============================================================================= 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 -10.283 -18.589 -0.215 -99.200 -91.000 TYR 12 0.840 -2.514 -6.904 3.332 -99.200 -91.000 TRP 27 1.040 7.860 6.260 -0.628 -99.200 -91.000 TRP6 27 1.020 6.687 6.732 -2.620 -99.200 -91.000 TYR 28 0.840 1.578 5.425 4.736 -99.200 -91.000 HIS 34 0.900 -8.974 -12.666 -0.610 -99.200 -91.000 HIS 44 0.900 -1.571 5.506 -3.786 -99.200 -91.000 TYR 57 0.840 -8.625 -5.803 -3.959 -99.200 -91.000 HIS 66 0.900 -9.787 -13.067 -11.463 -99.200 -91.000 HIS 67 0.900 -6.644 -10.212 -19.040 -99.200 -91.000 HIS 68 0.900 -14.593 -14.986 -22.261 -99.200 -91.000 HIS 69 0.900 -11.747 -20.594 -22.623 -99.200 -91.000 HIS 70 0.900 -6.647 -19.502 -18.719 -99.200 -91.000 HIS 71 0.900 -9.187 -12.807 -26.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA1 MET 1 HA -0.00 -0.01 0.20 -0.75 4.52 3.95 2kvtA1 MET 1 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.12 2kvtA1 MET 1 HB3 -0.00 -0.04 0.05 -0.04 2.03 2.00 2kvtA1 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.61 2kvtA1 MET 1 HG3 -0.01 -0.00 0.12 -0.04 2.56 2.64 2kvtA1 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2kvtA1 PRO 2 HA -0.01 0.13 0.77 -0.51 4.44 4.83 2kvtA1 PRO 2 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.20 2kvtA1 PRO 2 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2kvtA1 PRO 2 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 2kvtA1 PRO 2 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 2kvtA1 PRO 2 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 2kvtA1 PRO 2 HD3 -0.00 0.21 0.13 -0.04 3.65 3.94 2kvtA1 THR 3 H -0.01 0.23 0.12 -0.55 8.28 8.07 2kvtA1 THR 3 HA -0.00 0.12 0.77 -0.75 4.39 4.52 2kvtA1 THR 3 HB -0.00 0.06 -0.20 -0.04 4.32 4.14 2kvtA1 THR 3 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.17 2kvtA1 LYS 4 H -0.00 0.18 0.05 -0.55 8.42 8.09 2kvtA1 LYS 4 HA -0.01 0.22 0.92 -0.75 4.32 4.70 2kvtA1 LYS 4 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 2kvtA1 LYS 4 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 2kvtA1 LYS 4 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 2kvtA1 LYS 4 HG3 -0.01 -0.08 -0.25 -0.04 1.46 1.08 2kvtA1 LYS 4 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2kvtA1 LYS 4 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2kvtA1 LYS 4 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2kvtA1 LYS 4 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2kvtA1 PRO 5 HA 0.02 0.09 0.40 -0.51 4.44 4.43 2kvtA1 PRO 5 HB2 0.06 -0.06 -0.06 -0.04 2.28 2.17 2kvtA1 PRO 5 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 2kvtA1 PRO 5 HG2 -0.01 0.01 -0.27 -0.04 2.03 1.72 2kvtA1 PRO 5 HG3 -0.01 0.07 -0.01 -0.04 2.03 2.05 2kvtA1 PRO 5 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 2kvtA1 PRO 5 HD3 -0.01 0.21 0.00 -0.04 3.65 3.81 2kvtA1 PRO 6 HA -0.05 0.08 0.41 -0.51 4.44 4.36 2kvtA1 PRO 6 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.24 2kvtA1 PRO 6 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2kvtA1 PRO 6 HG2 0.24 0.03 0.06 -0.04 2.03 2.32 2kvtA1 PRO 6 HG3 0.10 0.03 0.07 -0.04 2.03 2.19 2kvtA1 PRO 6 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 2kvtA1 PRO 6 HD3 0.04 0.15 0.17 -0.04 3.65 3.96 2kvtA1 TYR 7 H 0.17 0.04 -0.45 -0.55 8.29 7.49 2kvtA1 TYR 7 HA 0.10 0.22 0.82 -0.75 4.56 4.94 2kvtA1 TYR 7 HB2 0.07 -0.07 0.10 -0.04 3.06 3.12 2kvtA1 TYR 7 HB3 0.26 0.05 0.04 -0.04 2.98 3.29 2kvtA1 TYR 7 HD2 0.15 -0.03 -0.09 -0.04 7.15 7.15 2kvtA1 TYR 7 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 2kvtA1 PRO 8 HA -0.07 0.05 0.35 -0.51 4.44 4.25 2kvtA1 PRO 8 HB2 -0.02 -0.01 -0.14 -0.04 2.28 2.06 2kvtA1 PRO 8 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2kvtA1 PRO 8 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.95 2kvtA1 PRO 8 HG3 -0.02 0.16 -0.04 -0.04 2.03 2.09 2kvtA1 PRO 8 HD2 0.03 0.04 0.08 -0.04 3.68 3.78 2kvtA1 PRO 8 HD3 -0.04 0.30 -0.33 -0.04 3.65 3.54 2kvtA1 ARG 9 H -0.08 0.14 0.11 -0.55 8.46 8.07 2kvtA1 ARG 9 HA -0.09 0.09 0.57 -0.75 4.34 4.16 2kvtA1 ARG 9 HB2 -0.31 0.12 0.08 -0.04 1.90 1.75 2kvtA1 ARG 9 HB3 -0.14 -0.02 0.11 -0.04 1.80 1.70 2kvtA1 ARG 9 HG2 -0.07 -0.12 0.20 -0.04 1.67 1.64 2kvtA1 ARG 9 HG3 -0.07 0.01 0.27 -0.04 1.67 1.83 2kvtA1 ARG 9 HD2 -0.10 -0.09 0.05 -0.04 3.22 3.05 2kvtA1 ARG 9 HD3 -0.08 0.01 0.06 -0.04 3.22 3.18 2kvtA1 GLU 10 H 0.15 0.35 0.19 -0.55 8.60 8.74 2kvtA1 GLU 10 HA 0.21 0.17 0.93 -0.75 4.29 4.84 2kvtA1 GLU 10 HB2 0.13 -0.00 -0.20 -0.04 2.09 1.97 2kvtA1 GLU 10 HB3 0.30 -0.02 0.01 -0.04 1.99 2.23 2kvtA1 GLU 10 HG2 0.19 0.08 -0.10 -0.04 2.34 2.48 2kvtA1 GLU 10 HG3 0.13 0.00 0.06 -0.04 2.34 2.49 2kvtA1 ALA 11 H 0.18 0.19 0.18 -0.55 8.40 8.41 2kvtA1 ALA 11 HA -0.09 0.06 1.00 -0.75 4.34 4.55 2kvtA1 ALA 11 HB3 -0.30 0.03 -0.02 -0.04 1.41 1.09 2kvtA1 TYR 12 H -0.42 0.77 0.43 -0.55 8.29 8.51 2kvtA1 TYR 12 HA 0.03 0.08 0.67 -0.75 4.56 4.58 2kvtA1 TYR 12 HB2 0.03 -0.08 0.18 -0.04 3.06 3.15 2kvtA1 TYR 12 HB3 0.03 0.07 -0.09 -0.04 2.98 2.94 2kvtA1 TYR 12 HD2 0.02 0.01 -0.29 -0.04 7.15 6.84 2kvtA1 TYR 12 HE2 -0.01 -0.05 -0.22 -0.04 6.85 6.53 2kvtA1 ILE 13 H 0.26 0.16 0.21 -0.55 8.25 8.32 2kvtA1 ILE 13 HA 0.10 0.29 1.04 -0.75 4.18 4.86 2kvtA1 ILE 13 HB 0.16 -0.03 0.04 -0.04 1.89 2.03 2kvtA1 ILE 13 HG12 0.09 0.09 -0.25 -0.04 1.49 1.38 2kvtA1 ILE 13 HG13 0.10 -0.06 -0.24 -0.04 1.21 0.98 2kvtA1 ILE 13 HG23 0.26 -0.01 -0.15 -0.04 0.93 0.98 2kvtA1 ILE 13 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.73 2kvtA1 VAL 14 H 0.13 0.64 0.33 -0.55 8.24 8.79 2kvtA1 VAL 14 HA 0.10 0.13 0.90 -0.75 4.13 4.51 2kvtA1 VAL 14 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 2kvtA1 VAL 14 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 2kvtA1 VAL 14 HG23 0.23 0.01 -0.21 -0.04 0.95 0.94 2kvtA1 THR 15 H 0.01 0.17 0.12 -0.55 8.28 8.04 2kvtA1 THR 15 HA -0.25 0.20 0.87 -0.75 4.39 4.45 2kvtA1 THR 15 HB -0.24 0.05 0.04 -0.04 4.32 4.13 2kvtA1 THR 15 HG23 -0.17 -0.01 -0.03 -0.04 1.22 0.97 2kvtA1 ILE 16 H -0.06 0.70 0.41 -0.55 8.25 8.75 2kvtA1 ILE 16 HA -0.01 0.18 0.90 -0.75 4.18 4.50 2kvtA1 ILE 16 HB 0.00 -0.01 0.10 -0.04 1.89 1.95 2kvtA1 ILE 16 HG12 0.09 0.02 -0.15 -0.04 1.49 1.42 2kvtA1 ILE 16 HG13 0.11 -0.03 -0.39 -0.04 1.21 0.85 2kvtA1 ILE 16 HG23 0.01 0.02 -0.22 -0.04 0.93 0.69 2kvtA1 ILE 16 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 2kvtA1 GLU 17 H 0.01 0.19 0.17 -0.55 8.60 8.43 2kvtA1 GLU 17 HA 0.12 0.33 1.00 -0.75 4.29 4.98 2kvtA1 GLU 17 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 2kvtA1 GLU 17 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 2kvtA1 GLU 17 HG2 0.02 0.03 -0.19 -0.04 2.34 2.17 2kvtA1 GLU 17 HG3 0.01 -0.07 -0.33 -0.04 2.34 1.91 2kvtA1 LYS 18 H 0.17 0.55 0.31 -0.55 8.42 8.90 2kvtA1 LYS 18 HA -0.05 0.22 0.80 -0.75 4.32 4.54 2kvtA1 LYS 18 HB2 -0.16 0.01 -0.04 -0.04 1.87 1.64 2kvtA1 LYS 18 HB3 -0.21 -0.07 0.11 -0.04 1.79 1.58 2kvtA1 LYS 18 HG2 -0.23 0.09 -0.10 -0.04 1.46 1.18 2kvtA1 LYS 18 HG3 -0.25 -0.05 -0.42 -0.04 1.46 0.70 2kvtA1 LYS 18 HD2 -1.80 -0.01 -0.12 -0.04 1.69 -0.29 2kvtA1 LYS 18 HD3 -0.61 0.00 -0.05 -0.04 1.68 0.97 2kvtA1 LYS 18 HE2 -0.32 0.03 -0.10 -0.04 2.99 2.56 2kvtA1 LYS 18 HE3 -0.46 -0.03 -0.16 -0.04 2.99 2.29 2kvtA1 GLY 19 H -0.05 0.15 0.13 -0.55 8.43 8.12 2kvtA1 GLY 19 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2kvtA1 GLY 19 HA3 0.05 0.18 0.83 -0.51 4.01 4.56 2kvtA1 LYS 20 H 0.03 0.45 0.24 -0.55 8.42 8.58 2kvtA1 LYS 20 HA 0.00 0.16 0.59 -0.75 4.32 4.31 2kvtA1 LYS 20 HB2 0.02 0.05 0.20 -0.04 1.87 2.09 2kvtA1 LYS 20 HB3 0.01 -0.08 0.09 -0.04 1.79 1.76 2kvtA1 LYS 20 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2kvtA1 LYS 20 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 2kvtA1 LYS 20 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 2kvtA1 LYS 20 HD3 0.02 0.04 0.08 -0.04 1.68 1.78 2kvtA1 LYS 20 HE2 0.01 -0.11 0.05 -0.04 2.99 2.90 2kvtA1 LYS 20 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2kvtA1 PRO 21 HA 0.00 0.11 0.21 -0.51 4.44 4.25 2kvtA1 PRO 21 HB2 0.00 0.04 -0.06 -0.04 2.28 2.22 2kvtA1 PRO 21 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2kvtA1 PRO 21 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 2kvtA1 PRO 21 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2kvtA1 PRO 21 HD2 0.00 0.05 0.23 -0.04 3.68 3.91 2kvtA1 PRO 21 HD3 -0.00 0.21 0.18 -0.04 3.65 3.99 2kvtA1 GLY 22 H 0.01 -0.02 -0.34 -0.55 8.43 7.53 2kvtA1 GLY 22 HA2 0.01 0.20 0.81 -0.51 4.01 4.52 2kvtA1 GLY 22 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 2kvtA1 GLN 23 H 0.01 -0.08 -0.16 -0.55 8.47 7.69 2kvtA1 GLN 23 HA 0.02 0.18 0.80 -0.75 4.36 4.61 2kvtA1 GLN 23 HB2 0.02 -0.09 0.23 -0.04 2.15 2.27 2kvtA1 GLN 23 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 2kvtA1 GLN 23 HG2 0.01 -0.10 -0.04 -0.04 2.40 2.23 2kvtA1 GLN 23 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 2kvtA1 GLN 23 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2kvtA1 GLN 23 HE22 0.01 -0.05 -0.09 -0.04 7.69 7.52 2kvtA1 THR 24 H 0.03 0.23 -0.03 -0.55 8.28 7.96 2kvtA1 THR 24 HA 0.05 0.29 0.75 -0.75 4.39 4.72 2kvtA1 THR 24 HB 0.05 -0.06 -0.02 -0.04 4.32 4.24 2kvtA1 THR 24 HG23 0.02 0.01 -0.28 -0.04 1.22 0.93 2kvtA1 VAL 25 H 0.12 0.64 0.36 -0.55 8.24 8.81 2kvtA1 VAL 25 HA 0.08 0.15 0.90 -0.75 4.13 4.51 2kvtA1 VAL 25 HB 0.35 -0.05 -0.00 -0.04 2.12 2.38 2kvtA1 VAL 25 HG13 0.03 0.04 -0.02 -0.04 0.97 0.98 2kvtA1 VAL 25 HG23 0.11 0.02 -0.14 -0.04 0.95 0.90 2kvtA1 THR 26 H 0.02 0.12 0.17 -0.55 8.28 8.04 2kvtA1 THR 26 HA 0.04 0.18 0.60 -0.75 4.39 4.46 2kvtA1 THR 26 HB -0.02 -0.01 0.18 -0.04 4.32 4.43 2kvtA1 THR 26 HG23 -0.14 0.00 -0.08 -0.04 1.22 0.96 2kvtA1 TRP 27 H 0.11 0.73 0.40 -0.55 7.97 8.66 2kvtA1 TRP 27 HA 0.10 0.15 0.85 -0.75 4.62 4.97 2kvtA1 TRP 27 HB2 -0.03 -0.01 -0.16 -0.04 3.23 3.00 2kvtA1 TRP 27 HB3 0.01 -0.02 -0.14 -0.04 3.23 3.04 2kvtA1 TRP 27 HD1 -0.00 0.12 -0.48 -0.04 7.22 6.82 2kvtA1 TRP 27 HE1 0.01 -0.04 -0.15 -0.04 10.20 9.99 2kvtA1 TRP 27 HE3 0.04 -0.01 -0.28 -0.04 7.59 7.29 2kvtA1 TRP 27 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.35 2kvtA1 TRP 27 HZ3 0.00 0.06 -0.23 -0.04 7.13 6.93 2kvtA1 TRP 27 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 2kvtA1 TYR 28 H 0.43 0.61 0.24 -0.55 8.29 9.01 2kvtA1 TYR 28 HA 0.12 0.23 1.02 -0.75 4.56 5.17 2kvtA1 TYR 28 HB2 0.10 0.11 0.07 -0.04 3.06 3.30 2kvtA1 TYR 28 HB3 0.09 -0.04 -0.07 -0.04 2.98 2.92 2kvtA1 TYR 28 HD2 0.01 0.06 -0.30 -0.04 7.15 6.87 2kvtA1 TYR 28 HE2 -0.02 0.08 -0.12 -0.04 6.85 6.76 2kvtA1 GLN 29 H 0.13 0.79 0.36 -0.55 8.47 9.20 2kvtA1 GLN 29 HA 0.09 0.15 1.03 -0.75 4.36 4.88 2kvtA1 GLN 29 HB2 0.05 0.01 0.14 -0.04 2.15 2.32 2kvtA1 GLN 29 HB3 0.01 0.05 -0.07 -0.04 2.02 1.98 2kvtA1 GLN 29 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.28 2kvtA1 GLN 29 HG3 0.07 -0.03 -0.14 -0.04 2.39 2.25 2kvtA1 GLN 29 HE21 -0.06 -0.03 -0.10 -0.04 6.97 6.74 2kvtA1 GLN 29 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.55 2kvtA1 LEU 30 H 0.03 0.71 0.39 -0.55 8.37 8.95 2kvtA1 LEU 30 HA -0.03 0.21 0.98 -0.75 4.35 4.76 2kvtA1 LEU 30 HB2 0.06 -0.03 0.11 -0.04 1.64 1.75 2kvtA1 LEU 30 HB3 -0.01 -0.14 0.33 -0.04 1.64 1.78 2kvtA1 LEU 30 HG -0.16 0.00 -0.21 -0.04 1.64 1.23 2kvtA1 LEU 30 HD13 -0.05 0.11 0.02 -0.04 0.93 0.97 2kvtA1 LEU 30 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.64 2kvtA1 ARG 31 H -0.31 0.50 0.31 -0.55 8.46 8.41 2kvtA1 ARG 31 HA -0.27 0.30 0.98 -0.75 4.34 4.60 2kvtA1 ARG 31 HB2 -0.36 -0.06 -0.11 -0.04 1.90 1.32 2kvtA1 ARG 31 HB3 -0.21 0.14 -0.14 -0.04 1.80 1.55 2kvtA1 ARG 31 HG2 -0.09 0.04 -0.33 -0.04 1.67 1.26 2kvtA1 ARG 31 HG3 -0.06 -0.13 -0.52 -0.04 1.67 0.91 2kvtA1 ARG 31 HD2 0.08 -0.04 -0.15 -0.04 3.22 3.07 2kvtA1 ARG 31 HD3 0.01 0.12 -0.21 -0.04 3.22 3.10 2kvtA1 ALA 32 H -0.31 0.46 0.18 -0.55 8.40 8.19 2kvtA1 ALA 32 HA -0.41 0.03 1.04 -0.75 4.34 4.25 2kvtA1 ALA 32 HB3 -0.41 0.10 0.05 -0.04 1.41 1.11 2kvtA1 ASP 33 H 0.18 0.25 0.12 -0.55 8.40 8.41 2kvtA1 ASP 33 HA 0.05 -0.02 0.26 -0.75 4.63 4.17 2kvtA1 ASP 33 HB2 -0.34 0.09 -0.02 -0.04 2.71 2.40 2kvtA1 ASP 33 HB3 -0.14 -0.02 0.05 -0.04 2.70 2.55 2kvtA1 HIS 34 H 0.12 0.12 -0.54 -0.55 8.41 7.56 2kvtA1 HIS 34 HA 0.09 0.17 0.72 -0.75 4.63 4.86 2kvtA1 HIS 34 HB2 0.25 -0.00 0.04 -0.04 3.26 3.52 2kvtA1 HIS 34 HB3 0.16 0.02 -0.02 -0.04 3.20 3.30 2kvtA1 HIS 34 HD2 0.19 0.13 0.13 -0.04 6.97 7.38 2kvtA1 HIS 34 HE1 0.28 -0.05 -0.05 -0.04 7.75 7.88 2kvtA1 PRO 35 HA 0.13 0.08 0.37 -0.51 4.44 4.51 2kvtA1 PRO 35 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 2kvtA1 PRO 35 HB3 0.14 0.02 0.09 -0.04 2.02 2.22 2kvtA1 PRO 35 HG2 0.04 0.00 0.03 -0.04 2.03 2.06 2kvtA1 PRO 35 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 2kvtA1 PRO 35 HD2 0.05 0.10 0.26 -0.04 3.68 4.05 2kvtA1 PRO 35 HD3 0.12 0.11 0.21 -0.04 3.65 4.05 2kvtA1 LYS 36 H 0.03 0.27 -0.19 -0.55 8.42 7.97 2kvtA1 LYS 36 HA -0.01 0.27 0.76 -0.75 4.32 4.59 2kvtA1 LYS 36 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.77 2kvtA1 LYS 36 HB3 0.00 -0.07 0.02 -0.04 1.79 1.71 2kvtA1 LYS 36 HG2 0.00 0.14 -0.02 -0.04 1.46 1.54 2kvtA1 LYS 36 HG3 0.01 -0.07 -0.45 -0.04 1.46 0.91 2kvtA1 LYS 36 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2kvtA1 LYS 36 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2kvtA1 LYS 36 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2kvtA1 LYS 36 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2kvtA1 PRO 37 HA 0.10 0.20 0.08 -0.51 4.44 4.30 2kvtA1 PRO 37 HB2 0.08 0.01 -0.03 -0.04 2.28 2.30 2kvtA1 PRO 37 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2kvtA1 PRO 37 HG2 0.02 0.00 -0.02 -0.04 2.03 2.00 2kvtA1 PRO 37 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 2kvtA1 PRO 37 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 2kvtA1 PRO 37 HD3 -0.00 0.27 0.21 -0.04 3.65 4.09 2kvtA1 ASP 38 H 0.01 0.06 -0.52 -0.55 8.40 7.40 2kvtA1 ASP 38 HA 0.02 0.18 0.71 -0.75 4.63 4.78 2kvtA1 ASP 38 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2kvtA1 ASP 38 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 2kvtA1 SER 39 H -0.02 0.48 -0.27 -0.55 8.46 8.11 2kvtA1 SER 39 HA -0.02 0.00 0.45 -0.75 4.49 4.16 2kvtA1 SER 39 HB2 -0.01 -0.12 0.08 -0.04 3.95 3.86 2kvtA1 SER 39 HB3 -0.04 0.21 0.18 -0.04 3.93 4.24 2kvtA1 LEU 40 H -0.04 0.18 0.23 -0.55 8.37 8.20 2kvtA1 LEU 40 HA -0.08 0.14 0.68 -0.75 4.35 4.34 2kvtA1 LEU 40 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 2kvtA1 LEU 40 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.67 2kvtA1 LEU 40 HG -0.04 0.00 -0.40 -0.04 1.64 1.16 2kvtA1 LEU 40 HD13 -0.03 0.05 -0.10 -0.04 0.93 0.81 2kvtA1 LEU 40 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.68 2kvtA1 ILE 41 H -0.09 0.73 0.38 -0.55 8.25 8.73 2kvtA1 ILE 41 HA -0.03 0.12 0.69 -0.75 4.18 4.21 2kvtA1 ILE 41 HB -0.07 -0.05 0.15 -0.04 1.89 1.88 2kvtA1 ILE 41 HG12 -0.20 0.10 -0.02 -0.04 1.49 1.33 2kvtA1 ILE 41 HG13 -0.30 -0.02 -0.08 -0.04 1.21 0.77 2kvtA1 ILE 41 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.82 2kvtA1 ILE 41 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 2kvtA1 SER 42 H -0.04 0.26 0.28 -0.55 8.46 8.41 2kvtA1 SER 42 HA -0.07 0.13 0.60 -0.75 4.49 4.40 2kvtA1 SER 42 HB2 0.00 0.15 -0.15 -0.04 3.95 3.91 2kvtA1 SER 42 HB3 0.03 -0.05 -0.07 -0.04 3.93 3.80 2kvtA1 GLU 43 H -0.18 0.21 0.18 -0.55 8.60 8.27 2kvtA1 GLU 43 HA 0.03 0.26 1.12 -0.75 4.29 4.95 2kvtA1 GLU 43 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2kvtA1 GLU 43 HB3 0.19 0.00 -0.04 -0.04 1.99 2.11 2kvtA1 GLU 43 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 2kvtA1 GLU 43 HG3 -0.05 -0.04 -0.23 -0.04 2.34 1.98 2kvtA1 HIS 44 H 0.27 0.78 0.36 -0.55 8.41 9.27 2kvtA1 HIS 44 HA 0.14 0.19 0.82 -0.75 4.63 5.03 2kvtA1 HIS 44 HB2 0.05 0.03 -0.02 -0.04 3.26 3.28 2kvtA1 HIS 44 HB3 -0.02 -0.13 0.07 -0.04 3.20 3.07 2kvtA1 HIS 44 HD2 0.05 -0.01 0.07 -0.04 6.97 7.03 2kvtA1 HIS 44 HE1 0.03 0.02 -0.13 -0.04 7.75 7.63 2kvtA1 PRO 45 HA -0.78 0.16 0.58 -0.51 4.44 3.89 2kvtA1 PRO 45 HB2 -0.47 0.03 0.07 -0.04 2.28 1.88 2kvtA1 PRO 45 HB3 -1.34 0.05 0.13 -0.04 2.02 0.82 2kvtA1 PRO 45 HG2 -0.21 -0.01 0.06 -0.04 2.03 1.83 2kvtA1 PRO 45 HG3 -0.30 0.07 0.08 -0.04 2.03 1.85 2kvtA1 PRO 45 HD2 0.01 0.07 0.26 -0.04 3.68 3.97 2kvtA1 PRO 45 HD3 -0.18 0.19 0.18 -0.04 3.65 3.80 2kvtA1 THR 46 H -0.10 0.08 -0.22 -0.55 8.28 7.50 2kvtA1 THR 46 HA -0.20 0.27 0.91 -0.75 4.39 4.61 2kvtA1 THR 46 HB -0.17 -0.06 0.08 -0.04 4.32 4.13 2kvtA1 THR 46 HG23 -0.12 0.04 -0.08 -0.04 1.22 1.02 2kvtA1 ALA 47 H -0.50 0.23 0.13 -0.55 8.40 7.71 2kvtA1 ALA 47 HA -1.03 0.14 0.36 -0.75 4.34 3.05 2kvtA1 ALA 47 HB3 -0.33 0.04 0.07 -0.04 1.41 1.16 2kvtA1 GLN 48 H -0.21 0.11 -0.09 -0.55 8.47 7.74 2kvtA1 GLN 48 HA -0.10 0.11 0.34 -0.75 4.36 3.95 2kvtA1 GLN 48 HB2 -0.10 0.05 0.09 -0.04 2.15 2.15 2kvtA1 GLN 48 HB3 -0.12 -0.03 0.06 -0.04 2.02 1.88 2kvtA1 GLN 48 HG2 -0.07 0.05 -0.03 -0.04 2.40 2.31 2kvtA1 GLN 48 HG3 -0.09 0.01 -0.23 -0.04 2.39 2.04 2kvtA1 GLN 48 HE21 -0.07 -0.11 0.07 -0.04 6.97 6.82 2kvtA1 GLN 48 HE22 -0.04 0.07 -0.00 -0.04 7.69 7.67 2kvtA1 GLU 49 H -0.19 0.08 -0.29 -0.55 8.60 7.65 2kvtA1 GLU 49 HA -0.24 0.07 0.39 -0.75 4.29 3.76 2kvtA1 GLU 49 HB2 -0.25 0.07 0.03 -0.04 2.09 1.90 2kvtA1 GLU 49 HB3 -1.01 0.07 -0.00 -0.04 1.99 1.01 2kvtA1 GLU 49 HG2 -0.21 0.05 0.02 -0.04 2.34 2.15 2kvtA1 GLU 49 HG3 -0.17 -0.10 0.02 -0.04 2.34 2.06 2kvtA1 ALA 50 H -0.14 0.25 -0.43 -0.55 8.40 7.54 2kvtA1 ALA 50 HA 0.14 0.08 0.41 -0.75 4.34 4.21 2kvtA1 ALA 50 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 2kvtA1 MET 51 H -0.07 0.51 -0.04 -0.55 8.47 8.33 2kvtA1 MET 51 HA 0.01 0.07 0.43 -0.75 4.52 4.27 2kvtA1 MET 51 HB2 -0.04 0.05 0.13 -0.04 2.15 2.24 2kvtA1 MET 51 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 2kvtA1 MET 51 HG2 0.00 0.00 -0.01 -0.04 2.63 2.59 2kvtA1 MET 51 HG3 -0.05 0.16 0.01 -0.04 2.56 2.64 2kvtA1 MET 51 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.98 2kvtA1 ASP 52 H -0.06 0.62 -0.10 -0.55 8.40 8.31 2kvtA1 ASP 52 HA -0.02 0.04 0.44 -0.75 4.63 4.35 2kvtA1 ASP 52 HB2 -0.06 0.03 0.08 -0.04 2.71 2.72 2kvtA1 ASP 52 HB3 -0.09 0.04 0.11 -0.04 2.70 2.71 2kvtA1 ALA 53 H -0.04 0.56 -0.16 -0.55 8.40 8.21 2kvtA1 ALA 53 HA 0.05 0.01 0.40 -0.75 4.34 4.04 2kvtA1 ALA 53 HB3 0.13 0.03 0.07 -0.04 1.41 1.59 2kvtA1 LYS 54 H 0.04 0.48 -0.34 -0.55 8.42 8.04 2kvtA1 LYS 54 HA 0.06 0.02 0.40 -0.75 4.32 4.05 2kvtA1 LYS 54 HB2 0.04 0.02 0.04 -0.04 1.87 1.92 2kvtA1 LYS 54 HB3 0.04 0.19 0.17 -0.04 1.79 2.16 2kvtA1 LYS 54 HG2 0.07 0.01 -0.23 -0.04 1.46 1.27 2kvtA1 LYS 54 HG3 0.07 -0.07 -0.09 -0.04 1.46 1.34 2kvtA1 LYS 54 HD2 0.07 -0.05 -0.18 -0.04 1.69 1.49 2kvtA1 LYS 54 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 2kvtA1 LYS 54 HE2 0.08 -0.05 0.02 -0.04 2.99 2.99 2kvtA1 LYS 54 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.97 2kvtA1 LYS 55 H 0.04 0.44 -0.23 -0.55 8.42 8.11 2kvtA1 LYS 55 HA 0.05 0.02 0.49 -0.75 4.32 4.14 2kvtA1 LYS 55 HB2 0.02 0.19 0.22 -0.04 1.87 2.25 2kvtA1 LYS 55 HB3 0.02 -0.06 0.02 -0.04 1.79 1.72 2kvtA1 LYS 55 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2kvtA1 LYS 55 HG3 0.02 0.11 0.07 -0.04 1.46 1.62 2kvtA1 LYS 55 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2kvtA1 LYS 55 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 2kvtA1 LYS 55 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2kvtA1 LYS 55 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2kvtA1 ARG 56 H 0.05 0.48 -0.12 -0.55 8.46 8.32 2kvtA1 ARG 56 HA 0.03 -0.05 0.41 -0.75 4.34 3.97 2kvtA1 ARG 56 HB2 0.06 0.10 0.19 -0.04 1.90 2.21 2kvtA1 ARG 56 HB3 0.06 -0.00 -0.03 -0.04 1.80 1.79 2kvtA1 ARG 56 HG2 0.03 -0.04 -0.02 -0.04 1.67 1.60 2kvtA1 ARG 56 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 2kvtA1 ARG 56 HD2 0.01 0.23 -0.12 -0.04 3.22 3.31 2kvtA1 ARG 56 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.04 2kvtA1 TYR 57 H 0.16 0.36 -0.41 -0.55 8.29 7.85 2kvtA1 TYR 57 HA 0.01 0.06 0.57 -0.75 4.56 4.44 2kvtA1 TYR 57 HB2 0.01 -0.06 0.03 -0.04 3.06 2.99 2kvtA1 TYR 57 HB3 0.01 0.12 0.11 -0.04 2.98 3.18 2kvtA1 TYR 57 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.93 2kvtA1 TYR 57 HE2 0.04 -0.06 -0.29 -0.04 6.85 6.51 2kvtA1 GLU 58 H 0.11 0.27 -0.07 -0.55 8.60 8.37 2kvtA1 GLU 58 HA -0.10 0.15 0.54 -0.75 4.29 4.12 2kvtA1 GLU 58 HB2 0.06 -0.06 0.13 -0.04 2.09 2.18 2kvtA1 GLU 58 HB3 0.05 -0.02 0.15 -0.04 1.99 2.12 2kvtA1 GLU 58 HG2 0.27 0.09 -0.05 -0.04 2.34 2.60 2kvtA1 GLU 58 HG3 0.28 0.21 0.06 -0.04 2.34 2.85 2kvtA1 ASP 59 H 0.00 0.58 0.02 -0.55 8.40 8.46 2kvtA1 ASP 59 HA -0.01 0.08 0.57 -0.75 4.63 4.51 2kvtA1 ASP 59 HB2 -0.00 0.07 0.09 -0.04 2.71 2.83 2kvtA1 ASP 59 HB3 -0.01 -0.12 0.07 -0.04 2.70 2.60 2kvtA1 PRO 60 HA -0.04 0.17 0.25 -0.51 4.44 4.31 2kvtA1 PRO 60 HB2 -0.02 0.00 0.01 -0.04 2.28 2.24 2kvtA1 PRO 60 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2kvtA1 PRO 60 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.97 2kvtA1 PRO 60 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 2kvtA1 PRO 60 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2kvtA1 PRO 60 HD3 -0.02 0.18 0.22 -0.04 3.65 3.99 2kvtA1 ASP 61 H -0.02 -0.00 -0.76 -0.55 8.40 7.07 2kvtA1 ASP 61 HA -0.01 0.03 0.43 -0.75 4.63 4.32 2kvtA1 ASP 61 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 2kvtA1 ASP 61 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2kvtA1 LYS 62 H -0.03 0.38 -0.15 -0.55 8.42 8.05 2kvtA1 LYS 62 HA -0.02 -0.05 0.71 -0.75 4.32 4.20 2kvtA1 LYS 62 HB2 -0.02 0.17 0.21 -0.04 1.87 2.19 2kvtA1 LYS 62 HB3 -0.11 0.18 0.20 -0.04 1.79 2.02 2kvtA1 LYS 62 HG2 -0.09 -0.03 0.07 -0.04 1.46 1.37 2kvtA1 LYS 62 HG3 -0.09 0.04 -0.13 -0.04 1.46 1.24 2kvtA1 LYS 62 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 2kvtA1 LYS 62 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 2kvtA1 LYS 62 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2kvtA1 LYS 62 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 2kvtA1 GLU 63 H -0.03 0.14 0.13 -0.55 8.60 8.30 2kvtA1 GLU 63 HA -0.03 0.13 0.41 -0.75 4.29 4.05 2kvtA1 GLU 63 HB2 -0.02 -0.08 0.08 -0.04 2.09 2.03 2kvtA1 GLU 63 HB3 -0.02 0.08 0.07 -0.04 1.99 2.07 2kvtA1 GLU 63 HG2 -0.02 0.01 0.09 -0.04 2.34 2.37 2kvtA1 GLU 63 HG3 -0.03 -0.00 -0.26 -0.04 2.34 2.01 2kvtA1 LEU 64 H -0.01 0.11 0.11 -0.55 8.37 8.04 2kvtA1 LEU 64 HA 0.05 0.07 0.48 -0.75 4.35 4.20 2kvtA1 LEU 64 HB2 0.02 -0.01 0.22 -0.04 1.64 1.83 2kvtA1 LEU 64 HB3 0.10 -0.05 0.08 -0.04 1.64 1.73 2kvtA1 LEU 64 HG 0.05 0.05 0.05 -0.04 1.64 1.75 2kvtA1 LEU 64 HD13 -0.01 0.01 0.08 -0.04 0.93 0.96 2kvtA1 LEU 64 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 2kvtA1 GLU 65 H -0.04 0.24 0.22 -0.55 8.60 8.48 2kvtA1 GLU 65 HA -0.08 0.13 0.45 -0.75 4.29 4.04 2kvtA1 GLU 65 HB2 -0.06 0.14 0.03 -0.04 2.09 2.17 2kvtA1 GLU 65 HB3 -0.11 -0.00 0.08 -0.04 1.99 1.92 2kvtA1 GLU 65 HG2 -0.07 -0.06 0.14 -0.04 2.34 2.31 2kvtA1 GLU 65 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.25 2kvtA1 HIS 66 H 0.10 0.05 -0.44 -0.55 8.41 7.57 2kvtA1 HIS 66 HA 0.03 0.07 0.62 -0.75 4.63 4.60 2kvtA1 HIS 66 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.25 2kvtA1 HIS 66 HB3 -0.01 0.02 -0.04 -0.04 3.20 3.13 2kvtA1 HIS 66 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.86 2kvtA1 HIS 66 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2kvtA1 HIS 67 H 0.22 0.15 0.14 -0.55 8.41 8.38 2kvtA1 HIS 67 HA 0.08 0.05 0.28 -0.75 4.63 4.28 2kvtA1 HIS 67 HB2 0.00 0.00 0.11 -0.04 3.26 3.34 2kvtA1 HIS 67 HB3 0.05 -0.13 -0.10 -0.04 3.20 2.98 2kvtA1 HIS 67 HD2 0.03 -0.07 -0.02 -0.04 6.97 6.86 2kvtA1 HIS 67 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 2kvtA1 HIS 68 H 0.19 0.15 0.17 -0.55 8.41 8.38 2kvtA1 HIS 68 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2kvtA1 HIS 68 HB2 0.04 0.09 0.14 -0.04 3.26 3.49 2kvtA1 HIS 68 HB3 0.08 -0.05 0.18 -0.04 3.20 3.37 2kvtA1 HIS 68 HD2 0.04 0.00 0.01 -0.04 6.97 6.97 2kvtA1 HIS 68 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 2kvtA1 HIS 69 H -0.02 0.17 0.21 -0.55 8.41 8.23 2kvtA1 HIS 69 HA -0.07 0.03 0.33 -0.75 4.63 4.16 2kvtA1 HIS 69 HB2 -0.50 -0.04 -0.07 -0.04 3.26 2.62 2kvtA1 HIS 69 HB3 -0.41 0.13 -0.10 -0.04 3.20 2.77 2kvtA1 HIS 69 HD2 -0.02 0.02 0.04 -0.04 6.97 6.96 2kvtA1 HIS 69 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2kvtA1 HIS 70 H -0.13 0.37 -0.28 -0.55 8.41 7.82 2kvtA1 HIS 70 HA 0.02 0.00 0.20 -0.75 4.63 4.10 2kvtA1 HIS 70 HB2 -0.16 0.25 0.03 -0.04 3.26 3.33 2kvtA1 HIS 70 HB3 -0.06 -0.02 0.20 -0.04 3.20 3.28 2kvtA1 HIS 70 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 2kvtA1 HIS 70 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.59 2kvtA1 HIS 71 H 0.20 0.26 -0.64 -0.55 8.41 7.69 2kvtA1 HIS 71 HA 0.08 0.20 0.60 -0.75 4.63 4.76 2kvtA1 HIS 71 HB2 0.10 0.06 -0.07 -0.04 3.26 3.31 2kvtA1 HIS 71 HB3 0.15 0.03 0.04 -0.04 3.20 3.38 2kvtA1 HIS 71 HD2 0.13 -0.03 0.01 -0.04 6.97 7.04 2kvtA1 HIS 71 HE1 0.06 -0.02 0.00 -0.04 7.75 7.74