============================================================================= 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 6.567 4.853 3.832 -99.200 -91.000 PHE 12 1.000 10.529 -0.404 10.283 -99.200 -91.000 HIS 21 0.900 11.503 -5.427 9.588 -99.200 -91.000 HIS 26 0.900 10.754 -10.289 8.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA9 LYS 130 H -0.04 0.12 0.04 -0.55 8.42 7.99 1paaA9 LYS 130 HA -0.07 -0.05 0.12 -0.75 4.32 3.56 1paaA9 LYS 130 HB2 -0.06 -0.00 0.09 -0.04 1.87 1.85 1paaA9 LYS 130 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.74 1paaA9 LYS 130 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 1paaA9 LYS 130 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.40 1paaA9 LYS 130 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1paaA9 LYS 130 HD3 -0.03 0.01 0.04 -0.04 1.68 1.65 1paaA9 LYS 130 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1paaA9 LYS 130 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1paaA9 ALA 131 H -0.08 0.26 0.07 -0.55 8.40 8.11 1paaA9 ALA 131 HA -0.32 0.12 0.82 -0.75 4.34 4.21 1paaA9 ALA 131 HB3 -0.05 0.04 -0.07 -0.04 1.41 1.28 1paaA9 TYR 132 H -0.73 0.15 0.03 -0.55 8.29 7.19 1paaA9 TYR 132 HA 0.06 -0.04 0.30 -0.75 4.56 4.12 1paaA9 TYR 132 HB2 0.08 0.35 0.23 -0.04 3.06 3.68 1paaA9 TYR 132 HB3 0.12 -0.03 0.06 -0.04 2.98 3.09 1paaA9 TYR 132 HD2 0.04 0.04 -0.03 -0.04 7.15 7.16 1paaA9 TYR 132 HE2 0.02 0.03 -0.01 -0.04 6.85 6.84 1paaA9 ALA 133 H 0.08 0.11 0.23 -0.55 8.40 8.27 1paaA9 ALA 133 HA 0.00 0.15 1.00 -0.75 4.34 4.74 1paaA9 ALA 133 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.39 1paaA9 CYS 134 H 0.04 0.31 0.08 -0.55 8.50 8.38 1paaA9 CYS 134 HA 0.13 0.02 0.44 -0.75 4.58 4.41 1paaA9 CYS 134 HB2 0.15 0.08 0.13 -0.04 2.97 3.29 1paaA9 CYS 134 HB3 0.09 -0.15 0.18 -0.04 2.97 3.05 1paaA9 GLY 135 H 0.05 0.15 0.29 -0.55 8.43 8.38 1paaA9 GLY 135 HA2 0.01 0.16 0.43 -0.51 4.01 4.10 1paaA9 GLY 135 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1paaA9 LEU 136 H 0.07 -0.15 -0.67 -0.55 8.37 7.07 1paaA9 LEU 136 HA -0.04 0.24 0.76 -0.75 4.35 4.56 1paaA9 LEU 136 HB2 -0.14 -0.13 0.12 -0.04 1.64 1.45 1paaA9 LEU 136 HB3 -0.45 0.09 0.02 -0.04 1.64 1.26 1paaA9 LEU 136 HG -0.09 0.01 -0.13 -0.04 1.64 1.39 1paaA9 LEU 136 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 1paaA9 LEU 136 HD23 -0.26 -0.02 0.02 -0.04 0.89 0.59 1paaA9 CYS 137 H 0.27 -0.02 0.07 -0.55 8.50 8.28 1paaA9 CYS 137 HA 0.14 0.24 0.69 -0.75 4.58 4.90 1paaA9 CYS 137 HB2 0.15 0.05 0.12 -0.04 2.97 3.26 1paaA9 CYS 137 HB3 0.37 0.05 0.07 -0.04 2.97 3.41 1paaA9 ASN 138 H 0.06 0.22 -0.11 -0.55 8.53 8.16 1paaA9 ASN 138 HA 0.00 0.11 0.25 -0.75 4.76 4.37 1paaA9 ASN 138 HB2 -0.01 0.08 0.30 -0.04 2.88 3.21 1paaA9 ASN 138 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 1paaA9 ASN 138 HD21 0.02 0.14 -0.38 -0.04 7.03 6.77 1paaA9 ASN 138 HD22 0.01 -0.01 -0.20 -0.04 7.74 7.50 1paaA9 ARG 139 H -0.05 -0.12 -0.57 -0.55 8.46 7.17 1paaA9 ARG 139 HA -0.23 0.09 0.27 -0.75 4.34 3.72 1paaA9 ARG 139 HB2 -0.38 -0.12 0.04 -0.04 1.90 1.39 1paaA9 ARG 139 HB3 -0.87 0.01 -0.07 -0.04 1.80 0.83 1paaA9 ARG 139 HG2 -0.10 0.10 -0.03 -0.04 1.67 1.60 1paaA9 ARG 139 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.57 1paaA9 ARG 139 HD2 -0.08 0.05 0.00 -0.04 3.22 3.14 1paaA9 ARG 139 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1paaA9 ALA 140 H -0.46 0.20 0.17 -0.55 8.40 7.76 1paaA9 ALA 140 HA -0.18 0.13 1.04 -0.75 4.34 4.58 1paaA9 ALA 140 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 1paaA9 PHE 141 H 0.13 0.32 0.16 -0.55 8.34 8.39 1paaA9 PHE 141 HA -0.02 0.21 0.97 -0.75 4.62 5.03 1paaA9 PHE 141 HB2 -0.04 0.21 0.06 -0.04 3.15 3.34 1paaA9 PHE 141 HB3 -0.05 -0.14 0.10 -0.04 3.06 2.92 1paaA9 PHE 141 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 1paaA9 PHE 141 HE2 -0.22 0.01 -0.11 -0.04 7.38 7.02 1paaA9 PHE 141 HZ -0.41 0.01 -0.08 -0.04 7.32 6.81 1paaA9 THR 142 H 0.10 0.14 0.18 -0.55 8.28 8.15 1paaA9 THR 142 HA 0.07 0.18 0.54 -0.75 4.39 4.43 1paaA9 THR 142 HB 0.03 0.01 0.15 -0.04 4.32 4.47 1paaA9 THR 142 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.06 1paaA9 ARG 143 H -0.03 0.00 -0.28 -0.55 8.46 7.59 1paaA9 ARG 143 HA -0.52 0.34 0.96 -0.75 4.34 4.36 1paaA9 ARG 143 HB2 -0.15 -0.22 -0.01 -0.04 1.90 1.47 1paaA9 ARG 143 HB3 -0.18 0.00 0.16 -0.04 1.80 1.74 1paaA9 ARG 143 HG2 -0.08 0.11 -0.06 -0.04 1.67 1.59 1paaA9 ARG 143 HG3 -0.09 0.01 -0.66 -0.04 1.67 0.88 1paaA9 ARG 143 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1paaA9 ARG 143 HD3 -0.07 -0.12 -0.01 -0.04 3.22 2.99 1paaA9 ARG 144 H -0.38 0.21 0.18 -0.55 8.46 7.92 1paaA9 ARG 144 HA -0.01 0.21 0.71 -0.75 4.34 4.49 1paaA9 ARG 144 HB2 0.05 0.07 0.09 -0.04 1.90 2.07 1paaA9 ARG 144 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 1paaA9 ARG 144 HG2 0.39 0.01 0.04 -0.04 1.67 2.07 1paaA9 ARG 144 HG3 0.21 0.08 -0.01 -0.04 1.67 1.92 1paaA9 ARG 144 HD2 0.04 -0.02 -0.25 -0.04 3.22 2.95 1paaA9 ARG 144 HD3 0.10 -0.10 0.07 -0.04 3.22 3.26 1paaA9 ASP 145 H -0.13 0.10 0.06 -0.55 8.40 7.88 1paaA9 ASP 145 HA -0.06 0.15 0.40 -0.75 4.63 4.36 1paaA9 ASP 145 HB2 -0.07 0.10 0.06 -0.04 2.71 2.76 1paaA9 ASP 145 HB3 -0.07 0.04 0.13 -0.04 2.70 2.76 1paaA9 LEU 146 H -0.20 0.06 -0.34 -0.55 8.37 7.34 1paaA9 LEU 146 HA -0.35 0.12 0.32 -0.75 4.35 3.68 1paaA9 LEU 146 HB2 -0.29 -0.05 -0.02 -0.04 1.64 1.23 1paaA9 LEU 146 HB3 -1.36 0.07 -0.08 -0.04 1.64 0.23 1paaA9 LEU 146 HG -0.22 0.08 -0.01 -0.04 1.64 1.45 1paaA9 LEU 146 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 1paaA9 LEU 146 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1paaA9 LEU 147 H -0.17 0.09 -0.67 -0.55 8.37 7.07 1paaA9 LEU 147 HA 0.00 0.04 0.38 -0.75 4.35 4.02 1paaA9 LEU 147 HB2 0.29 -0.02 0.03 -0.04 1.64 1.90 1paaA9 LEU 147 HB3 0.11 0.16 0.18 -0.04 1.64 2.05 1paaA9 LEU 147 HG 0.13 0.06 -0.20 -0.04 1.64 1.60 1paaA9 LEU 147 HD13 0.19 0.00 -0.05 -0.04 0.93 1.02 1paaA9 LEU 147 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.02 1paaA9 ILE 148 H -0.05 0.34 -0.22 -0.55 8.25 7.77 1paaA9 ILE 148 HA 0.04 0.10 0.50 -0.75 4.18 4.07 1paaA9 ILE 148 HB -0.02 -0.01 0.24 -0.04 1.89 2.06 1paaA9 ILE 148 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.43 1paaA9 ILE 148 HG13 0.00 0.07 0.00 -0.04 1.21 1.24 1paaA9 ILE 148 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1paaA9 ILE 148 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1paaA9 ARG 149 H -0.06 0.47 0.13 -0.55 8.46 8.44 1paaA9 ARG 149 HA -0.04 0.05 0.24 -0.75 4.34 3.84 1paaA9 ARG 149 HB2 -0.09 0.09 0.07 -0.04 1.90 1.93 1paaA9 ARG 149 HB3 -0.08 0.03 -0.14 -0.04 1.80 1.57 1paaA9 ARG 149 HG2 -0.04 0.03 0.01 -0.04 1.67 1.63 1paaA9 ARG 149 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 1paaA9 ARG 149 HD2 -0.06 -0.04 -0.06 -0.04 3.22 3.02 1paaA9 ARG 149 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.09 1paaA9 HIS 150 H -0.05 0.27 -0.87 -0.55 8.41 7.21 1paaA9 HIS 150 HA -0.08 -0.02 0.37 -0.75 4.63 4.15 1paaA9 HIS 150 HB2 -0.25 0.00 0.10 -0.04 3.26 3.07 1paaA9 HIS 150 HB3 -0.11 0.14 0.11 -0.04 3.20 3.30 1paaA9 HIS 150 HD2 0.26 0.10 -0.01 -0.04 6.97 7.27 1paaA9 HIS 150 HE1 0.03 0.04 0.02 -0.04 7.75 7.79 1paaA9 ALA 151 H 0.08 0.60 -0.05 -0.55 8.40 8.49 1paaA9 ALA 151 HA 0.03 -0.12 0.40 -0.75 4.34 3.89 1paaA9 ALA 151 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1paaA9 GLN 152 H -0.03 0.29 -0.44 -0.55 8.47 7.75 1paaA9 GLN 152 HA -0.02 0.13 0.40 -0.75 4.36 4.11 1paaA9 GLN 152 HB2 -0.02 -0.04 -0.03 -0.04 2.15 2.01 1paaA9 GLN 152 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.00 1paaA9 GLN 152 HG2 -0.01 0.06 -0.13 -0.04 2.40 2.28 1paaA9 GLN 152 HG3 -0.00 -0.03 -0.21 -0.04 2.39 2.11 1paaA9 GLN 152 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 1paaA9 GLN 152 HE22 -0.01 -0.05 -0.16 -0.04 7.69 7.43 1paaA9 LYS 153 H -0.14 0.23 -0.83 -0.55 8.42 7.14 1paaA9 LYS 153 HA -0.06 0.15 0.92 -0.75 4.32 4.56 1paaA9 LYS 153 HB2 -0.05 0.02 -0.07 -0.04 1.87 1.73 1paaA9 LYS 153 HB3 -0.10 -0.09 0.24 -0.04 1.79 1.80 1paaA9 LYS 153 HG2 -0.03 -0.05 -0.07 -0.04 1.46 1.26 1paaA9 LYS 153 HG3 -0.05 0.02 -0.06 -0.04 1.46 1.34 1paaA9 LYS 153 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 1paaA9 LYS 153 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 1paaA9 LYS 153 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1paaA9 LYS 153 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1paaA9 ILE 154 H -0.37 0.50 0.27 -0.55 8.25 8.09 1paaA9 ILE 154 HA -0.18 0.09 0.55 -0.75 4.18 3.88 1paaA9 ILE 154 HB -0.99 -0.00 0.21 -0.04 1.89 1.06 1paaA9 ILE 154 HG12 -0.10 0.02 0.02 -0.04 1.49 1.40 1paaA9 ILE 154 HG13 -0.12 -0.04 0.04 -0.04 1.21 1.05 1paaA9 ILE 154 HG23 -0.64 0.04 -0.13 -0.04 0.93 0.16 1paaA9 ILE 154 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1paaA9 HIS 155 H -0.65 0.11 0.09 -0.55 8.41 7.41 1paaA9 HIS 155 HA -0.05 0.08 0.63 -0.75 4.63 4.54 1paaA9 HIS 155 HB2 -0.06 0.17 0.21 -0.04 3.26 3.54 1paaA9 HIS 155 HB3 -0.03 -0.07 0.20 -0.04 3.20 3.26 1paaA9 HIS 155 HD2 -0.10 0.00 0.03 -0.04 6.97 6.86 1paaA9 HIS 155 HE1 0.07 0.04 -0.09 -0.04 7.75 7.73 1paaA9 SER 156 H -0.08 0.07 -1.49 -0.55 8.46 6.41 1paaA9 SER 156 HA -0.02 0.02 0.16 -0.75 4.49 3.90 1paaA9 SER 156 HB2 -0.02 -0.17 0.02 -0.04 3.95 3.74 1paaA9 SER 156 HB3 -0.04 0.28 -0.40 -0.04 3.93 3.73 1paaA9 GLY 157 H -0.01 0.15 0.07 -0.55 8.43 8.09 1paaA9 GLY 157 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 1paaA9 GLY 157 HA3 0.00 0.11 0.82 -0.51 4.01 4.44 1paaA9 ASN 158 H 0.01 0.11 0.15 -0.55 8.53 8.26 1paaA9 ASN 158 HA 0.01 0.22 0.97 -0.75 4.76 5.20 1paaA9 ASN 158 HB2 0.01 -0.01 0.07 -0.04 2.88 2.90 1paaA9 ASN 158 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 1paaA9 ASN 158 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.96 1paaA9 ASN 158 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1paaA9 LEU 159 H 0.02 0.10 0.02 -0.55 8.37 7.96 1paaA9 LEU 159 HA 0.01 0.08 0.34 -0.75 4.35 4.03 1paaA9 LEU 159 HB2 0.05 0.28 0.18 -0.04 1.64 2.11 1paaA9 LEU 159 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.61 1paaA9 LEU 159 HG 0.01 -0.10 0.00 -0.04 1.64 1.51 1paaA9 LEU 159 HD13 0.02 0.00 0.11 -0.04 0.93 1.02 1paaA9 LEU 159 HD23 0.00 -0.01 0.06 -0.04 0.89 0.91