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.G2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> G 0.78 L 0.12 R 0.06 F 0.01 HN Overlap>> 1.V40 1.V40 C Shift Assignments>> C :: 176.032 CA :: 45.112 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.180 HA2 :: 3.975 HA3 :: 3.975 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 126.000(S) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.605 CA :: 58.208 CB :: 63.936 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.302 HA :: 4.389 HB2 :: 3.782 HB3 :: 3.782 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 :: 115.742 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 Q 0.29 E 0.12 K 0.1 R 0.01 C Shift Assignments>> C :: 175.935 CA :: 55.616 CB :: 33.526 CG :: 31.527 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 :: 8.347 HA :: 4.301 HB2 :: 2.258 HB3 :: 2.340 HG2 :: 1.728 HG3 :: 1.866 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 :: 122.515 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.68 G 0.19 K 0.07 L 0.03 C Shift Assignments>> CA :: 54.408 CB :: 29.979 CG :: 27.526 CD :: 43.650 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 :: 8.470 HA :: 4.550 HB2 :: 1.777 HB3 :: 1.828 HG2 :: 1.742 HG3 :: 1.678 HD2 :: 3.273 HD3 :: 3.273 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 :: 125.398 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.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 61.117 CB :: 30.885 CG :: 27.860 CD :: 50.368 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 :: 4.599 HB2 :: 1.833 HB3 :: 2.314 HG2 :: 1.961 HG3 :: 2.046 HD2 :: 3.560 HD3 :: 3.799 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.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.037 CA :: 62.647 CB :: 32.253 CG :: 26.647 CD :: 50.499 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 :: 4.399 HB2 :: 1.421 HB3 :: 1.923 HG2 :: 1.860 HG3 :: 1.860 HD2 :: 3.583 HD3 :: 3.583 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.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.R25 1.R25 C Shift Assignments>> C :: 175.151 CA :: 60.209 CB :: 38.491 CG1 :: 27.261 CG2 :: 18.340 CD1 :: 12.804 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 :: 8.742 HA :: 4.079 HB :: 1.801 HG12 :: 1.216 HG13 :: 1.410 HG21 :: 0.623 HG22 :: 0.623 HG23 :: 0.623 HD11 :: 0.623 HD12 :: 0.623 HD13 :: 0.623 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 :: 121.924 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.179 CA :: 59.812 CB :: 37.280 CG1 :: 27.575 CG2 :: 17.610 CD1 :: 12.067 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 :: 8.451 HA :: 4.697 HB :: 1.800 HG12 :: 1.060 HG13 :: 1.383 HG21 :: 0.574 HG22 :: 0.574 HG23 :: 0.574 HD11 :: 0.706 HD12 :: 0.706 HD13 :: 0.706 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 :: 128.215 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.H37 1.H37 C Shift Assignments>> C :: 174.732 CA :: 60.280 CB :: 39.347 CG1 :: 27.169 CG2 :: 20.808 CD1 :: 14.522 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 :: 8.805 HA :: 4.281 HB :: 1.508 HG12 :: 0.537 HG13 :: 0.537 HG21 :: 0.946 HG22 :: 0.946 HG23 :: 0.946 HD11 :: 0.421 HD12 :: 0.421 HD13 :: 0.421 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 :: 125.840 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.54 W 0.45 C Shift Assignments>> C :: 175.183 CA :: 55.314 CB :: 31.838 CD2 :: 119.930 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 :: 8.630 HA :: 5.121 HB2 :: 2.968 HB3 :: 3.080 HD2 :: 6.937 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 :: 126.321 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.R12 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.66 K 0.21 G 0.12 HN Overlap>> 1.D30 1.D30 C Shift Assignments>> C :: 175.261 CA :: 56.247 CB :: 31.361 CG :: 26.404 CD :: 43.431 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 :: 8.467 HA :: 3.898 HB2 :: 1.177 HB3 :: 1.266 HG2 :: 0.752 HG3 :: 0.796 HD2 :: 2.071(S) HD3 :: 2.573 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 :: 122.852 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.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.16 C Shift Assignments>> CA :: 51.932 CB :: 19.446 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.278 HA :: 4.500 HB1 :: 1.324 HB2 :: 1.324 HB3 :: 1.324 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.598 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.12 R 0.05 F 0.01 C Shift Assignments>> CA :: 45.120 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.382 HA2 :: 4.790 HA3 :: 4.713 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.121 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.62 R 0.31 M 0.03 G 0.02 C Shift Assignments>> C :: 176.393 CA :: 57.060 CB :: 33.154 CG :: 25.019 CD :: 28.871 CE :: 42.396 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>> HA :: 3.976 HB2 :: 1.769 HB3 :: 1.885 HG2 :: 1.366 HG3 :: 1.366 HD2 :: 1.603 HD3 :: 1.603 HE2 :: 2.932 HE3 :: 2.932 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) FLAG polypeptide(L) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.17 G 0.03 M 0.02 A 0.01 C Shift Assignments>> C :: 175.994 CA :: 54.590 CB :: 34.999 CG :: 24.175 CD :: 28.557 CE :: 42.288 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 :: 7.569 HA :: 4.585 HB2 :: 1.766 HB3 :: 1.932 HG2 :: 1.238 HG3 :: 1.375 HD2 :: 1.478 HD3 :: 1.932 HE2 :: 2.880 HE3 :: 2.880 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 :: 116.800 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Y17 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 177.210 CA :: 60.519 CB :: 40.475 CD1 :: 131.970 CD2 :: 131.970 CE1 :: 118.534 CE2 :: 118.534 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 :: 11.509(S) HA :: 4.387 HB2 :: 2.690 HB3 :: 3.034 HD1 :: 6.904 HD2 :: 6.904 HE1 :: 6.577 HE2 :: 6.577 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 :: 122.684 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.04 A 0.01 C Shift Assignments>> C :: 176.086 CA :: 47.006 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.778 HA2 :: 4.244 HA3 :: 4.011 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.119 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.97 Y 0.01 C Shift Assignments>> C :: 171.630 CA :: 56.835 CB :: 41.389 CD1 :: 132.642 CD2 :: 132.642 CE1 :: 129.283 CE2 :: 129.283 CZ :: 127.939 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 :: 8.095 HA :: 5.426 HB2 :: 2.817 HB3 :: 3.294 HD1 :: 6.828 HD2 :: 6.828 HE1 :: 6.726 HE2 :: 6.726 HZ :: 6.665 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 :: 117.883 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.046 CA :: 61.362 CB :: 70.673 CG2 :: 22.438 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 :: 9.260 HA :: 5.043 HB :: 4.208 HG21 :: 1.190 HG22 :: 1.190 HG23 :: 1.190 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 :: 116.653 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.22 A 0.01 C Shift Assignments>> C :: 174.696 CA :: 53.119 CB :: 46.476 CG :: 26.518 CD1 :: 24.839 CD2 :: 26.854 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 :: 8.965 HA :: 5.318 HB2 :: 1.365 HB3 :: 1.889 HG :: 1.799 HD11 :: 0.948 HD12 :: 0.948 HD13 :: 0.948 HD21 :: 0.702 HD22 :: 0.702 HD23 :: 0.702 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 :: 130.845 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.78 G 0.12 R 0.08 C Shift Assignments>> C :: 175.448 CA :: 54.636 CB :: 36.210 CG :: 27.203 CD :: 42.325 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.431 HA :: 5.215 HB2 :: 1.323 HB3 :: 1.482 HG2 :: 1.315 HG3 :: 1.315 HD2 :: 2.065(S) HD3 :: 2.065(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 :: 125.915 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.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.13 L 0.01 C Shift Assignments>> C :: 176.452 CA :: 51.465 CB :: 19.751 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.425 HA :: 5.131 HB1 :: 1.338 HB2 :: 1.338 HB3 :: 1.338 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.962 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 A 0.03 G 0.01 C Shift Assignments>> C :: 174.426 CA :: 59.176 CB :: 41.536 CG1 :: 24.889 CG2 :: 18.660 CD1 :: 14.425 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 :: 8.913 HA :: 4.751 HB :: 1.884 HG12 :: 1.323 HG13 :: 1.323 HG21 :: 0.821 HG22 :: 0.821 HG23 :: 0.821 HD11 :: 0.605 HD12 :: 0.605 HD13 :: 0.605 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 :: 119.336 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R25 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Anomalous PRTL>> R 0.6 K 0.26 G 0.12 HN Overlap>> 1.I8 1.I8 C Shift Assignments>> C :: 175.343 CA :: 55.312 CB :: 32.449 CG :: 27.242 CD :: 43.397 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 :: 8.784 HA :: 4.732 HB2 :: 0.862(S) HB3 :: 1.482 HD2 :: 1.679(S) HD3 :: 2.300(S) HH11 :: 6.896 HH12 :: 7.596 HH21 :: 6.731 HH22 :: 7.452 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 :: 121.997 NH1 :: 112.331(S) NH2 :: 112.614(A) 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.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.937 CA :: 61.785 CB :: 33.399 CG1 :: 20.771 CG2 :: 20.771 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 :: 8.827 HA :: 4.412 HB :: 1.911 HG11 :: 0.568 HG12 :: 0.568 HG13 :: 0.568 HG21 :: 0.782 HG22 :: 0.782 HG23 :: 0.782 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 :: 123.337 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 176.037 CA :: 58.343 CB :: 39.351 CD1 :: 133.985 CD2 :: 133.985 CE1 :: 117.862 CE2 :: 117.862 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 :: 8.886 HA :: 4.680 HB2 :: 2.880 HB3 :: 2.968 HD1 :: 6.983 HD2 :: 6.983 HE1 :: 6.570 HE2 :: 6.570 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 :: 127.847 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.71 Q 0.15 K 0.08 E 0.02 R 0.01 C Shift Assignments>> C :: 177.038 CA :: 54.441 CB :: 31.893 CG :: 32.234 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 :: 8.750 HA :: 4.589 HB2 :: 2.037 HB3 :: 1.907 HG2 :: 2.440 HG3 :: 2.531 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 :: 122.236 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 HN Overlap>> 1.G70 1.G70 C Shift Assignments>> C :: 175.183 CA :: 46.613 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.527 HA2 :: 3.795 HA3 :: 3.860 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.856 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.2 L 0.16 F 0.09 Y 0.08 K 0.07 R 0.01 HN Overlap>> 1.R12 1.R12 C Shift Assignments>> C :: 176.031 CA :: 53.824 CB :: 40.605 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 :: 8.441 HA :: 4.660 HB2 :: 2.656 HB3 :: 2.656 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.913 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 173.531 CA :: 58.318 CB :: 65.185 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.942 HA :: 4.498 HB2 :: 4.063 HB3 :: 3.888 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 :: 115.087 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.18 N 0.15 F 0.1 K 0.1 Y 0.09 R 0.01 C Shift Assignments>> C :: 175.851 CA :: 54.182 CB :: 40.785 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 :: 8.457 HA :: 4.778 HB2 :: 2.778 HB3 :: 2.778 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.314 Ave N Shift Values>> N :: 120.73(4.2) 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 :: 174.528 CA :: 62.434 CB :: 32.983 CG1 :: 21.036 CG2 :: 21.036 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 :: 7.963 HA :: 4.022 HB :: 1.935 HG11 :: 0.874 HG12 :: 0.874 HG13 :: 0.874 HG21 :: 0.798 HG22 :: 0.798 HG23 :: 0.798 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 :: 120.579 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.H62 1.H62 C Shift Assignments>> C :: 174.941 CA :: 55.148 CB :: 40.351 CD1 :: 133.450 CD2 :: 133.450 CE1 :: 117.862 CE2 :: 117.862 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 :: 7.579 HA :: 5.171 HB2 :: 1.713 HB3 :: 2.168 HD1 :: 6.617 HD2 :: 6.617 HE1 :: 6.615 HE2 :: 6.615 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 :: 121.011 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.375 CA :: 60.504 CB :: 71.216 CG2 :: 21.723 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 :: 8.489 HA :: 4.412 HB :: 3.889 HG21 :: 0.981 HG22 :: 0.981 HG23 :: 0.981 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.065 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.179 CA :: 61.776 CB :: 32.804 CG1 :: 21.815 CG2 :: 21.440 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 :: 8.396 HA :: 4.818 HB :: 1.807 HG11 :: 0.679 HG12 :: 0.679 HG13 :: 0.679 HG21 :: 0.881 HG22 :: 0.881 HG23 :: 0.881 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 :: 124.870 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.H37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.45 W 0.37 Y 0.16 HN Overlap>> 1.I10 1.I10 C Shift Assignments>> C :: 173.470 CA :: 53.975 CB :: 34.494 CD2 :: 120.549 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 :: 8.793 HA :: 4.577 HB2 :: 2.508 HB3 :: 2.982 HD2 :: 6.593 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 :: 125.905 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.H38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 W 0.48 C Shift Assignments>> C :: 173.162 CA :: 55.939 CB :: 31.408 CD2 :: 120.549 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 :: 9.426 HA :: 4.850 HB2 :: 2.736 HB3 :: 3.100 HD2 :: 6.943 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 :: 122.409 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.M39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.76 Q 0.1 K 0.08 R 0.02 E 0.01 C Shift Assignments>> C :: 175.610 CA :: 54.513 CB :: 31.858 CG :: 31.858 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 :: 8.858 HA :: 5.061 HB2 :: 2.259 HB3 :: 2.259 HG2 :: 2.259 HG3 :: 2.259 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 :: 123.452 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.G2 1.G2 C Shift Assignments>> C :: 174.051 CA :: 63.360 CB :: 30.145 CG1 :: 20.380 CG2 :: 22.847 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 :: 9.180 HA :: 4.169 HB :: 2.395 HG11 :: 0.703 HG12 :: 0.703 HG13 :: 0.703 HG21 :: 0.608 HG22 :: 0.608 HG23 :: 0.608 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 :: 126.000 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.W41 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> W 0.95 H 0.04 C Shift Assignments>> C :: 174.754 CA :: 57.906 CB :: 33.296 CD1 :: 127.267 CE3 :: 119.877 CZ2 :: 115.170 CZ3 :: 121.893 CH2 :: 124.580 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 :: 9.241 HA :: 4.528 HB2 :: 3.130 HB3 :: 2.864 HD1 :: 6.989 HE1 :: 10.040 HE3 :: 7.336 HZ2 :: 7.477 HZ3 :: 7.176 HH2 :: 7.242 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 :: 134.769(A) NE1 :: 130.038 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.H42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.23 Q 0.2 E 0.19 K 0.18 Y 0.03 W 0.03 H 0.02 R 0.02 V 0.01 N 0.01 C Shift Assignments>> C :: 175.068 CA :: 56.000 CB :: 34.777 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 :: 7.627 HA :: 4.463 HB2 :: 2.745 HB3 :: 3.027 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 :: 114.353 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.N96 1.N96 C Shift Assignments>> C :: 176.303 CA :: 61.876 CB :: 34.185 CG1 :: 21.576 CG2 :: 21.576 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 :: 7.978 HA :: 4.201 HB :: 1.703 HG11 :: 0.538 HG12 :: 0.538 HG13 :: 0.538 HG21 :: 0.742 HG22 :: 0.742 HG23 :: 0.742 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 :: 125.766 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 K 0.21 Q 0.19 M 0.11 I 0.03 C Shift Assignments>> C :: 177.944 CA :: 56.149 CB :: 29.684 CG :: 35.526 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 :: 7.900 HA :: 4.150 HB2 :: 1.901 HB3 :: 2.018 HG2 :: 2.297 HG3 :: 2.297 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 :: 125.184 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 D 0.19 Y 0.18 L 0.17 K 0.13 N 0.04 I 0.02 R 0.02 C Shift Assignments>> C :: 177.761 CA :: 56.349 CB :: 40.638 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.085 HA :: 4.328 HB2 :: 2.629 HB3 :: 2.629 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 :: 129.394 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.08 R 0.01 C Shift Assignments>> C :: 174.489 CA :: 45.706 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.457 HA2 :: 4.155 HA3 :: 3.821 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.644 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.09 R 0.03 C Shift Assignments>> CA :: 45.323 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.643 HA2 :: 4.503 HA3 :: 4.045 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.071 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 G 0.01 C Shift Assignments>> C :: 180.126 CA :: 65.969 CB :: 32.626 CG :: 28.376 CD :: 49.290 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 :: 4.328 HB2 :: 2.274 HB3 :: 2.874 HG2 :: 2.139 HG3 :: 2.476 HD2 :: 3.530 HD3 :: 3.765 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.A49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.33 I 0.04 V 0.01 C Shift Assignments>> C :: 178.080 CA :: 55.490 CB :: 18.462 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.291 HA :: 3.950 HB1 :: 1.351 HB2 :: 1.351 HB3 :: 1.351 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.469 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T91 1.T91 C Shift Assignments>> C :: 179.520 CA :: 60.818 CB :: 63.179 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.572 HA :: 4.037 HB2 :: 4.066 HB3 :: 4.066 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 :: 114.730 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 I 0.3 K 0.08 M 0.04 Q 0.02 C Shift Assignments>> C :: 178.067 CA :: 59.092 CB :: 29.744 CG :: 36.652 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 :: 8.340 HA :: 3.966 HB2 :: 2.191 HB3 :: 2.191 HG2 :: 2.279 HG3 :: 2.279 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 :: 120.934 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 M 0.24 L 0.08 HN Overlap>> 1.V77 1.V77 C Shift Assignments>> C :: 177.496 CA :: 52.914 CB :: 20.738 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.760 HA :: 4.325 HB1 :: 1.474 HB2 :: 1.474 HB3 :: 1.474 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.694 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G53 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 :: 174.745 CA :: 44.803 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.464 HA2 :: 3.598 HA3 :: 4.269 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.881 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L54 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.79 G 0.11 R 0.08 A 0.01 C Shift Assignments>> C :: 175.261 CA :: 55.586 CB :: 43.232 CG :: 26.182 CD1 :: 25.621 CD2 :: 23.715 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 :: 7.725 HA :: 3.883 HB2 :: 0.829 HB3 :: 1.345 HG :: 1.237 HD11 :: -0.161(S) HD12 :: -0.161(S) HD13 :: -0.161(S) HD21 :: 0.506 HD22 :: 0.506 HD23 :: 0.506 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 :: 123.541 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.63 K 0.19 G 0.17 C Shift Assignments>> C :: 175.178 CA :: 54.554 CB :: 32.374 CG :: 26.623 CD :: 43.466 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 :: 8.281 HA :: 4.387 HB2 :: 1.601 HB3 :: 1.601 HG2 :: 1.474 HG3 :: 1.574 HD2 :: 3.119 HD3 :: 3.119 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 :: 125.640 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.Q56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.33 R 0.13 E 0.11 M 0.03 I 0.02 C Shift Assignments>> C :: 176.740 CA :: 57.729 CB :: 27.940 CG :: 33.741 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 :: 8.429 HA :: 3.556 HB2 :: 1.733 HB3 :: 1.833 HG2 :: 1.999 HG3 :: 2.100 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 :: 122.382 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.16 R 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 173.501 CA :: 44.902 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.267 HA2 :: 4.289 HA3 :: 3.490 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.486 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.22 K 0.16 F 0.1 Y 0.09 N 0.08 R 0.04 C Shift Assignments>> C :: 175.122 CA :: 54.756 CB :: 41.202 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 :: 7.371 HA :: 4.598 HB2 :: 2.258 HB3 :: 2.669 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.851 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.85 G 0.08 A 0.06 C Shift Assignments>> C :: 177.475 CA :: 53.079 CB :: 42.580 CG :: 24.995 CD1 :: 23.542 CD2 :: 23.542 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 :: 8.635 HA :: 4.928 HB2 :: 1.723 HB3 :: 1.723 HG :: 1.382 HD11 :: 0.600 HD12 :: 0.600 HD13 :: 0.600 HD21 :: 0.600 HD22 :: 0.600 HD23 :: 0.600 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 :: 119.140 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.592 CA :: 61.809 CB :: 39.105 CG1 :: 27.501 CG2 :: 17.283 CD1 :: 14.364 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 :: 8.761 HA :: 4.204 HB :: 1.655 HG12 :: 1.589 HG13 :: 1.589 HG21 :: 0.713 HG22 :: 0.713 HG23 :: 0.713 HD11 :: 0.597 HD12 :: 0.597 HD13 :: 0.597 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 :: 121.020 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.T61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.485 CA :: 62.518 CB :: 68.528 CG2 :: 21.107 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 :: 9.024 HA :: 4.431 HB :: 4.191 HG21 :: 1.060 HG22 :: 1.060 HG23 :: 1.060 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 :: 115.595 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.H62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.69 H 0.24 W 0.05 HN Overlap>> 1.Y34 1.Y34 C Shift Assignments>> C :: 174.326 CA :: 56.219 CB :: 35.022 CD2 :: 116.518 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 :: 7.597 HA :: 5.459 HB2 :: 2.298 HB3 :: 2.685 HD2 :: 6.457 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.941 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.V63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.V87 1.V87 C Shift Assignments>> C :: 176.175 CA :: 61.489 CB :: 33.681 CG1 :: 20.986 CG2 :: 20.986 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 :: 8.572 HA :: 4.447 HB :: 1.714 HG11 :: 0.617 HG12 :: 0.617 HG13 :: 0.617 HG21 :: 0.617 HG22 :: 0.617 HG23 :: 0.617 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 :: 119.851 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 E 0.18 Y 0.15 F 0.08 M 0.08 D 0.05 K 0.02 I 0.01 C Shift Assignments>> C :: 175.383 CA :: 54.370 CB :: 37.067 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 :: 10.229 HA :: 4.411 HB2 :: 3.049 HB3 :: 3.049 HD21 :: 7.783 HD22 :: 7.992 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 :: 128.303 ND2 :: 115.443 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.1 R 0.04 C Shift Assignments>> C :: 173.296 CA :: 45.269 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.386 HA2 :: 3.422 HA3 :: 4.165 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.016 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 M 0.25 Q 0.18 K 0.17 C Shift Assignments>> CA :: 53.035 CB :: 30.114 CG :: 35.588 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 :: 8.098 HA :: 4.902 HB2 :: 2.084 HB3 :: 2.019 HG2 :: 2.164 HG3 :: 2.256 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.099 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.438 CA :: 62.153 CB :: 32.341 CG :: 27.185 CD :: 50.855 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 :: 4.359 HB2 :: 1.945 HB3 :: 1.945 HG2 :: 2.127 HG3 :: 2.127 HD2 :: 4.004 HD3 :: 3.924 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.V68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.101 CA :: 59.872 CB :: 30.807 CG1 :: 19.930 CG2 :: 21.601 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 :: 7.300 HA :: 4.383 HB :: 2.180 HG11 :: 0.586 HG12 :: 0.586 HG13 :: 0.586 HG21 :: 0.586 HG22 :: 0.586 HG23 :: 0.586 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 :: 109.918 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.H69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.5 H 0.49 C Shift Assignments>> C :: 177.041 CA :: 58.349 CB :: 30.106 CD2 :: 119.205 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 :: 7.499 HA :: 4.427 HB2 :: 2.977 HB3 :: 3.072 HD2 :: 6.940 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 :: 121.715 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 R 0.04 HN Overlap>> 1.G29 1.G29 C Shift Assignments>> C :: 174.226 CA :: 45.233 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.554 HA2 :: 3.623 HA3 :: 3.930 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.800 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L71 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 G 0.11 R 0.09 L 0.05 C Shift Assignments>> C :: 178.859 CA :: 54.176 CB :: 42.163 CG :: 22.256(S) CD1 :: 25.568 CD2 :: 25.568 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 :: 7.802 HA :: 4.608 HB2 :: 1.446 HB3 :: 1.652 HG :: 0.673 HD11 :: 0.671 HD12 :: 0.671 HD13 :: 0.671 HD21 :: 0.671 HD22 :: 0.671 HD23 :: 0.671 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 :: 120.705 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.522 CA :: 60.643 CB :: 32.443 CG1 :: 18.750 CG2 :: 21.846 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 :: 8.916 HA :: 4.650 HB :: 2.669 HG11 :: 1.020 HG12 :: 1.020 HG13 :: 1.020 HG21 :: 1.053 HG22 :: 1.053 HG23 :: 1.053 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 :: 115.096 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.H73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 W 0.14 V 0.13 P 0.11 E 0.06 R 0.05 H 0.03 K 0.03 Q 0.02 C Shift Assignments>> C :: 176.732 CA :: 61.825 CB :: 29.552 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 :: 9.423 HA :: 3.978 HB2 :: 3.216 HB3 :: 3.382 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 :: 121.796 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 177.070 CA :: 65.784 CB :: 68.070 CG2 :: 22.426 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 :: 8.367 HA :: 3.590 HB :: 4.148 HG21 :: 1.341 HG22 :: 1.341 HG23 :: 1.341 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 :: 106.932 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.54 I 0.36 M 0.06 K 0.02 C Shift Assignments>> C :: 179.105 CA :: 58.679 CB :: 30.670 CG :: 37.835 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 :: 6.959 HA :: 4.024 HG2 :: 2.187 HG3 :: 2.187 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 :: 120.500 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.345 CA :: 67.125 CB :: 30.889 CG1 :: 22.568 CG2 :: 21.541 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 :: 7.380 HA :: 3.194 HB :: 1.602 HG11 :: -0.022 HG12 :: -0.022 HG13 :: -0.022 HG21 :: 0.476 HG22 :: 0.476 HG23 :: 0.476 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 :: 121.351 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.A52 1.A52 C Shift Assignments>> C :: 177.581 CA :: 67.583 CB :: 31.488 CG1 :: 21.481 CG2 :: 23.133 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 :: 7.781 HA :: 3.067 HB :: 1.826 HG11 :: 0.811 HG12 :: 0.811 HG13 :: 0.811 HG21 :: 0.389 HG22 :: 0.389 HG23 :: 0.389 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 :: 118.675 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.36 K 0.1 Q 0.03 M 0.02 C Shift Assignments>> C :: 178.616 CA :: 59.788 CB :: 29.294 CG :: 36.310 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 :: 7.643 HA :: 3.869 HB2 :: 1.945 HB3 :: 2.025 HG2 :: 2.209 HG3 :: 2.304 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 :: 117.422 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.91 G 0.06 A 0.01 C Shift Assignments>> C :: 179.648 CA :: 57.969 CB :: 42.303 CG :: 25.193 CD1 :: 22.715 CD2 :: 22.715 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 :: 7.456 HA :: 3.869 HB2 :: 1.314 HB3 :: 1.882 HG :: 1.303 HD11 :: 0.730 HD12 :: 0.730 HD13 :: 0.730 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 :: 117.722 Ave N Shift Values>> N :: 121.98(4.07) 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 :: 178.785 CA :: 65.474 CB :: 38.018 CG1 :: 30.410 CG2 :: 17.484 CD1 :: 14.425 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 :: 7.656 HA :: 3.485 HB :: 1.929 HG12 :: 0.701 HG13 :: 1.904 HG21 :: 0.782 HG22 :: 0.782 HG23 :: 0.782 HD11 :: 0.709 HD12 :: 0.709 HD13 :: 0.709 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 :: 118.057 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 A 0.02 G 0.01 C Shift Assignments>> C :: 180.586 CA :: 57.890 CB :: 41.409 CG :: 25.674 CD1 :: 22.325 CD2 :: 22.325 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 :: 8.843 HA :: 4.158 HB2 :: 1.455 HB3 :: 1.817 HG :: 0.783 HD11 :: 0.881 HD12 :: 0.881 HD13 :: 0.881 HD21 :: 0.881 HD22 :: 0.881 HD23 :: 0.881 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 :: 120.388 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.58 R 0.33 M 0.05 G 0.01 C Shift Assignments>> C :: 176.952 CA :: 57.777 CB :: 32.068 CG :: 24.787 CD :: 29.438 CE :: 42.268 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 :: 8.200 HA :: 4.182 HB2 :: 1.893 HB3 :: 1.893 HG2 :: 1.483 HG3 :: 1.483 HD2 :: 1.602 HD3 :: 1.602 HE2 :: 2.916 HE3 :: 2.916 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 :: 117.776 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.481 CA :: 59.242 CB :: 63.418 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.257 HA :: 4.185 HB2 :: 3.917 HB3 :: 3.917 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 :: 112.934 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 R 0.01 C Shift Assignments>> C :: 175.480 CA :: 45.949 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.632 HA2 :: 3.658 HA3 :: 4.232 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.042 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.2 Y 0.14 F 0.11 L 0.04 E 0.03 I 0.01 M 0.01 C Shift Assignments>> C :: 173.563 CA :: 54.046 CB :: 38.610 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 :: 8.439 HA :: 4.521 HB2 :: 2.960 HB3 :: 2.960 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.453 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.61 M 0.16 R 0.12 A 0.05 G 0.03 C Shift Assignments>> C :: 174.241 CA :: 55.157 CB :: 35.223 CG :: 23.194 CD :: 29.647 CE :: 42.205 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 :: 7.617 HA :: 5.465 HB2 :: 1.328 HB3 :: 1.620 HG2 :: 1.004 HG3 :: 1.160 HD2 :: 1.415 HD3 :: 1.456 HE2 :: 2.814 HE3 :: 2.814 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 :: 118.656 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 I 0.13 HN Overlap>> 1.V63 1.V63 C Shift Assignments>> C :: 170.238 CA :: 60.372 CB :: 34.786 CG1 :: 19.150 CG2 :: 22.665 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 :: 8.586 HA :: 4.447 HB :: 1.995 HG11 :: 0.362 HG12 :: 0.362 HG13 :: 0.362 HG21 :: 0.875 HG22 :: 0.875 HG23 :: 0.875 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 :: 119.792 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.07 L 0.01 G 0.01 C Shift Assignments>> C :: 176.994 CA :: 49.634 CB :: 20.304 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.968 HA :: 5.298 HB1 :: 1.209 HB2 :: 1.209 HB3 :: 1.209 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.714 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 C Shift Assignments>> C :: 175.290 CA :: 59.601 CB :: 40.610 CG1 :: 27.728 CG2 :: 18.932 CD1 :: 12.471 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 :: 9.457 HA :: 4.697 HB :: 1.597 HG12 :: 0.979 HG13 :: 1.346 HG21 :: 0.693 HG22 :: 0.693 HG23 :: 0.693 HD11 :: 0.510 HD12 :: 0.510 HD13 :: 0.510 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 :: 126.365 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.192 CA :: 58.149 CB :: 63.443 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.631 HA :: 5.133 HB2 :: 3.839 HB3 :: 4.003 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 :: 124.279 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 A 0.02 HN Overlap>> 1.S50 1.S50 C Shift Assignments>> C :: 174.853 CA :: 59.190 CB :: 73.035 CG2 :: 22.002 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 :: 8.631 HA :: 5.796 HB :: 4.081 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.789 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 A 0.01 C Shift Assignments>> CA :: 59.330 CB :: 71.810 CG2 :: 21.144 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 :: 8.903 HA :: 4.808 HB :: 4.005 HG21 :: 1.106 HG22 :: 1.106 HG23 :: 1.106 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 :: 116.333 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.P93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.825 CA :: 62.639 CB :: 32.419 CG :: 27.340 CD :: 51.269 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 :: 4.634 HB2 :: 1.787 HB3 :: 2.216 HG2 :: 1.872 HG3 :: 1.937 HD2 :: 3.629 HD3 :: 3.752 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.L94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.81 R 0.13 G 0.03 C Shift Assignments>> C :: 176.864 CA :: 55.837 CB :: 42.521 CG :: 27.080 CD1 :: 24.001 CD2 :: 24.981 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 :: 8.364 HA :: 4.143 HB2 :: 1.360 HB3 :: 1.619 HG :: 1.367 HD11 :: 0.650 HD12 :: 0.650 HD13 :: 0.650 HD21 :: 0.517 HD22 :: 0.517 HD23 :: 0.517 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 :: 123.232 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 Y 0.15 M 0.14 K 0.08 N 0.07 F 0.06 I 0.03 Q 0.03 D 0.01 C Shift Assignments>> C :: 175.068 CA :: 56.051 CG :: 36.261 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 :: 8.274 HA :: 4.328 HB2 :: 2.162 HB3 :: 2.162 HG2 :: 2.162 HG3 :: 2.162 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 :: 123.329 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N96 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.V43 1.V43 H Shift Assignments>> H :: 7.995 HA :: 4.414 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 :: 125.752 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) ########################################################################### Overall Results: #Consistent: 88 #Clerical: 0 #Suspicious: 6 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 94 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 96 #Suspicious: 0 C Shift Results: #Consistent: 401 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 635 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 0 N Shift Results: #Consistent: 89 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 2 Error Summary: 1.G2 N = 126.000(S), Expected = 109.91, Std = 4.2900, ChiSquare = 1.7642e-04 1.R12 HD2 = 2.071(S), Expected = 3.13, Std = 0.2300, ChiSquare = 4.1376e-06 1.Y17 H = 11.509(S), Expected = 8.37, Std = 0.7500, ChiSquare = 2.8475e-05 1.R22 HD2 = 2.065(S), Expected = 3.13, Std = 0.2300, ChiSquare = 3.6490e-06 1.R22 HD3 = 2.065(S), Expected = 3.13, Std = 0.2200, ChiSquare = 1.2925e-06 1.R25 HB2 = 0.862(S), Expected = 1.79, Std = 0.2800, ChiSquare = 9.1878e-04 1.R25 HD2 = 1.679(S), Expected = 3.13, Std = 0.2300, ChiSquare = 2.8140e-10 1.R25 HD3 = 2.300(S), Expected = 3.13, Std = 0.2200, ChiSquare = 1.6147e-04 1.R25 NH1 = 112.331(S), Expected = 74.78, Std = 11.3800, ChiSquare = 9.6776e-04 1.R25 NH2 = 112.614(A), Expected = 75.84, Std = 11.4400, ChiSquare = 1.3067e-03 1.W41 N = 134.769(A), Expected = 121.87, Std = 4.5800, ChiSquare = 4.8569e-03 1.L54 HD11 = -0.161(S), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6444e-04 1.L54 HD12 = -0.161(S), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6444e-04 1.L54 HD13 = -0.161(S), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6444e-04 1.L71 CG = 22.256(S), Expected = 26.77, Std = 1.2500, ChiSquare = 3.0478e-04