============================================================================= 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 -7.712 -1.847 1.085 -99.200 -91.000 TRP 4 1.040 -0.776 -3.840 5.687 -99.200 -91.000 TRP6 4 1.020 -0.735 -5.118 3.704 -99.200 -91.000 PHE 11 1.000 5.919 -4.392 0.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o0sA3 TYR 1 HA -0.08 -0.08 0.17 -0.75 4.56 3.82 2o0sA3 TYR 1 HB2 -0.06 -0.05 0.03 -0.04 3.06 2.94 2o0sA3 TYR 1 HB3 -0.05 -0.00 0.03 -0.04 2.98 2.91 2o0sA3 TYR 1 HD2 -0.10 -0.12 -0.10 -0.04 7.15 6.79 2o0sA3 TYR 1 HE2 -0.10 -0.29 -0.31 -0.04 6.85 6.12 2o0sA3 VAL 2 H 0.05 0.04 0.03 -0.55 8.24 7.82 2o0sA3 VAL 2 HA -0.55 0.13 0.34 -0.75 4.13 3.30 2o0sA3 VAL 2 HB -0.42 0.11 0.12 -0.04 2.12 1.89 2o0sA3 VAL 2 HG13 -0.39 -0.04 -0.12 -0.04 0.97 0.39 2o0sA3 VAL 2 HG23 -2.06 0.04 0.10 -0.04 0.95 -1.01 2o0sA3 LEU 3 H -1.28 -0.06 0.17 -0.55 8.37 6.66 2o0sA3 LEU 3 HA -0.43 0.32 0.90 -0.75 4.35 4.39 2o0sA3 LEU 3 HB2 -0.23 0.03 0.09 -0.04 1.64 1.49 2o0sA3 LEU 3 HB3 -0.44 0.08 -0.07 -0.04 1.64 1.17 2o0sA3 LEU 3 HG -0.28 0.05 -0.02 -0.04 1.64 1.34 2o0sA3 LEU 3 HD13 -1.66 -0.07 0.07 -0.04 0.93 -0.77 2o0sA3 LEU 3 HD23 -0.04 -0.00 -0.29 -0.04 0.89 0.52 2o0sA3 TRP 4 H -1.10 -0.03 0.10 -0.55 7.97 6.39 2o0sA3 TRP 4 HA 0.07 0.23 0.90 -0.75 4.62 5.06 2o0sA3 TRP 4 HB2 0.01 -0.05 0.13 -0.04 3.23 3.28 2o0sA3 TRP 4 HB3 0.02 0.09 0.01 -0.04 3.23 3.32 2o0sA3 TRP 4 HD1 0.01 0.05 -0.04 -0.04 7.22 7.21 2o0sA3 TRP 4 HE1 -0.00 0.05 -0.01 -0.04 10.20 10.20 2o0sA3 TRP 4 HE3 -0.04 0.09 -0.99 -0.04 7.59 6.61 2o0sA3 TRP 4 HZ2 -0.02 0.05 -0.00 -0.04 7.44 7.42 2o0sA3 TRP 4 HZ3 -0.10 0.25 -0.09 -0.04 7.13 7.16 2o0sA3 TRP 4 HH2 -0.06 0.03 -0.01 -0.04 7.19 7.12 2o0sA3 LYS 5 H 0.34 0.17 -0.38 -0.55 8.42 8.00 2o0sA3 LYS 5 HA 0.35 0.34 0.33 -0.75 4.32 4.59 2o0sA3 LYS 5 HB2 0.33 -0.12 -0.09 -0.04 1.87 1.95 2o0sA3 LYS 5 HB3 -0.08 0.08 -0.17 -0.04 1.79 1.58 2o0sA3 LYS 5 HG2 0.08 0.11 -0.01 -0.04 1.46 1.60 2o0sA3 LYS 5 HG3 0.27 0.10 -0.04 -0.04 1.46 1.75 2o0sA3 LYS 5 HD2 0.17 -0.23 0.03 -0.04 1.69 1.63 2o0sA3 LYS 5 HD3 0.14 0.04 -0.03 -0.04 1.68 1.79 2o0sA3 LYS 5 HE2 0.06 0.11 -0.00 -0.04 2.99 3.11 2o0sA3 LYS 5 HE3 0.08 -0.03 0.01 -0.04 2.99 3.02 2o0sA3 ARG 6 H 0.13 0.00 -0.37 -0.55 8.46 7.67 2o0sA3 ARG 6 HA -0.03 0.11 0.28 -0.75 4.34 3.95 2o0sA3 ARG 6 HB2 0.03 0.08 0.05 -0.04 1.90 2.02 2o0sA3 ARG 6 HB3 0.09 -0.16 0.08 -0.04 1.80 1.77 2o0sA3 ARG 6 HG2 0.03 0.02 -0.02 -0.04 1.67 1.66 2o0sA3 ARG 6 HG3 0.04 -0.04 -0.20 -0.04 1.67 1.42 2o0sA3 ARG 6 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 2o0sA3 ARG 6 HD3 0.00 0.06 -0.13 -0.04 3.22 3.11 2o0sA3 LYS 7 H 0.09 -0.17 -0.06 -0.55 8.42 7.73 2o0sA3 LYS 7 HA 0.04 0.25 0.62 -0.75 4.32 4.48 2o0sA3 LYS 7 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.78 2o0sA3 LYS 7 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 2o0sA3 LYS 7 HG2 0.02 0.16 0.04 -0.04 1.46 1.65 2o0sA3 LYS 7 HG3 0.02 -0.10 -0.57 -0.04 1.46 0.77 2o0sA3 LYS 7 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2o0sA3 LYS 7 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2o0sA3 LYS 7 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.88 2o0sA3 LYS 7 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2o0sA3 ARG 8 H 0.09 -0.07 0.10 -0.55 8.46 8.03 2o0sA3 ARG 8 HA 0.05 0.07 0.37 -0.75 4.34 4.08 2o0sA3 ARG 8 HB2 0.17 -0.07 0.16 -0.04 1.90 2.12 2o0sA3 ARG 8 HB3 0.05 0.05 0.01 -0.04 1.80 1.88 2o0sA3 ARG 8 HG2 0.11 0.03 0.06 -0.04 1.67 1.82 2o0sA3 ARG 8 HG3 0.05 0.04 0.09 -0.04 1.67 1.82 2o0sA3 ARG 8 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 2o0sA3 ARG 8 HD3 0.09 -0.12 0.10 -0.04 3.22 3.26 2o0sA3 MET 9 H 0.04 0.12 -0.71 -0.55 8.47 7.38 2o0sA3 MET 9 HA -0.01 0.15 0.79 -0.75 4.52 4.70 2o0sA3 MET 9 HB2 -0.36 0.20 -0.05 -0.04 2.15 1.90 2o0sA3 MET 9 HB3 -0.99 -0.18 0.12 -0.04 2.03 0.95 2o0sA3 MET 9 HG2 -0.37 0.04 0.06 -0.04 2.63 2.32 2o0sA3 MET 9 HG3 -0.83 -0.01 -0.20 -0.04 2.56 1.48 2o0sA3 MET 9 HE3 -0.94 -0.02 0.02 -0.04 2.10 1.12 2o0sA3 ILE 10 H 0.05 0.70 -0.17 -0.55 8.25 8.27 2o0sA3 ILE 10 HA 0.01 0.15 0.25 -0.75 4.18 3.84 2o0sA3 ILE 10 HB 0.13 -0.09 0.11 -0.04 1.89 1.99 2o0sA3 ILE 10 HG12 0.04 0.09 0.14 -0.04 1.49 1.71 2o0sA3 ILE 10 HG13 0.05 0.11 0.25 -0.04 1.21 1.58 2o0sA3 ILE 10 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 2o0sA3 ILE 10 HD13 0.04 -0.03 0.05 -0.04 0.88 0.90 2o0sA3 PHE 11 H 0.43 0.01 -0.28 -0.55 8.34 7.95 2o0sA3 PHE 11 HA 0.00 0.00 0.34 -0.75 4.62 4.21 2o0sA3 PHE 11 HB2 -0.02 0.00 -0.00 -0.04 3.15 3.08 2o0sA3 PHE 11 HB3 -0.03 -0.02 0.07 -0.04 3.06 3.04 2o0sA3 PHE 11 HD2 -0.06 -0.00 -0.14 -0.04 7.28 7.05 2o0sA3 PHE 11 HE2 -0.15 0.07 0.04 -0.04 7.38 7.31 2o0sA3 PHE 11 HZ -0.27 0.01 0.03 -0.04 7.32 7.05 2o0sA3 ILE 12 H -1.84 0.11 -0.23 -0.55 8.25 5.75 2o0sA3 ILE 12 HA -0.13 0.18 0.47 -0.75 4.18 3.95 2o0sA3 ILE 12 HB -0.35 -0.06 -0.06 -0.04 1.89 1.38 2o0sA3 ILE 12 HG12 0.06 -0.07 -0.03 -0.04 1.49 1.41 2o0sA3 ILE 12 HG13 0.01 0.24 0.13 -0.04 1.21 1.55 2o0sA3 ILE 12 HG23 0.03 -0.02 0.03 -0.04 0.93 0.92 2o0sA3 ILE 12 HD13 0.24 -0.10 -0.34 -0.04 0.88 0.65