Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.PFX1 Overall Status: Residue type PFX not supported. 1.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HB2 :: 1.87 HB3 :: 1.75 HG2 :: 1.62 HG3 :: 1.62 HD2 :: 3.17 HD3 :: 3.17 HE :: 7.29 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) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.16 C 0.14 Y 0.13 F 0.13 E 0.08 K 0.06 R 0.06 H 0.05 Q 0.05 I 0.04 T 0.02 L 0.02 HN Overlap>> 1.F16 1.F16 C Shift Assignments>> CA :: 58.74 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.44 HA :: 4.37 HB2 :: 3.82 HB3 :: 3.82 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 :: 117.03 Ave N Shift Values>> N :: 116.28(3.52) 1.C4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 A 0.2 D 0.15 L 0.09 H 0.05 R 0.04 Q 0.04 C 0.04 K 0.03 F 0.02 E 0.02 Y 0.01 C Shift Assignments>> CA :: 53.66 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.79 HA :: 4.82 HB2 :: 3.0 HB3 :: 3.0 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 :: 124.53 Ave N Shift Values>> N :: 120.17(4.64) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.16 C 0.15 S 0.13 T 0.11 Y 0.11 F 0.11 E 0.04 K 0.03 R 0.03 H 0.03 Q 0.02 P 0.01 C Shift Assignments>> CA :: 60.18 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 :: 7.76 HA :: 4.65 HB :: 1.94 HG12 :: 1.17 HG13 :: 0.98 HG21 :: 0.84 HG22 :: 0.84 HG23 :: 0.84 HD11 :: 0.81 HD12 :: 0.81 HD13 :: 0.81 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.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.19 L 0.13 N 0.1 H 0.08 A 0.08 Q 0.07 R 0.07 K 0.06 C 0.05 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> CA :: 54.73 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 :: 8.61 HA :: 5.33 HB2 :: 3.24 HB3 :: 2.69 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 :: 115.73 Ave N Shift Values>> N :: 120.65(3.86) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.3 I 0.25 P 0.17 S 0.11 C 0.07 F 0.03 Y 0.02 C Shift Assignments>> CA :: 62.4 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 :: 9.5 HA :: 4.48 HB :: 4.57 HG21 :: 1.25 HG22 :: 1.25 HG23 :: 1.25 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 :: 112.78 Ave N Shift Values>> N :: 115.42(4.75) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.16 C 0.15 S 0.13 T 0.11 Y 0.11 F 0.11 E 0.04 K 0.03 R 0.03 H 0.03 Q 0.02 P 0.01 C Shift Assignments>> CA :: 60.19 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 :: 7.24 HA :: 4.77 HB :: 1.84 HG12 :: 1.33 HG13 :: 0.80 HG21 :: 0.40 HG22 :: 0.40 HG23 :: 0.40 HD11 :: 0.47 HD12 :: 0.47 HD13 :: 0.47 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 :: 120.62 Ave N Shift Values>> N :: 121.46(4.28) 1.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.35 P 0.25 T 0.19 I 0.14 C 0.03 C Shift Assignments>> CA :: 64.02 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 :: 4.27 HB2 :: 2.43 HB3 :: 1.75 HG2 :: 2.07 HG3 :: 1.96 HD2 :: 3.81 HD3 :: 3.38 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.K10 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Anomalous H Shifts: Unknown N Shifts: Consistent C Shift Assignments>> C :: 60.26(A) 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 :: 8.34 HA :: 3.87 HB2 :: 1.78 HB3 :: 1.86 HG2 :: 1.49 HG3 :: 1.49 HD2 :: 1.68 HD3 :: 1.68 HE2 :: 3.25 HE3 :: 3.25 HZ1 :: 7.34(U) HZ2 :: 7.34(U) HZ3 :: 7.34(U) 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 :: 124.13 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.23 T 0.18 C 0.14 S 0.1 F 0.09 Y 0.09 E 0.03 P 0.02 R 0.02 K 0.02 H 0.02 Q 0.01 C Shift Assignments>> CA :: 60.77 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.44 HA :: 4.1 HB2 :: 3.91 HB3 :: 3.91 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 :: 114.16 Ave N Shift Values>> N :: 116.28(3.52) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.12 K 0.12 Q 0.11 H 0.11 E 0.1 C 0.08 F 0.07 Y 0.07 L 0.07 S 0.04 D 0.03 N 0.01 C Shift Assignments>> CA :: 56.82 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 :: 8.13 HA :: 4.43 HB2 :: 2.28 HB3 :: 1.93 HG2 :: 1.75 HG3 :: 1.75 HD2 :: 3.27 HD3 :: 3.13 HE :: 7.45 HH11 :: 7.24 HH12 :: 7.24 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 :: 118.92 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.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.12 Q 0.12 R 0.11 L 0.1 K 0.1 E 0.08 C 0.07 F 0.06 Y 0.06 D 0.06 S 0.03 N 0.02 A 0.01 C Shift Assignments>> CA :: 56.25 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.98 HA :: 5.03 HB2 :: 3.27 HB3 :: 2.91 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.66 Ave N Shift Values>> N :: 120.17(4.64) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.17 C 0.15 S 0.12 T 0.12 F 0.11 Y 0.11 E 0.04 K 0.03 R 0.03 H 0.02 Q 0.02 P 0.01 C Shift Assignments>> CA :: 60.24 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 :: 7.26 HA :: 4.38 HB :: 4.75 HG1 :: 5.78 HG21 :: 1.31 HG22 :: 1.31 HG23 :: 1.31 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 :: 110.44 Ave N Shift Values>> N :: 115.42(4.75) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.14 H 0.11 Q 0.1 R 0.1 K 0.09 D 0.09 E 0.07 C 0.06 F 0.05 Y 0.05 N 0.03 A 0.02 S 0.02 C Shift Assignments>> CA :: 55.78 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.86 HA :: 3.99 HB1 :: 1.47 HB2 :: 1.47 HB3 :: 1.47 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.10 Ave N Shift Values>> N :: 123.23(3.54) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.3 I 0.24 P 0.18 S 0.11 C 0.06 F 0.02 Y 0.02 HN Overlap>> 1.S3 1.S3 C Shift Assignments>> CA :: 62.45 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 :: 8.52 HA :: 4.14 HB2 :: 3.24 HB3 :: 2.88 HD1 :: 7.09 HD2 :: 7.09 HE1 :: 7.06 HE2 :: 7.06 HZ :: 6.85 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 :: 117.05 Ave N Shift Values>> N :: 120.45(4.18) 1.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.16 C 0.14 Y 0.13 F 0.13 E 0.08 K 0.06 R 0.06 H 0.05 I 0.04 Q 0.04 T 0.03 L 0.02 C Shift Assignments>> CA :: 58.81 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 :: 7.82 HA :: 4.15 HB2 :: 1.97 HB3 :: 1.51 HG2 :: 2.28 HG3 :: 2.34 HE21 :: 6.37 HE22 :: 6.48 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 :: 119.45 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.11 E 0.11 R 0.11 Q 0.1 H 0.1 C 0.09 F 0.09 Y 0.08 L 0.06 S 0.05 D 0.02 I 0.01 C Shift Assignments>> CA :: 57.13 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.53 HA :: 4.23 HB2 :: 3.23 HB3 :: 2.94 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 :: 114.86 Ave N Shift Values>> N :: 120.17(4.64) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.13 H 0.11 Q 0.11 R 0.1 K 0.09 D 0.08 E 0.07 C 0.07 F 0.05 Y 0.05 N 0.03 A 0.02 S 0.02 C Shift Assignments>> CA :: 55.85 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 :: 7.57 HA :: 4.01 HB2 :: 1.58 HB3 :: 1.41 HG2 :: 1.16 HG3 :: 1.16 HD2 :: 0.98 HD3 :: 0.98 HE2 :: 2.94 HE3 :: 2.94 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 :: 115.60 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.11 F 0.11 Y 0.11 C 0.11 K 0.09 R 0.09 H 0.08 Q 0.08 S 0.08 L 0.04 D 0.01 I 0.01 T 0.01 C Shift Assignments>> CA :: 57.66 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 :: 7.78 HA :: 4.48 HB2 :: 3.08 HB3 :: 2.35 HD1 :: 8.34 HD2 :: 8.34 HE1 :: 6.55 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 :: 113.02 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.15 C 0.15 Y 0.13 F 0.12 E 0.07 I 0.07 K 0.06 R 0.05 H 0.04 T 0.04 Q 0.04 L 0.01 C Shift Assignments>> CA :: 59.19 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.31 HA :: 4.99 HB2 :: 3.86 HB3 :: 4.07 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 :: 119.4 Ave N Shift Values>> N :: 116.28(3.52) 1.NLE22 Overall Status: Residue type NLE not supported. 1.K23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> A 0.31 P 0.23 N 0.21 D 0.08 L 0.03 C 0.03 H 0.02 R 0.01 Q 0.01 C Shift Assignments>> CA :: 51.39 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 :: 8.21 HA :: 3.83 HB2 :: 1.42 HB3 :: 1.66 HG2 :: 1.54 HG3 :: 1.54 HD2 :: 1.00 HD3 :: 1.00 HE2 :: 2.81 HE3 :: 2.81 HZ1 :: 7.48(U) HZ2 :: 7.48(U) HZ3 :: 7.48(U) 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 :: 118.1 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.13 Y 0.13 C 0.12 E 0.1 S 0.09 K 0.08 R 0.08 H 0.07 Q 0.07 L 0.03 I 0.02 D 0.01 T 0.01 C Shift Assignments>> CA :: 57.98 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 :: 7.99 HA :: 4.01 HB2 :: 3.33 HB3 :: 2.60 HD1 :: 7.48 HD2 :: 7.48 HE1 :: 6.93 HE2 :: 6.93 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 :: 120.07 Ave N Shift Values>> N :: 120.52(4.2) 1.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.22 T 0.16 C 0.14 S 0.1 F 0.09 Y 0.09 E 0.03 R 0.02 K 0.02 P 0.02 H 0.02 Q 0.01 C Shift Assignments>> CA :: 60.66 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 :: 8.09 HA :: 3.95 HB2 :: 2.23 HB3 :: 1.78 HG2 :: 1.68 HG3 :: 1.52 HD2 :: 3.19 HD3 :: 3.39 HE :: 7.33 HH11 :: 6.52 HH12 :: 6.52 HH21 :: 6.77 HH22 :: 6.77 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 :: 117.34 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.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.11 E 0.11 Y 0.11 C 0.11 K 0.09 R 0.09 H 0.08 S 0.08 Q 0.08 L 0.04 D 0.01 I 0.01 T 0.01 C Shift Assignments>> CA :: 57.67 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 :: 8.34 HA :: 4.46 HB2 :: 1.78 HB3 :: 1.48 HG :: 1.68 HD11 :: 0.86 HD12 :: 0.86 HD13 :: 0.86 HD21 :: 0.86 HD22 :: 0.86 HD23 :: 0.86 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 :: 111.65 Ave N Shift Values>> N :: 121.86(3.9) 1.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.16 C 0.14 Y 0.13 F 0.13 E 0.07 K 0.06 R 0.06 I 0.05 H 0.05 Q 0.04 T 0.03 L 0.02 C Shift Assignments>> CA :: 58.89 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.48 HA :: 4.77 HB2 :: 3.57 HB3 :: 3.45 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 :: 120.33 Ave N Shift Values>> N :: 116.28(3.52) 1.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.12 E 0.11 R 0.11 Q 0.1 H 0.1 C 0.09 F 0.08 Y 0.08 L 0.06 S 0.05 D 0.02 I 0.01 C Shift Assignments>> CA :: 57.1 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 :: 7.57 HA :: 5.31 HB2 :: 3.20 HB3 :: 2.56 HD1 :: 6.19 HD2 :: 6.19 HE1 :: 7.12 HE2 :: 7.12 HZ :: 7.19 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 :: 119.10 Ave N Shift Values>> N :: 120.45(4.18) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 N 0.17 A 0.14 L 0.11 H 0.07 Q 0.06 R 0.06 C 0.05 K 0.04 E 0.03 F 0.02 Y 0.02 C Shift Assignments>> CA :: 54.17 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.7 HA :: 5.85 HB2 :: 3.29 HB3 :: 3.18 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 :: 116.94 Ave N Shift Values>> N :: 120.17(4.64) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.18 C 0.15 T 0.13 S 0.12 F 0.1 Y 0.1 E 0.04 K 0.03 R 0.03 H 0.02 Q 0.02 P 0.01 C Shift Assignments>> CA :: 60.33 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 :: 8.45 HA :: 3.93 HB2 :: 1.76 HB3 :: 1.66 HG2 :: 1.49 HG3 :: 1.49 HD2 :: 3.29 HD3 :: 3.39 HE :: 7.17 HH11 :: 6.65 HH12 :: 6.65 HH21 :: 7.21 HH22 :: 7.21 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 :: 119.05 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.K31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> S 0.16 C 0.15 Y 0.13 F 0.13 E 0.07 K 0.06 I 0.06 R 0.06 H 0.05 Q 0.04 T 0.03 L 0.02 C Shift Assignments>> CA :: 59.02 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 :: 7.25 HA :: 4.15 HB2 :: 1.84 HB3 :: 1.84 HG2 :: 1.32 HG3 :: 1.32 HD2 :: 1.66 HD3 :: 1.66 HE2 :: 3.01 HE3 :: 3.01 HZ1 :: 7.49(U) HZ2 :: 7.49(U) HZ3 :: 7.49(U) 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 :: 116.24 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.22 T 0.16 C 0.14 S 0.1 F 0.09 Y 0.09 E 0.03 R 0.02 K 0.02 P 0.02 H 0.02 Q 0.01 C Shift Assignments>> CA :: 60.65 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 :: 10.89(S) HA :: 3.86 HB :: 4.07 HG21 :: 1.31 HG22 :: 1.31 HG23 :: 1.31 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 :: 124.41 Ave N Shift Values>> N :: 115.42(4.75) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.15 D 0.13 H 0.1 Q 0.09 R 0.08 K 0.07 N 0.06 C 0.06 E 0.05 A 0.05 F 0.04 Y 0.04 S 0.01 C Shift Assignments>> CA :: 55.24 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.13 HA :: 4.79 HB2 :: 3.33 HB3 :: 2.93 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 :: 114.2 Ave N Shift Values>> N :: 120.17(4.64) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.06 L 0.05 C Shift Assignments>> CA :: 46.96 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.82 HA2 :: 4.05 HA3 :: 4.05 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.12 Ave N Shift Values>> N :: 109.67(3.87) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.28 T 0.23 S 0.2 I 0.18 C 0.04 F 0.01 Y 0.01 C Shift Assignments>> CA :: 63.1 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 :: 8.61 HA :: 4.16 HB :: 4.43 HG21 :: 1.15 HG22 :: 1.15 HG23 :: 1.15 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 :: 123.2 Ave N Shift Values>> N :: 115.42(4.75) 1.C36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.19 L 0.12 N 0.11 A 0.09 H 0.08 Q 0.07 R 0.07 K 0.05 C 0.05 E 0.03 F 0.03 Y 0.03 C Shift Assignments>> CA :: 54.59 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.04 HA :: 4.56 HB2 :: 3.08 HB3 :: 3.31 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.NH237 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 30 #Clerical: 2 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 32 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 34 #Suspicious: 0 C Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 241 #Duplicate: 0 #Unknown: 9 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 31 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K10 C = 60.26(A), Expected = 176.64, Std = 2.0000, ChiSquare = 0.0000e+00 1.K10 HZ1 = 7.34(U) 1.K10 HZ2 = 7.34(U) 1.K10 HZ3 = 7.34(U) 1.K23 HZ1 = 7.48(U) 1.K23 HZ2 = 7.48(U) 1.K23 HZ3 = 7.48(U) 1.K31 HZ1 = 7.49(U) 1.K31 HZ2 = 7.49(U) 1.K31 HZ3 = 7.49(U) 1.T32 H = 10.89(S), Expected = 8.24, Std = 0.6200, ChiSquare = 1.9183e-05