============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 4 0.840 5.515 -1.632 -1.171 -99.200 -91.000 HIS 6 0.900 2.048 -0.930 -5.240 -99.200 -91.000 PHE 8 1.000 -0.056 4.285 -12.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9vA2 ASP 1 HA 0.02 -0.02 0.13 -0.75 4.63 4.00 1n9vA2 ASP 1 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 1n9vA2 ASP 1 HB3 0.00 -0.00 0.12 -0.04 2.70 2.77 1n9vA2 ARG 2 H 0.01 0.24 -0.01 -0.55 8.46 8.15 1n9vA2 ARG 2 HA -0.01 0.12 0.44 -0.75 4.34 4.13 1n9vA2 ARG 2 HB2 -0.01 0.02 0.03 -0.04 1.90 1.90 1n9vA2 ARG 2 HB3 0.00 0.01 0.15 -0.04 1.80 1.93 1n9vA2 ARG 2 HG2 -0.00 0.01 0.07 -0.04 1.67 1.71 1n9vA2 ARG 2 HG3 -0.02 -0.00 0.00 -0.04 1.67 1.61 1n9vA2 ARG 2 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1n9vA2 ARG 2 HD3 -0.00 0.00 0.04 -0.04 3.22 3.21 1n9vA2 VAL 3 H 0.04 0.31 -0.58 -0.55 8.24 7.46 1n9vA2 VAL 3 HA 0.05 0.18 0.81 -0.75 4.13 4.42 1n9vA2 VAL 3 HB 0.06 0.01 -0.03 -0.04 2.12 2.13 1n9vA2 VAL 3 HG13 0.06 0.00 -0.06 -0.04 0.97 0.93 1n9vA2 VAL 3 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1n9vA2 TYR 4 H 0.09 0.17 -0.07 -0.55 8.29 7.93 1n9vA2 TYR 4 HA 0.03 0.15 0.68 -0.75 4.56 4.67 1n9vA2 TYR 4 HB2 0.03 0.08 -0.25 -0.04 3.06 2.88 1n9vA2 TYR 4 HB3 0.03 -0.03 0.06 -0.04 2.98 3.00 1n9vA2 TYR 4 HD2 0.06 0.03 0.01 -0.04 7.15 7.21 1n9vA2 TYR 4 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.85 1n9vA2 ILE 5 H -0.06 0.27 0.02 -0.55 8.25 7.93 1n9vA2 ILE 5 HA -0.41 0.15 0.90 -0.75 4.18 4.06 1n9vA2 ILE 5 HB -0.08 0.01 0.07 -0.04 1.89 1.85 1n9vA2 ILE 5 HG12 -0.05 -0.14 -0.14 -0.04 1.49 1.11 1n9vA2 ILE 5 HG13 -0.07 0.01 -0.06 -0.04 1.21 1.05 1n9vA2 ILE 5 HG23 -0.14 -0.00 -0.08 -0.04 0.93 0.67 1n9vA2 ILE 5 HD13 -0.13 0.05 -0.12 -0.04 0.88 0.64 1n9vA2 HIS 6 H -0.82 0.18 -0.02 -0.55 8.41 7.20 1n9vA2 HIS 6 HA -0.06 0.23 0.79 -0.75 4.63 4.83 1n9vA2 HIS 6 HB2 -0.05 -0.00 0.06 -0.04 3.26 3.23 1n9vA2 HIS 6 HB3 -0.20 0.04 -0.13 -0.04 3.20 2.87 1n9vA2 HIS 6 HD2 -1.04 0.04 -0.12 -0.04 6.97 5.80 1n9vA2 HIS 6 HE1 -0.04 -0.00 0.04 -0.04 7.75 7.70 1n9vA2 PRO 7 HA 0.01 0.08 0.51 -0.51 4.44 4.53 1n9vA2 PRO 7 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 1n9vA2 PRO 7 HB3 -0.04 0.01 0.06 -0.04 2.02 2.00 1n9vA2 PRO 7 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1n9vA2 PRO 7 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 1n9vA2 PRO 7 HD2 0.01 0.14 0.00 -0.04 3.68 3.80 1n9vA2 PRO 7 HD3 -0.07 0.05 -0.45 -0.04 3.65 3.14 1n9vA2 PHE 8 H 0.23 0.32 0.23 -0.55 8.34 8.56 1n9vA2 PHE 8 HA 0.02 0.16 0.49 -0.75 4.62 4.53 1n9vA2 PHE 8 HB2 0.04 0.03 0.01 -0.04 3.15 3.19 1n9vA2 PHE 8 HB3 0.06 0.03 0.12 -0.04 3.06 3.23 1n9vA2 PHE 8 HD2 0.02 0.01 0.03 -0.04 7.28 7.29 1n9vA2 PHE 8 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1n9vA2 PHE 8 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28