============================================================================= 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 5.146 -2.205 -1.229 -99.200 -91.000 HIS 6 0.900 1.708 -1.209 -5.226 -99.200 -91.000 PHE 8 1.000 -0.461 3.967 -12.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9vA12 ASP 1 HA 0.02 -0.02 0.13 -0.75 4.63 4.01 1n9vA12 ASP 1 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 1n9vA12 ASP 1 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 1n9vA12 ARG 2 H 0.01 0.25 0.01 -0.55 8.46 8.17 1n9vA12 ARG 2 HA -0.02 0.11 0.32 -0.75 4.34 4.00 1n9vA12 ARG 2 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1n9vA12 ARG 2 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 1n9vA12 ARG 2 HG2 -0.01 0.01 0.06 -0.04 1.67 1.69 1n9vA12 ARG 2 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 1n9vA12 ARG 2 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1n9vA12 ARG 2 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1n9vA12 VAL 3 H 0.04 0.34 -0.70 -0.55 8.24 7.37 1n9vA12 VAL 3 HA 0.05 0.16 0.78 -0.75 4.13 4.37 1n9vA12 VAL 3 HB 0.07 0.02 -0.02 -0.04 2.12 2.15 1n9vA12 VAL 3 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.93 1n9vA12 VAL 3 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 1n9vA12 TYR 4 H 0.09 0.24 -0.02 -0.55 8.29 8.05 1n9vA12 TYR 4 HA 0.03 0.15 0.75 -0.75 4.56 4.73 1n9vA12 TYR 4 HB2 0.03 0.07 -0.19 -0.04 3.06 2.93 1n9vA12 TYR 4 HB3 0.03 -0.02 0.07 -0.04 2.98 3.01 1n9vA12 TYR 4 HD2 0.06 0.03 0.01 -0.04 7.15 7.20 1n9vA12 TYR 4 HE2 0.10 -0.00 -0.05 -0.04 6.85 6.85 1n9vA12 ILE 5 H -0.08 0.30 0.04 -0.55 8.25 7.95 1n9vA12 ILE 5 HA -0.47 0.14 0.85 -0.75 4.18 3.95 1n9vA12 ILE 5 HB -0.10 0.02 0.03 -0.04 1.89 1.80 1n9vA12 ILE 5 HG12 -0.07 -0.13 -0.25 -0.04 1.49 1.00 1n9vA12 ILE 5 HG13 -0.08 0.00 -0.09 -0.04 1.21 1.00 1n9vA12 ILE 5 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 1n9vA12 ILE 5 HD13 -0.15 0.07 -0.12 -0.04 0.88 0.64 1n9vA12 HIS 6 H -0.89 0.17 -0.02 -0.55 8.41 7.12 1n9vA12 HIS 6 HA -0.05 0.25 0.82 -0.75 4.63 4.89 1n9vA12 HIS 6 HB2 -0.03 0.01 0.06 -0.04 3.26 3.26 1n9vA12 HIS 6 HB3 -0.15 0.05 -0.14 -0.04 3.20 2.92 1n9vA12 HIS 6 HD2 -1.00 0.05 -0.14 -0.04 6.97 5.82 1n9vA12 HIS 6 HE1 -0.04 -0.01 0.03 -0.04 7.75 7.69 1n9vA12 PRO 7 HA 0.00 0.03 0.48 -0.51 4.44 4.45 1n9vA12 PRO 7 HB2 -0.02 0.04 0.11 -0.04 2.28 2.37 1n9vA12 PRO 7 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 1n9vA12 PRO 7 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 1n9vA12 PRO 7 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1n9vA12 PRO 7 HD2 0.01 0.16 0.02 -0.04 3.68 3.83 1n9vA12 PRO 7 HD3 -0.08 0.08 -0.44 -0.04 3.65 3.18 1n9vA12 PHE 8 H 0.24 0.33 0.23 -0.55 8.34 8.59 1n9vA12 PHE 8 HA 0.02 0.14 0.42 -0.75 4.62 4.44 1n9vA12 PHE 8 HB2 0.05 0.03 0.03 -0.04 3.15 3.23 1n9vA12 PHE 8 HB3 0.05 0.02 0.13 -0.04 3.06 3.22 1n9vA12 PHE 8 HD2 0.02 0.01 0.03 -0.04 7.28 7.29 1n9vA12 PHE 8 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1n9vA12 PHE 8 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28