============================================================================= 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 3.214 1.212 -2.717 -99.200 -91.000 HIS 6 0.900 -1.073 3.157 1.263 -99.200 -91.000 PHE 8 1.000 1.301 8.465 6.436 -99.200 -91.000 HIS 9 0.900 1.626 6.644 -1.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA12 ASP 1 HA -0.01 -0.03 0.12 -0.75 4.63 3.96 1n9uA12 ASP 1 HB2 -0.00 -0.01 -0.04 -0.04 2.71 2.61 1n9uA12 ASP 1 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 1n9uA12 ARG 2 H -0.01 0.20 0.03 -0.55 8.46 8.12 1n9uA12 ARG 2 HA -0.00 0.15 0.85 -0.75 4.34 4.58 1n9uA12 ARG 2 HB2 -0.04 0.05 -0.18 -0.04 1.90 1.70 1n9uA12 ARG 2 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1n9uA12 ARG 2 HG2 -0.10 -0.04 -0.34 -0.04 1.67 1.15 1n9uA12 ARG 2 HG3 -0.01 -0.19 -0.14 -0.04 1.67 1.28 1n9uA12 ARG 2 HD2 -0.02 0.03 0.03 -0.04 3.22 3.21 1n9uA12 ARG 2 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1n9uA12 VAL 3 H 0.03 0.20 0.09 -0.55 8.24 8.01 1n9uA12 VAL 3 HA 0.04 0.10 0.50 -0.75 4.13 4.01 1n9uA12 VAL 3 HB 0.06 0.00 0.08 -0.04 2.12 2.22 1n9uA12 VAL 3 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 1n9uA12 VAL 3 HG23 0.02 0.01 -0.01 -0.04 0.95 0.94 1n9uA12 TYR 4 H 0.09 0.11 -0.23 -0.55 8.29 7.71 1n9uA12 TYR 4 HA 0.01 0.14 0.77 -0.75 4.56 4.72 1n9uA12 TYR 4 HB2 0.00 0.07 -0.13 -0.04 3.06 2.96 1n9uA12 TYR 4 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.88 1n9uA12 TYR 4 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 1n9uA12 TYR 4 HE2 -0.14 -0.03 -0.04 -0.04 6.85 6.60 1n9uA12 ILE 5 H -0.23 0.22 0.11 -0.55 8.25 7.80 1n9uA12 ILE 5 HA -0.34 0.15 0.78 -0.75 4.18 4.01 1n9uA12 ILE 5 HB -0.12 0.00 0.04 -0.04 1.89 1.77 1n9uA12 ILE 5 HG12 -0.11 0.00 -0.12 -0.04 1.49 1.23 1n9uA12 ILE 5 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.04 1n9uA12 ILE 5 HG23 -0.13 -0.00 -0.25 -0.04 0.93 0.51 1n9uA12 ILE 5 HD13 -0.18 0.02 0.01 -0.04 0.88 0.70 1n9uA12 HIS 6 H -0.52 0.31 0.11 -0.55 8.41 7.76 1n9uA12 HIS 6 HA -0.15 0.20 0.48 -0.75 4.63 4.40 1n9uA12 HIS 6 HB2 0.03 0.11 -0.17 -0.04 3.26 3.19 1n9uA12 HIS 6 HB3 -0.29 0.08 -0.13 -0.04 3.20 2.82 1n9uA12 HIS 6 HD2 -0.32 0.05 -0.17 -0.04 6.97 6.49 1n9uA12 HIS 6 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.59 1n9uA12 PRO 7 HA 0.02 0.14 0.71 -0.51 4.44 4.79 1n9uA12 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 1n9uA12 PRO 7 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1n9uA12 PRO 7 HG2 0.16 0.07 0.06 -0.04 2.03 2.27 1n9uA12 PRO 7 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 1n9uA12 PRO 7 HD2 0.14 0.18 0.22 -0.04 3.68 4.18 1n9uA12 PRO 7 HD3 0.03 0.14 0.05 -0.04 3.65 3.83 1n9uA12 PHE 8 H 0.33 0.20 -0.24 -0.55 8.34 8.08 1n9uA12 PHE 8 HA 0.20 0.07 0.52 -0.75 4.62 4.65 1n9uA12 PHE 8 HB2 0.06 0.17 -0.19 -0.04 3.15 3.16 1n9uA12 PHE 8 HB3 0.07 -0.04 -0.14 -0.04 3.06 2.90 1n9uA12 PHE 8 HD2 0.03 0.02 -0.03 -0.04 7.28 7.26 1n9uA12 PHE 8 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 1n9uA12 PHE 8 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1n9uA12 HIS 9 H -0.31 0.19 -0.20 -0.55 8.41 7.55 1n9uA12 HIS 9 HA -0.47 0.13 0.43 -0.75 4.63 3.96 1n9uA12 HIS 9 HB2 -0.66 0.04 -0.05 -0.04 3.26 2.55 1n9uA12 HIS 9 HB3 -1.43 -0.00 0.09 -0.04 3.20 1.82 1n9uA12 HIS 9 HD2 -0.22 -0.02 0.05 -0.04 6.97 6.74 1n9uA12 HIS 9 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.66 1n9uA12 LEU 10 H -1.28 0.35 -0.11 -0.55 8.37 6.79 1n9uA12 LEU 10 HA -0.23 0.26 0.63 -0.75 4.35 4.25 1n9uA12 LEU 10 HB2 -0.36 -0.00 0.04 -0.04 1.64 1.27 1n9uA12 LEU 10 HB3 -0.08 0.05 0.06 -0.04 1.64 1.63 1n9uA12 LEU 10 HG -0.13 0.09 -0.32 -0.04 1.64 1.24 1n9uA12 LEU 10 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1n9uA12 LEU 10 HD23 0.01 0.02 0.00 -0.04 0.89 0.88