============================================================================= 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 6.775 4.713 3.490 -99.200 -91.000 PHE 12 1.000 10.442 -0.271 10.515 -99.200 -91.000 HIS 21 0.900 11.441 -5.494 9.601 -99.200 -91.000 HIS 26 0.900 10.601 -10.256 8.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA1 LYS 130 H -0.05 0.22 0.11 -0.55 8.42 8.14 1paaA1 LYS 130 HA -0.07 -0.07 0.13 -0.75 4.32 3.55 1paaA1 LYS 130 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.83 1paaA1 LYS 130 HB3 -0.04 0.09 -0.02 -0.04 1.79 1.78 1paaA1 LYS 130 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 1paaA1 LYS 130 HG3 -0.04 -0.13 0.09 -0.04 1.46 1.34 1paaA1 LYS 130 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 1paaA1 LYS 130 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1paaA1 LYS 130 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 1paaA1 LYS 130 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1paaA1 ALA 131 H -0.08 0.09 0.05 -0.55 8.40 7.92 1paaA1 ALA 131 HA -0.25 -0.02 0.34 -0.75 4.34 3.65 1paaA1 ALA 131 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 1paaA1 TYR 132 H -0.55 0.06 0.14 -0.55 8.29 7.39 1paaA1 TYR 132 HA 0.06 0.01 0.36 -0.75 4.56 4.23 1paaA1 TYR 132 HB2 0.08 0.38 0.19 -0.04 3.06 3.67 1paaA1 TYR 132 HB3 0.12 -0.09 -0.01 -0.04 2.98 2.96 1paaA1 TYR 132 HD2 0.04 0.04 0.02 -0.04 7.15 7.21 1paaA1 TYR 132 HE2 0.02 0.00 0.04 -0.04 6.85 6.88 1paaA1 ALA 133 H 0.08 0.20 0.23 -0.55 8.40 8.36 1paaA1 ALA 133 HA 0.05 0.06 1.00 -0.75 4.34 4.70 1paaA1 ALA 133 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 1paaA1 CYS 134 H 0.05 0.70 0.18 -0.55 8.50 8.89 1paaA1 CYS 134 HA 0.13 0.05 0.55 -0.75 4.58 4.56 1paaA1 CYS 134 HB2 0.18 0.07 0.10 -0.04 2.97 3.27 1paaA1 CYS 134 HB3 0.13 -0.16 0.20 -0.04 2.97 3.09 1paaA1 GLY 135 H 0.05 0.23 0.26 -0.55 8.43 8.43 1paaA1 GLY 135 HA2 0.02 0.15 0.39 -0.51 4.01 4.06 1paaA1 GLY 135 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1paaA1 LEU 136 H 0.07 -0.14 -0.64 -0.55 8.37 7.12 1paaA1 LEU 136 HA -0.04 0.25 0.74 -0.75 4.35 4.55 1paaA1 LEU 136 HB2 -0.17 -0.14 0.11 -0.04 1.64 1.40 1paaA1 LEU 136 HB3 -0.50 0.09 0.01 -0.04 1.64 1.20 1paaA1 LEU 136 HG -0.11 0.00 -0.13 -0.04 1.64 1.37 1paaA1 LEU 136 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1paaA1 LEU 136 HD23 -0.26 0.02 0.02 -0.04 0.89 0.63 1paaA1 CYS 137 H 0.28 -0.02 0.07 -0.55 8.50 8.28 1paaA1 CYS 137 HA 0.15 0.25 0.70 -0.75 4.58 4.93 1paaA1 CYS 137 HB2 0.16 0.05 0.12 -0.04 2.97 3.26 1paaA1 CYS 137 HB3 0.37 0.05 0.07 -0.04 2.97 3.41 1paaA1 ASN 138 H 0.08 0.20 -0.12 -0.55 8.53 8.15 1paaA1 ASN 138 HA 0.01 0.08 0.27 -0.75 4.76 4.37 1paaA1 ASN 138 HB2 0.02 0.04 -0.43 -0.04 2.88 2.47 1paaA1 ASN 138 HB3 -0.01 0.01 0.20 -0.04 2.79 2.95 1paaA1 ASN 138 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1paaA1 ASN 138 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 1paaA1 ARG 139 H -0.02 -0.14 -0.54 -0.55 8.46 7.21 1paaA1 ARG 139 HA -0.20 0.11 0.32 -0.75 4.34 3.82 1paaA1 ARG 139 HB2 -0.30 -0.12 0.03 -0.04 1.90 1.46 1paaA1 ARG 139 HB3 -0.66 0.02 -0.01 -0.04 1.80 1.11 1paaA1 ARG 139 HG2 -0.08 0.11 -0.05 -0.04 1.67 1.61 1paaA1 ARG 139 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.57 1paaA1 ARG 139 HD2 -0.05 0.04 0.00 -0.04 3.22 3.17 1paaA1 ARG 139 HD3 -0.08 -0.02 -0.00 -0.04 3.22 3.07 1paaA1 ALA 140 H -0.49 0.24 0.20 -0.55 8.40 7.80 1paaA1 ALA 140 HA -0.13 0.05 0.92 -0.75 4.34 4.42 1paaA1 ALA 140 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.31 1paaA1 PHE 141 H 0.20 0.44 0.19 -0.55 8.34 8.61 1paaA1 PHE 141 HA -0.01 0.20 0.96 -0.75 4.62 5.02 1paaA1 PHE 141 HB2 -0.04 0.18 -0.01 -0.04 3.15 3.23 1paaA1 PHE 141 HB3 -0.05 -0.16 0.10 -0.04 3.06 2.91 1paaA1 PHE 141 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.08 1paaA1 PHE 141 HE2 -0.22 0.00 -0.12 -0.04 7.38 6.99 1paaA1 PHE 141 HZ -0.32 0.01 -0.08 -0.04 7.32 6.88 1paaA1 THR 142 H 0.12 0.10 0.18 -0.55 8.28 8.13 1paaA1 THR 142 HA 0.10 0.17 0.58 -0.75 4.39 4.48 1paaA1 THR 142 HB 0.03 -0.04 0.17 -0.04 4.32 4.45 1paaA1 THR 142 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 1paaA1 ARG 143 H -0.04 -0.01 0.02 -0.55 8.46 7.87 1paaA1 ARG 143 HA -0.47 0.32 0.94 -0.75 4.34 4.38 1paaA1 ARG 143 HB2 -0.15 -0.18 -0.01 -0.04 1.90 1.53 1paaA1 ARG 143 HB3 -0.17 0.00 0.15 -0.04 1.80 1.74 1paaA1 ARG 143 HG2 -0.07 0.09 0.00 -0.04 1.67 1.65 1paaA1 ARG 143 HG3 -0.08 0.03 -0.21 -0.04 1.67 1.37 1paaA1 ARG 143 HD2 -0.06 -0.08 0.04 -0.04 3.22 3.08 1paaA1 ARG 143 HD3 -0.03 0.11 0.01 -0.04 3.22 3.27 1paaA1 ARG 144 H -0.42 0.20 0.18 -0.55 8.46 7.86 1paaA1 ARG 144 HA -0.15 0.21 0.58 -0.75 4.34 4.24 1paaA1 ARG 144 HB2 -0.10 0.08 0.14 -0.04 1.90 1.98 1paaA1 ARG 144 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 1paaA1 ARG 144 HG2 0.10 -0.06 -0.01 -0.04 1.67 1.66 1paaA1 ARG 144 HG3 0.39 0.05 0.05 -0.04 1.67 2.11 1paaA1 ARG 144 HD2 0.14 0.00 0.01 -0.04 3.22 3.34 1paaA1 ARG 144 HD3 0.10 0.02 -0.02 -0.04 3.22 3.29 1paaA1 ASP 145 H -0.13 0.14 0.06 -0.55 8.40 7.92 1paaA1 ASP 145 HA -0.07 0.10 0.35 -0.75 4.63 4.26 1paaA1 ASP 145 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 1paaA1 ASP 145 HB3 -0.08 0.04 0.14 -0.04 2.70 2.76 1paaA1 LEU 146 H -0.19 0.04 -0.52 -0.55 8.37 7.15 1paaA1 LEU 146 HA -0.34 0.10 0.30 -0.75 4.35 3.65 1paaA1 LEU 146 HB2 -0.23 -0.00 -0.03 -0.04 1.64 1.33 1paaA1 LEU 146 HB3 -1.11 0.07 -0.08 -0.04 1.64 0.48 1paaA1 LEU 146 HG -0.17 0.08 -0.00 -0.04 1.64 1.51 1paaA1 LEU 146 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.75 1paaA1 LEU 146 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1paaA1 LEU 147 H -0.20 0.24 -0.44 -0.55 8.37 7.42 1paaA1 LEU 147 HA -0.12 0.05 0.44 -0.75 4.35 3.96 1paaA1 LEU 147 HB2 0.25 -0.02 -0.01 -0.04 1.64 1.83 1paaA1 LEU 147 HB3 0.08 0.09 0.22 -0.04 1.64 1.99 1paaA1 LEU 147 HG 0.12 0.02 -0.31 -0.04 1.64 1.44 1paaA1 LEU 147 HD13 0.20 0.00 -0.06 -0.04 0.93 1.03 1paaA1 LEU 147 HD23 0.21 -0.02 -0.04 -0.04 0.89 1.00 1paaA1 ILE 148 H -0.05 0.55 -0.03 -0.55 8.25 8.17 1paaA1 ILE 148 HA 0.03 0.07 0.45 -0.75 4.18 3.98 1paaA1 ILE 148 HB -0.03 -0.02 0.20 -0.04 1.89 1.99 1paaA1 ILE 148 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1paaA1 ILE 148 HG13 0.01 0.03 -0.10 -0.04 1.21 1.10 1paaA1 ILE 148 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1paaA1 ILE 148 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1paaA1 ARG 149 H -0.07 0.59 0.13 -0.55 8.46 8.57 1paaA1 ARG 149 HA -0.04 0.02 0.24 -0.75 4.34 3.81 1paaA1 ARG 149 HB2 -0.10 0.15 0.05 -0.04 1.90 1.96 1paaA1 ARG 149 HB3 -0.07 0.02 -0.13 -0.04 1.80 1.58 1paaA1 ARG 149 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 1paaA1 ARG 149 HG3 -0.04 0.02 0.02 -0.04 1.67 1.63 1paaA1 ARG 149 HD2 -0.06 0.02 0.06 -0.04 3.22 3.20 1paaA1 ARG 149 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1paaA1 HIS 150 H -0.04 0.18 -1.14 -0.55 8.41 6.87 1paaA1 HIS 150 HA -0.09 0.02 0.46 -0.75 4.63 4.26 1paaA1 HIS 150 HB2 -0.25 0.06 0.12 -0.04 3.26 3.15 1paaA1 HIS 150 HB3 -0.13 0.18 0.18 -0.04 3.20 3.39 1paaA1 HIS 150 HD2 0.23 0.08 -0.00 -0.04 6.97 7.23 1paaA1 HIS 150 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 1paaA1 ALA 151 H 0.05 0.60 0.09 -0.55 8.40 8.60 1paaA1 ALA 151 HA -0.02 -0.07 0.43 -0.75 4.34 3.92 1paaA1 ALA 151 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 1paaA1 GLN 152 H -0.04 0.43 -0.43 -0.55 8.47 7.89 1paaA1 GLN 152 HA -0.02 0.01 0.56 -0.75 4.36 4.15 1paaA1 GLN 152 HB2 -0.03 -0.02 -0.07 -0.04 2.15 1.99 1paaA1 GLN 152 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1paaA1 GLN 152 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.30 1paaA1 GLN 152 HG3 -0.00 -0.05 -0.21 -0.04 2.39 2.08 1paaA1 GLN 152 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.83 1paaA1 GLN 152 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 1paaA1 LYS 153 H -0.13 0.13 -0.73 -0.55 8.42 7.14 1paaA1 LYS 153 HA -0.06 0.17 0.96 -0.75 4.32 4.64 1paaA1 LYS 153 HB2 -0.05 0.05 0.01 -0.04 1.87 1.84 1paaA1 LYS 153 HB3 -0.07 -0.11 0.25 -0.04 1.79 1.81 1paaA1 LYS 153 HG2 -0.04 -0.01 -0.14 -0.04 1.46 1.22 1paaA1 LYS 153 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 1paaA1 LYS 153 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1paaA1 LYS 153 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1paaA1 LYS 153 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1paaA1 LYS 153 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1paaA1 ILE 154 H -0.33 0.68 0.32 -0.55 8.25 8.38 1paaA1 ILE 154 HA -0.18 0.11 0.57 -0.75 4.18 3.93 1paaA1 ILE 154 HB -1.03 0.04 0.23 -0.04 1.89 1.10 1paaA1 ILE 154 HG12 -0.09 0.02 0.02 -0.04 1.49 1.40 1paaA1 ILE 154 HG13 -0.45 -0.02 -0.02 -0.04 1.21 0.68 1paaA1 ILE 154 HG23 -0.89 0.02 -0.11 -0.04 0.93 -0.10 1paaA1 ILE 154 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 1paaA1 HIS 155 H -0.67 0.10 0.11 -0.55 8.41 7.40 1paaA1 HIS 155 HA -0.05 0.13 0.49 -0.75 4.63 4.44 1paaA1 HIS 155 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 1paaA1 HIS 155 HB3 -0.03 0.06 0.15 -0.04 3.20 3.33 1paaA1 HIS 155 HD2 -0.13 -0.03 0.01 -0.04 6.97 6.77 1paaA1 HIS 155 HE1 0.08 0.05 -0.12 -0.04 7.75 7.71 1paaA1 SER 156 H -0.10 -0.04 -1.61 -0.55 8.46 6.17 1paaA1 SER 156 HA -0.03 -0.18 0.14 -0.75 4.49 3.66 1paaA1 SER 156 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.84 1paaA1 SER 156 HB3 -0.02 -0.08 -0.01 -0.04 3.93 3.78 1paaA1 GLY 157 H 0.01 0.08 -0.11 -0.55 8.43 7.86 1paaA1 GLY 157 HA2 0.01 -0.22 0.40 -0.51 4.01 3.68 1paaA1 GLY 157 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 1paaA1 ASN 158 H 0.01 0.00 0.15 -0.55 8.53 8.15 1paaA1 ASN 158 HA 0.01 0.32 0.97 -0.75 4.76 5.31 1paaA1 ASN 158 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 1paaA1 ASN 158 HB3 0.01 -0.00 0.07 -0.04 2.79 2.83 1paaA1 ASN 158 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.97 1paaA1 ASN 158 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 1paaA1 LEU 159 H 0.01 -0.05 0.01 -0.55 8.37 7.78 1paaA1 LEU 159 HA 0.00 0.08 0.17 -0.75 4.35 3.85 1paaA1 LEU 159 HB2 0.00 0.03 0.06 -0.04 1.64 1.70 1paaA1 LEU 159 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 1paaA1 LEU 159 HG 0.00 0.02 0.01 -0.04 1.64 1.63 1paaA1 LEU 159 HD13 0.00 0.00 -0.09 -0.04 0.93 0.81 1paaA1 LEU 159 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84