Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.38 L 0.27 C 0.07 G 0.05 K 0.05 D 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> CA :: 43.235 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.902 HA3 :: 3.81 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.559 CA :: 58.218 CB :: 63.499 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.535 HB2 :: 3.935 HB3 :: 3.935 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.391 CA :: 58.263 CB :: 63.576 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.373 HA :: 4.431 HB2 :: 3.892 HB3 :: 3.892 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.798 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.35 K 0.13 G 0.05 C Shift Assignments>> C :: 175.998 CA :: 55.949 CB :: 30.676 CG :: 27.097 CD :: 43.162 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 :: 8.307 HA :: 4.317 HB2 :: 1.807 HB3 :: 1.807 HG2 :: 1.597 HG3 :: 1.597 HD2 :: 3.211 HD3 :: 3.211 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 :: 122.995 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.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.13 G 0.05 C Shift Assignments>> C :: 175.714 CA :: 56.229 CB :: 30.806 CG :: 27.042 CD :: 43.147 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 :: 8.259 HA :: 4.164 HB2 :: 1.699 HB3 :: 1.699 HG2 :: 1.547 HG3 :: 1.547 HD2 :: 3.147 HD3 :: 3.147 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 :: 121.833 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.N7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.52 D 0.17 C 0.15 Y 0.05 F 0.04 L 0.02 C Shift Assignments>> C :: 175.212 CA :: 52.144 CB :: 38.74 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 :: 8.041 HA :: 4.461 HB2 :: 2.037 HB3 :: 1.646(S) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.715 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 M 0.29 C 0.02 C Shift Assignments>> C :: 177.338 CA :: 53.367 CB :: 18.705 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.212 HA :: 3.992 HB1 :: 1.059 HB2 :: 1.059 HB3 :: 1.059 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.615 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.15 Q 0.15 H 0.13 W 0.12 E 0.11 C 0.11 R 0.1 L 0.03 M 0.02 I 0.02 C Shift Assignments>> C :: 175.965 CA :: 56.7 CB :: 28.858 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 :: 7.219 HA :: 4.425 HB2 :: 3.144 HB3 :: 2.851 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 :: 114.907 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> C :: 173.537 CA :: 45.056 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.651 HA2 :: 4.092 HA3 :: 3.641 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.764 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 C 0.18 D 0.13 Y 0.08 F 0.06 E 0.02 L 0.02 M 0.01 C Shift Assignments>> C :: 174.827 CA :: 53.185 CB :: 38.207 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 :: 8.392 HA :: 4.651 HB2 :: 2.857 HB3 :: 2.72 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.617 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.23 R 0.11 G 0.05 A 0.02 C Shift Assignments>> C :: 176.45 CA :: 54.561 CB :: 42.987 CG :: 27.086 CD1 :: 25.667 CD2 :: 23.488 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 :: 7.666 HA :: 4.526 HB2 :: 1.669 HB3 :: 1.44 HG :: 1.644 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 HD21 :: 0.796 HD22 :: 0.796 HD23 :: 0.796 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 :: 120.826 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.63 CA :: 56.389 CB :: 64.594 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.024 HA :: 4.725 HB2 :: 4.344 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 :: 118.443 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.14 F 0.11 Y 0.1 C Shift Assignments>> C :: 178.141 CA :: 63.127 CB :: 38.572 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 :: 8.87 HA :: 4.197 HB2 :: 2.965 HB3 :: 2.719 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.782 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.22 I 0.07 C 0.02 C Shift Assignments>> C :: 180.2 CA :: 55.772 CB :: 17.463 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.696 HA :: 4.11 HB1 :: 1.357 HB2 :: 1.357 HB3 :: 1.357 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.463 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.17 C 0.15 K 0.14 L 0.12 D 0.09 I 0.04 R 0.02 N 0.01 C Shift Assignments>> C :: 178.694 CA :: 57.429 CB :: 40.835 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 :: 8.103 HA :: 4.367 HB2 :: 3.038 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 :: 120.706 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.32 R 0.1 G 0.02 C Shift Assignments>> C :: 177.472 CA :: 58.104 CB :: 42.526 CG :: 26.601 CD1 :: 25.959 CD2 :: 23.644 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 :: 8.135 HA :: 4.009 HB2 :: 2.093 HB3 :: 1.505 HG :: 1.87 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 HD21 :: 1.055 HD22 :: 1.055 HD23 :: 1.055 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.701 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 177.17 CA :: 65.409 CB :: 37.989 CG1 :: 29.613 CG2 :: 18.912 CD1 :: 15.216 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 :: 8.463 HA :: 2.993 HB :: 1.511 HG12 :: 0.395 HG13 :: 0.395 HG21 :: 0.012 HG22 :: 0.012 HG23 :: 0.012 HD11 :: 0.506 HD12 :: 0.506 HD13 :: 0.506 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 :: 118.458 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 174.827 CA :: 68.536 CB :: 67.882 CG2 :: 20.868 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 :: 7.886 HA :: 4.42 HB :: 3.746 HG21 :: 1.206 HG22 :: 1.206 HG23 :: 1.206 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 :: 115.122 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.1 K 0.06 HN Overlap>> 1.S25 1.Q34 1.S25 1.Q34 C Shift Assignments>> C :: 178.359 CA :: 58.728 CB :: 30.053 CG :: 27.514 CD :: 43.56 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 :: 7.611 HA :: 3.87 HB2 :: 1.84 HB3 :: 1.84 HG2 :: 1.833 HG3 :: 1.756 HD2 :: 3.287 HD3 :: 3.236 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 :: 120.074 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.A21 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> M 0.57 A 0.37 I 0.02 C 0.02 C Shift Assignments>> C :: 179.547 CA :: 54.359 CB :: 16.966 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.466 HA :: 1.891(A) HB1 :: 0.519(S) HB2 :: 0.519(S) HB3 :: 0.519(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.26 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 C 0.05 C Shift Assignments>> C :: 179.414 CA :: 66.175 CB :: 38.498 CG1 :: 29.939 CG2 :: 18.204 CD1 :: 14.294 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 :: 8.01 HA :: 3.195 HB :: 1.669 HG12 :: 0.644 HG13 :: 0.644 HG21 :: 0.815 HG22 :: 0.815 HG23 :: 0.815 HD11 :: 0.634 HD12 :: 0.634 HD13 :: 0.634 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 :: 118.102 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.33 I 0.24 K 0.04 M 0.01 C Shift Assignments>> C :: 177.237 CA :: 58.902 CB :: 29.431 CG :: 37.122 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 :: 8.742 HA :: 3.939 HB2 :: 2.079 HB3 :: 1.963 HG2 :: 2.428 HG3 :: 2.204 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 :: 118.005 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.241 CA :: 59.347 CB :: 63.554 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.489 HA :: 4.412 HB2 :: 4.102 HB3 :: 4.102 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 :: 112.188 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.Q34 1.R20 1.Q34 1.R20 C Shift Assignments>> CA :: 56.198 CB :: 63.729 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.533 HA :: 4.849 HB2 :: 4.222 HB3 :: 4.011 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 :: 120.083 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 177.572 CA :: 65.247 CB :: 31.934 CG :: 27.743 CD :: 50.565 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 :: 4.353 HB2 :: 2.4 HB3 :: 1.944 HG2 :: 2.147 HG3 :: 2.147 HD2 :: 4.004 HD3 :: 4.004 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.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.17 N 0.15 C 0.11 K 0.08 F 0.06 Y 0.05 R 0.02 C Shift Assignments>> C :: 174.709 CA :: 53.257 CB :: 41.092 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 :: 8.221 HA :: 4.754 HB2 :: 2.598 HB3 :: 2.403 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 :: 113.724 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.33 K 0.15 L 0.12 G 0.02 C Shift Assignments>> C :: 174.626 CA :: 55.376 CB :: 28.554 CG :: 24.844 CD :: 28.42 CE :: 42.551 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 :: 7.916 HA :: 3.99 HB2 :: 2.097 HG2 :: 1.462 HG3 :: 1.255 HD2 :: 1.883 HD3 :: 1.883 HE2 :: 3.104 HE3 :: 3.021 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 :: 115.928 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.R29 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.4 K 0.36 R 0.16 G 0.05 C Shift Assignments>> C :: 173.722 CA :: 54.221 CB :: 32.216 CG :: 24.346 CD :: 42.928 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 :: 7.327 HA :: 5.224 HB2 :: 1.678 HB3 :: 1.214 HG2 :: 1.096 HG3 :: 0.676(S) HD2 :: 2.11(S) HD3 :: 2.11(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 :: 112.633 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.L30 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 A 0.08 C Shift Assignments>> C :: 177.17 CA :: 53.918 CB :: 49.527(S) CG :: 23.665 CD1 :: 27.145 CD2 :: 23.66 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.561 HA :: 5.336 HB2 :: 1.893 HB3 :: 1.47 HG :: 1.173 HD11 :: 0.51 HD12 :: 0.51 HD13 :: 0.51 HD21 :: 0.435 HD22 :: 0.435 HD23 :: 0.435 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 :: 119.812 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 175.429 CA :: 60.322 CB :: 70.76 CG2 :: 21.337 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 :: 8.922 HA :: 5.006 HB :: 4.626 HG21 :: 0.806 HG22 :: 0.806 HG23 :: 0.806 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 :: 112.415 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.36 R 0.05 C Shift Assignments>> C :: 177.924 CA :: 58.501 CB :: 41.593 CG :: 26.627 CD1 :: 25.629 CD2 :: 23.561 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.382 HA :: 3.708 HB2 :: 1.758 HB3 :: 1.509 HG :: 0.94 HD11 :: 0.83 HD12 :: 0.83 HD13 :: 0.83 HD21 :: 0.433 HD22 :: 0.433 HD23 :: 0.433 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.953 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.338 CA :: 62.597 CB :: 62.128 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.4 HA :: 3.978 HB2 :: 3.887 HB3 :: 3.887 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 :: 111.226 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q34 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.31 K 0.15 M 0.13 I 0.04 HN Overlap>> 1.S25 1.S25 1.R20 1.R20 C Shift Assignments>> C :: 179.966 CA :: 58.452 CB :: 34.86 CG :: 30.308 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 :: 7.635 HA :: 4.238 HB2 :: 2.194 HB3 :: 2.194 HG2 :: 2.615 HG3 :: 2.615 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 :: 120.083 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.92 C 0.07 C Shift Assignments>> C :: 177.723 CA :: 66.521 CB :: 37.59 CG1 :: 30.939 CG2 :: 18.55 CD1 :: 13.86 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 :: 8.381 HA :: 3.573 HB :: 1.987 HG12 :: 0.445 HG13 :: 0.445 HG21 :: 0.717 HG22 :: 0.717 HG23 :: 0.717 HD11 :: 0.438 HD12 :: 0.438 HD13 :: 0.438 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 :: 124.427 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Y36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.21 Y 0.16 I 0.16 F 0.09 M 0.03 K 0.02 V 0.02 C Shift Assignments>> C :: 178.124 CA :: 59.3 CB :: 36.735 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 :: 8.148 HA :: 4.543 HB2 :: 3.443 HB3 :: 3.292 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 :: 118.207 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E37 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 I 0.33 K 0.08 M 0.03 Q 0.02 HN Overlap>> 1.S61 1.S61 C Shift Assignments>> C :: 178.476 CA :: 59.447 CB :: 36.577(S) CG :: 29.695(S) 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 :: 8.201 HA :: 4.007 HB2 :: 2.601 HB3 :: 2.366 HG2 :: 2.205 HG3 :: 2.205 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 :: 117.403 Ave N Shift Values>> N :: 120.68(3.68) SRO Rule Breaks>> (CG > CB : 0.9917) FLAG polypeptide(L) 1.W38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 P 0.14 C 0.13 V 0.12 W 0.08 E 0.02 R 0.02 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 178.041 CA :: 62.779 CB :: 29.284 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.196 HA :: 4.441 HB2 :: 3.569 HB3 :: 3.306 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 :: 121.151 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.M39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.39 A 0.03 I 0.01 C Shift Assignments>> C :: 177.338 CA :: 58.022 CB :: 31.648 CG :: 33.606 CE :: 18.598 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 :: 8.217 HA :: 3.982 HB2 :: 2.352 HB3 :: 2.352 HG2 :: 2.894 HG3 :: 2.786 HE1 :: 1.602 HE2 :: 1.602 HE3 :: 1.602 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 :: 117.026 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 0.89 C 0.1 C Shift Assignments>> C :: 177.405 CA :: 64.699 CB :: 32.169 CG1 :: 22.665 CG2 :: 21.51 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 :: 7.403 HA :: 3.389 HB :: 2.038 HG11 :: 1.098 HG12 :: 1.098 HG13 :: 1.098 HG21 :: 0.982 HG22 :: 0.982 HG23 :: 0.982 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 :: 114.539 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 C 0.38 K 0.14 G 0.08 C Shift Assignments>> C :: 179.029 CA :: 58.383 CB :: 31.695 CG :: 27.64 CD :: 43.477 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 :: 7.689 HA :: 4.067 HB2 :: 1.794 HB3 :: 1.794 HG2 :: 1.612 HG3 :: 1.612 HD2 :: 3.199 HD3 :: 3.135 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 :: 118.418 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.C42 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.2 C 0.14 W 0.13 K 0.1 R 0.1 E 0.09 Q 0.08 H 0.07 L 0.01 V 0.01 P 0.01 M 0.01 C Shift Assignments>> C :: 174.341 CA :: 59.84 CB :: 28.453 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.009 HA :: 4.04 HB2 :: 2.128 HB3 :: 1.01(S) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 112.753 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 C 0.49 C Shift Assignments>> CA :: 59.401 CB :: 31.887 CG1 :: 22.336 CG2 :: 21.62 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 :: 7.824 HA :: 4.301 HB :: 2.455 HG11 :: 0.843 HG12 :: 0.843 HG13 :: 0.843 HG21 :: 0.748 HG22 :: 0.748 HG23 :: 0.748 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 :: 121.987 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.472 CA :: 65.801 CB :: 32.025 CG :: 27.274 CD :: 50.805 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 :: 4.007 HB2 :: 2.285 HB3 :: 1.902 HG2 :: 2.012 HG3 :: 2.012 HD2 :: 3.774 HD3 :: 3.586 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.Y45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.28 Y 0.24 F 0.22 C 0.19 E 0.02 C Shift Assignments>> C :: 175.396 CA :: 60.075 CB :: 38.796 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 :: 7.755 HA :: 4 HB2 :: 2.893 HB3 :: 2.083 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 :: 115.305 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 C 0.24 F 0.18 I 0.12 E 0.12 D 0.01 N 0.01 M 0.01 L 0.01 C Shift Assignments>> C :: 175.831 CA :: 58.026 CB :: 37.985 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 :: 7.448 HA :: 3.927 HB2 :: 2.456 HB3 :: 2.361 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 :: 113.918 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.15 M 0.02 C Shift Assignments>> C :: 177.271 CA :: 58.601 CB :: 32.784 CG :: 24.388 CD :: 29.025 CE :: 41.823 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 :: 7.494 HA :: 4.202 HB2 :: 1.978 HB3 :: 1.978 HG2 :: 1.412 HG3 :: 1.412 HD2 :: 1.784 HD3 :: 1.646 HE2 :: 2.904 HE3 :: 2.904 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.263 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.21 L 0.13 C 0.12 F 0.07 Y 0.07 K 0.04 C Shift Assignments>> C :: 176.568 CA :: 53.534 CB :: 40.458 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 :: 8.146 HA :: 4.737 HB2 :: 2.817 HB3 :: 2.644 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 :: 116.878 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.33 R 0.2 M 0.02 HN Overlap>> 1.L66 1.L66 C Shift Assignments>> C :: 177.02 CA :: 55.282 CB :: 32.692 CG :: 24.786 CD :: 28.678 CE :: 42.045 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 :: 7.812 HA :: 4.675 HB2 :: 2.194 HB3 :: 1.629 HG2 :: 1.414 HG3 :: 1.226 HD2 :: 1.619 HD3 :: 1.251 HE2 :: 2.866 HE3 :: 2.695 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 :: 119.681 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 174.308 CA :: 46.074 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.564 HA2 :: 4.214 HA3 :: 3.948 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.033 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.17 N 0.13 C 0.11 K 0.09 F 0.07 Y 0.06 R 0.02 C Shift Assignments>> CA :: 53.62 CB :: 41.07 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 :: 8.181 HA :: 4.74 HB2 :: 2.739 HB3 :: 2.397 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 :: 119.394 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.329 CA :: 60.158 CB :: 63.305 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.177 HB2 :: 3.902 HB3 :: 3.902 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.N53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.3 C 0.19 D 0.15 Y 0.13 F 0.1 L 0.03 E 0.03 I 0.01 M 0.01 C Shift Assignments>> C :: 176.685 CA :: 54.446 CB :: 38.572 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 :: 8.514 HA :: 4.649 HB2 :: 2.847 HB3 :: 2.847 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 :: 119.667 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.429 CA :: 59.571 CB :: 63.381 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.322 HA :: 4.402 HB2 :: 3.904 HB3 :: 3.904 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 :: 115.85 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.241 CA :: 58.924 CB :: 63.935 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.118 HA :: 4.275 HB2 :: 3.988 HB3 :: 3.487 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 :: 115.946 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.57 M 0.37 C 0.02 I 0.01 C Shift Assignments>> C :: 179.246 CA :: 53.994 CB :: 18.753 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.573 HA :: 3.973 HB1 :: 1.339 HB2 :: 1.339 HB3 :: 1.339 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.972 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 C 0.16 L 0.04 C Shift Assignments>> C :: 176.551 CA :: 46.842 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.258 HA2 :: 4.012 HA3 :: 3.905 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.632 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.W58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.14 I 0.13 C 0.13 K 0.12 E 0.11 Q 0.1 R 0.09 H 0.08 M 0.01 V 0.01 L 0.01 C Shift Assignments>> C :: 174.893 CA :: 59.302 CB :: 28.769 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.155 HA :: 4.546 HB2 :: 3.537 HB3 :: 3.325 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 :: 122.576 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K59 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.45 K 0.37 R 0.16 C Shift Assignments>> C :: 179.598 CA :: 60.564 CB :: 31.474 CD :: 29.153 CE :: 41.567 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 :: 7.441 HA :: 3.381 HB2 :: 1.167 HB3 :: 1.139 HD2 :: 0.756(S) HD3 :: 0.638(S) HE2 :: 2.029(S) HE3 :: 1.948(S) 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 :: 122.16 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.21 F 0.14 N 0.11 E 0.11 D 0.06 I 0.04 M 0.02 L 0.01 C Shift Assignments>> C :: 177.706 CA :: 56.063 CB :: 37.961 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 :: 7.791 HA :: 4.358 HB2 :: 2.826 HB3 :: 2.826 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.836 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 177.522 CA :: 62.348 CB :: 62.133 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.103 HA :: 4.223 HB2 :: 3.749 HB3 :: 3.226 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.402 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 176.333 CA :: 64.37 CB :: 36.606 CG1 :: 28.998 CG2 :: 16.898 CD1 :: 12.926 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 :: 8.259 HA :: 3.518 HB :: 2.359 HG12 :: 1.832 HG13 :: 1.444 HG21 :: 0.686 HG22 :: 0.686 HG23 :: 0.686 HD11 :: 1.026 HD12 :: 1.026 HD13 :: 1.026 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 :: 124.781 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 G 0.14 K 0.04 C Shift Assignments>> C :: 178.794 CA :: 60.106 CB :: 29.933 CG :: 27.958 CD :: 43.628 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 :: 7.838 HA :: 3.662 HB2 :: 1.925 HB3 :: 1.925 HG2 :: 1.866 HG3 :: 1.543 HD2 :: 3.248 HD3 :: 3.248 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 :: 118.629 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.H64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 E 0.14 C 0.14 R 0.13 H 0.1 Q 0.08 K 0.06 I 0.06 M 0.04 V 0.04 C Shift Assignments>> C :: 177.639 CA :: 58.89 CB :: 30.289 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 :: 8.415 HA :: 4.363 HB2 :: 3.204 HB3 :: 1.926 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 :: 117.618 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.N65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.19 C 0.15 K 0.11 L 0.11 D 0.09 I 0.05 R 0.01 N 0.01 C Shift Assignments>> C :: 176.735 CA :: 57.39 CB :: 40.591 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 :: 7.946 HA :: 4.26 HB2 :: 2.737 HB3 :: 2.259 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 :: 117.394 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.62 L 0.33 A 0.03 HN Overlap>> 1.K49 1.K49 C Shift Assignments>> C :: 176.819 CA :: 57.28 CB :: 40.459 CG :: 24.898 CD1 :: 25.273 CD2 :: 21.766 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 :: 7.843 HA :: 3.76 HB2 :: 1.073 HB3 :: 1.073 HG :: 0.913 HD11 :: -0.503(S) HD12 :: -0.503(S) HD13 :: -0.503(S) HD21 :: -0.441(S) HD22 :: -0.441(S) HD23 :: -0.441(S) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.738 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.659 CA :: 59.724 CB :: 63.779 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.136 HA :: 4.465 HB2 :: 4.02 HB3 :: 4.02 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 :: 109.489 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.28 G 0.07 R 0.01 A 0.01 C Shift Assignments>> CA :: 55.74 CB :: 43.074 CG :: 26.415 CD1 :: 23.569 CD2 :: 23.599 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 :: 7.454 HA :: 4.335 HB2 :: 1.688 HB3 :: 1.325 HG :: 1.431 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 HD21 :: 0.728 HD22 :: 0.728 HD23 :: 0.728 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 :: 120.914 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.H69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.14 E 0.14 R 0.14 W 0.13 Q 0.12 C 0.12 K 0.08 M 0.06 I 0.01 V 0.01 C Shift Assignments>> CA :: 56.845 CB :: 30.18 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>> HA :: 4.742 HB2 :: 3.297 HB3 :: 3.297 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) FLAG polypeptide(L) 1.S70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 176.869 CA :: 59.459 CB :: 62.703 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.347 HB2 :: 3.977 HB3 :: 3.977 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.R71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.36 K 0.18 G 0.04 C Shift Assignments>> C :: 175.58 CA :: 56.961 CB :: 30.798 CG :: 26.148 CD :: 43.058 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 :: 8.01 HA :: 4.108 HB2 :: 1.457 HB3 :: 1.013 HG2 :: 1.15 HG3 :: 1.023 HD2 :: 2.912 HD3 :: 2.826 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 :: 119.252 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.F72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 K 0.19 D 0.16 C 0.1 R 0.1 F 0.09 Y 0.07 N 0.02 C Shift Assignments>> C :: 174.693 CA :: 55.527 CB :: 41.822 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 :: 8.04 HA :: 5.75 HB2 :: 3.451 HB3 :: 3.301 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 :: 118.253 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.M73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 A 0.36 M 0.23 I 0.01 C Shift Assignments>> C :: 175.195 CA :: 54.284 CB :: 37.051 CG :: 31.992 CE :: 17.356 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 :: 9.257 HA :: 4.941 HB2 :: 1.933 HB3 :: 1.933 HG2 :: 2.387 HG3 :: 2.387 HE1 :: 2.105 HE2 :: 2.105 HE3 :: 2.105 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 :: 120.291 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.R74 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.48 C 0.33 K 0.09 G 0.08 C Shift Assignments>> CA :: 54.296 CB :: 30.959 CG :: 26.851 CD :: 43.266 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 :: 8.214 HA :: 4.243 HB2 :: 1.075 HB3 :: 1.075 HG2 :: 0.591(S) HG3 :: 0.34(S) HD2 :: 2.85 HD3 :: 2.781 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 :: 125.048 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.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 174.676 CA :: 60.995 CB :: 34.253 CG1 :: 21.245 CG2 :: 20.913 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 :: 9.023 HA :: 4.142 HB :: 1.908 HG11 :: 0.897 HG12 :: 0.897 HG13 :: 0.897 HG21 :: 0.86 HG22 :: 0.86 HG23 :: 0.86 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 :: 125.773 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q76 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.3 M 0.16 E 0.14 R 0.05 C Shift Assignments>> C :: 175.094 CA :: 55.697 CB :: 33.645 CG :: 29.767(S) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.465 HA :: 4.288 HB2 :: 2.231 HB3 :: 2.231 HG2 :: 1.925 HG3 :: 1.925 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 :: 124.03 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.2 C 0.15 Y 0.06 F 0.05 L 0.03 C Shift Assignments>> C :: 174.843 CA :: 52.574 CB :: 38.948 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 :: 8.493 HA :: 4.616 HB2 :: 2.617 HB3 :: 2.328 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 121.921 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 K 0.09 M 0.07 I 0.06 Q 0.05 C Shift Assignments>> C :: 176.919 CA :: 57.032 CB :: 29.938 CG :: 36.178 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 :: 8.677 HA :: 4.238 HB2 :: 2.094 HB3 :: 1.946 HG2 :: 2.26 HG3 :: 2.26 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.336 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 174.324 CA :: 45.129 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.524 HA2 :: 3.978 HA3 :: 3.978 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.456 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 175.63 CA :: 62.232 CB :: 69.299 CG2 :: 21.409 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 :: 8.134 HA :: 4.273 HB :: 4.223 HG21 :: 1.172 HG22 :: 1.172 HG23 :: 1.172 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.911 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.241 CA :: 45.582 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.572 HA2 :: 4.02 HA3 :: 3.852 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.257 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K82 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 176.484 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 :: 7.985 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 :: 119.46 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 HN Overlap>> 1.S84 1.S84 C Shift Assignments>> CA :: 58.066 CB :: 63.751 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.17 HA :: 4.426 HB2 :: 3.695 HB3 :: 3.633 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 :: 116.759 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S83 1.S83 C Shift Assignments>> C :: 173.186 CA :: 58.399 CB :: 63.968 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.211 HA :: 4.366 HB2 :: 3.424 HB3 :: 3.424 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 :: 116.759 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.W85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 K 0.16 C 0.16 R 0.11 H 0.09 W 0.09 E 0.07 Q 0.07 V 0.02 C Shift Assignments>> C :: 173.956 CA :: 56.368 CB :: 32.294 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.368 HA :: 4.676 HB2 :: 2.929 HB3 :: 2.929 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 120.706 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.W86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.14 H 0.13 W 0.13 E 0.13 C 0.13 Q 0.1 M 0.1 K 0.08 V 0.01 I 0.01 C Shift Assignments>> C :: 175.161 CA :: 56.751 CB :: 30.82 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 :: 9.138 HA :: 5.272 HB2 :: 2.999 HB3 :: 2.862 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 :: 121.959 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.I87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 I 0.42 G 0.05 A 0.02 C Shift Assignments>> C :: 175.864 CA :: 58.827 CB :: 42.58 CG1 :: 26.15 CG2 :: 17.935 CD1 :: 13.865 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 :: 8.948 HA :: 5.013 HB :: 2.21 HG12 :: 1.183 HG13 :: 1.183 HG21 :: 1.014 HG22 :: 1.014 HG23 :: 1.014 HD11 :: 0.832 HD12 :: 0.832 HD13 :: 0.832 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 :: 112.604 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.39 C Shift Assignments>> C :: 176.517 CA :: 60.043 CB :: 37.598 CG1 :: 28.181 CG2 :: 17.785 CD1 :: 13.581 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 :: 4.53 HB :: 1.843 HG12 :: 1.744 HG13 :: 1.439 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 HD11 :: 1.08 HD12 :: 1.08 HD13 :: 1.08 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 :: 121.089 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.17 D 0.16 Y 0.03 F 0.02 L 0.02 C Shift Assignments>> CA :: 50.61 CB :: 38.877 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 :: 8.641 HA :: 4.65 HB2 :: 2.95 HB3 :: 2.316 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 :: 126.523 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 176.902 CA :: 63.773 CB :: 32.203 CG :: 26.865 CD :: 51.186 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 :: 4.398 HB2 :: 2.296 HB3 :: 2.296 HG2 :: 2.007 HG3 :: 2.007 HD2 :: 4.089 HD3 :: 3.96 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.D91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.19 K 0.12 C 0.11 N 0.1 F 0.08 Y 0.06 R 0.03 C Shift Assignments>> C :: 176.869 CA :: 54.179 CB :: 41.146 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 :: 7.991 HA :: 4.635 HB2 :: 2.739 HB3 :: 2.581 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.605 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 174.793 CA :: 45.737 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.009 HA2 :: 3.897 HA3 :: 3.897 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.789 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 174.425 CA :: 45.795 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.299 HA2 :: 3.933 HA3 :: 3.933 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.517 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.17 M 0.03 HN Overlap>> 1.K97 1.K97 C Shift Assignments>> C :: 176.869 CA :: 56.368 CB :: 32.852 CG :: 24.786 CD :: 28.913 CE :: 41.876 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 :: 8.068 HA :: 4.333 HB2 :: 1.88 HB3 :: 1.781 HG2 :: 1.431 HG3 :: 1.431 HD2 :: 1.658 HD3 :: 1.658 HE2 :: 2.994 HE3 :: 2.994 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.442 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175 CA :: 58.422 CB :: 63.638 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.342 HA :: 4.421 HB2 :: 3.88 HB3 :: 3.88 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 :: 116.062 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.822 CA :: 45.312 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.353 HA2 :: 3.945 HA3 :: 3.945 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.71 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.41 R 0.09 HN Overlap>> 1.K94 1.K94 C Shift Assignments>> C :: 175.931 CA :: 55.561 CB :: 33.12 CG :: 24.514 CE :: 42.038 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 :: 8.088 HA :: 4.343 HB2 :: 1.825 HB3 :: 1.707 HG2 :: 0.768 HG3 :: 0.768 HE2 :: 2.972 HE3 :: 2.972 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.521 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> CA :: 50.378 CB :: 18.141 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.286 HA :: 4.569 HB1 :: 1.356 HB2 :: 1.356 HB3 :: 1.356 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.544 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.635 CA :: 62.7 CB :: 32.122 CG :: 27.376 CD :: 50.393 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 :: 4.414 HB2 :: 2.288 HB3 :: 1.883 HG2 :: 2.01 HG3 :: 2.01 HD2 :: 3.797 HD3 :: 3.641 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.R100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.14 H 0.14 C 0.13 W 0.12 M 0.11 E 0.11 Q 0.1 K 0.08 V 0.01 C Shift Assignments>> C :: 176.132 CA :: 55.856 CB :: 30.884 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 :: 8.424 HA :: 4.32 HB2 :: 1.858 HB3 :: 1.775 HG2 :: 1.658 HG3 :: 1.658 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 :: 121.613 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.R101 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 175.864 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 :: 8.424 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 :: 122.991 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.R102 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 174.776 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 :: 8.461 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 :: 123.688 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.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.29 C 0.04 L 0.04 C Shift Assignments>> CA :: 53.655 CB :: 20.165 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.011 HA :: 4.107 HB1 :: 1.332 HB2 :: 1.332 HB3 :: 1.332 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.176 Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 92 #Clerical: 0 #Suspicious: 10 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 95 #Suspicious: 4 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 102 #Suspicious: 1 C Shift Results: #Consistent: 370 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 H Shift Results: #Consistent: 572 #Duplicate: 0 #Unknown: 0 #Suspicious: 20 #Anomalous: 1 N Shift Results: #Consistent: 93 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N7 HB3 = 1.646(S), Expected = 2.78, Std = 0.3400, ChiSquare = 8.5209e-04 1.A21 HA = 1.891(A), Expected = 4.26, Std = 0.4200, ChiSquare = 1.6958e-08 1.A21 HB1 = 0.519(S), Expected = 1.38, Std = 0.2500, ChiSquare = 5.7318e-04 1.A21 HB2 = 0.519(S), Expected = 1.38, Std = 0.2500, ChiSquare = 5.7318e-04 1.A21 HB3 = 0.519(S), Expected = 1.38, Std = 0.2500, ChiSquare = 5.7318e-04 1.R29 HG3 = 0.676(S), Expected = 1.58, Std = 0.2700, ChiSquare = 8.1354e-04 1.R29 HD2 = 2.11(S), Expected = 3.13, Std = 0.2300, ChiSquare = 9.2165e-06 1.R29 HD3 = 2.11(S), Expected = 3.13, Std = 0.2200, ChiSquare = 3.5459e-06 1.L30 Typing: Suspicious 1.L30 CB = 49.527(S), Expected = 42.37, Std = 1.8600, ChiSquare = 1.1916e-04 1.Q34 Typing: Suspicious 1.E37 Typing: Suspicious 1.E37 CB = 36.577(S), Expected = 30.07, Std = 1.8400, ChiSquare = 4.0560e-04 1.E37 CG = 29.695(S), Expected = 36.01, Std = 1.5100, ChiSquare = 2.8880e-05 1.E37 SRO Rule Break>> CG > CB : 0.99165623696287 1.C42 HB3 = 1.01(S), Expected = 2.98, Std = 0.4500, ChiSquare = 1.1990e-05 1.K59 HD2 = 0.756(S), Expected = 1.61, Std = 0.2500, ChiSquare = 6.3548e-04 1.K59 HD3 = 0.638(S), Expected = 1.61, Std = 0.2500, ChiSquare = 1.0107e-04 1.K59 HE2 = 2.029(S), Expected = 2.93, Std = 0.2000, ChiSquare = 6.6373e-06 1.K59 HE3 = 1.948(S), Expected = 2.93, Std = 0.2000, ChiSquare = 9.1076e-07 1.L66 HD11 = -0.503(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4193e-06 1.L66 HD12 = -0.503(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4193e-06 1.L66 HD13 = -0.503(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.4193e-06 1.L66 HD21 = -0.441(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7925e-05 1.L66 HD22 = -0.441(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7925e-05 1.L66 HD23 = -0.441(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7925e-05 1.R74 HG2 = 0.591(S), Expected = 1.58, Std = 0.2700, ChiSquare = 2.4931e-04 1.R74 HG3 = 0.34(S), Expected = 1.58, Std = 0.2700, ChiSquare = 4.3777e-06 1.Q76 Typing: Suspicious 1.Q76 CG = 29.767(S), Expected = 33.72, Std = 1.1000, ChiSquare = 3.2609e-04