============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 4 1.040 -18.640 -0.317 7.474 -99.200 -91.000 TRP6 4 1.020 -16.552 0.860 7.483 -99.200 -91.000 TRP 9 1.040 -11.648 -4.342 0.225 -99.200 -91.000 TRP6 9 1.020 -12.218 -5.387 -1.856 -99.200 -91.000 TRP 11 1.040 -8.562 0.542 6.634 -99.200 -91.000 TRP6 11 1.020 -6.510 0.882 7.824 -99.200 -91.000 PHE 19 1.000 4.471 -2.486 5.647 -99.200 -91.000 TRP 22 1.040 9.353 1.209 7.087 -99.200 -91.000 TRP6 22 1.020 9.802 -1.144 7.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA32 SER 1 HA -0.03 -0.01 0.21 -0.75 4.49 3.90 1r7fA32 SER 1 HB2 -0.05 -0.14 0.07 -0.04 3.95 3.79 1r7fA32 SER 1 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.82 1r7fA32 GLY 2 H -0.07 0.07 -0.03 -0.55 8.43 7.85 1r7fA32 GLY 2 HA2 -0.04 0.24 0.86 -0.51 4.01 4.56 1r7fA32 GLY 2 HA3 -0.04 -0.13 0.39 -0.51 4.01 3.71 1r7fA32 SER 3 H -0.03 0.01 0.20 -0.55 8.46 8.09 1r7fA32 SER 3 HA -0.13 0.27 0.91 -0.75 4.49 4.79 1r7fA32 SER 3 HB2 0.05 -0.10 0.13 -0.04 3.95 3.99 1r7fA32 SER 3 HB3 0.07 0.02 0.03 -0.04 3.93 4.00 1r7fA32 TRP 4 H 0.09 0.09 0.23 -0.55 7.97 7.83 1r7fA32 TRP 4 HA -0.03 0.17 0.63 -0.75 4.62 4.64 1r7fA32 TRP 4 HB2 -0.04 0.02 -0.14 -0.04 3.23 3.03 1r7fA32 TRP 4 HB3 -0.05 -0.10 0.17 -0.04 3.23 3.22 1r7fA32 TRP 4 HD1 -0.02 -0.01 -0.10 -0.04 7.22 7.05 1r7fA32 TRP 4 HE1 -0.02 0.03 0.02 -0.04 10.20 10.18 1r7fA32 TRP 4 HE3 0.01 -0.36 0.12 -0.04 7.59 7.32 1r7fA32 TRP 4 HZ2 -0.04 0.04 0.01 -0.04 7.44 7.42 1r7fA32 TRP 4 HZ3 0.06 -0.05 -0.18 -0.04 7.13 6.92 1r7fA32 TRP 4 HH2 -0.05 0.05 -0.03 -0.04 7.19 7.12 1r7fA32 LEU 5 H 0.52 0.23 0.16 -0.55 8.37 8.73 1r7fA32 LEU 5 HA -0.15 0.08 0.45 -0.75 4.35 3.97 1r7fA32 LEU 5 HB2 -0.07 -0.03 -0.50 -0.04 1.64 1.00 1r7fA32 LEU 5 HB3 -0.27 0.09 0.27 -0.04 1.64 1.68 1r7fA32 LEU 5 HG -0.40 0.07 0.01 -0.04 1.64 1.28 1r7fA32 LEU 5 HD13 -1.45 0.00 -0.00 -0.04 0.93 -0.56 1r7fA32 LEU 5 HD23 -0.15 0.00 0.03 -0.04 0.89 0.73 1r7fA32 ARG 6 H -0.03 0.79 0.03 -0.55 8.46 8.71 1r7fA32 ARG 6 HA -0.00 0.10 0.38 -0.75 4.34 4.06 1r7fA32 ARG 6 HB2 -0.04 0.06 0.14 -0.04 1.90 2.02 1r7fA32 ARG 6 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1r7fA32 ARG 6 HG2 0.01 0.02 -0.08 -0.04 1.67 1.58 1r7fA32 ARG 6 HG3 0.03 -0.00 0.10 -0.04 1.67 1.76 1r7fA32 ARG 6 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1r7fA32 ARG 6 HD3 0.00 0.04 0.00 -0.04 3.22 3.22 1r7fA32 ASP 7 H 0.18 -0.04 -0.58 -0.55 8.40 7.41 1r7fA32 ASP 7 HA 0.18 0.22 0.72 -0.75 4.63 5.00 1r7fA32 ASP 7 HB2 0.14 -0.03 -0.01 -0.04 2.71 2.76 1r7fA32 ASP 7 HB3 0.09 0.08 0.02 -0.04 2.70 2.84 1r7fA32 ILE 8 H 0.50 -0.08 -0.13 -0.55 8.25 8.00 1r7fA32 ILE 8 HA 0.73 0.13 0.45 -0.75 4.18 4.73 1r7fA32 ILE 8 HB 0.25 -0.16 0.19 -0.04 1.89 2.14 1r7fA32 ILE 8 HG12 0.07 0.04 0.05 -0.04 1.49 1.60 1r7fA32 ILE 8 HG13 0.44 0.04 0.10 -0.04 1.21 1.75 1r7fA32 ILE 8 HG23 0.20 0.06 0.03 -0.04 0.93 1.19 1r7fA32 ILE 8 HD13 -0.30 0.01 0.04 -0.04 0.88 0.58 1r7fA32 TRP 9 H 0.39 0.48 -0.19 -0.55 7.97 8.10 1r7fA32 TRP 9 HA -0.02 0.10 0.52 -0.75 4.62 4.46 1r7fA32 TRP 9 HB2 0.07 0.14 0.11 -0.04 3.23 3.50 1r7fA32 TRP 9 HB3 0.02 0.03 -0.04 -0.04 3.23 3.20 1r7fA32 TRP 9 HD1 0.04 -0.06 -0.24 -0.04 7.22 6.92 1r7fA32 TRP 9 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 1r7fA32 TRP 9 HE3 0.02 0.02 -0.03 -0.04 7.59 7.56 1r7fA32 TRP 9 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1r7fA32 TRP 9 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1r7fA32 TRP 9 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1r7fA32 ASP 10 H 0.31 0.17 -0.31 -0.55 8.40 8.03 1r7fA32 ASP 10 HA 0.12 0.06 0.41 -0.75 4.63 4.46 1r7fA32 ASP 10 HB2 0.21 0.03 0.24 -0.04 2.71 3.16 1r7fA32 ASP 10 HB3 0.15 -0.00 0.03 -0.04 2.70 2.83 1r7fA32 TRP 11 H 0.40 0.52 -0.21 -0.55 7.97 8.13 1r7fA32 TRP 11 HA 0.08 0.03 0.42 -0.75 4.62 4.39 1r7fA32 TRP 11 HB2 0.10 -0.02 0.09 -0.04 3.23 3.36 1r7fA32 TRP 11 HB3 0.16 0.28 0.20 -0.04 3.23 3.83 1r7fA32 TRP 11 HD1 0.14 -0.10 0.23 -0.04 7.22 7.45 1r7fA32 TRP 11 HE1 0.02 -0.03 0.03 -0.04 10.20 10.17 1r7fA32 TRP 11 HE3 0.04 -0.03 -0.01 -0.04 7.59 7.56 1r7fA32 TRP 11 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1r7fA32 TRP 11 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 1r7fA32 TRP 11 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 1r7fA32 ILE 12 H -0.50 0.30 -0.37 -0.55 8.25 7.14 1r7fA32 ILE 12 HA -1.49 0.03 0.44 -0.75 4.18 2.40 1r7fA32 ILE 12 HB -0.38 0.13 0.21 -0.04 1.89 1.82 1r7fA32 ILE 12 HG12 -1.07 0.06 0.10 -0.04 1.49 0.54 1r7fA32 ILE 12 HG13 -0.27 -0.03 0.06 -0.04 1.21 0.93 1r7fA32 ILE 12 HG23 -0.37 -0.01 -0.08 -0.04 0.93 0.43 1r7fA32 ILE 12 HD13 -0.91 -0.01 0.02 -0.04 0.88 -0.06 1r7fA32 CYS 13 H -0.18 0.42 -0.27 -0.55 8.50 7.93 1r7fA32 CYS 13 HA -0.14 0.01 0.45 -0.75 4.58 4.15 1r7fA32 CYS 13 HB2 -0.05 0.15 0.19 -0.04 2.97 3.22 1r7fA32 CYS 13 HB3 -0.01 0.06 0.09 -0.04 2.97 3.06 1r7fA32 GLU 14 H -0.04 0.46 -0.19 -0.55 8.60 8.28 1r7fA32 GLU 14 HA 0.02 0.02 0.41 -0.75 4.29 3.99 1r7fA32 GLU 14 HB2 0.10 0.04 0.15 -0.04 2.09 2.33 1r7fA32 GLU 14 HB3 0.12 0.15 0.20 -0.04 1.99 2.42 1r7fA32 GLU 14 HG2 0.08 -0.03 -0.04 -0.04 2.34 2.30 1r7fA32 GLU 14 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 1r7fA32 VAL 15 H -0.15 0.40 -0.16 -0.55 8.24 7.78 1r7fA32 VAL 15 HA 0.04 0.04 0.50 -0.75 4.13 3.96 1r7fA32 VAL 15 HB 0.02 0.01 0.10 -0.04 2.12 2.22 1r7fA32 VAL 15 HG13 -0.57 0.04 0.07 -0.04 0.97 0.47 1r7fA32 VAL 15 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1r7fA32 LEU 16 H -0.16 0.37 -0.35 -0.55 8.37 7.69 1r7fA32 LEU 16 HA -0.08 0.01 0.42 -0.75 4.35 3.95 1r7fA32 LEU 16 HB2 -0.18 0.30 0.27 -0.04 1.64 1.99 1r7fA32 LEU 16 HB3 -0.08 0.03 0.14 -0.04 1.64 1.70 1r7fA32 LEU 16 HG -0.15 -0.03 0.07 -0.04 1.64 1.49 1r7fA32 LEU 16 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.67 1r7fA32 LEU 16 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 1r7fA32 SER 17 H -0.01 0.54 -0.09 -0.55 8.46 8.35 1r7fA32 SER 17 HA 0.04 0.02 0.44 -0.75 4.49 4.24 1r7fA32 SER 17 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 1r7fA32 SER 17 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 1r7fA32 ASP 18 H 0.06 0.31 -0.26 -0.55 8.40 7.97 1r7fA32 ASP 18 HA 0.08 0.01 0.40 -0.75 4.63 4.37 1r7fA32 ASP 18 HB2 0.08 0.10 0.21 -0.04 2.71 3.05 1r7fA32 ASP 18 HB3 0.09 -0.02 0.02 -0.04 2.70 2.75 1r7fA32 PHE 19 H 0.20 0.48 -0.30 -0.55 8.34 8.16 1r7fA32 PHE 19 HA 0.05 0.00 0.45 -0.75 4.62 4.36 1r7fA32 PHE 19 HB2 -0.06 0.15 0.18 -0.04 3.15 3.38 1r7fA32 PHE 19 HB3 -0.01 0.09 0.13 -0.04 3.06 3.23 1r7fA32 PHE 19 HD2 -0.08 0.01 -0.05 -0.04 7.28 7.12 1r7fA32 PHE 19 HE2 -0.17 -0.01 -0.01 -0.04 7.38 7.15 1r7fA32 PHE 19 HZ -0.21 -0.01 -0.01 -0.04 7.32 7.06 1r7fA32 LYS 20 H 0.18 0.51 -0.11 -0.55 8.42 8.44 1r7fA32 LYS 20 HA 0.14 0.01 0.42 -0.75 4.32 4.13 1r7fA32 LYS 20 HB2 0.09 0.10 0.20 -0.04 1.87 2.21 1r7fA32 LYS 20 HB3 0.06 0.06 0.16 -0.04 1.79 2.03 1r7fA32 LYS 20 HG2 0.06 -0.02 0.09 -0.04 1.46 1.55 1r7fA32 LYS 20 HG3 0.05 -0.02 0.04 -0.04 1.46 1.49 1r7fA32 LYS 20 HD2 0.03 0.02 -0.13 -0.04 1.69 1.56 1r7fA32 LYS 20 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1r7fA32 LYS 20 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1r7fA32 LYS 20 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1r7fA32 THR 21 H 0.08 0.53 -0.12 -0.55 8.28 8.22 1r7fA32 THR 21 HA 0.02 0.01 0.37 -0.75 4.39 4.04 1r7fA32 THR 21 HB 0.08 0.13 0.14 -0.04 4.32 4.63 1r7fA32 THR 21 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 1r7fA32 TRP 22 H 0.18 0.41 -0.28 -0.55 7.97 7.72 1r7fA32 TRP 22 HA -0.10 0.00 0.40 -0.75 4.62 4.17 1r7fA32 TRP 22 HB2 -0.15 0.03 0.15 -0.04 3.23 3.22 1r7fA32 TRP 22 HB3 -0.39 0.16 0.21 -0.04 3.23 3.17 1r7fA32 TRP 22 HD1 -0.08 -0.01 0.03 -0.04 7.22 7.11 1r7fA32 TRP 22 HE1 -0.07 -0.02 -0.01 -0.04 10.20 10.06 1r7fA32 TRP 22 HE3 -0.55 0.11 -0.18 -0.04 7.59 6.92 1r7fA32 TRP 22 HZ2 -0.06 -0.02 -0.02 -0.04 7.44 7.30 1r7fA32 TRP 22 HZ3 -0.19 -0.01 -0.04 -0.04 7.13 6.85 1r7fA32 TRP 22 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.05 1r7fA32 LEU 23 H 0.13 0.54 -0.18 -0.55 8.37 8.30 1r7fA32 LEU 23 HA -0.20 -0.02 0.41 -0.75 4.35 3.78 1r7fA32 LEU 23 HB2 0.09 0.18 0.26 -0.04 1.64 2.13 1r7fA32 LEU 23 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 1r7fA32 LEU 23 HG 0.16 -0.03 0.02 -0.04 1.64 1.76 1r7fA32 LEU 23 HD13 0.09 -0.02 0.04 -0.04 0.93 0.99 1r7fA32 LEU 23 HD23 0.27 0.04 0.02 -0.04 0.89 1.17 1r7fA32 LYS 24 H -0.05 0.51 -0.14 -0.55 8.42 8.19 1r7fA32 LYS 24 HA -0.08 -0.06 0.20 -0.75 4.32 3.63 1r7fA32 LYS 24 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 1r7fA32 LYS 24 HB3 -0.05 0.11 0.06 -0.04 1.79 1.87 1r7fA32 LYS 24 HG2 -0.05 0.00 -0.04 -0.04 1.46 1.34 1r7fA32 LYS 24 HG3 -0.03 -0.07 -0.03 -0.04 1.46 1.29 1r7fA32 LYS 24 HD2 -0.03 -0.08 -0.05 -0.04 1.69 1.48 1r7fA32 LYS 24 HD3 -0.06 0.08 -0.27 -0.04 1.68 1.39 1r7fA32 LYS 24 HE2 -0.06 0.20 0.01 -0.04 2.99 3.10 1r7fA32 LYS 24 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.83 1r7fA32 ALA 25 H -0.22 0.33 -0.45 -0.55 8.40 7.51 1r7fA32 ALA 25 HA -0.15 -0.04 0.36 -0.75 4.34 3.76 1r7fA32 ALA 25 HB3 -0.34 0.02 0.13 -0.04 1.41 1.18 1r7fA32 LYS 26 H -0.42 0.27 -0.30 -0.55 8.42 7.42 1r7fA32 LYS 26 HA -0.22 0.08 0.78 -0.75 4.32 4.20 1r7fA32 LYS 26 HB2 -0.66 0.00 0.09 -0.04 1.87 1.26 1r7fA32 LYS 26 HB3 -0.34 -0.01 0.03 -0.04 1.79 1.43 1r7fA32 LYS 26 HG2 -0.17 -0.05 0.02 -0.04 1.46 1.23 1r7fA32 LYS 26 HG3 -0.21 0.02 0.07 -0.04 1.46 1.30 1r7fA32 LYS 26 HD2 -0.35 -0.01 0.00 -0.04 1.69 1.29 1r7fA32 LYS 26 HD3 -0.13 -0.05 0.00 -0.04 1.68 1.46 1r7fA32 LYS 26 HE2 -0.52 0.06 -0.04 -0.04 2.99 2.44 1r7fA32 LYS 26 HE3 -0.24 -0.04 -0.01 -0.04 2.99 2.65 1r7fA32 LEU 27 H -0.20 0.56 0.12 -0.55 8.37 8.31 1r7fA32 LEU 27 HA -0.08 0.06 0.59 -0.75 4.35 4.16 1r7fA32 LEU 27 HB2 -0.10 0.29 0.02 -0.04 1.64 1.81 1r7fA32 LEU 27 HB3 -0.05 -0.15 -0.04 -0.04 1.64 1.36 1r7fA32 LEU 27 HG -0.05 -0.01 0.01 -0.04 1.64 1.56 1r7fA32 LEU 27 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.75 1r7fA32 LEU 27 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 1r7fA32 MET 28 H -0.04 0.03 -0.03 -0.55 8.47 7.88 1r7fA32 MET 28 HA -0.04 0.14 0.52 -0.75 4.52 4.38 1r7fA32 MET 28 HB2 -0.04 -0.01 -0.34 -0.04 2.15 1.71 1r7fA32 MET 28 HB3 -0.03 -0.07 -0.01 -0.04 2.03 1.89 1r7fA32 MET 28 HG2 -0.03 -0.13 0.03 -0.04 2.63 2.46 1r7fA32 MET 28 HG3 -0.05 0.32 0.22 -0.04 2.56 3.01 1r7fA32 MET 28 HE3 -0.06 0.06 -0.08 -0.04 2.10 1.97 1r7fA32 PRO 29 HA -0.02 0.10 0.51 -0.51 4.44 4.52 1r7fA32 PRO 29 HB2 -0.01 0.03 0.25 -0.04 2.28 2.51 1r7fA32 PRO 29 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 1r7fA32 PRO 29 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 1r7fA32 PRO 29 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1r7fA32 PRO 29 HD2 -0.03 -0.03 0.14 -0.04 3.68 3.72 1r7fA32 PRO 29 HD3 -0.03 0.19 0.13 -0.04 3.65 3.89 1r7fA32 GLN 30 H -0.02 0.57 -0.28 -0.55 8.47 8.19 1r7fA32 GLN 30 HA -0.00 0.10 0.50 -0.75 4.36 4.21 1r7fA32 GLN 30 HB2 -0.01 -0.00 -0.51 -0.04 2.15 1.59 1r7fA32 GLN 30 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.95 1r7fA32 GLN 30 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1r7fA32 GLN 30 HG3 0.01 -0.00 0.07 -0.04 2.39 2.43 1r7fA32 GLN 30 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1r7fA32 GLN 30 HE22 0.00 -0.02 0.03 -0.04 7.69 7.67 1r7fA32 LEU 31 H -0.01 0.10 -0.00 -0.55 8.37 7.92 1r7fA32 LEU 31 HA 0.00 0.25 0.70 -0.75 4.35 4.55 1r7fA32 LEU 31 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1r7fA32 LEU 31 HB3 -0.00 0.00 0.07 -0.04 1.64 1.67 1r7fA32 LEU 31 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 1r7fA32 LEU 31 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1r7fA32 LEU 31 HD23 -0.01 0.09 -0.25 -0.04 0.89 0.68