Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.34 L 0.31 G 0.17 D 0.05 F 0.04 C 0.04 K 0.01 C Shift Assignments>> CA :: 43.796(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.876(D) HA3 :: 3.876(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.552(D) CB :: 64.262(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.498(D) HB2 :: 3.858(D) HB3 :: 3.858(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) 1.R3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.47 C 0.39 G 0.08 K 0.04 C Shift Assignments>> CA :: 56.516(D) CB :: 30.959(D) CG :: 27.211(D) CD :: 43.516(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 :: 8.444(D) HA :: 4.250(D) HB2 :: 1.727(D) HB3 :: 1.608(D) HG2 :: 1.501(D) HG3 :: 1.501(D) HD2 :: 3.078(D) HD3 :: 3.078(D) 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 :: 122.938(D) 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.Q4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.28 C 0.26 E 0.09 R 0.02 C Shift Assignments>> CA :: 56.222(D) CB :: 29.382(D) CG :: 33.959(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 :: 8.400(D) HA :: 4.250(D) HB2 :: 1.956(D) HB3 :: 1.956(D) HG2 :: 2.211(D) HG3 :: 2.211(D) HE21 :: 6.800(D) HE22 :: 7.455(D) 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 :: 122.309(D) NE2 :: 112.418(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.68 C 0.31 C Shift Assignments>> CA :: 61.266(D) CB :: 38.646(D) CG1 :: 27.398(D) CG2 :: 17.653(D) CD1 :: 12.861(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 :: 8.131(D) HA :: 4.067(D) HB :: 1.762(D) HG12 :: 1.376(D) HG13 :: 1.066(D) HG21 :: 0.789(D) HG22 :: 0.789(D) HG23 :: 0.789(D) HD11 :: 0.762(D) HD12 :: 0.762(D) HD13 :: 0.762(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 :: 122.804(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.67 C 0.32 C Shift Assignments>> CA :: 62.321(D) CB :: 32.993(D) CG1 :: 21.340(D) CG2 :: 20.561(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 :: 8.087(D) HA :: 4.045(D) HB :: 2.000(D) HG11 :: 0.838(D) HG12 :: 0.838(D) HG13 :: 0.838(D) HG21 :: 0.825(D) HG22 :: 0.825(D) HG23 :: 0.825(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 :: 123.773(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.26 K 0.15 F 0.09 N 0.07 C 0.05 R 0.03 HN Overlap>> 1.A8 1.A8 C Shift Assignments>> CA :: 54.446(D) CB :: 41.477(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 :: 8.202(D) HA :: 4.521(D) HB2 :: 2.665(D) HB3 :: 2.571(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 :: 124.000(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 C 0.02 L 0.01 HN Overlap>> 1.D7 1.D7 C Shift Assignments>> CA :: 53.047(D) CB :: 19.371(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.166(D) HA :: 4.211(D) HB1 :: 1.356(D) HB2 :: 1.356(D) HB3 :: 1.356(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.995(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.33 K 0.26 C 0.24 E 0.12 R 0.02 C Shift Assignments>> CA :: 55.763(D) CB :: 29.465(D) CG :: 34.229(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 :: 8.230(D) HA :: 4.251(D) HB2 :: 1.960(D) HB3 :: 1.960(D) HG2 :: 2.307(D) HG3 :: 2.307(D) HE21 :: 6.829(D) HE22 :: 7.566(D) 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 :: 118.018(D) NE2 :: 112.567(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.97 C 0.01 C Shift Assignments>> CA :: 52.164(D) CB :: 19.211(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.186(D) HA :: 4.366(D) HB1 :: 1.307(D) HB2 :: 1.307(D) HB3 :: 1.307(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.931(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.7 V 0.29 C Shift Assignments>> CA :: 60.004(D) CB :: 35.031(D) CG1 :: 21.661(D) CG2 :: 18.972(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 :: 8.088(D) HA :: 4.513(D) HB :: 1.815(D) HG11 :: 0.768(D) HG12 :: 0.768(D) HG13 :: 0.768(D) HG21 :: 0.759(D) HG22 :: 0.759(D) HG23 :: 0.759(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 :: 119.197(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 W 0.15 R 0.11 V 0.11 E 0.1 H 0.09 K 0.09 Q 0.04 I 0.01 P 0.01 C Shift Assignments>> CA :: 59.537(D) CB :: 31.356(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.322(D) HA :: 3.808(D) HB2 :: 3.231(D) HB3 :: 2.683(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.743(D) Ave N Shift Values>> N :: 120.17(4.64) 1.T13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 66.242(D) CB :: 70.094(D) CG2 :: 23.132(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>> HA :: 4.032(D) HB :: 4.331(D) HG21 :: 1.611(D) HG22 :: 1.611(D) HG23 :: 1.611(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) 1.R14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 R 0.43 G 0.08 K 0.03 C Shift Assignments>> CA :: 58.744(D) CB :: 30.557(D) CG :: 27.178(D) CD :: 43.513(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 :: 8.561(D) HA :: 4.227(D) HB2 :: 1.919(D) HB3 :: 1.919(D) HG2 :: 1.654(D) HG3 :: 1.654(D) HD2 :: 3.204(D) HD3 :: 3.204(D) 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 :: 121.745(D) 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.C15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 K 0.17 V 0.14 Q 0.11 W 0.07 R 0.07 H 0.06 E 0.04 C Shift Assignments>> CA :: 59.151(D) CB :: 33.078(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.109(D) HA :: 4.878(D) HB2 :: 3.210(D) HB3 :: 2.275(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.014(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 R 0.3 K 0.19 G 0.02 C Shift Assignments>> CA :: 58.598(D) CB :: 29.610(D) CG :: 25.646(D) CD :: 28.819(D) CE :: 42.747(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 :: 7.904(D) HA :: 4.120(D) HB2 :: 2.158(D) HB3 :: 1.989(D) HG2 :: 1.258(D) HG3 :: 1.381(D) HD2 :: 1.559(D) HD3 :: 1.707(D) HE2 :: 2.963(D) HE3 :: 2.963(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 :: 116.830(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 E 0.37 I 0.06 K 0.01 C Shift Assignments>> CA :: 56.698(D) CB :: 30.348(D) CG :: 37.695(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 :: 8.310(D) HA :: 4.487(D) HB2 :: 2.260(D) HB3 :: 2.051(D) HG2 :: 2.603(D) HG3 :: 2.453(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 :: 120.535(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 60.751(D) CB :: 63.244(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.742(D) HA :: 4.174(D) HB2 :: 3.893(D) HB3 :: 3.844(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 :: 115.563(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.75 L 0.17 C 0.06 C Shift Assignments>> CA :: 52.204(D) CB :: 21.431(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.009(D) HA :: 3.859(D) HB1 :: 1.034(D) HB2 :: 1.034(D) HB3 :: 1.034(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.998(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.7 L 0.14 C 0.13 C Shift Assignments>> CA :: 55.423(D) CB :: 47.153(S) 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 :: 8.253(D) HA :: 4.852(D) HB2 :: 2.146(D) HB3 :: 2.254(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 :: 117.156(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.67 F 0.23 C 0.08 C Shift Assignments>> CA :: 57.474(D) CB :: 45.110(D) CD1 :: 130.844(D) CD2 :: 130.944(D) CE1 :: 130.980(D) CE2 :: 130.980(D) CZ :: 130.027(D) 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 :: 8.610(D) HA :: 4.984(D) HB2 :: 2.279(D) HB3 :: 2.198(D) HD1 :: 6.499(D) HD2 :: 6.350(D) HE1 :: 7.001(D) HE2 :: 7.001(D) HZ :: 7.129(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 :: 118.473(D) Ave N Shift Values>> N :: 120.45(4.18) 1.W22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> W 0.51 C 0.48 HN Overlap>> 1.L30 1.L30 C Shift Assignments>> CA :: 55.393(D) CB :: 33.204(D) CD1 :: 127.094(D) CE3 :: 120.979(D) CZ2 :: 114.021(D) CZ3 :: 121.121(D) CH2 :: 124.442(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.011(D) HA :: 5.339(D) HB2 :: 2.921(D) HB3 :: 2.784(D) HD1 :: 5.944(S) HE1 :: 9.537(D) HE3 :: 7.192(D) HZ2 :: 7.364(D) HZ3 :: 6.875(D) HH2 :: 7.023(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.148(D) NE1 :: 128.582(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.17 C 0.16 E 0.15 R 0.13 H 0.13 Q 0.1 K 0.07 I 0.02 V 0.02 C Shift Assignments>> CA :: 58.317(D) CB :: 30.183(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.967(D) HA :: 4.641(D) HB2 :: 2.652(D) HB3 :: 2.298(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.463(D) Ave N Shift Values>> N :: 120.17(4.64) 1.F24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.56 C 0.43 C Shift Assignments>> CA :: 61.167(D) CB :: 39.627(D) CD1 :: 130.160(D) CD2 :: 130.160(D) CE1 :: 131.805(D) CE2 :: 131.805(D) CZ :: 130.232(D) 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 :: 8.607(D) HA :: 4.030(D) HB2 :: 3.098(D) HB3 :: 3.216(D) HD1 :: 7.290(D) HD2 :: 7.290(D) HE1 :: 7.407(D) HE2 :: 7.407(D) HZ :: 7.398(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 :: 127.283(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.44 I 0.34 E 0.18 K 0.01 C Shift Assignments>> CA :: 59.668(D) CB :: 29.434(D) CG :: 37.780(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 :: 8.435(D) HA :: 4.026(D) HB2 :: 1.257(S) HB3 :: 0.893(S) HG2 :: 2.031(D) HG3 :: 1.881(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 :: 121.245(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 I 0.2 V 0.19 P 0.16 W 0.09 E 0.02 R 0.02 H 0.01 K 0.01 Q 0.01 C Shift Assignments>> CA :: 62.538(D) CB :: 30.090(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.099(D) HA :: 4.100(D) HB2 :: 2.990(D) HB3 :: 2.599(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.811(D) Ave N Shift Values>> N :: 120.17(4.64) 1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 I 0.25 E 0.15 L 0.04 K 0.01 C Shift Assignments>> CA :: 57.164(D) CB :: 26.836(D) CG :: 37.393(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 :: 7.440(D) HB2 :: 2.216(D) HB3 :: 2.109(D) HG2 :: 2.106(D) HG3 :: 2.106(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 :: 115.924(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.79 Q 0.13 E 0.06 C Shift Assignments>> CA :: 54.491(D) CB :: 33.422(D) CG :: 34.266(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 :: 6.085(S) HA :: 4.600(D) HB2 :: 1.378(D) HB3 :: 1.378(D) HG2 :: 2.396(D) HG3 :: 2.396(D) HE21 :: 7.269(D) HE22 :: 6.542(D) 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 :: 113.001(D) NE2 :: 108.721(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.4 G 0.37 C 0.18 R 0.03 C Shift Assignments>> CA :: 53.900(D) CB :: 44.522(D) CG :: 26.784(D) CD1 :: 25.937(D) CD2 :: 25.940(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 :: 8.170(D) HA :: 5.237(D) HB2 :: 2.119(D) HB3 :: 1.118(D) HG :: 1.015(D) HD11 :: 1.007(D) HD12 :: 1.007(D) HD13 :: 1.007(D) HD21 :: 0.983(D) HD22 :: 0.983(D) HD23 :: 0.983(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 :: 123.312(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.87 G 0.06 L 0.03 A 0.02 HN Overlap>> 1.W22 1.W22 C Shift Assignments>> CA :: 53.817(D) CB :: 48.428(D) CG :: 26.984(D) CD1 :: 24.622(D) CD2 :: 27.287(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 :: 9.056(D) HB2 :: 1.753(D) HB3 :: 1.533(D) HG :: 0.586(D) HD11 :: 1.200(D) HD12 :: 1.200(D) HD13 :: 1.200(D) HD21 :: 1.598(D) HD22 :: 1.598(D) HD23 :: 1.598(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 :: 121.220(D) Ave N Shift Values>> N :: 121.86(3.9) 1.C31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 K 0.16 W 0.12 R 0.11 V 0.11 H 0.09 E 0.08 Q 0.05 C Shift Assignments>> CA :: 58.887(D) CB :: 32.246(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.563(D) HA :: 5.192(D) HB2 :: 2.917(D) HB3 :: 3.499(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.181(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.48 I 0.27 C 0.14 V 0.07 L 0.01 C Shift Assignments>> CA :: 56.620(D) CB :: 18.723(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.755(D) HA :: 4.367(D) HB1 :: 1.693(D) HB2 :: 1.693(D) HB3 :: 1.693(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.470(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.42 R 0.09 G 0.01 C Shift Assignments>> CA :: 60.067(D) CB :: 32.762(D) CG :: 25.412(D) CD :: 29.086(D) CE :: 42.225(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 :: 8.164(D) HA :: 4.246(D) HB2 :: 1.996(D) HB3 :: 2.060(D) HG2 :: 1.503(D) HG3 :: 1.635(D) HD2 :: 1.744(D) HD3 :: 1.744(D) HE2 :: 3.033(D) HE3 :: 3.033(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 :: 119.603(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.39 P 0.27 I 0.16 C 0.14 W 0.01 C Shift Assignments>> CA :: 65.420(D) CB :: 30.383(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.488(D) HA :: 4.066(D) HB2 :: 3.084(D) HB3 :: 3.157(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.412(D) Ave N Shift Values>> N :: 120.17(4.64) 1.F35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.67 C 0.32 C Shift Assignments>> CA :: 61.474(D) CB :: 39.555(D) CD1 :: 130.622(D) CD2 :: 130.616(D) CE1 :: 129.797(D) CE2 :: 129.797(D) CZ :: 130.077(D) 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 :: 9.542(D) HA :: 4.041(D) HB2 :: 2.901(D) HB3 :: 2.901(D) HD1 :: 6.688(D) HD2 :: 6.418(D) HE1 :: 6.931(D) HE2 :: 6.931(D) HZ :: 6.991(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 :: 121.071(D) Ave N Shift Values>> N :: 120.45(4.18) 1.E36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 E 0.31 I 0.22 K 0.04 Q 0.01 C Shift Assignments>> CA :: 59.933(D) CB :: 29.487(D) CG :: 36.486(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 :: 7.981(D) HA :: 3.715(D) HB2 :: 2.178(D) HB3 :: 2.075(D) HG2 :: 2.499(D) HG3 :: 2.499(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 :: 119.668(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.83 I 0.09 C 0.06 C Shift Assignments>> CA :: 55.226(D) CB :: 18.061(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.137(D) HA :: 3.874(D) HB1 :: 1.596(D) HB2 :: 1.596(D) HB3 :: 1.596(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.177(D) Ave N Shift Values>> N :: 123.23(3.54) 1.H38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.51 C 0.43 H 0.04 C Shift Assignments>> CA :: 59.924(D) CB :: 28.555(D) CD2 :: 127.627(D) CE1 :: 140.351(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.279(D) HA :: 4.043(D) HB2 :: 3.200(D) HB3 :: 2.859(D) HD2 :: 6.824(D) HE1 :: 7.971(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.388(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Q39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.31 C 0.27 K 0.26 E 0.11 R 0.02 C Shift Assignments>> CA :: 56.820(D) CB :: 29.605(D) CG :: 34.002(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 :: 8.104(D) HA :: 3.819(D) HB2 :: 1.704(D) HB3 :: 1.704(D) HG2 :: 1.731(D) HG3 :: 1.731(D) HE21 :: 7.213(D) HE22 :: 7.459(D) 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 :: 114.980(D) NE2 :: 113.099(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.W40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.54 C 0.45 C Shift Assignments>> CA :: 59.578(D) CB :: 28.962(D) CD1 :: 127.365(D) CE3 :: 121.023(D) CZ2 :: 113.840(D) CZ3 :: 121.969(D) CH2 :: 124.600(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.349(D) HA :: 4.054(D) HB2 :: 3.114(D) HB3 :: 2.810(D) HD1 :: 6.362(D) HE1 :: 10.340(D) HE3 :: 7.019(D) HZ2 :: 7.131(D) HZ3 :: 7.038(D) HH2 :: 7.076(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 118.736(D) NE1 :: 130.108(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.F41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.71 C 0.28 C Shift Assignments>> CA :: 60.789(D) CB :: 40.921(D) CD1 :: 130.644(D) CD2 :: 130.644(D) CE1 :: 131.225(D) CE2 :: 131.225(D) 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 :: 7.455(D) HA :: 4.286(D) HB2 :: 3.066(D) HB3 :: 2.408(D) HD1 :: 6.838(D) HD2 :: 6.838(D) HE1 :: 7.330(D) HE2 :: 7.330(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 :: 113.516(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L42 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.42 G 0.31 C 0.18 R 0.03 A 0.03 C Shift Assignments>> CA :: 53.838(D) CB :: 44.243(D) CG :: 26.325(D) CD1 :: 23.491(D) CD2 :: 26.137(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 :: 7.833(D) HA :: 4.181(D) HB2 :: 0.493(D) HB3 :: 0.536(D) HG :: 0.380(S) HD11 :: 0.543(D) HD12 :: 0.543(D) HD13 :: 0.543(D) HD21 :: 0.938(D) HD22 :: 0.938(D) HD23 :: 0.938(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 :: 118.805(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.41 C 0.3 R 0.25 G 0.01 C Shift Assignments>> CA :: 55.141(D) CB :: 31.192(D) CG :: 24.513(D) CD :: 28.926(D) CE :: 42.443(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 :: 7.997(D) HA :: 4.242(D) HB2 :: 1.714(D) HB3 :: 1.627(D) HG2 :: 1.237(D) HG3 :: 1.164(D) HD2 :: 1.487(D) HD3 :: 1.487(D) HE2 :: 2.879(D) HE3 :: 2.821(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 :: 120.854(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H44 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.99 C Shift Assignments>> CA :: 52.378(D) CB :: 38.129(S) CD2 :: 117.395(D) CE1 :: 139.519(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.289(D) HA :: 5.115(D) HB2 :: 3.555(D) HB3 :: 2.868(D) HD2 :: 6.905(D) HE1 :: 7.605(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 122.514(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 C 0.38 K 0.06 Q 0.05 I 0.03 C Shift Assignments>> CA :: 56.528(D) CB :: 30.271(D) CG :: 36.326(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 :: 9.324(D) HA :: 4.571(D) HB2 :: 2.069(D) HB3 :: 2.220(D) HG2 :: 2.283(D) HG3 :: 2.380(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 :: 123.113(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.54 A 0.24 C 0.14 K 0.05 C Shift Assignments>> CA :: 51.676(D) CB :: 23.038(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.335(D) HA :: 5.172(D) HB1 :: 1.367(D) HB2 :: 1.367(D) HB3 :: 1.367(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.233(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.42 C 0.31 G 0.22 K 0.03 C Shift Assignments>> CA :: 53.204(D) CB :: 32.570(D) CG :: 26.697(D) CD :: 43.684(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 :: 8.960(D) HA :: 5.307(D) HB2 :: 2.001(D) HB3 :: 2.094(D) HG2 :: 1.762(D) HG3 :: 1.762(D) HD2 :: 3.338(D) HD3 :: 3.338(D) HE :: 7.279(D) 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 :: 118.539(D) NE :: 84.587(D) 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.P48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.61 C 0.38 C Shift Assignments>> CA :: 62.259(D) CB :: 32.121(D) CG :: 27.673(D) CD :: 51.260(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.421(D) HB2 :: 2.124(D) HB3 :: 1.838(D) HG2 :: 2.084(D) HG3 :: 2.151(D) HD2 :: 3.830(D) HD3 :: 4.020(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.59 C 0.32 R 0.04 A 0.01 C Shift Assignments>> CA :: 55.981(D) CB :: 41.888(D) CG :: 27.290(D) CD1 :: 25.269(D) CD2 :: 23.075(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 :: 7.720(D) HA :: 4.018(D) HB2 :: 1.306(D) HB3 :: 1.379(D) HG :: 1.160(D) HD11 :: 0.583(D) HD12 :: 0.583(D) HD13 :: 0.583(D) HD21 :: 0.646(D) HD22 :: 0.646(D) HD23 :: 0.646(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 :: 121.733(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.96 C 0.02 L 0.01 C Shift Assignments>> CA :: 52.185(D) CB :: 19.634(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.988(D) HA :: 4.332(D) HB1 :: 1.284(D) HB2 :: 1.284(D) HB3 :: 1.284(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.477(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 E 0.39 I 0.03 C Shift Assignments>> CA :: 58.155(D) CB :: 31.555(D) CG :: 36.977(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 :: 7.807(D) HA :: 4.070(D) HB2 :: 1.849(D) HB3 :: 2.019(D) HG2 :: 2.174(D) HG3 :: 2.174(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 :: 125.582(D) Ave N Shift Values>> N :: 120.67(3.48) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 45 #Suspicious: 6 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 51 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 51 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 179 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 344 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 54 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G1 CA = 43.796(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4617e-01 1.G1 HA2 = 3.876(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.9945e-01 1.G1 HA3 = 3.876(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.4828e-01 1.S2 CA = 58.552(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3532e-01 1.S2 CB = 64.262(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.5492e-01 1.S2 HA = 4.498(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.6411e-01 1.S2 HB2 = 3.858(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.2988e-01 1.S2 HB3 = 3.858(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.7636e-01 1.R3 CA = 56.516(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.1244e-01 1.R3 CB = 30.959(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.8745e-01 1.R3 CG = 27.211(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.9934e-01 1.R3 CD = 43.516(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.8581e-01 1.R3 H = 8.444(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.3806e-01 1.R3 HA = 4.250(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.1344e-01 1.R3 HB2 = 1.727(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.1550e-01 1.R3 HB3 = 1.608(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.8723e-01 1.R3 HG2 = 1.501(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.9829e-01 1.R3 HG3 = 1.501(D), Expected = 1.54, Std = 0.2900, ChiSquare = 8.9302e-01 1.R3 HD2 = 3.078(D), Expected = 3.12, Std = 0.2400, ChiSquare = 8.6108e-01 1.R3 HD3 = 3.078(D), Expected = 3.10, Std = 0.2600, ChiSquare = 9.3257e-01 1.R3 N = 122.938(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.6126e-01 1.Q4 CA = 56.222(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.7082e-01 1.Q4 CB = 29.382(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.1598e-01 1.Q4 CG = 33.959(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.5772e-01 1.Q4 H = 8.400(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.6030e-01 1.Q4 HA = 4.250(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6375e-01 1.Q4 HB2 = 1.956(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.0692e-01 1.Q4 HB3 = 1.956(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.1920e-01 1.Q4 HG2 = 2.211(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.8643e-01 1.Q4 HG3 = 2.211(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.8530e-01 1.Q4 HE21 = 6.800(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.2818e-01 1.Q4 HE22 = 7.455(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.2284e-01 1.Q4 N = 122.309(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.0162e-01 1.Q4 NE2 = 112.418(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.5003e-01 1.I5 CA = 61.266(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.9787e-01 1.I5 CB = 38.646(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9368e-01 1.I5 CG1 = 27.398(D), Expected = 27.71, Std = 1.6800, ChiSquare = 8.5267e-01 1.I5 CG2 = 17.653(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.2794e-01 1.I5 CD1 = 12.861(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.3332e-01 1.I5 H = 8.131(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.2656e-01 1.I5 HA = 4.067(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.4008e-01 1.I5 HB = 1.762(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.5051e-01 1.I5 HG12 = 1.376(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.1033e-01 1.I5 HG13 = 1.066(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.6232e-01 1.I5 HG21 = 0.789(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.4390e-01 1.I5 HG22 = 0.789(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.4390e-01 1.I5 HG23 = 0.789(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.4390e-01 1.I5 HD11 = 0.762(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7736e-01 1.I5 HD12 = 0.762(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7736e-01 1.I5 HD13 = 0.762(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7736e-01 1.I5 N = 122.804(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.5351e-01 1.V6 CA = 62.321(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5288e-01 1.V6 CB = 32.993(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.8319e-01 1.V6 CG1 = 21.340(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.1218e-01 1.V6 CG2 = 20.561(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.5410e-01 1.V6 H = 8.087(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.6190e-01 1.V6 HA = 4.045(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.0259e-01 1.V6 HB = 2.000(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.5016e-01 1.V6 HG11 = 0.838(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.7545e-01 1.V6 HG12 = 0.838(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.7545e-01 1.V6 HG13 = 0.838(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.7545e-01 1.V6 HG21 = 0.825(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2886e-01 1.V6 HG22 = 0.825(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2886e-01 1.V6 HG23 = 0.825(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.2886e-01 1.V6 N = 123.773(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.6194e-01 1.D7 CA = 54.446(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.0433e-01 1.D7 CB = 41.477(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.1249e-01 1.D7 H = 8.202(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.5228e-01 1.D7 HA = 4.521(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.2928e-01 1.D7 HB2 = 2.665(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.3247e-01 1.D7 HB3 = 2.571(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.5059e-01 1.D7 N = 124.000(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.8546e-01 1.A8 CA = 53.047(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.6254e-01 1.A8 CB = 19.371(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4362e-01 1.A8 H = 8.166(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5481e-01 1.A8 HA = 4.211(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.1133e-01 1.A8 HB1 = 1.356(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.8159e-01 1.A8 HB2 = 1.356(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.8159e-01 1.A8 HB3 = 1.356(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.8159e-01 1.A8 N = 123.995(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2891e-01 1.Q9 CA = 55.763(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.0610e-01 1.Q9 CB = 29.465(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.7990e-01 1.Q9 CG = 34.229(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.7264e-01 1.Q9 H = 8.230(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.8648e-01 1.Q9 HA = 4.251(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.6556e-01 1.Q9 HB2 = 1.960(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.1885e-01 1.Q9 HB3 = 1.960(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.3032e-01 1.Q9 HG2 = 2.307(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.6160e-01 1.Q9 HG3 = 2.307(D), Expected = 2.29, Std = 0.2900, ChiSquare = 9.5325e-01 1.Q9 HE21 = 6.829(D), Expected = 7.24, Std = 0.4500, ChiSquare = 3.6107e-01 1.Q9 HE22 = 7.566(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.1464e-01 1.Q9 N = 118.018(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.0306e-01 1.Q9 NE2 = 112.567(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.8531e-01 1.A10 CA = 52.164(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.2206e-01 1.A10 CB = 19.211(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1254e-01 1.A10 H = 8.186(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8138e-01 1.A10 HA = 4.366(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.0963e-01 1.A10 HB1 = 1.307(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.6864e-01 1.A10 HB2 = 1.307(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.6864e-01 1.A10 HB3 = 1.307(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.6864e-01 1.A10 N = 125.931(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.4547e-01 1.V11 CA = 60.004(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.8472e-01 1.V11 CB = 35.031(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.9863e-01 1.V11 CG1 = 21.661(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.9994e-01 1.V11 CG2 = 18.972(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.4247e-01 1.V11 H = 8.088(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.6304e-01 1.V11 HA = 4.513(D), Expected = 4.19, Std = 0.5800, ChiSquare = 5.7760e-01 1.V11 HB = 1.815(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.0612e-01 1.V11 HG11 = 0.768(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.1152e-01 1.V11 HG12 = 0.768(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.1152e-01 1.V11 HG13 = 0.768(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.1152e-01 1.V11 HG21 = 0.759(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.8358e-01 1.V11 HG22 = 0.759(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.8358e-01 1.V11 HG23 = 0.759(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.8358e-01 1.V11 N = 119.197(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6867e-01 1.C12 CA = 59.537(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.1029e-01 1.C12 CB = 31.356(D), Expected = 32.49, Std = 6.0100, ChiSquare = 8.5034e-01 1.C12 H = 9.322(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.6421e-01 1.C12 HA = 3.808(D), Expected = 4.66, Std = 0.5500, ChiSquare = 1.2136e-01 1.C12 HB2 = 3.231(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.3795e-01 1.C12 HB3 = 2.683(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.5271e-01 1.C12 N = 124.743(D), Expected = 120.17, Std = 4.6400, ChiSquare = 3.2435e-01 1.T13 CA = 66.242(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.2045e-01 1.T13 CB = 70.094(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.2329e-01 1.T13 CG2 = 23.132(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.5409e-01 1.T13 HA = 4.032(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.7257e-01 1.T13 HB = 4.331(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.2564e-01 1.T13 HG21 = 1.611(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0577e-02 1.T13 HG22 = 1.611(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0577e-02 1.T13 HG23 = 1.611(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.0577e-02 1.R14 CA = 58.744(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.9280e-01 1.R14 CB = 30.557(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.3772e-01 1.R14 CG = 27.178(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.7873e-01 1.R14 CD = 43.513(D), Expected = 43.16, Std = 0.8800, ChiSquare = 6.8832e-01 1.R14 H = 8.561(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.9873e-01 1.R14 HA = 4.227(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.7391e-01 1.R14 HB2 = 1.919(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.3281e-01 1.R14 HB3 = 1.919(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.7013e-01 1.R14 HG2 = 1.654(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.5572e-01 1.R14 HG3 = 1.654(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.9424e-01 1.R14 HD2 = 3.204(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.2634e-01 1.R14 HD3 = 3.204(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.8916e-01 1.R14 N = 121.745(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.9734e-01 1.C15 CA = 59.151(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.9829e-01 1.C15 CB = 33.078(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.2206e-01 1.C15 H = 8.109(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.7492e-01 1.C15 HA = 4.878(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.9184e-01 1.C15 HB2 = 3.210(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.6991e-01 1.C15 HB3 = 2.275(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.8124e-01 1.C15 N = 118.014(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.4218e-01 1.K16 CA = 58.598(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.5380e-01 1.K16 CB = 29.610(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.4016e-02 1.K16 CG = 25.646(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.0348e-01 1.K16 CD = 28.819(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.9613e-01 1.K16 CE = 42.747(D), Expected = 41.89, Std = 0.8200, ChiSquare = 2.9597e-01 1.K16 H = 7.904(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.3360e-01 1.K16 HA = 4.120(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3317e-01 1.K16 HB2 = 2.158(D), Expected = 1.78, Std = 0.2500, ChiSquare = 1.3053e-01 1.K16 HB3 = 1.989(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.5641e-01 1.K16 HG2 = 1.258(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.6664e-01 1.K16 HG3 = 1.381(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.1184e-01 1.K16 HD2 = 1.559(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.1668e-01 1.K16 HD3 = 1.707(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.2671e-01 1.K16 HE2 = 2.963(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.2096e-01 1.K16 HE3 = 2.963(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.9101e-01 1.K16 N = 116.830(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.6299e-01 1.E17 CA = 56.698(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.6600e-01 1.E17 CB = 30.348(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4421e-01 1.E17 CG = 37.695(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.8288e-01 1.E17 H = 8.310(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.7296e-01 1.E17 HA = 4.487(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.6323e-01 1.E17 HB2 = 2.260(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.5310e-01 1.E17 HB3 = 2.051(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.9084e-01 1.E17 HG2 = 2.603(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.1280e-01 1.E17 HG3 = 2.453(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.5615e-01 1.E17 N = 120.535(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6906e-01 1.S18 CA = 60.751(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.2651e-01 1.S18 CB = 63.244(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.0716e-01 1.S18 H = 8.742(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.3360e-01 1.S18 HA = 4.174(D), Expected = 4.48, Std = 0.4000, ChiSquare = 4.4427e-01 1.S18 HB2 = 3.893(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.5853e-01 1.S18 HB3 = 3.844(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.8227e-01 1.S18 N = 115.563(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.3859e-01 1.A19 CA = 52.204(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.3641e-01 1.A19 CB = 21.431(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.8585e-01 1.A19 H = 8.009(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5023e-01 1.A19 HA = 3.859(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.6210e-01 1.A19 HB1 = 1.034(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.2422e-01 1.A19 HB2 = 1.034(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.2422e-01 1.A19 HB3 = 1.034(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.2422e-01 1.A19 N = 123.998(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2825e-01 1.D20 CA = 55.423(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.1804e-01 1.D20 CB = 47.153(S), Expected = 40.88, Std = 1.6200, ChiSquare = 1.0785e-04 1.D20 H = 8.253(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.2171e-01 1.D20 HA = 4.852(D), Expected = 4.59, Std = 0.3200, ChiSquare = 4.1293e-01 1.D20 HB2 = 2.146(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.7266e-02 1.D20 HB3 = 2.254(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.4706e-01 1.D20 N = 117.156(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.6537e-01 1.F21 CA = 57.474(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.1359e-01 1.F21 CB = 45.110(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.4295e-02 1.F21 CD1 = 130.844(D), Expected = 131.58, Std = 1.1800, ChiSquare = 5.3281e-01 1.F21 CD2 = 130.944(D), Expected = 131.63, Std = 1.1200, ChiSquare = 5.4021e-01 1.F21 CE1 = 130.980(D), Expected = 130.71, Std = 1.3000, ChiSquare = 8.3547e-01 1.F21 CE2 = 130.980(D), Expected = 130.76, Std = 1.1300, ChiSquare = 8.4564e-01 1.F21 CZ = 130.027(D), Expected = 129.21, Std = 1.4300, ChiSquare = 5.6778e-01 1.F21 H = 8.610(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.2842e-01 1.F21 HA = 4.984(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.3457e-01 1.F21 HB2 = 2.279(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.1337e-02 1.F21 HB3 = 2.198(D), Expected = 2.93, Std = 0.4000, ChiSquare = 6.7250e-02 1.F21 HD1 = 6.499(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0346e-02 1.F21 HD2 = 6.350(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.2003e-02 1.F21 HE1 = 7.001(D), Expected = 7.08, Std = 0.3100, ChiSquare = 7.9885e-01 1.F21 HE2 = 7.001(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.0500e-01 1.F21 HZ = 7.129(D), Expected = 7.00, Std = 0.4200, ChiSquare = 7.5873e-01 1.F21 N = 118.473(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.3624e-01 1.W22 CA = 55.393(D), Expected = 57.66, Std = 2.5800, ChiSquare = 3.7957e-01 1.W22 CB = 33.204(D), Expected = 30.01, Std = 2.0100, ChiSquare = 1.1205e-01 1.W22 CD1 = 127.094(D), Expected = 126.51, Std = 1.8300, ChiSquare = 7.4963e-01 1.W22 CE3 = 120.979(D), Expected = 120.43, Std = 1.7900, ChiSquare = 7.5907e-01 1.W22 CZ2 = 114.021(D), Expected = 114.26, Std = 1.1200, ChiSquare = 8.3102e-01 1.W22 CZ3 = 121.121(D), Expected = 121.35, Std = 1.5300, ChiSquare = 8.8102e-01 1.W22 CH2 = 124.442(D), Expected = 123.86, Std = 1.4200, ChiSquare = 6.8191e-01 1.W22 H = 9.011(D), Expected = 8.29, Std = 0.7900, ChiSquare = 3.6142e-01 1.W22 HA = 5.339(D), Expected = 4.68, Std = 0.5300, ChiSquare = 2.1372e-01 1.W22 HB2 = 2.921(D), Expected = 3.19, Std = 0.3500, ChiSquare = 4.4215e-01 1.W22 HB3 = 2.784(D), Expected = 3.12, Std = 0.3600, ChiSquare = 3.5065e-01 1.W22 HD1 = 5.944(S), Expected = 7.14, Std = 0.3600, ChiSquare = 8.9304e-04 1.W22 HE1 = 9.537(D), Expected = 10.08, Std = 0.6600, ChiSquare = 4.1066e-01 1.W22 HE3 = 7.192(D), Expected = 7.31, Std = 0.4100, ChiSquare = 7.7350e-01 1.W22 HZ2 = 7.364(D), Expected = 7.28, Std = 0.3300, ChiSquare = 7.9907e-01 1.W22 HZ3 = 6.875(D), Expected = 6.86, Std = 0.4000, ChiSquare = 9.7009e-01 1.W22 HH2 = 7.023(D), Expected = 6.98, Std = 0.3900, ChiSquare = 9.1221e-01 1.W22 N = 121.148(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.9872e-01 1.W22 NE1 = 128.582(D), Expected = 129.32, Std = 2.1100, ChiSquare = 7.2652e-01 1.C23 CA = 58.317(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.9593e-01 1.C23 CB = 30.183(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.0108e-01 1.C23 H = 7.967(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.2782e-01 1.C23 HA = 4.641(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.7244e-01 1.C23 HB2 = 2.652(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.8393e-01 1.C23 HB3 = 2.298(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.9811e-01 1.C23 N = 126.463(D), Expected = 120.17, Std = 4.6400, ChiSquare = 1.7502e-01 1.F24 CA = 61.167(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.2969e-01 1.F24 CB = 39.627(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.6211e-01 1.F24 CD1 = 130.160(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.2883e-01 1.F24 CD2 = 130.160(D), Expected = 131.63, Std = 1.1200, ChiSquare = 1.8935e-01 1.F24 CE1 = 131.805(D), Expected = 130.71, Std = 1.3000, ChiSquare = 3.9962e-01 1.F24 CE2 = 131.805(D), Expected = 130.76, Std = 1.1300, ChiSquare = 3.5508e-01 1.F24 CZ = 130.232(D), Expected = 129.21, Std = 1.4300, ChiSquare = 4.7480e-01 1.F24 H = 8.607(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.3156e-01 1.F24 HA = 4.030(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.9251e-01 1.F24 HB2 = 3.098(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.9111e-01 1.F24 HB3 = 3.216(D), Expected = 2.93, Std = 0.4000, ChiSquare = 4.7461e-01 1.F24 HD1 = 7.290(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.5813e-01 1.F24 HD2 = 7.290(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.5813e-01 1.F24 HE1 = 7.407(D), Expected = 7.08, Std = 0.3100, ChiSquare = 2.9150e-01 1.F24 HE2 = 7.407(D), Expected = 7.08, Std = 0.3200, ChiSquare = 3.0684e-01 1.F24 HZ = 7.398(D), Expected = 7.00, Std = 0.4200, ChiSquare = 3.4332e-01 1.F24 N = 127.283(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.0211e-01 1.E25 CA = 59.668(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6125e-01 1.E25 CB = 29.434(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.3771e-01 1.E25 CG = 37.780(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.6051e-01 1.E25 H = 8.435(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.5875e-01 1.E25 HA = 4.026(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.8483e-01 1.E25 HB2 = 1.257(S), Expected = 2.02, Std = 0.2100, ChiSquare = 2.7978e-04 1.E25 HB3 = 0.893(S), Expected = 1.99, Std = 0.2300, ChiSquare = 1.8462e-06 1.E25 HG2 = 2.031(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.5508e-01 1.E25 HG3 = 1.881(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.3489e-02 1.E25 N = 121.245(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.6876e-01 1.C26 CA = 62.538(D), Expected = 58.30, Std = 3.3300, ChiSquare = 2.0313e-01 1.C26 CB = 30.090(D), Expected = 32.49, Std = 6.0100, ChiSquare = 6.8965e-01 1.C26 H = 9.099(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.8996e-01 1.C26 HA = 4.100(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.0859e-01 1.C26 HB2 = 2.990(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.4564e-01 1.C26 HB3 = 2.599(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.2699e-01 1.C26 N = 121.811(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.2359e-01 1.E27 CA = 57.164(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.4050e-01 1.E27 CB = 26.836(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.4987e-02 1.E27 CG = 37.393(D), Expected = 36.11, Std = 1.1900, ChiSquare = 2.8097e-01 1.E27 H = 7.440(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.3143e-01 1.E27 HB2 = 2.216(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.5065e-01 1.E27 HB3 = 2.109(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.0488e-01 1.E27 HG2 = 2.106(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.3483e-01 1.E27 HG3 = 2.106(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.1276e-01 1.E27 N = 115.924(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.7263e-01 1.Q28 CA = 54.491(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.3130e-01 1.Q28 CB = 33.422(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.0057e-02 1.Q28 CG = 34.266(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.4849e-01 1.Q28 H = 6.085(S), Expected = 8.22, Std = 0.5900, ChiSquare = 2.9615e-04 1.Q28 HA = 4.600(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.5325e-01 1.Q28 HB2 = 1.378(D), Expected = 2.05, Std = 0.2500, ChiSquare = 7.1881e-03 1.Q28 HB3 = 1.378(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.1856e-02 1.Q28 HG2 = 2.396(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.7834e-01 1.Q28 HG3 = 2.396(D), Expected = 2.29, Std = 0.2900, ChiSquare = 7.1473e-01 1.Q28 HE21 = 7.269(D), Expected = 7.24, Std = 0.4500, ChiSquare = 9.4862e-01 1.Q28 HE22 = 6.542(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.7732e-01 1.Q28 N = 113.001(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.5670e-02 1.Q28 NE2 = 108.721(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.7128e-02 1.L29 CA = 53.900(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1937e-01 1.L29 CB = 44.522(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.3936e-01 1.L29 CG = 26.784(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.9710e-01 1.L29 CD1 = 25.937(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.4403e-01 1.L29 CD2 = 25.940(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.6624e-01 1.L29 H = 8.170(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2645e-01 1.L29 HA = 5.237(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.1050e-02 1.L29 HB2 = 2.119(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.3438e-01 1.L29 HB3 = 1.118(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.6414e-01 1.L29 HG = 1.015(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.3361e-01 1.L29 HD11 = 1.007(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.5869e-01 1.L29 HD12 = 1.007(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.5869e-01 1.L29 HD13 = 1.007(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.5869e-01 1.L29 HD21 = 0.983(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.8298e-01 1.L29 HD22 = 0.983(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.8298e-01 1.L29 HD23 = 0.983(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.8298e-01 1.L29 N = 123.312(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.0966e-01 1.L30 CA = 53.817(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.9729e-01 1.L30 CB = 48.428(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.1369e-03 1.L30 CG = 26.984(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.5287e-01 1.L30 CD1 = 24.622(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.5085e-01 1.L30 CD2 = 27.287(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.6895e-02 1.L30 H = 9.056(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.0381e-01 1.L30 HB2 = 1.753(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.7406e-01 1.L30 HB3 = 1.533(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.7119e-01 1.L30 HG = 0.586(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.1103e-03 1.L30 HD11 = 1.200(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.0802e-01 1.L30 HD12 = 1.200(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.0802e-01 1.L30 HD13 = 1.200(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.0802e-01 1.L30 HD21 = 1.598(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7616e-03 1.L30 HD22 = 1.598(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7616e-03 1.L30 HD23 = 1.598(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7616e-03 1.L30 N = 121.220(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6965e-01 1.C31 CA = 58.887(D), Expected = 58.30, Std = 3.3300, ChiSquare = 8.6008e-01 1.C31 CB = 32.246(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.6762e-01 1.C31 H = 9.563(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.9990e-02 1.C31 HA = 5.192(D), Expected = 4.66, Std = 0.5500, ChiSquare = 3.3341e-01 1.C31 HB2 = 2.917(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.2215e-01 1.C31 HB3 = 3.499(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.8553e-01 1.C31 N = 122.181(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.6472e-01 1.A32 CA = 56.620(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.8820e-02 1.A32 CB = 18.723(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7538e-01 1.A32 H = 9.755(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.5512e-03 1.A32 HA = 4.367(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.0786e-01 1.A32 HB1 = 1.693(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8709e-01 1.A32 HB2 = 1.693(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8709e-01 1.A32 HB3 = 1.693(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.8709e-01 1.A32 N = 122.470(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.3001e-01 1.K33 CA = 60.067(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.5654e-01 1.K33 CB = 32.762(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.8745e-01 1.K33 CG = 25.412(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.4412e-01 1.K33 CD = 29.086(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.0712e-01 1.K33 CE = 42.225(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.8288e-01 1.K33 H = 8.164(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6544e-01 1.K33 HA = 4.246(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.5650e-01 1.K33 HB2 = 1.996(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.8759e-01 1.K33 HB3 = 2.060(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.3594e-01 1.K33 HG2 = 1.503(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.0897e-01 1.K33 HG3 = 1.635(D), Expected = 1.35, Std = 0.2800, ChiSquare = 3.0875e-01 1.K33 HD2 = 1.744(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.4246e-01 1.K33 HD3 = 1.744(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.1276e-01 1.K33 HE2 = 3.033(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.5202e-01 1.K33 HE3 = 3.033(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.3855e-01 1.K33 N = 119.603(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.0111e-01 1.C34 CA = 65.420(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.2506e-02 1.C34 CB = 30.383(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.2590e-01 1.C34 H = 9.488(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.0125e-01 1.C34 HA = 4.066(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.8014e-01 1.C34 HB2 = 3.084(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.7808e-01 1.C34 HB3 = 3.157(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.6162e-01 1.C34 N = 126.412(D), Expected = 120.17, Std = 4.6400, ChiSquare = 1.7854e-01 1.F35 CA = 61.474(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.8663e-01 1.F35 CB = 39.555(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.3512e-01 1.F35 CD1 = 130.622(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.1687e-01 1.F35 CD2 = 130.616(D), Expected = 131.63, Std = 1.1200, ChiSquare = 3.6528e-01 1.F35 CE1 = 129.797(D), Expected = 130.71, Std = 1.3000, ChiSquare = 4.8249e-01 1.F35 CE2 = 129.797(D), Expected = 130.76, Std = 1.1300, ChiSquare = 3.9410e-01 1.F35 CZ = 130.077(D), Expected = 129.21, Std = 1.4300, ChiSquare = 5.4432e-01 1.F35 H = 9.542(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.0066e-01 1.F35 HA = 4.041(D), Expected = 4.63, Std = 0.5700, ChiSquare = 3.0145e-01 1.F35 HB2 = 2.901(D), Expected = 3.00, Std = 0.3700, ChiSquare = 7.8903e-01 1.F35 HB3 = 2.901(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.4220e-01 1.F35 HD1 = 6.688(D), Expected = 7.06, Std = 0.3100, ChiSquare = 2.3014e-01 1.F35 HD2 = 6.418(D), Expected = 7.06, Std = 0.3100, ChiSquare = 3.8362e-02 1.F35 HE1 = 6.931(D), Expected = 7.08, Std = 0.3100, ChiSquare = 6.3077e-01 1.F35 HE2 = 6.931(D), Expected = 7.08, Std = 0.3200, ChiSquare = 6.4148e-01 1.F35 HZ = 6.991(D), Expected = 7.00, Std = 0.4200, ChiSquare = 9.8290e-01 1.F35 N = 121.071(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.8190e-01 1.E36 CA = 59.933(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.1121e-01 1.E36 CB = 29.487(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6107e-01 1.E36 CG = 36.486(D), Expected = 36.11, Std = 1.1900, ChiSquare = 7.5203e-01 1.E36 H = 7.981(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.5417e-01 1.E36 HA = 3.715(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.9193e-01 1.E36 HB2 = 2.178(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.5182e-01 1.E36 HB3 = 2.075(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.1171e-01 1.E36 HG2 = 2.499(D), Expected = 2.27, Std = 0.2100, ChiSquare = 2.7550e-01 1.E36 HG3 = 2.499(D), Expected = 2.25, Std = 0.2200, ChiSquare = 2.5771e-01 1.E36 N = 119.668(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.7340e-01 1.A37 CA = 55.226(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9210e-01 1.A37 CB = 18.061(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.0405e-01 1.A37 H = 7.137(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6450e-02 1.A37 HA = 3.874(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.8034e-01 1.A37 HB1 = 1.596(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4407e-01 1.A37 HB2 = 1.596(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4407e-01 1.A37 HB3 = 1.596(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4407e-01 1.A37 N = 120.177(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.8845e-01 1.H38 CA = 59.924(D), Expected = 56.52, Std = 2.3100, ChiSquare = 1.4059e-01 1.H38 CB = 28.555(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.1564e-01 1.H38 CD2 = 127.627(D), Expected = 120.49, Std = 3.4200, ChiSquare = 3.6902e-02 1.H38 CE1 = 140.351(D), Expected = 137.71, Std = 2.1200, ChiSquare = 2.1285e-01 1.H38 H = 8.279(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.5426e-01 1.H38 HA = 4.043(D), Expected = 4.61, Std = 0.4300, ChiSquare = 1.8730e-01 1.H38 HB2 = 3.200(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.8118e-01 1.H38 HB3 = 2.859(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.3385e-01 1.H38 HD2 = 6.824(D), Expected = 7.00, Std = 0.4300, ChiSquare = 6.8232e-01 1.H38 HE1 = 7.971(D), Expected = 7.95, Std = 0.4800, ChiSquare = 9.6510e-01 1.H38 N = 119.388(D), Expected = 119.69, Std = 4.0000, ChiSquare = 9.3982e-01 1.Q39 CA = 56.820(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.0700e-01 1.Q39 CB = 29.605(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.1963e-01 1.Q39 CG = 34.002(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.2742e-01 1.Q39 H = 8.104(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.4413e-01 1.Q39 HA = 3.819(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.0536e-01 1.Q39 HB2 = 1.704(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.6636e-01 1.Q39 HB3 = 1.704(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.5908e-01 1.Q39 HG2 = 1.731(D), Expected = 2.32, Std = 0.2700, ChiSquare = 2.9148e-02 1.Q39 HG3 = 1.731(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.3907e-02 1.Q39 HE21 = 7.213(D), Expected = 7.24, Std = 0.4500, ChiSquare = 9.5216e-01 1.Q39 HE22 = 7.459(D), Expected = 7.02, Std = 0.4400, ChiSquare = 3.1841e-01 1.Q39 N = 114.980(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.7260e-01 1.Q39 NE2 = 113.099(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.7490e-01 1.W40 CA = 59.578(D), Expected = 57.66, Std = 2.5800, ChiSquare = 4.5723e-01 1.W40 CB = 28.962(D), Expected = 30.01, Std = 2.0100, ChiSquare = 6.0209e-01 1.W40 CD1 = 127.365(D), Expected = 126.51, Std = 1.8300, ChiSquare = 6.4035e-01 1.W40 CE3 = 121.023(D), Expected = 120.43, Std = 1.7900, ChiSquare = 7.4043e-01 1.W40 CZ2 = 113.840(D), Expected = 114.26, Std = 1.1200, ChiSquare = 7.0766e-01 1.W40 CZ3 = 121.969(D), Expected = 121.35, Std = 1.5300, ChiSquare = 6.8579e-01 1.W40 CH2 = 124.600(D), Expected = 123.86, Std = 1.4200, ChiSquare = 6.0228e-01 1.W40 H = 7.349(D), Expected = 8.29, Std = 0.7900, ChiSquare = 2.3360e-01 1.W40 HA = 4.054(D), Expected = 4.68, Std = 0.5300, ChiSquare = 2.3755e-01 1.W40 HB2 = 3.114(D), Expected = 3.19, Std = 0.3500, ChiSquare = 8.2810e-01 1.W40 HB3 = 2.810(D), Expected = 3.12, Std = 0.3600, ChiSquare = 3.8918e-01 1.W40 HD1 = 6.362(D), Expected = 7.14, Std = 0.3600, ChiSquare = 3.0687e-02 1.W40 HE1 = 10.340(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.9363e-01 1.W40 HE3 = 7.019(D), Expected = 7.31, Std = 0.4100, ChiSquare = 4.7786e-01 1.W40 HZ2 = 7.131(D), Expected = 7.28, Std = 0.3300, ChiSquare = 6.5162e-01 1.W40 HZ3 = 7.038(D), Expected = 6.86, Std = 0.4000, ChiSquare = 6.5632e-01 1.W40 HH2 = 7.076(D), Expected = 6.98, Std = 0.3900, ChiSquare = 8.0556e-01 1.W40 N = 118.736(D), Expected = 121.68, Std = 4.1800, ChiSquare = 4.8124e-01 1.W40 NE1 = 130.108(D), Expected = 129.32, Std = 2.1100, ChiSquare = 7.0881e-01 1.F41 CA = 60.789(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.9184e-01 1.F41 CB = 40.921(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.5599e-01 1.F41 CD1 = 130.644(D), Expected = 131.58, Std = 1.1800, ChiSquare = 4.2765e-01 1.F41 CD2 = 130.644(D), Expected = 131.63, Std = 1.1200, ChiSquare = 3.7867e-01 1.F41 CE1 = 131.225(D), Expected = 130.71, Std = 1.3000, ChiSquare = 6.9199e-01 1.F41 CE2 = 131.225(D), Expected = 130.76, Std = 1.1300, ChiSquare = 6.8070e-01 1.F41 H = 7.455(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.0877e-01 1.F41 HA = 4.286(D), Expected = 4.63, Std = 0.5700, ChiSquare = 5.4617e-01 1.F41 HB2 = 3.066(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.5843e-01 1.F41 HB3 = 2.408(D), Expected = 2.93, Std = 0.4000, ChiSquare = 1.9189e-01 1.F41 HD1 = 6.838(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7391e-01 1.F41 HD2 = 6.838(D), Expected = 7.06, Std = 0.3100, ChiSquare = 4.7391e-01 1.F41 HE1 = 7.330(D), Expected = 7.08, Std = 0.3100, ChiSquare = 4.1998e-01 1.F41 HE2 = 7.330(D), Expected = 7.08, Std = 0.3200, ChiSquare = 4.3466e-01 1.F41 N = 113.516(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.7146e-02 1.L42 CA = 53.838(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0281e-01 1.L42 CB = 44.243(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.0386e-01 1.L42 CG = 26.325(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.7914e-01 1.L42 CD1 = 23.491(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.3955e-01 1.L42 CD2 = 26.137(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.1958e-01 1.L42 H = 7.833(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.4135e-01 1.L42 HA = 4.181(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.6742e-01 1.L42 HB2 = 0.493(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.0188e-03 1.L42 HB3 = 0.536(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.2697e-03 1.L42 HG = 0.380(S), Expected = 1.51, Std = 0.3300, ChiSquare = 6.1652e-04 1.L42 HD11 = 0.543(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.5973e-01 1.L42 HD12 = 0.543(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.5973e-01 1.L42 HD13 = 0.543(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.5973e-01 1.L42 HD21 = 0.938(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7323e-01 1.L42 HD22 = 0.938(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7323e-01 1.L42 HD23 = 0.938(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.7323e-01 1.L42 N = 118.805(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.3343e-01 1.K43 CA = 55.141(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.1092e-01 1.K43 CB = 31.192(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.6932e-01 1.K43 CG = 24.513(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.3866e-01 1.K43 CD = 28.926(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.7489e-01 1.K43 CE = 42.443(D), Expected = 41.89, Std = 0.8200, ChiSquare = 5.0006e-01 1.K43 H = 7.997(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.4771e-01 1.K43 HA = 4.242(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.4926e-01 1.K43 HB2 = 1.714(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.9178e-01 1.K43 HB3 = 1.627(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.7557e-01 1.K43 HG2 = 1.237(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.0897e-01 1.K43 HG3 = 1.164(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.0651e-01 1.K43 HD2 = 1.487(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.7610e-01 1.K43 HD3 = 1.487(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.0751e-01 1.K43 HE2 = 2.879(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.2915e-01 1.K43 HE3 = 2.821(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.5632e-01 1.K43 N = 120.854(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.5854e-01 1.H44 CA = 52.378(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.2961e-02 1.H44 CB = 38.129(S), Expected = 30.24, Std = 2.0700, ChiSquare = 1.3834e-04 1.H44 CD2 = 117.395(D), Expected = 120.49, Std = 3.4200, ChiSquare = 3.6548e-01 1.H44 CE1 = 139.519(D), Expected = 137.71, Std = 2.1200, ChiSquare = 3.9349e-01 1.H44 H = 8.289(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.4256e-01 1.H44 HA = 5.115(D), Expected = 4.61, Std = 0.4300, ChiSquare = 2.4023e-01 1.H44 HB2 = 3.555(D), Expected = 3.10, Std = 0.3600, ChiSquare = 2.0627e-01 1.H44 HB3 = 2.868(D), Expected = 3.04, Std = 0.3800, ChiSquare = 6.5081e-01 1.H44 HD2 = 6.905(D), Expected = 7.00, Std = 0.4300, ChiSquare = 8.2515e-01 1.H44 HE1 = 7.605(D), Expected = 7.95, Std = 0.4800, ChiSquare = 4.7230e-01 1.H44 N = 122.514(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.8019e-01 1.E45 CA = 56.528(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0473e-01 1.E45 CB = 30.271(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.7939e-01 1.E45 CG = 36.326(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.5597e-01 1.E45 H = 9.324(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.2038e-02 1.E45 HA = 4.571(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.3367e-01 1.E45 HB2 = 2.069(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.1550e-01 1.E45 HB3 = 2.220(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.1731e-01 1.E45 HG2 = 2.283(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.5064e-01 1.E45 HG3 = 2.380(D), Expected = 2.25, Std = 0.2200, ChiSquare = 5.5458e-01 1.E45 N = 123.113(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.8267e-01 1.A46 CA = 51.676(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.5967e-01 1.A46 CB = 23.038(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.7729e-02 1.A46 H = 8.335(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.2198e-01 1.A46 HA = 5.172(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.8198e-02 1.A46 HB1 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A46 HB2 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A46 HB3 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A46 N = 126.233(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.9627e-01 1.R47 CA = 53.204(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.2266e-01 1.R47 CB = 32.570(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.0685e-01 1.R47 CG = 26.697(D), Expected = 27.21, Std = 1.2000, ChiSquare = 6.6901e-01 1.R47 CD = 43.684(D), Expected = 43.16, Std = 0.8800, ChiSquare = 5.5154e-01 1.R47 H = 8.960(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.3787e-01 1.R47 HA = 5.307(D), Expected = 4.30, Std = 0.4600, ChiSquare = 2.8587e-02 1.R47 HB2 = 2.001(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.3452e-01 1.R47 HB3 = 2.094(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.3293e-01 1.R47 HG2 = 1.762(D), Expected = 1.57, Std = 0.2700, ChiSquare = 4.7702e-01 1.R47 HG3 = 1.762(D), Expected = 1.54, Std = 0.2900, ChiSquare = 4.4396e-01 1.R47 HD2 = 3.338(D), Expected = 3.12, Std = 0.2400, ChiSquare = 3.6370e-01 1.R47 HD3 = 3.338(D), Expected = 3.10, Std = 0.2600, ChiSquare = 3.5999e-01 1.R47 HE = 7.279(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.4769e-01 1.R47 N = 118.539(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.3895e-01 1.R47 NE = 84.587(D), Expected = 84.63, Std = 1.6800, ChiSquare = 9.7958e-01 1.P48 CA = 62.259(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.8106e-01 1.P48 CB = 32.121(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.1836e-01 1.P48 CG = 27.673(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.4446e-01 1.P48 CD = 51.260(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.4237e-01 1.P48 HA = 4.421(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.4926e-01 1.P48 HB2 = 2.124(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.9996e-01 1.P48 HB3 = 1.838(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.5271e-01 1.P48 HG2 = 2.084(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.1935e-01 1.P48 HG3 = 2.151(D), Expected = 1.90, Std = 0.3300, ChiSquare = 4.4689e-01 1.P48 HD2 = 3.830(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.0705e-01 1.P48 HD3 = 4.020(D), Expected = 3.61, Std = 0.3900, ChiSquare = 2.9313e-01 1.L49 CA = 55.981(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6542e-01 1.L49 CB = 41.888(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.2239e-01 1.L49 CG = 27.290(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.4291e-01 1.L49 CD1 = 25.269(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.2988e-01 1.L49 CD2 = 23.075(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.6629e-01 1.L49 H = 7.720(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.3268e-01 1.L49 HA = 4.018(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.2051e-01 1.L49 HB2 = 1.306(D), Expected = 1.61, Std = 0.3400, ChiSquare = 3.7126e-01 1.L49 HB3 = 1.379(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.9530e-01 1.L49 HG = 1.160(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.8887e-01 1.L49 HD11 = 0.583(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L49 HD12 = 0.583(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L49 HD13 = 0.583(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5089e-01 1.L49 HD21 = 0.646(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.7208e-01 1.L49 HD22 = 0.646(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.7208e-01 1.L49 HD23 = 0.646(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.7208e-01 1.L49 N = 121.733(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7402e-01 1.A50 CA = 52.185(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.2958e-01 1.A50 CB = 19.634(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.3312e-01 1.A50 H = 7.988(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2384e-01 1.A50 HA = 4.332(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.7002e-01 1.A50 HB1 = 1.284(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9961e-01 1.A50 HB2 = 1.284(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9961e-01 1.A50 HB3 = 1.284(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9961e-01 1.A50 N = 122.477(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.3155e-01 1.E51 CA = 58.155(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8951e-01 1.E51 CB = 31.555(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.6905e-01 1.E51 CG = 36.977(D), Expected = 36.11, Std = 1.1900, ChiSquare = 4.6626e-01 1.E51 H = 7.807(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7538e-01 1.E51 HA = 4.070(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.6064e-01 1.E51 HB2 = 1.849(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.1548e-01 1.E51 HB3 = 2.019(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.9966e-01 1.E51 HG2 = 2.174(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.4757e-01 1.E51 HG3 = 2.174(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.2975e-01 1.E51 N = 125.582(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.5810e-01