============================================================================= 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 3 0.900 -41.160 26.045 -12.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dm1H1 LYS 159 HA -0.09 -0.10 0.20 -0.75 4.32 3.57 3dm1H1 LYS 159 HB2 -0.09 -0.01 0.02 -0.04 1.87 1.75 3dm1H1 LYS 159 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 3dm1H1 LYS 159 HG2 -0.42 -0.02 -0.11 -0.04 1.46 0.88 3dm1H1 LYS 159 HG3 -0.86 -0.03 -0.53 -0.04 1.46 0.00 3dm1H1 LYS 159 HD2 -0.19 -0.04 -0.04 -0.04 1.69 1.38 3dm1H1 LYS 159 HD3 -0.15 -0.03 -0.03 -0.04 1.68 1.44 3dm1H1 LYS 159 HE2 -0.26 -0.04 -0.06 -0.04 2.99 2.59 3dm1H1 LYS 159 HE3 -0.42 0.10 -0.19 -0.04 2.99 2.43 3dm1H1 VAL 160 H -0.10 0.10 0.05 -0.55 8.24 7.75 3dm1H1 VAL 160 HA -0.02 0.10 0.67 -0.75 4.13 4.13 3dm1H1 VAL 160 HB -0.05 -0.04 0.17 -0.04 2.12 2.16 3dm1H1 VAL 160 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 3dm1H1 VAL 160 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 3dm1H1 HIS 161 H 0.10 0.19 0.09 -0.55 8.41 8.24 3dm1H1 HIS 161 HA 0.00 0.10 0.82 -0.75 4.63 4.80 3dm1H1 HIS 161 HB2 0.00 -0.01 0.11 -0.04 3.26 3.32 3dm1H1 HIS 161 HB3 0.00 0.05 0.00 -0.04 3.20 3.21 3dm1H1 HIS 161 HD2 0.00 0.10 -0.02 -0.04 6.97 7.01 3dm1H1 HIS 161 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65 3dm1H1 ARG 162 H 0.07 0.18 0.20 -0.55 8.46 8.36 3dm1H1 ARG 162 HA 0.04 0.16 0.77 -0.75 4.34 4.55 3dm1H1 ARG 162 HB2 0.01 -0.00 0.07 -0.04 1.90 1.94 3dm1H1 ARG 162 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.77 3dm1H1 ARG 162 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 3dm1H1 ARG 162 HG3 0.01 0.06 -0.26 -0.04 1.67 1.44 3dm1H1 ARG 162 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 3dm1H1 ARG 162 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3dm1H1 ALA 163 H 0.02 0.31 0.19 -0.55 8.40 8.37 3dm1H1 ALA 163 HA 0.02 0.09 0.56 -0.75 4.34 4.26 3dm1H1 ALA 163 HB3 0.02 0.04 -0.04 -0.04 1.41 1.38 3dm1H1 ARG 164 H 0.01 0.15 0.04 -0.55 8.46 8.11 3dm1H1 ARG 164 HA 0.01 0.18 0.45 -0.75 4.34 4.22 3dm1H1 ARG 164 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 3dm1H1 ARG 164 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 3dm1H1 ARG 164 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 3dm1H1 ARG 164 HG3 0.00 0.02 0.04 -0.04 1.67 1.70 3dm1H1 ARG 164 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 3dm1H1 ARG 164 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20