Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.Q2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Q 0.3 K 0.28 C 0.27 E 0.08 R 0.03 C Shift Assignments>> CA :: 56.911(D) CB :: 29.334(D) CG :: 33.860(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.288 HA :: 4.274(D) HB2 :: 2.055(D) HB3 :: 2.134(D) HG2 :: 2.408(D) HG3 :: 2.408(D) HE21 :: 6.719 HE22 :: 7.492 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> NE2 :: 110.790 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.29 E 0.25 Q 0.2 K 0.19 I 0.04 R 0.01 C Shift Assignments>> CA :: 57.955(D) CB :: 29.205(D) CG :: 35.066(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.786 HA :: 4.262(D) HB2 :: 2.053(D) HB3 :: 2.107(D) HG2 :: 2.407(D) HG3 :: 2.407(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.794 Ave N Shift Values>> N :: 120.67(3.48) 1.E4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.3 E 0.25 Q 0.19 K 0.19 I 0.04 R 0.01 C Shift Assignments>> CA :: 58.119(D) CB :: 29.214(D) CG :: 35.066(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.443 HA :: 4.232(D) HB2 :: 2.109(D) HB3 :: 2.109(D) HG2 :: 2.405(D) HG3 :: 2.405(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.535 Ave N Shift Values>> N :: 120.67(3.48) 1.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> CA :: 64.636(D) CB :: 32.273(D) CG1 :: 20.831(D) CG2 :: 21.174(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.927 HA :: 3.924(D) HB :: 2.159(D) HG11 :: 0.999(D) HG12 :: 0.999(D) HG13 :: 0.999(D) HG21 :: 1.042(D) HG22 :: 1.042(D) HG23 :: 1.042(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.038 Ave N Shift Values>> N :: 121.14(4.54) 1.S6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.700 CB :: 63.604(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.203 HA :: 4.454(D) HB2 :: 4.010(D) HB3 :: 4.087(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.690 Ave N Shift Values>> N :: 116.28(3.52) 1.V7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> CA :: 64.374(D) CB :: 31.887(D) CG1 :: 20.356(D) CG2 :: 21.569(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.890 HA :: 3.834(D) HB :: 2.218(D) HG11 :: 0.996(D) HG12 :: 0.996(D) HG13 :: 0.996(D) HG21 :: 1.077(D) HG22 :: 1.077(D) HG23 :: 1.077(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.654 Ave N Shift Values>> N :: 121.14(4.54) 1.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> CA :: 66.049(D) CB :: 37.508(D) CG1 :: 28.645(D) CG2 :: 16.984(D) CD1 :: 11.660(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.799 HA :: 3.828(D) HB :: 1.945(D) HG12 :: 1.283(D) HG13 :: 1.658(D) HG21 :: 0.968(D) HG22 :: 0.968(D) HG23 :: 0.968(D) HD11 :: 0.878(D) HD12 :: 0.878(D) HD13 :: 0.878(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.442 Ave N Shift Values>> N :: 121.46(4.28) 1.D9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> F 0.37 C 0.16 L 0.14 D 0.12 I 0.09 K 0.07 N 0.01 C Shift Assignments>> CA :: 57.703 CB :: 40.419(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.154 HA :: 4.408(D) HB2 :: 2.882(D) HB3 :: 2.711(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.365 Ave N Shift Values>> N :: 120.65(3.86) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.82 I 0.1 C 0.05 C Shift Assignments>> CA :: 55.225(D) CB :: 17.769(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.802 HA :: 4.173(D) HB1 :: 1.583(D) HB2 :: 1.583(D) HB3 :: 1.583(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.212 Ave N Shift Values>> N :: 123.23(3.54) 1.L11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.54 C 0.43 R 0.01 C Shift Assignments>> CA :: 58.235(D) CB :: 41.903(D) CG :: 26.840(D) CD1 :: 23.373(D) CD2 :: 24.505(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.367 HA :: 4.209(D) HB2 :: 1.785(D) HB3 :: 1.897(D) HG :: 1.826(D) HD11 :: 0.913(D) HD12 :: 0.913(D) HD13 :: 0.913(D) HD21 :: 0.943(D) HD22 :: 0.943(D) HD23 :: 0.943(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.003 Ave N Shift Values>> N :: 121.86(3.9) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.54 L 0.41 R 0.01 A 0.01 C Shift Assignments>> CA :: 57.848(D) CB :: 41.532(D) CG :: 26.844(D) CD1 :: 22.007(D) CD2 :: 25.025(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.635 HA :: 4.134(D) HB2 :: 1.486(D) HB3 :: 1.977(D) HG :: 1.962(D) HD11 :: 0.881(D) HD12 :: 0.881(D) HD13 :: 0.881(D) HD21 :: 0.924(D) HD22 :: 0.924(D) HD23 :: 0.924(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.039 Ave N Shift Values>> N :: 121.86(3.9) 1.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.79 I 0.12 C 0.06 C Shift Assignments>> CA :: 55.439(D) CB :: 17.894(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.000 HA :: 4.129(D) HB1 :: 1.593(D) HB2 :: 1.593(D) HB3 :: 1.593(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.921 Ave N Shift Values>> N :: 123.23(3.54) 1.D14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> F 0.36 C 0.15 L 0.15 D 0.14 I 0.07 K 0.07 N 0.02 C Shift Assignments>> CA :: 57.473 CB :: 40.391(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.991 HA :: 4.577(D) HB2 :: 2.974(D) HB3 :: 2.803(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.638 Ave N Shift Values>> N :: 120.65(3.86) 1.I15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> CA :: 65.237(D) CB :: 38.160(D) CG1 :: 29.001(D) CG2 :: 16.730(D) CD1 :: 12.631(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.438 HA :: 3.768(D) HB :: 2.046(D) HG12 :: 1.138(D) HG13 :: 1.872(D) HG21 :: 0.917(D) HG22 :: 0.917(D) HG23 :: 0.917(D) HD11 :: 0.882(D) HD12 :: 0.882(D) HD13 :: 0.882(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.184 Ave N Shift Values>> N :: 121.46(4.28) 1.R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.48 R 0.36 G 0.1 K 0.03 C Shift Assignments>> CA :: 60.109(D) CB :: 30.230(D) CG :: 28.000(D) CD :: 43.518(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.411 HA :: 4.071(D) HB2 :: 1.976(D) HB3 :: 2.024(D) HG2 :: 1.651(D) HG3 :: 1.955(D) HD2 :: 3.227(D) HD3 :: 3.227(D) HE :: 7.169 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.409 NE :: 83.572 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.47 K 0.43 R 0.08 C Shift Assignments>> CA :: 59.612(D) CB :: 32.441(D) CG :: 25.029(D) CD :: 29.566(D) CE :: 42.148(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.176 HA :: 4.142(D) HB2 :: 2.037(D) HB3 :: 2.037(D) HG2 :: 1.484(D) HG3 :: 1.683(D) HD2 :: 1.791(D) HD3 :: 1.791(D) HE2 :: 2.994(D) HE3 :: 2.994(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.600 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.87 C 0.06 L 0.05 C Shift Assignments>> CA :: 46.958 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.238 HA2 :: 3.859(D) HA3 :: 3.963(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.659 Ave N Shift Values>> N :: 109.67(3.87) 1.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> F 0.67 C 0.32 C Shift Assignments>> CA :: 60.802 CB :: 38.854(D) CD1 :: 131.379 CE1 :: 131.246 CZ :: 129.681 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.255 HA :: 4.381(D) HB2 :: 3.264(D) HB3 :: 3.264(D) HD1 :: 7.312(D) HD2 :: 7.312(D) HE1 :: 7.312 HE2 :: 7.312 HZ :: 7.278(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.955 Ave N Shift Values>> N :: 120.45(4.18) 1.Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.32 K 0.26 Q 0.26 R 0.06 E 0.05 I 0.02 C Shift Assignments>> CA :: 58.641(D) CB :: 28.477(D) CG :: 33.755(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.225 HA :: 4.093(D) HB2 :: 2.255(D) HB3 :: 2.325(D) HG2 :: 2.550(D) HG3 :: 2.480(D) HE21 :: 6.779 HE22 :: 7.263 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.911 NE2 :: 109.819 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.53 C 0.44 C Shift Assignments>> CA :: 58.093(D) CB :: 41.941(D) CG :: 26.943(D) CD1 :: 23.091(D) CD2 :: 24.037(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.385 HA :: 4.182(D) HB2 :: 1.671(D) HB3 :: 1.906(D) HG :: 1.802(D) HD11 :: 0.917(D) HD12 :: 0.917(D) HD13 :: 0.917(D) HD21 :: 0.940(D) HD22 :: 0.940(D) HD23 :: 0.940(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.882 Ave N Shift Values>> N :: 121.86(3.9) 1.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.43 R 0.43 G 0.06 K 0.06 C Shift Assignments>> CA :: 58.560(D) CB :: 30.133(D) CG :: 27.750(D) CD :: 43.339(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.937 HA :: 4.122(D) HB2 :: 1.916(D) HB3 :: 1.916(D) HG2 :: 1.663(D) HG3 :: 1.855(D) HD2 :: 3.163(D) HD3 :: 3.163(D) HE :: 7.207 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.246 NE :: 83.871 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> K 0.44 C 0.42 R 0.12 C Shift Assignments>> CA :: 57.552(D) CB :: 32.552(D) CG :: 24.790(D) CD :: 29.175(D) CE :: 42.163(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.042 HA :: 4.177(D) HB2 :: 1.866(D) HB3 :: 1.904(D) HG2 :: 1.440(D) HG3 :: 1.492(D) HD2 :: 1.687(D) HD3 :: 1.687(D) HE2 :: 2.982(D) HE3 :: 2.982(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.769 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 63.434(D) CB :: 69.929(D) CG2 :: 21.192(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.883 HA :: 4.259(D) HB :: 4.356(D) HG21 :: 1.296(D) HG22 :: 1.296(D) HG23 :: 1.296(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.667 Ave N Shift Values>> N :: 115.42(4.75) 1.A25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 53.430(D) CB :: 18.653(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.067 HA :: 4.301(D) HB1 :: 1.485(D) HB2 :: 1.485(D) HB3 :: 1.485(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.854 Ave N Shift Values>> N :: 123.23(3.54) 1.R26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.49 C 0.37 G 0.06 K 0.05 C Shift Assignments>> CA :: 55.988(D) CB :: 30.831(D) CG :: 27.133(D) CD :: 43.338(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.939 HA :: 4.323(D) HB2 :: 1.841(D) HB3 :: 1.967(D) HG2 :: 1.711(D) HG3 :: 1.765(D) HD2 :: 3.239(D) HD3 :: 3.239(D) HE :: 7.238 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.544 NE :: 84.224 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.NH227 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 25 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 25 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 25 #Suspicious: 0 C Shift Results: #Consistent: 8 #Duplicate: 80 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 34 #Duplicate: 159 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 29 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q2 CA = 56.911(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.7340e-01 1.Q2 CB = 29.334(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3694e-01 1.Q2 CG = 33.860(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.2822e-01 1.Q2 HA = 4.274(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9275e-01 1.Q2 HB2 = 2.055(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.8404e-01 1.Q2 HB3 = 2.134(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.8390e-01 1.Q2 HG2 = 2.408(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.4448e-01 1.Q2 HG3 = 2.408(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.8408e-01 1.E3 CA = 57.955(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.6126e-01 1.E3 CB = 29.205(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3977e-01 1.E3 CG = 35.066(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.8032e-01 1.E3 HA = 4.262(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.7665e-01 1.E3 HB2 = 2.053(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7513e-01 1.E3 HB3 = 2.107(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.1097e-01 1.E3 HG2 = 2.407(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.1416e-01 1.E3 HG3 = 2.407(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.7545e-01 1.E4 CA = 58.119(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0224e-01 1.E4 CB = 29.214(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.4351e-01 1.E4 CG = 35.066(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.8032e-01 1.E4 HA = 4.232(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.6498e-01 1.E4 HB2 = 2.109(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.7170e-01 1.E4 HB3 = 2.109(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.0488e-01 1.E4 HG2 = 2.405(D), Expected = 2.27, Std = 0.2100, ChiSquare = 5.2032e-01 1.E4 HG3 = 2.405(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.8109e-01 1.V5 CA = 64.636(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.5304e-01 1.V5 CB = 32.273(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.9849e-01 1.V5 CG1 = 20.831(D), Expected = 21.49, Std = 1.3600, ChiSquare = 6.2799e-01 1.V5 CG2 = 21.174(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.5604e-01 1.V5 HA = 3.924(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.4651e-01 1.V5 HB = 2.159(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.7591e-01 1.V5 HG11 = 0.999(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.1569e-01 1.V5 HG12 = 0.999(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.1569e-01 1.V5 HG13 = 0.999(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.1569e-01 1.V5 HG21 = 1.042(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8743e-01 1.V5 HG22 = 1.042(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8743e-01 1.V5 HG23 = 1.042(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.8743e-01 1.S6 CB = 63.604(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.9464e-01 1.S6 HA = 4.454(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.4817e-01 1.S6 HB2 = 4.010(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.0306e-01 1.S6 HB3 = 4.087(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.8006e-01 1.V7 CA = 64.374(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.1006e-01 1.V7 CB = 31.887(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.3768e-01 1.V7 CG1 = 20.356(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.0438e-01 1.V7 CG2 = 21.569(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.4298e-01 1.V7 HA = 3.834(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.3935e-01 1.V7 HB = 2.218(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.5703e-01 1.V7 HG11 = 0.996(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2317e-01 1.V7 HG12 = 0.996(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2317e-01 1.V7 HG13 = 0.996(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2317e-01 1.V7 HG21 = 1.077(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2252e-01 1.V7 HG22 = 1.077(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2252e-01 1.V7 HG23 = 1.077(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2252e-01 1.I8 CA = 66.049(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.7652e-02 1.I8 CB = 37.508(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7859e-01 1.I8 CG1 = 28.645(D), Expected = 27.71, Std = 1.6800, ChiSquare = 5.7784e-01 1.I8 CG2 = 16.984(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.8807e-01 1.I8 CD1 = 11.660(D), Expected = 13.43, Std = 1.6700, ChiSquare = 2.8920e-01 1.I8 HA = 3.828(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.2963e-01 1.I8 HB = 1.945(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.6938e-01 1.I8 HG12 = 1.283(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.9402e-01 1.I8 HG13 = 1.658(D), Expected = 1.19, Std = 0.4100, ChiSquare = 2.5368e-01 1.I8 HG21 = 0.968(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6336e-01 1.I8 HG22 = 0.968(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6336e-01 1.I8 HG23 = 0.968(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.6336e-01 1.I8 HD11 = 0.878(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.9476e-01 1.I8 HD12 = 0.878(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.9476e-01 1.I8 HD13 = 0.878(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.9476e-01 1.D9 CB = 40.419(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.7598e-01 1.D9 HA = 4.408(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.6953e-01 1.D9 HB2 = 2.882(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.3323e-01 1.D9 HB3 = 2.711(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.5547e-01 1.A10 CA = 55.225(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9233e-01 1.A10 CB = 17.769(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.9768e-01 1.A10 HA = 4.173(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.4326e-01 1.A10 HB1 = 1.583(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7017e-01 1.A10 HB2 = 1.583(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7017e-01 1.A10 HB3 = 1.583(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7017e-01 1.L11 CA = 58.235(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.1956e-01 1.L11 CB = 41.903(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.2861e-01 1.L11 CG = 26.840(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.5650e-01 1.L11 CD1 = 23.373(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.9690e-01 1.L11 CD2 = 24.505(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.8897e-01 1.L11 HA = 4.209(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.1330e-01 1.L11 HB2 = 1.785(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.0676e-01 1.L11 HB3 = 1.897(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9500e-01 1.L11 HG = 1.826(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.3828e-01 1.L11 HD11 = 0.913(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6047e-01 1.L11 HD12 = 0.913(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6047e-01 1.L11 HD13 = 0.913(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6047e-01 1.L11 HD21 = 0.943(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6265e-01 1.L11 HD22 = 0.943(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6265e-01 1.L11 HD23 = 0.943(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6265e-01 1.L12 CA = 57.848(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9556e-01 1.L12 CB = 41.532(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7900e-01 1.L12 CG = 26.844(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.5360e-01 1.L12 CD1 = 22.007(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.7954e-02 1.L12 CD2 = 25.025(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.6629e-01 1.L12 HA = 4.134(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.9229e-01 1.L12 HB2 = 1.486(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.1533e-01 1.L12 HB3 = 1.977(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.0428e-01 1.L12 HG = 1.962(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.7078e-01 1.L12 HD11 = 0.881(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3989e-01 1.L12 HD12 = 0.881(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3989e-01 1.L12 HD13 = 0.881(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.3989e-01 1.L12 HD21 = 0.924(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0352e-01 1.L12 HD22 = 0.924(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0352e-01 1.L12 HD23 = 0.924(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.0352e-01 1.A13 CA = 55.439(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.4560e-01 1.A13 CB = 17.894(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.4197e-01 1.A13 HA = 4.129(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.6591e-01 1.A13 HB1 = 1.593(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4999e-01 1.A13 HB2 = 1.593(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4999e-01 1.A13 HB3 = 1.593(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4999e-01 1.D14 CB = 40.391(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.6276e-01 1.D14 HA = 4.577(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.6760e-01 1.D14 HB2 = 2.974(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.2861e-01 1.D14 HB3 = 2.803(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.0955e-01 1.I15 CA = 65.237(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.7594e-01 1.I15 CB = 38.160(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.1602e-01 1.I15 CG1 = 29.001(D), Expected = 27.71, Std = 1.6800, ChiSquare = 4.4222e-01 1.I15 CG2 = 16.730(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.5637e-01 1.I15 CD1 = 12.631(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.3233e-01 1.I15 HA = 3.768(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.6190e-01 1.I15 HB = 2.046(D), Expected = 1.78, Std = 0.2900, ChiSquare = 3.5902e-01 1.I15 HG12 = 1.138(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.2259e-01 1.I15 HG13 = 1.872(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.6229e-02 1.I15 HG21 = 0.917(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.8614e-01 1.I15 HG22 = 0.917(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.8614e-01 1.I15 HG23 = 0.917(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.8614e-01 1.I15 HD11 = 0.882(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8608e-01 1.I15 HD12 = 0.882(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8608e-01 1.I15 HD13 = 0.882(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.8608e-01 1.R16 CA = 60.109(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.4833e-01 1.R16 CB = 30.230(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.9731e-01 1.R16 CG = 28.000(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.1032e-01 1.R16 CD = 43.518(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.8414e-01 1.R16 HA = 4.071(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.1861e-01 1.R16 HB2 = 1.976(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.9089e-01 1.R16 HB3 = 2.024(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.4575e-01 1.R16 HG2 = 1.651(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.6418e-01 1.R16 HG3 = 1.955(D), Expected = 1.54, Std = 0.2900, ChiSquare = 1.5242e-01 1.R16 HD2 = 3.227(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.5572e-01 1.R16 HD3 = 3.227(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.2522e-01 1.K17 CA = 59.612(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.2628e-01 1.K17 CB = 32.441(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.4456e-01 1.K17 CG = 25.029(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.0210e-01 1.K17 CD = 29.566(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.7472e-01 1.K17 CE = 42.148(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.5304e-01 1.K17 HA = 4.142(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7112e-01 1.K17 HB2 = 2.037(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.0395e-01 1.K17 HB3 = 2.037(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.7133e-01 1.K17 HG2 = 1.484(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.6105e-01 1.K17 HG3 = 1.683(D), Expected = 1.35, Std = 0.2800, ChiSquare = 2.3433e-01 1.K17 HD2 = 1.791(D), Expected = 1.61, Std = 0.2200, ChiSquare = 4.1066e-01 1.K17 HD3 = 1.791(D), Expected = 1.60, Std = 0.2200, ChiSquare = 3.8530e-01 1.K17 HE2 = 2.994(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.9693e-01 1.K17 HE3 = 2.994(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7449e-01 1.G18 HA2 = 3.859(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.6418e-01 1.G18 HA3 = 3.963(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.6480e-01 1.F19 CB = 38.854(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.8676e-01 1.F19 HA = 4.381(D), Expected = 4.63, Std = 0.5700, ChiSquare = 6.6223e-01 1.F19 HB2 = 3.264(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.7553e-01 1.F19 HB3 = 3.264(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.0372e-01 1.F19 HD1 = 7.312(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.1627e-01 1.F19 HD2 = 7.312(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.1627e-01 1.F19 HZ = 7.278(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.0803e-01 1.Q20 CA = 58.641(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.3317e-01 1.Q20 CB = 28.477(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.9524e-01 1.Q20 CG = 33.755(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.9641e-01 1.Q20 HA = 4.093(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.8748e-01 1.Q20 HB2 = 2.255(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.1222e-01 1.Q20 HB3 = 2.325(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.7603e-01 1.Q20 HG2 = 2.550(D), Expected = 2.32, Std = 0.2700, ChiSquare = 3.9430e-01 1.Q20 HG3 = 2.480(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.1236e-01 1.L21 CA = 58.093(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.4563e-01 1.L21 CB = 41.941(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.4439e-01 1.L21 CG = 26.943(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.8220e-01 1.L21 CD1 = 23.091(D), Expected = 24.72, Std = 1.5900, ChiSquare = 3.0559e-01 1.L21 CD2 = 24.037(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.9390e-01 1.L21 HA = 4.182(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.6905e-01 1.L21 HB2 = 1.671(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.5761e-01 1.L21 HB3 = 1.906(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.8362e-01 1.L21 HG = 1.802(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.7624e-01 1.L21 HD11 = 0.917(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L21 HD12 = 0.917(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L21 HD13 = 0.917(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L21 HD21 = 0.940(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6898e-01 1.L21 HD22 = 0.940(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6898e-01 1.L21 HD23 = 0.940(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.6898e-01 1.R22 CA = 58.560(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.3840e-01 1.R22 CB = 30.133(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.5669e-01 1.R22 CG = 27.750(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.5271e-01 1.R22 CD = 43.339(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.3882e-01 1.R22 HA = 4.122(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.9879e-01 1.R22 HB2 = 1.916(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.4074e-01 1.R22 HB3 = 1.916(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.7743e-01 1.R22 HG2 = 1.663(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.3051e-01 1.R22 HG3 = 1.855(D), Expected = 1.54, Std = 0.2900, ChiSquare = 2.7739e-01 1.R22 HD2 = 3.163(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.5781e-01 1.R22 HD3 = 3.163(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.0854e-01 1.K23 CA = 57.552(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.8436e-01 1.K23 CB = 32.552(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9363e-01 1.K23 CG = 24.790(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.2948e-01 1.K23 CD = 29.175(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.4220e-01 1.K23 CE = 42.163(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.3919e-01 1.K23 HA = 4.177(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.3260e-01 1.K23 HB2 = 1.866(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.3085e-01 1.K23 HB3 = 1.904(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.4358e-01 1.K23 HG2 = 1.440(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.8775e-01 1.K23 HG3 = 1.492(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.1205e-01 1.K23 HD2 = 1.687(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.2634e-01 1.K23 HD3 = 1.687(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9251e-01 1.K23 HE2 = 2.982(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.4419e-01 1.K23 HE3 = 2.982(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.1885e-01 1.T24 CA = 63.434(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.3927e-01 1.T24 CB = 69.929(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0283e-01 1.T24 CG2 = 21.192(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.4706e-01 1.T24 HA = 4.259(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.7540e-01 1.T24 HB = 4.356(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.7300e-01 1.T24 HG21 = 1.296(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9761e-01 1.T24 HG22 = 1.296(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9761e-01 1.T24 HG23 = 1.296(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.9761e-01 1.A25 CA = 53.430(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.8355e-01 1.A25 CB = 18.653(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4533e-01 1.A25 HA = 4.301(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2576e-01 1.A25 HB1 = 1.485(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0360e-01 1.A25 HB2 = 1.485(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0360e-01 1.A25 HB3 = 1.485(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.0360e-01 1.R26 CA = 55.988(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3496e-01 1.R26 CB = 30.831(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.4293e-01 1.R26 CG = 27.133(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.4884e-01 1.R26 CD = 43.338(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.3970e-01 1.R26 HA = 4.323(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.6012e-01 1.R26 HB2 = 1.841(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.5018e-01 1.R26 HB3 = 1.967(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.5973e-01 1.R26 HG2 = 1.711(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.0152e-01 1.R26 HG3 = 1.765(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.3783e-01 1.R26 HD2 = 3.239(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.2001e-01 1.R26 HD3 = 3.239(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.9292e-01