============================================================================= 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 5.339 -1.602 -1.415 -99.200 -91.000 HIS 6 0.900 1.694 -0.901 -5.427 -99.200 -91.000 PHE 8 1.000 -0.826 8.245 -8.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9vA4 ASP 1 HA 0.02 -0.02 0.12 -0.75 4.63 4.00 1n9vA4 ASP 1 HB2 -0.01 0.01 0.00 -0.04 2.71 2.68 1n9vA4 ASP 1 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 1n9vA4 ARG 2 H 0.01 0.24 -0.01 -0.55 8.46 8.15 1n9vA4 ARG 2 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1n9vA4 ARG 2 HB2 -0.00 0.02 0.03 -0.04 1.90 1.91 1n9vA4 ARG 2 HB3 0.00 0.01 0.15 -0.04 1.80 1.93 1n9vA4 ARG 2 HG2 -0.00 0.00 0.07 -0.04 1.67 1.70 1n9vA4 ARG 2 HG3 -0.02 -0.00 -0.00 -0.04 1.67 1.61 1n9vA4 ARG 2 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1n9vA4 ARG 2 HD3 -0.00 0.00 0.03 -0.04 3.22 3.20 1n9vA4 VAL 3 H 0.05 0.30 -0.61 -0.55 8.24 7.42 1n9vA4 VAL 3 HA 0.05 0.17 0.79 -0.75 4.13 4.40 1n9vA4 VAL 3 HB 0.07 0.01 -0.03 -0.04 2.12 2.13 1n9vA4 VAL 3 HG13 0.06 0.00 -0.06 -0.04 0.97 0.93 1n9vA4 VAL 3 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1n9vA4 TYR 4 H 0.10 0.18 -0.08 -0.55 8.29 7.93 1n9vA4 TYR 4 HA 0.03 0.15 0.68 -0.75 4.56 4.67 1n9vA4 TYR 4 HB2 0.03 0.08 -0.25 -0.04 3.06 2.88 1n9vA4 TYR 4 HB3 0.03 -0.02 0.07 -0.04 2.98 3.01 1n9vA4 TYR 4 HD2 0.07 0.03 0.02 -0.04 7.15 7.22 1n9vA4 TYR 4 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 1n9vA4 ILE 5 H -0.08 0.27 0.01 -0.55 8.25 7.90 1n9vA4 ILE 5 HA -0.38 0.16 0.89 -0.75 4.18 4.10 1n9vA4 ILE 5 HB -0.08 0.01 0.06 -0.04 1.89 1.84 1n9vA4 ILE 5 HG12 -0.05 -0.14 -0.14 -0.04 1.49 1.12 1n9vA4 ILE 5 HG13 -0.06 0.01 -0.07 -0.04 1.21 1.05 1n9vA4 ILE 5 HG23 -0.14 -0.00 -0.10 -0.04 0.93 0.65 1n9vA4 ILE 5 HD13 -0.11 0.05 -0.12 -0.04 0.88 0.65 1n9vA4 HIS 6 H -0.81 0.20 -0.02 -0.55 8.41 7.24 1n9vA4 HIS 6 HA -0.05 0.22 0.79 -0.75 4.63 4.83 1n9vA4 HIS 6 HB2 -0.04 0.00 0.08 -0.04 3.26 3.26 1n9vA4 HIS 6 HB3 -0.23 0.03 -0.10 -0.04 3.20 2.85 1n9vA4 HIS 6 HD2 -0.93 0.03 -0.11 -0.04 6.97 5.92 1n9vA4 HIS 6 HE1 -0.03 -0.00 0.05 -0.04 7.75 7.72 1n9vA4 PRO 7 HA -0.05 0.12 0.60 -0.51 4.44 4.60 1n9vA4 PRO 7 HB2 -0.07 0.02 0.16 -0.04 2.28 2.34 1n9vA4 PRO 7 HB3 -0.07 0.00 0.05 -0.04 2.02 1.97 1n9vA4 PRO 7 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1n9vA4 PRO 7 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1n9vA4 PRO 7 HD2 0.07 0.13 -0.02 -0.04 3.68 3.81 1n9vA4 PRO 7 HD3 -0.06 0.08 -0.46 -0.04 3.65 3.18 1n9vA4 PHE 8 H 0.17 0.73 -0.12 -0.55 8.34 8.56 1n9vA4 PHE 8 HA 0.01 0.12 0.26 -0.75 4.62 4.26 1n9vA4 PHE 8 HB2 0.03 -0.04 -0.41 -0.04 3.15 2.69 1n9vA4 PHE 8 HB3 0.02 -0.00 -0.03 -0.04 3.06 3.01 1n9vA4 PHE 8 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.20 1n9vA4 PHE 8 HE2 0.00 -0.02 0.00 -0.04 7.38 7.33 1n9vA4 PHE 8 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27