Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(D) 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> A 0.81 M 0.16 L 0.01 C Shift Assignments>> C :: 174.269 CA :: 52.019 CB :: 19.928 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) FLAG polypeptide(D) 1.K2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 K 0.24 Q 0.23 R 0.08 W 0.08 E 0.05 V 0.03 C Shift Assignments>> C :: 176.796(D) CA :: 56.551(D) CB :: 33.253 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 :: 8.595 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.309 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.I3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.5 F 0.24 Y 0.22 E 0.01 HN Overlap>> 1.V91 1.F7 1.V91 1.F7 1.L93 1.L93 C Shift Assignments>> C :: 176.989(D) CA :: 61.399(D) CB :: 39.143(D) 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 :: 8.176(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.499(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(D) 1.G4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 R 0.02 C Shift Assignments>> C :: 174.158(D) CA :: 45.487(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.393(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.499(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.L5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 R 0.24 K 0.14 D 0.13 F 0.06 Y 0.05 G 0.02 N 0.01 HN Overlap>> 1.V91 1.V91 C Shift Assignments>> C :: 177.279(D) CA :: 55.328(D) CB :: 42.801(D) 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 :: 7.985(D) 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 :: 122.526(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.F6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.31 Y 0.29 D 0.1 L 0.09 I 0.09 K 0.06 N 0.02 HN Overlap>> 1.E61 1.E61 1.D43 1.D27 1.D43 1.D27 C Shift Assignments>> C :: 175.997(D) CA :: 57.617(D) CB :: 40.040(D) 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 :: 8.168(D) 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 :: 120.913(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.F7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.3 I 0.1 L 0.08 D 0.07 K 0.06 N 0.01 HN Overlap>> 1.I3 1.I3 C Shift Assignments>> C :: 176.635(D) CA :: 57.955(D) CB :: 40.042(D) 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 :: 8.246(D) 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 :: 122.468(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.G8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.537(D) CA :: 45.627(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.062(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.508(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.S9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T90 1.T90 C Shift Assignments>> C :: 175.080(D) CA :: 58.529(D) CB :: 64.246(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.241(D) 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 :: 116.209(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.N10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.44 D 0.26 Y 0.1 F 0.09 L 0.06 E 0.01 C Shift Assignments>> C :: 176.000(D) CA :: 53.492(D) CB :: 39.110(D) 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 :: 8.625(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 121.604(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(D) 1.T11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.674(D) CA :: 62.003(D) CB :: 70.119(D) 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 :: 8.067(D) 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 :: 113.342(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.G12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.548(D) CA :: 45.600(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.399(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.692(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 M 0.24 Q 0.21 R 0.09 W 0.09 E 0.05 V 0.03 HN Overlap>> 1.K145 1.K89 1.K159 1.F86 1.K145 1.K89 1.K159 1.F86 1.F77 1.F77 C Shift Assignments>> C :: 177.429(D) CA :: 56.657(D) CB :: 33.151(D) 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 :: 8.172(D) 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 :: 121.446(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.T14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.096(D) CA :: 61.917(D) CB :: 70.227(D) 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 :: 8.184(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.847(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.R15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 M 0.18 W 0.16 E 0.15 K 0.14 Q 0.12 V 0.01 I 0.01 C Shift Assignments>> C :: 176.651(D) CA :: 56.219(D) CB :: 31.217(D) 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 :: 8.381(D) 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 :: 124.389(D) 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(D) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.24 K 0.24 Q 0.24 W 0.08 R 0.08 E 0.04 V 0.03 HN Overlap>> 1.K23 1.K23 C Shift Assignments>> C :: 177.034(D) CA :: 56.569(D) CB :: 33.335(D) 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 :: 8.385(D) 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 :: 124.076(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.V17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.27 W 0.05 K 0.03 I 0.03 M 0.02 Q 0.02 R 0.02 E 0.01 HN Overlap>> 1.L84 1.L151 1.L84 1.L151 1.E76 1.E76 C Shift Assignments>> C :: 176.332(D) CA :: 62.053(D) CB :: 33.182(D) 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 :: 8.123(D) 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 :: 121.887(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.A18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.77 M 0.2 L 0.01 C Shift Assignments>> C :: 178.094(D) CA :: 52.533(D) CB :: 19.757(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.346(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.511(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.24 M 0.24 K 0.24 W 0.07 R 0.07 E 0.05 V 0.03 HN Overlap>> 1.R120 1.D119 1.Q48 1.E162 1.R120 1.D119 1.Q48 1.E162 C Shift Assignments>> C :: 177.153(D) CA :: 56.645(D) CB :: 33.420(D) 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 :: 8.296(D) 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 :: 121.808(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.S20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.019(D) CA :: 58.210(D) CB :: 64.050(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.321(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.647(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.I21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.48 F 0.24 Y 0.24 E 0.01 HN Overlap>> 1.W128 1.W128 C Shift Assignments>> C :: 176.637(D) CA :: 61.181(D) CB :: 38.917(D) 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 :: 8.157(D) 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 :: 123.197(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(D) 1.K22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.25 K 0.24 Q 0.23 R 0.08 W 0.08 E 0.05 V 0.03 C Shift Assignments>> C :: 176.913(D) CA :: 56.455(D) CB :: 33.280(D) 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 :: 8.298(D) 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 :: 126.002(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.K23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.25 Q 0.24 K 0.24 W 0.07 R 0.07 E 0.05 V 0.03 HN Overlap>> 1.K16 1.K16 C Shift Assignments>> C :: 176.803(D) CA :: 56.511(D) CB :: 33.405(D) 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 :: 8.303(D) 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 :: 124.046(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 R 0.19 W 0.16 K 0.15 E 0.14 Q 0.11 V 0.02 HN Overlap>> 1.L113 1.L113 C Shift Assignments>> C :: 176.542(D) CA :: 56.271(D) CB :: 31.370(D) 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 :: 8.290(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.968(D) 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(D) 1.F25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.31 Y 0.29 L 0.09 D 0.09 I 0.09 K 0.06 N 0.02 HN Overlap>> 1.F146 1.F146 1.E72 1.E72 C Shift Assignments>> C :: 176.123(D) CA :: 57.699(D) CB :: 40.055(D) 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 :: 8.322(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.540(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.D26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.25 K 0.17 F 0.08 R 0.07 N 0.06 Y 0.06 C Shift Assignments>> C :: 176.328(D) CA :: 54.421(D) CB :: 41.638(D) 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 :: 8.436(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.221(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.D27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.26 L 0.25 K 0.17 F 0.08 R 0.07 Y 0.06 N 0.06 HN Overlap>> 1.E61 1.F6 1.E61 1.F6 C Shift Assignments>> C :: 176.977(D) CA :: 54.460(D) CB :: 41.637(D) 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 :: 8.266(D) 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 :: 120.870(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.E28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 E 0.19 W 0.19 Q 0.16 K 0.1 M 0.1 I 0.02 V 0.01 HN Overlap>> 1.E174 1.E174 1.D152 1.D152 C Shift Assignments>> C :: 177.395(D) CA :: 57.000(D) CB :: 30.399(D) 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 :: 8.443(D) 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 :: 121.297(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.T29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.451(D) CA :: 62.207(D) CB :: 70.123(D) 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 :: 8.215(D) 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 :: 114.563(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.M30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 K 0.24 Q 0.23 R 0.08 W 0.08 E 0.04 V 0.02 HN Overlap>> 1.E139 1.E134 1.D68 1.E139 1.E134 1.D68 C Shift Assignments>> C :: 176.862(D) CA :: 55.799(D) CB :: 33.225(D) 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 :: 8.340(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 122.832(D) Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(D) 1.S31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S137 1.S137 C Shift Assignments>> C :: 174.971(D) CA :: 58.612(D) CB :: 64.093(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.262(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.087(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.D32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.24 K 0.17 F 0.08 R 0.07 N 0.07 Y 0.06 HN Overlap>> 1.D161 1.D161 C Shift Assignments>> C :: 176.567(D) CA :: 54.437(D) CB :: 41.602(D) 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 :: 8.429(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 123.252(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.A33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.74 M 0.22 L 0.01 HN Overlap>> 1.L50 1.A109 1.L50 1.A109 C Shift Assignments>> C :: 178.128(D) CA :: 52.784(D) CB :: 19.711(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.132(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.901(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 R 0.22 K 0.17 D 0.13 F 0.07 Y 0.05 G 0.01 N 0.01 HN Overlap>> 1.F117 1.Y102 1.F117 1.Y102 1.L110 1.D108 1.L110 1.D108 C Shift Assignments>> C :: 177.700(D) CA :: 55.474(D) CB :: 42.629(D) 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 :: 8.144(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.144(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.25 Y 0.09 F 0.08 L 0.05 E 0.01 C Shift Assignments>> C :: 175.823(D) CA :: 53.313(D) CB :: 39.084(D) 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 :: 8.371(D) 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 :: 120.159(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(D) 1.V36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 P 0.33 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 C Shift Assignments>> C :: 176.277(D) CA :: 62.424(D) CB :: 33.013(D) 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 :: 7.962(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.508(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.43 D 0.28 Y 0.09 F 0.09 L 0.07 C Shift Assignments>> C :: 175.594(D) CA :: 53.398(D) CB :: 39.311(D) 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 :: 8.440(D) 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 :: 122.082(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(D) 1.R38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.17 E 0.16 M 0.16 Q 0.13 K 0.12 V 0.01 I 0.01 HN Overlap>> 1.L96 1.L96 C Shift Assignments>> C :: 176.759(D) CA :: 56.340(D) CB :: 30.996(D) 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 :: 8.204(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.038(D) 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(D) 1.V39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.33 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 HN Overlap>> 1.K145 1.K145 1.K159 1.V164 1.F86 1.F77 1.K159 1.V164 1.F86 1.F77 C Shift Assignments>> C :: 176.713(D) CA :: 62.448(D) CB :: 33.040(D) 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 :: 8.143(D) 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(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.S40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.983(D) CA :: 58.252(D) CB :: 64.281(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.383(D) 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 :: 119.898(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.A41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.71 M 0.25 L 0.01 C Shift Assignments>> C :: 178.371(D) CA :: 53.125(D) CB :: 19.717(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.350(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.509(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.E42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 E 0.19 W 0.19 Q 0.16 K 0.1 M 0.1 I 0.02 V 0.01 HN Overlap>> 1.N155 1.N71 1.N155 1.N71 C Shift Assignments>> C :: 176.817(D) CA :: 56.839(D) CB :: 30.355(D) 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 :: 8.318(D) 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 :: 119.321(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.D43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.24 K 0.17 F 0.08 Y 0.07 N 0.07 R 0.06 HN Overlap>> 1.F117 1.F6 1.E112 1.F117 1.F6 1.E112 1.D98 1.L110 1.D108 1.D98 1.L110 1.D108 C Shift Assignments>> C :: 176.583(D) CA :: 54.489(D) CB :: 41.568(D) 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 :: 8.185(D) 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 :: 121.017(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.F44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.31 I 0.11 D 0.08 L 0.08 K 0.04 N 0.01 E 0.01 HN Overlap>> 1.V100 1.V100 C Shift Assignments>> C :: 176.203(D) CA :: 57.861(D) CB :: 39.882(D) 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 :: 8.023(D) 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 :: 120.414(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.A45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 M 0.21 L 0.01 C Shift Assignments>> C :: 178.035(D) CA :: 52.692(D) CB :: 19.697(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.194(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.990(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.Q46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 E 0.17 W 0.17 R 0.17 K 0.16 M 0.07 I 0.02 L 0.01 HN Overlap>> 1.Q170 1.Q170 C Shift Assignments>> C :: 176.331(D) CA :: 56.302(D) CB :: 29.709(D) 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 :: 8.168(D) 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 :: 119.576(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(D) 1.Y47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.31 I 0.13 D 0.06 E 0.05 L 0.04 N 0.02 HN Overlap>> 1.F135 1.F135 1.Y114 1.F49 1.Y114 1.F49 C Shift Assignments>> C :: 176.356(D) CA :: 57.774(D) CB :: 38.940(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.039(D) 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 :: 120.792(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(D) 1.Q48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 E 0.17 W 0.17 R 0.17 K 0.16 M 0.07 I 0.02 L 0.01 HN Overlap>> 1.K19 1.L151 1.R120 1.D119 1.K19 1.L151 1.R120 1.D119 1.E76 1.E76 C Shift Assignments>> C :: 175.998(D) CA :: 56.275(D) CB :: 29.721(D) 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 :: 8.242(D) 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 :: 121.796(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(D) 1.F49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.31 I 0.1 D 0.08 L 0.07 K 0.03 N 0.02 E 0.01 HN Overlap>> 1.F135 1.Y47 1.Y114 1.F135 1.Y47 1.Y114 C Shift Assignments>> C :: 175.958(D) CA :: 57.705(D) CB :: 39.733(D) 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 :: 8.032(D) 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 :: 120.847(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.L50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 R 0.24 K 0.14 D 0.13 F 0.06 Y 0.04 G 0.02 N 0.01 HN Overlap>> 1.A33 1.A33 1.A109 1.A109 C Shift Assignments>> C :: 177.277(D) CA :: 55.318(D) CB :: 42.824(D) 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 :: 8.146(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.883(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.I51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.49 Y 0.23 F 0.22 E 0.02 HN Overlap>> 1.L113 1.L107 1.L113 1.L107 1.I81 1.K118 1.I81 1.K118 C Shift Assignments>> C :: 176.635(D) CA :: 61.193(D) CB :: 38.594(D) 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 :: 8.129(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.968(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(D) 1.L52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 R 0.21 K 0.16 D 0.14 F 0.07 Y 0.05 G 0.01 N 0.01 C Shift Assignments>> C :: 178.208(D) CA :: 55.248(D) CB :: 42.627(D) 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 :: 8.290(D) 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 :: 126.825(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.G53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.09 R 0.03 C Shift Assignments>> C :: 174.293(D) CA :: 45.358(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.324(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.183(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.T54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.620(D) CA :: 59.927(D) CB :: 69.854(D) 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 :: 8.070(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.869(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.45 V 0.44 I 0.05 W 0.02 C Shift Assignments>> C :: 177.547(D) CA :: 63.508(D) CB :: 32.280 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) FLAG polypeptide(D) 1.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.237(D) CA :: 61.906(D) CB :: 70.144(D) 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 :: 8.221(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.024(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.L57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 R 0.23 K 0.16 D 0.13 F 0.07 Y 0.05 G 0.01 N 0.01 HN Overlap>> 1.A140 1.A140 C Shift Assignments>> C :: 178.258(D) CA :: 55.517(D) CB :: 42.652(D) 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 :: 8.268(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.897(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.G58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 R 0.02 C Shift Assignments>> C :: 174.712(D) CA :: 45.462(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.489(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.608(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.E59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.19 E 0.19 Q 0.15 M 0.11 K 0.09 I 0.02 V 0.02 HN Overlap>> 1.D98 1.D85 1.D152 1.D98 1.D85 1.D152 C Shift Assignments>> C :: 177.615(D) CA :: 56.960(D) CB :: 30.580(D) 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 :: 8.331(D) 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 :: 121.130(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.G60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.09 R 0.03 C Shift Assignments>> C :: 174.407(D) CA :: 45.445(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.465(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.295(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.E61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.17 E 0.17 M 0.14 Q 0.14 K 0.11 V 0.01 I 0.01 HN Overlap>> 1.F6 1.D27 1.F6 1.D27 C Shift Assignments>> C :: 176.853(D) CA :: 56.325(D) CB :: 30.837(D) 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 :: 8.175(D) 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 :: 120.892(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.L62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.25 K 0.13 N 0.1 R 0.07 F 0.06 Y 0.04 C Shift Assignments>> C :: 175.842(D) CA :: 53.277(D) CB :: 41.774(D) 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 :: 8.304(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.229(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.P63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.45 V 0.44 I 0.05 W 0.02 C Shift Assignments>> C :: 177.962(D) CA :: 63.473(D) CB :: 32.313 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) FLAG polypeptide(D) 1.G64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 R 0.02 HN Overlap>> 1.G121 1.G97 1.G121 1.G97 C Shift Assignments>> C :: 174.523(D) CA :: 45.512(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.432(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.930(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.L65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 R 0.25 K 0.14 D 0.13 F 0.06 Y 0.04 G 0.02 N 0.01 HN Overlap>> 1.L153 1.E75 1.L153 1.E75 C Shift Assignments>> C :: 178.186(D) CA :: 55.310(D) CB :: 42.859(D) 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 :: 8.119(D) 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 :: 122.247(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.S66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.344(D) CA :: 58.536(D) CB :: 64.115(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.368(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.272(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.S67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.030(D) CA :: 58.650(D) CB :: 64.095(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.380(D) 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 :: 118.078(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.D68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.26 L 0.24 K 0.17 F 0.09 Y 0.07 R 0.06 N 0.06 HN Overlap>> 1.M30 1.E139 1.E134 1.M30 1.E139 1.E134 C Shift Assignments>> C :: 176.641(D) CA :: 54.635(D) CB :: 41.530(D) 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 :: 8.394(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.801(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.A69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.73 M 0.24 L 0.01 C Shift Assignments>> C :: 178.408(D) CA :: 52.945(D) CB :: 19.730(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.100(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.770(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.E70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 E 0.19 W 0.19 Q 0.16 K 0.1 M 0.09 I 0.02 V 0.01 C Shift Assignments>> C :: 176.936(D) CA :: 56.839(D) CB :: 30.322(D) 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 :: 8.307(D) 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 :: 119.717(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.N71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.42 D 0.28 Y 0.1 F 0.09 L 0.07 HN Overlap>> 1.E42 1.N155 1.E42 1.N155 C Shift Assignments>> C :: 175.785(D) CA :: 53.424(D) CB :: 39.324(D) 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 :: 8.267(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.322(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(D) 1.E72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.15 M 0.11 K 0.1 I 0.02 V 0.01 HN Overlap>> 1.F146 1.F25 1.F146 1.F25 C Shift Assignments>> C :: 177.017(D) CA :: 56.749(D) CB :: 30.589(D) 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 :: 8.362(D) 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 :: 121.467(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.S73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S157 1.S157 C Shift Assignments>> C :: 175.011(D) CA :: 58.678(D) CB :: 64.083(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.313(D) 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 :: 116.783(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.W74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.19 E 0.19 R 0.17 Q 0.16 K 0.13 M 0.06 I 0.04 V 0.02 HN Overlap>> 1.I124 1.I124 C Shift Assignments>> C :: 176.742(D) CA :: 57.617(D) CB :: 29.954(D) 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 :: 8.106(D) 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 :: 123.431(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(D) 1.E75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.15 M 0.11 K 0.09 I 0.01 V 0.01 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 176.610(D) CA :: 56.642(D) CB :: 30.553(D) 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 :: 8.156(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.205(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.E76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.14 M 0.12 K 0.1 V 0.01 I 0.01 HN Overlap>> 1.L151 1.R120 1.V17 1.D119 1.Q48 1.L151 1.R120 1.V17 1.D119 1.Q48 C Shift Assignments>> C :: 176.420(D) CA :: 56.660(D) CB :: 30.680(D) 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 :: 8.199(D) 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 :: 121.881(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.F77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 Y 0.29 D 0.1 L 0.09 I 0.08 K 0.05 N 0.02 E 0.01 HN Overlap>> 1.K145 1.K89 1.V39 1.K159 1.F86 1.K13 1.K145 1.K89 1.V39 1.K159 1.F86 1.K13 C Shift Assignments>> C :: 175.660(D) CA :: 57.481(D) CB :: 39.974(D) 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 :: 8.167(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.384(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.L78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.27 K 0.11 R 0.09 N 0.09 F 0.04 Y 0.03 G 0.01 C Shift Assignments>> C :: 175.192(D) CA :: 52.760(D) CB :: 42.109(D) 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 :: 8.130(D) 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 :: 125.740(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.P79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.43 P 0.42 I 0.05 W 0.03 R 0.01 K 0.01 C Shift Assignments>> C :: 177.245(D) CA :: 63.018(D) CB :: 32.285 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) FLAG polypeptide(D) 1.K80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 M 0.23 Q 0.2 R 0.09 W 0.09 E 0.06 V 0.04 C Shift Assignments>> C :: 177.164(D) CA :: 56.776(D) CB :: 33.061(D) 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 :: 8.450(D) 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 :: 123.117(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.I81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.48 F 0.24 Y 0.24 E 0.01 HN Overlap>> 1.L113 1.F116 1.I51 1.L113 1.F116 1.I51 1.K118 1.K118 C Shift Assignments>> C :: 176.584(D) CA :: 61.193(D) CB :: 38.917(D) 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 :: 8.167(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.905(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(D) 1.E82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.14 M 0.12 K 0.1 V 0.01 I 0.01 HN Overlap>> 1.A150 1.A150 C Shift Assignments>> C :: 177.288(D) CA :: 56.702(D) CB :: 30.682(D) 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 :: 8.458(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.474(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 HN Overlap>> 1.G176 1.G176 C Shift Assignments>> C :: 174.422(D) CA :: 45.610(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.364(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.607(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.L84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 R 0.25 K 0.14 D 0.13 F 0.06 Y 0.04 G 0.02 N 0.01 HN Overlap>> 1.V17 1.L177 1.V17 1.L177 C Shift Assignments>> C :: 177.464(D) CA :: 55.326(D) CB :: 42.853(D) 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 :: 8.055(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.946(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.D85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 L 0.25 K 0.16 F 0.07 N 0.07 R 0.07 Y 0.06 HN Overlap>> 1.E59 1.D98 1.E59 1.D98 C Shift Assignments>> C :: 176.463(D) CA :: 54.185(D) CB :: 41.634(D) 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 :: 8.347(D) 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 :: 121.113(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.F86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.33 Y 0.32 I 0.11 D 0.07 L 0.07 K 0.03 N 0.01 E 0.01 HN Overlap>> 1.K145 1.K89 1.V39 1.K159 1.K145 1.K89 1.V39 1.K159 1.K13 1.F77 1.K13 1.F77 C Shift Assignments>> C :: 176.467(D) CA :: 57.905(D) CB :: 39.767(D) 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 :: 8.196(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.364(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.S87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S178 1.S178 C Shift Assignments>> C :: 175.465(D) CA :: 58.774(D) CB :: 64.256(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.360(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.756(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.G88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.412(D) CA :: 45.618(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.090(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.145(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.K89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.25 M 0.24 K 0.24 W 0.07 R 0.07 E 0.06 V 0.03 HN Overlap>> 1.K145 1.K145 1.K159 1.F86 1.K13 1.F77 1.K159 1.F86 1.K13 1.F77 C Shift Assignments>> C :: 177.400(D) CA :: 56.657(D) CB :: 33.515(D) 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 :: 8.172(D) 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 :: 121.446(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.T90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S9 1.S127 1.S9 1.S127 C Shift Assignments>> C :: 175.119(D) CA :: 61.959(D) CB :: 70.206(D) 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 :: 8.207(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.109(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.V91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.28 W 0.05 K 0.03 I 0.03 M 0.02 R 0.02 Q 0.02 E 0.01 HN Overlap>> 1.I3 1.L5 1.L149 1.L93 1.I3 1.L5 1.L149 1.L93 C Shift Assignments>> C :: 176.094(D) CA :: 62.096(D) CB :: 33.137(D) 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 :: 8.096(D) 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 :: 122.534(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.A92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.78 M 0.19 L 0.01 C Shift Assignments>> C :: 177.719(D) CA :: 52.391(D) CB :: 19.723(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.258(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.883(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.L93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 R 0.24 K 0.14 D 0.13 F 0.06 Y 0.05 G 0.02 N 0.01 HN Overlap>> 1.V91 1.I3 1.L149 1.V91 1.I3 1.L149 C Shift Assignments>> C :: 177.486(D) CA :: 55.318(D) CB :: 42.800(D) 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 :: 8.095(D) 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 :: 122.472(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.F94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.31 Y 0.29 L 0.09 D 0.09 I 0.09 K 0.06 N 0.02 HN Overlap>> 1.F175 1.F175 C Shift Assignments>> C :: 176.793(D) CA :: 57.656(D) CB :: 40.057(D) 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 :: 8.138(D) 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 :: 120.251(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.G95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.593(D) CA :: 45.638(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.393(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.825(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.L96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 R 0.23 K 0.17 D 0.13 F 0.07 Y 0.05 G 0.01 N 0.01 HN Overlap>> 1.L177 1.R38 1.L177 1.R38 C Shift Assignments>> C :: 178.496(D) CA :: 55.578(D) CB :: 42.641(D) 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 :: 8.148(D) 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 :: 122.065(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.G97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 HN Overlap>> 1.G121 1.G121 1.G64 1.G64 C Shift Assignments>> C :: 174.523(D) CA :: 45.630(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.431(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.930(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.D98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.26 L 0.25 K 0.17 F 0.08 R 0.07 Y 0.06 N 0.06 HN Overlap>> 1.E59 1.E112 1.D43 1.E59 1.E112 1.D43 1.D85 1.D108 1.D85 1.D108 C Shift Assignments>> C :: 176.821(D) CA :: 54.460(D) CB :: 41.637(D) 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 :: 8.261(D) 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 :: 121.083(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.Q99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 E 0.17 W 0.17 R 0.17 K 0.16 M 0.07 I 0.02 L 0.01 C Shift Assignments>> C :: 176.417(D) CA :: 56.110(D) CB :: 29.649(D) 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 :: 8.337(D) 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 :: 120.439(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(D) 1.V100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.33 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 HN Overlap>> 1.F44 1.F44 C Shift Assignments>> C :: 176.936(D) CA :: 62.481(D) CB :: 33.041(D) 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 :: 8.008(D) 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 :: 120.473(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.G101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 L 0.11 R 0.04 C Shift Assignments>> C :: 173.774(D) CA :: 45.215(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.309(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.520(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.Y102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.22 N 0.14 D 0.12 E 0.08 I 0.05 L 0.04 M 0.01 HN Overlap>> 1.L34 1.L34 C Shift Assignments>> C :: 174.636(D) CA :: 56.157(D) CB :: 38.484(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.082(D) 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 :: 121.224(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(D) 1.P103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.45 V 0.43 I 0.05 W 0.03 C Shift Assignments>> C :: 177.390(D) CA :: 63.372(D) CB :: 32.189 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) FLAG polypeptide(D) 1.E104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.19 W 0.19 R 0.19 Q 0.16 K 0.11 M 0.08 I 0.03 V 0.02 C Shift Assignments>> C :: 176.871(D) CA :: 57.288(D) CB :: 30.241(D) 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 :: 8.554(D) 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 :: 121.351(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.N105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.45 D 0.27 Y 0.09 F 0.08 L 0.06 C Shift Assignments>> C :: 175.608(D) CA :: 53.305(D) CB :: 39.197(D) 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 :: 8.345(D) 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 :: 118.880(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(D) 1.Y106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.31 I 0.19 E 0.04 D 0.03 L 0.02 N 0.01 HN Overlap>> 1.L110 1.L110 C Shift Assignments>> C :: 176.386(D) CA :: 58.478(D) CB :: 38.955(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.060(D) 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 :: 120.967(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(D) 1.L107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.2 K 0.19 D 0.14 F 0.08 Y 0.06 N 0.01 G 0.01 HN Overlap>> 1.I51 1.I51 C Shift Assignments>> C :: 177.663(D) CA :: 55.525(D) CB :: 42.451(D) 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 :: 8.091(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.037(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.D108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.24 K 0.17 F 0.08 Y 0.07 N 0.07 R 0.06 HN Overlap>> 1.F117 1.L34 1.E112 1.D43 1.D98 1.L110 1.F117 1.L34 1.E112 1.D43 1.D98 1.L110 C Shift Assignments>> C :: 176.583(D) CA :: 54.489(D) CB :: 41.568(D) 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 :: 8.185(D) 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 :: 121.059(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.A109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.73 M 0.24 L 0.01 HN Overlap>> 1.A33 1.L50 1.A33 1.L50 C Shift Assignments>> C :: 178.280(D) CA :: 52.940(D) CB :: 19.740(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.093(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.889(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.L110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.21 K 0.18 D 0.13 F 0.08 Y 0.06 G 0.01 N 0.01 HN Overlap>> 1.F117 1.L34 1.E112 1.Y106 1.D43 1.F117 1.L34 1.E112 1.Y106 1.D43 1.D108 1.D108 C Shift Assignments>> C :: 178.502(D) CA :: 55.668(D) CB :: 42.539(D) 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 :: 8.126(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.052(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.G111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.08 R 0.02 HN Overlap>> 1.G144 1.G144 C Shift Assignments>> C :: 174.637(D) CA :: 45.651(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.264(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.450(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.E112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.15 M 0.12 K 0.1 I 0.01 V 0.01 HN Overlap>> 1.F117 1.F117 1.D43 1.D98 1.L110 1.D108 1.D43 1.D98 1.L110 1.D108 C Shift Assignments>> C :: 177.013(D) CA :: 56.585(D) CB :: 30.598(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.216(D) 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 :: 121.026(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.L113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.21 K 0.18 D 0.14 F 0.07 Y 0.05 N 0.01 G 0.01 HN Overlap>> 1.I51 1.I81 1.R24 1.K118 1.I51 1.I81 1.R24 1.K118 C Shift Assignments>> C :: 177.538(D) CA :: 55.550(D) CB :: 42.544(D) 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 :: 8.190(D) 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 :: 122.963(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.Y114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.32 I 0.14 D 0.05 L 0.04 E 0.03 N 0.02 HN Overlap>> 1.F135 1.Y47 1.F135 1.Y47 1.F49 1.F49 C Shift Assignments>> C :: 176.423(D) CA :: 57.978(D) CB :: 39.149(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.087(D) 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 :: 120.749(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(D) 1.S115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.550(D) CA :: 58.233(D) CB :: 64.052(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.120(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.260(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.F116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.33 Y 0.31 I 0.13 L 0.07 D 0.06 K 0.04 N 0.01 E 0.01 HN Overlap>> 1.I81 1.I81 C Shift Assignments>> C :: 176.075(D) CA :: 58.271(D) CB :: 39.957(D) 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 :: 8.140(D) 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 :: 122.802(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.F117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.31 I 0.11 L 0.08 D 0.07 K 0.05 N 0.01 E 0.01 HN Overlap>> 1.L34 1.E112 1.D43 1.L110 1.D108 1.L34 1.E112 1.D43 1.L110 1.D108 C Shift Assignments>> C :: 176.233(D) CA :: 57.949(D) CB :: 39.951(D) 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 :: 8.141(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.092(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.K118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 M 0.24 Q 0.24 W 0.08 R 0.08 E 0.05 V 0.03 HN Overlap>> 1.L113 1.I51 1.I81 1.L113 1.I51 1.I81 C Shift Assignments>> C :: 176.545(D) CA :: 56.664(D) CB :: 33.341(D) 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 :: 8.176(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.913(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.D119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.25 K 0.17 F 0.08 R 0.07 N 0.07 Y 0.06 HN Overlap>> 1.K19 1.R120 1.K19 1.R120 1.Q48 1.E76 1.Q48 1.E76 C Shift Assignments>> C :: 176.774(D) CA :: 54.378(D) CB :: 41.624(D) 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 :: 8.278(D) 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 :: 121.837(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.R120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.17 E 0.17 M 0.14 Q 0.13 K 0.12 V 0.02 I 0.01 HN Overlap>> 1.K19 1.K19 1.D119 1.Q48 1.E76 1.D119 1.Q48 1.E76 C Shift Assignments>> C :: 177.300(D) CA :: 56.645(D) CB :: 30.947(D) 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 :: 8.283(D) 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 :: 121.858(D) 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(D) 1.G121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 R 0.02 HN Overlap>> 1.G97 1.G64 1.G97 1.G64 C Shift Assignments>> C :: 174.259(D) CA :: 45.512(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.432(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.868(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.A122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.76 M 0.2 L 0.01 C Shift Assignments>> C :: 178.191(D) CA :: 52.540(D) CB :: 19.820(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.083(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.084(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.K123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 M 0.24 Q 0.21 R 0.09 W 0.09 E 0.05 V 0.03 HN Overlap>> 1.E162 1.E162 C Shift Assignments>> C :: 176.935(D) CA :: 56.645(D) CB :: 33.137(D) 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 :: 8.287(D) 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 :: 121.664(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.I124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.48 Y 0.24 F 0.23 E 0.02 HN Overlap>> 1.W74 1.W74 C Shift Assignments>> C :: 177.750(D) CA :: 61.148(D) CB :: 38.750(D) 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 :: 8.172(D) 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 :: 123.422(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(D) 1.V125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.32 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 HN Overlap>> 1.A140 1.A140 C Shift Assignments>> C :: 176.915(D) CA :: 62.389(D) CB :: 33.085(D) 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 :: 8.150(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.856(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.G126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.09 R 0.03 C Shift Assignments>> C :: 174.442(D) CA :: 45.365(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.314(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.116(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.S127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T90 1.T90 C Shift Assignments>> C :: 174.914(D) CA :: 58.379(D) CB :: 64.042(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.124(D) 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 :: 116.139(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.W128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.19 E 0.19 R 0.17 Q 0.15 K 0.12 M 0.07 I 0.04 V 0.02 HN Overlap>> 1.I21 1.I21 C Shift Assignments>> C :: 176.809(D) CA :: 57.640(D) CB :: 30.042(D) 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 :: 8.177(D) 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 :: 123.291(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(D) 1.S129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.301(D) CA :: 58.332(D) CB :: 64.200(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.136(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.082(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.T130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.987(D) CA :: 61.892(D) CB :: 69.936(D) 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 :: 8.129(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.332(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.D131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 L 0.25 K 0.18 F 0.08 R 0.08 Y 0.06 N 0.05 C Shift Assignments>> C :: 177.042(D) CA :: 54.598(D) CB :: 41.696(D) 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 :: 8.322(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.338(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.G132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.350(D) CA :: 45.596(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.211(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.195(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.Y133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 F 0.32 I 0.15 D 0.05 L 0.04 E 0.03 N 0.01 C Shift Assignments>> C :: 176.540(D) CA :: 58.156(D) CB :: 39.218(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.062(D) 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 :: 120.608(D) Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(D) 1.E134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 E 0.19 W 0.19 Q 0.16 M 0.1 K 0.1 I 0.02 V 0.01 HN Overlap>> 1.M30 1.E139 1.M30 1.E139 1.D68 1.D68 C Shift Assignments>> C :: 176.549(D) CA :: 56.829(D) CB :: 30.401(D) 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 :: 8.406(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.828(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.F135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.33 Y 0.32 I 0.11 D 0.07 L 0.07 K 0.03 N 0.01 E 0.01 HN Overlap>> 1.Y47 1.Y114 1.F49 1.Y47 1.Y114 1.F49 C Shift Assignments>> C :: 176.356(D) CA :: 57.898(D) CB :: 39.733(D) 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 :: 8.040(D) 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 :: 120.739(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.E136 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.17 Q 0.14 M 0.14 K 0.11 V 0.01 I 0.01 HN Overlap>> 1.R163 1.R163 C Shift Assignments>> C :: 176.826(D) CA :: 56.548(D) CB :: 30.802(D) 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 :: 8.364(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.554(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.S137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S31 1.S31 C Shift Assignments>> C :: 175.305(D) CA :: 58.389(D) CB :: 64.175(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.292(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.100(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.S138 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.120(D) CA :: 58.766(D) CB :: 64.083(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.409(D) 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 :: 118.518(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.E139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.15 M 0.11 K 0.09 I 0.01 V 0.01 HN Overlap>> 1.M30 1.M30 1.E134 1.D68 1.E134 1.D68 C Shift Assignments>> C :: 176.641(D) CA :: 56.607(D) CB :: 30.553(D) 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 :: 8.390(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.736(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.A140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 M 0.21 L 0.01 HN Overlap>> 1.L57 1.L57 1.V125 1.V125 C Shift Assignments>> C :: 178.035(D) CA :: 52.692(D) CB :: 19.697(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.190(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.819(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.V141 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 P 0.33 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 C Shift Assignments>> C :: 176.715(D) CA :: 62.404(D) CB :: 32.929(D) 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 :: 8.000(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.985(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.V142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.3 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 C Shift Assignments>> C :: 176.233(D) CA :: 62.262(D) CB :: 33.072(D) 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 :: 8.119(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.620(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.D143 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.25 L 0.25 K 0.18 R 0.08 F 0.08 Y 0.06 N 0.06 C Shift Assignments>> C :: 177.019(D) CA :: 54.481(D) CB :: 41.739(D) 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 :: 8.389(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.569(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.G144 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.08 R 0.02 HN Overlap>> 1.G111 1.G111 C Shift Assignments>> C :: 174.435(D) CA :: 45.651(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.250(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.435(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.K145 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.24 K 0.24 M 0.24 W 0.07 R 0.07 E 0.05 V 0.04 HN Overlap>> 1.K89 1.V39 1.K159 1.V164 1.F86 1.K13 1.F77 1.K89 1.V39 1.K159 1.V164 1.F86 1.K13 1.F77 C Shift Assignments>> C :: 176.801(D) CA :: 56.826(D) CB :: 33.429(D) 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 :: 8.105(D) 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 :: 121.362(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.F146 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.32 I 0.1 D 0.08 L 0.07 K 0.03 N 0.02 E 0.01 HN Overlap>> 1.F25 1.E72 1.F25 1.E72 C Shift Assignments>> C :: 176.287(D) CA :: 57.699(D) CB :: 39.667(D) 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 :: 8.305(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.495(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.V147 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 P 0.32 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 HN Overlap>> 1.L177 1.L177 C Shift Assignments>> C :: 176.758(D) CA :: 62.393(D) CB :: 33.093(D) 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 :: 7.984(D) 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 :: 122.076(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.G148 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.269(D) CA :: 45.548(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.065(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.426(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.L149 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 R 0.24 K 0.14 D 0.13 F 0.06 Y 0.05 G 0.02 N 0.01 HN Overlap>> 1.V91 1.V91 1.L93 1.L93 C Shift Assignments>> C :: 177.678(D) CA :: 55.318(D) CB :: 42.800(D) 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 :: 8.083(D) 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 :: 122.428(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.A150 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.77 M 0.21 HN Overlap>> 1.E82 1.E82 C Shift Assignments>> C :: 178.069(D) CA :: 52.607(D) CB :: 19.379(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.352(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.479(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.L151 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.29 R 0.23 K 0.16 D 0.13 F 0.07 Y 0.05 G 0.01 N 0.01 HN Overlap>> 1.V17 1.Q48 1.E76 1.V17 1.Q48 1.E76 C Shift Assignments>> C :: 177.608(D) CA :: 55.497(D) CB :: 42.683(D) 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 :: 8.134(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.826(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.D152 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.22 K 0.14 N 0.1 F 0.09 Y 0.07 R 0.04 HN Overlap>> 1.E59 1.E174 1.E28 1.E59 1.E174 1.E28 C Shift Assignments>> C :: 176.735(D) CA :: 54.242(D) CB :: 41.224(D) 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 :: 8.389(D) 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 :: 121.221(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.L153 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.21 K 0.18 D 0.14 F 0.07 Y 0.05 N 0.01 G 0.01 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 177.784(D) CA :: 55.481(D) CB :: 42.523(D) 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 :: 8.047(D) 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 :: 122.315(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.D154 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.24 K 0.17 F 0.09 Y 0.07 N 0.07 R 0.06 HN Overlap>> 1.Q156 1.Q156 C Shift Assignments>> C :: 176.663(D) CA :: 54.515(D) CB :: 41.518(D) 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 :: 8.354(D) 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 :: 120.712(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.N155 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.43 D 0.27 Y 0.1 F 0.09 L 0.06 HN Overlap>> 1.E42 1.E42 1.N71 1.N71 C Shift Assignments>> C :: 175.991(D) CA :: 53.465(D) CB :: 39.230(D) 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 :: 8.290(D) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.334(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(D) 1.Q156 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 E 0.17 W 0.17 K 0.16 R 0.16 M 0.06 I 0.02 L 0.01 HN Overlap>> 1.D154 1.D154 C Shift Assignments>> C :: 176.698(D) CA :: 56.275(D) CB :: 29.603(D) 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 :: 8.388(D) 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 :: 120.613(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(D) 1.S157 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S73 1.S73 C Shift Assignments>> C :: 175.586(D) CA :: 58.678(D) CB :: 64.083(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.308(D) 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 :: 116.788(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.G158 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.571(D) CA :: 45.614(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.429(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.444(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.K159 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.25 M 0.24 K 0.24 W 0.07 R 0.07 E 0.06 V 0.03 HN Overlap>> 1.K145 1.K89 1.V39 1.K145 1.K89 1.V39 1.F86 1.K13 1.F77 1.F86 1.K13 1.F77 C Shift Assignments>> C :: 177.498(D) CA :: 56.657(D) CB :: 33.515(D) 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 :: 8.188(D) 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 :: 121.393(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(D) 1.T160 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.823(D) CA :: 61.836(D) CB :: 70.137(D) 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 :: 8.183(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.195(D) Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(D) 1.D161 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.24 K 0.17 F 0.08 R 0.07 N 0.07 Y 0.06 HN Overlap>> 1.D32 1.D32 C Shift Assignments>> C :: 176.652(D) CA :: 54.437(D) CB :: 41.602(D) 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 :: 8.421(D) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 123.314(D) Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(D) 1.E162 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.18 Q 0.15 M 0.11 K 0.1 I 0.02 V 0.01 HN Overlap>> 1.K19 1.K123 1.K19 1.K123 C Shift Assignments>> C :: 177.017(D) CA :: 56.749(D) CB :: 30.589(D) 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 :: 8.356(D) 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 :: 121.714(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.R163 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 W 0.18 E 0.17 Q 0.14 M 0.14 K 0.11 V 0.01 I 0.01 HN Overlap>> 1.E136 1.E136 C Shift Assignments>> C :: 177.022(D) CA :: 56.548(D) CB :: 30.802(D) 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 :: 8.365(D) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.467(D) 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(D) 1.V164 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 P 0.31 W 0.04 I 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 E 0.01 HN Overlap>> 1.K145 1.V39 1.K145 1.V39 1.I171 1.I171 C Shift Assignments>> C :: 176.392(D) CA :: 62.300(D) CB :: 33.020(D) 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 :: 8.037(D) 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 :: 121.330(D) Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(D) 1.A165 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.77 M 0.21 C Shift Assignments>> C :: 178.211(D) CA :: 52.629(D) CB :: 19.290(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.223(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.636(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.A166 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.68 M 0.29 L 0.01 C Shift Assignments>> C :: 178.357(D) CA :: 53.430(D) CB :: 19.398(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.214(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.776(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.W167 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.18 E 0.18 Q 0.17 K 0.16 R 0.14 I 0.05 M 0.04 V 0.01 L 0.01 C Shift Assignments>> C :: 176.834(D) CA :: 57.718(D) CB :: 29.433(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.867(D) 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 :: 119.007(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(D) 1.L168 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 R 0.2 K 0.16 D 0.15 F 0.07 Y 0.05 N 0.01 G 0.01 C Shift Assignments>> C :: 177.459(D) CA :: 55.140(D) CB :: 42.566(D) 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 :: 7.756(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.186(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.A169 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 M 0.22 L 0.01 C Shift Assignments>> C :: 178.230(D) CA :: 52.793(D) CB :: 19.643(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.957(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.170(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.Q170 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 E 0.17 R 0.17 W 0.17 K 0.15 M 0.07 I 0.02 L 0.01 HN Overlap>> 1.Q46 1.Q46 C Shift Assignments>> C :: 176.386(D) CA :: 56.117(D) CB :: 29.736(D) 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 :: 8.194(D) 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 :: 119.598(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(D) 1.I171 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.45 F 0.26 Y 0.25 E 0.01 HN Overlap>> 1.V164 1.V164 C Shift Assignments>> C :: 176.051(D) CA :: 61.007(D) CB :: 39.135(D) 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 :: 7.962(D) 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 :: 121.364(D) Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(D) 1.A172 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.88 M 0.11 C Shift Assignments>> C :: 175.891(D) CA :: 50.815(D) CB :: 18.592(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.277(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.942(D) Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(D) 1.P173 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.44 V 0.44 I 0.05 W 0.03 C Shift Assignments>> C :: 177.354(D) CA :: 63.302(D) CB :: 32.282(D) Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) FLAG polypeptide(D) 1.E174 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 E 0.19 W 0.19 Q 0.16 K 0.1 M 0.09 I 0.02 V 0.01 HN Overlap>> 1.E28 1.D152 1.E28 1.D152 C Shift Assignments>> C :: 176.716(D) CA :: 57.012(D) CB :: 30.331(D) 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 :: 8.482(D) 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 :: 121.201(D) Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(D) 1.F175 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.29 I 0.1 L 0.09 D 0.08 K 0.06 N 0.01 HN Overlap>> 1.F94 1.F94 C Shift Assignments>> C :: 176.821(D) CA :: 57.810(D) CB :: 40.047(D) 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 :: 8.105(D) 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 :: 120.256(D) Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(D) 1.G176 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.08 R 0.02 HN Overlap>> 1.G83 1.G83 C Shift Assignments>> C :: 174.372(D) CA :: 45.631(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.340(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.592(D) Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(D) 1.L177 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 R 0.25 K 0.14 D 0.13 F 0.06 Y 0.04 G 0.02 N 0.01 HN Overlap>> 1.L84 1.L96 1.L84 1.L96 1.V147 1.V147 C Shift Assignments>> C :: 177.927(D) CA :: 55.326(D) CB :: 42.853(D) 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 :: 8.063(D) 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 :: 122.038(D) Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(D) 1.S178 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S87 1.S87 C Shift Assignments>> C :: 174.483(D) CA :: 58.310(D) CB :: 64.029(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.338(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.847(D) Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(D) 1.L179 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.34 L 0.24 K 0.13 F 0.09 Y 0.06 D 0.05 G 0.04 C Shift Assignments>> C :: 175.286(D) CA :: 57.284(D) CB :: 43.146(D) 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 :: 7.999(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 130.186(D) Ave N Shift Values>> N :: 121.98(4.07) ########################################################################### Overall Results: #Consistent: 1 #Clerical: 178 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 179 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 179 #Suspicious: 0 C Shift Results: #Consistent: 8 #Duplicate: 509 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 172 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 1 #Duplicate: 172 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K2 C = 176.796(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.6981e-01 1.K2 CA = 56.551(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.9780e-01 1.I3 C = 176.989(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.4885e-01 1.I3 CA = 61.399(D), Expected = 61.59, Std = 2.7800, ChiSquare = 9.4522e-01 1.I3 CB = 39.143(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.8764e-01 1.I3 H = 8.176(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.0582e-01 1.I3 N = 122.499(D), Expected = 121.60, Std = 4.7200, ChiSquare = 8.4894e-01 1.G4 C = 174.158(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.5150e-01 1.G4 CA = 45.487(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.1196e-01 1.G4 H = 8.393(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.4290e-01 1.G4 N = 113.499(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.0282e-01 1.L5 C = 177.279(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.8246e-01 1.L5 CA = 55.328(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8416e-01 1.L5 CB = 42.801(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.1676e-01 1.L5 H = 7.985(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.1770e-01 1.L5 N = 122.526(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.9328e-01 1.F6 C = 175.997(D), Expected = 175.49, Std = 2.1300, ChiSquare = 8.1186e-01 1.F6 CA = 57.617(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.1664e-01 1.F6 CB = 40.040(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.6481e-01 1.F6 H = 8.168(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.3345e-01 1.F6 N = 120.913(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.5745e-01 1.F7 C = 176.635(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.9088e-01 1.F7 CA = 57.955(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.1395e-01 1.F7 CB = 40.042(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.6403e-01 1.F7 H = 8.246(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.1410e-01 1.F7 N = 122.468(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.7057e-01 1.G8 C = 174.537(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.9781e-01 1.G8 CA = 45.627(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3433e-01 1.G8 H = 8.062(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.0716e-01 1.G8 N = 110.508(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.8914e-01 1.S9 C = 175.080(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.5055e-01 1.S9 CA = 58.529(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.8457e-01 1.S9 CB = 64.246(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.7635e-01 1.S9 H = 8.241(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.3701e-01 1.S9 N = 116.209(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.8162e-01 1.N10 C = 176.000(D), Expected = 175.16, Std = 1.7600, ChiSquare = 6.3317e-01 1.N10 CA = 53.492(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.7451e-01 1.N10 CB = 39.110(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.0042e-01 1.N10 H = 8.625(D), Expected = 8.37, Std = 0.6500, ChiSquare = 6.9483e-01 1.N10 N = 121.604(D), Expected = 119.13, Std = 4.4200, ChiSquare = 5.7566e-01 1.T11 C = 175.674(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.5073e-01 1.T11 CA = 62.003(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.5690e-01 1.T11 CB = 70.119(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.7812e-01 1.T11 H = 8.067(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.4335e-01 1.T11 N = 113.342(D), Expected = 115.70, Std = 5.0500, ChiSquare = 6.4055e-01 1.G12 C = 174.548(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.9343e-01 1.G12 CA = 45.600(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.4920e-01 1.G12 H = 8.399(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.3645e-01 1.G12 N = 111.692(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.7786e-01 1.K13 C = 177.429(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.3644e-01 1.K13 CA = 56.657(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3518e-01 1.K13 CB = 33.151(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.6442e-01 1.K13 H = 8.172(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.4021e-01 1.K13 N = 121.446(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.4452e-01 1.T14 C = 175.096(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.8289e-01 1.T14 CA = 61.917(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.3174e-01 1.T14 CB = 70.227(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.2987e-01 1.T14 H = 8.184(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.8968e-01 1.T14 N = 115.847(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.7678e-01 1.R15 C = 176.651(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.4058e-01 1.R15 CA = 56.219(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.6165e-01 1.R15 CB = 31.217(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.5300e-01 1.R15 H = 8.381(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.1421e-01 1.R15 N = 124.389(D), Expected = 120.61, Std = 3.9000, ChiSquare = 3.3256e-01 1.K16 C = 177.034(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.7948e-01 1.K16 CA = 56.569(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.0413e-01 1.K16 CB = 33.335(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.8822e-01 1.K16 H = 8.385(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.9655e-01 1.K16 N = 124.076(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.7802e-01 1.V17 C = 176.332(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.5181e-01 1.V17 CA = 62.053(D), Expected = 62.48, Std = 3.0400, ChiSquare = 8.8830e-01 1.V17 CB = 33.182(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.8462e-01 1.V17 H = 8.123(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.1404e-01 1.V17 N = 121.887(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.6124e-01 1.A18 C = 178.094(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.9272e-01 1.A18 CA = 52.533(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.6085e-01 1.A18 CB = 19.757(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.4319e-01 1.A18 H = 8.346(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.0775e-01 1.A18 N = 128.511(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.5349e-01 1.K19 C = 177.153(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.3533e-01 1.K19 CA = 56.645(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3094e-01 1.K19 CB = 33.420(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.5365e-01 1.K19 H = 8.296(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.0547e-01 1.K19 N = 121.808(D), Expected = 121.16, Std = 4.1100, ChiSquare = 8.7472e-01 1.S20 C = 175.019(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.7744e-01 1.S20 CA = 58.210(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.6516e-01 1.S20 CB = 64.050(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.7348e-01 1.S20 H = 8.321(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.6012e-01 1.S20 N = 117.647(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.3309e-01 1.I21 C = 176.637(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.7523e-01 1.I21 CA = 61.181(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8304e-01 1.I21 CB = 38.917(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.7190e-01 1.I21 H = 8.157(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.8466e-01 1.I21 N = 123.197(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.3510e-01 1.K22 C = 176.913(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.2511e-01 1.K22 CA = 56.455(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.6414e-01 1.K22 CB = 33.280(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.1083e-01 1.K22 H = 8.298(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.0300e-01 1.K22 N = 126.002(D), Expected = 121.16, Std = 4.1100, ChiSquare = 2.3876e-01 1.K23 C = 176.803(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.6712e-01 1.K23 CA = 56.511(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.8375e-01 1.K23 CB = 33.405(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.5972e-01 1.K23 H = 8.303(D), Expected = 8.22, Std = 0.6400, ChiSquare = 8.9681e-01 1.K23 N = 124.046(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.8256e-01 1.R24 C = 176.542(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.8079e-01 1.R24 CA = 56.271(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.7814e-01 1.R24 CB = 31.370(D), Expected = 30.66, Std = 1.7700, ChiSquare = 6.8832e-01 1.R24 H = 8.290(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.3359e-01 1.R24 N = 122.968(D), Expected = 120.61, Std = 3.9000, ChiSquare = 5.4543e-01 1.F25 C = 176.123(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.6633e-01 1.F25 CA = 57.699(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.4005e-01 1.F25 CB = 40.055(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.5895e-01 1.F25 H = 8.322(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.9464e-01 1.F25 N = 121.540(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.3886e-01 1.D26 C = 176.328(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.6305e-01 1.D26 CA = 54.421(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.6240e-01 1.D26 CB = 41.638(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7434e-01 1.D26 H = 8.436(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.5247e-01 1.D26 N = 122.221(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.2259e-01 1.D27 C = 176.977(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.4871e-01 1.D27 CA = 54.460(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.7721e-01 1.D27 CB = 41.637(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7474e-01 1.D27 H = 8.266(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.1060e-01 1.D27 N = 120.870(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.7341e-01 1.E28 C = 177.395(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.2558e-01 1.E28 CA = 57.000(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.4791e-01 1.E28 CB = 30.399(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.5809e-01 1.E28 H = 8.443(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.6591e-01 1.E28 N = 121.297(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.6685e-01 1.T29 C = 175.451(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.3637e-01 1.T29 CA = 62.207(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.8328e-01 1.T29 CB = 70.123(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.7632e-01 1.T29 H = 8.215(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.2931e-01 1.T29 N = 114.563(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.2186e-01 1.M30 C = 176.862(D), Expected = 176.30, Std = 2.1300, ChiSquare = 7.9190e-01 1.M30 CA = 55.799(D), Expected = 56.16, Std = 2.3400, ChiSquare = 8.7739e-01 1.M30 CB = 33.225(D), Expected = 32.90, Std = 2.2300, ChiSquare = 8.8413e-01 1.M30 H = 8.340(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.9393e-01 1.M30 N = 122.832(D), Expected = 120.10, Std = 3.8800, ChiSquare = 4.8136e-01 1.S31 C = 174.971(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.9879e-01 1.S31 CA = 58.612(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.8419e-01 1.S31 CB = 64.093(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.5196e-01 1.S31 H = 8.262(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.6398e-01 1.S31 N = 117.087(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.4207e-01 1.D32 C = 176.567(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.2932e-01 1.D32 CA = 54.437(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.6847e-01 1.D32 CB = 41.602(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8911e-01 1.D32 H = 8.429(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.6211e-01 1.D32 N = 123.252(D), Expected = 120.73, Std = 4.2000, ChiSquare = 5.4819e-01 1.A33 C = 178.128(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.8040e-01 1.A33 CA = 52.784(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.5517e-01 1.A33 CB = 19.711(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.6111e-01 1.A33 H = 8.132(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0977e-01 1.A33 N = 123.901(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.5609e-01 1.L34 C = 177.700(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.2688e-01 1.L34 CA = 55.474(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.3653e-01 1.L34 CB = 42.629(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.8925e-01 1.L34 H = 8.144(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.0692e-01 1.L34 N = 121.144(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.3726e-01 1.N35 C = 175.823(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.0639e-01 1.N35 CA = 53.313(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.5191e-01 1.N35 CB = 39.084(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.1172e-01 1.N35 H = 8.371(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.9877e-01 1.N35 N = 120.159(D), Expected = 119.13, Std = 4.4200, ChiSquare = 8.1591e-01 1.V36 C = 176.277(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.7246e-01 1.V36 CA = 62.424(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.8530e-01 1.V36 CB = 33.013(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.5337e-01 1.V36 H = 7.962(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.4410e-01 1.V36 N = 119.508(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.6049e-01 1.N37 C = 175.594(D), Expected = 175.16, Std = 1.7600, ChiSquare = 8.0522e-01 1.N37 CA = 53.398(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.8684e-01 1.N37 CB = 39.311(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.1457e-01 1.N37 H = 8.440(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.1424e-01 1.N37 N = 122.082(D), Expected = 119.13, Std = 4.4200, ChiSquare = 5.0421e-01 1.R38 C = 176.759(D), Expected = 176.49, Std = 2.1600, ChiSquare = 9.0089e-01 1.R38 CA = 56.340(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.0018e-01 1.R38 CB = 30.996(D), Expected = 30.66, Std = 1.7700, ChiSquare = 8.4944e-01 1.R38 H = 8.204(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.5216e-01 1.R38 N = 122.038(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.1425e-01 1.V39 C = 176.713(D), Expected = 175.69, Std = 2.0300, ChiSquare = 6.1430e-01 1.V39 CA = 62.448(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.9160e-01 1.V39 CB = 33.040(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.4230e-01 1.V39 H = 8.143(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.3598e-01 1.V39 N = 121.321(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.5161e-01 1.S40 C = 174.983(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.9344e-01 1.S40 CA = 58.252(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.8076e-01 1.S40 CB = 64.281(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.5932e-01 1.S40 H = 8.383(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.8076e-01 1.S40 N = 119.898(D), Expected = 116.30, Std = 3.9500, ChiSquare = 3.6236e-01 1.A41 C = 178.371(D), Expected = 177.80, Std = 2.1800, ChiSquare = 7.9338e-01 1.A41 CA = 53.125(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.8644e-01 1.A41 CB = 19.717(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.5876e-01 1.A41 H = 8.350(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.0259e-01 1.A41 N = 126.509(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.7550e-01 1.E42 C = 176.817(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.5729e-01 1.E42 CA = 56.839(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.9078e-01 1.E42 CB = 30.355(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.7691e-01 1.E42 H = 8.318(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.7123e-01 1.E42 N = 119.321(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.1191e-01 1.D43 C = 176.583(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.2214e-01 1.D43 CA = 54.489(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.8822e-01 1.D43 CB = 41.568(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.0323e-01 1.D43 H = 8.185(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.9920e-01 1.D43 N = 121.017(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.4552e-01 1.F44 C = 176.203(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.3782e-01 1.F44 CA = 57.861(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.8669e-01 1.F44 CB = 39.882(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.7341e-01 1.F44 H = 8.023(D), Expected = 8.42, Std = 0.7400, ChiSquare = 5.9162e-01 1.F44 N = 120.414(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.4736e-01 1.A45 C = 178.035(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.1416e-01 1.A45 CA = 52.692(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.2028e-01 1.A45 CB = 19.697(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.6661e-01 1.A45 H = 8.194(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.9202e-01 1.A45 N = 124.990(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.3431e-01 1.Q46 C = 176.331(D), Expected = 176.39, Std = 1.9600, ChiSquare = 9.7599e-01 1.Q46 CA = 56.302(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.8455e-01 1.Q46 CB = 29.709(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.5722e-01 1.Q46 H = 8.168(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.3316e-01 1.Q46 N = 119.576(D), Expected = 119.92, Std = 4.0100, ChiSquare = 9.3164e-01 1.Y47 C = 176.356(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.0927e-01 1.Y47 CA = 57.774(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.2576e-01 1.Y47 CB = 38.940(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.2141e-01 1.Y47 H = 8.039(D), Expected = 8.37, Std = 0.7500, ChiSquare = 6.5897e-01 1.Y47 N = 120.792(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.9966e-01 1.Q48 C = 175.998(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.4148e-01 1.Q48 CA = 56.275(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.7482e-01 1.Q48 CB = 29.721(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.5259e-01 1.Q48 H = 8.242(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.7169e-01 1.Q48 N = 121.796(D), Expected = 119.92, Std = 4.0100, ChiSquare = 6.3991e-01 1.F49 C = 175.958(D), Expected = 175.49, Std = 2.1300, ChiSquare = 8.2609e-01 1.F49 CA = 57.705(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.4177e-01 1.F49 CB = 39.733(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.1529e-01 1.F49 H = 8.032(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.0005e-01 1.F49 N = 120.847(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.7004e-01 1.L50 C = 177.277(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.8322e-01 1.L50 CA = 55.318(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8059e-01 1.L50 CB = 42.824(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.0716e-01 1.L50 H = 8.146(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.0936e-01 1.L50 N = 123.883(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.4009e-01 1.I51 C = 176.635(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.7598e-01 1.I51 CA = 61.193(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8644e-01 1.I51 CB = 38.594(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.9466e-01 1.I51 H = 8.129(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.5362e-01 1.I51 N = 122.968(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.7195e-01 1.L52 C = 178.208(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.5362e-01 1.L52 CA = 55.248(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.5566e-01 1.L52 CB = 42.627(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.9010e-01 1.L52 H = 8.290(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.1424e-01 1.L52 N = 126.825(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.3388e-01 1.G53 C = 174.293(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.9624e-01 1.G53 CA = 45.358(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.8427e-01 1.G53 H = 8.324(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.8275e-01 1.G53 N = 110.183(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4926e-01 1.T54 C = 173.620(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.8614e-01 1.T54 CA = 59.927(D), Expected = 62.15, Std = 2.7200, ChiSquare = 4.1377e-01 1.T54 CB = 69.854(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.9983e-01 1.T54 H = 8.070(D), Expected = 8.27, Std = 0.6200, ChiSquare = 7.4701e-01 1.T54 N = 115.869(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.7330e-01 1.P55 C = 177.547(D), Expected = 176.70, Std = 1.6900, ChiSquare = 6.1624e-01 1.P55 CA = 63.508(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.9908e-01 1.T56 C = 175.237(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.2342e-01 1.T56 CA = 61.906(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.2852e-01 1.T56 CB = 70.144(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.6687e-01 1.T56 H = 8.221(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.3701e-01 1.T56 N = 115.024(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.9351e-01 1.L57 C = 178.258(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.3772e-01 1.L57 CA = 55.517(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.5201e-01 1.L57 CB = 42.652(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.7949e-01 1.L57 H = 8.268(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.4113e-01 1.L57 N = 124.897(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.7355e-01 1.G58 C = 174.712(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.2905e-01 1.G58 CA = 45.462(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.2594e-01 1.G58 H = 8.489(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.4042e-01 1.G58 N = 110.608(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.7075e-01 1.E59 C = 177.615(D), Expected = 176.93, Std = 2.1100, ChiSquare = 7.4545e-01 1.E59 CA = 56.960(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.3363e-01 1.E59 CB = 30.580(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.8165e-01 1.E59 H = 8.331(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.8823e-01 1.E59 N = 121.130(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.0268e-01 1.G60 C = 174.407(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.4996e-01 1.G60 CA = 45.445(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.3545e-01 1.G60 H = 8.465(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.6586e-01 1.G60 N = 110.295(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.2849e-01 1.E61 C = 176.853(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.7089e-01 1.E61 CA = 56.325(D), Expected = 57.42, Std = 2.1900, ChiSquare = 6.1707e-01 1.E61 CB = 30.837(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.7679e-01 1.E61 H = 8.175(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.8678e-01 1.E61 N = 120.892(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.5406e-01 1.L62 C = 175.842(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.8939e-01 1.L62 CA = 53.277(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.8293e-01 1.L62 CB = 41.774(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.4864e-01 1.L62 H = 8.304(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.9718e-01 1.L62 N = 124.229(D), Expected = 121.98, Std = 4.0700, ChiSquare = 5.8055e-01 1.P63 C = 177.962(D), Expected = 176.70, Std = 1.6900, ChiSquare = 4.5522e-01 1.P63 CA = 63.473(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.1599e-01 1.G64 C = 174.523(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.0338e-01 1.G64 CA = 45.512(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9802e-01 1.G64 H = 8.432(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.0106e-01 1.G64 N = 109.930(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.9628e-01 1.L65 C = 178.186(D), Expected = 176.97, Std = 2.0900, ChiSquare = 5.6069e-01 1.L65 CA = 55.310(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.7773e-01 1.L65 CB = 42.859(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.9263e-01 1.L65 H = 8.119(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.7652e-01 1.L65 N = 122.247(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.4769e-01 1.S66 C = 175.344(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.3798e-01 1.S66 CA = 58.536(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.8720e-01 1.S66 CB = 64.115(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.4098e-01 1.S66 H = 8.368(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.9989e-01 1.S66 N = 117.272(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.0562e-01 1.S67 C = 175.030(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.7257e-01 1.S67 CA = 58.650(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.6990e-01 1.S67 CB = 64.095(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.5096e-01 1.S67 H = 8.380(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.8458e-01 1.S67 N = 118.078(D), Expected = 116.30, Std = 3.9500, ChiSquare = 6.5262e-01 1.D68 C = 176.641(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.9616e-01 1.D68 CA = 54.635(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.5633e-01 1.D68 CB = 41.530(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.1918e-01 1.D68 H = 8.394(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.1060e-01 1.D68 N = 122.801(D), Expected = 120.73, Std = 4.2000, ChiSquare = 6.2195e-01 1.A69 C = 178.408(D), Expected = 177.80, Std = 2.1800, ChiSquare = 7.8032e-01 1.A69 CA = 52.945(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.1688e-01 1.A69 CB = 19.730(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.5368e-01 1.A69 H = 8.100(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.6763e-01 1.A69 N = 123.770(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.8396e-01 1.E70 C = 176.936(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.9773e-01 1.E70 CA = 56.839(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.9078e-01 1.E70 CB = 30.322(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.9107e-01 1.E70 H = 8.307(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.5686e-01 1.E70 N = 119.717(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.9356e-01 1.N71 C = 175.785(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.2250e-01 1.N71 CA = 53.424(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.9753e-01 1.N71 CB = 39.324(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.0912e-01 1.N71 H = 8.267(D), Expected = 8.37, Std = 0.6500, ChiSquare = 8.7409e-01 1.N71 N = 119.322(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.6535e-01 1.E72 C = 177.017(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.6711e-01 1.E72 CA = 56.749(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.5931e-01 1.E72 CB = 30.589(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.7789e-01 1.E72 H = 8.362(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.7123e-01 1.E72 N = 121.467(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.3066e-01 1.S73 C = 175.011(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.8099e-01 1.S73 CA = 58.678(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.5937e-01 1.S73 CB = 64.083(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.5695e-01 1.S73 H = 8.313(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.7041e-01 1.S73 N = 116.783(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.0268e-01 1.W74 C = 176.742(D), Expected = 176.10, Std = 1.8900, ChiSquare = 7.3410e-01 1.W74 CA = 57.617(D), Expected = 57.71, Std = 2.6500, ChiSquare = 9.7200e-01 1.W74 CB = 29.954(D), Expected = 30.16, Std = 2.1900, ChiSquare = 9.2506e-01 1.W74 H = 8.106(D), Expected = 8.35, Std = 0.8400, ChiSquare = 7.7145e-01 1.W74 N = 123.431(D), Expected = 121.87, Std = 4.5800, ChiSquare = 7.3323e-01 1.E75 C = 176.610(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.7946e-01 1.E75 CA = 56.642(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.2240e-01 1.E75 CB = 30.553(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.9294e-01 1.E75 H = 8.156(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.6293e-01 1.E75 N = 122.205(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.7858e-01 1.E76 C = 176.420(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.0901e-01 1.E76 CA = 56.660(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.2857e-01 1.E76 CB = 30.680(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.4025e-01 1.E76 H = 8.199(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.1720e-01 1.E76 N = 121.881(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.4415e-01 1.F77 C = 175.660(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.3639e-01 1.F77 CA = 57.481(D), Expected = 58.25, Std = 2.7300, ChiSquare = 7.7818e-01 1.F77 CB = 39.974(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.9061e-01 1.F77 H = 8.167(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.3243e-01 1.F77 N = 121.384(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.6813e-01 1.L78 C = 175.192(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.9493e-01 1.L78 CA = 52.760(D), Expected = 55.65, Std = 2.2100, ChiSquare = 1.9098e-01 1.L78 CB = 42.109(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.8841e-01 1.L78 H = 8.130(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.8988e-01 1.L78 N = 125.740(D), Expected = 121.98, Std = 4.0700, ChiSquare = 3.5557e-01 1.P79 C = 177.245(D), Expected = 176.70, Std = 1.6900, ChiSquare = 7.4708e-01 1.P79 CA = 63.018(D), Expected = 63.30, Std = 1.6400, ChiSquare = 8.6348e-01 1.K80 C = 177.164(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.3129e-01 1.K80 CA = 56.776(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.7731e-01 1.K80 CB = 33.061(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.0221e-01 1.K80 H = 8.450(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.1931e-01 1.K80 N = 123.117(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.3396e-01 1.I81 C = 176.584(D), Expected = 175.82, Std = 1.9500, ChiSquare = 6.9521e-01 1.I81 CA = 61.193(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.8644e-01 1.I81 CB = 38.917(D), Expected = 38.58, Std = 2.0900, ChiSquare = 8.7190e-01 1.I81 H = 8.167(D), Expected = 8.26, Std = 0.7100, ChiSquare = 8.9579e-01 1.I81 N = 122.905(D), Expected = 121.60, Std = 4.7200, ChiSquare = 7.8218e-01 1.E82 C = 177.288(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.6527e-01 1.E82 CA = 56.702(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.4302e-01 1.E82 CB = 30.682(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.3943e-01 1.E82 H = 8.458(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.4661e-01 1.E82 N = 125.474(D), Expected = 120.68, Std = 3.6800, ChiSquare = 1.9267e-01 1.G83 C = 174.422(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.4390e-01 1.G83 CA = 45.610(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.4368e-01 1.G83 H = 8.364(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.7413e-01 1.G83 N = 110.607(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.7094e-01 1.L84 C = 177.464(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.1315e-01 1.L84 CA = 55.326(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8344e-01 1.L84 CB = 42.853(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.9511e-01 1.L84 H = 8.055(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.9961e-01 1.L84 N = 121.946(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.9333e-01 1.D85 C = 176.463(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.7611e-01 1.D85 CA = 54.185(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.7326e-01 1.D85 CB = 41.634(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7597e-01 1.D85 H = 8.347(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.7621e-01 1.D85 N = 121.113(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.2734e-01 1.F86 C = 176.467(D), Expected = 175.49, Std = 2.1300, ChiSquare = 6.4646e-01 1.F86 CA = 57.905(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.9944e-01 1.F86 CB = 39.767(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.2852e-01 1.F86 H = 8.196(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.6212e-01 1.F86 N = 121.364(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.7190e-01 1.S87 C = 175.465(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.8888e-01 1.S87 CA = 58.774(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.2334e-01 1.S87 CB = 64.256(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.7147e-01 1.S87 H = 8.360(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.1011e-01 1.S87 N = 117.756(D), Expected = 116.30, Std = 3.9500, ChiSquare = 7.1242e-01 1.G88 C = 174.412(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.4794e-01 1.G88 CA = 45.618(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3928e-01 1.G88 H = 8.090(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.3549e-01 1.G88 N = 111.145(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.7344e-01 1.K89 C = 177.400(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.4657e-01 1.K89 CA = 56.657(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3518e-01 1.K89 CB = 33.515(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.1559e-01 1.K89 H = 8.172(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.4021e-01 1.K89 N = 121.446(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.4452e-01 1.T90 C = 175.119(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.7309e-01 1.T90 CA = 61.959(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.4402e-01 1.T90 CB = 70.206(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.3918e-01 1.T90 H = 8.207(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.1906e-01 1.T90 N = 116.109(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.3545e-01 1.V91 C = 176.094(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.4225e-01 1.V91 CA = 62.096(D), Expected = 62.48, Std = 3.0400, ChiSquare = 8.9948e-01 1.V91 CB = 33.137(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.0279e-01 1.V91 H = 8.096(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.8467e-01 1.V91 N = 122.534(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.6018e-01 1.A92 C = 177.719(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.7036e-01 1.A92 CA = 52.391(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.0892e-01 1.A92 CB = 19.723(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.5642e-01 1.A92 H = 8.258(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.2299e-01 1.A92 N = 127.883(D), Expected = 123.23, Std = 3.7000, ChiSquare = 2.0855e-01 1.L93 C = 177.486(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.0499e-01 1.L93 CA = 55.318(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8059e-01 1.L93 CB = 42.800(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.1717e-01 1.L93 H = 8.095(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.4750e-01 1.L93 N = 122.472(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.0378e-01 1.F94 C = 176.793(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.4071e-01 1.F94 CA = 57.656(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.2775e-01 1.F94 CB = 40.057(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.5817e-01 1.F94 H = 8.138(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.0314e-01 1.F94 N = 120.251(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.1636e-01 1.G95 C = 174.593(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.7560e-01 1.G95 CA = 45.638(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.2829e-01 1.G95 H = 8.393(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.4290e-01 1.G95 N = 110.825(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.3110e-01 1.L96 C = 178.496(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.6530e-01 1.L96 CA = 55.578(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.7401e-01 1.L96 CB = 42.641(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.8416e-01 1.L96 H = 8.148(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.1180e-01 1.L96 N = 122.065(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.8334e-01 1.G97 C = 174.523(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.0338e-01 1.G97 CA = 45.630(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3268e-01 1.G97 H = 8.431(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.0213e-01 1.G97 N = 109.930(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.9628e-01 1.D98 C = 176.821(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.1638e-01 1.D98 CA = 54.460(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.7721e-01 1.D98 CB = 41.637(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.7474e-01 1.D98 H = 8.261(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.0365e-01 1.D98 N = 121.083(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.3302e-01 1.Q99 C = 176.417(D), Expected = 176.39, Std = 1.9600, ChiSquare = 9.8901e-01 1.Q99 CA = 56.110(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.1586e-01 1.Q99 CB = 29.649(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.8049e-01 1.Q99 H = 8.337(D), Expected = 8.22, Std = 0.6200, ChiSquare = 8.5032e-01 1.Q99 N = 120.439(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.9702e-01 1.V100 C = 176.936(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.3935e-01 1.V100 CA = 62.481(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.9974e-01 1.V100 CB = 33.041(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.4189e-01 1.V100 H = 8.008(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.9123e-01 1.V100 N = 120.473(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.1219e-01 1.G101 C = 173.774(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.9094e-01 1.G101 CA = 45.215(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.3545e-01 1.G101 H = 8.309(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.6659e-01 1.G101 N = 112.520(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.4293e-01 1.Y102 C = 174.636(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.8994e-01 1.Y102 CA = 56.157(D), Expected = 58.02, Std = 2.6400, ChiSquare = 4.8039e-01 1.Y102 CB = 38.484(D), Expected = 39.16, Std = 2.2300, ChiSquare = 7.6178e-01 1.Y102 H = 8.082(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.0098e-01 1.Y102 N = 121.224(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.2627e-01 1.P103 C = 177.390(D), Expected = 176.70, Std = 1.6900, ChiSquare = 6.8306e-01 1.P103 CA = 63.372(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.6498e-01 1.E104 C = 176.871(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.7769e-01 1.E104 CA = 57.288(D), Expected = 57.42, Std = 2.1900, ChiSquare = 9.5194e-01 1.E104 CB = 30.241(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.2596e-01 1.E104 H = 8.554(D), Expected = 8.34, Std = 0.6100, ChiSquare = 7.2572e-01 1.E104 N = 121.351(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.5532e-01 1.N105 C = 175.608(D), Expected = 175.16, Std = 1.7600, ChiSquare = 7.9907e-01 1.N105 CA = 53.305(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.4863e-01 1.N105 CB = 39.197(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.6289e-01 1.N105 H = 8.345(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.6932e-01 1.N105 N = 118.880(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.5490e-01 1.Y106 C = 176.386(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.9820e-01 1.Y106 CA = 58.478(D), Expected = 58.02, Std = 2.6400, ChiSquare = 8.6227e-01 1.Y106 CB = 38.955(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.2676e-01 1.Y106 H = 8.060(D), Expected = 8.37, Std = 0.7500, ChiSquare = 6.7936e-01 1.Y106 N = 120.967(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.6990e-01 1.L107 C = 177.663(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.4021e-01 1.L107 CA = 55.525(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.5490e-01 1.L107 CB = 42.451(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.6526e-01 1.L107 H = 8.091(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.4268e-01 1.L107 N = 123.037(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.9509e-01 1.D108 C = 176.583(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.2214e-01 1.D108 CA = 54.489(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.8822e-01 1.D108 CB = 41.568(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.0323e-01 1.D108 H = 8.185(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.9920e-01 1.D108 N = 121.059(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.3756e-01 1.A109 C = 178.280(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.2573e-01 1.A109 CA = 52.940(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.1495e-01 1.A109 CB = 19.740(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.4979e-01 1.A109 H = 8.093(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.5846e-01 1.A109 N = 123.889(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.5864e-01 1.L110 C = 178.502(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.6355e-01 1.L110 CA = 55.668(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.9350e-01 1.L110 CB = 42.539(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.2760e-01 1.L110 H = 8.126(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.8501e-01 1.L110 N = 121.052(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.1964e-01 1.G111 C = 174.637(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.5829e-01 1.G111 CA = 45.651(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.2116e-01 1.G111 H = 8.264(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.1820e-01 1.G111 N = 109.450(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.1461e-01 1.E112 C = 177.013(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.6862e-01 1.E112 CA = 56.585(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.0300e-01 1.E112 CB = 30.598(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.7415e-01 1.E112 H = 8.216(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.3892e-01 1.E112 N = 121.026(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.2509e-01 1.L113 C = 177.538(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.8580e-01 1.L113 CA = 55.550(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.6391e-01 1.L113 CB = 42.544(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.2547e-01 1.L113 H = 8.190(D), Expected = 8.22, Std = 0.6500, ChiSquare = 9.6319e-01 1.L113 N = 122.963(D), Expected = 121.98, Std = 4.0700, ChiSquare = 8.0915e-01 1.Y114 C = 176.423(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.8468e-01 1.Y114 CA = 57.978(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.8731e-01 1.Y114 CB = 39.149(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.9606e-01 1.Y114 H = 8.087(D), Expected = 8.37, Std = 0.7500, ChiSquare = 7.0593e-01 1.Y114 N = 120.749(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.9303e-01 1.S115 C = 174.550(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.9078e-01 1.S115 CA = 58.233(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.7370e-01 1.S115 CB = 64.052(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.7248e-01 1.S115 H = 8.120(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.8394e-01 1.S115 N = 117.260(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.0798e-01 1.F116 C = 176.075(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.8359e-01 1.F116 CA = 58.271(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.9386e-01 1.F116 CB = 39.957(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.9726e-01 1.F116 H = 8.140(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.0515e-01 1.F116 N = 122.802(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.1337e-01 1.F117 C = 176.233(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.2722e-01 1.F117 CA = 57.949(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.1221e-01 1.F117 CB = 39.951(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.9961e-01 1.F117 H = 8.141(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.0615e-01 1.F117 N = 121.092(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.2338e-01 1.K118 C = 176.545(D), Expected = 176.46, Std = 2.0500, ChiSquare = 9.6693e-01 1.K118 CA = 56.664(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3765e-01 1.K118 CB = 33.341(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.8577e-01 1.K118 H = 8.176(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.4519e-01 1.K118 N = 122.913(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.6973e-01 1.D119 C = 176.774(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.3706e-01 1.D119 CA = 54.378(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.4609e-01 1.D119 CB = 41.624(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8006e-01 1.D119 H = 8.278(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.2731e-01 1.D119 N = 121.837(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.9211e-01 1.R120 C = 177.300(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.0766e-01 1.R120 CA = 56.645(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.9929e-01 1.R120 CB = 30.947(D), Expected = 30.66, Std = 1.7700, ChiSquare = 8.7119e-01 1.R120 H = 8.283(D), Expected = 8.24, Std = 0.6000, ChiSquare = 9.4287e-01 1.R120 N = 121.858(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.4897e-01 1.G121 C = 174.259(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.1012e-01 1.G121 CA = 45.512(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.9802e-01 1.G121 H = 8.432(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.0106e-01 1.G121 N = 109.868(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.9219e-01 1.A122 C = 178.191(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.5766e-01 1.A122 CA = 52.540(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.6344e-01 1.A122 CB = 19.820(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.1898e-01 1.A122 H = 8.083(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.4539e-01 1.A122 N = 124.084(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.1746e-01 1.K123 C = 176.935(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.1677e-01 1.K123 CA = 56.645(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3094e-01 1.K123 CB = 33.137(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.7028e-01 1.K123 H = 8.287(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.1662e-01 1.K123 N = 121.664(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.0240e-01 1.I124 C = 177.750(D), Expected = 175.82, Std = 1.9500, ChiSquare = 3.2230e-01 1.I124 CA = 61.148(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.7367e-01 1.I124 CB = 38.750(D), Expected = 38.58, Std = 2.0900, ChiSquare = 9.3517e-01 1.I124 H = 8.172(D), Expected = 8.26, Std = 0.7100, ChiSquare = 9.0136e-01 1.I124 N = 123.422(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.9948e-01 1.V125 C = 176.915(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.4621e-01 1.V125 CA = 62.389(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.7612e-01 1.V125 CB = 33.085(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.2391e-01 1.V125 H = 8.150(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.4368e-01 1.V125 N = 124.856(D), Expected = 121.02, Std = 4.9600, ChiSquare = 4.3929e-01 1.G126 C = 174.442(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.3584e-01 1.G126 CA = 45.365(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.8034e-01 1.G126 H = 8.314(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.7197e-01 1.G126 N = 113.116(D), Expected = 109.91, Std = 4.2900, ChiSquare = 4.5487e-01 1.S127 C = 174.914(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.2434e-01 1.S127 CA = 58.379(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.2821e-01 1.S127 CB = 64.042(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.7750e-01 1.S127 H = 8.124(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.8890e-01 1.S127 N = 116.139(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.6749e-01 1.W128 C = 176.809(D), Expected = 176.10, Std = 1.8900, ChiSquare = 7.0756e-01 1.W128 CA = 57.640(D), Expected = 57.71, Std = 2.6500, ChiSquare = 9.7893e-01 1.W128 CB = 30.042(D), Expected = 30.16, Std = 2.1900, ChiSquare = 9.5703e-01 1.W128 H = 8.177(D), Expected = 8.35, Std = 0.8400, ChiSquare = 8.3683e-01 1.W128 N = 123.291(D), Expected = 121.87, Std = 4.5800, ChiSquare = 7.5636e-01 1.S129 C = 175.301(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.5584e-01 1.S129 CA = 58.332(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.1061e-01 1.S129 CB = 64.200(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.9890e-01 1.S129 H = 8.136(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.0383e-01 1.S129 N = 117.082(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.4306e-01 1.T130 C = 174.987(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.2977e-01 1.T130 CA = 61.892(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.2443e-01 1.T130 CB = 69.936(D), Expected = 69.64, Std = 1.7000, ChiSquare = 8.6177e-01 1.T130 H = 8.129(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.2010e-01 1.T130 N = 115.332(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.4191e-01 1.D131 C = 177.042(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.2105e-01 1.D131 CA = 54.598(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.7037e-01 1.D131 CB = 41.696(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.5090e-01 1.D131 H = 8.322(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.8880e-01 1.D131 N = 122.338(D), Expected = 120.73, Std = 4.2000, ChiSquare = 7.0183e-01 1.G132 C = 174.350(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.7304e-01 1.G132 CA = 45.596(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.5141e-01 1.G132 H = 8.211(D), Expected = 8.34, Std = 0.7400, ChiSquare = 8.6161e-01 1.G132 N = 109.195(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.6763e-01 1.Y133 C = 176.540(D), Expected = 175.39, Std = 1.8900, ChiSquare = 5.4288e-01 1.Y133 CA = 58.156(D), Expected = 58.02, Std = 2.6400, ChiSquare = 9.5892e-01 1.Y133 CB = 39.218(D), Expected = 39.16, Std = 2.2300, ChiSquare = 9.7925e-01 1.Y133 H = 8.062(D), Expected = 8.37, Std = 0.7500, ChiSquare = 6.8132e-01 1.Y133 N = 120.608(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.6905e-01 1.E134 C = 176.549(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.5671e-01 1.E134 CA = 56.829(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.8727e-01 1.E134 CB = 30.401(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.5724e-01 1.E134 H = 8.406(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.1384e-01 1.E134 N = 122.828(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.5943e-01 1.F135 C = 176.356(D), Expected = 175.49, Std = 2.1300, ChiSquare = 6.8432e-01 1.F135 CA = 57.898(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.9741e-01 1.F135 CB = 39.733(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.1529e-01 1.F135 H = 8.040(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.0759e-01 1.F135 N = 120.739(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.9065e-01 1.E136 C = 176.826(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.6069e-01 1.E136 CA = 56.548(D), Expected = 57.42, Std = 2.1900, ChiSquare = 6.9050e-01 1.E136 CB = 30.802(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.9076e-01 1.E136 H = 8.364(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.6862e-01 1.E136 N = 122.554(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.1058e-01 1.S137 C = 175.305(D), Expected = 174.53, Std = 1.7300, ChiSquare = 6.5417e-01 1.S137 CA = 58.389(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.3196e-01 1.S137 CB = 64.175(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.1122e-01 1.S137 H = 8.292(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.9743e-01 1.S137 N = 117.100(D), Expected = 116.30, Std = 3.9500, ChiSquare = 8.3950e-01 1.S138 C = 175.120(D), Expected = 174.53, Std = 1.7300, ChiSquare = 7.3307e-01 1.S138 CA = 58.766(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.2634e-01 1.S138 CB = 64.083(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.5695e-01 1.S138 H = 8.409(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.4779e-01 1.S138 N = 118.518(D), Expected = 116.30, Std = 3.9500, ChiSquare = 5.7444e-01 1.E139 C = 176.641(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.9106e-01 1.E139 CA = 56.607(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.1046e-01 1.E139 CB = 30.553(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.9294e-01 1.E139 H = 8.390(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.3467e-01 1.E139 N = 122.736(D), Expected = 120.68, Std = 3.6800, ChiSquare = 5.7637e-01 1.A140 C = 178.035(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.1416e-01 1.A140 CA = 52.692(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.2028e-01 1.A140 CB = 19.697(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.6661e-01 1.A140 H = 8.190(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8670e-01 1.A140 N = 124.819(D), Expected = 123.23, Std = 3.7000, ChiSquare = 6.6759e-01 1.V141 C = 176.715(D), Expected = 175.69, Std = 2.0300, ChiSquare = 6.1361e-01 1.V141 CA = 62.404(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.8006e-01 1.V141 CB = 32.929(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.8800e-01 1.V141 H = 8.000(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.8294e-01 1.V141 N = 119.985(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.3471e-01 1.V142 C = 176.233(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.8909e-01 1.V142 CA = 62.262(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.4283e-01 1.V142 CB = 33.072(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.2922e-01 1.V142 H = 8.119(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.0968e-01 1.V142 N = 123.620(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.0014e-01 1.D143 C = 177.019(D), Expected = 176.41, Std = 1.7700, ChiSquare = 7.3080e-01 1.D143 CA = 54.481(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.8518e-01 1.D143 CB = 41.739(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.3384e-01 1.D143 H = 8.389(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.1756e-01 1.D143 N = 124.569(D), Expected = 120.73, Std = 4.2000, ChiSquare = 3.6069e-01 1.G144 C = 174.435(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.3866e-01 1.G144 CA = 45.651(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.2116e-01 1.G144 H = 8.250(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.0320e-01 1.G144 N = 109.435(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.1184e-01 1.K145 C = 176.801(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.6789e-01 1.K145 CA = 56.826(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.9504e-01 1.K145 CB = 33.429(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.5002e-01 1.K145 H = 8.105(D), Expected = 8.22, Std = 0.6400, ChiSquare = 8.5740e-01 1.K145 N = 121.362(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.6080e-01 1.F146 C = 176.287(D), Expected = 175.49, Std = 2.1300, ChiSquare = 7.0827e-01 1.F146 CA = 57.699(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.4005e-01 1.F146 CB = 39.667(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.8967e-01 1.F146 H = 8.305(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.7650e-01 1.F146 N = 121.495(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.4729e-01 1.V147 C = 176.758(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.9881e-01 1.V147 CA = 62.393(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.7717e-01 1.V147 CB = 33.093(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.2066e-01 1.V147 H = 7.984(D), Expected = 8.29, Std = 0.7100, ChiSquare = 6.6648e-01 1.V147 N = 122.076(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.3140e-01 1.G148 C = 174.269(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.0604e-01 1.G148 CA = 45.548(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.7799e-01 1.G148 H = 8.065(D), Expected = 8.34, Std = 0.7400, ChiSquare = 7.1017e-01 1.G148 N = 112.426(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.5755e-01 1.L149 C = 177.678(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.3479e-01 1.L149 CA = 55.318(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8059e-01 1.L149 CB = 42.800(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.1717e-01 1.L149 H = 8.083(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.3307e-01 1.L149 N = 122.428(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.1235e-01 1.A150 C = 178.069(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.0179e-01 1.A150 CA = 52.607(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.8836e-01 1.A150 CB = 19.379(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.9570e-01 1.A150 H = 8.352(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.0001e-01 1.A150 N = 125.479(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.4330e-01 1.L151 C = 177.608(D), Expected = 176.97, Std = 2.0900, ChiSquare = 7.6017e-01 1.L151 CA = 55.497(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.4481e-01 1.L151 CB = 42.683(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.6636e-01 1.L151 H = 8.134(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.9474e-01 1.L151 N = 121.826(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.6982e-01 1.D152 C = 176.735(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.5431e-01 1.D152 CA = 54.242(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.9468e-01 1.D152 CB = 41.224(D), Expected = 40.70, Std = 1.6700, ChiSquare = 7.5369e-01 1.D152 H = 8.389(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.1756e-01 1.D152 N = 121.221(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.0694e-01 1.L153 C = 177.784(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.9693e-01 1.L153 CA = 55.481(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.3904e-01 1.L153 CB = 42.523(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.3444e-01 1.L153 H = 8.047(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.9012e-01 1.L153 N = 122.315(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.3440e-01 1.D154 C = 176.663(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.8634e-01 1.D154 CA = 54.515(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.9810e-01 1.D154 CB = 41.518(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.2426e-01 1.D154 H = 8.354(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.6641e-01 1.D154 N = 120.712(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.9658e-01 1.N155 C = 175.991(D), Expected = 175.16, Std = 1.7600, ChiSquare = 6.3681e-01 1.N155 CA = 53.465(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.8561e-01 1.N155 CB = 39.230(D), Expected = 38.66, Std = 1.7800, ChiSquare = 7.4880e-01 1.N155 H = 8.290(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.0205e-01 1.N155 N = 119.334(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.6319e-01 1.Q156 C = 176.698(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.7513e-01 1.Q156 CA = 56.275(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.7482e-01 1.Q156 CB = 29.603(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.9847e-01 1.Q156 H = 8.388(D), Expected = 8.22, Std = 0.6200, ChiSquare = 7.8642e-01 1.Q156 N = 120.613(D), Expected = 119.92, Std = 4.0100, ChiSquare = 8.6279e-01 1.S157 C = 175.586(D), Expected = 174.53, Std = 1.7300, ChiSquare = 5.4159e-01 1.S157 CA = 58.678(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.5937e-01 1.S157 CB = 64.083(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.5695e-01 1.S157 H = 8.308(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.7684e-01 1.S157 N = 116.788(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.0168e-01 1.G158 C = 174.571(D), Expected = 174.04, Std = 1.9400, ChiSquare = 7.8431e-01 1.G158 CA = 45.614(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.4148e-01 1.G158 H = 8.429(D), Expected = 8.34, Std = 0.7400, ChiSquare = 9.0427e-01 1.G158 N = 111.444(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.2066e-01 1.K159 C = 177.498(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.1262e-01 1.K159 CA = 56.657(D), Expected = 56.84, Std = 2.2500, ChiSquare = 9.3518e-01 1.K159 CB = 33.515(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.1559e-01 1.K159 H = 8.188(D), Expected = 8.22, Std = 0.6400, ChiSquare = 9.6012e-01 1.K159 N = 121.393(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.5479e-01 1.T160 C = 174.823(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.0140e-01 1.T160 CA = 61.836(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.0810e-01 1.T160 CB = 70.137(D), Expected = 69.64, Std = 1.7000, ChiSquare = 7.7002e-01 1.T160 H = 8.183(D), Expected = 8.27, Std = 0.6200, ChiSquare = 8.8841e-01 1.T160 N = 115.195(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.2034e-01 1.D161 C = 176.652(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.9125e-01 1.D161 CA = 54.437(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.6847e-01 1.D161 CB = 41.602(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8911e-01 1.D161 H = 8.421(D), Expected = 8.33, Std = 0.5700, ChiSquare = 8.7316e-01 1.D161 N = 123.314(D), Expected = 120.73, Std = 4.2000, ChiSquare = 5.3840e-01 1.E162 C = 177.017(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.6711e-01 1.E162 CA = 56.749(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.5931e-01 1.E162 CB = 30.589(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.7789e-01 1.E162 H = 8.356(D), Expected = 8.34, Std = 0.6100, ChiSquare = 9.7907e-01 1.E162 N = 121.714(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.7873e-01 1.R163 C = 177.022(D), Expected = 176.49, Std = 2.1600, ChiSquare = 8.0545e-01 1.R163 CA = 56.548(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.6752e-01 1.R163 CB = 30.802(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.3606e-01 1.R163 H = 8.365(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.3497e-01 1.R163 N = 122.467(D), Expected = 120.61, Std = 3.9000, ChiSquare = 6.3396e-01 1.V164 C = 176.392(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.2948e-01 1.V164 CA = 62.300(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.5278e-01 1.V164 CB = 33.020(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.5050e-01 1.V164 H = 8.037(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.2159e-01 1.V164 N = 121.330(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.5016e-01 1.A165 C = 178.211(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.5046e-01 1.A165 CA = 52.629(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.9659e-01 1.A165 CB = 19.290(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.3303e-01 1.A165 H = 8.223(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.6942e-01 1.A165 N = 127.636(D), Expected = 123.23, Std = 3.7000, ChiSquare = 2.3373e-01 1.A166 C = 178.357(D), Expected = 177.80, Std = 2.1800, ChiSquare = 7.9833e-01 1.A166 CA = 53.430(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.9572e-01 1.A166 CB = 19.398(D), Expected = 18.90, Std = 1.8500, ChiSquare = 7.8778e-01 1.A166 H = 8.214(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8138e-01 1.A166 N = 123.776(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.8268e-01 1.W167 C = 176.834(D), Expected = 176.10, Std = 1.8900, ChiSquare = 6.9775e-01 1.W167 CA = 57.718(D), Expected = 57.71, Std = 2.6500, ChiSquare = 9.9759e-01 1.W167 CB = 29.433(D), Expected = 30.16, Std = 2.1900, ChiSquare = 7.3992e-01 1.W167 H = 7.867(D), Expected = 8.35, Std = 0.8400, ChiSquare = 5.6529e-01 1.W167 N = 119.007(D), Expected = 121.87, Std = 4.5800, ChiSquare = 5.3190e-01 1.L168 C = 177.459(D), Expected = 176.97, Std = 2.0900, ChiSquare = 8.1501e-01 1.L168 CA = 55.140(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.1749e-01 1.L168 CB = 42.566(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.1608e-01 1.L168 H = 7.756(D), Expected = 8.22, Std = 0.6500, ChiSquare = 4.7532e-01 1.L168 N = 123.186(D), Expected = 121.98, Std = 4.0700, ChiSquare = 7.6699e-01 1.A169 C = 178.230(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.4363e-01 1.A169 CA = 52.793(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.5860e-01 1.A169 CB = 19.643(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.8796e-01 1.A169 H = 7.957(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.8548e-01 1.A169 N = 124.170(D), Expected = 123.23, Std = 3.7000, ChiSquare = 7.9945e-01 1.Q170 C = 176.386(D), Expected = 176.39, Std = 1.9600, ChiSquare = 9.9837e-01 1.Q170 CA = 56.117(D), Expected = 56.62, Std = 2.1900, ChiSquare = 8.1834e-01 1.Q170 CB = 29.736(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.4681e-01 1.Q170 H = 8.194(D), Expected = 8.22, Std = 0.6200, ChiSquare = 9.6655e-01 1.Q170 N = 119.598(D), Expected = 119.92, Std = 4.0100, ChiSquare = 9.3600e-01 1.I171 C = 176.051(D), Expected = 175.82, Std = 1.9500, ChiSquare = 9.0570e-01 1.I171 CA = 61.007(D), Expected = 61.59, Std = 2.7800, ChiSquare = 8.3389e-01 1.I171 CB = 39.135(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.9059e-01 1.I171 H = 7.962(D), Expected = 8.26, Std = 0.7100, ChiSquare = 6.7469e-01 1.I171 N = 121.364(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.6012e-01 1.A172 C = 175.891(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.8120e-01 1.A172 CA = 50.815(D), Expected = 53.16, Std = 2.0600, ChiSquare = 2.5497e-01 1.A172 CB = 18.592(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.6777e-01 1.A172 H = 8.277(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9789e-01 1.A172 N = 128.942(D), Expected = 123.23, Std = 3.7000, ChiSquare = 1.2264e-01 1.P173 C = 177.354(D), Expected = 176.70, Std = 1.6900, ChiSquare = 6.9877e-01 1.P173 CA = 63.302(D), Expected = 63.30, Std = 1.6400, ChiSquare = 9.9903e-01 1.P173 CB = 32.282(D), Expected = 31.81, Std = 1.5400, ChiSquare = 7.5923e-01 1.E174 C = 176.716(D), Expected = 176.93, Std = 2.1100, ChiSquare = 9.1922e-01 1.E174 CA = 57.012(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.5221e-01 1.E174 CB = 30.331(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.8720e-01 1.E174 H = 8.482(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.1593e-01 1.E174 N = 121.201(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.8742e-01 1.F175 C = 176.821(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.3205e-01 1.F175 CA = 57.810(D), Expected = 58.25, Std = 2.7300, ChiSquare = 8.7196e-01 1.F175 CB = 40.047(D), Expected = 39.95, Std = 2.0400, ChiSquare = 9.6208e-01 1.F175 H = 8.105(D), Expected = 8.42, Std = 0.7400, ChiSquare = 6.7034e-01 1.F175 N = 120.256(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.1731e-01 1.G176 C = 174.372(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.6412e-01 1.G176 CA = 45.631(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.3213e-01 1.G176 H = 8.340(D), Expected = 8.34, Std = 0.7400, ChiSquare = 1.0000e+00 1.G176 N = 110.592(D), Expected = 109.91, Std = 4.2900, ChiSquare = 8.7369e-01 1.L177 C = 177.927(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.4703e-01 1.L177 CA = 55.326(D), Expected = 55.65, Std = 2.2100, ChiSquare = 8.8344e-01 1.L177 CB = 42.853(D), Expected = 42.37, Std = 1.8600, ChiSquare = 7.9511e-01 1.L177 H = 8.063(D), Expected = 8.22, Std = 0.6500, ChiSquare = 8.0914e-01 1.L177 N = 122.038(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.8863e-01 1.S178 C = 174.483(D), Expected = 174.53, Std = 1.7300, ChiSquare = 9.7833e-01 1.S178 CA = 58.310(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.0239e-01 1.S178 CB = 64.029(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.8403e-01 1.S178 H = 8.338(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.3829e-01 1.S178 N = 117.847(D), Expected = 116.30, Std = 3.9500, ChiSquare = 6.9532e-01 1.L179 C = 175.286(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.2039e-01 1.L179 CA = 57.284(D), Expected = 55.65, Std = 2.2100, ChiSquare = 4.5968e-01 1.L179 CB = 43.146(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.7653e-01 1.L179 H = 7.999(D), Expected = 8.22, Std = 0.6500, ChiSquare = 7.3386e-01 1.L179 N = 130.186(D), Expected = 121.98, Std = 4.0700, ChiSquare = 4.3777e-02