Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.19 Q 0.17 R 0.15 E 0.15 C 0.14 K 0.14 I 0.01 L 0.01 C Shift Assignments>> CA :: 55.808 CB :: 29.749 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>> HA :: 4.221 HB2 :: 2.216 HB3 :: 2.216 HG2 :: 2.538 HG3 :: 2.538 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) FLAG polypeptide(L) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 56.699 CB :: 63.978 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.707 HA :: 4.638 HB2 :: 3.98 HB3 :: 3.98 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.975 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.5 P 0.37 C 0.07 I 0.02 C Shift Assignments>> CA :: 64.301 CB :: 32.998 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 :: 4.533 HB2 :: 2.076 HB3 :: 2.076 HG2 :: 2.412 HG3 :: 2.412 HD2 :: 3.971 HD3 :: 3.971 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.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 C 0.24 Q 0.19 R 0.1 H 0.08 E 0.06 V 0.04 HN Overlap>> 1.N45 1.N45 C Shift Assignments>> CA :: 56.918 CB :: 33.01 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 :: 8.117 HA :: 4.314 HB2 :: 1.861 HB3 :: 1.861 HG2 :: 1.525 HG3 :: 1.525 HD2 :: 1.832 HD3 :: 1.832 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 :: 118.277 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E5 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.25 C 0.23 F 0.21 D 0.09 N 0.08 I 0.05 L 0.04 C Shift Assignments>> CA :: 56.505 CB :: 38.736(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>> HA :: 4.302 HB2 :: 2.066 HB3 :: 1.988 HG2 :: 2.37 HG3 :: 2.37 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) FLAG polypeptide(L) 1.H6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.2 Q 0.18 K 0.15 C 0.15 R 0.14 E 0.12 L 0.02 I 0.01 C Shift Assignments>> CA :: 55 CB :: 29.504 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 :: 8.075 HA :: 4.352 HB2 :: 3.293 HB3 :: 3.293 HD2 :: 7.449 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 :: 117.435 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.23 C 0.14 Y 0.04 L 0.04 F 0.04 HN Overlap>> 1.A24 1.Q17 1.A24 1.Q17 C Shift Assignments>> CA :: 51.877 CB :: 39.384 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 :: 8.249 HA :: 4.796 HB2 :: 3.009 HB3 :: 2.771 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 :: 120.163 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.44 P 0.42 C 0.08 I 0.03 C Shift Assignments>> CA :: 63.863 CB :: 32.512 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 :: 4.458 HB2 :: 2.253 HB3 :: 2.253 HG2 :: 1.717 HG3 :: 1.717 HD2 :: 3.89 HD3 :: 3.746 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.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.26 C 0.2 I 0.13 D 0.03 L 0.03 E 0.02 N 0.01 C Shift Assignments>> CA :: 58.261 CB :: 39.19 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 :: 7.959 HA :: 4.783 HB2 :: 3.365 HB3 :: 3.228 HD1 :: 7.435 HD2 :: 7.435 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 :: 118.64 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 62.056 CB :: 70.112 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 :: 7.897 HA :: 4.44 HB :: 4.261 HG21 :: 1.182 HG22 :: 1.182 HG23 :: 1.182 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 :: 112.714 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y11 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 58.365 CB :: 70.116(A) 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 :: 7.615 HA :: 4.471 HB2 :: 2.918 HB3 :: 2.918 HD1 :: 7.013 HD2 :: 7.013 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 :: 122.022 Ave N Shift Values>> N :: 120.79(4.69) SRO Rule Breaks>> (CA > CB : 0.9986) FLAG polypeptide(L) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 D 0.24 C 0.14 Y 0.07 F 0.06 L 0.05 C Shift Assignments>> CA :: 53.013 CB :: 39.384 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 :: 7.954 HA :: 4.8 HB2 :: 2.841 HB3 :: 2.683 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.56 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.26 I 0.21 C 0.18 L 0.02 D 0.01 K 0.01 E 0.01 C Shift Assignments>> CA :: 59.555 CB :: 39.589 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 :: 7.949 HA :: 4.435 HB2 :: 3.117 HB3 :: 3.117 HD1 :: 7.178 HD2 :: 7.178 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 :: 121.914 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.17 Q 0.16 E 0.14 H 0.14 C 0.13 R 0.11 I 0.06 L 0.03 C Shift Assignments>> CA :: 57.621 CB :: 28.821 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 :: 8.173 HA :: 4.222 HB2 :: 2.155 HB3 :: 2.155 HG2 :: 2.369 HG3 :: 2.369 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.118 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.326 CB :: 64.123 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.888 HA :: 4.485 HB2 :: 3.985 HB3 :: 3.985 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 :: 114.275 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 R 0.26 K 0.11 C 0.11 D 0.08 F 0.06 Y 0.04 G 0.03 C Shift Assignments>> CA :: 55.849 CB :: 43.036 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 :: 7.791 HA :: 4.43 HB2 :: 1.892 HB3 :: 1.892 HG :: 1.672 HD11 :: 1.023 HD12 :: 1.023 HD13 :: 1.023 HD21 :: 1.023 HD22 :: 1.023 HD23 :: 1.023 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.606 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 H 0.17 K 0.16 E 0.15 C 0.13 R 0.13 I 0.02 L 0.02 HN Overlap>> 1.A24 1.A24 1.D7 1.D7 C Shift Assignments>> CA :: 56.5 CB :: 29.338 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 :: 8.281 HA :: 4.426 HB2 :: 2.211 HB3 :: 2.211 HG2 :: 2.456 HG3 :: 2.456 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 :: 120.232 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 F 0.17 Y 0.16 C 0.16 C Shift Assignments>> CA :: 61.932 CB :: 38.997 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 :: 7.807 HA :: 4.238 HB :: 2.009 HG12 :: 1.645 HG13 :: 1.308 HG21 :: 1.034 HG22 :: 1.034 HG23 :: 1.034 HD11 :: 1.007 HD12 :: 1.007 HD13 :: 1.007 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 :: 118.727 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> CA :: 46.338 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.106 HA2 :: 4.054 HA3 :: 4.054 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.552 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 C 0.26 P 0.08 A 0.05 L 0.02 N 0.02 C Shift Assignments>> CA :: 47.746 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.305 HA2 :: 3.877 HA3 :: 3.877 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.332 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 F 0.17 C 0.13 L 0.13 Y 0.12 R 0.11 D 0.04 I 0.03 HN Overlap>> 1.R41 1.R41 1.L67 1.L67 C Shift Assignments>> CA :: 58.14 CB :: 41.812 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 :: 8.046 HA :: 4.172 HB2 :: 1.998 HB3 :: 1.998 HG :: 1.654 HD11 :: 1 HD12 :: 1 HD13 :: 1 HD21 :: 1 HD22 :: 1 HD23 :: 1 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 :: 119.906 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V22 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 66.872 CB :: 67.29(A) 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 :: 7.716 HA :: 3.691 HB :: 2.34 HG11 :: 1.178 HG12 :: 1.178 HG13 :: 1.178 HG21 :: 1.024 HG22 :: 1.024 HG23 :: 1.024 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.489 Ave N Shift Values>> N :: 121.02(4.96) SRO Rule Breaks>> (CA > CB : 0.9997) FLAG polypeptide(L) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.76 C 0.1 F 0.07 Y 0.04 C Shift Assignments>> CA :: 65.219 CB :: 39.538 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.707 HA :: 3.679 HB :: 2.056 HG12 :: 1.802 HG21 :: 0.941 HG22 :: 0.941 HG23 :: 0.941 HD11 :: 0.955 HD12 :: 0.955 HD13 :: 0.955 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.9 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 I 0.15 C 0.09 V 0.02 HN Overlap>> 1.Q17 1.D7 1.Q17 1.D7 C Shift Assignments>> CA :: 55.723 CB :: 18.223 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.248 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.166 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 C 0.27 P 0.12 A 0.06 N 0.02 L 0.02 C Shift Assignments>> CA :: 47.86 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.482 HA2 :: 3.781 HA3 :: 3.692 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.943 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 C 0.1 F 0.03 Y 0.03 V 0.02 C Shift Assignments>> CA :: 65.719 CB :: 38.043 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 :: 8.401 HA :: 3.715 HB :: 2.058 HG21 :: 0.899 HG22 :: 0.899 HG23 :: 0.899 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.944 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.19 C 0.14 Y 0.14 L 0.11 R 0.1 I 0.05 D 0.03 C Shift Assignments>> CA :: 58.586 CB :: 41.728 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 :: 8.303 HA :: 4.011 HB2 :: 2.015 HB3 :: 2.015 HG :: 1.463 HD11 :: 0.863 HD12 :: 0.863 HD13 :: 0.863 HD21 :: 0.863 HD22 :: 0.863 HD23 :: 0.863 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.806 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 F 0.22 Y 0.18 C 0.16 C Shift Assignments>> CA :: 61.596 CB :: 39.69 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 :: 8.568 HA :: 4.238 HB2 :: 3.293 HB3 :: 3.293 HD1 :: 7.122 HD2 :: 7.122 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 :: 118.499 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.13 V 0.06 Y 0.03 F 0.03 C Shift Assignments>> CA :: 65.048 CB :: 37.293 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 :: 8.247 HA :: 3.607 HB :: 2.117 HG12 :: 1.293 HG13 :: 1.293 HG21 :: 0.892 HG22 :: 0.892 HG23 :: 0.892 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.892 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.17 R 0.14 C 0.14 Y 0.12 L 0.11 I 0.04 D 0.03 C Shift Assignments>> CA :: 58.624 CB :: 42.011 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 :: 8.624 HA :: 4.012 HB2 :: 1.934 HB3 :: 1.934 HG :: 1.555 HD11 :: 0.863 HD12 :: 0.863 HD13 :: 0.863 HD21 :: 0.863 HD22 :: 0.863 HD23 :: 0.863 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 :: 119.146 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.35 C 0.26 P 0.22 A 0.08 N 0.03 L 0.01 D 0.01 C Shift Assignments>> CA :: 48.068 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.754 HA2 :: 3.643 HA3 :: 3.643 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.1 F 0.06 Y 0.04 HN Overlap>> 1.V35 1.V35 C Shift Assignments>> CA :: 65.126 CB :: 39.126 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 :: 8.303 HA :: 3.622 HB :: 2.035 HG12 :: 1.503 HG13 :: 1.503 HG21 :: 0.831 HG22 :: 0.831 HG23 :: 0.831 HD11 :: 0.566 HD12 :: 0.566 HD13 :: 0.566 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.84 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 C 0.17 I 0.11 K 0.07 L 0.06 D 0.03 C Shift Assignments>> CA :: 58.672 CB :: 40.359 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 :: 8.388 HA :: 4.042 HB2 :: 2.057 HB3 :: 2.057 HG :: 1.475 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 HD21 :: 0.876 HD22 :: 0.876 HD23 :: 0.876 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 :: 119.523 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.11 V 0.05 F 0.02 Y 0.02 C Shift Assignments>> CA :: 66.12 CB :: 37.627 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 :: 8.703 HA :: 3.685 HB :: 2.153 HG21 :: 0.932 HG22 :: 0.932 HG23 :: 0.932 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.906 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.75 P 0.12 I 0.08 C 0.04 HN Overlap>> 1.I32 1.I32 C Shift Assignments>> CA :: 67.546 CB :: 31.619 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 :: 8.359 HA :: 3.69 HB :: 2.311 HG11 :: 1.181 HG12 :: 1.181 HG13 :: 1.181 HG21 :: 1.04 HG22 :: 1.04 HG23 :: 1.04 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 :: 120.794 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.17 R 0.14 C 0.14 Y 0.12 L 0.11 I 0.04 D 0.03 C Shift Assignments>> CA :: 58.589 CB :: 42.017 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 :: 9.002 HA :: 4.095 HB2 :: 2.011 HB3 :: 2.011 HG :: 1.595 HD11 :: 0.926 HD12 :: 0.926 HD13 :: 0.926 HD21 :: 0.926 HD22 :: 0.926 HD23 :: 0.926 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 :: 119.433 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 62.896 CB :: 63.973 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.585 HA :: 4.632 HB2 :: 4.065 HB3 :: 4.065 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 :: 115.4 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 E 0.17 R 0.16 H 0.11 V 0.09 Q 0.08 K 0.07 I 0.07 HN Overlap>> 1.R49 1.R49 C Shift Assignments>> CA :: 59.259 CB :: 30.751 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 :: 8.18 HA :: 4.218 HB2 :: 2.079 HB3 :: 2.079 HG2 :: 1.834 HG3 :: 1.834 HD2 :: 3.242 HD3 :: 3.242 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 :: 121.516 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.R39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 R 0.18 C 0.17 H 0.15 Q 0.12 K 0.08 I 0.04 V 0.04 C Shift Assignments>> CA :: 58.095 CB :: 30.581 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 :: 8.362 HA :: 4.373 HB2 :: 2.09 HB3 :: 2.09 HG2 :: 1.877 HG3 :: 1.877 HD2 :: 3.247 HD3 :: 3.247 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.803 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.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 P 0.17 C 0.14 R 0.06 K 0.04 E 0.04 Q 0.03 H 0.03 V 0.02 C Shift Assignments>> CA :: 61.514 CB :: 28.091 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.423 HA :: 4.447 HB2 :: 3.083 HB3 :: 3.083 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 116.351 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.R41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 C 0.17 R 0.16 H 0.13 Q 0.11 K 0.08 I 0.07 V 0.05 HN Overlap>> 1.L21 1.L21 C Shift Assignments>> CA :: 58.876 CB :: 30.227 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 :: 8.095 HA :: 4.204 HB2 :: 2.078 HB3 :: 2.078 HG2 :: 1.856 HG3 :: 1.856 HD2 :: 3.325 HD3 :: 3.325 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 :: 119.841 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: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 C 0.15 R 0.13 P 0.09 K 0.06 Q 0.05 E 0.05 H 0.04 L 0.03 C Shift Assignments>> CA :: 60.508 CB :: 27.409 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.061 HA :: 4.435 HB2 :: 3.067 HB3 :: 3.067 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 116.22 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 K 0.23 Q 0.17 R 0.1 H 0.08 E 0.07 V 0.06 HN Overlap>> 1.R65 1.R65 C Shift Assignments>> CA :: 57.48 CB :: 32.888 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 :: 7.936 HA :: 4.244 HB2 :: 1.792 HB3 :: 1.792 HG2 :: 1.387 HG3 :: 1.387 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 :: 120.337 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.27 C 0.19 I 0.14 L 0.03 D 0.03 E 0.01 K 0.01 C Shift Assignments>> CA :: 58.606 CB :: 39.452 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 :: 7.966 HA :: 4.664 HB2 :: 3.346 HB3 :: 3.113 HD1 :: 7.369 HD2 :: 7.369 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 :: 118.202 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.31 D 0.23 C 0.15 Y 0.1 F 0.09 L 0.06 HN Overlap>> 1.K4 1.K4 C Shift Assignments>> CA :: 53.951 CB :: 39.301 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 :: 8.147 HA :: 4.771 HB2 :: 2.923 HB3 :: 2.923 HD21 :: 7.548 HD22 :: 6.871 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 :: 118.296 ND2 :: 111.821 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Q46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.16 K 0.16 E 0.15 C 0.13 R 0.13 I 0.03 L 0.01 HN Overlap>> 1.Q47 1.Q47 C Shift Assignments>> CA :: 56.832 CB :: 29.314 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 :: 8.209 HA :: 4.344 HB2 :: 2.254 HB3 :: 2.128 HG2 :: 2.472 HG3 :: 2.472 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.469 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.16 K 0.16 E 0.15 C 0.13 R 0.13 I 0.03 L 0.01 HN Overlap>> 1.Q46 1.Q46 C Shift Assignments>> CA :: 56.832 CB :: 29.314 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 :: 8.221 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.452 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.17 E 0.16 K 0.15 R 0.14 C 0.13 I 0.02 L 0.01 C Shift Assignments>> CA :: 56.6 CB :: 29.578 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 :: 8.058 HA :: 4.394 HB2 :: 2.18 HB3 :: 2.078 HG2 :: 2.431 HG3 :: 2.431 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.642 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.19 H 0.18 C 0.17 E 0.16 Q 0.13 K 0.11 V 0.01 I 0.01 HN Overlap>> 1.R38 1.R38 C Shift Assignments>> CA :: 56.569 CB :: 30.919 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 :: 8.255 HA :: 4.475 HB2 :: 1.974 HB3 :: 1.905 HG2 :: 1.732 HG3 :: 1.732 HD2 :: 3.285 HD3 :: 3.285 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 :: 121.599 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.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 62.13 CB :: 70.38 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 :: 8.113 HA :: 4.438 HB :: 4.355 HG21 :: 1.287 HG22 :: 1.287 HG23 :: 1.287 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 :: 113.66 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.374 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.296 HA2 :: 4.06 HA3 :: 4.06 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.876 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.21 Q 0.18 C 0.17 K 0.15 R 0.13 E 0.1 L 0.03 C Shift Assignments>> CA :: 54.072 CB :: 29.347 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 :: 8.153 HA :: 4.729 HB2 :: 1.973 HB3 :: 1.973 HG2 :: 2.463 HG3 :: 2.185 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 :: 120.834 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.43 V 0.42 C 0.08 I 0.04 C Shift Assignments>> CA :: 63.749 CB :: 32.309 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 :: 4.495 HB2 :: 2.353 HB3 :: 2.353 HG2 :: 2.037 HG3 :: 2.037 HD2 :: 3.814 HD3 :: 3.814 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.D54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 N 0.17 L 0.13 C 0.12 F 0.09 Y 0.09 K 0.05 C Shift Assignments>> CA :: 54.21 CB :: 40.375 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 :: 8.402 HA :: 4.677 HB2 :: 2.826 HB3 :: 2.826 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 :: 119.287 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.17 K 0.15 E 0.15 R 0.14 C 0.13 I 0.02 L 0.01 C Shift Assignments>> CA :: 56.397 CB :: 29.461 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 :: 8.249 HA :: 4.65 HB2 :: 2.182 HB3 :: 2.059 HG2 :: 2.443 HG3 :: 2.443 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 :: 120.671 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.17 K 0.15 E 0.15 R 0.14 C 0.13 I 0.02 L 0.01 C Shift Assignments>> CA :: 56.414 CB :: 29.461 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 :: 8.257 HA :: 4.396 HB2 :: 2.182 HB3 :: 2.064 HG2 :: 2.439 HG3 :: 2.439 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.852 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 Q 0.16 R 0.16 E 0.16 C 0.14 K 0.12 I 0.01 C Shift Assignments>> CA :: 56.35 CB :: 29.959 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.311 HA :: 4.453 HB2 :: 2.18 HB3 :: 2.069 HG2 :: 2.477 HG3 :: 2.477 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.046 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.06 R 0.01 C Shift Assignments>> CA :: 45.841 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.407 HA2 :: 4.19 HA3 :: 4.19 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.873 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 63.622 CB :: 70.393 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 :: 8.141 HA :: 4.348 HB :: 4.355 HG21 :: 1.243 HG22 :: 1.243 HG23 :: 1.243 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.486 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 F 0.19 Y 0.19 C 0.17 E 0.01 C Shift Assignments>> CA :: 61.359 CB :: 38.96 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 :: 8.651 HA :: 4.439 HB2 :: 3.301 HB3 :: 3.301 HD1 :: 7.307 HD2 :: 7.307 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.173 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 E 0.17 R 0.14 H 0.11 I 0.11 Q 0.09 K 0.08 V 0.06 C Shift Assignments>> CA :: 59.472 CB :: 30.162 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 :: 8.247 HA :: 3.932 HB2 :: 1.936 HB3 :: 1.936 HG2 :: 1.742 HG3 :: 1.742 HD2 :: 3.303 HD3 :: 3.303 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 :: 118.197 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.S62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.112 CB :: 63.426 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.098 HA :: 4.313 HB2 :: 4.025 HB3 :: 4.025 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.309 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 61.816 CB :: 64.359 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.05 HA :: 4.361 HB2 :: 4.068 HB3 :: 3.919 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 :: 118.744 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.16 Y 0.07 F 0.06 V 0.03 E 0.01 C Shift Assignments>> CA :: 63.557 CB :: 37.482 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 :: 7.813 HA :: 3.936 HB :: 1.964 HG12 :: 1.501 HG13 :: 1.216 HG21 :: 0.935 HG22 :: 0.935 HG23 :: 0.935 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.616 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 C 0.17 R 0.16 H 0.13 Q 0.12 K 0.1 I 0.07 V 0.03 HN Overlap>> 1.K43 1.K43 C Shift Assignments>> CA :: 58.617 CB :: 30.088 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 :: 7.863 HA :: 4.207 HB2 :: 2.014 HB3 :: 2.014 HG2 :: 1.743 HG3 :: 1.743 HD2 :: 3.304 HD3 :: 3.304 HE :: 7.28 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 :: 120.278 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.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 C 0.18 R 0.17 H 0.14 Q 0.11 K 0.08 V 0.05 I 0.05 C Shift Assignments>> CA :: 58.512 CB :: 30.618 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 :: 7.934 HA :: 4.251 HB2 :: 2.043 HB3 :: 2.043 HG2 :: 1.833 HG3 :: 1.833 HD2 :: 3.309 HD3 :: 3.309 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 :: 119.07 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.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.2 K 0.19 R 0.19 C 0.11 F 0.1 Y 0.07 D 0.07 I 0.01 HN Overlap>> 1.L21 1.L21 C Shift Assignments>> CA :: 57.012 CB :: 42.398 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 :: 8.014 HA :: 4.259 HB2 :: 1.932 HB3 :: 1.932 HG :: 1.73 HD11 :: 0.995 HD12 :: 0.995 HD13 :: 0.995 HD21 :: 0.995 HD22 :: 0.995 HD23 :: 0.995 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 :: 119.999 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.421 CB :: 63.997 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.091 HA :: 4.352 HB2 :: 4.04 HB3 :: 4.04 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.037 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 63.075 CB :: 69.994 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 :: 7.765 HB :: 4.45 HG21 :: 1.366 HG22 :: 1.366 HG23 :: 1.366 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 :: 113.132 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.19 E 0.17 H 0.17 C 0.17 Q 0.13 K 0.1 V 0.02 I 0.02 C Shift Assignments>> CA :: 57.068 CB :: 30.778 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 :: 7.915 HA :: 4.402 HB2 :: 2.095 HB3 :: 1.953 HG2 :: 1.815 HG3 :: 1.815 HD2 :: 3.304 HD3 :: 3.304 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 :: 121.113 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.R71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.19 C 0.18 H 0.17 E 0.15 K 0.13 Q 0.12 V 0.02 I 0.01 C Shift Assignments>> CA :: 56.407 CB :: 31.156 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 :: 7.891 HA :: 4.421 HB2 :: 2.067 HB3 :: 1.874 HG2 :: 1.8 HG3 :: 1.8 HD2 :: 3.305 HD3 :: 3.305 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 :: 118.899 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.R72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.18 E 0.15 K 0.15 H 0.15 Q 0.09 V 0.03 I 0.01 C Shift Assignments>> CA :: 57.289 CB :: 31.414 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 :: 7.804 HD2 :: 3.281 HD3 :: 3.281 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 124.828 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) ########################################################################### Overall Results: #Consistent: 69 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 69 #Suspicious: 1 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 70 #Suspicious: 2 C Shift Results: #Consistent: 135 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 H Shift Results: #Consistent: 464 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 68 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E5 Typing: Suspicious 1.E5 CB = 38.736(S), Expected = 30.07, Std = 1.8400, ChiSquare = 2.4798e-06 1.Y11 Typing: Mistyped 1.Y11 CB = 70.116(A), Expected = 39.16, Std = 2.2300, ChiSquare = 8.1879e-44 1.Y11 SRO Rule Break>> CA > CB : 0.998620689655172 1.V22 Typing: Mistyped 1.V22 CB = 67.29(A), Expected = 32.66, Std = 1.9100, ChiSquare = 1.8179e-73 1.V22 SRO Rule Break>> CA > CB : 0.999680511182109