============================================================================= 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 -12.817 7.310 3.664 -99.200 -91.000 TRP 5 1.040 5.256 4.136 2.276 -99.200 -91.000 TRP6 5 1.020 6.440 4.723 4.231 -99.200 -91.000 TRP 7 1.040 -1.513 2.519 6.518 -99.200 -91.000 TRP6 7 1.020 -3.788 2.962 6.958 -99.200 -91.000 TRP 24 1.040 6.320 -3.514 2.977 -99.200 -91.000 TRP6 24 1.020 7.017 -5.479 4.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7fA13 TYR 1 HA -0.01 -0.11 0.22 -0.75 4.56 3.90 1v7fA13 TYR 1 HB2 0.02 -0.03 0.08 -0.04 3.06 3.09 1v7fA13 TYR 1 HB3 0.03 0.02 -0.07 -0.04 2.98 2.92 1v7fA13 TYR 1 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 1v7fA13 TYR 1 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 1v7fA13 CYS 2 H -0.05 0.06 0.07 -0.55 8.50 8.03 1v7fA13 CYS 2 HA 0.03 0.29 0.90 -0.75 4.58 5.05 1v7fA13 CYS 2 HB2 -0.06 -0.12 -0.26 -0.04 2.97 2.48 1v7fA13 CYS 2 HB3 -0.02 0.08 -0.33 -0.04 2.97 2.65 1v7fA13 GLN 3 H -0.04 0.45 0.33 -0.55 8.47 8.67 1v7fA13 GLN 3 HA -0.61 0.10 0.69 -0.75 4.36 3.79 1v7fA13 GLN 3 HB2 0.27 0.02 0.05 -0.04 2.15 2.45 1v7fA13 GLN 3 HB3 0.32 0.00 0.08 -0.04 2.02 2.38 1v7fA13 GLN 3 HG2 0.06 0.26 -0.11 -0.04 2.40 2.58 1v7fA13 GLN 3 HG3 -0.01 -0.14 -0.01 -0.04 2.39 2.19 1v7fA13 GLN 3 HE21 0.08 -0.11 -0.44 -0.04 6.97 6.45 1v7fA13 GLN 3 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 1v7fA13 LYS 4 H -2.99 0.10 0.16 -0.55 8.42 5.14 1v7fA13 LYS 4 HA -0.44 0.13 0.59 -0.75 4.32 3.84 1v7fA13 LYS 4 HB2 -0.99 0.07 0.07 -0.04 1.87 0.98 1v7fA13 LYS 4 HB3 -0.25 -0.06 0.18 -0.04 1.79 1.62 1v7fA13 LYS 4 HG2 -0.43 0.03 -0.01 -0.04 1.46 1.01 1v7fA13 LYS 4 HG3 -1.38 -0.02 0.10 -0.04 1.46 0.12 1v7fA13 LYS 4 HD2 0.25 -0.00 0.03 -0.04 1.69 1.93 1v7fA13 LYS 4 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1v7fA13 LYS 4 HE2 -0.08 0.03 0.01 -0.04 2.99 2.90 1v7fA13 LYS 4 HE3 0.09 -0.00 0.01 -0.04 2.99 3.05 1v7fA13 TRP 5 H 0.07 0.10 0.14 -0.55 7.97 7.73 1v7fA13 TRP 5 HA 0.01 0.13 0.45 -0.75 4.62 4.46 1v7fA13 TRP 5 HB2 -0.01 0.04 0.11 -0.04 3.23 3.33 1v7fA13 TRP 5 HB3 0.01 -0.04 0.13 -0.04 3.23 3.29 1v7fA13 TRP 5 HD1 0.07 0.04 0.14 -0.04 7.22 7.43 1v7fA13 TRP 5 HE1 0.08 -0.13 0.15 -0.04 10.20 10.26 1v7fA13 TRP 5 HE3 0.07 -0.03 -0.09 -0.04 7.59 7.49 1v7fA13 TRP 5 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.42 1v7fA13 TRP 5 HZ3 0.03 -0.01 -0.03 -0.04 7.13 7.08 1v7fA13 TRP 5 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1v7fA13 MET 6 H -0.56 0.75 0.30 -0.55 8.47 8.41 1v7fA13 MET 6 HA -0.59 -0.00 0.26 -0.75 4.52 3.43 1v7fA13 MET 6 HB2 -0.81 0.20 -0.28 -0.04 2.15 1.22 1v7fA13 MET 6 HB3 -0.50 -0.03 0.14 -0.04 2.03 1.60 1v7fA13 MET 6 HG2 -2.82 -0.02 -0.02 -0.04 2.63 -0.27 1v7fA13 MET 6 HG3 -2.17 -0.01 -0.05 -0.04 2.56 0.30 1v7fA13 MET 6 HE3 -0.31 -0.00 -0.00 -0.04 2.10 1.74 1v7fA13 TRP 7 H 0.27 0.28 -0.51 -0.55 7.97 7.46 1v7fA13 TRP 7 HA -0.05 0.09 0.51 -0.75 4.62 4.42 1v7fA13 TRP 7 HB2 0.02 0.14 0.01 -0.04 3.23 3.36 1v7fA13 TRP 7 HB3 0.02 -0.04 0.11 -0.04 3.23 3.27 1v7fA13 TRP 7 HD1 -0.05 0.17 -0.37 -0.04 7.22 6.93 1v7fA13 TRP 7 HE1 0.05 0.02 -0.03 -0.04 10.20 10.19 1v7fA13 TRP 7 HE3 0.03 0.06 0.07 -0.04 7.59 7.72 1v7fA13 TRP 7 HZ2 0.05 0.03 0.03 -0.04 7.44 7.50 1v7fA13 TRP 7 HZ3 0.05 0.06 0.01 -0.04 7.13 7.21 1v7fA13 TRP 7 HH2 0.05 0.04 0.03 -0.04 7.19 7.27 1v7fA13 THR 8 H 0.13 0.07 0.15 -0.55 8.28 8.08 1v7fA13 THR 8 HA 0.16 0.20 0.54 -0.75 4.39 4.53 1v7fA13 THR 8 HB 0.06 -0.01 -0.05 -0.04 4.32 4.28 1v7fA13 THR 8 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 1v7fA13 CYS 9 H 0.09 0.48 0.20 -0.55 8.50 8.71 1v7fA13 CYS 9 HA 0.07 0.03 0.87 -0.75 4.58 4.80 1v7fA13 CYS 9 HB2 0.04 0.01 -0.48 -0.04 2.97 2.50 1v7fA13 CYS 9 HB3 -0.02 0.06 -0.09 -0.04 2.97 2.89 1v7fA13 ASP 10 H 0.04 0.09 0.05 -0.55 8.40 8.03 1v7fA13 ASP 10 HA 0.01 0.15 0.39 -0.75 4.63 4.43 1v7fA13 ASP 10 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1v7fA13 ASP 10 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 1v7fA13 SER 11 H 0.00 0.13 0.13 -0.55 8.46 8.18 1v7fA13 SER 11 HA -0.01 0.10 0.37 -0.75 4.49 4.20 1v7fA13 SER 11 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1v7fA13 SER 11 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 1v7fA13 ALA 12 H 0.01 -0.14 -0.70 -0.55 8.40 7.02 1v7fA13 ALA 12 HA -0.00 0.16 0.34 -0.75 4.34 4.09 1v7fA13 ALA 12 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1v7fA13 ARG 13 H 0.02 0.18 -0.09 -0.55 8.46 8.01 1v7fA13 ARG 13 HA 0.03 0.10 0.44 -0.75 4.34 4.16 1v7fA13 ARG 13 HB2 0.05 -0.27 0.15 -0.04 1.90 1.78 1v7fA13 ARG 13 HB3 0.06 0.08 0.02 -0.04 1.80 1.92 1v7fA13 ARG 13 HG2 0.08 0.10 0.01 -0.04 1.67 1.82 1v7fA13 ARG 13 HG3 0.07 0.01 0.11 -0.04 1.67 1.82 1v7fA13 ARG 13 HD2 0.11 0.16 0.06 -0.04 3.22 3.52 1v7fA13 ARG 13 HD3 0.16 0.04 0.02 -0.04 3.22 3.39 1v7fA13 LYS 14 H 0.05 0.12 0.14 -0.55 8.42 8.18 1v7fA13 LYS 14 HA 0.02 0.18 0.85 -0.75 4.32 4.61 1v7fA13 LYS 14 HB2 0.02 0.07 0.01 -0.04 1.87 1.93 1v7fA13 LYS 14 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1v7fA13 LYS 14 HG2 0.04 -0.02 0.12 -0.04 1.46 1.56 1v7fA13 LYS 14 HG3 0.05 -0.11 0.28 -0.04 1.46 1.64 1v7fA13 LYS 14 HD2 0.07 0.12 0.17 -0.04 1.69 2.01 1v7fA13 LYS 14 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1v7fA13 LYS 14 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 1v7fA13 LYS 14 HE3 0.04 -0.08 0.03 -0.04 2.99 2.94 1v7fA13 CYS 15 H 0.01 0.21 0.08 -0.55 8.50 8.25 1v7fA13 CYS 15 HA -0.02 0.01 0.87 -0.75 4.58 4.68 1v7fA13 CYS 15 HB2 0.03 -0.05 -0.20 -0.04 2.97 2.70 1v7fA13 CYS 15 HB3 0.01 0.06 -0.20 -0.04 2.97 2.81 1v7fA13 CYS 16 H -0.08 0.43 0.13 -0.55 8.50 8.43 1v7fA13 CYS 16 HA -0.05 0.09 0.51 -0.75 4.58 4.38 1v7fA13 CYS 16 HB2 -0.09 0.04 0.02 -0.04 2.97 2.90 1v7fA13 CYS 16 HB3 -0.07 -0.08 0.11 -0.04 2.97 2.88 1v7fA13 GLU 17 H -0.04 0.06 0.12 -0.55 8.60 8.20 1v7fA13 GLU 17 HA -0.01 0.10 0.41 -0.75 4.29 4.03 1v7fA13 GLU 17 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.14 1v7fA13 GLU 17 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 1v7fA13 GLU 17 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1v7fA13 GLU 17 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 1v7fA13 GLY 18 H -0.00 0.14 0.16 -0.55 8.43 8.19 1v7fA13 GLY 18 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1v7fA13 GLY 18 HA3 -0.00 0.04 0.39 -0.51 4.01 3.93 1v7fA13 LEU 19 H 0.03 0.14 -0.39 -0.55 8.37 7.60 1v7fA13 LEU 19 HA 0.13 0.33 0.80 -0.75 4.35 4.85 1v7fA13 LEU 19 HB2 0.04 0.23 -0.18 -0.04 1.64 1.69 1v7fA13 LEU 19 HB3 0.11 -0.15 -0.21 -0.04 1.64 1.35 1v7fA13 LEU 19 HG 0.07 0.14 -0.59 -0.04 1.64 1.22 1v7fA13 LEU 19 HD13 0.02 -0.05 -0.24 -0.04 0.93 0.63 1v7fA13 LEU 19 HD23 0.33 0.02 -0.24 -0.04 0.89 0.96 1v7fA13 VAL 20 H 0.11 0.27 0.23 -0.55 8.24 8.30 1v7fA13 VAL 20 HA 0.02 0.22 0.93 -0.75 4.13 4.55 1v7fA13 VAL 20 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 1v7fA13 VAL 20 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.91 1v7fA13 VAL 20 HG23 0.04 0.06 -0.10 -0.04 0.95 0.91 1v7fA13 CYS 21 H -0.01 0.21 0.05 -0.55 8.50 8.20 1v7fA13 CYS 21 HA -0.01 0.16 0.43 -0.75 4.58 4.41 1v7fA13 CYS 21 HB2 0.00 0.03 -0.01 -0.04 2.97 2.96 1v7fA13 CYS 21 HB3 -0.02 0.02 0.11 -0.04 2.97 3.04 1v7fA13 ARG 22 H -0.09 0.25 -0.72 -0.55 8.46 7.35 1v7fA13 ARG 22 HA -0.17 0.17 0.72 -0.75 4.34 4.31 1v7fA13 ARG 22 HB2 -0.10 -0.06 0.04 -0.04 1.90 1.74 1v7fA13 ARG 22 HB3 -0.25 0.01 0.24 -0.04 1.80 1.75 1v7fA13 ARG 22 HG2 -0.11 -0.01 0.02 -0.04 1.67 1.53 1v7fA13 ARG 22 HG3 -0.21 0.02 -0.01 -0.04 1.67 1.43 1v7fA13 ARG 22 HD2 -0.12 0.05 0.01 -0.04 3.22 3.13 1v7fA13 ARG 22 HD3 -0.08 -0.04 -0.08 -0.04 3.22 2.98 1v7fA13 LEU 23 H -0.21 0.42 -0.10 -0.55 8.37 7.92 1v7fA13 LEU 23 HA -0.24 0.07 0.40 -0.75 4.35 3.82 1v7fA13 LEU 23 HB2 -0.90 -0.02 -0.41 -0.04 1.64 0.26 1v7fA13 LEU 23 HB3 -2.14 0.04 0.25 -0.04 1.64 -0.25 1v7fA13 LEU 23 HG -0.24 -0.02 0.01 -0.04 1.64 1.34 1v7fA13 LEU 23 HD13 -0.18 -0.00 0.03 -0.04 0.93 0.73 1v7fA13 LEU 23 HD23 -0.63 -0.00 -0.02 -0.04 0.89 0.20 1v7fA13 TRP 24 H -0.86 0.70 -0.24 -0.55 7.97 7.02 1v7fA13 TRP 24 HA -0.01 0.33 0.78 -0.75 4.62 4.97 1v7fA13 TRP 24 HB2 -0.15 -0.08 -0.19 -0.04 3.23 2.77 1v7fA13 TRP 24 HB3 -0.07 0.04 -0.18 -0.04 3.23 2.98 1v7fA13 TRP 24 HD1 -0.08 -0.08 -0.22 -0.04 7.22 6.80 1v7fA13 TRP 24 HE1 -0.00 -0.04 0.00 -0.04 10.20 10.12 1v7fA13 TRP 24 HE3 -0.04 0.04 -0.20 -0.04 7.59 7.35 1v7fA13 TRP 24 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.37 1v7fA13 TRP 24 HZ3 -0.03 -0.01 -0.04 -0.04 7.13 7.02 1v7fA13 TRP 24 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 1v7fA13 CYS 25 H 0.19 0.55 -0.01 -0.55 8.50 8.68 1v7fA13 CYS 25 HA 0.10 0.38 0.40 -0.75 4.58 4.70 1v7fA13 CYS 25 HB2 0.08 -0.18 0.25 -0.04 2.97 3.07 1v7fA13 CYS 25 HB3 0.11 -0.04 -0.10 -0.04 2.97 2.90 1v7fA13 LYS 26 H 0.13 0.54 0.55 -0.55 8.42 9.09 1v7fA13 LYS 26 HA 0.42 0.04 0.62 -0.75 4.32 4.63 1v7fA13 LYS 26 HB2 0.14 0.17 0.23 -0.04 1.87 2.37 1v7fA13 LYS 26 HB3 0.15 -0.08 0.13 -0.04 1.79 1.96 1v7fA13 LYS 26 HG2 0.40 -0.00 0.04 -0.04 1.46 1.85 1v7fA13 LYS 26 HG3 0.25 0.03 0.03 -0.04 1.46 1.73 1v7fA13 LYS 26 HD2 0.15 -0.05 -0.16 -0.04 1.69 1.60 1v7fA13 LYS 26 HD3 0.25 0.03 -0.23 -0.04 1.68 1.70 1v7fA13 LYS 26 HE2 0.13 -0.00 -0.03 -0.04 2.99 3.05 1v7fA13 LYS 26 HE3 0.13 -0.02 -0.06 -0.04 2.99 3.00 1v7fA13 LYS 27 H 0.78 0.15 0.19 -0.55 8.42 8.98 1v7fA13 LYS 27 HA 0.16 0.50 0.91 -0.75 4.32 5.14 1v7fA13 LYS 27 HB2 0.07 -0.03 0.12 -0.04 1.87 1.98 1v7fA13 LYS 27 HB3 -0.37 -0.07 0.27 -0.04 1.79 1.58 1v7fA13 LYS 27 HG2 -0.11 -0.05 -0.03 -0.04 1.46 1.23 1v7fA13 LYS 27 HG3 -0.07 0.15 0.05 -0.04 1.46 1.55 1v7fA13 LYS 27 HD2 -0.63 -0.04 0.06 -0.04 1.69 1.04 1v7fA13 LYS 27 HD3 -0.36 -0.04 0.05 -0.04 1.68 1.29 1v7fA13 LYS 27 HE2 -0.21 -0.03 0.01 -0.04 2.99 2.72 1v7fA13 LYS 27 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.83 1v7fA13 ILE 28 H 0.10 0.39 0.04 -0.55 8.25 8.23 1v7fA13 ILE 28 HA 0.04 0.16 0.93 -0.75 4.18 4.56 1v7fA13 ILE 28 HB 0.10 -0.03 -0.17 -0.04 1.89 1.75 1v7fA13 ILE 28 HG12 0.05 0.01 -0.04 -0.04 1.49 1.48 1v7fA13 ILE 28 HG13 0.04 -0.16 0.06 -0.04 1.21 1.10 1v7fA13 ILE 28 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 1v7fA13 ILE 28 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 1v7fA13 ILE 29 H 0.02 0.13 0.05 -0.55 8.25 7.89 1v7fA13 ILE 29 HA 0.00 0.14 0.26 -0.75 4.18 3.83 1v7fA13 ILE 29 HB 0.00 0.00 0.08 -0.04 1.89 1.94 1v7fA13 ILE 29 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 1v7fA13 ILE 29 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 1v7fA13 ILE 29 HG23 -0.00 0.01 0.04 -0.04 0.93 0.93 1v7fA13 ILE 29 HD13 -0.00 0.01 0.06 -0.04 0.88 0.91