============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 12 0.840 -0.473 -17.558 -3.501 -99.200 -91.000 TRP 24 1.040 -1.713 -3.153 0.651 -99.200 -91.000 TRP6 24 1.020 0.365 -2.635 -0.353 -99.200 -91.000 HIS 25 0.900 2.671 -10.474 3.483 -99.200 -91.000 PHE 29 1.000 -1.869 -2.381 5.713 -99.200 -91.000 TYR 51 0.840 -1.648 7.148 -3.879 -99.200 -91.000 TYR 56 0.840 -3.544 11.992 -1.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibiA12 ALA 117 H -0.09 -0.01 -0.03 -0.55 8.40 7.73 1ibiA12 ALA 117 HA -0.13 0.03 0.32 -0.75 4.34 3.80 1ibiA12 ALA 117 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 1ibiA12 GLU 118 H -0.24 0.25 0.10 -0.55 8.60 8.16 1ibiA12 GLU 118 HA -0.16 0.14 0.63 -0.75 4.29 4.15 1ibiA12 GLU 118 HB2 -0.23 0.07 0.19 -0.04 2.09 2.08 1ibiA12 GLU 118 HB3 -0.17 -0.07 0.26 -0.04 1.99 1.98 1ibiA12 GLU 118 HG2 -0.11 0.09 0.05 -0.04 2.34 2.33 1ibiA12 GLU 118 HG3 -0.13 -0.09 -0.35 -0.04 2.34 1.72 1ibiA12 LYS 119 H -0.21 0.21 0.22 -0.55 8.42 8.09 1ibiA12 LYS 119 HA -0.21 0.05 1.03 -0.75 4.32 4.43 1ibiA12 LYS 119 HB2 -0.13 -0.00 -0.01 -0.04 1.87 1.69 1ibiA12 LYS 119 HB3 -0.11 0.09 -0.01 -0.04 1.79 1.73 1ibiA12 LYS 119 HG2 -0.13 -0.02 -0.09 -0.04 1.46 1.18 1ibiA12 LYS 119 HG3 -0.12 -0.05 -0.20 -0.04 1.46 1.06 1ibiA12 LYS 119 HD2 -0.05 -0.00 -0.08 -0.04 1.69 1.52 1ibiA12 LYS 119 HD3 -0.06 0.01 -0.07 -0.04 1.68 1.52 1ibiA12 LYS 119 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1ibiA12 LYS 119 HE3 -0.04 0.03 -0.16 -0.04 2.99 2.78 1ibiA12 CYS 120 H -0.14 0.61 0.29 -0.55 8.50 8.72 1ibiA12 CYS 120 HA -0.25 0.23 0.85 -0.75 4.58 4.66 1ibiA12 CYS 120 HB2 -0.25 0.05 0.09 -0.04 2.97 2.83 1ibiA12 CYS 120 HB3 0.01 -0.17 0.27 -0.04 2.97 3.04 1ibiA12 SER 121 H -0.07 0.24 0.23 -0.55 8.46 8.32 1ibiA12 SER 121 HA 0.01 0.14 0.42 -0.75 4.49 4.30 1ibiA12 SER 121 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1ibiA12 SER 121 HB3 0.42 -0.01 0.09 -0.04 3.93 4.39 1ibiA12 ARG 122 H 0.24 -0.03 -0.02 -0.55 8.46 8.09 1ibiA12 ARG 122 HA 0.11 0.18 0.35 -0.75 4.34 4.22 1ibiA12 ARG 122 HB2 0.15 0.04 0.11 -0.04 1.90 2.16 1ibiA12 ARG 122 HB3 0.16 -0.19 0.23 -0.04 1.80 1.95 1ibiA12 ARG 122 HG2 0.06 -0.06 -0.02 -0.04 1.67 1.60 1ibiA12 ARG 122 HG3 0.06 0.04 -0.25 -0.04 1.67 1.48 1ibiA12 ARG 122 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 1ibiA12 ARG 122 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1ibiA12 CYS 123 H 0.12 -0.06 0.05 -0.55 8.50 8.06 1ibiA12 CYS 123 HA 0.05 0.22 0.39 -0.75 4.58 4.48 1ibiA12 CYS 123 HB2 0.03 0.08 0.05 -0.04 2.97 3.09 1ibiA12 CYS 123 HB3 0.06 -0.02 0.04 -0.04 2.97 3.01 1ibiA12 GLY 124 H 0.06 -0.00 -0.13 -0.55 8.43 7.81 1ibiA12 GLY 124 HA2 0.01 0.20 0.24 -0.51 4.01 3.96 1ibiA12 GLY 124 HA3 0.02 0.16 0.50 -0.51 4.01 4.18 1ibiA12 ASP 125 H 0.06 -0.10 0.05 -0.55 8.40 7.87 1ibiA12 ASP 125 HA 0.03 0.22 0.76 -0.75 4.63 4.89 1ibiA12 ASP 125 HB2 0.08 0.06 -0.06 -0.04 2.71 2.75 1ibiA12 ASP 125 HB3 0.26 -0.12 -0.04 -0.04 2.70 2.75 1ibiA12 SER 126 H -0.01 0.21 0.11 -0.55 8.46 8.23 1ibiA12 SER 126 HA -0.20 0.08 0.92 -0.75 4.49 4.54 1ibiA12 SER 126 HB2 -0.08 0.02 0.06 -0.04 3.95 3.91 1ibiA12 SER 126 HB3 -0.06 -0.04 0.13 -0.04 3.93 3.92 1ibiA12 VAL 127 H -0.31 0.26 0.14 -0.55 8.24 7.77 1ibiA12 VAL 127 HA -0.10 0.03 0.67 -0.75 4.13 3.98 1ibiA12 VAL 127 HB -0.42 -0.03 -0.17 -0.04 2.12 1.47 1ibiA12 VAL 127 HG13 -0.33 0.01 -0.28 -0.04 0.97 0.33 1ibiA12 VAL 127 HG23 -0.13 0.04 -0.31 -0.04 0.95 0.51 1ibiA12 TYR 128 H 0.06 -0.02 0.04 -0.55 8.29 7.83 1ibiA12 TYR 128 HA -0.04 0.22 0.80 -0.75 4.56 4.79 1ibiA12 TYR 128 HB2 -0.00 -0.13 0.15 -0.04 3.06 3.03 1ibiA12 TYR 128 HB3 -0.01 0.09 0.04 -0.04 2.98 3.06 1ibiA12 TYR 128 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 1ibiA12 TYR 128 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1ibiA12 ALA 129 H 0.18 0.17 0.02 -0.55 8.40 8.23 1ibiA12 ALA 129 HA 0.04 0.15 0.56 -0.75 4.34 4.33 1ibiA12 ALA 129 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1ibiA12 ALA 130 H 0.09 -0.04 -0.17 -0.55 8.40 7.74 1ibiA12 ALA 130 HA 0.06 0.22 0.68 -0.75 4.34 4.55 1ibiA12 ALA 130 HB3 0.12 -0.01 0.09 -0.04 1.41 1.57 1ibiA12 GLU 131 H 0.15 0.09 -0.11 -0.55 8.60 8.19 1ibiA12 GLU 131 HA 0.07 0.27 0.59 -0.75 4.29 4.46 1ibiA12 GLU 131 HB2 0.06 0.10 0.01 -0.04 2.09 2.22 1ibiA12 GLU 131 HB3 0.23 -0.09 0.19 -0.04 1.99 2.29 1ibiA12 GLU 131 HG2 0.04 -0.04 0.07 -0.04 2.34 2.37 1ibiA12 GLU 131 HG3 0.08 -0.12 0.05 -0.04 2.34 2.31 1ibiA12 LYS 132 H 0.04 0.27 -0.25 -0.55 8.42 7.92 1ibiA12 LYS 132 HA -0.06 0.20 0.83 -0.75 4.32 4.55 1ibiA12 LYS 132 HB2 -0.05 -0.07 -0.18 -0.04 1.87 1.53 1ibiA12 LYS 132 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1ibiA12 LYS 132 HG2 -0.01 0.00 -0.34 -0.04 1.46 1.07 1ibiA12 LYS 132 HG3 -0.08 -0.10 -0.00 -0.04 1.46 1.24 1ibiA12 LYS 132 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.51 1ibiA12 LYS 132 HD3 -0.02 0.10 0.01 -0.04 1.68 1.72 1ibiA12 LYS 132 HE2 -0.07 -0.06 -0.14 -0.04 2.99 2.68 1ibiA12 LYS 132 HE3 -0.05 0.04 -0.06 -0.04 2.99 2.89 1ibiA12 VAL 133 H 0.03 0.53 0.32 -0.55 8.24 8.57 1ibiA12 VAL 133 HA 0.09 0.12 0.50 -0.75 4.13 4.08 1ibiA12 VAL 133 HB 0.23 0.07 -0.03 -0.04 2.12 2.36 1ibiA12 VAL 133 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.87 1ibiA12 VAL 133 HG23 0.03 -0.01 -0.32 -0.04 0.95 0.61 1ibiA12 ILE 134 H 0.16 0.24 0.09 -0.55 8.25 8.18 1ibiA12 ILE 134 HA 0.26 0.20 0.81 -0.75 4.18 4.70 1ibiA12 ILE 134 HB 0.09 0.04 -0.03 -0.04 1.89 1.94 1ibiA12 ILE 134 HG12 0.05 -0.06 -0.29 -0.04 1.49 1.15 1ibiA12 ILE 134 HG13 0.03 0.05 -0.15 -0.04 1.21 1.10 1ibiA12 ILE 134 HG23 0.08 -0.02 -0.47 -0.04 0.93 0.49 1ibiA12 ILE 134 HD13 -0.01 0.02 -0.31 -0.04 0.88 0.54 1ibiA12 GLY 135 H 0.53 0.08 0.00 -0.55 8.43 8.50 1ibiA12 GLY 135 HA2 -0.02 0.20 0.71 -0.51 4.01 4.38 1ibiA12 GLY 135 HA3 0.12 -0.04 0.25 -0.51 4.01 3.83 1ibiA12 ALA 136 H 0.26 -0.02 -0.00 -0.55 8.40 8.09 1ibiA12 ALA 136 HA 0.01 0.22 0.72 -0.75 4.34 4.54 1ibiA12 ALA 136 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 1ibiA12 GLY 137 H 0.11 0.09 -0.12 -0.55 8.43 7.96 1ibiA12 GLY 137 HA2 0.02 0.07 0.34 -0.51 4.01 3.92 1ibiA12 GLY 137 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1ibiA12 LYS 138 H 0.02 0.13 0.15 -0.55 8.42 8.16 1ibiA12 LYS 138 HA -0.23 0.21 0.70 -0.75 4.32 4.25 1ibiA12 LYS 138 HB2 -0.14 0.14 -0.08 -0.04 1.87 1.74 1ibiA12 LYS 138 HB3 -0.59 -0.12 0.02 -0.04 1.79 1.06 1ibiA12 LYS 138 HG2 -0.76 0.17 0.14 -0.04 1.46 0.97 1ibiA12 LYS 138 HG3 -0.32 0.03 0.18 -0.04 1.46 1.31 1ibiA12 LYS 138 HD2 -0.97 -0.05 0.08 -0.04 1.69 0.71 1ibiA12 LYS 138 HD3 -0.38 0.00 0.09 -0.04 1.68 1.35 1ibiA12 LYS 138 HE2 0.06 -0.12 0.10 -0.04 2.99 2.99 1ibiA12 LYS 138 HE3 0.03 -0.01 0.08 -0.04 2.99 3.04 1ibiA12 PRO 139 HA -0.22 0.14 0.56 -0.51 4.44 4.41 1ibiA12 PRO 139 HB2 -0.36 0.05 -0.02 -0.04 2.28 1.91 1ibiA12 PRO 139 HB3 -0.23 0.03 0.01 -0.04 2.02 1.79 1ibiA12 PRO 139 HG2 -0.21 -0.02 -0.00 -0.04 2.03 1.75 1ibiA12 PRO 139 HG3 -0.17 0.06 -0.03 -0.04 2.03 1.85 1ibiA12 PRO 139 HD2 -0.35 0.14 0.25 -0.04 3.68 3.68 1ibiA12 PRO 139 HD3 -0.22 0.17 0.08 -0.04 3.65 3.64 1ibiA12 TRP 140 H -0.07 0.32 0.35 -0.55 7.97 8.02 1ibiA12 TRP 140 HA -0.23 -0.01 0.80 -0.75 4.62 4.42 1ibiA12 TRP 140 HB2 -0.19 0.04 -0.15 -0.04 3.23 2.88 1ibiA12 TRP 140 HB3 -0.52 0.14 -0.15 -0.04 3.23 2.66 1ibiA12 TRP 140 HD1 0.21 -0.18 -0.03 -0.04 7.22 7.17 1ibiA12 TRP 140 HE1 0.04 -0.22 -0.01 -0.04 10.20 9.97 1ibiA12 TRP 140 HE3 -0.10 -0.05 0.28 -0.04 7.59 7.68 1ibiA12 TRP 140 HZ2 -0.02 -0.11 0.06 -0.04 7.44 7.32 1ibiA12 TRP 140 HZ3 -0.02 -0.20 0.23 -0.04 7.13 7.10 1ibiA12 TRP 140 HH2 -0.00 0.05 0.07 -0.04 7.19 7.26 1ibiA12 HIS 141 H 0.01 0.07 0.20 -0.55 8.41 8.15 1ibiA12 HIS 141 HA -0.07 0.45 0.90 -0.75 4.63 5.15 1ibiA12 HIS 141 HB2 -0.05 -0.13 0.13 -0.04 3.26 3.18 1ibiA12 HIS 141 HB3 -0.06 0.00 0.18 -0.04 3.20 3.28 1ibiA12 HIS 141 HD2 -0.02 0.09 0.13 -0.04 6.97 7.12 1ibiA12 HIS 141 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 1ibiA12 LYS 142 H -0.03 0.22 0.08 -0.55 8.42 8.13 1ibiA12 LYS 142 HA -0.72 0.16 0.12 -0.75 4.32 3.13 1ibiA12 LYS 142 HB2 0.09 0.09 0.08 -0.04 1.87 2.09 1ibiA12 LYS 142 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1ibiA12 LYS 142 HG2 -0.00 -0.10 0.05 -0.04 1.46 1.37 1ibiA12 LYS 142 HG3 0.01 0.04 -0.18 -0.04 1.46 1.29 1ibiA12 LYS 142 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 1ibiA12 LYS 142 HD3 0.04 0.02 -0.02 -0.04 1.68 1.67 1ibiA12 LYS 142 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1ibiA12 LYS 142 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1ibiA12 ASN 143 H -0.08 -0.11 -0.34 -0.55 8.53 7.45 1ibiA12 ASN 143 HA 0.01 0.25 0.88 -0.75 4.76 5.14 1ibiA12 ASN 143 HB2 -0.01 0.00 0.00 -0.04 2.88 2.83 1ibiA12 ASN 143 HB3 -0.02 -0.05 -0.03 -0.04 2.79 2.64 1ibiA12 ASN 143 HD21 0.01 0.03 0.06 -0.04 7.03 7.08 1ibiA12 ASN 143 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1ibiA12 CYS 144 H -0.10 -0.06 -0.35 -0.55 8.50 7.44 1ibiA12 CYS 144 HA 0.01 0.15 0.45 -0.75 4.58 4.43 1ibiA12 CYS 144 HB2 0.12 -0.07 0.23 -0.04 2.97 3.22 1ibiA12 CYS 144 HB3 0.18 -0.13 0.32 -0.04 2.97 3.30 1ibiA12 PHE 145 H -0.07 0.55 -0.55 -0.55 8.34 7.72 1ibiA12 PHE 145 HA -1.06 0.07 0.58 -0.75 4.62 3.45 1ibiA12 PHE 145 HB2 -0.26 0.15 0.00 -0.04 3.15 3.00 1ibiA12 PHE 145 HB3 -0.50 -0.08 -0.06 -0.04 3.06 2.37 1ibiA12 PHE 145 HD2 -0.65 0.10 -0.22 -0.04 7.28 6.48 1ibiA12 PHE 145 HE2 0.01 0.01 -0.25 -0.04 7.38 7.11 1ibiA12 PHE 145 HZ 0.02 -0.01 -0.26 -0.04 7.32 7.03 1ibiA12 ARG 146 H -0.51 0.35 0.03 -0.55 8.46 7.79 1ibiA12 ARG 146 HA -0.10 0.15 0.47 -0.75 4.34 4.11 1ibiA12 ARG 146 HB2 0.03 -0.06 -0.07 -0.04 1.90 1.77 1ibiA12 ARG 146 HB3 0.10 -0.05 -0.04 -0.04 1.80 1.77 1ibiA12 ARG 146 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.37 1ibiA12 ARG 146 HG3 0.03 0.11 -0.19 -0.04 1.67 1.58 1ibiA12 ARG 146 HD2 0.12 -0.03 -0.20 -0.04 3.22 3.06 1ibiA12 ARG 146 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.17 1ibiA12 CYS 147 H -0.06 0.42 0.07 -0.55 8.50 8.39 1ibiA12 CYS 147 HA -0.09 0.13 0.29 -0.75 4.58 4.15 1ibiA12 CYS 147 HB2 0.05 -0.21 0.16 -0.04 2.97 2.92 1ibiA12 CYS 147 HB3 -0.03 0.23 0.12 -0.04 2.97 3.24 1ibiA12 ALA 148 H 0.06 0.56 0.25 -0.55 8.40 8.72 1ibiA12 ALA 148 HA 0.14 0.15 0.35 -0.75 4.34 4.23 1ibiA12 ALA 148 HB3 0.15 0.01 0.16 -0.04 1.41 1.69 1ibiA12 LYS 149 H 0.18 -0.20 -0.43 -0.55 8.42 7.42 1ibiA12 LYS 149 HA 0.12 0.29 0.81 -0.75 4.32 4.78 1ibiA12 LYS 149 HB2 0.15 -0.26 0.14 -0.04 1.87 1.87 1ibiA12 LYS 149 HB3 0.06 0.08 -0.00 -0.04 1.79 1.89 1ibiA12 LYS 149 HG2 0.02 0.10 -0.03 -0.04 1.46 1.51 1ibiA12 LYS 149 HG3 0.19 -0.01 -0.15 -0.04 1.46 1.45 1ibiA12 LYS 149 HD2 0.04 -0.15 -0.14 -0.04 1.69 1.41 1ibiA12 LYS 149 HD3 -0.04 0.11 -0.10 -0.04 1.68 1.61 1ibiA12 LYS 149 HE2 -0.95 0.00 -0.07 -0.04 2.99 1.94 1ibiA12 LYS 149 HE3 -0.27 0.04 -0.05 -0.04 2.99 2.68 1ibiA12 CYS 150 H 0.08 -0.07 0.11 -0.55 8.50 8.07 1ibiA12 CYS 150 HA 0.04 0.27 0.38 -0.75 4.58 4.51 1ibiA12 CYS 150 HB2 0.03 0.12 0.12 -0.04 2.97 3.19 1ibiA12 CYS 150 HB3 0.03 0.01 0.05 -0.04 2.97 3.02 1ibiA12 GLY 151 H 0.06 0.02 -0.24 -0.55 8.43 7.72 1ibiA12 GLY 151 HA2 0.04 0.20 0.20 -0.51 4.01 3.94 1ibiA12 GLY 151 HA3 0.04 0.15 0.35 -0.51 4.01 4.03 1ibiA12 LYS 152 H 0.02 -0.13 -0.20 -0.55 8.42 7.56 1ibiA12 LYS 152 HA 0.01 0.14 0.53 -0.75 4.32 4.24 1ibiA12 LYS 152 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1ibiA12 LYS 152 HB3 0.00 -0.18 0.12 -0.04 1.79 1.69 1ibiA12 LYS 152 HG2 -0.01 0.18 -0.24 -0.04 1.46 1.35 1ibiA12 LYS 152 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 1ibiA12 LYS 152 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1ibiA12 LYS 152 HD3 -0.00 -0.15 0.01 -0.04 1.68 1.49 1ibiA12 LYS 152 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1ibiA12 LYS 152 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 1ibiA12 SER 153 H -0.00 0.16 0.23 -0.55 8.46 8.30 1ibiA12 SER 153 HA -0.03 0.08 0.48 -0.75 4.49 4.27 1ibiA12 SER 153 HB2 -0.00 0.11 -0.03 -0.04 3.95 3.99 1ibiA12 SER 153 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 1ibiA12 LEU 154 H -0.01 0.32 0.07 -0.55 8.37 8.20 1ibiA12 LEU 154 HA -0.00 0.06 0.84 -0.75 4.35 4.49 1ibiA12 LEU 154 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58 1ibiA12 LEU 154 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 1ibiA12 LEU 154 HG -0.07 0.17 -0.11 -0.04 1.64 1.60 1ibiA12 LEU 154 HD13 -0.15 -0.05 -0.08 -0.04 0.93 0.61 1ibiA12 LEU 154 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1ibiA12 GLU 155 H 0.02 0.02 0.19 -0.55 8.60 8.28 1ibiA12 GLU 155 HA 0.09 0.20 0.94 -0.75 4.29 4.78 1ibiA12 GLU 155 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1ibiA12 GLU 155 HB3 0.02 -0.09 0.18 -0.04 1.99 2.06 1ibiA12 GLU 155 HG2 0.04 0.00 -0.16 -0.04 2.34 2.19 1ibiA12 GLU 155 HG3 0.04 -0.00 0.05 -0.04 2.34 2.38 1ibiA12 SER 156 H 0.01 -0.03 0.17 -0.55 8.46 8.06 1ibiA12 SER 156 HA 0.02 0.16 0.56 -0.75 4.49 4.47 1ibiA12 SER 156 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 1ibiA12 SER 156 HB3 -0.03 0.04 -0.01 -0.04 3.93 3.89 1ibiA12 THR 157 H -0.08 0.19 0.05 -0.55 8.28 7.89 1ibiA12 THR 157 HA -0.40 0.12 0.64 -0.75 4.39 4.00 1ibiA12 THR 157 HB -0.16 0.00 0.21 -0.04 4.32 4.33 1ibiA12 THR 157 HG23 -0.34 0.01 -0.05 -0.04 1.22 0.80 1ibiA12 THR 158 H -0.16 0.35 -0.27 -0.55 8.28 7.66 1ibiA12 THR 158 HA -0.09 0.18 0.67 -0.75 4.39 4.39 1ibiA12 THR 158 HB -0.06 -0.04 0.11 -0.04 4.32 4.29 1ibiA12 THR 158 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.12 1ibiA12 LEU 159 H -0.12 0.42 0.03 -0.55 8.37 8.16 1ibiA12 LEU 159 HA -0.07 0.01 0.49 -0.75 4.35 4.03 1ibiA12 LEU 159 HB2 -0.10 0.04 0.26 -0.04 1.64 1.80 1ibiA12 LEU 159 HB3 -0.12 0.03 -0.04 -0.04 1.64 1.47 1ibiA12 LEU 159 HG -0.20 0.09 -0.38 -0.04 1.64 1.12 1ibiA12 LEU 159 HD13 -0.23 0.02 -0.16 -0.04 0.93 0.52 1ibiA12 LEU 159 HD23 -0.36 -0.01 -0.22 -0.04 0.89 0.26 1ibiA12 THR 160 H -0.09 0.23 0.19 -0.55 8.28 8.06 1ibiA12 THR 160 HA -0.10 0.17 0.84 -0.75 4.39 4.55 1ibiA12 THR 160 HB -0.09 -0.02 -0.02 -0.04 4.32 4.15 1ibiA12 THR 160 HG23 -0.28 -0.02 -0.11 -0.04 1.22 0.77 1ibiA12 GLU 161 H -0.11 0.30 0.17 -0.55 8.60 8.41 1ibiA12 GLU 161 HA -0.14 0.10 0.83 -0.75 4.29 4.32 1ibiA12 GLU 161 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.06 1ibiA12 GLU 161 HB3 -0.05 0.04 -0.04 -0.04 1.99 1.90 1ibiA12 GLU 161 HG2 -0.05 0.22 -0.17 -0.04 2.34 2.29 1ibiA12 GLU 161 HG3 -0.10 -0.11 -0.32 -0.04 2.34 1.77 1ibiA12 LYS 162 H -0.10 0.65 0.21 -0.55 8.42 8.62 1ibiA12 LYS 162 HA 0.00 0.05 0.55 -0.75 4.32 4.17 1ibiA12 LYS 162 HB2 -0.09 0.05 -0.08 -0.04 1.87 1.71 1ibiA12 LYS 162 HB3 0.10 -0.04 -0.00 -0.04 1.79 1.81 1ibiA12 LYS 162 HG2 0.09 -0.04 0.04 -0.04 1.46 1.51 1ibiA12 LYS 162 HG3 0.15 0.02 -0.01 -0.04 1.46 1.58 1ibiA12 LYS 162 HD2 0.30 -0.01 -0.08 -0.04 1.69 1.86 1ibiA12 LYS 162 HD3 0.26 -0.00 -0.29 -0.04 1.68 1.61 1ibiA12 LYS 162 HE2 0.11 -0.02 -0.05 -0.04 2.99 2.99 1ibiA12 LYS 162 HE3 0.15 0.02 -0.03 -0.04 2.99 3.08 1ibiA12 GLU 163 H 0.04 0.09 -0.05 -0.55 8.60 8.14 1ibiA12 GLU 163 HA 0.04 -0.00 0.41 -0.75 4.29 3.98 1ibiA12 GLU 163 HB2 0.14 0.17 0.19 -0.04 2.09 2.55 1ibiA12 GLU 163 HB3 0.06 -0.01 0.14 -0.04 1.99 2.14 1ibiA12 GLU 163 HG2 0.07 0.00 0.04 -0.04 2.34 2.41 1ibiA12 GLU 163 HG3 0.13 -0.04 -0.16 -0.04 2.34 2.22 1ibiA12 GLY 164 H 0.01 0.12 0.02 -0.55 8.43 8.04 1ibiA12 GLY 164 HA2 0.00 0.01 0.25 -0.51 4.01 3.77 1ibiA12 GLY 164 HA3 0.00 0.08 0.18 -0.51 4.01 3.76 1ibiA12 GLU 165 H -0.07 0.80 -0.18 -0.55 8.60 8.60 1ibiA12 GLU 165 HA 0.03 0.02 0.48 -0.75 4.29 4.07 1ibiA12 GLU 165 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 1ibiA12 GLU 165 HB3 -0.09 0.04 0.06 -0.04 1.99 1.95 1ibiA12 GLU 165 HG2 -0.25 0.09 0.01 -0.04 2.34 2.15 1ibiA12 GLU 165 HG3 0.04 -0.04 0.14 -0.04 2.34 2.44 1ibiA12 ILE 166 H -0.02 0.14 0.17 -0.55 8.25 7.99 1ibiA12 ILE 166 HA -0.31 0.24 0.87 -0.75 4.18 4.23 1ibiA12 ILE 166 HB -0.22 0.07 -0.00 -0.04 1.89 1.70 1ibiA12 ILE 166 HG12 0.17 -0.04 0.06 -0.04 1.49 1.65 1ibiA12 ILE 166 HG13 -0.17 -0.11 -0.11 -0.04 1.21 0.77 1ibiA12 ILE 166 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1ibiA12 ILE 166 HD13 -0.83 0.03 -0.26 -0.04 0.88 -0.23 1ibiA12 TYR 167 H -0.18 0.67 0.30 -0.55 8.29 8.53 1ibiA12 TYR 167 HA 0.01 -0.17 0.75 -0.75 4.56 4.40 1ibiA12 TYR 167 HB2 -0.16 0.07 -0.02 -0.04 3.06 2.91 1ibiA12 TYR 167 HB3 0.14 -0.06 0.03 -0.04 2.98 3.05 1ibiA12 TYR 167 HD2 -0.10 -0.12 -0.04 -0.04 7.15 6.85 1ibiA12 TYR 167 HE2 0.06 0.05 -0.09 -0.04 6.85 6.84 1ibiA12 CYS 168 H 0.12 -0.04 0.19 -0.55 8.50 8.22 1ibiA12 CYS 168 HA -0.02 0.25 0.77 -0.75 4.58 4.83 1ibiA12 CYS 168 HB2 -0.02 0.07 0.24 -0.04 2.97 3.22 1ibiA12 CYS 168 HB3 -0.02 0.12 0.11 -0.04 2.97 3.14 1ibiA12 LYS 169 H 0.01 0.26 0.24 -0.55 8.42 8.37 1ibiA12 LYS 169 HA 0.06 0.15 0.27 -0.75 4.32 4.05 1ibiA12 LYS 169 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 1ibiA12 LYS 169 HB3 0.02 0.09 0.04 -0.04 1.79 1.89 1ibiA12 LYS 169 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.40 1ibiA12 LYS 169 HG3 -0.02 -0.01 0.20 -0.04 1.46 1.59 1ibiA12 LYS 169 HD2 -0.03 0.10 -0.13 -0.04 1.69 1.59 1ibiA12 LYS 169 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1ibiA12 LYS 169 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1ibiA12 LYS 169 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1ibiA12 GLY 170 H 0.03 0.05 -0.02 -0.55 8.43 7.95 1ibiA12 GLY 170 HA2 0.02 0.19 0.39 -0.51 4.01 4.10 1ibiA12 GLY 170 HA3 0.02 0.07 0.30 -0.51 4.01 3.89 1ibiA12 CYS 171 H 0.06 0.01 -0.17 -0.55 8.50 7.85 1ibiA12 CYS 171 HA 0.02 0.21 0.51 -0.75 4.58 4.56 1ibiA12 CYS 171 HB2 0.04 0.10 0.06 -0.04 2.97 3.13 1ibiA12 CYS 171 HB3 0.04 0.04 0.07 -0.04 2.97 3.08 1ibiA12 TYR 172 H 0.16 0.26 -0.25 -0.55 8.29 7.91 1ibiA12 TYR 172 HA -0.07 0.10 0.60 -0.75 4.56 4.43 1ibiA12 TYR 172 HB2 0.06 -0.05 -0.02 -0.04 3.06 3.00 1ibiA12 TYR 172 HB3 0.02 0.05 -0.05 -0.04 2.98 2.96 1ibiA12 TYR 172 HD2 -0.15 -0.03 -0.09 -0.04 7.15 6.84 1ibiA12 TYR 172 HE2 -0.14 -0.00 -0.05 -0.04 6.85 6.63 1ibiA12 ALA 173 H 0.05 0.10 -0.39 -0.55 8.40 7.61 1ibiA12 ALA 173 HA -0.02 0.11 0.49 -0.75 4.34 4.17 1ibiA12 ALA 173 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1ibiA12 LYS 174 H -0.04 0.03 -0.42 -0.55 8.42 7.44 1ibiA12 LYS 174 HA -0.05 0.08 0.49 -0.75 4.32 4.08 1ibiA12 LYS 174 HB2 -0.05 0.10 0.07 -0.04 1.87 1.96 1ibiA12 LYS 174 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 1ibiA12 LYS 174 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1ibiA12 LYS 174 HG3 -0.02 0.17 0.12 -0.04 1.46 1.69 1ibiA12 LYS 174 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 1ibiA12 LYS 174 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1ibiA12 LYS 174 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ibiA12 LYS 174 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1ibiA12 ASN 175 H -0.18 0.10 -0.40 -0.55 8.53 7.51 1ibiA12 ASN 175 HA -0.17 0.08 0.21 -0.75 4.76 4.12 1ibiA12 ASN 175 HB2 -0.25 0.01 0.08 -0.04 2.88 2.68 1ibiA12 ASN 175 HB3 -0.66 0.07 0.10 -0.04 2.79 2.26 1ibiA12 ASN 175 HD21 -0.81 0.01 0.01 -0.04 7.03 6.20 1ibiA12 ASN 175 HD22 -0.23 -0.02 -0.01 -0.04 7.74 7.44