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 0.47 I 0.38 A 0.13 C Shift Assignments>> CE :: 16.814 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 :: 1.998 HE2 :: 1.998 HE3 :: 1.998 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.Q2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.74 E 0.25 C Shift Assignments>> C :: 174.800 CA :: 56.020 CB :: 30.260 CG :: 32.998 CD :: 180.551 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>> HA :: 4.623 HB2 :: 2.095 HB3 :: 1.959 HG2 :: 2.319 HG3 :: 2.064 HE21 :: 7.450 HE22 :: 6.792 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>> NE2 :: 112.020 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 I 0.14 C Shift Assignments>> C :: 175.282 CA :: 61.721 CB :: 34.571 CG1 :: 21.543 CG2 :: 17.303 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 :: 8.249 HA :: 4.629 HB :: 1.913 HG11 :: 0.844 HG12 :: 0.844 HG13 :: 0.844 HG21 :: 0.858 HG22 :: 0.858 HG23 :: 0.858 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 :: 122.662 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.894 CA :: 57.294 CB :: 65.119 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.689 HA :: 4.782 HB2 :: 3.732 HB3 :: 3.732 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 :: 121.236 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.984 CA :: 62.201 CB :: 33.244 CG1 :: 20.173 CG2 :: 21.484 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 :: 8.785 HA :: 4.601 HB :: 2.001 HG11 :: 0.771 HG12 :: 0.771 HG13 :: 0.771 HG21 :: 1.056 HG22 :: 1.056 HG23 :: 1.056 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 :: 125.501 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.67 E 0.28 Q 0.03 C Shift Assignments>> C :: 175.236 CA :: 54.496 CB :: 33.600 CG :: 35.908 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 :: 8.890 HA :: 4.764 HB2 :: 1.926 HB3 :: 1.926 HG2 :: 2.146 HG3 :: 2.146 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 :: 126.119 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.531 CA :: 62.737 CB :: 69.810 CG2 :: 21.040 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 :: 8.703 HA :: 4.403 HB :: 4.024 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 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 :: 118.419 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 S 0.12 C Shift Assignments>> C :: 173.727 CA :: 60.375 CB :: 67.244 CG2 :: 22.149 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 :: 7.683 HA :: 4.271 HB :: 4.224 HG21 :: 0.829 HG22 :: 0.829 HG23 :: 0.829 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.522 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.7 E 0.29 C Shift Assignments>> C :: 176.363 CA :: 55.016 CB :: 30.624 CG :: 33.524 CD :: 180.526 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 :: 8.210 HA :: 4.367 HB2 :: 2.294 HB3 :: 1.951 HG2 :: 2.268 HG3 :: 2.268 HE21 :: 7.467 HE22 :: 6.788 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 :: 119.504 NE2 :: 112.083 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.85 P 0.04 L 0.03 A 0.03 N 0.01 C Shift Assignments>> C :: 175.200 CA :: 47.460 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.892 HA3 :: 3.693 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.L11 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 K 0.14 V 0.05 R 0.05 M 0.01 C Shift Assignments>> C :: 175.807 CA :: 55.127 CB :: 40.240 CG :: 34.80(S) CD1 :: 22.320 CD2 :: 25.679 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 :: 8.974 HA :: 4.176 HB2 :: 2.041 HB3 :: 1.584 HG :: 1.536 HD11 :: 0.741 HD12 :: 0.741 HD13 :: 0.741 HD21 :: 0.942 HD22 :: 0.942 HD23 :: 0.942 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 :: 129.129 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 L 0.06 C Shift Assignments>> C :: 175.547 CA :: 46.165 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.512 HA2 :: 3.626 HA3 :: 4.166 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.896 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R13 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.36 Q 0.23 K 0.18 E 0.06 N 0.06 R 0.03 P 0.02 Y 0.01 C Shift Assignments>> C :: 174.697 CA :: 52.651 CB :: 34.279 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 :: 8.886 HA :: 4.938 HB2 :: 0.970 HB3 :: 0.327(S) HG2 :: 1.312 HG3 :: 0.926 HD2 :: 2.570 HD3 :: 2.570 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 :: 124.448 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.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.89 R 0.08 C Shift Assignments>> C :: 175.044 CA :: 54.858 CB :: 33.895 CG :: 24.80 CD :: 41.66 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 :: 8.658 HA :: 5.181 HB2 :: 1.441 HB3 :: 1.441 HG2 :: 1.399 HG3 :: 0.857 HD2 :: 3.033 HD3 :: 3.021 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 :: 120.505 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.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 C Shift Assignments>> C :: 174.211 CA :: 59.732 CB :: 34.828 CG1 :: 22.573 CG2 :: 21.443 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 :: 9.267 HA :: 5.241 HB :: 2.114 HG11 :: 1.158 HG12 :: 1.158 HG13 :: 1.158 HG21 :: 1.054 HG22 :: 1.054 HG23 :: 1.054 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 :: 126.811 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.956 CA :: 62.595 CB :: 70.214 CG2 :: 21.026 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 :: 8.910 HA :: 4.750 HB :: 3.758 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 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 :: 125.143 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I17 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.98 G 0.01 C Shift Assignments>> C :: 173.283 CA :: 60.320 CB :: 41.682 CG2 :: 17.773 CD1 :: 13.810 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 :: 8.648 HA :: 4.640 HB :: 0.742(S) HG12 :: 0.833 HG13 :: 0.843 HG21 :: 0.859 HG22 :: 0.859 HG23 :: 0.859 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 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 :: 129.099 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.962 CA :: 61.398 CB :: 70.970 CG2 :: 22.063 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 :: 8.357 HA :: 5.302 HB :: 3.783 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 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 :: 121.479 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.576 CA :: 60.326 CB :: 40.546 CG1 :: 27.339 CG2 :: 18.313 CD1 :: 14.538 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 :: 9.915 HA :: 4.343 HB :: 2.045 HG12 :: 2.276 HG13 :: 2.056 HG21 :: 1.109 HG22 :: 1.109 HG23 :: 1.109 HD11 :: 0.947 HD12 :: 0.947 HD13 :: 0.947 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 :: 128.109 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.2 C Shift Assignments>> C :: 179.370 CA :: 52.454 CB :: 19.414 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.656 HA :: 4.263 HB1 :: 1.449 HB2 :: 1.449 HB3 :: 1.449 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.359 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.28 I 0.05 V 0.02 C Shift Assignments>> C :: 180.158 CA :: 55.882 CB :: 18.831 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.349 HA :: 4.011 HB1 :: 1.335 HB2 :: 1.335 HB3 :: 1.335 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.376 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 K 0.13 L 0.12 D 0.1 I 0.06 R 0.02 N 0.01 C Shift Assignments>> C :: 178.720 CA :: 57.574 CB :: 40.575 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 :: 8.945 HA :: 4.311 HB2 :: 2.593 HB3 :: 2.593 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 :: 114.992 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.Q64 1.Q64 C Shift Assignments>> C :: 176.591 CA :: 61.547 CB :: 62.788 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.514 HA :: 4.210 HB2 :: 3.927 HB3 :: 3.927 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 :: 116.254 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.176 CA :: 65.312 CB :: 38.495 CG2 :: 17.039 CD1 :: 15.053 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 :: 7.334 HA :: 3.435 HB :: 2.090 HG12 :: 1.724 HG13 :: 1.091 HG21 :: 0.677 HG22 :: 0.677 HG23 :: 0.677 HD11 :: 0.913 HD12 :: 0.913 HD13 :: 0.913 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 :: 122.112 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.22 E 0.2 K 0.18 Q 0.16 R 0.13 V 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 179.684 CA :: 59.418 CB :: 28.959 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 :: 8.216 HA :: 3.939 HB2 :: 2.089 HB3 :: 2.089 HG2 :: 2.397 HG3 :: 2.397 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 :: 117.451 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.129 CA :: 66.958 CB :: 68.888 CG2 :: 21.561 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 :: 8.210 HA :: 3.918 HB :: 4.034 HG21 :: 1.243 HG22 :: 1.243 HG23 :: 1.243 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 :: 115.087 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.38 I 0.03 V 0.01 C Shift Assignments>> C :: 180.221 CA :: 55.331 CB :: 18.899 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.308 HA :: 4.181 HB1 :: 1.530 HB2 :: 1.530 HB3 :: 1.530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.173 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.038 CA :: 67.122 CB :: 31.694 CG1 :: 23.876 CG2 :: 20.910 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 :: 8.600 HA :: 3.423 HB :: 2.123 HG11 :: 0.922 HG12 :: 0.922 HG13 :: 0.922 HG21 :: 0.882 HG22 :: 0.882 HG23 :: 0.882 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 :: 119.939 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 R 0.37 I 0.12 G 0.03 C Shift Assignments>> C :: 178.813 CA :: 60.803 CB :: 32.048 CE :: 42.152 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 :: 8.102 HA :: 3.843 HB2 :: 1.907 HB3 :: 1.907 HG2 :: 1.410 HG3 :: 1.410 HD2 :: 1.589 HD3 :: 1.589 HE2 :: 2.893 HE3 :: 2.893 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 :: 118.843 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.727 CA :: 61.559 CB :: 62.879 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.876 HA :: 4.163 HB2 :: 3.942 HB3 :: 3.942 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 :: 112.427 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 Q 0.21 E 0.19 R 0.16 I 0.09 L 0.04 M 0.03 V 0.01 C Shift Assignments>> C :: 179.052 CA :: 57.923 CB :: 28.732 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 :: 7.871 HA :: 4.424 HB2 :: 1.938 HB3 :: 1.861 HG2 :: 2.128 HG3 :: 2.128 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 :: 121.930 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 K 0.29 C Shift Assignments>> C :: 178.700 CA :: 58.226 CB :: 41.535 CD1 :: 26.184 CD2 :: 23.521 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 :: 8.645 HA :: 3.920 HB2 :: 2.000 HB3 :: 1.341 HG :: 0.806 HD11 :: 0.804 HD12 :: 0.804 HD13 :: 0.804 HD21 :: 0.690 HD22 :: 0.690 HD23 :: 0.690 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 :: 120.958 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.958 CA :: 67.082 CB :: 31.571 CG1 :: 22.924 CG2 :: 21.664 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 :: 7.683 HA :: 3.494 HB :: 2.206 HG11 :: 1.065 HG12 :: 1.065 HG13 :: 1.065 HG21 :: 0.689 HG22 :: 0.689 HG23 :: 0.689 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 :: 118.838 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.74 D 0.24 C Shift Assignments>> C :: 178.359 CA :: 56.224 CB :: 38.025 CG :: 175.753 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 :: 7.199 HA :: 4.394 HB2 :: 2.951 HB3 :: 2.815 HD21 :: 7.641 HD22 :: 6.803 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 :: 117.998 ND2 :: 113.546 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 178.007 CA :: 66.383 CB :: 31.766 CG1 :: 23.633 CG2 :: 22.833 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 :: 8.432 HA :: 3.424 HB :: 1.937 HG11 :: 0.873 HG12 :: 0.873 HG13 :: 0.873 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 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 :: 121.836 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.47 I 0.02 C Shift Assignments>> C :: 178.619 CA :: 54.771 CB :: 18.852 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.296 HA :: 3.795 HB1 :: 1.502 HB2 :: 1.502 HB3 :: 1.502 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.146 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K37 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.42 M 0.32 E 0.17 R 0.06 I 0.01 C Shift Assignments>> C :: 177.002 CA :: 58.440 CB :: 33.190 CG :: 30.46(S) 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 :: 7.311 HA :: 4.145 HB2 :: 1.915 HB3 :: 1.915 HG2 :: 1.742 HG3 :: 1.742 HD2 :: 1.889 HD3 :: 1.889 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 :: 114.087 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.93 M 0.06 C Shift Assignments>> C :: 176.648 CA :: 56.491 CB :: 34.722 CG :: 24.944 CD :: 29.438 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 :: 7.558 HA :: 4.387 HB2 :: 1.809 HB3 :: 1.809 HG2 :: 1.385 HG3 :: 1.385 HD2 :: 1.803 HD3 :: 1.803 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 :: 115.242 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.488 CA :: 62.340 CB :: 33.134 CG1 :: 20.485 CG2 :: 21.332 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 :: 7.378 HA :: 4.135 HB :: 2.026 HG11 :: 0.910 HG12 :: 0.910 HG13 :: 0.910 HG21 :: 0.727 HG22 :: 0.727 HG23 :: 0.727 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 :: 116.377 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R40 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.47 K 0.35 Q 0.1 M 0.06 C Shift Assignments>> C :: 174.910 CA :: 55.459 CB :: 31.547 CG :: 27.602 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 :: 8.368 HA :: 4.559 HB2 :: 1.799 HB3 :: 1.638 HG2 :: 1.640 HG3 :: 1.468 HD2 :: 1.702(S) HD3 :: 1.702(S) 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 :: 124.369 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>> (HD2 > HB2 : 0.9950) (HD3 > HB2 : 0.9950) FLAG polypeptide(L) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.600 CA :: 60.082 CB :: 40.849 CG1 :: 27.454 CG2 :: 17.299 CD1 :: 13.719 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 :: 8.039 HA :: 4.343 HB :: 1.784 HG12 :: 1.524 HG13 :: 1.165 HG21 :: 1.033 HG22 :: 1.033 HG23 :: 1.033 HD11 :: 0.830 HD12 :: 0.830 HD13 :: 0.830 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 :: 124.099 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.18 D 0.18 L 0.17 K 0.13 N 0.04 I 0.03 R 0.02 C Shift Assignments>> C :: 175.951 CA :: 56.421 CB :: 40.627 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 :: 8.572 HA :: 4.331 HB2 :: 2.652 HB3 :: 2.652 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.889 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.17 R 0.11 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.793 CA :: 44.809 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.467 HA2 :: 3.951 HA3 :: 3.491 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.148 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.45 G 0.02 HN Overlap>> 1.Y112 1.Y112 C Shift Assignments>> C :: 175.761 CA :: 57.394 CB :: 42.310 CD1 :: 131.9 CD2 :: 131.9 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.085 HA :: 4.742 HB2 :: 3.035 HB3 :: 2.874 HD1 :: 7.265 HD2 :: 7.265 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 :: 118.593 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.67 K 0.26 M 0.03 Q 0.02 C Shift Assignments>> C :: 176.455 CA :: 55.989 CB :: 30.687 CG :: 26.991 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 :: 8.721 HA :: 4.296 HB2 :: 1.947 HB3 :: 1.655 HG2 :: 1.721 HG3 :: 1.721 HD2 :: 3.004 HD3 :: 2.883 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 :: 122.206 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.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 M 0.2 R 0.18 E 0.14 V 0.11 Q 0.08 I 0.02 C Shift Assignments>> C :: 177.697 CA :: 58.228 CB :: 32.154 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 :: 8.635 HA :: 4.036 HB2 :: 1.752 HB3 :: 1.721 HE2 :: 3.224 HE3 :: 3.224 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 :: 122.686 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 R 0.01 C Shift Assignments>> C :: 174.852 CA :: 45.765 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.907 HA2 :: 4.149 HA3 :: 4.008 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.125 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K48 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.85 G 0.1 A 0.03 C Shift Assignments>> C :: 175.977 CA :: 54.390 CB :: 32.120 CG :: 24.422 CD :: 42.21(S) 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 :: 8.070 HA :: 4.567 HB2 :: 2.103 HB3 :: 1.742 HG2 :: 1.262 HG3 :: 1.262 HD2 :: 1.484 HD3 :: 1.484 HE2 :: 2.952 HE3 :: 2.659 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 :: 119.304 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.678 CA :: 59.762 CB :: 32.239 CG1 :: 22.395 CG2 :: 21.392 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 :: 8.069 HA :: 3.281 HB :: 1.837 HG11 :: 0.823 HG12 :: 0.823 HG13 :: 0.823 HG21 :: 0.648 HG22 :: 0.648 HG23 :: 0.648 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 :: 123.694 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.23 E 0.22 M 0.15 K 0.14 Q 0.13 V 0.06 I 0.03 C Shift Assignments>> CA :: 57.967 CB :: 31.035 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 :: 4.100 HB2 :: 1.596 HB3 :: 1.303 HG2 :: 3.021 HG3 :: 2.924 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.M51 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.64 M 0.21 V 0.14 C Shift Assignments>> C :: 178.200 CA :: 62.70(A) CB :: 32.650 CE :: 16.118 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>> HA :: 4.295 HB2 :: 2.376 HB3 :: 1.882 HG2 :: 2.599 HE1 :: 1.938 HE2 :: 1.938 HE3 :: 1.938 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.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.7 E 0.14 D 0.13 Q 0.01 C Shift Assignments>> C :: 177.634 CA :: 56.866 CB :: 36.510 CG :: 176.684 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 :: 8.829 HA :: 4.377 HB2 :: 2.759 HB3 :: 2.759 HD21 :: 7.621 HD22 :: 7.121 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 :: 123.452 ND2 :: 113.704 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.I53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.737 CA :: 63.379 CB :: 36.955 CG2 :: 16.924 CD1 :: 11.689 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 :: 7.162 HA :: 3.839 HB :: 1.823 HG12 :: 0.818 HG13 :: 0.818 HG21 :: 0.742 HG22 :: 0.742 HG23 :: 0.742 HD11 :: 0.806 HD12 :: 0.806 HD13 :: 0.806 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 :: 121.581 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.V54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.A78 1.A78 C Shift Assignments>> C :: 177.942 CA :: 67.328 CB :: 31.351 CG1 :: 21.770 CG2 :: 21.177 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 :: 7.494 HA :: 3.470 HB :: 2.300 HG11 :: 0.903 HG12 :: 0.903 HG13 :: 0.903 HG21 :: 0.901 HG22 :: 0.901 HG23 :: 0.901 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.799 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.3 I 0.05 C Shift Assignments>> C :: 180.416 CA :: 55.490 CB :: 17.841 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.864 HA :: 3.888 HB1 :: 1.425 HB2 :: 1.425 HB3 :: 1.425 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.738 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.71 E 0.28 C Shift Assignments>> C :: 178.102 CA :: 59.319 CB :: 28.774 CG :: 33.734 CD :: 179.982 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 :: 7.666 HA :: 4.060 HB2 :: 2.208 HB3 :: 2.208 HG2 :: 2.542 HG3 :: 2.345 HE21 :: 7.383 HE22 :: 6.774 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 :: 118.538 NE2 :: 111.157 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.6 K 0.31 G 0.04 I 0.03 C Shift Assignments>> C :: 177.952 CA :: 57.953 CB :: 30.973 CD :: 42.83 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 :: 7.997 HA :: 4.086 HB2 :: 1.590 HB3 :: 1.305 HG2 :: 1.530 HG3 :: 1.530 HD2 :: 3.245 HD3 :: 2.945 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 :: 116.604 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.Y58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.68 F 0.31 C Shift Assignments>> C :: 175.879 CA :: 58.937 CB :: 39.483 CD1 :: 133.3 CD2 :: 133.3 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.605 HA :: 4.702 HB2 :: 3.251 HB3 :: 2.577 HD1 :: 7.183 HD2 :: 7.183 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 :: 114.171 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.64 A 0.14 G 0.07 N 0.07 D 0.02 C Shift Assignments>> C :: 175.178 CA :: 48.730 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.139 HA2 :: 4.203 HA3 :: 3.564 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.072 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.29 I 0.06 C Shift Assignments>> C :: 180.316 CA :: 55.570 CB :: 17.878 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.511 HA :: 4.130 HB1 :: 1.418 HB2 :: 1.418 HB3 :: 1.418 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.010 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.900 CA :: 61.153 CB :: 62.631 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.053 HA :: 4.178 HB2 :: 3.989 HB3 :: 3.989 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 :: 115.237 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.682 CA :: 66.058 CB :: 31.531 CG1 :: 23.823 CG2 :: 22.809 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 :: 8.386 HA :: 3.868 HB :: 2.086 HG11 :: 1.071 HG12 :: 1.071 HG13 :: 1.071 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 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 :: 122.508 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R63 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.33 E 0.15 V 0.12 R 0.12 K 0.09 Q 0.08 P 0.05 M 0.02 C Shift Assignments>> C :: 176.996 CA :: 60.754 CB :: 29.660 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 :: 8.279 HA :: 3.589 HB2 :: 1.806 HB3 :: 1.736 HG2 :: 1.768 HG3 :: 1.276 HD2 :: 3.609 HD3 :: 3.609 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 :: 118.575 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.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.73 E 0.26 HN Overlap>> 1.S23 1.S23 C Shift Assignments>> C :: 178.609 CA :: 59.246 CB :: 28.267 CG :: 33.613 CD :: 180.159 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 :: 7.444 HA :: 3.765 HB2 :: 2.117 HB3 :: 2.117 HG2 :: 2.378 HG3 :: 2.105 HE21 :: 7.494 HE22 :: 6.697 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 :: 116.169 NE2 :: 111.784 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.D65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.27 L 0.11 D 0.1 K 0.08 I 0.08 N 0.02 R 0.01 C Shift Assignments>> C :: 179.189 CA :: 57.591 CB :: 40.241 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 :: 7.847 HA :: 4.310 HB2 :: 2.838 HB3 :: 2.679 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 :: 121.702 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.925 CA :: 65.855 CB :: 31.450 CG1 :: 23.217 CG2 :: 22.180 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 :: 8.719 HA :: 3.693 HB :: 1.984 HG11 :: 0.909 HG12 :: 0.909 HG13 :: 0.909 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 :: 121.633 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.01 A 0.01 C Shift Assignments>> C :: 178.974 CA :: 58.357 CB :: 41.191 CG :: 26.407 CD1 :: 24.061 CD2 :: 22.253 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 :: 8.262 HA :: 3.598 HB2 :: 1.478 HB3 :: 0.912 HG :: 1.183 HD11 :: 0.027 HD12 :: 0.027 HD13 :: 0.027 HD21 :: -0.138 HD22 :: -0.138 HD23 :: -0.138 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 :: 119.724 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 P 0.07 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 176.280 CA :: 47.590 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.628 HA2 :: 3.482 HA3 :: 3.482 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.878 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 F 0.18 L 0.17 Y 0.14 R 0.1 D 0.08 I 0.03 C Shift Assignments>> C :: 178.393 CA :: 57.491 CB :: 41.592 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 :: 7.707 HA :: 4.362 HB2 :: 2.704 HB3 :: 2.704 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 123.081 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 K 0.29 G 0.01 A 0.01 C Shift Assignments>> C :: 181.076 CA :: 57.945 CB :: 41.830 CD1 :: 26.777 CD2 :: 22.500 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 :: 8.933 HA :: 3.969 HB2 :: 1.408 HB3 :: 1.202 HG :: 1.873 HD11 :: 0.672 HD12 :: 0.672 HD13 :: 0.672 HD21 :: 0.730 HD22 :: 0.730 HD23 :: 0.730 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 :: 118.539 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.67 I 0.3 V 0.01 C Shift Assignments>> C :: 180.087 CA :: 59.011 CB :: 34.908 CE :: 16.308 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 :: 8.710 HA :: 3.925 HB2 :: 1.998 HB3 :: 1.786 HG2 :: 2.511 HG3 :: 2.451 HE1 :: 1.800 HE2 :: 1.800 HE3 :: 1.800 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 :: 120.144 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.S72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.500 CA :: 60.666 CB :: 62.915 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.443 HA :: 5.029 HB2 :: 3.960 HB3 :: 3.960 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 :: 115.816 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.62 G 0.24 K 0.07 I 0.04 C Shift Assignments>> C :: 179.077 CA :: 59.937 CB :: 30.715 CD :: 43.65 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 :: 8.631 HA :: 3.957 HB2 :: 1.849 HB3 :: 1.849 HG2 :: 1.825 HG3 :: 1.825 HD2 :: 3.282 HD3 :: 3.037 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 :: 121.124 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.N74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.3 D 0.12 L 0.08 I 0.08 N 0.04 K 0.03 E 0.01 C Shift Assignments>> C :: 177.197 CA :: 57.157 CB :: 39.646 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 :: 8.340 HA :: 4.510 HB2 :: 2.616 HB3 :: 2.607 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 :: 113.857 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F75 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 175.277 CA :: 61.158 CB :: 39.900 CD1 :: 133.4 CD2 :: 133.4 CE1 :: 118.0(S) CE2 :: 118.0(A) 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 :: 7.738 HA :: 4.390 HB2 :: 3.719 HB3 :: 3.436 HD1 :: 7.116 HD2 :: 7.116 HE1 :: 6.618 HE2 :: 6.618 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 :: 121.762 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.I76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 V 0.01 C Shift Assignments>> C :: 177.637 CA :: 63.786 CB :: 36.946 CG2 :: 17.496 CD1 :: 17.496 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 :: 8.218 HA :: 3.330 HB :: 1.948 HG12 :: 0.868 HG13 :: 0.891 HG21 :: 0.877 HG22 :: 0.877 HG23 :: 0.877 HD11 :: 0.896 HD12 :: 0.896 HD13 :: 0.896 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 :: 119.891 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 K 0.22 Y 0.18 L 0.15 D 0.08 R 0.06 I 0.04 C Shift Assignments>> C :: 178.336 CA :: 57.752 CB :: 41.228 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 :: 7.692 HA :: 4.300 HB2 :: 2.650 HB3 :: 2.650 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 :: 116.625 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.38 I 0.03 V 0.01 HN Overlap>> 1.V54 1.V54 C Shift Assignments>> C :: 179.637 CA :: 55.283 CB :: 18.658 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.513 HA :: 4.195 HB1 :: 1.459 HB2 :: 1.459 HB3 :: 1.459 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.884 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.800 CA :: 64.996 CB :: 36.317 CG2 :: 19.121 CD1 :: 13.533 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 :: 7.955 HA :: 3.728 HB :: 1.946 HG12 :: 1.059 HG13 :: 0.851 HG21 :: 0.300 HG22 :: 0.300 HG23 :: 0.300 HD11 :: 0.357 HD12 :: 0.357 HD13 :: 0.357 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 :: 113.318 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 179.796 CA :: 64.547 CB :: 37.728 CD1 :: 13.340 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 :: 7.856 HA :: 4.270 HB :: 1.906 HG12 :: 1.907 HG13 :: 1.715 HG21 :: 1.100 HG22 :: 1.100 HG23 :: 1.100 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 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 :: 122.406 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.24 K 0.2 M 0.15 R 0.12 Q 0.11 E 0.09 I 0.02 P 0.02 C Shift Assignments>> C :: 178.402 CA :: 59.437 CB :: 32.683 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 :: 7.813 HA :: 4.001 HB2 :: 1.916 HB3 :: 1.916 HG2 :: 1.457 HG3 :: 1.457 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 :: 121.421 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.23 Q 0.22 E 0.21 K 0.16 M 0.11 I 0.01 V 0.01 C Shift Assignments>> C :: 175.041 CA :: 55.934 CB :: 30.056 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 :: 7.986 HA :: 4.200 HB2 :: 1.645 HB3 :: 1.442 HG2 :: 2.296 HG3 :: 2.100 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 :: 114.735 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 E 0.24 R 0.2 I 0.08 L 0.06 M 0.05 K 0.03 C Shift Assignments>> C :: 175.300 CA :: 57.240 CB :: 28.800 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 :: 7.704 HA :: 3.891 HB2 :: 2.075 HB3 :: 1.843 HG2 :: 1.365 HG3 :: 1.365 HD2 :: 2.286 HD3 :: 2.286 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 :: 117.038 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.E101 1.E101 C Shift Assignments>> C :: 174.024 CA :: 60.703 CB :: 40.596 CG1 :: 27.322 CG2 :: 18.063 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 :: 7.936 HA :: 4.182 HB :: 1.439 HG12 :: 1.654 HG13 :: 1.417 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 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 :: 119.145 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.31 L 0.05 F 0.03 Y 0.03 C Shift Assignments>> C :: 171.942 CA :: 49.906 CB :: 40.005 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 :: 8.642 HA :: 5.250 HB2 :: 2.882 HB3 :: 2.653 HD21 :: 7.548 HD22 :: 6.774 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 :: 124.253 ND2 :: 112.659 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.46 P 0.43 I 0.05 R 0.01 K 0.01 C Shift Assignments>> C :: 175.900 CA :: 62.960 CB :: 32.400 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) FLAG polypeptide(L) 1.A87 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.83 M 0.16 C Shift Assignments>> C :: 177.053 CA :: 51.75 CB :: 18.741 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.201 HA :: 4.052 HB1 :: 0.502(S) HB2 :: 0.502(S) HB3 :: 0.502(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.578 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 L 0.22 R 0.18 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.557 CA :: 44.516 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.549 HA2 :: 3.976 HA3 :: 3.976 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.129 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.09 C Shift Assignments>> C :: 176.279 CA :: 50.085 CB :: 18.405 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.409 HA :: 3.851 HB1 :: 1.375 HB2 :: 1.375 HB3 :: 1.375 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.990 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.53 P 0.34 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 C Shift Assignments>> C :: 175.800 CA :: 62.360 CB :: 32.980 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 :: 4.677 HB2 :: 1.472 HB3 :: 1.049 HG2 :: 1.983 HG3 :: 1.777 HD2 :: 3.124 HD3 :: 3.124 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.T91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.282 CA :: 62.287 CB :: 70.625 CG2 :: 21.146 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 :: 8.842 HA :: 4.484 HB :: 3.998 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.722 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 176.017 CA :: 59.422 CB :: 39.583 CD1 :: 133.2 CD2 :: 133.2 CE1 :: 117.4 CE2 :: 117.4 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 :: 9.067 HA :: 4.599 HB2 :: 3.003 HB3 :: 2.728 HD1 :: 7.057 HD2 :: 7.057 HE1 :: 6.611 HE2 :: 6.611 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 :: 126.705 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 A 0.01 C Shift Assignments>> CA :: 59.532 CB :: 31.375 CG1 :: 21.971 CG2 :: 19.180 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 :: 9.505 HA :: 4.537 HB :: 2.155 HG11 :: 0.832 HG12 :: 0.832 HG13 :: 0.832 HG21 :: 0.725 HG22 :: 0.725 HG23 :: 0.725 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.629 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.54 P 0.33 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 C Shift Assignments>> C :: 177.400 CA :: 62.360 CB :: 33.130 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 :: 4.606 HB2 :: 2.471 HB3 :: 2.471 HD2 :: 3.651 HD3 :: 3.527 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.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 L 0.26 R 0.23 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.506 CA :: 44.305 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.822 HA2 :: 4.396 HA3 :: 3.791 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.042 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 M 0.17 K 0.11 Q 0.07 I 0.06 C Shift Assignments>> C :: 176.315 CA :: 56.346 CB :: 30.370 CG :: 36.245 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 :: 8.383 HA :: 4.385 HB2 :: 1.944 HB3 :: 1.944 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 :: 119.643 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y97 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> C :: 174.273 CA :: 57.973 CB :: 39.002 CD1 :: 119.7(A) CD2 :: 119.7(S) CE1 :: 132.1(S) CE2 :: 132.1(S) 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 :: 8.908 HA :: 5.050 HB2 :: 2.806 HB3 :: 2.806 HD1 :: 6.912 HD2 :: 6.912 HE1 :: 7.242 HE2 :: 7.242 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 :: 127.003 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.K98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.66 M 0.17 Q 0.07 R 0.04 V 0.01 A 0.01 C Shift Assignments>> C :: 173.932 CA :: 54.487 CB :: 34.278 CG :: 24.33 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 :: 8.347 HA :: 4.098 HB2 :: 1.495 HB3 :: 1.388 HG2 :: 2.246 HG3 :: 1.983 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 :: 131.046 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L99 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 G 0.1 R 0.01 C Shift Assignments>> C :: 178.011 CA :: 57.049 CB :: 41.754 CG :: 24.326 CD1 :: 24.367 CD2 :: 16.975(S) 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 :: 7.945 HA :: 3.777 HB2 :: 1.510 HB3 :: 1.512 HG :: 1.902 HD11 :: 0.907 HD12 :: 0.907 HD13 :: 0.907 HD21 :: 0.854 HD22 :: 0.854 HD23 :: 0.854 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 :: 124.596 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.1 R 0.04 C Shift Assignments>> C :: 173.387 CA :: 45.289 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.231 HA2 :: 4.166 HA3 :: 3.675 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.155 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 E 0.37 Q 0.1 K 0.03 HN Overlap>> 1.I84 1.I84 C Shift Assignments>> C :: 176.400 CA :: 54.589 CB :: 31.802 CG :: 35.643 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 :: 7.853 HA :: 4.721 HB2 :: 2.251 HB3 :: 1.930 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 :: 119.119 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.2 K 0.14 F 0.13 Y 0.12 N 0.08 R 0.02 I 0.01 C Shift Assignments>> C :: 175.748 CA :: 55.219 CB :: 40.878 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 :: 8.633 HA :: 4.608 HB2 :: 2.562 HB3 :: 2.562 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 :: 121.891 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F103 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> C :: 173.100 CA :: 56.833 CB :: 43.662 CD1 :: 138.7(A) CD2 :: 138.7(A) CE1 :: 118.2(S) CE2 :: 118.2(A) 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 :: 8.906 HA :: 5.246 HB2 :: 3.187 HB3 :: 2.915 HD1 :: 7.262 HD2 :: 7.262 HE1 :: 6.770 HE2 :: 6.770 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 :: 123.285 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.T104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 171.746 CA :: 61.566 CB :: 70.546 CG2 :: 21.780 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 :: 8.406 HA :: 5.439 HB :: 3.646 HG21 :: 0.956 HG22 :: 0.956 HG23 :: 0.956 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 :: 126.243 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.96 G 0.03 C Shift Assignments>> C :: 171.376 CA :: 54.847 CB :: 42.132 CD1 :: 133.1 CD2 :: 133.1 CE1 :: 117.7 CE2 :: 117.7 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.904 HA :: 4.858 HB2 :: 2.984 HB3 :: 2.801 HD1 :: 6.944 HD2 :: 6.944 HE1 :: 6.621 HE2 :: 6.621 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.194 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.S106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.58 T 0.41 C Shift Assignments>> C :: 172.268 CA :: 56.559 CB :: 67.211 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.130 HA :: 5.753 HB2 :: 3.664 HB3 :: 3.664 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 :: 112.208 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V107 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.266 CA :: 60.708 CB :: 34.524 CG1 :: 22.454 CG2 :: 22.021 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 :: 9.037 HA :: 4.663 HB :: 1.519 HG11 :: 0.609 HG12 :: 0.609 HG13 :: 0.609 HG21 :: -0.518(S) HG22 :: -0.518(S) HG23 :: -0.518(S) 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 :: 121.772 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.33 K 0.25 R 0.18 Q 0.11 E 0.09 V 0.01 C Shift Assignments>> C :: 175.213 CA :: 54.809 CB :: 32.238 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 :: 8.971 HA :: 5.203 HB2 :: 2.035 HB3 :: 1.806 HG2 :: 2.111 HG3 :: 2.111 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.633 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F109 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 171.859 CA :: 56.346 CB :: 38.607 CD1 :: 118.5(S) CD2 :: 118.5(A) 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 :: 7.865 HA :: 4.953 HB2 :: 3.097 HB3 :: 3.097 HD1 :: 6.847 HD2 :: 6.847 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 :: 117.269 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.E110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.34 K 0.25 Q 0.21 R 0.11 E 0.05 V 0.01 C Shift Assignments>> C :: 176.533 CA :: 54.513 CB :: 32.975 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 :: 8.612 HA :: 5.161 HB2 :: 1.910 HB3 :: 1.764 HG2 :: 2.176 HG3 :: 2.176 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 :: 118.490 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 I 0.26 A 0.01 C Shift Assignments>> C :: 175.645 CA :: 59.960 CB :: 33.885 CG1 :: 23.447 CG2 :: 18.036 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 :: 8.113 HA :: 4.774 HB :: 2.552 HG11 :: 0.966 HG12 :: 0.966 HG13 :: 0.966 HG21 :: 0.848 HG22 :: 0.848 HG23 :: 0.848 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 :: 113.925 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.F44 1.F44 C Shift Assignments>> C :: 174.602 CA :: 57.687 CB :: 37.894 CD1 :: 129.7 CD2 :: 129.7 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 :: 8.124 HA :: 4.574 HB2 :: 2.294 HB3 :: 2.736 HD1 :: 7.199 HD2 :: 7.199 HE1 :: 6.822 HE2 :: 6.822 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 :: 118.544 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.P113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.45 V 0.42 I 0.07 R 0.01 E 0.01 C Shift Assignments>> C :: 176.600 CA :: 63.010 CB :: 31.930 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 :: 4.411 HB2 :: 2.294 HB3 :: 1.949 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.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.63 M 0.14 I 0.09 K 0.08 Q 0.02 C Shift Assignments>> C :: 176.400 CA :: 56.519 CB :: 30.324 CG :: 36.777 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 :: 8.361 HA :: 4.274 HB2 :: 2.023 HB3 :: 1.933 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 :: 121.276 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 M 0.05 I 0.02 C Shift Assignments>> C :: 175.530 CA :: 62.242 CB :: 33.039 CG1 :: 20.570 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 :: 8.116 HA :: 4.095 HB :: 2.035 HG11 :: 0.970 HG12 :: 0.970 HG13 :: 0.970 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.757 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.57 M 0.17 K 0.11 I 0.06 Q 0.06 C Shift Assignments>> C :: 175.096 CA :: 56.393 CB :: 30.373 CG :: 36.326 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 :: 8.387 HA :: 4.303 HB2 :: 2.030 HB3 :: 1.880 HG2 :: 2.287 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.503 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 R 0.17 G 0.12 C Shift Assignments>> C :: 181.6 CA :: 56.620 CB :: 43.418 CG :: 27.18 CD1 :: 25.267 CD2 :: 23.554 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 :: 7.909 HA :: 4.149 HB2 :: 1.548 HB3 :: 1.548 HG :: 1.563 HD11 :: 0.874 HD12 :: 0.874 HD13 :: 0.874 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 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 :: 130.026 Ave N Shift Values>> N :: 121.98(4.07) ########################################################################### Overall Results: #Consistent: 102 #Clerical: 0 #Suspicious: 9 #Anomalous: 2 #Mistyped: 4 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 3 #Mistyped: 4 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 115 #Suspicious: 2 C Shift Results: #Consistent: 452 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 7 H Shift Results: #Consistent: 771 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 0 N Shift Results: #Consistent: 115 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L11 Typing: Mistyped 1.L11 CG = 34.80(S), Expected = 26.77, Std = 1.2500, ChiSquare = 1.3274e-10 1.R13 HB3 = 0.327(S), Expected = 1.78, Std = 0.2800, ChiSquare = 2.1110e-07 1.I17 HB = 0.742(S), Expected = 1.80, Std = 0.3100, ChiSquare = 6.4275e-04 1.K37 Typing: Suspicious 1.K37 CG = 30.46(S), Expected = 24.91, Std = 1.3100, ChiSquare = 2.2689e-05 1.R40 HD2 = 1.702(S), Expected = 3.13, Std = 0.2300, ChiSquare = 5.3426e-10 1.R40 HD3 = 1.702(S), Expected = 3.13, Std = 0.2200, ChiSquare = 8.5320e-11 1.R40 SRO Rule Break>> HD2 > HB2 : 0.994969040247678 1.R40 SRO Rule Break>> HD3 > HB2 : 0.994991652754591 1.K48 Typing: Suspicious 1.K48 CD = 42.21(S), Expected = 28.78, Std = 1.3900, ChiSquare = 4.3780e-22 1.M51 CA = 62.70(A), Expected = 56.16, Std = 2.3400, ChiSquare = 5.1920e-03 1.R63 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.F75 Typing: Mistyped 1.F75 CE1 = 118.0(S), Expected = 130.48, Std = 1.2900, ChiSquare = 3.8729e-22 1.F75 CE2 = 118.0(A), Expected = 130.60, Std = 0.9700, ChiSquare = 1.3999e-38 1.A87 HB1 = 0.502(S), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4475e-04 1.A87 HB2 = 0.502(S), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4475e-04 1.A87 HB3 = 0.502(S), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4475e-04 1.Y97 Typing: Suspicious 1.Y97 CD1 = 119.7(A), Expected = 132.54, Std = 1.3500, ChiSquare = 1.8864e-21 1.Y97 CD2 = 119.7(S), Expected = 132.26, Std = 1.9900, ChiSquare = 2.7624e-10 1.Y97 CE1 = 132.1(S), Expected = 117.81, Std = 2.0900, ChiSquare = 8.0688e-12 1.Y97 CE2 = 132.1(S), Expected = 117.91, Std = 2.6000, ChiSquare = 4.8236e-08 1.L99 CD2 = 16.975(S), Expected = 24.10, Std = 1.7800, ChiSquare = 6.2595e-05 1.F103 Typing: Mistyped 1.F103 CD1 = 138.7(A), Expected = 131.38, Std = 1.3800, ChiSquare = 1.1308e-07 1.F103 CD2 = 138.7(A), Expected = 131.33, Std = 1.4800, ChiSquare = 6.3673e-07 1.F103 CE1 = 118.2(S), Expected = 130.48, Std = 1.2900, ChiSquare = 1.7422e-21 1.F103 CE2 = 118.2(A), Expected = 130.60, Std = 0.9700, ChiSquare = 2.0272e-37 1.V107 HG21 = -0.518(S), Expected = 0.83, Std = 0.2900, ChiSquare = 3.3472e-06 1.V107 HG22 = -0.518(S), Expected = 0.83, Std = 0.2900, ChiSquare = 3.3472e-06 1.V107 HG23 = -0.518(S), Expected = 0.83, Std = 0.2900, ChiSquare = 3.3472e-06 1.F109 Typing: Mistyped 1.F109 CD1 = 118.5(S), Expected = 131.38, Std = 1.3800, ChiSquare = 1.0259e-20 1.F109 CD2 = 118.5(A), Expected = 131.33, Std = 1.4800, ChiSquare = 4.3624e-18