============================================================================= 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 -3.684 5.047 -11.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zkkE1 LYS 16 HA 0.01 -0.04 0.16 -0.75 4.32 3.70 1zkkE1 ARG 17 H -0.00 0.24 0.12 -0.55 8.46 8.26 1zkkE1 ARG 17 HA -0.03 0.10 0.84 -0.75 4.34 4.50 1zkkE1 ARG 17 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.88 1zkkE1 ARG 17 HB3 -0.09 0.10 0.03 -0.04 1.80 1.80 1zkkE1 ARG 17 HG2 -0.05 0.01 -0.02 -0.04 1.67 1.56 1zkkE1 ARG 17 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.47 1zkkE1 ARG 17 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1zkkE1 ARG 17 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.15 1zkkE1 HIS 18 H -0.19 0.11 0.17 -0.55 8.41 7.95 1zkkE1 HIS 18 HA 0.00 0.19 0.86 -0.75 4.63 4.92 1zkkE1 HIS 18 HB2 0.00 -0.01 0.17 -0.04 3.26 3.37 1zkkE1 HIS 18 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 1zkkE1 HIS 18 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 1zkkE1 HIS 18 HE1 0.00 -0.05 -0.14 -0.04 7.75 7.52 1zkkE1 ARG 19 H 0.15 0.14 0.14 -0.55 8.46 8.34 1zkkE1 ARG 19 HA -0.03 0.20 0.87 -0.75 4.34 4.62 1zkkE1 ARG 19 HB2 0.04 -0.04 -0.04 -0.04 1.90 1.83 1zkkE1 ARG 19 HB3 0.03 0.12 0.01 -0.04 1.80 1.91 1zkkE1 ARG 19 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 1zkkE1 ARG 19 HG3 -0.00 -0.00 -0.31 -0.04 1.67 1.31 1zkkE1 ARG 19 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.12 1zkkE1 ARG 19 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1zkkE1 LYS 20 H 0.03 0.22 0.17 -0.55 8.42 8.29 1zkkE1 LYS 20 HA 0.07 0.15 0.63 -0.75 4.32 4.41 1zkkE1 LYS 20 HB2 0.03 -0.01 0.11 -0.04 1.87 1.97 1zkkE1 LYS 20 HB3 0.04 0.00 0.04 -0.04 1.79 1.82 1zkkE1 LYS 20 HG2 0.09 0.04 0.02 -0.04 1.46 1.58 1zkkE1 LYS 20 HG3 0.12 -0.02 -0.24 -0.04 1.46 1.28 1zkkE1 LYS 20 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1zkkE1 LYS 20 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 1zkkE1 LYS 20 HE2 0.09 0.01 -0.03 -0.04 2.99 3.02 1zkkE1 LYS 20 HE3 0.09 0.01 -0.06 -0.04 2.99 3.00 1zkkE1 VAL 21 H 0.03 0.26 0.03 -0.55 8.24 8.01 1zkkE1 VAL 21 HA 0.01 0.15 0.85 -0.75 4.13 4.39 1zkkE1 VAL 21 HB 0.02 -0.02 -0.02 -0.04 2.12 2.06 1zkkE1 VAL 21 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 1zkkE1 VAL 21 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 1zkkE1 LEU 22 H 0.01 0.15 0.11 -0.55 8.37 8.09 1zkkE1 LEU 22 HA 0.01 0.05 0.62 -0.75 4.35 4.28 1zkkE1 LEU 22 HB2 0.01 0.01 0.10 -0.04 1.64 1.71 1zkkE1 LEU 22 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1zkkE1 LEU 22 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 1zkkE1 LEU 22 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 1zkkE1 LEU 22 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1zkkE1 ARG 23 H 0.00 0.13 0.10 -0.55 8.46 8.14 1zkkE1 ARG 23 HA 0.00 0.23 0.66 -0.75 4.34 4.48 1zkkE1 ARG 23 HB2 0.00 0.00 0.07 -0.04 1.90 1.93 1zkkE1 ARG 23 HB3 0.00 0.01 0.04 -0.04 1.80 1.82 1zkkE1 ARG 23 HG2 0.00 0.04 -0.18 -0.04 1.67 1.49 1zkkE1 ARG 23 HG3 0.01 0.13 -0.31 -0.04 1.67 1.45 1zkkE1 ARG 23 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1zkkE1 ARG 23 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16