============================================================================= 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 -12.029 7.005 4.073 -99.200 -91.000 TRP 5 1.040 5.566 3.981 2.381 -99.200 -91.000 TRP6 5 1.020 6.556 4.769 4.372 -99.200 -91.000 TRP 7 1.040 -1.420 2.489 6.432 -99.200 -91.000 TRP6 7 1.020 -3.208 2.384 7.968 -99.200 -91.000 TRP 24 1.040 6.616 -4.267 2.922 -99.200 -91.000 TRP6 24 1.020 6.857 -6.162 4.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7fA9 TYR 1 HA -0.06 -0.10 0.21 -0.75 4.56 3.85 1v7fA9 TYR 1 HB2 -0.04 -0.03 0.08 -0.04 3.06 3.03 1v7fA9 TYR 1 HB3 -0.07 0.01 -0.05 -0.04 2.98 2.83 1v7fA9 TYR 1 HD2 -0.05 0.00 -0.00 -0.04 7.15 7.06 1v7fA9 TYR 1 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 1v7fA9 CYS 2 H -0.16 0.07 0.05 -0.55 8.50 7.92 1v7fA9 CYS 2 HA -0.06 0.28 0.87 -0.75 4.58 4.92 1v7fA9 CYS 2 HB2 -0.07 -0.11 -0.29 -0.04 2.97 2.46 1v7fA9 CYS 2 HB3 -0.04 0.07 -0.34 -0.04 2.97 2.62 1v7fA9 GLN 3 H -0.11 0.49 0.28 -0.55 8.47 8.58 1v7fA9 GLN 3 HA -0.64 0.08 0.67 -0.75 4.36 3.71 1v7fA9 GLN 3 HB2 -0.03 0.01 0.00 -0.04 2.15 2.09 1v7fA9 GLN 3 HB3 -0.09 -0.00 0.04 -0.04 2.02 1.93 1v7fA9 GLN 3 HG2 -0.03 0.32 -0.17 -0.04 2.40 2.47 1v7fA9 GLN 3 HG3 -0.01 -0.16 -0.01 -0.04 2.39 2.17 1v7fA9 GLN 3 HE21 0.21 -0.07 -0.29 -0.04 6.97 6.78 1v7fA9 GLN 3 HE22 0.14 0.01 -0.82 -0.04 7.69 6.98 1v7fA9 LYS 4 H -1.39 0.10 0.16 -0.55 8.42 6.73 1v7fA9 LYS 4 HA -0.06 0.14 0.60 -0.75 4.32 4.25 1v7fA9 LYS 4 HB2 0.13 0.07 0.06 -0.04 1.87 2.09 1v7fA9 LYS 4 HB3 0.16 -0.07 0.18 -0.04 1.79 2.01 1v7fA9 LYS 4 HG2 -0.18 0.03 -0.03 -0.04 1.46 1.23 1v7fA9 LYS 4 HG3 -0.62 0.00 0.08 -0.04 1.46 0.88 1v7fA9 LYS 4 HD2 0.16 0.00 0.03 -0.04 1.69 1.85 1v7fA9 LYS 4 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1v7fA9 LYS 4 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 1v7fA9 LYS 4 HE3 0.15 -0.02 0.03 -0.04 2.99 3.12 1v7fA9 TRP 5 H 0.38 0.10 0.13 -0.55 7.97 8.04 1v7fA9 TRP 5 HA 0.17 0.18 0.47 -0.75 4.62 4.67 1v7fA9 TRP 5 HB2 0.09 0.05 0.12 -0.04 3.23 3.44 1v7fA9 TRP 5 HB3 0.12 -0.04 0.13 -0.04 3.23 3.41 1v7fA9 TRP 5 HD1 0.10 0.09 0.25 -0.04 7.22 7.61 1v7fA9 TRP 5 HE1 0.06 -0.03 0.10 -0.04 10.20 10.29 1v7fA9 TRP 5 HE3 0.08 -0.03 -0.07 -0.04 7.59 7.53 1v7fA9 TRP 5 HZ2 -0.01 0.00 0.00 -0.04 7.44 7.40 1v7fA9 TRP 5 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 1v7fA9 TRP 5 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.11 1v7fA9 MET 6 H -0.39 0.48 0.24 -0.55 8.47 8.26 1v7fA9 MET 6 HA -0.57 -0.00 0.31 -0.75 4.52 3.49 1v7fA9 MET 6 HB2 -1.50 0.06 -0.46 -0.04 2.15 0.21 1v7fA9 MET 6 HB3 -0.64 -0.00 0.13 -0.04 2.03 1.48 1v7fA9 MET 6 HG2 -0.77 -0.01 0.08 -0.04 2.63 1.89 1v7fA9 MET 6 HG3 -1.97 -0.02 -0.01 -0.04 2.56 0.52 1v7fA9 MET 6 HE3 -0.36 -0.00 0.01 -0.04 2.10 1.71 1v7fA9 TRP 7 H 0.34 0.30 -0.47 -0.55 7.97 7.60 1v7fA9 TRP 7 HA -0.04 0.10 0.54 -0.75 4.62 4.46 1v7fA9 TRP 7 HB2 0.01 0.16 0.01 -0.04 3.23 3.37 1v7fA9 TRP 7 HB3 0.01 -0.02 0.10 -0.04 3.23 3.27 1v7fA9 TRP 7 HD1 0.00 0.26 -0.63 -0.04 7.22 6.81 1v7fA9 TRP 7 HE1 0.05 0.01 -0.03 -0.04 10.20 10.19 1v7fA9 TRP 7 HE3 0.02 0.00 0.06 -0.04 7.59 7.62 1v7fA9 TRP 7 HZ2 0.03 0.01 0.01 -0.04 7.44 7.44 1v7fA9 TRP 7 HZ3 0.02 0.00 0.01 -0.04 7.13 7.13 1v7fA9 TRP 7 HH2 0.03 0.01 0.01 -0.04 7.19 7.19 1v7fA9 THR 8 H 0.23 0.06 0.16 -0.55 8.28 8.19 1v7fA9 THR 8 HA 0.15 0.30 0.59 -0.75 4.39 4.68 1v7fA9 THR 8 HB 0.09 -0.03 -0.05 -0.04 4.32 4.29 1v7fA9 THR 8 HG23 0.06 0.02 0.05 -0.04 1.22 1.31 1v7fA9 CYS 9 H 0.05 0.47 0.13 -0.55 8.50 8.61 1v7fA9 CYS 9 HA 0.05 0.13 0.89 -0.75 4.58 4.90 1v7fA9 CYS 9 HB2 0.02 0.05 -0.26 -0.04 2.97 2.73 1v7fA9 CYS 9 HB3 -0.06 -0.15 -0.11 -0.04 2.97 2.61 1v7fA9 ASP 10 H 0.03 0.15 0.02 -0.55 8.40 8.06 1v7fA9 ASP 10 HA 0.01 0.15 0.36 -0.75 4.63 4.40 1v7fA9 ASP 10 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1v7fA9 ASP 10 HB3 0.01 -0.05 0.18 -0.04 2.70 2.80 1v7fA9 SER 11 H -0.00 0.14 0.12 -0.55 8.46 8.18 1v7fA9 SER 11 HA -0.02 0.10 0.35 -0.75 4.49 4.17 1v7fA9 SER 11 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1v7fA9 SER 11 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 1v7fA9 ALA 12 H -0.00 -0.13 -0.69 -0.55 8.40 7.04 1v7fA9 ALA 12 HA -0.01 0.17 0.27 -0.75 4.34 4.02 1v7fA9 ALA 12 HB3 -0.00 0.03 0.00 -0.04 1.41 1.39 1v7fA9 ARG 13 H 0.00 0.19 -0.16 -0.55 8.46 7.94 1v7fA9 ARG 13 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1v7fA9 ARG 13 HB2 0.03 -0.20 0.20 -0.04 1.90 1.89 1v7fA9 ARG 13 HB3 0.03 0.17 -0.04 -0.04 1.80 1.93 1v7fA9 ARG 13 HG2 0.02 -0.07 0.01 -0.04 1.67 1.59 1v7fA9 ARG 13 HG3 0.05 -0.05 0.05 -0.04 1.67 1.67 1v7fA9 ARG 13 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1v7fA9 ARG 13 HD3 0.04 0.08 0.00 -0.04 3.22 3.30 1v7fA9 LYS 14 H 0.00 0.13 0.21 -0.55 8.42 8.21 1v7fA9 LYS 14 HA -0.00 0.03 0.43 -0.75 4.32 4.02 1v7fA9 LYS 14 HB2 -0.00 -0.02 0.21 -0.04 1.87 2.02 1v7fA9 LYS 14 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.79 1v7fA9 LYS 14 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1v7fA9 LYS 14 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1v7fA9 LYS 14 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1v7fA9 LYS 14 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1v7fA9 LYS 14 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1v7fA9 LYS 14 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1v7fA9 CYS 15 H 0.00 0.12 0.18 -0.55 8.50 8.25 1v7fA9 CYS 15 HA -0.03 0.03 0.86 -0.75 4.58 4.69 1v7fA9 CYS 15 HB2 0.02 -0.01 -0.12 -0.04 2.97 2.83 1v7fA9 CYS 15 HB3 0.02 0.05 -0.16 -0.04 2.97 2.84 1v7fA9 CYS 16 H -0.02 0.43 0.13 -0.55 8.50 8.49 1v7fA9 CYS 16 HA -0.03 0.10 0.54 -0.75 4.58 4.43 1v7fA9 CYS 16 HB2 -0.02 0.04 0.01 -0.04 2.97 2.96 1v7fA9 CYS 16 HB3 -0.04 -0.08 0.10 -0.04 2.97 2.91 1v7fA9 GLU 17 H -0.01 0.06 0.12 -0.55 8.60 8.23 1v7fA9 GLU 17 HA 0.01 0.08 0.41 -0.75 4.29 4.03 1v7fA9 GLU 17 HB2 -0.01 0.00 0.15 -0.04 2.09 2.19 1v7fA9 GLU 17 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.96 1v7fA9 GLU 17 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1v7fA9 GLU 17 HG3 0.00 -0.01 0.14 -0.04 2.34 2.43 1v7fA9 GLY 18 H 0.02 0.13 0.19 -0.55 8.43 8.21 1v7fA9 GLY 18 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 1v7fA9 GLY 18 HA3 0.02 0.05 0.44 -0.51 4.01 4.01 1v7fA9 LEU 19 H 0.04 0.15 -0.30 -0.55 8.37 7.72 1v7fA9 LEU 19 HA 0.13 0.36 0.83 -0.75 4.35 4.92 1v7fA9 LEU 19 HB2 0.07 0.25 -0.17 -0.04 1.64 1.75 1v7fA9 LEU 19 HB3 0.14 -0.14 -0.22 -0.04 1.64 1.37 1v7fA9 LEU 19 HG 0.11 0.16 -0.56 -0.04 1.64 1.31 1v7fA9 LEU 19 HD13 0.15 -0.06 -0.23 -0.04 0.93 0.75 1v7fA9 LEU 19 HD23 0.32 -0.01 -0.29 -0.04 0.89 0.87 1v7fA9 VAL 20 H 0.12 0.29 0.12 -0.55 8.24 8.22 1v7fA9 VAL 20 HA 0.03 0.16 0.91 -0.75 4.13 4.48 1v7fA9 VAL 20 HB 0.06 -0.04 0.07 -0.04 2.12 2.16 1v7fA9 VAL 20 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1v7fA9 VAL 20 HG23 0.05 0.01 -0.22 -0.04 0.95 0.74 1v7fA9 CYS 21 H 0.01 0.18 0.07 -0.55 8.50 8.21 1v7fA9 CYS 21 HA -0.00 0.05 0.52 -0.75 4.58 4.40 1v7fA9 CYS 21 HB2 0.00 -0.01 0.07 -0.04 2.97 2.99 1v7fA9 CYS 21 HB3 -0.02 0.02 0.05 -0.04 2.97 2.98 1v7fA9 ARG 22 H -0.10 0.22 -0.15 -0.55 8.46 7.87 1v7fA9 ARG 22 HA -0.17 0.08 0.44 -0.75 4.34 3.94 1v7fA9 ARG 22 HB2 -0.09 0.06 -0.43 -0.04 1.90 1.39 1v7fA9 ARG 22 HB3 -0.21 -0.01 0.16 -0.04 1.80 1.69 1v7fA9 ARG 22 HG2 -0.11 -0.03 0.02 -0.04 1.67 1.50 1v7fA9 ARG 22 HG3 -0.21 -0.02 0.01 -0.04 1.67 1.41 1v7fA9 ARG 22 HD2 -0.10 -0.01 0.09 -0.04 3.22 3.16 1v7fA9 ARG 22 HD3 -0.07 0.16 0.13 -0.04 3.22 3.40 1v7fA9 LEU 23 H -0.23 0.26 0.05 -0.55 8.37 7.89 1v7fA9 LEU 23 HA -0.32 0.04 0.45 -0.75 4.35 3.77 1v7fA9 LEU 23 HB2 -2.48 0.16 0.44 -0.04 1.64 -0.28 1v7fA9 LEU 23 HB3 -1.40 -0.03 0.10 -0.04 1.64 0.27 1v7fA9 LEU 23 HG -0.51 -0.16 -0.56 -0.04 1.64 0.37 1v7fA9 LEU 23 HD13 -0.73 0.03 -0.04 -0.04 0.93 0.14 1v7fA9 LEU 23 HD23 -0.32 -0.00 -0.01 -0.04 0.89 0.51 1v7fA9 TRP 24 H -0.86 0.79 -0.14 -0.55 7.97 7.22 1v7fA9 TRP 24 HA -0.02 0.46 0.80 -0.75 4.62 5.11 1v7fA9 TRP 24 HB2 -0.15 -0.07 -0.15 -0.04 3.23 2.82 1v7fA9 TRP 24 HB3 -0.11 0.10 -0.11 -0.04 3.23 3.06 1v7fA9 TRP 24 HD1 -0.01 -0.05 -0.06 -0.04 7.22 7.06 1v7fA9 TRP 24 HE1 0.00 -0.02 0.03 -0.04 10.20 10.17 1v7fA9 TRP 24 HE3 -0.06 0.09 -0.25 -0.04 7.59 7.33 1v7fA9 TRP 24 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1v7fA9 TRP 24 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.02 1v7fA9 TRP 24 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 1v7fA9 CYS 25 H 0.18 0.45 0.02 -0.55 8.50 8.61 1v7fA9 CYS 25 HA 0.12 0.34 0.43 -0.75 4.58 4.72 1v7fA9 CYS 25 HB2 0.19 -0.03 0.16 -0.04 2.97 3.25 1v7fA9 CYS 25 HB3 0.20 -0.04 -0.14 -0.04 2.97 2.95 1v7fA9 LYS 26 H 0.15 0.58 0.48 -0.55 8.42 9.08 1v7fA9 LYS 26 HA 0.38 -0.00 0.50 -0.75 4.32 4.45 1v7fA9 LYS 26 HB2 0.14 0.02 0.22 -0.04 1.87 2.21 1v7fA9 LYS 26 HB3 0.18 0.00 -0.05 -0.04 1.79 1.89 1v7fA9 LYS 26 HG2 0.42 0.02 0.02 -0.04 1.46 1.88 1v7fA9 LYS 26 HG3 0.18 0.02 0.06 -0.04 1.46 1.67 1v7fA9 LYS 26 HD2 0.25 0.02 -0.00 -0.04 1.69 1.92 1v7fA9 LYS 26 HD3 0.32 -0.01 0.01 -0.04 1.68 1.95 1v7fA9 LYS 26 HE2 0.19 -0.01 0.00 -0.04 2.99 3.13 1v7fA9 LYS 26 HE3 0.13 -0.00 -0.01 -0.04 2.99 3.07 1v7fA9 LYS 27 H 0.63 0.11 0.26 -0.55 8.42 8.87 1v7fA9 LYS 27 HA 0.17 0.39 0.87 -0.75 4.32 4.99 1v7fA9 LYS 27 HB2 0.18 -0.03 0.12 -0.04 1.87 2.09 1v7fA9 LYS 27 HB3 -0.29 -0.07 0.21 -0.04 1.79 1.60 1v7fA9 LYS 27 HG2 -0.28 -0.08 -0.09 -0.04 1.46 0.97 1v7fA9 LYS 27 HG3 -0.05 0.14 -0.16 -0.04 1.46 1.34 1v7fA9 LYS 27 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.50 1v7fA9 LYS 27 HD3 -0.18 -0.05 -0.03 -0.04 1.68 1.38 1v7fA9 LYS 27 HE2 0.03 0.38 0.04 -0.04 2.99 3.39 1v7fA9 LYS 27 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 1v7fA9 ILE 28 H 0.06 0.61 0.25 -0.55 8.25 8.61 1v7fA9 ILE 28 HA 0.03 0.10 0.93 -0.75 4.18 4.48 1v7fA9 ILE 28 HB 0.04 0.03 0.01 -0.04 1.89 1.92 1v7fA9 ILE 28 HG12 0.06 -0.02 -0.13 -0.04 1.49 1.35 1v7fA9 ILE 28 HG13 0.09 0.07 -0.57 -0.04 1.21 0.75 1v7fA9 ILE 28 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.82 1v7fA9 ILE 28 HD13 0.09 0.02 -0.19 -0.04 0.88 0.75 1v7fA9 ILE 29 H -0.01 0.14 0.04 -0.55 8.25 7.87 1v7fA9 ILE 29 HA -0.02 0.15 0.32 -0.75 4.18 3.88 1v7fA9 ILE 29 HB -0.01 0.01 0.09 -0.04 1.89 1.93 1v7fA9 ILE 29 HG12 -0.04 -0.00 0.04 -0.04 1.49 1.45 1v7fA9 ILE 29 HG13 -0.04 0.01 0.02 -0.04 1.21 1.16 1v7fA9 ILE 29 HG23 -0.02 0.01 0.04 -0.04 0.93 0.92 1v7fA9 ILE 29 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68