============================================================================= 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 1 0.840 -7.827 -1.701 1.287 -99.200 -91.000 TRP 4 1.040 -0.755 -3.894 5.575 -99.200 -91.000 TRP6 4 1.020 -0.874 -5.215 3.624 -99.200 -91.000 PHE 11 1.000 6.057 -4.330 0.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o0sA4 TYR 1 HA -0.08 -0.08 0.17 -0.75 4.56 3.83 2o0sA4 TYR 1 HB2 -0.06 -0.05 0.03 -0.04 3.06 2.94 2o0sA4 TYR 1 HB3 -0.05 -0.00 0.03 -0.04 2.98 2.91 2o0sA4 TYR 1 HD2 -0.09 -0.11 -0.10 -0.04 7.15 6.80 2o0sA4 TYR 1 HE2 -0.09 -0.29 -0.31 -0.04 6.85 6.12 2o0sA4 VAL 2 H 0.06 0.05 0.03 -0.55 8.24 7.82 2o0sA4 VAL 2 HA -0.54 0.13 0.34 -0.75 4.13 3.31 2o0sA4 VAL 2 HB -0.41 0.12 0.12 -0.04 2.12 1.91 2o0sA4 VAL 2 HG13 -0.38 -0.05 -0.12 -0.04 0.97 0.39 2o0sA4 VAL 2 HG23 -2.05 0.04 0.09 -0.04 0.95 -1.00 2o0sA4 LEU 3 H -1.27 -0.05 0.17 -0.55 8.37 6.67 2o0sA4 LEU 3 HA -0.43 0.32 0.91 -0.75 4.35 4.39 2o0sA4 LEU 3 HB2 -0.23 0.03 0.09 -0.04 1.64 1.49 2o0sA4 LEU 3 HB3 -0.44 0.09 -0.07 -0.04 1.64 1.18 2o0sA4 LEU 3 HG -0.27 0.05 -0.02 -0.04 1.64 1.35 2o0sA4 LEU 3 HD13 -1.66 -0.06 0.07 -0.04 0.93 -0.76 2o0sA4 LEU 3 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.52 2o0sA4 TRP 4 H -1.09 -0.02 0.10 -0.55 7.97 6.41 2o0sA4 TRP 4 HA 0.07 0.23 0.90 -0.75 4.62 5.07 2o0sA4 TRP 4 HB2 0.02 -0.07 0.11 -0.04 3.23 3.25 2o0sA4 TRP 4 HB3 0.03 0.10 0.01 -0.04 3.23 3.33 2o0sA4 TRP 4 HD1 0.02 0.06 -0.04 -0.04 7.22 7.21 2o0sA4 TRP 4 HE1 0.01 0.06 -0.01 -0.04 10.20 10.21 2o0sA4 TRP 4 HE3 -0.02 0.04 -0.99 -0.04 7.59 6.58 2o0sA4 TRP 4 HZ2 -0.01 0.05 -0.00 -0.04 7.44 7.43 2o0sA4 TRP 4 HZ3 -0.07 0.31 -0.09 -0.04 7.13 7.24 2o0sA4 TRP 4 HH2 -0.04 0.06 -0.01 -0.04 7.19 7.16 2o0sA4 LYS 5 H 0.35 0.18 -0.37 -0.55 8.42 8.03 2o0sA4 LYS 5 HA 0.36 0.25 0.37 -0.75 4.32 4.55 2o0sA4 LYS 5 HB2 0.33 -0.11 -0.08 -0.04 1.87 1.97 2o0sA4 LYS 5 HB3 -0.08 0.09 -0.16 -0.04 1.79 1.60 2o0sA4 LYS 5 HG2 0.23 0.21 -0.01 -0.04 1.46 1.84 2o0sA4 LYS 5 HG3 0.20 -0.13 -0.01 -0.04 1.46 1.48 2o0sA4 LYS 5 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 2o0sA4 LYS 5 HD3 0.02 0.07 -0.02 -0.04 1.68 1.72 2o0sA4 LYS 5 HE2 0.07 0.10 -0.00 -0.04 2.99 3.11 2o0sA4 LYS 5 HE3 0.08 -0.07 0.00 -0.04 2.99 2.96 2o0sA4 ARG 6 H 0.13 0.01 -0.32 -0.55 8.46 7.72 2o0sA4 ARG 6 HA -0.03 0.13 0.30 -0.75 4.34 3.98 2o0sA4 ARG 6 HB2 0.07 -0.24 0.10 -0.04 1.90 1.80 2o0sA4 ARG 6 HB3 0.02 0.08 0.01 -0.04 1.80 1.87 2o0sA4 ARG 6 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.56 2o0sA4 ARG 6 HG3 0.09 0.05 0.03 -0.04 1.67 1.80 2o0sA4 ARG 6 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2o0sA4 ARG 6 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 2o0sA4 LYS 7 H 0.10 -0.19 -0.05 -0.55 8.42 7.72 2o0sA4 LYS 7 HA 0.04 0.25 0.63 -0.75 4.32 4.49 2o0sA4 LYS 7 HB2 0.05 -0.05 -0.04 -0.04 1.87 1.79 2o0sA4 LYS 7 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 2o0sA4 LYS 7 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2o0sA4 LYS 7 HG3 0.02 0.33 0.02 -0.04 1.46 1.78 2o0sA4 LYS 7 HD2 0.01 0.06 -0.14 -0.04 1.69 1.58 2o0sA4 LYS 7 HD3 0.03 -0.25 -0.52 -0.04 1.68 0.89 2o0sA4 LYS 7 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.85 2o0sA4 LYS 7 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 2o0sA4 ARG 8 H 0.11 -0.10 0.10 -0.55 8.46 8.01 2o0sA4 ARG 8 HA 0.07 0.08 0.37 -0.75 4.34 4.11 2o0sA4 ARG 8 HB2 0.25 -0.11 0.18 -0.04 1.90 2.18 2o0sA4 ARG 8 HB3 0.13 0.06 0.02 -0.04 1.80 1.96 2o0sA4 ARG 8 HG2 0.15 0.03 0.06 -0.04 1.67 1.87 2o0sA4 ARG 8 HG3 0.09 0.04 0.10 -0.04 1.67 1.85 2o0sA4 ARG 8 HD2 0.09 -0.01 0.06 -0.04 3.22 3.32 2o0sA4 ARG 8 HD3 0.15 -0.07 0.10 -0.04 3.22 3.37 2o0sA4 MET 9 H 0.06 0.16 -0.67 -0.55 8.47 7.47 2o0sA4 MET 9 HA -0.02 0.18 0.81 -0.75 4.52 4.74 2o0sA4 MET 9 HB2 -0.34 0.23 -0.04 -0.04 2.15 1.96 2o0sA4 MET 9 HB3 -0.97 -0.29 0.13 -0.04 2.03 0.85 2o0sA4 MET 9 HG2 -0.41 0.05 0.05 -0.04 2.63 2.28 2o0sA4 MET 9 HG3 -0.99 -0.01 -0.19 -0.04 2.56 1.33 2o0sA4 MET 9 HE3 -0.91 -0.01 0.02 -0.04 2.10 1.16 2o0sA4 ILE 10 H 0.05 0.73 -0.18 -0.55 8.25 8.30 2o0sA4 ILE 10 HA 0.00 0.14 0.25 -0.75 4.18 3.81 2o0sA4 ILE 10 HB 0.13 -0.08 0.10 -0.04 1.89 2.00 2o0sA4 ILE 10 HG12 0.03 0.08 0.13 -0.04 1.49 1.69 2o0sA4 ILE 10 HG13 0.05 0.09 0.24 -0.04 1.21 1.55 2o0sA4 ILE 10 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 2o0sA4 ILE 10 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 2o0sA4 PHE 11 H 0.42 0.02 -0.28 -0.55 8.34 7.94 2o0sA4 PHE 11 HA -0.01 0.02 0.34 -0.75 4.62 4.21 2o0sA4 PHE 11 HB2 -0.03 0.01 -0.00 -0.04 3.15 3.08 2o0sA4 PHE 11 HB3 -0.04 -0.02 0.07 -0.04 3.06 3.03 2o0sA4 PHE 11 HD2 -0.07 0.01 -0.14 -0.04 7.28 7.04 2o0sA4 PHE 11 HE2 -0.16 0.08 0.05 -0.04 7.38 7.31 2o0sA4 PHE 11 HZ -0.28 0.02 0.03 -0.04 7.32 7.04 2o0sA4 ILE 12 H -1.86 0.10 -0.22 -0.55 8.25 5.71 2o0sA4 ILE 12 HA -0.18 0.18 0.47 -0.75 4.18 3.90 2o0sA4 ILE 12 HB -0.37 -0.07 -0.06 -0.04 1.89 1.35 2o0sA4 ILE 12 HG12 0.03 -0.07 -0.03 -0.04 1.49 1.39 2o0sA4 ILE 12 HG13 -0.02 0.24 0.13 -0.04 1.21 1.52 2o0sA4 ILE 12 HG23 -0.05 -0.02 0.03 -0.04 0.93 0.85 2o0sA4 ILE 12 HD13 0.23 -0.10 -0.34 -0.04 0.88 0.63