============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 1 0.840 -12.667 7.016 3.911 -99.200 -91.000 TRP 5 1.040 4.900 5.273 2.156 -99.200 -91.000 TRP6 5 1.020 6.268 6.388 3.721 -99.200 -91.000 TRP 7 1.040 -1.338 2.662 6.730 -99.200 -91.000 TRP6 7 1.020 -3.586 2.953 7.385 -99.200 -91.000 TRP 24 1.040 5.970 -4.672 2.401 -99.200 -91.000 TRP6 24 1.020 6.449 -4.289 0.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7fA20 TYR 1 HA -0.02 -0.11 0.21 -0.75 4.56 3.88 1v7fA20 TYR 1 HB2 0.01 -0.03 0.06 -0.04 3.06 3.06 1v7fA20 TYR 1 HB3 0.01 0.03 -0.08 -0.04 2.98 2.90 1v7fA20 TYR 1 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 1v7fA20 TYR 1 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1v7fA20 CYS 2 H 0.01 0.06 0.05 -0.55 8.50 8.08 1v7fA20 CYS 2 HA 0.04 0.27 0.87 -0.75 4.58 5.02 1v7fA20 CYS 2 HB2 -0.01 -0.13 -0.33 -0.04 2.97 2.46 1v7fA20 CYS 2 HB3 0.00 0.06 -0.25 -0.04 2.97 2.75 1v7fA20 GLN 3 H 0.02 0.49 0.29 -0.55 8.47 8.72 1v7fA20 GLN 3 HA -0.08 0.02 0.46 -0.75 4.36 4.01 1v7fA20 GLN 3 HB2 0.07 -0.02 0.02 -0.04 2.15 2.18 1v7fA20 GLN 3 HB3 0.15 0.06 -0.02 -0.04 2.02 2.16 1v7fA20 GLN 3 HG2 0.14 0.01 -0.06 -0.04 2.40 2.44 1v7fA20 GLN 3 HG3 0.17 0.14 -0.03 -0.04 2.39 2.64 1v7fA20 GLN 3 HE21 0.26 0.03 -0.14 -0.04 6.97 7.09 1v7fA20 GLN 3 HE22 0.62 -0.04 -0.03 -0.04 7.69 8.20 1v7fA20 LYS 4 H -1.29 0.07 0.16 -0.55 8.42 6.81 1v7fA20 LYS 4 HA -0.38 0.17 0.73 -0.75 4.32 4.09 1v7fA20 LYS 4 HB2 -2.35 0.04 0.05 -0.04 1.87 -0.42 1v7fA20 LYS 4 HB3 -0.50 -0.07 0.19 -0.04 1.79 1.36 1v7fA20 LYS 4 HG2 -0.59 0.05 -0.03 -0.04 1.46 0.85 1v7fA20 LYS 4 HG3 -1.89 -0.01 0.06 -0.04 1.46 -0.41 1v7fA20 LYS 4 HD2 -0.44 0.01 0.01 -0.04 1.69 1.24 1v7fA20 LYS 4 HD3 -0.25 0.01 0.03 -0.04 1.68 1.42 1v7fA20 LYS 4 HE2 -0.16 0.02 0.01 -0.04 2.99 2.81 1v7fA20 LYS 4 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1v7fA20 TRP 5 H 0.02 0.11 0.15 -0.55 7.97 7.70 1v7fA20 TRP 5 HA -0.01 0.17 0.52 -0.75 4.62 4.54 1v7fA20 TRP 5 HB2 -0.05 0.03 0.13 -0.04 3.23 3.29 1v7fA20 TRP 5 HB3 -0.01 -0.02 0.15 -0.04 3.23 3.31 1v7fA20 TRP 5 HD1 -0.02 0.06 0.16 -0.04 7.22 7.39 1v7fA20 TRP 5 HE1 -0.06 -0.09 0.18 -0.04 10.20 10.19 1v7fA20 TRP 5 HE3 0.03 -0.02 -0.02 -0.04 7.59 7.54 1v7fA20 TRP 5 HZ2 -0.05 0.01 0.03 -0.04 7.44 7.39 1v7fA20 TRP 5 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1v7fA20 TRP 5 HH2 -0.02 0.00 0.00 -0.04 7.19 7.14 1v7fA20 MET 6 H -0.24 0.77 0.38 -0.55 8.47 8.83 1v7fA20 MET 6 HA -0.42 -0.03 0.30 -0.75 4.52 3.61 1v7fA20 MET 6 HB2 -0.21 0.18 0.26 -0.04 2.15 2.33 1v7fA20 MET 6 HB3 -0.48 -0.05 0.16 -0.04 2.03 1.62 1v7fA20 MET 6 HG2 -2.72 -0.06 -0.15 -0.04 2.63 -0.34 1v7fA20 MET 6 HG3 -1.45 0.08 -0.43 -0.04 2.56 0.72 1v7fA20 MET 6 HE3 -0.26 0.00 -0.01 -0.04 2.10 1.79 1v7fA20 TRP 7 H 0.33 0.33 -0.44 -0.55 7.97 7.64 1v7fA20 TRP 7 HA -0.02 0.10 0.56 -0.75 4.62 4.52 1v7fA20 TRP 7 HB2 0.05 0.18 0.05 -0.04 3.23 3.48 1v7fA20 TRP 7 HB3 0.03 -0.03 0.12 -0.04 3.23 3.31 1v7fA20 TRP 7 HD1 -0.04 0.13 -0.48 -0.04 7.22 6.79 1v7fA20 TRP 7 HE1 0.03 0.03 -0.04 -0.04 10.20 10.18 1v7fA20 TRP 7 HE3 0.04 0.04 0.05 -0.04 7.59 7.68 1v7fA20 TRP 7 HZ2 0.04 0.01 0.00 -0.04 7.44 7.45 1v7fA20 TRP 7 HZ3 0.03 0.04 -0.01 -0.04 7.13 7.15 1v7fA20 TRP 7 HH2 0.03 0.02 -0.00 -0.04 7.19 7.19 1v7fA20 THR 8 H 0.15 0.06 0.14 -0.55 8.28 8.09 1v7fA20 THR 8 HA 0.17 0.12 0.53 -0.75 4.39 4.46 1v7fA20 THR 8 HB 0.06 -0.00 -0.03 -0.04 4.32 4.31 1v7fA20 THR 8 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 1v7fA20 CYS 9 H 0.07 0.48 0.14 -0.55 8.50 8.65 1v7fA20 CYS 9 HA 0.09 0.11 0.81 -0.75 4.58 4.83 1v7fA20 CYS 9 HB2 0.11 0.06 -0.46 -0.04 2.97 2.64 1v7fA20 CYS 9 HB3 -0.01 -0.09 -0.60 -0.04 2.97 2.23 1v7fA20 ASP 10 H 0.05 0.12 0.02 -0.55 8.40 8.04 1v7fA20 ASP 10 HA -0.00 0.14 0.35 -0.75 4.63 4.37 1v7fA20 ASP 10 HB2 0.02 -0.09 0.05 -0.04 2.71 2.66 1v7fA20 ASP 10 HB3 0.01 -0.04 0.19 -0.04 2.70 2.82 1v7fA20 SER 11 H -0.00 0.13 0.14 -0.55 8.46 8.18 1v7fA20 SER 11 HA -0.02 0.11 0.38 -0.75 4.49 4.20 1v7fA20 SER 11 HB2 -0.01 0.05 0.02 -0.04 3.95 3.98 1v7fA20 SER 11 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1v7fA20 ALA 12 H 0.01 -0.12 -0.66 -0.55 8.40 7.08 1v7fA20 ALA 12 HA 0.01 0.19 0.31 -0.75 4.34 4.10 1v7fA20 ALA 12 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1v7fA20 ARG 13 H 0.02 0.26 -0.24 -0.55 8.46 7.95 1v7fA20 ARG 13 HA 0.04 0.10 0.52 -0.75 4.34 4.25 1v7fA20 ARG 13 HB2 0.05 -0.22 0.14 -0.04 1.90 1.83 1v7fA20 ARG 13 HB3 0.07 0.07 0.22 -0.04 1.80 2.12 1v7fA20 ARG 13 HG2 0.11 -0.01 -0.01 -0.04 1.67 1.71 1v7fA20 ARG 13 HG3 0.10 0.13 -0.12 -0.04 1.67 1.75 1v7fA20 ARG 13 HD2 0.05 -0.10 -0.00 -0.04 3.22 3.13 1v7fA20 ARG 13 HD3 0.08 0.01 -0.02 -0.04 3.22 3.25 1v7fA20 LYS 14 H 0.04 0.25 0.26 -0.55 8.42 8.41 1v7fA20 LYS 14 HA 0.03 -0.02 0.33 -0.75 4.32 3.91 1v7fA20 LYS 14 HB2 0.02 0.09 0.01 -0.04 1.87 1.95 1v7fA20 LYS 14 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1v7fA20 LYS 14 HG2 0.03 0.01 0.11 -0.04 1.46 1.58 1v7fA20 LYS 14 HG3 0.04 -0.12 0.20 -0.04 1.46 1.54 1v7fA20 LYS 14 HD2 0.04 0.10 0.04 -0.04 1.69 1.82 1v7fA20 LYS 14 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.56 1v7fA20 LYS 14 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1v7fA20 LYS 14 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1v7fA20 CYS 15 H 0.04 0.07 0.16 -0.55 8.50 8.22 1v7fA20 CYS 15 HA 0.02 -0.05 0.87 -0.75 4.58 4.67 1v7fA20 CYS 15 HB2 0.08 0.03 -0.07 -0.04 2.97 2.97 1v7fA20 CYS 15 HB3 0.06 0.11 -0.15 -0.04 2.97 2.95 1v7fA20 CYS 16 H -0.02 0.40 0.12 -0.55 8.50 8.45 1v7fA20 CYS 16 HA -0.02 0.12 0.63 -0.75 4.58 4.56 1v7fA20 CYS 16 HB2 -0.05 0.03 0.04 -0.04 2.97 2.95 1v7fA20 CYS 16 HB3 -0.05 -0.09 0.13 -0.04 2.97 2.92 1v7fA20 GLU 17 H -0.02 0.09 0.14 -0.55 8.60 8.26 1v7fA20 GLU 17 HA 0.00 0.08 0.41 -0.75 4.29 4.03 1v7fA20 GLU 17 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 1v7fA20 GLU 17 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.93 1v7fA20 GLU 17 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 1v7fA20 GLU 17 HG3 -0.01 0.03 0.06 -0.04 2.34 2.39 1v7fA20 GLY 18 H 0.00 0.15 0.16 -0.55 8.43 8.20 1v7fA20 GLY 18 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1v7fA20 GLY 18 HA3 -0.03 0.10 0.53 -0.51 4.01 4.11 1v7fA20 LEU 19 H 0.04 0.29 -0.45 -0.55 8.37 7.71 1v7fA20 LEU 19 HA 0.15 0.10 0.66 -0.75 4.35 4.50 1v7fA20 LEU 19 HB2 0.09 0.10 -0.18 -0.04 1.64 1.61 1v7fA20 LEU 19 HB3 0.18 -0.06 -0.31 -0.04 1.64 1.41 1v7fA20 LEU 19 HG 0.06 0.16 -0.39 -0.04 1.64 1.43 1v7fA20 LEU 19 HD13 0.06 -0.00 -0.36 -0.04 0.93 0.58 1v7fA20 LEU 19 HD23 0.29 -0.03 -0.22 -0.04 0.89 0.89 1v7fA20 VAL 20 H 0.20 0.43 -0.11 -0.55 8.24 8.20 1v7fA20 VAL 20 HA 0.13 0.12 0.89 -0.75 4.13 4.52 1v7fA20 VAL 20 HB 0.33 -0.01 0.19 -0.04 2.12 2.59 1v7fA20 VAL 20 HG13 0.18 -0.02 -0.06 -0.04 0.97 1.03 1v7fA20 VAL 20 HG23 0.13 0.00 -0.06 -0.04 0.95 0.98 1v7fA20 CYS 21 H 0.10 0.17 0.07 -0.55 8.50 8.29 1v7fA20 CYS 21 HA 0.14 0.43 0.62 -0.75 4.58 5.02 1v7fA20 CYS 21 HB2 0.06 -0.04 0.05 -0.04 2.97 3.01 1v7fA20 CYS 21 HB3 0.03 -0.01 0.16 -0.04 2.97 3.10 1v7fA20 ARG 22 H 0.19 0.31 -0.61 -0.55 8.46 7.80 1v7fA20 ARG 22 HA -0.22 0.17 0.72 -0.75 4.34 4.26 1v7fA20 ARG 22 HB2 0.16 -0.01 0.08 -0.04 1.90 2.09 1v7fA20 ARG 22 HB3 -0.52 0.00 0.18 -0.04 1.80 1.43 1v7fA20 ARG 22 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1v7fA20 ARG 22 HG3 0.05 -0.00 -0.00 -0.04 1.67 1.67 1v7fA20 ARG 22 HD2 -0.19 0.04 0.03 -0.04 3.22 3.06 1v7fA20 ARG 22 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.12 1v7fA20 LEU 23 H -0.29 0.47 -0.15 -0.55 8.37 7.85 1v7fA20 LEU 23 HA -0.31 0.10 0.39 -0.75 4.35 3.77 1v7fA20 LEU 23 HB2 -0.83 -0.01 -0.32 -0.04 1.64 0.44 1v7fA20 LEU 23 HB3 -1.57 0.02 0.25 -0.04 1.64 0.31 1v7fA20 LEU 23 HG -0.27 -0.00 0.06 -0.04 1.64 1.39 1v7fA20 LEU 23 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.63 1v7fA20 LEU 23 HD23 -0.19 -0.02 -0.00 -0.04 0.89 0.64 1v7fA20 TRP 24 H -0.74 0.27 -0.94 -0.55 7.97 6.00 1v7fA20 TRP 24 HA 0.04 0.04 0.75 -0.75 4.62 4.69 1v7fA20 TRP 24 HB2 -0.00 -0.08 -0.05 -0.04 3.23 3.05 1v7fA20 TRP 24 HB3 -0.00 0.02 -0.08 -0.04 3.23 3.12 1v7fA20 TRP 24 HD1 -0.02 0.00 -0.10 -0.04 7.22 7.06 1v7fA20 TRP 24 HE1 -0.01 -0.02 -0.01 -0.04 10.20 10.11 1v7fA20 TRP 24 HE3 0.03 -0.05 -0.37 -0.04 7.59 7.15 1v7fA20 TRP 24 HZ2 0.01 -0.05 0.02 -0.04 7.44 7.38 1v7fA20 TRP 24 HZ3 0.04 -0.10 0.02 -0.04 7.13 7.05 1v7fA20 TRP 24 HH2 0.02 -0.05 0.03 -0.04 7.19 7.15 1v7fA20 CYS 25 H 0.34 0.48 -0.01 -0.55 8.50 8.76 1v7fA20 CYS 25 HA 0.28 0.39 0.79 -0.75 4.58 5.30 1v7fA20 CYS 25 HB2 0.22 -0.04 0.18 -0.04 2.97 3.29 1v7fA20 CYS 25 HB3 0.16 -0.11 0.05 -0.04 2.97 3.03 1v7fA20 LYS 26 H 0.45 0.50 -0.10 -0.55 8.42 8.72 1v7fA20 LYS 26 HA -0.08 0.04 0.76 -0.75 4.32 4.28 1v7fA20 LYS 26 HB2 -0.28 0.01 0.11 -0.04 1.87 1.68 1v7fA20 LYS 26 HB3 -0.30 0.09 -0.02 -0.04 1.79 1.52 1v7fA20 LYS 26 HG2 -1.05 -0.08 -0.13 -0.04 1.46 0.16 1v7fA20 LYS 26 HG3 -3.34 0.04 -0.02 -0.04 1.46 -1.89 1v7fA20 LYS 26 HD2 -0.53 0.03 0.01 -0.04 1.69 1.16 1v7fA20 LYS 26 HD3 -0.54 -0.02 0.03 -0.04 1.68 1.11 1v7fA20 LYS 26 HE2 -0.72 0.00 -0.01 -0.04 2.99 2.22 1v7fA20 LYS 26 HE3 -1.50 0.01 -0.02 -0.04 2.99 1.44 1v7fA20 LYS 27 H 0.56 0.10 0.25 -0.55 8.42 8.78 1v7fA20 LYS 27 HA 0.15 0.23 0.79 -0.75 4.32 4.73 1v7fA20 LYS 27 HB2 0.08 -0.05 0.12 -0.04 1.87 1.98 1v7fA20 LYS 27 HB3 0.05 -0.08 0.17 -0.04 1.79 1.89 1v7fA20 LYS 27 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 1v7fA20 LYS 27 HG3 -0.11 0.07 0.06 -0.04 1.46 1.44 1v7fA20 LYS 27 HD2 -0.41 -0.02 -0.01 -0.04 1.69 1.21 1v7fA20 LYS 27 HD3 -0.30 -0.05 -0.04 -0.04 1.68 1.24 1v7fA20 LYS 27 HE2 -0.10 0.05 -0.12 -0.04 2.99 2.78 1v7fA20 LYS 27 HE3 -0.17 -0.02 -0.05 -0.04 2.99 2.70 1v7fA20 ILE 28 H 0.06 0.37 0.20 -0.55 8.25 8.33 1v7fA20 ILE 28 HA 0.03 0.10 0.79 -0.75 4.18 4.35 1v7fA20 ILE 28 HB 0.06 -0.02 -0.03 -0.04 1.89 1.87 1v7fA20 ILE 28 HG12 0.10 0.06 -0.67 -0.04 1.49 0.93 1v7fA20 ILE 28 HG13 0.10 -0.03 -0.13 -0.04 1.21 1.11 1v7fA20 ILE 28 HG23 0.04 0.04 -0.04 -0.04 0.93 0.93 1v7fA20 ILE 28 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 1v7fA20 ILE 29 H 0.01 0.13 0.04 -0.55 8.25 7.88 1v7fA20 ILE 29 HA -0.01 0.15 0.35 -0.75 4.18 3.92 1v7fA20 ILE 29 HB -0.00 0.01 0.09 -0.04 1.89 1.95 1v7fA20 ILE 29 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.44 1v7fA20 ILE 29 HG13 -0.02 0.02 0.02 -0.04 1.21 1.19 1v7fA20 ILE 29 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 1v7fA20 ILE 29 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73