============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 10 1.000 2.614 0.177 3.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paoA16 ALA 128 H 0.01 0.10 0.02 -0.55 8.40 7.99 1paoA16 ALA 128 HA 0.02 -0.03 0.19 -0.75 4.34 3.76 1paoA16 ALA 128 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 1paoA16 CYS 129 H 0.03 0.20 0.07 -0.55 8.50 8.25 1paoA16 CYS 129 HA 0.01 0.06 0.68 -0.75 4.58 4.57 1paoA16 CYS 129 HB2 0.06 -0.01 -0.03 -0.04 2.97 2.95 1paoA16 CYS 129 HB3 0.08 0.08 0.09 -0.04 2.97 3.18 1paoA16 LYS 130 H -0.00 0.10 -0.01 -0.55 8.42 7.96 1paoA16 LYS 130 HA 0.02 0.34 0.78 -0.75 4.32 4.70 1paoA16 LYS 130 HB2 0.00 0.04 -0.09 -0.04 1.87 1.78 1paoA16 LYS 130 HB3 -0.00 -0.07 0.14 -0.04 1.79 1.81 1paoA16 LYS 130 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1paoA16 LYS 130 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 1paoA16 LYS 130 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1paoA16 LYS 130 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1paoA16 LYS 130 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1paoA16 LYS 130 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1paoA16 SER 131 H -0.01 0.12 0.07 -0.55 8.46 8.09 1paoA16 SER 131 HA 0.00 0.13 0.61 -0.75 4.49 4.47 1paoA16 SER 131 HB2 -0.01 0.02 0.03 -0.04 3.95 3.94 1paoA16 SER 131 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 1paoA16 THR 132 H -0.01 0.32 -0.06 -0.55 8.28 7.98 1paoA16 THR 132 HA -0.16 0.10 0.56 -0.75 4.39 4.14 1paoA16 THR 132 HB -0.40 0.01 -0.02 -0.04 4.32 3.87 1paoA16 THR 132 HG23 -0.92 -0.00 -0.11 -0.04 1.22 0.14 1paoA16 GLN 133 H -0.06 0.21 -0.08 -0.55 8.47 7.99 1paoA16 GLN 133 HA 0.10 0.18 0.77 -0.75 4.36 4.66 1paoA16 GLN 133 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 1paoA16 GLN 133 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 1paoA16 GLN 133 HG2 0.03 -0.10 -0.27 -0.04 2.40 2.02 1paoA16 GLN 133 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1paoA16 GLN 133 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.93 1paoA16 GLN 133 HE22 0.05 0.03 0.04 -0.04 7.69 7.76 1paoA16 ASP 134 H 0.14 0.27 -0.01 -0.55 8.40 8.25 1paoA16 ASP 134 HA 0.02 0.22 0.79 -0.75 4.63 4.91 1paoA16 ASP 134 HB2 0.08 -0.05 -0.01 -0.04 2.71 2.69 1paoA16 ASP 134 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 1paoA16 PRO 135 HA 0.04 0.12 0.37 -0.51 4.44 4.46 1paoA16 PRO 135 HB2 0.03 -0.00 0.08 -0.04 2.28 2.34 1paoA16 PRO 135 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1paoA16 PRO 135 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1paoA16 PRO 135 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1paoA16 PRO 135 HD2 0.03 0.08 0.21 -0.04 3.68 3.95 1paoA16 PRO 135 HD3 0.02 0.18 0.18 -0.04 3.65 4.00 1paoA16 MET 136 H 0.06 0.05 -0.13 -0.55 8.47 7.90 1paoA16 MET 136 HA 0.03 0.13 0.58 -0.75 4.52 4.51 1paoA16 MET 136 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 1paoA16 MET 136 HB3 0.06 -0.02 0.01 -0.04 2.03 2.04 1paoA16 MET 136 HG2 0.03 -0.02 -0.00 -0.04 2.63 2.60 1paoA16 MET 136 HG3 0.04 0.01 -0.02 -0.04 2.56 2.55 1paoA16 MET 136 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 1paoA16 PHE 137 H 0.17 0.09 -0.40 -0.55 8.34 7.65 1paoA16 PHE 137 HA 0.00 0.06 0.52 -0.75 4.62 4.45 1paoA16 PHE 137 HB2 0.00 -0.06 -0.03 -0.04 3.15 3.02 1paoA16 PHE 137 HB3 0.00 -0.03 0.02 -0.04 3.06 3.00 1paoA16 PHE 137 HD2 0.00 -0.01 -0.17 -0.04 7.28 7.06 1paoA16 PHE 137 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 1paoA16 PHE 137 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 1paoA16 THR 138 H -0.73 0.13 0.12 -0.55 8.28 7.25 1paoA16 THR 138 HA -0.14 0.22 0.78 -0.75 4.39 4.49 1paoA16 THR 138 HB -0.29 0.00 0.20 -0.04 4.32 4.19 1paoA16 THR 138 HG23 -0.11 -0.04 0.01 -0.04 1.22 1.04 1paoA16 PRO 139 HA 0.16 0.07 0.37 -0.51 4.44 4.54 1paoA16 PRO 139 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 1paoA16 PRO 139 HB3 0.11 -0.01 0.21 -0.04 2.02 2.30 1paoA16 PRO 139 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 1paoA16 PRO 139 HG3 0.18 0.07 0.11 -0.04 2.03 2.35 1paoA16 PRO 139 HD2 -0.01 0.08 0.21 -0.04 3.68 3.91 1paoA16 PRO 139 HD3 0.03 0.41 0.14 -0.04 3.65 4.19 1paoA16 LYS 140 H -0.10 0.09 -0.54 -0.55 8.42 7.31 1paoA16 LYS 140 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1paoA16 LYS 140 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.84 1paoA16 LYS 140 HB3 -0.07 0.03 0.11 -0.04 1.79 1.81 1paoA16 LYS 140 HG2 -0.03 0.03 -0.14 -0.04 1.46 1.28 1paoA16 LYS 140 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1paoA16 LYS 140 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1paoA16 LYS 140 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 1paoA16 LYS 140 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1paoA16 LYS 140 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1paoA16 GLY 141 H 0.00 0.18 0.07 -0.55 8.43 8.14 1paoA16 GLY 141 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1paoA16 GLY 141 HA3 0.01 0.15 0.66 -0.51 4.01 4.31 1paoA16 CYS 142 H 0.06 0.21 -0.54 -0.55 8.50 7.68 1paoA16 CYS 142 HA 0.09 0.26 0.69 -0.75 4.58 4.86 1paoA16 CYS 142 HB2 0.34 -0.02 -0.08 -0.04 2.97 3.17 1paoA16 CYS 142 HB3 0.32 -0.04 0.08 -0.04 2.97 3.29 1paoA16 ASP 143 H 0.11 0.21 0.13 -0.55 8.40 8.30 1paoA16 ASP 143 HA 0.04 0.14 0.79 -0.75 4.63 4.84 1paoA16 ASP 143 HB2 0.06 -0.02 0.24 -0.04 2.71 2.95 1paoA16 ASP 143 HB3 0.03 -0.04 0.09 -0.04 2.70 2.75 1paoA16 ASN 144 H 0.02 0.39 -0.13 -0.55 8.53 8.27 1paoA16 ASN 144 HA 0.01 0.18 0.57 -0.75 4.76 4.77 1paoA16 ASN 144 HB2 0.02 -0.18 -0.29 -0.04 2.88 2.39 1paoA16 ASN 144 HB3 0.02 0.12 -0.09 -0.04 2.79 2.80 1paoA16 ASN 144 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1paoA16 ASN 144 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71