Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.75 M 0.2 C 0.02 C Shift Assignments>> C :: 177.69 CA :: 52.58 CB :: 19.40 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.25 HB1 :: 1.32 HB2 :: 1.32 HB3 :: 1.32 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.33 Q 0.14 K 0.05 E 0.03 C Shift Assignments>> C :: 175.64 CA :: 55.32 CB :: 32.73 CG :: 31.96 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.39 HA :: 4.34 HB2 :: 1.88 HB3 :: 1.88 HG2 :: 2.46 HG3 :: 2.46 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.00 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.17 C 0.02 C Shift Assignments>> C :: 176.80 CA :: 52.23 CB :: 19.41 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.17 HA :: 4.29 HB1 :: 1.25 HB2 :: 1.25 HB3 :: 1.25 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.58 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.W5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.14 W 0.14 R 0.14 H 0.13 C 0.12 Q 0.12 K 0.08 M 0.06 I 0.02 V 0.01 C Shift Assignments>> C :: 176.49 CA :: 57.10 CB :: 30.21 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.10 HA :: 4.73 HB2 :: 3.25 HB3 :: 3.25 HD1 :: 7.20 HE1 :: 10.15 HE3 :: 7.57 HZ2 :: 7.40 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 120.27 NE1 :: 129.55 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 173.24 CA :: 45.44 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.26 HA2 :: 3.89 HA3 :: 3.89 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.19 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173.38 CA :: 58.05 CB :: 65.32 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 :: 4.73 HB2 :: 4.30 HB3 :: 4.00 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 :: 116.24 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.69 CA :: 59.07 CB :: 62.73 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.44 HA :: 4.25 HB2 :: 3.39 HB3 :: 3.80 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 :: 113.92 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 M 0.15 K 0.14 R 0.12 W 0.11 H 0.1 E 0.09 Q 0.05 V 0.03 HN Overlap>> 1.L47 1.L47 C Shift Assignments>> C :: 175.21 CA :: 57.16 CB :: 31.98 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.28 HA :: 5.25 HB2 :: 2.90 HB3 :: 2.90 HD1 :: 7.16 HE1 :: 10.38 HE3 :: 7.37 HZ2 :: 7.38 HZ3 :: 6.63 HH2 :: 6.89 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 120.94 NE1 :: 129.46 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 G 0.2 L 0.12 A 0.02 C Shift Assignments>> C :: 173.62 CA :: 54.00 CB :: 47.59 CG :: 27.16 CD1 :: 26.92 CD2 :: 24.30 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 :: 9.71 HA :: 4.99 HB2 :: 2.08 HB3 :: 1.46 HG :: 1.54 HD11 :: 1.01 HD12 :: 1.01 HD13 :: 1.01 HD21 :: 0.92 HD22 :: 0.92 HD23 :: 0.92 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 :: 121.65 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 C 0.21 L 0.18 R 0.05 A 0.01 C Shift Assignments>> C :: 173.86 CA :: 53.83 CB :: 45.18 CG :: 27.94 CD1 :: 24.06 CD2 :: 26.59 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 :: 9.12 HA :: 5.20 HB2 :: 1.82 HB3 :: 1.04 HG :: 1.38 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 HD21 :: 0.77 HD22 :: 0.77 HD23 :: 0.77 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 :: 127.47 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.2 G 0.18 R 0.14 C Shift Assignments>> C :: 175.17 CA :: 53.23 CB :: 43.77 CG :: 27.78 CD1 :: 26.29 CD2 :: 24.53 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 :: 9.33 HA :: 5.39 HB2 :: 1.35 HB3 :: 1.87 HG :: 1.70 HD11 :: 0.89 HD12 :: 0.89 HD13 :: 0.89 HD21 :: 0.89 HD22 :: 0.89 HD23 :: 0.89 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 :: 126.72 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.26 K 0.24 M 0.01 G 0.01 C Shift Assignments>> C :: 175.22 CA :: 54.29 CB :: 36.61 CG :: 25.18 CD :: 29.56 CE :: 41.96 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 :: 9.19 HA :: 5.29 HB2 :: 1.94 HB3 :: 1.76 HG2 :: 1.37 HG3 :: 1.37 HD2 :: 1.59 HD3 :: 1.59 HE2 :: 2.75 HE3 :: 2.75 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 :: 118.84 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.31 D 0.22 C 0.15 Y 0.1 F 0.09 L 0.06 E 0.01 C Shift Assignments>> C :: 175.06 CA :: 53.98 CB :: 39.22 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.70 HA :: 4.33 HB2 :: 3.80 HB3 :: 2.35 HD21 :: 8.25 HD22 :: 6.63 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.61 ND2 :: 113.61 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.29 R 0.1 A 0.05 K 0.01 C Shift Assignments>> C :: 175.88 CA :: 54.29 CB :: 41.58 CG :: 27.20 CD1 :: 27.19 CD2 :: 23.00 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 :: 8.00 HA :: 4.05 HB2 :: 1.23 HB3 :: 1.23 HG :: 1.44 HD11 :: 0.55 HD12 :: 0.55 HD13 :: 0.55 HD21 :: 0.62 HD22 :: 0.62 HD23 :: 0.62 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 :: 114.58 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.73 C 0.25 C Shift Assignments>> C :: 174.66 CA :: 59.37 CB :: 71.79 CG2 :: 21.62 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 :: 6.44 HA :: 4.68 HB :: 4.59 HG1 :: 5.57 HG21 :: 1.10 HG22 :: 1.10 HG23 :: 1.10 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 :: 107.68 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 M 0.31 C 0.02 C Shift Assignments>> C :: 177.51 CA :: 53.23 CB :: 18.12 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.57 HA :: 4.17 HB1 :: 1.38 HB2 :: 1.38 HB3 :: 1.38 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.69 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.24 K 0.19 Q 0.18 I 0.04 M 0.02 R 0.02 C Shift Assignments>> C :: 175.84 CA :: 57.12 CB :: 28.62 CG :: 35.15 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 :: 7.55 HA :: 4.12 HB2 :: 2.10 HB3 :: 1.83 HG2 :: 2.35 HG3 :: 2.30 HE21 :: 7.47 HE22 :: 6.79 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 :: 114.78 NE2 :: 111.91 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 173.38 CA :: 60.14 CB :: 37.56 CG1 :: 27.99 CG2 :: 18.12 CD1 :: 13.15 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 :: 7.29 HA :: 3.89 HB :: 2.04 HG12 :: 1.45 HG13 :: 1.28 HG21 :: 0.80 HG22 :: 0.80 HG23 :: 0.80 HD11 :: 0.80 HD12 :: 0.80 HD13 :: 0.80 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.79 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.18 R 0.16 C 0.12 G 0.08 K 0.06 F 0.03 N 0.03 Y 0.02 C Shift Assignments>> C :: 175.61 CA :: 52.88 CB :: 43.10 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 :: 8.09 HA :: 4.67 HB2 :: 2.76 HB3 :: 2.61 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 :: 125.33 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.46 C 0.17 G 0.13 A 0.12 N 0.05 D 0.02 C Shift Assignments>> C :: 173.75 CA :: 48.51 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.98 HA2 :: 4.23 HA3 :: 3.66 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.83 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 65.80 CB :: 31.98 CG :: 28.19 CD :: 50.78 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 :: 4.01 HB2 :: 1.84 HB3 :: 2.28 HG2 :: 2.12 HG3 :: 1.83 HD2 :: 3.59 HD3 :: 3.87 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.T23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.06 CA :: 67.17 CB :: 67.89 CG2 :: 20.81 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 :: 7.79 HA :: 3.75 HB :: 4.31 HG21 :: 1.15 HG22 :: 1.15 HG23 :: 1.15 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 :: 115.69 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.34 R 0.12 G 0.01 C Shift Assignments>> CA :: 57.69 CB :: 41.95 CG :: 26.93 CD1 :: 26.43 CD2 :: 23.61 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 :: 7.94 HA :: 3.96 HB2 :: 2.00 HB3 :: 1.48 HG :: 1.64 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 HD21 :: 0.82 HD22 :: 0.82 HD23 :: 0.82 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 :: 122.81 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R25 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.44 C 0.39 G 0.08 K 0.06 L 0.01 C Shift Assignments>> C :: 177.80 CA :: 60.28 CB :: 29.15 CG :: 27.87 CD :: 43.06 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 :: 8.55 HA :: 2.74(S) HB2 :: 1.49 HB3 :: 0.75(S) HG2 :: 0.95 HG3 :: 0.36(S) HD2 :: 2.82 HD3 :: 2.77 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 :: 120.80 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) SRO Rule Breaks>> (HA > HD2 : 0.9912) FLAG polypeptide(L) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.98 C 0.01 C Shift Assignments>> CA :: 67.04 CB :: 68.47 CG2 :: 22.18 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 :: 7.93 HA :: 3.72 HB :: 4.23 HG21 :: 1.11 HG22 :: 1.11 HG23 :: 1.11 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.52 C 0.36 R 0.09 C Shift Assignments>> C :: 178.96 CA :: 58.34 CB :: 41.84 CG :: 27.09 CD1 :: 24.60 CD2 :: 25.58 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 :: 8.50 HA :: 4.91 HB2 :: 1.87 HB3 :: 1.71 HG :: 1.64 HD11 :: 0.83 HD12 :: 0.83 HD13 :: 0.83 HD21 :: 0.79 HD22 :: 0.79 HD23 :: 0.79 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.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.52 I 0.39 C 0.04 V 0.01 W 0.01 C Shift Assignments>> C :: 179.10 CA :: 64.57 CB :: 27.27 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.07 HA :: 4.09 HB2 :: 3.07 HB3 :: 2.92 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 :: 116.40 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.M29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 M 0.35 Q 0.16 E 0.06 K 0.04 C Shift Assignments>> C :: 176.57 CA :: 57.19 CB :: 33.06 CG :: 32.05 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.49 HA :: 4.69 HB2 :: 2.12 HB3 :: 2.12 HG2 :: 2.21 HG3 :: 2.13 HE1 :: 0.78 HE2 :: 0.78 HE3 :: 0.78 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.38 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 K 0.25 R 0.22 Q 0.18 M 0.03 E 0.02 C Shift Assignments>> CA :: 57.17 CB :: 27.57 CG :: 32.56 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 :: 7.43 HA :: 3.81 HB2 :: 1.55 HB3 :: 1.55 HG2 :: 2.12 HG3 :: 2.12 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 :: 117.37 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 C 0.15 K 0.15 R 0.12 H 0.1 W 0.1 E 0.08 Q 0.05 V 0.02 C Shift Assignments>> C :: 173.76 CA :: 56.45 CB :: 32.00 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 :: 6.90 HA :: 4.44 HB2 :: 3.10 HB3 :: 2.52 HD2 :: 6.48 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 :: 114.21 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> C :: 169.31 CA :: 44.97 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.24 HA2 :: 3.94 HA3 :: 3.94 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.29 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.28 C Shift Assignments>> CA :: 62.34 CB :: 30.81 CG :: 27.80 CD :: 49.38 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 :: 4.43 HB2 :: 2.09 HB3 :: 1.94 HG2 :: 2.19 HG3 :: 1.97 HD2 :: 3.68 HD3 :: 3.55 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.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.16 N 0.15 A 0.14 L 0.09 M 0.07 H 0.06 C 0.06 Q 0.04 R 0.04 K 0.04 W 0.03 Y 0.02 F 0.02 E 0.02 C Shift Assignments>> C :: 177.63 CA :: 53.98 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 :: 7.92 HA :: 4.03 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.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 176.55 CA :: 64.13 CB :: 32.42 CG1 :: 21.05 CG2 :: 21.58 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 :: 8.99 HA :: 3.69 HB :: 1.40 HG11 :: 0.75 HG12 :: 0.75 HG13 :: 0.75 HG21 :: 0.64 HG22 :: 0.64 HG23 :: 0.64 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 :: 126.03 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 HN Overlap>> 1.I45 1.I45 C Shift Assignments>> C :: 171.58 CA :: 58.19 CB :: 64.96 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.22 HA :: 4.39 HB2 :: 3.45 HB3 :: 3.75 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 :: 110.96 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 R 0.17 L 0.15 F 0.14 C 0.13 Y 0.1 D 0.04 I 0.02 C Shift Assignments>> C :: 172.80 CA :: 58.02 CB :: 42.22 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 :: 8.18 HA :: 4.93 HB2 :: 2.76 HB3 :: 2.76 HD1 :: 7.18 HD2 :: 7.18 HE1 :: 7.06 HE2 :: 7.06 HZ :: 7.06 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 :: 123.22 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.H38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 H 0.16 M 0.12 P 0.12 R 0.11 W 0.08 Q 0.07 K 0.05 E 0.04 C Shift Assignments>> C :: 171.30 CA :: 52.17 CB :: 30.75 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 :: 8.72 HA :: 4.67 HB2 :: 2.75 HB3 :: 3.06 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 :: 125.48 ND1 :: 115.8 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.P39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> CA :: 62.12 CB :: 31.16 CG :: 26.25 CD :: 49.48 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 :: 4.10 HB2 :: 1.95 HB3 :: 1.54 HG2 :: 2.16 HG3 :: 1.89 HD2 :: 3.53 HD3 :: 2.66 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.Y40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.2 Y 0.17 F 0.09 N 0.09 M 0.05 I 0.03 D 0.02 K 0.02 C Shift Assignments>> C :: 178.10 CA :: 56.08 CB :: 37.19 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 :: 8.52 HA :: 4.87 HB2 :: 2.94 HB3 :: 2.65 HD1 :: 6.84 HD2 :: 6.84 HE1 :: 6.57 HE2 :: 6.57 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 :: 127.10 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 L 0.38 C Shift Assignments>> C :: 179.81 CA :: 58.81 CB :: 39.81 CG :: 27.44 CD1 :: 25.19 CD2 :: 22.66 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 :: 8.41 HA :: 3.76 HB2 :: 1.74 HB3 :: 1.53 HG :: 1.65 HD11 :: 0.67 HD12 :: 0.67 HD13 :: 0.67 HD21 :: 0.91 HD22 :: 0.91 HD23 :: 0.91 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 :: 121.30 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.2 Y 0.14 N 0.12 F 0.07 M 0.06 I 0.02 D 0.02 K 0.02 C Shift Assignments>> C :: 176.14 CA :: 55.63 CB :: 37.00 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.12 HA :: 4.50 HB2 :: 2.90 HB3 :: 2.90 HD21 :: 7.65 HD22 :: 6.99 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 125.1 ND2 :: 112.97 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.22 E 0.18 M 0.17 K 0.14 R 0.01 C Shift Assignments>> C :: 175.99 CA :: 55.52 CB :: 30.34 CG :: 34.47 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 :: 7.86 HA :: 4.50 HB2 :: 2.30 HB3 :: 2.01 HG2 :: 2.30 HG3 :: 2.21 HE21 :: 7.33 HE22 :: 6.68 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 :: 117.25 NE2 :: 110.85 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> C :: 173.67 CA :: 46.37 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.74 HA2 :: 4.10 HA3 :: 3.73 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.69 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 C 0.42 I 0.08 A 0.01 HN Overlap>> 1.S36 1.S36 C Shift Assignments>> C :: 175.09 CA :: 58.85 CB :: 44.49 CG1 :: 26.75 CG2 :: 18.05 CD1 :: 13.89 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 :: 7.14 HA :: 5.75 HB :: 1.88 HG12 :: 1.38 HG13 :: 0.91 HG21 :: 0.93 HG22 :: 0.93 HG23 :: 0.93 HD11 :: 0.66 HD12 :: 0.66 HD13 :: 0.66 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 :: 111.02 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.38 A 0.28 C 0.14 M 0.13 K 0.04 C Shift Assignments>> C :: 174.19 CA :: 51.87 CB :: 22.54 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.75 HA :: 4.69 HB1 :: 1.00 HB2 :: 1.00 HB3 :: 1.00 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.86 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 C 0.41 L 0.13 HN Overlap>> 1.W9 1.W9 C Shift Assignments>> C :: 175.76 CA :: 53.37 CB :: 46.69 CG :: 27.92 CD1 :: 25.69 CD2 :: 26.30 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 :: 8.28 HA :: 5.69 HB2 :: 1.82 HB3 :: 1.92 HG :: 1.69 HD11 :: 0.85 HD12 :: 0.85 HD13 :: 0.85 HD21 :: 0.79 HD22 :: 0.79 HD23 :: 0.79 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 :: 120.95 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.15 C 0.14 R 0.13 K 0.13 H 0.11 W 0.11 E 0.09 Q 0.06 V 0.02 C Shift Assignments>> C :: 170.95 CA :: 56.44 CB :: 31.70 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.49 HA :: 5.07 HB2 :: 3.01 HB3 :: 2.76 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 :: 118.93 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.39 K 0.36 R 0.19 G 0.02 M 0.01 C Shift Assignments>> C :: 174.74 CA :: 55.23 CB :: 35.20 CG :: 24.76 CD :: 28.95 CE :: 42.52 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 :: 8.18 HA :: 4.31 HB2 :: 0.91(S) HB3 :: -0.37(S) HG2 :: 0.90 HG3 :: -0.29(S) HD2 :: 0.79 HD3 :: 0.56(S) HE2 :: 2.51 HE3 :: 2.51 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.12 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Y50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.18 K 0.16 C 0.15 L 0.11 D 0.06 I 0.05 R 0.03 C Shift Assignments>> C :: 175.43 CA :: 58.01 CB :: 41.01 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 :: 8.43 HA :: 4.78 HB2 :: 3.25 HB3 :: 2.72 HD1 :: 6.76 HD2 :: 6.76 HE1 :: 6.47 HE2 :: 6.47 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 125.94 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.T51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.97 C 0.02 C Shift Assignments>> CA :: 65.95 CB :: 68.53 CG2 :: 22.65 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 :: 7.72 HA :: 3.87 HB :: 4.38 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.T52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 T 0.28 A 0.01 C Shift Assignments>> C :: 174.64 CA :: 59.37 CB :: 73.82 CG2 :: 21.88 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 :: 7.50 HA :: 4.83 HB :: 4.62 HG21 :: 1.18 HG22 :: 1.18 HG23 :: 1.18 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 :: 107.56 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 G 0.09 K 0.08 L 0.01 C Shift Assignments>> C :: 177.97 CA :: 58.34 CB :: 29.99 CG :: 26.74 CD :: 43.53 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 :: 8.80 HA :: 3.92 HB2 :: 1.68 HB3 :: 1.61 HG2 :: 1.49 HG3 :: 1.40 HD2 :: 2.99 HD3 :: 2.99 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 :: 121.75 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.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 C 0.31 E 0.18 K 0.02 C Shift Assignments>> C :: 179.52 CA :: 60.73 CB :: 28.68 CG :: 37.05 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 :: 8.83 HA :: 3.82 HB2 :: 1.83 HB3 :: 2.05 HG2 :: 2.39 HG3 :: 2.18 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 :: 120.08 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E55 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 177.89 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 :: 7.60 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 :: 119.48 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.32 I 0.04 C 0.02 C Shift Assignments>> C :: 179.06 CA :: 55.24 CB :: 17.80 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 HA :: 3.49 HB1 :: 1.43 HB2 :: 1.43 HB3 :: 1.43 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 115.5 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 C 0.21 F 0.19 D 0.11 N 0.09 L 0.05 I 0.04 E 0.03 C Shift Assignments>> C :: 177.13 CA :: 56.31 CB :: 38.98 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.31 HA :: 4.24 HB2 :: 2.54 HB3 :: 2.63 HD21 :: 7.48 HD22 :: 6.72 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.64 ND2 :: 111.44 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.18 M 0.01 C Shift Assignments>> C :: 179.34 CA :: 59.52 CB :: 32.05 CG :: 25.37 CD :: 29.34 CE :: 42.00 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 :: 7.61 HA :: 3.82 HB2 :: 1.84 HB3 :: 1.84 HG2 :: 1.55 HG3 :: 1.42 HD2 :: 1.67 HD3 :: 1.67 HE2 :: 2.94 HE3 :: 2.94 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.25 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.44 C 0.03 I 0.01 L 0.01 V 0.01 C Shift Assignments>> C :: 178.53 CA :: 54.69 CB :: 19.18 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.85 HB1 :: 1.07 HB2 :: 1.07 HB3 :: 1.07 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.69 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.17 K 0.14 Q 0.12 P 0.11 I 0.02 E 0.01 C Shift Assignments>> CA :: 60.06 CB :: 26.93 CG :: 32.97 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 :: 8.44 HA :: 3.38 HB2 :: 2.34 HB3 :: 1.97 HG2 :: 2.23 HG3 :: 1.98 HE21 :: 7.24 HE22 :: 6.57 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 :: 118.69 NE2 :: 108.18 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.M61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 M 0.38 Q 0.11 K 0.04 E 0.03 C Shift Assignments>> C :: 177.93 CA :: 57.69 CB :: 32.49 CG :: 32.16 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.45 HA :: 4.00 HB2 :: 2.02 HB3 :: 2.02 HG2 :: 2.78 HG3 :: 2.59 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 114.55 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.31 C 0.04 L 0.03 C Shift Assignments>> C :: 179.29 CA :: 53.75 CB :: 19.96 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.34 HA :: 4.15 HB1 :: 1.19 HB2 :: 1.19 HB3 :: 1.19 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.29 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.27 R 0.25 G 0.04 K 0.01 C Shift Assignments>> C :: 176.99 CA :: 55.78 CB :: 42.99 CG :: 27.68 CD1 :: 26.82 CD2 :: 23.95 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 :: 8.24 HA :: 4.19 HB2 :: 1.17 HB3 :: 1.55 HG :: 1.64 HD11 :: 0.84 HD12 :: 0.84 HD13 :: 0.84 HD21 :: 0.77 HD22 :: 0.77 HD23 :: 0.77 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 :: 116.75 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 Y 0.21 F 0.17 N 0.13 D 0.11 E 0.04 L 0.04 I 0.03 M 0.01 HN Overlap>> 1.M87 1.M87 C Shift Assignments>> C :: 176.42 CA :: 55.90 CB :: 38.70 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.65 HA :: 4.33 HB2 :: 3.04 HB3 :: 2.80 HD21 :: 7.83 HD22 :: 6.90 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.68 ND2 :: 113.84 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.N65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.16 Y 0.16 N 0.16 F 0.09 M 0.04 D 0.04 I 0.02 K 0.01 C Shift Assignments>> C :: 174.03 CA :: 55.44 CB :: 37.35 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.16 HA :: 4.10 HB2 :: 3.03 HB3 :: 2.93 HD21 :: 7.42 HD22 :: 6.61 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 121.44 ND2 :: 111.77 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.C66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.15 C 0.13 W 0.13 K 0.11 R 0.11 E 0.1 Q 0.09 H 0.08 L 0.02 M 0.01 C Shift Assignments>> C :: 173.30 CA :: 59.30 CB :: 28.31 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.67 HA :: 4.43 HB2 :: 2.85 HB3 :: 2.85 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 :: 119.63 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.V67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> CA :: 62.41 CB :: 32.43 CG1 :: 21.00 CG2 :: 21.53 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 :: 8.32 HA :: 4.51 HB :: 1.82 HG11 :: 0.75 HG12 :: 0.75 HG13 :: 0.75 HG21 :: 0.89 HG22 :: 0.89 HG23 :: 0.89 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 :: 126.40 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 C 0.23 L 0.18 R 0.06 C Shift Assignments>> CA :: 54.27 CB :: 45.21 CG :: 27.94 CD1 :: 24.06 CD2 :: 26.59 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 :: 8.32 HA :: 4.39 HB2 :: 1.47 HB3 :: 1.24 HG :: 1.46 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 HD21 :: 0.77 HD22 :: 0.77 HD23 :: 0.77 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 :: 128.93 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 M 0.48 C 0.01 I 0.01 C Shift Assignments>> C :: 176.10 CA :: 53.47 CB :: 16.81 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.83 HA :: 3.77 HB1 :: 1.29 HB2 :: 1.29 HB3 :: 1.29 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.57 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.N70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 C 0.21 D 0.09 Y 0.07 F 0.05 E 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 174.47 CA :: 53.00 CB :: 37.75 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.12 HA :: 4.52 HB2 :: 2.73 HB3 :: 3.03 HD21 :: 7.52 HD22 :: 6.97 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.09 ND2 :: 111.18 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.2 A 0.01 C Shift Assignments>> C :: 171.66 CA :: 59.65 CB :: 71.35 CG2 :: 19.63 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 :: 8.19 HA :: 4.69 HB :: 3.87 HG1 :: 5.32 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 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 :: 115.79 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 172.83 CA :: 61.58 CB :: 70.10 CG2 :: 21.56 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 :: 7.79 HA :: 4.51 HB :: 3.66 HG21 :: 0.82 HG22 :: 0.82 HG23 :: 0.82 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 :: 119.74 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 174.93 CA :: 61.87 CB :: 39.03 CG1 :: 27.32 CG2 :: 18.87 CD1 :: 13.66 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 :: 8.87 HA :: 3.91 HB :: 2.02 HG12 :: 1.60 HG13 :: 0.86 HG21 :: 0.80 HG22 :: 0.80 HG23 :: 0.80 HD11 :: 0.65 HD12 :: 0.65 HD13 :: 0.65 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 :: 125.59 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.F74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.18 K 0.12 C 0.11 F 0.1 Y 0.09 N 0.08 R 0.02 C Shift Assignments>> C :: 174.03 CA :: 54.89 CB :: 40.95 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 :: 7.72 HA :: 5.31 HB2 :: 3.24 HB3 :: 2.67 HD1 :: 7.18 HD2 :: 7.18 HE1 :: 7.17 HE2 :: 7.17 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 :: 123.04 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A75 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.36 C 0.26 A 0.11 P 0.1 K 0.06 M 0.05 R 0.01 C Shift Assignments>> C :: 175.68 CA :: 50.04 CB :: 23.62 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.02 HA :: 5.78(S) HB1 :: 1.23 HB2 :: 1.23 HB3 :: 1.23 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.27 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 M 0.19 E 0.06 C Shift Assignments>> C :: 173.99 CA :: 54.32 CB :: 34.36 CG :: 35.95 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 :: 9.22 HA :: 4.66 HB2 :: 2.02 HB3 :: 1.85 HG2 :: 2.14 HG3 :: 1.93 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 :: 120.63 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 C 0.02 C Shift Assignments>> C :: 172.69 CA :: 54.16 CB :: 63.65 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.83 HA :: 5.42 HB2 :: 3.71 HB3 :: 3.98 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.71 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.66 C 0.33 C Shift Assignments>> CA :: 61.68 CB :: 32.18 CG :: 26.85 CD :: 50.37 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 :: 4.75 HB2 :: 2.10 HB3 :: 1.95 HG2 :: 1.52 HG3 :: 1.63 HD2 :: 3.76 HD3 :: 3.76 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.S79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.99 CA :: 57.45 CB :: 64.95 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.76 HA :: 4.39 HB2 :: 4.24 HB3 :: 3.98 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.86 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.33 C 0.32 E 0.26 K 0.04 C Shift Assignments>> C :: 178.67 CA :: 60.20 CB :: 29.09 CG :: 36.69 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 :: 9.00 HA :: 3.63 HB2 :: 1.96 HB3 :: 1.96 HG2 :: 2.33 HG3 :: 2.33 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 :: 121.34 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.21 F 0.15 N 0.11 E 0.1 D 0.06 I 0.04 M 0.02 L 0.02 C Shift Assignments>> CA :: 56.14 CB :: 38.07 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.32 HA :: 4.29 HB2 :: 2.63 HB3 :: 2.63 HD21 :: 7.57 HD22 :: 6.90 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.98 ND2 :: 112.90 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.34 I 0.23 K 0.04 M 0.02 C Shift Assignments>> C :: 178.91 CA :: 59.00 CB :: 29.64 CG :: 37.05 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 :: 7.62 HA :: 3.89 HB2 :: 1.81 HB3 :: 2.13 HG2 :: 2.13 HG3 :: 2.13 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 :: 121.77 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V83 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 177.22 CA :: 67.09 CB :: 30.96 CG1 :: 19.65 CG2 :: 21.98 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 :: 7.65 HA :: 2.95 HB :: 1.45 HG11 :: -0.48(S) HG12 :: -0.48(S) HG13 :: -0.48(S) HG21 :: 0.11 HG22 :: 0.11 HG23 :: 0.11 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 :: 119.25 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.23 K 0.23 R 0.11 E 0.07 I 0.02 M 0.01 C Shift Assignments>> C :: 177.94 CA :: 58.62 CB :: 27.77 CG :: 33.59 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 :: 7.67 HA :: 3.67 HB2 :: 1.95 HB3 :: 1.95 HG2 :: 2.28 HG3 :: 2.28 HE21 :: 7.34 HE22 :: 6.67 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 :: 116.88 NE2 :: 110.96 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.11 CA :: 60.94 CB :: 62.95 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.44 HA :: 4.08 HB2 :: 3.82 HB3 :: 3.82 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 :: 112.86 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 177.09 CA :: 64.03 CB :: 38.63 CG1 :: 28.74 CG2 :: 17.38 CD1 :: 14.26 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 :: 7.51 HA :: 3.50 HB :: 1.51 HG12 :: 1.57 HG13 :: 0.77 HG21 :: 0.42 HG22 :: 0.42 HG23 :: 0.42 HD11 :: 0.61 HD12 :: 0.61 HD13 :: 0.61 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 :: 121.85 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.M87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.47 A 0.02 HN Overlap>> 1.N64 1.N64 C Shift Assignments>> C :: 176.12 CA :: 57.03 CB :: 32.69 CG :: 32.25 CE :: 16.12 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.59 HA :: 3.94 HB2 :: 1.84 HB3 :: 1.59 HG2 :: 2.2 HG3 :: 2.1 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.71 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Q88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 K 0.25 C 0.24 E 0.09 R 0.07 M 0.04 C Shift Assignments>> C :: 174.76 CA :: 56.03 CB :: 28.61 CG :: 33.71 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 :: 7.45 HA :: 4.12 HB2 :: 1.98 HB3 :: 1.88 HG2 :: 2.20 HG3 :: 2.20 HE21 :: 7.36 HE22 :: 6.68 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 :: 118.51 NE2 :: 112.04 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.H89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.14 E 0.14 R 0.14 H 0.13 C 0.13 Q 0.1 M 0.07 K 0.06 I 0.02 V 0.02 C Shift Assignments>> C :: 179.49 CA :: 57.50 CB :: 30.46 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 :: 7.62 HA :: 4.32 HB2 :: 3.09 HB3 :: 2.96 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 :: 125.17 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) ########################################################################### Overall Results: #Consistent: 85 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 87 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 88 #Suspicious: 1 C Shift Results: #Consistent: 336 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 589 #Duplicate: 0 #Unknown: 0 #Suspicious: 11 #Anomalous: 0 N Shift Results: #Consistent: 94 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R25 HA = 2.74(S), Expected = 4.27, Std = 0.4400, ChiSquare = 5.0654e-04 1.R25 HB3 = 0.75(S), Expected = 1.78, Std = 0.2800, ChiSquare = 2.3454e-04 1.R25 HG3 = 0.36(S), Expected = 1.58, Std = 0.2700, ChiSquare = 6.2274e-06 1.R25 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.K49 HB2 = 0.91(S), Expected = 1.79, Std = 0.2500, ChiSquare = 4.3155e-04 1.K49 HB3 = -0.37(S), Expected = 1.78, Std = 0.2600, ChiSquare = 1.3483e-16 1.K49 HG3 = -0.29(S), Expected = 1.37, Std = 0.2900, ChiSquare = 1.0396e-08 1.K49 HD3 = 0.56(S), Expected = 1.61, Std = 0.2500, ChiSquare = 2.6691e-05 1.A75 HA = 5.78(S), Expected = 4.26, Std = 0.4200, ChiSquare = 2.9569e-04 1.V83 HG11 = -0.48(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.0141e-06 1.V83 HG12 = -0.48(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.0141e-06 1.V83 HG13 = -0.48(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.0141e-06