============================================================================= 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 21.633 6.364 21.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ij1B1 ARG 17 HA -0.12 -0.04 0.20 -0.75 4.34 3.63 3ij1B1 ARG 17 HB2 -0.25 -0.01 0.05 -0.04 1.90 1.65 3ij1B1 ARG 17 HB3 -0.86 -0.06 0.08 -0.04 1.80 0.93 3ij1B1 ARG 17 HG2 -0.27 0.02 -0.29 -0.04 1.67 1.08 3ij1B1 ARG 17 HG3 -0.18 -0.02 -0.02 -0.04 1.67 1.42 3ij1B1 ARG 17 HD2 -0.85 -0.00 -0.03 -0.04 3.22 2.29 3ij1B1 ARG 17 HD3 -0.16 -0.00 -0.05 -0.04 3.22 2.97 3ij1B1 HIS 18 H -0.14 0.17 0.06 -0.55 8.41 7.95 3ij1B1 HIS 18 HA 0.00 0.11 0.68 -0.75 4.63 4.66 3ij1B1 HIS 18 HB2 0.00 0.03 0.05 -0.04 3.26 3.30 3ij1B1 HIS 18 HB3 0.00 -0.00 0.02 -0.04 3.20 3.17 3ij1B1 HIS 18 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.92 3ij1B1 HIS 18 HE1 0.00 -0.00 0.04 -0.04 7.75 7.74 3ij1B1 ARG 19 H 0.06 0.15 0.10 -0.55 8.46 8.22 3ij1B1 ARG 19 HA 0.05 0.14 0.42 -0.75 4.34 4.19 3ij1B1 ARG 19 HB2 0.02 -0.07 -0.09 -0.04 1.90 1.72 3ij1B1 ARG 19 HB3 0.02 0.28 0.01 -0.04 1.80 2.08 3ij1B1 ARG 19 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.53 3ij1B1 ARG 19 HG3 0.02 0.03 -0.03 -0.04 1.67 1.65 3ij1B1 ARG 19 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.12 3ij1B1 ARG 19 HD3 0.01 -0.09 0.01 -0.04 3.22 3.11 3ij1B1 VAL 21 HA 0.01 -0.07 0.32 -0.75 4.13 3.63 3ij1B1 VAL 21 HB 0.01 0.01 0.05 -0.04 2.12 2.15 3ij1B1 VAL 21 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 3ij1B1 VAL 21 HG23 0.01 0.00 -0.10 -0.04 0.95 0.81 3ij1B1 LEU 22 H 0.01 0.05 0.08 -0.55 8.37 7.96 3ij1B1 LEU 22 HA 0.01 0.02 0.45 -0.75 4.35 4.07 3ij1B1 LEU 22 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 3ij1B1 LEU 22 HB3 0.00 0.09 -0.04 -0.04 1.64 1.66 3ij1B1 LEU 22 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3ij1B1 LEU 22 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 3ij1B1 LEU 22 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 3ij1B1 ARG 23 H 0.00 0.05 0.08 -0.55 8.46 8.04 3ij1B1 ARG 23 HA 0.00 0.17 0.18 -0.75 4.34 3.93 3ij1B1 ARG 23 HB2 0.00 0.05 0.09 -0.04 1.90 2.00 3ij1B1 ARG 23 HB3 0.00 -0.02 0.08 -0.04 1.80 1.83 3ij1B1 ARG 23 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 3ij1B1 ARG 23 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 3ij1B1 ARG 23 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 3ij1B1 ARG 23 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18