============================================================================= 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 3.162 1.196 -2.696 -99.200 -91.000 HIS 6 0.900 -0.805 3.219 1.219 -99.200 -91.000 PHE 8 1.000 1.705 8.449 6.635 -99.200 -91.000 HIS 9 0.900 2.316 6.587 -1.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA20 ASP 1 HA -0.01 -0.03 0.12 -0.75 4.63 3.95 1n9uA20 ASP 1 HB2 -0.00 -0.00 0.02 -0.04 2.71 2.69 1n9uA20 ASP 1 HB3 -0.00 -0.01 -0.08 -0.04 2.70 2.57 1n9uA20 ARG 2 H -0.01 0.17 0.01 -0.55 8.46 8.08 1n9uA20 ARG 2 HA 0.00 0.16 0.92 -0.75 4.34 4.67 1n9uA20 ARG 2 HB2 -0.03 0.02 -0.23 -0.04 1.90 1.62 1n9uA20 ARG 2 HB3 -0.05 -0.03 -0.02 -0.04 1.80 1.66 1n9uA20 ARG 2 HG2 -0.05 0.16 -0.12 -0.04 1.67 1.62 1n9uA20 ARG 2 HG3 -0.01 0.01 0.06 -0.04 1.67 1.70 1n9uA20 ARG 2 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 1n9uA20 ARG 2 HD3 -0.10 -0.06 -0.03 -0.04 3.22 3.00 1n9uA20 VAL 3 H 0.03 0.20 0.10 -0.55 8.24 8.03 1n9uA20 VAL 3 HA 0.03 0.07 0.35 -0.75 4.13 3.83 1n9uA20 VAL 3 HB 0.05 0.00 0.09 -0.04 2.12 2.22 1n9uA20 VAL 3 HG13 0.04 -0.00 -0.01 -0.04 0.97 0.96 1n9uA20 VAL 3 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1n9uA20 TYR 4 H 0.09 0.12 -0.32 -0.55 8.29 7.63 1n9uA20 TYR 4 HA -0.02 0.13 0.75 -0.75 4.56 4.68 1n9uA20 TYR 4 HB2 -0.02 0.08 -0.10 -0.04 3.06 2.97 1n9uA20 TYR 4 HB3 -0.02 -0.08 -0.02 -0.04 2.98 2.82 1n9uA20 TYR 4 HD2 -0.03 -0.02 -0.02 -0.04 7.15 7.04 1n9uA20 TYR 4 HE2 -0.20 -0.02 -0.06 -0.04 6.85 6.54 1n9uA20 ILE 5 H -0.24 0.22 0.12 -0.55 8.25 7.80 1n9uA20 ILE 5 HA -0.39 0.16 0.84 -0.75 4.18 4.04 1n9uA20 ILE 5 HB -0.14 0.00 0.04 -0.04 1.89 1.75 1n9uA20 ILE 5 HG12 -0.12 0.01 -0.14 -0.04 1.49 1.20 1n9uA20 ILE 5 HG13 -0.10 0.00 -0.04 -0.04 1.21 1.03 1n9uA20 ILE 5 HG23 -0.14 -0.00 -0.24 -0.04 0.93 0.50 1n9uA20 ILE 5 HD13 -0.19 0.02 0.02 -0.04 0.88 0.69 1n9uA20 HIS 6 H -0.57 0.31 0.11 -0.55 8.41 7.71 1n9uA20 HIS 6 HA -0.17 0.21 0.52 -0.75 4.63 4.43 1n9uA20 HIS 6 HB2 -0.02 0.08 -0.17 -0.04 3.26 3.11 1n9uA20 HIS 6 HB3 -0.39 0.09 -0.14 -0.04 3.20 2.71 1n9uA20 HIS 6 HD2 -0.32 0.05 -0.17 -0.04 6.97 6.48 1n9uA20 HIS 6 HE1 0.04 0.00 -0.14 -0.04 7.75 7.60 1n9uA20 PRO 7 HA 0.02 0.14 0.72 -0.51 4.44 4.81 1n9uA20 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.40 1n9uA20 PRO 7 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 1n9uA20 PRO 7 HG2 0.17 0.07 0.06 -0.04 2.03 2.28 1n9uA20 PRO 7 HG3 0.07 0.05 0.06 -0.04 2.03 2.16 1n9uA20 PRO 7 HD2 0.12 0.17 0.22 -0.04 3.68 4.15 1n9uA20 PRO 7 HD3 0.02 0.14 0.05 -0.04 3.65 3.83 1n9uA20 PHE 8 H 0.33 0.18 -0.25 -0.55 8.34 8.05 1n9uA20 PHE 8 HA 0.19 0.06 0.60 -0.75 4.62 4.71 1n9uA20 PHE 8 HB2 0.07 0.17 -0.21 -0.04 3.15 3.14 1n9uA20 PHE 8 HB3 0.07 -0.04 -0.13 -0.04 3.06 2.91 1n9uA20 PHE 8 HD2 0.04 -0.01 0.01 -0.04 7.28 7.28 1n9uA20 PHE 8 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 1n9uA20 PHE 8 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1n9uA20 HIS 9 H -0.15 0.16 0.00 -0.55 8.41 7.87 1n9uA20 HIS 9 HA -0.52 0.12 0.38 -0.75 4.63 3.86 1n9uA20 HIS 9 HB2 -0.52 0.05 -0.09 -0.04 3.26 2.66 1n9uA20 HIS 9 HB3 -1.46 0.00 0.00 -0.04 3.20 1.70 1n9uA20 HIS 9 HD2 -0.20 -0.01 0.08 -0.04 6.97 6.79 1n9uA20 HIS 9 HE1 -0.06 -0.00 0.01 -0.04 7.75 7.65 1n9uA20 LEU 10 H -0.63 0.35 -0.02 -0.55 8.37 7.52 1n9uA20 LEU 10 HA -0.18 0.26 0.60 -0.75 4.35 4.27 1n9uA20 LEU 10 HB2 0.05 -0.03 0.03 -0.04 1.64 1.65 1n9uA20 LEU 10 HB3 0.01 0.05 0.06 -0.04 1.64 1.72 1n9uA20 LEU 10 HG -0.01 -0.00 -0.38 -0.04 1.64 1.21 1n9uA20 LEU 10 HD13 0.11 0.01 -0.04 -0.04 0.93 0.96 1n9uA20 LEU 10 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91