============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 7 0.840 -13.130 -14.339 -6.125 -99.200 -91.000 TYR 12 0.840 -2.138 -7.137 3.269 -99.200 -91.000 TRP 27 1.040 8.033 5.620 -1.002 -99.200 -91.000 TRP6 27 1.020 6.903 6.791 -2.710 -99.200 -91.000 TYR 28 0.840 1.716 5.237 4.520 -99.200 -91.000 HIS 34 0.900 -8.562 -14.363 -0.336 -99.200 -91.000 HIS 44 0.900 -1.397 5.430 -4.147 -99.200 -91.000 TYR 57 0.840 -8.232 -4.996 -4.416 -99.200 -91.000 HIS 66 0.900 -14.006 -0.718 -20.636 -99.200 -91.000 HIS 67 0.900 -16.694 -7.739 -17.461 -99.200 -91.000 HIS 68 0.900 -8.973 -8.128 -19.502 -99.200 -91.000 HIS 69 0.900 -12.456 -16.445 -21.846 -99.200 -91.000 HIS 70 0.900 -6.162 -16.766 -21.584 -99.200 -91.000 HIS 71 0.900 -2.955 -10.976 -24.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA5 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.90 2kvtA5 MET 1 HB2 0.00 0.07 0.02 -0.04 2.15 2.20 2kvtA5 MET 1 HB3 0.00 -0.06 0.04 -0.04 2.03 1.97 2kvtA5 MET 1 HG2 0.00 -0.06 -0.02 -0.04 2.63 2.51 2kvtA5 MET 1 HG3 0.00 0.04 -0.30 -0.04 2.56 2.26 2kvtA5 MET 1 HE3 0.00 0.03 -0.03 -0.04 2.10 2.06 2kvtA5 PRO 2 HA 0.00 0.03 0.57 -0.51 4.44 4.53 2kvtA5 PRO 2 HB2 0.00 0.02 0.08 -0.04 2.28 2.35 2kvtA5 PRO 2 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2kvtA5 PRO 2 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2kvtA5 PRO 2 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2kvtA5 PRO 2 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 2kvtA5 PRO 2 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2kvtA5 THR 3 H 0.00 0.13 0.16 -0.55 8.28 8.02 2kvtA5 THR 3 HA 0.00 0.18 0.52 -0.75 4.39 4.34 2kvtA5 THR 3 HB 0.00 -0.00 0.16 -0.04 4.32 4.44 2kvtA5 THR 3 HG23 0.00 0.02 0.03 -0.04 1.22 1.22 2kvtA5 LYS 4 H 0.00 -0.02 -0.76 -0.55 8.42 7.08 2kvtA5 LYS 4 HA 0.01 0.05 0.28 -0.75 4.32 3.90 2kvtA5 LYS 4 HB2 0.00 -0.10 0.04 -0.04 1.87 1.77 2kvtA5 LYS 4 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 2kvtA5 LYS 4 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 2kvtA5 LYS 4 HG3 0.02 0.16 -0.21 -0.04 1.46 1.39 2kvtA5 LYS 4 HD2 0.00 0.07 0.03 -0.04 1.69 1.76 2kvtA5 LYS 4 HD3 0.00 -0.09 -0.00 -0.04 1.68 1.55 2kvtA5 LYS 4 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2kvtA5 LYS 4 HE3 0.00 0.12 -0.02 -0.04 2.99 3.05 2kvtA5 PRO 5 HA 0.01 0.11 0.62 -0.51 4.44 4.67 2kvtA5 PRO 5 HB2 0.02 0.11 0.07 -0.04 2.28 2.43 2kvtA5 PRO 5 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2kvtA5 PRO 5 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2kvtA5 PRO 5 HG3 0.01 -0.02 0.09 -0.04 2.03 2.08 2kvtA5 PRO 5 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 2kvtA5 PRO 5 HD3 0.01 0.28 0.28 -0.04 3.65 4.18 2kvtA5 PRO 6 HA 0.05 0.06 0.54 -0.51 4.44 4.58 2kvtA5 PRO 6 HB2 -0.05 -0.00 -0.06 -0.04 2.28 2.13 2kvtA5 PRO 6 HB3 -0.07 0.07 0.09 -0.04 2.02 2.08 2kvtA5 PRO 6 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.02 2kvtA5 PRO 6 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 2kvtA5 PRO 6 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2kvtA5 PRO 6 HD3 -0.00 0.16 0.23 -0.04 3.65 4.00 2kvtA5 TYR 7 H -0.05 0.15 0.15 -0.55 8.29 7.99 2kvtA5 TYR 7 HA -0.06 0.20 0.89 -0.75 4.56 4.85 2kvtA5 TYR 7 HB2 -0.08 0.02 0.04 -0.04 3.06 3.00 2kvtA5 TYR 7 HB3 -0.04 0.02 -0.04 -0.04 2.98 2.88 2kvtA5 TYR 7 HD2 -0.08 0.05 -0.06 -0.04 7.15 7.03 2kvtA5 TYR 7 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 2kvtA5 PRO 8 HA -0.13 0.01 0.32 -0.51 4.44 4.14 2kvtA5 PRO 8 HB2 -0.30 0.00 0.09 -0.04 2.28 2.03 2kvtA5 PRO 8 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.97 2kvtA5 PRO 8 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2kvtA5 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 2kvtA5 PRO 8 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 2kvtA5 PRO 8 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 2kvtA5 ARG 9 H -0.14 0.18 0.09 -0.55 8.46 8.03 2kvtA5 ARG 9 HA 0.08 0.07 0.76 -0.75 4.34 4.49 2kvtA5 ARG 9 HB2 -0.05 0.04 0.13 -0.04 1.90 1.99 2kvtA5 ARG 9 HB3 -0.09 0.01 0.01 -0.04 1.80 1.68 2kvtA5 ARG 9 HG2 -0.42 -0.01 0.03 -0.04 1.67 1.23 2kvtA5 ARG 9 HG3 -0.56 0.25 -0.06 -0.04 1.67 1.26 2kvtA5 ARG 9 HD2 -0.26 0.05 0.07 -0.04 3.22 3.04 2kvtA5 ARG 9 HD3 -0.17 -0.15 0.13 -0.04 3.22 2.99 2kvtA5 GLU 10 H 0.26 0.08 -0.01 -0.55 8.60 8.39 2kvtA5 GLU 10 HA 0.14 0.20 0.64 -0.75 4.29 4.51 2kvtA5 GLU 10 HB2 0.19 -0.06 0.01 -0.04 2.09 2.19 2kvtA5 GLU 10 HB3 0.13 0.05 0.12 -0.04 1.99 2.26 2kvtA5 GLU 10 HG2 0.13 -0.05 -0.05 -0.04 2.34 2.33 2kvtA5 GLU 10 HG3 0.10 0.01 -0.01 -0.04 2.34 2.40 2kvtA5 ALA 11 H 0.15 0.19 0.24 -0.55 8.40 8.44 2kvtA5 ALA 11 HA -0.01 0.11 1.05 -0.75 4.34 4.74 2kvtA5 ALA 11 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 2kvtA5 TYR 12 H -0.30 0.84 0.32 -0.55 8.29 8.61 2kvtA5 TYR 12 HA 0.01 0.10 0.65 -0.75 4.56 4.57 2kvtA5 TYR 12 HB2 0.01 -0.05 0.08 -0.04 3.06 3.07 2kvtA5 TYR 12 HB3 0.01 0.06 -0.19 -0.04 2.98 2.82 2kvtA5 TYR 12 HD2 0.01 -0.02 -0.40 -0.04 7.15 6.70 2kvtA5 TYR 12 HE2 -0.01 0.03 -0.34 -0.04 6.85 6.48 2kvtA5 ILE 13 H 0.21 0.15 0.15 -0.55 8.25 8.21 2kvtA5 ILE 13 HA 0.03 0.35 0.94 -0.75 4.18 4.75 2kvtA5 ILE 13 HB 0.13 -0.03 0.07 -0.04 1.89 2.02 2kvtA5 ILE 13 HG12 0.03 0.08 -0.24 -0.04 1.49 1.32 2kvtA5 ILE 13 HG13 0.05 -0.05 -0.21 -0.04 1.21 0.96 2kvtA5 ILE 13 HG23 0.23 -0.02 -0.25 -0.04 0.93 0.84 2kvtA5 ILE 13 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 2kvtA5 VAL 14 H 0.06 0.68 0.33 -0.55 8.24 8.76 2kvtA5 VAL 14 HA 0.11 0.15 0.94 -0.75 4.13 4.57 2kvtA5 VAL 14 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 2kvtA5 VAL 14 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 2kvtA5 VAL 14 HG23 0.17 0.03 -0.14 -0.04 0.95 0.97 2kvtA5 THR 15 H 0.03 0.18 0.12 -0.55 8.28 8.07 2kvtA5 THR 15 HA -0.17 0.17 0.74 -0.75 4.39 4.38 2kvtA5 THR 15 HB -0.17 0.03 -0.04 -0.04 4.32 4.10 2kvtA5 THR 15 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 2kvtA5 ILE 16 H -0.04 0.75 0.41 -0.55 8.25 8.82 2kvtA5 ILE 16 HA 0.01 0.17 0.92 -0.75 4.18 4.52 2kvtA5 ILE 16 HB 0.03 -0.01 0.06 -0.04 1.89 1.92 2kvtA5 ILE 16 HG12 0.11 0.21 0.08 -0.04 1.49 1.86 2kvtA5 ILE 16 HG13 0.17 -0.09 -0.21 -0.04 1.21 1.03 2kvtA5 ILE 16 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 2kvtA5 ILE 16 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2kvtA5 GLU 17 H 0.03 0.20 0.14 -0.55 8.60 8.42 2kvtA5 GLU 17 HA 0.10 0.28 1.03 -0.75 4.29 4.94 2kvtA5 GLU 17 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 2kvtA5 GLU 17 HB3 0.03 0.03 -0.08 -0.04 1.99 1.93 2kvtA5 GLU 17 HG2 -0.02 0.03 -0.20 -0.04 2.34 2.11 2kvtA5 GLU 17 HG3 -0.01 -0.03 -0.31 -0.04 2.34 1.95 2kvtA5 LYS 18 H 0.27 0.59 0.29 -0.55 8.42 9.02 2kvtA5 LYS 18 HA 0.06 0.22 0.86 -0.75 4.32 4.71 2kvtA5 LYS 18 HB2 0.24 0.02 0.02 -0.04 1.87 2.11 2kvtA5 LYS 18 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 2kvtA5 LYS 18 HG2 -0.04 0.06 -0.17 -0.04 1.46 1.27 2kvtA5 LYS 18 HG3 0.14 -0.06 -0.27 -0.04 1.46 1.23 2kvtA5 LYS 18 HD2 -0.40 -0.01 -0.11 -0.04 1.69 1.13 2kvtA5 LYS 18 HD3 -0.98 0.00 -0.07 -0.04 1.68 0.59 2kvtA5 LYS 18 HE2 -0.19 0.01 -0.05 -0.04 2.99 2.72 2kvtA5 LYS 18 HE3 -0.42 0.00 -0.05 -0.04 2.99 2.48 2kvtA5 GLY 19 H 0.05 0.14 0.14 -0.55 8.43 8.21 2kvtA5 GLY 19 HA2 0.06 0.00 0.32 -0.51 4.01 3.88 2kvtA5 GLY 19 HA3 0.09 0.14 0.84 -0.51 4.01 4.57 2kvtA5 LYS 20 H 0.04 0.35 0.18 -0.55 8.42 8.44 2kvtA5 LYS 20 HA 0.02 0.13 0.60 -0.75 4.32 4.32 2kvtA5 LYS 20 HB2 0.02 0.13 0.09 -0.04 1.87 2.07 2kvtA5 LYS 20 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2kvtA5 LYS 20 HG2 0.02 -0.01 0.03 -0.04 1.46 1.45 2kvtA5 LYS 20 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2kvtA5 LYS 20 HD2 0.04 -0.25 -0.05 -0.04 1.69 1.38 2kvtA5 LYS 20 HD3 0.03 0.10 0.07 -0.04 1.68 1.84 2kvtA5 LYS 20 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2kvtA5 LYS 20 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2kvtA5 PRO 21 HA 0.01 0.03 0.38 -0.51 4.44 4.36 2kvtA5 PRO 21 HB2 0.01 0.00 0.09 -0.04 2.28 2.34 2kvtA5 PRO 21 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2kvtA5 PRO 21 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2kvtA5 PRO 21 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2kvtA5 PRO 21 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2kvtA5 PRO 21 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 2kvtA5 GLY 22 H 0.01 0.15 0.06 -0.55 8.43 8.10 2kvtA5 GLY 22 HA2 0.01 -0.00 0.39 -0.51 4.01 3.89 2kvtA5 GLY 22 HA3 0.01 0.11 0.58 -0.51 4.01 4.20 2kvtA5 GLN 23 H 0.01 0.49 -0.49 -0.55 8.47 7.93 2kvtA5 GLN 23 HA 0.01 0.09 0.61 -0.75 4.36 4.32 2kvtA5 GLN 23 HB2 0.01 -0.03 0.12 -0.04 2.15 2.20 2kvtA5 GLN 23 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2kvtA5 GLN 23 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2kvtA5 GLN 23 HG3 0.01 -0.02 0.03 -0.04 2.39 2.36 2kvtA5 GLN 23 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 2kvtA5 GLN 23 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 2kvtA5 THR 24 H 0.01 0.38 0.02 -0.55 8.28 8.13 2kvtA5 THR 24 HA 0.05 0.18 0.69 -0.75 4.39 4.56 2kvtA5 THR 24 HB 0.04 -0.03 -0.04 -0.04 4.32 4.26 2kvtA5 THR 24 HG23 0.02 -0.01 -0.29 -0.04 1.22 0.90 2kvtA5 VAL 25 H 0.10 0.72 0.29 -0.55 8.24 8.81 2kvtA5 VAL 25 HA -0.08 0.15 0.86 -0.75 4.13 4.30 2kvtA5 VAL 25 HB 0.31 -0.07 0.05 -0.04 2.12 2.37 2kvtA5 VAL 25 HG13 -0.58 0.01 -0.12 -0.04 0.97 0.24 2kvtA5 VAL 25 HG23 0.07 0.01 -0.11 -0.04 0.95 0.87 2kvtA5 THR 26 H -0.17 0.16 0.11 -0.55 8.28 7.83 2kvtA5 THR 26 HA -0.09 0.22 0.76 -0.75 4.39 4.53 2kvtA5 THR 26 HB -0.15 -0.01 0.19 -0.04 4.32 4.31 2kvtA5 THR 26 HG23 -0.42 -0.00 -0.15 -0.04 1.22 0.61 2kvtA5 TRP 27 H 0.10 0.71 0.39 -0.55 7.97 8.63 2kvtA5 TRP 27 HA 0.04 0.19 0.84 -0.75 4.62 4.93 2kvtA5 TRP 27 HB2 -0.04 -0.02 0.02 -0.04 3.23 3.15 2kvtA5 TRP 27 HB3 0.00 -0.03 -0.16 -0.04 3.23 3.00 2kvtA5 TRP 27 HD1 -0.03 0.07 -0.04 -0.04 7.22 7.19 2kvtA5 TRP 27 HE1 -0.01 -0.03 -0.11 -0.04 10.20 10.01 2kvtA5 TRP 27 HE3 0.03 -0.04 -0.46 -0.04 7.59 7.08 2kvtA5 TRP 27 HZ2 -0.00 -0.01 -0.07 -0.04 7.44 7.32 2kvtA5 TRP 27 HZ3 -0.03 0.05 -0.09 -0.04 7.13 7.02 2kvtA5 TRP 27 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 2kvtA5 TYR 28 H 0.43 0.75 0.23 -0.55 8.29 9.15 2kvtA5 TYR 28 HA 0.10 0.22 0.84 -0.75 4.56 4.97 2kvtA5 TYR 28 HB2 0.10 0.02 0.13 -0.04 3.06 3.27 2kvtA5 TYR 28 HB3 0.05 -0.03 -0.07 -0.04 2.98 2.90 2kvtA5 TYR 28 HD2 0.01 0.14 -0.20 -0.04 7.15 7.06 2kvtA5 TYR 28 HE2 -0.04 0.14 -0.07 -0.04 6.85 6.84 2kvtA5 GLN 29 H 0.11 0.84 0.37 -0.55 8.47 9.25 2kvtA5 GLN 29 HA 0.10 0.10 0.75 -0.75 4.36 4.57 2kvtA5 GLN 29 HB2 0.03 -0.04 0.21 -0.04 2.15 2.30 2kvtA5 GLN 29 HB3 -0.01 0.04 -0.09 -0.04 2.02 1.92 2kvtA5 GLN 29 HG2 0.04 -0.04 -0.13 -0.04 2.40 2.23 2kvtA5 GLN 29 HG3 0.06 0.08 -0.03 -0.04 2.39 2.46 2kvtA5 GLN 29 HE21 -0.03 -0.03 -0.10 -0.04 6.97 6.77 2kvtA5 GLN 29 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.56 2kvtA5 LEU 30 H 0.07 0.71 0.39 -0.55 8.37 9.00 2kvtA5 LEU 30 HA -0.09 0.17 0.88 -0.75 4.35 4.55 2kvtA5 LEU 30 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.69 2kvtA5 LEU 30 HB3 -0.01 -0.07 0.33 -0.04 1.64 1.84 2kvtA5 LEU 30 HG -0.23 0.01 -0.15 -0.04 1.64 1.23 2kvtA5 LEU 30 HD13 -0.12 0.05 -0.00 -0.04 0.93 0.82 2kvtA5 LEU 30 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 2kvtA5 ARG 31 H -0.35 0.62 0.40 -0.55 8.46 8.58 2kvtA5 ARG 31 HA -0.28 0.26 0.96 -0.75 4.34 4.53 2kvtA5 ARG 31 HB2 -0.90 -0.05 -0.04 -0.04 1.90 0.87 2kvtA5 ARG 31 HB3 -0.39 0.18 -0.01 -0.04 1.80 1.54 2kvtA5 ARG 31 HG2 -0.14 -0.02 -0.30 -0.04 1.67 1.16 2kvtA5 ARG 31 HG3 -0.16 -0.11 -0.37 -0.04 1.67 0.99 2kvtA5 ARG 31 HD2 -0.03 -0.07 -0.10 -0.04 3.22 2.99 2kvtA5 ARG 31 HD3 -0.04 0.29 -0.02 -0.04 3.22 3.41 2kvtA5 ALA 32 H -0.24 0.36 0.17 -0.55 8.40 8.13 2kvtA5 ALA 32 HA -0.14 0.05 1.14 -0.75 4.34 4.64 2kvtA5 ALA 32 HB3 -0.13 0.03 0.05 -0.04 1.41 1.31 2kvtA5 ASP 33 H 0.19 0.54 0.07 -0.55 8.40 8.64 2kvtA5 ASP 33 HA 0.15 0.04 0.42 -0.75 4.63 4.49 2kvtA5 ASP 33 HB2 0.24 -0.06 0.01 -0.04 2.71 2.86 2kvtA5 ASP 33 HB3 -0.05 0.00 -0.02 -0.04 2.70 2.59 2kvtA5 HIS 34 H 0.21 0.22 -0.17 -0.55 8.41 8.12 2kvtA5 HIS 34 HA 0.10 0.19 0.59 -0.75 4.63 4.76 2kvtA5 HIS 34 HB2 0.13 -0.04 0.13 -0.04 3.26 3.44 2kvtA5 HIS 34 HB3 0.17 0.01 0.05 -0.04 3.20 3.39 2kvtA5 HIS 34 HD2 0.09 -0.31 -0.20 -0.04 6.97 6.50 2kvtA5 HIS 34 HE1 0.07 -0.06 -0.01 -0.04 7.75 7.71 2kvtA5 PRO 35 HA 0.21 0.10 0.36 -0.51 4.44 4.60 2kvtA5 PRO 35 HB2 0.07 0.00 -0.03 -0.04 2.28 2.28 2kvtA5 PRO 35 HB3 0.10 0.03 0.09 -0.04 2.02 2.20 2kvtA5 PRO 35 HG2 0.08 0.01 0.08 -0.04 2.03 2.16 2kvtA5 PRO 35 HG3 0.13 0.06 0.05 -0.04 2.03 2.23 2kvtA5 PRO 35 HD2 0.09 -0.03 0.21 -0.04 3.68 3.90 2kvtA5 PRO 35 HD3 0.15 0.22 0.48 -0.04 3.65 4.46 2kvtA5 LYS 36 H 0.06 0.22 -0.11 -0.55 8.42 8.04 2kvtA5 LYS 36 HA 0.01 0.29 0.91 -0.75 4.32 4.77 2kvtA5 LYS 36 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.80 2kvtA5 LYS 36 HB3 0.02 -0.06 0.01 -0.04 1.79 1.71 2kvtA5 LYS 36 HG2 0.03 -0.06 -0.27 -0.04 1.46 1.13 2kvtA5 LYS 36 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.36 2kvtA5 LYS 36 HD2 0.02 0.27 -0.09 -0.04 1.69 1.85 2kvtA5 LYS 36 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 2kvtA5 LYS 36 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 2kvtA5 LYS 36 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2kvtA5 PRO 37 HA 0.14 0.24 0.40 -0.51 4.44 4.71 2kvtA5 PRO 37 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.24 2kvtA5 PRO 37 HB3 0.09 0.02 0.07 -0.04 2.02 2.15 2kvtA5 PRO 37 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 2kvtA5 PRO 37 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2kvtA5 PRO 37 HD2 0.01 0.03 0.20 -0.04 3.68 3.87 2kvtA5 PRO 37 HD3 -0.01 0.27 0.24 -0.04 3.65 4.10 2kvtA5 ASP 38 H 0.02 0.06 -0.41 -0.55 8.40 7.53 2kvtA5 ASP 38 HA 0.01 0.17 0.58 -0.75 4.63 4.63 2kvtA5 ASP 38 HB2 0.01 -0.01 -0.01 -0.04 2.71 2.66 2kvtA5 ASP 38 HB3 -0.00 -0.00 0.12 -0.04 2.70 2.78 2kvtA5 SER 39 H -0.01 0.56 -0.53 -0.55 8.46 7.94 2kvtA5 SER 39 HA -0.01 0.03 0.52 -0.75 4.49 4.27 2kvtA5 SER 39 HB2 -0.02 0.11 0.13 -0.04 3.95 4.13 2kvtA5 SER 39 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 2kvtA5 LEU 40 H -0.04 0.35 0.24 -0.55 8.37 8.38 2kvtA5 LEU 40 HA -0.11 0.10 0.57 -0.75 4.35 4.15 2kvtA5 LEU 40 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 2kvtA5 LEU 40 HB3 -0.04 -0.00 0.11 -0.04 1.64 1.67 2kvtA5 LEU 40 HG -0.03 0.01 -0.42 -0.04 1.64 1.15 2kvtA5 LEU 40 HD13 -0.04 0.04 -0.20 -0.04 0.93 0.68 2kvtA5 LEU 40 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 2kvtA5 ILE 41 H -0.12 0.75 0.40 -0.55 8.25 8.73 2kvtA5 ILE 41 HA -0.02 0.11 0.66 -0.75 4.18 4.17 2kvtA5 ILE 41 HB -0.10 -0.00 0.17 -0.04 1.89 1.92 2kvtA5 ILE 41 HG12 -0.30 0.11 -0.04 -0.04 1.49 1.23 2kvtA5 ILE 41 HG13 -0.50 -0.01 -0.08 -0.04 1.21 0.58 2kvtA5 ILE 41 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 2kvtA5 ILE 41 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.66 2kvtA5 SER 42 H -0.00 0.27 0.23 -0.55 8.46 8.41 2kvtA5 SER 42 HA 0.01 0.06 0.47 -0.75 4.49 4.28 2kvtA5 SER 42 HB2 0.08 0.22 -0.05 -0.04 3.95 4.16 2kvtA5 SER 42 HB3 0.23 -0.06 -0.14 -0.04 3.93 3.93 2kvtA5 GLU 43 H -0.02 0.18 0.13 -0.55 8.60 8.34 2kvtA5 GLU 43 HA 0.20 0.29 1.00 -0.75 4.29 5.02 2kvtA5 GLU 43 HB2 -0.07 -0.01 0.04 -0.04 2.09 2.01 2kvtA5 GLU 43 HB3 0.18 -0.01 -0.15 -0.04 1.99 1.97 2kvtA5 GLU 43 HG2 -0.03 0.01 -0.13 -0.04 2.34 2.15 2kvtA5 GLU 43 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.08 2kvtA5 HIS 44 H 0.41 0.71 0.29 -0.55 8.41 9.28 2kvtA5 HIS 44 HA 0.29 0.23 0.93 -0.75 4.63 5.33 2kvtA5 HIS 44 HB2 0.10 0.02 -0.01 -0.04 3.26 3.33 2kvtA5 HIS 44 HB3 0.06 -0.13 0.01 -0.04 3.20 3.10 2kvtA5 HIS 44 HD2 0.07 0.06 -0.55 -0.04 6.97 6.51 2kvtA5 HIS 44 HE1 0.04 0.01 -0.05 -0.04 7.75 7.70 2kvtA5 PRO 45 HA -0.62 0.17 0.41 -0.51 4.44 3.89 2kvtA5 PRO 45 HB2 -0.32 0.02 0.03 -0.04 2.28 1.97 2kvtA5 PRO 45 HB3 -0.89 0.05 0.09 -0.04 2.02 1.23 2kvtA5 PRO 45 HG2 -0.05 -0.04 0.11 -0.04 2.03 2.01 2kvtA5 PRO 45 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 2kvtA5 PRO 45 HD2 0.15 0.07 0.24 -0.04 3.68 4.09 2kvtA5 PRO 45 HD3 0.21 0.21 0.21 -0.04 3.65 4.25 2kvtA5 THR 46 H 0.01 0.08 -0.09 -0.55 8.28 7.74 2kvtA5 THR 46 HA -0.07 0.29 0.97 -0.75 4.39 4.83 2kvtA5 THR 46 HB -0.10 -0.03 0.13 -0.04 4.32 4.28 2kvtA5 THR 46 HG23 -0.06 0.05 -0.05 -0.04 1.22 1.12 2kvtA5 ALA 47 H -0.40 0.24 0.16 -0.55 8.40 7.86 2kvtA5 ALA 47 HA -1.08 0.13 0.44 -0.75 4.34 3.07 2kvtA5 ALA 47 HB3 -0.30 0.04 0.09 -0.04 1.41 1.20 2kvtA5 GLN 48 H -0.18 0.10 -0.11 -0.55 8.47 7.73 2kvtA5 GLN 48 HA -0.10 0.12 0.41 -0.75 4.36 4.04 2kvtA5 GLN 48 HB2 -0.08 0.04 0.08 -0.04 2.15 2.16 2kvtA5 GLN 48 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 2kvtA5 GLN 48 HG2 -0.04 0.04 -0.03 -0.04 2.40 2.33 2kvtA5 GLN 48 HG3 -0.05 0.02 -0.20 -0.04 2.39 2.11 2kvtA5 GLN 48 HE21 -0.06 -0.09 0.12 -0.04 6.97 6.89 2kvtA5 GLN 48 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.66 2kvtA5 GLU 49 H -0.11 0.02 -0.30 -0.55 8.60 7.66 2kvtA5 GLU 49 HA -0.09 0.08 0.44 -0.75 4.29 3.97 2kvtA5 GLU 49 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 2kvtA5 GLU 49 HB3 0.09 0.07 -0.04 -0.04 1.99 2.06 2kvtA5 GLU 49 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2kvtA5 GLU 49 HG3 0.09 -0.03 0.07 -0.04 2.34 2.42 2kvtA5 ALA 50 H -0.18 0.38 -0.24 -0.55 8.40 7.81 2kvtA5 ALA 50 HA -0.18 0.08 0.36 -0.75 4.34 3.85 2kvtA5 ALA 50 HB3 -0.06 0.04 0.04 -0.04 1.41 1.38 2kvtA5 MET 51 H -0.13 0.61 -0.04 -0.55 8.47 8.36 2kvtA5 MET 51 HA -0.04 0.05 0.38 -0.75 4.52 4.15 2kvtA5 MET 51 HB2 -0.07 0.02 0.13 -0.04 2.15 2.19 2kvtA5 MET 51 HB3 -0.04 -0.00 0.01 -0.04 2.03 1.95 2kvtA5 MET 51 HG2 -0.08 0.08 0.06 -0.04 2.63 2.64 2kvtA5 MET 51 HG3 -0.05 -0.04 -0.01 -0.04 2.56 2.42 2kvtA5 MET 51 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 2kvtA5 ASP 52 H -0.10 0.52 -0.24 -0.55 8.40 8.04 2kvtA5 ASP 52 HA -0.04 0.03 0.43 -0.75 4.63 4.29 2kvtA5 ASP 52 HB2 -0.06 0.03 0.11 -0.04 2.71 2.76 2kvtA5 ASP 52 HB3 -0.09 0.04 0.15 -0.04 2.70 2.76 2kvtA5 ALA 53 H -0.17 0.56 -0.07 -0.55 8.40 8.17 2kvtA5 ALA 53 HA -0.05 0.02 0.45 -0.75 4.34 4.01 2kvtA5 ALA 53 HB3 -0.23 0.02 0.07 -0.04 1.41 1.24 2kvtA5 LYS 54 H -0.07 0.51 -0.28 -0.55 8.42 8.03 2kvtA5 LYS 54 HA 0.01 0.02 0.38 -0.75 4.32 3.98 2kvtA5 LYS 54 HB2 -0.03 0.06 0.05 -0.04 1.87 1.90 2kvtA5 LYS 54 HB3 -0.01 0.14 0.18 -0.04 1.79 2.05 2kvtA5 LYS 54 HG2 0.04 0.01 -0.21 -0.04 1.46 1.25 2kvtA5 LYS 54 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.33 2kvtA5 LYS 54 HD2 0.02 -0.07 -0.16 -0.04 1.69 1.43 2kvtA5 LYS 54 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 2kvtA5 LYS 54 HE2 0.07 0.26 -0.16 -0.04 2.99 3.12 2kvtA5 LYS 54 HE3 0.06 -0.09 0.00 -0.04 2.99 2.92 2kvtA5 LYS 55 H -0.00 0.53 -0.16 -0.55 8.42 8.23 2kvtA5 LYS 55 HA 0.02 0.02 0.39 -0.75 4.32 4.00 2kvtA5 LYS 55 HB2 -0.01 0.16 0.16 -0.04 1.87 2.15 2kvtA5 LYS 55 HB3 -0.00 -0.05 0.00 -0.04 1.79 1.70 2kvtA5 LYS 55 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2kvtA5 LYS 55 HG3 -0.01 0.29 0.12 -0.04 1.46 1.82 2kvtA5 LYS 55 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2kvtA5 LYS 55 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2kvtA5 LYS 55 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2kvtA5 LYS 55 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2kvtA5 ARG 56 H 0.01 0.38 -0.25 -0.55 8.46 8.05 2kvtA5 ARG 56 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 2kvtA5 ARG 56 HB2 0.03 0.14 0.12 -0.04 1.90 2.15 2kvtA5 ARG 56 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 2kvtA5 ARG 56 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.57 2kvtA5 ARG 56 HG3 -0.01 0.36 0.12 -0.04 1.67 2.10 2kvtA5 ARG 56 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.13 2kvtA5 ARG 56 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2kvtA5 TYR 57 H 0.13 0.39 -0.31 -0.55 8.29 7.94 2kvtA5 TYR 57 HA -0.01 0.06 0.60 -0.75 4.56 4.46 2kvtA5 TYR 57 HB2 -0.01 -0.07 0.05 -0.04 3.06 2.99 2kvtA5 TYR 57 HB3 -0.02 0.07 0.14 -0.04 2.98 3.14 2kvtA5 TYR 57 HD2 -0.01 -0.03 -0.14 -0.04 7.15 6.93 2kvtA5 TYR 57 HE2 0.01 -0.00 -0.20 -0.04 6.85 6.61 2kvtA5 GLU 58 H 0.12 0.49 -0.02 -0.55 8.60 8.64 2kvtA5 GLU 58 HA -0.08 0.16 0.44 -0.75 4.29 4.06 2kvtA5 GLU 58 HB2 0.05 0.00 0.09 -0.04 2.09 2.20 2kvtA5 GLU 58 HB3 0.03 -0.09 0.17 -0.04 1.99 2.07 2kvtA5 GLU 58 HG2 0.22 0.02 0.06 -0.04 2.34 2.59 2kvtA5 GLU 58 HG3 0.22 0.16 0.08 -0.04 2.34 2.76 2kvtA5 ASP 59 H -0.06 0.14 -0.80 -0.55 8.40 7.13 2kvtA5 ASP 59 HA -0.04 0.01 0.52 -0.75 4.63 4.37 2kvtA5 ASP 59 HB2 -0.03 0.14 0.09 -0.04 2.71 2.87 2kvtA5 ASP 59 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.61 2kvtA5 PRO 60 HA -0.08 0.08 0.30 -0.51 4.44 4.24 2kvtA5 PRO 60 HB2 -0.04 -0.12 0.13 -0.04 2.28 2.21 2kvtA5 PRO 60 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 2kvtA5 PRO 60 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 2kvtA5 PRO 60 HG3 -0.04 0.06 0.13 -0.04 2.03 2.14 2kvtA5 PRO 60 HD2 -0.04 0.02 0.20 -0.04 3.68 3.82 2kvtA5 PRO 60 HD3 -0.04 0.19 0.27 -0.04 3.65 4.04 2kvtA5 ASP 61 H -0.06 -0.03 -0.09 -0.55 8.40 7.67 2kvtA5 ASP 61 HA -0.09 0.27 0.70 -0.75 4.63 4.76 2kvtA5 ASP 61 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.74 2kvtA5 ASP 61 HB3 -0.06 0.10 -0.14 -0.04 2.70 2.55 2kvtA5 LYS 62 H -0.06 0.11 -0.13 -0.55 8.42 7.79 2kvtA5 LYS 62 HA -0.02 -0.02 0.39 -0.75 4.32 3.92 2kvtA5 LYS 62 HB2 -0.03 -0.07 0.06 -0.04 1.87 1.79 2kvtA5 LYS 62 HB3 -0.04 0.15 0.07 -0.04 1.79 1.93 2kvtA5 LYS 62 HG2 -0.02 0.01 -0.42 -0.04 1.46 0.99 2kvtA5 LYS 62 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 2kvtA5 LYS 62 HD2 -0.02 0.08 -0.01 -0.04 1.69 1.70 2kvtA5 LYS 62 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2kvtA5 LYS 62 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2kvtA5 LYS 62 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2kvtA5 GLU 63 H 0.00 0.09 0.15 -0.55 8.60 8.29 2kvtA5 GLU 63 HA -0.00 0.17 0.82 -0.75 4.29 4.52 2kvtA5 GLU 63 HB2 0.04 -0.07 0.16 -0.04 2.09 2.17 2kvtA5 GLU 63 HB3 0.03 0.22 0.00 -0.04 1.99 2.21 2kvtA5 GLU 63 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 2kvtA5 GLU 63 HG3 0.05 0.11 0.04 -0.04 2.34 2.51 2kvtA5 LEU 64 H -0.01 0.30 0.13 -0.55 8.37 8.24 2kvtA5 LEU 64 HA -0.02 0.07 0.55 -0.75 4.35 4.19 2kvtA5 LEU 64 HB2 0.01 0.00 0.05 -0.04 1.64 1.65 2kvtA5 LEU 64 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2kvtA5 LEU 64 HG -0.00 0.12 0.01 -0.04 1.64 1.73 2kvtA5 LEU 64 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2kvtA5 LEU 64 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2kvtA5 GLU 65 H -0.02 0.15 -0.10 -0.55 8.60 8.08 2kvtA5 GLU 65 HA -0.23 0.13 0.34 -0.75 4.29 3.78 2kvtA5 GLU 65 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 2kvtA5 GLU 65 HB3 -0.03 0.08 -0.02 -0.04 1.99 1.98 2kvtA5 GLU 65 HG2 0.07 0.03 -0.26 -0.04 2.34 2.13 2kvtA5 GLU 65 HG3 0.07 0.01 -0.10 -0.04 2.34 2.27 2kvtA5 HIS 66 H -0.23 0.11 0.06 -0.55 8.41 7.80 2kvtA5 HIS 66 HA 0.01 0.03 0.36 -0.75 4.63 4.27 2kvtA5 HIS 66 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 2kvtA5 HIS 66 HB3 -0.07 0.08 0.03 -0.04 3.20 3.18 2kvtA5 HIS 66 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 2kvtA5 HIS 66 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2kvtA5 HIS 67 H 0.15 0.10 0.22 -0.55 8.41 8.34 2kvtA5 HIS 67 HA -0.04 0.05 0.42 -0.75 4.63 4.30 2kvtA5 HIS 67 HB2 -0.02 0.04 0.05 -0.04 3.26 3.29 2kvtA5 HIS 67 HB3 0.01 0.05 0.15 -0.04 3.20 3.37 2kvtA5 HIS 67 HD2 0.05 -0.01 -0.26 -0.04 6.97 6.71 2kvtA5 HIS 67 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2kvtA5 HIS 68 H -0.31 0.21 0.18 -0.55 8.41 7.95 2kvtA5 HIS 68 HA 0.07 0.13 0.84 -0.75 4.63 4.93 2kvtA5 HIS 68 HB2 0.07 -0.06 -0.04 -0.04 3.26 3.19 2kvtA5 HIS 68 HB3 0.03 0.10 -0.14 -0.04 3.20 3.15 2kvtA5 HIS 68 HD2 0.03 -0.06 -0.33 -0.04 6.97 6.57 2kvtA5 HIS 68 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 2kvtA5 HIS 69 H 0.28 0.12 0.12 -0.55 8.41 8.38 2kvtA5 HIS 69 HA 0.10 0.09 0.33 -0.75 4.63 4.39 2kvtA5 HIS 69 HB2 0.10 0.01 0.13 -0.04 3.26 3.46 2kvtA5 HIS 69 HB3 0.12 -0.05 0.21 -0.04 3.20 3.44 2kvtA5 HIS 69 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 2kvtA5 HIS 69 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2kvtA5 HIS 70 H 0.30 0.17 0.10 -0.55 8.41 8.44 2kvtA5 HIS 70 HA 0.04 0.14 0.60 -0.75 4.63 4.65 2kvtA5 HIS 70 HB2 -0.37 0.12 -0.27 -0.04 3.26 2.70 2kvtA5 HIS 70 HB3 0.04 -0.02 -0.07 -0.04 3.20 3.11 2kvtA5 HIS 70 HD2 -0.07 0.07 0.06 -0.04 6.97 6.98 2kvtA5 HIS 70 HE1 -0.03 0.05 -0.01 -0.04 7.75 7.72 2kvtA5 HIS 71 H -0.60 0.13 0.03 -0.55 8.41 7.43 2kvtA5 HIS 71 HA 0.02 0.22 0.52 -0.75 4.63 4.64 2kvtA5 HIS 71 HB2 -0.05 0.06 -0.08 -0.04 3.26 3.14 2kvtA5 HIS 71 HB3 -0.12 0.02 0.03 -0.04 3.20 3.09 2kvtA5 HIS 71 HD2 -0.05 0.00 0.01 -0.04 6.97 6.90 2kvtA5 HIS 71 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70