============================================================================= 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 4.921 -2.150 -1.528 -99.200 -91.000 HIS 6 0.900 1.404 -1.073 -5.463 -99.200 -91.000 PHE 8 1.000 -0.577 8.171 -8.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9vA19 ASP 1 HA 0.02 -0.02 0.12 -0.75 4.63 4.00 1n9vA19 ASP 1 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 1n9vA19 ASP 1 HB3 0.01 -0.00 0.14 -0.04 2.70 2.80 1n9vA19 ARG 2 H 0.01 0.23 -0.01 -0.55 8.46 8.14 1n9vA19 ARG 2 HA -0.02 0.12 0.39 -0.75 4.34 4.08 1n9vA19 ARG 2 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 1n9vA19 ARG 2 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 1n9vA19 ARG 2 HG2 -0.01 0.00 0.06 -0.04 1.67 1.69 1n9vA19 ARG 2 HG3 -0.02 -0.00 -0.01 -0.04 1.67 1.59 1n9vA19 ARG 2 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1n9vA19 ARG 2 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 1n9vA19 VAL 3 H 0.04 0.33 -0.67 -0.55 8.24 7.39 1n9vA19 VAL 3 HA 0.05 0.18 0.81 -0.75 4.13 4.41 1n9vA19 VAL 3 HB 0.07 0.01 -0.04 -0.04 2.12 2.12 1n9vA19 VAL 3 HG13 0.06 0.00 -0.07 -0.04 0.97 0.93 1n9vA19 VAL 3 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 1n9vA19 TYR 4 H 0.09 0.21 -0.06 -0.55 8.29 7.97 1n9vA19 TYR 4 HA 0.03 0.15 0.70 -0.75 4.56 4.68 1n9vA19 TYR 4 HB2 0.03 0.09 -0.17 -0.04 3.06 2.97 1n9vA19 TYR 4 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 1n9vA19 TYR 4 HD2 0.07 0.03 0.01 -0.04 7.15 7.21 1n9vA19 TYR 4 HE2 0.11 -0.00 -0.05 -0.04 6.85 6.87 1n9vA19 ILE 5 H -0.07 0.28 0.02 -0.55 8.25 7.93 1n9vA19 ILE 5 HA -0.43 0.15 0.88 -0.75 4.18 4.03 1n9vA19 ILE 5 HB -0.09 0.02 0.05 -0.04 1.89 1.82 1n9vA19 ILE 5 HG12 -0.06 -0.12 -0.17 -0.04 1.49 1.09 1n9vA19 ILE 5 HG13 -0.08 0.01 -0.07 -0.04 1.21 1.03 1n9vA19 ILE 5 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 1n9vA19 ILE 5 HD13 -0.14 0.05 -0.12 -0.04 0.88 0.63 1n9vA19 HIS 6 H -0.84 0.19 -0.02 -0.55 8.41 7.20 1n9vA19 HIS 6 HA -0.02 0.25 0.80 -0.75 4.63 4.90 1n9vA19 HIS 6 HB2 0.01 -0.02 0.08 -0.04 3.26 3.29 1n9vA19 HIS 6 HB3 -0.11 0.06 -0.09 -0.04 3.20 3.01 1n9vA19 HIS 6 HD2 -0.91 0.05 -0.11 -0.04 6.97 5.95 1n9vA19 HIS 6 HE1 -0.03 0.00 0.05 -0.04 7.75 7.73 1n9vA19 PRO 7 HA -0.05 0.09 0.61 -0.51 4.44 4.58 1n9vA19 PRO 7 HB2 -0.06 0.04 0.16 -0.04 2.28 2.37 1n9vA19 PRO 7 HB3 -0.07 0.01 0.05 -0.04 2.02 1.97 1n9vA19 PRO 7 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1n9vA19 PRO 7 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1n9vA19 PRO 7 HD2 0.08 0.15 -0.02 -0.04 3.68 3.84 1n9vA19 PRO 7 HD3 -0.06 0.08 -0.45 -0.04 3.65 3.18 1n9vA19 PHE 8 H 0.17 0.42 -0.14 -0.55 8.34 8.24 1n9vA19 PHE 8 HA 0.02 0.12 0.25 -0.75 4.62 4.26 1n9vA19 PHE 8 HB2 0.04 -0.04 -0.40 -0.04 3.15 2.71 1n9vA19 PHE 8 HB3 0.03 -0.00 -0.03 -0.04 3.06 3.02 1n9vA19 PHE 8 HD2 0.01 0.00 -0.04 -0.04 7.28 7.21 1n9vA19 PHE 8 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 1n9vA19 PHE 8 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27