Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.A2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.28 N 0.24 D 0.14 L 0.06 M 0.05 H 0.04 R 0.03 Q 0.02 K 0.02 W 0.02 Y 0.01 F 0.01 E 0.01 C Shift Assignments>> CA :: 53.014 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 :: 8.439 HA :: 4.006 HB2 :: 1.047 HG2 :: 1.256 HG3 :: 1.174 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) FLAG polypeptide(L) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 R 0.31 K 0.11 D 0.08 F 0.06 Y 0.04 G 0.03 I 0.01 C Shift Assignments>> CA :: 42.813 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.34 HA2 :: 4.0605 HA3 :: 3.795 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.646 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 56.025 CB :: 60.918 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.233 HA :: 3.956 HB2 :: 3.909 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.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.54 K 0.37 M 0.04 Q 0.01 C Shift Assignments>> CA :: 54.294 CB :: 25.937 CG :: 30.937 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 :: 8.338 HA :: 4.0865 HB2 :: 1.88 HG2 :: 2.1475 HE21 :: 7.377 HE22 :: 6.747 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) FLAG polypeptide(L) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.57 K 0.35 M 0.04 Q 0.02 C Shift Assignments>> CA :: 54.971 CB :: 26.139 CG :: 30.937 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 :: 8.10175 HA :: 4.022375 HB2 :: 1.895 HG2 :: 2.204 HG3 :: 2.1715 HE21 :: 7.4725 HE22 :: 6.745 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 :: 121.077 NE2 :: 112.782 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 C Shift Assignments>> CA :: 60.313 CB :: 35.549 CG1 :: 26.562 CG2 :: 14.686 CD1 :: 10.311 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 :: 7.931 HA :: 3.70675 HB :: 1.6485 HG12 :: 1.4005 HG13 :: 0.8775 HG21 :: 0.73375 HG22 :: 0.73375 HG23 :: 0.73375 HD11 :: 0.6375 HD12 :: 0.6375 HD13 :: 0.6375 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 :: 121.658 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.24 C Shift Assignments>> CA :: 51.5355 CB :: 16.9815 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.0665 HA :: 4.153875 HB1 :: 1.27525 HB2 :: 1.27525 HB3 :: 1.27525 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.451 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 S 0.08 C Shift Assignments>> CA :: 60.938 CB :: 67.814 CG2 :: 19.062 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 :: 8.3405 HA :: 4.08 HB :: 4.25175 HG21 :: 1.158125 HG22 :: 1.158125 HG23 :: 1.158125 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 :: 113.598 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.61 A 0.37 C Shift Assignments>> CA :: 52.638 CB :: 15.450 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.16875 HA :: 3.9785 HB1 :: 1.3905 HB2 :: 1.3905 HB3 :: 1.3905 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.K12 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.25 I 0.24 A 0.21 M 0.2 K 0.08 C Shift Assignments>> CA :: 57.832 CB :: 29.978 CG :: 22.187 CE :: 39.062 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 :: 8.7415 HA :: 3.43325 HB2 :: 1.80025 HB3 :: 1.732 HG2 :: 1.20675 HG3 :: 1.02075 HD2 :: 0.772(S) HE2 :: 2.7765 HE3 :: 2.724 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.423 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 Y 0.2 F 0.13 D 0.11 E 0.11 M 0.03 L 0.02 I 0.02 C Shift Assignments>> CA :: 54.896 CB :: 37.9035 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 :: 7.6885 HA :: 4.026 HB2 :: 2.57575 HB3 :: 2.214375 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 :: 119.535 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.11 H 0.1 K 0.1 R 0.09 M 0.09 E 0.07 L 0.07 W 0.07 Y 0.06 F 0.06 S 0.03 D 0.03 N 0.01 A 0.01 C Shift Assignments>> CA :: 56.563 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 :: 7.8055 HA :: 3.803 HB2 :: 1.67175 HG2 :: 1.29875 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.395 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Y15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.38 F 0.36 H 0.15 W 0.1 C Shift Assignments>> CA :: 58.284 CB :: 35.361 CD2 :: 129.400 CE2 :: 115.378 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 :: 7.8675 HA :: 4.0385 HB2 :: 2.842 HB3 :: 2.44175 HD1 :: 6.44575 HD2 :: 6.44575 HE1 :: 6.792 HE2 :: 6.792 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 :: 120.763 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 E 0.27 K 0.11 Q 0.02 M 0.01 C Shift Assignments>> CA :: 58.622 CB :: 26.562 CG :: 36.562 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 :: 8.575 HA :: 3.1775 HB2 :: 1.912 HB3 :: 1.733 HG2 :: 2.3305 HG3 :: 1.74475 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 :: 119.244 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.W17 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.84 H 0.08 A 0.06 C Shift Assignments>> CA :: 57.229 CB :: 25.612 CD1 :: 123.668 CE3 :: 117.681 CZ2 :: 111.027(A) CZ3 :: 118.807 CH2 :: 121.519 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 :: 8.08175 HA :: 4.12375 HB2 :: 3.2835 HB3 :: 3.12275 HD1 :: 7.03225 HE1 :: 9.922 HE3 :: 7.459 HZ2 :: 7.2165 HZ3 :: 6.877 HH2 :: 6.96675 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 :: 120.589 NE1 :: 129.314 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 L 0.11 V 0.01 C Shift Assignments>> CA :: 55.837 CB :: 38.786 CG :: 25.937 CD1 :: 20.937 CD2 :: 20.937 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 :: 7.6185 HA :: 3.55325 HB2 :: 2.09525 HB3 :: 1.35275 HG :: 1.07825 HD11 :: 1.055 HD12 :: 1.055 HD13 :: 1.055 HD21 :: 0.787 HD22 :: 0.787 HD23 :: 0.787 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 :: 122.925 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 I 0.02 C Shift Assignments>> CA :: 64.268 CB :: 28.849 CG1 :: 20.937 CG2 :: 19.062 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 :: 8.06925 HA :: 3.05975 HB :: 1.46125 HG11 :: 0.3265 HG12 :: 0.3265 HG13 :: 0.3265 HG21 :: 0.5755 HG22 :: 0.5755 HG23 :: 0.5755 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.738 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.063 CB :: 60.354 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.3795 HA :: 3.56875 HB2 :: 3.642 HB3 :: 3.5025 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 :: 111.215 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 K 0.43 R 0.01 C Shift Assignments>> CA :: 55.197 CB :: 28.021 CG :: 24.687 CD :: 40.313 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 :: 7.2905 HA :: 3.85975 HB2 :: 1.46325 HB3 :: 1.4325 HG2 :: 1.10425 HG3 :: 1.056 HD2 :: 2.54625 HD3 :: 2.4315 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 :: 119.898 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.I22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 A 0.01 C Shift Assignments>> CA :: 59.337 CB :: 36.562 CG1 :: 25.312 CG2 :: 15.312 CD1 :: 9.686 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 :: 7.695 HA :: 3.9 HB :: 1.6585 HG12 :: 1.211 HG13 :: 1.137 HG21 :: 0.6785 HG22 :: 0.6785 HG23 :: 0.6785 HD11 :: 0.47425 HD12 :: 0.47425 HD13 :: 0.47425 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 :: 116.745 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 I 0.01 C Shift Assignments>> CA :: 60.956 CB :: 28.307 CG1 :: 20.937 CG2 :: 19.687 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 :: 7.969 HA :: 3.88725 HB :: 2.09675 HG11 :: 1.09125 HG12 :: 1.09125 HG13 :: 1.09125 HG21 :: 0.806125 HG22 :: 0.806125 HG23 :: 0.806125 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.152 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K24 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 M 0.04 C Shift Assignments>> CA :: 52.838 CB :: 30.937 CG :: 21.562 CD :: 25.312 CE :: 39.062 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.0065 HA :: 4.285125 HB2 :: 1.7085 HB3 :: 1.5415 HG2 :: 1.25125 HG3 :: 1.1465 HD2 :: 1.4295 HE2 :: 2.794 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 :: 127.138 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.75 D 0.15 Y 0.03 F 0.02 L 0.01 G 0.01 C Shift Assignments>> CA :: 49.688 CB :: 38.574 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 :: 7.9355 HA :: 4.72675 HB2 :: 2.678875 HB3 :: 2.514375 HD21 :: 7.529 HD22 :: 6.735 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.900 ND2 :: 114.534 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.H26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.74 W 0.25 C Shift Assignments>> CA :: 54.7545 CB :: 27.8325 CD2 :: 116.043 CE1 :: 135.030 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 :: 8.03525 HA :: 4.096125 HB2 :: 3.06675 HB3 :: 2.5905 HD1 :: 6.6845 HD2 :: 6.693 HE1 :: 7.4695 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 :: 117.740 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.N27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 P 0.21 M 0.12 E 0.03 Y 0.03 K 0.02 Q 0.01 D 0.01 F 0.01 C Shift Assignments>> CA :: 50.304 CB :: 35.850 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 :: 7.9495 HA :: 4.5365 HB2 :: 2.50225 HB3 :: 2.41 HD21 :: 7.2275 HD22 :: 6.5295 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 :: 117.497 ND2 :: 113.049 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.32 E 0.21 R 0.05 M 0.03 I 0.01 C Shift Assignments>> CA :: 54.971 CB :: 28.398 CG :: 34.687 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.02 HA :: 4.171 HB2 :: 1.986 HB3 :: 1.811 HG2 :: 2.37125 HG3 :: 2.137 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 :: 120.910 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.72 D 0.17 Y 0.02 G 0.02 F 0.02 L 0.01 C Shift Assignments>> CA :: 49.375 CB :: 38.824 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 :: 8.539 HA :: 5.054875 HB2 :: 3.04325 HB3 :: 2.751875 HD21 :: 7.7585 HD22 :: 6.776 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 :: 118.857 ND2 :: 115.004 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.W30 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.95 H 0.04 C Shift Assignments>> CA :: 55.988 CB :: 27.757 CD1 :: 123.924 CE3 :: 113.872(A) CZ2 :: 111.744 CZ3 :: 118.667 CH2 :: 121.417 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 :: 9.2185 HA :: 3.63675 HB2 :: 3.18025 HB3 :: 2.96425 HD1 :: 6.98875 HE1 :: 9.9725 HE3 :: 6.1895 HZ2 :: 7.23125 HZ3 :: 6.5695 HH2 :: 7.021 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 :: 122.308 NE1 :: 128.319 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 L 0.22 V 0.05 C Shift Assignments>> CA :: 55.874 CB :: 38.372 CG :: 24.062 CD1 :: 22.187 CD2 :: 22.187 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 :: 8.3285 HA :: 3.30175 HB2 :: 1.4665 HB3 :: 1.306 HG :: 1.493 HD11 :: 0.70025 HD12 :: 0.70025 HD13 :: 0.70025 HD21 :: 0.6535 HD22 :: 0.6535 HD23 :: 0.6535 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 :: 120.479 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.245 CB :: 60.316 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.5205 HA :: 3.8935 HB2 :: 3.75125 HB3 :: 3.714 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 :: 112.204 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 I 0.07 C Shift Assignments>> CA :: 63.629 CB :: 29.000 CG1 :: 20.937 CG2 :: 18.437 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 :: 7.8735 HA :: 3.293 HB :: 1.36525 HG11 :: 0.8485 HG12 :: 0.8485 HG13 :: 0.8485 HG21 :: 0.6015 HG22 :: 0.6015 HG23 :: 0.6015 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 :: 121.321 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S34 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.063 CB :: 58.438(S) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.2135 HA :: 2.77725(S) HB2 :: 2.469(S) HB3 :: 1.554(S) 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 :: 116.084 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 K 0.31 C Shift Assignments>> CA :: 56.778 CB :: 26.892 CG :: 24.687 CD :: 40.313 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 :: 6.651 HA :: 3.64925 HB2 :: 1.5965 HG2 :: 1.4595 HG3 :: 1.3085 HD2 :: 2.8985 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 :: 120.706 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.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 R 0.22 K 0.2 A 0.18 M 0.07 V 0.01 C Shift Assignments>> CA :: 56.288 CB :: 30.091 CG :: 22.812 CD :: 26.562 CE :: 39.687 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 :: 7.0745 HA :: 3.84025 HB2 :: 1.759 HB3 :: 1.61275 HG2 :: 1.3885 HG3 :: 1.20675 HD2 :: 1.484 HE2 :: 2.7815 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 :: 118.246 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 R 0.24 M 0.21 Q 0.12 E 0.01 C Shift Assignments>> CA :: 54.972 CB :: 31.521 CG :: 29.687 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.3615 HA :: 3.9575 HB2 :: 1.5745 HB3 :: 1.29425 HG2 :: 2.4545 HG3 :: 1.762 HE1 :: 1.7735 HE2 :: 1.7735 HE3 :: 1.7735 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 :: 116.022 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Q38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 R 0.43 M 0.04 L 0.02 C Shift Assignments>> CA :: 55.938 CB :: 25.312 CG :: 30.312 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 :: 6.836 HA :: 3.45525 HB2 :: 1.793 HG2 :: 2.27575 HG3 :: 2.1485 HE21 :: 7.078 HE22 :: 6.6335 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 116.745 NE2 :: 111.820 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.23 C Shift Assignments>> CA :: 50.313 CB :: 16.278 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.6355 HA :: 4.21025 HB1 :: 1.22925 HB2 :: 1.22925 HB3 :: 1.22925 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.576 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.122 CB :: 60.938 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.2465 HA :: 4.6815 HB2 :: 4.1215 HB3 :: 4.0725 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 :: 119.184 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 G 0.01 C Shift Assignments>> CA :: 62.800 CD :: 49.063 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 :: 4.08275 HB2 :: 2.219 HB3 :: 1.792 HG2 :: 1.98275 HG3 :: 1.8775 HD2 :: 3.9195 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.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 K 0.37 Q 0.1 M 0.05 C Shift Assignments>> CA :: 57.832 CB :: 27.812 CG :: 31.562 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.8315 HA :: 3.96125 HB2 :: 2.01725 HB3 :: 1.692 HG2 :: 2.3045 HG3 :: 2.15 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 :: 115.590 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y43 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.51 Y 0.48 C Shift Assignments>> CA :: 58.438 CB :: 37.812 CD2 :: 130.373 CE2 :: 114.866(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 :: 7.1375 HA :: 4.19225 HB2 :: 3.247 HB3 :: 2.91375 HD1 :: 6.916 HD2 :: 6.916 HE1 :: 6.5445 HE2 :: 6.5445 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 :: 118.651 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 R 0.39 M 0.07 V 0.01 C Shift Assignments>> CA :: 56.110 CB :: 25.161 CG :: 30.937 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 :: 7.8325 HA :: 3.506 HB2 :: 1.92625 HB3 :: 1.82025 HG2 :: 2.499 HG3 :: 2.377 HE21 :: 7.64 HE22 :: 6.664 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.515 NE2 :: 110.570 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 Y 0.17 E 0.11 F 0.1 D 0.1 M 0.04 L 0.01 I 0.01 K 0.01 C Shift Assignments>> CA :: 54.407 CB :: 37.694 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 :: 8.9675 HA :: 4.22375 HB2 :: 2.576 HB3 :: 2.3895 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 :: 118.351 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Y46 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.64 Y 0.31 W 0.03 H 0.01 C Shift Assignments>> CA :: 60.316 CB :: 36.452 CD2 :: 128.786 CE2 :: 114.405(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 :: 6.841 HA :: 3.77475 HB2 :: 2.84325 HB3 :: 2.305 HD1 :: 6.0725 HD2 :: 6.0725 HE1 :: 6.129 HE2 :: 6.129 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 :: 118.500 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 I 0.3 C Shift Assignments>> CA :: 63.553 CB :: 27.812 CG1 :: 19.687 CG2 :: 19.062 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 :: 8.125 HA :: 2.82325 HB :: 1.4525 HG11 :: 0.13675 HG12 :: 0.13675 HG13 :: 0.13675 HG21 :: 0.43375 HG22 :: 0.43375 HG23 :: 0.43375 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 :: 117.616 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y48 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.51 F 0.38 H 0.07 W 0.02 C Shift Assignments>> CA :: 58.622 CB :: 35.775 CD2 :: 130.015 CE2 :: 114.917(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 :: 7.8575 HA :: 3.86875 HB2 :: 3.0285 HB3 :: 2.8265 HD1 :: 6.857 HD2 :: 6.857 HE1 :: 6.582 HE2 :: 6.582 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 :: 121.176 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.87 A 0.12 C Shift Assignments>> CA :: 54.688 CB :: 40.938 CG :: 25.312 CD1 :: 22.812 CD2 :: 22.812 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 :: 6.926 HA :: 3.7755 HB2 :: 1.47025 HB3 :: 1.2115 HG :: 1.69775 HD11 :: 0.7005 HD12 :: 0.7005 HD13 :: 0.7005 HD21 :: 0.64975 HD22 :: 0.64975 HD23 :: 0.64975 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.307 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E50 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.37 Q 0.3 R 0.15 M 0.13 E 0.03 C Shift Assignments>> CA :: 53.616 CB :: 28.924 CG :: 32.812 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.8945 HA :: 4.212 HB2 :: 1.65775 HB3 :: 0.5215(S) HG2 :: 1.697 HG3 :: 1.40775(S) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 114.774 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 K 0.22 R 0.13 D 0.12 F 0.09 Y 0.05 I 0.02 N 0.01 C Shift Assignments>> CA :: 42.188 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.768 HA2 :: 4.168 HA3 :: 3.76975 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.724 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 S 0.09 C Shift Assignments>> CA :: 62.813 CB :: 66.564 CG2 :: 20.312 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 :: 8.2305 HA :: 3.68725 HB :: 4.1235 HG21 :: 1.25725 HG22 :: 1.25725 HG23 :: 1.25725 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 :: 111.611 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.57 R 0.23 M 0.11 V 0.05 Q 0.01 C Shift Assignments>> CA :: 57.117 CB :: 24.521 CG :: 31.562 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 :: 8.342 HA :: 3.784 HB2 :: 1.853 HB3 :: 1.835 HG2 :: 2.234 HE21 :: 7.4225 HE22 :: 6.767 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 122.288 NE2 :: 112.996 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K54 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.93 A 0.02 M 0.01 K 0.01 C Shift Assignments>> CA :: 57.230 CB :: 28.437 CG :: 24.062 CD :: 27.187 CE :: 38.437(S) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.2365 HA :: 3.78425 HB2 :: 1.79275 HB3 :: 1.42675 HG2 :: 1.421 HG3 :: 1.25725 HD2 :: 1.5335 HE2 :: 2.75 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.397 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 M 0.12 G 0.1 C Shift Assignments>> CA :: 49.063 CB :: 16.562 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.2065 HA :: 3.893 HB1 :: 1.3285 HB2 :: 1.3285 HB3 :: 1.3285 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.624 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K56 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.56 M 0.25 L 0.11 R 0.04 K 0.01 C Shift Assignments>> CA :: 56.514 CB :: 29.527 CG :: 21.562 CD :: 27.812 CE :: 39.062 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 :: 8.199 HA :: 2.31575(S) HB2 :: 1.36075 HB3 :: 0.5225(S) HG2 :: 0.5135 HG3 :: -0.18425(S) HD2 :: 1.10325 HD3 :: 0.93325 HE2 :: 2.519 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 :: 124.153 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (HA > HE2 : 0.9935) FLAG polypeptide(L) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 R 0.18 K 0.09 A 0.08 V 0.06 M 0.03 C Shift Assignments>> CA :: 57.305 CB :: 29.790 CG :: 22.812 CD :: 25.937 CE :: 39.687 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 :: 7.8015 HA :: 3.696 HB2 :: 1.77525 HB3 :: 1.146 HG2 :: 1.42575 HG3 :: 1.147 HD2 :: 1.4595 HE2 :: 2.6945 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 :: 120.226 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 A 0.03 C Shift Assignments>> CA :: 55.912 CB :: 39.313 CG :: 25.937 CD1 :: 23.437 CD2 :: 23.437 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 :: 7.7485 HA :: 4.014 HB2 :: 1.9335 HB3 :: 1.45125 HG :: 1.782 HD11 :: 0.7425 HD12 :: 0.7425 HD13 :: 0.7425 HD21 :: 0.679 HD22 :: 0.679 HD23 :: 0.679 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 :: 118.589 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.78 F 0.18 H 0.01 W 0.01 C Shift Assignments>> CA :: 59.036 CB :: 36.340 CD2 :: 128.377 CE2 :: 128.684 CZ :: 130.015 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 :: 7.587 HA :: 4.18125 HB2 :: 3.369 HB3 :: 3.2045 HD1 :: 7.09 HD2 :: 7.09 HE1 :: 7.295 HE2 :: 7.295 HZ :: 6.944 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 :: 122.478 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 A 0.07 C Shift Assignments>> CA :: 55.084 CB :: 38.259 CG :: 24.687 CD1 :: 24.062 CD2 :: 24.062 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 :: 8.5765 HA :: 3.528 HB2 :: 1.8305 HB3 :: 1.1975 HG :: 1.7705 HD11 :: 0.763 HD12 :: 0.763 HD13 :: 0.763 HD21 :: 0.76575 HD22 :: 0.76575 HD23 :: 0.76575 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 :: 120.969 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Q61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 R 0.39 M 0.06 Q 0.03 C Shift Assignments>> CA :: 56.326 CB :: 25.581 CG :: 31.562 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 :: 7.956 HA :: 3.89175 HB2 :: 2.1555 HB3 :: 2.09325 HG2 :: 2.40125 HG3 :: 2.178 HE21 :: 7.3695 HE22 :: 6.6695 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 :: 119.668 NE2 :: 111.564 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.H62 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> W 0.71 H 0.28 C Shift Assignments>> CA :: 57.531 CB :: 28.134 CD2 :: 113.385 CE1 :: 135.746 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.487 HA :: 4.13025 HB2 :: 3.02925 HB3 :: 2.813 HD1 :: 6.135(A) HE1 :: 7.5955 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 121.475 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 A 0.05 C Shift Assignments>> CA :: 60.4085 CB :: 33.437 CG2 :: 15.312 CD1 :: 8.436 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 :: 7.7465 HA :: 3.296625 HB :: 1.82075 HG12 :: 0.81875 HG13 :: 0.7795 HG21 :: 0.682125 HG22 :: 0.682125 HG23 :: 0.682125 HD11 :: 0.495375 HD12 :: 0.495375 HD13 :: 0.495375 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 :: 116.455 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.H64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.72 W 0.27 C Shift Assignments>> CA :: 57.832 CB :: 27.382 CD2 :: 116.145 CE1 :: 134.109 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.703 HA :: 3.98275 HB2 :: 3.066 HB3 :: 2.952 HD1 :: 6.733 HD2 :: 6.772 HE1 :: 7.5555 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 :: 118.476 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.R65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 K 0.43 R 0.03 C Shift Assignments>> CA :: 56.966 CB :: 27.194 CG :: 25.312 CD :: 40.938 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 :: 7.501 HA :: 3.789 HB2 :: 1.78625 HB3 :: 1.647 HG2 :: 1.64 HG3 :: 1.35075 HD2 :: 3.07 HD3 :: 2.996 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 :: 119.155 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.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 L 0.04 C Shift Assignments>> CA :: 54.143 CB :: 39.688 CG :: 23.437 CD1 :: 22.812 CD2 :: 21.2495 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 :: 7.708 HA :: 3.79075 HB2 :: 1.5455 HB3 :: 1.15375 HG :: 1.086 HD11 :: 0.376125 HD12 :: 0.376125 HD13 :: 0.376125 HD21 :: 0.38775 HD22 :: 0.38775 HD23 :: 0.38775 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 :: 118.791 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.31 K 0.23 R 0.18 L 0.14 M 0.1 C Shift Assignments>> CA :: 55.255 CB :: 30.352 CG :: 22.812 CD :: 26.8745 CE :: 39.687 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 :: 7.573 HA :: 3.358 HB2 :: 1.2125 HG2 :: 0.82425 HG3 :: 0.51175 HD2 :: 1.201 HE2 :: 2.5905 HE3 :: 2.610 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 :: 118.232 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.H68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.64 W 0.35 C Shift Assignments>> CA :: 53.438 CB :: 27.156 CD2 :: 115.531 CE1 :: 135.388 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.398 HA :: 4.28725 HB2 :: 2.96125 HB3 :: 2.5505 HD1 :: 6.528 HD2 :: 6.554 HE1 :: 7.609 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 :: 116.826 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.31 E 0.22 R 0.06 I 0.03 M 0.01 C Shift Assignments>> CA :: 56.563 CB :: 27.812 CG :: 34.687 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.512 HA :: 3.88975 HB2 :: 1.8265 HB3 :: 1.703 HG2 :: 2.021 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.588 Ave N Shift Values>> N :: 120.68(3.68) ########################################################################### Overall Results: #Consistent: 57 #Clerical: 0 #Suspicious: 5 #Anomalous: 6 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 66 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 68 #Suspicious: 1 C Shift Results: #Consistent: 226 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 5 H Shift Results: #Consistent: 472 #Duplicate: 0 #Unknown: 0 #Suspicious: 9 #Anomalous: 1 N Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K12 HD2 = 0.772(S), Expected = 1.61, Std = 0.2500, ChiSquare = 8.0230e-04 1.W17 CZ2 = 111.027(A), Expected = 114.19, Std = 1.0900, ChiSquare = 3.7098e-03 1.K24 Typing: Mistyped 1.W30 CE3 = 113.872(A), Expected = 120.38, Std = 1.5000, ChiSquare = 1.4335e-05 1.S34 CB = 58.438(S), Expected = 63.80, Std = 1.5700, ChiSquare = 6.3715e-04 1.S34 HA = 2.77725(S), Expected = 4.51, Std = 0.4300, ChiSquare = 5.5860e-05 1.S34 HB2 = 2.469(S), Expected = 3.88, Std = 0.2900, ChiSquare = 1.1416e-06 1.S34 HB3 = 1.554(S), Expected = 3.87, Std = 0.3100, ChiSquare = 7.9607e-14 1.Y43 CE2 = 114.866(A), Expected = 117.91, Std = 2.6000, ChiSquare = 2.4169e-01 1.Y46 CE2 = 114.405(A), Expected = 117.91, Std = 2.6000, ChiSquare = 1.7763e-01 1.Y48 CE2 = 114.917(A), Expected = 117.91, Std = 2.6000, ChiSquare = 2.4967e-01 1.E50 HB3 = 0.5215(S), Expected = 2.04, Std = 0.2300, ChiSquare = 4.0517e-11 1.E50 HG3 = 1.40775(S), Expected = 2.31, Std = 0.2100, ChiSquare = 1.7357e-05 1.K54 CE = 38.437(S), Expected = 41.78, Std = 0.9800, ChiSquare = 6.4672e-04 1.K56 HA = 2.31575(S), Expected = 4.28, Std = 0.4500, ChiSquare = 1.2712e-05 1.K56 HB3 = 0.5225(S), Expected = 1.78, Std = 0.2600, ChiSquare = 1.3212e-06 1.K56 HG3 = -0.18425(S), Expected = 1.37, Std = 0.2900, ChiSquare = 8.3461e-08 1.K56 SRO Rule Break>> HA > HE2 : 0.99351606248158 1.H62 HD1 = 6.135(A), Expected = 10.14, Std = 3.5000, ChiSquare = 2.5251e-01