============================================================================= 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 3.076 1.170 -2.712 -99.200 -91.000 HIS 6 0.900 -1.108 3.197 1.233 -99.200 -91.000 PHE 8 1.000 1.224 8.369 6.601 -99.200 -91.000 HIS 9 0.900 1.335 6.979 -1.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA9 ASP 1 HA -0.01 -0.07 0.18 -0.75 4.63 3.98 1n9uA9 ASP 1 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.73 1n9uA9 ASP 1 HB3 -0.00 -0.02 -0.06 -0.04 2.70 2.57 1n9uA9 ARG 2 H -0.01 0.25 0.06 -0.55 8.46 8.21 1n9uA9 ARG 2 HA -0.01 0.10 0.59 -0.75 4.34 4.27 1n9uA9 ARG 2 HB2 -0.05 0.01 -0.11 -0.04 1.90 1.70 1n9uA9 ARG 2 HB3 -0.05 -0.05 -0.20 -0.04 1.80 1.46 1n9uA9 ARG 2 HG2 -0.12 0.04 0.11 -0.04 1.67 1.67 1n9uA9 ARG 2 HG3 -0.03 -0.11 0.18 -0.04 1.67 1.67 1n9uA9 ARG 2 HD2 -0.04 0.31 0.07 -0.04 3.22 3.52 1n9uA9 ARG 2 HD3 -0.07 -0.06 0.01 -0.04 3.22 3.06 1n9uA9 VAL 3 H 0.03 0.18 0.10 -0.55 8.24 8.00 1n9uA9 VAL 3 HA 0.04 0.12 0.65 -0.75 4.13 4.18 1n9uA9 VAL 3 HB 0.05 0.00 0.09 -0.04 2.12 2.22 1n9uA9 VAL 3 HG13 0.03 0.00 0.02 -0.04 0.97 0.99 1n9uA9 VAL 3 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1n9uA9 TYR 4 H 0.08 0.16 -0.11 -0.55 8.29 7.87 1n9uA9 TYR 4 HA -0.00 0.14 0.69 -0.75 4.56 4.64 1n9uA9 TYR 4 HB2 -0.01 0.08 -0.13 -0.04 3.06 2.96 1n9uA9 TYR 4 HB3 -0.02 -0.07 -0.02 -0.04 2.98 2.83 1n9uA9 TYR 4 HD2 -0.02 -0.02 -0.00 -0.04 7.15 7.07 1n9uA9 TYR 4 HE2 -0.14 -0.00 -0.04 -0.04 6.85 6.63 1n9uA9 ILE 5 H -0.11 0.26 0.14 -0.55 8.25 7.99 1n9uA9 ILE 5 HA -0.40 0.17 0.80 -0.75 4.18 4.00 1n9uA9 ILE 5 HB -0.09 -0.01 -0.00 -0.04 1.89 1.75 1n9uA9 ILE 5 HG12 -0.11 0.00 -0.18 -0.04 1.49 1.16 1n9uA9 ILE 5 HG13 -0.09 0.01 -0.06 -0.04 1.21 1.02 1n9uA9 ILE 5 HG23 -0.11 -0.00 -0.25 -0.04 0.93 0.53 1n9uA9 ILE 5 HD13 -0.19 0.03 0.04 -0.04 0.88 0.71 1n9uA9 HIS 6 H -0.53 0.31 0.10 -0.55 8.41 7.74 1n9uA9 HIS 6 HA -0.09 0.22 0.60 -0.75 4.63 4.60 1n9uA9 HIS 6 HB2 0.03 0.08 -0.20 -0.04 3.26 3.14 1n9uA9 HIS 6 HB3 -0.27 0.07 -0.14 -0.04 3.20 2.81 1n9uA9 HIS 6 HD2 -0.46 0.02 -0.14 -0.04 6.97 6.35 1n9uA9 HIS 6 HE1 -0.02 0.02 -0.11 -0.04 7.75 7.60 1n9uA9 PRO 7 HA 0.03 0.15 0.71 -0.51 4.44 4.82 1n9uA9 PRO 7 HB2 0.10 0.03 0.03 -0.04 2.28 2.39 1n9uA9 PRO 7 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1n9uA9 PRO 7 HG2 0.16 0.06 0.06 -0.04 2.03 2.26 1n9uA9 PRO 7 HG3 0.08 0.05 0.05 -0.04 2.03 2.17 1n9uA9 PRO 7 HD2 0.17 0.16 0.22 -0.04 3.68 4.19 1n9uA9 PRO 7 HD3 0.06 0.15 0.05 -0.04 3.65 3.87 1n9uA9 PHE 8 H 0.34 0.19 -0.25 -0.55 8.34 8.07 1n9uA9 PHE 8 HA 0.19 0.08 0.50 -0.75 4.62 4.64 1n9uA9 PHE 8 HB2 0.06 0.20 -0.17 -0.04 3.15 3.20 1n9uA9 PHE 8 HB3 0.07 -0.03 -0.15 -0.04 3.06 2.91 1n9uA9 PHE 8 HD2 0.03 0.06 -0.02 -0.04 7.28 7.31 1n9uA9 PHE 8 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.36 1n9uA9 PHE 8 HZ -0.02 0.04 -0.02 -0.04 7.32 7.29 1n9uA9 HIS 9 H -0.31 0.23 -0.20 -0.55 8.41 7.58 1n9uA9 HIS 9 HA -0.49 0.09 0.41 -0.75 4.63 3.88 1n9uA9 HIS 9 HB2 -0.51 0.06 -0.01 -0.04 3.26 2.76 1n9uA9 HIS 9 HB3 -1.55 0.02 0.08 -0.04 3.20 1.71 1n9uA9 HIS 9 HD2 0.03 0.02 0.03 -0.04 6.97 7.02 1n9uA9 HIS 9 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 1n9uA9 LEU 10 H -1.20 0.14 -0.11 -0.55 8.37 6.66 1n9uA9 LEU 10 HA -0.25 0.26 0.64 -0.75 4.35 4.26 1n9uA9 LEU 10 HB2 -0.33 0.01 0.05 -0.04 1.64 1.33 1n9uA9 LEU 10 HB3 -0.08 0.06 0.06 -0.04 1.64 1.63 1n9uA9 LEU 10 HG -0.16 -0.25 -0.23 -0.04 1.64 0.96 1n9uA9 LEU 10 HD13 0.17 0.02 -0.01 -0.04 0.93 1.08 1n9uA9 LEU 10 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.87