============================================================================= 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 1.606 1.297 0.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paoA19 ALA 128 H 0.01 0.11 0.04 -0.55 8.40 8.01 1paoA19 ALA 128 HA 0.01 -0.06 0.21 -0.75 4.34 3.75 1paoA19 ALA 128 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1paoA19 CYS 129 H 0.02 0.16 0.10 -0.55 8.50 8.23 1paoA19 CYS 129 HA 0.04 0.11 0.78 -0.75 4.58 4.76 1paoA19 CYS 129 HB2 0.01 0.05 0.04 -0.04 2.97 3.02 1paoA19 CYS 129 HB3 0.04 0.08 0.01 -0.04 2.97 3.06 1paoA19 LYS 130 H 0.09 0.12 0.11 -0.55 8.42 8.19 1paoA19 LYS 130 HA 0.05 0.09 0.44 -0.75 4.32 4.15 1paoA19 LYS 130 HB2 0.03 0.02 0.00 -0.04 1.87 1.88 1paoA19 LYS 130 HB3 0.05 0.03 0.04 -0.04 1.79 1.87 1paoA19 LYS 130 HG2 0.05 -0.01 -0.30 -0.04 1.46 1.16 1paoA19 LYS 130 HG3 0.04 0.03 -0.06 -0.04 1.46 1.43 1paoA19 LYS 130 HD2 0.10 0.03 0.05 -0.04 1.69 1.83 1paoA19 LYS 130 HD3 0.24 -0.06 0.09 -0.04 1.68 1.90 1paoA19 LYS 130 HE2 0.27 0.01 0.01 -0.04 2.99 3.23 1paoA19 LYS 130 HE3 0.24 0.01 -0.03 -0.04 2.99 3.16 1paoA19 SER 131 H 0.02 0.14 0.08 -0.55 8.46 8.16 1paoA19 SER 131 HA 0.05 0.10 0.58 -0.75 4.49 4.47 1paoA19 SER 131 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1paoA19 SER 131 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1paoA19 THR 132 H -0.46 0.32 -0.02 -0.55 8.28 7.57 1paoA19 THR 132 HA -0.26 0.13 0.58 -0.75 4.39 4.09 1paoA19 THR 132 HB -0.34 0.00 -0.00 -0.04 4.32 3.94 1paoA19 THR 132 HG23 -0.17 -0.01 -0.05 -0.04 1.22 0.95 1paoA19 GLN 133 H -0.29 0.16 -0.05 -0.55 8.47 7.74 1paoA19 GLN 133 HA -0.40 0.07 0.44 -0.75 4.36 3.72 1paoA19 GLN 133 HB2 -0.08 -0.02 0.16 -0.04 2.15 2.16 1paoA19 GLN 133 HB3 -0.01 0.04 0.04 -0.04 2.02 2.06 1paoA19 GLN 133 HG2 0.18 0.07 0.04 -0.04 2.40 2.64 1paoA19 GLN 133 HG3 -0.05 -0.13 -0.01 -0.04 2.39 2.16 1paoA19 GLN 133 HE21 0.09 -0.07 0.05 -0.04 6.97 7.00 1paoA19 GLN 133 HE22 0.05 0.08 0.02 -0.04 7.69 7.79 1paoA19 ASP 134 H -0.12 0.24 0.29 -0.55 8.40 8.25 1paoA19 ASP 134 HA -0.03 0.19 0.73 -0.75 4.63 4.77 1paoA19 ASP 134 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 1paoA19 ASP 134 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 1paoA19 PRO 135 HA 0.04 0.12 0.42 -0.51 4.44 4.51 1paoA19 PRO 135 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 1paoA19 PRO 135 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1paoA19 PRO 135 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1paoA19 PRO 135 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1paoA19 PRO 135 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1paoA19 PRO 135 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1paoA19 MET 136 H 0.05 0.05 -0.11 -0.55 8.47 7.91 1paoA19 MET 136 HA 0.04 0.13 0.58 -0.75 4.52 4.52 1paoA19 MET 136 HB2 0.04 0.02 0.08 -0.04 2.15 2.25 1paoA19 MET 136 HB3 0.03 -0.02 0.07 -0.04 2.03 2.07 1paoA19 MET 136 HG2 0.08 0.04 -0.17 -0.04 2.63 2.53 1paoA19 MET 136 HG3 0.04 -0.00 -0.02 -0.04 2.56 2.54 1paoA19 MET 136 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 1paoA19 PHE 137 H 0.18 0.09 -0.36 -0.55 8.34 7.69 1paoA19 PHE 137 HA 0.00 0.04 0.59 -0.75 4.62 4.50 1paoA19 PHE 137 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 1paoA19 PHE 137 HB3 0.00 -0.11 0.22 -0.04 3.06 3.13 1paoA19 PHE 137 HD2 0.00 -0.04 -0.14 -0.04 7.28 7.06 1paoA19 PHE 137 HE2 0.00 0.07 -0.04 -0.04 7.38 7.38 1paoA19 PHE 137 HZ 0.00 0.05 0.04 -0.04 7.32 7.37 1paoA19 THR 138 H -0.41 0.12 0.08 -0.55 8.28 7.52 1paoA19 THR 138 HA -0.03 0.21 0.76 -0.75 4.39 4.57 1paoA19 THR 138 HB -0.10 0.02 0.02 -0.04 4.32 4.22 1paoA19 THR 138 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.10 1paoA19 PRO 139 HA 0.15 0.08 0.29 -0.51 4.44 4.45 1paoA19 PRO 139 HB2 0.06 -0.04 0.04 -0.04 2.28 2.29 1paoA19 PRO 139 HB3 0.13 0.18 0.11 -0.04 2.02 2.41 1paoA19 PRO 139 HG2 0.10 0.04 0.05 -0.04 2.03 2.17 1paoA19 PRO 139 HG3 0.25 0.02 0.01 -0.04 2.03 2.27 1paoA19 PRO 139 HD2 0.05 0.07 0.19 -0.04 3.68 3.94 1paoA19 PRO 139 HD3 0.16 0.44 0.03 -0.04 3.65 4.24 1paoA19 LYS 140 H -0.02 0.16 -0.19 -0.55 8.42 7.82 1paoA19 LYS 140 HA -0.01 -0.01 0.42 -0.75 4.32 3.96 1paoA19 LYS 140 HB2 -0.02 0.03 0.09 -0.04 1.87 1.92 1paoA19 LYS 140 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.76 1paoA19 LYS 140 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.41 1paoA19 LYS 140 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1paoA19 LYS 140 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 1paoA19 LYS 140 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1paoA19 LYS 140 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1paoA19 LYS 140 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1paoA19 GLY 141 H -0.03 0.13 0.08 -0.55 8.43 8.07 1paoA19 GLY 141 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 1paoA19 GLY 141 HA3 -0.06 0.17 0.66 -0.51 4.01 4.27 1paoA19 CYS 142 H -0.11 0.26 -0.46 -0.55 8.50 7.64 1paoA19 CYS 142 HA -0.05 0.12 0.78 -0.75 4.58 4.67 1paoA19 CYS 142 HB2 -0.31 0.00 -0.04 -0.04 2.97 2.59 1paoA19 CYS 142 HB3 -0.57 0.09 0.10 -0.04 2.97 2.56 1paoA19 ASP 143 H 0.09 0.21 0.06 -0.55 8.40 8.21 1paoA19 ASP 143 HA 0.07 0.07 0.72 -0.75 4.63 4.73 1paoA19 ASP 143 HB2 0.27 -0.06 0.07 -0.04 2.71 2.95 1paoA19 ASP 143 HB3 0.10 -0.01 -0.01 -0.04 2.70 2.74 1paoA19 ASN 144 H 0.05 0.13 -0.04 -0.55 8.53 8.12 1paoA19 ASN 144 HA 0.07 0.14 0.47 -0.75 4.76 4.69 1paoA19 ASN 144 HB2 0.02 0.05 -0.27 -0.04 2.88 2.64 1paoA19 ASN 144 HB3 0.02 0.02 -0.00 -0.04 2.79 2.79 1paoA19 ASN 144 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1paoA19 ASN 144 HD22 0.01 0.01 -0.03 -0.04 7.74 7.70