============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 4 0.840 3.107 1.235 -2.723 -99.200 -91.000 HIS 6 0.900 -1.001 2.969 1.180 -99.200 -91.000 PHE 8 1.000 1.357 8.336 6.549 -99.200 -91.000 HIS 9 0.900 1.923 6.629 -1.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA5 ASP 1 HA -0.01 -0.07 0.17 -0.75 4.63 3.97 1n9uA5 ASP 1 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.75 1n9uA5 ASP 1 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.60 1n9uA5 ARG 2 H -0.01 0.24 0.01 -0.55 8.46 8.15 1n9uA5 ARG 2 HA -0.00 0.09 0.54 -0.75 4.34 4.22 1n9uA5 ARG 2 HB2 -0.04 0.10 -0.22 -0.04 1.90 1.69 1n9uA5 ARG 2 HB3 -0.05 -0.05 -0.05 -0.04 1.80 1.61 1n9uA5 ARG 2 HG2 -0.12 -0.02 -0.15 -0.04 1.67 1.33 1n9uA5 ARG 2 HG3 -0.02 -0.15 -0.00 -0.04 1.67 1.46 1n9uA5 ARG 2 HD2 -0.01 -0.04 0.09 -0.04 3.22 3.22 1n9uA5 ARG 2 HD3 -0.03 0.10 0.06 -0.04 3.22 3.30 1n9uA5 VAL 3 H 0.03 0.18 0.07 -0.55 8.24 7.97 1n9uA5 VAL 3 HA 0.03 0.11 0.56 -0.75 4.13 4.08 1n9uA5 VAL 3 HB 0.05 0.00 0.09 -0.04 2.12 2.23 1n9uA5 VAL 3 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 1n9uA5 VAL 3 HG23 0.02 0.00 -0.00 -0.04 0.95 0.93 1n9uA5 TYR 4 H 0.08 0.13 -0.20 -0.55 8.29 7.75 1n9uA5 TYR 4 HA -0.01 0.13 0.74 -0.75 4.56 4.66 1n9uA5 TYR 4 HB2 -0.02 0.07 -0.10 -0.04 3.06 2.97 1n9uA5 TYR 4 HB3 -0.02 -0.08 -0.01 -0.04 2.98 2.83 1n9uA5 TYR 4 HD2 -0.03 -0.02 -0.01 -0.04 7.15 7.04 1n9uA5 TYR 4 HE2 -0.21 -0.02 -0.05 -0.04 6.85 6.53 1n9uA5 ILE 5 H -0.23 0.22 0.12 -0.55 8.25 7.82 1n9uA5 ILE 5 HA -0.40 0.16 0.80 -0.75 4.18 3.99 1n9uA5 ILE 5 HB -0.14 -0.00 0.03 -0.04 1.89 1.74 1n9uA5 ILE 5 HG12 -0.12 0.00 -0.15 -0.04 1.49 1.18 1n9uA5 ILE 5 HG13 -0.11 0.01 -0.05 -0.04 1.21 1.02 1n9uA5 ILE 5 HG23 -0.15 -0.00 -0.25 -0.04 0.93 0.48 1n9uA5 ILE 5 HD13 -0.19 0.03 0.01 -0.04 0.88 0.68 1n9uA5 HIS 6 H -0.66 0.32 0.12 -0.55 8.41 7.65 1n9uA5 HIS 6 HA -0.15 0.20 0.46 -0.75 4.63 4.38 1n9uA5 HIS 6 HB2 -0.01 0.07 -0.17 -0.04 3.26 3.11 1n9uA5 HIS 6 HB3 -0.34 0.09 -0.11 -0.04 3.20 2.79 1n9uA5 HIS 6 HD2 -0.44 0.05 -0.19 -0.04 6.97 6.34 1n9uA5 HIS 6 HE1 0.03 0.02 -0.11 -0.04 7.75 7.64 1n9uA5 PRO 7 HA 0.00 0.15 0.71 -0.51 4.44 4.80 1n9uA5 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 1n9uA5 PRO 7 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1n9uA5 PRO 7 HG2 0.17 0.06 0.06 -0.04 2.03 2.27 1n9uA5 PRO 7 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 1n9uA5 PRO 7 HD2 0.13 0.17 0.22 -0.04 3.68 4.15 1n9uA5 PRO 7 HD3 0.02 0.15 0.05 -0.04 3.65 3.83 1n9uA5 PHE 8 H 0.32 0.20 -0.24 -0.55 8.34 8.07 1n9uA5 PHE 8 HA 0.19 0.08 0.54 -0.75 4.62 4.68 1n9uA5 PHE 8 HB2 0.07 0.19 -0.20 -0.04 3.15 3.17 1n9uA5 PHE 8 HB3 0.08 -0.03 -0.14 -0.04 3.06 2.92 1n9uA5 PHE 8 HD2 0.04 0.05 -0.01 -0.04 7.28 7.33 1n9uA5 PHE 8 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 1n9uA5 PHE 8 HZ -0.01 0.05 -0.02 -0.04 7.32 7.30 1n9uA5 HIS 9 H -0.14 0.21 -0.18 -0.55 8.41 7.76 1n9uA5 HIS 9 HA -0.51 0.10 0.42 -0.75 4.63 3.88 1n9uA5 HIS 9 HB2 -0.48 0.06 -0.05 -0.04 3.26 2.75 1n9uA5 HIS 9 HB3 -1.31 0.02 0.08 -0.04 3.20 1.94 1n9uA5 HIS 9 HD2 -0.21 0.00 0.06 -0.04 6.97 6.78 1n9uA5 HIS 9 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.63 1n9uA5 LEU 10 H -1.01 0.13 -0.10 -0.55 8.37 6.84 1n9uA5 LEU 10 HA -0.19 0.26 0.64 -0.75 4.35 4.30 1n9uA5 LEU 10 HB2 0.14 -0.00 0.04 -0.04 1.64 1.78 1n9uA5 LEU 10 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 1n9uA5 LEU 10 HG 0.02 -0.16 -0.34 -0.04 1.64 1.12 1n9uA5 LEU 10 HD13 0.19 0.02 -0.01 -0.04 0.93 1.09 1n9uA5 LEU 10 HD23 0.02 0.03 0.01 -0.04 0.89 0.92