============================================================================= 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 -12.196 7.921 4.246 -99.200 -91.000 TRP 5 1.040 5.603 4.897 2.550 -99.200 -91.000 TRP6 5 1.020 6.847 6.883 2.827 -99.200 -91.000 TRP 7 1.040 -2.511 2.185 6.532 -99.200 -91.000 TRP6 7 1.020 -4.442 1.596 7.753 -99.200 -91.000 TRP 24 1.040 5.981 -3.990 4.253 -99.200 -91.000 TRP6 24 1.020 6.212 -6.071 5.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7fA16 TYR 1 HA -0.08 -0.10 0.21 -0.75 4.56 3.84 1v7fA16 TYR 1 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.01 1v7fA16 TYR 1 HB3 -0.11 0.02 -0.05 -0.04 2.98 2.79 1v7fA16 TYR 1 HD2 -0.04 0.00 0.02 -0.04 7.15 7.10 1v7fA16 TYR 1 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.80 1v7fA16 CYS 2 H -0.03 0.07 0.05 -0.55 8.50 8.04 1v7fA16 CYS 2 HA -0.10 0.26 0.90 -0.75 4.58 4.88 1v7fA16 CYS 2 HB2 -0.07 -0.15 -0.28 -0.04 2.97 2.43 1v7fA16 CYS 2 HB3 -0.05 0.06 -0.23 -0.04 2.97 2.71 1v7fA16 GLN 3 H -0.14 0.46 0.33 -0.55 8.47 8.57 1v7fA16 GLN 3 HA -0.85 0.04 0.55 -0.75 4.36 3.34 1v7fA16 GLN 3 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.13 1v7fA16 GLN 3 HB3 0.04 0.09 0.03 -0.04 2.02 2.13 1v7fA16 GLN 3 HG2 -0.20 -0.05 0.05 -0.04 2.40 2.17 1v7fA16 GLN 3 HG3 -0.12 0.04 -0.01 -0.04 2.39 2.26 1v7fA16 GLN 3 HE21 0.14 0.03 -0.02 -0.04 6.97 7.08 1v7fA16 GLN 3 HE22 0.07 -0.04 -0.19 -0.04 7.69 7.49 1v7fA16 LYS 4 H -0.70 0.07 0.19 -0.55 8.42 7.42 1v7fA16 LYS 4 HA 0.08 0.21 0.80 -0.75 4.32 4.66 1v7fA16 LYS 4 HB2 0.37 -0.00 -0.02 -0.04 1.87 2.18 1v7fA16 LYS 4 HB3 0.20 -0.04 0.13 -0.04 1.79 2.04 1v7fA16 LYS 4 HG2 -0.00 0.05 -0.10 -0.04 1.46 1.37 1v7fA16 LYS 4 HG3 -0.23 0.02 0.01 -0.04 1.46 1.23 1v7fA16 LYS 4 HD2 0.14 0.00 -0.00 -0.04 1.69 1.79 1v7fA16 LYS 4 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 1v7fA16 LYS 4 HE2 0.52 -0.02 -0.03 -0.04 2.99 3.42 1v7fA16 LYS 4 HE3 0.24 0.01 -0.01 -0.04 2.99 3.18 1v7fA16 TRP 5 H 0.37 0.14 0.08 -0.55 7.97 8.00 1v7fA16 TRP 5 HA 0.14 0.29 0.38 -0.75 4.62 4.68 1v7fA16 TRP 5 HB2 0.08 0.04 0.01 -0.04 3.23 3.32 1v7fA16 TRP 5 HB3 0.09 -0.05 0.19 -0.04 3.23 3.42 1v7fA16 TRP 5 HD1 0.12 0.25 -0.13 -0.04 7.22 7.42 1v7fA16 TRP 5 HE1 0.08 -0.02 -0.01 -0.04 10.20 10.21 1v7fA16 TRP 5 HE3 0.05 -0.01 0.04 -0.04 7.59 7.63 1v7fA16 TRP 5 HZ2 0.04 -0.00 0.02 -0.04 7.44 7.46 1v7fA16 TRP 5 HZ3 0.03 -0.01 0.02 -0.04 7.13 7.14 1v7fA16 TRP 5 HH2 0.03 -0.01 0.02 -0.04 7.19 7.19 1v7fA16 MET 6 H 0.41 0.51 0.42 -0.55 8.47 9.26 1v7fA16 MET 6 HA 0.05 0.00 0.30 -0.75 4.52 4.12 1v7fA16 MET 6 HB2 -0.19 -0.08 0.06 -0.04 2.15 1.90 1v7fA16 MET 6 HB3 -0.34 0.15 0.47 -0.04 2.03 2.28 1v7fA16 MET 6 HG2 -0.03 0.12 -0.27 -0.04 2.63 2.41 1v7fA16 MET 6 HG3 0.35 -0.20 -0.73 -0.04 2.56 1.94 1v7fA16 MET 6 HE3 -0.69 -0.01 -0.33 -0.04 2.10 1.04 1v7fA16 TRP 7 H 0.58 0.32 0.12 -0.55 7.97 8.45 1v7fA16 TRP 7 HA 0.05 0.07 0.49 -0.75 4.62 4.48 1v7fA16 TRP 7 HB2 0.09 0.08 0.20 -0.04 3.23 3.56 1v7fA16 TRP 7 HB3 0.07 -0.05 0.19 -0.04 3.23 3.41 1v7fA16 TRP 7 HD1 0.05 0.05 -0.10 -0.04 7.22 7.17 1v7fA16 TRP 7 HE1 0.01 0.04 -0.03 -0.04 10.20 10.19 1v7fA16 TRP 7 HE3 0.04 -0.04 0.05 -0.04 7.59 7.60 1v7fA16 TRP 7 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1v7fA16 TRP 7 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 1v7fA16 TRP 7 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.14 1v7fA16 THR 8 H 0.34 0.05 0.19 -0.55 8.28 8.31 1v7fA16 THR 8 HA 0.37 0.23 0.63 -0.75 4.39 4.87 1v7fA16 THR 8 HB 0.19 -0.08 0.12 -0.04 4.32 4.51 1v7fA16 THR 8 HG23 0.19 0.04 0.08 -0.04 1.22 1.49 1v7fA16 CYS 9 H 0.17 0.42 0.09 -0.55 8.50 8.63 1v7fA16 CYS 9 HA 0.10 0.04 0.59 -0.75 4.58 4.56 1v7fA16 CYS 9 HB2 0.08 0.12 -0.29 -0.04 2.97 2.84 1v7fA16 CYS 9 HB3 0.01 -0.09 -0.77 -0.04 2.97 2.08 1v7fA16 ASP 10 H 0.07 0.08 0.03 -0.55 8.40 8.03 1v7fA16 ASP 10 HA 0.04 0.18 0.44 -0.75 4.63 4.54 1v7fA16 ASP 10 HB2 0.04 -0.07 0.04 -0.04 2.71 2.67 1v7fA16 ASP 10 HB3 0.04 -0.02 0.18 -0.04 2.70 2.86 1v7fA16 SER 11 H 0.02 0.15 0.12 -0.55 8.46 8.20 1v7fA16 SER 11 HA -0.00 0.10 0.35 -0.75 4.49 4.18 1v7fA16 SER 11 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 1v7fA16 SER 11 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1v7fA16 ALA 12 H 0.02 -0.13 -0.69 -0.55 8.40 7.05 1v7fA16 ALA 12 HA 0.00 0.16 0.29 -0.75 4.34 4.04 1v7fA16 ALA 12 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1v7fA16 ARG 13 H 0.02 0.15 -0.10 -0.55 8.46 7.98 1v7fA16 ARG 13 HA 0.02 0.08 0.46 -0.75 4.34 4.15 1v7fA16 ARG 13 HB2 0.06 -0.28 0.11 -0.04 1.90 1.74 1v7fA16 ARG 13 HB3 0.06 0.09 -0.02 -0.04 1.80 1.88 1v7fA16 ARG 13 HG2 0.08 0.03 -0.08 -0.04 1.67 1.66 1v7fA16 ARG 13 HG3 0.02 0.11 -0.03 -0.04 1.67 1.73 1v7fA16 ARG 13 HD2 0.06 -0.11 0.01 -0.04 3.22 3.14 1v7fA16 ARG 13 HD3 0.06 0.06 0.00 -0.04 3.22 3.30 1v7fA16 LYS 14 H 0.00 0.11 0.16 -0.55 8.42 8.14 1v7fA16 LYS 14 HA -0.00 0.11 0.60 -0.75 4.32 4.27 1v7fA16 LYS 14 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 1v7fA16 LYS 14 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 1v7fA16 LYS 14 HG2 -0.01 -0.00 0.13 -0.04 1.46 1.54 1v7fA16 LYS 14 HG3 -0.02 -0.12 0.27 -0.04 1.46 1.55 1v7fA16 LYS 14 HD2 -0.03 0.07 0.14 -0.04 1.69 1.83 1v7fA16 LYS 14 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 1v7fA16 LYS 14 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.01 1v7fA16 LYS 14 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1v7fA16 CYS 15 H -0.00 0.20 0.18 -0.55 8.50 8.33 1v7fA16 CYS 15 HA -0.04 -0.07 0.90 -0.75 4.58 4.62 1v7fA16 CYS 15 HB2 0.03 -0.01 -0.09 -0.04 2.97 2.86 1v7fA16 CYS 15 HB3 0.02 0.15 -0.10 -0.04 2.97 3.01 1v7fA16 CYS 16 H -0.00 0.40 0.17 -0.55 8.50 8.53 1v7fA16 CYS 16 HA -0.02 0.13 0.74 -0.75 4.58 4.68 1v7fA16 CYS 16 HB2 0.02 0.05 0.04 -0.04 2.97 3.03 1v7fA16 CYS 16 HB3 -0.00 -0.07 0.12 -0.04 2.97 2.97 1v7fA16 GLU 17 H -0.01 0.09 0.14 -0.55 8.60 8.28 1v7fA16 GLU 17 HA -0.01 0.06 0.42 -0.75 4.29 4.01 1v7fA16 GLU 17 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 1v7fA16 GLU 17 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1v7fA16 GLU 17 HG2 -0.01 0.01 0.00 -0.04 2.34 2.31 1v7fA16 GLU 17 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1v7fA16 GLY 18 H -0.01 0.12 0.15 -0.55 8.43 8.15 1v7fA16 GLY 18 HA2 -0.03 -0.08 0.20 -0.51 4.01 3.60 1v7fA16 GLY 18 HA3 -0.03 0.12 0.51 -0.51 4.01 4.09 1v7fA16 LEU 19 H 0.01 0.26 -0.40 -0.55 8.37 7.69 1v7fA16 LEU 19 HA -0.00 0.25 1.04 -0.75 4.35 4.88 1v7fA16 LEU 19 HB2 0.05 0.02 -0.04 -0.04 1.64 1.63 1v7fA16 LEU 19 HB3 0.11 -0.01 -0.08 -0.04 1.64 1.61 1v7fA16 LEU 19 HG 0.06 0.10 -0.30 -0.04 1.64 1.46 1v7fA16 LEU 19 HD13 0.14 -0.04 -0.23 -0.04 0.93 0.76 1v7fA16 LEU 19 HD23 0.13 0.01 -0.25 -0.04 0.89 0.74 1v7fA16 VAL 20 H 0.03 0.37 0.25 -0.55 8.24 8.35 1v7fA16 VAL 20 HA 0.00 0.17 0.91 -0.75 4.13 4.46 1v7fA16 VAL 20 HB -0.01 0.02 -0.15 -0.04 2.12 1.94 1v7fA16 VAL 20 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1v7fA16 VAL 20 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1v7fA16 CYS 21 H -0.00 0.18 0.08 -0.55 8.50 8.21 1v7fA16 CYS 21 HA 0.01 0.09 0.65 -0.75 4.58 4.58 1v7fA16 CYS 21 HB2 0.01 0.02 0.03 -0.04 2.97 2.99 1v7fA16 CYS 21 HB3 -0.01 0.04 0.07 -0.04 2.97 3.02 1v7fA16 ARG 22 H -0.07 0.21 -0.23 -0.55 8.46 7.81 1v7fA16 ARG 22 HA -0.15 0.07 0.42 -0.75 4.34 3.94 1v7fA16 ARG 22 HB2 -0.11 -0.04 -0.33 -0.04 1.90 1.38 1v7fA16 ARG 22 HB3 -0.22 -0.02 0.10 -0.04 1.80 1.63 1v7fA16 ARG 22 HG2 -0.07 0.27 0.14 -0.04 1.67 1.97 1v7fA16 ARG 22 HG3 -0.08 -0.05 -0.02 -0.04 1.67 1.48 1v7fA16 ARG 22 HD2 -0.16 -0.04 -0.00 -0.04 3.22 2.98 1v7fA16 ARG 22 HD3 -0.10 0.02 0.09 -0.04 3.22 3.19 1v7fA16 LEU 23 H -0.20 0.25 0.02 -0.55 8.37 7.90 1v7fA16 LEU 23 HA -0.30 0.04 0.43 -0.75 4.35 3.77 1v7fA16 LEU 23 HB2 -2.44 0.18 0.42 -0.04 1.64 -0.25 1v7fA16 LEU 23 HB3 -1.80 -0.04 0.09 -0.04 1.64 -0.16 1v7fA16 LEU 23 HG -0.48 -0.17 -0.58 -0.04 1.64 0.37 1v7fA16 LEU 23 HD13 -0.66 0.01 -0.06 -0.04 0.93 0.19 1v7fA16 LEU 23 HD23 -0.31 -0.00 -0.02 -0.04 0.89 0.52 1v7fA16 TRP 24 H -0.72 0.80 -0.20 -0.55 7.97 7.31 1v7fA16 TRP 24 HA 0.10 -0.11 0.61 -0.75 4.62 4.47 1v7fA16 TRP 24 HB2 0.11 0.13 -0.23 -0.04 3.23 3.20 1v7fA16 TRP 24 HB3 0.07 -0.05 -0.12 -0.04 3.23 3.09 1v7fA16 TRP 24 HD1 0.11 -0.01 -0.13 -0.04 7.22 7.15 1v7fA16 TRP 24 HE1 0.06 -0.02 -0.01 -0.04 10.20 10.19 1v7fA16 TRP 24 HE3 0.03 0.09 -0.28 -0.04 7.59 7.39 1v7fA16 TRP 24 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 1v7fA16 TRP 24 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.07 1v7fA16 TRP 24 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.14 1v7fA16 CYS 25 H 0.34 0.59 -0.06 -0.55 8.50 8.82 1v7fA16 CYS 25 HA 0.16 0.26 0.44 -0.75 4.58 4.68 1v7fA16 CYS 25 HB2 0.32 -0.02 0.19 -0.04 2.97 3.42 1v7fA16 CYS 25 HB3 0.24 -0.02 -0.08 -0.04 2.97 3.06 1v7fA16 LYS 26 H 0.14 0.40 0.46 -0.55 8.42 8.86 1v7fA16 LYS 26 HA 0.40 0.10 0.55 -0.75 4.32 4.61 1v7fA16 LYS 26 HB2 0.07 0.02 0.14 -0.04 1.87 2.06 1v7fA16 LYS 26 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 1v7fA16 LYS 26 HG2 0.39 0.09 -0.01 -0.04 1.46 1.88 1v7fA16 LYS 26 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 1v7fA16 LYS 26 HD2 0.14 -0.02 0.01 -0.04 1.69 1.78 1v7fA16 LYS 26 HD3 0.36 -0.01 0.03 -0.04 1.68 2.02 1v7fA16 LYS 26 HE2 0.22 0.02 0.01 -0.04 2.99 3.20 1v7fA16 LYS 26 HE3 0.19 -0.02 -0.00 -0.04 2.99 3.12 1v7fA16 LYS 27 H -0.16 0.14 0.10 -0.55 8.42 7.95 1v7fA16 LYS 27 HA -0.36 0.20 0.72 -0.75 4.32 4.13 1v7fA16 LYS 27 HB2 -2.86 -0.02 0.14 -0.04 1.87 -0.91 1v7fA16 LYS 27 HB3 -1.02 -0.01 0.28 -0.04 1.79 1.00 1v7fA16 LYS 27 HG2 -0.59 0.08 0.00 -0.04 1.46 0.91 1v7fA16 LYS 27 HG3 -1.30 -0.02 0.03 -0.04 1.46 0.13 1v7fA16 LYS 27 HD2 -2.31 -0.01 0.05 -0.04 1.69 -0.62 1v7fA16 LYS 27 HD3 -0.71 -0.01 0.05 -0.04 1.68 0.96 1v7fA16 LYS 27 HE2 -0.20 -0.00 0.02 -0.04 2.99 2.76 1v7fA16 LYS 27 HE3 -0.26 -0.02 0.01 -0.04 2.99 2.69 1v7fA16 ILE 28 H -0.10 0.41 0.10 -0.55 8.25 8.11 1v7fA16 ILE 28 HA -0.12 0.07 0.66 -0.75 4.18 4.04 1v7fA16 ILE 28 HB -0.04 -0.04 -0.15 -0.04 1.89 1.61 1v7fA16 ILE 28 HG12 -0.10 0.20 -0.14 -0.04 1.49 1.42 1v7fA16 ILE 28 HG13 -0.08 -0.22 -0.76 -0.04 1.21 0.11 1v7fA16 ILE 28 HG23 -0.05 0.03 -0.03 -0.04 0.93 0.84 1v7fA16 ILE 28 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1v7fA16 ILE 29 H -0.06 0.12 0.01 -0.55 8.25 7.77 1v7fA16 ILE 29 HA -0.03 0.08 0.21 -0.75 4.18 3.68 1v7fA16 ILE 29 HB -0.03 0.01 0.07 -0.04 1.89 1.90 1v7fA16 ILE 29 HG12 -0.05 -0.01 0.06 -0.04 1.49 1.45 1v7fA16 ILE 29 HG13 -0.03 0.02 0.02 -0.04 1.21 1.17 1v7fA16 ILE 29 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.90 1v7fA16 ILE 29 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77