============================================================================= 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 3.106 1.202 -2.718 -99.200 -91.000 HIS 6 0.900 -0.948 3.073 1.136 -99.200 -91.000 PHE 8 1.000 1.374 8.325 6.491 -99.200 -91.000 HIS 9 0.900 1.879 6.773 -1.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA4 ASP 1 HA -0.01 -0.07 0.18 -0.75 4.63 3.98 1n9uA4 ASP 1 HB2 -0.00 -0.03 -0.05 -0.04 2.71 2.59 1n9uA4 ASP 1 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.68 1n9uA4 ARG 2 H -0.01 0.25 0.04 -0.55 8.46 8.19 1n9uA4 ARG 2 HA -0.01 0.09 0.59 -0.75 4.34 4.26 1n9uA4 ARG 2 HB2 -0.05 -0.02 -0.06 -0.04 1.90 1.73 1n9uA4 ARG 2 HB3 -0.06 -0.03 -0.29 -0.04 1.80 1.37 1n9uA4 ARG 2 HG2 -0.04 0.20 0.09 -0.04 1.67 1.87 1n9uA4 ARG 2 HG3 -0.08 -0.02 -0.11 -0.04 1.67 1.41 1n9uA4 ARG 2 HD2 -0.18 -0.01 0.04 -0.04 3.22 3.03 1n9uA4 ARG 2 HD3 -0.08 -0.03 0.11 -0.04 3.22 3.18 1n9uA4 VAL 3 H 0.03 0.18 0.08 -0.55 8.24 7.97 1n9uA4 VAL 3 HA 0.03 0.12 0.67 -0.75 4.13 4.21 1n9uA4 VAL 3 HB 0.06 0.01 0.07 -0.04 2.12 2.22 1n9uA4 VAL 3 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 1n9uA4 VAL 3 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1n9uA4 TYR 4 H 0.07 0.11 -0.15 -0.55 8.29 7.77 1n9uA4 TYR 4 HA -0.01 0.15 0.78 -0.75 4.56 4.72 1n9uA4 TYR 4 HB2 -0.02 0.07 -0.15 -0.04 3.06 2.92 1n9uA4 TYR 4 HB3 -0.02 -0.07 0.00 -0.04 2.98 2.85 1n9uA4 TYR 4 HD2 -0.04 -0.02 0.00 -0.04 7.15 7.05 1n9uA4 TYR 4 HE2 -0.21 0.00 -0.04 -0.04 6.85 6.56 1n9uA4 ILE 5 H -0.04 0.24 0.13 -0.55 8.25 8.02 1n9uA4 ILE 5 HA -0.40 0.17 0.82 -0.75 4.18 4.02 1n9uA4 ILE 5 HB -0.08 -0.01 0.02 -0.04 1.89 1.79 1n9uA4 ILE 5 HG12 -0.11 -0.01 -0.18 -0.04 1.49 1.15 1n9uA4 ILE 5 HG13 -0.08 0.01 -0.06 -0.04 1.21 1.03 1n9uA4 ILE 5 HG23 -0.10 -0.00 -0.25 -0.04 0.93 0.53 1n9uA4 ILE 5 HD13 -0.19 0.02 0.01 -0.04 0.88 0.68 1n9uA4 HIS 6 H -0.60 0.32 0.12 -0.55 8.41 7.70 1n9uA4 HIS 6 HA -0.06 0.20 0.53 -0.75 4.63 4.55 1n9uA4 HIS 6 HB2 0.02 0.08 -0.17 -0.04 3.26 3.16 1n9uA4 HIS 6 HB3 -0.25 0.08 -0.12 -0.04 3.20 2.86 1n9uA4 HIS 6 HD2 -0.65 0.04 -0.18 -0.04 6.97 6.13 1n9uA4 HIS 6 HE1 -0.01 0.02 -0.11 -0.04 7.75 7.61 1n9uA4 PRO 7 HA 0.03 0.15 0.70 -0.51 4.44 4.81 1n9uA4 PRO 7 HB2 0.10 0.03 0.03 -0.04 2.28 2.40 1n9uA4 PRO 7 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1n9uA4 PRO 7 HG2 0.19 0.05 0.06 -0.04 2.03 2.29 1n9uA4 PRO 7 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 1n9uA4 PRO 7 HD2 0.17 0.17 0.23 -0.04 3.68 4.21 1n9uA4 PRO 7 HD3 0.07 0.15 0.06 -0.04 3.65 3.89 1n9uA4 PHE 8 H 0.33 0.20 -0.24 -0.55 8.34 8.08 1n9uA4 PHE 8 HA 0.18 0.08 0.54 -0.75 4.62 4.67 1n9uA4 PHE 8 HB2 0.07 0.18 -0.21 -0.04 3.15 3.15 1n9uA4 PHE 8 HB3 0.08 -0.03 -0.14 -0.04 3.06 2.93 1n9uA4 PHE 8 HD2 0.04 0.05 -0.01 -0.04 7.28 7.32 1n9uA4 PHE 8 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 1n9uA4 PHE 8 HZ -0.01 0.05 -0.02 -0.04 7.32 7.29 1n9uA4 HIS 9 H -0.23 0.22 -0.21 -0.55 8.41 7.64 1n9uA4 HIS 9 HA -0.57 0.08 0.39 -0.75 4.63 3.78 1n9uA4 HIS 9 HB2 -0.59 0.07 -0.03 -0.04 3.26 2.67 1n9uA4 HIS 9 HB3 -1.48 0.02 0.08 -0.04 3.20 1.78 1n9uA4 HIS 9 HD2 -0.24 0.00 0.06 -0.04 6.97 6.75 1n9uA4 HIS 9 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.66 1n9uA4 LEU 10 H -1.11 0.13 -0.08 -0.55 8.37 6.76 1n9uA4 LEU 10 HA -0.21 0.25 0.62 -0.75 4.35 4.26 1n9uA4 LEU 10 HB2 0.06 -0.00 0.03 -0.04 1.64 1.68 1n9uA4 LEU 10 HB3 0.02 0.05 0.05 -0.04 1.64 1.73 1n9uA4 LEU 10 HG -0.02 -0.20 -0.37 -0.04 1.64 1.01 1n9uA4 LEU 10 HD13 0.18 0.02 -0.02 -0.04 0.93 1.07 1n9uA4 LEU 10 HD23 0.01 0.04 0.02 -0.04 0.89 0.92