============================================================================= 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 4.912 -2.177 -1.535 -99.200 -91.000 HIS 6 0.900 1.355 -1.087 -5.461 -99.200 -91.000 PHE 8 1.000 -0.575 8.212 -8.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9vA18 ASP 1 HA 0.02 -0.02 0.12 -0.75 4.63 4.00 1n9vA18 ASP 1 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 1n9vA18 ASP 1 HB3 0.01 -0.00 0.14 -0.04 2.70 2.80 1n9vA18 ARG 2 H 0.01 0.24 -0.01 -0.55 8.46 8.14 1n9vA18 ARG 2 HA -0.01 0.11 0.39 -0.75 4.34 4.08 1n9vA18 ARG 2 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 1n9vA18 ARG 2 HB3 0.00 0.01 0.15 -0.04 1.80 1.93 1n9vA18 ARG 2 HG2 -0.00 0.01 0.07 -0.04 1.67 1.71 1n9vA18 ARG 2 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.60 1n9vA18 ARG 2 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1n9vA18 ARG 2 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 1n9vA18 VAL 3 H 0.04 0.34 -0.67 -0.55 8.24 7.41 1n9vA18 VAL 3 HA 0.05 0.18 0.81 -0.75 4.13 4.42 1n9vA18 VAL 3 HB 0.07 0.01 -0.04 -0.04 2.12 2.11 1n9vA18 VAL 3 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.93 1n9vA18 VAL 3 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1n9vA18 TYR 4 H 0.09 0.21 -0.05 -0.55 8.29 7.99 1n9vA18 TYR 4 HA 0.03 0.14 0.69 -0.75 4.56 4.67 1n9vA18 TYR 4 HB2 0.03 0.09 -0.16 -0.04 3.06 2.97 1n9vA18 TYR 4 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 1n9vA18 TYR 4 HD2 0.06 0.03 -0.00 -0.04 7.15 7.19 1n9vA18 TYR 4 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.85 1n9vA18 ILE 5 H -0.04 0.29 0.03 -0.55 8.25 7.97 1n9vA18 ILE 5 HA -0.41 0.15 0.87 -0.75 4.18 4.04 1n9vA18 ILE 5 HB -0.08 0.02 0.05 -0.04 1.89 1.83 1n9vA18 ILE 5 HG12 -0.06 -0.12 -0.17 -0.04 1.49 1.10 1n9vA18 ILE 5 HG13 -0.07 0.01 -0.07 -0.04 1.21 1.04 1n9vA18 ILE 5 HG23 -0.14 -0.00 -0.11 -0.04 0.93 0.63 1n9vA18 ILE 5 HD13 -0.14 0.05 -0.12 -0.04 0.88 0.63 1n9vA18 HIS 6 H -0.83 0.20 -0.02 -0.55 8.41 7.21 1n9vA18 HIS 6 HA -0.02 0.25 0.81 -0.75 4.63 4.91 1n9vA18 HIS 6 HB2 0.02 -0.02 0.09 -0.04 3.26 3.30 1n9vA18 HIS 6 HB3 -0.08 0.06 -0.10 -0.04 3.20 3.05 1n9vA18 HIS 6 HD2 -0.93 0.06 -0.11 -0.04 6.97 5.94 1n9vA18 HIS 6 HE1 -0.03 0.00 0.05 -0.04 7.75 7.73 1n9vA18 PRO 7 HA -0.03 0.10 0.58 -0.51 4.44 4.58 1n9vA18 PRO 7 HB2 0.01 0.04 0.16 -0.04 2.28 2.45 1n9vA18 PRO 7 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 1n9vA18 PRO 7 HG2 0.11 0.05 0.04 -0.04 2.03 2.18 1n9vA18 PRO 7 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 1n9vA18 PRO 7 HD2 0.08 0.15 -0.02 -0.04 3.68 3.85 1n9vA18 PRO 7 HD3 -0.04 0.08 -0.44 -0.04 3.65 3.21 1n9vA18 PHE 8 H 0.19 0.44 -0.20 -0.55 8.34 8.22 1n9vA18 PHE 8 HA 0.02 0.13 0.31 -0.75 4.62 4.32 1n9vA18 PHE 8 HB2 0.04 -0.04 -0.39 -0.04 3.15 2.72 1n9vA18 PHE 8 HB3 0.04 0.00 -0.03 -0.04 3.06 3.03 1n9vA18 PHE 8 HD2 0.01 0.06 -0.04 -0.04 7.28 7.27 1n9vA18 PHE 8 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 1n9vA18 PHE 8 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27