============================================================================= 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 6.614 4.756 3.610 -99.200 -91.000 PHE 12 1.000 10.600 -0.296 10.510 -99.200 -91.000 HIS 21 0.900 11.473 -5.474 9.723 -99.200 -91.000 HIS 26 0.900 10.685 -10.267 8.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA6 LYS 130 H -0.04 0.13 0.07 -0.55 8.42 8.03 1paaA6 LYS 130 HA -0.07 -0.06 0.12 -0.75 4.32 3.55 1paaA6 LYS 130 HB2 -0.03 0.01 0.04 -0.04 1.87 1.84 1paaA6 LYS 130 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.80 1paaA6 LYS 130 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1paaA6 LYS 130 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1paaA6 LYS 130 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1paaA6 LYS 130 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1paaA6 LYS 130 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1paaA6 LYS 130 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.93 1paaA6 ALA 131 H -0.08 0.25 0.04 -0.55 8.40 8.07 1paaA6 ALA 131 HA -0.22 0.05 0.48 -0.75 4.34 3.89 1paaA6 ALA 131 HB3 -0.02 0.07 -0.08 -0.04 1.41 1.34 1paaA6 TYR 132 H -0.46 0.16 0.06 -0.55 8.29 7.50 1paaA6 TYR 132 HA 0.06 -0.03 0.31 -0.75 4.56 4.14 1paaA6 TYR 132 HB2 0.08 0.34 0.14 -0.04 3.06 3.58 1paaA6 TYR 132 HB3 0.11 -0.08 -0.06 -0.04 2.98 2.91 1paaA6 TYR 132 HD2 0.04 0.05 0.02 -0.04 7.15 7.21 1paaA6 TYR 132 HE2 0.02 0.01 0.05 -0.04 6.85 6.89 1paaA6 ALA 133 H 0.08 0.14 0.33 -0.55 8.40 8.40 1paaA6 ALA 133 HA 0.06 0.11 1.08 -0.75 4.34 4.84 1paaA6 ALA 133 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1paaA6 CYS 134 H 0.07 0.89 0.21 -0.55 8.50 9.12 1paaA6 CYS 134 HA 0.14 0.04 0.53 -0.75 4.58 4.54 1paaA6 CYS 134 HB2 0.17 0.09 0.10 -0.04 2.97 3.28 1paaA6 CYS 134 HB3 0.13 -0.17 0.19 -0.04 2.97 3.08 1paaA6 GLY 135 H 0.06 0.21 0.27 -0.55 8.43 8.41 1paaA6 GLY 135 HA2 0.02 0.15 0.39 -0.51 4.01 4.07 1paaA6 GLY 135 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 1paaA6 LEU 136 H 0.07 -0.16 -0.68 -0.55 8.37 7.06 1paaA6 LEU 136 HA -0.04 0.25 0.78 -0.75 4.35 4.58 1paaA6 LEU 136 HB2 -0.17 -0.14 0.12 -0.04 1.64 1.40 1paaA6 LEU 136 HB3 -0.48 0.09 0.01 -0.04 1.64 1.22 1paaA6 LEU 136 HG -0.10 0.01 -0.15 -0.04 1.64 1.35 1paaA6 LEU 136 HD13 -0.07 0.00 0.00 -0.04 0.93 0.82 1paaA6 LEU 136 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.64 1paaA6 CYS 137 H 0.28 -0.03 0.08 -0.55 8.50 8.28 1paaA6 CYS 137 HA 0.14 0.25 0.70 -0.75 4.58 4.92 1paaA6 CYS 137 HB2 0.16 0.06 0.13 -0.04 2.97 3.27 1paaA6 CYS 137 HB3 0.37 0.04 0.07 -0.04 2.97 3.42 1paaA6 ASN 138 H 0.08 0.20 -0.09 -0.55 8.53 8.18 1paaA6 ASN 138 HA 0.02 0.10 0.29 -0.75 4.76 4.42 1paaA6 ASN 138 HB2 0.00 -0.06 0.04 -0.04 2.88 2.82 1paaA6 ASN 138 HB3 0.02 0.09 -0.40 -0.04 2.79 2.46 1paaA6 ASN 138 HD21 -0.02 -0.17 -0.04 -0.04 7.03 6.76 1paaA6 ASN 138 HD22 0.01 0.45 0.26 -0.04 7.74 8.42 1paaA6 ARG 139 H -0.01 -0.10 -0.61 -0.55 8.46 7.18 1paaA6 ARG 139 HA -0.18 0.11 0.31 -0.75 4.34 3.82 1paaA6 ARG 139 HB2 -0.29 -0.13 0.03 -0.04 1.90 1.47 1paaA6 ARG 139 HB3 -0.60 0.04 0.00 -0.04 1.80 1.20 1paaA6 ARG 139 HG2 -0.12 0.08 0.01 -0.04 1.67 1.61 1paaA6 ARG 139 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1paaA6 ARG 139 HD2 -0.01 0.04 0.01 -0.04 3.22 3.23 1paaA6 ARG 139 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.13 1paaA6 ALA 140 H -0.44 0.24 0.23 -0.55 8.40 7.89 1paaA6 ALA 140 HA -0.08 0.06 0.98 -0.75 4.34 4.55 1paaA6 ALA 140 HB3 -0.06 0.01 0.02 -0.04 1.41 1.33 1paaA6 PHE 141 H 0.22 0.48 0.21 -0.55 8.34 8.70 1paaA6 PHE 141 HA -0.01 0.21 0.93 -0.75 4.62 4.99 1paaA6 PHE 141 HB2 -0.04 0.14 -0.05 -0.04 3.15 3.17 1paaA6 PHE 141 HB3 -0.05 -0.17 0.11 -0.04 3.06 2.91 1paaA6 PHE 141 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.06 1paaA6 PHE 141 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.99 1paaA6 PHE 141 HZ -0.31 -0.01 -0.07 -0.04 7.32 6.90 1paaA6 THR 142 H 0.12 0.08 0.17 -0.55 8.28 8.11 1paaA6 THR 142 HA 0.07 0.17 0.59 -0.75 4.39 4.47 1paaA6 THR 142 HB 0.01 -0.08 0.17 -0.04 4.32 4.39 1paaA6 THR 142 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1paaA6 ARG 143 H -0.07 0.00 0.08 -0.55 8.46 7.92 1paaA6 ARG 143 HA -0.55 0.33 0.93 -0.75 4.34 4.29 1paaA6 ARG 143 HB2 -0.15 -0.18 0.00 -0.04 1.90 1.53 1paaA6 ARG 143 HB3 -0.19 0.02 0.16 -0.04 1.80 1.75 1paaA6 ARG 143 HG2 -0.08 0.11 -0.01 -0.04 1.67 1.65 1paaA6 ARG 143 HG3 -0.09 -0.08 -0.14 -0.04 1.67 1.32 1paaA6 ARG 143 HD2 -0.03 0.07 0.03 -0.04 3.22 3.25 1paaA6 ARG 143 HD3 -0.06 -0.11 0.04 -0.04 3.22 3.05 1paaA6 ARG 144 H -0.43 0.22 0.17 -0.55 8.46 7.87 1paaA6 ARG 144 HA -0.08 0.18 0.49 -0.75 4.34 4.17 1paaA6 ARG 144 HB2 -0.01 0.08 0.15 -0.04 1.90 2.07 1paaA6 ARG 144 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 1paaA6 ARG 144 HG2 0.11 -0.05 -0.01 -0.04 1.67 1.67 1paaA6 ARG 144 HG3 0.38 0.02 0.03 -0.04 1.67 2.06 1paaA6 ARG 144 HD2 0.19 0.03 0.01 -0.04 3.22 3.41 1paaA6 ARG 144 HD3 0.09 0.02 -0.03 -0.04 3.22 3.26 1paaA6 ASP 145 H -0.12 0.15 0.03 -0.55 8.40 7.90 1paaA6 ASP 145 HA -0.07 0.10 0.34 -0.75 4.63 4.25 1paaA6 ASP 145 HB2 -0.07 0.10 0.05 -0.04 2.71 2.75 1paaA6 ASP 145 HB3 -0.07 0.04 0.13 -0.04 2.70 2.75 1paaA6 LEU 146 H -0.18 0.06 -0.48 -0.55 8.37 7.22 1paaA6 LEU 146 HA -0.33 0.09 0.31 -0.75 4.35 3.67 1paaA6 LEU 146 HB2 -0.20 0.01 0.01 -0.04 1.64 1.43 1paaA6 LEU 146 HB3 -0.92 0.07 -0.06 -0.04 1.64 0.69 1paaA6 LEU 146 HG -0.12 0.08 0.02 -0.04 1.64 1.58 1paaA6 LEU 146 HD13 -0.08 -0.04 -0.02 -0.04 0.93 0.75 1paaA6 LEU 146 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1paaA6 LEU 147 H -0.21 0.25 -0.42 -0.55 8.37 7.44 1paaA6 LEU 147 HA -0.20 0.04 0.43 -0.75 4.35 3.87 1paaA6 LEU 147 HB2 0.24 -0.02 -0.03 -0.04 1.64 1.79 1paaA6 LEU 147 HB3 0.07 0.07 0.21 -0.04 1.64 1.95 1paaA6 LEU 147 HG 0.11 0.03 -0.32 -0.04 1.64 1.42 1paaA6 LEU 147 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 1paaA6 LEU 147 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 1paaA6 ILE 148 H -0.06 0.58 -0.02 -0.55 8.25 8.20 1paaA6 ILE 148 HA 0.03 0.05 0.44 -0.75 4.18 3.95 1paaA6 ILE 148 HB -0.04 -0.01 0.19 -0.04 1.89 1.99 1paaA6 ILE 148 HG12 0.03 0.00 -0.06 -0.04 1.49 1.43 1paaA6 ILE 148 HG13 -0.00 0.02 -0.11 -0.04 1.21 1.08 1paaA6 ILE 148 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1paaA6 ILE 148 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 1paaA6 ARG 149 H -0.08 0.61 0.13 -0.55 8.46 8.58 1paaA6 ARG 149 HA -0.04 0.04 0.26 -0.75 4.34 3.84 1paaA6 ARG 149 HB2 -0.12 0.02 -0.00 -0.04 1.90 1.76 1paaA6 ARG 149 HB3 -0.06 0.03 -0.03 -0.04 1.80 1.70 1paaA6 ARG 149 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.59 1paaA6 ARG 149 HG3 -0.08 0.05 -0.04 -0.04 1.67 1.56 1paaA6 ARG 149 HD2 -0.04 0.05 -0.03 -0.04 3.22 3.15 1paaA6 ARG 149 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1paaA6 HIS 150 H -0.08 0.30 -0.79 -0.55 8.41 7.29 1paaA6 HIS 150 HA -0.09 0.00 0.41 -0.75 4.63 4.20 1paaA6 HIS 150 HB2 -0.25 0.04 0.13 -0.04 3.26 3.13 1paaA6 HIS 150 HB3 -0.18 0.17 0.18 -0.04 3.20 3.34 1paaA6 HIS 150 HD2 0.22 0.07 0.01 -0.04 6.97 7.23 1paaA6 HIS 150 HE1 0.01 0.05 0.02 -0.04 7.75 7.78 1paaA6 ALA 151 H 0.06 0.58 0.01 -0.55 8.40 8.50 1paaA6 ALA 151 HA 0.00 -0.11 0.42 -0.75 4.34 3.90 1paaA6 ALA 151 HB3 0.09 0.03 0.12 -0.04 1.41 1.60 1paaA6 GLN 152 H -0.04 0.43 -0.37 -0.55 8.47 7.94 1paaA6 GLN 152 HA -0.02 -0.02 0.51 -0.75 4.36 4.07 1paaA6 GLN 152 HB2 -0.03 -0.04 -0.02 -0.04 2.15 2.02 1paaA6 GLN 152 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1paaA6 GLN 152 HG2 -0.01 -0.09 -0.16 -0.04 2.40 2.11 1paaA6 GLN 152 HG3 -0.01 -0.07 -0.12 -0.04 2.39 2.15 1paaA6 GLN 152 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1paaA6 GLN 152 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 1paaA6 LYS 153 H -0.12 0.14 -0.55 -0.55 8.42 7.34 1paaA6 LYS 153 HA -0.06 0.16 0.87 -0.75 4.32 4.54 1paaA6 LYS 153 HB2 -0.04 -0.06 -0.00 -0.04 1.87 1.72 1paaA6 LYS 153 HB3 -0.07 -0.01 0.18 -0.04 1.79 1.84 1paaA6 LYS 153 HG2 -0.05 -0.07 -0.03 -0.04 1.46 1.26 1paaA6 LYS 153 HG3 -0.05 0.03 -0.19 -0.04 1.46 1.22 1paaA6 LYS 153 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1paaA6 LYS 153 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1paaA6 LYS 153 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1paaA6 LYS 153 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1paaA6 ILE 154 H -0.34 0.61 0.31 -0.55 8.25 8.29 1paaA6 ILE 154 HA -0.18 0.10 0.54 -0.75 4.18 3.88 1paaA6 ILE 154 HB -1.01 0.01 0.21 -0.04 1.89 1.05 1paaA6 ILE 154 HG12 -0.09 0.03 0.03 -0.04 1.49 1.42 1paaA6 ILE 154 HG13 -0.12 -0.02 0.00 -0.04 1.21 1.04 1paaA6 ILE 154 HG23 -0.85 0.01 -0.11 -0.04 0.93 -0.06 1paaA6 ILE 154 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 1paaA6 HIS 155 H -0.71 0.07 0.09 -0.55 8.41 7.32 1paaA6 HIS 155 HA -0.05 0.11 0.44 -0.75 4.63 4.38 1paaA6 HIS 155 HB2 -0.07 0.01 0.13 -0.04 3.26 3.29 1paaA6 HIS 155 HB3 -0.03 0.00 0.13 -0.04 3.20 3.26 1paaA6 HIS 155 HD2 -0.12 -0.03 0.03 -0.04 6.97 6.81 1paaA6 HIS 155 HE1 0.08 0.05 -0.10 -0.04 7.75 7.73 1paaA6 SER 156 H -0.10 -0.08 -1.73 -0.55 8.46 6.00 1paaA6 SER 156 HA -0.03 -0.24 0.14 -0.75 4.49 3.61 1paaA6 SER 156 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.90 1paaA6 SER 156 HB3 -0.03 0.20 0.01 -0.04 3.93 4.06 1paaA6 GLY 157 H 0.01 -0.02 -0.12 -0.55 8.43 7.75 1paaA6 GLY 157 HA2 0.02 0.08 0.45 -0.51 4.01 4.04 1paaA6 GLY 157 HA3 0.01 -0.22 0.39 -0.51 4.01 3.68 1paaA6 ASN 158 H 0.00 -0.02 0.07 -0.55 8.53 8.04 1paaA6 ASN 158 HA 0.00 -0.03 0.32 -0.75 4.76 4.29 1paaA6 ASN 158 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.85 1paaA6 ASN 158 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.75 1paaA6 ASN 158 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1paaA6 ASN 158 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 1paaA6 LEU 159 H -0.00 -0.01 0.09 -0.55 8.37 7.90 1paaA6 LEU 159 HA -0.00 0.23 0.60 -0.75 4.35 4.42 1paaA6 LEU 159 HB2 -0.00 0.27 -0.08 -0.04 1.64 1.79 1paaA6 LEU 159 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.59 1paaA6 LEU 159 HG -0.00 -0.07 0.05 -0.04 1.64 1.57 1paaA6 LEU 159 HD13 -0.01 0.10 0.05 -0.04 0.93 1.04 1paaA6 LEU 159 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86