============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 6.625 4.726 3.636 -99.200 -91.000 PHE 12 1.000 10.628 -0.249 10.511 -99.200 -91.000 HIS 21 0.900 11.436 -5.370 9.673 -99.200 -91.000 HIS 26 0.900 10.779 -10.282 8.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA10 LYS 130 H -0.04 0.12 0.08 -0.55 8.42 8.02 1paaA10 LYS 130 HA -0.08 -0.05 0.11 -0.75 4.32 3.55 1paaA10 LYS 130 HB2 -0.04 -0.00 0.05 -0.04 1.87 1.84 1paaA10 LYS 130 HB3 -0.05 -0.00 0.01 -0.04 1.79 1.71 1paaA10 LYS 130 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.42 1paaA10 LYS 130 HG3 -0.09 -0.02 0.13 -0.04 1.46 1.44 1paaA10 LYS 130 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1paaA10 LYS 130 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1paaA10 LYS 130 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 1paaA10 LYS 130 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1paaA10 ALA 131 H -0.07 0.27 0.08 -0.55 8.40 8.13 1paaA10 ALA 131 HA -0.24 0.15 0.84 -0.75 4.34 4.33 1paaA10 ALA 131 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 1paaA10 TYR 132 H -0.50 0.16 0.05 -0.55 8.29 7.44 1paaA10 TYR 132 HA 0.05 -0.02 0.29 -0.75 4.56 4.12 1paaA10 TYR 132 HB2 0.07 0.38 0.19 -0.04 3.06 3.66 1paaA10 TYR 132 HB3 0.11 -0.07 -0.01 -0.04 2.98 2.96 1paaA10 TYR 132 HD2 0.04 0.05 -0.02 -0.04 7.15 7.17 1paaA10 TYR 132 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1paaA10 ALA 133 H 0.07 0.16 0.30 -0.55 8.40 8.39 1paaA10 ALA 133 HA 0.04 0.10 1.10 -0.75 4.34 4.82 1paaA10 ALA 133 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 1paaA10 CYS 134 H 0.03 0.70 0.16 -0.55 8.50 8.84 1paaA10 CYS 134 HA 0.12 0.04 0.51 -0.75 4.58 4.50 1paaA10 CYS 134 HB2 0.08 0.08 0.09 -0.04 2.97 3.18 1paaA10 CYS 134 HB3 0.09 -0.15 0.17 -0.04 2.97 3.04 1paaA10 GLY 135 H 0.05 0.20 0.26 -0.55 8.43 8.39 1paaA10 GLY 135 HA2 0.02 0.16 0.41 -0.51 4.01 4.09 1paaA10 GLY 135 HA3 0.02 0.05 0.37 -0.51 4.01 3.93 1paaA10 LEU 136 H 0.07 -0.16 -0.67 -0.55 8.37 7.06 1paaA10 LEU 136 HA -0.04 0.26 0.79 -0.75 4.35 4.61 1paaA10 LEU 136 HB2 -0.15 -0.14 0.10 -0.04 1.64 1.41 1paaA10 LEU 136 HB3 -0.47 0.09 0.00 -0.04 1.64 1.22 1paaA10 LEU 136 HG -0.10 0.01 -0.16 -0.04 1.64 1.34 1paaA10 LEU 136 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.78 1paaA10 LEU 136 HD23 -0.26 -0.01 0.01 -0.04 0.89 0.59 1paaA10 CYS 137 H 0.28 -0.03 0.07 -0.55 8.50 8.27 1paaA10 CYS 137 HA 0.15 0.26 0.71 -0.75 4.58 4.95 1paaA10 CYS 137 HB2 0.16 0.05 0.12 -0.04 2.97 3.26 1paaA10 CYS 137 HB3 0.35 0.05 0.06 -0.04 2.97 3.39 1paaA10 ASN 138 H 0.08 0.18 -0.08 -0.55 8.53 8.16 1paaA10 ASN 138 HA 0.01 0.11 0.30 -0.75 4.76 4.43 1paaA10 ASN 138 HB2 -0.00 0.09 0.34 -0.04 2.88 3.27 1paaA10 ASN 138 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.74 1paaA10 ASN 138 HD21 0.02 0.06 -0.28 -0.04 7.03 6.79 1paaA10 ASN 138 HD22 0.02 -0.01 -0.30 -0.04 7.74 7.41 1paaA10 ARG 139 H -0.01 -0.09 -0.60 -0.55 8.46 7.20 1paaA10 ARG 139 HA -0.18 0.10 0.29 -0.75 4.34 3.80 1paaA10 ARG 139 HB2 -0.29 -0.12 0.03 -0.04 1.90 1.47 1paaA10 ARG 139 HB3 -0.63 0.02 -0.02 -0.04 1.80 1.13 1paaA10 ARG 139 HG2 -0.09 0.09 -0.00 -0.04 1.67 1.63 1paaA10 ARG 139 HG3 0.02 -0.02 0.01 -0.04 1.67 1.63 1paaA10 ARG 139 HD2 -0.28 -0.00 0.01 -0.04 3.22 2.90 1paaA10 ARG 139 HD3 -0.07 0.04 0.01 -0.04 3.22 3.17 1paaA10 ALA 140 H -0.45 0.23 0.21 -0.55 8.40 7.85 1paaA10 ALA 140 HA -0.11 0.07 0.98 -0.75 4.34 4.53 1paaA10 ALA 140 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.32 1paaA10 PHE 141 H 0.21 0.43 0.21 -0.55 8.34 8.63 1paaA10 PHE 141 HA -0.01 0.21 0.97 -0.75 4.62 5.04 1paaA10 PHE 141 HB2 -0.04 0.18 0.01 -0.04 3.15 3.26 1paaA10 PHE 141 HB3 -0.05 -0.17 0.11 -0.04 3.06 2.91 1paaA10 PHE 141 HD2 -0.04 0.00 -0.13 -0.04 7.28 7.07 1paaA10 PHE 141 HE2 -0.26 -0.00 -0.11 -0.04 7.38 6.96 1paaA10 PHE 141 HZ -0.21 0.00 -0.07 -0.04 7.32 7.00 1paaA10 THR 142 H 0.12 0.11 0.18 -0.55 8.28 8.15 1paaA10 THR 142 HA 0.10 0.18 0.58 -0.75 4.39 4.49 1paaA10 THR 142 HB 0.04 -0.00 0.16 -0.04 4.32 4.48 1paaA10 THR 142 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1paaA10 ARG 143 H -0.03 0.00 -0.04 -0.55 8.46 7.85 1paaA10 ARG 143 HA -0.44 0.34 1.00 -0.75 4.34 4.49 1paaA10 ARG 143 HB2 -0.14 -0.18 -0.01 -0.04 1.90 1.52 1paaA10 ARG 143 HB3 -0.17 0.00 0.14 -0.04 1.80 1.73 1paaA10 ARG 143 HG2 -0.07 0.10 -0.03 -0.04 1.67 1.63 1paaA10 ARG 143 HG3 -0.07 -0.03 -0.36 -0.04 1.67 1.17 1paaA10 ARG 143 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1paaA10 ARG 143 HD3 -0.06 -0.10 0.01 -0.04 3.22 3.04 1paaA10 ARG 144 H -0.42 0.22 0.17 -0.55 8.46 7.87 1paaA10 ARG 144 HA -0.16 0.19 0.56 -0.75 4.34 4.17 1paaA10 ARG 144 HB2 -0.14 0.08 0.14 -0.04 1.90 1.93 1paaA10 ARG 144 HB3 -0.05 0.03 0.03 -0.04 1.80 1.77 1paaA10 ARG 144 HG2 0.37 0.02 0.03 -0.04 1.67 2.04 1paaA10 ARG 144 HG3 0.20 0.09 -0.00 -0.04 1.67 1.91 1paaA10 ARG 144 HD2 0.04 0.02 -0.14 -0.04 3.22 3.09 1paaA10 ARG 144 HD3 0.06 -0.17 0.02 -0.04 3.22 3.09 1paaA10 ASP 145 H -0.14 0.14 0.05 -0.55 8.40 7.91 1paaA10 ASP 145 HA -0.07 0.11 0.35 -0.75 4.63 4.27 1paaA10 ASP 145 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 1paaA10 ASP 145 HB3 -0.08 0.04 0.13 -0.04 2.70 2.76 1paaA10 LEU 146 H -0.20 0.04 -0.51 -0.55 8.37 7.16 1paaA10 LEU 146 HA -0.35 0.10 0.30 -0.75 4.35 3.64 1paaA10 LEU 146 HB2 -0.24 -0.01 -0.02 -0.04 1.64 1.33 1paaA10 LEU 146 HB3 -1.15 0.07 -0.07 -0.04 1.64 0.44 1paaA10 LEU 146 HG -0.17 0.08 -0.00 -0.04 1.64 1.51 1paaA10 LEU 146 HD13 -0.09 0.00 -0.06 -0.04 0.93 0.74 1paaA10 LEU 146 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1paaA10 LEU 147 H -0.21 0.22 -0.47 -0.55 8.37 7.37 1paaA10 LEU 147 HA -0.13 0.04 0.44 -0.75 4.35 3.95 1paaA10 LEU 147 HB2 0.24 -0.02 -0.01 -0.04 1.64 1.80 1paaA10 LEU 147 HB3 0.07 0.10 0.21 -0.04 1.64 1.97 1paaA10 LEU 147 HG 0.11 0.04 -0.31 -0.04 1.64 1.43 1paaA10 LEU 147 HD13 0.20 0.00 -0.03 -0.04 0.93 1.06 1paaA10 LEU 147 HD23 0.21 -0.00 -0.06 -0.04 0.89 1.00 1paaA10 ILE 148 H -0.06 0.52 -0.05 -0.55 8.25 8.11 1paaA10 ILE 148 HA 0.03 0.07 0.44 -0.75 4.18 3.98 1paaA10 ILE 148 HB -0.03 -0.02 0.21 -0.04 1.89 2.00 1paaA10 ILE 148 HG12 0.03 0.00 -0.05 -0.04 1.49 1.43 1paaA10 ILE 148 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.11 1paaA10 ILE 148 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1paaA10 ILE 148 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1paaA10 ARG 149 H -0.07 0.54 0.12 -0.55 8.46 8.49 1paaA10 ARG 149 HA -0.04 0.04 0.22 -0.75 4.34 3.81 1paaA10 ARG 149 HB2 -0.09 0.10 0.07 -0.04 1.90 1.94 1paaA10 ARG 149 HB3 -0.09 0.03 -0.14 -0.04 1.80 1.56 1paaA10 ARG 149 HG2 -0.05 0.00 -0.04 -0.04 1.67 1.55 1paaA10 ARG 149 HG3 -0.04 0.03 -0.00 -0.04 1.67 1.62 1paaA10 ARG 149 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 1paaA10 ARG 149 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.09 1paaA10 HIS 150 H -0.04 0.19 -1.08 -0.55 8.41 6.94 1paaA10 HIS 150 HA -0.07 -0.02 0.43 -0.75 4.63 4.22 1paaA10 HIS 150 HB2 -0.24 0.06 0.11 -0.04 3.26 3.15 1paaA10 HIS 150 HB3 -0.12 0.16 0.17 -0.04 3.20 3.37 1paaA10 HIS 150 HD2 0.24 0.08 -0.04 -0.04 6.97 7.20 1paaA10 HIS 150 HE1 0.04 0.04 0.01 -0.04 7.75 7.80 1paaA10 ALA 151 H 0.12 0.60 0.09 -0.55 8.40 8.66 1paaA10 ALA 151 HA 0.14 -0.07 0.41 -0.75 4.34 4.07 1paaA10 ALA 151 HB3 0.11 0.01 0.13 -0.04 1.41 1.62 1paaA10 GLN 152 H -0.02 0.37 -0.60 -0.55 8.47 7.67 1paaA10 GLN 152 HA -0.01 0.18 0.57 -0.75 4.36 4.35 1paaA10 GLN 152 HB2 -0.02 -0.03 -0.10 -0.04 2.15 1.96 1paaA10 GLN 152 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1paaA10 GLN 152 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.33 1paaA10 GLN 152 HG3 0.01 -0.01 -0.25 -0.04 2.39 2.10 1paaA10 GLN 152 HE21 0.00 0.00 -0.08 -0.04 6.97 6.86 1paaA10 GLN 152 HE22 0.00 0.00 -0.07 -0.04 7.69 7.59 1paaA10 LYS 153 H -0.12 0.25 -0.69 -0.55 8.42 7.30 1paaA10 LYS 153 HA -0.06 0.13 0.71 -0.75 4.32 4.34 1paaA10 LYS 153 HB2 -0.05 0.06 -0.05 -0.04 1.87 1.78 1paaA10 LYS 153 HB3 -0.09 -0.17 0.21 -0.04 1.79 1.70 1paaA10 LYS 153 HG2 -0.06 0.00 -0.17 -0.04 1.46 1.19 1paaA10 LYS 153 HG3 -0.04 -0.00 -0.01 -0.04 1.46 1.36 1paaA10 LYS 153 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1paaA10 LYS 153 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 1paaA10 LYS 153 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 1paaA10 LYS 153 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1paaA10 ILE 154 H -0.34 0.29 0.26 -0.55 8.25 7.91 1paaA10 ILE 154 HA -0.21 0.06 0.46 -0.75 4.18 3.73 1paaA10 ILE 154 HB -1.11 0.03 0.18 -0.04 1.89 0.95 1paaA10 ILE 154 HG12 -0.11 0.02 0.06 -0.04 1.49 1.42 1paaA10 ILE 154 HG13 -0.16 -0.02 0.01 -0.04 1.21 1.00 1paaA10 ILE 154 HG23 -1.25 0.02 -0.17 -0.04 0.93 -0.51 1paaA10 ILE 154 HD13 -0.02 -0.03 0.03 -0.04 0.88 0.82 1paaA10 HIS 155 H -0.45 0.20 -0.09 -0.55 8.41 7.53 1paaA10 HIS 155 HA -0.05 0.16 0.73 -0.75 4.63 4.71 1paaA10 HIS 155 HB2 -0.06 0.11 0.22 -0.04 3.26 3.50 1paaA10 HIS 155 HB3 -0.03 -0.01 0.16 -0.04 3.20 3.28 1paaA10 HIS 155 HD2 -0.10 -0.02 -0.01 -0.04 6.97 6.80 1paaA10 HIS 155 HE1 0.07 0.04 -0.14 -0.04 7.75 7.68 1paaA10 SER 156 H -0.07 0.57 -1.03 -0.55 8.46 7.38 1paaA10 SER 156 HA -0.00 0.00 0.12 -0.75 4.49 3.86 1paaA10 SER 156 HB2 0.01 0.49 -0.32 -0.04 3.95 4.09 1paaA10 SER 156 HB3 -0.02 -0.01 -0.07 -0.04 3.93 3.79 1paaA10 GLY 157 H -0.02 0.08 -0.03 -0.55 8.43 7.92 1paaA10 GLY 157 HA2 -0.02 0.08 0.51 -0.51 4.01 4.07 1paaA10 GLY 157 HA3 -0.03 0.16 0.92 -0.51 4.01 4.55 1paaA10 ASN 158 H -0.02 0.33 -0.17 -0.55 8.53 8.13 1paaA10 ASN 158 HA -0.01 0.04 0.39 -0.75 4.76 4.43 1paaA10 ASN 158 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 1paaA10 ASN 158 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 1paaA10 ASN 158 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1paaA10 ASN 158 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 1paaA10 LEU 159 H -0.01 0.53 0.35 -0.55 8.37 8.70 1paaA10 LEU 159 HA -0.00 0.04 0.07 -0.75 4.35 3.70 1paaA10 LEU 159 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.68 1paaA10 LEU 159 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1paaA10 LEU 159 HG -0.01 -0.05 0.06 -0.04 1.64 1.60 1paaA10 LEU 159 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.88 1paaA10 LEU 159 HD23 -0.01 -0.02 0.13 -0.04 0.89 0.95