============================================================================= 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 2.964 1.197 -2.795 -99.200 -91.000 HIS 6 0.900 -1.052 3.201 1.211 -99.200 -91.000 PHE 8 1.000 1.521 8.325 6.591 -99.200 -91.000 HIS 9 0.900 1.913 6.709 -1.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA14 ASP 1 HA -0.00 -0.05 0.11 -0.75 4.63 3.94 1n9uA14 ASP 1 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 1n9uA14 ASP 1 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.72 1n9uA14 ARG 2 H -0.01 0.27 0.03 -0.55 8.46 8.19 1n9uA14 ARG 2 HA -0.01 0.08 0.79 -0.75 4.34 4.44 1n9uA14 ARG 2 HB2 -0.05 -0.01 -0.04 -0.04 1.90 1.76 1n9uA14 ARG 2 HB3 -0.06 0.08 -0.15 -0.04 1.80 1.62 1n9uA14 ARG 2 HG2 -0.04 0.18 -0.14 -0.04 1.67 1.63 1n9uA14 ARG 2 HG3 -0.09 -0.06 -0.02 -0.04 1.67 1.47 1n9uA14 ARG 2 HD2 -0.11 0.15 0.16 -0.04 3.22 3.38 1n9uA14 ARG 2 HD3 -0.02 -0.16 0.20 -0.04 3.22 3.20 1n9uA14 VAL 3 H 0.03 0.18 0.11 -0.55 8.24 8.01 1n9uA14 VAL 3 HA 0.03 0.11 0.58 -0.75 4.13 4.09 1n9uA14 VAL 3 HB 0.06 0.01 0.06 -0.04 2.12 2.21 1n9uA14 VAL 3 HG13 0.03 0.00 0.04 -0.04 0.97 1.00 1n9uA14 VAL 3 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1n9uA14 TYR 4 H 0.08 0.17 -0.13 -0.55 8.29 7.86 1n9uA14 TYR 4 HA -0.02 0.14 0.69 -0.75 4.56 4.62 1n9uA14 TYR 4 HB2 -0.02 0.07 -0.12 -0.04 3.06 2.95 1n9uA14 TYR 4 HB3 -0.02 -0.08 -0.01 -0.04 2.98 2.83 1n9uA14 TYR 4 HD2 -0.04 -0.02 0.00 -0.04 7.15 7.05 1n9uA14 TYR 4 HE2 -0.20 0.01 -0.04 -0.04 6.85 6.58 1n9uA14 ILE 5 H -0.04 0.27 0.15 -0.55 8.25 8.08 1n9uA14 ILE 5 HA -0.39 0.17 0.77 -0.75 4.18 3.97 1n9uA14 ILE 5 HB -0.08 -0.01 -0.01 -0.04 1.89 1.76 1n9uA14 ILE 5 HG12 -0.10 0.02 -0.17 -0.04 1.49 1.19 1n9uA14 ILE 5 HG13 -0.09 0.01 -0.06 -0.04 1.21 1.03 1n9uA14 ILE 5 HG23 -0.10 -0.00 -0.25 -0.04 0.93 0.54 1n9uA14 ILE 5 HD13 -0.19 0.02 0.04 -0.04 0.88 0.71 1n9uA14 HIS 6 H -0.53 0.30 0.10 -0.55 8.41 7.74 1n9uA14 HIS 6 HA -0.09 0.22 0.62 -0.75 4.63 4.63 1n9uA14 HIS 6 HB2 -0.02 0.10 -0.18 -0.04 3.26 3.12 1n9uA14 HIS 6 HB3 -0.34 0.06 -0.14 -0.04 3.20 2.74 1n9uA14 HIS 6 HD2 -0.52 0.02 -0.15 -0.04 6.97 6.27 1n9uA14 HIS 6 HE1 0.03 0.01 -0.12 -0.04 7.75 7.62 1n9uA14 PRO 7 HA 0.04 0.14 0.71 -0.51 4.44 4.82 1n9uA14 PRO 7 HB2 0.11 0.03 0.03 -0.04 2.28 2.41 1n9uA14 PRO 7 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1n9uA14 PRO 7 HG2 0.18 0.06 0.06 -0.04 2.03 2.29 1n9uA14 PRO 7 HG3 0.09 0.05 0.06 -0.04 2.03 2.18 1n9uA14 PRO 7 HD2 0.15 0.17 0.23 -0.04 3.68 4.18 1n9uA14 PRO 7 HD3 0.06 0.15 0.05 -0.04 3.65 3.87 1n9uA14 PHE 8 H 0.32 0.19 -0.24 -0.55 8.34 8.06 1n9uA14 PHE 8 HA 0.19 0.06 0.52 -0.75 4.62 4.64 1n9uA14 PHE 8 HB2 0.07 0.17 -0.16 -0.04 3.15 3.19 1n9uA14 PHE 8 HB3 0.08 -0.04 -0.15 -0.04 3.06 2.90 1n9uA14 PHE 8 HD2 0.04 -0.01 -0.00 -0.04 7.28 7.27 1n9uA14 PHE 8 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1n9uA14 PHE 8 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1n9uA14 HIS 9 H -0.10 0.19 -0.17 -0.55 8.41 7.79 1n9uA14 HIS 9 HA -0.57 0.13 0.40 -0.75 4.63 3.84 1n9uA14 HIS 9 HB2 -0.61 0.05 -0.06 -0.04 3.26 2.61 1n9uA14 HIS 9 HB3 -1.53 -0.00 0.07 -0.04 3.20 1.69 1n9uA14 HIS 9 HD2 -0.20 -0.01 0.04 -0.04 6.97 6.76 1n9uA14 HIS 9 HE1 -0.05 -0.00 -0.00 -0.04 7.75 7.65 1n9uA14 LEU 10 H -0.79 0.34 -0.08 -0.55 8.37 7.28 1n9uA14 LEU 10 HA -0.14 0.26 0.65 -0.75 4.35 4.37 1n9uA14 LEU 10 HB2 0.33 0.01 0.06 -0.04 1.64 1.99 1n9uA14 LEU 10 HB3 0.09 0.06 0.06 -0.04 1.64 1.81 1n9uA14 LEU 10 HG 0.14 -0.23 -0.23 -0.04 1.64 1.27 1n9uA14 LEU 10 HD13 0.20 0.02 -0.01 -0.04 0.93 1.10 1n9uA14 LEU 10 HD23 0.05 0.05 -0.02 -0.04 0.89 0.94