Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 177.200 CA :: 64.562 CB :: 70.059 CG2 :: 22.077 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> HA :: 4.187 HB :: 4.232 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.74 C 0.23 M 0.01 HN Overlap>> 1.L59 1.L59 C Shift Assignments>> C :: 175.4(D) CA :: 62.648 CB :: 33.13(D) CG1 :: 21.917 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.154(D) HA :: 4.130 HB :: 2.026 HG11 :: 0.892 HG12 :: 0.892 HG13 :: 0.892 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.8(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.19 L 0.11 N 0.11 A 0.09 M 0.09 H 0.08 C 0.07 R 0.05 K 0.05 E 0.03 Y 0.03 F 0.03 S 0.01 C Shift Assignments>> C :: 174.3(D) CA :: 54.51(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.567(D) HA :: 4.683(D) HB2 :: 1.780 HB3 :: 1.780 HG2 :: 1.111 HG3 :: 1.111 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 127.0(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.P5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 176.2 CA :: 63.01(D) CB :: 32.33(D) CG :: 28.71 CD :: 51.36 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.311 HB2 :: 3.963(S) HB3 :: 3.569(S) HG2 :: 2.061 HG3 :: 2.061 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.85 M 0.12 C 0.01 HN Overlap>> 1.K97 1.K97 C Shift Assignments>> C :: 175.6 CA :: 50.75(D) CB :: 18.04(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.503(D) HA :: 4.623(D) HB1 :: 1.387 HB2 :: 1.387 HB3 :: 1.387 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.7(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 176.9 CA :: 63.36(D) CB :: 32.21(D) CG :: 27.89 CD :: 50.13 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.271 HB2 :: 2.242 HB3 :: 1.736 HG2 :: 1.708 HG3 :: 1.708 HD2 :: 2.762 HD3 :: 2.220(S) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.5 CA :: 58.38(D) CB :: 64.33(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.440(D) HA :: 4.509(D) HB2 :: 3.770 HB3 :: 3.770 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.9(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.71 M 0.23 C 0.03 L 0.01 C Shift Assignments>> C :: 177.6(D) CA :: 52.98(D) CB :: 19.45(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.490 HA :: 4.380(D) HB1 :: 1.442 HB2 :: 1.442 HB3 :: 1.442 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.1 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 C 0.37 M 0.11 K 0.06 I 0.06 C Shift Assignments>> C :: 176.3(D) CA :: 57.01(D) CB :: 30.46(D) CG :: 36.391 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.440(D) HA :: 4.260(D) HB2 :: 1.739 HB3 :: 1.544 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.7(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.H11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.51 C 0.48 C Shift Assignments>> C :: 175.2(D) CA :: 56.43(D) CB :: 31.16(D) CD2 :: 118.9 CE1 :: 138.7 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.270(D) HA :: 4.789(D) HB2 :: 3.241 HB3 :: 2.623 HD2 :: 7.122 HE1 :: 7.369 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.1(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T31 1.T31 C Shift Assignments>> C :: 170.500 CA :: 58.17(D) CB :: 64.25(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.295(D) HA :: 4.508(D) HB2 :: 4.116 HB3 :: 4.116 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.1(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 175.5(D) CA :: 57.99(D) CB :: 39.1(D) CD1 :: 133.55 CD2 :: 133.55 CE1 :: 118.0 CE2 :: 118.0 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.403(D) HA :: 4.683(D) HB2 :: 3.154 HB3 :: 2.886 HD1 :: 7.190 HD2 :: 7.190 HE1 :: 6.433 HE2 :: 6.433 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.6(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.A14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 M 0.2 C 0.02 L 0.01 C Shift Assignments>> C :: 177.3(D) CA :: 52.55(D) CB :: 19.59(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.368(D) HA :: 4.421(D) HB1 :: 1.195 HB2 :: 1.195 HB3 :: 1.195 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.7(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E15 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> E 0.39 C 0.38 M 0.09 I 0.07 K 0.04 HN Overlap>> 1.I101 1.I101 C Shift Assignments>> C :: 177.1 CA :: 57.19(D) CB :: 30.53(D) CG :: 36.719 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.426(D) HA :: 4.334(D) HB2 :: 2.240 HB3 :: 2.240 HG2 :: 0.38(A) HG3 :: 0.38(A) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 174.1(D) CA :: 45.52(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.469(D) HA2 :: 4.054(D) HA3 :: 4.054(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.9(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 E 0.39 M 0.1 I 0.06 K 0.03 HN Overlap>> 1.D70 1.F30 1.I101 1.V81 1.D70 1.F30 1.I101 1.V81 C Shift Assignments>> C :: 177.0(D) CA :: 56.9(D) CB :: 30.7(D) CG :: 36.947 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.359(D) HA :: 4.386(D) HB2 :: 2.313 HB3 :: 2.313 HG2 :: 2.537 HG3 :: 2.537 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.6(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 HN Overlap>> 1.G93 1.G39 1.G83 1.G93 1.G39 1.G83 C Shift Assignments>> C :: 173.9(D) CA :: 45.51(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.517(D) HA2 :: 3.986(D) HA3 :: 3.986(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.6(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L19 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.46 C 0.26 R 0.14 A 0.07 G 0.04 HN Overlap>> 1.L59 1.L59 C Shift Assignments>> C :: 177.2(D) CA :: 55.36(D) CB :: 42.78(D) CG :: 27.062 CD1 :: 25.962 CD2 :: 21.984 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.098(D) HA :: 4.446(D) HB2 :: 1.685 HB3 :: 1.588 HG :: 0.651 HD11 :: 0.352 HD12 :: 0.352 HD13 :: 0.352 HD21 :: -0.247(S) HD22 :: -0.247(S) HD23 :: -0.247(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.7(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.7 C 0.24 K 0.01 M 0.01 HN Overlap>> 1.V22 1.V22 C Shift Assignments>> C :: 175.9(D) CA :: 62.59(D) CB :: 32.93(D) CG2 :: 22.683 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.303(D) HA :: 4.156(D) HB :: 2.170 HG11 :: 1.043 HG12 :: 1.043 HG13 :: 1.043 HG21 :: 0.991 HG22 :: 0.991 HG23 :: 0.991 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.0(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 K 0.38 R 0.11 M 0.07 G 0.01 C Shift Assignments>> C :: 175.9(D) CA :: 56.36(D) CB :: 33.36(D) CG :: 23.774 CD :: 29.803 CE :: 42.310 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.511(D) HA :: 4.388(D) HB2 :: 1.748 HB3 :: 1.718 HG2 :: 1.281 HG3 :: 1.281 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.4(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.55 C 0.41 I 0.03 HN Overlap>> 1.V20 1.E50 1.V20 1.E50 C Shift Assignments>> C :: 175.7(D) CA :: 62.32(D) CB :: 35.388 CG1 :: 23.231 CG2 :: 20.837 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.226(D) HA :: 4.160(D) HB :: 1.918 HG11 :: 0.785 HG12 :: 0.785 HG13 :: 0.785 HG21 :: 0.604 HG22 :: 0.604 HG23 :: 0.604 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.0(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.F23 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.59 C 0.4 HN Overlap>> 1.D102 1.D102 C Shift Assignments>> C :: 175.4(D) CA :: 57.72(D) CB :: 40.13(D) CD1 :: 132.4 CD2 :: 132.4 CE1 :: 118.6(S) CE2 :: 118.6(A) CZ :: 128.9 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.518(D) HA :: 4.770(D) HB2 :: 3.218 HB3 :: 2.799 HD1 :: 7.171 HD2 :: 7.171 HE1 :: 7.153 HE2 :: 7.153 HZ :: 7.195 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.1(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.22 L 0.22 K 0.16 C 0.1 F 0.07 R 0.07 Y 0.06 N 0.05 HN Overlap>> 1.N54 1.D44 1.N54 1.D44 C Shift Assignments>> C :: 175.7(D) CA :: 54.59(D) CB :: 41.69(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.492(D) HA :: 4.740 HB2 :: 2.833 HB3 :: 2.112 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.3(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.N25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 D 0.23 C 0.14 Y 0.07 F 0.07 L 0.05 C Shift Assignments>> C :: 174.6(D) CA :: 53.18(D) CB :: 39.29(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.408(D) HA :: 4.783(D) HB2 :: 3.115 HB3 :: 2.634 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.2(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.84 M 0.13 C 0.01 HN Overlap>> 1.L91 1.L91 C Shift Assignments>> C :: 175.2(D) CA :: 51.05(D) CB :: 18.27(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.296(D) HA :: 4.627(D) HB1 :: 1.349 HB2 :: 1.349 HB3 :: 1.349 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.1(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.41 V 0.4 C 0.09 I 0.05 R 0.01 C Shift Assignments>> C :: 176.6 CA :: 63.17(D) CB :: 32.21(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.288 HB2 :: 2.140 HB3 :: 1.661 HG2 :: 2.282 HG3 :: 1.959 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.A28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> A 0.72 M 0.23 C 0.02 L 0.01 HN Overlap>> 1.F33 1.D62 1.V61 1.F33 1.D62 1.V61 C Shift Assignments>> C :: 177.7(D) CA :: 52.87(D) CB :: 19.38(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.459(D) HA :: 4.323(D) HB1 :: 0.538(S) HB2 :: 0.538(S) HB3 :: 0.538(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.6(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E29 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.41 E 0.39 M 0.08 I 0.07 K 0.02 C Shift Assignments>> C :: 176.1(D) CA :: 56.82(D) CB :: 30.66(D) CG :: 37.230 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.485(D) HA :: 4.297(D) HB2 :: 1.991 HB3 :: 1.991 HG2 :: 3.82(A) HG3 :: 3.82(A) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.0(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.38 Y 0.35 C 0.26 HN Overlap>> 1.I101 1.I53 1.E17 1.I101 1.I53 1.E17 C Shift Assignments>> C :: 175.6(D) CA :: 57.84(D) CB :: 39.89(D) CD1 :: 131.3 CD2 :: 131.3 CZ :: 128.9 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.270(D) HA :: 4.783(D) HB2 :: 2.894 HB3 :: 2.894 HD1 :: 6.361 HD2 :: 6.361 HZ :: 6.655 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.6(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.T31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 HN Overlap>> 1.S12 1.S12 C Shift Assignments>> C :: 173.8(D) CA :: 62.22(D) CB :: 70.33(D) CG2 :: 22.398 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.246(D) HA :: 4.371(D) HB :: 3.852 HG21 :: 0.326 HG22 :: 0.326 HG23 :: 0.326 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.1(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 175.7(D) CA :: 61.26(D) CB :: 39.01(D) CG1 :: 28.117 CG2 :: 16.410 CD1 :: 15.009 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.203(D) HA :: 4.197(D) HB :: 1.398 HG12 :: 1.665 HG13 :: 0.577 HG21 :: -0.196(S) HG22 :: -0.196(S) HG23 :: -0.196(S) HD11 :: 0.369 HD12 :: 0.369 HD13 :: 0.369 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.4(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.F33 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Suspicious N Shifts: Duplicate PRTL>> Y 0.57 C 0.42 HN Overlap>> 1.D62 1.V61 1.A28 1.D62 1.V61 1.A28 C Shift Assignments>> C :: 175.2(D) CA :: 57.72(D) CB :: 39.91(D) CD1 :: 133.5 CD2 :: 132.9 CE1 :: 118.6(S) CE2 :: 118.6(A) CZ :: 130.5 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.380(D) HA :: 4.267 HB2 :: 2.497 HB3 :: 1.401(S) HD1 :: 7.152 HD2 :: 6.841 HE1 :: 6.858 HE2 :: 6.858 HZ :: 7.237 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.6(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.47 L 0.21 M 0.19 C 0.09 K 0.01 C Shift Assignments>> C :: 177.3(D) CA :: 52.49(D) CB :: 21.666 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.373(D) HA :: 4.459(D) HB1 :: 1.840 HB2 :: 1.840 HB3 :: 1.840 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.0(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.66 C 0.33 C Shift Assignments>> C :: 175.7(D) CA :: 62.43(D) CB :: 33.28(D) CG1 :: 23.011 CG2 :: 23.194 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.195(D) HA :: 4.214(D) HB :: 1.639 HG11 :: 1.143 HG12 :: 1.143 HG13 :: 1.143 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.2(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.D36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.24 L 0.22 K 0.15 C 0.1 F 0.07 R 0.07 N 0.06 Y 0.05 C Shift Assignments>> C :: 176.7(D) CA :: 54.35(D) CB :: 41.68(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.540(D) HA :: 4.793(D) HB2 :: 3.362 HB3 :: 2.217 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 123.9(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.T37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 175.0(D) CA :: 62.34(D) CB :: 69.87(D) CG2 :: 22.751 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.274(D) HA :: 4.407(D) HB :: 4.529 HG21 :: 1.315 HG22 :: 1.315 HG23 :: 1.315 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.8(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 K 0.35 R 0.23 M 0.02 G 0.02 C Shift Assignments>> C :: 177.1(D) CA :: 57.04(D) CB :: 33.11(D) CG :: 25.101 CD :: 29.248 CE :: 42.752 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.448(D) HA :: 4.406(D) HB2 :: 1.966 HB3 :: 1.966 HG2 :: 0.601 HG3 :: 0.601 HD2 :: 1.3 HD3 :: 1.3 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.1(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 HN Overlap>> 1.G93 1.G93 1.G83 1.G18 1.G83 1.G18 C Shift Assignments>> C :: 173.9(D) CA :: 45.36(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.433(D) HA2 :: 4.023(D) HA3 :: 4.023(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.6(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 175.9(D) CA :: 62.32(D) CB :: 33.15(D) CG1 :: 21.658 CG2 :: 22.082 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.067(D) HA :: 4.219(D) HB :: 2.429 HG11 :: 1.003 HG12 :: 1.003 HG13 :: 1.003 HG21 :: 0.787 HG22 :: 0.787 HG23 :: 0.787 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.2(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 M 0.2 C 0.02 L 0.01 HN Overlap>> 1.A52 1.A52 C Shift Assignments>> C :: 177.5(D) CA :: 52.6(D) CB :: 19.43(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.493(D) HA :: 4.459(D) HB1 :: 1.129 HB2 :: 1.129 HB3 :: 1.129 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.1(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.18 R 0.17 C 0.17 H 0.15 K 0.14 E 0.13 V 0.02 C Shift Assignments>> C :: 176.8(D) CA :: 56.32(D) CB :: 31.44(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.519(D) HA :: 4.546(D) HB2 :: 2.086 HB3 :: 2.086 HG2 :: 1.565 HG3 :: 1.565 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.3(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.T43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.5(D) CA :: 61.78(D) CB :: 70.2(D) CG2 :: 22.270 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.516(D) HA :: 4.505(D) HB :: 4.447 HG21 :: 1.200 HG22 :: 1.200 HG23 :: 1.200 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.8(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.D44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.23 L 0.22 K 0.16 C 0.1 F 0.08 R 0.06 Y 0.06 N 0.05 HN Overlap>> 1.D24 1.N54 1.D24 1.N54 C Shift Assignments>> C :: 176.6(D) CA :: 54.6(D) CB :: 41.6(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.492(D) HA :: 4.720(D) HB2 :: 2.791 HB3 :: 2.791 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.3(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 HN Overlap>> 1.G71 1.G71 C Shift Assignments>> C :: 174.6(D) CA :: 45.63(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.409(D) HA2 :: 4.060(D) HA3 :: 4.060(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.0(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.72 L 0.11 C 0.08 R 0.05 HN Overlap>> 1.G58 1.G58 C Shift Assignments>> C :: 173.4(D) CA :: 45.12 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.317(D) HA2 :: 4.026(D) HA3 :: 4.026(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.5(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.19 N 0.13 C 0.11 K 0.09 F 0.05 R 0.04 Y 0.03 C Shift Assignments>> C :: 175.0(D) CA :: 52.74(D) CB :: 41.55(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.422(D) HA :: 4.945(D) HB2 :: 2.888 HB3 :: 1.931 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.6(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.43 V 0.4 C 0.07 I 0.05 C Shift Assignments>> C :: 176.7(D) CA :: 63.77(D) CB :: 32.09(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.687 HB2 :: 2.292 HB3 :: 1.747 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.F49 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 175.7(D) CA :: 58.03(D) CB :: 39.5(D) CE1 :: 118.4(S) CE2 :: 118.4(A) CZ :: 130.4 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.378(D) HA :: 4.685(D) HB2 :: 2.449 HB3 :: 1.985 HD1 :: 7.187 HD2 :: 7.187 HE1 :: 6.393 HE2 :: 6.393 HZ :: 6.841 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.4(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.E50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 E 0.38 M 0.1 I 0.06 K 0.02 HN Overlap>> 1.V22 1.V22 C Shift Assignments>> C :: 176.0(D) CA :: 56.64(D) CB :: 30.86(D) CG :: 37.140 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.178(D) HA :: 4.375(D) HB2 :: 1.924 HB3 :: 1.766 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.1(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 175.7(D) CA :: 62.43(D) CB :: 33.08(D) CG1 :: 22.081 CG2 :: 22.082 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.206(D) HA :: 4.179(D) HB :: 1.791 HG11 :: 0.839 HG12 :: 0.839 HG13 :: 0.839 HG21 :: 0.787 HG22 :: 0.787 HG23 :: 0.787 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.5(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.76 M 0.2 C 0.02 HN Overlap>> 1.A41 1.A41 C Shift Assignments>> C :: 177.5(D) CA :: 52.5(D) CB :: 19.32(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.462(D) HA :: 4.465(D) HB1 :: 1.340 HB2 :: 1.340 HB3 :: 1.340 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.0(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.71 C 0.28 HN Overlap>> 1.F30 1.I101 1.F30 1.I101 C Shift Assignments>> C :: 176.0(D) CA :: 61.39(D) CB :: 39.08(D) CG1 :: 27.906 CG2 :: 17.574 CD1 :: 14.097 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.252(D) HA :: 4.247(D) HB :: 1.764 HG12 :: 1.307 HG13 :: 0.700 HG21 :: 0.541 HG22 :: 0.541 HG23 :: 0.541 HD11 :: -0.094 HD12 :: -0.094 HD13 :: -0.094 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.34 D 0.26 C 0.13 Y 0.07 F 0.07 L 0.07 HN Overlap>> 1.D24 1.D24 1.D44 1.D44 C Shift Assignments>> C :: 175.3(D) CA :: 53.31(D) CB :: 39.6(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.566(D) HA :: 5.431 HB2 :: 2.675 HB3 :: 2.675 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.3(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.66 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> C :: 171.9(D) CA :: 44.97(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.297(D) HA2 :: 4.289(D) HA3 :: 4.289(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.2(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P56 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.43 V 0.42 C 0.07 I 0.04 C Shift Assignments>> C :: 177.300 CA :: 63.9(D) CB :: 32.29(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.258 HB2 :: 2.283 HB3 :: 1.670 HG2 :: 0.842 HG3 :: 0.512(S) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.D57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.22 L 0.22 K 0.16 C 0.1 F 0.08 R 0.06 Y 0.06 N 0.05 C Shift Assignments>> C :: 176.7(D) CA :: 54.76(D) CB :: 41.6(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.521(D) HA :: 4.683(D) HB2 :: 2.886 HB3 :: 2.568 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.8(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 HN Overlap>> 1.G46 1.G46 C Shift Assignments>> C :: 173.8(D) CA :: 45.58(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.280(D) HA2 :: 4.035(D) HA3 :: 4.035(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.6(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.53 C 0.26 R 0.13 G 0.05 HN Overlap>> 1.V3 1.L19 1.V3 1.L19 C Shift Assignments>> C :: 177.1(D) CA :: 55.4(D) CB :: 42.95(D) CG :: 26.711 CD1 :: 26.711 CD2 :: 24.188 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.114(D) HA :: 4.459(D) HB2 :: 1.618 HB3 :: 1.281 HG :: 0.965 HD11 :: 0.965 HD12 :: 0.965 HD13 :: 0.965 HD21 :: 0.968 HD22 :: 0.968 HD23 :: 0.968 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.7(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.76 C 0.23 HN Overlap>> 1.D67 1.D67 C Shift Assignments>> C :: 176.1(D) CA :: 62.67(D) CB :: 32.85(D) CG1 :: 21.257 CG2 :: 21.674 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.375(D) HA :: 4.348 HB :: 2.027 HG11 :: 1.029 HG12 :: 1.029 HG13 :: 1.029 HG21 :: 0.927 HG22 :: 0.927 HG23 :: 0.927 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.9(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.71 C 0.25 M 0.01 HN Overlap>> 1.F33 1.F33 1.A28 1.A28 C Shift Assignments>> C :: 175.6(D) CA :: 62.42(D) CB :: 33.17(D) CG1 :: 22.078 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.365(D) HA :: 4.222(D) HB :: 1.917 HG11 :: 1.130 HG12 :: 1.130 HG13 :: 1.130 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.6(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.D62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.23 L 0.22 K 0.15 C 0.1 F 0.07 R 0.06 Y 0.06 N 0.06 HN Overlap>> 1.F33 1.F33 1.A28 1.A28 C Shift Assignments>> C :: 175.8(D) CA :: 54.46(D) CB :: 41.64(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.486(D) HA :: 4.708(D) HB2 :: 2.637 HB3 :: 2.637 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.6(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.73 M 0.22 C 0.02 L 0.01 C Shift Assignments>> C :: 177.5(D) CA :: 52.78(D) CB :: 19.5(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.292(D) HA :: 4.381(D) HB1 :: 1.131 HB2 :: 1.131 HB3 :: 1.131 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.9(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.24 K 0.24 C 0.24 R 0.08 H 0.07 E 0.05 V 0.03 HN Overlap>> 1.D70 1.D70 1.N86 1.N86 C Shift Assignments>> C :: 176.7(D) CA :: 56.57(D) CB :: 33.2(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.437(D) HA :: 4.406(D) HB2 :: 1.769 HB3 :: 1.769 HG2 :: 0.726 HG3 :: 0.726 HD2 :: 1.387 HD3 :: 1.387 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.8(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.48 P 0.24 C 0.17 I 0.03 K 0.01 M 0.01 C Shift Assignments>> C :: 176.4(D) CA :: 62.68(D) CB :: 33.700 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.332(D) HA :: 4.288(D) HB :: 2.058 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.8(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.1(D) CA :: 61.7(D) CB :: 70.35(D) CG2 :: 21.640 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.311(D) HA :: 4.492(D) HB :: 3.895 HG21 :: 1.026 HG22 :: 1.026 HG23 :: 1.026 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.4(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.D67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.23 D 0.23 K 0.16 C 0.1 R 0.07 F 0.07 Y 0.05 N 0.05 HN Overlap>> 1.D78 1.V60 1.D78 1.V60 C Shift Assignments>> C :: 176.9(D) CA :: 54.51(D) CB :: 41.74(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.426(D) HA :: 4.728(D) HB2 :: 3.036 HB3 :: 2.769 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.8(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.N68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.3 C 0.22 Y 0.13 D 0.1 F 0.09 E 0.06 M 0.02 L 0.02 I 0.01 C Shift Assignments>> C :: 174.600 CA :: 54.507 CB :: 38.008 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.471 HA :: 4.513 HB2 :: 2.754 HB3 :: 2.635 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 125.076 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.N69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.37 D 0.22 C 0.15 Y 0.09 F 0.08 L 0.05 C Shift Assignments>> C :: 175.2(D) CA :: 53.53(D) CB :: 39.12(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.522(D) HA :: 4.042 HB2 :: 3.074 HB3 :: 2.685 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.4(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.D70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.22 L 0.21 K 0.16 C 0.1 F 0.08 Y 0.07 R 0.06 N 0.05 HN Overlap>> 1.K64 1.V81 1.E17 1.K64 1.V81 1.E17 C Shift Assignments>> C :: 176.9(D) CA :: 54.78(D) CB :: 41.51(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.403(D) HA :: 4.720(D) HB2 :: 2.935 HB3 :: 2.296 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.7(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 HN Overlap>> 1.G45 1.G45 C Shift Assignments>> C :: 174.6(D) CA :: 45.77(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.455(D) HA2 :: 4.073(D) HA3 :: 4.073(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.0(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.5(D) CA :: 62.61(D) CB :: 70.24(D) CG2 :: 22.777 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.144(D) HA :: 4.366(D) HB :: 3.501 HG21 :: 0.936 HG22 :: 0.936 HG23 :: 0.936 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.6(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 176.2(D) CA :: 58.27(D) CB :: 39.12(D) CD1 :: 132.7 CD2 :: 131.7 CE1 :: 118.1 CE2 :: 117.3 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.354(D) HA :: 4.676(D) HB2 :: 2.535 HB3 :: 2.408 HD1 :: 6.765 HD2 :: 6.604 HE1 :: 6.835 HE2 :: 6.668 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.2(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.G74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.5(D) CA :: 45.36(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.349(D) HA2 :: 3.989(D) HA3 :: 3.989(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.6(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V75 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> V 0.63 C 0.36 C Shift Assignments>> C :: 175.7(D) CA :: 62.58(D) CB :: 33.14(D) CG1 :: 23.788 CG2 :: 22.635 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.005(D) HA :: 4.123(D) HB :: 0.130(S) HG11 :: 0.450 HG12 :: 0.450 HG13 :: 0.450 HG21 :: 0.387 HG22 :: 0.387 HG23 :: 0.387 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.1(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.56 C 0.42 C Shift Assignments>> C :: 175.7(D) CA :: 62.11(D) CB :: 35.918 CG1 :: 22.332 CG2 :: 21.532 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.260(D) HA :: 4.182(D) HB :: 1.804 HG11 :: 0.897 HG12 :: 0.897 HG13 :: 0.897 HG21 :: 0.859 HG22 :: 0.859 HG23 :: 0.859 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.7(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 175.4(D) CA :: 57.95(D) CB :: 39.33(D) CD1 :: 133.5 CD2 :: 133.5 CE1 :: 117.0 CE2 :: 117.0 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.477(D) HA :: 4.698(D) HB2 :: 2.770 HB3 :: 2.643 HD1 :: 6.555 HD2 :: 6.555 HE1 :: 6.156 HE2 :: 6.156 HH :: 7.907 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 125.2(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.D78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 L 0.22 K 0.15 C 0.1 F 0.07 N 0.06 R 0.06 Y 0.05 HN Overlap>> 1.D67 1.D67 C Shift Assignments>> C :: 175.2(D) CA :: 54.28(D) CB :: 41.63(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.456(D) HA :: 4.708(D) HB2 :: 2.414 HB3 :: 2.414 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.8(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.11 C 0.01 C Shift Assignments>> C :: 175.3(D) CA :: 50.7(D) CB :: 18.45(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.166(D) HA :: 4.616(D) HB1 :: 1.464 HB2 :: 1.464 HB3 :: 1.464 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.0(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.4 P 0.38 C 0.11 I 0.05 R 0.01 K 0.01 C Shift Assignments>> C :: 177.0(D) CA :: 62.86(D) CB :: 32.24(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.548 HB2 :: 2.268 HB3 :: 2.035 HG2 :: 0.935 HG3 :: 0.935 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.V81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.77 C 0.22 HN Overlap>> 1.D70 1.D70 1.E17 1.E17 C Shift Assignments>> C :: 176.3(D) CA :: 62.72(D) CB :: 32.93(D) CG1 :: 21.115 CG2 :: 21.105 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.353(D) HA :: 4.172(D) HB :: 1.998 HG11 :: 0.980 HG12 :: 0.980 HG13 :: 0.980 HG21 :: 0.947 HG22 :: 0.947 HG23 :: 0.947 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.7(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E82 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> E 0.37 C 0.35 M 0.15 K 0.07 I 0.03 C Shift Assignments>> C :: 176.7(D) CA :: 56.79(D) CB :: 30.64(D) CG :: 35.951 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.606(D) HA :: 4.144 HB2 :: 2.179 HB3 :: 1.970 HG2 :: 0.458(A) HG3 :: 0.458(A) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.4(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 HN Overlap>> 1.G93 1.G39 1.G93 1.G39 1.G18 1.G18 C Shift Assignments>> C :: 173.5(D) CA :: 45.4(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.410(D) HA2 :: 3.986(D) HA3 :: 3.986(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.6(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.4 D 0.22 C 0.15 Y 0.08 F 0.07 L 0.05 C Shift Assignments>> C :: 174.9(D) CA :: 53.22(D) CB :: 39.12(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.352(D) HA :: 5.075 HB2 :: 2.590 HB3 :: 2.393 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.6(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Y85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 175.4(D) CA :: 58.04(D) CB :: 39.830 CD1 :: 131.7 CD2 :: 132.1 CE1 :: 119.7 CE2 :: 119.7 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.255(D) HA :: 4.725 HB2 :: 2.978 HB3 :: 2.256 HD1 :: 7.388 HD2 :: 7.293 HE1 :: 7.019 HE2 :: 7.019 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.8(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.N86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 D 0.22 C 0.15 Y 0.08 F 0.07 L 0.05 HN Overlap>> 1.K64 1.K64 C Shift Assignments>> C :: 175.1(D) CA :: 53.31(D) CB :: 39.15(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.520(D) HA :: 4.614(D) HB2 :: 2.624 HB3 :: 2.624 HD22 :: 5.902 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.8(D) ND2 :: 111.826 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 175.7(D) CA :: 62.66(D) CB :: 32.97(D) CG1 :: 20.624 CG2 :: 21.311 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.110(D) HA :: 4.185(D) HB :: 1.842 HG11 :: 0.617 HG12 :: 0.617 HG13 :: 0.617 HG21 :: 0.470 HG22 :: 0.470 HG23 :: 0.470 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.9(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.37 D 0.22 C 0.15 Y 0.09 F 0.07 L 0.05 C Shift Assignments>> C :: 175.3(D) CA :: 53.51(D) CB :: 39.1(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.583(D) HA :: 4.862(D) HB2 :: 2.904 HB3 :: 2.467 HD22 :: 5.831 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 121.9(D) ND2 :: 105.447 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 176.2(D) CA :: 62.68(D) CB :: 33.04(D) CG1 :: 21.772 CG2 :: 21.802 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.134(D) HA :: 4.272(D) HB :: 1.920 HG11 :: 1.043 HG12 :: 1.043 HG13 :: 1.043 HG21 :: 0.967 HG22 :: 0.967 HG23 :: 0.967 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.1(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 174.5(D) CA :: 62.43(D) CB :: 70.14(D) CG2 :: 21.219 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.327(D) HA :: 4.442(D) HB :: 3.462 HG21 :: 0.708 HG22 :: 0.708 HG23 :: 0.708 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.8(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L91 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.36 C 0.29 R 0.16 A 0.14 G 0.02 HN Overlap>> 1.A26 1.A26 C Shift Assignments>> C :: 177.1(D) CA :: 55.28(D) CB :: 42.53(D) CG :: 27.692 CD1 :: 25.437 CD2 :: 21.244 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.332(D) HA :: 4.471(D) HB2 :: 1.496 HB3 :: 0.968 HG :: 1.014 HD11 :: 0.367 HD12 :: 0.367 HD13 :: 0.367 HD21 :: -0.169(S) HD22 :: -0.169(S) HD23 :: -0.169(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.1(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 H 0.16 C 0.16 E 0.15 R 0.1 L 0.07 I 0.07 M 0.02 C Shift Assignments>> C :: 176.000 CA :: 57.361 CB :: 28.437 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.389 HA :: 3.855 HB2 :: 1.896 HB3 :: 1.470 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 128.722 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.G93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.77 L 0.08 C 0.07 R 0.03 HN Overlap>> 1.G39 1.G83 1.G18 1.G39 1.G83 1.G18 C Shift Assignments>> C :: 173.3(D) CA :: 45.31(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.444(D) HA2 :: 4.034(D) HA3 :: 4.034(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.6(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.29 C 0.16 L 0.06 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 172.300 CA :: 50.492 CB :: 40.278 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.665 HA :: 5.293 HB2 :: 2.348 HB3 :: 1.971 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.977 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.42 V 0.41 C 0.08 I 0.04 C Shift Assignments>> C :: 176.7(D) CA :: 63.54(D) CB :: 32.29(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.643 HB2 :: 2.348 HB3 :: 1.971 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.I96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 176.2(D) CA :: 61.41(D) CB :: 38.74(D) CG1 :: 26.636 CG2 :: 18.011 CD1 :: 14.586 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.311(D) HA :: 4.192(D) HB :: 2.340 HG12 :: 1.526 HG13 :: 1.165 HG21 :: 0.998 HG22 :: 0.998 HG23 :: 0.998 HD11 :: 0.568 HD12 :: 0.568 HD13 :: 0.568 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.4(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K97 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.25 M 0.25 K 0.24 R 0.06 H 0.06 E 0.06 V 0.03 HN Overlap>> 1.A6 1.A6 C Shift Assignments>> C :: 176.0(D) CA :: 56.43 CB :: 33.54(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.460(D) HA :: 4.421(D) HB2 :: 2.659(S) HB3 :: 2.659(S) HG2 :: 1.881 HG3 :: 1.881 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.6(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.27 C 0.23 Y 0.14 F 0.09 D 0.08 E 0.08 M 0.02 L 0.01 I 0.01 C Shift Assignments>> C :: 172.200 CA :: 54.735 CB :: 37.855 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.902 HA :: 4.359 HB2 :: 3.096 HB3 :: 3.096 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.183 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.M99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.42 M 0.33 C 0.24 C Shift Assignments>> CA :: 52.862 CB :: 33.530 CE :: 17.416 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.519 HA :: 4.822 HB2 :: 2.305 HB3 :: 2.305 HG2 :: 2.075 HG3 :: 2.075 HE1 :: 2.100 HE2 :: 2.100 HE3 :: 2.100 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.887 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.P100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.42 V 0.41 C 0.08 I 0.04 C Shift Assignments>> C :: 176.7(D) CA :: 63.54(D) CB :: 32.29(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.931 HB2 :: 2.152 HB3 :: 1.999 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.I101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.68 C 0.31 HN Overlap>> 1.E15 1.F30 1.E15 1.F30 1.I53 1.E17 1.I53 1.E17 C Shift Assignments>> C :: 175.7(D) CA :: 61.37(D) CB :: 39.42(D) CG1 :: 29.297 CG2 :: 18.137 CD1 :: 15.360 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.320(D) HA :: 4.333(D) HB :: 1.726 HG12 :: 1.682 HG13 :: 1.470 HG21 :: 0.904 HG22 :: 0.904 HG23 :: 0.904 HD11 :: 0.928 HD12 :: 0.928 HD13 :: 0.928 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Unknown N Shifts: Duplicate PRTL>> D 0.23 L 0.22 K 0.15 C 0.1 R 0.07 F 0.07 Y 0.05 N 0.05 HN Overlap>> 1.F23 1.F23 C Shift Assignments>> C :: 175.9(D) CA :: 54.4(D) CB :: 41.72(D) Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.488(D) HA :: 4.770(D) HB2 :: 2.914 HB3 :: 2.424 HD2 :: 1.405(U) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.1(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 175.8(D) CA :: 62.48(D) CB :: 33.11(D) CG1 :: 22.639 CG2 :: 21.421 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.121(D) HA :: 4.210(D) HB :: 1.855 HG11 :: 0.845 HG12 :: 0.845 HG13 :: 0.845 HG21 :: 0.733 HG22 :: 0.733 HG23 :: 0.733 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.6(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.25 C 0.25 K 0.24 R 0.07 H 0.06 E 0.06 V 0.03 C Shift Assignments>> C :: 176.5(D) CA :: 56.41(D) CB :: 33.51(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.581(D) HA :: 4.518(D) HB2 :: 1.751 HB3 :: 1.851 HG2 :: 1.261 HG3 :: 1.261 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.9(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.C105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.22 K 0.17 R 0.16 C 0.16 E 0.15 M 0.07 L 0.01 I 0.01 C Shift Assignments>> C :: 174.8(D) CA :: 55.41(D) CB :: 29.587 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.577(D) HA :: 5.043 HB2 :: 3.270 HB3 :: 2.308 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.5(D) Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.I106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.71 C 0.28 C Shift Assignments>> C :: 175.8(D) CA :: 61.43(D) CB :: 39.35(D) CG1 :: 26.364 CG2 :: 18.434 CD1 :: 14.405 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.549(D) HA :: 4.302(D) HB :: 1.972 HG12 :: 1.350 HG13 :: 0.849 HG21 :: 0.941 HG22 :: 0.941 HG23 :: 0.941 HD11 :: 0.845 HD12 :: 0.845 HD13 :: 0.845 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.6(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E107 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.4 E 0.39 M 0.11 I 0.06 K 0.02 C Shift Assignments>> C :: 175.9(D) CA :: 56.73(D) CB :: 30.9(D) CG :: 37.043 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.637(D) HA :: 4.443(D) HB2 :: 1.997 HB3 :: 1.997 HG2 :: 1.177(S) HG3 :: 1.177(S) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.8(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 C 0.13 L 0.04 C Shift Assignments>> C :: 172.8(D) CA :: 46.58(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.099(D) HA2 :: 3.862(D) HA3 :: 3.862(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.3(D) Ave N Shift Values>> N :: 109.91(4.29) ########################################################################### Overall Results: #Consistent: 7 #Clerical: 85 #Suspicious: 10 #Anomalous: 3 #Mistyped: 3 #Indeterminable: 0 Typing Results: #Consistent: 104 #Suspicious: 0 #Mistyped: 3 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 108 #Suspicious: 0 C Shift Results: #Consistent: 136 #Duplicate: 273 #Unknown: 0 #Suspicious: 3 #Anomalous: 3 H Shift Results: #Consistent: 416 #Duplicate: 187 #Unknown: 1 #Suspicious: 22 #Anomalous: 6 N Shift Results: #Consistent: 8 #Duplicate: 92 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V3 C = 175.4(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.8640e-01 1.V3 CB = 33.13(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.0563e-01 1.V3 H = 8.154(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.4810e-01 1.V3 N = 121.8(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.7504e-01 1.K4 C = 174.3(D), Expected = 176.46, Std = 2.0500, ChiSquare = 2.9204e-01 1.K4 CA = 54.51(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.0041e-01 1.K4 H = 8.567(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.8769e-01 1.K4 HA = 4.683(D), Expected = 4.28, Std = 0.4500, ChiSquare = 3.7049e-01 1.K4 N = 127.0(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.5534e-01 1.P5 CA = 63.01(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.5964e-01 1.P5 CB = 32.33(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.3562e-01 1.P5 HB2 = 3.963(S), Expected = 2.05, Std = 0.3900, ChiSquare = 9.3366e-07 1.P5 HB3 = 3.569(S), Expected = 2.05, Std = 0.3900, ChiSquare = 9.8251e-05 1.A6 CA = 50.75(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.4204e-01 1.A6 CB = 18.04(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.4203e-01 1.A6 H = 8.503(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1356e-01 1.A6 HA = 4.623(D), Expected = 4.26, Std = 0.4200, ChiSquare = 3.8743e-01 1.A6 N = 125.7(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.0441e-01 1.P7 CA = 63.36(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.7082e-01 1.P7 CB = 32.21(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.9506e-01 1.P7 HD3 = 2.220(S), Expected = 3.63, Std = 0.4000, ChiSquare = 4.2348e-04 1.S8 CA = 58.38(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.2859e-01 1.S8 CB = 64.33(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.3568e-01 1.S8 H = 8.440(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.0883e-01 1.S8 HA = 4.509(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.9814e-01 1.S8 N = 115.9(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.1934e-01 1.A9 C = 177.6(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.2690e-01 1.A9 CA = 52.98(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.3037e-01 1.A9 CB = 19.45(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.6624e-01 1.A9 HA = 4.380(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.7510e-01 1.E10 C = 176.3(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.6526e-01 1.E10 CA = 57.01(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.5149e-01 1.E10 CB = 30.46(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.3214e-01 1.E10 H = 8.440(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.6978e-01 1.E10 HA = 4.260(D), Expected = 4.26, Std = 0.4300, ChiSquare = 1.0000e+00 1.E10 N = 119.7(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.9000e-01 1.H11 C = 175.2(D), Expected = 175.19, Std = 2.1400, ChiSquare = 9.9627e-01 1.H11 CA = 56.43(D), Expected = 56.37, Std = 2.4000, ChiSquare = 9.8006e-01 1.H11 CB = 31.16(D), Expected = 29.95, Std = 2.1500, ChiSquare = 5.7358e-01 1.H11 H = 8.270(D), Expected = 8.25, Std = 0.7400, ChiSquare = 9.7844e-01 1.H11 HA = 4.789(D), Expected = 4.62, Std = 0.5100, ChiSquare = 7.4036e-01 1.H11 N = 120.1(D), Expected = 119.44, Std = 4.5200, ChiSquare = 8.8391e-01 1.S12 CA = 58.17(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.5034e-01 1.S12 CB = 64.25(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.7440e-01 1.S12 H = 8.295(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.9357e-01 1.S12 HA = 4.508(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.9629e-01 1.S12 N = 117.1(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.3950e-01 1.Y13 C = 175.5(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.5359e-01 1.Y13 CA = 57.99(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.9093e-01 1.Y13 CB = 39.1(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.7853e-01 1.Y13 H = 8.403(D), Expected = 8.37, Std = 0.7500, ChiSquare = 9.6490e-01 1.Y13 HA = 4.683(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.2460e-01 1.Y13 N = 122.6(D), Expected = 120.79, Std = 4.6900, ChiSquare = 6.9955e-01 1.A14 C = 177.3(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.1859e-01 1.A14 CA = 52.55(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.6714e-01 1.A14 CB = 19.59(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.0917e-01 1.A14 H = 8.368(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.7948e-01 1.A14 HA = 4.421(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.0147e-01 1.A14 N = 125.7(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.0441e-01 1.E15 CA = 57.19(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.1636e-01 1.E15 CB = 30.53(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.0259e-01 1.E15 H = 8.426(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.8788e-01 1.E15 HA = 4.334(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.6336e-01 1.E15 HG2 = 0.38(A), Expected = 2.31, Std = 0.2100, ChiSquare = 3.9111e-20 1.E15 HG3 = 0.38(A), Expected = 2.31, Std = 0.2100, ChiSquare = 3.9111e-20 1.E15 N = 120.5(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.6099e-01 1.G16 C = 174.1(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.7533e-01 1.G16 CA = 45.52(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9356e-01 1.G16 H = 8.469(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.6161e-01 1.G16 HA2 = 4.054(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.9486e-01 1.G16 HA3 = 4.054(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.5656e-01 1.G16 N = 109.9(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.9814e-01 1.E17 C = 177.0(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.7353e-01 1.E17 CA = 56.9(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.1231e-01 1.E17 CB = 30.7(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.3206e-01 1.E17 H = 8.359(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.7515e-01 1.E17 HA = 4.386(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.6950e-01 1.E17 N = 120.6(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.8266e-01 1.G18 C = 173.9(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.4247e-01 1.G18 CA = 45.51(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9913e-01 1.G18 H = 8.517(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.1096e-01 1.G18 HA2 = 3.986(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.2829e-01 1.G18 HA3 = 3.986(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.8866e-01 1.G18 N = 109.6(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4239e-01 1.L19 C = 177.2(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.1237e-01 1.L19 CA = 55.36(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.9560e-01 1.L19 CB = 42.78(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.2554e-01 1.L19 H = 8.098(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.5112e-01 1.L19 HA = 4.446(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.8863e-01 1.L19 HD21 = -0.247(S), Expected = 0.76, Std = 0.2800, ChiSquare = 3.2262e-04 1.L19 HD22 = -0.247(S), Expected = 0.76, Std = 0.2800, ChiSquare = 3.2262e-04 1.L19 HD23 = -0.247(S), Expected = 0.76, Std = 0.2800, ChiSquare = 3.2262e-04 1.L19 N = 121.7(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.4515e-01 1.V20 C = 175.9(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.1761e-01 1.V20 CA = 62.59(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.7114e-01 1.V20 CB = 32.93(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.8758e-01 1.V20 H = 8.303(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.8539e-01 1.V20 HA = 4.156(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.9440e-01 1.V20 N = 122.0(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.4337e-01 1.K21 C = 175.9(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.8472e-01 1.K21 CA = 56.36(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.3107e-01 1.K21 CB = 33.36(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.7801e-01 1.K21 H = 8.511(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.4933e-01 1.K21 HA = 4.388(D), Expected = 4.28, Std = 0.4500, ChiSquare = 8.1033e-01 1.K21 N = 126.4(D), Expected = 121.16, Std = 4.1100, ChiSquare = 2.0233e-01 1.V22 C = 175.7(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.9607e-01 1.V22 CA = 62.32(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5803e-01 1.V22 H = 8.226(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.2818e-01 1.V22 HA = 4.160(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.0000e+00 1.V22 N = 122.0(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.4337e-01 1.F23 Typing: Mistyped 1.F23 C = 175.4(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.6630e-01 1.F23 CA = 57.72(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.4607e-01 1.F23 CB = 40.13(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.2969e-01 1.F23 CE1 = 118.6(S), Expected = 130.48, Std = 1.2900, ChiSquare = 3.2825e-20 1.F23 CE2 = 118.6(A), Expected = 130.60, Std = 0.9700, ChiSquare = 3.7450e-35 1.F23 H = 8.518(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.9464e-01 1.F23 HA = 4.770(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.9593e-01 1.F23 N = 124.1(D), Expected = 120.69, Std = 4.1800, ChiSquare = 4.1462e-01 1.D24 C = 175.7(D), Expected = 176.41, Std = 1.7700, ChiSquare = 6.8832e-01 1.D24 CA = 54.59(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.7341e-01 1.D24 CB = 41.69(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.5331e-01 1.D24 H = 8.492(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.7625e-01 1.D24 N = 122.3(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.0855e-01 1.N25 C = 174.6(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.5035e-01 1.N25 CA = 53.18(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.9746e-01 1.N25 CB = 39.29(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.2339e-01 1.N25 H = 8.408(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.5338e-01 1.N25 HA = 4.783(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.3147e-01 1.N25 N = 119.2(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.8736e-01 1.A26 C = 175.2(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.3300e-01 1.A26 CA = 51.05(D), Expected = 53.16, Std = 2.0600, ChiSquare = 3.0571e-01 1.A26 CB = 18.27(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.3345e-01 1.A26 H = 8.296(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.7288e-01 1.A26 HA = 4.627(D), Expected = 4.26, Std = 0.4200, ChiSquare = 3.8222e-01 1.A26 N = 125.1(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.1327e-01 1.P27 CA = 63.17(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.3682e-01 1.P27 CB = 32.21(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.9506e-01 1.A28 C = 177.7(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.6341e-01 1.A28 CA = 52.87(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.8805e-01 1.A28 CB = 19.38(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.9528e-01 1.A28 H = 8.459(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.6598e-01 1.A28 HA = 4.323(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.8076e-01 1.A28 HB1 = 0.538(S), Expected = 1.38, Std = 0.2500, ChiSquare = 7.5716e-04 1.A28 HB2 = 0.538(S), Expected = 1.38, Std = 0.2500, ChiSquare = 7.5716e-04 1.A28 HB3 = 0.538(S), Expected = 1.38, Std = 0.2500, ChiSquare = 7.5716e-04 1.A28 N = 124.6(D), Expected = 123.23, Std = 3.7000, ChiSquare = 7.1118e-01 1.E29 C = 176.1(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.9405e-01 1.E29 CA = 56.82(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.8411e-01 1.E29 CB = 30.66(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.4847e-01 1.E29 H = 8.485(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.1211e-01 1.E29 HA = 4.297(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.3143e-01 1.E29 HG2 = 3.82(A), Expected = 2.31, Std = 0.2100, ChiSquare = 6.4566e-13 1.E29 HG3 = 3.82(A), Expected = 2.31, Std = 0.2100, ChiSquare = 6.4566e-13 1.E29 N = 120.0(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.5340e-01 1.F30 C = 175.6(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.5881e-01 1.F30 CA = 57.84(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.8062e-01 1.F30 CB = 39.89(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.7654e-01 1.F30 H = 8.270(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.3937e-01 1.F30 HA = 4.783(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.7868e-01 1.F30 N = 120.6(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.8282e-01 1.T31 C = 173.8(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.5672e-01 1.T31 CA = 62.22(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.7947e-01 1.T31 CB = 70.33(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.8483e-01 1.T31 H = 8.246(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.6912e-01 1.T31 HA = 4.371(D), Expected = 4.48, Std = 0.5000, ChiSquare = 8.2743e-01 1.T31 N = 117.1(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.8161e-01 1.I32 C = 175.7(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.5093e-01 1.I32 CA = 61.26(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.0551e-01 1.I32 CB = 39.01(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.3699e-01 1.I32 H = 8.203(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.3601e-01 1.I32 HA = 4.197(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.9573e-01 1.I32 HG21 = -0.196(S), Expected = 0.80, Std = 0.2900, ChiSquare = 5.9369e-04 1.I32 HG22 = -0.196(S), Expected = 0.80, Std = 0.2900, ChiSquare = 5.9369e-04 1.I32 HG23 = -0.196(S), Expected = 0.80, Std = 0.2900, ChiSquare = 5.9369e-04 1.I32 N = 123.4(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.0294e-01 1.F33 Typing: Mistyped 1.F33 C = 175.2(D), Expected = 175.49, Std = 2.1300, ChiSquare = 8.9170e-01 1.F33 CA = 57.72(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.4607e-01 1.F33 CB = 39.91(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.8436e-01 1.F33 CE1 = 118.6(S), Expected = 130.48, Std = 1.2900, ChiSquare = 3.2825e-20 1.F33 CE2 = 118.6(A), Expected = 130.60, Std = 0.9700, ChiSquare = 3.7450e-35 1.F33 H = 8.380(D), Expected = 8.42, Std = 0.7400, ChiSquare = 9.5689e-01 1.F33 HB3 = 1.401(S), Expected = 2.97, Std = 0.3800, ChiSquare = 3.6443e-05 1.F33 N = 124.6(D), Expected = 120.69, Std = 4.1800, ChiSquare = 3.4958e-01 1.A34 C = 177.3(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.1859e-01 1.A34 CA = 52.49(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.4500e-01 1.A34 H = 8.373(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.7309e-01 1.A34 HA = 4.459(D), Expected = 4.26, Std = 0.4200, ChiSquare = 6.3564e-01 1.A34 N = 126.0(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.5407e-01 1.V35 C = 175.7(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.9607e-01 1.V35 CA = 62.43(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.8688e-01 1.V35 CB = 33.28(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.4548e-01 1.V35 H = 8.195(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.9356e-01 1.V35 HA = 4.214(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.2452e-01 1.V35 N = 119.2(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.1367e-01 1.D36 C = 176.7(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.6986e-01 1.D36 CA = 54.35(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.3548e-01 1.D36 CB = 41.68(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.5732e-01 1.D36 H = 8.540(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.1256e-01 1.D36 HA = 4.793(D), Expected = 4.61, Std = 0.3100, ChiSquare = 5.5497e-01 1.D36 N = 123.9(D), Expected = 120.73, Std = 4.2000, ChiSquare = 4.5039e-01 1.T37 C = 175.0(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.2414e-01 1.T37 CA = 62.34(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.4431e-01 1.T37 CB = 69.87(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.9238e-01 1.T37 H = 8.274(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.9485e-01 1.T37 HA = 4.407(D), Expected = 4.48, Std = 0.5000, ChiSquare = 8.8392e-01 1.T37 N = 114.8(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.5855e-01 1.K38 C = 177.1(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.5489e-01 1.K38 CA = 57.04(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.2917e-01 1.K38 CB = 33.11(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.8160e-01 1.K38 H = 8.448(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.2165e-01 1.K38 HA = 4.406(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.7948e-01 1.K38 N = 123.1(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.3691e-01 1.G39 C = 173.9(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.4247e-01 1.G39 CA = 45.36(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.8314e-01 1.G39 H = 8.433(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.9999e-01 1.G39 HA2 = 4.023(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.5519e-01 1.G39 HA3 = 4.023(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.1615e-01 1.G39 N = 109.6(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4239e-01 1.V40 C = 175.9(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.1761e-01 1.V40 CA = 62.32(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5803e-01 1.V40 CB = 33.15(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.9753e-01 1.V40 H = 8.067(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.5346e-01 1.V40 HA = 4.219(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.1756e-01 1.V40 N = 119.2(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.1367e-01 1.A41 C = 177.5(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.9055e-01 1.A41 CA = 52.6(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.8574e-01 1.A41 CB = 19.43(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.7451e-01 1.A41 H = 8.493(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.2531e-01 1.A41 HA = 4.459(D), Expected = 4.26, Std = 0.4200, ChiSquare = 6.3564e-01 1.A41 N = 128.1(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.8810e-01 1.R42 C = 176.8(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.8588e-01 1.R42 CA = 56.32(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.9378e-01 1.R42 CB = 31.44(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.5945e-01 1.R42 H = 8.519(D), Expected = 8.24, Std = 0.6000, ChiSquare = 6.4193e-01 1.R42 HA = 4.546(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3048e-01 1.R42 N = 121.3(D), Expected = 120.61, Std = 3.9000, ChiSquare = 8.5957e-01 1.T43 C = 174.5(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.5570e-01 1.T43 CA = 61.78(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.9180e-01 1.T43 CB = 70.2(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.4184e-01 1.T43 H = 8.516(D), Expected = 8.27, Std = 0.6200, ChiSquare = 6.9153e-01 1.T43 HA = 4.505(D), Expected = 4.48, Std = 0.5000, ChiSquare = 9.6012e-01 1.T43 N = 114.8(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.5855e-01 1.D44 C = 176.6(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.1452e-01 1.D44 CA = 54.6(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.6961e-01 1.D44 CB = 41.6(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8994e-01 1.D44 H = 8.492(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.7625e-01 1.D44 HA = 4.720(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.2271e-01 1.D44 N = 122.3(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.0855e-01 1.G45 C = 174.6(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.7284e-01 1.G45 CA = 45.63(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3268e-01 1.G45 H = 8.409(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.2571e-01 1.G45 HA2 = 4.060(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.8332e-01 1.G45 HA3 = 4.060(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.4518e-01 1.G45 N = 109.0(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.3201e-01 1.G46 C = 173.4(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.4148e-01 1.G46 H = 8.317(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.7521e-01 1.G46 HA2 = 4.026(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.4931e-01 1.G46 HA3 = 4.026(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.1033e-01 1.G46 N = 108.5(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.4240e-01 1.D47 C = 175.0(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.2568e-01 1.D47 CA = 52.74(D), Expected = 54.52, Std = 2.1000, ChiSquare = 3.9665e-01 1.D47 CB = 41.55(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.1076e-01 1.D47 H = 8.422(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.7178e-01 1.D47 HA = 4.945(D), Expected = 4.61, Std = 0.3100, ChiSquare = 2.7985e-01 1.D47 N = 121.6(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.3590e-01 1.P48 C = 176.7(D), Expected = 176.70, Std = 1.6900, ChiSquare = 1.0000e+00 1.P48 CA = 63.77(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.7443e-01 1.P48 CB = 32.09(D), Expected = 31.81, Std = 1.5400, ChiSquare = 8.5573e-01 1.F49 Typing: Mistyped 1.F49 C = 175.7(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.2146e-01 1.F49 CA = 58.03(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.3577e-01 1.F49 CB = 39.5(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.2541e-01 1.F49 CE1 = 118.4(S), Expected = 130.48, Std = 1.2900, ChiSquare = 7.6526e-21 1.F49 CE2 = 118.4(A), Expected = 130.60, Std = 0.9700, ChiSquare = 2.8142e-36 1.F49 H = 8.378(D), Expected = 8.42, Std = 0.7400, ChiSquare = 9.5474e-01 1.F49 HA = 4.685(D), Expected = 4.62, Std = 0.5800, ChiSquare = 9.1077e-01 1.F49 N = 119.4(D), Expected = 120.69, Std = 4.1800, ChiSquare = 7.5762e-01 1.E50 C = 176.0(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.5939e-01 1.E50 CA = 56.64(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.2172e-01 1.E50 CB = 30.86(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.6767e-01 1.E50 H = 8.178(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.9057e-01 1.E50 HA = 4.375(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.8913e-01 1.E50 N = 122.1(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.9959e-01 1.V51 C = 175.7(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.9607e-01 1.V51 CA = 62.43(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.8688e-01 1.V51 CB = 33.08(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.2595e-01 1.V51 H = 8.206(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.0582e-01 1.V51 HA = 4.179(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.7341e-01 1.V51 N = 121.5(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.2291e-01 1.A52 C = 177.5(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.9055e-01 1.A52 CA = 52.5(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.4867e-01 1.A52 CB = 19.32(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.2040e-01 1.A52 H = 8.462(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.6235e-01 1.A52 HA = 4.465(D), Expected = 4.26, Std = 0.4200, ChiSquare = 6.2548e-01 1.A52 N = 128.0(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.9733e-01 1.I53 C = 176.0(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.2645e-01 1.I53 CA = 61.39(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.4265e-01 1.I53 CB = 39.08(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.1092e-01 1.I53 H = 8.252(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.9101e-01 1.I53 HA = 4.247(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.3311e-01 1.I53 N = 120.5(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.1572e-01 1.N54 C = 175.3(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.3660e-01 1.N54 CA = 53.31(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.5068e-01 1.N54 CB = 39.6(D), Expected = 38.66, Std = 1.7800, ChiSquare = 5.9744e-01 1.N54 H = 8.566(D), Expected = 8.37, Std = 0.6500, ChiSquare = 7.6300e-01 1.N54 N = 122.3(D), Expected = 119.13, Std = 4.4200, ChiSquare = 4.7325e-01 1.G55 C = 171.9(D), Expected = 174.04, Std = 1.9400, ChiSquare = 2.6999e-01 1.G55 CA = 44.97(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.9987e-01 1.G55 H = 8.297(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.5366e-01 1.G55 HA2 = 4.289(D), Expected = 3.95, Std = 0.4000, ChiSquare = 3.9672e-01 1.G55 HA3 = 4.289(D), Expected = 3.93, Std = 0.4000, ChiSquare = 3.6945e-01 1.G55 N = 109.2(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.6855e-01 1.P56 CA = 63.9(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.1447e-01 1.P56 CB = 32.29(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.5528e-01 1.P56 HG3 = 0.512(S), Expected = 1.92, Std = 0.3700, ChiSquare = 1.4157e-04 1.D57 C = 176.7(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.6986e-01 1.D57 CA = 54.76(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.0901e-01 1.D57 CB = 41.6(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8994e-01 1.D57 H = 8.521(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.3756e-01 1.D57 HA = 4.683(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.1383e-01 1.D57 N = 119.8(D), Expected = 120.73, Std = 4.2000, ChiSquare = 8.2476e-01 1.G58 C = 173.8(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.0154e-01 1.G58 CA = 45.58(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.6025e-01 1.G58 H = 8.280(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.3538e-01 1.G58 HA2 = 4.035(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.3172e-01 1.G58 HA3 = 4.035(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.9294e-01 1.G58 N = 108.6(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.6009e-01 1.L59 C = 177.1(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.5040e-01 1.L59 CA = 55.4(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.0993e-01 1.L59 CB = 42.95(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.5517e-01 1.L59 H = 8.114(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.7046e-01 1.L59 HA = 4.459(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.6742e-01 1.L59 N = 121.7(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.4515e-01 1.V60 C = 176.1(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.3994e-01 1.V60 CA = 62.67(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5016e-01 1.V60 CB = 32.85(D), Expected = 32.66, Std = 1.9100, ChiSquare = 9.2076e-01 1.V60 H = 8.375(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.0471e-01 1.V60 N = 122.9(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.0466e-01 1.V61 C = 175.6(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.6464e-01 1.V61 CA = 62.42(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.8425e-01 1.V61 CB = 33.17(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.8946e-01 1.V61 H = 8.365(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.1587e-01 1.V61 HA = 4.222(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.1338e-01 1.V61 N = 124.6(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.7043e-01 1.D62 C = 175.8(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.3037e-01 1.D62 CA = 54.46(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.7721e-01 1.D62 CB = 41.64(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7352e-01 1.D62 H = 8.486(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.8433e-01 1.D62 HA = 4.708(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.5190e-01 1.D62 N = 124.6(D), Expected = 120.73, Std = 4.2000, ChiSquare = 3.5683e-01 1.A63 C = 177.5(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.9055e-01 1.A63 CA = 52.78(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.5365e-01 1.A63 CB = 19.5(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.4569e-01 1.A63 H = 8.292(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.7814e-01 1.A63 HA = 4.381(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.7327e-01 1.A63 N = 124.9(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.5174e-01 1.K64 C = 176.7(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.0680e-01 1.K64 CA = 56.57(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.0448e-01 1.K64 CB = 33.2(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.4398e-01 1.K64 H = 8.437(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.3456e-01 1.K64 HA = 4.406(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.7948e-01 1.K64 N = 120.8(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.3020e-01 1.V65 C = 176.4(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.2652e-01 1.V65 CA = 62.68(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.4755e-01 1.V65 H = 8.332(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.5283e-01 1.V65 HA = 4.288(D), Expected = 4.16, Std = 0.5700, ChiSquare = 8.2232e-01 1.V65 N = 121.8(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.7504e-01 1.T66 C = 174.1(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.8118e-01 1.T66 CA = 61.7(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.6860e-01 1.T66 CB = 70.35(D), Expected = 69.64, Std = 1.7000, ChiSquare = 6.7620e-01 1.T66 H = 8.311(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.4728e-01 1.T66 HA = 4.492(D), Expected = 4.48, Std = 0.5000, ChiSquare = 9.8085e-01 1.T66 N = 117.4(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.3639e-01 1.D67 C = 176.9(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.8191e-01 1.D67 CA = 54.51(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.9620e-01 1.D67 CB = 41.74(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.3345e-01 1.D67 H = 8.426(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.6625e-01 1.D67 HA = 4.728(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.0347e-01 1.D67 N = 122.8(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.2211e-01 1.N69 C = 175.2(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.8187e-01 1.N69 CA = 53.53(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.5889e-01 1.N69 CB = 39.12(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.9608e-01 1.N69 H = 8.522(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.1510e-01 1.N69 N = 119.4(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.5129e-01 1.D70 C = 176.9(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.8191e-01 1.D70 CA = 54.78(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.0147e-01 1.D70 CB = 41.51(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.2765e-01 1.D70 H = 8.403(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.9809e-01 1.D70 HA = 4.720(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.2271e-01 1.D70 N = 120.7(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.9430e-01 1.G71 C = 174.6(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.7284e-01 1.G71 CA = 45.77(D), Expected = 45.33, Std = 1.4200, ChiSquare = 7.5667e-01 1.G71 H = 8.455(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.7650e-01 1.G71 HA2 = 4.073(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.5846e-01 1.G71 HA3 = 4.073(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.2072e-01 1.G71 N = 109.0(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.3201e-01 1.T72 C = 174.5(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.5570e-01 1.T72 CA = 62.61(D), Expected = 62.15, Std = 2.7200, ChiSquare = 8.6570e-01 1.T72 CB = 70.24(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.2413e-01 1.T72 H = 8.144(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.3896e-01 1.T72 HA = 4.366(D), Expected = 4.48, Std = 0.5000, ChiSquare = 8.1965e-01 1.T72 N = 113.6(D), Expected = 115.70, Std = 5.0500, ChiSquare = 6.7753e-01 1.Y73 C = 176.2(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.6823e-01 1.Y73 CA = 58.27(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.2456e-01 1.Y73 CB = 39.12(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.8569e-01 1.Y73 H = 8.354(D), Expected = 8.37, Std = 0.7500, ChiSquare = 9.8298e-01 1.Y73 HA = 4.676(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.3453e-01 1.Y73 N = 122.2(D), Expected = 120.79, Std = 4.6900, ChiSquare = 7.6369e-01 1.G74 C = 173.5(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.8074e-01 1.G74 CA = 45.36(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.8314e-01 1.G74 H = 8.349(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.9030e-01 1.G74 HA2 = 3.989(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.2233e-01 1.G74 HA3 = 3.989(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.8274e-01 1.G74 N = 110.6(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.7222e-01 1.V75 C = 175.7(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.9607e-01 1.V75 CA = 62.58(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.7376e-01 1.V75 CB = 33.14(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.0158e-01 1.V75 H = 8.005(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.8812e-01 1.V75 HA = 4.123(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.4824e-01 1.V75 HB = 0.130(S), Expected = 1.99, Std = 0.3300, ChiSquare = 1.7368e-08 1.V75 N = 120.1(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.5285e-01 1.V76 C = 175.7(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.9607e-01 1.V76 CA = 62.11(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.0313e-01 1.V76 H = 8.260(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.6630e-01 1.V76 HA = 4.182(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.6921e-01 1.V76 N = 124.7(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.5813e-01 1.Y77 C = 175.4(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.9578e-01 1.Y77 CA = 57.95(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.7885e-01 1.Y77 CB = 39.33(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.3923e-01 1.Y77 H = 8.477(D), Expected = 8.37, Std = 0.7500, ChiSquare = 8.8655e-01 1.Y77 HA = 4.698(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.0335e-01 1.Y77 N = 125.2(D), Expected = 120.79, Std = 4.6900, ChiSquare = 3.4706e-01 1.D78 C = 175.2(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.9422e-01 1.D78 CA = 54.28(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.0901e-01 1.D78 CB = 41.63(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7761e-01 1.D78 H = 8.456(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.2505e-01 1.D78 HA = 4.708(D), Expected = 4.61, Std = 0.3100, ChiSquare = 7.5190e-01 1.D78 N = 122.8(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.2211e-01 1.A79 C = 175.3(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.5147e-01 1.A79 CA = 50.7(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.3241e-01 1.A79 CB = 18.45(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.0782e-01 1.A79 H = 8.166(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5481e-01 1.A79 HA = 4.616(D), Expected = 4.26, Std = 0.4200, ChiSquare = 3.9665e-01 1.A79 N = 125.0(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.3238e-01 1.P80 C = 177.0(D), Expected = 176.70, Std = 1.6900, ChiSquare = 8.5910e-01 1.P80 CA = 62.86(D), Expected = 63.30, Std = 1.6400, ChiSquare = 7.8847e-01 1.P80 CB = 32.24(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.8008e-01 1.V81 C = 176.3(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.6380e-01 1.V81 CA = 62.72(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.3707e-01 1.V81 CB = 32.93(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.8758e-01 1.V81 H = 8.353(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.2929e-01 1.V81 HA = 4.172(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.8320e-01 1.V81 N = 120.7(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.4856e-01 1.E82 C = 176.7(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.1320e-01 1.E82 CA = 56.79(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.7360e-01 1.E82 CB = 30.64(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.5673e-01 1.E82 H = 8.606(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.6279e-01 1.E82 HG2 = 0.458(A), Expected = 2.31, Std = 0.2100, ChiSquare = 1.1544e-18 1.E82 HG3 = 0.458(A), Expected = 2.31, Std = 0.2100, ChiSquare = 1.1544e-18 1.E82 N = 124.4(D), Expected = 120.68, Std = 3.6800, ChiSquare = 3.1208e-01 1.G83 C = 173.5(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.8074e-01 1.G83 CA = 45.4(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.6068e-01 1.G83 H = 8.410(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.2464e-01 1.G83 HA2 = 3.986(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.2829e-01 1.G83 HA3 = 3.986(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.8866e-01 1.G83 N = 109.6(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4239e-01 1.N84 C = 174.9(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.8256e-01 1.N84 CA = 53.22(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.1380e-01 1.N84 CB = 39.12(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.9608e-01 1.N84 H = 8.352(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.7791e-01 1.N84 N = 118.6(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.0456e-01 1.Y85 C = 175.4(D), Expected = 175.39, Std = 1.8900, ChiSquare = 9.9578e-01 1.Y85 CA = 58.04(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.9396e-01 1.Y85 H = 8.255(D), Expected = 8.37, Std = 0.7500, ChiSquare = 8.7814e-01 1.Y85 N = 120.8(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.9830e-01 1.N86 C = 175.1(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.7280e-01 1.N86 CA = 53.31(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.5068e-01 1.N86 CB = 39.15(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.8310e-01 1.N86 H = 8.520(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.1749e-01 1.N86 HA = 4.614(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.2547e-01 1.N86 N = 120.8(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.0556e-01 1.V87 C = 175.7(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.9607e-01 1.V87 CA = 62.66(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5278e-01 1.V87 CB = 32.97(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.7107e-01 1.V87 H = 8.110(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.9987e-01 1.V87 HA = 4.185(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.6502e-01 1.V87 N = 119.9(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.2135e-01 1.N88 C = 175.3(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.3660e-01 1.N88 CA = 53.51(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.6711e-01 1.N88 CB = 39.1(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.0476e-01 1.N88 H = 8.583(D), Expected = 8.37, Std = 0.6500, ChiSquare = 7.4314e-01 1.N88 HA = 4.862(D), Expected = 4.70, Std = 0.3900, ChiSquare = 6.7786e-01 1.N88 N = 121.9(D), Expected = 119.13, Std = 4.4200, ChiSquare = 5.3086e-01 1.V89 C = 176.2(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.0164e-01 1.V89 CA = 62.68(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.4755e-01 1.V89 CB = 33.04(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.4230e-01 1.V89 H = 8.134(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.2609e-01 1.V89 HA = 4.272(D), Expected = 4.16, Std = 0.5700, ChiSquare = 8.4423e-01 1.V89 N = 120.1(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.5285e-01 1.T90 C = 174.5(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.5570e-01 1.T90 CA = 62.43(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.1801e-01 1.T90 CB = 70.14(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.6867e-01 1.T90 H = 8.327(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.2675e-01 1.T90 HA = 4.442(D), Expected = 4.48, Std = 0.5000, ChiSquare = 9.3942e-01 1.T90 N = 117.8(D), Expected = 115.70, Std = 5.0500, ChiSquare = 6.7753e-01 1.L91 C = 177.1(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.5040e-01 1.L91 CA = 55.28(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.6704e-01 1.L91 CB = 42.53(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.3145e-01 1.L91 H = 8.332(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.6320e-01 1.L91 HA = 4.471(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.4800e-01 1.L91 HD21 = -0.169(S), Expected = 0.76, Std = 0.2800, ChiSquare = 9.0711e-04 1.L91 HD22 = -0.169(S), Expected = 0.76, Std = 0.2800, ChiSquare = 9.0711e-04 1.L91 HD23 = -0.169(S), Expected = 0.76, Std = 0.2800, ChiSquare = 9.0711e-04 1.L91 N = 125.1(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.4333e-01 1.G93 C = 173.3(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.0287e-01 1.G93 CA = 45.31(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.8876e-01 1.G93 H = 8.444(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.8823e-01 1.G93 HA2 = 4.034(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.3367e-01 1.G93 HA3 = 4.034(D), Expected = 3.93, Std = 0.4000, ChiSquare = 7.9486e-01 1.G93 N = 109.6(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4239e-01 1.P95 C = 176.7(D), Expected = 176.70, Std = 1.6900, ChiSquare = 1.0000e+00 1.P95 CA = 63.54(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.8365e-01 1.P95 CB = 32.29(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.5528e-01 1.I96 C = 176.2(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.4549e-01 1.I96 CA = 61.41(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.4837e-01 1.I96 CB = 38.74(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.3898e-01 1.I96 H = 8.311(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.4274e-01 1.I96 HA = 4.192(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.8860e-01 1.I96 N = 121.4(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.6620e-01 1.K97 C = 176.0(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.2245e-01 1.K97 CB = 33.54(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.0568e-01 1.K97 H = 8.460(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.0766e-01 1.K97 HA = 4.421(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.5403e-01 1.K97 HB2 = 2.659(S), Expected = 1.79, Std = 0.2500, ChiSquare = 5.0895e-04 1.K97 HB3 = 2.659(S), Expected = 1.78, Std = 0.2600, ChiSquare = 7.2283e-04 1.K97 N = 125.6(D), Expected = 121.16, Std = 4.1100, ChiSquare = 2.8001e-01 1.P100 C = 176.7(D), Expected = 176.70, Std = 1.6900, ChiSquare = 1.0000e+00 1.P100 CA = 63.54(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.8365e-01 1.P100 CB = 32.29(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.5528e-01 1.I101 C = 175.7(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.5093e-01 1.I101 CA = 61.37(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.3692e-01 1.I101 CB = 39.42(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.8775e-01 1.I101 H = 8.320(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.3265e-01 1.I101 HA = 4.333(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.1227e-01 1.I101 N = 120.5(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.1572e-01 1.D102 C = 175.9(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.7324e-01 1.D102 CA = 54.4(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.5443e-01 1.D102 CB = 41.72(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.4135e-01 1.D102 H = 8.488(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.8163e-01 1.D102 HA = 4.770(D), Expected = 4.61, Std = 0.3100, ChiSquare = 6.0576e-01 1.D102 HD2 = 1.405(U) 1.D102 N = 124.1(D), Expected = 120.73, Std = 4.2000, ChiSquare = 4.2233e-01 1.V103 C = 175.8(D), Expected = 175.69, Std = 2.0300, ChiSquare = 9.5679e-01 1.V103 CA = 62.48(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.0000e+00 1.V103 CB = 33.11(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.1374e-01 1.V103 H = 8.121(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.1186e-01 1.V103 HA = 4.210(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.3010e-01 1.V103 N = 120.6(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.3252e-01 1.K104 C = 176.5(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.8443e-01 1.K104 CA = 56.41(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.4844e-01 1.K104 CB = 33.51(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.1757e-01 1.K104 H = 8.581(D), Expected = 8.22, Std = 0.6400, ChiSquare = 5.7271e-01 1.K104 HA = 4.518(D), Expected = 4.28, Std = 0.4500, ChiSquare = 5.9688e-01 1.K104 N = 124.9(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.6284e-01 1.C105 C = 174.8(D), Expected = 174.78, Std = 1.9900, ChiSquare = 9.9198e-01 1.C105 CA = 55.41(D), Expected = 57.43, Std = 3.4100, ChiSquare = 5.5360e-01 1.C105 H = 8.577(D), Expected = 8.42, Std = 0.6600, ChiSquare = 8.1198e-01 1.C105 N = 120.5(D), Expected = 119.95, Std = 4.7900, ChiSquare = 9.0859e-01 1.I106 C = 175.8(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.9182e-01 1.I106 CA = 61.43(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.5410e-01 1.I106 CB = 39.35(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.1256e-01 1.I106 H = 8.549(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.8398e-01 1.I106 HA = 4.302(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.5547e-01 1.I106 N = 122.6(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.3221e-01 1.E107 C = 175.9(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.2544e-01 1.E107 CA = 56.73(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.5271e-01 1.E107 CB = 30.9(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.5193e-01 1.E107 H = 8.637(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.2634e-01 1.E107 HA = 4.443(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.7041e-01 1.E107 HG2 = 1.177(S), Expected = 2.31, Std = 0.2100, ChiSquare = 6.8433e-08 1.E107 HG3 = 1.177(S), Expected = 2.31, Std = 0.2100, ChiSquare = 6.8433e-08 1.E107 N = 125.8(D), Expected = 120.68, Std = 3.6800, ChiSquare = 1.6413e-01 1.G108 C = 172.8(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.2271e-01 1.G108 CA = 46.58(D), Expected = 45.33, Std = 1.4200, ChiSquare = 3.7871e-01 1.G108 H = 8.099(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.4467e-01 1.G108 HA2 = 3.862(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.2587e-01 1.G108 HA3 = 3.862(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.6501e-01 1.G108 N = 116.3(D), Expected = 109.91, Std = 4.2900, ChiSquare = 1.3635e-01