Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.4 L 0.3 G 0.09 D 0.05 K 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 170.3 CA :: 43.4(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.91(D) HA3 :: 3.91(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.8 CA :: 58.3(D) CB :: 64.0(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.72 HA :: 4.60(D) HB2 :: 3.91(D) HB3 :: 3.88(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 :: 115.9 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.6 CA :: 62.0(D) CB :: 69.8(D) CG2 :: 21.7 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 :: 8.34(D) HA :: 4.38(D) HB :: 4.24(D) HG21 :: 1.21(D) HG22 :: 1.21(D) HG23 :: 1.21(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 :: 116.1 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.78 A 0.21 C Shift Assignments>> C :: 175.8 CA :: 55.6(D) CB :: 33.0(D) CG :: 32.0 CE :: 16.9 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 :: 8.43(D) HA :: 4.46(D) HB2 :: 2.08(D) HB3 :: 1.98(D) HG2 :: 2.57(D) HG3 :: 2.52(D) HE1 :: 2.07 HE2 :: 2.07 HE3 :: 2.07 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 :: 122.9 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.77 M 0.21 HN Overlap>> 1.A67 1.A67 C Shift Assignments>> C :: 177.5 CA :: 52.6(D) CB :: 19.2(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.34(D) HA :: 4.30(D) HB1 :: 1.37(D) HB2 :: 1.37(D) HB3 :: 1.37(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.6 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.55 M 0.21 K 0.1 Q 0.07 I 0.04 C Shift Assignments>> C :: 176.2 CA :: 56.1(D) CB :: 30.6(D) CG :: 36.2 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 :: 8.22(D) HA :: 4.30(D) HB2 :: 2.03(D) HB3 :: 1.92(D) HG2 :: 2.25(D) HG3 :: 2.25(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 :: 119.9 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.58 M 0.2 K 0.08 I 0.06 Q 0.05 HN Overlap>> 1.K39 1.K39 C Shift Assignments>> C :: 176.0 CA :: 56.5(D) CB :: 30.7(D) CG :: 36.4 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 :: 8.47(D) HA :: 4.44(D) HB2 :: 2.10(D) HB3 :: 2.02(D) HG2 :: 2.30(D) HG3 :: 2.25(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 :: 122.4 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.9 CA :: 62.2(D) CB :: 33.3(D) CG1 :: 21.3 CG2 :: 21.4 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 :: 8.50(D) HA :: 4.21(D) HB :: 2.09(D) HG11 :: 0.94(D) HG12 :: 0.94(D) HG13 :: 0.94(D) HG21 :: 0.87(D) HG22 :: 0.87(D) HG23 :: 0.87(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 :: 123.4 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.3 CA :: 61.7(D) CB :: 33.0(D) CG1 :: 21.5 CG2 :: 21.3 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 :: 8.36(D) HA :: 4.43(D) HB :: 1.76(D) HG11 :: 0.61(D) HG12 :: 0.61(D) HG13 :: 0.61(D) HG21 :: 0.57(D) HG22 :: 0.57(D) HG23 :: 0.57(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 :: 126.8 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.74 A 0.13 I 0.12 C Shift Assignments>> C :: 173.4 CA :: 58.3(D) CB :: 35.1(D) CG1 :: 23.2 CG2 :: 19.8 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 :: 8.89(D) HA :: 4.98(D) HB :: 1.99(D) HG11 :: 0.92(D) HG12 :: 0.92(D) HG13 :: 0.92(D) HG21 :: 0.71(D) HG22 :: 0.71(D) HG23 :: 0.71(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 :: 119.7 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.7 CA :: 59.6(D) CB :: 35.1(D) CG1 :: 21.3 CG2 :: 21.3 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 :: 8.54(D) HA :: 5.00(D) HB :: 1.74(D) HG11 :: 0.76(D) HG12 :: 0.76(D) HG13 :: 0.76(D) HG21 :: 0.76(D) HG22 :: 0.76(D) HG23 :: 0.76(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 :: 118.7 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.74 M 0.22 L 0.02 C Shift Assignments>> C :: 178.6 CA :: 52.8(D) CB :: 19.9(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.76(D) HA :: 4.58(D) HB1 :: 1.59(D) HB2 :: 1.59(D) HB3 :: 1.59(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.5 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K13 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.81 R 0.13 M 0.03 C Shift Assignments>> C :: 174.7 CA :: 57.3(D) CB :: 33.8(D) CG :: 24.7 CD :: 28.9 CE :: 41.2 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.37(D) HA :: 3.85(D) HB2 :: 0.87(S) HB3 :: 0.75(S) HG2 :: 0.94(D) HG3 :: 0.89(D) HD2 :: 1.36(D) HD3 :: 1.28(D) HE2 :: 2.65(D) HE3 :: 2.65(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 :: 126.7 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.F14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.35 R 0.23 G 0.17 D 0.12 K 0.03 F 0.03 Y 0.02 N 0.01 C Shift Assignments>> C :: 173.6 CA :: 53.7(D) CB :: 43.7(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 :: 7.14(D) HA :: 4.81(D) HB2 :: 3.36(D) HB3 :: 2.51(D) HD1 :: 6.74 HD2 :: 6.74 HE1 :: 7.07 HE2 :: 7.07 HZ :: 7.12 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 :: 111.6 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.25 L 0.24 K 0.18 F 0.09 R 0.07 Y 0.07 N 0.06 HN Overlap>> 1.N70 1.N70 C Shift Assignments>> C :: 176.4 CA :: 54.7(D) CB :: 41.6(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 :: 8.36(D) HA :: 4.79(D) HB2 :: 2.77(D) HB3 :: 2.63(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 :: 117.4 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Y16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> F 0.28 Y 0.2 K 0.19 I 0.11 R 0.08 L 0.08 D 0.02 C Shift Assignments>> C :: 173.7 CA :: 59.5(D) CB :: 41.5(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 :: 8.85(D) HA :: 4.75(D) HB2 :: 2.94(D) HB3 :: 2.94(D) HD1 :: 7.06 HD2 :: 7.06 HE1 :: 6.89 HE2 :: 6.89 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 :: 121.0 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.5 CA :: 60.6(D) CB :: 32.3(D) CG1 :: 20.7 CG2 :: 20.8 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 :: 7.19(D) HA :: 4.15(D) HB :: 1.61(D) HG11 :: 0.85(D) HG12 :: 0.85(D) HG13 :: 0.85(D) HG21 :: 0.81(D) HG22 :: 0.81(D) HG23 :: 0.81(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 :: 129.1 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.68 M 0.27 L 0.02 C Shift Assignments>> C :: 179.1 CA :: 53.3(D) CB :: 19.9(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.64(D) HA :: 4.23(D) HB1 :: 1.29(D) HB2 :: 1.29(D) HB3 :: 1.29(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.9 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.4 Q 0.3 E 0.14 K 0.12 R 0.01 C Shift Assignments>> C :: 175.5 CA :: 55.1(D) CB :: 31.2(D) CG :: 33.8(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 :: 9.09(D) HA :: 4.31(D) HB2 :: 2.35(D) HB3 :: 2.21(D) HG2 :: 2.57(D) HG3 :: 2.49(D) HE21 :: 7.39(D) HE22 :: 6.91(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 :: 120.4 NE2 :: 114.2 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.72 Q 0.18 E 0.04 K 0.03 C Shift Assignments>> C :: 176.8 CA :: 53.9(D) CB :: 32.4(D) CG :: 33.2 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.21(D) HA :: 4.59(D) HB2 :: 2.36(D) HB3 :: 1.70(D) HG2 :: 2.25(D) HG3 :: 2.20(D) HE21 :: 7.50(D) HE22 :: 6.64(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 :: 114.5 NE2 :: 111.8 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.E21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.5 I 0.26 K 0.11 Q 0.05 M 0.04 C Shift Assignments>> C :: 176.9 CA :: 59.5(D) CB :: 29.7(D) CG :: 36.1 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 :: 8.98(D) HA :: 4.10(D) HB2 :: 2.13(D) HB3 :: 2.08(D) HG2 :: 2.37(D) HG3 :: 2.37(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 :: 121.6 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Q22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Q 0.36 K 0.33 R 0.12 E 0.11 M 0.03 I 0.01 C Shift Assignments>> C :: 176.7 CA :: 56.7(D) CB :: 28.0(D) CG :: 33.8(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 :: 8.46(D) HA :: 4.55(D) HB2 :: 2.39(D) HB3 :: 2.30(D) HG2 :: 2.37(D) HG3 :: 2.37(D) HE21 :: 7.47(D) HE22 :: 6.69(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 :: 113.6 NE2 :: 111.9 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.E23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.56 M 0.38 I 0.03 C Shift Assignments>> C :: 174.7 CA :: 55.6(D) CB :: 32.4(D) CG :: 37.2 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.73(D) HA :: 5.33(D) HB2 :: 2.58(D) HB3 :: 2.38(D) HG2 :: 2.34(D) HG3 :: 2.12(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 :: 120.2 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.69 L 0.27 A 0.03 C Shift Assignments>> C :: 174.3 CA :: 53.2(D) CB :: 46.5(D) CG :: 26.2 CD1 :: 24.1 CD2 :: 26.2 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 :: 7.91(D) HA :: 4.68(D) HB2 :: 1.55(D) HB3 :: 0.76(D) HG :: 1.59(D) HD11 :: 0.76(D) HD12 :: 0.76(D) HD13 :: 0.76(D) HD21 :: 0.65(D) HD22 :: 0.65(D) HD23 :: 0.65(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 :: 122.4 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.29 D 0.22 K 0.16 R 0.14 F 0.06 Y 0.04 N 0.04 G 0.01 C Shift Assignments>> C :: 176.8 CA :: 54.2(D) CB :: 42.3(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 :: 7.64(D) HA :: 5.15(D) HB2 :: 2.73(D) HB3 :: 2.57(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 :: 121.4 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.I26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> I 0.88 G 0.1 A 0.01 C Shift Assignments>> C :: 175.2 CA :: 59.7(D) CB :: 42.4(D) CG1 :: 25.9 CG2 :: 19.2 CD1 :: 13.1 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 :: 8.93(D) HA :: 5.12(D) HB :: 1.88(D) HG12 :: 1.78(D) HG13 :: 1.48(D) HG21 :: 0.91(D) HG22 :: 0.91(D) HG23 :: 0.91(D) HD11 :: 0.91(D) HD12 :: 0.91(D) HD13 :: 0.91(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 :: 115.6 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.76 R 0.16 G 0.03 A 0.01 M 0.01 C Shift Assignments>> C :: 175.3 CA :: 52.9(D) CB :: 35.4(D) CG :: 24.5 CD :: 28.6 CE :: 42.0 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 :: 8.94(D) HA :: 5.09(D) HB2 :: 1.78(D) HB3 :: 1.68(D) HG2 :: 1.48(D) HG3 :: 1.48(D) HD2 :: 1.72(D) HD3 :: 1.66(D) HE2 :: 3.04(D) HE3 :: 3.01(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 :: 123.0 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.69 R 0.23 M 0.05 G 0.01 C Shift Assignments>> C :: 177.0 CA :: 59.2(D) CB :: 32.6(D) CG :: 24.5 CD :: 29.5 CE :: 42.0 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 :: 8.99(D) HA :: 3.11(D) HB2 :: 1.62(D) HB3 :: 1.59(D) HG2 :: 1.15(D) HG3 :: 1.15(D) HD2 :: 1.69(D) HD3 :: 1.69(D) HE2 :: 3.00(D) HE3 :: 3.00(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 :: 121.2 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Y 0.24 E 0.23 N 0.16 F 0.14 M 0.06 D 0.05 I 0.04 K 0.02 L 0.01 C Shift Assignments>> C :: 174.2 CA :: 55.9(D) CB :: 37.4(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 :: 8.69(D) HA :: 4.17(D) HB2 :: 3.31(D) HB3 :: 2.96(D) HD21 :: 7.64(D) HD22 :: 7.01(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 :: 118.3 ND2 :: 113.7 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> E 0.54 M 0.31 I 0.05 Q 0.05 K 0.03 C Shift Assignments>> C :: 175.2 CA :: 57.7(D) CB :: 31.8(D) CG :: 36.1 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 :: 8.65(D) HA :: 4.17(D) HB2 :: 2.34(D) HB3 :: 2.09(D) HG2 :: 2.34(D) HG3 :: 2.34(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 :: 124.2 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.R31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.64 K 0.23 G 0.11 C Shift Assignments>> C :: 175.0 CA :: 56.2(D) CB :: 30.8(D) CG :: 28.0 CD :: 43.4 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 :: 8.50(D) HA :: 4.58(D) HB2 :: 1.66(D) HB3 :: 1.49(D) HG2 :: 1.50(D) HG3 :: 1.22(D) HD2 :: 3.06(D) HD3 :: 3.02(D) HE :: 7.13(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 :: 125.0 NE :: 84.9 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.77 L 0.2 A 0.01 C Shift Assignments>> C :: 174.4 CA :: 53.3(D) CB :: 46.3(D) CG :: 27.0 CD1 :: 24.7 CD2 :: 27.1 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 :: 8.86(D) HA :: 4.84(D) HB2 :: 1.41(D) HB3 :: 1.31(D) HG :: 1.58(D) HD11 :: 0.90(D) HD12 :: 0.90(D) HD13 :: 0.90(D) HD21 :: 0.80(D) HD22 :: 0.80(D) HD23 :: 0.80(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 :: 125.6 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.W33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> W 0.2 R 0.18 E 0.18 K 0.11 M 0.11 Q 0.1 V 0.05 I 0.03 C Shift Assignments>> C :: 176.0 CA :: 58.3(D) CB :: 31.0(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 :: 9.16(D) HA :: 5.10(D) HB2 :: 3.04(D) HB3 :: 3.04(D) HD1 :: 6.99 HE1 :: 10.21(D) HE3 :: 7.66 HZ2 :: 7.42 HZ3 :: 6.85 HH2 :: 7.14 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.0 NE1 :: 129.5 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.68 G 0.18 R 0.12 C Shift Assignments>> C :: 175.4 CA :: 55.6(D) CB :: 43.7(D) CG :: 26.8 CD1 :: 24.1 CD2 :: 25.6 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.13(D) HA :: 4.33(D) HB2 :: 1.90(D) HB3 :: 1.17(D) HG :: 1.17(D) HD11 :: 0.60(D) HD12 :: 0.60(D) HD13 :: 0.60(D) HD21 :: 0.38(D) HD22 :: 0.38(D) HD23 :: 0.38(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 :: 125.1 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.69 R 0.22 G 0.04 A 0.03 C Shift Assignments>> C :: 177.4 CA :: 55.4(D) CB :: 42.6(D) CG :: 27.3 CD1 :: 26.0 CD2 :: 22.9 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.02(D) HA :: 4.61(D) HB2 :: 1.55(D) HB3 :: 1.25(D) HG :: 1.63(D) HD11 :: 0.78(D) HD12 :: 0.78(D) HD13 :: 0.78(D) HD21 :: 0.78(D) HD22 :: 0.78(D) HD23 :: 0.78(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 :: 126.3 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.34 R 0.3 D 0.1 K 0.07 G 0.07 F 0.05 Y 0.03 C Shift Assignments>> C :: 175.0 CA :: 55.2(D) CB :: 43.4(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 :: 7.46(D) HA :: 4.76(D) HB2 :: 2.79(D) HB3 :: 2.73(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 :: 115.4 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D37 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.44 D 0.33 L 0.08 F 0.05 Y 0.05 K 0.01 C Shift Assignments>> C :: 176.4 CA :: 52.2(D) CB :: 39.9(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 :: 8.33(D) HA :: 3.94(D) HB2 :: 1.89(D) HB3 :: 1.11(S) 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 :: 128.4 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.3 CA :: 61.6(D) CB :: 64.1(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.46(D) HA :: 4.21(D) HB2 :: 4.05(D) HB3 :: 4.05(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 :: 115.7 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.K39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.69 R 0.27 G 0.01 M 0.01 HN Overlap>> 1.E7 1.E7 C Shift Assignments>> C :: 175.9 CA :: 55.0(D) CB :: 34.3(D) CG :: 25.2 CD :: 28.7 CE :: 42.1 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 :: 8.45(D) HA :: 4.90(D) HB2 :: 2.30(D) HB3 :: 2.21(D) HG2 :: 1.68(D) HG3 :: 1.58(D) HD2 :: 1.79(D) HD3 :: 1.76(D) HE2 :: 3.06(D) HE3 :: 3.06(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 :: 122.3 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.2 CA :: 60.9(D) CB :: 63.1(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.35(D) HA :: 4.31(D) HB2 :: 4.00(D) HB3 :: 3.95(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 :: 112.6 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.W41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Q 0.19 E 0.18 W 0.17 K 0.16 R 0.16 M 0.06 I 0.03 L 0.01 C Shift Assignments>> C :: 175.5 CA :: 56.8(D) CB :: 29.6(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 :: 7.44(D) HA :: 4.85(D) HB2 :: 3.04(D) HB3 :: 2.90(D) HD1 :: 7.19 HE1 :: 10.10(D) HE3 :: 6.98 HZ2 :: 7.39 HZ3 :: 6.73 HH2 :: 7.31 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.3 NE1 :: 130.2 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.W42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.21 M 0.19 W 0.16 Q 0.15 E 0.13 K 0.11 C Shift Assignments>> C :: 175.0 CA :: 54.3(D) CB :: 30.8(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 :: 9.36(D) HA :: 5.44(D) HB2 :: 2.94(D) HB3 :: 2.84(D) HD1 :: 7.30 HE1 :: 9.88(D) HE3 :: 7.05 HZ2 :: 7.59 HZ3 :: 6.75 HH2 :: 7.25 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 :: 125.4 NE1 :: 130.0 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.R43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.52 K 0.38 G 0.08 C Shift Assignments>> C :: 175.6 CA :: 55.4(D) CB :: 32.2(D) CG :: 28.3 CD :: 43.2 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 :: 8.81(D) HA :: 4.54(D) HB2 :: 1.70(D) HB3 :: 1.47(D) HG2 :: 1.14(D) HG3 :: 0.70(D) HD2 :: 2.94(D) HD3 :: 2.94(D) HE :: 7.30(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 :: 124.2 NE :: 83.6 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.V44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.73 I 0.16 A 0.1 C Shift Assignments>> C :: 172.8 CA :: 58.8(D) CB :: 36.6(D) CG1 :: 21.7 CG2 :: 19.6 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.21(D) HA :: 5.51(D) HB :: 2.15(D) HG11 :: 0.88(D) HG12 :: 0.88(D) HG13 :: 0.88(D) HG21 :: 0.88(D) HG22 :: 0.88(D) HG23 :: 0.88(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 :: 121.4 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.43 G 0.38 R 0.17 C Shift Assignments>> C :: 175.7 CA :: 53.7(D) CB :: 35.4(D) CG :: 27.5 CD :: 43.2 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.26(D) HA :: 5.51(D) HB2 :: 1.96(D) HB3 :: 1.65(D) HG2 :: 2.15(D) HG3 :: 1.44(D) HD2 :: 3.21(D) HD3 :: 3.10(D) HE :: 6.99(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 :: 120.0 NE :: 82.9 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.N46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.4 N 0.33 L 0.13 F 0.04 K 0.03 Y 0.03 R 0.01 C Shift Assignments>> C :: 178.5 CA :: 50.6(D) CB :: 41.0(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 :: 8.82(D) HA :: 5.47(D) HB2 :: 3.83(D) HB3 :: 2.92(D) HD21 :: 9.21(S) HD22 :: 6.77(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 :: 123.3 ND2 :: 113.7 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.2 CA :: 61.5(D) CB :: 63.1(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.73(D) HA :: 4.32(D) HB2 :: 4.23(D) HB3 :: 4.23(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 :: 115.0 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.M48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.67 A 0.32 C Shift Assignments>> C :: 175.8 CA :: 54.5(D) CB :: 31.6(D) CG :: 32.4 CE :: 16.9 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.65(D) HA :: 4.72(D) HB2 :: 2.38(D) HB3 :: 2.01(D) HG2 :: 2.71(D) HG3 :: 2.53(D) HE1 :: 2.13(D) HE2 :: 2.13(D) HE3 :: 2.13(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 :: 120.3 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.N49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> N 0.28 E 0.22 Y 0.18 F 0.09 M 0.08 D 0.05 K 0.02 I 0.02 C Shift Assignments>> C :: 174.2 CA :: 54.9(D) CB :: 37.1(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 :: 8.43(D) HA :: 4.20(D) HB2 :: 3.16(D) HB3 :: 2.96(D) HD21 :: 7.53(D) HD22 :: 6.78(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 :: 113.4 ND2 :: 112.5 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.K50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.63 R 0.31 M 0.02 G 0.01 C Shift Assignments>> C :: 175.5 CA :: 55.6(D) CB :: 33.3(D) CG :: 25.4 CD :: 28.8 CE :: 42.2 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 :: 8.09(D) HA :: 4.56(D) HB2 :: 1.86(D) HB3 :: 1.73(D) HG2 :: 1.56(D) HG3 :: 1.41(D) HD2 :: 1.73(D) HD3 :: 1.73(D) HE2 :: 3.08(D) HE3 :: 3.08(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 :: 121.0 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.98 A 0.01 C Shift Assignments>> C :: 174.6 CA :: 59.3(D) CB :: 71.9(D) CG2 :: 21.4 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 :: 8.31(D) HA :: 5.73(D) HB :: 3.88(D) HG21 :: 1.06(D) HG22 :: 1.06(D) HG23 :: 1.06(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 :: 113.8 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 170.5 CA :: 45.6(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.63(D) HA2 :: 4.09(D) HA3 :: 3.92(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.9 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.3 L 0.19 K 0.18 F 0.13 Y 0.09 D 0.04 G 0.02 I 0.01 C Shift Assignments>> C :: 176.4 CA :: 58.0(D) CB :: 42.8(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 :: 9.02(D) HA :: 5.86(D) HB2 :: 3.21(D) HB3 :: 2.75(D) HD1 :: 7.16 HD2 :: 7.16 HE1 :: 7.46 HE2 :: 7.46 HZ :: 7.40 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.2 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.56 A 0.37 I 0.05 C Shift Assignments>> CA :: 57.6(D) CB :: 33.3(D) CG1 :: 23.4 CG2 :: 18.6 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.15(D) HA :: 4.79(D) HB :: 1.74(D) HG11 :: 1.08(D) HG12 :: 1.08(D) HG13 :: 1.08(D) HG21 :: 0.71(D) HG22 :: 0.71(D) HG23 :: 0.71(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 :: 112.1 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.3 CB :: 30.4 CG :: 26.9 CD :: 49.4 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.23(D) HB2 :: 1.29(D) HB3 :: 1.29(D) HG2 :: 0.56(S) HG3 :: 0.23(S) HD2 :: 2.28(S) HD3 :: 2.01(S) Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.S56 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.79 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.N57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> N 0.38 E 0.19 M 0.12 Y 0.11 F 0.05 K 0.04 D 0.03 Q 0.01 I 0.01 C Shift Assignments>> C :: 175.5 CA :: 53.9(D) CB :: 36.6(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>> HA :: 4.48(D) HB2 :: 2.85(D) HB3 :: 2.65(D) HD21 :: 7.49(D) HD22 :: 6.69(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>> ND2 :: 112.8 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Y58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Y 0.32 I 0.26 F 0.25 E 0.11 M 0.01 D 0.01 C Shift Assignments>> C :: 175.2 CA :: 59.1(D) CB :: 38.1(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 :: 7.95(D) HA :: 4.46(D) HB2 :: 3.21(D) HB3 :: 3.03(D) HD1 :: 7.01 HD2 :: 7.01 HE1 :: 6.73 HE2 :: 6.73 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 118.4 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.83 I 0.09 A 0.07 C Shift Assignments>> C :: 173.1 CA :: 58.7(D) CB :: 35.5(D) CG1 :: 19.8 CG2 :: 22.4 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 :: 7.30(D) HA :: 5.08(D) HB :: 1.84(D) HG11 :: 0.73(D) HG12 :: 0.73(D) HG13 :: 0.73(D) HG21 :: 0.71(D) HG22 :: 0.71(D) HG23 :: 0.71(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 :: 111.8 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.66 E 0.27 Q 0.05 C Shift Assignments>> C :: 175.6 CA :: 54.4(D) CB :: 33.3(D) CG :: 35.7 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 :: 8.67(D) HA :: 4.78(D) HB2 :: 1.95(D) HB3 :: 1.80(D) HG2 :: 2.10(D) HG3 :: 2.10(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 :: 118.9 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.R61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.63 K 0.23 G 0.12 C Shift Assignments>> C :: 175.9 CA :: 56.5(D) CB :: 31.2(D) CG :: 27.8 CD :: 43.5 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.08(D) HA :: 4.54(D) HB2 :: 1.96(D) HB3 :: 1.74(D) HG2 :: 1.73(D) HG3 :: 1.55(D) HD2 :: 3.15(D) HD3 :: 3.15(D) HE :: 7.25(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 :: 125.4 NE :: 84.0 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.K62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.7 R 0.23 M 0.04 C Shift Assignments>> C :: 176.0 CA :: 55.9(D) CB :: 33.2(D) CG :: 24.5 CD :: 28.7 CE :: 41.7 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 :: 8.54(D) HA :: 4.37(D) HB2 :: 1.77(D) HB3 :: 1.64(D) HG2 :: 1.36(D) HG3 :: 1.36(D) HD2 :: 1.60(D) HD3 :: 1.60(D) HE2 :: 2.92(D) HE3 :: 2.87(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 :: 124.4 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> N 0.48 D 0.24 Y 0.09 F 0.08 L 0.05 E 0.01 C Shift Assignments>> C :: 175.3 CA :: 53.3(D) CB :: 39.0(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 :: 8.66(D) HA :: 4.76(D) HB2 :: 2.85(D) HB3 :: 2.78(D) HD21 :: 7.64(D) HD22 :: 6.96(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 :: 121.2 ND2 :: 112.9 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.3 CA :: 58.4(D) CB :: 63.9(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.38(D) HA :: 4.42(D) HB2 :: 3.90(D) HB3 :: 3.85(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 :: 116.9 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.76 M 0.22 C Shift Assignments>> C :: 177.8 CA :: 52.7(D) CB :: 19.3(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.38(D) HA :: 4.31(D) HB1 :: 1.39(D) HB2 :: 1.39(D) HB3 :: 1.39(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.0 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.7 K 0.17 G 0.1 L 0.01 C Shift Assignments>> C :: 176.1 CA :: 56.0(D) CB :: 30.8(D) CG :: 27.0 CD :: 43.3 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 :: 8.24(D) HA :: 4.29(D) HB2 :: 1.85(D) HB3 :: 1.74(D) HG2 :: 1.65(D) HG3 :: 1.65(D) HD2 :: 3.21(D) HD3 :: 3.21(D) HE :: 7.23 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.4 NE :: 84.8 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.A67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.78 M 0.2 HN Overlap>> 1.A5 1.A5 C Shift Assignments>> C :: 177.6 CA :: 52.5(D) CB :: 19.2(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.29(D) HA :: 4.29(D) HB1 :: 1.39(D) HB2 :: 1.39(D) HB3 :: 1.39(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.7 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.79 M 0.19 C Shift Assignments>> C :: 178.6 CA :: 52.4 CB :: 19.2 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.27(D) HA :: 4.29(D) HB1 :: 1.39(D) HB2 :: 1.39(D) HB3 :: 1.39(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.1 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.78 M 0.2 C Shift Assignments>> C :: 177.6 CA :: 52.5(D) CB :: 19.2 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.24(D) HA :: 4.32(D) HB1 :: 1.38(D) HB2 :: 1.38(D) HB3 :: 1.38(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.5 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.N70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> N 0.48 D 0.24 Y 0.09 F 0.08 L 0.05 E 0.01 HN Overlap>> 1.D15 1.D15 C Shift Assignments>> C :: 175.2 CA :: 53.3(D) CB :: 39.0(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 :: 8.39(D) HA :: 4.75(D) HB2 :: 2.88(D) HB3 :: 2.79(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 :: 117.5 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.7 CA :: 58.4(D) CB :: 64.2(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.25(D) HA :: 4.52(D) HB2 :: 3.93(D) HB3 :: 3.87(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 :: 116.2 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 60.1(D) CB :: 64.9(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.04(D) HA :: 4.30(D) HB2 :: 3.87(D) HB3 :: 3.87(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 :: 123.0 Ave N Shift Values>> N :: 116.3(3.95) ########################################################################### Overall Results: #Consistent: 1 #Clerical: 67 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 71 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 72 #Suspicious: 0 C Shift Results: #Consistent: 147 #Duplicate: 137 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 39 #Duplicate: 464 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 84 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G1 CA = 43.4(D), Expected = 45.33, Std = 1.4200, ChiSquare = 1.7410e-01 1.G1 HA2 = 3.91(D), Expected = 3.95, Std = 0.4000, ChiSquare = 9.2034e-01 1.G1 HA3 = 3.91(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.6012e-01 1.S2 CA = 58.3(D), Expected = 58.57, Std = 2.1200, ChiSquare = 8.9866e-01 1.S2 CB = 64.0(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.9863e-01 1.S2 HA = 4.60(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.3421e-01 1.S2 HB2 = 3.91(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.1761e-01 1.S2 HB3 = 3.88(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.7427e-01 1.T3 CA = 62.0(D), Expected = 62.15, Std = 2.7200, ChiSquare = 9.5602e-01 1.T3 CB = 69.8(D), Expected = 69.64, Std = 1.7000, ChiSquare = 9.2502e-01 1.T3 H = 8.34(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.1011e-01 1.T3 HA = 4.38(D), Expected = 4.48, Std = 0.5000, ChiSquare = 8.4148e-01 1.T3 HB = 4.24(D), Expected = 4.17, Std = 0.3700, ChiSquare = 8.4994e-01 1.T3 HG21 = 1.21(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.5827e-01 1.T3 HG22 = 1.21(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.5827e-01 1.T3 HG23 = 1.21(D), Expected = 1.16, Std = 0.2800, ChiSquare = 8.5827e-01 1.M4 CA = 55.6(D), Expected = 56.16, Std = 2.3400, ChiSquare = 8.1086e-01 1.M4 CB = 33.0(D), Expected = 32.90, Std = 2.2300, ChiSquare = 9.6423e-01 1.M4 H = 8.43(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.7692e-01 1.M4 HA = 4.46(D), Expected = 4.39, Std = 0.4600, ChiSquare = 8.7905e-01 1.M4 HB2 = 2.08(D), Expected = 2.03, Std = 0.3800, ChiSquare = 8.9532e-01 1.M4 HB3 = 1.98(D), Expected = 2.01, Std = 0.3600, ChiSquare = 9.3359e-01 1.M4 HG2 = 2.57(D), Expected = 2.44, Std = 0.3600, ChiSquare = 7.1802e-01 1.M4 HG3 = 2.52(D), Expected = 2.41, Std = 0.4000, ChiSquare = 7.8332e-01 1.A5 CA = 52.6(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.8574e-01 1.A5 CB = 19.2(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.7118e-01 1.A5 H = 8.34(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1550e-01 1.A5 HA = 4.30(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.2413e-01 1.A5 HB1 = 1.37(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A5 HB2 = 1.37(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A5 HB3 = 1.37(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.E6 CA = 56.1(D), Expected = 57.42, Std = 2.1900, ChiSquare = 5.4668e-01 1.E6 CB = 30.6(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.7331e-01 1.E6 H = 8.22(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.4405e-01 1.E6 HA = 4.30(D), Expected = 4.26, Std = 0.4300, ChiSquare = 9.2589e-01 1.E6 HB2 = 2.03(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.6375e-01 1.E6 HB3 = 1.92(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.0185e-01 1.E6 HG2 = 2.25(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.7510e-01 1.E6 HG3 = 2.25(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.7510e-01 1.E7 CA = 56.5(D), Expected = 57.42, Std = 2.1900, ChiSquare = 6.7442e-01 1.E7 CB = 30.7(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.3206e-01 1.E7 H = 8.47(D), Expected = 8.34, Std = 0.6100, ChiSquare = 8.3124e-01 1.E7 HA = 4.44(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.7550e-01 1.E7 HB2 = 2.10(D), Expected = 2.04, Std = 0.2200, ChiSquare = 7.8506e-01 1.E7 HB3 = 2.02(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.3071e-01 1.E7 HG2 = 2.30(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.6202e-01 1.E7 HG3 = 2.25(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.7510e-01 1.V8 CA = 62.2(D), Expected = 62.48, Std = 3.0400, ChiSquare = 9.2661e-01 1.V8 CB = 33.3(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.3757e-01 1.V8 H = 8.50(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.6740e-01 1.V8 HA = 4.21(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.3010e-01 1.V8 HB = 2.09(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.6187e-01 1.V8 HG11 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V8 HG12 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V8 HG13 = 0.94(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.1111e-01 1.V8 HG21 = 0.87(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.9030e-01 1.V8 HG22 = 0.87(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.9030e-01 1.V8 HG23 = 0.87(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.9030e-01 1.V9 CA = 61.7(D), Expected = 62.48, Std = 3.0400, ChiSquare = 7.9750e-01 1.V9 CB = 33.0(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.5871e-01 1.V9 H = 8.36(D), Expected = 8.29, Std = 0.7100, ChiSquare = 9.2146e-01 1.V9 HA = 4.43(D), Expected = 4.16, Std = 0.5700, ChiSquare = 6.3572e-01 1.V9 HB = 1.76(D), Expected = 1.99, Std = 0.3300, ChiSquare = 4.8582e-01 1.V9 HG11 = 0.61(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.9430e-01 1.V9 HG12 = 0.61(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.9430e-01 1.V9 HG13 = 0.61(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.9430e-01 1.V9 HG21 = 0.57(D), Expected = 0.83, Std = 0.2900, ChiSquare = 3.6996e-01 1.V9 HG22 = 0.57(D), Expected = 0.83, Std = 0.2900, ChiSquare = 3.6996e-01 1.V9 HG23 = 0.57(D), Expected = 0.83, Std = 0.2900, ChiSquare = 3.6996e-01 1.V10 CA = 58.3(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.6913e-01 1.V10 CB = 35.1(D), Expected = 32.66, Std = 1.9100, ChiSquare = 2.0143e-01 1.V10 H = 8.89(D), Expected = 8.29, Std = 0.7100, ChiSquare = 3.9807e-01 1.V10 HA = 4.98(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.5026e-01 1.V10 HB = 1.99(D), Expected = 1.99, Std = 0.3300, ChiSquare = 1.0000e+00 1.V10 HG11 = 0.92(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6700e-01 1.V10 HG12 = 0.92(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6700e-01 1.V10 HG13 = 0.92(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6700e-01 1.V10 HG21 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V10 HG22 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V10 HG23 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V11 CA = 59.6(D), Expected = 62.48, Std = 3.0400, ChiSquare = 3.4345e-01 1.V11 CB = 35.1(D), Expected = 32.66, Std = 1.9100, ChiSquare = 2.0143e-01 1.V11 H = 8.54(D), Expected = 8.29, Std = 0.7100, ChiSquare = 7.2475e-01 1.V11 HA = 5.00(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.4057e-01 1.V11 HB = 1.74(D), Expected = 1.99, Std = 0.3300, ChiSquare = 4.4871e-01 1.V11 HG11 = 0.76(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6700e-01 1.V11 HG12 = 0.76(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6700e-01 1.V11 HG13 = 0.76(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.6700e-01 1.V11 HG21 = 0.76(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.0926e-01 1.V11 HG22 = 0.76(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.0926e-01 1.V11 HG23 = 0.76(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.0926e-01 1.A12 CA = 52.8(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.6127e-01 1.A12 CB = 19.9(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.8882e-01 1.A12 H = 8.76(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.5065e-01 1.A12 HA = 4.58(D), Expected = 4.26, Std = 0.4200, ChiSquare = 4.4612e-01 1.A12 HB1 = 1.59(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.0091e-01 1.A12 HB2 = 1.59(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.0091e-01 1.A12 HB3 = 1.59(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.0091e-01 1.K13 CA = 57.3(D), Expected = 56.84, Std = 2.2500, ChiSquare = 8.3801e-01 1.K13 CB = 33.8(D), Expected = 32.83, Std = 1.8800, ChiSquare = 6.0588e-01 1.K13 H = 9.37(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.2356e-02 1.K13 HA = 3.85(D), Expected = 4.28, Std = 0.4500, ChiSquare = 3.3930e-01 1.K13 HB2 = 0.87(S), Expected = 1.79, Std = 0.2500, ChiSquare = 2.3323e-04 1.K13 HB3 = 0.75(S), Expected = 1.78, Std = 0.2600, ChiSquare = 7.4468e-05 1.K13 HG2 = 0.94(D), Expected = 1.38, Std = 0.2700, ChiSquare = 1.0318e-01 1.K13 HG3 = 0.89(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.7890e-02 1.K13 HD2 = 1.36(D), Expected = 1.61, Std = 0.2500, ChiSquare = 3.1731e-01 1.K13 HD3 = 1.28(D), Expected = 1.61, Std = 0.2500, ChiSquare = 1.8683e-01 1.K13 HE2 = 2.65(D), Expected = 2.93, Std = 0.2000, ChiSquare = 1.6151e-01 1.K13 HE3 = 2.65(D), Expected = 2.93, Std = 0.2000, ChiSquare = 1.6151e-01 1.F14 CA = 53.7(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.5581e-02 1.F14 CB = 43.7(D), Expected = 39.95, Std = 2.0400, ChiSquare = 6.6028e-02 1.F14 H = 7.14(D), Expected = 8.42, Std = 0.7400, ChiSquare = 8.3679e-02 1.F14 HA = 4.81(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.4322e-01 1.F14 HB2 = 3.36(D), Expected = 2.99, Std = 0.3700, ChiSquare = 3.1731e-01 1.F14 HB3 = 2.51(D), Expected = 2.97, Std = 0.3800, ChiSquare = 2.2608e-01 1.D15 CA = 54.7(D), Expected = 54.52, Std = 2.1000, ChiSquare = 9.3169e-01 1.D15 CB = 41.6(D), Expected = 40.70, Std = 1.6700, ChiSquare = 5.8994e-01 1.D15 H = 8.36(D), Expected = 8.33, Std = 0.5700, ChiSquare = 9.5803e-01 1.D15 HA = 4.79(D), Expected = 4.61, Std = 0.3100, ChiSquare = 5.6148e-01 1.D15 HB2 = 2.77(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.1761e-01 1.D15 HB3 = 2.63(D), Expected = 2.70, Std = 0.2900, ChiSquare = 8.0926e-01 1.Y16 CA = 59.5(D), Expected = 58.02, Std = 2.6400, ChiSquare = 5.7507e-01 1.Y16 CB = 41.5(D), Expected = 39.16, Std = 2.2300, ChiSquare = 2.9403e-01 1.Y16 H = 8.85(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.2217e-01 1.Y16 HA = 4.75(D), Expected = 4.63, Std = 0.5600, ChiSquare = 8.3032e-01 1.Y16 HB2 = 2.94(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.3538e-01 1.Y16 HB3 = 2.94(D), Expected = 2.91, Std = 0.3700, ChiSquare = 9.3538e-01 1.V17 CA = 60.6(D), Expected = 62.48, Std = 3.0400, ChiSquare = 5.3630e-01 1.V17 CB = 32.3(D), Expected = 32.66, Std = 1.9100, ChiSquare = 8.5050e-01 1.V17 H = 7.19(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.2131e-01 1.V17 HA = 4.15(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.8600e-01 1.V17 HB = 1.61(D), Expected = 1.99, Std = 0.3300, ChiSquare = 2.4952e-01 1.V17 HG11 = 0.85(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.7046e-01 1.V17 HG12 = 0.85(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.7046e-01 1.V17 HG13 = 0.85(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.7046e-01 1.V17 HG21 = 0.81(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.4502e-01 1.V17 HG22 = 0.81(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.4502e-01 1.V17 HG23 = 0.81(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.4502e-01 1.A18 CA = 53.3(D), Expected = 53.16, Std = 2.0600, ChiSquare = 9.4582e-01 1.A18 CB = 19.9(D), Expected = 18.90, Std = 1.8500, ChiSquare = 5.8882e-01 1.A18 H = 8.64(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.6336e-01 1.A18 HA = 4.23(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.4306e-01 1.A18 HB1 = 1.29(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.1885e-01 1.A18 HB2 = 1.29(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.1885e-01 1.A18 HB3 = 1.29(D), Expected = 1.38, Std = 0.2500, ChiSquare = 7.1885e-01 1.Q19 CA = 55.1(D), Expected = 56.62, Std = 2.1900, ChiSquare = 4.8764e-01 1.Q19 CB = 31.2(D), Expected = 29.10, Std = 1.9700, ChiSquare = 2.8643e-01 1.Q19 CG = 33.8(D), Expected = 33.72, Std = 1.1000, ChiSquare = 9.4202e-01 1.Q19 H = 9.09(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.6055e-01 1.Q19 HA = 4.31(D), Expected = 4.28, Std = 0.4400, ChiSquare = 9.4564e-01 1.Q19 HB2 = 2.35(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.8398e-01 1.Q19 HB3 = 2.21(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.5774e-01 1.Q19 HG2 = 2.57(D), Expected = 2.32, Std = 0.2900, ChiSquare = 3.8865e-01 1.Q19 HG3 = 2.49(D), Expected = 2.32, Std = 0.2900, ChiSquare = 5.5774e-01 1.Q19 HE21 = 7.39(D), Expected = 7.17, Std = 0.4600, ChiSquare = 6.3246e-01 1.Q19 HE22 = 6.91(D), Expected = 7.07, Std = 0.4900, ChiSquare = 7.4402e-01 1.Q20 CA = 53.9(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.1423e-01 1.Q20 CB = 32.4(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.3909e-02 1.Q20 H = 7.21(D), Expected = 8.22, Std = 0.6200, ChiSquare = 1.0331e-01 1.Q20 HA = 4.59(D), Expected = 4.28, Std = 0.4400, ChiSquare = 4.8109e-01 1.Q20 HB2 = 2.36(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.6823e-01 1.Q20 HB3 = 1.70(D), Expected = 2.04, Std = 0.2900, ChiSquare = 2.4103e-01 1.Q20 HG2 = 2.25(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.0926e-01 1.Q20 HG3 = 2.20(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.7903e-01 1.Q20 HE21 = 7.50(D), Expected = 7.17, Std = 0.4600, ChiSquare = 4.7313e-01 1.Q20 HE22 = 6.64(D), Expected = 7.07, Std = 0.4900, ChiSquare = 3.8019e-01 1.E21 CA = 59.5(D), Expected = 57.42, Std = 2.1900, ChiSquare = 3.4223e-01 1.E21 CB = 29.7(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.4063e-01 1.E21 H = 8.98(D), Expected = 8.34, Std = 0.6100, ChiSquare = 2.9410e-01 1.E21 HA = 4.10(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.0982e-01 1.E21 HB2 = 2.13(D), Expected = 2.04, Std = 0.2200, ChiSquare = 6.8247e-01 1.E21 HB3 = 2.08(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.6193e-01 1.E21 HG2 = 2.37(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.7510e-01 1.E21 HG3 = 2.37(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.7510e-01 1.Q22 CA = 56.7(D), Expected = 56.62, Std = 2.1900, ChiSquare = 9.7086e-01 1.Q22 CB = 28.0(D), Expected = 29.10, Std = 1.9700, ChiSquare = 5.7659e-01 1.Q22 CG = 33.8(D), Expected = 33.72, Std = 1.1000, ChiSquare = 9.4202e-01 1.Q22 H = 8.46(D), Expected = 8.22, Std = 0.6200, ChiSquare = 6.9868e-01 1.Q22 HA = 4.55(D), Expected = 4.28, Std = 0.4400, ChiSquare = 5.3946e-01 1.Q22 HB2 = 2.39(D), Expected = 2.05, Std = 0.2800, ChiSquare = 2.2464e-01 1.Q22 HB3 = 2.30(D), Expected = 2.04, Std = 0.2900, ChiSquare = 3.6996e-01 1.Q22 HG2 = 2.37(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.6311e-01 1.Q22 HG3 = 2.37(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.6311e-01 1.Q22 HE21 = 7.47(D), Expected = 7.17, Std = 0.4600, ChiSquare = 5.1429e-01 1.Q22 HE22 = 6.69(D), Expected = 7.07, Std = 0.4900, ChiSquare = 4.3804e-01 1.E23 CA = 55.6(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.0595e-01 1.E23 CB = 32.4(D), Expected = 30.07, Std = 1.8400, ChiSquare = 2.0540e-01 1.E23 H = 7.73(D), Expected = 8.34, Std = 0.6100, ChiSquare = 3.1731e-01 1.E23 HA = 5.33(D), Expected = 4.26, Std = 0.4300, ChiSquare = 1.2833e-02 1.E23 HB2 = 2.58(D), Expected = 2.04, Std = 0.2200, ChiSquare = 1.4106e-02 1.E23 HB3 = 2.38(D), Expected = 2.04, Std = 0.2300, ChiSquare = 1.3934e-01 1.E23 HG2 = 2.34(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.8640e-01 1.E23 HG3 = 2.12(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.6559e-01 1.L24 CA = 53.2(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.6760e-01 1.L24 CB = 46.5(D), Expected = 42.37, Std = 1.8600, ChiSquare = 2.6390e-02 1.L24 H = 7.91(D), Expected = 8.22, Std = 0.6500, ChiSquare = 6.3342e-01 1.L24 HA = 4.68(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.4370e-01 1.L24 HB2 = 1.55(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.1398e-01 1.L24 HB3 = 0.76(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.4449e-02 1.L24 HG = 1.59(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.7957e-01 1.L24 HD11 = 0.76(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01 1.L24 HD12 = 0.76(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01 1.L24 HD13 = 0.76(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01 1.L24 HD21 = 0.65(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.9442e-01 1.L24 HD22 = 0.65(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.9442e-01 1.L24 HD23 = 0.65(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.9442e-01 1.D25 CA = 54.2(D), Expected = 54.52, Std = 2.1000, ChiSquare = 8.7889e-01 1.D25 CB = 42.3(D), Expected = 40.70, Std = 1.6700, ChiSquare = 3.3802e-01 1.D25 H = 7.64(D), Expected = 8.33, Std = 0.5700, ChiSquare = 2.2608e-01 1.D25 HA = 5.15(D), Expected = 4.61, Std = 0.3100, ChiSquare = 8.1520e-02 1.D25 HB2 = 2.73(D), Expected = 2.74, Std = 0.2900, ChiSquare = 9.7249e-01 1.D25 HB3 = 2.57(D), Expected = 2.70, Std = 0.2900, ChiSquare = 6.5395e-01 1.I26 CA = 59.7(D), Expected = 61.59, Std = 2.7800, ChiSquare = 4.9660e-01 1.I26 CB = 42.4(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.7587e-02 1.I26 H = 8.93(D), Expected = 8.26, Std = 0.7100, ChiSquare = 3.4534e-01 1.I26 HA = 5.12(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.0041e-01 1.I26 HB = 1.88(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.9636e-01 1.I26 HG12 = 1.78(D), Expected = 1.30, Std = 0.4000, ChiSquare = 2.3014e-01 1.I26 HG13 = 1.48(D), Expected = 1.24, Std = 0.4000, ChiSquare = 5.4851e-01 1.I26 HG21 = 0.91(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.0446e-01 1.I26 HG22 = 0.91(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.0446e-01 1.I26 HG23 = 0.91(D), Expected = 0.80, Std = 0.2900, ChiSquare = 7.0446e-01 1.I26 HD11 = 0.91(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.8393e-01 1.I26 HD12 = 0.91(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.8393e-01 1.I26 HD13 = 0.91(D), Expected = 0.70, Std = 0.3000, ChiSquare = 4.8393e-01 1.K27 CA = 52.9(D), Expected = 56.84, Std = 2.2500, ChiSquare = 7.9927e-02 1.K27 CB = 35.4(D), Expected = 32.83, Std = 1.8800, ChiSquare = 1.7162e-01 1.K27 H = 8.94(D), Expected = 8.22, Std = 0.6400, ChiSquare = 2.6059e-01 1.K27 HA = 5.09(D), Expected = 4.28, Std = 0.4500, ChiSquare = 7.1861e-02 1.K27 HB2 = 1.78(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.6809e-01 1.K27 HB3 = 1.68(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.0052e-01 1.K27 HG2 = 1.48(D), Expected = 1.38, Std = 0.2700, ChiSquare = 7.1111e-01 1.K27 HG3 = 1.48(D), Expected = 1.37, Std = 0.2900, ChiSquare = 7.0446e-01 1.K27 HD2 = 1.72(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.5994e-01 1.K27 HD3 = 1.66(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.4148e-01 1.K27 HE2 = 3.04(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.8232e-01 1.K27 HE3 = 3.01(D), Expected = 2.93, Std = 0.2000, ChiSquare = 6.8916e-01 1.K28 CA = 59.2(D), Expected = 56.84, Std = 2.2500, ChiSquare = 2.9423e-01 1.K28 CB = 32.6(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.0263e-01 1.K28 H = 8.99(D), Expected = 8.22, Std = 0.6400, ChiSquare = 2.2893e-01 1.K28 HA = 3.11(D), Expected = 4.28, Std = 0.4500, ChiSquare = 9.3224e-03 1.K28 HB2 = 1.62(D), Expected = 1.79, Std = 0.2500, ChiSquare = 4.9650e-01 1.K28 HB3 = 1.59(D), Expected = 1.78, Std = 0.2600, ChiSquare = 4.6492e-01 1.K28 HG2 = 1.15(D), Expected = 1.38, Std = 0.2700, ChiSquare = 3.9430e-01 1.K28 HG3 = 1.15(D), Expected = 1.37, Std = 0.2900, ChiSquare = 4.4808e-01 1.K28 HD2 = 1.69(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.4897e-01 1.K28 HD3 = 1.69(D), Expected = 1.61, Std = 0.2500, ChiSquare = 7.4897e-01 1.K28 HE2 = 3.00(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.2634e-01 1.K28 HE3 = 3.00(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.2634e-01 1.N29 CA = 55.9(D), Expected = 53.43, Std = 1.9400, ChiSquare = 2.0295e-01 1.N29 CB = 37.4(D), Expected = 38.66, Std = 1.7800, ChiSquare = 4.7903e-01 1.N29 H = 8.69(D), Expected = 8.37, Std = 0.6500, ChiSquare = 6.2250e-01 1.N29 HA = 4.17(D), Expected = 4.70, Std = 0.3900, ChiSquare = 1.7415e-01 1.N29 HB2 = 3.31(D), Expected = 2.80, Std = 0.3400, ChiSquare = 1.3361e-01 1.N29 HB3 = 2.96(D), Expected = 2.78, Std = 0.3400, ChiSquare = 5.9652e-01 1.N29 HD21 = 7.64(D), Expected = 7.27, Std = 0.5200, ChiSquare = 4.7675e-01 1.N29 HD22 = 7.01(D), Expected = 7.20, Std = 0.5200, ChiSquare = 7.1482e-01 1.E30 CA = 57.7(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.9826e-01 1.E30 CB = 31.8(D), Expected = 30.07, Std = 1.8400, ChiSquare = 3.4711e-01 1.E30 H = 8.65(D), Expected = 8.34, Std = 0.6100, ChiSquare = 6.1132e-01 1.E30 HA = 4.17(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.3421e-01 1.E30 HB2 = 2.34(D), Expected = 2.04, Std = 0.2200, ChiSquare = 1.7268e-01 1.E30 HB3 = 2.09(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.2790e-01 1.E30 HG2 = 2.34(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.8640e-01 1.E30 HG3 = 2.34(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.8640e-01 1.R31 CA = 56.2(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.5565e-01 1.R31 CB = 30.8(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.3696e-01 1.R31 H = 8.50(D), Expected = 8.24, Std = 0.6000, ChiSquare = 6.6477e-01 1.R31 HA = 4.58(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.8109e-01 1.R31 HB2 = 1.66(D), Expected = 1.79, Std = 0.2800, ChiSquare = 6.4244e-01 1.R31 HB3 = 1.49(D), Expected = 1.78, Std = 0.2800, ChiSquare = 3.0034e-01 1.R31 HG2 = 1.50(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.6700e-01 1.R31 HG3 = 1.22(D), Expected = 1.58, Std = 0.2700, ChiSquare = 1.8242e-01 1.R31 HD2 = 3.06(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.6086e-01 1.R31 HD3 = 3.02(D), Expected = 3.13, Std = 0.2200, ChiSquare = 6.1707e-01 1.R31 HE = 7.13(D), Expected = 7.32, Std = 0.5200, ChiSquare = 7.1482e-01 1.L32 CA = 53.3(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.8762e-01 1.L32 CB = 46.3(D), Expected = 42.37, Std = 1.8600, ChiSquare = 3.4609e-02 1.L32 H = 8.86(D), Expected = 8.22, Std = 0.6500, ChiSquare = 3.2481e-01 1.L32 HA = 4.84(D), Expected = 4.32, Std = 0.4700, ChiSquare = 2.6856e-01 1.L32 HB2 = 1.41(D), Expected = 1.63, Std = 0.3400, ChiSquare = 5.1759e-01 1.L32 HB3 = 1.31(D), Expected = 1.57, Std = 0.3600, ChiSquare = 4.7016e-01 1.L32 HG = 1.58(D), Expected = 1.54, Std = 0.3300, ChiSquare = 9.0352e-01 1.L32 HD11 = 0.90(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.3017e-01 1.L32 HD12 = 0.90(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.3017e-01 1.L32 HD13 = 0.90(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.3017e-01 1.L32 HD21 = 0.80(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.L32 HD22 = 0.80(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.L32 HD23 = 0.80(D), Expected = 0.76, Std = 0.2800, ChiSquare = 8.8640e-01 1.W33 CA = 58.3(D), Expected = 57.71, Std = 2.6500, ChiSquare = 8.2381e-01 1.W33 CB = 31.0(D), Expected = 30.16, Std = 2.1900, ChiSquare = 7.0130e-01 1.W33 H = 9.16(D), Expected = 8.35, Std = 0.8400, ChiSquare = 3.3490e-01 1.W33 HA = 5.10(D), Expected = 4.74, Std = 0.5500, ChiSquare = 5.1276e-01 1.W33 HB2 = 3.04(D), Expected = 3.22, Std = 0.3600, ChiSquare = 6.1707e-01 1.W33 HB3 = 3.04(D), Expected = 3.18, Std = 0.3600, ChiSquare = 6.9736e-01 1.W33 HE1 = 10.21(D), Expected = 10.13, Std = 0.5300, ChiSquare = 8.8002e-01 1.L34 CA = 55.6(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.8195e-01 1.L34 CB = 43.7(D), Expected = 42.37, Std = 1.8600, ChiSquare = 4.7458e-01 1.L34 H = 9.13(D), Expected = 8.22, Std = 0.6500, ChiSquare = 1.6151e-01 1.L34 HA = 4.33(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.8303e-01 1.L34 HB2 = 1.90(D), Expected = 1.63, Std = 0.3400, ChiSquare = 4.2713e-01 1.L34 HB3 = 1.17(D), Expected = 1.57, Std = 0.3600, ChiSquare = 2.6652e-01 1.L34 HG = 1.17(D), Expected = 1.54, Std = 0.3300, ChiSquare = 2.6220e-01 1.L34 HD11 = 0.60(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2894e-01 1.L34 HD12 = 0.60(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2894e-01 1.L34 HD13 = 0.60(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2894e-01 1.L34 HD21 = 0.38(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7474e-01 1.L34 HD22 = 0.38(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7474e-01 1.L34 HD23 = 0.38(D), Expected = 0.76, Std = 0.2800, ChiSquare = 1.7474e-01 1.L35 CA = 55.4(D), Expected = 55.65, Std = 2.2100, ChiSquare = 9.0993e-01 1.L35 CB = 42.6(D), Expected = 42.37, Std = 1.8600, ChiSquare = 9.0159e-01 1.L35 H = 9.02(D), Expected = 8.22, Std = 0.6500, ChiSquare = 2.1841e-01 1.L35 HA = 4.61(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.3722e-01 1.L35 HB2 = 1.55(D), Expected = 1.63, Std = 0.3400, ChiSquare = 8.1398e-01 1.L35 HB3 = 1.25(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.7406e-01 1.L35 HG = 1.63(D), Expected = 1.54, Std = 0.3300, ChiSquare = 7.8506e-01 1.L35 HD11 = 0.78(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01 1.L35 HD12 = 0.78(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01 1.L35 HD13 = 0.78(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.7046e-01 1.L35 HD21 = 0.78(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.4306e-01 1.L35 HD22 = 0.78(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.4306e-01 1.L35 HD23 = 0.78(D), Expected = 0.76, Std = 0.2800, ChiSquare = 9.4306e-01 1.D36 CA = 55.2(D), Expected = 54.52, Std = 2.1000, ChiSquare = 7.4608e-01 1.D36 CB = 43.4(D), Expected = 40.70, Std = 1.6700, ChiSquare = 1.0593e-01 1.D36 H = 7.46(D), Expected = 8.33, Std = 0.5700, ChiSquare = 1.2693e-01 1.D36 HA = 4.76(D), Expected = 4.61, Std = 0.3100, ChiSquare = 6.2848e-01 1.D36 HB2 = 2.79(D), Expected = 2.74, Std = 0.2900, ChiSquare = 8.6311e-01 1.D36 HB3 = 2.73(D), Expected = 2.70, Std = 0.2900, ChiSquare = 9.1761e-01 1.D37 CA = 52.2(D), Expected = 54.52, Std = 2.1000, ChiSquare = 2.6926e-01 1.D37 CB = 39.9(D), Expected = 40.70, Std = 1.6700, ChiSquare = 6.3191e-01 1.D37 H = 8.33(D), Expected = 8.33, Std = 0.5700, ChiSquare = 1.0000e+00 1.D37 HA = 3.94(D), Expected = 4.61, Std = 0.3100, ChiSquare = 3.0673e-02 1.D37 HB2 = 1.89(D), Expected = 2.74, Std = 0.2900, ChiSquare = 3.3784e-03 1.D37 HB3 = 1.11(S), Expected = 2.70, Std = 0.2900, ChiSquare = 4.1874e-08 1.S38 CA = 61.6(D), Expected = 58.57, Std = 2.1200, ChiSquare = 1.5293e-01 1.S38 CB = 64.1(D), Expected = 63.80, Std = 1.5700, ChiSquare = 8.4846e-01 1.S38 H = 8.46(D), Expected = 8.29, Std = 0.6200, ChiSquare = 7.8394e-01 1.S38 HA = 4.21(D), Expected = 4.51, Std = 0.4300, ChiSquare = 4.8538e-01 1.S38 HB2 = 4.05(D), Expected = 3.88, Std = 0.2900, ChiSquare = 5.5774e-01 1.S38 HB3 = 4.05(D), Expected = 3.87, Std = 0.3100, ChiSquare = 5.6148e-01 1.K39 CA = 55.0(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.1348e-01 1.K39 CB = 34.3(D), Expected = 32.83, Std = 1.8800, ChiSquare = 4.3426e-01 1.K39 H = 8.45(D), Expected = 8.22, Std = 0.6400, ChiSquare = 7.1931e-01 1.K39 HA = 4.90(D), Expected = 4.28, Std = 0.4500, ChiSquare = 1.6827e-01 1.K39 HB2 = 2.30(D), Expected = 1.79, Std = 0.2500, ChiSquare = 4.1350e-02 1.K39 HB3 = 2.21(D), Expected = 1.78, Std = 0.2600, ChiSquare = 9.8159e-02 1.K39 HG2 = 1.68(D), Expected = 1.38, Std = 0.2700, ChiSquare = 2.6652e-01 1.K39 HG3 = 1.58(D), Expected = 1.37, Std = 0.2900, ChiSquare = 4.6898e-01 1.K39 HD2 = 1.79(D), Expected = 1.61, Std = 0.2500, ChiSquare = 4.7153e-01 1.K39 HD3 = 1.76(D), Expected = 1.61, Std = 0.2500, ChiSquare = 5.4851e-01 1.K39 HE2 = 3.06(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.1569e-01 1.K39 HE3 = 3.06(D), Expected = 2.93, Std = 0.2000, ChiSquare = 5.1569e-01 1.S40 CA = 60.9(D), Expected = 58.57, Std = 2.1200, ChiSquare = 2.7174e-01 1.S40 CB = 63.1(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.5570e-01 1.S40 H = 8.35(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.2291e-01 1.S40 HA = 4.31(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.4185e-01 1.S40 HB2 = 4.00(D), Expected = 3.88, Std = 0.2900, ChiSquare = 6.7903e-01 1.S40 HB3 = 3.95(D), Expected = 3.87, Std = 0.3100, ChiSquare = 7.9636e-01 1.W41 CA = 56.8(D), Expected = 57.71, Std = 2.6500, ChiSquare = 7.3130e-01 1.W41 CB = 29.6(D), Expected = 30.16, Std = 2.1900, ChiSquare = 7.9818e-01 1.W41 H = 7.44(D), Expected = 8.35, Std = 0.8400, ChiSquare = 2.7866e-01 1.W41 HA = 4.85(D), Expected = 4.74, Std = 0.5500, ChiSquare = 8.4148e-01 1.W41 HB2 = 3.04(D), Expected = 3.22, Std = 0.3600, ChiSquare = 6.1707e-01 1.W41 HB3 = 2.90(D), Expected = 3.18, Std = 0.3600, ChiSquare = 4.3670e-01 1.W41 HE1 = 10.10(D), Expected = 10.13, Std = 0.5300, ChiSquare = 9.5486e-01 1.W42 CA = 54.3(D), Expected = 57.71, Std = 2.6500, ChiSquare = 1.9817e-01 1.W42 CB = 30.8(D), Expected = 30.16, Std = 2.1900, ChiSquare = 7.7010e-01 1.W42 H = 9.36(D), Expected = 8.35, Std = 0.8400, ChiSquare = 2.2922e-01 1.W42 HA = 5.44(D), Expected = 4.74, Std = 0.5500, ChiSquare = 2.0311e-01 1.W42 HB2 = 2.94(D), Expected = 3.22, Std = 0.3600, ChiSquare = 4.3670e-01 1.W42 HB3 = 2.84(D), Expected = 3.18, Std = 0.3600, ChiSquare = 3.4494e-01 1.W42 HE1 = 9.88(D), Expected = 10.13, Std = 0.5300, ChiSquare = 6.3714e-01 1.R43 CA = 55.4(D), Expected = 56.95, Std = 2.4100, ChiSquare = 5.2012e-01 1.R43 CB = 32.2(D), Expected = 30.66, Std = 1.7700, ChiSquare = 3.8427e-01 1.R43 H = 8.81(D), Expected = 8.24, Std = 0.6000, ChiSquare = 3.4211e-01 1.R43 HA = 4.54(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3946e-01 1.R43 HB2 = 1.70(D), Expected = 1.79, Std = 0.2800, ChiSquare = 7.4789e-01 1.R43 HB3 = 1.47(D), Expected = 1.78, Std = 0.2800, ChiSquare = 2.6823e-01 1.R43 HG2 = 1.14(D), Expected = 1.58, Std = 0.2700, ChiSquare = 1.0318e-01 1.R43 HG3 = 0.70(D), Expected = 1.58, Std = 0.2700, ChiSquare = 1.1170e-03 1.R43 HD2 = 2.94(D), Expected = 3.13, Std = 0.2300, ChiSquare = 4.0876e-01 1.R43 HD3 = 2.94(D), Expected = 3.13, Std = 0.2200, ChiSquare = 3.8779e-01 1.R43 HE = 7.30(D), Expected = 7.32, Std = 0.5200, ChiSquare = 9.6932e-01 1.V44 CA = 58.8(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.2608e-01 1.V44 CB = 36.6(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.9129e-02 1.V44 H = 9.21(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.9505e-01 1.V44 HA = 5.51(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.7864e-02 1.V44 HB = 2.15(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.2778e-01 1.V44 HG11 = 0.88(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.8223e-01 1.V44 HG12 = 0.88(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.8223e-01 1.V44 HG13 = 0.88(D), Expected = 0.84, Std = 0.2700, ChiSquare = 8.8223e-01 1.V44 HG21 = 0.88(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.V44 HG22 = 0.88(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.V44 HG23 = 0.88(D), Expected = 0.83, Std = 0.2900, ChiSquare = 8.6311e-01 1.R45 CA = 53.7(D), Expected = 56.95, Std = 2.4100, ChiSquare = 1.7748e-01 1.R45 CB = 35.4(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.4071e-03 1.R45 H = 9.26(D), Expected = 8.24, Std = 0.6000, ChiSquare = 8.9131e-02 1.R45 HA = 5.51(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.8296e-03 1.R45 HB2 = 1.96(D), Expected = 1.79, Std = 0.2800, ChiSquare = 5.4376e-01 1.R45 HB3 = 1.65(D), Expected = 1.78, Std = 0.2800, ChiSquare = 6.4244e-01 1.R45 HG2 = 2.15(D), Expected = 1.58, Std = 0.2700, ChiSquare = 3.4763e-02 1.R45 HG3 = 1.44(D), Expected = 1.58, Std = 0.2700, ChiSquare = 6.0410e-01 1.R45 HD2 = 3.21(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.2797e-01 1.R45 HD3 = 3.10(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.9153e-01 1.R45 HE = 6.99(D), Expected = 7.32, Std = 0.5200, ChiSquare = 5.2568e-01 1.N46 CA = 50.6(D), Expected = 53.43, Std = 1.9400, ChiSquare = 1.4463e-01 1.N46 CB = 41.0(D), Expected = 38.66, Std = 1.7800, ChiSquare = 1.8864e-01 1.N46 H = 8.82(D), Expected = 8.37, Std = 0.6500, ChiSquare = 4.8874e-01 1.N46 HA = 5.47(D), Expected = 4.70, Std = 0.3900, ChiSquare = 4.8341e-02 1.N46 HB2 = 3.83(D), Expected = 2.80, Std = 0.3400, ChiSquare = 2.4503e-03 1.N46 HB3 = 2.92(D), Expected = 2.78, Std = 0.3400, ChiSquare = 6.8051e-01 1.N46 HD21 = 9.21(S), Expected = 7.27, Std = 0.5200, ChiSquare = 1.9090e-04 1.N46 HD22 = 6.77(D), Expected = 7.20, Std = 0.5200, ChiSquare = 4.0828e-01 1.S47 CA = 61.5(D), Expected = 58.57, Std = 2.1200, ChiSquare = 1.6695e-01 1.S47 CB = 63.1(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.5570e-01 1.S47 H = 9.73(D), Expected = 8.29, Std = 0.6200, ChiSquare = 2.0202e-02 1.S47 HA = 4.32(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.5859e-01 1.S47 HB2 = 4.23(D), Expected = 3.88, Std = 0.2900, ChiSquare = 2.2747e-01 1.S47 HB3 = 4.23(D), Expected = 3.87, Std = 0.3100, ChiSquare = 2.4552e-01 1.M48 CA = 54.5(D), Expected = 56.16, Std = 2.3400, ChiSquare = 4.7808e-01 1.M48 CB = 31.6(D), Expected = 32.90, Std = 2.2300, ChiSquare = 5.5992e-01 1.M48 H = 7.65(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.0931e-01 1.M48 HA = 4.72(D), Expected = 4.39, Std = 0.4600, ChiSquare = 4.7313e-01 1.M48 HB2 = 2.38(D), Expected = 2.03, Std = 0.3800, ChiSquare = 3.5702e-01 1.M48 HB3 = 2.01(D), Expected = 2.01, Std = 0.3600, ChiSquare = 1.0000e+00 1.M48 HG2 = 2.71(D), Expected = 2.44, Std = 0.3600, ChiSquare = 4.5325e-01 1.M48 HG3 = 2.53(D), Expected = 2.41, Std = 0.4000, ChiSquare = 7.6418e-01 1.M48 HE1 = 2.13(D), Expected = 1.86, Std = 0.4700, ChiSquare = 5.6565e-01 1.M48 HE2 = 2.13(D), Expected = 1.86, Std = 0.4700, ChiSquare = 5.6565e-01 1.M48 HE3 = 2.13(D), Expected = 1.86, Std = 0.4700, ChiSquare = 5.6565e-01 1.N49 CA = 54.9(D), Expected = 53.43, Std = 1.9400, ChiSquare = 4.4861e-01 1.N49 CB = 37.1(D), Expected = 38.66, Std = 1.7800, ChiSquare = 3.8081e-01 1.N49 H = 8.43(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.2645e-01 1.N49 HA = 4.20(D), Expected = 4.70, Std = 0.3900, ChiSquare = 1.9982e-01 1.N49 HB2 = 3.16(D), Expected = 2.80, Std = 0.3400, ChiSquare = 2.8968e-01 1.N49 HB3 = 2.96(D), Expected = 2.78, Std = 0.3400, ChiSquare = 5.9652e-01 1.N49 HD21 = 7.53(D), Expected = 7.27, Std = 0.5200, ChiSquare = 6.1707e-01 1.N49 HD22 = 6.78(D), Expected = 7.20, Std = 0.5200, ChiSquare = 4.1927e-01 1.K50 CA = 55.6(D), Expected = 56.84, Std = 2.2500, ChiSquare = 5.8156e-01 1.K50 CB = 33.3(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.0259e-01 1.K50 H = 8.09(D), Expected = 8.22, Std = 0.6400, ChiSquare = 8.3904e-01 1.K50 HA = 4.56(D), Expected = 4.28, Std = 0.4500, ChiSquare = 5.3380e-01 1.K50 HB2 = 1.86(D), Expected = 1.79, Std = 0.2500, ChiSquare = 7.7948e-01 1.K50 HB3 = 1.73(D), Expected = 1.78, Std = 0.2600, ChiSquare = 8.4750e-01 1.K50 HG2 = 1.56(D), Expected = 1.38, Std = 0.2700, ChiSquare = 5.0499e-01 1.K50 HG3 = 1.41(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.9030e-01 1.K50 HD2 = 1.73(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.3123e-01 1.K50 HD3 = 1.73(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.3123e-01 1.K50 HE2 = 3.08(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.5325e-01 1.K50 HE3 = 3.08(D), Expected = 2.93, Std = 0.2000, ChiSquare = 4.5325e-01 1.T51 CA = 59.3(D), Expected = 62.15, Std = 2.7200, ChiSquare = 2.9473e-01 1.T51 CB = 71.9(D), Expected = 69.64, Std = 1.7000, ChiSquare = 1.8371e-01 1.T51 H = 8.31(D), Expected = 8.27, Std = 0.6200, ChiSquare = 9.4856e-01 1.T51 HA = 5.73(D), Expected = 4.48, Std = 0.5000, ChiSquare = 1.2419e-02 1.T51 HB = 3.88(D), Expected = 4.17, Std = 0.3700, ChiSquare = 4.3317e-01 1.T51 HG21 = 1.06(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.2098e-01 1.T51 HG22 = 1.06(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.2098e-01 1.T51 HG23 = 1.06(D), Expected = 1.16, Std = 0.2800, ChiSquare = 7.2098e-01 1.G52 CA = 45.6(D), Expected = 45.33, Std = 1.4200, ChiSquare = 8.4920e-01 1.G52 H = 8.63(D), Expected = 8.34, Std = 0.7400, ChiSquare = 6.9514e-01 1.G52 HA2 = 4.09(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.2634e-01 1.G52 HA3 = 3.92(D), Expected = 3.93, Std = 0.4000, ChiSquare = 9.8006e-01 1.F53 CA = 58.0(D), Expected = 58.25, Std = 2.7300, ChiSquare = 9.2704e-01 1.F53 CB = 42.8(D), Expected = 39.95, Std = 2.0400, ChiSquare = 1.6240e-01 1.F53 H = 9.02(D), Expected = 8.42, Std = 0.7400, ChiSquare = 4.1747e-01 1.F53 HA = 5.86(D), Expected = 4.62, Std = 0.5800, ChiSquare = 3.2522e-02 1.F53 HB2 = 3.21(D), Expected = 2.99, Std = 0.3700, ChiSquare = 5.5211e-01 1.F53 HB3 = 2.75(D), Expected = 2.97, Std = 0.3800, ChiSquare = 5.6262e-01 1.V54 CA = 57.6(D), Expected = 62.48, Std = 3.0400, ChiSquare = 1.0844e-01 1.V54 CB = 33.3(D), Expected = 32.66, Std = 1.9100, ChiSquare = 7.3757e-01 1.V54 H = 9.15(D), Expected = 8.29, Std = 0.7100, ChiSquare = 2.2579e-01 1.V54 HA = 4.79(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.6905e-01 1.V54 HB = 1.74(D), Expected = 1.99, Std = 0.3300, ChiSquare = 4.4871e-01 1.V54 HG11 = 1.08(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.7406e-01 1.V54 HG12 = 1.08(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.7406e-01 1.V54 HG13 = 1.08(D), Expected = 0.84, Std = 0.2700, ChiSquare = 3.7406e-01 1.V54 HG21 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V54 HG22 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V54 HG23 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.P55 HA = 3.23(D), Expected = 4.41, Std = 0.3600, ChiSquare = 1.0463e-03 1.P55 HB2 = 1.29(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.1329e-02 1.P55 HB3 = 1.29(D), Expected = 2.05, Std = 0.3900, ChiSquare = 5.1329e-02 1.P55 HG2 = 0.56(S), Expected = 1.93, Std = 0.3600, ChiSquare = 1.4149e-04 1.P55 HG3 = 0.23(S), Expected = 1.92, Std = 0.3700, ChiSquare = 4.9342e-06 1.P55 HD2 = 2.28(S), Expected = 3.64, Std = 0.3600, ChiSquare = 1.5823e-04 1.P55 HD3 = 2.01(S), Expected = 3.63, Std = 0.4000, ChiSquare = 5.1218e-05 1.N57 CA = 53.9(D), Expected = 53.43, Std = 1.9400, ChiSquare = 8.0857e-01 1.N57 CB = 36.6(D), Expected = 38.66, Std = 1.7800, ChiSquare = 2.4715e-01 1.N57 HA = 4.48(D), Expected = 4.70, Std = 0.3900, ChiSquare = 5.7268e-01 1.N57 HB2 = 2.85(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.8309e-01 1.N57 HB3 = 2.65(D), Expected = 2.78, Std = 0.3400, ChiSquare = 7.0220e-01 1.N57 HD21 = 7.49(D), Expected = 7.27, Std = 0.5200, ChiSquare = 6.7224e-01 1.N57 HD22 = 6.69(D), Expected = 7.20, Std = 0.5200, ChiSquare = 3.2671e-01 1.Y58 CA = 59.1(D), Expected = 58.02, Std = 2.6400, ChiSquare = 6.8247e-01 1.Y58 CB = 38.1(D), Expected = 39.16, Std = 2.2300, ChiSquare = 6.3455e-01 1.Y58 H = 7.95(D), Expected = 8.37, Std = 0.7500, ChiSquare = 5.7548e-01 1.Y58 HA = 4.46(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.6145e-01 1.Y58 HB2 = 3.21(D), Expected = 2.91, Std = 0.3700, ChiSquare = 4.1747e-01 1.Y58 HB3 = 3.03(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.4569e-01 1.V59 CA = 58.7(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.1371e-01 1.V59 CB = 35.5(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.3704e-01 1.V59 H = 7.30(D), Expected = 8.29, Std = 0.7100, ChiSquare = 1.6321e-01 1.V59 HA = 5.08(D), Expected = 4.16, Std = 0.5700, ChiSquare = 1.0652e-01 1.V59 HB = 1.84(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.4944e-01 1.V59 HG11 = 0.73(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.8371e-01 1.V59 HG12 = 0.73(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.8371e-01 1.V59 HG13 = 0.73(D), Expected = 0.84, Std = 0.2700, ChiSquare = 6.8371e-01 1.V59 HG21 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V59 HG22 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.V59 HG23 = 0.71(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.7903e-01 1.E60 CA = 54.4(D), Expected = 57.42, Std = 2.1900, ChiSquare = 1.6790e-01 1.E60 CB = 33.3(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.9185e-02 1.E60 H = 8.67(D), Expected = 8.34, Std = 0.6100, ChiSquare = 5.8852e-01 1.E60 HA = 4.78(D), Expected = 4.26, Std = 0.4300, ChiSquare = 2.2655e-01 1.E60 HB2 = 1.95(D), Expected = 2.04, Std = 0.2200, ChiSquare = 6.8247e-01 1.E60 HB3 = 1.80(D), Expected = 2.04, Std = 0.2300, ChiSquare = 2.9673e-01 1.E60 HG2 = 2.10(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.1731e-01 1.E60 HG3 = 2.10(D), Expected = 2.31, Std = 0.2100, ChiSquare = 3.1731e-01 1.R61 CA = 56.5(D), Expected = 56.95, Std = 2.4100, ChiSquare = 8.5188e-01 1.R61 CB = 31.2(D), Expected = 30.66, Std = 1.7700, ChiSquare = 7.6030e-01 1.R61 H = 9.08(D), Expected = 8.24, Std = 0.6000, ChiSquare = 1.6151e-01 1.R61 HA = 4.54(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.3946e-01 1.R61 HB2 = 1.96(D), Expected = 1.79, Std = 0.2800, ChiSquare = 5.4376e-01 1.R61 HB3 = 1.74(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.8640e-01 1.R61 HG2 = 1.73(D), Expected = 1.58, Std = 0.2700, ChiSquare = 5.7851e-01 1.R61 HG3 = 1.55(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.1153e-01 1.R61 HD2 = 3.15(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.3071e-01 1.R61 HD3 = 3.15(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.2757e-01 1.R61 HE = 7.25(D), Expected = 7.32, Std = 0.5200, ChiSquare = 8.9292e-01 1.K62 CA = 55.9(D), Expected = 56.84, Std = 2.2500, ChiSquare = 6.7611e-01 1.K62 CB = 33.2(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.4398e-01 1.K62 H = 8.54(D), Expected = 8.22, Std = 0.6400, ChiSquare = 6.1707e-01 1.K62 HA = 4.37(D), Expected = 4.28, Std = 0.4500, ChiSquare = 8.4148e-01 1.K62 HB2 = 1.77(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.3624e-01 1.K62 HB3 = 1.64(D), Expected = 1.78, Std = 0.2600, ChiSquare = 5.9026e-01 1.K62 HG2 = 1.36(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.4095e-01 1.K62 HG3 = 1.36(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.7249e-01 1.K62 HD2 = 1.60(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.6809e-01 1.K62 HD3 = 1.60(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.6809e-01 1.K62 HE2 = 2.92(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.6012e-01 1.K62 HE3 = 2.87(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.6418e-01 1.N63 CA = 53.3(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.4657e-01 1.N63 CB = 39.0(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.4852e-01 1.N63 H = 8.66(D), Expected = 8.37, Std = 0.6500, ChiSquare = 6.5549e-01 1.N63 HA = 4.76(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.7773e-01 1.N63 HB2 = 2.85(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.8309e-01 1.N63 HB3 = 2.78(D), Expected = 2.78, Std = 0.3400, ChiSquare = 1.0000e+00 1.N63 HD21 = 7.64(D), Expected = 7.27, Std = 0.5200, ChiSquare = 4.7675e-01 1.N63 HD22 = 6.96(D), Expected = 7.20, Std = 0.5200, ChiSquare = 6.4441e-01 1.S64 CA = 58.4(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.3609e-01 1.S64 CB = 63.9(D), Expected = 63.80, Std = 1.5700, ChiSquare = 9.4921e-01 1.S64 H = 8.38(D), Expected = 8.29, Std = 0.6200, ChiSquare = 8.8458e-01 1.S64 HA = 4.42(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.3421e-01 1.S64 HB2 = 3.90(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.4502e-01 1.S64 HB3 = 3.85(D), Expected = 3.87, Std = 0.3100, ChiSquare = 9.4856e-01 1.A65 CA = 52.7(D), Expected = 53.16, Std = 2.0600, ChiSquare = 8.2330e-01 1.A65 CB = 19.3(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.2882e-01 1.A65 H = 8.38(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6418e-01 1.A65 HA = 4.31(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.0524e-01 1.A65 HB1 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A65 HB2 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A65 HB3 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.R66 CA = 56.0(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.9344e-01 1.R66 CB = 30.8(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.3696e-01 1.R66 H = 8.24(D), Expected = 8.24, Std = 0.6000, ChiSquare = 1.0000e+00 1.R66 HA = 4.29(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6375e-01 1.R66 HB2 = 1.85(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.3032e-01 1.R66 HB3 = 1.74(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.8640e-01 1.R66 HG2 = 1.65(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.9544e-01 1.R66 HG3 = 1.65(D), Expected = 1.58, Std = 0.2700, ChiSquare = 7.9544e-01 1.R66 HD2 = 3.21(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.2797e-01 1.R66 HD3 = 3.21(D), Expected = 3.13, Std = 0.2200, ChiSquare = 7.1613e-01 1.A67 CA = 52.5(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.4867e-01 1.A67 CB = 19.2(D), Expected = 18.90, Std = 1.8500, ChiSquare = 8.7118e-01 1.A67 H = 8.29(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.8076e-01 1.A67 HA = 4.29(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.4306e-01 1.A67 HB1 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A67 HB2 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A67 HB3 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A68 H = 8.27(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0712e-01 1.A68 HA = 4.29(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.4306e-01 1.A68 HB1 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A68 HB2 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A68 HB3 = 1.39(D), Expected = 1.38, Std = 0.2500, ChiSquare = 9.6809e-01 1.A69 CA = 52.5(D), Expected = 53.16, Std = 2.0600, ChiSquare = 7.4867e-01 1.A69 H = 8.24(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4685e-01 1.A69 HA = 4.32(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.8640e-01 1.A69 HB1 = 1.38(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.0000e+00 1.A69 HB2 = 1.38(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.0000e+00 1.A69 HB3 = 1.38(D), Expected = 1.38, Std = 0.2500, ChiSquare = 1.0000e+00 1.N70 CA = 53.3(D), Expected = 53.43, Std = 1.9400, ChiSquare = 9.4657e-01 1.N70 CB = 39.0(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.4852e-01 1.N70 H = 8.39(D), Expected = 8.37, Std = 0.6500, ChiSquare = 9.7545e-01 1.N70 HA = 4.75(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.9799e-01 1.N70 HB2 = 2.88(D), Expected = 2.80, Std = 0.3400, ChiSquare = 8.1398e-01 1.N70 HB3 = 2.79(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.7654e-01 1.S71 CA = 58.4(D), Expected = 58.57, Std = 2.1200, ChiSquare = 9.3609e-01 1.S71 CB = 64.2(D), Expected = 63.80, Std = 1.5700, ChiSquare = 7.9890e-01 1.S71 H = 8.25(D), Expected = 8.29, Std = 0.6200, ChiSquare = 9.4856e-01 1.S71 HA = 4.52(D), Expected = 4.51, Std = 0.4300, ChiSquare = 9.8145e-01 1.S71 HB2 = 3.93(D), Expected = 3.88, Std = 0.2900, ChiSquare = 8.6311e-01 1.S71 HB3 = 3.87(D), Expected = 3.87, Std = 0.3100, ChiSquare = 1.0000e+00 1.S72 CA = 60.1(D), Expected = 58.57, Std = 2.1200, ChiSquare = 4.7048e-01 1.S72 CB = 64.9(D), Expected = 63.80, Std = 1.5700, ChiSquare = 4.8353e-01 1.S72 H = 8.04(D), Expected = 8.29, Std = 0.6200, ChiSquare = 6.8678e-01 1.S72 HA = 4.30(D), Expected = 4.51, Std = 0.4300, ChiSquare = 6.2529e-01 1.S72 HB2 = 3.87(D), Expected = 3.88, Std = 0.2900, ChiSquare = 9.7249e-01 1.S72 HB3 = 3.87(D), Expected = 3.87, Std = 0.3100, ChiSquare = 1.0000e+00