============================================================================= 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 -11.171 -14.022 -5.158 -99.200 -91.000 TYR 12 0.840 -2.375 -6.938 3.355 -99.200 -91.000 TRP 27 1.040 7.862 6.206 -0.980 -99.200 -91.000 TRP6 27 1.020 6.635 7.113 -2.779 -99.200 -91.000 TYR 28 0.840 2.090 5.713 4.769 -99.200 -91.000 HIS 34 0.900 -6.834 -15.459 -1.662 -99.200 -91.000 HIS 44 0.900 -1.449 5.777 -4.233 -99.200 -91.000 TYR 57 0.840 -8.731 -5.115 -4.209 -99.200 -91.000 HIS 66 0.900 -1.363 -9.545 -11.937 -99.200 -91.000 HIS 67 0.900 -7.373 -11.596 -17.699 -99.200 -91.000 HIS 68 0.900 -1.965 -12.303 -19.124 -99.200 -91.000 HIS 69 0.900 -2.781 -19.000 -13.942 -99.200 -91.000 HIS 70 0.900 3.800 -13.795 -14.924 -99.200 -91.000 HIS 71 0.900 6.546 -22.922 -11.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA11 MET 1 HA -0.01 -0.02 0.19 -0.75 4.52 3.93 2kvtA11 MET 1 HB2 -0.00 -0.05 -0.02 -0.04 2.15 2.04 2kvtA11 MET 1 HB3 -0.00 0.04 -0.09 -0.04 2.03 1.94 2kvtA11 MET 1 HG2 -0.00 0.00 0.02 -0.04 2.63 2.61 2kvtA11 MET 1 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 2kvtA11 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 2kvtA11 PRO 2 HA -0.01 0.03 0.34 -0.51 4.44 4.29 2kvtA11 PRO 2 HB2 -0.00 -0.01 0.12 -0.04 2.28 2.35 2kvtA11 PRO 2 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 2kvtA11 PRO 2 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2kvtA11 PRO 2 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2kvtA11 PRO 2 HD2 -0.00 0.07 0.12 -0.04 3.68 3.83 2kvtA11 PRO 2 HD3 -0.01 0.11 0.15 -0.04 3.65 3.87 2kvtA11 THR 3 H -0.01 0.18 0.28 -0.55 8.28 8.18 2kvtA11 THR 3 HA -0.00 0.07 0.76 -0.75 4.39 4.47 2kvtA11 THR 3 HB -0.01 -0.03 0.13 -0.04 4.32 4.38 2kvtA11 THR 3 HG23 -0.00 -0.02 -0.21 -0.04 1.22 0.95 2kvtA11 LYS 4 H 0.00 0.12 0.10 -0.55 8.42 8.08 2kvtA11 LYS 4 HA 0.01 0.19 0.58 -0.75 4.32 4.35 2kvtA11 LYS 4 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 2kvtA11 LYS 4 HB3 0.02 0.03 -0.03 -0.04 1.79 1.77 2kvtA11 LYS 4 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2kvtA11 LYS 4 HG3 0.01 0.04 -0.11 -0.04 1.46 1.37 2kvtA11 LYS 4 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2kvtA11 LYS 4 HD3 0.01 -0.07 0.07 -0.04 1.68 1.64 2kvtA11 LYS 4 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 2kvtA11 LYS 4 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 2kvtA11 PRO 5 HA 0.02 0.13 0.69 -0.51 4.44 4.77 2kvtA11 PRO 5 HB2 0.01 0.05 -0.09 -0.04 2.28 2.21 2kvtA11 PRO 5 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 2kvtA11 PRO 5 HG2 0.00 0.01 0.01 -0.04 2.03 2.00 2kvtA11 PRO 5 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2kvtA11 PRO 5 HD2 0.03 0.04 0.25 -0.04 3.68 3.95 2kvtA11 PRO 5 HD3 0.00 0.52 0.35 -0.04 3.65 4.48 2kvtA11 PRO 6 HA 0.06 0.01 0.37 -0.51 4.44 4.37 2kvtA11 PRO 6 HB2 0.05 0.01 0.21 -0.04 2.28 2.51 2kvtA11 PRO 6 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 2kvtA11 PRO 6 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 2kvtA11 PRO 6 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2kvtA11 PRO 6 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 2kvtA11 PRO 6 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 2kvtA11 TYR 7 H 0.12 0.21 0.18 -0.55 8.29 8.25 2kvtA11 TYR 7 HA 0.04 0.13 0.57 -0.75 4.56 4.54 2kvtA11 TYR 7 HB2 -0.01 0.03 -0.23 -0.04 3.06 2.81 2kvtA11 TYR 7 HB3 0.00 0.04 0.10 -0.04 2.98 3.09 2kvtA11 TYR 7 HD2 -0.04 0.04 0.02 -0.04 7.15 7.13 2kvtA11 TYR 7 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.65 2kvtA11 PRO 8 HA -0.05 0.09 0.49 -0.51 4.44 4.46 2kvtA11 PRO 8 HB2 -0.01 -0.02 0.11 -0.04 2.28 2.31 2kvtA11 PRO 8 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 2kvtA11 PRO 8 HG2 0.02 0.03 0.03 -0.04 2.03 2.08 2kvtA11 PRO 8 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 2kvtA11 PRO 8 HD2 0.04 0.12 0.06 -0.04 3.68 3.85 2kvtA11 PRO 8 HD3 0.06 0.10 -0.24 -0.04 3.65 3.53 2kvtA11 ARG 9 H -0.13 0.26 0.19 -0.55 8.46 8.23 2kvtA11 ARG 9 HA -0.10 0.05 0.60 -0.75 4.34 4.14 2kvtA11 ARG 9 HB2 -0.19 0.06 0.20 -0.04 1.90 1.92 2kvtA11 ARG 9 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 2kvtA11 ARG 9 HG2 -0.34 -0.02 -0.07 -0.04 1.67 1.20 2kvtA11 ARG 9 HG3 -0.15 0.11 0.13 -0.04 1.67 1.71 2kvtA11 ARG 9 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.09 2kvtA11 ARG 9 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 2kvtA11 GLU 10 H 0.02 0.33 0.15 -0.55 8.60 8.55 2kvtA11 GLU 10 HA 0.10 0.11 0.64 -0.75 4.29 4.39 2kvtA11 GLU 10 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 2kvtA11 GLU 10 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 2kvtA11 GLU 10 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 2kvtA11 GLU 10 HG3 -0.00 0.17 -0.10 -0.04 2.34 2.37 2kvtA11 ALA 11 H 0.13 0.18 0.22 -0.55 8.40 8.39 2kvtA11 ALA 11 HA -0.10 0.23 0.98 -0.75 4.34 4.70 2kvtA11 ALA 11 HB3 -0.11 0.00 0.02 -0.04 1.41 1.28 2kvtA11 TYR 12 H -0.36 0.84 0.39 -0.55 8.29 8.61 2kvtA11 TYR 12 HA 0.00 0.07 0.77 -0.75 4.56 4.66 2kvtA11 TYR 12 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 2kvtA11 TYR 12 HB3 -0.01 0.03 -0.15 -0.04 2.98 2.81 2kvtA11 TYR 12 HD2 -0.02 -0.02 -0.29 -0.04 7.15 6.78 2kvtA11 TYR 12 HE2 -0.03 -0.02 -0.28 -0.04 6.85 6.47 2kvtA11 ILE 13 H 0.14 0.12 0.17 -0.55 8.25 8.13 2kvtA11 ILE 13 HA 0.03 0.28 0.87 -0.75 4.18 4.62 2kvtA11 ILE 13 HB 0.10 -0.03 0.09 -0.04 1.89 2.01 2kvtA11 ILE 13 HG12 0.05 0.05 -0.19 -0.04 1.49 1.35 2kvtA11 ILE 13 HG13 0.05 -0.03 -0.10 -0.04 1.21 1.09 2kvtA11 ILE 13 HG23 0.18 -0.02 -0.19 -0.04 0.93 0.87 2kvtA11 ILE 13 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 2kvtA11 VAL 14 H 0.07 0.72 0.39 -0.55 8.24 8.88 2kvtA11 VAL 14 HA 0.11 0.13 0.93 -0.75 4.13 4.55 2kvtA11 VAL 14 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 2kvtA11 VAL 14 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 2kvtA11 VAL 14 HG23 0.18 0.02 -0.18 -0.04 0.95 0.93 2kvtA11 THR 15 H 0.04 0.17 0.15 -0.55 8.28 8.10 2kvtA11 THR 15 HA -0.16 0.22 0.90 -0.75 4.39 4.61 2kvtA11 THR 15 HB -0.18 0.05 0.00 -0.04 4.32 4.15 2kvtA11 THR 15 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 2kvtA11 ILE 16 H -0.08 0.75 0.41 -0.55 8.25 8.77 2kvtA11 ILE 16 HA -0.01 0.18 0.88 -0.75 4.18 4.48 2kvtA11 ILE 16 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 2kvtA11 ILE 16 HG12 0.07 0.10 -0.07 -0.04 1.49 1.55 2kvtA11 ILE 16 HG13 0.10 -0.08 -0.31 -0.04 1.21 0.88 2kvtA11 ILE 16 HG23 0.00 0.01 -0.23 -0.04 0.93 0.67 2kvtA11 ILE 16 HD13 -0.04 -0.00 -0.14 -0.04 0.88 0.66 2kvtA11 GLU 17 H 0.01 0.21 0.16 -0.55 8.60 8.44 2kvtA11 GLU 17 HA 0.08 0.27 0.94 -0.75 4.29 4.83 2kvtA11 GLU 17 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 2kvtA11 GLU 17 HB3 0.03 0.02 -0.11 -0.04 1.99 1.90 2kvtA11 GLU 17 HG2 0.00 0.03 -0.18 -0.04 2.34 2.14 2kvtA11 GLU 17 HG3 -0.01 -0.06 -0.43 -0.04 2.34 1.80 2kvtA11 LYS 18 H 0.17 0.55 0.30 -0.55 8.42 8.88 2kvtA11 LYS 18 HA 0.00 0.21 0.92 -0.75 4.32 4.70 2kvtA11 LYS 18 HB2 0.14 0.01 0.05 -0.04 1.87 2.03 2kvtA11 LYS 18 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.74 2kvtA11 LYS 18 HG2 -0.13 0.07 -0.12 -0.04 1.46 1.24 2kvtA11 LYS 18 HG3 -0.04 -0.04 -0.28 -0.04 1.46 1.05 2kvtA11 LYS 18 HD2 -1.16 -0.01 -0.09 -0.04 1.69 0.39 2kvtA11 LYS 18 HD3 -0.43 0.01 -0.05 -0.04 1.68 1.17 2kvtA11 LYS 18 HE2 -0.33 0.03 -0.10 -0.04 2.99 2.55 2kvtA11 LYS 18 HE3 -0.54 -0.03 -0.14 -0.04 2.99 2.24 2kvtA11 GLY 19 H -0.00 0.16 0.14 -0.55 8.43 8.18 2kvtA11 GLY 19 HA2 0.02 0.01 0.31 -0.51 4.01 3.83 2kvtA11 GLY 19 HA3 0.04 0.15 0.85 -0.51 4.01 4.53 2kvtA11 LYS 20 H 0.02 0.25 0.14 -0.55 8.42 8.28 2kvtA11 LYS 20 HA 0.01 0.14 0.59 -0.75 4.32 4.30 2kvtA11 LYS 20 HB2 0.01 0.08 0.06 -0.04 1.87 1.99 2kvtA11 LYS 20 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 2kvtA11 LYS 20 HG2 0.01 0.02 -0.03 -0.04 1.46 1.41 2kvtA11 LYS 20 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.32 2kvtA11 LYS 20 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2kvtA11 LYS 20 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2kvtA11 LYS 20 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2kvtA11 LYS 20 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2kvtA11 PRO 21 HA 0.00 0.02 0.24 -0.51 4.44 4.19 2kvtA11 PRO 21 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2kvtA11 PRO 21 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2kvtA11 PRO 21 HG2 0.00 0.02 0.10 -0.04 2.03 2.10 2kvtA11 PRO 21 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2kvtA11 PRO 21 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2kvtA11 PRO 21 HD3 0.00 0.16 0.16 -0.04 3.65 3.94 2kvtA11 GLY 22 H 0.01 0.13 0.05 -0.55 8.43 8.06 2kvtA11 GLY 22 HA2 0.00 -0.00 0.40 -0.51 4.01 3.90 2kvtA11 GLY 22 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 2kvtA11 GLN 23 H 0.01 0.56 -0.25 -0.55 8.47 8.25 2kvtA11 GLN 23 HA 0.01 0.08 0.55 -0.75 4.36 4.25 2kvtA11 GLN 23 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2kvtA11 GLN 23 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2kvtA11 GLN 23 HG2 0.01 0.06 0.07 -0.04 2.40 2.49 2kvtA11 GLN 23 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2kvtA11 GLN 23 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 2kvtA11 GLN 23 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2kvtA11 THR 24 H 0.02 0.41 0.05 -0.55 8.28 8.20 2kvtA11 THR 24 HA 0.04 0.19 0.78 -0.75 4.39 4.64 2kvtA11 THR 24 HB 0.05 -0.03 -0.01 -0.04 4.32 4.29 2kvtA11 THR 24 HG23 0.02 -0.01 -0.43 -0.04 1.22 0.76 2kvtA11 VAL 25 H 0.11 0.60 0.32 -0.55 8.24 8.72 2kvtA11 VAL 25 HA 0.01 0.16 0.91 -0.75 4.13 4.47 2kvtA11 VAL 25 HB 0.35 -0.05 0.10 -0.04 2.12 2.48 2kvtA11 VAL 25 HG13 -0.20 0.01 -0.12 -0.04 0.97 0.61 2kvtA11 VAL 25 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 2kvtA11 THR 26 H -0.07 0.16 0.13 -0.55 8.28 7.95 2kvtA11 THR 26 HA -0.02 0.26 0.77 -0.75 4.39 4.65 2kvtA11 THR 26 HB -0.11 -0.03 0.19 -0.04 4.32 4.32 2kvtA11 THR 26 HG23 -0.34 0.01 -0.11 -0.04 1.22 0.74 2kvtA11 TRP 27 H 0.13 0.54 0.31 -0.55 7.97 8.41 2kvtA11 TRP 27 HA -0.02 0.16 0.87 -0.75 4.62 4.88 2kvtA11 TRP 27 HB2 -0.07 -0.02 -0.05 -0.04 3.23 3.05 2kvtA11 TRP 27 HB3 -0.02 -0.01 -0.13 -0.04 3.23 3.03 2kvtA11 TRP 27 HD1 -0.04 0.21 -0.18 -0.04 7.22 7.18 2kvtA11 TRP 27 HE1 -0.01 -0.02 -0.11 -0.04 10.20 10.02 2kvtA11 TRP 27 HE3 0.02 -0.02 -0.40 -0.04 7.59 7.16 2kvtA11 TRP 27 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.35 2kvtA11 TRP 27 HZ3 0.01 0.04 -0.16 -0.04 7.13 6.98 2kvtA11 TRP 27 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 2kvtA11 TYR 28 H 0.37 0.63 0.26 -0.55 8.29 8.99 2kvtA11 TYR 28 HA 0.09 0.27 1.02 -0.75 4.56 5.19 2kvtA11 TYR 28 HB2 0.09 0.06 0.01 -0.04 3.06 3.18 2kvtA11 TYR 28 HB3 0.06 -0.02 -0.07 -0.04 2.98 2.91 2kvtA11 TYR 28 HD2 -0.00 0.05 -0.27 -0.04 7.15 6.89 2kvtA11 TYR 28 HE2 -0.04 0.11 -0.08 -0.04 6.85 6.80 2kvtA11 GLN 29 H 0.11 0.76 0.36 -0.55 8.47 9.15 2kvtA11 GLN 29 HA 0.07 0.18 1.02 -0.75 4.36 4.87 2kvtA11 GLN 29 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 2kvtA11 GLN 29 HB3 -0.02 0.06 -0.05 -0.04 2.02 1.97 2kvtA11 GLN 29 HG2 0.01 -0.03 -0.13 -0.04 2.40 2.21 2kvtA11 GLN 29 HG3 0.05 -0.01 -0.14 -0.04 2.39 2.24 2kvtA11 GLN 29 HE21 -0.08 -0.04 -0.12 -0.04 6.97 6.69 2kvtA11 GLN 29 HE22 -0.06 0.01 -0.08 -0.04 7.69 7.52 2kvtA11 LEU 30 H 0.01 0.63 0.37 -0.55 8.37 8.83 2kvtA11 LEU 30 HA -0.09 0.22 0.97 -0.75 4.35 4.69 2kvtA11 LEU 30 HB2 0.02 -0.03 0.10 -0.04 1.64 1.69 2kvtA11 LEU 30 HB3 -0.04 -0.11 0.26 -0.04 1.64 1.71 2kvtA11 LEU 30 HG -0.22 0.03 -0.24 -0.04 1.64 1.16 2kvtA11 LEU 30 HD13 -0.08 0.06 -0.12 -0.04 0.93 0.75 2kvtA11 LEU 30 HD23 -0.05 -0.00 -0.20 -0.04 0.89 0.60 2kvtA11 ARG 31 H -0.41 0.72 0.40 -0.55 8.46 8.62 2kvtA11 ARG 31 HA -0.27 0.23 1.11 -0.75 4.34 4.66 2kvtA11 ARG 31 HB2 -0.95 -0.05 0.01 -0.04 1.90 0.87 2kvtA11 ARG 31 HB3 -0.25 0.23 -0.02 -0.04 1.80 1.72 2kvtA11 ARG 31 HG2 -0.13 -0.07 -0.34 -0.04 1.67 1.09 2kvtA11 ARG 31 HG3 -0.18 0.01 -0.15 -0.04 1.67 1.31 2kvtA11 ARG 31 HD2 -0.01 -0.11 -0.10 -0.04 3.22 2.96 2kvtA11 ARG 31 HD3 0.04 0.01 -0.09 -0.04 3.22 3.14 2kvtA11 ALA 32 H -0.21 0.50 0.22 -0.55 8.40 8.35 2kvtA11 ALA 32 HA -0.19 0.19 1.06 -0.75 4.34 4.65 2kvtA11 ALA 32 HB3 -0.20 -0.02 -0.04 -0.04 1.41 1.12 2kvtA11 ASP 33 H 0.06 0.53 0.27 -0.55 8.40 8.71 2kvtA11 ASP 33 HA 0.04 0.02 0.38 -0.75 4.63 4.32 2kvtA11 ASP 33 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 2kvtA11 ASP 33 HB3 -0.09 -0.06 0.20 -0.04 2.70 2.71 2kvtA11 HIS 34 H 0.06 0.11 -0.11 -0.55 8.41 7.92 2kvtA11 HIS 34 HA 0.09 0.21 0.19 -0.75 4.63 4.37 2kvtA11 HIS 34 HB2 -0.08 -0.03 -0.10 -0.04 3.26 3.01 2kvtA11 HIS 34 HB3 0.27 -0.02 -0.02 -0.04 3.20 3.39 2kvtA11 HIS 34 HD2 -0.09 0.02 -0.13 -0.04 6.97 6.73 2kvtA11 HIS 34 HE1 0.06 -0.07 0.04 -0.04 7.75 7.74 2kvtA11 PRO 35 HA 0.25 0.08 0.32 -0.51 4.44 4.58 2kvtA11 PRO 35 HB2 0.09 0.03 -0.02 -0.04 2.28 2.35 2kvtA11 PRO 35 HB3 0.09 0.03 0.09 -0.04 2.02 2.18 2kvtA11 PRO 35 HG2 0.09 -0.06 0.11 -0.04 2.03 2.13 2kvtA11 PRO 35 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2kvtA11 PRO 35 HD2 0.10 0.16 0.29 -0.04 3.68 4.19 2kvtA11 PRO 35 HD3 0.13 0.06 0.19 -0.04 3.65 3.98 2kvtA11 LYS 36 H 0.13 0.16 0.01 -0.55 8.42 8.16 2kvtA11 LYS 36 HA 0.13 0.30 0.96 -0.75 4.32 4.96 2kvtA11 LYS 36 HB2 0.09 -0.04 0.04 -0.04 1.87 1.92 2kvtA11 LYS 36 HB3 0.07 -0.05 0.07 -0.04 1.79 1.85 2kvtA11 LYS 36 HG2 0.09 0.10 -0.03 -0.04 1.46 1.57 2kvtA11 LYS 36 HG3 0.09 -0.05 -0.13 -0.04 1.46 1.33 2kvtA11 LYS 36 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 2kvtA11 LYS 36 HD3 0.06 -0.00 0.01 -0.04 1.68 1.70 2kvtA11 LYS 36 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.01 2kvtA11 LYS 36 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 2kvtA11 PRO 37 HA 0.09 0.37 0.46 -0.51 4.44 4.85 2kvtA11 PRO 37 HB2 0.08 -0.01 -0.01 -0.04 2.28 2.29 2kvtA11 PRO 37 HB3 0.02 0.06 0.13 -0.04 2.02 2.20 2kvtA11 PRO 37 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 2kvtA11 PRO 37 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2kvtA11 PRO 37 HD2 0.06 0.00 0.25 -0.04 3.68 3.96 2kvtA11 PRO 37 HD3 0.05 0.26 0.25 -0.04 3.65 4.16 2kvtA11 ASP 38 H 0.06 0.04 -0.31 -0.55 8.40 7.64 2kvtA11 ASP 38 HA 0.04 0.11 0.40 -0.75 4.63 4.43 2kvtA11 ASP 38 HB2 0.03 -0.02 0.03 -0.04 2.71 2.71 2kvtA11 ASP 38 HB3 0.04 -0.02 -0.04 -0.04 2.70 2.63 2kvtA11 SER 39 H 0.04 0.35 -0.66 -0.55 8.46 7.64 2kvtA11 SER 39 HA 0.05 -0.08 0.22 -0.75 4.49 3.93 2kvtA11 SER 39 HB2 0.07 0.01 -0.08 -0.04 3.95 3.90 2kvtA11 SER 39 HB3 0.08 -0.10 0.00 -0.04 3.93 3.87 2kvtA11 LEU 40 H 0.00 0.09 0.18 -0.55 8.37 8.09 2kvtA11 LEU 40 HA -0.08 0.16 0.87 -0.75 4.35 4.54 2kvtA11 LEU 40 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 2kvtA11 LEU 40 HB3 -0.04 -0.03 0.13 -0.04 1.64 1.66 2kvtA11 LEU 40 HG -0.06 -0.00 -0.41 -0.04 1.64 1.13 2kvtA11 LEU 40 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.75 2kvtA11 LEU 40 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.65 2kvtA11 ILE 41 H -0.11 0.70 0.37 -0.55 8.25 8.66 2kvtA11 ILE 41 HA -0.02 0.11 0.63 -0.75 4.18 4.15 2kvtA11 ILE 41 HB -0.12 0.00 0.18 -0.04 1.89 1.92 2kvtA11 ILE 41 HG12 -0.25 0.06 -0.07 -0.04 1.49 1.19 2kvtA11 ILE 41 HG13 -0.51 -0.04 -0.12 -0.04 1.21 0.50 2kvtA11 ILE 41 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.78 2kvtA11 ILE 41 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.64 2kvtA11 SER 42 H -0.05 0.28 0.25 -0.55 8.46 8.39 2kvtA11 SER 42 HA -0.07 0.10 0.41 -0.75 4.49 4.18 2kvtA11 SER 42 HB2 -0.00 0.22 -0.09 -0.04 3.95 4.04 2kvtA11 SER 42 HB3 0.03 -0.06 -0.12 -0.04 3.93 3.74 2kvtA11 GLU 43 H -0.19 0.21 0.16 -0.55 8.60 8.23 2kvtA11 GLU 43 HA 0.03 0.23 1.01 -0.75 4.29 4.80 2kvtA11 GLU 43 HB2 -0.13 -0.00 0.06 -0.04 2.09 1.98 2kvtA11 GLU 43 HB3 0.04 -0.00 -0.07 -0.04 1.99 1.91 2kvtA11 GLU 43 HG2 -0.04 0.03 -0.14 -0.04 2.34 2.14 2kvtA11 GLU 43 HG3 -0.09 -0.05 -0.24 -0.04 2.34 1.92 2kvtA11 HIS 44 H 0.29 0.67 0.32 -0.55 8.41 9.14 2kvtA11 HIS 44 HA 0.31 0.19 0.75 -0.75 4.63 5.12 2kvtA11 HIS 44 HB2 0.10 0.05 0.03 -0.04 3.26 3.40 2kvtA11 HIS 44 HB3 0.06 -0.13 0.11 -0.04 3.20 3.20 2kvtA11 HIS 44 HD2 0.09 -0.02 0.08 -0.04 6.97 7.07 2kvtA11 HIS 44 HE1 0.04 0.03 -0.15 -0.04 7.75 7.63 2kvtA11 PRO 45 HA -0.68 0.14 0.52 -0.51 4.44 3.91 2kvtA11 PRO 45 HB2 -0.44 0.04 0.10 -0.04 2.28 1.94 2kvtA11 PRO 45 HB3 -1.32 0.04 0.10 -0.04 2.02 0.80 2kvtA11 PRO 45 HG2 -0.12 0.00 0.02 -0.04 2.03 1.90 2kvtA11 PRO 45 HG3 -0.16 0.07 0.07 -0.04 2.03 1.97 2kvtA11 PRO 45 HD2 0.16 0.08 0.24 -0.04 3.68 4.11 2kvtA11 PRO 45 HD3 0.20 0.19 0.18 -0.04 3.65 4.18 2kvtA11 THR 46 H 0.04 0.09 -0.34 -0.55 8.28 7.52 2kvtA11 THR 46 HA -0.16 0.26 0.91 -0.75 4.39 4.64 2kvtA11 THR 46 HB -0.14 -0.06 0.10 -0.04 4.32 4.19 2kvtA11 THR 46 HG23 -0.08 0.05 -0.12 -0.04 1.22 1.03 2kvtA11 ALA 47 H -0.59 0.25 0.13 -0.55 8.40 7.64 2kvtA11 ALA 47 HA -0.50 0.14 0.44 -0.75 4.34 3.67 2kvtA11 ALA 47 HB3 -0.50 0.04 0.06 -0.04 1.41 0.98 2kvtA11 GLN 48 H -0.19 0.08 -0.12 -0.55 8.47 7.69 2kvtA11 GLN 48 HA -0.09 0.12 0.36 -0.75 4.36 3.99 2kvtA11 GLN 48 HB2 -0.10 0.02 0.10 -0.04 2.15 2.14 2kvtA11 GLN 48 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 2kvtA11 GLN 48 HG2 -0.06 0.02 0.03 -0.04 2.40 2.35 2kvtA11 GLN 48 HG3 -0.06 0.04 -0.00 -0.04 2.39 2.33 2kvtA11 GLN 48 HE21 -0.06 0.04 -0.10 -0.04 6.97 6.82 2kvtA11 GLN 48 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.54 2kvtA11 GLU 49 H -0.13 0.08 -0.23 -0.55 8.60 7.77 2kvtA11 GLU 49 HA -0.18 0.08 0.39 -0.75 4.29 3.82 2kvtA11 GLU 49 HB2 -0.19 0.06 0.07 -0.04 2.09 1.98 2kvtA11 GLU 49 HB3 -0.84 0.08 -0.01 -0.04 1.99 1.17 2kvtA11 GLU 49 HG2 -0.18 0.05 0.02 -0.04 2.34 2.20 2kvtA11 GLU 49 HG3 -0.12 -0.10 0.04 -0.04 2.34 2.12 2kvtA11 ALA 50 H -0.06 0.26 -0.34 -0.55 8.40 7.71 2kvtA11 ALA 50 HA 0.12 0.06 0.36 -0.75 4.34 4.12 2kvtA11 ALA 50 HB3 0.07 0.05 0.00 -0.04 1.41 1.50 2kvtA11 MET 51 H -0.05 0.52 -0.19 -0.55 8.47 8.20 2kvtA11 MET 51 HA -0.00 0.04 0.51 -0.75 4.52 4.32 2kvtA11 MET 51 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 2kvtA11 MET 51 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.97 2kvtA11 MET 51 HG2 -0.02 -0.02 0.00 -0.04 2.63 2.56 2kvtA11 MET 51 HG3 -0.06 0.26 0.03 -0.04 2.56 2.76 2kvtA11 MET 51 HE3 -0.05 -0.02 -0.06 -0.04 2.10 1.93 2kvtA11 ASP 52 H -0.05 0.61 -0.04 -0.55 8.40 8.37 2kvtA11 ASP 52 HA -0.01 0.01 0.41 -0.75 4.63 4.28 2kvtA11 ASP 52 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.69 2kvtA11 ASP 52 HB3 -0.08 0.12 0.18 -0.04 2.70 2.88 2kvtA11 ALA 53 H -0.02 0.51 -0.24 -0.55 8.40 8.11 2kvtA11 ALA 53 HA 0.05 0.08 0.48 -0.75 4.34 4.20 2kvtA11 ALA 53 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2kvtA11 LYS 54 H 0.03 0.43 -0.22 -0.55 8.42 8.11 2kvtA11 LYS 54 HA 0.05 0.01 0.39 -0.75 4.32 4.01 2kvtA11 LYS 54 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 2kvtA11 LYS 54 HB3 0.03 0.09 0.22 -0.04 1.79 2.08 2kvtA11 LYS 54 HG2 0.06 -0.01 -0.18 -0.04 1.46 1.29 2kvtA11 LYS 54 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 2kvtA11 LYS 54 HD2 0.04 -0.08 -0.08 -0.04 1.69 1.53 2kvtA11 LYS 54 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 2kvtA11 LYS 54 HE2 0.07 0.48 0.09 -0.04 2.99 3.59 2kvtA11 LYS 54 HE3 0.05 -0.09 0.04 -0.04 2.99 2.95 2kvtA11 LYS 55 H 0.04 0.66 -0.10 -0.55 8.42 8.47 2kvtA11 LYS 55 HA 0.05 0.01 0.40 -0.75 4.32 4.02 2kvtA11 LYS 55 HB2 0.02 0.10 0.13 -0.04 1.87 2.07 2kvtA11 LYS 55 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 2kvtA11 LYS 55 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 2kvtA11 LYS 55 HG3 0.02 0.32 0.10 -0.04 1.46 1.85 2kvtA11 LYS 55 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2kvtA11 LYS 55 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2kvtA11 LYS 55 HE2 -0.01 -0.05 -0.17 -0.04 2.99 2.72 2kvtA11 LYS 55 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2kvtA11 ARG 56 H 0.05 0.40 -0.20 -0.55 8.46 8.16 2kvtA11 ARG 56 HA 0.03 0.04 0.36 -0.75 4.34 4.02 2kvtA11 ARG 56 HB2 0.04 0.07 0.17 -0.04 1.90 2.13 2kvtA11 ARG 56 HB3 0.07 0.08 0.08 -0.04 1.80 1.99 2kvtA11 ARG 56 HG2 0.04 -0.08 0.11 -0.04 1.67 1.69 2kvtA11 ARG 56 HG3 0.03 -0.05 0.07 -0.04 1.67 1.67 2kvtA11 ARG 56 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 2kvtA11 ARG 56 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 2kvtA11 TYR 57 H 0.17 0.33 -0.47 -0.55 8.29 7.77 2kvtA11 TYR 57 HA 0.02 -0.02 0.56 -0.75 4.56 4.38 2kvtA11 TYR 57 HB2 0.02 -0.01 0.06 -0.04 3.06 3.10 2kvtA11 TYR 57 HB3 0.01 0.09 0.17 -0.04 2.98 3.21 2kvtA11 TYR 57 HD2 0.02 -0.03 -0.07 -0.04 7.15 7.02 2kvtA11 TYR 57 HE2 0.01 -0.01 -0.24 -0.04 6.85 6.57 2kvtA11 GLU 58 H 0.17 0.54 0.06 -0.55 8.60 8.82 2kvtA11 GLU 58 HA -0.03 0.09 0.42 -0.75 4.29 4.01 2kvtA11 GLU 58 HB2 0.06 0.01 0.14 -0.04 2.09 2.25 2kvtA11 GLU 58 HB3 0.05 -0.08 0.10 -0.04 1.99 2.01 2kvtA11 GLU 58 HG2 0.19 0.05 0.18 -0.04 2.34 2.72 2kvtA11 GLU 58 HG3 0.21 0.23 0.20 -0.04 2.34 2.95 2kvtA11 ASP 59 H 0.02 0.54 -0.18 -0.55 8.40 8.23 2kvtA11 ASP 59 HA -0.01 0.13 0.85 -0.75 4.63 4.84 2kvtA11 ASP 59 HB2 0.01 0.07 0.09 -0.04 2.71 2.83 2kvtA11 ASP 59 HB3 0.00 -0.03 -0.05 -0.04 2.70 2.58 2kvtA11 PRO 60 HA -0.05 0.01 0.26 -0.51 4.44 4.15 2kvtA11 PRO 60 HB2 -0.01 -0.02 0.18 -0.04 2.28 2.38 2kvtA11 PRO 60 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2kvtA11 PRO 60 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 2kvtA11 PRO 60 HG3 -0.04 0.06 0.08 -0.04 2.03 2.08 2kvtA11 PRO 60 HD2 -0.02 0.00 0.18 -0.04 3.68 3.80 2kvtA11 PRO 60 HD3 -0.04 0.42 0.18 -0.04 3.65 4.17 2kvtA11 ASP 61 H -0.01 0.13 0.27 -0.55 8.40 8.24 2kvtA11 ASP 61 HA 0.00 0.08 0.81 -0.75 4.63 4.77 2kvtA11 ASP 61 HB2 0.01 0.04 -0.19 -0.04 2.71 2.53 2kvtA11 ASP 61 HB3 0.02 0.09 0.18 -0.04 2.70 2.95 2kvtA11 LYS 62 H 0.02 0.42 0.13 -0.55 8.42 8.44 2kvtA11 LYS 62 HA 0.03 0.03 0.58 -0.75 4.32 4.21 2kvtA11 LYS 62 HB2 0.03 0.11 -0.16 -0.04 1.87 1.81 2kvtA11 LYS 62 HB3 0.04 -0.03 0.09 -0.04 1.79 1.84 2kvtA11 LYS 62 HG2 0.04 -0.06 0.00 -0.04 1.46 1.39 2kvtA11 LYS 62 HG3 0.05 0.03 -0.12 -0.04 1.46 1.38 2kvtA11 LYS 62 HD2 0.04 0.01 0.10 -0.04 1.69 1.80 2kvtA11 LYS 62 HD3 0.03 0.02 0.09 -0.04 1.68 1.77 2kvtA11 LYS 62 HE2 0.03 -0.03 0.02 -0.04 2.99 2.98 2kvtA11 LYS 62 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 2kvtA11 GLU 63 H 0.05 0.10 0.10 -0.55 8.60 8.30 2kvtA11 GLU 63 HA 0.16 0.23 0.81 -0.75 4.29 4.74 2kvtA11 GLU 63 HB2 0.04 -0.04 -0.02 -0.04 2.09 2.04 2kvtA11 GLU 63 HB3 0.19 -0.03 0.09 -0.04 1.99 2.19 2kvtA11 GLU 63 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 2kvtA11 GLU 63 HG3 -0.02 -0.21 -0.16 -0.04 2.34 1.92 2kvtA11 LEU 64 H 0.22 0.20 0.09 -0.55 8.37 8.34 2kvtA11 LEU 64 HA 0.10 0.13 0.96 -0.75 4.35 4.79 2kvtA11 LEU 64 HB2 0.11 -0.01 0.20 -0.04 1.64 1.89 2kvtA11 LEU 64 HB3 0.10 0.06 0.07 -0.04 1.64 1.83 2kvtA11 LEU 64 HG 0.07 0.05 -0.11 -0.04 1.64 1.61 2kvtA11 LEU 64 HD13 0.10 -0.07 -0.19 -0.04 0.93 0.72 2kvtA11 LEU 64 HD23 0.04 0.06 0.05 -0.04 0.89 1.00 2kvtA11 GLU 65 H 0.10 0.14 0.08 -0.55 8.60 8.38 2kvtA11 GLU 65 HA 0.08 0.25 0.86 -0.75 4.29 4.73 2kvtA11 GLU 65 HB2 0.04 -0.09 0.10 -0.04 2.09 2.10 2kvtA11 GLU 65 HB3 0.09 0.04 -0.07 -0.04 1.99 2.01 2kvtA11 GLU 65 HG2 0.08 0.03 -0.03 -0.04 2.34 2.37 2kvtA11 GLU 65 HG3 0.05 -0.01 -0.30 -0.04 2.34 2.05 2kvtA11 HIS 66 H -0.13 0.15 -0.02 -0.55 8.41 7.86 2kvtA11 HIS 66 HA -0.09 0.02 0.25 -0.75 4.63 4.06 2kvtA11 HIS 66 HB2 0.12 -0.02 0.08 -0.04 3.26 3.41 2kvtA11 HIS 66 HB3 0.05 0.23 0.25 -0.04 3.20 3.69 2kvtA11 HIS 66 HD2 0.06 0.11 -0.44 -0.04 6.97 6.65 2kvtA11 HIS 66 HE1 0.11 -0.03 0.01 -0.04 7.75 7.80 2kvtA11 HIS 67 H -0.51 0.16 0.02 -0.55 8.41 7.54 2kvtA11 HIS 67 HA -0.08 0.12 0.55 -0.75 4.63 4.47 2kvtA11 HIS 67 HB2 -0.19 0.02 0.15 -0.04 3.26 3.21 2kvtA11 HIS 67 HB3 -0.10 0.01 0.10 -0.04 3.20 3.17 2kvtA11 HIS 67 HD2 -0.38 0.01 0.12 -0.04 6.97 6.67 2kvtA11 HIS 67 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 2kvtA11 HIS 68 H 0.13 0.67 0.05 -0.55 8.41 8.71 2kvtA11 HIS 68 HA -0.09 0.05 0.61 -0.75 4.63 4.45 2kvtA11 HIS 68 HB2 0.09 -0.00 -0.01 -0.04 3.26 3.30 2kvtA11 HIS 68 HB3 -0.12 0.05 -0.01 -0.04 3.20 3.08 2kvtA11 HIS 68 HD2 -0.04 -0.05 -0.23 -0.04 6.97 6.60 2kvtA11 HIS 68 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2kvtA11 HIS 69 H -0.13 0.10 0.07 -0.55 8.41 7.91 2kvtA11 HIS 69 HA 0.04 0.09 0.53 -0.75 4.63 4.53 2kvtA11 HIS 69 HB2 -0.02 -0.01 0.05 -0.04 3.26 3.24 2kvtA11 HIS 69 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 2kvtA11 HIS 69 HD2 0.02 0.00 -0.18 -0.04 6.97 6.77 2kvtA11 HIS 69 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2kvtA11 HIS 70 H 0.20 0.20 0.21 -0.55 8.41 8.47 2kvtA11 HIS 70 HA 0.12 0.16 0.75 -0.75 4.63 4.90 2kvtA11 HIS 70 HB2 0.09 -0.01 0.04 -0.04 3.26 3.35 2kvtA11 HIS 70 HB3 0.06 -0.04 0.02 -0.04 3.20 3.20 2kvtA11 HIS 70 HD2 0.16 0.05 -0.06 -0.04 6.97 7.06 2kvtA11 HIS 70 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 2kvtA11 HIS 71 H 0.22 0.22 0.03 -0.55 8.41 8.33 2kvtA11 HIS 71 HA 0.07 0.21 0.56 -0.75 4.63 4.71 2kvtA11 HIS 71 HB2 0.05 0.06 -0.26 -0.04 3.26 3.08 2kvtA11 HIS 71 HB3 0.05 0.00 -0.03 -0.04 3.20 3.18 2kvtA11 HIS 71 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 2kvtA11 HIS 71 HE1 0.02 0.00 0.01 -0.04 7.75 7.74