============================================================================= 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 3.163 1.135 -2.701 -99.200 -91.000 HIS 6 0.900 -1.019 3.247 1.151 -99.200 -91.000 PHE 8 1.000 1.393 8.345 6.584 -99.200 -91.000 HIS 9 0.900 1.903 6.929 -1.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA6 ASP 1 HA -0.00 -0.04 0.13 -0.75 4.63 3.95 1n9uA6 ASP 1 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1n9uA6 ASP 1 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.76 1n9uA6 ARG 2 H -0.01 0.28 0.03 -0.55 8.46 8.21 1n9uA6 ARG 2 HA 0.00 0.08 0.72 -0.75 4.34 4.39 1n9uA6 ARG 2 HB2 -0.04 0.09 -0.30 -0.04 1.90 1.61 1n9uA6 ARG 2 HB3 -0.04 -0.03 -0.06 -0.04 1.80 1.62 1n9uA6 ARG 2 HG2 -0.12 -0.02 -0.19 -0.04 1.67 1.30 1n9uA6 ARG 2 HG3 -0.02 -0.19 -0.01 -0.04 1.67 1.41 1n9uA6 ARG 2 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 1n9uA6 ARG 2 HD3 -0.06 0.01 0.07 -0.04 3.22 3.20 1n9uA6 VAL 3 H 0.04 0.17 0.10 -0.55 8.24 7.99 1n9uA6 VAL 3 HA 0.04 0.11 0.54 -0.75 4.13 4.06 1n9uA6 VAL 3 HB 0.07 0.00 0.09 -0.04 2.12 2.24 1n9uA6 VAL 3 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 1n9uA6 VAL 3 HG23 0.03 0.01 -0.00 -0.04 0.95 0.94 1n9uA6 TYR 4 H 0.08 0.14 -0.16 -0.55 8.29 7.80 1n9uA6 TYR 4 HA -0.01 0.13 0.75 -0.75 4.56 4.68 1n9uA6 TYR 4 HB2 -0.02 0.07 -0.11 -0.04 3.06 2.97 1n9uA6 TYR 4 HB3 -0.00 -0.08 -0.00 -0.04 2.98 2.86 1n9uA6 TYR 4 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 1n9uA6 TYR 4 HE2 -0.12 -0.01 -0.05 -0.04 6.85 6.63 1n9uA6 ILE 5 H -0.17 0.22 0.12 -0.55 8.25 7.87 1n9uA6 ILE 5 HA -0.38 0.17 0.82 -0.75 4.18 4.03 1n9uA6 ILE 5 HB -0.11 -0.00 0.02 -0.04 1.89 1.76 1n9uA6 ILE 5 HG12 -0.11 0.01 -0.17 -0.04 1.49 1.17 1n9uA6 ILE 5 HG13 -0.09 0.01 -0.06 -0.04 1.21 1.03 1n9uA6 ILE 5 HG23 -0.12 -0.00 -0.26 -0.04 0.93 0.51 1n9uA6 ILE 5 HD13 -0.18 0.02 0.01 -0.04 0.88 0.69 1n9uA6 HIS 6 H -0.51 0.30 0.11 -0.55 8.41 7.76 1n9uA6 HIS 6 HA -0.14 0.21 0.54 -0.75 4.63 4.50 1n9uA6 HIS 6 HB2 -0.03 0.08 -0.17 -0.04 3.26 3.10 1n9uA6 HIS 6 HB3 -0.33 0.08 -0.14 -0.04 3.20 2.76 1n9uA6 HIS 6 HD2 -0.28 0.04 -0.14 -0.04 6.97 6.54 1n9uA6 HIS 6 HE1 0.05 0.01 -0.12 -0.04 7.75 7.65 1n9uA6 PRO 7 HA 0.03 0.15 0.70 -0.51 4.44 4.81 1n9uA6 PRO 7 HB2 0.10 0.03 0.03 -0.04 2.28 2.40 1n9uA6 PRO 7 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1n9uA6 PRO 7 HG2 0.17 0.06 0.06 -0.04 2.03 2.27 1n9uA6 PRO 7 HG3 0.08 0.05 0.05 -0.04 2.03 2.17 1n9uA6 PRO 7 HD2 0.12 0.17 0.22 -0.04 3.68 4.15 1n9uA6 PRO 7 HD3 0.04 0.15 0.05 -0.04 3.65 3.84 1n9uA6 PHE 8 H 0.32 0.20 -0.24 -0.55 8.34 8.06 1n9uA6 PHE 8 HA 0.20 0.07 0.52 -0.75 4.62 4.66 1n9uA6 PHE 8 HB2 0.07 0.19 -0.16 -0.04 3.15 3.22 1n9uA6 PHE 8 HB3 0.08 -0.03 -0.15 -0.04 3.06 2.92 1n9uA6 PHE 8 HD2 0.05 0.04 -0.00 -0.04 7.28 7.33 1n9uA6 PHE 8 HE2 0.02 0.04 -0.01 -0.04 7.38 7.38 1n9uA6 PHE 8 HZ 0.01 0.05 -0.02 -0.04 7.32 7.32 1n9uA6 HIS 9 H -0.08 0.22 -0.17 -0.55 8.41 7.83 1n9uA6 HIS 9 HA -0.56 0.10 0.40 -0.75 4.63 3.81 1n9uA6 HIS 9 HB2 -0.61 0.06 -0.03 -0.04 3.26 2.64 1n9uA6 HIS 9 HB3 -1.48 0.02 0.08 -0.04 3.20 1.77 1n9uA6 HIS 9 HD2 -0.15 0.01 0.02 -0.04 6.97 6.80 1n9uA6 HIS 9 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.61 1n9uA6 LEU 10 H -0.87 0.13 -0.10 -0.55 8.37 6.98 1n9uA6 LEU 10 HA -0.18 0.26 0.62 -0.75 4.35 4.30 1n9uA6 LEU 10 HB2 0.35 -0.00 0.05 -0.04 1.64 1.99 1n9uA6 LEU 10 HB3 0.10 0.05 0.06 -0.04 1.64 1.81 1n9uA6 LEU 10 HG 0.08 -0.15 -0.33 -0.04 1.64 1.19 1n9uA6 LEU 10 HD13 0.18 0.02 -0.01 -0.04 0.93 1.07 1n9uA6 LEU 10 HD23 0.02 0.04 0.02 -0.04 0.89 0.93