============================================================================= 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 2.959 1.132 -2.753 -99.200 -91.000 HIS 6 0.900 -1.081 3.259 1.320 -99.200 -91.000 PHE 8 1.000 1.296 8.526 6.457 -99.200 -91.000 HIS 9 0.900 1.334 6.968 -1.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA3 ASP 1 HA -0.01 -0.03 0.12 -0.75 4.63 3.96 1n9uA3 ASP 1 HB2 -0.00 -0.01 -0.07 -0.04 2.71 2.59 1n9uA3 ASP 1 HB3 -0.00 -0.05 0.07 -0.04 2.70 2.68 1n9uA3 ARG 2 H -0.01 0.23 0.08 -0.55 8.46 8.21 1n9uA3 ARG 2 HA 0.01 0.15 0.74 -0.75 4.34 4.48 1n9uA3 ARG 2 HB2 -0.04 -0.05 -0.01 -0.04 1.90 1.76 1n9uA3 ARG 2 HB3 -0.02 0.06 -0.17 -0.04 1.80 1.63 1n9uA3 ARG 2 HG2 -0.05 0.06 0.06 -0.04 1.67 1.70 1n9uA3 ARG 2 HG3 -0.01 0.06 0.11 -0.04 1.67 1.78 1n9uA3 ARG 2 HD2 -0.02 0.09 -0.25 -0.04 3.22 2.99 1n9uA3 ARG 2 HD3 -0.05 -0.06 -0.10 -0.04 3.22 2.98 1n9uA3 VAL 3 H 0.04 0.18 0.11 -0.55 8.24 8.02 1n9uA3 VAL 3 HA 0.03 0.13 0.65 -0.75 4.13 4.19 1n9uA3 VAL 3 HB 0.05 0.00 0.08 -0.04 2.12 2.22 1n9uA3 VAL 3 HG13 0.04 -0.00 0.02 -0.04 0.97 0.98 1n9uA3 VAL 3 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1n9uA3 TYR 4 H 0.11 0.15 -0.09 -0.55 8.29 7.91 1n9uA3 TYR 4 HA -0.00 0.14 0.72 -0.75 4.56 4.66 1n9uA3 TYR 4 HB2 -0.01 0.08 -0.14 -0.04 3.06 2.95 1n9uA3 TYR 4 HB3 -0.02 -0.07 -0.02 -0.04 2.98 2.83 1n9uA3 TYR 4 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 1n9uA3 TYR 4 HE2 -0.09 -0.02 -0.07 -0.04 6.85 6.63 1n9uA3 ILE 5 H -0.38 0.26 0.15 -0.55 8.25 7.73 1n9uA3 ILE 5 HA -0.36 0.17 0.81 -0.75 4.18 4.05 1n9uA3 ILE 5 HB -0.15 -0.01 -0.01 -0.04 1.89 1.68 1n9uA3 ILE 5 HG12 -0.11 -0.00 -0.18 -0.04 1.49 1.15 1n9uA3 ILE 5 HG13 -0.10 0.01 -0.06 -0.04 1.21 1.01 1n9uA3 ILE 5 HG23 -0.15 -0.00 -0.25 -0.04 0.93 0.49 1n9uA3 ILE 5 HD13 -0.18 0.03 0.04 -0.04 0.88 0.72 1n9uA3 HIS 6 H -0.49 0.31 0.10 -0.55 8.41 7.78 1n9uA3 HIS 6 HA -0.17 0.22 0.59 -0.75 4.63 4.51 1n9uA3 HIS 6 HB2 0.02 0.08 -0.20 -0.04 3.26 3.12 1n9uA3 HIS 6 HB3 -0.25 0.07 -0.15 -0.04 3.20 2.84 1n9uA3 HIS 6 HD2 -0.10 0.03 -0.15 -0.04 6.97 6.71 1n9uA3 HIS 6 HE1 0.02 0.02 -0.12 -0.04 7.75 7.63 1n9uA3 PRO 7 HA 0.02 0.15 0.71 -0.51 4.44 4.81 1n9uA3 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 1n9uA3 PRO 7 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1n9uA3 PRO 7 HG2 0.15 0.06 0.06 -0.04 2.03 2.25 1n9uA3 PRO 7 HG3 0.06 0.05 0.06 -0.04 2.03 2.15 1n9uA3 PRO 7 HD2 0.12 0.16 0.22 -0.04 3.68 4.14 1n9uA3 PRO 7 HD3 0.01 0.15 0.05 -0.04 3.65 3.82 1n9uA3 PHE 8 H 0.33 0.19 -0.24 -0.55 8.34 8.06 1n9uA3 PHE 8 HA 0.21 0.07 0.50 -0.75 4.62 4.65 1n9uA3 PHE 8 HB2 0.07 0.20 -0.14 -0.04 3.15 3.24 1n9uA3 PHE 8 HB3 0.07 -0.03 -0.15 -0.04 3.06 2.91 1n9uA3 PHE 8 HD2 0.04 0.06 -0.01 -0.04 7.28 7.33 1n9uA3 PHE 8 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.37 1n9uA3 PHE 8 HZ -0.02 0.06 -0.02 -0.04 7.32 7.30 1n9uA3 HIS 9 H -0.28 0.22 -0.15 -0.55 8.41 7.65 1n9uA3 HIS 9 HA -0.53 0.10 0.40 -0.75 4.63 3.85 1n9uA3 HIS 9 HB2 -0.50 0.05 -0.02 -0.04 3.26 2.76 1n9uA3 HIS 9 HB3 -1.49 0.02 0.07 -0.04 3.20 1.76 1n9uA3 HIS 9 HD2 -0.00 0.02 0.04 -0.04 6.97 6.99 1n9uA3 HIS 9 HE1 -0.09 0.00 -0.00 -0.04 7.75 7.62 1n9uA3 LEU 10 H -1.30 0.13 -0.11 -0.55 8.37 6.55 1n9uA3 LEU 10 HA -0.24 0.27 0.60 -0.75 4.35 4.23 1n9uA3 LEU 10 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 1n9uA3 LEU 10 HB3 -0.04 0.05 0.07 -0.04 1.64 1.68 1n9uA3 LEU 10 HG -0.06 0.14 -0.24 -0.04 1.64 1.43 1n9uA3 LEU 10 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.90 1n9uA3 LEU 10 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91