Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.2 C 0.19 F 0.08 E 0.01 C Shift Assignments>> C :: 175.170 CA :: 53.321 CB :: 38.686 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> HA :: 4.694 HB2 :: 2.745 HD21 :: 7.587 HD22 :: 6.914 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 113.119 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.43 P 0.31 C 0.14 W 0.04 K 0.02 R 0.01 E 0.01 C Shift Assignments>> C :: 175.969 CA :: 62.419 CB :: 32.753 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.088 HA :: 4.021 HB :: 1.970 HG11 :: 0.805 HG12 :: 0.805 HG13 :: 0.805 HG21 :: 0.847 HG22 :: 0.847 HG23 :: 0.847 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.551 Ave N Shift Values>> N :: 121.02(4.96) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.26 K 0.25 E 0.13 R 0.04 C Shift Assignments>> CA :: 55.774 CB :: 29.496 CG :: 33.859 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.417 HE21 :: 7.503 HE22 :: 6.845 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 124.113 NE2 :: 112.617 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.44 C 0.35 K 0.12 G 0.07 C Shift Assignments>> C :: 175.775 CA :: 55.703 CB :: 31.068 CG :: 27.108 CD :: 43.373 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> HA :: 4.320 HB2 :: 1.821 HB3 :: 1.718 HG2 :: 1.562 HG3 :: 1.562 HD2 :: 3.186 HD3 :: 3.186 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.03 C Shift Assignments>> C :: 178.199 CA :: 52.931 CB :: 19.278 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.430 HA :: 4.279 HB1 :: 1.383 HB2 :: 1.383 HB3 :: 1.383 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.929 Ave N Shift Values>> N :: 123.23(3.7) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.09 R 0.04 C Shift Assignments>> C :: 174.091 CA :: 45.224 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.512 HA2 :: 3.992 HA3 :: 3.975 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.335 Ave N Shift Values>> N :: 109.91(4.29) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 K 0.18 F 0.17 C 0.17 N 0.09 R 0.03 C Shift Assignments>> C :: 176.104 CA :: 55.323 CB :: 40.890 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.042 HA :: 4.677 HB2 :: 2.458 HB3 :: 2.458 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.516 Ave N Shift Values>> N :: 120.73(4.2) 1.W11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 H 0.2 R 0.16 W 0.12 Q 0.1 K 0.1 E 0.08 C Shift Assignments>> C :: 173.747 CA :: 53.713 CB :: 31.020 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.719 HA :: 5.021 HB2 :: 3.050 HB3 :: 3.091 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 118.317 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 C 0.27 K 0.25 E 0.1 R 0.04 C Shift Assignments>> C :: 175.169 CA :: 54.672 CB :: 29.663 CG :: 33.706 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.853 HA :: 4.229 HB2 :: 1.856 HB3 :: 1.871 HG2 :: 2.188 HG3 :: 1.988 HE21 :: 7.528 HE22 :: 6.714 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.609 NE2 :: 111.892 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 K 0.18 W 0.13 R 0.13 E 0.1 H 0.1 Q 0.07 V 0.06 C Shift Assignments>> CA :: 57.817 CB :: 32.234 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.691 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 131.754 Ave N Shift Values>> N :: 119.95(4.79) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.23 C Shift Assignments>> C :: 176.650 CA :: 63.447 CB :: 32.270 CG :: 26.459 CD :: 51.615 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.578 HB2 :: 2.171 HB3 :: 2.156 HG2 :: 1.925 HG3 :: 2.088 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 D 0.2 C 0.16 F 0.03 C Shift Assignments>> CA :: 51.359 CB :: 39.047 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.095 HD21 :: 8.058 HD22 :: 7.135 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 126.912 ND2 :: 114.326 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.2 C Shift Assignments>> C :: 177.818 CA :: 64.444 CB :: 31.805 CG :: 27.375 CD :: 51.457 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.250 HB2 :: 2.272 HB3 :: 1.901 HG2 :: 2.035 HG3 :: 2.035 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.09 R 0.04 C Shift Assignments>> C :: 172.981 CA :: 45.244 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.193 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.542 Ave N Shift Values>> N :: 109.91(4.29) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.18 V 0.14 R 0.12 E 0.12 H 0.08 K 0.06 Q 0.05 P 0.03 C Shift Assignments>> C :: 175.905 CA :: 59.966 CB :: 31.078 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.951 HA :: 4.411 HB2 :: 2.582 HB3 :: 3.107 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.673 Ave N Shift Values>> N :: 119.95(4.79) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.11 C Shift Assignments>> C :: 173.781 CA :: 46.194 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.727 HA2 :: 3.946 HA3 :: 3.950 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.382 Ave N Shift Values>> N :: 109.91(4.29) 1.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 K 0.16 C 0.16 F 0.14 N 0.13 R 0.03 C Shift Assignments>> C :: 173.846 CA :: 54.713 CB :: 40.944 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.438 HA :: 4.256 HB2 :: 2.506 HB3 :: 2.581 HD21 :: 6.877 HD22 :: 6.837 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 121.355 ND2 :: 117.192 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.27 C 0.25 R 0.12 E 0.04 C Shift Assignments>> C :: 174.536 CA :: 55.092 CB :: 28.650 CG :: 33.014 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.963 HA :: 4.170 HB2 :: 1.663 HB3 :: 2.059 HG2 :: 2.037 HE21 :: 7.360 HE22 :: 6.586 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.551 NE2 :: 110.545 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.24 G 0.21 R 0.21 C 0.18 K 0.05 N 0.04 F 0.03 C Shift Assignments>> C :: 173.441 CA :: 52.247 CB :: 43.281 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.506 HA :: 4.277 HB2 :: 1.240(S) HB3 :: 1.240(S) Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.428 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.33 C 0.3 D 0.19 N 0.11 E 0.03 K 0.02 C Shift Assignments>> C :: 177.540 CA :: 56.490 CB :: 39.376 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 6.764 HA :: 4.458 HB2 :: 2.480 HB3 :: 1.402(S) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.962 Ave N Shift Values>> N :: 120.69(4.18) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.67 C 0.16 V 0.1 T 0.05 C Shift Assignments>> C :: 177.500 CA :: 55.605 CB :: 20.085 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.003 HA :: 4.103 HB1 :: 1.502 HB2 :: 1.502 HB3 :: 1.502 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.209 Ave N Shift Values>> N :: 123.23(3.7) 1.W25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 K 0.17 R 0.15 H 0.15 C 0.12 W 0.11 E 0.09 C Shift Assignments>> C :: 177.307 CA :: 55.775 CB :: 28.282 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 6.727 HA :: 4.518 HB2 :: 3.601 HB3 :: 3.202 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 108.574 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.12 G 0.07 C Shift Assignments>> C :: 177.156 CA :: 56.847 CB :: 30.286 CG :: 27.882 CD :: 43.426 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.763 HA :: 4.421 HB2 :: 1.826 HB3 :: 1.963 HG2 :: 1.098 HG3 :: 1.098 HD2 :: 3.165 HD3 :: 3.165 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.872 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.538 CA :: 62.395 CB :: 68.765 CG2 :: 22.283 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.780 HA :: 4.458 HB :: 4.143 HG21 :: 1.231 HG22 :: 1.231 HG23 :: 1.231 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.201 Ave N Shift Values>> N :: 115.7(5.05) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 E 0.22 Q 0.11 K 0.01 C Shift Assignments>> C :: 174.611 CA :: 54.117 CB :: 32.578 CG :: 35.112 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.711 HA :: 5.120 HB2 :: 1.654 HB3 :: 1.921 HG2 :: 2.070 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.548 Ave N Shift Values>> N :: 120.68(3.68) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.16 R 0.15 E 0.15 H 0.11 K 0.08 Q 0.08 V 0.06 C Shift Assignments>> C :: 178.264 CA :: 58.722 CB :: 30.967 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.676 HA :: 3.956 HB2 :: 3.279 HB3 :: 3.062 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 126.419 Ave N Shift Values>> N :: 119.95(4.79) 1.N30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 F 0.26 N 0.17 D 0.16 E 0.07 C Shift Assignments>> C :: 174.913 CA :: 56.017 CB :: 38.729 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.525 HA :: 4.405 HB2 :: 2.723 HB3 :: 2.473 HD21 :: 7.525 HD22 :: 6.948 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 127.313 ND2 :: 113.138 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.28 K 0.22 E 0.13 R 0.03 C Shift Assignments>> C :: 176.652 CA :: 57.543 CB :: 30.330 CG :: 33.507 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.065 HA :: 4.366 HB2 :: 2.020 HB3 :: 1.761 HG2 :: 2.180 HG3 :: 2.168 HE21 :: 7.352 HE22 :: 6.801 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.707 NE2 :: 112.454 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 W 0.15 K 0.13 R 0.12 V 0.12 E 0.1 H 0.08 Q 0.04 C Shift Assignments>> C :: 176.384 CA :: 59.064 CB :: 31.993 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.102 HA :: 4.906 HB2 :: 3.115 HB3 :: 2.648 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.378 Ave N Shift Values>> N :: 119.95(4.79) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.34 K 0.26 G 0.01 C Shift Assignments>> C :: 174.898 CA :: 58.636 CB :: 29.600 CG :: 25.476 CD :: 28.921 CE :: 42.351 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.716 HA :: 4.066 HB2 :: 2.038 HB3 :: 2.094 HG2 :: 1.300 HG3 :: 1.246 HD2 :: 1.599 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.253 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.02 C Shift Assignments>> CA :: 51.967 CB :: 18.870 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.013 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.711 Ave N Shift Values>> N :: 123.23(3.7) 1.P35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 175.794 CA :: 62.365 CB :: 32.238 CG :: 27.456 CD :: 50.420 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.520 HB2 :: 2.298 HB3 :: 1.750 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.24 K 0.21 H 0.07 R 0.06 W 0.05 E 0.04 V 0.01 C Shift Assignments>> CA :: 54.281 CB :: 33.552 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.293 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.246 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.23 C Shift Assignments>> C :: 176.453 CA :: 62.873 CB :: 32.260 CG :: 27.332 CD :: 51.391 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.238 HB2 :: 2.187 HB3 :: 1.793 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 C 0.43 K 0.06 Q 0.04 C Shift Assignments>> C :: 175.941 CA :: 56.483 CB :: 30.762 CG :: 36.316 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.392 HA :: 4.124 HB2 :: 1.955 HB3 :: 1.810 HG2 :: 2.175 HG3 :: 2.149 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.675 Ave N Shift Values>> N :: 120.68(3.68) 1.G39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.12 C Shift Assignments>> CA :: 46.212 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.937 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.349 Ave N Shift Values>> N :: 109.91(4.29) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 37 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 36 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 39 #Suspicious: 0 C Shift Results: #Consistent: 120 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 159 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 38 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N22 HB2 = 1.240(S), Expected = 2.80, Std = 0.3400, ChiSquare = 4.4701e-06 1.N22 HB3 = 1.240(S), Expected = 2.78, Std = 0.3400, ChiSquare = 5.9148e-06 1.F23 HB3 = 1.402(S), Expected = 2.97, Std = 0.3800, ChiSquare = 3.6862e-05