Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> E 0.17 R 0.17 W 0.16 C 0.15 Q 0.14 K 0.08 M 0.07 I 0.01 V 0.01 C Shift Assignments>> C :: 176.610 CA :: 56.963 CB :: 30.233 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) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.071 CA :: 63.300 CB :: 69.380 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 :: 8.317 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 :: 116.886 Ave N Shift Values>> N :: 115.42(4.75) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.248 CA :: 58.792 CB :: 64.518 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.673 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 :: 121.535 Ave N Shift Values>> N :: 116.28(3.52) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 W 0.19 E 0.13 R 0.1 I 0.09 K 0.08 Q 0.08 V 0.05 M 0.02 C Shift Assignments>> C :: 178.895 CA :: 59.826 CB :: 29.895 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 :: 8.673 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 :: 122.602 Ave N Shift Values>> N :: 120.67(3.48) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 P 0.19 C 0.09 I 0.02 C Shift Assignments>> C :: 176.863 CA :: 66.735 CB :: 31.695 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 :: 7.941 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 :: 116.893 Ave N Shift Values>> N :: 121.14(4.54) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.43 C 0.2 I 0.17 L 0.08 D 0.07 N 0.01 K 0.01 C Shift Assignments>> C :: 179.172 CA :: 58.291 CB :: 39.789 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 :: 7.749 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 :: 121.059 Ave N Shift Values>> N :: 120.65(3.86) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 I 0.2 W 0.14 V 0.13 P 0.07 E 0.05 R 0.04 K 0.03 Q 0.02 C Shift Assignments>> C :: 178.321 CA :: 61.702 CB :: 29.928 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 :: 7.905 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 :: 118.663 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.8 C 0.15 F 0.03 V 0.01 C Shift Assignments>> C :: 177.825 CA :: 65.162 CB :: 38.158 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 :: 8.557 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 :: 120.253 Ave N Shift Values>> N :: 121.46(4.28) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.14 V 0.02 F 0.01 C Shift Assignments>> C :: 176.611 CA :: 66.312 CB :: 38.014 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 :: 8.480 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 :: 117.843 Ave N Shift Values>> N :: 121.46(4.28) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 C 0.21 P 0.15 R 0.08 W 0.05 Q 0.02 L 0.01 E 0.01 K 0.01 C Shift Assignments>> C :: 175.709 CA :: 61.064 CB :: 26.870 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.776 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 :: 119.203 Ave N Shift Values>> N :: 120.17(4.64) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 C 0.22 F 0.2 E 0.01 C Shift Assignments>> C :: 176.959 CA :: 61.200 CB :: 38.508 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 :: 8.532 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 :: 115.787 Ave N Shift Values>> N :: 120.45(4.18) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 A 0.43 C 0.04 I 0.04 V 0.01 C Shift Assignments>> C :: 179.346 CA :: 55.502 CB :: 18.832 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.579 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.283 Ave N Shift Values>> N :: 123.23(3.54) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 F 0.22 L 0.17 C 0.09 R 0.09 D 0.07 I 0.03 C Shift Assignments>> C :: 179.386 CA :: 57.972 CB :: 41.832 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 :: 8.583 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 :: 120.858 Ave N Shift Values>> N :: 121.86(3.9) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.14 V 0.02 F 0.01 C Shift Assignments>> C :: 176.634 CA :: 66.556 CB :: 37.966 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 :: 8.006 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 :: 120.564 Ave N Shift Values>> N :: 121.46(4.28) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.24 C 0.23 R 0.18 L 0.07 W 0.07 K 0.06 Q 0.06 E 0.03 P 0.01 HN Overlap>> 2.I26 2.R14 2.I26 2.R14 C Shift Assignments>> C :: 176.438 CA :: 59.463 CB :: 26.608 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 :: 8.330 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 :: 118.697 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.389 CA :: 60.897 CB :: 63.995 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.720 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 :: 110.422 Ave N Shift Values>> N :: 116.28(3.52) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 M 0.16 C 0.15 W 0.13 K 0.13 E 0.12 Q 0.09 V 0.01 C Shift Assignments>> C :: 176.047 CA :: 56.149 CB :: 31.325 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 :: 8.018 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 :: 115.799 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.N19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.74 C 0.14 D 0.06 F 0.02 M 0.01 C Shift Assignments>> C :: 170.978 CA :: 50.079 CB :: 37.863 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.752 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.824 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.44 P 0.41 C 0.1 I 0.02 W 0.01 C Shift Assignments>> C :: 179.896 CA :: 65.094 CB :: 31.484 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) 1.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.814 CA :: 66.269 CB :: 68.188 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 :: 8.368 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 :: 113.253 Ave N Shift Values>> N :: 115.42(4.75) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 L 0.19 R 0.19 F 0.16 C 0.08 D 0.07 I 0.02 C Shift Assignments>> C :: 177.459 CA :: 57.698 CB :: 42.358 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 :: 7.211 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 :: 124.707 Ave N Shift Values>> N :: 121.86(3.9) 1.W23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 W 0.19 E 0.13 R 0.11 I 0.07 V 0.07 Q 0.07 K 0.05 M 0.03 C Shift Assignments>> C :: 175.911 CA :: 59.903 CB :: 30.257 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 :: 7.872 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 :: 118.109 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 V 0.16 K 0.13 W 0.11 R 0.09 M 0.08 E 0.06 Q 0.04 P 0.01 C Shift Assignments>> C :: 179.895 CA :: 59.557 CB :: 32.326 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 :: 8.029 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 :: 114.343 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 W 0.19 E 0.14 R 0.12 Q 0.08 V 0.06 K 0.05 I 0.05 M 0.04 C Shift Assignments>> C :: 178.103 CA :: 59.501 CB :: 30.362 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 :: 7.561 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 :: 119.411 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.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.38 C 0.01 C Shift Assignments>> C :: 177.811 CA :: 53.434 CB :: 17.538 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.002 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.233 Ave N Shift Values>> N :: 123.23(3.54) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.26 K 0.19 F 0.11 C 0.06 N 0.04 R 0.04 C Shift Assignments>> C :: 178.601 CA :: 55.154 CB :: 41.532 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 :: 7.085 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 :: 114.801 Ave N Shift Values>> N :: 121.86(3.9) 1.S28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.917 CA :: 59.570 CB :: 63.619 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.366 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 :: 114.112 Ave N Shift Values>> N :: 116.28(3.52) 1.R29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 Q 0.16 W 0.15 E 0.15 C 0.14 K 0.09 M 0.09 C Shift Assignments>> C :: 176.344 CA :: 55.650 CB :: 30.176 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 :: 7.935 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 :: 122.431 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.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 M 0.19 C 0.19 Q 0.14 R 0.1 W 0.07 E 0.05 V 0.03 C Shift Assignments>> C :: 176.426 CA :: 56.921 CB :: 32.852 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 :: 8.112 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 :: 122.400 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 K 0.2 C 0.18 Q 0.17 R 0.09 W 0.06 E 0.04 V 0.02 C Shift Assignments>> C :: 175.947 CA :: 56.372 CB :: 33.019 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 :: 8.375 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 :: 122.712 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 178.988 CA :: 46.143 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.982 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.454 Ave N Shift Values>> N :: 109.67(3.87) 2.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.N2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> N 0.54 D 0.2 C 0.09 F 0.08 L 0.05 C Shift Assignments>> C :: 174.931(D) CA :: 53.208(D) CB :: 38.928(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) 2.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.42 P 0.28 C 0.19 W 0.03 K 0.01 R 0.01 C Shift Assignments>> C :: 175.617(D) CA :: 62.449(D) CB :: 32.628(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 :: 8.333(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 :: 121.196(D) Ave N Shift Values>> N :: 121.14(4.54) 2.N4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.56 D 0.18 C 0.1 F 0.07 L 0.04 C Shift Assignments>> C :: 175.445(D) CA :: 53.224(D) CB :: 38.742(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.498(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.087(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.R5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 E 0.16 W 0.16 C 0.15 Q 0.14 M 0.09 K 0.07 C Shift Assignments>> C :: 176.145(D) CA :: 56.523(D) CB :: 30.428(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 :: 8.373(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 :: 122.517(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) 2.N6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.52 D 0.18 C 0.11 F 0.09 L 0.05 M 0.01 C Shift Assignments>> C :: 175.188(D) CA :: 53.547(D) CB :: 38.741(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.426(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.261(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.A7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.11 C 0.01 C Shift Assignments>> C :: 177.723(D) CA :: 52.769(D) CB :: 19.260(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.199(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.468(D) Ave N Shift Values>> N :: 123.23(3.54) 2.S8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.668(D) CA :: 58.603(D) CB :: 63.820(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.206(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 :: 114.940(D) Ave N Shift Values>> N :: 116.28(3.52) 2.R9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 E 0.15 W 0.15 R 0.15 K 0.14 C 0.13 M 0.06 I 0.01 HN Overlap>> 2.K10 2.K10 C Shift Assignments>> C :: 176.130(D) CA :: 56.124(D) CB :: 29.675(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 :: 8.099(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 :: 122.832(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) 2.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.21 M 0.2 K 0.2 C 0.19 R 0.06 W 0.04 V 0.02 E 0.02 HN Overlap>> 2.R9 2.R9 C Shift Assignments>> C :: 176.724(D) CA :: 56.798(D) CB :: 33.545(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 :: 8.088(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 :: 122.911(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.57 F 0.23 C 0.19 C Shift Assignments>> C :: 174.721(D) CA :: 61.660(D) CB :: 39.487(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 :: 8.742(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 :: 123.140(D) Ave N Shift Values>> N :: 121.46(4.28) 2.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.731(D) CA :: 56.089(D) CB :: 64.713(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.593(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 :: 119.741(D) Ave N Shift Values>> N :: 116.28(3.52) 2.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 V 0.26 W 0.1 K 0.08 P 0.06 R 0.06 E 0.04 M 0.04 Q 0.02 I 0.01 C Shift Assignments>> C :: 178.214(D) CA :: 60.602(D) CB :: 32.124(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 :: 9.353(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 :: 128.114(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.R14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 W 0.19 E 0.14 R 0.11 Q 0.09 K 0.08 I 0.07 V 0.04 M 0.03 HN Overlap>> 1.Q16 2.I26 1.Q16 2.I26 C Shift Assignments>> C :: 178.388(D) CA :: 59.490(D) CB :: 29.917(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 :: 8.349(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 :: 118.704(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) 2.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.27 L 0.19 F 0.17 R 0.15 C 0.08 D 0.07 I 0.02 C Shift Assignments>> C :: 178.722(D) CA :: 57.624(D) CB :: 42.165(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 :: 7.550(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 :: 119.952(D) Ave N Shift Values>> N :: 121.86(3.9) 2.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.82 C 0.14 V 0.01 F 0.01 C Shift Assignments>> C :: 177.049(D) CA :: 66.418(D) CB :: 38.096(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 :: 7.618(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 :: 118.211(D) Ave N Shift Values>> N :: 121.46(4.28) 2.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 V 0.26 W 0.09 K 0.09 R 0.06 M 0.05 P 0.05 E 0.04 Q 0.03 C Shift Assignments>> C :: 178.923(D) CA :: 60.412(D) CB :: 32.365(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 :: 8.043(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 :: 116.764(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 W 0.18 E 0.14 K 0.11 R 0.1 Q 0.1 I 0.08 M 0.02 V 0.02 HN Overlap>> 2.F40 2.F40 C Shift Assignments>> C :: 179.599(D) CA :: 59.251(D) CB :: 29.544(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 :: 7.735(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 :: 116.972(D) Ave N Shift Values>> N :: 120.67(3.48) 2.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 W 0.18 E 0.16 R 0.15 Q 0.1 K 0.06 M 0.06 V 0.03 I 0.02 C Shift Assignments>> C :: 177.954(D) CA :: 58.438(D) CB :: 30.446(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 :: 7.758(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 :: 119.293(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.L20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 L 0.22 F 0.19 D 0.17 C 0.08 R 0.03 N 0.02 I 0.01 C Shift Assignments>> C :: 177.241(D) CA :: 56.597(D) CB :: 41.372(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 :: 7.535(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 :: 113.275(D) Ave N Shift Values>> N :: 121.86(3.9) 2.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.22 K 0.2 C 0.17 Q 0.16 R 0.09 W 0.06 E 0.04 V 0.01 C Shift Assignments>> C :: 175.440(D) CA :: 55.877(D) CB :: 32.962(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 :: 7.019(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 :: 113.891(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 L 0.24 N 0.13 K 0.1 F 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 175.583(D) CA :: 53.133(D) CB :: 41.469(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 :: 7.446(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 :: 122.231(D) Ave N Shift Values>> N :: 120.65(3.86) 2.E23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 W 0.19 E 0.13 I 0.1 R 0.1 K 0.09 Q 0.08 V 0.04 M 0.02 C Shift Assignments>> C :: 179.350(D) CA :: 59.744(D) CB :: 29.724(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 :: 8.787(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 :: 125.603(D) Ave N Shift Values>> N :: 120.67(3.48) 2.E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 W 0.17 E 0.14 K 0.13 Q 0.11 R 0.09 I 0.09 M 0.02 V 0.01 C Shift Assignments>> C :: 178.188(D) CA :: 59.037(D) CB :: 29.183(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 :: 8.260(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 :: 119.385(D) Ave N Shift Values>> N :: 120.67(3.48) 2.F25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.6 C 0.19 F 0.18 C Shift Assignments>> C :: 177.493(D) CA :: 61.861(D) CB :: 38.988(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 :: 7.740(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 :: 122.841(D) Ave N Shift Values>> N :: 120.45(4.18) 2.I26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.47 C 0.31 V 0.14 F 0.03 E 0.02 HN Overlap>> 1.Q16 1.Q16 2.R14 2.R14 C Shift Assignments>> C :: 177.894(D) CA :: 63.069(D) CB :: 36.281(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 :: 8.328(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 :: 118.671(D) Ave N Shift Values>> N :: 121.46(4.28) 2.K27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 V 0.25 W 0.11 K 0.09 R 0.07 P 0.05 E 0.05 M 0.05 Q 0.02 I 0.01 C Shift Assignments>> C :: 180.393(D) CA :: 60.445(D) CB :: 32.115(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 :: 7.834(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 :: 119.412(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.W28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.26 C 0.24 W 0.15 K 0.08 E 0.08 R 0.05 Q 0.05 V 0.03 P 0.02 C Shift Assignments>> C :: 178.349(D) CA :: 60.803(D) CB :: 29.044(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 :: 7.814(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 :: 121.175(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 2.V29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.71 P 0.13 C 0.1 I 0.04 C Shift Assignments>> C :: 177.993(D) CA :: 67.227(D) CB :: 31.303(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 :: 8.402(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 :: 120.926(D) Ave N Shift Values>> N :: 121.14(4.54) 2.N30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 N 0.2 E 0.18 F 0.16 M 0.06 D 0.05 I 0.03 L 0.01 K 0.01 C Shift Assignments>> C :: 178.152(D) CA :: 55.699(D) CB :: 37.529(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.469(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.487(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.K31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 V 0.17 K 0.13 W 0.11 R 0.09 M 0.08 E 0.06 Q 0.04 P 0.01 C Shift Assignments>> C :: 179.855(D) CA :: 59.638(D) CB :: 32.335(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 :: 7.954(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 :: 121.557(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.V32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.58 P 0.22 C 0.11 I 0.07 C Shift Assignments>> C :: 177.415(D) CA :: 66.482(D) CB :: 30.965(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 :: 8.276(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 :: 120.900(D) Ave N Shift Values>> N :: 121.14(4.54) 2.E33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 C 0.2 P 0.15 W 0.07 R 0.06 Q 0.02 E 0.02 K 0.02 L 0.01 C Shift Assignments>> C :: 177.662(D) CA :: 61.165(D) CB :: 27.337(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 :: 9.034(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 :: 123.551(D) Ave N Shift Values>> N :: 120.67(3.48) 2.T34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.562(D) CA :: 66.186(D) CB :: 69.166(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 :: 7.534(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 :: 111.588(D) Ave N Shift Values>> N :: 115.42(4.75) 2.V35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.57 P 0.3 C 0.09 I 0.01 C Shift Assignments>> C :: 178.536(D) CA :: 65.913(D) CB :: 31.932(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 :: 7.163(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 :: 122.307(D) Ave N Shift Values>> N :: 121.14(4.54) 2.L36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.29 F 0.22 L 0.17 C 0.09 R 0.09 D 0.07 I 0.03 C Shift Assignments>> C :: 178.481(D) CA :: 57.999(D) CB :: 41.860(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 :: 8.405(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 :: 120.627(D) Ave N Shift Values>> N :: 121.86(3.9) 2.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 C 0.24 N 0.18 D 0.1 E 0.07 I 0.05 L 0.04 M 0.02 C Shift Assignments>> C :: 177.538(D) CA :: 56.106(D) CB :: 38.310(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.372(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.020(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 K 0.18 M 0.17 R 0.14 W 0.11 E 0.09 Q 0.06 V 0.03 C Shift Assignments>> C :: 178.422(D) CA :: 57.281(D) CB :: 32.186(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 :: 7.354(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 :: 117.250(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.M39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 K 0.19 Q 0.17 M 0.15 R 0.07 V 0.06 W 0.05 E 0.03 C Shift Assignments>> C :: 176.891(D) CA :: 58.065(D) CB :: 33.322(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.871(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.792(D) Ave N Shift Values>> N :: 120.09(3.57) 2.F40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.34 C 0.22 D 0.13 N 0.1 I 0.08 L 0.07 E 0.02 M 0.01 HN Overlap>> 2.E18 2.E18 C Shift Assignments>> C :: 175.508(D) CA :: 56.751(D) CB :: 38.968(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 :: 7.788(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 :: 117.042(D) Ave N Shift Values>> N :: 120.45(4.18) 2.E41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.17 W 0.16 R 0.16 Q 0.15 C 0.14 K 0.1 M 0.06 I 0.01 C Shift Assignments>> C :: 175.450(D) CA :: 57.076(D) CB :: 30.022(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 :: 7.765(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 :: 121.543(D) Ave N Shift Values>> N :: 120.67(3.48) 2.K42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 Q 0.2 K 0.19 M 0.17 R 0.05 V 0.05 W 0.04 E 0.02 C Shift Assignments>> C :: 181.369(D) CA :: 57.710(D) CB :: 33.665(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 :: 7.990(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 :: 127.356(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 33 #Clerical: 41 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 72 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 74 #Suspicious: 0 C Shift Results: #Consistent: 92 #Duplicate: 123 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 29 #Duplicate: 40 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 29 #Duplicate: 40 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 2.N2 C = 174.931(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.4979e-01 2.N2 CA = 53.208(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.5983e-01 2.N2 CB = 38.928(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.8801e-01 2.V3 C = 175.617(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.9874e-01 2.V3 CA = 62.449(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.8856e-01 2.V3 CB = 32.628(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5456e-01 2.V3 H = 8.333(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.4883e-01 2.V3 N = 121.196(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9016e-01 2.N4 C = 175.445(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.2212e-01 2.N4 CA = 53.224(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.6652e-01 2.N4 CB = 38.742(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7545e-01 2.N4 H = 8.498(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.0197e-01 2.N4 N = 122.087(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.3341e-01 2.R5 C = 176.145(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.9614e-01 2.R5 CA = 56.523(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.1485e-01 2.R5 CB = 30.428(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.8184e-01 2.R5 H = 8.373(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2740e-01 2.R5 N = 122.517(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.4080e-01 2.N6 C = 175.188(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.6346e-01 2.N6 CA = 53.547(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.9703e-01 2.N6 CB = 38.741(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.7593e-01 2.N6 H = 8.426(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.9142e-01 2.N6 N = 119.261(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.3454e-01 2.A7 C = 177.723(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.9363e-01 2.A7 CA = 52.769(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5137e-01 2.A7 CB = 19.260(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.9134e-01 2.A7 H = 8.199(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.9867e-01 2.A7 N = 124.468(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.2655e-01 2.S8 C = 174.668(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.7774e-01 2.S8 CA = 58.603(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.5493e-01 2.S8 CB = 63.820(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.8922e-01 2.S8 H = 8.206(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0019e-01 2.S8 N = 114.940(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.0344e-01 2.R9 C = 176.130(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.9030e-01 2.R9 CA = 56.124(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.7974e-01 2.R9 CB = 29.675(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.7540e-01 2.R9 H = 8.099(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.1720e-01 2.R9 N = 122.832(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.8083e-01 2.K10 C = 176.724(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.6650e-01 2.K10 CA = 56.798(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.4492e-01 2.K10 CB = 33.545(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.7145e-01 2.K10 H = 8.088(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.6501e-01 2.K10 N = 122.911(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2156e-01 2.I11 C = 174.721(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.5652e-01 2.I11 CA = 61.660(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.8512e-01 2.I11 CB = 39.487(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.7138e-01 2.I11 H = 8.742(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.9688e-01 2.I11 N = 123.140(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.9467e-01 2.S12 C = 174.731(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.4854e-01 2.S12 CA = 56.089(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.0372e-01 2.S12 CB = 64.713(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.3731e-01 2.S12 H = 7.593(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.4426e-01 2.S12 N = 119.741(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.2549e-01 2.K13 C = 178.214(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3128e-01 2.K13 CA = 60.602(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6914e-02 2.K13 CB = 32.124(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0829e-01 2.K13 H = 9.353(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2583e-02 2.K13 N = 128.114(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.0966e-02 2.R14 C = 178.388(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.2987e-01 2.R14 CA = 59.490(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.3900e-01 2.R14 CB = 29.917(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.6875e-01 2.R14 H = 8.349(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.5818e-01 2.R14 N = 118.704(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.6897e-01 2.L15 C = 178.722(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.8171e-01 2.L15 CA = 57.624(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.4678e-01 2.L15 CB = 42.165(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.3852e-01 2.L15 H = 7.550(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.9549e-01 2.L15 N = 119.952(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.2468e-01 2.I16 C = 177.049(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.3231e-01 2.I16 CA = 66.418(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.2809e-02 2.I16 CB = 38.096(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.9151e-01 2.I16 H = 7.618(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.3029e-01 2.I16 N = 118.211(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4779e-01 2.K17 C = 178.923(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.5366e-01 2.K17 CA = 60.412(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.1557e-01 2.K17 CB = 32.365(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.1129e-01 2.K17 H = 8.043(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0646e-01 2.K17 N = 116.764(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5559e-01 2.E18 C = 179.599(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.6167e-01 2.E18 CA = 59.251(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.5553e-01 2.E18 CB = 29.544(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.8644e-01 2.E18 H = 7.735(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.1323e-01 2.E18 N = 116.972(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.8794e-01 2.K19 C = 177.954(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.1118e-01 2.K19 CA = 58.438(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.9881e-01 2.K19 CB = 30.446(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.8789e-01 2.K19 H = 7.758(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.7153e-01 2.K19 N = 119.293(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4118e-01 2.L20 C = 177.241(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.9912e-01 2.L20 CA = 56.597(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.4646e-01 2.L20 CB = 41.372(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.1782e-01 2.L20 H = 7.535(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8497e-01 2.L20 N = 113.275(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.7716e-02 2.K21 C = 175.440(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.4851e-01 2.K21 CA = 55.877(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.2574e-01 2.K21 CB = 32.962(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.2302e-01 2.K21 H = 7.019(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.0978e-02 2.K21 N = 113.891(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.7573e-02 2.D22 C = 175.583(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.4060e-01 2.D22 CA = 53.133(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.4308e-01 2.D22 CB = 41.469(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.1617e-01 2.D22 H = 7.446(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.3631e-01 2.D22 N = 122.231(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.8211e-01 2.E23 C = 179.350(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.0345e-01 2.E23 CA = 59.744(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.4613e-01 2.E23 CB = 29.724(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.6794e-01 2.E23 H = 8.787(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.3859e-01 2.E23 N = 125.603(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.5633e-01 2.E24 C = 178.188(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.9911e-01 2.E24 CA = 59.037(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.1134e-01 2.E24 CB = 29.183(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3065e-01 2.E24 H = 8.260(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.0556e-01 2.E24 N = 119.385(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.1194e-01 2.F25 C = 177.493(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.9755e-01 2.F25 CA = 61.861(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.4124e-01 2.F25 CB = 38.988(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.3164e-01 2.F25 H = 7.740(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.8918e-01 2.F25 N = 122.841(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.6732e-01 2.I26 C = 177.894(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.8706e-01 2.I26 CA = 63.069(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.8616e-01 2.I26 CB = 36.281(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.4488e-01 2.I26 H = 8.328(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4373e-01 2.I26 N = 118.671(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.1464e-01 2.K27 C = 180.393(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.0587e-02 2.K27 CA = 60.445(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.1214e-01 2.K27 CB = 32.115(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.0453e-01 2.K27 H = 7.834(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.5296e-01 2.K27 N = 119.412(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.6394e-01 2.W28 C = 178.349(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.6745e-01 2.W28 CA = 60.803(D), Expected = 57.66, Std = 2.5800, ChiSquare = 2.2314e-01 2.W28 CB = 29.044(D), Expected = 30.01, Std = 2.0100, ChiSquare = 6.3080e-01 2.W28 H = 7.814(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.4682e-01 2.W28 N = 121.175(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.0384e-01 2.V29 C = 177.993(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.1168e-01 2.V29 CA = 67.227(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7662e-02 2.V29 CB = 31.303(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.2533e-01 2.V29 H = 8.402(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.6724e-01 2.V29 N = 120.926(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.6240e-01 2.N30 C = 178.152(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.0739e-01 2.N30 CA = 55.699(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.5080e-01 2.N30 CB = 37.529(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.9209e-01 2.N30 H = 8.469(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.3776e-01 2.N30 N = 117.487(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.2029e-01 2.K31 C = 179.855(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.0794e-01 2.K31 CA = 59.638(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.2178e-01 2.K31 CB = 32.335(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.9825e-01 2.K31 H = 7.954(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.9407e-01 2.K31 N = 121.557(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.9302e-01 2.V32 C = 177.415(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.4479e-01 2.V32 CA = 66.482(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.6277e-01 2.V32 CB = 30.965(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.2412e-01 2.V32 H = 8.276(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.8333e-01 2.V32 N = 120.900(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.5784e-01 2.E33 C = 177.662(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.8463e-01 2.E33 CA = 61.165(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.5811e-02 2.E33 CB = 27.337(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.2017e-01 2.E33 H = 9.034(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.3278e-01 2.E33 N = 123.551(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.0774e-01 2.T34 C = 176.562(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.5061e-01 2.T34 CA = 66.186(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.2570e-01 2.T34 CB = 69.166(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.2933e-01 2.T34 H = 7.534(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.5482e-01 2.T34 N = 111.588(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.1982e-01 2.V35 C = 178.536(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.2485e-01 2.V35 CA = 65.913(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.3136e-01 2.V35 CB = 31.932(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.5573e-01 2.V35 H = 7.163(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.2551e-02 2.V35 N = 122.307(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.9714e-01 2.L36 C = 178.481(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.5143e-01 2.L36 CA = 57.999(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6404e-01 2.L36 CB = 41.860(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1083e-01 2.L36 H = 8.405(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8775e-01 2.L36 N = 120.627(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.5189e-01 2.N37 C = 177.538(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.0514e-01 2.N37 CA = 56.106(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7229e-01 2.N37 CB = 38.310(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.2209e-01 2.N37 H = 8.372(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5949e-01 2.N37 N = 116.020(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.7024e-01 2.K38 C = 178.422(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.7293e-01 2.K38 CA = 57.281(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.8041e-01 2.K38 CB = 32.186(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.3436e-01 2.K38 H = 7.354(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.6352e-01 2.K38 N = 117.250(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.1347e-01 2.M39 C = 176.891(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.3371e-01 2.M39 CA = 58.065(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.8066e-01 2.M39 CB = 33.322(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.8217e-01 2.M39 H = 7.871(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.1677e-01 2.M39 N = 118.792(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.1617e-01 2.F40 C = 175.508(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.6473e-01 2.F40 CA = 56.751(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.0507e-01 2.F40 CB = 38.968(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.2484e-01 2.F40 H = 7.788(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.2694e-01 2.F40 N = 117.042(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.1489e-01 2.E41 C = 175.450(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.6649e-01 2.E41 CA = 57.076(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0706e-01 2.E41 CB = 30.022(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.9443e-01 2.E41 H = 7.765(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.3825e-01 2.E41 N = 121.543(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.0192e-01 2.K42 C = 181.369(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.8054e-02 2.K42 CA = 57.710(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2975e-01 2.K42 CB = 33.665(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.2302e-01 2.K42 H = 7.990(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3888e-01 2.K42 N = 127.356(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4390e-02