============================================================================= 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 2.892 1.169 -2.707 -99.200 -91.000 HIS 6 0.900 -1.146 3.195 1.357 -99.200 -91.000 PHE 8 1.000 1.321 8.477 6.536 -99.200 -91.000 HIS 9 0.900 1.161 6.920 -1.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA11 ASP 1 HA -0.01 -0.03 0.13 -0.75 4.63 3.96 1n9uA11 ASP 1 HB2 -0.00 -0.00 0.02 -0.04 2.71 2.68 1n9uA11 ASP 1 HB3 -0.00 -0.02 -0.10 -0.04 2.70 2.54 1n9uA11 ARG 2 H -0.01 0.18 0.03 -0.55 8.46 8.10 1n9uA11 ARG 2 HA -0.00 0.14 0.86 -0.75 4.34 4.59 1n9uA11 ARG 2 HB2 -0.05 -0.05 0.01 -0.04 1.90 1.77 1n9uA11 ARG 2 HB3 -0.06 0.12 -0.16 -0.04 1.80 1.66 1n9uA11 ARG 2 HG2 -0.03 0.11 -0.29 -0.04 1.67 1.41 1n9uA11 ARG 2 HG3 -0.08 -0.05 -0.04 -0.04 1.67 1.46 1n9uA11 ARG 2 HD2 -0.08 0.11 0.12 -0.04 3.22 3.32 1n9uA11 ARG 2 HD3 -0.01 -0.07 0.15 -0.04 3.22 3.25 1n9uA11 VAL 3 H 0.03 0.20 0.10 -0.55 8.24 8.02 1n9uA11 VAL 3 HA 0.03 0.09 0.51 -0.75 4.13 4.00 1n9uA11 VAL 3 HB 0.06 0.01 0.05 -0.04 2.12 2.20 1n9uA11 VAL 3 HG13 0.03 -0.00 0.03 -0.04 0.97 0.99 1n9uA11 VAL 3 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1n9uA11 TYR 4 H 0.09 0.15 -0.18 -0.55 8.29 7.80 1n9uA11 TYR 4 HA -0.01 0.14 0.71 -0.75 4.56 4.65 1n9uA11 TYR 4 HB2 -0.01 0.08 -0.13 -0.04 3.06 2.95 1n9uA11 TYR 4 HB3 -0.02 -0.07 -0.02 -0.04 2.98 2.83 1n9uA11 TYR 4 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.05 1n9uA11 TYR 4 HE2 -0.16 -0.01 -0.04 -0.04 6.85 6.60 1n9uA11 ILE 5 H -0.25 0.26 0.14 -0.55 8.25 7.86 1n9uA11 ILE 5 HA -0.42 0.16 0.77 -0.75 4.18 3.94 1n9uA11 ILE 5 HB -0.13 -0.00 -0.00 -0.04 1.89 1.72 1n9uA11 ILE 5 HG12 -0.12 0.01 -0.17 -0.04 1.49 1.17 1n9uA11 ILE 5 HG13 -0.10 0.00 -0.05 -0.04 1.21 1.01 1n9uA11 ILE 5 HG23 -0.13 -0.00 -0.25 -0.04 0.93 0.51 1n9uA11 ILE 5 HD13 -0.20 0.02 0.04 -0.04 0.88 0.70 1n9uA11 HIS 6 H -0.53 0.30 0.10 -0.55 8.41 7.73 1n9uA11 HIS 6 HA -0.13 0.21 0.60 -0.75 4.63 4.57 1n9uA11 HIS 6 HB2 0.03 0.10 -0.21 -0.04 3.26 3.14 1n9uA11 HIS 6 HB3 -0.28 0.07 -0.15 -0.04 3.20 2.79 1n9uA11 HIS 6 HD2 -0.32 0.02 -0.15 -0.04 6.97 6.48 1n9uA11 HIS 6 HE1 0.00 0.01 -0.11 -0.04 7.75 7.61 1n9uA11 PRO 7 HA 0.03 0.14 0.72 -0.51 4.44 4.82 1n9uA11 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 1n9uA11 PRO 7 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1n9uA11 PRO 7 HG2 0.16 0.07 0.06 -0.04 2.03 2.27 1n9uA11 PRO 7 HG3 0.07 0.05 0.06 -0.04 2.03 2.16 1n9uA11 PRO 7 HD2 0.15 0.17 0.22 -0.04 3.68 4.19 1n9uA11 PRO 7 HD3 0.04 0.15 0.05 -0.04 3.65 3.85 1n9uA11 PHE 8 H 0.34 0.19 -0.25 -0.55 8.34 8.07 1n9uA11 PHE 8 HA 0.20 0.06 0.50 -0.75 4.62 4.62 1n9uA11 PHE 8 HB2 0.07 0.18 -0.17 -0.04 3.15 3.18 1n9uA11 PHE 8 HB3 0.07 -0.04 -0.15 -0.04 3.06 2.90 1n9uA11 PHE 8 HD2 0.04 0.02 -0.02 -0.04 7.28 7.28 1n9uA11 PHE 8 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 1n9uA11 PHE 8 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1n9uA11 HIS 9 H -0.31 0.20 -0.20 -0.55 8.41 7.55 1n9uA11 HIS 9 HA -0.49 0.13 0.41 -0.75 4.63 3.93 1n9uA11 HIS 9 HB2 -0.48 0.05 -0.02 -0.04 3.26 2.77 1n9uA11 HIS 9 HB3 -1.52 -0.00 0.08 -0.04 3.20 1.71 1n9uA11 HIS 9 HD2 -0.01 0.03 0.04 -0.04 6.97 6.99 1n9uA11 HIS 9 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.62 1n9uA11 LEU 10 H -1.20 0.33 -0.10 -0.55 8.37 6.85 1n9uA11 LEU 10 HA -0.26 0.26 0.64 -0.75 4.35 4.24 1n9uA11 LEU 10 HB2 -0.32 0.01 0.05 -0.04 1.64 1.34 1n9uA11 LEU 10 HB3 -0.08 0.06 0.06 -0.04 1.64 1.63 1n9uA11 LEU 10 HG -0.16 -0.25 -0.20 -0.04 1.64 0.99 1n9uA11 LEU 10 HD13 0.18 0.02 -0.00 -0.04 0.93 1.09 1n9uA11 LEU 10 HD23 -0.01 0.06 -0.03 -0.04 0.89 0.87