Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.P1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.44 V 0.37 C 0.13 W 0.02 I 0.01 C Shift Assignments>> CA :: 63.495 CB :: 31.9 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 :: 4.43 HB2 :: 2.32 HG2 :: 2.04 HG3 :: 2.04 HD2 :: 3.9 HD3 :: 3.9 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.R2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 E 0.15 W 0.14 R 0.14 Q 0.14 C 0.13 K 0.1 I 0.01 C Shift Assignments>> CA :: 56.806 CB :: 29.973 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 :: 8.453 HA :: 4.2 HB2 :: 1.794 HB3 :: 1.84 HG2 :: 1.649 HG3 :: 1.649 HD2 :: 3.214 HD3 :: 3.214 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 :: 120.518 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.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.37 P 0.36 C 0.17 W 0.03 I 0.01 K 0.01 R 0.01 C Shift Assignments>> CA :: 62.66 CB :: 32.028 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 :: 7.832 HA :: 4.036 HB :: 2.175 HG11 :: 0.948 HG12 :: 0.948 HG13 :: 0.948 HG21 :: 0.92 HG22 :: 0.92 HG23 :: 0.92 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 :: 120.235 Ave N Shift Values>> N :: 121.14(4.54) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.22 K 0.2 R 0.09 F 0.09 C 0.05 N 0.03 C Shift Assignments>> CA :: 55.031 CB :: 42.031 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 :: 8.004 HA :: 4.294 HB2 :: 1.677 HG :: 1.595 HD11 :: 0.889 HD12 :: 0.889 HD13 :: 0.889 HD21 :: 0.889 HD22 :: 0.889 HD23 :: 0.889 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 :: 125.183 Ave N Shift Values>> N :: 121.86(3.9) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.01 HN Overlap>> 1.V32 1.V32 C Shift Assignments>> CA :: 52.106 CB :: 18.918 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.036 HA :: 4.317 HB1 :: 1.43 HB2 :: 1.43 HB3 :: 1.43 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.759 Ave N Shift Values>> N :: 123.23(3.54) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 Q 0.15 E 0.13 R 0.13 W 0.13 K 0.12 C 0.12 C Shift Assignments>> CA :: 56.077 CB :: 29.698 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 :: 8.286 HA :: 4.344 HB2 :: 2.016 HG2 :: 2.303 HG3 :: 2.303 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 :: 120.659 Ave N Shift Values>> N :: 120.67(3.48) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 R 0.17 C 0.14 W 0.13 E 0.13 Q 0.12 K 0.09 C Shift Assignments>> CA :: 55.808 CB :: 30.805 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 :: 8.303 HA :: 4.408 HB2 :: 1.9 HG2 :: 1.72 HG3 :: 1.72 HD2 :: 3.2 HD3 :: 3.2 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 :: 121.084 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.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> CA :: 45.182 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.194 HA2 :: 3.91 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.315 Ave N Shift Values>> N :: 109.67(3.87) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.17 C 0.14 W 0.13 E 0.13 K 0.11 Q 0.1 V 0.01 C Shift Assignments>> CA :: 56.12 CB :: 31.118 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 :: 8.677 HA :: 4.402 HB2 :: 1.912 HG2 :: 2.271 HG3 :: 2.271 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 :: 122.639 Ave N Shift Values>> N :: 120.67(3.48) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.16 R 0.05 C 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.869 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.377 HA2 :: 4.06 HA3 :: 3.74 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.184 Ave N Shift Values>> N :: 109.67(3.87) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 H 0.17 C 0.15 K 0.13 W 0.12 E 0.11 Q 0.09 V 0.01 HN Overlap>> 1.C42 1.C42 C Shift Assignments>> CA :: 55.808 CB :: 31.431 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 :: 8.061 HA :: 4.955 HB2 :: 2.8 HB3 :: 2.55 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 :: 119.08 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 R 0.18 C 0.17 K 0.13 W 0.12 Q 0.09 E 0.08 C Shift Assignments>> CA :: 54.245 CB :: 31.431 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 :: 8.904 HA :: 4.657 HB2 :: 1.83 HG2 :: 1.53 HG3 :: 1.63 HD2 :: 3.23 HD3 :: 3.23 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 :: 127.728 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.F13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 F 0.29 C 0.19 C Shift Assignments>> CA :: 61.111 CB :: 39.857 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 :: 8.893 HA :: 4.484 HB2 :: 2.852 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 :: 123.77 Ave N Shift Values>> N :: 120.45(4.18) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.17 V 0.11 K 0.1 Q 0.08 I 0.06 F 0.02 W 0.01 R 0.01 H 0.01 C Shift Assignments>> CA :: 59.481 CB :: 35.064 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 :: 8.702 HA :: 4.566 HB :: 2.276 HG11 :: 1.069 HG12 :: 1.069 HG13 :: 1.069 HG21 :: 0.986 HG22 :: 0.986 HG23 :: 0.986 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 :: 121.649 Ave N Shift Values>> N :: 121.14(4.54) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 E 0.15 C 0.14 H 0.13 Q 0.12 R 0.12 K 0.11 I 0.02 V 0.01 C Shift Assignments>> CA :: 57.832 CB :: 29.756 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 :: 8.667 HA :: 4.432 HB2 :: 1.969 HG2 :: 2.247 HG3 :: 2.247 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 :: 124.052 Ave N Shift Values>> N :: 120.67(3.48) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.35 L 0.31 R 0.15 D 0.09 C 0.04 F 0.02 C Shift Assignments>> CA :: 53.199 CB :: 44.147 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 :: 8.488 HA :: 4.593 HB2 :: 1.53 HG :: 1.27 HD11 :: 0.817 HD12 :: 0.817 HD13 :: 0.817 HD21 :: 0.817 HD22 :: 0.817 HD23 :: 0.817 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 :: 128.293 Ave N Shift Values>> N :: 121.86(3.9) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> CA :: 51.442 CB :: 18.344 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.526 HA :: 4.462 HB1 :: 1.367 HB2 :: 1.367 HB3 :: 1.367 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.131 Ave N Shift Values>> N :: 123.23(3.54) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.22 L 0.18 F 0.12 C 0.07 K 0.03 C Shift Assignments>> CA :: 54.212 CB :: 40.344 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 :: 8.223 HA :: 4.364 HB2 :: 1.583 HG :: 1.494 HD11 :: 0.695 HD12 :: 0.695 HD13 :: 0.695 HD21 :: 0.695 HD22 :: 0.695 HD23 :: 0.695 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 :: 125.89 Ave N Shift Values>> N :: 121.86(3.9) 1.R19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.W24 1.W24 H Shift Assignments>> H :: 8.293 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 :: 122.144 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.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.518 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.036 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 L 0.31 G 0.2 D 0.04 F 0.04 C 0.04 K 0.01 C Shift Assignments>> CA :: 43.88 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.589 HA2 :: 4.28 HA3 :: 3.99 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.066 Ave N Shift Values>> N :: 109.67(3.87) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.45 P 0.28 C 0.19 W 0.02 K 0.01 C Shift Assignments>> CA :: 62.677 CB :: 32.86 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 :: 4.57 HB2 :: 2.26 HB3 :: 2.05 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.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 L 0.29 D 0.06 G 0.06 F 0.05 K 0.04 C 0.03 I 0.01 C Shift Assignments>> CA :: 43.307 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.303 HA2 :: 4.41 HA3 :: 3.187 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.634 Ave N Shift Values>> N :: 109.67(3.87) 1.W24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.17 K 0.16 H 0.15 W 0.12 E 0.11 Q 0.07 V 0.01 HN Overlap>> 1.R19 1.R19 C Shift Assignments>> CA :: 56.409 CB :: 31.743 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 :: 8.338 HA :: 4.749 HB2 :: 2.893 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 :: 122.215 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.15 W 0.15 E 0.14 H 0.13 K 0.1 Q 0.08 V 0.03 C Shift Assignments>> CA :: 57.903 CB :: 31.118 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.867 HA :: 4.075 HB2 :: 2.02 HB3 :: 3.4 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 :: 126.032 Ave N Shift Values>> N :: 120.17(4.64) 1.D26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.28 D 0.23 L 0.18 C 0.13 N 0.07 K 0.04 I 0.03 C Shift Assignments>> CA :: 56.409 CB :: 40.267 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 :: 9.258 HA :: 4.42 HB2 :: 1.206(S) HB3 :: 1.9 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 :: 130.273 Ave N Shift Values>> N :: 120.65(3.86) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 R 0.22 K 0.15 D 0.15 F 0.08 C 0.05 G 0.01 N 0.01 C Shift Assignments>> CA :: 55.495 CB :: 42.682 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 :: 8.862 HA :: 4.875 HB2 :: 2.33 HB3 :: 2.0 HG :: 1.71 HD11 :: 1.09 HD12 :: 1.09 HD13 :: 1.09 HD21 :: 1.09 HD22 :: 1.09 HD23 :: 1.09 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 :: 123.487 Ave N Shift Values>> N :: 121.86(3.9) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 W 0.16 R 0.13 E 0.13 H 0.11 K 0.09 Q 0.06 V 0.06 I 0.01 C Shift Assignments>> CA :: 58.933 CB :: 31.118 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.68 HA :: 4.863 HB2 :: 3.32 HB3 :: 3.08 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 :: 118.68 Ave N Shift Values>> N :: 120.17(4.64) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> CA :: 46.432 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.93 HA2 :: 4.017 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.45 Ave N Shift Values>> N :: 109.67(3.87) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 C 0.21 Q 0.2 R 0.11 H 0.11 W 0.06 E 0.03 C Shift Assignments>> CA :: 54.558 CB :: 32.993 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 :: 7.798 HA :: 4.635 HB2 :: 2.05 HB3 :: 1.98 HG2 :: 1.75 HG3 :: 1.75 HD2 :: 3.26 HD3 :: 3.26 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 :: 119.116 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.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 R 0.15 E 0.15 W 0.14 Q 0.14 C 0.13 K 0.08 C Shift Assignments>> CA :: 56.433 CB :: 30.18 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 :: 8.609 HA :: 3.92 HB2 :: 1.65 HB3 :: 1.92 HG2 :: 2.29 HG3 :: 2.29 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 :: 120.964 Ave N Shift Values>> N :: 120.67(3.48) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 V 0.25 K 0.11 W 0.09 R 0.06 H 0.05 Q 0.05 E 0.04 P 0.03 HN Overlap>> 1.A5 1.A5 C Shift Assignments>> CA :: 60.183 CB :: 32.64 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 :: 8.013 HA :: 4.063 HB :: 1.12 HG11 :: 0.05 HG12 :: 0.05 HG13 :: 0.05 HG21 :: 0.58 HG22 :: 0.58 HG23 :: 0.58 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 :: 124.759 Ave N Shift Values>> N :: 121.14(4.54) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 R 0.28 D 0.14 G 0.05 K 0.05 F 0.05 C 0.04 C Shift Assignments>> CA :: 54.558 CB :: 43.309 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 :: 8.899 HA :: 4.524 HG :: 1.51 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 HD21 :: 0.77 HD22 :: 0.77 HD23 :: 0.77 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 :: 126.456 Ave N Shift Values>> N :: 121.86(3.9) 1.R34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 E 0.15 R 0.15 H 0.15 C 0.15 Q 0.11 K 0.07 V 0.01 I 0.01 C Shift Assignments>> CA :: 57.371 CB :: 30.493 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 :: 8.206 HA :: 4.296 HB2 :: 2 HG2 :: 1.547 HG3 :: 1.547 HD2 :: 3.26 HD3 :: 3.26 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 :: 116.136 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.Q35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 K 0.16 H 0.14 W 0.12 C 0.11 E 0.11 R 0.1 L 0.02 I 0.01 C Shift Assignments>> CA :: 55.808 CB :: 28.93 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 :: 9.027 HA :: 4.418 HB2 :: 2.076 HG2 :: 2.307 HG3 :: 2.307 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 :: 120.801 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 L 0.15 C 0.08 C Shift Assignments>> CA :: 50.482 CB :: 21.871 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.632 HA :: 4.647 HB1 :: 1.235 HB2 :: 1.235 HB3 :: 1.235 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.911 Ave N Shift Values>> N :: 123.23(3.54) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.1 C 0.02 D 0.01 C Shift Assignments>> CA :: 52.981 CB :: 45.405 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 :: 8.716 HA :: 5.26 HB2 :: 1.85 HB3 :: 1.185 HG :: 1.514 HD11 :: 0.675 HD12 :: 0.675 HD13 :: 0.675 HD21 :: 0.743 HD22 :: 0.743 HD23 :: 0.743 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 :: 120.518 Ave N Shift Values>> N :: 121.86(3.9) 1.R38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.3 Q 0.27 K 0.17 E 0.08 H 0.04 N 0.04 R 0.03 W 0.02 C Shift Assignments>> CA :: 53.778 CB :: 34.556 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 :: 9.189 HA :: 5.829(S) HB2 :: 1.67 HB3 :: 1.73 HG2 :: 1.412 HG3 :: 1.412 HD2 :: 3.06 HD3 :: 2.99 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 :: 120.135 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.C39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 W 0.15 K 0.14 E 0.13 Q 0.12 H 0.1 R 0.09 I 0.06 C Shift Assignments>> CA :: 58.51 CB :: 29.03 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.44 HA :: 4.172 HB2 :: 3.116 HB3 :: 1.98 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 :: 132.676 Ave N Shift Values>> N :: 120.17(4.64) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 I 0.01 C Shift Assignments>> CA :: 53.927 CB :: 18.87 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.119 HA :: 4.203 HB1 :: 1.502 HB2 :: 1.502 HB3 :: 1.502 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 134.633 Ave N Shift Values>> N :: 123.23(3.54) 1.N41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.3 F 0.14 L 0.13 C 0.1 C Shift Assignments>> CA :: 54.458 CB :: 39.678 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 :: 8.983 HA :: 4.759 HB2 :: 2.811 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 :: 117.691 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.16 V 0.11 W 0.11 R 0.1 H 0.08 E 0.07 Q 0.06 HN Overlap>> 1.H11 1.H11 C Shift Assignments>> CA :: 58.969 CB :: 32.368 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.152 HA :: 5.044 HB2 :: 3.1 HB3 :: 3.5 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 :: 119.104 Ave N Shift Values>> N :: 120.17(4.64) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.17 E 0.15 Q 0.14 H 0.12 R 0.1 I 0.07 K 0.01 L 0.01 C Shift Assignments>> CA :: 58.364 CB :: 29.071 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 :: 7.762 HA :: 4.06 HB2 :: 2.32 HG2 :: 1.3 HG3 :: 1.2 HD2 :: 1.63 HD3 :: 1.55 HE2 :: 2.95 HE3 :: 2.95 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 :: 117.384 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.38 I 0.35 C 0.2 L 0.02 K 0.01 D 0.01 C Shift Assignments>> CA :: 60.164 CB :: 40.036 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 :: 8.516 HA :: 4.34 HB2 :: 2.764 HB3 :: 3.69 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 :: 125.89 Ave N Shift Values>> N :: 120.45(4.18) 1.T45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 62.128 CB :: 70.801 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 :: 9.529 HA :: 5.569 HB :: 4.22 HG21 :: 1.13 HG22 :: 1.13 HG23 :: 1.13 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 :: 129.698 Ave N Shift Values>> N :: 115.42(4.75) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.23 C 0.22 K 0.22 H 0.1 R 0.1 W 0.05 E 0.03 C Shift Assignments>> CA :: 54.273 CB :: 33.163 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.686 HA :: 6.376 HB2 :: 2.837 HB3 :: 3.22 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 :: 120.072 Ave N Shift Values>> N :: 120.17(4.64) 1.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.17 E 0.14 R 0.13 H 0.12 Q 0.08 K 0.06 V 0.04 I 0.02 C Shift Assignments>> CA :: 58.869 CB :: 30.678 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 :: 8.101 HA :: 4.591 HB2 :: 3.729 HB3 :: 3.663 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 :: 117.549 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 61.741 CB :: 62.363 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HB2 :: 3.954 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.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.14 I 0.12 K 0.12 Q 0.1 E 0.1 R 0.09 H 0.08 L 0.02 C Shift Assignments>> CA :: 58.93 CB :: 28.302 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 :: 9.887 HA :: 4.233 HB2 :: 2.06 HG2 :: 2.43 HG3 :: 2.43 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 :: 119.622 Ave N Shift Values>> N :: 120.67(3.48) 1.C50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 V 0.16 W 0.15 I 0.09 E 0.07 P 0.07 R 0.06 H 0.05 Q 0.03 K 0.02 C Shift Assignments>> CA :: 61.118 CB :: 30.49 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.396 HA :: 4.307 HB2 :: 3.28 HB3 :: 2.95 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 :: 118.774 Ave N Shift Values>> N :: 120.17(4.64) 1.R51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.17 E 0.13 K 0.1 H 0.09 R 0.09 Q 0.09 I 0.08 V 0.02 C Shift Assignments>> CA :: 59.326 CB :: 29.543 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 :: 7.054 HA :: 3.74 HB2 :: 1.475 HB3 :: 1.64 HG2 :: 1.15 HG3 :: 0.98 HD2 :: 2.64 HD3 :: 2.88 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 :: 121.036 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.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.692 CB :: 62.388 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.355 HA :: 4.783 HB2 :: 4.172 HB3 :: 3.94 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 :: 112.743 Ave N Shift Values>> N :: 116.28(3.52) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.28 K 0.16 F 0.07 N 0.06 R 0.06 C 0.05 C Shift Assignments>> CA :: 54.179 CB :: 41.821 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 :: 7.503 HA :: 4.403 HB2 :: 1.58 HG :: 1.87 HD11 :: 0.96 HD12 :: 0.96 HD13 :: 0.96 HD21 :: 0.96 HD22 :: 0.96 HD23 :: 0.96 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 :: 120.916 Ave N Shift Values>> N :: 121.86(3.9) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.18 F 0.1 C Shift Assignments>> CA :: 62.944 CB :: 38.522 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 :: 7.088 HA :: 3.721 HB :: 1.714 HG21 :: 0.68 HG22 :: 0.68 HG23 :: 0.68 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 :: 120.38 Ave N Shift Values>> N :: 121.46(4.28) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 Q 0.15 R 0.15 W 0.13 C 0.12 E 0.12 K 0.09 C Shift Assignments>> CA :: 55.031 CB :: 29.985 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 :: 8.826 HA :: 4.485 HB2 :: 1.89 HG2 :: 2.433 HG3 :: 2.433 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 :: 127.281 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 R 0.28 D 0.12 G 0.1 C 0.04 F 0.04 K 0.03 C Shift Assignments>> CA :: 54.486 CB :: 43.611 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 :: 7.086 HA :: 4.479 HB2 :: 1.58 HG :: 1.8 HD11 :: 1.017 HD12 :: 1.017 HD13 :: 1.017 HD21 :: 1.017 HD22 :: 1.017 HD23 :: 1.017 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 :: 121.319 Ave N Shift Values>> N :: 121.86(3.9) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.22 N 0.15 K 0.08 F 0.08 C 0.05 R 0.01 C Shift Assignments>> CA :: 53.617 CB :: 41.116 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 :: 8.779 HA :: 4.513 HB2 :: 2.558 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 :: 125.843 Ave N Shift Values>> N :: 120.65(3.86) 1.C58 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.32 C 0.21 W 0.12 K 0.06 E 0.05 P 0.05 R 0.05 Q 0.04 H 0.04 V 0.01 C Shift Assignments>> CA :: 60.805 CB :: 28.302 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.925 HB2 :: 2.4 HB3 :: 1.09(S) 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 :: 124.146 Ave N Shift Values>> N :: 120.17(4.64) 1.R59 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.17 R 0.16 H 0.14 K 0.14 W 0.13 E 0.12 Q 0.07 V 0.02 C Shift Assignments>> CA :: 57.075 CB :: 31.553 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 :: 7.85 HA :: 4.202 HB2 :: 1.81 HG2 :: 3.86(A) HG3 :: 3.16(S) HD2 :: 1.55(S) HD3 :: 1.55(S) 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 :: 131.969 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (HD2 > HB2 : 0.9950) (HD3 > HB2 : 0.9950) (HD2 > HG2 : 0.9976) (HD3 > HG2 : 0.9974) (HD2 > HG3 : 0.9983) (HD3 > HG3 : 0.9982) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 55 #Clerical: 0 #Suspicious: 3 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 58 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 58 #Suspicious: 1 C Shift Results: #Consistent: 110 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 322 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 1 N Shift Results: #Consistent: 55 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D26 HB2 = 1.206(S), Expected = 2.72, Std = 0.2600, ChiSquare = 5.7774e-09 1.R38 HA = 5.829(S), Expected = 4.30, Std = 0.4600, ChiSquare = 8.8764e-04 1.C58 HB3 = 1.09(S), Expected = 2.89, Std = 0.4600, ChiSquare = 9.1140e-05 1.R59 HG2 = 3.86(A), Expected = 1.57, Std = 0.2700, ChiSquare = 2.2234e-17 1.R59 HG3 = 3.16(S), Expected = 1.54, Std = 0.2900, ChiSquare = 2.3208e-08 1.R59 HD2 = 1.55(S), Expected = 3.12, Std = 0.2400, ChiSquare = 6.0837e-11 1.R59 HD3 = 1.55(S), Expected = 3.10, Std = 0.2600, ChiSquare = 2.4987e-09 1.R59 SRO Rule Break>> HD2 > HB2 : 0.994969040247678 1.R59 SRO Rule Break>> HD3 > HB2 : 0.994991652754591 1.R59 SRO Rule Break>> HD2 > HG2 : 0.997606701236538 1.R59 SRO Rule Break>> HD3 > HG2 : 0.997402597402597 1.R59 SRO Rule Break>> HD2 > HG3 : 0.998289867464728 1.R59 SRO Rule Break>> HD3 > HG3 : 0.998244844229925