============================================================================= 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 -11.058 4.813 4.493 -99.200 -91.000 TRP 5 1.040 5.583 4.048 2.605 -99.200 -91.000 TRP6 5 1.020 7.015 4.985 4.229 -99.200 -91.000 TRP 7 1.040 -1.825 2.605 6.171 -99.200 -91.000 TRP6 7 1.020 -3.988 2.688 7.109 -99.200 -91.000 TRP 24 1.040 6.351 -4.475 3.360 -99.200 -91.000 TRP6 24 1.020 6.695 -6.590 4.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7fA6 TYR 1 HA -0.05 -0.09 0.17 -0.75 4.56 3.84 1v7fA6 TYR 1 HB2 -0.09 0.02 0.03 -0.04 3.06 2.98 1v7fA6 TYR 1 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.92 1v7fA6 TYR 1 HD2 -0.09 0.05 -0.11 -0.04 7.15 6.97 1v7fA6 TYR 1 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1v7fA6 CYS 2 H 0.00 0.05 0.06 -0.55 8.50 8.06 1v7fA6 CYS 2 HA -0.18 0.32 0.91 -0.75 4.58 4.87 1v7fA6 CYS 2 HB2 -0.10 -0.13 -0.33 -0.04 2.97 2.37 1v7fA6 CYS 2 HB3 -0.09 0.10 -0.23 -0.04 2.97 2.71 1v7fA6 GLN 3 H -0.17 0.46 0.28 -0.55 8.47 8.50 1v7fA6 GLN 3 HA -0.86 0.06 0.52 -0.75 4.36 3.32 1v7fA6 GLN 3 HB2 -0.09 -0.09 0.00 -0.04 2.15 1.94 1v7fA6 GLN 3 HB3 -0.09 0.06 -0.01 -0.04 2.02 1.94 1v7fA6 GLN 3 HG2 -0.12 0.04 -0.07 -0.04 2.40 2.20 1v7fA6 GLN 3 HG3 0.01 -0.06 -0.24 -0.04 2.39 2.06 1v7fA6 GLN 3 HE21 0.24 0.24 -0.03 -0.04 6.97 7.39 1v7fA6 GLN 3 HE22 0.45 -0.16 0.02 -0.04 7.69 7.96 1v7fA6 LYS 4 H -1.97 0.11 0.16 -0.55 8.42 6.17 1v7fA6 LYS 4 HA -0.12 0.14 0.73 -0.75 4.32 4.31 1v7fA6 LYS 4 HB2 0.05 0.08 0.06 -0.04 1.87 2.01 1v7fA6 LYS 4 HB3 0.10 -0.09 0.17 -0.04 1.79 1.93 1v7fA6 LYS 4 HG2 -0.16 0.00 -0.08 -0.04 1.46 1.19 1v7fA6 LYS 4 HG3 -0.60 0.05 0.04 -0.04 1.46 0.91 1v7fA6 LYS 4 HD2 0.11 -0.01 0.03 -0.04 1.69 1.77 1v7fA6 LYS 4 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1v7fA6 LYS 4 HE2 0.22 0.00 0.01 -0.04 2.99 3.18 1v7fA6 LYS 4 HE3 0.16 -0.00 0.03 -0.04 2.99 3.13 1v7fA6 TRP 5 H 0.33 0.09 0.12 -0.55 7.97 7.96 1v7fA6 TRP 5 HA 0.16 0.24 0.43 -0.75 4.62 4.70 1v7fA6 TRP 5 HB2 0.08 0.01 0.12 -0.04 3.23 3.40 1v7fA6 TRP 5 HB3 0.13 -0.01 0.10 -0.04 3.23 3.40 1v7fA6 TRP 5 HD1 0.11 0.07 0.10 -0.04 7.22 7.46 1v7fA6 TRP 5 HE1 0.10 -0.07 0.18 -0.04 10.20 10.37 1v7fA6 TRP 5 HE3 0.08 -0.01 -0.05 -0.04 7.59 7.56 1v7fA6 TRP 5 HZ2 0.04 0.01 0.04 -0.04 7.44 7.49 1v7fA6 TRP 5 HZ3 0.03 -0.00 -0.01 -0.04 7.13 7.10 1v7fA6 TRP 5 HH2 0.02 0.00 0.01 -0.04 7.19 7.18 1v7fA6 MET 6 H -0.35 0.53 0.27 -0.55 8.47 8.37 1v7fA6 MET 6 HA -0.54 -0.00 0.33 -0.75 4.52 3.55 1v7fA6 MET 6 HB2 -0.16 0.16 0.33 -0.04 2.15 2.44 1v7fA6 MET 6 HB3 -0.42 -0.06 0.14 -0.04 2.03 1.65 1v7fA6 MET 6 HG2 -1.08 -0.03 -0.06 -0.04 2.63 1.42 1v7fA6 MET 6 HG3 -1.54 -0.19 -0.63 -0.04 2.56 0.16 1v7fA6 MET 6 HE3 0.08 -0.02 -0.02 -0.04 2.10 2.11 1v7fA6 TRP 7 H 0.52 0.34 -0.37 -0.55 7.97 7.91 1v7fA6 TRP 7 HA -0.02 0.07 0.56 -0.75 4.62 4.47 1v7fA6 TRP 7 HB2 0.05 0.10 0.05 -0.04 3.23 3.39 1v7fA6 TRP 7 HB3 0.04 -0.05 0.11 -0.04 3.23 3.29 1v7fA6 TRP 7 HD1 0.02 0.20 -0.69 -0.04 7.22 6.71 1v7fA6 TRP 7 HE1 0.06 0.03 -0.05 -0.04 10.20 10.19 1v7fA6 TRP 7 HE3 0.05 0.00 0.02 -0.04 7.59 7.63 1v7fA6 TRP 7 HZ2 0.04 0.01 0.00 -0.04 7.44 7.45 1v7fA6 TRP 7 HZ3 0.09 0.01 -0.02 -0.04 7.13 7.17 1v7fA6 TRP 7 HH2 0.05 0.02 -0.01 -0.04 7.19 7.20 1v7fA6 THR 8 H 0.20 0.07 0.16 -0.55 8.28 8.17 1v7fA6 THR 8 HA 0.23 0.15 0.55 -0.75 4.39 4.56 1v7fA6 THR 8 HB 0.12 -0.01 -0.00 -0.04 4.32 4.38 1v7fA6 THR 8 HG23 0.09 0.03 0.04 -0.04 1.22 1.33 1v7fA6 CYS 9 H 0.14 0.47 0.18 -0.55 8.50 8.74 1v7fA6 CYS 9 HA 0.08 0.05 0.83 -0.75 4.58 4.79 1v7fA6 CYS 9 HB2 0.06 0.00 -0.32 -0.04 2.97 2.67 1v7fA6 CYS 9 HB3 0.01 0.06 -0.66 -0.04 2.97 2.34 1v7fA6 ASP 10 H 0.05 0.08 0.02 -0.55 8.40 8.01 1v7fA6 ASP 10 HA 0.03 0.17 0.43 -0.75 4.63 4.51 1v7fA6 ASP 10 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 1v7fA6 ASP 10 HB3 0.02 -0.09 0.06 -0.04 2.70 2.65 1v7fA6 SER 11 H 0.01 0.14 0.13 -0.55 8.46 8.18 1v7fA6 SER 11 HA -0.01 0.10 0.36 -0.75 4.49 4.20 1v7fA6 SER 11 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 1v7fA6 SER 11 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 1v7fA6 ALA 12 H 0.00 -0.12 -0.71 -0.55 8.40 7.02 1v7fA6 ALA 12 HA -0.01 0.18 0.34 -0.75 4.34 4.10 1v7fA6 ALA 12 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.40 1v7fA6 ARG 13 H 0.01 0.27 -0.11 -0.55 8.46 8.07 1v7fA6 ARG 13 HA 0.01 0.05 0.48 -0.75 4.34 4.12 1v7fA6 ARG 13 HB2 0.04 -0.12 0.20 -0.04 1.90 1.98 1v7fA6 ARG 13 HB3 0.04 0.13 -0.05 -0.04 1.80 1.88 1v7fA6 ARG 13 HG2 0.04 -0.05 0.01 -0.04 1.67 1.64 1v7fA6 ARG 13 HG3 0.09 -0.00 -0.05 -0.04 1.67 1.66 1v7fA6 ARG 13 HD2 0.09 0.00 -0.02 -0.04 3.22 3.25 1v7fA6 ARG 13 HD3 0.08 0.07 -0.07 -0.04 3.22 3.26 1v7fA6 LYS 14 H -0.02 0.13 0.18 -0.55 8.42 8.15 1v7fA6 LYS 14 HA -0.03 0.09 0.45 -0.75 4.32 4.08 1v7fA6 LYS 14 HB2 -0.07 -0.04 0.25 -0.04 1.87 1.97 1v7fA6 LYS 14 HB3 -0.07 0.06 0.12 -0.04 1.79 1.86 1v7fA6 LYS 14 HG2 -0.05 0.01 0.05 -0.04 1.46 1.43 1v7fA6 LYS 14 HG3 -0.03 0.03 0.03 -0.04 1.46 1.44 1v7fA6 LYS 14 HD2 -0.02 0.20 0.09 -0.04 1.69 1.91 1v7fA6 LYS 14 HD3 -0.04 -0.08 0.14 -0.04 1.68 1.66 1v7fA6 LYS 14 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 1v7fA6 LYS 14 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1v7fA6 CYS 15 H -0.02 0.30 0.28 -0.55 8.50 8.51 1v7fA6 CYS 15 HA -0.08 -0.11 0.72 -0.75 4.58 4.36 1v7fA6 CYS 15 HB2 0.01 0.03 -0.05 -0.04 2.97 2.92 1v7fA6 CYS 15 HB3 0.01 0.14 -0.14 -0.04 2.97 2.93 1v7fA6 CYS 16 H -0.05 0.40 0.13 -0.55 8.50 8.43 1v7fA6 CYS 16 HA -0.04 0.16 0.54 -0.75 4.58 4.48 1v7fA6 CYS 16 HB2 -0.02 -0.00 0.01 -0.04 2.97 2.92 1v7fA6 CYS 16 HB3 -0.02 -0.10 0.12 -0.04 2.97 2.93 1v7fA6 GLU 17 H -0.01 0.14 0.15 -0.55 8.60 8.33 1v7fA6 GLU 17 HA -0.00 0.18 0.49 -0.75 4.29 4.20 1v7fA6 GLU 17 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 1v7fA6 GLU 17 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 1v7fA6 GLU 17 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1v7fA6 GLU 17 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1v7fA6 GLY 18 H 0.00 -0.04 -0.39 -0.55 8.43 7.46 1v7fA6 GLY 18 HA2 0.00 0.30 0.71 -0.51 4.01 4.51 1v7fA6 GLY 18 HA3 0.00 -0.06 0.29 -0.51 4.01 3.73 1v7fA6 LEU 19 H 0.03 0.37 -0.59 -0.55 8.37 7.64 1v7fA6 LEU 19 HA 0.11 0.26 0.75 -0.75 4.35 4.72 1v7fA6 LEU 19 HB2 0.06 0.01 -0.17 -0.04 1.64 1.49 1v7fA6 LEU 19 HB3 0.13 -0.06 -0.20 -0.04 1.64 1.47 1v7fA6 LEU 19 HG 0.11 0.01 -0.72 -0.04 1.64 1.00 1v7fA6 LEU 19 HD13 0.08 -0.02 -0.31 -0.04 0.93 0.64 1v7fA6 LEU 19 HD23 0.41 0.01 -0.54 -0.04 0.89 0.73 1v7fA6 VAL 20 H 0.12 0.45 0.25 -0.55 8.24 8.52 1v7fA6 VAL 20 HA 0.03 0.21 0.93 -0.75 4.13 4.54 1v7fA6 VAL 20 HB 0.02 -0.06 -0.05 -0.04 2.12 1.99 1v7fA6 VAL 20 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1v7fA6 VAL 20 HG23 0.09 -0.02 0.03 -0.04 0.95 1.00 1v7fA6 CYS 21 H 0.00 0.22 0.03 -0.55 8.50 8.20 1v7fA6 CYS 21 HA 0.01 0.12 0.40 -0.75 4.58 4.36 1v7fA6 CYS 21 HB2 -0.00 0.03 0.06 -0.04 2.97 3.02 1v7fA6 CYS 21 HB3 -0.02 0.02 0.17 -0.04 2.97 3.11 1v7fA6 ARG 22 H -0.06 0.49 -0.56 -0.55 8.46 7.77 1v7fA6 ARG 22 HA -0.15 0.19 0.84 -0.75 4.34 4.47 1v7fA6 ARG 22 HB2 -0.12 0.03 0.12 -0.04 1.90 1.89 1v7fA6 ARG 22 HB3 -0.20 0.01 0.09 -0.04 1.80 1.65 1v7fA6 ARG 22 HG2 -0.05 -0.08 -0.27 -0.04 1.67 1.22 1v7fA6 ARG 22 HG3 -0.05 0.00 -0.05 -0.04 1.67 1.54 1v7fA6 ARG 22 HD2 -0.11 0.00 -0.00 -0.04 3.22 3.07 1v7fA6 ARG 22 HD3 -0.07 0.07 -0.07 -0.04 3.22 3.11 1v7fA6 LEU 23 H -0.21 0.33 -0.13 -0.55 8.37 7.80 1v7fA6 LEU 23 HA -0.29 0.06 0.40 -0.75 4.35 3.77 1v7fA6 LEU 23 HB2 -1.02 0.03 -0.42 -0.04 1.64 0.19 1v7fA6 LEU 23 HB3 -2.67 0.03 0.22 -0.04 1.64 -0.83 1v7fA6 LEU 23 HG -0.50 -0.03 0.02 -0.04 1.64 1.10 1v7fA6 LEU 23 HD13 -0.23 -0.00 0.02 -0.04 0.93 0.67 1v7fA6 LEU 23 HD23 -0.71 -0.00 -0.01 -0.04 0.89 0.13 1v7fA6 TRP 24 H -0.82 0.78 -0.12 -0.55 7.97 7.25 1v7fA6 TRP 24 HA 0.03 0.04 0.79 -0.75 4.62 4.73 1v7fA6 TRP 24 HB2 -0.04 0.05 -0.21 -0.04 3.23 2.99 1v7fA6 TRP 24 HB3 -0.02 -0.01 -0.10 -0.04 3.23 3.05 1v7fA6 TRP 24 HD1 0.01 -0.04 -0.09 -0.04 7.22 7.06 1v7fA6 TRP 24 HE1 0.02 -0.02 0.02 -0.04 10.20 10.17 1v7fA6 TRP 24 HE3 -0.01 0.04 -0.23 -0.04 7.59 7.35 1v7fA6 TRP 24 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.39 1v7fA6 TRP 24 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 1v7fA6 TRP 24 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1v7fA6 CYS 25 H 0.25 0.71 0.01 -0.55 8.50 8.92 1v7fA6 CYS 25 HA 0.14 0.25 0.35 -0.75 4.58 4.57 1v7fA6 CYS 25 HB2 0.24 0.05 0.12 -0.04 2.97 3.34 1v7fA6 CYS 25 HB3 0.19 -0.09 -0.19 -0.04 2.97 2.84 1v7fA6 LYS 26 H 0.19 0.48 0.53 -0.55 8.42 9.06 1v7fA6 LYS 26 HA 0.54 0.05 0.80 -0.75 4.32 4.96 1v7fA6 LYS 26 HB2 0.19 0.05 0.23 -0.04 1.87 2.29 1v7fA6 LYS 26 HB3 0.26 0.04 -0.03 -0.04 1.79 2.02 1v7fA6 LYS 26 HG2 0.53 -0.01 -0.07 -0.04 1.46 1.88 1v7fA6 LYS 26 HG3 0.34 0.03 0.06 -0.04 1.46 1.86 1v7fA6 LYS 26 HD2 0.30 0.02 0.04 -0.04 1.69 2.01 1v7fA6 LYS 26 HD3 0.54 -0.06 0.09 -0.04 1.68 2.20 1v7fA6 LYS 26 HE2 0.30 -0.02 0.02 -0.04 2.99 3.25 1v7fA6 LYS 26 HE3 0.47 0.01 0.01 -0.04 2.99 3.44 1v7fA6 LYS 27 H 0.62 0.11 0.20 -0.55 8.42 8.80 1v7fA6 LYS 27 HA 0.09 0.30 0.69 -0.75 4.32 4.64 1v7fA6 LYS 27 HB2 -0.82 -0.05 0.17 -0.04 1.87 1.12 1v7fA6 LYS 27 HB3 -0.37 -0.03 0.14 -0.04 1.79 1.49 1v7fA6 LYS 27 HG2 -0.12 0.09 -0.01 -0.04 1.46 1.38 1v7fA6 LYS 27 HG3 -0.23 -0.01 0.06 -0.04 1.46 1.23 1v7fA6 LYS 27 HD2 -0.53 -0.03 0.00 -0.04 1.69 1.10 1v7fA6 LYS 27 HD3 -0.21 -0.04 -0.10 -0.04 1.68 1.29 1v7fA6 LYS 27 HE2 -0.24 -0.01 0.00 -0.04 2.99 2.70 1v7fA6 LYS 27 HE3 -0.20 -0.02 -0.02 -0.04 2.99 2.71 1v7fA6 ILE 28 H 0.02 0.41 0.04 -0.55 8.25 8.18 1v7fA6 ILE 28 HA 0.01 0.06 0.74 -0.75 4.18 4.23 1v7fA6 ILE 28 HB 0.03 0.06 -0.05 -0.04 1.89 1.89 1v7fA6 ILE 28 HG12 0.09 -0.03 -0.91 -0.04 1.49 0.60 1v7fA6 ILE 28 HG13 0.05 -0.03 -0.18 -0.04 1.21 1.01 1v7fA6 ILE 28 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1v7fA6 ILE 28 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.85 1v7fA6 ILE 29 H -0.02 0.13 -0.00 -0.55 8.25 7.82 1v7fA6 ILE 29 HA -0.02 0.12 0.23 -0.75 4.18 3.76 1v7fA6 ILE 29 HB -0.01 0.01 0.07 -0.04 1.89 1.92 1v7fA6 ILE 29 HG12 -0.04 0.02 0.00 -0.04 1.49 1.44 1v7fA6 ILE 29 HG13 -0.04 -0.06 -0.00 -0.04 1.21 1.07 1v7fA6 ILE 29 HG23 -0.02 0.01 0.03 -0.04 0.93 0.92 1v7fA6 ILE 29 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84