============================================================================= 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 6.705 4.692 3.690 -99.200 -91.000 PHE 12 1.000 10.563 -0.333 10.498 -99.200 -91.000 HIS 21 0.900 11.549 -5.425 9.698 -99.200 -91.000 HIS 26 0.900 10.569 -10.193 8.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA8 LYS 130 H -0.08 0.03 0.08 -0.55 8.42 7.90 1paaA8 LYS 130 HA -0.05 0.00 0.15 -0.75 4.32 3.66 1paaA8 LYS 130 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 1paaA8 LYS 130 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.64 1paaA8 LYS 130 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1paaA8 LYS 130 HG3 -0.07 -0.03 0.10 -0.04 1.46 1.41 1paaA8 LYS 130 HD2 -0.03 0.09 -0.00 -0.04 1.69 1.71 1paaA8 LYS 130 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 1paaA8 LYS 130 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1paaA8 LYS 130 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1paaA8 ALA 131 H -0.09 0.08 0.06 -0.55 8.40 7.91 1paaA8 ALA 131 HA -0.33 0.02 0.32 -0.75 4.34 3.60 1paaA8 ALA 131 HB3 -0.05 0.02 0.02 -0.04 1.41 1.37 1paaA8 TYR 132 H -0.28 0.12 0.09 -0.55 8.29 7.68 1paaA8 TYR 132 HA 0.06 0.08 0.43 -0.75 4.56 4.37 1paaA8 TYR 132 HB2 0.08 0.37 0.23 -0.04 3.06 3.70 1paaA8 TYR 132 HB3 0.12 -0.08 0.02 -0.04 2.98 2.99 1paaA8 TYR 132 HD2 0.04 0.06 -0.01 -0.04 7.15 7.20 1paaA8 TYR 132 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1paaA8 ALA 133 H 0.07 0.43 0.23 -0.55 8.40 8.59 1paaA8 ALA 133 HA 0.03 0.16 1.03 -0.75 4.34 4.81 1paaA8 ALA 133 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 1paaA8 CYS 134 H 0.07 0.51 0.13 -0.55 8.50 8.67 1paaA8 CYS 134 HA 0.14 0.03 0.46 -0.75 4.58 4.45 1paaA8 CYS 134 HB2 0.22 0.08 0.13 -0.04 2.97 3.36 1paaA8 CYS 134 HB3 0.14 -0.17 0.20 -0.04 2.97 3.10 1paaA8 GLY 135 H 0.05 0.19 0.28 -0.55 8.43 8.41 1paaA8 GLY 135 HA2 0.02 0.15 0.39 -0.51 4.01 4.06 1paaA8 GLY 135 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1paaA8 LEU 136 H 0.06 -0.14 -0.65 -0.55 8.37 7.09 1paaA8 LEU 136 HA -0.05 0.24 0.75 -0.75 4.35 4.54 1paaA8 LEU 136 HB2 -0.22 -0.13 0.13 -0.04 1.64 1.37 1paaA8 LEU 136 HB3 -0.55 0.08 0.01 -0.04 1.64 1.14 1paaA8 LEU 136 HG -0.12 0.01 -0.13 -0.04 1.64 1.36 1paaA8 LEU 136 HD13 -0.27 0.04 0.04 -0.04 0.93 0.70 1paaA8 LEU 136 HD23 -0.22 -0.00 0.01 -0.04 0.89 0.63 1paaA8 CYS 137 H 0.27 -0.02 0.07 -0.55 8.50 8.28 1paaA8 CYS 137 HA 0.15 0.25 0.70 -0.75 4.58 4.92 1paaA8 CYS 137 HB2 0.15 0.05 0.13 -0.04 2.97 3.26 1paaA8 CYS 137 HB3 0.37 0.05 0.08 -0.04 2.97 3.43 1paaA8 ASN 138 H 0.07 0.23 -0.12 -0.55 8.53 8.16 1paaA8 ASN 138 HA 0.01 0.09 0.24 -0.75 4.76 4.35 1paaA8 ASN 138 HB2 -0.01 0.11 0.29 -0.04 2.88 3.23 1paaA8 ASN 138 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.73 1paaA8 ASN 138 HD21 0.01 0.10 -0.26 -0.04 7.03 6.84 1paaA8 ASN 138 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.54 1paaA8 ARG 139 H -0.03 -0.14 -0.56 -0.55 8.46 7.18 1paaA8 ARG 139 HA -0.21 0.11 0.31 -0.75 4.34 3.80 1paaA8 ARG 139 HB2 -0.33 -0.11 0.04 -0.04 1.90 1.45 1paaA8 ARG 139 HB3 -0.77 0.01 -0.05 -0.04 1.80 0.95 1paaA8 ARG 139 HG2 -0.11 0.11 -0.05 -0.04 1.67 1.58 1paaA8 ARG 139 HG3 -0.08 -0.02 0.00 -0.04 1.67 1.53 1paaA8 ARG 139 HD2 -0.10 0.04 -0.00 -0.04 3.22 3.12 1paaA8 ARG 139 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1paaA8 ALA 140 H -0.42 0.22 0.17 -0.55 8.40 7.82 1paaA8 ALA 140 HA -0.11 0.14 1.06 -0.75 4.34 4.68 1paaA8 ALA 140 HB3 -0.07 0.03 -0.00 -0.04 1.41 1.33 1paaA8 PHE 141 H 0.19 0.32 0.18 -0.55 8.34 8.47 1paaA8 PHE 141 HA -0.01 0.20 0.95 -0.75 4.62 5.00 1paaA8 PHE 141 HB2 -0.04 0.17 0.03 -0.04 3.15 3.28 1paaA8 PHE 141 HB3 -0.05 -0.18 0.12 -0.04 3.06 2.90 1paaA8 PHE 141 HD2 -0.03 -0.00 -0.11 -0.04 7.28 7.09 1paaA8 PHE 141 HE2 -0.25 0.00 -0.08 -0.04 7.38 7.01 1paaA8 PHE 141 HZ -0.35 0.02 -0.05 -0.04 7.32 6.89 1paaA8 THR 142 H 0.12 0.11 0.19 -0.55 8.28 8.15 1paaA8 THR 142 HA 0.10 0.16 0.58 -0.75 4.39 4.48 1paaA8 THR 142 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 1paaA8 THR 142 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1paaA8 ARG 143 H -0.04 0.00 -0.01 -0.55 8.46 7.86 1paaA8 ARG 143 HA -0.46 0.34 1.00 -0.75 4.34 4.46 1paaA8 ARG 143 HB2 -0.15 -0.18 -0.01 -0.04 1.90 1.52 1paaA8 ARG 143 HB3 -0.17 0.01 0.14 -0.04 1.80 1.74 1paaA8 ARG 143 HG2 -0.07 0.10 -0.03 -0.04 1.67 1.63 1paaA8 ARG 143 HG3 -0.07 -0.04 -0.31 -0.04 1.67 1.20 1paaA8 ARG 143 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1paaA8 ARG 143 HD3 -0.06 -0.09 0.02 -0.04 3.22 3.04 1paaA8 ARG 144 H -0.44 0.21 0.18 -0.55 8.46 7.86 1paaA8 ARG 144 HA -0.17 0.21 0.56 -0.75 4.34 4.18 1paaA8 ARG 144 HB2 -0.10 0.08 0.14 -0.04 1.90 1.98 1paaA8 ARG 144 HB3 -0.04 0.01 0.06 -0.04 1.80 1.79 1paaA8 ARG 144 HG2 0.12 -0.07 0.05 -0.04 1.67 1.73 1paaA8 ARG 144 HG3 0.38 0.09 0.02 -0.04 1.67 2.12 1paaA8 ARG 144 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.16 1paaA8 ARG 144 HD3 0.09 0.03 -0.03 -0.04 3.22 3.27 1paaA8 ASP 145 H -0.14 0.14 0.06 -0.55 8.40 7.92 1paaA8 ASP 145 HA -0.07 0.10 0.36 -0.75 4.63 4.27 1paaA8 ASP 145 HB2 -0.07 0.09 0.07 -0.04 2.71 2.76 1paaA8 ASP 145 HB3 -0.08 0.04 0.14 -0.04 2.70 2.76 1paaA8 LEU 146 H -0.20 0.04 -0.54 -0.55 8.37 7.12 1paaA8 LEU 146 HA -0.37 0.09 0.33 -0.75 4.35 3.65 1paaA8 LEU 146 HB2 -0.24 0.01 -0.00 -0.04 1.64 1.37 1paaA8 LEU 146 HB3 -1.21 0.06 -0.05 -0.04 1.64 0.41 1paaA8 LEU 146 HG -0.19 0.08 0.01 -0.04 1.64 1.50 1paaA8 LEU 146 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.73 1paaA8 LEU 146 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1paaA8 LEU 147 H -0.18 0.26 -0.41 -0.55 8.37 7.50 1paaA8 LEU 147 HA -0.01 0.04 0.48 -0.75 4.35 4.10 1paaA8 LEU 147 HB2 0.28 -0.04 0.02 -0.04 1.64 1.86 1paaA8 LEU 147 HB3 0.09 0.09 0.24 -0.04 1.64 2.02 1paaA8 LEU 147 HG 0.13 0.04 -0.31 -0.04 1.64 1.46 1paaA8 LEU 147 HD13 0.20 0.00 -0.03 -0.04 0.93 1.06 1paaA8 LEU 147 HD23 0.24 -0.01 -0.02 -0.04 0.89 1.06 1paaA8 ILE 148 H -0.05 0.50 -0.03 -0.55 8.25 8.13 1paaA8 ILE 148 HA 0.03 0.08 0.45 -0.75 4.18 3.99 1paaA8 ILE 148 HB -0.03 -0.04 0.21 -0.04 1.89 1.98 1paaA8 ILE 148 HG12 0.03 0.02 -0.04 -0.04 1.49 1.46 1paaA8 ILE 148 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.05 1paaA8 ILE 148 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 1paaA8 ILE 148 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 1paaA8 ARG 149 H -0.07 0.54 0.13 -0.55 8.46 8.50 1paaA8 ARG 149 HA -0.04 0.01 0.25 -0.75 4.34 3.80 1paaA8 ARG 149 HB2 -0.09 0.12 0.10 -0.04 1.90 1.99 1paaA8 ARG 149 HB3 -0.09 0.03 -0.09 -0.04 1.80 1.60 1paaA8 ARG 149 HG2 -0.04 0.04 -0.07 -0.04 1.67 1.56 1paaA8 ARG 149 HG3 -0.04 -0.03 0.00 -0.04 1.67 1.56 1paaA8 ARG 149 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1paaA8 ARG 149 HD3 -0.04 0.03 -0.08 -0.04 3.22 3.09 1paaA8 HIS 150 H -0.09 0.34 -0.49 -0.55 8.41 7.62 1paaA8 HIS 150 HA -0.09 -0.02 0.31 -0.75 4.63 4.08 1paaA8 HIS 150 HB2 -0.26 -0.01 0.14 -0.04 3.26 3.09 1paaA8 HIS 150 HB3 -0.16 0.15 0.17 -0.04 3.20 3.32 1paaA8 HIS 150 HD2 0.25 0.09 0.03 -0.04 6.97 7.29 1paaA8 HIS 150 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 1paaA8 ALA 151 H 0.02 0.56 -0.30 -0.55 8.40 8.13 1paaA8 ALA 151 HA -0.11 -0.21 0.58 -0.75 4.34 3.85 1paaA8 ALA 151 HB3 0.07 -0.02 0.27 -0.04 1.41 1.69 1paaA8 GLN 152 H -0.03 0.33 -0.12 -0.55 8.47 8.10 1paaA8 GLN 152 HA -0.03 -0.17 0.06 -0.75 4.36 3.47 1paaA8 GLN 152 HB2 -0.03 -0.01 -0.02 -0.04 2.15 2.06 1paaA8 GLN 152 HB3 -0.03 0.00 0.03 -0.04 2.02 1.99 1paaA8 GLN 152 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1paaA8 GLN 152 HG3 -0.01 -0.00 -0.18 -0.04 2.39 2.15 1paaA8 GLN 152 HE21 -0.02 0.00 -0.23 -0.04 6.97 6.68 1paaA8 GLN 152 HE22 -0.02 0.00 -0.22 -0.04 7.69 7.41 1paaA8 LYS 153 H -0.12 0.05 -1.44 -0.55 8.42 6.36 1paaA8 LYS 153 HA -0.06 0.11 0.82 -0.75 4.32 4.44 1paaA8 LYS 153 HB2 -0.06 0.08 -0.24 -0.04 1.87 1.61 1paaA8 LYS 153 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.66 1paaA8 LYS 153 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 1paaA8 LYS 153 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.38 1paaA8 LYS 153 HD2 -0.03 -0.06 -0.18 -0.04 1.69 1.38 1paaA8 LYS 153 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 1paaA8 LYS 153 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1paaA8 LYS 153 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1paaA8 ILE 154 H -0.33 1.04 0.31 -0.55 8.25 8.72 1paaA8 ILE 154 HA -0.18 0.05 0.59 -0.75 4.18 3.89 1paaA8 ILE 154 HB -0.98 0.04 0.25 -0.04 1.89 1.16 1paaA8 ILE 154 HG12 -0.09 0.02 -0.00 -0.04 1.49 1.37 1paaA8 ILE 154 HG13 -0.06 -0.02 0.01 -0.04 1.21 1.10 1paaA8 ILE 154 HG23 -0.80 0.00 -0.06 -0.04 0.93 0.03 1paaA8 ILE 154 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1paaA8 HIS 155 H -0.75 -0.03 0.22 -0.55 8.41 7.30 1paaA8 HIS 155 HA -0.05 0.06 0.56 -0.75 4.63 4.44 1paaA8 HIS 155 HB2 -0.06 -0.06 0.26 -0.04 3.26 3.36 1paaA8 HIS 155 HB3 -0.03 -0.01 0.09 -0.04 3.20 3.21 1paaA8 HIS 155 HD2 -0.12 0.02 0.10 -0.04 6.97 6.93 1paaA8 HIS 155 HE1 0.08 0.04 -0.10 -0.04 7.75 7.73 1paaA8 SER 156 H 0.06 -0.04 0.20 -0.55 8.46 8.13 1paaA8 SER 156 HA -0.02 0.09 0.12 -0.75 4.49 3.94 1paaA8 SER 156 HB2 0.01 0.31 0.29 -0.04 3.95 4.51 1paaA8 SER 156 HB3 0.03 -0.09 -0.31 -0.04 3.93 3.51 1paaA8 GLY 157 H 0.00 0.13 -0.02 -0.55 8.43 7.99 1paaA8 GLY 157 HA2 0.01 0.14 0.69 -0.51 4.01 4.35 1paaA8 GLY 157 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1paaA8 ASN 158 H 0.01 0.17 0.14 -0.55 8.53 8.29 1paaA8 ASN 158 HA 0.01 0.21 0.96 -0.75 4.76 5.19 1paaA8 ASN 158 HB2 0.01 0.00 0.05 -0.04 2.88 2.90 1paaA8 ASN 158 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 1paaA8 ASN 158 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1paaA8 ASN 158 HD22 0.01 0.02 -0.00 -0.04 7.74 7.72 1paaA8 LEU 159 H 0.00 0.15 0.03 -0.55 8.37 8.01 1paaA8 LEU 159 HA 0.00 0.20 0.51 -0.75 4.35 4.30 1paaA8 LEU 159 HB2 0.00 0.02 -0.37 -0.04 1.64 1.25 1paaA8 LEU 159 HB3 0.00 0.03 -0.03 -0.04 1.64 1.60 1paaA8 LEU 159 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 1paaA8 LEU 159 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 1paaA8 LEU 159 HD23 0.00 0.00 0.00 -0.04 0.89 0.85