============================================================================= 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 3.117 1.150 -2.779 -99.200 -91.000 HIS 6 0.900 -0.987 3.167 1.201 -99.200 -91.000 PHE 8 1.000 1.280 8.364 6.542 -99.200 -91.000 HIS 9 0.900 1.667 6.844 -1.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA17 ASP 1 HA -0.01 -0.05 0.16 -0.75 4.63 3.98 1n9uA17 ASP 1 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 1n9uA17 ASP 1 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 1n9uA17 ARG 2 H -0.01 0.26 0.08 -0.55 8.46 8.24 1n9uA17 ARG 2 HA -0.00 0.10 0.60 -0.75 4.34 4.29 1n9uA17 ARG 2 HB2 -0.05 -0.05 -0.05 -0.04 1.90 1.71 1n9uA17 ARG 2 HB3 -0.05 0.11 0.07 -0.04 1.80 1.90 1n9uA17 ARG 2 HG2 -0.04 0.22 -0.03 -0.04 1.67 1.78 1n9uA17 ARG 2 HG3 -0.05 -0.01 -0.22 -0.04 1.67 1.34 1n9uA17 ARG 2 HD2 -0.10 -0.04 0.00 -0.04 3.22 3.04 1n9uA17 ARG 2 HD3 -0.15 0.04 0.08 -0.04 3.22 3.15 1n9uA17 VAL 3 H 0.03 0.18 0.11 -0.55 8.24 8.01 1n9uA17 VAL 3 HA 0.03 0.13 0.63 -0.75 4.13 4.16 1n9uA17 VAL 3 HB 0.06 0.00 0.08 -0.04 2.12 2.22 1n9uA17 VAL 3 HG13 0.03 0.00 0.03 -0.04 0.97 1.00 1n9uA17 VAL 3 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1n9uA17 TYR 4 H 0.08 0.16 -0.12 -0.55 8.29 7.86 1n9uA17 TYR 4 HA -0.01 0.13 0.70 -0.75 4.56 4.63 1n9uA17 TYR 4 HB2 -0.01 0.09 -0.14 -0.04 3.06 2.95 1n9uA17 TYR 4 HB3 -0.02 -0.07 -0.03 -0.04 2.98 2.82 1n9uA17 TYR 4 HD2 -0.02 -0.02 -0.00 -0.04 7.15 7.06 1n9uA17 TYR 4 HE2 -0.16 0.00 -0.04 -0.04 6.85 6.61 1n9uA17 ILE 5 H -0.06 0.26 0.15 -0.55 8.25 8.05 1n9uA17 ILE 5 HA -0.40 0.18 0.81 -0.75 4.18 4.02 1n9uA17 ILE 5 HB -0.08 -0.01 -0.01 -0.04 1.89 1.75 1n9uA17 ILE 5 HG12 -0.11 0.01 -0.20 -0.04 1.49 1.15 1n9uA17 ILE 5 HG13 -0.09 0.01 -0.07 -0.04 1.21 1.02 1n9uA17 ILE 5 HG23 -0.10 -0.00 -0.25 -0.04 0.93 0.54 1n9uA17 ILE 5 HD13 -0.20 0.02 0.03 -0.04 0.88 0.69 1n9uA17 HIS 6 H -0.56 0.31 0.11 -0.55 8.41 7.72 1n9uA17 HIS 6 HA -0.08 0.21 0.59 -0.75 4.63 4.60 1n9uA17 HIS 6 HB2 0.01 0.09 -0.17 -0.04 3.26 3.15 1n9uA17 HIS 6 HB3 -0.29 0.07 -0.13 -0.04 3.20 2.80 1n9uA17 HIS 6 HD2 -0.56 0.02 -0.16 -0.04 6.97 6.23 1n9uA17 HIS 6 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.57 1n9uA17 PRO 7 HA 0.03 0.15 0.71 -0.51 4.44 4.82 1n9uA17 PRO 7 HB2 0.10 0.03 0.03 -0.04 2.28 2.40 1n9uA17 PRO 7 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1n9uA17 PRO 7 HG2 0.17 0.05 0.06 -0.04 2.03 2.27 1n9uA17 PRO 7 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 1n9uA17 PRO 7 HD2 0.17 0.16 0.23 -0.04 3.68 4.20 1n9uA17 PRO 7 HD3 0.06 0.15 0.06 -0.04 3.65 3.88 1n9uA17 PHE 8 H 0.33 0.19 -0.24 -0.55 8.34 8.07 1n9uA17 PHE 8 HA 0.18 0.07 0.53 -0.75 4.62 4.65 1n9uA17 PHE 8 HB2 0.06 0.19 -0.18 -0.04 3.15 3.18 1n9uA17 PHE 8 HB3 0.07 -0.03 -0.14 -0.04 3.06 2.92 1n9uA17 PHE 8 HD2 0.03 0.06 -0.02 -0.04 7.28 7.31 1n9uA17 PHE 8 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 1n9uA17 PHE 8 HZ -0.02 0.04 -0.02 -0.04 7.32 7.28 1n9uA17 HIS 9 H -0.35 0.21 -0.18 -0.55 8.41 7.55 1n9uA17 HIS 9 HA -0.54 0.09 0.39 -0.75 4.63 3.81 1n9uA17 HIS 9 HB2 -0.54 0.07 -0.03 -0.04 3.26 2.72 1n9uA17 HIS 9 HB3 -1.56 0.02 0.07 -0.04 3.20 1.68 1n9uA17 HIS 9 HD2 0.02 0.03 0.04 -0.04 6.97 7.02 1n9uA17 HIS 9 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 1n9uA17 LEU 10 H -1.16 0.13 -0.08 -0.55 8.37 6.71 1n9uA17 LEU 10 HA -0.22 0.26 0.65 -0.75 4.35 4.28 1n9uA17 LEU 10 HB2 -0.21 0.01 0.04 -0.04 1.64 1.44 1n9uA17 LEU 10 HB3 -0.05 0.06 0.05 -0.04 1.64 1.66 1n9uA17 LEU 10 HG -0.13 -0.20 -0.38 -0.04 1.64 0.89 1n9uA17 LEU 10 HD13 0.15 0.02 -0.01 -0.04 0.93 1.05 1n9uA17 LEU 10 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88