============================================================================= 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 -15.227 -16.970 -4.967 -99.200 -91.000 TYR 12 0.840 -2.082 -7.587 3.503 -99.200 -91.000 TRP 27 1.040 7.905 5.895 -1.087 -99.200 -91.000 TRP6 27 1.020 6.745 6.456 -3.060 -99.200 -91.000 TYR 28 0.840 1.860 5.513 4.468 -99.200 -91.000 HIS 34 0.900 -9.119 -12.769 -0.801 -99.200 -91.000 HIS 44 0.900 -1.577 5.227 -4.045 -99.200 -91.000 TYR 57 0.840 -8.816 -5.594 -3.595 -99.200 -91.000 HIS 66 0.900 -18.970 4.577 -20.508 -99.200 -91.000 HIS 67 0.900 -23.395 9.321 -18.144 -99.200 -91.000 HIS 68 0.900 -21.899 6.409 -10.425 -99.200 -91.000 HIS 69 0.900 -20.197 12.886 -12.520 -99.200 -91.000 HIS 70 0.900 -14.078 8.283 -10.040 -99.200 -91.000 HIS 71 0.900 -13.469 15.591 -8.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA4 MET 1 HA -0.01 -0.04 0.19 -0.75 4.52 3.92 2kvtA4 MET 1 HB2 -0.00 -0.00 0.00 -0.04 2.15 2.11 2kvtA4 MET 1 HB3 -0.00 -0.05 -0.07 -0.04 2.03 1.87 2kvtA4 MET 1 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.57 2kvtA4 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 2kvtA4 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2kvtA4 PRO 2 HA -0.01 0.10 0.34 -0.51 4.44 4.35 2kvtA4 PRO 2 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.14 2kvtA4 PRO 2 HB3 -0.03 0.05 -0.04 -0.04 2.02 1.97 2kvtA4 PRO 2 HG2 -0.02 0.01 0.04 -0.04 2.03 2.03 2kvtA4 PRO 2 HG3 -0.02 0.05 0.04 -0.04 2.03 2.07 2kvtA4 PRO 2 HD2 -0.01 0.04 0.13 -0.04 3.68 3.80 2kvtA4 PRO 2 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 2kvtA4 THR 3 H -0.01 0.07 -0.14 -0.55 8.28 7.65 2kvtA4 THR 3 HA -0.00 -0.03 0.31 -0.75 4.39 3.91 2kvtA4 THR 3 HB 0.00 0.18 0.18 -0.04 4.32 4.65 2kvtA4 THR 3 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2kvtA4 LYS 4 H -0.00 0.56 0.35 -0.55 8.42 8.77 2kvtA4 LYS 4 HA 0.00 0.15 0.86 -0.75 4.32 4.57 2kvtA4 LYS 4 HB2 0.08 0.03 0.03 -0.04 1.87 1.97 2kvtA4 LYS 4 HB3 0.05 -0.06 0.06 -0.04 1.79 1.79 2kvtA4 LYS 4 HG2 0.01 0.06 0.21 -0.04 1.46 1.70 2kvtA4 LYS 4 HG3 0.02 0.01 0.13 -0.04 1.46 1.58 2kvtA4 LYS 4 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 2kvtA4 LYS 4 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2kvtA4 LYS 4 HE2 0.09 0.02 -0.01 -0.04 2.99 3.06 2kvtA4 LYS 4 HE3 0.04 -0.04 0.00 -0.04 2.99 2.96 2kvtA4 PRO 5 HA -0.12 0.09 0.33 -0.51 4.44 4.24 2kvtA4 PRO 5 HB2 -0.28 0.06 -0.12 -0.04 2.28 1.90 2kvtA4 PRO 5 HB3 -0.14 -0.01 -0.01 -0.04 2.02 1.82 2kvtA4 PRO 5 HG2 -0.72 -0.00 0.00 -0.04 2.03 1.27 2kvtA4 PRO 5 HG3 -0.20 0.02 0.02 -0.04 2.03 1.83 2kvtA4 PRO 5 HD2 -0.12 0.05 0.21 -0.04 3.68 3.77 2kvtA4 PRO 5 HD3 -0.08 0.27 0.15 -0.04 3.65 3.95 2kvtA4 PRO 6 HA -0.03 0.08 0.50 -0.51 4.44 4.48 2kvtA4 PRO 6 HB2 -0.04 -0.01 0.13 -0.04 2.28 2.31 2kvtA4 PRO 6 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 2kvtA4 PRO 6 HG2 -0.04 -0.00 0.09 -0.04 2.03 2.03 2kvtA4 PRO 6 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 2kvtA4 PRO 6 HD2 -0.09 0.06 0.14 -0.04 3.68 3.75 2kvtA4 PRO 6 HD3 -0.08 0.14 0.20 -0.04 3.65 3.87 2kvtA4 TYR 7 H 0.06 0.24 0.17 -0.55 8.29 8.22 2kvtA4 TYR 7 HA -0.04 0.07 0.40 -0.75 4.56 4.22 2kvtA4 TYR 7 HB2 -0.06 -0.04 0.12 -0.04 3.06 3.04 2kvtA4 TYR 7 HB3 -0.07 0.02 -0.03 -0.04 2.98 2.86 2kvtA4 TYR 7 HD2 0.00 -0.02 0.06 -0.04 7.15 7.15 2kvtA4 TYR 7 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 2kvtA4 PRO 8 HA -0.05 0.01 0.22 -0.51 4.44 4.11 2kvtA4 PRO 8 HB2 -0.04 -0.03 0.13 -0.04 2.28 2.30 2kvtA4 PRO 8 HB3 0.03 0.00 0.03 -0.04 2.02 2.05 2kvtA4 PRO 8 HG2 0.11 -0.02 0.08 -0.04 2.03 2.16 2kvtA4 PRO 8 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2kvtA4 PRO 8 HD2 0.01 0.04 0.15 -0.04 3.68 3.85 2kvtA4 PRO 8 HD3 -0.04 0.23 0.28 -0.04 3.65 4.08 2kvtA4 ARG 9 H -0.05 0.14 0.16 -0.55 8.46 8.14 2kvtA4 ARG 9 HA -0.08 0.11 0.75 -0.75 4.34 4.36 2kvtA4 ARG 9 HB2 -0.12 0.01 0.13 -0.04 1.90 1.88 2kvtA4 ARG 9 HB3 -0.06 -0.03 0.26 -0.04 1.80 1.92 2kvtA4 ARG 9 HG2 -0.20 0.05 0.07 -0.04 1.67 1.54 2kvtA4 ARG 9 HG3 -0.18 -0.11 -0.09 -0.04 1.67 1.24 2kvtA4 ARG 9 HD2 -1.28 0.18 -0.02 -0.04 3.22 2.06 2kvtA4 ARG 9 HD3 -0.46 -0.07 0.01 -0.04 3.22 2.65 2kvtA4 GLU 10 H 0.28 0.33 0.12 -0.55 8.60 8.78 2kvtA4 GLU 10 HA 0.20 0.16 0.89 -0.75 4.29 4.79 2kvtA4 GLU 10 HB2 0.13 0.01 -0.32 -0.04 2.09 1.87 2kvtA4 GLU 10 HB3 0.25 -0.02 -0.05 -0.04 1.99 2.13 2kvtA4 GLU 10 HG2 0.18 0.03 -0.15 -0.04 2.34 2.35 2kvtA4 GLU 10 HG3 0.12 0.02 0.05 -0.04 2.34 2.50 2kvtA4 ALA 11 H 0.19 0.22 0.21 -0.55 8.40 8.47 2kvtA4 ALA 11 HA 0.05 0.05 1.00 -0.75 4.34 4.68 2kvtA4 ALA 11 HB3 -0.23 0.07 0.02 -0.04 1.41 1.22 2kvtA4 TYR 12 H -0.27 0.81 0.29 -0.55 8.29 8.57 2kvtA4 TYR 12 HA 0.02 0.09 0.87 -0.75 4.56 4.79 2kvtA4 TYR 12 HB2 0.02 0.02 0.01 -0.04 3.06 3.07 2kvtA4 TYR 12 HB3 0.02 0.03 -0.16 -0.04 2.98 2.84 2kvtA4 TYR 12 HD2 0.01 -0.02 -0.25 -0.04 7.15 6.85 2kvtA4 TYR 12 HE2 -0.02 -0.00 -0.20 -0.04 6.85 6.59 2kvtA4 ILE 13 H 0.13 0.12 0.17 -0.55 8.25 8.12 2kvtA4 ILE 13 HA 0.01 0.26 0.86 -0.75 4.18 4.55 2kvtA4 ILE 13 HB 0.12 -0.04 0.08 -0.04 1.89 2.01 2kvtA4 ILE 13 HG12 0.05 0.06 -0.15 -0.04 1.49 1.41 2kvtA4 ILE 13 HG13 0.06 -0.03 -0.06 -0.04 1.21 1.14 2kvtA4 ILE 13 HG23 0.20 -0.01 -0.20 -0.04 0.93 0.88 2kvtA4 ILE 13 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 2kvtA4 VAL 14 H 0.04 0.77 0.41 -0.55 8.24 8.91 2kvtA4 VAL 14 HA 0.08 0.14 0.92 -0.75 4.13 4.52 2kvtA4 VAL 14 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 2kvtA4 VAL 14 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2kvtA4 VAL 14 HG23 0.13 0.03 -0.19 -0.04 0.95 0.88 2kvtA4 THR 15 H 0.01 0.16 0.16 -0.55 8.28 8.06 2kvtA4 THR 15 HA -0.16 0.28 0.93 -0.75 4.39 4.69 2kvtA4 THR 15 HB -0.21 0.05 -0.00 -0.04 4.32 4.12 2kvtA4 THR 15 HG23 -0.19 -0.01 -0.08 -0.04 1.22 0.90 2kvtA4 ILE 16 H -0.04 0.73 0.39 -0.55 8.25 8.78 2kvtA4 ILE 16 HA -0.01 0.19 0.87 -0.75 4.18 4.48 2kvtA4 ILE 16 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 2kvtA4 ILE 16 HG12 0.08 0.09 -0.05 -0.04 1.49 1.57 2kvtA4 ILE 16 HG13 0.10 -0.08 -0.23 -0.04 1.21 0.96 2kvtA4 ILE 16 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 2kvtA4 ILE 16 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 2kvtA4 GLU 17 H 0.01 0.22 0.14 -0.55 8.60 8.42 2kvtA4 GLU 17 HA 0.10 0.22 0.93 -0.75 4.29 4.78 2kvtA4 GLU 17 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 2kvtA4 GLU 17 HB3 0.03 0.02 -0.12 -0.04 1.99 1.88 2kvtA4 GLU 17 HG2 0.01 0.02 -0.21 -0.04 2.34 2.12 2kvtA4 GLU 17 HG3 -0.00 -0.04 -0.40 -0.04 2.34 1.85 2kvtA4 LYS 18 H 0.19 0.54 0.27 -0.55 8.42 8.86 2kvtA4 LYS 18 HA 0.01 0.22 0.88 -0.75 4.32 4.68 2kvtA4 LYS 18 HB2 0.18 0.03 0.07 -0.04 1.87 2.11 2kvtA4 LYS 18 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 2kvtA4 LYS 18 HG2 -0.16 0.06 -0.09 -0.04 1.46 1.23 2kvtA4 LYS 18 HG3 -0.10 -0.07 -0.28 -0.04 1.46 0.97 2kvtA4 LYS 18 HD2 -1.35 0.00 -0.06 -0.04 1.69 0.24 2kvtA4 LYS 18 HD3 -0.48 0.01 -0.03 -0.04 1.68 1.13 2kvtA4 LYS 18 HE2 -0.68 -0.03 -0.12 -0.04 2.99 2.12 2kvtA4 LYS 18 HE3 -1.05 0.00 -0.08 -0.04 2.99 1.83 2kvtA4 GLY 19 H 0.02 0.15 0.15 -0.55 8.43 8.20 2kvtA4 GLY 19 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2kvtA4 GLY 19 HA3 0.06 0.17 0.86 -0.51 4.01 4.59 2kvtA4 LYS 20 H 0.03 0.51 0.24 -0.55 8.42 8.65 2kvtA4 LYS 20 HA 0.01 0.16 0.56 -0.75 4.32 4.29 2kvtA4 LYS 20 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 2kvtA4 LYS 20 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 2kvtA4 LYS 20 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2kvtA4 LYS 20 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 2kvtA4 LYS 20 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 2kvtA4 LYS 20 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2kvtA4 LYS 20 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2kvtA4 LYS 20 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2kvtA4 PRO 21 HA 0.01 0.03 0.34 -0.51 4.44 4.30 2kvtA4 PRO 21 HB2 0.00 0.03 0.10 -0.04 2.28 2.38 2kvtA4 PRO 21 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2kvtA4 PRO 21 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2kvtA4 PRO 21 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2kvtA4 PRO 21 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2kvtA4 PRO 21 HD3 0.00 0.19 0.16 -0.04 3.65 3.97 2kvtA4 GLY 22 H 0.01 0.17 0.11 -0.55 8.43 8.17 2kvtA4 GLY 22 HA2 0.01 -0.01 0.39 -0.51 4.01 3.88 2kvtA4 GLY 22 HA3 0.01 0.19 0.79 -0.51 4.01 4.49 2kvtA4 GLN 23 H 0.01 0.16 -0.50 -0.55 8.47 7.60 2kvtA4 GLN 23 HA 0.01 0.17 0.90 -0.75 4.36 4.69 2kvtA4 GLN 23 HB2 0.02 -0.06 0.16 -0.04 2.15 2.22 2kvtA4 GLN 23 HB3 0.02 0.01 0.12 -0.04 2.02 2.12 2kvtA4 GLN 23 HG2 0.01 -0.03 -0.13 -0.04 2.40 2.21 2kvtA4 GLN 23 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.34 2kvtA4 GLN 23 HE21 0.01 -0.01 -0.45 -0.04 6.97 6.48 2kvtA4 GLN 23 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2kvtA4 THR 24 H 0.02 0.22 -0.10 -0.55 8.28 7.87 2kvtA4 THR 24 HA 0.05 0.22 0.91 -0.75 4.39 4.82 2kvtA4 THR 24 HB 0.05 -0.03 -0.05 -0.04 4.32 4.25 2kvtA4 THR 24 HG23 0.02 -0.03 -0.35 -0.04 1.22 0.82 2kvtA4 VAL 25 H 0.11 0.71 0.30 -0.55 8.24 8.81 2kvtA4 VAL 25 HA 0.03 0.15 0.89 -0.75 4.13 4.44 2kvtA4 VAL 25 HB 0.25 -0.06 0.09 -0.04 2.12 2.36 2kvtA4 VAL 25 HG13 -0.14 0.02 -0.12 -0.04 0.97 0.69 2kvtA4 VAL 25 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 2kvtA4 THR 26 H -0.01 0.15 0.11 -0.55 8.28 7.98 2kvtA4 THR 26 HA 0.03 0.28 0.78 -0.75 4.39 4.73 2kvtA4 THR 26 HB -0.09 -0.05 0.19 -0.04 4.32 4.33 2kvtA4 THR 26 HG23 -0.29 0.02 -0.11 -0.04 1.22 0.79 2kvtA4 TRP 27 H 0.23 0.46 0.35 -0.55 7.97 8.46 2kvtA4 TRP 27 HA 0.04 0.23 0.84 -0.75 4.62 4.98 2kvtA4 TRP 27 HB2 -0.04 -0.06 0.00 -0.04 3.23 3.09 2kvtA4 TRP 27 HB3 -0.00 -0.01 -0.09 -0.04 3.23 3.09 2kvtA4 TRP 27 HD1 -0.01 0.22 -0.04 -0.04 7.22 7.35 2kvtA4 TRP 27 HE1 0.01 -0.04 -0.07 -0.04 10.20 10.06 2kvtA4 TRP 27 HE3 0.03 -0.00 -0.31 -0.04 7.59 7.27 2kvtA4 TRP 27 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.35 2kvtA4 TRP 27 HZ3 0.03 0.07 -0.25 -0.04 7.13 6.94 2kvtA4 TRP 27 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 2kvtA4 TYR 28 H 0.39 0.65 0.25 -0.55 8.29 9.03 2kvtA4 TYR 28 HA 0.09 0.22 0.98 -0.75 4.56 5.09 2kvtA4 TYR 28 HB2 0.08 0.04 0.05 -0.04 3.06 3.19 2kvtA4 TYR 28 HB3 0.06 -0.02 -0.07 -0.04 2.98 2.91 2kvtA4 TYR 28 HD2 -0.01 0.12 -0.19 -0.04 7.15 7.04 2kvtA4 TYR 28 HE2 -0.03 0.09 0.01 -0.04 6.85 6.88 2kvtA4 GLN 29 H 0.09 0.79 0.35 -0.55 8.47 9.16 2kvtA4 GLN 29 HA 0.04 0.14 0.94 -0.75 4.36 4.73 2kvtA4 GLN 29 HB2 0.00 0.03 0.14 -0.04 2.15 2.27 2kvtA4 GLN 29 HB3 -0.03 0.04 -0.08 -0.04 2.02 1.91 2kvtA4 GLN 29 HG2 0.00 -0.02 -0.11 -0.04 2.40 2.24 2kvtA4 GLN 29 HG3 0.04 -0.02 -0.14 -0.04 2.39 2.23 2kvtA4 GLN 29 HE21 -0.08 -0.03 -0.10 -0.04 6.97 6.73 2kvtA4 GLN 29 HE22 -0.06 0.01 -0.08 -0.04 7.69 7.52 2kvtA4 LEU 30 H -0.04 0.60 0.32 -0.55 8.37 8.71 2kvtA4 LEU 30 HA -0.08 0.11 0.88 -0.75 4.35 4.51 2kvtA4 LEU 30 HB2 0.01 -0.00 0.09 -0.04 1.64 1.69 2kvtA4 LEU 30 HB3 -0.07 -0.15 0.29 -0.04 1.64 1.68 2kvtA4 LEU 30 HG -0.19 0.07 -0.24 -0.04 1.64 1.24 2kvtA4 LEU 30 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.74 2kvtA4 LEU 30 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 2kvtA4 ARG 31 H -0.33 0.57 0.35 -0.55 8.46 8.49 2kvtA4 ARG 31 HA -0.28 0.33 0.92 -0.75 4.34 4.55 2kvtA4 ARG 31 HB2 -1.13 0.04 0.05 -0.04 1.90 0.81 2kvtA4 ARG 31 HB3 -0.55 0.08 -0.05 -0.04 1.80 1.23 2kvtA4 ARG 31 HG2 -0.16 0.04 -0.25 -0.04 1.67 1.25 2kvtA4 ARG 31 HG3 -0.19 -0.08 -0.22 -0.04 1.67 1.14 2kvtA4 ARG 31 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.07 2kvtA4 ARG 31 HD3 -0.02 0.07 -0.08 -0.04 3.22 3.15 2kvtA4 ALA 32 H -0.26 0.41 0.15 -0.55 8.40 8.16 2kvtA4 ALA 32 HA -0.12 -0.04 0.90 -0.75 4.34 4.32 2kvtA4 ALA 32 HB3 -0.34 0.05 0.05 -0.04 1.41 1.13 2kvtA4 ASP 33 H 0.22 0.24 0.16 -0.55 8.40 8.47 2kvtA4 ASP 33 HA 0.05 0.03 0.44 -0.75 4.63 4.40 2kvtA4 ASP 33 HB2 -0.03 0.07 0.04 -0.04 2.71 2.76 2kvtA4 ASP 33 HB3 -0.24 -0.02 0.07 -0.04 2.70 2.47 2kvtA4 HIS 34 H 0.18 0.08 -0.46 -0.55 8.41 7.67 2kvtA4 HIS 34 HA 0.08 0.27 0.81 -0.75 4.63 5.04 2kvtA4 HIS 34 HB2 0.21 0.00 0.06 -0.04 3.26 3.49 2kvtA4 HIS 34 HB3 0.11 -0.02 -0.01 -0.04 3.20 3.23 2kvtA4 HIS 34 HD2 0.11 -0.05 -0.03 -0.04 6.97 6.96 2kvtA4 HIS 34 HE1 0.09 -0.11 -0.02 -0.04 7.75 7.68 2kvtA4 PRO 35 HA 0.13 0.08 0.38 -0.51 4.44 4.53 2kvtA4 PRO 35 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 2kvtA4 PRO 35 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 2kvtA4 PRO 35 HG2 0.04 -0.10 0.15 -0.04 2.03 2.07 2kvtA4 PRO 35 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2kvtA4 PRO 35 HD2 0.06 0.09 0.31 -0.04 3.68 4.10 2kvtA4 PRO 35 HD3 0.11 0.12 0.16 -0.04 3.65 3.99 2kvtA4 LYS 36 H 0.03 0.11 0.03 -0.55 8.42 8.03 2kvtA4 LYS 36 HA 0.00 0.16 0.63 -0.75 4.32 4.36 2kvtA4 LYS 36 HB2 0.00 -0.01 0.01 -0.04 1.87 1.82 2kvtA4 LYS 36 HB3 0.00 -0.06 0.00 -0.04 1.79 1.69 2kvtA4 LYS 36 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2kvtA4 LYS 36 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 2kvtA4 LYS 36 HD2 0.01 0.07 -0.06 -0.04 1.69 1.67 2kvtA4 LYS 36 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2kvtA4 LYS 36 HE2 0.00 0.01 0.06 -0.04 2.99 3.02 2kvtA4 LYS 36 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2kvtA4 PRO 37 HA 0.02 0.15 0.39 -0.51 4.44 4.48 2kvtA4 PRO 37 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.23 2kvtA4 PRO 37 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 2kvtA4 PRO 37 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 2kvtA4 PRO 37 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2kvtA4 PRO 37 HD2 -0.00 0.01 0.25 -0.04 3.68 3.90 2kvtA4 PRO 37 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 2kvtA4 ASP 38 H 0.01 0.05 -0.40 -0.55 8.40 7.51 2kvtA4 ASP 38 HA 0.02 0.18 0.65 -0.75 4.63 4.73 2kvtA4 ASP 38 HB2 -0.00 -0.02 0.00 -0.04 2.71 2.65 2kvtA4 ASP 38 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 2kvtA4 SER 39 H -0.02 0.66 -0.52 -0.55 8.46 8.03 2kvtA4 SER 39 HA -0.03 -0.07 0.30 -0.75 4.49 3.94 2kvtA4 SER 39 HB2 -0.00 -0.08 -0.06 -0.04 3.95 3.77 2kvtA4 SER 39 HB3 -0.06 0.12 0.11 -0.04 3.93 4.06 2kvtA4 LEU 40 H -0.06 0.17 0.32 -0.55 8.37 8.25 2kvtA4 LEU 40 HA -0.12 0.17 0.75 -0.75 4.35 4.40 2kvtA4 LEU 40 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 2kvtA4 LEU 40 HB3 -0.06 -0.03 0.16 -0.04 1.64 1.67 2kvtA4 LEU 40 HG -0.07 -0.01 -0.38 -0.04 1.64 1.14 2kvtA4 LEU 40 HD13 -0.08 0.05 -0.16 -0.04 0.93 0.69 2kvtA4 LEU 40 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 2kvtA4 ILE 41 H -0.13 0.76 0.34 -0.55 8.25 8.67 2kvtA4 ILE 41 HA -0.05 0.09 0.55 -0.75 4.18 4.02 2kvtA4 ILE 41 HB -0.09 -0.07 0.15 -0.04 1.89 1.84 2kvtA4 ILE 41 HG12 -0.24 0.14 -0.09 -0.04 1.49 1.26 2kvtA4 ILE 41 HG13 -0.31 -0.02 -0.10 -0.04 1.21 0.75 2kvtA4 ILE 41 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2kvtA4 ILE 41 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.62 2kvtA4 SER 42 H -0.09 0.22 0.22 -0.55 8.46 8.26 2kvtA4 SER 42 HA -0.10 0.10 0.53 -0.75 4.49 4.27 2kvtA4 SER 42 HB2 -0.13 -0.06 -0.12 -0.04 3.95 3.60 2kvtA4 SER 42 HB3 -0.33 0.03 -0.00 -0.04 3.93 3.60 2kvtA4 GLU 43 H -0.13 0.18 0.15 -0.55 8.60 8.25 2kvtA4 GLU 43 HA 0.02 0.25 1.02 -0.75 4.29 4.83 2kvtA4 GLU 43 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2kvtA4 GLU 43 HB3 0.20 0.00 -0.06 -0.04 1.99 2.09 2kvtA4 GLU 43 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.18 2kvtA4 GLU 43 HG3 -0.07 -0.03 -0.13 -0.04 2.34 2.06 2kvtA4 HIS 44 H 0.27 0.69 0.30 -0.55 8.41 9.12 2kvtA4 HIS 44 HA 0.18 0.20 0.82 -0.75 4.63 5.07 2kvtA4 HIS 44 HB2 0.06 0.03 -0.04 -0.04 3.26 3.27 2kvtA4 HIS 44 HB3 -0.01 -0.13 0.01 -0.04 3.20 3.04 2kvtA4 HIS 44 HD2 0.07 0.01 0.06 -0.04 6.97 7.06 2kvtA4 HIS 44 HE1 0.02 0.01 -0.12 -0.04 7.75 7.62 2kvtA4 PRO 45 HA -0.97 0.10 0.47 -0.51 4.44 3.53 2kvtA4 PRO 45 HB2 -0.24 -0.03 0.07 -0.04 2.28 2.04 2kvtA4 PRO 45 HB3 -0.55 0.06 0.08 -0.04 2.02 1.57 2kvtA4 PRO 45 HG2 -0.14 0.04 0.10 -0.04 2.03 1.99 2kvtA4 PRO 45 HG3 -0.42 0.07 0.07 -0.04 2.03 1.71 2kvtA4 PRO 45 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2kvtA4 PRO 45 HD3 0.11 0.22 0.22 -0.04 3.65 4.16 2kvtA4 THR 46 H -0.12 0.08 0.02 -0.55 8.28 7.70 2kvtA4 THR 46 HA -0.16 0.29 0.85 -0.75 4.39 4.62 2kvtA4 THR 46 HB -0.17 -0.05 0.14 -0.04 4.32 4.20 2kvtA4 THR 46 HG23 -0.11 0.04 -0.01 -0.04 1.22 1.10 2kvtA4 ALA 47 H -0.54 0.22 0.16 -0.55 8.40 7.69 2kvtA4 ALA 47 HA -0.99 0.15 0.39 -0.75 4.34 3.14 2kvtA4 ALA 47 HB3 -0.44 0.04 0.08 -0.04 1.41 1.05 2kvtA4 GLN 48 H -0.22 0.09 -0.09 -0.55 8.47 7.71 2kvtA4 GLN 48 HA -0.11 0.12 0.34 -0.75 4.36 3.96 2kvtA4 GLN 48 HB2 -0.10 0.04 0.09 -0.04 2.15 2.14 2kvtA4 GLN 48 HB3 -0.12 -0.04 0.05 -0.04 2.02 1.88 2kvtA4 GLN 48 HG2 -0.07 0.05 -0.02 -0.04 2.40 2.32 2kvtA4 GLN 48 HG3 -0.08 0.02 -0.17 -0.04 2.39 2.11 2kvtA4 GLN 48 HE21 -0.06 -0.10 0.08 -0.04 6.97 6.85 2kvtA4 GLN 48 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 2kvtA4 GLU 49 H -0.17 0.05 -0.27 -0.55 8.60 7.65 2kvtA4 GLU 49 HA -0.24 0.08 0.40 -0.75 4.29 3.79 2kvtA4 GLU 49 HB2 -0.19 0.10 0.04 -0.04 2.09 2.00 2kvtA4 GLU 49 HB3 -0.73 0.08 -0.01 -0.04 1.99 1.30 2kvtA4 GLU 49 HG2 -0.20 0.07 0.03 -0.04 2.34 2.20 2kvtA4 GLU 49 HG3 -0.16 -0.11 0.04 -0.04 2.34 2.07 2kvtA4 ALA 50 H -0.10 0.28 -0.36 -0.55 8.40 7.67 2kvtA4 ALA 50 HA 0.32 0.07 0.37 -0.75 4.34 4.34 2kvtA4 ALA 50 HB3 0.08 0.05 0.01 -0.04 1.41 1.51 2kvtA4 MET 51 H -0.06 0.52 -0.13 -0.55 8.47 8.25 2kvtA4 MET 51 HA 0.01 0.05 0.47 -0.75 4.52 4.30 2kvtA4 MET 51 HB2 -0.04 0.04 0.13 -0.04 2.15 2.23 2kvtA4 MET 51 HB3 -0.01 -0.01 0.02 -0.04 2.03 1.99 2kvtA4 MET 51 HG2 -0.00 -0.02 -0.02 -0.04 2.63 2.55 2kvtA4 MET 51 HG3 -0.07 0.24 -0.02 -0.04 2.56 2.67 2kvtA4 MET 51 HE3 0.00 0.01 -0.02 -0.04 2.10 2.06 2kvtA4 ASP 52 H -0.05 0.64 -0.05 -0.55 8.40 8.39 2kvtA4 ASP 52 HA -0.02 0.03 0.49 -0.75 4.63 4.38 2kvtA4 ASP 52 HB2 -0.10 0.07 0.15 -0.04 2.71 2.80 2kvtA4 ASP 52 HB3 -0.06 0.00 -0.02 -0.04 2.70 2.58 2kvtA4 ALA 53 H 0.00 0.44 -0.28 -0.55 8.40 8.02 2kvtA4 ALA 53 HA 0.06 0.05 0.46 -0.75 4.34 4.15 2kvtA4 ALA 53 HB3 0.19 0.04 0.04 -0.04 1.41 1.64 2kvtA4 LYS 54 H 0.05 0.49 -0.17 -0.55 8.42 8.24 2kvtA4 LYS 54 HA 0.07 0.04 0.38 -0.75 4.32 4.05 2kvtA4 LYS 54 HB2 0.04 0.03 0.08 -0.04 1.87 1.97 2kvtA4 LYS 54 HB3 0.04 0.09 0.20 -0.04 1.79 2.08 2kvtA4 LYS 54 HG2 0.08 0.01 -0.20 -0.04 1.46 1.31 2kvtA4 LYS 54 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.40 2kvtA4 LYS 54 HD2 0.05 -0.08 -0.07 -0.04 1.69 1.55 2kvtA4 LYS 54 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.64 2kvtA4 LYS 54 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 2kvtA4 LYS 54 HE3 0.09 0.34 0.05 -0.04 2.99 3.43 2kvtA4 LYS 55 H 0.04 0.70 -0.14 -0.55 8.42 8.46 2kvtA4 LYS 55 HA 0.05 0.00 0.42 -0.75 4.32 4.04 2kvtA4 LYS 55 HB2 0.01 0.15 0.21 -0.04 1.87 2.19 2kvtA4 LYS 55 HB3 0.01 -0.04 0.00 -0.04 1.79 1.73 2kvtA4 LYS 55 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2kvtA4 LYS 55 HG3 0.02 0.11 0.07 -0.04 1.46 1.62 2kvtA4 LYS 55 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.49 2kvtA4 LYS 55 HD3 -0.01 -0.04 -0.17 -0.04 1.68 1.42 2kvtA4 LYS 55 HE2 -0.00 0.06 0.00 -0.04 2.99 3.01 2kvtA4 LYS 55 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2kvtA4 ARG 56 H 0.03 0.55 -0.14 -0.55 8.46 8.36 2kvtA4 ARG 56 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 2kvtA4 ARG 56 HB2 0.04 0.09 0.12 -0.04 1.90 2.11 2kvtA4 ARG 56 HB3 0.01 -0.02 0.00 -0.04 1.80 1.76 2kvtA4 ARG 56 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.54 2kvtA4 ARG 56 HG3 -0.04 0.12 0.05 -0.04 1.67 1.76 2kvtA4 ARG 56 HD2 -0.16 -0.07 -0.03 -0.04 3.22 2.92 2kvtA4 ARG 56 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 2kvtA4 TYR 57 H 0.16 0.28 -0.61 -0.55 8.29 7.57 2kvtA4 TYR 57 HA 0.01 0.07 0.65 -0.75 4.56 4.54 2kvtA4 TYR 57 HB2 0.02 -0.04 0.02 -0.04 3.06 3.02 2kvtA4 TYR 57 HB3 0.02 0.08 0.13 -0.04 2.98 3.17 2kvtA4 TYR 57 HD2 0.03 -0.02 -0.21 -0.04 7.15 6.91 2kvtA4 TYR 57 HE2 0.05 -0.04 -0.16 -0.04 6.85 6.66 2kvtA4 GLU 58 H 0.14 0.54 0.09 -0.55 8.60 8.83 2kvtA4 GLU 58 HA -0.02 0.09 0.39 -0.75 4.29 3.99 2kvtA4 GLU 58 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 2kvtA4 GLU 58 HB3 0.07 -0.01 0.15 -0.04 1.99 2.15 2kvtA4 GLU 58 HG2 0.28 -0.04 -0.08 -0.04 2.34 2.46 2kvtA4 GLU 58 HG3 0.24 0.20 0.06 -0.04 2.34 2.80 2kvtA4 ASP 59 H 0.01 0.53 -0.16 -0.55 8.40 8.22 2kvtA4 ASP 59 HA -0.00 0.05 0.64 -0.75 4.63 4.56 2kvtA4 ASP 59 HB2 0.00 0.08 -0.05 -0.04 2.71 2.69 2kvtA4 ASP 59 HB3 0.00 -0.06 0.01 -0.04 2.70 2.62 2kvtA4 PRO 60 HA -0.03 0.05 0.36 -0.51 4.44 4.31 2kvtA4 PRO 60 HB2 -0.01 -0.02 0.22 -0.04 2.28 2.43 2kvtA4 PRO 60 HB3 -0.02 0.00 0.13 -0.04 2.02 2.09 2kvtA4 PRO 60 HG2 -0.01 0.00 0.10 -0.04 2.03 2.09 2kvtA4 PRO 60 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 2kvtA4 PRO 60 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 2kvtA4 PRO 60 HD3 -0.01 0.16 0.22 -0.04 3.65 3.99 2kvtA4 ASP 61 H -0.07 0.33 0.33 -0.55 8.40 8.45 2kvtA4 ASP 61 HA -0.03 0.11 0.44 -0.75 4.63 4.39 2kvtA4 ASP 61 HB2 -0.06 -0.06 0.18 -0.04 2.71 2.73 2kvtA4 ASP 61 HB3 -0.11 0.24 0.19 -0.04 2.70 2.98 2kvtA4 LYS 62 H -0.03 -0.04 -0.79 -0.55 8.42 7.01 2kvtA4 LYS 62 HA -0.02 0.15 0.48 -0.75 4.32 4.18 2kvtA4 LYS 62 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 2kvtA4 LYS 62 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.78 2kvtA4 LYS 62 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 2kvtA4 LYS 62 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.40 2kvtA4 LYS 62 HD2 -0.04 -0.14 -0.06 -0.04 1.69 1.41 2kvtA4 LYS 62 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 2kvtA4 LYS 62 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.95 2kvtA4 LYS 62 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2kvtA4 GLU 63 H -0.00 0.31 -0.27 -0.55 8.60 8.09 2kvtA4 GLU 63 HA -0.01 -0.02 0.44 -0.75 4.29 3.94 2kvtA4 GLU 63 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2kvtA4 GLU 63 HB3 0.03 0.11 -0.01 -0.04 1.99 2.08 2kvtA4 GLU 63 HG2 0.05 -0.37 -0.03 -0.04 2.34 1.95 2kvtA4 GLU 63 HG3 -0.07 -0.02 0.10 -0.04 2.34 2.31 2kvtA4 LEU 64 H 0.01 0.07 0.19 -0.55 8.37 8.09 2kvtA4 LEU 64 HA 0.04 0.20 0.57 -0.75 4.35 4.41 2kvtA4 LEU 64 HB2 0.08 -0.03 0.18 -0.04 1.64 1.82 2kvtA4 LEU 64 HB3 0.10 -0.04 0.09 -0.04 1.64 1.75 2kvtA4 LEU 64 HG 0.04 -0.01 0.07 -0.04 1.64 1.70 2kvtA4 LEU 64 HD13 0.02 0.03 0.02 -0.04 0.93 0.96 2kvtA4 LEU 64 HD23 0.00 0.00 0.10 -0.04 0.89 0.95 2kvtA4 GLU 65 H 0.10 0.04 -0.04 -0.55 8.60 8.15 2kvtA4 GLU 65 HA 0.21 0.09 0.25 -0.75 4.29 4.09 2kvtA4 GLU 65 HB2 0.12 0.02 -0.23 -0.04 2.09 1.96 2kvtA4 GLU 65 HB3 0.12 0.27 -0.01 -0.04 1.99 2.32 2kvtA4 GLU 65 HG2 0.17 -0.06 0.00 -0.04 2.34 2.41 2kvtA4 GLU 65 HG3 0.25 -0.02 0.06 -0.04 2.34 2.60 2kvtA4 HIS 66 H 0.20 0.03 -1.05 -0.55 8.41 7.05 2kvtA4 HIS 66 HA 0.09 0.10 0.59 -0.75 4.63 4.65 2kvtA4 HIS 66 HB2 0.06 0.12 0.03 -0.04 3.26 3.43 2kvtA4 HIS 66 HB3 0.07 -0.05 0.05 -0.04 3.20 3.23 2kvtA4 HIS 66 HD2 0.05 0.03 0.01 -0.04 6.97 7.03 2kvtA4 HIS 66 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 2kvtA4 HIS 67 H -0.26 0.18 0.06 -0.55 8.41 7.84 2kvtA4 HIS 67 HA -0.16 0.01 0.35 -0.75 4.63 4.08 2kvtA4 HIS 67 HB2 -0.24 -0.03 -0.13 -0.04 3.26 2.82 2kvtA4 HIS 67 HB3 -0.02 0.18 0.25 -0.04 3.20 3.56 2kvtA4 HIS 67 HD2 -0.06 -0.01 0.03 -0.04 6.97 6.88 2kvtA4 HIS 67 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 2kvtA4 HIS 68 H 0.18 0.61 -0.62 -0.55 8.41 8.03 2kvtA4 HIS 68 HA -0.15 0.04 0.48 -0.75 4.63 4.24 2kvtA4 HIS 68 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 2kvtA4 HIS 68 HB3 0.02 -0.10 0.00 -0.04 3.20 3.08 2kvtA4 HIS 68 HD2 -0.08 -0.02 -0.02 -0.04 6.97 6.80 2kvtA4 HIS 68 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.63 2kvtA4 HIS 69 H -0.38 0.25 0.24 -0.55 8.41 7.98 2kvtA4 HIS 69 HA -0.26 0.08 0.38 -0.75 4.63 4.08 2kvtA4 HIS 69 HB2 -0.25 -0.04 0.04 -0.04 3.26 2.98 2kvtA4 HIS 69 HB3 -0.22 0.07 0.08 -0.04 3.20 3.08 2kvtA4 HIS 69 HD2 -0.18 -0.18 -0.24 -0.04 6.97 6.33 2kvtA4 HIS 69 HE1 -0.14 -0.01 0.03 -0.04 7.75 7.58 2kvtA4 HIS 70 H -0.56 0.17 0.16 -0.55 8.41 7.64 2kvtA4 HIS 70 HA -0.14 0.17 0.64 -0.75 4.63 4.55 2kvtA4 HIS 70 HB2 0.02 -0.01 0.07 -0.04 3.26 3.30 2kvtA4 HIS 70 HB3 -0.01 0.06 0.06 -0.04 3.20 3.27 2kvtA4 HIS 70 HD2 0.05 -0.02 -0.19 -0.04 6.97 6.77 2kvtA4 HIS 70 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 2kvtA4 HIS 71 H -0.13 0.06 -0.20 -0.55 8.41 7.60 2kvtA4 HIS 71 HA 0.04 0.24 0.47 -0.75 4.63 4.62 2kvtA4 HIS 71 HB2 0.09 0.08 -0.17 -0.04 3.26 3.22 2kvtA4 HIS 71 HB3 -0.05 -0.02 -0.01 -0.04 3.20 3.08 2kvtA4 HIS 71 HD2 -0.05 -0.01 0.00 -0.04 6.97 6.87 2kvtA4 HIS 71 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69