============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 7.300 -3.729 -3.355 -99.200 -91.000 TYR 9 0.840 -7.855 -7.189 17.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bqzB1 ARG 17 HA -0.03 -0.08 0.20 -0.75 4.34 3.67 2bqzB1 ARG 17 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 2bqzB1 ARG 17 HB3 -0.05 0.04 0.03 -0.04 1.80 1.78 2bqzB1 ARG 17 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 2bqzB1 ARG 17 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.62 2bqzB1 ARG 17 HD2 -0.05 0.02 0.04 -0.04 3.22 3.19 2bqzB1 ARG 17 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.19 2bqzB1 HIS 18 H -0.32 0.15 0.14 -0.55 8.41 7.83 2bqzB1 HIS 18 HA 0.00 0.13 0.32 -0.75 4.63 4.32 2bqzB1 HIS 18 HB2 0.00 -0.02 0.19 -0.04 3.26 3.39 2bqzB1 HIS 18 HB3 0.00 0.07 0.03 -0.04 3.20 3.25 2bqzB1 HIS 18 HD2 0.00 0.01 -0.08 -0.04 6.97 6.85 2bqzB1 HIS 18 HE1 0.00 -0.04 -0.07 -0.04 7.75 7.60 2bqzB1 ARG 19 H 0.16 0.19 0.06 -0.55 8.46 8.31 2bqzB1 ARG 19 HA -0.02 0.20 0.56 -0.75 4.34 4.32 2bqzB1 ARG 19 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 2bqzB1 ARG 19 HB3 -0.01 0.05 -0.06 -0.04 1.80 1.74 2bqzB1 ARG 19 HG2 0.05 -0.05 0.00 -0.04 1.67 1.63 2bqzB1 ARG 19 HG3 0.04 0.08 0.01 -0.04 1.67 1.76 2bqzB1 ARG 19 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2bqzB1 ARG 19 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 2bqzB1 VAL 21 HA 0.02 -0.10 0.26 -0.75 4.13 3.56 2bqzB1 VAL 21 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 2bqzB1 VAL 21 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 2bqzB1 VAL 21 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 2bqzB1 LEU 22 H 0.01 0.06 0.10 -0.55 8.37 7.99 2bqzB1 LEU 22 HA 0.01 0.16 0.90 -0.75 4.35 4.66 2bqzB1 LEU 22 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2bqzB1 LEU 22 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 2bqzB1 LEU 22 HG 0.01 -0.06 -0.50 -0.04 1.64 1.05 2bqzB1 LEU 22 HD13 0.01 -0.01 0.00 -0.04 0.93 0.88 2bqzB1 LEU 22 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2bqzB1 ARG 23 H 0.01 0.23 0.11 -0.55 8.46 8.26 2bqzB1 ARG 23 HA 0.02 0.10 0.87 -0.75 4.34 4.58 2bqzB1 ARG 23 HB2 0.01 0.04 0.07 -0.04 1.90 1.97 2bqzB1 ARG 23 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2bqzB1 ARG 23 HG2 0.01 0.01 -0.35 -0.04 1.67 1.30 2bqzB1 ARG 23 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 2bqzB1 ARG 23 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 2bqzB1 ARG 23 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2bqzB1 ASP 24 H 0.03 0.13 0.09 -0.55 8.40 8.10 2bqzB1 ASP 24 HA 0.05 -0.08 0.35 -0.75 4.63 4.20 2bqzB1 ASP 24 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2bqzB1 ASP 24 HB3 0.03 0.05 0.05 -0.04 2.70 2.79 2bqzB1 ASN 25 H 0.05 0.07 -0.02 -0.55 8.53 8.10 2bqzB1 ASN 25 HA 0.04 0.18 0.69 -0.75 4.76 4.92 2bqzB1 ASN 25 HB2 0.00 -0.03 0.23 -0.04 2.88 3.04 2bqzB1 ASN 25 HB3 0.01 0.10 0.10 -0.04 2.79 2.96 2bqzB1 ASN 25 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.89 2bqzB1 ASN 25 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 2bqzB1 TYR 26 H 0.17 0.14 -0.09 -0.55 8.29 7.96 2bqzB1 TYR 26 HA 0.00 0.09 0.10 -0.75 4.56 3.99 2bqzB1 TYR 26 HB2 0.00 -0.02 0.07 -0.04 3.06 3.06 2bqzB1 TYR 26 HB3 0.00 0.04 0.05 -0.04 2.98 3.04 2bqzB1 TYR 26 HD2 0.00 -0.02 0.01 -0.04 7.15 7.10 2bqzB1 TYR 26 HE2 0.00 0.00 0.00 -0.04 6.85 6.82