============================================================================= 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 1.850 1.118 0.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paoA1 ALA 128 H 0.01 0.11 0.04 -0.55 8.40 8.01 1paoA1 ALA 128 HA 0.02 -0.06 0.22 -0.75 4.34 3.76 1paoA1 ALA 128 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1paoA1 CYS 129 H 0.03 0.13 0.09 -0.55 8.50 8.20 1paoA1 CYS 129 HA 0.05 0.12 0.66 -0.75 4.58 4.64 1paoA1 CYS 129 HB2 0.08 0.01 0.04 -0.04 2.97 3.06 1paoA1 CYS 129 HB3 0.03 0.04 0.02 -0.04 2.97 3.01 1paoA1 LYS 130 H 0.09 0.13 0.12 -0.55 8.42 8.21 1paoA1 LYS 130 HA 0.04 0.09 0.56 -0.75 4.32 4.26 1paoA1 LYS 130 HB2 0.08 -0.01 0.09 -0.04 1.87 1.99 1paoA1 LYS 130 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 1paoA1 LYS 130 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 1paoA1 LYS 130 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 1paoA1 LYS 130 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1paoA1 LYS 130 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1paoA1 LYS 130 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 1paoA1 LYS 130 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1paoA1 SER 131 H 0.01 0.17 0.08 -0.55 8.46 8.18 1paoA1 SER 131 HA 0.03 0.06 0.48 -0.75 4.49 4.32 1paoA1 SER 131 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.94 1paoA1 SER 131 HB3 0.02 0.06 0.03 -0.04 3.93 4.01 1paoA1 THR 132 H -0.52 0.33 0.00 -0.55 8.28 7.55 1paoA1 THR 132 HA -0.25 0.13 0.64 -0.75 4.39 4.15 1paoA1 THR 132 HB -0.37 0.02 -0.01 -0.04 4.32 3.92 1paoA1 THR 132 HG23 -0.17 -0.00 -0.08 -0.04 1.22 0.93 1paoA1 GLN 133 H -0.26 0.17 -0.04 -0.55 8.47 7.79 1paoA1 GLN 133 HA -0.29 0.07 0.45 -0.75 4.36 3.83 1paoA1 GLN 133 HB2 -0.07 -0.00 0.15 -0.04 2.15 2.20 1paoA1 GLN 133 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1paoA1 GLN 133 HG2 0.14 0.02 -0.03 -0.04 2.40 2.48 1paoA1 GLN 133 HG3 -0.06 -0.08 -0.05 -0.04 2.39 2.16 1paoA1 GLN 133 HE21 0.09 0.01 0.03 -0.04 6.97 7.06 1paoA1 GLN 133 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1paoA1 ASP 134 H -0.06 0.23 0.27 -0.55 8.40 8.30 1paoA1 ASP 134 HA -0.01 0.19 0.74 -0.75 4.63 4.79 1paoA1 ASP 134 HB2 -0.02 0.01 0.02 -0.04 2.71 2.67 1paoA1 ASP 134 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 1paoA1 PRO 135 HA 0.04 0.12 0.43 -0.51 4.44 4.52 1paoA1 PRO 135 HB2 0.02 -0.00 0.09 -0.04 2.28 2.34 1paoA1 PRO 135 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1paoA1 PRO 135 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 1paoA1 PRO 135 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1paoA1 PRO 135 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1paoA1 PRO 135 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1paoA1 MET 136 H 0.05 0.05 -0.12 -0.55 8.47 7.91 1paoA1 MET 136 HA 0.04 0.12 0.58 -0.75 4.52 4.51 1paoA1 MET 136 HB2 0.06 -0.02 0.03 -0.04 2.15 2.17 1paoA1 MET 136 HB3 0.05 0.02 0.05 -0.04 2.03 2.10 1paoA1 MET 136 HG2 0.02 0.04 0.01 -0.04 2.63 2.66 1paoA1 MET 136 HG3 0.03 -0.05 0.01 -0.04 2.56 2.51 1paoA1 MET 136 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1paoA1 PHE 137 H 0.18 0.08 -0.36 -0.55 8.34 7.68 1paoA1 PHE 137 HA 0.00 0.05 0.60 -0.75 4.62 4.52 1paoA1 PHE 137 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 1paoA1 PHE 137 HB3 0.00 -0.14 0.23 -0.04 3.06 3.11 1paoA1 PHE 137 HD2 0.00 -0.04 -0.13 -0.04 7.28 7.07 1paoA1 PHE 137 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 1paoA1 PHE 137 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1paoA1 THR 138 H -0.41 0.13 0.12 -0.55 8.28 7.57 1paoA1 THR 138 HA -0.04 0.23 0.80 -0.75 4.39 4.63 1paoA1 THR 138 HB -0.08 0.08 0.02 -0.04 4.32 4.29 1paoA1 THR 138 HG23 -0.18 0.01 0.10 -0.04 1.22 1.12 1paoA1 PRO 139 HA 0.09 -0.07 0.40 -0.51 4.44 4.35 1paoA1 PRO 139 HB2 0.05 0.03 0.01 -0.04 2.28 2.34 1paoA1 PRO 139 HB3 0.12 0.13 0.16 -0.04 2.02 2.39 1paoA1 PRO 139 HG2 0.10 0.05 0.05 -0.04 2.03 2.19 1paoA1 PRO 139 HG3 0.26 -0.03 0.01 -0.04 2.03 2.23 1paoA1 PRO 139 HD2 0.05 0.09 0.20 -0.04 3.68 3.97 1paoA1 PRO 139 HD3 0.16 0.41 0.05 -0.04 3.65 4.24 1paoA1 LYS 140 H -0.05 0.10 -0.43 -0.55 8.42 7.48 1paoA1 LYS 140 HA -0.02 0.02 0.38 -0.75 4.32 3.95 1paoA1 LYS 140 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1paoA1 LYS 140 HB3 -0.03 0.04 -0.01 -0.04 1.79 1.74 1paoA1 LYS 140 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1paoA1 LYS 140 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1paoA1 LYS 140 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1paoA1 LYS 140 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1paoA1 LYS 140 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1paoA1 LYS 140 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1paoA1 GLY 141 H -0.02 0.17 0.08 -0.55 8.43 8.11 1paoA1 GLY 141 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 1paoA1 GLY 141 HA3 -0.04 0.16 0.64 -0.51 4.01 4.26 1paoA1 CYS 142 H -0.05 0.23 -0.57 -0.55 8.50 7.56 1paoA1 CYS 142 HA 0.02 0.15 0.76 -0.75 4.58 4.76 1paoA1 CYS 142 HB2 -0.08 0.03 -0.09 -0.04 2.97 2.80 1paoA1 CYS 142 HB3 -0.04 -0.03 0.04 -0.04 2.97 2.91 1paoA1 ASP 143 H 0.12 0.14 0.05 -0.55 8.40 8.16 1paoA1 ASP 143 HA 0.07 0.14 0.69 -0.75 4.63 4.77 1paoA1 ASP 143 HB2 0.18 -0.03 0.19 -0.04 2.71 3.02 1paoA1 ASP 143 HB3 0.08 0.02 0.09 -0.04 2.70 2.85 1paoA1 ASN 144 H 0.03 0.39 -0.19 -0.55 8.53 8.22 1paoA1 ASN 144 HA 0.02 0.19 0.56 -0.75 4.76 4.78 1paoA1 ASN 144 HB2 0.01 -0.04 -0.18 -0.04 2.88 2.62 1paoA1 ASN 144 HB3 0.01 0.07 -0.08 -0.04 2.79 2.75 1paoA1 ASN 144 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 1paoA1 ASN 144 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71