============================================================================= 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. HIS 2 0.900 -21.519 18.296 -3.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dm1D1 VAL 160 HA -0.06 -0.09 0.21 -0.75 4.13 3.44 3dm1D1 VAL 160 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 3dm1D1 VAL 160 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 3dm1D1 VAL 160 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 3dm1D1 HIS 161 H 0.09 0.07 0.10 -0.55 8.41 8.13 3dm1D1 HIS 161 HA 0.00 0.13 0.47 -0.75 4.63 4.47 3dm1D1 HIS 161 HB2 0.00 -0.05 0.09 -0.04 3.26 3.26 3dm1D1 HIS 161 HB3 0.00 0.08 0.01 -0.04 3.20 3.24 3dm1D1 HIS 161 HD2 0.00 -0.03 0.04 -0.04 6.97 6.94 3dm1D1 HIS 161 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 3dm1D1 ARG 162 H 0.07 0.17 0.22 -0.55 8.46 8.37 3dm1D1 ARG 162 HA 0.04 0.15 0.65 -0.75 4.34 4.43 3dm1D1 ARG 162 HB2 0.02 -0.01 0.06 -0.04 1.90 1.92 3dm1D1 ARG 162 HB3 0.02 0.05 0.12 -0.04 1.80 1.94 3dm1D1 ARG 162 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 3dm1D1 ARG 162 HG3 0.01 0.04 -0.27 -0.04 1.67 1.41 3dm1D1 ARG 162 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 3dm1D1 ARG 162 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3dm1D1 ALA 163 H 0.02 0.24 0.18 -0.55 8.40 8.29 3dm1D1 ALA 163 HA 0.02 0.16 0.81 -0.75 4.34 4.58 3dm1D1 ALA 163 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3dm1D1 ARG 164 H 0.01 0.15 0.04 -0.55 8.46 8.11 3dm1D1 ARG 164 HA 0.01 0.19 0.61 -0.75 4.34 4.39 3dm1D1 THR 166 HA 0.00 -0.05 0.13 -0.75 4.39 3.72 3dm1D1 THR 166 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 3dm1D1 THR 166 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 3dm1D1 MET 167 H 0.00 0.17 0.08 -0.55 8.47 8.17 3dm1D1 MET 167 HA 0.00 0.15 0.93 -0.75 4.52 4.84 3dm1D1 MET 167 HB2 0.00 -0.00 0.22 -0.04 2.15 2.32 3dm1D1 MET 167 HB3 0.00 -0.01 0.10 -0.04 2.03 2.07 3dm1D1 MET 167 HG2 0.00 0.02 0.02 -0.04 2.63 2.62 3dm1D1 MET 167 HG3 0.00 -0.03 -0.06 -0.04 2.56 2.43 3dm1D1 MET 167 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 3dm1D1 SER 168 H 0.00 0.44 0.03 -0.55 8.46 8.38 3dm1D1 SER 168 HA 0.00 0.03 0.19 -0.75 4.49 3.96 3dm1D1 SER 168 HB2 0.00 -0.11 0.13 -0.04 3.95 3.94 3dm1D1 SER 168 HB3 0.00 0.21 0.27 -0.04 3.93 4.37 3dm1D1 LYS 169 H 0.00 0.16 0.04 -0.55 8.42 8.06 3dm1D1 LYS 169 HA 0.00 0.15 0.23 -0.75 4.32 3.95