============================================================================= 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 -12.738 -15.009 -1.634 -99.200 -91.000 TYR 12 0.840 -2.297 -6.746 3.425 -99.200 -91.000 TRP 27 1.040 7.644 6.457 -0.944 -99.200 -91.000 TRP6 27 1.020 6.246 7.612 -2.451 -99.200 -91.000 TYR 28 0.840 1.717 5.577 4.465 -99.200 -91.000 HIS 34 0.900 -8.598 -14.427 -0.598 -99.200 -91.000 HIS 44 0.900 -1.951 4.904 -3.792 -99.200 -91.000 TYR 57 0.840 -7.787 -4.947 -4.509 -99.200 -91.000 HIS 66 0.900 -8.763 -16.805 -12.093 -99.200 -91.000 HIS 67 0.900 -9.500 -15.780 -17.904 -99.200 -91.000 HIS 68 0.900 -3.448 -10.963 -15.536 -99.200 -91.000 HIS 69 0.900 -1.598 -16.282 -21.329 -99.200 -91.000 HIS 70 0.900 3.077 -11.974 -15.638 -99.200 -91.000 HIS 71 0.900 5.854 -19.888 -17.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA17 MET 1 HA -0.01 -0.03 0.19 -0.75 4.52 3.91 2kvtA17 MET 1 HB2 -0.01 -0.07 -0.02 -0.04 2.15 2.01 2kvtA17 MET 1 HB3 -0.01 0.10 -0.01 -0.04 2.03 2.07 2kvtA17 MET 1 HG2 -0.01 0.00 0.04 -0.04 2.63 2.61 2kvtA17 MET 1 HG3 -0.01 -0.05 0.03 -0.04 2.56 2.49 2kvtA17 MET 1 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2kvtA17 PRO 2 HA -0.01 0.06 0.62 -0.51 4.44 4.59 2kvtA17 PRO 2 HB2 -0.01 0.12 -0.04 -0.04 2.28 2.30 2kvtA17 PRO 2 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 2kvtA17 PRO 2 HG2 -0.02 0.07 -0.10 -0.04 2.03 1.93 2kvtA17 PRO 2 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 2kvtA17 PRO 2 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 2kvtA17 PRO 2 HD3 -0.02 0.10 0.10 -0.04 3.65 3.79 2kvtA17 THR 3 H -0.01 0.06 0.11 -0.55 8.28 7.89 2kvtA17 THR 3 HA -0.01 0.04 0.45 -0.75 4.39 4.12 2kvtA17 THR 3 HB -0.00 -0.01 0.01 -0.04 4.32 4.28 2kvtA17 THR 3 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 2kvtA17 LYS 4 H -0.01 0.06 0.13 -0.55 8.42 8.06 2kvtA17 LYS 4 HA -0.00 0.00 0.39 -0.75 4.32 3.95 2kvtA17 LYS 4 HB2 -0.00 0.18 0.06 -0.04 1.87 2.06 2kvtA17 LYS 4 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2kvtA17 LYS 4 HG2 -0.00 -0.11 -0.18 -0.04 1.46 1.14 2kvtA17 LYS 4 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.34 2kvtA17 LYS 4 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2kvtA17 LYS 4 HD3 0.00 0.02 0.06 -0.04 1.68 1.73 2kvtA17 LYS 4 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2kvtA17 LYS 4 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2kvtA17 PRO 5 HA -0.03 0.10 0.39 -0.51 4.44 4.38 2kvtA17 PRO 5 HB2 -0.03 0.14 0.02 -0.04 2.28 2.37 2kvtA17 PRO 5 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 2kvtA17 PRO 5 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2kvtA17 PRO 5 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.02 2kvtA17 PRO 5 HD2 -0.01 0.01 0.19 -0.04 3.68 3.84 2kvtA17 PRO 5 HD3 -0.01 0.10 0.15 -0.04 3.65 3.84 2kvtA17 PRO 6 HA -0.07 0.02 0.45 -0.51 4.44 4.34 2kvtA17 PRO 6 HB2 -0.26 0.13 -0.04 -0.04 2.28 2.06 2kvtA17 PRO 6 HB3 -0.24 -0.03 0.11 -0.04 2.02 1.82 2kvtA17 PRO 6 HG2 -0.13 0.03 0.06 -0.04 2.03 1.95 2kvtA17 PRO 6 HG3 -0.10 0.03 0.07 -0.04 2.03 1.99 2kvtA17 PRO 6 HD2 -0.08 0.09 0.16 -0.04 3.68 3.80 2kvtA17 PRO 6 HD3 -0.06 0.13 0.20 -0.04 3.65 3.88 2kvtA17 TYR 7 H -0.07 0.02 0.13 -0.55 8.29 7.82 2kvtA17 TYR 7 HA -0.05 0.09 0.45 -0.75 4.56 4.30 2kvtA17 TYR 7 HB2 -0.09 0.06 0.07 -0.04 3.06 3.06 2kvtA17 TYR 7 HB3 -0.07 -0.05 0.12 -0.04 2.98 2.93 2kvtA17 TYR 7 HD2 -0.16 0.18 -0.11 -0.04 7.15 7.02 2kvtA17 TYR 7 HE2 -0.35 -0.03 -0.04 -0.04 6.85 6.39 2kvtA17 PRO 8 HA -0.04 0.09 0.45 -0.51 4.44 4.42 2kvtA17 PRO 8 HB2 0.03 0.11 0.00 -0.04 2.28 2.39 2kvtA17 PRO 8 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2kvtA17 PRO 8 HG2 0.07 -0.01 0.03 -0.04 2.03 2.08 2kvtA17 PRO 8 HG3 0.04 -0.00 0.07 -0.04 2.03 2.09 2kvtA17 PRO 8 HD2 0.12 0.01 0.21 -0.04 3.68 3.98 2kvtA17 PRO 8 HD3 0.04 0.17 0.18 -0.04 3.65 4.00 2kvtA17 ARG 9 H -0.02 0.17 0.17 -0.55 8.46 8.23 2kvtA17 ARG 9 HA 0.10 0.04 0.55 -0.75 4.34 4.26 2kvtA17 ARG 9 HB2 -0.09 -0.00 0.09 -0.04 1.90 1.85 2kvtA17 ARG 9 HB3 -0.04 0.10 0.18 -0.04 1.80 2.01 2kvtA17 ARG 9 HG2 -0.35 0.31 0.03 -0.04 1.67 1.62 2kvtA17 ARG 9 HG3 0.14 -0.08 -0.25 -0.04 1.67 1.43 2kvtA17 ARG 9 HD2 0.20 0.07 0.04 -0.04 3.22 3.49 2kvtA17 ARG 9 HD3 0.18 -0.20 0.14 -0.04 3.22 3.30 2kvtA17 GLU 10 H 0.23 0.16 0.22 -0.55 8.60 8.66 2kvtA17 GLU 10 HA 0.15 0.18 0.91 -0.75 4.29 4.78 2kvtA17 GLU 10 HB2 0.15 -0.01 0.06 -0.04 2.09 2.25 2kvtA17 GLU 10 HB3 0.14 0.09 -0.10 -0.04 1.99 2.08 2kvtA17 GLU 10 HG2 0.31 0.02 0.14 -0.04 2.34 2.76 2kvtA17 GLU 10 HG3 0.25 -0.17 -0.07 -0.04 2.34 2.31 2kvtA17 ALA 11 H 0.16 0.23 0.21 -0.55 8.40 8.45 2kvtA17 ALA 11 HA 0.07 0.17 0.84 -0.75 4.34 4.66 2kvtA17 ALA 11 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2kvtA17 TYR 12 H -0.31 0.86 0.40 -0.55 8.29 8.70 2kvtA17 TYR 12 HA -0.00 0.09 0.76 -0.75 4.56 4.66 2kvtA17 TYR 12 HB2 0.01 -0.01 0.07 -0.04 3.06 3.08 2kvtA17 TYR 12 HB3 0.01 0.05 -0.17 -0.04 2.98 2.83 2kvtA17 TYR 12 HD2 0.01 0.00 -0.30 -0.04 7.15 6.82 2kvtA17 TYR 12 HE2 -0.01 -0.06 -0.26 -0.04 6.85 6.48 2kvtA17 ILE 13 H 0.14 0.13 0.17 -0.55 8.25 8.14 2kvtA17 ILE 13 HA -0.03 0.32 0.86 -0.75 4.18 4.58 2kvtA17 ILE 13 HB 0.10 -0.03 0.08 -0.04 1.89 2.00 2kvtA17 ILE 13 HG12 -0.03 0.06 -0.20 -0.04 1.49 1.28 2kvtA17 ILE 13 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.03 2kvtA17 ILE 13 HG23 0.22 -0.02 -0.23 -0.04 0.93 0.86 2kvtA17 ILE 13 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 2kvtA17 VAL 14 H 0.03 0.68 0.32 -0.55 8.24 8.72 2kvtA17 VAL 14 HA 0.10 0.14 0.93 -0.75 4.13 4.54 2kvtA17 VAL 14 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 2kvtA17 VAL 14 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 2kvtA17 VAL 14 HG23 0.14 0.02 -0.21 -0.04 0.95 0.86 2kvtA17 THR 15 H 0.03 0.17 0.11 -0.55 8.28 8.04 2kvtA17 THR 15 HA -0.14 0.17 0.69 -0.75 4.39 4.36 2kvtA17 THR 15 HB -0.13 0.04 -0.02 -0.04 4.32 4.16 2kvtA17 THR 15 HG23 -0.08 -0.00 -0.07 -0.04 1.22 1.03 2kvtA17 ILE 16 H -0.03 0.73 0.41 -0.55 8.25 8.82 2kvtA17 ILE 16 HA 0.01 0.18 0.90 -0.75 4.18 4.51 2kvtA17 ILE 16 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 2kvtA17 ILE 16 HG12 0.11 0.20 0.04 -0.04 1.49 1.80 2kvtA17 ILE 16 HG13 0.14 -0.09 -0.28 -0.04 1.21 0.94 2kvtA17 ILE 16 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2kvtA17 ILE 16 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 2kvtA17 GLU 17 H 0.03 0.18 0.14 -0.55 8.60 8.40 2kvtA17 GLU 17 HA 0.06 0.22 0.87 -0.75 4.29 4.69 2kvtA17 GLU 17 HB2 0.03 0.02 -0.09 -0.04 2.09 2.00 2kvtA17 GLU 17 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 2kvtA17 GLU 17 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2kvtA17 GLU 17 HG3 0.02 0.02 0.13 -0.04 2.34 2.46 2kvtA17 LYS 18 H 0.18 0.57 0.31 -0.55 8.42 8.93 2kvtA17 LYS 18 HA 0.03 0.22 0.85 -0.75 4.32 4.67 2kvtA17 LYS 18 HB2 0.26 0.04 0.06 -0.04 1.87 2.19 2kvtA17 LYS 18 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2kvtA17 LYS 18 HG2 -0.08 0.07 -0.03 -0.04 1.46 1.38 2kvtA17 LYS 18 HG3 0.01 -0.04 -0.27 -0.04 1.46 1.12 2kvtA17 LYS 18 HD2 -1.14 -0.00 -0.08 -0.04 1.69 0.43 2kvtA17 LYS 18 HD3 -0.37 -0.00 -0.02 -0.04 1.68 1.25 2kvtA17 LYS 18 HE2 -0.22 0.02 -0.06 -0.04 2.99 2.69 2kvtA17 LYS 18 HE3 -0.33 -0.03 -0.10 -0.04 2.99 2.49 2kvtA17 GLY 19 H 0.02 0.14 0.14 -0.55 8.43 8.19 2kvtA17 GLY 19 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 2kvtA17 GLY 19 HA3 0.06 0.20 0.85 -0.51 4.01 4.60 2kvtA17 LYS 20 H 0.03 0.31 0.13 -0.55 8.42 8.33 2kvtA17 LYS 20 HA 0.01 0.16 0.61 -0.75 4.32 4.35 2kvtA17 LYS 20 HB2 0.02 0.01 0.05 -0.04 1.87 1.90 2kvtA17 LYS 20 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 2kvtA17 LYS 20 HG2 0.01 0.02 -0.04 -0.04 1.46 1.42 2kvtA17 LYS 20 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.36 2kvtA17 LYS 20 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 2kvtA17 LYS 20 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2kvtA17 LYS 20 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2kvtA17 LYS 20 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2kvtA17 PRO 21 HA 0.01 0.02 0.34 -0.51 4.44 4.30 2kvtA17 PRO 21 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2kvtA17 PRO 21 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2kvtA17 PRO 21 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2kvtA17 PRO 21 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2kvtA17 PRO 21 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2kvtA17 PRO 21 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2kvtA17 GLY 22 H 0.01 0.13 0.08 -0.55 8.43 8.10 2kvtA17 GLY 22 HA2 0.00 -0.00 0.40 -0.51 4.01 3.91 2kvtA17 GLY 22 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 2kvtA17 GLN 23 H 0.01 0.29 -0.73 -0.55 8.47 7.49 2kvtA17 GLN 23 HA 0.01 0.16 0.82 -0.75 4.36 4.60 2kvtA17 GLN 23 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2kvtA17 GLN 23 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 2kvtA17 GLN 23 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.25 2kvtA17 GLN 23 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 2kvtA17 GLN 23 HE21 0.00 -0.06 -0.49 -0.04 6.97 6.39 2kvtA17 GLN 23 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2kvtA17 THR 24 H 0.01 0.18 -0.28 -0.55 8.28 7.64 2kvtA17 THR 24 HA 0.04 0.22 0.59 -0.75 4.39 4.48 2kvtA17 THR 24 HB 0.04 -0.06 -0.01 -0.04 4.32 4.24 2kvtA17 THR 24 HG23 0.02 -0.03 -0.26 -0.04 1.22 0.91 2kvtA17 VAL 25 H 0.09 0.64 0.33 -0.55 8.24 8.75 2kvtA17 VAL 25 HA -0.01 0.14 0.87 -0.75 4.13 4.37 2kvtA17 VAL 25 HB 0.30 -0.07 0.07 -0.04 2.12 2.38 2kvtA17 VAL 25 HG13 -0.17 0.01 -0.13 -0.04 0.97 0.64 2kvtA17 VAL 25 HG23 0.09 0.02 -0.14 -0.04 0.95 0.87 2kvtA17 THR 26 H -0.11 0.15 0.11 -0.55 8.28 7.88 2kvtA17 THR 26 HA -0.06 0.34 0.67 -0.75 4.39 4.58 2kvtA17 THR 26 HB -0.20 -0.03 0.18 -0.04 4.32 4.22 2kvtA17 THR 26 HG23 -0.44 -0.00 -0.16 -0.04 1.22 0.58 2kvtA17 TRP 27 H 0.12 0.54 0.33 -0.55 7.97 8.41 2kvtA17 TRP 27 HA -0.04 0.24 0.90 -0.75 4.62 4.96 2kvtA17 TRP 27 HB2 -0.04 -0.02 -0.01 -0.04 3.23 3.12 2kvtA17 TRP 27 HB3 0.01 -0.03 -0.13 -0.04 3.23 3.04 2kvtA17 TRP 27 HD1 -0.02 0.15 -0.15 -0.04 7.22 7.15 2kvtA17 TRP 27 HE1 -0.00 -0.03 -0.12 -0.04 10.20 10.01 2kvtA17 TRP 27 HE3 0.08 -0.02 -0.51 -0.04 7.59 7.09 2kvtA17 TRP 27 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.33 2kvtA17 TRP 27 HZ3 0.02 0.03 -0.18 -0.04 7.13 6.96 2kvtA17 TRP 27 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.10 2kvtA17 TYR 28 H 0.40 0.59 0.17 -0.55 8.29 8.90 2kvtA17 TYR 28 HA 0.08 0.21 0.75 -0.75 4.56 4.85 2kvtA17 TYR 28 HB2 0.08 0.03 0.04 -0.04 3.06 3.17 2kvtA17 TYR 28 HB3 0.02 -0.03 -0.10 -0.04 2.98 2.82 2kvtA17 TYR 28 HD2 -0.01 0.16 -0.21 -0.04 7.15 7.04 2kvtA17 TYR 28 HE2 -0.07 0.17 0.02 -0.04 6.85 6.94 2kvtA17 GLN 29 H 0.09 0.82 0.38 -0.55 8.47 9.21 2kvtA17 GLN 29 HA 0.07 0.19 0.82 -0.75 4.36 4.69 2kvtA17 GLN 29 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 2kvtA17 GLN 29 HB3 -0.03 0.04 -0.10 -0.04 2.02 1.89 2kvtA17 GLN 29 HG2 0.04 -0.04 -0.15 -0.04 2.40 2.21 2kvtA17 GLN 29 HG3 0.06 0.04 -0.07 -0.04 2.39 2.38 2kvtA17 GLN 29 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 2kvtA17 GLN 29 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 2kvtA17 LEU 30 H -0.06 0.56 0.34 -0.55 8.37 8.66 2kvtA17 LEU 30 HA -0.20 0.16 0.86 -0.75 4.35 4.43 2kvtA17 LEU 30 HB2 -0.27 -0.02 0.12 -0.04 1.64 1.43 2kvtA17 LEU 30 HB3 -0.20 -0.10 0.27 -0.04 1.64 1.57 2kvtA17 LEU 30 HG -0.38 0.06 -0.22 -0.04 1.64 1.07 2kvtA17 LEU 30 HD13 -0.21 0.03 -0.04 -0.04 0.93 0.67 2kvtA17 LEU 30 HD23 -0.20 0.00 -0.15 -0.04 0.89 0.49 2kvtA17 ARG 31 H -0.46 0.66 0.41 -0.55 8.46 8.53 2kvtA17 ARG 31 HA -0.30 0.50 0.96 -0.75 4.34 4.74 2kvtA17 ARG 31 HB2 -0.97 -0.08 -0.06 -0.04 1.90 0.75 2kvtA17 ARG 31 HB3 -0.31 0.27 0.06 -0.04 1.80 1.77 2kvtA17 ARG 31 HG2 -0.15 0.06 -0.49 -0.04 1.67 1.05 2kvtA17 ARG 31 HG3 -0.20 -0.09 -0.49 -0.04 1.67 0.85 2kvtA17 ARG 31 HD2 -0.02 -0.04 -0.17 -0.04 3.22 2.95 2kvtA17 ARG 31 HD3 -0.03 0.02 -0.15 -0.04 3.22 3.02 2kvtA17 ALA 32 H -0.18 0.34 0.20 -0.55 8.40 8.21 2kvtA17 ALA 32 HA 0.04 -0.00 0.83 -0.75 4.34 4.45 2kvtA17 ALA 32 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 2kvtA17 ASP 33 H 0.29 0.15 0.02 -0.55 8.40 8.32 2kvtA17 ASP 33 HA 0.09 -0.02 0.33 -0.75 4.63 4.27 2kvtA17 ASP 33 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 2kvtA17 ASP 33 HB3 0.10 0.01 0.03 -0.04 2.70 2.81 2kvtA17 HIS 34 H 0.26 0.10 -0.19 -0.55 8.41 8.04 2kvtA17 HIS 34 HA 0.10 0.22 0.69 -0.75 4.63 4.89 2kvtA17 HIS 34 HB2 0.23 -0.01 0.08 -0.04 3.26 3.52 2kvtA17 HIS 34 HB3 0.23 0.04 -0.02 -0.04 3.20 3.40 2kvtA17 HIS 34 HD2 0.06 -0.06 -0.05 -0.04 6.97 6.87 2kvtA17 HIS 34 HE1 -0.34 -0.02 -0.03 -0.04 7.75 7.31 2kvtA17 PRO 35 HA 0.20 0.04 0.35 -0.51 4.44 4.52 2kvtA17 PRO 35 HB2 0.10 0.01 -0.04 -0.04 2.28 2.31 2kvtA17 PRO 35 HB3 0.16 0.03 0.06 -0.04 2.02 2.22 2kvtA17 PRO 35 HG2 0.08 -0.01 0.05 -0.04 2.03 2.11 2kvtA17 PRO 35 HG3 0.12 0.05 0.04 -0.04 2.03 2.19 2kvtA17 PRO 35 HD2 0.14 0.11 0.15 -0.04 3.68 4.04 2kvtA17 PRO 35 HD3 0.17 0.12 0.23 -0.04 3.65 4.13 2kvtA17 LYS 36 H 0.06 0.21 -0.11 -0.55 8.42 8.03 2kvtA17 LYS 36 HA -0.01 0.25 0.95 -0.75 4.32 4.76 2kvtA17 LYS 36 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.79 2kvtA17 LYS 36 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.66 2kvtA17 LYS 36 HG2 0.03 -0.07 -0.33 -0.04 1.46 1.05 2kvtA17 LYS 36 HG3 0.01 -0.03 -0.08 -0.04 1.46 1.31 2kvtA17 LYS 36 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 2kvtA17 LYS 36 HD3 0.01 0.41 0.07 -0.04 1.68 2.12 2kvtA17 LYS 36 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2kvtA17 LYS 36 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.88 2kvtA17 PRO 37 HA 0.12 0.04 0.16 -0.51 4.44 4.25 2kvtA17 PRO 37 HB2 0.04 -0.06 0.07 -0.04 2.28 2.29 2kvtA17 PRO 37 HB3 0.06 0.00 0.02 -0.04 2.02 2.07 2kvtA17 PRO 37 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 2kvtA17 PRO 37 HG3 -0.03 0.05 0.12 -0.04 2.03 2.13 2kvtA17 PRO 37 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 2kvtA17 PRO 37 HD3 -0.04 0.35 0.28 -0.04 3.65 4.19 2kvtA17 ASP 38 H 0.02 0.10 -0.21 -0.55 8.40 7.77 2kvtA17 ASP 38 HA 0.02 0.10 0.32 -0.75 4.63 4.31 2kvtA17 ASP 38 HB2 0.00 0.01 0.02 -0.04 2.71 2.70 2kvtA17 ASP 38 HB3 0.00 -0.01 0.13 -0.04 2.70 2.78 2kvtA17 SER 39 H -0.01 0.53 -0.85 -0.55 8.46 7.59 2kvtA17 SER 39 HA -0.03 -0.02 0.41 -0.75 4.49 4.09 2kvtA17 SER 39 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2kvtA17 SER 39 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 2kvtA17 LEU 40 H -0.05 0.28 0.28 -0.55 8.37 8.33 2kvtA17 LEU 40 HA -0.09 0.09 0.51 -0.75 4.35 4.11 2kvtA17 LEU 40 HB2 -0.04 0.02 0.04 -0.04 1.64 1.61 2kvtA17 LEU 40 HB3 -0.04 -0.01 0.17 -0.04 1.64 1.72 2kvtA17 LEU 40 HG -0.03 0.03 -0.36 -0.04 1.64 1.24 2kvtA17 LEU 40 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2kvtA17 LEU 40 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2kvtA17 ILE 41 H -0.12 0.76 0.41 -0.55 8.25 8.75 2kvtA17 ILE 41 HA -0.04 0.07 0.62 -0.75 4.18 4.08 2kvtA17 ILE 41 HB -0.14 -0.06 0.22 -0.04 1.89 1.87 2kvtA17 ILE 41 HG12 -0.26 0.25 0.05 -0.04 1.49 1.49 2kvtA17 ILE 41 HG13 -0.48 -0.05 -0.08 -0.04 1.21 0.56 2kvtA17 ILE 41 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2kvtA17 ILE 41 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 2kvtA17 SER 42 H -0.03 0.19 0.19 -0.55 8.46 8.26 2kvtA17 SER 42 HA 0.04 0.06 0.40 -0.75 4.49 4.24 2kvtA17 SER 42 HB2 0.10 0.23 -0.00 -0.04 3.95 4.23 2kvtA17 SER 42 HB3 0.28 -0.07 -0.16 -0.04 3.93 3.94 2kvtA17 GLU 43 H 0.06 0.16 0.10 -0.55 8.60 8.37 2kvtA17 GLU 43 HA 0.23 0.24 0.79 -0.75 4.29 4.79 2kvtA17 GLU 43 HB2 -0.11 -0.00 0.06 -0.04 2.09 2.00 2kvtA17 GLU 43 HB3 0.23 -0.01 -0.13 -0.04 1.99 2.03 2kvtA17 GLU 43 HG2 -0.08 0.01 -0.10 -0.04 2.34 2.12 2kvtA17 GLU 43 HG3 0.03 -0.00 -0.16 -0.04 2.34 2.16 2kvtA17 HIS 44 H 0.44 0.80 0.31 -0.55 8.41 9.42 2kvtA17 HIS 44 HA 0.29 0.22 0.88 -0.75 4.63 5.27 2kvtA17 HIS 44 HB2 0.11 0.01 0.01 -0.04 3.26 3.35 2kvtA17 HIS 44 HB3 0.07 -0.12 -0.12 -0.04 3.20 2.99 2kvtA17 HIS 44 HD2 0.09 -0.14 -1.01 -0.04 6.97 5.86 2kvtA17 HIS 44 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2kvtA17 PRO 45 HA -0.70 0.12 0.34 -0.51 4.44 3.69 2kvtA17 PRO 45 HB2 -0.18 0.02 0.00 -0.04 2.28 2.09 2kvtA17 PRO 45 HB3 -0.31 0.06 0.10 -0.04 2.02 1.83 2kvtA17 PRO 45 HG2 -0.01 -0.09 0.13 -0.04 2.03 2.02 2kvtA17 PRO 45 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2kvtA17 PRO 45 HD2 0.10 0.09 0.20 -0.04 3.68 4.02 2kvtA17 PRO 45 HD3 0.23 0.22 0.20 -0.04 3.65 4.25 2kvtA17 THR 46 H -0.01 0.11 -0.02 -0.55 8.28 7.81 2kvtA17 THR 46 HA -0.19 0.31 0.95 -0.75 4.39 4.71 2kvtA17 THR 46 HB -0.14 -0.02 0.13 -0.04 4.32 4.24 2kvtA17 THR 46 HG23 -0.07 0.05 -0.09 -0.04 1.22 1.08 2kvtA17 ALA 47 H -0.73 0.25 0.14 -0.55 8.40 7.52 2kvtA17 ALA 47 HA -0.72 0.13 0.39 -0.75 4.34 3.38 2kvtA17 ALA 47 HB3 -0.34 0.04 0.09 -0.04 1.41 1.16 2kvtA17 GLN 48 H -0.19 0.11 -0.12 -0.55 8.47 7.73 2kvtA17 GLN 48 HA -0.07 0.12 0.44 -0.75 4.36 4.10 2kvtA17 GLN 48 HB2 -0.07 0.04 0.09 -0.04 2.15 2.17 2kvtA17 GLN 48 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 2kvtA17 GLN 48 HG2 -0.03 -0.00 0.01 -0.04 2.40 2.34 2kvtA17 GLN 48 HG3 -0.03 0.05 -0.00 -0.04 2.39 2.37 2kvtA17 GLN 48 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 2kvtA17 GLN 48 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2kvtA17 GLU 49 H -0.08 0.02 -0.32 -0.55 8.60 7.68 2kvtA17 GLU 49 HA 0.05 0.09 0.38 -0.75 4.29 4.05 2kvtA17 GLU 49 HB2 -0.00 -0.12 0.13 -0.04 2.09 2.06 2kvtA17 GLU 49 HB3 0.13 0.05 -0.01 -0.04 1.99 2.12 2kvtA17 GLU 49 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 2kvtA17 GLU 49 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 2kvtA17 ALA 50 H -0.07 0.36 -0.36 -0.55 8.40 7.78 2kvtA17 ALA 50 HA -0.44 0.10 0.57 -0.75 4.34 3.82 2kvtA17 ALA 50 HB3 -0.11 0.04 0.02 -0.04 1.41 1.32 2kvtA17 MET 51 H -0.08 0.61 -0.00 -0.55 8.47 8.44 2kvtA17 MET 51 HA -0.04 0.01 0.42 -0.75 4.52 4.16 2kvtA17 MET 51 HB2 -0.04 0.08 0.20 -0.04 2.15 2.35 2kvtA17 MET 51 HB3 -0.02 -0.02 0.02 -0.04 2.03 1.97 2kvtA17 MET 51 HG2 -0.07 0.17 0.05 -0.04 2.63 2.74 2kvtA17 MET 51 HG3 -0.04 -0.05 -0.03 -0.04 2.56 2.40 2kvtA17 MET 51 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2kvtA17 ASP 52 H -0.01 0.45 -0.34 -0.55 8.40 7.96 2kvtA17 ASP 52 HA 0.01 0.02 0.38 -0.75 4.63 4.28 2kvtA17 ASP 52 HB2 0.03 0.02 0.10 -0.04 2.71 2.81 2kvtA17 ASP 52 HB3 0.07 0.17 0.07 -0.04 2.70 2.97 2kvtA17 ALA 53 H -0.00 0.28 -0.31 -0.55 8.40 7.82 2kvtA17 ALA 53 HA 0.06 0.07 0.56 -0.75 4.34 4.27 2kvtA17 ALA 53 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2kvtA17 LYS 54 H -0.06 0.50 -0.08 -0.55 8.42 8.24 2kvtA17 LYS 54 HA -0.01 0.04 0.30 -0.75 4.32 3.89 2kvtA17 LYS 54 HB2 -0.07 -0.01 -0.03 -0.04 1.87 1.72 2kvtA17 LYS 54 HB3 -0.02 -0.00 0.20 -0.04 1.79 1.92 2kvtA17 LYS 54 HG2 0.03 0.02 -0.25 -0.04 1.46 1.22 2kvtA17 LYS 54 HG3 0.03 -0.02 -0.12 -0.04 1.46 1.31 2kvtA17 LYS 54 HD2 0.01 -0.04 -0.24 -0.04 1.69 1.37 2kvtA17 LYS 54 HD3 -0.00 -0.07 -0.07 -0.04 1.68 1.49 2kvtA17 LYS 54 HE2 0.04 -0.07 0.02 -0.04 2.99 2.95 2kvtA17 LYS 54 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 2kvtA17 LYS 55 H 0.02 0.68 -0.12 -0.55 8.42 8.45 2kvtA17 LYS 55 HA 0.04 0.03 0.37 -0.75 4.32 4.00 2kvtA17 LYS 55 HB2 0.02 0.10 0.13 -0.04 1.87 2.08 2kvtA17 LYS 55 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 2kvtA17 LYS 55 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2kvtA17 LYS 55 HG3 0.01 0.13 0.05 -0.04 1.46 1.61 2kvtA17 LYS 55 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2kvtA17 LYS 55 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2kvtA17 LYS 55 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2kvtA17 LYS 55 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2kvtA17 ARG 56 H 0.05 0.31 -0.17 -0.55 8.46 8.10 2kvtA17 ARG 56 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 2kvtA17 ARG 56 HB2 0.06 0.11 0.08 -0.04 1.90 2.11 2kvtA17 ARG 56 HB3 0.04 -0.03 0.02 -0.04 1.80 1.78 2kvtA17 ARG 56 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2kvtA17 ARG 56 HG3 0.03 0.13 0.12 -0.04 1.67 1.91 2kvtA17 ARG 56 HD2 0.03 -0.04 0.01 -0.04 3.22 3.17 2kvtA17 ARG 56 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2kvtA17 TYR 57 H 0.15 0.39 -0.46 -0.55 8.29 7.82 2kvtA17 TYR 57 HA 0.01 0.00 0.55 -0.75 4.56 4.37 2kvtA17 TYR 57 HB2 -0.00 -0.01 0.02 -0.04 3.06 3.02 2kvtA17 TYR 57 HB3 -0.00 0.10 0.06 -0.04 2.98 3.09 2kvtA17 TYR 57 HD2 0.01 -0.03 -0.22 -0.04 7.15 6.88 2kvtA17 TYR 57 HE2 0.04 0.03 -0.02 -0.04 6.85 6.85 2kvtA17 GLU 58 H 0.12 0.41 -0.13 -0.55 8.60 8.46 2kvtA17 GLU 58 HA 0.04 0.04 0.52 -0.75 4.29 4.14 2kvtA17 GLU 58 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 2kvtA17 GLU 58 HB3 0.07 0.04 0.09 -0.04 1.99 2.14 2kvtA17 GLU 58 HG2 0.18 -0.10 -0.25 -0.04 2.34 2.13 2kvtA17 GLU 58 HG3 0.17 0.30 -0.00 -0.04 2.34 2.77 2kvtA17 ASP 59 H 0.02 0.31 -0.10 -0.55 8.40 8.07 2kvtA17 ASP 59 HA -0.01 0.10 0.67 -0.75 4.63 4.63 2kvtA17 ASP 59 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 2kvtA17 ASP 59 HB3 -0.01 -0.06 0.12 -0.04 2.70 2.71 2kvtA17 PRO 60 HA -0.06 0.17 0.45 -0.51 4.44 4.49 2kvtA17 PRO 60 HB2 -0.03 0.01 0.08 -0.04 2.28 2.30 2kvtA17 PRO 60 HB3 -0.04 0.04 0.12 -0.04 2.02 2.09 2kvtA17 PRO 60 HG2 -0.02 0.00 -0.01 -0.04 2.03 1.96 2kvtA17 PRO 60 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2kvtA17 PRO 60 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 2kvtA17 PRO 60 HD3 -0.02 0.17 0.18 -0.04 3.65 3.93 2kvtA17 ASP 61 H -0.03 -0.05 -0.82 -0.55 8.40 6.96 2kvtA17 ASP 61 HA -0.01 0.01 0.45 -0.75 4.63 4.32 2kvtA17 ASP 61 HB2 -0.00 -0.09 0.06 -0.04 2.71 2.63 2kvtA17 ASP 61 HB3 -0.00 0.20 0.10 -0.04 2.70 2.96 2kvtA17 LYS 62 H -0.06 0.36 -0.13 -0.55 8.42 8.04 2kvtA17 LYS 62 HA -0.02 -0.09 0.32 -0.75 4.32 3.78 2kvtA17 LYS 62 HB2 -0.10 0.10 0.21 -0.04 1.87 2.05 2kvtA17 LYS 62 HB3 -0.24 0.16 0.10 -0.04 1.79 1.77 2kvtA17 LYS 62 HG2 -0.44 0.00 0.08 -0.04 1.46 1.06 2kvtA17 LYS 62 HG3 -0.15 0.18 0.06 -0.04 1.46 1.51 2kvtA17 LYS 62 HD2 0.13 -0.03 0.03 -0.04 1.69 1.78 2kvtA17 LYS 62 HD3 0.03 -0.16 0.12 -0.04 1.68 1.63 2kvtA17 LYS 62 HE2 0.06 0.09 -0.22 -0.04 2.99 2.88 2kvtA17 LYS 62 HE3 0.28 -0.01 -0.06 -0.04 2.99 3.16 2kvtA17 GLU 63 H -0.02 0.01 0.15 -0.55 8.60 8.20 2kvtA17 GLU 63 HA -0.02 0.17 0.55 -0.75 4.29 4.24 2kvtA17 GLU 63 HB2 0.02 -0.03 0.04 -0.04 2.09 2.09 2kvtA17 GLU 63 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 2kvtA17 GLU 63 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 2kvtA17 GLU 63 HG3 0.00 0.09 -0.00 -0.04 2.34 2.40 2kvtA17 LEU 64 H -0.01 0.13 0.02 -0.55 8.37 7.97 2kvtA17 LEU 64 HA -0.01 0.23 0.79 -0.75 4.35 4.61 2kvtA17 LEU 64 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.64 2kvtA17 LEU 64 HB3 -0.06 0.15 -0.09 -0.04 1.64 1.60 2kvtA17 LEU 64 HG -0.00 -0.08 0.16 -0.04 1.64 1.68 2kvtA17 LEU 64 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 2kvtA17 LEU 64 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 2kvtA17 GLU 65 H 0.06 0.23 -0.15 -0.55 8.60 8.19 2kvtA17 GLU 65 HA 0.01 0.08 0.55 -0.75 4.29 4.18 2kvtA17 GLU 65 HB2 0.20 0.04 0.17 -0.04 2.09 2.46 2kvtA17 GLU 65 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 2kvtA17 GLU 65 HG2 0.07 -0.03 -0.03 -0.04 2.34 2.31 2kvtA17 GLU 65 HG3 0.11 0.03 0.02 -0.04 2.34 2.47 2kvtA17 HIS 66 H 0.09 0.43 0.20 -0.55 8.41 8.59 2kvtA17 HIS 66 HA -0.08 0.15 0.55 -0.75 4.63 4.49 2kvtA17 HIS 66 HB2 -0.07 0.03 -0.02 -0.04 3.26 3.17 2kvtA17 HIS 66 HB3 -0.18 0.01 0.08 -0.04 3.20 3.06 2kvtA17 HIS 66 HD2 -0.03 0.01 0.01 -0.04 6.97 6.93 2kvtA17 HIS 66 HE1 -0.09 -0.02 0.04 -0.04 7.75 7.64 2kvtA17 HIS 67 H -0.24 0.08 -0.48 -0.55 8.41 7.23 2kvtA17 HIS 67 HA -0.27 0.20 0.94 -0.75 4.63 4.74 2kvtA17 HIS 67 HB2 -0.20 -0.04 0.12 -0.04 3.26 3.11 2kvtA17 HIS 67 HB3 -0.18 0.01 0.01 -0.04 3.20 3.00 2kvtA17 HIS 67 HD2 -0.03 -0.05 -0.06 -0.04 6.97 6.77 2kvtA17 HIS 67 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2kvtA17 HIS 68 H -0.22 0.30 0.09 -0.55 8.41 8.03 2kvtA17 HIS 68 HA -0.19 0.13 0.56 -0.75 4.63 4.38 2kvtA17 HIS 68 HB2 -0.05 0.01 -0.11 -0.04 3.26 3.07 2kvtA17 HIS 68 HB3 0.13 -0.04 -0.01 -0.04 3.20 3.23 2kvtA17 HIS 68 HD2 0.02 -0.04 0.09 -0.04 6.97 6.99 2kvtA17 HIS 68 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 2kvtA17 HIS 69 H 0.08 0.20 0.05 -0.55 8.41 8.19 2kvtA17 HIS 69 HA -0.02 0.19 0.88 -0.75 4.63 4.93 2kvtA17 HIS 69 HB2 -0.03 -0.01 0.17 -0.04 3.26 3.35 2kvtA17 HIS 69 HB3 -0.06 0.01 0.04 -0.04 3.20 3.14 2kvtA17 HIS 69 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 2kvtA17 HIS 69 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 2kvtA17 HIS 70 H 0.04 0.29 0.01 -0.55 8.41 8.20 2kvtA17 HIS 70 HA -0.02 0.13 0.80 -0.75 4.63 4.79 2kvtA17 HIS 70 HB2 -0.03 0.01 -0.04 -0.04 3.26 3.15 2kvtA17 HIS 70 HB3 -0.02 -0.01 -0.08 -0.04 3.20 3.05 2kvtA17 HIS 70 HD2 -0.03 -0.16 -0.31 -0.04 6.97 6.42 2kvtA17 HIS 70 HE1 -0.04 0.00 -0.00 -0.04 7.75 7.67 2kvtA17 HIS 71 H 0.06 0.20 0.02 -0.55 8.41 8.15 2kvtA17 HIS 71 HA 0.05 0.26 0.72 -0.75 4.63 4.90 2kvtA17 HIS 71 HB2 0.01 0.00 0.07 -0.04 3.26 3.31 2kvtA17 HIS 71 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 2kvtA17 HIS 71 HD2 0.03 0.03 0.01 -0.04 6.97 6.98 2kvtA17 HIS 71 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.65