Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.C1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.52 C 0.36 L 0.11 C Shift Assignments>> CA :: 55.0 CB :: 48.3 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.51 HB2 :: 3.45 HB3 :: 3.82 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) 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 L 0.11 K 0.06 C Shift Assignments>> CA :: 55.5 CB :: 27.4 CG :: 25.2 CD :: 29.2 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 :: 9.02 HA :: 5.47 HB2 :: 1.83 HB3 :: 1.76 HG2 :: 1.39 HG3 :: 1.39 HD2 :: 1.65 HD3 :: 1.65 HE2 :: 2.91 HE3 :: 2.91 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 :: 123.0 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.3 C 0.23 E 0.05 R 0.04 C Shift Assignments>> CA :: 55.0 CB :: 29.1 CG :: 33.7 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 :: 8.70 HA :: 4.72 HB2 :: 2.10 HB3 :: 1.72 HG2 :: 2.34 HG3 :: 2.10 HE21 :: 7.03 HE22 :: 6.80 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 :: 121.1 NE2 :: 109.4 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 C 0.27 K 0.23 Q 0.18 C Shift Assignments>> CA :: 54.9 CB :: 32.3 CG :: 27.7 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 :: 8.79 HA :: 5.52 HB2 :: 1.88 HB3 :: 1.73 HG2 :: 1.59 HG3 :: 1.54 HD2 :: 3.21 HD3 :: 3.21 HE :: 7.25 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 :: 123.2 NE :: 84.5 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.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.33 G 0.08 R 0.02 C Shift Assignments>> CA :: 53.1 CB :: 35.7 CG :: 25.3 CD :: 42.6 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 :: 8.61 HA :: 4.95 HB2 :: 2.17 HB3 :: 1.61 HG2 :: 1.49 HG3 :: 1.70 HD2 :: 3.60 HD3 :: 3.33 HE :: 7.23 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 :: 122.7 NE :: 83.9 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.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 C 0.28 K 0.22 Q 0.17 C Shift Assignments>> CA :: 55.4 CB :: 32.3 CG :: 27.6 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 :: 8.82 HA :: 5.25 HB2 :: 1.87 HB3 :: 1.78 HG2 :: 1.72 HG3 :: 1.61 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 :: 122.0 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.Y7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 L 0.31 K 0.1 C 0.07 Y 0.06 G 0.04 C Shift Assignments>> CA :: 56.7 CB :: 43.2 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.51 HA :: 4.40 HB2 :: 2.47 HB3 :: 2.81 HD1 :: 6.42 HD2 :: 6.42 HE1 :: 6.36 HE2 :: 6.36 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.9 Ave N Shift Values>> N :: 120.52(4.2) 1.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.57 C 0.34 K 0.06 C Shift Assignments>> CA :: 53.8 CB :: 30.4 CG :: 26.9 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 :: 7.47 HA :: 5.08 HB2 :: 1.60 HB3 :: 1.43 HG2 :: 1.49 HG3 :: 1.38 HD2 :: 3.12 HD3 :: 3.12 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 :: 127.3 NE :: 84.6 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.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.12 C 0.03 R 0.02 C Shift Assignments>> CA :: 45.1 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.08 HA2 :: 4.11 HA3 :: 4.11 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.3 Ave N Shift Values>> N :: 109.67(3.87) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.2 CB :: 65.1 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.38 HA :: 4.59 HB2 :: 4.45 HB3 :: 4.08 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 :: 112.5 Ave N Shift Values>> N :: 116.28(3.52) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 Y 0.17 S 0.15 E 0.11 K 0.1 R 0.09 Q 0.07 L 0.03 V 0.02 T 0.02 C Shift Assignments>> CA :: 58.3 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 :: 9.14 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 :: 120.2 Ave N Shift Values>> N :: 120.67(3.48) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.28 K 0.16 Q 0.13 C Shift Assignments>> CA :: 59.5 CB :: 29.0 CG :: 35.3 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 :: 8.66 HA :: 4.14 HB2 :: 2.00 HB3 :: 2.16 HG2 :: 2.43 HG3 :: 2.40 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 :: 117.9 Ave N Shift Values>> N :: 120.67(3.48) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.14 E 0.14 Q 0.14 V 0.12 Y 0.03 R 0.02 C Shift Assignments>> CA :: 59.2 CG :: 34.7 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 :: 7.89 HA :: 4.02 HB2 :: 2.27 HB3 :: 2.18 HG2 :: 2.53 HG3 :: 2.53 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 :: 120.6 Ave N Shift Values>> N :: 120.67(3.48) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.2 C 0.19 Y 0.16 E 0.09 K 0.08 R 0.07 Q 0.05 V 0.05 T 0.04 L 0.02 C Shift Assignments>> CA :: 59.0 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.30 HA :: 3.62 HB2 :: 3.27 HB3 :: 3.75 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 :: 120.2 Ave N Shift Values>> N :: 120.17(4.64) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 V 0.21 K 0.18 Q 0.1 R 0.08 E 0.05 C Shift Assignments>> CA :: 59.5 CB :: 32.9 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 :: 8.25 HA :: 4.13 HB2 :: 2.01 HB3 :: 2.01 HG2 :: 1.88 HG3 :: 1.68 HD2 :: 3.30 HD3 :: 3.30 HE :: 7.50 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 :: 119.7 NE :: 84.1 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.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 R 0.4 K 0.03 Q 0.03 C Shift Assignments>> CA :: 59.3 CB :: 31.3 CG :: 27.5 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 :: 8.02 HA :: 4.08 HB2 :: 1.99 HB3 :: 1.97 HG2 :: 1.81 HG3 :: 1.66 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.2 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.41 E 0.02 L 0.01 C Shift Assignments>> CA :: 60.6 CB :: 38.8 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.04 HA :: 4.18 HB2 :: 2.45 HB3 :: 2.45 HD1 :: 6.70 HD2 :: 6.70 HE1 :: 6.59 HE2 :: 6.59 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.8 Ave N Shift Values>> N :: 120.52(4.2) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 C 0.08 V 0.01 C Shift Assignments>> CA :: 55.5 CB :: 18.3 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.12 HA :: 3.54 HB1 :: 1.52 HB2 :: 1.52 HB3 :: 1.52 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.6 Ave N Shift Values>> N :: 123.23(3.54) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.26 K 0.15 Q 0.13 R 0.01 C Shift Assignments>> CA :: 59.2 CB :: 28.3 CG :: 35.4 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 :: 8.10 HA :: 4.04 HB2 :: 2.16 HB3 :: 2.16 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 :: 118.3 Ave N Shift Values>> N :: 120.67(3.48) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.2 C 0.19 Y 0.16 E 0.09 K 0.07 R 0.07 Q 0.05 V 0.05 T 0.05 L 0.02 C Shift Assignments>> CA :: 59.1 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 :: 8.22 HA :: 4.06 HB2 :: 2.19 HB3 :: 2.06 HG2 :: 2.41 HG3 :: 2.47 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 :: 120.4 Ave N Shift Values>> N :: 120.67(3.48) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.38 C Shift Assignments>> CA :: 57.4 CB :: 41.5 CG :: 26.7 CD1 :: 24.2 CD2 :: 24.2 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 :: 8.47 HA :: 3.97 HB2 :: 1.23 HB3 :: 1.34 HG :: 1.26 HD11 :: 0.66 HD12 :: 0.66 HD13 :: 0.66 HD21 :: 0.66 HD22 :: 0.66 HD23 :: 0.66 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 :: 120.4 Ave N Shift Values>> N :: 121.86(3.9) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.4 CB :: 63.0 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.48 HA :: 4.41 HB2 :: 4.09 HB3 :: 3.99 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 :: 118.2 Ave N Shift Values>> N :: 116.28(3.52) 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.41 K 0.07 C Shift Assignments>> CA :: 59.3 CB :: 30.0 CG :: 27.4 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 :: 7.83 HA :: 4.10 HB2 :: 1.99 HB3 :: 1.99 HG2 :: 1.83 HG3 :: 1.69 HD2 :: 3.26 HD3 :: 3.26 HE :: 7.41 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 :: 121.3 NE :: 84.1 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.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 L 0.18 C 0.11 Y 0.1 K 0.09 G 0.07 HN Overlap>> 1.C27 1.C27 C Shift Assignments>> CA :: 58.7 CD :: 43.3 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 :: 8.03 HA :: 4.20 HB2 :: 1.97 HB3 :: 1.97 HG2 :: 1.83 HG3 :: 1.66 HD2 :: 3.22 HD3 :: 3.22 HE :: 7.46 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 :: 116.7 NE :: 84.0 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.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 V 0.01 C Shift Assignments>> CB :: 71.9 CG2 :: 21.4 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 :: 8.02 HA :: 4.33 HB :: 4.24 HG21 :: 1.27 HG22 :: 1.27 HG23 :: 1.27 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 :: 105.6 Ave N Shift Values>> N :: 115.42(4.75) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.8 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.19 HA2 :: 4.16 HA3 :: 3.93 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.5 Ave N Shift Values>> N :: 109.67(3.87) 1.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 K 0.2 C 0.1 R 0.08 Y 0.06 G 0.01 HN Overlap>> 1.R24 1.R24 C Shift Assignments>> CA :: 52.4 CB :: 41.8 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.99 HA :: 5.01 HB2 :: 2.84 HB3 :: 2.44 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 :: 116.7 Ave N Shift Values>> N :: 120.17(4.64) 1.E28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.25 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 :: 121.6 Ave N Shift Values>> N :: 120.67(3.48) 1.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CB :: 33.8 CG1 :: 21.6 CG2 :: 20.8 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 :: 8.55 HA :: 4.77 HB :: 1.88 HG11 :: 0.69 HG12 :: 0.69 HG13 :: 0.69 HG21 :: 0.66 HG22 :: 0.66 HG23 :: 0.66 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 :: 125.7 Ave N Shift Values>> N :: 121.14(4.54) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.22 L 0.21 Q 0.11 R 0.11 C 0.09 K 0.09 E 0.06 Y 0.05 S 0.01 C Shift Assignments>> CA :: 54.3 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 :: 8.66 HA :: 4.64 HB2 :: 2.02 HB3 :: 2.02 HG2 :: 2.33 HG3 :: 2.23 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 :: 127.5 Ave N Shift Values>> N :: 120.67(3.48) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 V 0.46 C Shift Assignments>> CG1 :: 22.2 CG2 :: 23.4 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 :: 8.87 HA :: 4.98 HB :: 1.98 HG11 :: 0.95 HG12 :: 0.95 HG13 :: 0.95 HG21 :: 0.91 HG22 :: 0.91 HG23 :: 0.91 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 :: 124.9 Ave N Shift Values>> N :: 121.14(4.54) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 Q 0.13 A 0.13 R 0.13 K 0.1 C 0.09 E 0.07 Y 0.06 S 0.01 C Shift Assignments>> CA :: 54.8 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 :: 8.98 HA :: 5.22 HB2 :: 2.09 HB3 :: 2.00 HG2 :: 2.33 HG3 :: 2.25 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 :: 130.1 Ave N Shift Values>> N :: 120.67(3.48) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 L 0.32 C 0.24 K 0.02 C Shift Assignments>> CA :: 55.2 CB :: 39.8 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.96 HA :: 5.22 HB2 :: 2.98 HB3 :: 3.26 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 :: 128.4 Ave N Shift Values>> N :: 120.17(4.64) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 R 0.23 E 0.14 V 0.13 K 0.12 Q 0.07 C Shift Assignments>> CB :: 31.3 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 :: 9.27 HA :: 4.75 HB2 :: 1.94 HB3 :: 1.94 HG2 :: 2.38 HG3 :: 2.14 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 :: 130.6 Ave N Shift Values>> N :: 120.67(3.48) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 V 0.02 C Shift Assignments>> CB :: 70.5 CG2 :: 22.2 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 :: 7.96 HA :: 4.33 HB :: 4.22 HG21 :: 1.30 HG22 :: 1.30 HG23 :: 1.30 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 :: 120.0 Ave N Shift Values>> N :: 115.42(4.75) ########################################################################### Overall Results: #Consistent: 35 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 34 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 35 #Suspicious: 0 C Shift Results: #Consistent: 76 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 218 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 41 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0