============================================================================= 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 3.079 1.241 -2.725 -99.200 -91.000 HIS 6 0.900 -1.053 3.187 1.251 -99.200 -91.000 PHE 8 1.000 1.292 8.434 6.564 -99.200 -91.000 HIS 9 0.900 1.197 6.784 -1.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA7 ASP 1 HA -0.01 -0.05 0.15 -0.75 4.63 3.97 1n9uA7 ASP 1 HB2 0.00 -0.02 -0.03 -0.04 2.71 2.63 1n9uA7 ASP 1 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.57 1n9uA7 ARG 2 H -0.01 0.22 0.00 -0.55 8.46 8.12 1n9uA7 ARG 2 HA 0.01 0.11 0.66 -0.75 4.34 4.37 1n9uA7 ARG 2 HB2 -0.03 0.13 -0.24 -0.04 1.90 1.73 1n9uA7 ARG 2 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.65 1n9uA7 ARG 2 HG2 -0.08 -0.01 -0.38 -0.04 1.67 1.16 1n9uA7 ARG 2 HG3 0.00 -0.08 0.04 -0.04 1.67 1.59 1n9uA7 ARG 2 HD2 -0.08 -0.05 -0.02 -0.04 3.22 3.03 1n9uA7 ARG 2 HD3 -0.08 0.03 0.06 -0.04 3.22 3.19 1n9uA7 VAL 3 H 0.04 0.19 0.08 -0.55 8.24 8.00 1n9uA7 VAL 3 HA 0.03 0.09 0.45 -0.75 4.13 3.94 1n9uA7 VAL 3 HB 0.06 0.01 0.09 -0.04 2.12 2.23 1n9uA7 VAL 3 HG13 0.04 0.00 0.00 -0.04 0.97 0.98 1n9uA7 VAL 3 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1n9uA7 TYR 4 H 0.09 0.13 -0.24 -0.55 8.29 7.72 1n9uA7 TYR 4 HA -0.01 0.13 0.76 -0.75 4.56 4.69 1n9uA7 TYR 4 HB2 -0.02 0.07 -0.10 -0.04 3.06 2.97 1n9uA7 TYR 4 HB3 -0.01 -0.07 -0.00 -0.04 2.98 2.86 1n9uA7 TYR 4 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.06 1n9uA7 TYR 4 HE2 -0.13 -0.02 -0.06 -0.04 6.85 6.60 1n9uA7 ILE 5 H -0.27 0.21 0.11 -0.55 8.25 7.76 1n9uA7 ILE 5 HA -0.36 0.16 0.82 -0.75 4.18 4.04 1n9uA7 ILE 5 HB -0.14 -0.00 0.03 -0.04 1.89 1.74 1n9uA7 ILE 5 HG12 -0.11 0.01 -0.16 -0.04 1.49 1.19 1n9uA7 ILE 5 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.03 1n9uA7 ILE 5 HG23 -0.14 -0.00 -0.24 -0.04 0.93 0.50 1n9uA7 ILE 5 HD13 -0.17 0.02 0.01 -0.04 0.88 0.70 1n9uA7 HIS 6 H -0.51 0.30 0.10 -0.55 8.41 7.76 1n9uA7 HIS 6 HA -0.17 0.21 0.52 -0.75 4.63 4.43 1n9uA7 HIS 6 HB2 -0.02 0.08 -0.17 -0.04 3.26 3.11 1n9uA7 HIS 6 HB3 -0.34 0.08 -0.15 -0.04 3.20 2.75 1n9uA7 HIS 6 HD2 -0.14 0.05 -0.15 -0.04 6.97 6.68 1n9uA7 HIS 6 HE1 0.03 0.02 -0.12 -0.04 7.75 7.64 1n9uA7 PRO 7 HA 0.03 0.15 0.71 -0.51 4.44 4.82 1n9uA7 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 1n9uA7 PRO 7 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1n9uA7 PRO 7 HG2 0.15 0.06 0.06 -0.04 2.03 2.25 1n9uA7 PRO 7 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1n9uA7 PRO 7 HD2 0.12 0.17 0.22 -0.04 3.68 4.14 1n9uA7 PRO 7 HD3 0.02 0.15 0.05 -0.04 3.65 3.82 1n9uA7 PHE 8 H 0.33 0.19 -0.25 -0.55 8.34 8.06 1n9uA7 PHE 8 HA 0.20 0.07 0.50 -0.75 4.62 4.64 1n9uA7 PHE 8 HB2 0.07 0.20 -0.15 -0.04 3.15 3.22 1n9uA7 PHE 8 HB3 0.07 -0.03 -0.16 -0.04 3.06 2.91 1n9uA7 PHE 8 HD2 0.05 0.05 -0.01 -0.04 7.28 7.33 1n9uA7 PHE 8 HE2 0.02 0.05 -0.02 -0.04 7.38 7.38 1n9uA7 PHE 8 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 1n9uA7 HIS 9 H -0.27 0.22 -0.18 -0.55 8.41 7.63 1n9uA7 HIS 9 HA -0.51 0.09 0.42 -0.75 4.63 3.88 1n9uA7 HIS 9 HB2 -0.54 0.06 -0.02 -0.04 3.26 2.72 1n9uA7 HIS 9 HB3 -1.58 0.02 0.06 -0.04 3.20 1.66 1n9uA7 HIS 9 HD2 -0.15 0.00 0.04 -0.04 6.97 6.82 1n9uA7 HIS 9 HE1 -0.05 0.00 -0.00 -0.04 7.75 7.65 1n9uA7 LEU 10 H -1.18 0.14 -0.10 -0.55 8.37 6.67 1n9uA7 LEU 10 HA -0.31 0.27 0.65 -0.75 4.35 4.20 1n9uA7 LEU 10 HB2 -0.15 0.01 0.05 -0.04 1.64 1.51 1n9uA7 LEU 10 HB3 -0.05 0.05 0.06 -0.04 1.64 1.66 1n9uA7 LEU 10 HG -0.08 -0.19 -0.23 -0.04 1.64 1.10 1n9uA7 LEU 10 HD13 0.16 0.02 -0.00 -0.04 0.93 1.07 1n9uA7 LEU 10 HD23 -0.04 0.05 0.00 -0.04 0.89 0.86