============================================================================= 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 3.077 1.168 -2.735 -99.200 -91.000 HIS 6 0.900 -0.994 3.202 1.213 -99.200 -91.000 PHE 8 1.000 1.424 8.377 6.641 -99.200 -91.000 HIS 9 0.900 1.514 6.896 -1.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA1 ASP 1 HA -0.01 -0.07 0.17 -0.75 4.63 3.96 1n9uA1 ASP 1 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.75 1n9uA1 ASP 1 HB3 -0.00 -0.03 -0.04 -0.04 2.70 2.58 1n9uA1 ARG 2 H -0.01 0.23 -0.00 -0.55 8.46 8.13 1n9uA1 ARG 2 HA -0.01 0.08 0.59 -0.75 4.34 4.25 1n9uA1 ARG 2 HB2 -0.05 -0.01 -0.08 -0.04 1.90 1.72 1n9uA1 ARG 2 HB3 -0.07 -0.03 -0.23 -0.04 1.80 1.42 1n9uA1 ARG 2 HG2 -0.04 0.22 0.11 -0.04 1.67 1.92 1n9uA1 ARG 2 HG3 -0.08 -0.04 -0.05 -0.04 1.67 1.46 1n9uA1 ARG 2 HD2 -0.17 0.04 0.10 -0.04 3.22 3.15 1n9uA1 ARG 2 HD3 -0.05 -0.13 0.11 -0.04 3.22 3.11 1n9uA1 VAL 3 H 0.02 0.18 0.07 -0.55 8.24 7.96 1n9uA1 VAL 3 HA 0.03 0.10 0.57 -0.75 4.13 4.08 1n9uA1 VAL 3 HB 0.06 0.01 0.08 -0.04 2.12 2.22 1n9uA1 VAL 3 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 1n9uA1 VAL 3 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1n9uA1 TYR 4 H 0.07 0.13 -0.22 -0.55 8.29 7.72 1n9uA1 TYR 4 HA -0.01 0.13 0.73 -0.75 4.56 4.66 1n9uA1 TYR 4 HB2 -0.02 0.08 -0.12 -0.04 3.06 2.96 1n9uA1 TYR 4 HB3 -0.02 -0.07 -0.01 -0.04 2.98 2.83 1n9uA1 TYR 4 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.06 1n9uA1 TYR 4 HE2 -0.17 -0.00 -0.04 -0.04 6.85 6.59 1n9uA1 ILE 5 H -0.09 0.23 0.12 -0.55 8.25 7.95 1n9uA1 ILE 5 HA -0.39 0.16 0.80 -0.75 4.18 4.00 1n9uA1 ILE 5 HB -0.09 -0.00 0.03 -0.04 1.89 1.78 1n9uA1 ILE 5 HG12 -0.11 0.00 -0.15 -0.04 1.49 1.20 1n9uA1 ILE 5 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.04 1n9uA1 ILE 5 HG23 -0.10 -0.00 -0.25 -0.04 0.93 0.53 1n9uA1 ILE 5 HD13 -0.19 0.03 0.02 -0.04 0.88 0.69 1n9uA1 HIS 6 H -0.53 0.30 0.11 -0.55 8.41 7.74 1n9uA1 HIS 6 HA -0.08 0.21 0.56 -0.75 4.63 4.57 1n9uA1 HIS 6 HB2 0.02 0.06 -0.18 -0.04 3.26 3.12 1n9uA1 HIS 6 HB3 -0.27 0.08 -0.15 -0.04 3.20 2.82 1n9uA1 HIS 6 HD2 -0.50 0.04 -0.15 -0.04 6.97 6.32 1n9uA1 HIS 6 HE1 0.05 0.02 -0.12 -0.04 7.75 7.65 1n9uA1 PRO 7 HA 0.04 0.15 0.71 -0.51 4.44 4.83 1n9uA1 PRO 7 HB2 0.11 0.03 0.03 -0.04 2.28 2.41 1n9uA1 PRO 7 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1n9uA1 PRO 7 HG2 0.17 0.06 0.06 -0.04 2.03 2.27 1n9uA1 PRO 7 HG3 0.08 0.05 0.05 -0.04 2.03 2.18 1n9uA1 PRO 7 HD2 0.15 0.16 0.22 -0.04 3.68 4.17 1n9uA1 PRO 7 HD3 0.06 0.15 0.05 -0.04 3.65 3.87 1n9uA1 PHE 8 H 0.33 0.19 -0.25 -0.55 8.34 8.05 1n9uA1 PHE 8 HA 0.19 0.07 0.51 -0.75 4.62 4.63 1n9uA1 PHE 8 HB2 0.07 0.20 -0.14 -0.04 3.15 3.24 1n9uA1 PHE 8 HB3 0.07 -0.03 -0.16 -0.04 3.06 2.90 1n9uA1 PHE 8 HD2 0.04 0.03 -0.00 -0.04 7.28 7.30 1n9uA1 PHE 8 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 1n9uA1 PHE 8 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1n9uA1 HIS 9 H 0.01 0.22 -0.17 -0.55 8.41 7.92 1n9uA1 HIS 9 HA -0.52 0.09 0.39 -0.75 4.63 3.84 1n9uA1 HIS 9 HB2 -0.51 0.06 -0.02 -0.04 3.26 2.75 1n9uA1 HIS 9 HB3 -1.52 0.02 0.07 -0.04 3.20 1.72 1n9uA1 HIS 9 HD2 -0.03 0.02 0.04 -0.04 6.97 6.95 1n9uA1 HIS 9 HE1 -0.04 0.00 -0.00 -0.04 7.75 7.66 1n9uA1 LEU 10 H -0.58 0.13 -0.09 -0.55 8.37 7.29 1n9uA1 LEU 10 HA -0.04 0.26 0.64 -0.75 4.35 4.46 1n9uA1 LEU 10 HB2 0.43 -0.00 0.05 -0.04 1.64 2.08 1n9uA1 LEU 10 HB3 0.15 0.05 0.06 -0.04 1.64 1.86 1n9uA1 LEU 10 HG 0.17 -0.13 -0.31 -0.04 1.64 1.32 1n9uA1 LEU 10 HD13 0.20 0.02 -0.01 -0.04 0.93 1.09 1n9uA1 LEU 10 HD23 0.09 0.03 0.02 -0.04 0.89 0.98