============================================================================= 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 -13.476 -12.615 -3.927 -99.200 -91.000 TYR 12 0.840 -2.401 -7.205 3.373 -99.200 -91.000 TRP 27 1.040 8.096 6.122 -1.007 -99.200 -91.000 TRP6 27 1.020 6.990 6.912 -2.935 -99.200 -91.000 TYR 28 0.840 1.707 6.003 4.209 -99.200 -91.000 HIS 34 0.900 -8.020 -14.880 -1.449 -99.200 -91.000 HIS 44 0.900 -0.595 5.539 -4.990 -99.200 -91.000 TYR 57 0.840 -8.437 -5.315 -4.101 -99.200 -91.000 HIS 66 0.900 -21.813 -13.825 -10.771 -99.200 -91.000 HIS 67 0.900 -16.510 -13.924 -16.851 -99.200 -91.000 HIS 68 0.900 -11.810 -17.851 -11.731 -99.200 -91.000 HIS 69 0.900 -14.010 -24.363 -9.605 -99.200 -91.000 HIS 70 0.900 -17.784 -18.835 -8.356 -99.200 -91.000 HIS 71 0.900 -14.389 -20.087 -1.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA19 MET 1 HA -0.00 -0.02 0.19 -0.75 4.52 3.93 2kvtA19 MET 1 HB2 -0.02 -0.06 -0.02 -0.04 2.15 2.01 2kvtA19 MET 1 HB3 -0.01 0.06 -0.06 -0.04 2.03 1.98 2kvtA19 MET 1 HG2 -0.01 0.00 0.03 -0.04 2.63 2.61 2kvtA19 MET 1 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.50 2kvtA19 MET 1 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.05 2kvtA19 PRO 2 HA 0.02 -0.02 0.44 -0.51 4.44 4.37 2kvtA19 PRO 2 HB2 0.03 0.05 -0.11 -0.04 2.28 2.21 2kvtA19 PRO 2 HB3 0.08 0.02 0.03 -0.04 2.02 2.11 2kvtA19 PRO 2 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2kvtA19 PRO 2 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2kvtA19 PRO 2 HD2 -0.00 0.07 0.13 -0.04 3.68 3.83 2kvtA19 PRO 2 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 2kvtA19 THR 3 H -0.07 0.06 0.16 -0.55 8.28 7.88 2kvtA19 THR 3 HA -0.14 0.02 0.51 -0.75 4.39 4.03 2kvtA19 THR 3 HB -0.21 -0.01 0.06 -0.04 4.32 4.12 2kvtA19 THR 3 HG23 -0.07 0.01 0.07 -0.04 1.22 1.20 2kvtA19 LYS 4 H -0.13 0.14 0.18 -0.55 8.42 8.05 2kvtA19 LYS 4 HA -0.10 -0.02 0.37 -0.75 4.32 3.82 2kvtA19 LYS 4 HB2 -0.26 0.22 0.25 -0.04 1.87 2.04 2kvtA19 LYS 4 HB3 -0.17 0.01 0.06 -0.04 1.79 1.66 2kvtA19 LYS 4 HG2 -0.12 -0.02 0.01 -0.04 1.46 1.28 2kvtA19 LYS 4 HG3 -0.17 -0.09 -0.34 -0.04 1.46 0.82 2kvtA19 LYS 4 HD2 -0.16 -0.01 -0.01 -0.04 1.69 1.48 2kvtA19 LYS 4 HD3 -0.09 -0.06 -0.04 -0.04 1.68 1.46 2kvtA19 LYS 4 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 2kvtA19 LYS 4 HE3 -0.09 0.08 -0.00 -0.04 2.99 2.94 2kvtA19 PRO 5 HA 0.02 0.03 0.24 -0.51 4.44 4.22 2kvtA19 PRO 5 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 2kvtA19 PRO 5 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2kvtA19 PRO 5 HG2 -0.04 0.00 0.08 -0.04 2.03 2.03 2kvtA19 PRO 5 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2kvtA19 PRO 5 HD2 -0.09 0.08 0.15 -0.04 3.68 3.78 2kvtA19 PRO 5 HD3 -0.06 0.06 0.19 -0.04 3.65 3.80 2kvtA19 PRO 6 HA 0.07 0.05 0.50 -0.51 4.44 4.55 2kvtA19 PRO 6 HB2 0.01 0.07 -0.08 -0.04 2.28 2.24 2kvtA19 PRO 6 HB3 0.05 -0.02 0.08 -0.04 2.02 2.08 2kvtA19 PRO 6 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 2kvtA19 PRO 6 HG3 0.03 0.01 0.05 -0.04 2.03 2.07 2kvtA19 PRO 6 HD2 0.03 0.03 0.18 -0.04 3.68 3.87 2kvtA19 PRO 6 HD3 0.07 0.14 0.06 -0.04 3.65 3.87 2kvtA19 TYR 7 H 0.09 0.09 0.10 -0.55 8.29 8.02 2kvtA19 TYR 7 HA 0.02 0.17 0.55 -0.75 4.56 4.55 2kvtA19 TYR 7 HB2 0.02 0.02 0.03 -0.04 3.06 3.09 2kvtA19 TYR 7 HB3 -0.04 -0.05 0.12 -0.04 2.98 2.97 2kvtA19 TYR 7 HD2 0.02 -0.04 -0.12 -0.04 7.15 6.97 2kvtA19 TYR 7 HE2 0.10 -0.08 -0.08 -0.04 6.85 6.74 2kvtA19 PRO 8 HA -0.18 0.09 0.59 -0.51 4.44 4.42 2kvtA19 PRO 8 HB2 -0.16 0.07 0.01 -0.04 2.28 2.16 2kvtA19 PRO 8 HB3 -0.12 0.00 0.09 -0.04 2.02 1.95 2kvtA19 PRO 8 HG2 -0.24 -0.03 0.12 -0.04 2.03 1.84 2kvtA19 PRO 8 HG3 -0.11 -0.00 0.09 -0.04 2.03 1.97 2kvtA19 PRO 8 HD2 -0.32 0.01 0.24 -0.04 3.68 3.58 2kvtA19 PRO 8 HD3 -0.10 0.40 0.28 -0.04 3.65 4.19 2kvtA19 ARG 9 H -0.20 0.24 0.00 -0.55 8.46 7.94 2kvtA19 ARG 9 HA -0.12 0.07 0.67 -0.75 4.34 4.21 2kvtA19 ARG 9 HB2 -0.49 0.41 0.09 -0.04 1.90 1.87 2kvtA19 ARG 9 HB3 -0.58 -0.11 0.03 -0.04 1.80 1.10 2kvtA19 ARG 9 HG2 0.14 -0.07 -0.08 -0.04 1.67 1.62 2kvtA19 ARG 9 HG3 -0.09 0.04 -0.08 -0.04 1.67 1.50 2kvtA19 ARG 9 HD2 -0.72 -0.07 0.04 -0.04 3.22 2.43 2kvtA19 ARG 9 HD3 -0.14 -0.11 0.05 -0.04 3.22 2.98 2kvtA19 GLU 10 H 0.19 0.12 0.19 -0.55 8.60 8.56 2kvtA19 GLU 10 HA 0.11 0.20 0.90 -0.75 4.29 4.74 2kvtA19 GLU 10 HB2 0.09 -0.09 0.08 -0.04 2.09 2.13 2kvtA19 GLU 10 HB3 0.09 0.02 0.02 -0.04 1.99 2.08 2kvtA19 GLU 10 HG2 0.01 0.08 -0.09 -0.04 2.34 2.30 2kvtA19 GLU 10 HG3 -0.02 0.04 -0.41 -0.04 2.34 1.92 2kvtA19 ALA 11 H 0.15 0.24 0.19 -0.55 8.40 8.44 2kvtA19 ALA 11 HA -0.02 0.15 0.95 -0.75 4.34 4.66 2kvtA19 ALA 11 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.26 2kvtA19 TYR 12 H -0.34 0.87 0.37 -0.55 8.29 8.63 2kvtA19 TYR 12 HA 0.01 0.04 0.66 -0.75 4.56 4.53 2kvtA19 TYR 12 HB2 0.01 -0.01 0.04 -0.04 3.06 3.05 2kvtA19 TYR 12 HB3 0.01 0.06 -0.08 -0.04 2.98 2.93 2kvtA19 TYR 12 HD2 -0.00 -0.06 -0.33 -0.04 7.15 6.72 2kvtA19 TYR 12 HE2 -0.02 -0.01 -0.27 -0.04 6.85 6.51 2kvtA19 ILE 13 H 0.14 0.13 0.17 -0.55 8.25 8.14 2kvtA19 ILE 13 HA 0.04 0.30 0.90 -0.75 4.18 4.67 2kvtA19 ILE 13 HB 0.11 -0.02 0.08 -0.04 1.89 2.02 2kvtA19 ILE 13 HG12 0.04 0.05 -0.21 -0.04 1.49 1.33 2kvtA19 ILE 13 HG13 0.05 -0.03 -0.12 -0.04 1.21 1.07 2kvtA19 ILE 13 HG23 0.20 -0.02 -0.23 -0.04 0.93 0.84 2kvtA19 ILE 13 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 2kvtA19 VAL 14 H 0.07 0.73 0.36 -0.55 8.24 8.85 2kvtA19 VAL 14 HA 0.08 0.12 0.87 -0.75 4.13 4.45 2kvtA19 VAL 14 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 2kvtA19 VAL 14 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 2kvtA19 VAL 14 HG23 0.19 0.02 -0.20 -0.04 0.95 0.91 2kvtA19 THR 15 H 0.00 0.16 0.12 -0.55 8.28 8.02 2kvtA19 THR 15 HA -0.11 0.21 0.80 -0.75 4.39 4.53 2kvtA19 THR 15 HB -0.28 0.04 -0.02 -0.04 4.32 4.02 2kvtA19 THR 15 HG23 -0.30 -0.02 -0.08 -0.04 1.22 0.78 2kvtA19 ILE 16 H 0.01 0.67 0.42 -0.55 8.25 8.80 2kvtA19 ILE 16 HA 0.01 0.19 0.89 -0.75 4.18 4.51 2kvtA19 ILE 16 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 2kvtA19 ILE 16 HG12 0.11 0.13 0.07 -0.04 1.49 1.75 2kvtA19 ILE 16 HG13 0.11 -0.05 -0.26 -0.04 1.21 0.97 2kvtA19 ILE 16 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 2kvtA19 ILE 16 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.70 2kvtA19 GLU 17 H 0.02 0.17 0.15 -0.55 8.60 8.40 2kvtA19 GLU 17 HA 0.08 0.32 0.97 -0.75 4.29 4.90 2kvtA19 GLU 17 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 2kvtA19 GLU 17 HB3 0.02 0.00 -0.10 -0.04 1.99 1.87 2kvtA19 GLU 17 HG2 0.01 -0.05 0.09 -0.04 2.34 2.34 2kvtA19 GLU 17 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2kvtA19 LYS 18 H 0.16 0.55 0.31 -0.55 8.42 8.89 2kvtA19 LYS 18 HA -0.00 0.22 0.80 -0.75 4.32 4.59 2kvtA19 LYS 18 HB2 0.17 0.01 0.01 -0.04 1.87 2.02 2kvtA19 LYS 18 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.76 2kvtA19 LYS 18 HG2 -0.16 0.07 -0.04 -0.04 1.46 1.29 2kvtA19 LYS 18 HG3 -0.12 -0.03 -0.34 -0.04 1.46 0.93 2kvtA19 LYS 18 HD2 -1.56 -0.01 -0.11 -0.04 1.69 -0.03 2kvtA19 LYS 18 HD3 -0.51 -0.01 -0.03 -0.04 1.68 1.09 2kvtA19 LYS 18 HE2 -0.46 -0.01 -0.11 -0.04 2.99 2.36 2kvtA19 LYS 18 HE3 -0.75 -0.01 -0.07 -0.04 2.99 2.12 2kvtA19 GLY 19 H 0.01 0.12 0.13 -0.55 8.43 8.14 2kvtA19 GLY 19 HA2 0.03 0.00 0.32 -0.51 4.01 3.85 2kvtA19 GLY 19 HA3 0.06 0.07 0.48 -0.51 4.01 4.11 2kvtA19 LYS 20 H 0.03 0.26 0.21 -0.55 8.42 8.37 2kvtA19 LYS 20 HA 0.01 0.09 0.35 -0.75 4.32 4.02 2kvtA19 LYS 20 HB2 0.02 0.09 0.08 -0.04 1.87 2.02 2kvtA19 LYS 20 HB3 0.01 -0.09 0.09 -0.04 1.79 1.77 2kvtA19 LYS 20 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 2kvtA19 LYS 20 HG3 0.03 -0.00 0.13 -0.04 1.46 1.57 2kvtA19 LYS 20 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 2kvtA19 LYS 20 HD3 0.01 -0.04 0.05 -0.04 1.68 1.67 2kvtA19 LYS 20 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2kvtA19 LYS 20 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 2kvtA19 PRO 21 HA 0.01 0.12 0.31 -0.51 4.44 4.37 2kvtA19 PRO 21 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 2kvtA19 PRO 21 HB3 0.00 0.05 0.06 -0.04 2.02 2.10 2kvtA19 PRO 21 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2kvtA19 PRO 21 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 2kvtA19 PRO 21 HD2 0.01 0.02 0.19 -0.04 3.68 3.85 2kvtA19 PRO 21 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 2kvtA19 GLY 22 H 0.01 0.01 -0.20 -0.55 8.43 7.70 2kvtA19 GLY 22 HA2 0.01 0.19 0.73 -0.51 4.01 4.43 2kvtA19 GLY 22 HA3 0.01 -0.02 0.26 -0.51 4.01 3.75 2kvtA19 GLN 23 H 0.01 -0.03 -0.11 -0.55 8.47 7.80 2kvtA19 GLN 23 HA 0.01 0.19 0.77 -0.75 4.36 4.58 2kvtA19 GLN 23 HB2 0.02 -0.08 0.20 -0.04 2.15 2.24 2kvtA19 GLN 23 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2kvtA19 GLN 23 HG2 0.01 -0.09 -0.04 -0.04 2.40 2.24 2kvtA19 GLN 23 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 2kvtA19 GLN 23 HE21 0.01 -0.08 -0.45 -0.04 6.97 6.40 2kvtA19 GLN 23 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 2kvtA19 THR 24 H 0.02 0.28 -0.12 -0.55 8.28 7.90 2kvtA19 THR 24 HA 0.04 0.27 0.64 -0.75 4.39 4.58 2kvtA19 THR 24 HB 0.04 -0.09 -0.01 -0.04 4.32 4.22 2kvtA19 THR 24 HG23 0.02 0.03 -0.21 -0.04 1.22 1.02 2kvtA19 VAL 25 H 0.10 0.69 0.31 -0.55 8.24 8.80 2kvtA19 VAL 25 HA 0.04 0.15 0.86 -0.75 4.13 4.42 2kvtA19 VAL 25 HB 0.31 -0.09 -0.02 -0.04 2.12 2.28 2kvtA19 VAL 25 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2kvtA19 VAL 25 HG23 0.10 0.02 -0.09 -0.04 0.95 0.93 2kvtA19 THR 26 H -0.05 0.14 0.16 -0.55 8.28 7.97 2kvtA19 THR 26 HA -0.02 0.31 0.62 -0.75 4.39 4.55 2kvtA19 THR 26 HB -0.12 -0.03 0.17 -0.04 4.32 4.30 2kvtA19 THR 26 HG23 -0.41 -0.01 -0.16 -0.04 1.22 0.61 2kvtA19 TRP 27 H 0.14 0.58 0.29 -0.55 7.97 8.44 2kvtA19 TRP 27 HA 0.04 0.19 0.87 -0.75 4.62 4.97 2kvtA19 TRP 27 HB2 -0.03 -0.01 -0.03 -0.04 3.23 3.11 2kvtA19 TRP 27 HB3 0.00 -0.01 -0.18 -0.04 3.23 3.00 2kvtA19 TRP 27 HD1 -0.02 0.14 -0.39 -0.04 7.22 6.91 2kvtA19 TRP 27 HE1 -0.00 -0.04 -0.16 -0.04 10.20 9.96 2kvtA19 TRP 27 HE3 0.01 -0.04 -0.46 -0.04 7.59 7.07 2kvtA19 TRP 27 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.33 2kvtA19 TRP 27 HZ3 -0.06 0.08 -0.11 -0.04 7.13 7.01 2kvtA19 TRP 27 HH2 -0.02 0.00 -0.03 -0.04 7.19 7.11 2kvtA19 TYR 28 H 0.40 0.66 0.20 -0.55 8.29 8.99 2kvtA19 TYR 28 HA 0.09 0.10 0.63 -0.75 4.56 4.62 2kvtA19 TYR 28 HB2 0.08 0.07 0.11 -0.04 3.06 3.28 2kvtA19 TYR 28 HB3 0.05 -0.02 -0.08 -0.04 2.98 2.88 2kvtA19 TYR 28 HD2 -0.02 0.11 -0.16 -0.04 7.15 7.04 2kvtA19 TYR 28 HE2 -0.05 0.14 -0.08 -0.04 6.85 6.82 2kvtA19 GLN 29 H 0.11 0.71 0.31 -0.55 8.47 9.05 2kvtA19 GLN 29 HA 0.11 0.13 0.87 -0.75 4.36 4.72 2kvtA19 GLN 29 HB2 0.04 0.12 0.25 -0.04 2.15 2.51 2kvtA19 GLN 29 HB3 0.01 0.01 -0.08 -0.04 2.02 1.92 2kvtA19 GLN 29 HG2 0.05 -0.06 -0.12 -0.04 2.40 2.23 2kvtA19 GLN 29 HG3 0.07 0.05 -0.03 -0.04 2.39 2.43 2kvtA19 GLN 29 HE21 -0.03 -0.04 -0.08 -0.04 6.97 6.77 2kvtA19 GLN 29 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.58 2kvtA19 LEU 30 H 0.07 0.58 0.28 -0.55 8.37 8.75 2kvtA19 LEU 30 HA -0.06 0.16 0.86 -0.75 4.35 4.55 2kvtA19 LEU 30 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2kvtA19 LEU 30 HB3 -0.03 -0.09 0.27 -0.04 1.64 1.75 2kvtA19 LEU 30 HG -0.20 0.02 -0.23 -0.04 1.64 1.19 2kvtA19 LEU 30 HD13 -0.07 0.05 -0.12 -0.04 0.93 0.75 2kvtA19 LEU 30 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.59 2kvtA19 ARG 31 H -0.30 0.66 0.39 -0.55 8.46 8.66 2kvtA19 ARG 31 HA -0.27 0.21 1.03 -0.75 4.34 4.56 2kvtA19 ARG 31 HB2 -0.69 -0.01 0.05 -0.04 1.90 1.21 2kvtA19 ARG 31 HB3 -0.33 0.16 -0.10 -0.04 1.80 1.49 2kvtA19 ARG 31 HG2 -0.10 -0.01 -0.21 -0.04 1.67 1.31 2kvtA19 ARG 31 HG3 -0.10 -0.07 -0.26 -0.04 1.67 1.20 2kvtA19 ARG 31 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.14 2kvtA19 ARG 31 HD3 0.01 0.08 -0.09 -0.04 3.22 3.18 2kvtA19 ALA 32 H -0.27 0.61 0.23 -0.55 8.40 8.43 2kvtA19 ALA 32 HA -0.26 0.05 0.96 -0.75 4.34 4.34 2kvtA19 ALA 32 HB3 -0.31 -0.00 0.09 -0.04 1.41 1.15 2kvtA19 ASP 33 H 0.13 0.58 0.30 -0.55 8.40 8.86 2kvtA19 ASP 33 HA 0.11 0.06 0.43 -0.75 4.63 4.47 2kvtA19 ASP 33 HB2 0.09 -0.03 0.01 -0.04 2.71 2.75 2kvtA19 ASP 33 HB3 0.02 -0.06 0.18 -0.04 2.70 2.79 2kvtA19 HIS 34 H 0.18 0.09 0.09 -0.55 8.41 8.23 2kvtA19 HIS 34 HA 0.09 0.25 0.37 -0.75 4.63 4.59 2kvtA19 HIS 34 HB2 0.22 -0.02 0.02 -0.04 3.26 3.44 2kvtA19 HIS 34 HB3 0.07 -0.01 0.08 -0.04 3.20 3.29 2kvtA19 HIS 34 HD2 0.07 0.35 0.04 -0.04 6.97 7.38 2kvtA19 HIS 34 HE1 0.07 -0.03 -0.05 -0.04 7.75 7.70 2kvtA19 PRO 35 HA 0.11 0.08 0.34 -0.51 4.44 4.46 2kvtA19 PRO 35 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 2kvtA19 PRO 35 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2kvtA19 PRO 35 HG2 0.05 -0.10 0.12 -0.04 2.03 2.06 2kvtA19 PRO 35 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2kvtA19 PRO 35 HD2 0.09 0.13 0.32 -0.04 3.68 4.18 2kvtA19 PRO 35 HD3 0.08 0.10 0.19 -0.04 3.65 3.98 2kvtA19 LYS 36 H 0.08 0.13 0.02 -0.55 8.42 8.10 2kvtA19 LYS 36 HA 0.11 0.26 0.91 -0.75 4.32 4.84 2kvtA19 LYS 36 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 2kvtA19 LYS 36 HB3 0.05 -0.08 0.04 -0.04 1.79 1.76 2kvtA19 LYS 36 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.44 2kvtA19 LYS 36 HG3 0.05 0.08 0.01 -0.04 1.46 1.56 2kvtA19 LYS 36 HD2 0.05 -0.10 -0.30 -0.04 1.69 1.30 2kvtA19 LYS 36 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2kvtA19 LYS 36 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2kvtA19 LYS 36 HE3 0.03 0.03 -0.06 -0.04 2.99 2.96 2kvtA19 PRO 37 HA 0.09 0.38 0.47 -0.51 4.44 4.87 2kvtA19 PRO 37 HB2 0.08 -0.01 0.02 -0.04 2.28 2.33 2kvtA19 PRO 37 HB3 0.05 0.07 0.14 -0.04 2.02 2.24 2kvtA19 PRO 37 HG2 0.05 -0.03 0.04 -0.04 2.03 2.05 2kvtA19 PRO 37 HG3 0.05 0.03 0.09 -0.04 2.03 2.15 2kvtA19 PRO 37 HD2 0.06 0.00 0.24 -0.04 3.68 3.94 2kvtA19 PRO 37 HD3 0.09 0.22 0.24 -0.04 3.65 4.16 2kvtA19 ASP 38 H 0.05 0.02 -0.45 -0.55 8.40 7.47 2kvtA19 ASP 38 HA 0.04 0.16 0.50 -0.75 4.63 4.57 2kvtA19 ASP 38 HB2 0.02 -0.01 -0.07 -0.04 2.71 2.61 2kvtA19 ASP 38 HB3 0.02 -0.00 0.08 -0.04 2.70 2.75 2kvtA19 SER 39 H 0.01 0.43 -0.58 -0.55 8.46 7.78 2kvtA19 SER 39 HA -0.02 -0.03 0.24 -0.75 4.49 3.93 2kvtA19 SER 39 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 2kvtA19 SER 39 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 2kvtA19 LEU 40 H -0.04 0.20 0.32 -0.55 8.37 8.31 2kvtA19 LEU 40 HA -0.10 0.11 0.75 -0.75 4.35 4.35 2kvtA19 LEU 40 HB2 -0.04 0.07 0.07 -0.04 1.64 1.69 2kvtA19 LEU 40 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.71 2kvtA19 LEU 40 HG -0.03 -0.03 -0.33 -0.04 1.64 1.21 2kvtA19 LEU 40 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 2kvtA19 LEU 40 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 2kvtA19 ILE 41 H -0.13 0.69 0.38 -0.55 8.25 8.64 2kvtA19 ILE 41 HA -0.06 0.04 0.43 -0.75 4.18 3.84 2kvtA19 ILE 41 HB -0.10 -0.02 0.19 -0.04 1.89 1.92 2kvtA19 ILE 41 HG12 -0.29 0.14 0.03 -0.04 1.49 1.33 2kvtA19 ILE 41 HG13 -0.46 -0.03 -0.06 -0.04 1.21 0.62 2kvtA19 ILE 41 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2kvtA19 ILE 41 HD13 -0.22 -0.01 -0.08 -0.04 0.88 0.52 2kvtA19 SER 42 H 0.00 0.24 0.14 -0.55 8.46 8.30 2kvtA19 SER 42 HA 0.01 0.07 0.40 -0.75 4.49 4.22 2kvtA19 SER 42 HB2 0.10 0.24 0.01 -0.04 3.95 4.25 2kvtA19 SER 42 HB3 0.24 -0.08 -0.16 -0.04 3.93 3.90 2kvtA19 GLU 43 H -0.04 0.18 0.12 -0.55 8.60 8.32 2kvtA19 GLU 43 HA 0.18 0.27 0.93 -0.75 4.29 4.92 2kvtA19 GLU 43 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.05 2kvtA19 GLU 43 HB3 0.18 -0.00 -0.12 -0.04 1.99 2.00 2kvtA19 GLU 43 HG2 -0.05 0.02 -0.09 -0.04 2.34 2.17 2kvtA19 GLU 43 HG3 0.02 -0.00 -0.17 -0.04 2.34 2.16 2kvtA19 HIS 44 H 0.37 0.71 0.30 -0.55 8.41 9.26 2kvtA19 HIS 44 HA 0.29 0.22 0.90 -0.75 4.63 5.29 2kvtA19 HIS 44 HB2 0.07 0.02 0.05 -0.04 3.26 3.36 2kvtA19 HIS 44 HB3 0.03 -0.12 0.09 -0.04 3.20 3.16 2kvtA19 HIS 44 HD2 0.07 0.08 -0.53 -0.04 6.97 6.54 2kvtA19 HIS 44 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 2kvtA19 PRO 45 HA -0.75 0.17 0.47 -0.51 4.44 3.82 2kvtA19 PRO 45 HB2 -0.39 0.03 0.05 -0.04 2.28 1.92 2kvtA19 PRO 45 HB3 -1.14 0.05 0.11 -0.04 2.02 1.00 2kvtA19 PRO 45 HG2 -0.12 -0.01 0.07 -0.04 2.03 1.92 2kvtA19 PRO 45 HG3 -0.17 0.07 0.08 -0.04 2.03 1.98 2kvtA19 PRO 45 HD2 0.11 0.07 0.24 -0.04 3.68 4.06 2kvtA19 PRO 45 HD3 0.05 0.20 0.21 -0.04 3.65 4.07 2kvtA19 THR 46 H -0.05 0.09 -0.15 -0.55 8.28 7.62 2kvtA19 THR 46 HA -0.21 0.28 0.97 -0.75 4.39 4.67 2kvtA19 THR 46 HB -0.15 -0.06 0.11 -0.04 4.32 4.18 2kvtA19 THR 46 HG23 -0.09 0.04 -0.07 -0.04 1.22 1.06 2kvtA19 ALA 47 H -0.51 0.23 0.15 -0.55 8.40 7.72 2kvtA19 ALA 47 HA -0.85 0.14 0.43 -0.75 4.34 3.31 2kvtA19 ALA 47 HB3 -0.39 0.05 0.07 -0.04 1.41 1.10 2kvtA19 GLN 48 H -0.20 0.09 -0.07 -0.55 8.47 7.74 2kvtA19 GLN 48 HA -0.10 0.11 0.31 -0.75 4.36 3.93 2kvtA19 GLN 48 HB2 -0.09 0.04 0.09 -0.04 2.15 2.15 2kvtA19 GLN 48 HB3 -0.10 -0.02 0.03 -0.04 2.02 1.89 2kvtA19 GLN 48 HG2 -0.05 0.05 -0.02 -0.04 2.40 2.33 2kvtA19 GLN 48 HG3 -0.06 0.02 -0.16 -0.04 2.39 2.14 2kvtA19 GLN 48 HE21 -0.06 -0.10 0.12 -0.04 6.97 6.89 2kvtA19 GLN 48 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.67 2kvtA19 GLU 49 H -0.14 0.06 -0.35 -0.55 8.60 7.63 2kvtA19 GLU 49 HA -0.14 0.09 0.42 -0.75 4.29 3.91 2kvtA19 GLU 49 HB2 -0.13 0.09 0.06 -0.04 2.09 2.08 2kvtA19 GLU 49 HB3 -0.44 0.08 -0.04 -0.04 1.99 1.55 2kvtA19 GLU 49 HG2 -0.08 0.06 0.01 -0.04 2.34 2.29 2kvtA19 GLU 49 HG3 -0.08 -0.11 0.01 -0.04 2.34 2.13 2kvtA19 ALA 50 H -0.14 0.25 -0.20 -0.55 8.40 7.76 2kvtA19 ALA 50 HA -0.07 0.08 0.33 -0.75 4.34 3.93 2kvtA19 ALA 50 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2kvtA19 MET 51 H -0.09 0.58 -0.18 -0.55 8.47 8.23 2kvtA19 MET 51 HA -0.02 0.06 0.46 -0.75 4.52 4.26 2kvtA19 MET 51 HB2 -0.06 0.03 0.11 -0.04 2.15 2.18 2kvtA19 MET 51 HB3 -0.03 -0.00 -0.01 -0.04 2.03 1.95 2kvtA19 MET 51 HG2 -0.07 0.14 -0.01 -0.04 2.63 2.66 2kvtA19 MET 51 HG3 -0.05 -0.06 -0.08 -0.04 2.56 2.34 2kvtA19 MET 51 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 2kvtA19 ASP 52 H -0.07 0.59 -0.08 -0.55 8.40 8.30 2kvtA19 ASP 52 HA -0.03 0.03 0.45 -0.75 4.63 4.33 2kvtA19 ASP 52 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 2kvtA19 ASP 52 HB3 -0.07 0.06 0.17 -0.04 2.70 2.82 2kvtA19 ALA 53 H -0.07 0.58 -0.10 -0.55 8.40 8.26 2kvtA19 ALA 53 HA -0.00 0.03 0.41 -0.75 4.34 4.03 2kvtA19 ALA 53 HB3 -0.07 0.01 0.04 -0.04 1.41 1.36 2kvtA19 LYS 54 H -0.01 0.37 -0.43 -0.55 8.42 7.78 2kvtA19 LYS 54 HA 0.04 0.01 0.41 -0.75 4.32 4.04 2kvtA19 LYS 54 HB2 0.00 0.12 0.10 -0.04 1.87 2.05 2kvtA19 LYS 54 HB3 0.01 0.09 0.21 -0.04 1.79 2.06 2kvtA19 LYS 54 HG2 0.05 0.02 -0.22 -0.04 1.46 1.26 2kvtA19 LYS 54 HG3 0.04 -0.07 -0.17 -0.04 1.46 1.22 2kvtA19 LYS 54 HD2 0.04 -0.08 -0.10 -0.04 1.69 1.50 2kvtA19 LYS 54 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.63 2kvtA19 LYS 54 HE2 0.09 0.25 -0.12 -0.04 2.99 3.16 2kvtA19 LYS 54 HE3 0.07 -0.09 0.03 -0.04 2.99 2.95 2kvtA19 LYS 55 H 0.02 0.64 -0.01 -0.55 8.42 8.51 2kvtA19 LYS 55 HA 0.03 0.02 0.35 -0.75 4.32 3.97 2kvtA19 LYS 55 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 2kvtA19 LYS 55 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2kvtA19 LYS 55 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 2kvtA19 LYS 55 HG3 0.00 0.19 0.12 -0.04 1.46 1.74 2kvtA19 LYS 55 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2kvtA19 LYS 55 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2kvtA19 LYS 55 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2kvtA19 LYS 55 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kvtA19 ARG 56 H 0.02 0.54 -0.22 -0.55 8.46 8.25 2kvtA19 ARG 56 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2kvtA19 ARG 56 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 2kvtA19 ARG 56 HB3 0.04 0.04 0.14 -0.04 1.80 1.97 2kvtA19 ARG 56 HG2 0.04 0.06 -0.29 -0.04 1.67 1.44 2kvtA19 ARG 56 HG3 0.02 -0.04 -0.00 -0.04 1.67 1.61 2kvtA19 ARG 56 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 2kvtA19 ARG 56 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2kvtA19 TYR 57 H 0.14 0.51 -0.23 -0.55 8.29 8.16 2kvtA19 TYR 57 HA 0.01 0.01 0.48 -0.75 4.56 4.30 2kvtA19 TYR 57 HB2 -0.00 -0.03 0.10 -0.04 3.06 3.09 2kvtA19 TYR 57 HB3 -0.00 0.06 0.13 -0.04 2.98 3.13 2kvtA19 TYR 57 HD2 0.01 -0.02 -0.24 -0.04 7.15 6.87 2kvtA19 TYR 57 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2kvtA19 GLU 58 H 0.10 0.52 -0.21 -0.55 8.60 8.47 2kvtA19 GLU 58 HA -0.06 0.05 0.19 -0.75 4.29 3.72 2kvtA19 GLU 58 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 2kvtA19 GLU 58 HB3 0.01 -0.01 0.18 -0.04 1.99 2.13 2kvtA19 GLU 58 HG2 0.15 -0.17 -0.04 -0.04 2.34 2.25 2kvtA19 GLU 58 HG3 0.16 0.29 0.01 -0.04 2.34 2.76 2kvtA19 ASP 59 H -0.04 0.21 -0.69 -0.55 8.40 7.33 2kvtA19 ASP 59 HA -0.05 0.09 0.77 -0.75 4.63 4.69 2kvtA19 ASP 59 HB2 -0.03 0.16 0.07 -0.04 2.71 2.87 2kvtA19 ASP 59 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.54 2kvtA19 PRO 60 HA -0.06 0.14 0.59 -0.51 4.44 4.60 2kvtA19 PRO 60 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.22 2kvtA19 PRO 60 HB3 -0.04 0.15 -0.10 -0.04 2.02 1.99 2kvtA19 PRO 60 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.04 2kvtA19 PRO 60 HG3 -0.03 0.02 0.00 -0.04 2.03 1.98 2kvtA19 PRO 60 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 2kvtA19 PRO 60 HD3 -0.06 0.17 0.18 -0.04 3.65 3.90 2kvtA19 ASP 61 H -0.07 0.39 0.18 -0.55 8.40 8.35 2kvtA19 ASP 61 HA -0.02 0.03 0.27 -0.75 4.63 4.15 2kvtA19 ASP 61 HB2 -0.03 0.15 0.11 -0.04 2.71 2.89 2kvtA19 ASP 61 HB3 -0.03 -0.08 0.22 -0.04 2.70 2.77 2kvtA19 LYS 62 H -0.03 0.10 0.07 -0.55 8.42 8.01 2kvtA19 LYS 62 HA -0.01 0.03 0.47 -0.75 4.32 4.05 2kvtA19 LYS 62 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2kvtA19 LYS 62 HB3 -0.03 -0.00 0.13 -0.04 1.79 1.85 2kvtA19 LYS 62 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2kvtA19 LYS 62 HG3 -0.02 0.24 -0.12 -0.04 1.46 1.52 2kvtA19 LYS 62 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2kvtA19 LYS 62 HD3 0.00 -0.05 0.10 -0.04 1.68 1.69 2kvtA19 LYS 62 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2kvtA19 LYS 62 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2kvtA19 GLU 63 H -0.02 0.11 0.21 -0.55 8.60 8.36 2kvtA19 GLU 63 HA -0.08 0.20 0.80 -0.75 4.29 4.45 2kvtA19 GLU 63 HB2 0.00 0.00 0.09 -0.04 2.09 2.15 2kvtA19 GLU 63 HB3 0.01 -0.13 0.19 -0.04 1.99 2.02 2kvtA19 GLU 63 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.32 2kvtA19 GLU 63 HG3 -0.01 0.13 0.02 -0.04 2.34 2.44 2kvtA19 LEU 64 H -0.01 0.20 0.15 -0.55 8.37 8.16 2kvtA19 LEU 64 HA 0.04 0.04 0.37 -0.75 4.35 4.05 2kvtA19 LEU 64 HB2 0.01 0.25 -0.06 -0.04 1.64 1.80 2kvtA19 LEU 64 HB3 0.05 -0.01 0.21 -0.04 1.64 1.84 2kvtA19 LEU 64 HG 0.05 0.01 0.07 -0.04 1.64 1.73 2kvtA19 LEU 64 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 2kvtA19 LEU 64 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 2kvtA19 GLU 65 H -0.26 0.09 -0.78 -0.55 8.60 7.10 2kvtA19 GLU 65 HA -0.77 0.11 0.38 -0.75 4.29 3.25 2kvtA19 GLU 65 HB2 -0.22 0.07 -0.02 -0.04 2.09 1.88 2kvtA19 GLU 65 HB3 -0.20 0.01 0.11 -0.04 1.99 1.87 2kvtA19 GLU 65 HG2 -0.10 0.12 -0.24 -0.04 2.34 2.08 2kvtA19 GLU 65 HG3 -0.08 0.01 -0.04 -0.04 2.34 2.19 2kvtA19 HIS 66 H -0.25 0.04 -0.86 -0.55 8.41 6.79 2kvtA19 HIS 66 HA 0.09 0.20 0.53 -0.75 4.63 4.70 2kvtA19 HIS 66 HB2 -0.01 -0.05 -0.00 -0.04 3.26 3.15 2kvtA19 HIS 66 HB3 0.06 0.02 0.10 -0.04 3.20 3.34 2kvtA19 HIS 66 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.88 2kvtA19 HIS 66 HE1 -0.01 -0.17 0.00 -0.04 7.75 7.52 2kvtA19 HIS 67 H -0.42 0.19 -0.34 -0.55 8.41 7.29 2kvtA19 HIS 67 HA 0.08 0.07 0.44 -0.75 4.63 4.47 2kvtA19 HIS 67 HB2 0.04 -0.04 0.19 -0.04 3.26 3.42 2kvtA19 HIS 67 HB3 0.06 -0.02 0.10 -0.04 3.20 3.30 2kvtA19 HIS 67 HD2 0.06 0.03 -0.32 -0.04 6.97 6.70 2kvtA19 HIS 67 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 2kvtA19 HIS 68 H 0.11 0.49 -0.93 -0.55 8.41 7.54 2kvtA19 HIS 68 HA 0.03 0.03 0.75 -0.75 4.63 4.69 2kvtA19 HIS 68 HB2 0.07 -0.02 -0.25 -0.04 3.26 3.02 2kvtA19 HIS 68 HB3 -0.15 0.12 -0.06 -0.04 3.20 3.07 2kvtA19 HIS 68 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 2kvtA19 HIS 68 HE1 -0.06 -0.03 -0.01 -0.04 7.75 7.61 2kvtA19 HIS 69 H -0.49 0.06 0.11 -0.55 8.41 7.55 2kvtA19 HIS 69 HA -0.08 0.00 0.36 -0.75 4.63 4.16 2kvtA19 HIS 69 HB2 -0.18 -0.03 0.13 -0.04 3.26 3.13 2kvtA19 HIS 69 HB3 -0.27 -0.00 0.09 -0.04 3.20 2.97 2kvtA19 HIS 69 HD2 -0.02 -0.05 -0.05 -0.04 6.97 6.81 2kvtA19 HIS 69 HE1 0.02 -0.05 0.01 -0.04 7.75 7.68 2kvtA19 HIS 70 H -0.53 0.03 0.16 -0.55 8.41 7.52 2kvtA19 HIS 70 HA -0.11 0.25 0.80 -0.75 4.63 4.82 2kvtA19 HIS 70 HB2 -0.23 -0.05 0.08 -0.04 3.26 3.02 2kvtA19 HIS 70 HB3 -0.26 -0.10 0.18 -0.04 3.20 2.96 2kvtA19 HIS 70 HD2 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2kvtA19 HIS 70 HE1 0.07 0.05 0.10 -0.04 7.75 7.93 2kvtA19 HIS 71 H -0.31 0.22 0.05 -0.55 8.41 7.83 2kvtA19 HIS 71 HA -0.03 0.25 0.75 -0.75 4.63 4.85 2kvtA19 HIS 71 HB2 0.02 0.00 0.06 -0.04 3.26 3.31 2kvtA19 HIS 71 HB3 0.01 0.06 -0.06 -0.04 3.20 3.16 2kvtA19 HIS 71 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2kvtA19 HIS 71 HE1 0.07 0.01 0.01 -0.04 7.75 7.80