============================================================================= 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 4.873 -2.174 -1.595 -99.200 -91.000 HIS 6 0.900 1.334 -1.043 -5.505 -99.200 -91.000 PHE 8 1.000 -0.734 8.240 -8.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9vA16 ASP 1 HA 0.03 -0.02 0.12 -0.75 4.63 4.00 1n9vA16 ASP 1 HB2 -0.00 0.01 0.01 -0.04 2.71 2.70 1n9vA16 ASP 1 HB3 0.02 0.00 0.14 -0.04 2.70 2.82 1n9vA16 ARG 2 H 0.01 0.23 -0.01 -0.55 8.46 8.14 1n9vA16 ARG 2 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1n9vA16 ARG 2 HB2 -0.01 0.02 0.04 -0.04 1.90 1.91 1n9vA16 ARG 2 HB3 0.00 0.01 0.16 -0.04 1.80 1.93 1n9vA16 ARG 2 HG2 -0.01 0.01 0.06 -0.04 1.67 1.69 1n9vA16 ARG 2 HG3 -0.02 -0.00 -0.01 -0.04 1.67 1.60 1n9vA16 ARG 2 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.21 1n9vA16 ARG 2 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1n9vA16 VAL 3 H 0.05 0.34 -0.66 -0.55 8.24 7.42 1n9vA16 VAL 3 HA 0.05 0.18 0.82 -0.75 4.13 4.43 1n9vA16 VAL 3 HB 0.07 0.01 -0.04 -0.04 2.12 2.12 1n9vA16 VAL 3 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.93 1n9vA16 VAL 3 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 1n9vA16 TYR 4 H 0.10 0.22 -0.05 -0.55 8.29 8.01 1n9vA16 TYR 4 HA 0.04 0.14 0.70 -0.75 4.56 4.68 1n9vA16 TYR 4 HB2 0.03 0.08 -0.17 -0.04 3.06 2.96 1n9vA16 TYR 4 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 1n9vA16 TYR 4 HD2 0.07 0.02 0.02 -0.04 7.15 7.22 1n9vA16 TYR 4 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.88 1n9vA16 ILE 5 H -0.10 0.28 0.03 -0.55 8.25 7.91 1n9vA16 ILE 5 HA -0.41 0.16 0.87 -0.75 4.18 4.04 1n9vA16 ILE 5 HB -0.10 0.01 0.05 -0.04 1.89 1.80 1n9vA16 ILE 5 HG12 -0.06 -0.13 -0.17 -0.04 1.49 1.09 1n9vA16 ILE 5 HG13 -0.07 0.00 -0.07 -0.04 1.21 1.03 1n9vA16 ILE 5 HG23 -0.16 0.00 -0.13 -0.04 0.93 0.60 1n9vA16 ILE 5 HD13 -0.12 0.05 -0.11 -0.04 0.88 0.66 1n9vA16 HIS 6 H -0.85 0.21 -0.02 -0.55 8.41 7.21 1n9vA16 HIS 6 HA -0.05 0.21 0.81 -0.75 4.63 4.85 1n9vA16 HIS 6 HB2 -0.01 0.02 0.09 -0.04 3.26 3.31 1n9vA16 HIS 6 HB3 -0.17 0.02 -0.07 -0.04 3.20 2.94 1n9vA16 HIS 6 HD2 -0.93 0.02 -0.11 -0.04 6.97 5.91 1n9vA16 HIS 6 HE1 -0.02 -0.01 0.05 -0.04 7.75 7.73 1n9vA16 PRO 7 HA -0.08 0.13 0.65 -0.51 4.44 4.63 1n9vA16 PRO 7 HB2 -0.12 0.02 0.17 -0.04 2.28 2.31 1n9vA16 PRO 7 HB3 -0.10 0.01 0.06 -0.04 2.02 1.94 1n9vA16 PRO 7 HG2 -0.03 0.03 0.02 -0.04 2.03 2.00 1n9vA16 PRO 7 HG3 -0.06 0.03 -0.01 -0.04 2.03 1.95 1n9vA16 PRO 7 HD2 0.05 0.13 -0.01 -0.04 3.68 3.81 1n9vA16 PRO 7 HD3 -0.08 0.09 -0.44 -0.04 3.65 3.19 1n9vA16 PHE 8 H 0.17 0.75 -0.48 -0.55 8.34 8.23 1n9vA16 PHE 8 HA 0.02 0.13 0.27 -0.75 4.62 4.29 1n9vA16 PHE 8 HB2 0.03 -0.04 -0.34 -0.04 3.15 2.75 1n9vA16 PHE 8 HB3 0.03 0.00 -0.02 -0.04 3.06 3.02 1n9vA16 PHE 8 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1n9vA16 PHE 8 HE2 0.00 -0.02 0.00 -0.04 7.38 7.33 1n9vA16 PHE 8 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27