Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.44 I 0.39 A 0.14 C Shift Assignments>> CE :: 17.1 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>> HE1 :: 2.02 HE2 :: 2.02 HE3 :: 2.02 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) FLAG polypeptide(L) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> CA :: 45.5 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.82 HA3 :: 3.82 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.S3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S26 1.S26 1.D32 1.D32 C Shift Assignments>> C :: 170.3 CA :: 59.1 CB :: 63.7 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.24 HA :: 4.33(D) HB2 :: 3.80(D) HB3 :: 3.80(D) 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 :: 116.1 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.40 HB2 :: 3.75 HB3 :: 3.81 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) FLAG polypeptide(L) 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.5 CB :: 63.9 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.44 HB2 :: 3.84 HB3 :: 3.84 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) FLAG polypeptide(L) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.1 CA :: 58.8 CB :: 63.8 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.49 HA :: 4.45(D) HB2 :: 3.88(D) HB3 :: 3.88(D) 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 :: 118.1 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 173.3 CA :: 45.3 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.39(D) HA2 :: 3.96(D) HA3 :: 3.96(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.8 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.61 C 0.28 R 0.06 G 0.02 A 0.01 HN Overlap>> 1.L91 1.L91 C Shift Assignments>> C :: 172.2 CA :: 55.1 CB :: 42.4 CG :: 27.0 CD1 :: 23.7 CD2 :: 24.7 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 :: 8.05(D) HA :: 4.34(D) HB2 :: 1.54 HB3 :: 1.54 HG :: 1.53(D) HD11 :: 0.80(D) HD12 :: 0.80(D) HD13 :: 0.80(D) HD21 :: 0.85(D) HD22 :: 0.85(D) HD23 :: 0.85(D) 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 :: 121.6 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.61 V 0.37 HN Overlap>> 1.D24 1.R39 1.D24 1.R39 C Shift Assignments>> C :: 175.3 CA :: 59.7 CB :: 32.8 CG1 :: 20.9 CG2 :: 18.5 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 :: 8.01(D) HA :: 4.39(D) HB :: 2.03(D) HG11 :: 0.88(D) HG12 :: 0.88(D) HG13 :: 0.88(D) HG21 :: 0.88(D) HG22 :: 0.88(D) HG23 :: 0.88(D) 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 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> CA :: 63.1 CB :: 32.0 CG :: 27.5 CD :: 50.8 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 :: 4.40(D) HB2 :: 1.88(D) HB3 :: 2.19(D) HG2 :: 1.90(D) HG3 :: 1.90(D) HD2 :: 3.62(D) HD3 :: 3.80(D) 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.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.1 G 0.07 C Shift Assignments>> C :: 175.1 CA :: 56.4 CB :: 30.9 CG :: 27.0 CD :: 43.4 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 :: 8.48(D) HA :: 4.25(D) HB2 :: 1.73(D) HB3 :: 1.73(D) HG2 :: 1.59(D) HG3 :: 1.59(D) HD2 :: 3.13(D) HD3 :: 3.13(D) 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 :: 121.9 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.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 175.3 CA :: 45.5 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.57(D) HA2 :: 3.95(D) HA3 :: 3.95(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.3 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.4 CB :: 63.9 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.38 HA :: 4.49(D) HB2 :: 3.81(D) HB3 :: 3.85(D) 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 :: 116.0 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.H20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.62 HB2 :: 3.04 HB3 :: 3.11 HD2 :: 7.03 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) FLAG polypeptide(L) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.81 I 0.14 V 0.03 C Shift Assignments>> CG :: 31.9 CE :: 17.0 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>> HG2 :: 2.38 HG3 :: 2.43 HE1 :: 1.99 HE2 :: 1.99 HE3 :: 1.99 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) FLAG polypeptide(L) 1.I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.68 C 0.31 C Shift Assignments>> CA :: 61.1 CB :: 38.6 CG1 :: 27.4 CG2 :: 17.6 CD1 :: 13.1 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>> HA :: 4.12(D) HB :: 1.83(D) HG12 :: 1.42(D) HG13 :: 1.12(D) HG21 :: 0.85(D) HG22 :: 0.85(D) HG23 :: 0.85(D) HD11 :: 0.80(D) HD12 :: 0.80(D) HD13 :: 0.80(D) 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) FLAG polypeptide(L) 1.Q23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.44 Q 0.44 E 0.1 C Shift Assignments>> C :: 174.3 CA :: 55.9 CB :: 29.7 CG :: 33.9 CD :: 178.6 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.37(D) HA :: 4.31(D) HB2 :: 1.96(D) HB3 :: 2.08(D) HG2 :: 2.31(D) HG3 :: 2.31(D) HE21 :: 6.82(D) HE22 :: 7.53(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.6 NE2 :: 112.3 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.D24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.39 L 0.22 C 0.13 K 0.1 F 0.05 Y 0.04 R 0.04 HN Overlap>> 1.V15 1.V15 C Shift Assignments>> CA :: 52.4 CB :: 41.5 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 :: 8.07(D) HA :: 4.87(D) HB2 :: 2.54(D) HB3 :: 2.77(D) 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 :: 121.8 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.81 C 0.17 C Shift Assignments>> CA :: 63.3 CB :: 32.0 CG :: 27.4 CD :: 50.8 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 :: 4.40(D) HB3 :: 2.29 HG2 :: 1.92(D) HG3 :: 1.92(D) HD2 :: 3.81 HD3 :: 3.81 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.S26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S3 1.D32 1.S3 1.D32 C Shift Assignments>> CA :: 59.8 CB :: 63.8 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.32(D) HA :: 4.40(D) HB2 :: 3.85(D) HB3 :: 3.85(D) 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 :: 116.1 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.66 C 0.32 C Shift Assignments>> CA :: 60.6 CB :: 39.2 CG1 :: 27.4 CG2 :: 17.7 CD1 :: 13.8 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>> HB :: 1.71 HG21 :: 0.72 HG22 :: 0.72 HG23 :: 0.72 HD11 :: 0.76 HD12 :: 0.76 HD13 :: 0.76 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) FLAG polypeptide(L) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.66 C 0.33 C Shift Assignments>> CA :: 60.1 CB :: 40.3 CG1 :: 27.5 CG2 :: 17.6 CD1 :: 13.4 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>> HA :: 4.44 HB :: 1.93 HG12 :: 1.32 HG13 :: 1.66 HG21 :: 0.80 HG22 :: 0.80 HG23 :: 0.80 HD11 :: 1.00 HD12 :: 1.00 HD13 :: 1.00 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) FLAG polypeptide(L) 1.C30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.24 L 0.24 K 0.17 C 0.1 F 0.07 R 0.07 Y 0.06 C Shift Assignments>> C :: 173.7 CA :: 54.5 CB :: 41.7 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.03(D) HA :: 4.99(D) HB2 :: 3.08(D) HB3 :: 3.51(D) 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 :: 123.4 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.H31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.24 C 0.22 K 0.15 H 0.12 R 0.11 Q 0.07 E 0.04 C Shift Assignments>> C :: 171.3 CA :: 53.8 CB :: 32.3 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 :: 7.12(D) HA :: 4.88(D) HB2 :: 3.15(D) HB3 :: 3.28(D) HD2 :: 7.17 HE1 :: 8.20 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 :: 116.7 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.D32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.21 K 0.21 R 0.13 D 0.12 C 0.11 F 0.1 Y 0.08 HN Overlap>> 1.S26 1.S3 1.S26 1.S3 C Shift Assignments>> C :: 175.6 CA :: 56.2 CB :: 42.0 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 :: 8.30(D) HA :: 4.68(D) HB2 :: 2.51(D) HB3 :: 2.64(D) 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 :: 116.1 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.56 V 0.42 C Shift Assignments>> C :: 175.5 CA :: 60.3 CB :: 35.8 CG1 :: 21.7 CG2 :: 21.4 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 :: 7.94(D) HA :: 4.40(D) HB :: 1.92(D) HG11 :: 0.89(D) HG12 :: 0.89(D) HG13 :: 0.89(D) HG21 :: 1.03(D) HG22 :: 1.03(D) HG23 :: 1.03(D) 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 :: 119.1 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.D34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.19 F 0.19 Y 0.18 C 0.16 L 0.14 K 0.08 I 0.02 C Shift Assignments>> C :: 174.0 CA :: 56.1 CB :: 40.3 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 :: 8.77(D) HA :: 4.39(D) HB2 :: 2.61(D) HB3 :: 2.61(D) 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 :: 128.5 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.55 L 0.17 R 0.12 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.8 CA :: 44.7 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.78(D) HA2 :: 3.54(D) HA3 :: 4.20(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.1 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.87 M 0.09 C 0.01 C Shift Assignments>> C :: 172.8 CA :: 50.5 CB :: 18.7 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.71(D) HA :: 4.82(D) HB1 :: 1.61(D) HB2 :: 1.61(D) HB3 :: 1.61(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.7 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> CA :: 64.2 CB :: 32.2 CG :: 27.4 CD :: 50.5 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 :: 4.56(D) HB2 :: 2.09(D) HB3 :: 2.54(D) HG2 :: 2.32(D) HG3 :: 1.80(D) HD2 :: 3.55(D) HD3 :: 3.92(D) 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.V38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.62 V 0.17 M 0.16 I 0.01 C Shift Assignments>> C :: 173.7 CA :: 58.7 CB :: 35.7 CG1 :: 21.3 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 :: 6.79(D) HA :: 4.49(D) HB :: 1.93(D) HG11 :: 0.81(D) HG12 :: 0.81(D) HG13 :: 0.81(D) HG21 :: 0.81(D) HG22 :: 0.81(D) HG23 :: 0.81(D) 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 :: 111.6 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.46 C 0.43 G 0.09 HN Overlap>> 1.V15 1.V15 C Shift Assignments>> C :: 171.1 CA :: 54.2 CB :: 31.8 CG :: 27.1 CD :: 43.2 CZ :: 157.9 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 :: 7.99(D) HA :: 4.50(D) HB2 :: 1.61(D) HB3 :: 1.96(D) HG2 :: 1.61(D) HG3 :: 1.69(D) HD2 :: 3.17(D) HD3 :: 3.17(D) HE :: 7.22(D) 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 :: 121.9 NE :: 85.6 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.I40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.88 I 0.09 M 0.01 C Shift Assignments>> C :: 174.8 CA :: 61.0 CB :: 34.7 CG1 :: 27.4 CG2 :: 17.7 CD1 :: 8.4 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 :: 9.25(D) HA :: 3.42(D) HB :: 1.89(D) HG12 :: 1.47(D) HG13 :: 1.47(D) HG21 :: 0.82(D) HG22 :: 0.82(D) HG23 :: 0.82(D) HD11 :: 0.42(D) HD12 :: 0.42(D) HD13 :: 0.42(D) 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 :: 121.7 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.G41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.59 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 176.9 CA :: 44.8 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.14(D) HA2 :: 3.54(D) HA3 :: 4.37(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.2 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.73 M 0.21 C 0.02 L 0.01 C Shift Assignments>> C :: 171.9 CA :: 52.7 CB :: 19.5 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.64(D) HA :: 4.18(D) HB1 :: 1.38(D) HB2 :: 1.38(D) HB3 :: 1.38(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.1 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.4 C 0.35 R 0.2 M 0.03 C Shift Assignments>> C :: 174.6 CA :: 55.7 CB :: 32.8 CG :: 25.3 CD :: 29.3 CE :: 42.0 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 :: 8.26(D) HA :: 5.09(D) HB2 :: 1.77(D) HB3 :: 1.77(D) HG2 :: 1.32(D) HG3 :: 1.56(D) HD2 :: 1.68(D) HD3 :: 1.68(D) HE2 :: 2.94(D) HE3 :: 2.94(D) 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 :: 122.1 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.83 I 0.06 V 0.06 A 0.03 C Shift Assignments>> C :: 175.1 CA :: 58.4 CB :: 36.3 CG1 :: 18.7 CG2 :: 22.3 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 :: 8.80(D) HA :: 5.11(D) HB :: 1.88(D) HG11 :: 0.51(D) HG12 :: 0.51(D) HG13 :: 0.51(D) HG21 :: 0.70(D) HG22 :: 0.70(D) HG23 :: 0.70(D) 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 :: 117.8 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.42 K 0.35 R 0.18 M 0.02 G 0.01 C Shift Assignments>> C :: 171.6 CA :: 54.1 CB :: 35.8 CG :: 24.8 CD :: 29.6 CE :: 41.9 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 :: 8.83(D) HA :: 5.08(D) HB2 :: 1.47(D) HB3 :: 1.61(D) HG2 :: 1.14(D) HG3 :: 1.23(D) HD2 :: 1.54(D) HD3 :: 1.54(D) HE2 :: 2.83(D) HE3 :: 2.83(D) 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 :: 121.7 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 173.8 CA :: 62.6 CB :: 31.5 CG1 :: 22.2 CG2 :: 19.9 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 :: 8.45(D) HA :: 4.11(D) HB :: 2.13(D) HG11 :: 0.86(D) HG12 :: 0.86(D) HG13 :: 0.86(D) HG21 :: 0.20(D) HG22 :: 0.20(D) HG23 :: 0.20(D) 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 :: 127.0 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.72 V 0.26 C Shift Assignments>> CA :: 60.0 CB :: 32.0 CG1 :: 18.2 CG2 :: 20.5 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>> HA :: 4.35(D) HB :: 2.27(D) HG11 :: 0.89(D) HG12 :: 0.89(D) HG13 :: 0.89(D) HG21 :: 0.90(D) HG22 :: 0.90(D) HG23 :: 0.90(D) 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) FLAG polypeptide(L) 1.P48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 63.7 CB :: 30.3 CD :: 50.5 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>> HB2 :: 2.18 HB3 :: 2.18 HG2 :: 1.92 HG3 :: 1.92 HD2 :: 3.70(D) HD3 :: 3.70(D) 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.H49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> H 0.17 R 0.16 E 0.15 Q 0.14 C 0.14 K 0.09 M 0.09 I 0.01 C Shift Assignments>> CA :: 56.1 CB :: 30.3 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 :: 8.43(D) HA :: 4.70 HB2 :: 3.13(D) HB3 :: 3.13(D) 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 :: 120.7 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.S50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.1 CB :: 63.9 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.35 HA :: 4.65(D) HB2 :: 3.71 HB3 :: 3.84 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) FLAG polypeptide(L) 1.E51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.08 K 0.08 M 0.07 Q 0.04 C Shift Assignments>> CA :: 57.6 CB :: 30.0 CG :: 36.3 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 :: 9.10(D) HA :: 4.31(D) HB2 :: 1.99(D) HB3 :: 2.14(D) HG2 :: 2.32(D) HG3 :: 2.32(D) 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 :: 126.1 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.32 L 0.22 K 0.13 C 0.11 F 0.07 Y 0.06 R 0.04 C Shift Assignments>> C :: 175.1 CA :: 53.8 CB :: 41.4 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 :: 8.31(D) HA :: 4.65(D) HB2 :: 2.71(D) HB3 :: 2.71(D) 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 :: 118.6 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 175.5 CA :: 46.2 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.29(D) HA2 :: 4.00(D) HA3 :: 4.00(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.2 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 173.4 CA :: 62.7 CB :: 69.8 CG2 :: 21.9 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 :: 8.22(D) HA :: 4.28(D) HB :: 4.28(D) HG21 :: 1.16(D) HG22 :: 1.16(D) HG23 :: 1.16(D) 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 :: 111.9 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.71 C 0.28 C Shift Assignments>> CA :: 61.1 CB :: 39.7 CG1 :: 27.9 CG2 :: 17.7 CD1 :: 13.8 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>> HA :: 4.14 HB :: 1.71(D) HG13 :: 1.61(D) HG21 :: 0.99(D) HG22 :: 0.99(D) HG23 :: 0.99(D) HD11 :: 0.92(D) HD12 :: 0.92(D) HD13 :: 0.92(D) 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) FLAG polypeptide(L) 1.S56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.1 CA :: 58.6 CB :: 63.2 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.62(D) HA :: 4.39(D) HB2 :: 3.94(D) HB3 :: 3.94(D) 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 :: 121.6 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.54 Q 0.37 E 0.08 C Shift Assignments>> C :: 174.4 CA :: 58.7 CB :: 28.7 CG :: 33.9 CD :: 178.2 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.71(D) HA :: 3.97(D) HB2 :: 2.15(D) HB3 :: 2.15(D) HG2 :: 2.49(D) HG3 :: 2.49(D) HE21 :: 6.91(D) HE22 :: 7.62(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 126.5 NE2 :: 112.4 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.08 K 0.07 L 0.01 C Shift Assignments>> C :: 176.3 CA :: 58.0 CB :: 30.0 CG :: 27.2 CD :: 43.4 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 :: 8.42(D) HA :: 4.08(D) HB2 :: 1.68(D) HB3 :: 1.74(D) HG2 :: 1.37(D) HG3 :: 1.44(D) HD2 :: 3.10(D) HD3 :: 3.10(D) 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 :: 117.2 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.F59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> F 0.26 Y 0.2 C 0.16 K 0.12 I 0.11 L 0.06 R 0.02 D 0.02 C Shift Assignments>> C :: 174.7 CA :: 59.2 CB :: 40.9 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 :: 7.86(D) HA :: 4.14(D) HB2 :: 3.15(D) HB3 :: 3.15(D) HD1 :: 7.17(D) HD2 :: 7.17(D) HE1 :: 7.27(D) HE2 :: 7.27(D) HZ :: 6.94 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 :: 114.8 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.6 C 0.36 R 0.02 C Shift Assignments>> C :: 174.1 CA :: 57.1 CB :: 41.2 CG :: 26.4 CD1 :: 25.3 CD2 :: 23.9 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 :: 7.29(D) HA :: 3.94(D) HB2 :: 1.55(D) HB3 :: 1.75(D) HG :: 1.76 HD11 :: 0.97(D) HD12 :: 0.97(D) HD13 :: 0.97(D) HD21 :: 0.80(D) HD22 :: 0.80(D) HD23 :: 0.80(D) 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 :: 119.2 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> CA :: 45.6 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.89 HA2 :: 3.69(D) HA3 :: 4.10(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.Q62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.61 Q 0.34 E 0.03 C Shift Assignments>> C :: 172.6 CA :: 54.8 CB :: 29.2 CG :: 33.5 CD :: 177.6 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.83(D) HA :: 4.32(D) HB2 :: 1.88(D) HB3 :: 1.88(D) HG2 :: 2.15(D) HG3 :: 2.22(D) HE21 :: 6.82(D) HE22 :: 7.29(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.6 NE2 :: 113.2 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.T63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 173.2 CA :: 61.6 CB :: 70.1 CG2 :: 21.6 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 :: 8.46(D) HA :: 5.17(D) HB :: 4.03(D) HG21 :: 1.19(D) HG22 :: 1.19(D) HG23 :: 1.19(D) 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 :: 115.9 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 172.7 CA :: 45.3 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.15(D) HA2 :: 4.78(D) HA3 :: 3.57(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.9 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.53 I 0.39 A 0.03 G 0.03 C Shift Assignments>> C :: 169.6 CA :: 58.1 CB :: 42.3 CG1 :: 27.2 CG2 :: 17.4 CD1 :: 12.9 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 :: 8.46(D) HA :: 5.30(D) HB :: 1.61(D) HG12 :: 1.13(D) HG13 :: 1.49(D) HG21 :: 0.84(D) HG22 :: 0.84(D) HG23 :: 0.84(D) HD11 :: 0.84(D) HD12 :: 0.84(D) HD13 :: 0.84(D) 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 :: 117.6 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.V66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 174.2 CA :: 64.2 CB :: 32.0 CG1 :: 22.1 CG2 :: 21.8 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 :: 8.61(D) HA :: 4.11(D) HB :: 2.34(D) HG11 :: 0.93(D) HG12 :: 0.93(D) HG13 :: 0.93(D) HG21 :: 0.82(D) HG22 :: 0.82(D) HG23 :: 0.82(D) 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 :: 125.3 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.54 C 0.44 I 0.01 C Shift Assignments>> C :: 175.7 CA :: 61.3 CB :: 33.7 CG1 :: 22.1 CG2 :: 18.9 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 :: 9.16(D) HA :: 4.60(D) HB :: 2.23(D) HG11 :: 0.94(D) HG12 :: 0.94(D) HG13 :: 0.94(D) HG21 :: 0.75(D) HG22 :: 0.75(D) HG23 :: 0.75(D) 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 :: 123.7 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 C Shift Assignments>> C :: 173.6 CA :: 45.9 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.50(D) HA2 :: 3.87(D) HA3 :: 4.41(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.7 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L69 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.54 L 0.26 C 0.16 R 0.01 A 0.01 C Shift Assignments>> C :: 168.5(A) CA :: 53.5 CB :: 45.3 CG :: 27.1 CD1 :: 24.1 CD2 :: 25.8 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 :: 8.79(D) HA :: 4.89(D) HB2 :: 1.80(D) HB3 :: 0.95(D) HG :: 1.51(D) HD11 :: 0.80(D) HD12 :: 0.80(D) HD13 :: 0.80(D) HD21 :: 0.96(D) HD22 :: 0.96(D) HD23 :: 0.96(D) 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 :: 120.6 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.63 C 0.35 C Shift Assignments>> C :: 172.7 CA :: 61.4 CB :: 34.4 CG1 :: 21.4 CG2 :: 20.8 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 :: 8.87(D) HA :: 4.58(D) HB :: 1.67(D) HG11 :: 0.71(D) HG12 :: 0.71(D) HG13 :: 0.71(D) HG21 :: 0.69 HG22 :: 0.69 HG23 :: 0.69 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 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.F71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.22 F 0.18 Y 0.16 C 0.16 L 0.14 K 0.07 I 0.02 C Shift Assignments>> CA :: 55.8 CB :: 40.3 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>> HA :: 4.96(D) HB2 :: 2.72(D) HB3 :: 3.18(D) HD1 :: 7.17(D) HD2 :: 7.17(D) 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) FLAG polypeptide(L) 1.D72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.24 D 0.24 K 0.16 C 0.1 R 0.08 F 0.07 Y 0.05 C Shift Assignments>> CA :: 54.4 CB :: 41.8 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>> HA :: 5.00 HB2 :: 3.09 HB3 :: 3.52 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) FLAG polypeptide(L) 1.D73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.4 L 0.21 C 0.17 K 0.07 R 0.04 F 0.04 Y 0.03 G 0.01 C Shift Assignments>> CA :: 51.2 CB :: 41.7 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>> HA :: 5.06(D) HB2 :: 2.44(D) HB3 :: 2.78(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) FLAG polypeptide(L) 1.P74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> CA :: 65.6 CB :: 31.8 CG :: 28.0 CD :: 50.5 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 :: 4.06 HB2 :: 2.01(D) HB3 :: 2.01(D) HG2 :: 2.15 HG3 :: 2.15 HD2 :: 3.90(D) HD3 :: 3.64(D) 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.A75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.5 A 0.4 C 0.03 I 0.02 V 0.01 C Shift Assignments>> C :: 175.2 CA :: 55.1 CB :: 18.8 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.31(D) HA :: 4.13(D) HB1 :: 1.51(D) HB2 :: 1.51(D) HB3 :: 1.51(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.3 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 177.6 CA :: 62.0 CB :: 70.6 CG2 :: 21.7 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 :: 7.26(D) HA :: 4.63(D) HB :: 4.26(D) HG21 :: 1.22(D) HG22 :: 1.22(D) HG23 :: 1.22(D) 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 :: 103.7 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Q77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> H 0.16 E 0.15 R 0.15 Q 0.15 C 0.13 K 0.11 M 0.07 I 0.02 C Shift Assignments>> C :: 174.8 CA :: 56.6 CB :: 30.0 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.07(D) HA :: 4.63(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.4 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Y78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> Y 0.52 H 0.47 C Shift Assignments>> CA :: 55.8 CD1 :: 132.7 CD2 :: 132.7 CE1 :: 118.5 CE2 :: 118.5 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 :: 8.07 HA :: 4.45 HB2 :: 3.03 HB3 :: 3.03 HD1 :: 5.94(D) HD2 :: 5.94(D) HE1 :: 6.55(D) HE2 :: 6.55(D) 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 :: 120.7 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.P79 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.81 P 0.07 G 0.06 A 0.03 C Shift Assignments>> CA :: 65.0 CB :: 34.9 CG :: 23.9 CD :: 49.2 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 :: 3.59(D) HB2 :: 0.68(S) HB3 :: 1.58(D) HG2 :: 1.49(D) HG3 :: 1.88(D) HD2 :: 3.28(D) HD3 :: 3.48(D) 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.D80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.21 K 0.2 D 0.17 C 0.11 F 0.11 Y 0.08 R 0.08 C Shift Assignments>> C :: 173.0 CA :: 55.7 CB :: 41.6 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 :: 8.00(D) HA :: 4.46(D) HB2 :: 2.57(D) HB3 :: 2.78(D) 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 :: 117.7 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.28 D 0.24 R 0.13 C 0.13 K 0.07 G 0.06 F 0.03 Y 0.02 C Shift Assignments>> C :: 174.4 CA :: 52.3 CB :: 42.8 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 :: 9.15(D) HA :: 5.46(D) HB2 :: 3.04(D) HB3 :: 2.43(D) 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 :: 119.6 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P82 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.98 G 0.01 C Shift Assignments>> CA :: 57.2(S) CB :: 30.4 CG :: 26.3 CD :: 48.8 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 :: 3.76 HB2 :: 1.91 HB3 :: 1.91 HG2 :: 1.66(D) HG3 :: 1.74(D) HD2 :: 3.58(D) HD3 :: 3.79(D) 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.L83 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> L 0.41 C 0.23 G 0.22 R 0.08 A 0.03 C Shift Assignments>> CA :: 54.5 CB :: 44.1 CG :: 27.1 CD1 :: 23.2 CD2 :: 25.8 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 :: 9.36 HA :: 4.28(D) HB2 :: 1.34(D) HB3 :: 0.82(D) HG :: 1.12(D) HD11 :: -0.17(S) HD12 :: -0.17(S) HD13 :: -0.17(S) HD21 :: 0.42(D) HD22 :: 0.42(D) HD23 :: 0.42(D) 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) FLAG polypeptide(L) 1.I84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.55 I 0.44 C Shift Assignments>> C :: 174.2 CA :: 60.1 CB :: 38.4 CG1 :: 27.3 CG2 :: 20.6 CD1 :: 13.3 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 :: 9.37(D) HA :: 4.23(D) HB :: 1.84(D) HG12 :: 1.27(D) HG13 :: 1.75 HG21 :: 0.76(D) HG22 :: 0.76(D) HG23 :: 0.76(D) HD11 :: 0.61(D) HD12 :: 0.61(D) HD13 :: 0.61(D) 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 :: 122.7 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Q85 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.98 C Shift Assignments>> C :: 173.4 CA :: 55.4 CB :: 29.3 CG :: 33.5 CD :: 175.4(S) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.76(D) HA :: 4.85(D) HB2 :: 1.45(D) HB3 :: 1.80(D) HG2 :: 1.79(D) HG3 :: 1.79(D) HE21 :: 7.11(D) HE22 :: 6.08(D) Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 130.3 NE2 :: 108.6 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.V86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.54 V 0.42 I 0.02 C Shift Assignments>> C :: 173.1 CA :: 60.8 CB :: 35.0 CG1 :: 20.6 CG2 :: 23.4 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 :: 8.98(D) HA :: 4.75(D) HB :: 1.93(D) HG11 :: 0.46(D) HG12 :: 0.46(D) HG13 :: 0.46(D) HG21 :: 0.78(D) HG22 :: 0.78(D) HG23 :: 0.78(D) 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 :: 130.3 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.48 L 0.25 C 0.19 R 0.03 A 0.02 C Shift Assignments>> C :: 171.9 CA :: 53.8 CB :: 45.2 CG :: 28.0 CD1 :: 25.6 CD2 :: 23.3 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 :: 8.90(D) HA :: 4.82(D) HB2 :: 1.47(D) HB3 :: 1.82(D) HG :: 1.33(D) HD11 :: 0.88(D) HD12 :: 0.88(D) HD13 :: 0.88(D) HD21 :: 0.88(D) HD22 :: 0.88(D) HD23 :: 0.88(D) 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 :: 127.5 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> C :: 174.5 CA :: 61.4 CB :: 32.4 CG1 :: 20.9 CG2 :: 20.8 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 :: 9.10(D) HA :: 4.38(D) HB :: 2.00(D) HG11 :: 0.94(D) HG12 :: 0.94(D) HG13 :: 0.94(D) HG21 :: 0.80(D) HG22 :: 0.80(D) HG23 :: 0.80(D) 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 :: 130.1 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.33 C 0.32 I 0.14 K 0.1 Q 0.05 M 0.02 C Shift Assignments>> C :: 174.0 CA :: 58.9 CB :: 29.3 CG :: 36.0 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 :: 8.92(D) HA :: 3.98(D) HB2 :: 2.01(D) HB3 :: 2.01(D) HG2 :: 2.26(D) HG3 :: 2.26(D) 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 :: 131.0 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 175.6 CA :: 45.5 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.92(D) HA2 :: 3.68(D) HA3 :: 4.27(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.0 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.43 G 0.29 C 0.24 R 0.02 HN Overlap>> 1.L14 1.L14 C Shift Assignments>> C :: 171.9 CA :: 55.5 CB :: 44.6 CG :: 27.1 CD1 :: 23.9 CD2 :: 24.3 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 :: 8.09(D) HA :: 4.55(D) HB2 :: 1.26(D) HB3 :: 1.26(D) HG :: 1.19(D) HD11 :: 0.38(D) HD12 :: 0.38(D) HD13 :: 0.38(D) HD21 :: 0.51(D) HD22 :: 0.51(D) HD23 :: 0.51(D) 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 :: 121.5 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.5 L 0.19 R 0.14 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.7 CA :: 44.6 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.29(D) HA2 :: 3.82(D) HA3 :: 4.61(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.6 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.65 M 0.22 E 0.11 C Shift Assignments>> C :: 169.9(S) CA :: 54.0 CB :: 33.5 CG :: 36.6 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 :: 8.46(D) HA :: 5.93(S) HB2 :: 1.81(D) HB3 :: 1.81(D) HG2 :: 2.08(D) HG3 :: 2.10(D) 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 :: 119.5 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.3 L 0.26 R 0.14 C 0.12 D 0.1 F 0.01 K 0.01 Y 0.01 C Shift Assignments>> C :: 174.4 CA :: 52.6 CB :: 43.9 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 :: 8.50(D) HA :: 4.46(D) HB2 :: 1.82(D) HB3 :: 1.92(D) 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 :: 121.0 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.42 G 0.37 C 0.15 R 0.02 A 0.01 C Shift Assignments>> C :: 171.3 CA :: 53.1 CB :: 44.6 CG :: 26.9 CD1 :: 25.6 CD2 :: 23.9 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 :: 8.91(D) HA :: 4.81(D) HB2 :: 0.84(D) HB3 :: 1.26(D) HG :: 1.36(D) HD11 :: 0.62(D) HD12 :: 0.62(D) HD13 :: 0.62(D) HD21 :: 0.50(D) HD22 :: 0.50(D) HD23 :: 0.50(D) 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 :: 119.7 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> F 0.35 C 0.26 Y 0.23 G 0.13 C Shift Assignments>> C :: 174.0 CA :: 57.1 CB :: 43.5 CE1 :: 130.8 CE2 :: 130.8 CZ :: 129.0 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 :: 8.82(D) HA :: 4.44(D) HB2 :: 2.35(D) HB3 :: 3.27(D) HD1 :: 7.13(D) HD2 :: 7.13(D) HE1 :: 6.79(D) HE2 :: 6.79(D) HZ :: 6.35(D) 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 :: 118.9 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.F97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.26 Y 0.26 F 0.18 E 0.11 I 0.07 D 0.04 M 0.01 L 0.01 C Shift Assignments>> C :: 173.9 CA :: 57.0 CB :: 38.1 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 :: 9.33(D) HA :: 4.81(D) HB2 :: 2.47(D) HB3 :: 3.55(D) HD1 :: 7.09 HD2 :: 7.09 HE1 :: 6.91 HE2 :: 6.91 HZ :: 6.96 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 :: 122.2 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.P98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> CA :: 66.5 CB :: 31.6 CG :: 28.5 CD :: 50.5 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 :: 4.03(D) HB2 :: 2.14(D) HB3 :: 2.27(D) HG2 :: 2.01(D) HG3 :: 2.61(D) HD2 :: 4.13 HD3 :: 4.30 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.E99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.19 C 0.14 I 0.13 K 0.12 Q 0.12 H 0.08 E 0.08 L 0.08 C Shift Assignments>> C :: 176.7 CA :: 58.5 CB :: 27.6 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 :: 9.45(D) HA :: 4.39(D) HB2 :: 2.09 HB3 :: 2.18 HG2 :: 2.41 HG3 :: 2.41 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 :: 113.2 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.54 E 0.28 I 0.1 M 0.03 K 0.01 C Shift Assignments>> C :: 175.8 CA :: 56.1 CB :: 30.3 CG :: 38.4 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 :: 8.20(D) HA :: 4.38(D) HB2 :: 2.53(D) HB3 :: 2.77(D) HG2 :: 2.39(D) HG3 :: 2.39(D) 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 :: 120.7 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.63 L 0.18 C 0.13 A 0.03 C Shift Assignments>> C :: 171.7 CA :: 52.6 CB :: 45.4 CG :: 26.1 CD1 :: 26.6 CD2 :: 23.3 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 :: 7.48(D) HA :: 5.19(D) HB2 :: 0.90(D) HB3 :: 1.79(D) HG :: 1.64(D) HD11 :: 0.62(D) HD12 :: 0.62(D) HD13 :: 0.62(D) HD21 :: 0.34(D) HD22 :: 0.34(D) HD23 :: 0.34(D) 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 :: 117.4 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.46 M 0.28 E 0.21 Q 0.01 C Shift Assignments>> C :: 174.5 CA :: 54.3 CB :: 32.4 CG :: 36.3 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 :: 9.02(D) HA :: 4.60(D) HB2 :: 1.87(D) HB3 :: 1.94(D) HG2 :: 2.14(D) HG3 :: 2.14(D) 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 :: 121.2 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.6 C 0.31 R 0.06 C Shift Assignments>> C :: 174.6 CA :: 55.7 CB :: 41.6 CG :: 27.2 CD1 :: 25.1 CD2 :: 23.7 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 :: 8.71(D) HA :: 4.39(D) HB2 :: 1.63(D) HB3 :: 1.71(D) HG :: 1.74(D) HD11 :: 0.98(D) HD12 :: 0.98(D) HD13 :: 0.98(D) HD21 :: 0.89(D) HD22 :: 0.89(D) HD23 :: 0.89(D) 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 :: 125.5 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.89 M 0.08 C 0.01 C Shift Assignments>> C :: 175.2 CA :: 50.0 CB :: 18.5 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.38(D) HA :: 4.65(D) HB1 :: 1.26(D) HB2 :: 1.26(D) HB3 :: 1.26(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.5 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> CA :: 63.3 CB :: 32.0 CG :: 27.3 CD :: 50.5 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 :: 4.45(D) HB2 :: 2.00(D) HB3 :: 2.25(D) HG2 :: 2.00(D) HG3 :: 2.00(D) HD2 :: 3.74(D) HD3 :: 3.66(D) 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.E106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.4 E 0.37 M 0.11 I 0.08 K 0.01 C Shift Assignments>> C :: 174.5 CA :: 58.2 CB :: 31.3 CG :: 36.8 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 :: 8.02(D) HA :: 4.08(D) HB2 :: 1.90(D) HB3 :: 2.05(D) HG2 :: 2.23(D) HG3 :: 2.23(D) 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 :: 126.0 Ave N Shift Values>> N :: 120.68(3.68) ########################################################################### Overall Results: #Consistent: 16 #Clerical: 84 #Suspicious: 5 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 97 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 9 Shift Relative Order (SRO) Results: #Consistent: 106 #Suspicious: 0 C Shift Results: #Consistent: 367 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 1 H Shift Results: #Consistent: 88 #Duplicate: 555 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S3 HA = 4.33(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.7550e-01 1.S3 HB2 = 3.80(D), Expected = 3.88, Std = 0.2900, ChiSquare = 7.8265e-01 1.S3 HB3 = 3.80(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.2135e-01 1.S12 HA = 4.45(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.8903e-01 1.S12 HB2 = 3.88(D), Expected = 3.88, Std = 0.2900, ChiSquare = 1.0000e+00 1.S12 HB3 = 3.88(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.7427e-01 1.G13 H = 8.39(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.4613e-01 1.G13 HA2 = 3.96(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.8006e-01 1.G13 HA3 = 3.96(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.4021e-01 1.L14 H = 8.05(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.9368e-01 1.L14 HA = 4.34(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.6606e-01 1.L14 HG = 1.53(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.7583e-01 1.L14 HD11 = 0.80(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.L14 HD12 = 0.80(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.L14 HD13 = 0.80(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.L14 HD21 = 0.85(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.4789e-01 1.L14 HD22 = 0.85(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.4789e-01 1.L14 HD23 = 0.85(D), Expected = 0.76, Std = 0.2800, ChiSquare = 7.4789e-01 1.V15 H = 8.01(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.9331e-01 1.V15 HA = 4.39(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.8657e-01 1.V15 HB = 2.03(D), Expected = 1.99, Std = 0.3300, ChiSquare = 9.0352e-01 1.V15 HG11 = 0.88(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.8223e-01 1.V15 HG12 = 0.88(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.8223e-01 1.V15 HG13 = 0.88(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.8223e-01 1.V15 HG21 = 0.88(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.V15 HG22 = 0.88(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.V15 HG23 = 0.88(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.P16 HA = 4.40(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.7784e-01 1.P16 HB2 = 1.88(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.6291e-01 1.P16 HB3 = 2.19(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.1961e-01 1.P16 HG2 = 1.90(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.3359e-01 1.P16 HG3 = 1.90(D), Expected = 1.92, Std = 0.3700, ChiSquare = 9.5689e-01 1.P16 HD2 = 3.62(D), Expected = 3.64, Std = 0.3600, ChiSquare = 9.5570e-01 1.P16 HD3 = 3.80(D), Expected = 3.63, Std = 0.4000, ChiSquare = 6.7084e-01 1.R17 H = 8.48(D), Expected = 8.24, Std = 0.6000, ChiSquare = 6.8916e-01 1.R17 HA = 4.25(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6375e-01 1.R17 HB2 = 1.73(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.3032e-01 1.R17 HB3 = 1.73(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.5827e-01 1.R17 HG2 = 1.59(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.7046e-01 1.R17 HG3 = 1.59(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.7046e-01 1.R17 HD2 = 3.13(D), Expected = 3.13, Std = 0.2300, ChiSquare = 1.0000e+00 1.R17 HD3 = 3.13(D), Expected = 3.13, Std = 0.2200, ChiSquare = 1.0000e+00 1.G18 H = 8.57(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.5594e-01 1.G18 HA2 = 3.95(D), Expected = 3.95, Std = 0.4000, ChiSquare = 1.0000e+00 1.G18 HA3 = 3.95(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.6012e-01 1.S19 HA = 4.49(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.6290e-01 1.S19 HB2 = 3.81(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.0926e-01 1.S19 HB3 = 3.85(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.4856e-01 1.I22 HA = 4.12(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.8640e-01 1.I22 HB = 1.83(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.2291e-01 1.I22 HG12 = 1.42(D), Expected = 1.30, Std = 0.4000, ChiSquare = 7.6418e-01 1.I22 HG13 = 1.12(D), Expected = 1.24, Std = 0.4000, ChiSquare = 7.6418e-01 1.I22 HG21 = 0.85(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.6311e-01 1.I22 HG22 = 0.85(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.6311e-01 1.I22 HG23 = 0.85(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.6311e-01 1.I22 HD11 = 0.80(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.3888e-01 1.I22 HD12 = 0.80(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.3888e-01 1.I22 HD13 = 0.80(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.3888e-01 1.Q23 H = 8.37(D), Expected = 8.22, Std = 0.6200, ChiSquare = 8.0883e-01 1.Q23 HA = 4.31(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.4564e-01 1.Q23 HB2 = 1.96(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.4789e-01 1.Q23 HB3 = 2.08(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.9030e-01 1.Q23 HG2 = 2.31(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.7249e-01 1.Q23 HG3 = 2.31(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.7249e-01 1.Q23 HE21 = 6.82(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.4674e-01 1.Q23 HE22 = 7.53(D), Expected = 7.07, Std = 0.4900, ChiSquare = 3.4785e-01 1.D24 H = 8.07(D), Expected = 8.33, Std = 0.5700, ChiSquare = 6.4829e-01 1.D24 HA = 4.87(D), Expected = 4.61, Std = 0.3100, ChiSquare = 4.0163e-01 1.D24 HB2 = 2.54(D), Expected = 2.74, Std = 0.2900, ChiSquare = 4.9041e-01 1.D24 HB3 = 2.77(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.0926e-01 1.P25 HA = 4.40(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.7784e-01 1.P25 HG2 = 1.92(D), Expected = 1.93, Std = 0.3600, ChiSquare = 9.7784e-01 1.P25 HG3 = 1.92(D), Expected = 1.92, Std = 0.3700, ChiSquare = 1.0000e+00 1.S26 H = 8.32(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.6141e-01 1.S26 HA = 4.40(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.9809e-01 1.S26 HB2 = 3.85(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.1761e-01 1.S26 HB3 = 3.85(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.4856e-01 1.C30 H = 9.03(D), Expected = 8.42, Std = 0.6600, ChiSquare = 3.5536e-01 1.C30 HA = 4.99(D), Expected = 4.73, Std = 0.5700, ChiSquare = 6.4829e-01 1.C30 HB2 = 3.08(D), Expected = 2.95, Std = 0.4300, ChiSquare = 7.6240e-01 1.C30 HB3 = 3.51(D), Expected = 2.98, Std = 0.4500, ChiSquare = 2.3889e-01 1.H31 H = 7.12(D), Expected = 8.25, Std = 0.7400, ChiSquare = 1.2675e-01 1.H31 HA = 4.88(D), Expected = 4.62, Std = 0.5100, ChiSquare = 6.1019e-01 1.H31 HB2 = 3.15(D), Expected = 3.12, Std = 0.4300, ChiSquare = 9.4438e-01 1.H31 HB3 = 3.28(D), Expected = 3.11, Std = 0.4500, ChiSquare = 7.0560e-01 1.D32 H = 8.30(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.5803e-01 1.D32 HA = 4.68(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.2135e-01 1.D32 HB2 = 2.51(D), Expected = 2.74, Std = 0.2900, ChiSquare = 4.2772e-01 1.D32 HB3 = 2.64(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.3609e-01 1.V33 H = 7.94(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.2204e-01 1.V33 HA = 4.40(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.7372e-01 1.V33 HB = 1.92(D), Expected = 1.99, Std = 0.3300, ChiSquare = 8.3201e-01 1.V33 HG11 = 0.89(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.5308e-01 1.V33 HG12 = 0.89(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.5308e-01 1.V33 HG13 = 0.89(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.5308e-01 1.V33 HG21 = 1.03(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.9041e-01 1.V33 HG22 = 1.03(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.9041e-01 1.V33 HG23 = 1.03(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.9041e-01 1.D34 H = 8.77(D), Expected = 8.33, Std = 0.5700, ChiSquare = 4.4016e-01 1.D34 HA = 4.39(D), Expected = 4.61, Std = 0.3100, ChiSquare = 4.7790e-01 1.D34 HB2 = 2.61(D), Expected = 2.74, Std = 0.2900, ChiSquare = 6.5395e-01 1.D34 HB3 = 2.61(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.5630e-01 1.G35 H = 8.78(D), Expected = 8.34, Std = 0.7400, ChiSquare = 5.5211e-01 1.G35 HA2 = 3.54(D), Expected = 3.95, Std = 0.4000, ChiSquare = 3.0536e-01 1.G35 HA3 = 4.20(D), Expected = 3.93, Std = 0.4000, ChiSquare = 4.9968e-01 1.A36 H = 7.71(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.1412e-01 1.A36 HA = 4.82(D), Expected = 4.26, Std = 0.4200, ChiSquare = 1.8242e-01 1.A36 HB1 = 1.61(D), Expected = 1.38, Std = 0.2500, ChiSquare = 3.5757e-01 1.A36 HB2 = 1.61(D), Expected = 1.38, Std = 0.2500, ChiSquare = 3.5757e-01 1.A36 HB3 = 1.61(D), Expected = 1.38, Std = 0.2500, ChiSquare = 3.5757e-01 1.P37 HA = 4.56(D), Expected = 4.41, Std = 0.3600, ChiSquare = 6.7692e-01 1.P37 HB2 = 2.09(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.1831e-01 1.P37 HB3 = 2.54(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.0897e-01 1.P37 HG2 = 2.32(D), Expected = 1.93, Std = 0.3600, ChiSquare = 2.7866e-01 1.P37 HG3 = 1.80(D), Expected = 1.92, Std = 0.3700, ChiSquare = 7.4569e-01 1.P37 HD2 = 3.55(D), Expected = 3.64, Std = 0.3600, ChiSquare = 8.0259e-01 1.P37 HD3 = 3.92(D), Expected = 3.63, Std = 0.4000, ChiSquare = 4.6845e-01 1.V38 H = 6.79(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.4629e-02 1.V38 HA = 4.49(D), Expected = 4.16, Std = 0.5700, ChiSquare = 5.6262e-01 1.V38 HB = 1.93(D), Expected = 1.99, Std = 0.3300, ChiSquare = 8.5573e-01 1.V38 HG11 = 0.81(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.1153e-01 1.V38 HG12 = 0.81(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.1153e-01 1.V38 HG13 = 0.81(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.1153e-01 1.V38 HG21 = 0.81(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.4502e-01 1.V38 HG22 = 0.81(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.4502e-01 1.V38 HG23 = 0.81(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.4502e-01 1.R39 H = 7.99(D), Expected = 8.24, Std = 0.6000, ChiSquare = 6.7692e-01 1.R39 HA = 4.50(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.0116e-01 1.R39 HB2 = 1.61(D), Expected = 1.79, Std = 0.2800, ChiSquare = 5.2032e-01 1.R39 HB3 = 1.96(D), Expected = 1.78, Std = 0.2800, ChiSquare = 5.2032e-01 1.R39 HG2 = 1.61(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.1153e-01 1.R39 HG3 = 1.69(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.8371e-01 1.R39 HD2 = 3.17(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.6193e-01 1.R39 HD3 = 3.17(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.5573e-01 1.R39 HE = 7.22(D), Expected = 7.32, Std = 0.5200, ChiSquare = 8.4750e-01 1.I40 H = 9.25(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.6321e-01 1.I40 HA = 3.42(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.6366e-01 1.I40 HB = 1.89(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.7157e-01 1.I40 HG12 = 1.47(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.7084e-01 1.I40 HG13 = 1.47(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.6529e-01 1.I40 HG21 = 0.82(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.4502e-01 1.I40 HG22 = 0.82(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.4502e-01 1.I40 HG23 = 0.82(D), Expected = 0.80, Std = 0.2900, ChiSquare = 9.4502e-01 1.I40 HD11 = 0.42(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.5065e-01 1.I40 HD12 = 0.42(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.5065e-01 1.I40 HD13 = 0.42(D), Expected = 0.70, Std = 0.3000, ChiSquare = 3.5065e-01 1.G41 H = 9.14(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.7966e-01 1.G41 HA2 = 3.54(D), Expected = 3.95, Std = 0.4000, ChiSquare = 3.0536e-01 1.G41 HA3 = 4.37(D), Expected = 3.93, Std = 0.4000, ChiSquare = 2.7133e-01 1.A42 H = 7.64(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.5065e-01 1.A42 HA = 4.18(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.4894e-01 1.A42 HB1 = 1.38(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.0000e+00 1.A42 HB2 = 1.38(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.0000e+00 1.A42 HB3 = 1.38(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.0000e+00 1.K43 H = 8.26(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.5016e-01 1.K43 HA = 5.09(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.1861e-02 1.K43 HB2 = 1.77(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.3624e-01 1.K43 HB3 = 1.77(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.6932e-01 1.K43 HG2 = 1.32(D), Expected = 1.38, Std = 0.2700, ChiSquare = 8.2414e-01 1.K43 HG3 = 1.56(D), Expected = 1.37, Std = 0.2900, ChiSquare = 5.1236e-01 1.K43 HD2 = 1.68(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.7948e-01 1.K43 HD3 = 1.68(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.7948e-01 1.K43 HE2 = 2.94(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.6012e-01 1.K43 HE3 = 2.94(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.6012e-01 1.V44 H = 8.80(D), Expected = 8.29, Std = 0.7100, ChiSquare = 4.7257e-01 1.V44 HA = 5.11(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.5581e-02 1.V44 HB = 1.88(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.3888e-01 1.V44 HG11 = 0.51(D), Expected = 0.84, Std = 0.2700, ChiSquare = 2.2162e-01 1.V44 HG12 = 0.51(D), Expected = 0.84, Std = 0.2700, ChiSquare = 2.2162e-01 1.V44 HG13 = 0.51(D), Expected = 0.84, Std = 0.2700, ChiSquare = 2.2162e-01 1.V44 HG21 = 0.70(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.5395e-01 1.V44 HG22 = 0.70(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.5395e-01 1.V44 HG23 = 0.70(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.5395e-01 1.K45 H = 8.83(D), Expected = 8.22, Std = 0.6400, ChiSquare = 3.4053e-01 1.K45 HA = 5.08(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.5440e-02 1.K45 HB2 = 1.47(D), Expected = 1.79, Std = 0.2500, ChiSquare = 2.0054e-01 1.K45 HB3 = 1.61(D), Expected = 1.78, Std = 0.2600, ChiSquare = 5.1321e-01 1.K45 HG2 = 1.14(D), Expected = 1.38, Std = 0.2700, ChiSquare = 3.7406e-01 1.K45 HG3 = 1.23(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.2927e-01 1.K45 HD2 = 1.54(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.7948e-01 1.K45 HD3 = 1.54(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.7948e-01 1.K45 HE2 = 2.83(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.1707e-01 1.K45 HE3 = 2.83(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.1707e-01 1.V46 H = 8.45(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.2171e-01 1.V46 HA = 4.11(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.3010e-01 1.V46 HB = 2.13(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.7139e-01 1.V46 HG11 = 0.86(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.4095e-01 1.V46 HG12 = 0.86(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.4095e-01 1.V46 HG13 = 0.86(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.4095e-01 1.V46 HG21 = 0.20(D), Expected = 0.83, Std = 0.2900, ChiSquare = 2.9824e-02 1.V46 HG22 = 0.20(D), Expected = 0.83, Std = 0.2900, ChiSquare = 2.9824e-02 1.V46 HG23 = 0.20(D), Expected = 0.83, Std = 0.2900, ChiSquare = 2.9824e-02 1.V47 HA = 4.35(D), Expected = 4.16, Std = 0.5700, ChiSquare = 7.3888e-01 1.V47 HB = 2.27(D), Expected = 1.99, Std = 0.3300, ChiSquare = 3.9617e-01 1.V47 HG11 = 0.89(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.5308e-01 1.V47 HG12 = 0.89(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.5308e-01 1.V47 HG13 = 0.89(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.5308e-01 1.V47 HG21 = 0.90(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.0926e-01 1.V47 HG22 = 0.90(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.0926e-01 1.V47 HG23 = 0.90(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.0926e-01 1.P48 HD2 = 3.70(D), Expected = 3.64, Std = 0.3600, ChiSquare = 8.6763e-01 1.P48 HD3 = 3.70(D), Expected = 3.63, Std = 0.4000, ChiSquare = 8.6108e-01 1.H49 H = 8.43(D), Expected = 8.25, Std = 0.7400, ChiSquare = 8.0782e-01 1.H49 HB2 = 3.13(D), Expected = 3.12, Std = 0.4300, ChiSquare = 9.8145e-01 1.H49 HB3 = 3.13(D), Expected = 3.11, Std = 0.4500, ChiSquare = 9.6455e-01 1.S50 HA = 4.65(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.4474e-01 1.E51 H = 9.10(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.1280e-01 1.E51 HA = 4.31(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.0743e-01 1.E51 HB2 = 1.99(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.2021e-01 1.E51 HB3 = 2.14(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.6372e-01 1.E51 HG2 = 2.32(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.6202e-01 1.E51 HG3 = 2.32(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.6202e-01 1.D52 H = 8.31(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.7201e-01 1.D52 HA = 4.65(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.9733e-01 1.D52 HB2 = 2.71(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.1761e-01 1.D52 HB3 = 2.71(D), Expected = 2.70, Std = 0.2900, ChiSquare = 9.7249e-01 1.G53 H = 8.29(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.4613e-01 1.G53 HA2 = 4.00(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.0052e-01 1.G53 HA3 = 4.00(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.6108e-01 1.T54 H = 8.22(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.3572e-01 1.T54 HA = 4.28(D), Expected = 4.48, Std = 0.5000, ChiSquare = 6.8916e-01 1.T54 HB = 4.28(D), Expected = 4.17, Std = 0.3700, ChiSquare = 7.6624e-01 1.T54 HG21 = 1.16(D), Expected = 1.16, Std = 0.2800, ChiSquare = 1.0000e+00 1.T54 HG22 = 1.16(D), Expected = 1.16, Std = 0.2800, ChiSquare = 1.0000e+00 1.T54 HG23 = 1.16(D), Expected = 1.16, Std = 0.2800, ChiSquare = 1.0000e+00 1.I55 HB = 1.71(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.7157e-01 1.I55 HG13 = 1.61(D), Expected = 1.24, Std = 0.4000, ChiSquare = 3.5497e-01 1.I55 HG21 = 0.99(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.1236e-01 1.I55 HG22 = 0.99(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.1236e-01 1.I55 HG23 = 0.99(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.1236e-01 1.I55 HD11 = 0.92(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.6336e-01 1.I55 HD12 = 0.92(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.6336e-01 1.I55 HD13 = 0.92(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.6336e-01 1.S56 H = 8.62(D), Expected = 8.29, Std = 0.6200, ChiSquare = 5.9455e-01 1.S56 HA = 4.39(D), Expected = 4.51, Std = 0.4300, ChiSquare = 7.8019e-01 1.S56 HB2 = 3.94(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.3609e-01 1.S56 HB3 = 3.94(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.2135e-01 1.Q57 H = 8.71(D), Expected = 8.22, Std = 0.6200, ChiSquare = 4.2934e-01 1.Q57 HA = 3.97(D), Expected = 4.28, Std = 0.4400, ChiSquare = 4.8109e-01 1.Q57 HB2 = 2.15(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.2098e-01 1.Q57 HB3 = 2.15(D), Expected = 2.04, Std = 0.2900, ChiSquare = 7.0446e-01 1.Q57 HG2 = 2.49(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.5774e-01 1.Q57 HG3 = 2.49(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.5774e-01 1.Q57 HE21 = 6.91(D), Expected = 7.17, Std = 0.4600, ChiSquare = 5.7193e-01 1.Q57 HE22 = 7.62(D), Expected = 7.07, Std = 0.4900, ChiSquare = 2.6167e-01 1.R58 H = 8.42(D), Expected = 8.24, Std = 0.6000, ChiSquare = 7.6418e-01 1.R58 HA = 4.08(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.6587e-01 1.R58 HB2 = 1.68(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.9442e-01 1.R58 HB3 = 1.74(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.8640e-01 1.R58 HG2 = 1.37(D), Expected = 1.58, Std = 0.2700, ChiSquare = 4.3670e-01 1.R58 HG3 = 1.44(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.0410e-01 1.R58 HD2 = 3.10(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.9622e-01 1.R58 HD3 = 3.10(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.9153e-01 1.F59 H = 7.86(D), Expected = 8.42, Std = 0.7400, ChiSquare = 4.4920e-01 1.F59 HA = 4.14(D), Expected = 4.62, Std = 0.5800, ChiSquare = 4.0791e-01 1.F59 HB2 = 3.15(D), Expected = 2.99, Std = 0.3700, ChiSquare = 6.6543e-01 1.F59 HB3 = 3.15(D), Expected = 2.97, Std = 0.3800, ChiSquare = 6.3572e-01 1.F59 HD1 = 7.17(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.5119e-01 1.F59 HD2 = 7.17(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.4474e-01 1.F59 HE1 = 7.27(D), Expected = 6.95, Std = 0.8200, ChiSquare = 6.9636e-01 1.F59 HE2 = 7.27(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.0119e-01 1.L60 H = 7.29(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.5250e-01 1.L60 HA = 3.94(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.1880e-01 1.L60 HB2 = 1.55(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.1398e-01 1.L60 HB3 = 1.75(D), Expected = 1.57, Std = 0.3600, ChiSquare = 6.1707e-01 1.L60 HD11 = 0.97(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5885e-01 1.L60 HD12 = 0.97(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5885e-01 1.L60 HD13 = 0.97(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.5885e-01 1.L60 HD21 = 0.80(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.L60 HD22 = 0.80(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.L60 HD23 = 0.80(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.G61 HA2 = 3.69(D), Expected = 3.95, Std = 0.4000, ChiSquare = 5.1569e-01 1.G61 HA3 = 4.10(D), Expected = 3.93, Std = 0.4000, ChiSquare = 6.7084e-01 1.Q62 H = 7.83(D), Expected = 8.22, Std = 0.6200, ChiSquare = 5.2933e-01 1.Q62 HA = 4.32(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.2757e-01 1.Q62 HB2 = 1.88(D), Expected = 2.05, Std = 0.2800, ChiSquare = 5.4376e-01 1.Q62 HB3 = 1.88(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.8114e-01 1.Q62 HG2 = 2.15(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.5774e-01 1.Q62 HG3 = 2.22(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.3022e-01 1.Q62 HE21 = 6.82(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.4674e-01 1.Q62 HE22 = 7.29(D), Expected = 7.07, Std = 0.4900, ChiSquare = 6.5345e-01 1.T63 H = 8.46(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.5926e-01 1.T63 HA = 5.17(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.6759e-01 1.T63 HB = 4.03(D), Expected = 4.17, Std = 0.3700, ChiSquare = 7.0515e-01 1.T63 HG21 = 1.19(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.1468e-01 1.T63 HG22 = 1.19(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.1468e-01 1.T63 HG23 = 1.19(D), Expected = 1.16, Std = 0.2800, ChiSquare = 9.1468e-01 1.G64 H = 9.15(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.7369e-01 1.G64 HA2 = 4.78(D), Expected = 3.95, Std = 0.4000, ChiSquare = 3.7987e-02 1.G64 HA3 = 3.57(D), Expected = 3.93, Std = 0.4000, ChiSquare = 3.6812e-01 1.I65 H = 8.46(D), Expected = 8.26, Std = 0.7100, ChiSquare = 7.7818e-01 1.I65 HA = 5.30(D), Expected = 4.20, Std = 0.5600, ChiSquare = 4.9497e-02 1.I65 HB = 1.61(D), Expected = 1.80, Std = 0.3100, ChiSquare = 5.3994e-01 1.I65 HG12 = 1.13(D), Expected = 1.30, Std = 0.4000, ChiSquare = 6.7084e-01 1.I65 HG13 = 1.49(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.3197e-01 1.I65 HG21 = 0.84(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.9030e-01 1.I65 HG22 = 0.84(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.9030e-01 1.I65 HG23 = 0.84(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.9030e-01 1.I65 HD11 = 0.84(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.4074e-01 1.I65 HD12 = 0.84(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.4074e-01 1.I65 HD13 = 0.84(D), Expected = 0.70, Std = 0.3000, ChiSquare = 6.4074e-01 1.V66 H = 8.61(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.5220e-01 1.V66 HA = 4.11(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.3010e-01 1.V66 HB = 2.34(D), Expected = 1.99, Std = 0.3300, ChiSquare = 2.8887e-01 1.V66 HG11 = 0.93(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.3888e-01 1.V66 HG12 = 0.93(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.3888e-01 1.V66 HG13 = 0.93(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.3888e-01 1.V66 HG21 = 0.82(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.7249e-01 1.V66 HG22 = 0.82(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.7249e-01 1.V66 HG23 = 0.82(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.7249e-01 1.V67 H = 9.16(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.2044e-01 1.V67 HA = 4.60(D), Expected = 4.16, Std = 0.5700, ChiSquare = 4.4016e-01 1.V67 HB = 2.23(D), Expected = 1.99, Std = 0.3300, ChiSquare = 4.6706e-01 1.V67 HG11 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V67 HG12 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V67 HG13 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V67 HG21 = 0.75(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.8265e-01 1.V67 HG22 = 0.75(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.8265e-01 1.V67 HG23 = 0.75(D), Expected = 0.83, Std = 0.2900, ChiSquare = 7.8265e-01 1.G68 H = 7.50(D), Expected = 8.34, Std = 0.7400, ChiSquare = 2.5632e-01 1.G68 HA2 = 3.87(D), Expected = 3.95, Std = 0.4000, ChiSquare = 8.4148e-01 1.G68 HA3 = 4.41(D), Expected = 3.93, Std = 0.4000, ChiSquare = 2.3014e-01 1.L69 C = 168.5(A), Expected = 176.97, Std = 2.0900, ChiSquare = 5.0645e-05 1.L69 H = 8.79(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.8053e-01 1.L69 HA = 4.89(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.2522e-01 1.L69 HB2 = 1.80(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.1707e-01 1.L69 HB3 = 0.95(D), Expected = 1.57, Std = 0.3600, ChiSquare = 8.5029e-02 1.L69 HG = 1.51(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.2757e-01 1.L69 HD11 = 0.80(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.L69 HD12 = 0.80(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.L69 HD13 = 0.80(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1153e-01 1.L69 HD21 = 0.96(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.7505e-01 1.L69 HD22 = 0.96(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.7505e-01 1.L69 HD23 = 0.96(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.7505e-01 1.V70 H = 8.87(D), Expected = 8.29, Std = 0.7100, ChiSquare = 4.1399e-01 1.V70 HA = 4.58(D), Expected = 4.16, Std = 0.5700, ChiSquare = 4.6122e-01 1.V70 HB = 1.67(D), Expected = 1.99, Std = 0.3300, ChiSquare = 3.3220e-01 1.V70 HG11 = 0.71(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.3017e-01 1.V70 HG12 = 0.71(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.3017e-01 1.V70 HG13 = 0.71(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.3017e-01 1.F71 HA = 4.96(D), Expected = 4.62, Std = 0.5800, ChiSquare = 5.5774e-01 1.F71 HB2 = 2.72(D), Expected = 2.99, Std = 0.3700, ChiSquare = 4.6556e-01 1.F71 HB3 = 3.18(D), Expected = 2.97, Std = 0.3800, ChiSquare = 5.8052e-01 1.F71 HD1 = 7.17(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.5119e-01 1.F71 HD2 = 7.17(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.4474e-01 1.D73 HA = 5.06(D), Expected = 4.61, Std = 0.3100, ChiSquare = 1.4661e-01 1.D73 HB2 = 2.44(D), Expected = 2.74, Std = 0.2900, ChiSquare = 3.0091e-01 1.D73 HB3 = 2.78(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.8265e-01 1.P74 HB2 = 2.01(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.1831e-01 1.P74 HB3 = 2.01(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.1831e-01 1.P74 HD2 = 3.90(D), Expected = 3.64, Std = 0.3600, ChiSquare = 4.7016e-01 1.P74 HD3 = 3.64(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.8006e-01 1.A75 H = 8.31(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.5454e-01 1.A75 HA = 4.13(D), Expected = 4.26, Std = 0.4200, ChiSquare = 7.5692e-01 1.A75 HB1 = 1.51(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.0306e-01 1.A75 HB2 = 1.51(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.0306e-01 1.A75 HB3 = 1.51(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.0306e-01 1.T76 H = 7.26(D), Expected = 8.27, Std = 0.6200, ChiSquare = 1.0331e-01 1.T76 HA = 4.63(D), Expected = 4.48, Std = 0.5000, ChiSquare = 7.6418e-01 1.T76 HB = 4.26(D), Expected = 4.17, Std = 0.3700, ChiSquare = 8.0782e-01 1.T76 HG21 = 1.22(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.3032e-01 1.T76 HG22 = 1.22(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.3032e-01 1.T76 HG23 = 1.22(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.3032e-01 1.Q77 H = 8.07(D), Expected = 8.22, Std = 0.6200, ChiSquare = 8.0883e-01 1.Q77 HA = 4.63(D), Expected = 4.28, Std = 0.4400, ChiSquare = 4.2635e-01 1.Y78 HD1 = 5.94(D), Expected = 6.87, Std = 0.6500, ChiSquare = 1.5250e-01 1.Y78 HD2 = 5.94(D), Expected = 6.86, Std = 0.6800, ChiSquare = 1.7607e-01 1.Y78 HE1 = 6.55(D), Expected = 6.64, Std = 0.5800, ChiSquare = 8.7669e-01 1.Y78 HE2 = 6.55(D), Expected = 6.63, Std = 0.6100, ChiSquare = 8.9566e-01 1.P79 HA = 3.59(D), Expected = 4.41, Std = 0.3600, ChiSquare = 2.2740e-02 1.P79 HB2 = 0.68(S), Expected = 2.05, Std = 0.3900, ChiSquare = 4.4338e-04 1.P79 HB3 = 1.58(D), Expected = 2.05, Std = 0.3900, ChiSquare = 2.2815e-01 1.P79 HG2 = 1.49(D), Expected = 1.93, Std = 0.3600, ChiSquare = 2.2162e-01 1.P79 HG3 = 1.88(D), Expected = 1.92, Std = 0.3700, ChiSquare = 9.1391e-01 1.P79 HD2 = 3.28(D), Expected = 3.64, Std = 0.3600, ChiSquare = 3.1731e-01 1.P79 HD3 = 3.48(D), Expected = 3.63, Std = 0.4000, ChiSquare = 7.0766e-01 1.D80 H = 8.00(D), Expected = 8.33, Std = 0.5700, ChiSquare = 5.6262e-01 1.D80 HA = 4.46(D), Expected = 4.61, Std = 0.3100, ChiSquare = 6.2848e-01 1.D80 HB2 = 2.57(D), Expected = 2.74, Std = 0.2900, ChiSquare = 5.5774e-01 1.D80 HB3 = 2.78(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.8265e-01 1.D81 H = 9.15(D), Expected = 8.33, Std = 0.5700, ChiSquare = 1.5026e-01 1.D81 HA = 5.46(D), Expected = 4.61, Std = 0.3100, ChiSquare = 6.1078e-03 1.D81 HB2 = 3.04(D), Expected = 2.74, Std = 0.2900, ChiSquare = 3.0091e-01 1.D81 HB3 = 2.43(D), Expected = 2.70, Std = 0.2900, ChiSquare = 3.5184e-01 1.P82 CA = 57.2(S), Expected = 63.30, Std = 1.6400, ChiSquare = 1.9961e-04 1.P82 HG2 = 1.66(D), Expected = 1.93, Std = 0.3600, ChiSquare = 4.5325e-01 1.P82 HG3 = 1.74(D), Expected = 1.92, Std = 0.3700, ChiSquare = 6.2662e-01 1.P82 HD2 = 3.58(D), Expected = 3.64, Std = 0.3600, ChiSquare = 8.6763e-01 1.P82 HD3 = 3.79(D), Expected = 3.63, Std = 0.4000, ChiSquare = 6.8916e-01 1.L83 HA = 4.28(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.3218e-01 1.L83 HB2 = 1.34(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.9369e-01 1.L83 HB3 = 0.82(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.7221e-02 1.L83 HG = 1.12(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.0311e-01 1.L83 HD11 = -0.17(S), Expected = 0.77, Std = 0.2700, ChiSquare = 4.9865e-04 1.L83 HD12 = -0.17(S), Expected = 0.77, Std = 0.2700, ChiSquare = 4.9865e-04 1.L83 HD13 = -0.17(S), Expected = 0.77, Std = 0.2700, ChiSquare = 4.9865e-04 1.L83 HD21 = 0.42(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.2464e-01 1.L83 HD22 = 0.42(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.2464e-01 1.L83 HD23 = 0.42(D), Expected = 0.76, Std = 0.2800, ChiSquare = 2.2464e-01 1.I84 H = 9.37(D), Expected = 8.26, Std = 0.7100, ChiSquare = 1.1796e-01 1.I84 HA = 4.23(D), Expected = 4.20, Std = 0.5600, ChiSquare = 9.5728e-01 1.I84 HB = 1.84(D), Expected = 1.80, Std = 0.3100, ChiSquare = 8.9733e-01 1.I84 HG12 = 1.27(D), Expected = 1.30, Std = 0.4000, ChiSquare = 9.4021e-01 1.I84 HG21 = 0.76(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.9030e-01 1.I84 HG22 = 0.76(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.9030e-01 1.I84 HG23 = 0.76(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.9030e-01 1.I84 HD11 = 0.61(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.6418e-01 1.I84 HD12 = 0.61(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.6418e-01 1.I84 HD13 = 0.61(D), Expected = 0.70, Std = 0.3000, ChiSquare = 7.6418e-01 1.Q85 CD = 175.4(S), Expected = 179.68, Std = 1.1700, ChiSquare = 2.5407e-04 1.Q85 H = 8.76(D), Expected = 8.22, Std = 0.6200, ChiSquare = 3.8377e-01 1.Q85 HA = 4.85(D), Expected = 4.28, Std = 0.4400, ChiSquare = 1.9516e-01 1.Q85 HB2 = 1.45(D), Expected = 2.05, Std = 0.2800, ChiSquare = 3.2125e-02 1.Q85 HB3 = 1.80(D), Expected = 2.04, Std = 0.2900, ChiSquare = 4.0791e-01 1.Q85 HG2 = 1.79(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.7612e-02 1.Q85 HG3 = 1.79(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.7612e-02 1.Q85 HE21 = 7.11(D), Expected = 7.17, Std = 0.4600, ChiSquare = 8.9622e-01 1.Q85 HE22 = 6.08(D), Expected = 7.07, Std = 0.4900, ChiSquare = 4.3341e-02 1.V86 H = 8.98(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.3113e-01 1.V86 HA = 4.75(D), Expected = 4.16, Std = 0.5700, ChiSquare = 3.0063e-01 1.V86 HB = 1.93(D), Expected = 1.99, Std = 0.3300, ChiSquare = 8.5573e-01 1.V86 HG11 = 0.46(D), Expected = 0.84, Std = 0.2700, ChiSquare = 1.5931e-01 1.V86 HG12 = 0.46(D), Expected = 0.84, Std = 0.2700, ChiSquare = 1.5931e-01 1.V86 HG13 = 0.46(D), Expected = 0.84, Std = 0.2700, ChiSquare = 1.5931e-01 1.V86 HG21 = 0.78(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.V86 HG22 = 0.78(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.V86 HG23 = 0.78(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.L87 H = 8.90(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.9549e-01 1.L87 HA = 4.82(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.8741e-01 1.L87 HB2 = 1.47(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.3793e-01 1.L87 HB3 = 1.82(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.8740e-01 1.L87 HG = 1.33(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.2454e-01 1.L87 HD11 = 0.88(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8371e-01 1.L87 HD12 = 0.88(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8371e-01 1.L87 HD13 = 0.88(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8371e-01 1.L87 HD21 = 0.88(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.6823e-01 1.L87 HD22 = 0.88(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.6823e-01 1.L87 HD23 = 0.88(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.6823e-01 1.V88 H = 9.10(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.5393e-01 1.V88 HA = 4.38(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.9952e-01 1.V88 HB = 2.00(D), Expected = 1.99, Std = 0.3300, ChiSquare = 9.7583e-01 1.V88 HG11 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V88 HG12 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V88 HG13 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V88 HG21 = 0.80(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.1761e-01 1.V88 HG22 = 0.80(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.1761e-01 1.V88 HG23 = 0.80(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.1761e-01 1.E89 H = 8.92(D), Expected = 8.34, Std = 0.6100, ChiSquare = 3.4170e-01 1.E89 HA = 3.98(D), Expected = 4.26, Std = 0.4300, ChiSquare = 5.1494e-01 1.E89 HB2 = 2.01(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.9153e-01 1.E89 HB3 = 2.01(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.9622e-01 1.E89 HG2 = 2.26(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.1181e-01 1.E89 HG3 = 2.26(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.1181e-01 1.G90 H = 8.92(D), Expected = 8.34, Std = 0.7400, ChiSquare = 4.3317e-01 1.G90 HA2 = 3.68(D), Expected = 3.95, Std = 0.4000, ChiSquare = 4.9968e-01 1.G90 HA3 = 4.27(D), Expected = 3.93, Std = 0.4000, ChiSquare = 3.9533e-01 1.L91 H = 8.09(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.4148e-01 1.L91 HA = 4.55(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.2459e-01 1.L91 HB2 = 1.26(D), Expected = 1.63, Std = 0.3400, ChiSquare = 2.7649e-01 1.L91 HB3 = 1.26(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.8918e-01 1.L91 HG = 1.19(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.8887e-01 1.L91 HD11 = 0.38(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.4861e-01 1.L91 HD12 = 0.38(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.4861e-01 1.L91 HD13 = 0.38(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.4861e-01 1.L91 HD21 = 0.51(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.7193e-01 1.L91 HD22 = 0.51(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.7193e-01 1.L91 HD23 = 0.51(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.7193e-01 1.G92 H = 8.29(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.4613e-01 1.G92 HA2 = 3.82(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.4518e-01 1.G92 HA3 = 4.61(D), Expected = 3.93, Std = 0.4000, ChiSquare = 8.9131e-02 1.E93 C = 169.9(S), Expected = 176.93, Std = 2.1100, ChiSquare = 8.6301e-04 1.E93 H = 8.46(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.4405e-01 1.E93 HA = 5.93(S), Expected = 4.26, Std = 0.4300, ChiSquare = 1.0287e-04 1.E93 HB2 = 1.81(D), Expected = 2.04, Std = 0.2200, ChiSquare = 2.9581e-01 1.E93 HB3 = 1.81(D), Expected = 2.04, Std = 0.2300, ChiSquare = 3.1731e-01 1.E93 HG2 = 2.08(D), Expected = 2.31, Std = 0.2100, ChiSquare = 2.7341e-01 1.E93 HG3 = 2.10(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.1731e-01 1.D94 H = 8.50(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.6552e-01 1.D94 HA = 4.46(D), Expected = 4.61, Std = 0.3100, ChiSquare = 6.2848e-01 1.D94 HB2 = 1.82(D), Expected = 2.74, Std = 0.2900, ChiSquare = 1.5118e-03 1.D94 HB3 = 1.92(D), Expected = 2.70, Std = 0.2900, ChiSquare = 7.1526e-03 1.L95 H = 8.91(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.8845e-01 1.L95 HA = 4.81(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.9716e-01 1.L95 HB2 = 0.84(D), Expected = 1.63, Std = 0.3400, ChiSquare = 2.0151e-02 1.L95 HB3 = 1.26(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.8918e-01 1.L95 HG = 1.36(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.8544e-01 1.L95 HD11 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.L95 HD12 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.L95 HD13 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.L95 HD21 = 0.50(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.5311e-01 1.L95 HD22 = 0.50(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.5311e-01 1.L95 HD23 = 0.50(D), Expected = 0.76, Std = 0.2800, ChiSquare = 3.5311e-01 1.F96 H = 8.82(D), Expected = 8.42, Std = 0.7400, ChiSquare = 5.8882e-01 1.F96 HA = 4.44(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.5630e-01 1.F96 HB2 = 2.35(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.3679e-02 1.F96 HB3 = 3.27(D), Expected = 2.97, Std = 0.3800, ChiSquare = 4.2984e-01 1.F96 HD1 = 7.13(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.8847e-01 1.F96 HD2 = 7.13(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.8019e-01 1.F96 HE1 = 6.79(D), Expected = 6.95, Std = 0.8200, ChiSquare = 8.4530e-01 1.F96 HE2 = 6.79(D), Expected = 6.94, Std = 0.8600, ChiSquare = 8.6154e-01 1.F96 HZ = 6.35(D), Expected = 6.92, Std = 0.8000, ChiSquare = 4.7616e-01 1.F97 H = 9.33(D), Expected = 8.42, Std = 0.7400, ChiSquare = 2.1880e-01 1.F97 HA = 4.81(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.4322e-01 1.F97 HB2 = 2.47(D), Expected = 2.99, Std = 0.3700, ChiSquare = 1.5990e-01 1.F97 HB3 = 3.55(D), Expected = 2.97, Std = 0.3800, ChiSquare = 1.2693e-01 1.P98 HA = 4.03(D), Expected = 4.41, Std = 0.3600, ChiSquare = 2.9117e-01 1.P98 HB2 = 2.14(D), Expected = 2.05, Std = 0.3900, ChiSquare = 8.1749e-01 1.P98 HB3 = 2.27(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.7268e-01 1.P98 HG2 = 2.01(D), Expected = 1.93, Std = 0.3600, ChiSquare = 8.2414e-01 1.P98 HG3 = 2.61(D), Expected = 1.92, Std = 0.3700, ChiSquare = 6.2201e-02 1.E99 H = 9.45(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.8809e-02 1.E99 HA = 4.39(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.6240e-01 1.E100 H = 8.20(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.1847e-01 1.E100 HA = 4.38(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.8019e-01 1.E100 HB2 = 2.53(D), Expected = 2.04, Std = 0.2200, ChiSquare = 2.5929e-02 1.E100 HB3 = 2.77(D), Expected = 2.04, Std = 0.2300, ChiSquare = 1.5040e-03 1.E100 HG2 = 2.39(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.0324e-01 1.E100 HG3 = 2.39(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.0324e-01 1.L101 H = 7.48(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.5493e-01 1.L101 HA = 5.19(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.4161e-02 1.L101 HB2 = 0.90(D), Expected = 1.63, Std = 0.3400, ChiSquare = 3.1789e-02 1.L101 HB3 = 1.79(D), Expected = 1.57, Std = 0.3600, ChiSquare = 5.4113e-01 1.L101 HG = 1.64(D), Expected = 1.54, Std = 0.3300, ChiSquare = 7.6187e-01 1.L101 HD11 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.L101 HD12 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.L101 HD13 = 0.62(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.7851e-01 1.L101 HD21 = 0.34(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3361e-01 1.L101 HD22 = 0.34(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3361e-01 1.L101 HD23 = 0.34(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.3361e-01 1.E102 H = 9.02(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.6496e-01 1.E102 HA = 4.60(D), Expected = 4.26, Std = 0.4300, ChiSquare = 4.2912e-01 1.E102 HB2 = 1.87(D), Expected = 2.04, Std = 0.2200, ChiSquare = 4.3968e-01 1.E102 HB3 = 1.94(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.6372e-01 1.E102 HG2 = 2.14(D), Expected = 2.31, Std = 0.2100, ChiSquare = 4.1821e-01 1.E102 HG3 = 2.14(D), Expected = 2.31, Std = 0.2100, ChiSquare = 4.1821e-01 1.L103 H = 8.71(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.5094e-01 1.L103 HA = 4.39(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.8160e-01 1.L103 HB2 = 1.63(D), Expected = 1.63, Std = 0.3400, ChiSquare = 1.0000e+00 1.L103 HB3 = 1.71(D), Expected = 1.57, Std = 0.3600, ChiSquare = 6.9736e-01 1.L103 HG = 1.74(D), Expected = 1.54, Std = 0.3300, ChiSquare = 5.4447e-01 1.L103 HD11 = 0.98(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.3670e-01 1.L103 HD12 = 0.98(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.3670e-01 1.L103 HD13 = 0.98(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.3670e-01 1.L103 HD21 = 0.89(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.4244e-01 1.L103 HD22 = 0.89(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.4244e-01 1.L103 HD23 = 0.89(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.4244e-01 1.A104 H = 8.38(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6418e-01 1.A104 HA = 4.65(D), Expected = 4.26, Std = 0.4200, ChiSquare = 3.5311e-01 1.A104 HB1 = 1.26(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.3123e-01 1.A104 HB2 = 1.26(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.3123e-01 1.A104 HB3 = 1.26(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.3123e-01 1.P105 HA = 4.45(D), Expected = 4.41, Std = 0.3600, ChiSquare = 9.1153e-01 1.P105 HB2 = 2.00(D), Expected = 2.05, Std = 0.3900, ChiSquare = 8.9799e-01 1.P105 HB3 = 2.25(D), Expected = 2.05, Std = 0.3900, ChiSquare = 6.0808e-01 1.P105 HG2 = 2.00(D), Expected = 1.93, Std = 0.3600, ChiSquare = 8.4583e-01 1.P105 HG3 = 2.00(D), Expected = 1.92, Std = 0.3700, ChiSquare = 8.2882e-01 1.P105 HD2 = 3.74(D), Expected = 3.64, Std = 0.3600, ChiSquare = 7.8118e-01 1.P105 HD3 = 3.66(D), Expected = 3.63, Std = 0.4000, ChiSquare = 9.4021e-01 1.E106 H = 8.02(D), Expected = 8.34, Std = 0.6100, ChiSquare = 5.9987e-01 1.E106 HA = 4.08(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.7550e-01 1.E106 HB2 = 1.90(D), Expected = 2.04, Std = 0.2200, ChiSquare = 5.2454e-01 1.E106 HB3 = 2.05(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.6532e-01 1.E106 HG2 = 2.23(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.0324e-01 1.E106 HG3 = 2.23(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.0324e-01