============================================================================= 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 -12.668 -10.840 5.153 -99.200 -91.000 TYR 12 0.840 -1.596 -6.963 3.693 -99.200 -91.000 TRP 27 1.040 7.759 6.019 -1.247 -99.200 -91.000 TRP6 27 1.020 6.419 6.798 -3.025 -99.200 -91.000 TYR 28 0.840 1.723 5.779 4.524 -99.200 -91.000 HIS 34 0.900 -8.455 -14.170 -2.388 -99.200 -91.000 HIS 44 0.900 -1.320 5.805 -4.196 -99.200 -91.000 TYR 57 0.840 -9.129 -4.965 -4.501 -99.200 -91.000 HIS 66 0.900 -33.424 -4.834 -6.651 -99.200 -91.000 HIS 67 0.900 -38.438 -10.630 -2.166 -99.200 -91.000 HIS 68 0.900 -37.618 -7.802 -9.459 -99.200 -91.000 HIS 69 0.900 -45.743 -7.460 -7.347 -99.200 -91.000 HIS 70 0.900 -42.098 -11.060 -13.347 -99.200 -91.000 HIS 71 0.900 -48.434 -8.997 -14.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA9 MET 1 HA 0.01 0.00 0.18 -0.75 4.52 3.95 2kvtA9 MET 1 HB2 0.01 -0.05 0.05 -0.04 2.15 2.11 2kvtA9 MET 1 HB3 0.01 0.03 -0.14 -0.04 2.03 1.89 2kvtA9 MET 1 HG2 0.01 0.02 0.01 -0.04 2.63 2.63 2kvtA9 MET 1 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 2kvtA9 MET 1 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 2kvtA9 PRO 2 HA 0.00 0.01 0.53 -0.51 4.44 4.48 2kvtA9 PRO 2 HB2 -0.00 0.03 0.14 -0.04 2.28 2.41 2kvtA9 PRO 2 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2kvtA9 PRO 2 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2kvtA9 PRO 2 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2kvtA9 PRO 2 HD2 0.00 0.07 0.14 -0.04 3.68 3.86 2kvtA9 PRO 2 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 2kvtA9 THR 3 H 0.01 0.16 0.20 -0.55 8.28 8.10 2kvtA9 THR 3 HA 0.01 0.04 0.25 -0.75 4.39 3.93 2kvtA9 THR 3 HB 0.01 -0.03 0.08 -0.04 4.32 4.33 2kvtA9 THR 3 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 2kvtA9 LYS 4 H 0.01 0.53 0.38 -0.55 8.42 8.79 2kvtA9 LYS 4 HA 0.02 0.05 0.44 -0.75 4.32 4.07 2kvtA9 LYS 4 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 2kvtA9 LYS 4 HB3 0.01 0.02 -0.12 -0.04 1.79 1.67 2kvtA9 LYS 4 HG2 0.00 -0.03 -0.26 -0.04 1.46 1.13 2kvtA9 LYS 4 HG3 0.01 0.05 -0.14 -0.04 1.46 1.34 2kvtA9 LYS 4 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 2kvtA9 LYS 4 HD3 -0.00 0.06 -0.08 -0.04 1.68 1.61 2kvtA9 LYS 4 HE2 0.01 0.02 -0.08 -0.04 2.99 2.91 2kvtA9 LYS 4 HE3 0.00 -0.06 -0.12 -0.04 2.99 2.78 2kvtA9 PRO 5 HA 0.03 0.00 0.41 -0.51 4.44 4.37 2kvtA9 PRO 5 HB2 0.06 0.11 0.02 -0.04 2.28 2.43 2kvtA9 PRO 5 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 2kvtA9 PRO 5 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 2kvtA9 PRO 5 HG3 0.03 -0.01 0.07 -0.04 2.03 2.07 2kvtA9 PRO 5 HD2 0.03 0.11 0.17 -0.04 3.68 3.96 2kvtA9 PRO 5 HD3 0.02 0.09 0.14 -0.04 3.65 3.86 2kvtA9 PRO 6 HA 0.04 0.10 0.39 -0.51 4.44 4.46 2kvtA9 PRO 6 HB2 0.07 -0.02 0.07 -0.04 2.28 2.36 2kvtA9 PRO 6 HB3 0.04 0.04 0.15 -0.04 2.02 2.20 2kvtA9 PRO 6 HG2 0.05 0.02 0.01 -0.04 2.03 2.06 2kvtA9 PRO 6 HG3 0.03 0.01 0.07 -0.04 2.03 2.11 2kvtA9 PRO 6 HD2 0.04 0.04 0.21 -0.04 3.68 3.92 2kvtA9 PRO 6 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 2kvtA9 TYR 7 H 0.10 0.07 0.14 -0.55 8.29 8.05 2kvtA9 TYR 7 HA 0.01 0.01 0.39 -0.75 4.56 4.22 2kvtA9 TYR 7 HB2 0.02 -0.07 -0.04 -0.04 3.06 2.93 2kvtA9 TYR 7 HB3 0.02 0.26 0.16 -0.04 2.98 3.38 2kvtA9 TYR 7 HD2 0.03 0.03 0.07 -0.04 7.15 7.24 2kvtA9 TYR 7 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 2kvtA9 PRO 8 HA -0.08 0.18 0.40 -0.51 4.44 4.44 2kvtA9 PRO 8 HB2 -0.20 -0.01 0.06 -0.04 2.28 2.08 2kvtA9 PRO 8 HB3 -0.07 0.13 -0.02 -0.04 2.02 2.02 2kvtA9 PRO 8 HG2 -0.14 0.04 -0.08 -0.04 2.03 1.81 2kvtA9 PRO 8 HG3 -0.07 0.04 0.01 -0.04 2.03 1.97 2kvtA9 PRO 8 HD2 -0.09 0.12 0.16 -0.04 3.68 3.83 2kvtA9 PRO 8 HD3 -0.01 -0.07 0.17 -0.04 3.65 3.70 2kvtA9 ARG 9 H -0.34 0.15 -0.32 -0.55 8.46 7.40 2kvtA9 ARG 9 HA -0.00 0.04 0.41 -0.75 4.34 4.04 2kvtA9 ARG 9 HB2 0.09 -0.05 0.01 -0.04 1.90 1.90 2kvtA9 ARG 9 HB3 -0.24 0.18 -0.14 -0.04 1.80 1.56 2kvtA9 ARG 9 HG2 -0.15 -0.07 -0.16 -0.04 1.67 1.25 2kvtA9 ARG 9 HG3 -0.06 -0.02 -0.17 -0.04 1.67 1.39 2kvtA9 ARG 9 HD2 -0.17 -0.00 -0.12 -0.04 3.22 2.88 2kvtA9 ARG 9 HD3 -0.17 0.01 -0.11 -0.04 3.22 2.90 2kvtA9 GLU 10 H 0.08 0.16 0.19 -0.55 8.60 8.48 2kvtA9 GLU 10 HA 0.07 0.12 0.45 -0.75 4.29 4.17 2kvtA9 GLU 10 HB2 -0.14 -0.01 -0.18 -0.04 2.09 1.71 2kvtA9 GLU 10 HB3 0.13 0.03 -0.05 -0.04 1.99 2.06 2kvtA9 GLU 10 HG2 0.15 0.10 0.19 -0.04 2.34 2.73 2kvtA9 GLU 10 HG3 0.37 -0.03 0.03 -0.04 2.34 2.68 2kvtA9 ALA 11 H 0.13 0.15 0.17 -0.55 8.40 8.31 2kvtA9 ALA 11 HA 0.09 0.28 1.16 -0.75 4.34 5.11 2kvtA9 ALA 11 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 2kvtA9 TYR 12 H -0.15 0.77 0.37 -0.55 8.29 8.74 2kvtA9 TYR 12 HA 0.04 0.04 0.58 -0.75 4.56 4.47 2kvtA9 TYR 12 HB2 0.04 -0.03 0.01 -0.04 3.06 3.03 2kvtA9 TYR 12 HB3 0.04 0.11 -0.12 -0.04 2.98 2.97 2kvtA9 TYR 12 HD2 0.03 -0.04 -0.28 -0.04 7.15 6.81 2kvtA9 TYR 12 HE2 0.01 0.04 -0.16 -0.04 6.85 6.70 2kvtA9 ILE 13 H 0.14 0.15 0.12 -0.55 8.25 8.11 2kvtA9 ILE 13 HA 0.02 0.31 0.71 -0.75 4.18 4.48 2kvtA9 ILE 13 HB 0.13 -0.01 0.14 -0.04 1.89 2.10 2kvtA9 ILE 13 HG12 0.05 0.04 -0.20 -0.04 1.49 1.34 2kvtA9 ILE 13 HG13 0.06 -0.03 -0.09 -0.04 1.21 1.11 2kvtA9 ILE 13 HG23 0.24 -0.02 -0.26 -0.04 0.93 0.85 2kvtA9 ILE 13 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 2kvtA9 VAL 14 H 0.00 0.77 0.39 -0.55 8.24 8.85 2kvtA9 VAL 14 HA 0.08 0.12 0.91 -0.75 4.13 4.48 2kvtA9 VAL 14 HB 0.01 0.00 0.14 -0.04 2.12 2.23 2kvtA9 VAL 14 HG13 0.05 0.00 -0.15 -0.04 0.97 0.84 2kvtA9 VAL 14 HG23 0.18 0.02 -0.12 -0.04 0.95 0.98 2kvtA9 THR 15 H -0.00 0.16 0.15 -0.55 8.28 8.04 2kvtA9 THR 15 HA -0.16 0.28 0.76 -0.75 4.39 4.51 2kvtA9 THR 15 HB -0.25 0.02 -0.07 -0.04 4.32 3.98 2kvtA9 THR 15 HG23 -0.36 -0.00 -0.09 -0.04 1.22 0.73 2kvtA9 ILE 16 H -0.00 0.69 0.40 -0.55 8.25 8.79 2kvtA9 ILE 16 HA 0.01 0.18 0.92 -0.75 4.18 4.53 2kvtA9 ILE 16 HB 0.01 0.01 0.01 -0.04 1.89 1.88 2kvtA9 ILE 16 HG12 0.10 0.14 0.09 -0.04 1.49 1.77 2kvtA9 ILE 16 HG13 0.10 -0.08 -0.16 -0.04 1.21 1.04 2kvtA9 ILE 16 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 2kvtA9 ILE 16 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.71 2kvtA9 GLU 17 H 0.02 0.18 0.11 -0.55 8.60 8.36 2kvtA9 GLU 17 HA 0.05 0.12 0.71 -0.75 4.29 4.43 2kvtA9 GLU 17 HB2 0.01 -0.00 0.14 -0.04 2.09 2.20 2kvtA9 GLU 17 HB3 0.02 0.05 -0.04 -0.04 1.99 1.97 2kvtA9 GLU 17 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 2kvtA9 GLU 17 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 2kvtA9 LYS 18 H 0.15 0.57 0.24 -0.55 8.42 8.82 2kvtA9 LYS 18 HA 0.01 0.21 0.84 -0.75 4.32 4.63 2kvtA9 LYS 18 HB2 0.20 0.08 0.11 -0.04 1.87 2.22 2kvtA9 LYS 18 HB3 -0.02 -0.08 0.16 -0.04 1.79 1.81 2kvtA9 LYS 18 HG2 -0.10 0.03 -0.07 -0.04 1.46 1.28 2kvtA9 LYS 18 HG3 0.01 -0.00 -0.15 -0.04 1.46 1.27 2kvtA9 LYS 18 HD2 -1.01 0.01 -0.04 -0.04 1.69 0.60 2kvtA9 LYS 18 HD3 -0.41 -0.01 -0.01 -0.04 1.68 1.21 2kvtA9 LYS 18 HE2 -0.37 -0.02 -0.09 -0.04 2.99 2.48 2kvtA9 LYS 18 HE3 -0.94 -0.00 -0.06 -0.04 2.99 1.94 2kvtA9 GLY 19 H 0.01 0.12 0.14 -0.55 8.43 8.16 2kvtA9 GLY 19 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 2kvtA9 GLY 19 HA3 0.05 0.11 0.61 -0.51 4.01 4.27 2kvtA9 LYS 20 H 0.03 0.41 0.24 -0.55 8.42 8.55 2kvtA9 LYS 20 HA 0.01 0.14 0.72 -0.75 4.32 4.44 2kvtA9 LYS 20 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 2kvtA9 LYS 20 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 2kvtA9 LYS 20 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2kvtA9 LYS 20 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.31 2kvtA9 LYS 20 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 2kvtA9 LYS 20 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2kvtA9 LYS 20 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2kvtA9 LYS 20 HE3 0.01 0.05 0.04 -0.04 2.99 3.05 2kvtA9 PRO 21 HA 0.01 0.05 0.46 -0.51 4.44 4.45 2kvtA9 PRO 21 HB2 0.00 0.00 0.04 -0.04 2.28 2.29 2kvtA9 PRO 21 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 2kvtA9 PRO 21 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2kvtA9 PRO 21 HG3 0.00 0.07 0.05 -0.04 2.03 2.10 2kvtA9 PRO 21 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2kvtA9 PRO 21 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 2kvtA9 GLY 22 H 0.01 0.14 0.05 -0.55 8.43 8.08 2kvtA9 GLY 22 HA2 0.01 0.00 0.39 -0.51 4.01 3.90 2kvtA9 GLY 22 HA3 0.01 0.12 0.57 -0.51 4.01 4.20 2kvtA9 GLN 23 H 0.01 0.49 -0.44 -0.55 8.47 7.98 2kvtA9 GLN 23 HA 0.01 0.12 0.76 -0.75 4.36 4.51 2kvtA9 GLN 23 HB2 0.01 -0.02 0.13 -0.04 2.15 2.24 2kvtA9 GLN 23 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 2kvtA9 GLN 23 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2kvtA9 GLN 23 HG3 0.01 -0.02 0.02 -0.04 2.39 2.37 2kvtA9 GLN 23 HE21 0.01 -0.04 -0.32 -0.04 6.97 6.57 2kvtA9 GLN 23 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2kvtA9 THR 24 H 0.02 0.28 -0.13 -0.55 8.28 7.89 2kvtA9 THR 24 HA 0.04 0.28 0.73 -0.75 4.39 4.68 2kvtA9 THR 24 HB 0.04 -0.07 -0.01 -0.04 4.32 4.24 2kvtA9 THR 24 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.00 2kvtA9 VAL 25 H 0.09 0.71 0.17 -0.55 8.24 8.66 2kvtA9 VAL 25 HA 0.04 0.15 0.82 -0.75 4.13 4.39 2kvtA9 VAL 25 HB 0.32 -0.09 0.03 -0.04 2.12 2.33 2kvtA9 VAL 25 HG13 0.06 0.01 -0.14 -0.04 0.97 0.87 2kvtA9 VAL 25 HG23 0.11 0.02 -0.18 -0.04 0.95 0.86 2kvtA9 THR 26 H -0.02 0.16 0.05 -0.55 8.28 7.92 2kvtA9 THR 26 HA 0.03 0.30 0.64 -0.75 4.39 4.59 2kvtA9 THR 26 HB -0.11 -0.02 0.15 -0.04 4.32 4.30 2kvtA9 THR 26 HG23 -0.27 -0.00 -0.19 -0.04 1.22 0.72 2kvtA9 TRP 27 H 0.20 0.62 0.41 -0.55 7.97 8.66 2kvtA9 TRP 27 HA 0.04 0.19 0.88 -0.75 4.62 4.98 2kvtA9 TRP 27 HB2 -0.03 0.00 0.07 -0.04 3.23 3.23 2kvtA9 TRP 27 HB3 0.01 -0.01 -0.14 -0.04 3.23 3.05 2kvtA9 TRP 27 HD1 -0.01 0.25 -0.17 -0.04 7.22 7.25 2kvtA9 TRP 27 HE1 0.00 -0.03 -0.11 -0.04 10.20 10.02 2kvtA9 TRP 27 HE3 0.02 -0.03 -0.49 -0.04 7.59 7.04 2kvtA9 TRP 27 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.34 2kvtA9 TRP 27 HZ3 -0.05 0.15 -0.15 -0.04 7.13 7.04 2kvtA9 TRP 27 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 2kvtA9 TYR 28 H 0.39 0.67 0.24 -0.55 8.29 9.04 2kvtA9 TYR 28 HA 0.09 0.13 0.66 -0.75 4.56 4.68 2kvtA9 TYR 28 HB2 0.08 0.08 0.06 -0.04 3.06 3.24 2kvtA9 TYR 28 HB3 0.05 -0.04 -0.13 -0.04 2.98 2.83 2kvtA9 TYR 28 HD2 -0.02 0.10 -0.19 -0.04 7.15 6.99 2kvtA9 TYR 28 HE2 -0.04 0.13 -0.04 -0.04 6.85 6.86 2kvtA9 GLN 29 H 0.09 0.77 0.29 -0.55 8.47 9.08 2kvtA9 GLN 29 HA 0.10 0.16 0.88 -0.75 4.36 4.74 2kvtA9 GLN 29 HB2 0.01 0.09 0.24 -0.04 2.15 2.45 2kvtA9 GLN 29 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.89 2kvtA9 GLN 29 HG2 0.03 -0.03 -0.11 -0.04 2.40 2.25 2kvtA9 GLN 29 HG3 0.06 0.03 -0.07 -0.04 2.39 2.36 2kvtA9 GLN 29 HE21 -0.05 -0.03 -0.08 -0.04 6.97 6.77 2kvtA9 GLN 29 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.56 2kvtA9 LEU 30 H 0.06 0.59 0.29 -0.55 8.37 8.76 2kvtA9 LEU 30 HA -0.08 0.16 0.80 -0.75 4.35 4.49 2kvtA9 LEU 30 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 2kvtA9 LEU 30 HB3 -0.00 -0.08 0.28 -0.04 1.64 1.79 2kvtA9 LEU 30 HG -0.14 0.03 -0.20 -0.04 1.64 1.29 2kvtA9 LEU 30 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.72 2kvtA9 LEU 30 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.71 2kvtA9 ARG 31 H -0.39 0.70 0.38 -0.55 8.46 8.59 2kvtA9 ARG 31 HA -0.21 0.21 0.84 -0.75 4.34 4.43 2kvtA9 ARG 31 HB2 -1.21 -0.01 0.08 -0.04 1.90 0.72 2kvtA9 ARG 31 HB3 -0.30 0.12 -0.06 -0.04 1.80 1.52 2kvtA9 ARG 31 HG2 -0.15 -0.00 -0.27 -0.04 1.67 1.21 2kvtA9 ARG 31 HG3 -0.24 -0.01 -0.19 -0.04 1.67 1.18 2kvtA9 ARG 31 HD2 -0.13 -0.01 -0.05 -0.04 3.22 2.99 2kvtA9 ARG 31 HD3 -0.05 -0.00 -0.04 -0.04 3.22 3.09 2kvtA9 ALA 32 H -0.13 0.52 0.20 -0.55 8.40 8.45 2kvtA9 ALA 32 HA 0.00 0.16 1.17 -0.75 4.34 4.92 2kvtA9 ALA 32 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.21 2kvtA9 ASP 33 H 0.15 0.60 0.33 -0.55 8.40 8.93 2kvtA9 ASP 33 HA 0.09 -0.01 0.21 -0.75 4.63 4.17 2kvtA9 ASP 33 HB2 0.12 0.05 0.13 -0.04 2.71 2.96 2kvtA9 ASP 33 HB3 0.22 -0.11 0.11 -0.04 2.70 2.87 2kvtA9 HIS 34 H 0.20 0.07 -0.30 -0.55 8.41 7.84 2kvtA9 HIS 34 HA 0.03 0.21 0.67 -0.75 4.63 4.78 2kvtA9 HIS 34 HB2 0.06 -0.04 0.03 -0.04 3.26 3.28 2kvtA9 HIS 34 HB3 0.03 0.00 0.00 -0.04 3.20 3.20 2kvtA9 HIS 34 HD2 -0.00 -0.29 -0.12 -0.04 6.97 6.51 2kvtA9 HIS 34 HE1 0.00 -0.06 0.00 -0.04 7.75 7.65 2kvtA9 PRO 35 HA 0.10 0.08 0.36 -0.51 4.44 4.48 2kvtA9 PRO 35 HB2 0.03 0.02 -0.00 -0.04 2.28 2.28 2kvtA9 PRO 35 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 2kvtA9 PRO 35 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 2kvtA9 PRO 35 HG3 0.03 0.03 0.08 -0.04 2.03 2.14 2kvtA9 PRO 35 HD2 0.04 0.10 0.28 -0.04 3.68 4.05 2kvtA9 PRO 35 HD3 0.07 0.10 0.22 -0.04 3.65 4.00 2kvtA9 LYS 36 H 0.01 0.19 -0.07 -0.55 8.42 8.00 2kvtA9 LYS 36 HA -0.04 0.29 0.93 -0.75 4.32 4.75 2kvtA9 LYS 36 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.78 2kvtA9 LYS 36 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.74 2kvtA9 LYS 36 HG2 -0.01 0.14 -0.08 -0.04 1.46 1.47 2kvtA9 LYS 36 HG3 -0.00 -0.05 -0.18 -0.04 1.46 1.19 2kvtA9 LYS 36 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2kvtA9 LYS 36 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2kvtA9 LYS 36 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 2kvtA9 LYS 36 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2kvtA9 PRO 37 HA 0.08 0.06 0.20 -0.51 4.44 4.26 2kvtA9 PRO 37 HB2 0.09 -0.00 -0.08 -0.04 2.28 2.24 2kvtA9 PRO 37 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2kvtA9 PRO 37 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 2kvtA9 PRO 37 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2kvtA9 PRO 37 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2kvtA9 PRO 37 HD3 -0.05 0.25 0.22 -0.04 3.65 4.03 2kvtA9 ASP 38 H 0.04 0.05 -0.42 -0.55 8.40 7.51 2kvtA9 ASP 38 HA 0.04 0.17 0.62 -0.75 4.63 4.71 2kvtA9 ASP 38 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.67 2kvtA9 ASP 38 HB3 0.01 -0.02 0.11 -0.04 2.70 2.77 2kvtA9 SER 39 H 0.00 0.69 -0.33 -0.55 8.46 8.27 2kvtA9 SER 39 HA -0.02 -0.04 0.49 -0.75 4.49 4.16 2kvtA9 SER 39 HB2 -0.01 0.24 0.09 -0.04 3.95 4.23 2kvtA9 SER 39 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.85 2kvtA9 LEU 40 H -0.04 0.16 0.25 -0.55 8.37 8.19 2kvtA9 LEU 40 HA -0.09 0.06 0.41 -0.75 4.35 3.98 2kvtA9 LEU 40 HB2 -0.05 0.05 0.06 -0.04 1.64 1.65 2kvtA9 LEU 40 HB3 -0.05 -0.02 0.15 -0.04 1.64 1.69 2kvtA9 LEU 40 HG -0.04 -0.00 -0.39 -0.04 1.64 1.16 2kvtA9 LEU 40 HD13 -0.04 0.04 -0.23 -0.04 0.93 0.66 2kvtA9 LEU 40 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.69 2kvtA9 ILE 41 H -0.11 0.63 0.48 -0.55 8.25 8.70 2kvtA9 ILE 41 HA -0.06 0.05 0.49 -0.75 4.18 3.91 2kvtA9 ILE 41 HB -0.09 -0.03 0.21 -0.04 1.89 1.94 2kvtA9 ILE 41 HG12 -0.21 0.12 0.05 -0.04 1.49 1.42 2kvtA9 ILE 41 HG13 -0.39 -0.06 -0.08 -0.04 1.21 0.64 2kvtA9 ILE 41 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2kvtA9 ILE 41 HD13 -0.23 -0.01 -0.04 -0.04 0.88 0.56 2kvtA9 SER 42 H -0.01 0.25 0.14 -0.55 8.46 8.30 2kvtA9 SER 42 HA -0.02 0.10 0.47 -0.75 4.49 4.29 2kvtA9 SER 42 HB2 0.06 0.21 -0.11 -0.04 3.95 4.06 2kvtA9 SER 42 HB3 0.19 -0.08 -0.13 -0.04 3.93 3.88 2kvtA9 GLU 43 H -0.06 0.19 0.12 -0.55 8.60 8.30 2kvtA9 GLU 43 HA 0.17 0.28 0.96 -0.75 4.29 4.95 2kvtA9 GLU 43 HB2 -0.11 -0.01 0.10 -0.04 2.09 2.03 2kvtA9 GLU 43 HB3 0.15 -0.00 -0.09 -0.04 1.99 2.01 2kvtA9 GLU 43 HG2 0.00 0.02 -0.13 -0.04 2.34 2.20 2kvtA9 GLU 43 HG3 -0.06 -0.04 -0.13 -0.04 2.34 2.08 2kvtA9 HIS 44 H 0.39 0.73 0.31 -0.55 8.41 9.29 2kvtA9 HIS 44 HA 0.28 0.23 0.93 -0.75 4.63 5.31 2kvtA9 HIS 44 HB2 0.07 0.04 0.06 -0.04 3.26 3.40 2kvtA9 HIS 44 HB3 0.01 -0.14 0.10 -0.04 3.20 3.12 2kvtA9 HIS 44 HD2 0.07 0.07 -0.37 -0.04 6.97 6.69 2kvtA9 HIS 44 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 2kvtA9 PRO 45 HA -0.69 0.16 0.55 -0.51 4.44 3.95 2kvtA9 PRO 45 HB2 -0.33 0.03 0.04 -0.04 2.28 1.98 2kvtA9 PRO 45 HB3 -0.91 0.06 0.10 -0.04 2.02 1.23 2kvtA9 PRO 45 HG2 -0.12 -0.03 0.08 -0.04 2.03 1.93 2kvtA9 PRO 45 HG3 -0.18 0.08 0.09 -0.04 2.03 1.97 2kvtA9 PRO 45 HD2 0.10 0.06 0.26 -0.04 3.68 4.07 2kvtA9 PRO 45 HD3 -0.07 0.21 0.20 -0.04 3.65 3.95 2kvtA9 THR 46 H -0.07 0.09 -0.11 -0.55 8.28 7.65 2kvtA9 THR 46 HA -0.30 0.28 0.93 -0.75 4.39 4.54 2kvtA9 THR 46 HB -0.18 -0.06 0.12 -0.04 4.32 4.16 2kvtA9 THR 46 HG23 -0.10 0.05 -0.08 -0.04 1.22 1.05 2kvtA9 ALA 47 H -0.63 0.24 0.14 -0.55 8.40 7.61 2kvtA9 ALA 47 HA -0.58 0.14 0.48 -0.75 4.34 3.64 2kvtA9 ALA 47 HB3 -0.34 0.05 0.08 -0.04 1.41 1.15 2kvtA9 GLN 48 H -0.21 0.10 -0.09 -0.55 8.47 7.72 2kvtA9 GLN 48 HA -0.10 0.11 0.33 -0.75 4.36 3.95 2kvtA9 GLN 48 HB2 -0.09 0.05 0.09 -0.04 2.15 2.16 2kvtA9 GLN 48 HB3 -0.11 -0.05 0.06 -0.04 2.02 1.88 2kvtA9 GLN 48 HG2 -0.06 0.05 -0.03 -0.04 2.40 2.31 2kvtA9 GLN 48 HG3 -0.07 0.02 -0.26 -0.04 2.39 2.03 2kvtA9 GLN 48 HE21 -0.06 -0.09 0.07 -0.04 6.97 6.84 2kvtA9 GLN 48 HE22 -0.04 0.06 0.00 -0.04 7.69 7.67 2kvtA9 GLU 49 H -0.16 0.07 -0.29 -0.55 8.60 7.67 2kvtA9 GLU 49 HA -0.19 0.09 0.39 -0.75 4.29 3.82 2kvtA9 GLU 49 HB2 -0.24 0.07 0.06 -0.04 2.09 1.93 2kvtA9 GLU 49 HB3 -0.71 0.08 -0.02 -0.04 1.99 1.30 2kvtA9 GLU 49 HG2 -0.07 0.06 0.02 -0.04 2.34 2.31 2kvtA9 GLU 49 HG3 -0.09 -0.11 0.03 -0.04 2.34 2.13 2kvtA9 ALA 50 H -0.20 0.23 -0.29 -0.55 8.40 7.59 2kvtA9 ALA 50 HA -0.13 0.08 0.40 -0.75 4.34 3.95 2kvtA9 ALA 50 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2kvtA9 MET 51 H -0.10 0.65 -0.08 -0.55 8.47 8.40 2kvtA9 MET 51 HA -0.01 0.04 0.45 -0.75 4.52 4.24 2kvtA9 MET 51 HB2 -0.06 0.05 0.13 -0.04 2.15 2.23 2kvtA9 MET 51 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.96 2kvtA9 MET 51 HG2 -0.01 -0.01 0.00 -0.04 2.63 2.57 2kvtA9 MET 51 HG3 -0.06 0.17 0.01 -0.04 2.56 2.64 2kvtA9 MET 51 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 2kvtA9 ASP 52 H -0.08 0.61 -0.11 -0.55 8.40 8.28 2kvtA9 ASP 52 HA -0.02 0.01 0.44 -0.75 4.63 4.31 2kvtA9 ASP 52 HB2 -0.06 -0.00 0.11 -0.04 2.71 2.72 2kvtA9 ASP 52 HB3 -0.09 0.13 0.17 -0.04 2.70 2.87 2kvtA9 ALA 53 H -0.08 0.49 -0.19 -0.55 8.40 8.06 2kvtA9 ALA 53 HA 0.02 0.03 0.35 -0.75 4.34 3.98 2kvtA9 ALA 53 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2kvtA9 LYS 54 H -0.00 0.41 -0.36 -0.55 8.42 7.91 2kvtA9 LYS 54 HA 0.06 0.03 0.40 -0.75 4.32 4.05 2kvtA9 LYS 54 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 2kvtA9 LYS 54 HB3 0.03 0.08 0.20 -0.04 1.79 2.06 2kvtA9 LYS 54 HG2 0.08 0.02 -0.15 -0.04 1.46 1.36 2kvtA9 LYS 54 HG3 0.06 -0.06 -0.01 -0.04 1.46 1.41 2kvtA9 LYS 54 HD2 0.05 -0.06 -0.13 -0.04 1.69 1.50 2kvtA9 LYS 54 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 2kvtA9 LYS 54 HE2 0.10 0.08 -0.12 -0.04 2.99 3.02 2kvtA9 LYS 54 HE3 0.10 -0.04 -0.02 -0.04 2.99 2.99 2kvtA9 LYS 55 H 0.03 0.61 0.04 -0.55 8.42 8.54 2kvtA9 LYS 55 HA 0.05 0.03 0.45 -0.75 4.32 4.09 2kvtA9 LYS 55 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 2kvtA9 LYS 55 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 2kvtA9 LYS 55 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2kvtA9 LYS 55 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 2kvtA9 LYS 55 HD2 0.02 -0.02 0.08 -0.04 1.69 1.73 2kvtA9 LYS 55 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2kvtA9 LYS 55 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2kvtA9 LYS 55 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2kvtA9 ARG 56 H 0.04 0.57 -0.20 -0.55 8.46 8.32 2kvtA9 ARG 56 HA 0.02 0.00 0.37 -0.75 4.34 3.98 2kvtA9 ARG 56 HB2 0.02 0.07 0.09 -0.04 1.90 2.03 2kvtA9 ARG 56 HB3 0.05 0.04 0.05 -0.04 1.80 1.89 2kvtA9 ARG 56 HG2 0.03 0.03 -0.04 -0.04 1.67 1.66 2kvtA9 ARG 56 HG3 0.02 -0.04 0.05 -0.04 1.67 1.65 2kvtA9 ARG 56 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 2kvtA9 ARG 56 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2kvtA9 TYR 57 H 0.16 0.41 -0.36 -0.55 8.29 7.95 2kvtA9 TYR 57 HA 0.00 0.02 0.53 -0.75 4.56 4.36 2kvtA9 TYR 57 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 2kvtA9 TYR 57 HB3 0.01 0.12 0.20 -0.04 2.98 3.27 2kvtA9 TYR 57 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 2kvtA9 TYR 57 HE2 0.00 -0.05 -0.11 -0.04 6.85 6.65 2kvtA9 GLU 58 H 0.10 0.39 -0.16 -0.55 8.60 8.39 2kvtA9 GLU 58 HA -0.16 0.05 0.43 -0.75 4.29 3.86 2kvtA9 GLU 58 HB2 0.05 0.07 0.12 -0.04 2.09 2.28 2kvtA9 GLU 58 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 2kvtA9 GLU 58 HG2 0.18 0.05 0.01 -0.04 2.34 2.54 2kvtA9 GLU 58 HG3 0.09 -0.08 0.02 -0.04 2.34 2.33 2kvtA9 ASP 59 H -0.02 0.16 -0.65 -0.55 8.40 7.34 2kvtA9 ASP 59 HA -0.02 -0.00 0.37 -0.75 4.63 4.23 2kvtA9 ASP 59 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 2kvtA9 ASP 59 HB3 -0.02 0.16 0.13 -0.04 2.70 2.93 2kvtA9 PRO 60 HA -0.05 0.13 0.37 -0.51 4.44 4.39 2kvtA9 PRO 60 HB2 -0.02 -0.04 0.12 -0.04 2.28 2.31 2kvtA9 PRO 60 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2kvtA9 PRO 60 HG2 -0.01 -0.04 0.17 -0.04 2.03 2.11 2kvtA9 PRO 60 HG3 -0.01 0.01 0.12 -0.04 2.03 2.11 2kvtA9 PRO 60 HD2 -0.01 -0.00 0.13 -0.04 3.68 3.76 2kvtA9 PRO 60 HD3 -0.02 0.24 0.27 -0.04 3.65 4.10 2kvtA9 ASP 61 H -0.04 0.43 0.16 -0.55 8.40 8.41 2kvtA9 ASP 61 HA -0.01 0.06 0.72 -0.75 4.63 4.64 2kvtA9 ASP 61 HB2 -0.02 0.03 0.05 -0.04 2.71 2.73 2kvtA9 ASP 61 HB3 -0.02 0.04 0.21 -0.04 2.70 2.88 2kvtA9 LYS 62 H -0.01 0.29 0.03 -0.55 8.42 8.18 2kvtA9 LYS 62 HA -0.01 0.09 0.74 -0.75 4.32 4.39 2kvtA9 LYS 62 HB2 -0.02 0.08 -0.28 -0.04 1.87 1.61 2kvtA9 LYS 62 HB3 -0.01 0.01 -0.13 -0.04 1.79 1.63 2kvtA9 LYS 62 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2kvtA9 LYS 62 HG3 0.00 -0.05 -0.52 -0.04 1.46 0.85 2kvtA9 LYS 62 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2kvtA9 LYS 62 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2kvtA9 LYS 62 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 2kvtA9 LYS 62 HE3 -0.00 0.11 -0.09 -0.04 2.99 2.96 2kvtA9 GLU 63 H -0.00 0.14 0.08 -0.55 8.60 8.27 2kvtA9 GLU 63 HA 0.00 0.07 0.69 -0.75 4.29 4.30 2kvtA9 GLU 63 HB2 -0.01 0.00 0.15 -0.04 2.09 2.20 2kvtA9 GLU 63 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 2kvtA9 GLU 63 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2kvtA9 GLU 63 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2kvtA9 LEU 64 H 0.01 0.20 0.22 -0.55 8.37 8.25 2kvtA9 LEU 64 HA -0.00 0.17 0.71 -0.75 4.35 4.47 2kvtA9 LEU 64 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 2kvtA9 LEU 64 HB3 0.01 0.09 -0.21 -0.04 1.64 1.50 2kvtA9 LEU 64 HG 0.03 0.13 -0.08 -0.04 1.64 1.67 2kvtA9 LEU 64 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 2kvtA9 LEU 64 HD23 0.02 0.00 -0.10 -0.04 0.89 0.78 2kvtA9 GLU 65 H 0.00 0.19 0.09 -0.55 8.60 8.33 2kvtA9 GLU 65 HA -0.13 0.14 0.87 -0.75 4.29 4.41 2kvtA9 GLU 65 HB2 0.00 -0.01 0.18 -0.04 2.09 2.22 2kvtA9 GLU 65 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 2kvtA9 GLU 65 HG2 -0.02 -0.04 -0.12 -0.04 2.34 2.12 2kvtA9 GLU 65 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 2kvtA9 HIS 66 H -0.33 0.19 0.08 -0.55 8.41 7.81 2kvtA9 HIS 66 HA 0.08 0.14 0.79 -0.75 4.63 4.89 2kvtA9 HIS 66 HB2 0.07 0.01 0.05 -0.04 3.26 3.35 2kvtA9 HIS 66 HB3 0.03 0.02 0.03 -0.04 3.20 3.24 2kvtA9 HIS 66 HD2 0.09 0.15 -0.46 -0.04 6.97 6.71 2kvtA9 HIS 66 HE1 -0.06 -0.00 0.02 -0.04 7.75 7.66 2kvtA9 HIS 67 H 0.28 0.11 0.11 -0.55 8.41 8.37 2kvtA9 HIS 67 HA 0.11 0.03 0.33 -0.75 4.63 4.35 2kvtA9 HIS 67 HB2 0.07 0.02 0.13 -0.04 3.26 3.45 2kvtA9 HIS 67 HB3 0.10 -0.02 0.17 -0.04 3.20 3.41 2kvtA9 HIS 67 HD2 0.08 -0.03 -0.19 -0.04 6.97 6.79 2kvtA9 HIS 67 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 2kvtA9 HIS 68 H -0.17 0.20 0.24 -0.55 8.41 8.14 2kvtA9 HIS 68 HA 0.07 0.11 0.81 -0.75 4.63 4.87 2kvtA9 HIS 68 HB2 0.07 -0.02 -0.00 -0.04 3.26 3.28 2kvtA9 HIS 68 HB3 0.10 0.07 -0.21 -0.04 3.20 3.12 2kvtA9 HIS 68 HD2 -0.17 0.36 0.11 -0.04 6.97 7.23 2kvtA9 HIS 68 HE1 0.04 -0.03 -0.05 -0.04 7.75 7.67 2kvtA9 HIS 69 H 0.17 0.14 0.10 -0.55 8.41 8.28 2kvtA9 HIS 69 HA -0.10 0.04 0.49 -0.75 4.63 4.30 2kvtA9 HIS 69 HB2 0.01 0.00 0.10 -0.04 3.26 3.34 2kvtA9 HIS 69 HB3 0.03 -0.02 0.18 -0.04 3.20 3.35 2kvtA9 HIS 69 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2kvtA9 HIS 69 HE1 0.02 -0.04 -0.13 -0.04 7.75 7.55 2kvtA9 HIS 70 H -0.27 0.17 0.29 -0.55 8.41 8.06 2kvtA9 HIS 70 HA -0.18 0.12 0.78 -0.75 4.63 4.61 2kvtA9 HIS 70 HB2 -0.36 0.06 0.07 -0.04 3.26 3.00 2kvtA9 HIS 70 HB3 -0.24 -0.01 0.11 -0.04 3.20 3.01 2kvtA9 HIS 70 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 2kvtA9 HIS 70 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2kvtA9 HIS 71 H -0.69 0.14 0.06 -0.55 8.41 7.37 2kvtA9 HIS 71 HA -0.26 0.12 0.23 -0.75 4.63 3.97 2kvtA9 HIS 71 HB2 -0.23 0.03 0.08 -0.04 3.26 3.09 2kvtA9 HIS 71 HB3 -0.39 0.00 0.09 -0.04 3.20 2.86 2kvtA9 HIS 71 HD2 -0.03 0.01 0.01 -0.04 6.97 6.92 2kvtA9 HIS 71 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69