============================================================================= 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 -12.533 -14.264 -0.307 -99.200 -91.000 TYR 12 0.840 -2.059 -7.138 3.155 -99.200 -91.000 TRP 27 1.040 8.232 5.395 -0.752 -99.200 -91.000 TRP6 27 1.020 7.184 6.703 -2.413 -99.200 -91.000 TYR 28 0.840 1.482 5.561 4.680 -99.200 -91.000 HIS 34 0.900 -7.455 -15.138 -0.713 -99.200 -91.000 HIS 44 0.900 -1.540 5.588 -3.827 -99.200 -91.000 TYR 57 0.840 -8.348 -5.131 -4.106 -99.200 -91.000 HIS 66 0.900 -8.910 -15.207 -11.120 -99.200 -91.000 HIS 67 0.900 -12.877 -10.604 -18.256 -99.200 -91.000 HIS 68 0.900 -8.672 -14.010 -19.381 -99.200 -91.000 HIS 69 0.900 -13.645 -18.116 -14.789 -99.200 -91.000 HIS 70 0.900 -5.707 -22.114 -15.959 -99.200 -91.000 HIS 71 0.900 -10.449 -27.477 -15.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA13 MET 1 HA -0.00 -0.02 0.21 -0.75 4.52 3.95 2kvtA13 MET 1 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 2kvtA13 MET 1 HB3 -0.00 0.02 0.00 -0.04 2.03 2.01 2kvtA13 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2kvtA13 MET 1 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.54 2kvtA13 MET 1 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 2kvtA13 PRO 2 HA -0.00 0.05 0.41 -0.51 4.44 4.39 2kvtA13 PRO 2 HB2 -0.01 0.03 -0.10 -0.04 2.28 2.16 2kvtA13 PRO 2 HB3 -0.01 0.02 0.05 -0.04 2.02 2.05 2kvtA13 PRO 2 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2kvtA13 PRO 2 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2kvtA13 PRO 2 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2kvtA13 PRO 2 HD3 -0.01 0.16 0.15 -0.04 3.65 3.92 2kvtA13 THR 3 H -0.00 0.12 0.10 -0.55 8.28 7.95 2kvtA13 THR 3 HA -0.00 0.13 0.71 -0.75 4.39 4.47 2kvtA13 THR 3 HB 0.00 0.01 0.09 -0.04 4.32 4.39 2kvtA13 THR 3 HG23 0.00 -0.01 0.13 -0.04 1.22 1.30 2kvtA13 LYS 4 H -0.00 0.30 0.01 -0.55 8.42 8.18 2kvtA13 LYS 4 HA -0.00 0.05 0.20 -0.75 4.32 3.81 2kvtA13 LYS 4 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 2kvtA13 LYS 4 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.84 2kvtA13 LYS 4 HG2 -0.00 0.07 -0.25 -0.04 1.46 1.24 2kvtA13 LYS 4 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.39 2kvtA13 LYS 4 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2kvtA13 LYS 4 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2kvtA13 LYS 4 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2kvtA13 LYS 4 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2kvtA13 PRO 5 HA 0.01 0.13 0.70 -0.51 4.44 4.76 2kvtA13 PRO 5 HB2 0.02 0.09 0.03 -0.04 2.28 2.38 2kvtA13 PRO 5 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 2kvtA13 PRO 5 HG2 0.02 -0.01 -0.00 -0.04 2.03 2.00 2kvtA13 PRO 5 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2kvtA13 PRO 5 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 2kvtA13 PRO 5 HD3 0.00 0.30 0.26 -0.04 3.65 4.18 2kvtA13 PRO 6 HA 0.03 0.09 0.69 -0.51 4.44 4.73 2kvtA13 PRO 6 HB2 0.00 0.07 -0.07 -0.04 2.28 2.24 2kvtA13 PRO 6 HB3 0.00 0.01 0.04 -0.04 2.02 2.04 2kvtA13 PRO 6 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 2kvtA13 PRO 6 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 2kvtA13 PRO 6 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2kvtA13 PRO 6 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 2kvtA13 TYR 7 H 0.11 0.12 0.14 -0.55 8.29 8.10 2kvtA13 TYR 7 HA -0.02 0.14 0.71 -0.75 4.56 4.63 2kvtA13 TYR 7 HB2 -0.05 -0.02 0.06 -0.04 3.06 3.01 2kvtA13 TYR 7 HB3 -0.06 -0.02 0.18 -0.04 2.98 3.03 2kvtA13 TYR 7 HD2 -0.06 -0.01 -0.01 -0.04 7.15 7.03 2kvtA13 TYR 7 HE2 0.00 -0.05 -0.04 -0.04 6.85 6.72 2kvtA13 PRO 8 HA -0.17 0.13 0.37 -0.51 4.44 4.25 2kvtA13 PRO 8 HB2 -0.17 -0.20 0.19 -0.04 2.28 2.05 2kvtA13 PRO 8 HB3 -0.13 0.07 0.10 -0.04 2.02 2.02 2kvtA13 PRO 8 HG2 -0.32 -0.04 -0.00 -0.04 2.03 1.63 2kvtA13 PRO 8 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 2kvtA13 PRO 8 HD2 -0.40 0.03 0.18 -0.04 3.68 3.44 2kvtA13 PRO 8 HD3 -0.10 0.32 0.26 -0.04 3.65 4.09 2kvtA13 ARG 9 H -0.18 0.17 0.02 -0.55 8.46 7.93 2kvtA13 ARG 9 HA -0.10 0.08 0.73 -0.75 4.34 4.29 2kvtA13 ARG 9 HB2 -0.39 -0.02 0.01 -0.04 1.90 1.46 2kvtA13 ARG 9 HB3 -0.19 0.06 -0.19 -0.04 1.80 1.43 2kvtA13 ARG 9 HG2 -0.20 -0.07 0.12 -0.04 1.67 1.48 2kvtA13 ARG 9 HG3 -0.46 0.16 0.11 -0.04 1.67 1.44 2kvtA13 ARG 9 HD2 -0.19 -0.12 -0.09 -0.04 3.22 2.78 2kvtA13 ARG 9 HD3 -0.22 0.14 -0.07 -0.04 3.22 3.03 2kvtA13 GLU 10 H 0.02 0.11 0.06 -0.55 8.60 8.25 2kvtA13 GLU 10 HA 0.10 0.11 0.67 -0.75 4.29 4.41 2kvtA13 GLU 10 HB2 0.10 -0.04 0.11 -0.04 2.09 2.21 2kvtA13 GLU 10 HB3 0.10 0.07 -0.01 -0.04 1.99 2.11 2kvtA13 GLU 10 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 2kvtA13 GLU 10 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 2kvtA13 ALA 11 H 0.14 0.14 0.25 -0.55 8.40 8.38 2kvtA13 ALA 11 HA -0.00 0.25 1.09 -0.75 4.34 4.92 2kvtA13 ALA 11 HB3 -0.10 0.00 0.04 -0.04 1.41 1.31 2kvtA13 TYR 12 H -0.36 0.81 0.37 -0.55 8.29 8.56 2kvtA13 TYR 12 HA 0.01 0.08 0.76 -0.75 4.56 4.66 2kvtA13 TYR 12 HB2 0.00 0.01 0.01 -0.04 3.06 3.04 2kvtA13 TYR 12 HB3 0.01 0.04 -0.15 -0.04 2.98 2.83 2kvtA13 TYR 12 HD2 -0.01 -0.01 -0.30 -0.04 7.15 6.79 2kvtA13 TYR 12 HE2 -0.02 -0.03 -0.36 -0.04 6.85 6.40 2kvtA13 ILE 13 H 0.12 0.14 0.15 -0.55 8.25 8.12 2kvtA13 ILE 13 HA -0.01 0.40 0.95 -0.75 4.18 4.76 2kvtA13 ILE 13 HB 0.11 -0.03 0.07 -0.04 1.89 2.00 2kvtA13 ILE 13 HG12 -0.01 0.05 -0.21 -0.04 1.49 1.28 2kvtA13 ILE 13 HG13 0.02 -0.03 -0.15 -0.04 1.21 1.01 2kvtA13 ILE 13 HG23 0.21 -0.02 -0.30 -0.04 0.93 0.78 2kvtA13 ILE 13 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 2kvtA13 VAL 14 H 0.03 0.68 0.33 -0.55 8.24 8.73 2kvtA13 VAL 14 HA 0.07 0.14 0.95 -0.75 4.13 4.53 2kvtA13 VAL 14 HB 0.05 -0.00 0.13 -0.04 2.12 2.26 2kvtA13 VAL 14 HG13 0.04 0.00 -0.15 -0.04 0.97 0.83 2kvtA13 VAL 14 HG23 0.21 0.02 -0.16 -0.04 0.95 0.99 2kvtA13 THR 15 H -0.01 0.16 0.13 -0.55 8.28 8.01 2kvtA13 THR 15 HA -0.21 0.24 0.76 -0.75 4.39 4.43 2kvtA13 THR 15 HB -0.31 0.04 -0.04 -0.04 4.32 3.97 2kvtA13 THR 15 HG23 -0.28 -0.01 -0.06 -0.04 1.22 0.82 2kvtA13 ILE 16 H -0.02 0.72 0.42 -0.55 8.25 8.81 2kvtA13 ILE 16 HA 0.01 0.19 0.91 -0.75 4.18 4.53 2kvtA13 ILE 16 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 2kvtA13 ILE 16 HG12 0.13 0.17 0.09 -0.04 1.49 1.84 2kvtA13 ILE 16 HG13 0.20 -0.07 -0.24 -0.04 1.21 1.07 2kvtA13 ILE 16 HG23 0.02 0.03 -0.18 -0.04 0.93 0.75 2kvtA13 ILE 16 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 2kvtA13 GLU 17 H 0.04 0.20 0.12 -0.55 8.60 8.41 2kvtA13 GLU 17 HA 0.10 0.33 0.93 -0.75 4.29 4.89 2kvtA13 GLU 17 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 2kvtA13 GLU 17 HB3 0.03 0.03 -0.08 -0.04 1.99 1.93 2kvtA13 GLU 17 HG2 -0.01 0.04 -0.25 -0.04 2.34 2.07 2kvtA13 GLU 17 HG3 -0.01 -0.06 -0.33 -0.04 2.34 1.91 2kvtA13 LYS 18 H 0.28 0.53 0.26 -0.55 8.42 8.93 2kvtA13 LYS 18 HA 0.08 0.24 0.88 -0.75 4.32 4.76 2kvtA13 LYS 18 HB2 0.24 0.02 0.01 -0.04 1.87 2.10 2kvtA13 LYS 18 HB3 0.04 -0.06 0.12 -0.04 1.79 1.84 2kvtA13 LYS 18 HG2 0.02 0.08 -0.14 -0.04 1.46 1.38 2kvtA13 LYS 18 HG3 0.12 -0.06 -0.29 -0.04 1.46 1.19 2kvtA13 LYS 18 HD2 -0.14 0.00 -0.03 -0.04 1.69 1.48 2kvtA13 LYS 18 HD3 -0.13 0.01 -0.08 -0.04 1.68 1.45 2kvtA13 LYS 18 HE2 -0.67 -0.01 -0.10 -0.04 2.99 2.17 2kvtA13 LYS 18 HE3 -0.68 -0.01 -0.07 -0.04 2.99 2.20 2kvtA13 GLY 19 H 0.06 0.13 0.14 -0.55 8.43 8.22 2kvtA13 GLY 19 HA2 0.07 -0.01 0.33 -0.51 4.01 3.89 2kvtA13 GLY 19 HA3 0.10 0.18 0.91 -0.51 4.01 4.69 2kvtA13 LYS 20 H 0.05 0.32 0.18 -0.55 8.42 8.41 2kvtA13 LYS 20 HA 0.02 0.13 0.57 -0.75 4.32 4.29 2kvtA13 LYS 20 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 2kvtA13 LYS 20 HB3 0.02 -0.09 0.09 -0.04 1.79 1.77 2kvtA13 LYS 20 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 2kvtA13 LYS 20 HG3 0.03 0.01 0.08 -0.04 1.46 1.53 2kvtA13 LYS 20 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 2kvtA13 LYS 20 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2kvtA13 LYS 20 HE2 0.02 0.00 0.02 -0.04 2.99 2.98 2kvtA13 LYS 20 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 2kvtA13 PRO 21 HA 0.02 0.13 0.31 -0.51 4.44 4.38 2kvtA13 PRO 21 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2kvtA13 PRO 21 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2kvtA13 PRO 21 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2kvtA13 PRO 21 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2kvtA13 PRO 21 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 2kvtA13 PRO 21 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 2kvtA13 GLY 22 H 0.01 0.04 -0.15 -0.55 8.43 7.79 2kvtA13 GLY 22 HA2 0.01 0.16 0.62 -0.51 4.01 4.29 2kvtA13 GLY 22 HA3 0.01 -0.01 0.25 -0.51 4.01 3.75 2kvtA13 GLN 23 H 0.01 -0.04 -0.21 -0.55 8.47 7.69 2kvtA13 GLN 23 HA 0.01 0.20 0.78 -0.75 4.36 4.60 2kvtA13 GLN 23 HB2 0.02 -0.09 0.18 -0.04 2.15 2.21 2kvtA13 GLN 23 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2kvtA13 GLN 23 HG2 0.01 -0.08 -0.07 -0.04 2.40 2.21 2kvtA13 GLN 23 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 2kvtA13 GLN 23 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 2kvtA13 GLN 23 HE22 0.00 -0.05 -0.08 -0.04 7.69 7.52 2kvtA13 THR 24 H 0.01 0.27 -0.18 -0.55 8.28 7.83 2kvtA13 THR 24 HA 0.05 0.27 0.65 -0.75 4.39 4.60 2kvtA13 THR 24 HB 0.03 -0.09 -0.13 -0.04 4.32 4.09 2kvtA13 THR 24 HG23 0.02 0.02 -0.25 -0.04 1.22 0.98 2kvtA13 VAL 25 H 0.10 0.74 0.32 -0.55 8.24 8.86 2kvtA13 VAL 25 HA -0.11 0.14 0.94 -0.75 4.13 4.34 2kvtA13 VAL 25 HB 0.21 -0.05 0.07 -0.04 2.12 2.31 2kvtA13 VAL 25 HG13 -0.68 0.01 -0.12 -0.04 0.97 0.14 2kvtA13 VAL 25 HG23 0.05 0.02 -0.08 -0.04 0.95 0.89 2kvtA13 THR 26 H -0.20 0.14 0.13 -0.55 8.28 7.81 2kvtA13 THR 26 HA -0.09 0.33 0.75 -0.75 4.39 4.63 2kvtA13 THR 26 HB -0.14 -0.02 0.19 -0.04 4.32 4.31 2kvtA13 THR 26 HG23 -0.34 -0.01 -0.16 -0.04 1.22 0.67 2kvtA13 TRP 27 H 0.10 0.69 0.36 -0.55 7.97 8.57 2kvtA13 TRP 27 HA 0.06 0.17 0.81 -0.75 4.62 4.91 2kvtA13 TRP 27 HB2 -0.03 -0.03 0.03 -0.04 3.23 3.16 2kvtA13 TRP 27 HB3 0.02 -0.01 -0.16 -0.04 3.23 3.04 2kvtA13 TRP 27 HD1 -0.01 0.05 -0.05 -0.04 7.22 7.16 2kvtA13 TRP 27 HE1 0.01 -0.03 -0.11 -0.04 10.20 10.02 2kvtA13 TRP 27 HE3 0.08 -0.03 -0.44 -0.04 7.59 7.17 2kvtA13 TRP 27 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 2kvtA13 TRP 27 HZ3 0.07 0.03 -0.08 -0.04 7.13 7.11 2kvtA13 TRP 27 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.13 2kvtA13 TYR 28 H 0.45 0.67 0.19 -0.55 8.29 9.05 2kvtA13 TYR 28 HA 0.07 0.15 0.74 -0.75 4.56 4.78 2kvtA13 TYR 28 HB2 0.08 0.09 0.11 -0.04 3.06 3.31 2kvtA13 TYR 28 HB3 0.03 -0.04 -0.10 -0.04 2.98 2.83 2kvtA13 TYR 28 HD2 0.02 0.12 -0.21 -0.04 7.15 7.04 2kvtA13 TYR 28 HE2 -0.02 0.14 -0.05 -0.04 6.85 6.88 2kvtA13 GLN 29 H 0.07 0.74 0.29 -0.55 8.47 9.03 2kvtA13 GLN 29 HA -0.00 0.23 0.97 -0.75 4.36 4.80 2kvtA13 GLN 29 HB2 -0.00 0.01 0.24 -0.04 2.15 2.36 2kvtA13 GLN 29 HB3 -0.05 0.04 -0.02 -0.04 2.02 1.96 2kvtA13 GLN 29 HG2 0.01 -0.03 -0.13 -0.04 2.40 2.20 2kvtA13 GLN 29 HG3 0.05 0.06 -0.06 -0.04 2.39 2.40 2kvtA13 GLN 29 HE21 -0.07 -0.03 -0.10 -0.04 6.97 6.73 2kvtA13 GLN 29 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.54 2kvtA13 LEU 30 H -0.12 0.67 0.39 -0.55 8.37 8.76 2kvtA13 LEU 30 HA -0.16 0.10 0.75 -0.75 4.35 4.28 2kvtA13 LEU 30 HB2 -0.16 -0.02 0.09 -0.04 1.64 1.51 2kvtA13 LEU 30 HB3 -0.20 -0.11 0.26 -0.04 1.64 1.55 2kvtA13 LEU 30 HG -0.29 0.04 -0.20 -0.04 1.64 1.15 2kvtA13 LEU 30 HD13 -0.13 0.01 -0.06 -0.04 0.93 0.71 2kvtA13 LEU 30 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.61 2kvtA13 ARG 31 H -0.45 0.68 0.46 -0.55 8.46 8.61 2kvtA13 ARG 31 HA -0.33 0.17 1.06 -0.75 4.34 4.48 2kvtA13 ARG 31 HB2 -1.11 -0.03 0.07 -0.04 1.90 0.79 2kvtA13 ARG 31 HB3 -0.42 0.18 0.14 -0.04 1.80 1.67 2kvtA13 ARG 31 HG2 -0.17 0.02 -0.08 -0.04 1.67 1.40 2kvtA13 ARG 31 HG3 -0.20 -0.10 -0.45 -0.04 1.67 0.88 2kvtA13 ARG 31 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2kvtA13 ARG 31 HD3 -0.01 0.11 -0.11 -0.04 3.22 3.17 2kvtA13 ALA 32 H -0.24 0.52 0.29 -0.55 8.40 8.41 2kvtA13 ALA 32 HA -0.05 0.13 0.88 -0.75 4.34 4.55 2kvtA13 ALA 32 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 2kvtA13 ASP 33 H 0.17 0.26 0.18 -0.55 8.40 8.46 2kvtA13 ASP 33 HA 0.04 0.15 0.74 -0.75 4.63 4.80 2kvtA13 ASP 33 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 2kvtA13 ASP 33 HB3 -0.23 -0.02 0.07 -0.04 2.70 2.48 2kvtA13 HIS 34 H 0.14 0.15 -0.08 -0.55 8.41 8.07 2kvtA13 HIS 34 HA 0.07 0.13 0.33 -0.75 4.63 4.41 2kvtA13 HIS 34 HB2 0.22 -0.00 -0.03 -0.04 3.26 3.41 2kvtA13 HIS 34 HB3 0.10 0.03 0.01 -0.04 3.20 3.29 2kvtA13 HIS 34 HD2 0.00 0.07 0.04 -0.04 6.97 7.04 2kvtA13 HIS 34 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 2kvtA13 PRO 35 HA 0.17 0.09 0.34 -0.51 4.44 4.53 2kvtA13 PRO 35 HB2 0.09 0.02 -0.04 -0.04 2.28 2.31 2kvtA13 PRO 35 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2kvtA13 PRO 35 HG2 0.16 0.04 0.06 -0.04 2.03 2.24 2kvtA13 PRO 35 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2kvtA13 PRO 35 HD2 0.12 0.02 0.20 -0.04 3.68 3.98 2kvtA13 PRO 35 HD3 0.15 0.18 0.36 -0.04 3.65 4.30 2kvtA13 LYS 36 H 0.09 0.22 -0.22 -0.55 8.42 7.95 2kvtA13 LYS 36 HA 0.05 0.28 0.89 -0.75 4.32 4.79 2kvtA13 LYS 36 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.84 2kvtA13 LYS 36 HB3 0.03 -0.08 -0.01 -0.04 1.79 1.69 2kvtA13 LYS 36 HG2 0.06 -0.05 -0.27 -0.04 1.46 1.16 2kvtA13 LYS 36 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 2kvtA13 LYS 36 HD2 0.03 -0.04 0.01 -0.04 1.69 1.66 2kvtA13 LYS 36 HD3 0.05 0.18 0.00 -0.04 1.68 1.86 2kvtA13 LYS 36 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 2kvtA13 LYS 36 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2kvtA13 PRO 37 HA 0.03 0.16 0.56 -0.51 4.44 4.68 2kvtA13 PRO 37 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 2kvtA13 PRO 37 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 2kvtA13 PRO 37 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.07 2kvtA13 PRO 37 HG3 -0.05 0.13 0.12 -0.04 2.03 2.19 2kvtA13 PRO 37 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 2kvtA13 PRO 37 HD3 0.01 0.27 0.20 -0.04 3.65 4.09 2kvtA13 ASP 38 H 0.03 0.05 -0.34 -0.55 8.40 7.59 2kvtA13 ASP 38 HA 0.03 0.11 0.39 -0.75 4.63 4.41 2kvtA13 ASP 38 HB2 0.02 -0.02 -0.07 -0.04 2.71 2.60 2kvtA13 ASP 38 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 2kvtA13 SER 39 H 0.02 0.42 -0.73 -0.55 8.46 7.62 2kvtA13 SER 39 HA -0.01 -0.06 0.23 -0.75 4.49 3.90 2kvtA13 SER 39 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.82 2kvtA13 SER 39 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.84 2kvtA13 LEU 40 H -0.04 0.13 0.22 -0.55 8.37 8.14 2kvtA13 LEU 40 HA -0.13 0.17 0.95 -0.75 4.35 4.59 2kvtA13 LEU 40 HB2 -0.06 0.07 0.02 -0.04 1.64 1.63 2kvtA13 LEU 40 HB3 -0.05 -0.04 0.16 -0.04 1.64 1.67 2kvtA13 LEU 40 HG -0.07 -0.02 -0.36 -0.04 1.64 1.15 2kvtA13 LEU 40 HD13 -0.09 0.03 -0.10 -0.04 0.93 0.73 2kvtA13 LEU 40 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.68 2kvtA13 ILE 41 H -0.17 0.71 0.34 -0.55 8.25 8.58 2kvtA13 ILE 41 HA -0.08 0.08 0.57 -0.75 4.18 3.99 2kvtA13 ILE 41 HB -0.21 -0.00 0.12 -0.04 1.89 1.75 2kvtA13 ILE 41 HG12 -0.31 0.04 -0.14 -0.04 1.49 1.04 2kvtA13 ILE 41 HG13 -0.57 -0.00 -0.16 -0.04 1.21 0.43 2kvtA13 ILE 41 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 2kvtA13 ILE 41 HD13 -0.13 0.00 -0.16 -0.04 0.88 0.55 2kvtA13 SER 42 H -0.15 0.32 0.26 -0.55 8.46 8.35 2kvtA13 SER 42 HA -0.06 0.13 0.61 -0.75 4.49 4.40 2kvtA13 SER 42 HB2 -0.05 0.16 -0.21 -0.04 3.95 3.81 2kvtA13 SER 42 HB3 -0.29 -0.06 -0.07 -0.04 3.93 3.47 2kvtA13 GLU 43 H -0.01 0.21 0.13 -0.55 8.60 8.39 2kvtA13 GLU 43 HA 0.04 0.34 1.01 -0.75 4.29 4.93 2kvtA13 GLU 43 HB2 -0.08 -0.01 0.10 -0.04 2.09 2.06 2kvtA13 GLU 43 HB3 0.05 -0.01 -0.10 -0.04 1.99 1.89 2kvtA13 GLU 43 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.16 2kvtA13 GLU 43 HG3 -0.07 -0.06 -0.34 -0.04 2.34 1.83 2kvtA13 HIS 44 H 0.24 0.71 0.29 -0.55 8.41 9.11 2kvtA13 HIS 44 HA 0.27 0.23 0.96 -0.75 4.63 5.34 2kvtA13 HIS 44 HB2 0.09 0.02 0.05 -0.04 3.26 3.38 2kvtA13 HIS 44 HB3 0.06 -0.11 0.02 -0.04 3.20 3.13 2kvtA13 HIS 44 HD2 0.11 0.32 -0.42 -0.04 6.97 6.94 2kvtA13 HIS 44 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 2kvtA13 PRO 45 HA -0.31 0.20 0.46 -0.51 4.44 4.29 2kvtA13 PRO 45 HB2 -0.21 0.02 0.04 -0.04 2.28 2.09 2kvtA13 PRO 45 HB3 -0.57 0.05 0.11 -0.04 2.02 1.57 2kvtA13 PRO 45 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.00 2kvtA13 PRO 45 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 2kvtA13 PRO 45 HD2 0.11 0.07 0.25 -0.04 3.68 4.06 2kvtA13 PRO 45 HD3 0.31 0.21 0.21 -0.04 3.65 4.34 2kvtA13 THR 46 H 0.02 0.09 -0.15 -0.55 8.28 7.68 2kvtA13 THR 46 HA -0.17 0.28 0.94 -0.75 4.39 4.69 2kvtA13 THR 46 HB -0.13 -0.09 0.10 -0.04 4.32 4.17 2kvtA13 THR 46 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.07 2kvtA13 ALA 47 H -0.54 0.21 0.14 -0.55 8.40 7.67 2kvtA13 ALA 47 HA -0.80 0.15 0.37 -0.75 4.34 3.31 2kvtA13 ALA 47 HB3 -0.35 0.04 0.08 -0.04 1.41 1.14 2kvtA13 GLN 48 H -0.17 0.11 -0.01 -0.55 8.47 7.86 2kvtA13 GLN 48 HA -0.06 0.12 0.38 -0.75 4.36 4.05 2kvtA13 GLN 48 HB2 -0.06 0.02 0.12 -0.04 2.15 2.19 2kvtA13 GLN 48 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.95 2kvtA13 GLN 48 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 2kvtA13 GLN 48 HG3 -0.03 0.04 -0.00 -0.04 2.39 2.36 2kvtA13 GLN 48 HE21 -0.02 0.04 -0.11 -0.04 6.97 6.84 2kvtA13 GLN 48 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.54 2kvtA13 GLU 49 H -0.07 0.04 -0.28 -0.55 8.60 7.74 2kvtA13 GLU 49 HA -0.01 0.09 0.33 -0.75 4.29 3.94 2kvtA13 GLU 49 HB2 -0.06 -0.08 0.07 -0.04 2.09 1.98 2kvtA13 GLU 49 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 2kvtA13 GLU 49 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 2kvtA13 GLU 49 HG3 -0.12 0.00 0.02 -0.04 2.34 2.21 2kvtA13 ALA 50 H 0.02 0.28 -0.39 -0.55 8.40 7.76 2kvtA13 ALA 50 HA 0.19 0.07 0.47 -0.75 4.34 4.32 2kvtA13 ALA 50 HB3 0.00 0.04 0.07 -0.04 1.41 1.47 2kvtA13 MET 51 H -0.02 0.62 -0.02 -0.55 8.47 8.51 2kvtA13 MET 51 HA 0.01 0.02 0.43 -0.75 4.52 4.22 2kvtA13 MET 51 HB2 -0.01 0.05 0.16 -0.04 2.15 2.30 2kvtA13 MET 51 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 2kvtA13 MET 51 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 2kvtA13 MET 51 HG3 -0.04 0.21 0.01 -0.04 2.56 2.70 2kvtA13 MET 51 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2kvtA13 ASP 52 H 0.03 0.57 -0.16 -0.55 8.40 8.29 2kvtA13 ASP 52 HA 0.02 0.04 0.42 -0.75 4.63 4.35 2kvtA13 ASP 52 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 2kvtA13 ASP 52 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 2kvtA13 ALA 53 H 0.08 0.27 -0.37 -0.55 8.40 7.84 2kvtA13 ALA 53 HA 0.07 0.11 0.66 -0.75 4.34 4.43 2kvtA13 ALA 53 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 2kvtA13 LYS 54 H 0.03 0.40 -0.09 -0.55 8.42 8.20 2kvtA13 LYS 54 HA 0.03 0.02 0.35 -0.75 4.32 3.97 2kvtA13 LYS 54 HB2 -0.00 0.03 0.08 -0.04 1.87 1.94 2kvtA13 LYS 54 HB3 0.02 0.11 0.24 -0.04 1.79 2.12 2kvtA13 LYS 54 HG2 0.05 0.01 -0.15 -0.04 1.46 1.33 2kvtA13 LYS 54 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.38 2kvtA13 LYS 54 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 2kvtA13 LYS 54 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2kvtA13 LYS 54 HE2 0.05 0.13 -0.25 -0.04 2.99 2.87 2kvtA13 LYS 54 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.91 2kvtA13 LYS 55 H 0.04 0.62 -0.11 -0.55 8.42 8.41 2kvtA13 LYS 55 HA 0.04 -0.01 0.39 -0.75 4.32 3.98 2kvtA13 LYS 55 HB2 0.02 -0.03 0.03 -0.04 1.87 1.85 2kvtA13 LYS 55 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 2kvtA13 LYS 55 HG2 0.03 0.11 0.08 -0.04 1.46 1.63 2kvtA13 LYS 55 HG3 0.03 0.08 -0.11 -0.04 1.46 1.41 2kvtA13 LYS 55 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 2kvtA13 LYS 55 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2kvtA13 LYS 55 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2kvtA13 LYS 55 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2kvtA13 ARG 56 H 0.05 0.20 -0.46 -0.55 8.46 7.70 2kvtA13 ARG 56 HA 0.02 0.14 0.35 -0.75 4.34 4.10 2kvtA13 ARG 56 HB2 0.03 -0.05 0.08 -0.04 1.90 1.93 2kvtA13 ARG 56 HB3 0.06 0.06 0.07 -0.04 1.80 1.95 2kvtA13 ARG 56 HG2 0.03 -0.01 -0.19 -0.04 1.67 1.46 2kvtA13 ARG 56 HG3 0.02 0.05 -0.07 -0.04 1.67 1.63 2kvtA13 ARG 56 HD2 0.03 -0.07 0.02 -0.04 3.22 3.15 2kvtA13 ARG 56 HD3 0.04 -0.06 -0.01 -0.04 3.22 3.15 2kvtA13 TYR 57 H 0.15 0.28 -0.26 -0.55 8.29 7.90 2kvtA13 TYR 57 HA -0.00 0.05 0.59 -0.75 4.56 4.44 2kvtA13 TYR 57 HB2 -0.01 -0.06 0.03 -0.04 3.06 2.98 2kvtA13 TYR 57 HB3 -0.01 0.05 0.16 -0.04 2.98 3.14 2kvtA13 TYR 57 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 2kvtA13 TYR 57 HE2 0.01 -0.04 -0.28 -0.04 6.85 6.50 2kvtA13 GLU 58 H 0.13 0.42 0.05 -0.55 8.60 8.65 2kvtA13 GLU 58 HA -0.08 0.29 0.51 -0.75 4.29 4.26 2kvtA13 GLU 58 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 2kvtA13 GLU 58 HB3 0.02 -0.13 0.09 -0.04 1.99 1.93 2kvtA13 GLU 58 HG2 0.18 0.03 0.27 -0.04 2.34 2.78 2kvtA13 GLU 58 HG3 0.21 0.15 0.17 -0.04 2.34 2.83 2kvtA13 ASP 59 H -0.00 0.39 -0.13 -0.55 8.40 8.11 2kvtA13 ASP 59 HA -0.03 0.05 0.77 -0.75 4.63 4.66 2kvtA13 ASP 59 HB2 -0.00 0.27 0.13 -0.04 2.71 3.08 2kvtA13 ASP 59 HB3 -0.01 -0.08 0.12 -0.04 2.70 2.69 2kvtA13 PRO 60 HA -0.03 0.12 0.48 -0.51 4.44 4.49 2kvtA13 PRO 60 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 2kvtA13 PRO 60 HB3 -0.02 -0.02 0.17 -0.04 2.02 2.10 2kvtA13 PRO 60 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 2kvtA13 PRO 60 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2kvtA13 PRO 60 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 2kvtA13 PRO 60 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 2kvtA13 ASP 61 H -0.02 0.08 0.14 -0.55 8.40 8.06 2kvtA13 ASP 61 HA -0.01 -0.06 0.30 -0.75 4.63 4.11 2kvtA13 ASP 61 HB2 -0.00 -0.09 -0.13 -0.04 2.71 2.44 2kvtA13 ASP 61 HB3 0.00 0.29 0.34 -0.04 2.70 3.29 2kvtA13 LYS 62 H -0.02 0.08 -0.09 -0.55 8.42 7.84 2kvtA13 LYS 62 HA -0.00 0.04 0.71 -0.75 4.32 4.31 2kvtA13 LYS 62 HB2 0.01 0.09 -0.16 -0.04 1.87 1.77 2kvtA13 LYS 62 HB3 -0.03 0.17 0.02 -0.04 1.79 1.91 2kvtA13 LYS 62 HG2 -0.00 0.22 -0.11 -0.04 1.46 1.53 2kvtA13 LYS 62 HG3 0.03 -0.17 0.06 -0.04 1.46 1.34 2kvtA13 LYS 62 HD2 0.09 -0.05 -0.19 -0.04 1.69 1.49 2kvtA13 LYS 62 HD3 0.00 0.13 0.01 -0.04 1.68 1.78 2kvtA13 LYS 62 HE2 0.28 -0.06 -0.04 -0.04 2.99 3.13 2kvtA13 LYS 62 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 2kvtA13 GLU 63 H -0.01 0.09 0.08 -0.55 8.60 8.22 2kvtA13 GLU 63 HA -0.03 0.03 0.48 -0.75 4.29 4.02 2kvtA13 GLU 63 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2kvtA13 GLU 63 HB3 -0.05 0.04 0.05 -0.04 1.99 1.98 2kvtA13 GLU 63 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 2kvtA13 GLU 63 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 2kvtA13 LEU 64 H -0.03 0.06 0.12 -0.55 8.37 7.98 2kvtA13 LEU 64 HA 0.00 0.13 0.49 -0.75 4.35 4.22 2kvtA13 LEU 64 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 2kvtA13 LEU 64 HB3 0.08 -0.02 -0.11 -0.04 1.64 1.54 2kvtA13 LEU 64 HG 0.06 0.02 -0.00 -0.04 1.64 1.67 2kvtA13 LEU 64 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 2kvtA13 LEU 64 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.88 2kvtA13 GLU 65 H 0.05 0.20 0.16 -0.55 8.60 8.46 2kvtA13 GLU 65 HA 0.07 0.12 0.48 -0.75 4.29 4.21 2kvtA13 GLU 65 HB2 0.13 -0.02 0.07 -0.04 2.09 2.24 2kvtA13 GLU 65 HB3 0.11 0.10 0.08 -0.04 1.99 2.24 2kvtA13 GLU 65 HG2 0.17 -0.01 -0.14 -0.04 2.34 2.31 2kvtA13 GLU 65 HG3 0.17 0.05 0.00 -0.04 2.34 2.53 2kvtA13 HIS 66 H 0.17 0.08 -0.12 -0.55 8.41 8.00 2kvtA13 HIS 66 HA 0.09 0.18 0.81 -0.75 4.63 4.96 2kvtA13 HIS 66 HB2 0.08 0.00 0.04 -0.04 3.26 3.35 2kvtA13 HIS 66 HB3 0.08 0.02 0.19 -0.04 3.20 3.44 2kvtA13 HIS 66 HD2 0.12 -0.04 0.02 -0.04 6.97 7.03 2kvtA13 HIS 66 HE1 0.02 -0.06 0.08 -0.04 7.75 7.74 2kvtA13 HIS 67 H 0.06 0.34 -0.21 -0.55 8.41 8.05 2kvtA13 HIS 67 HA -0.08 0.12 0.36 -0.75 4.63 4.28 2kvtA13 HIS 67 HB2 -0.08 0.10 -0.04 -0.04 3.26 3.20 2kvtA13 HIS 67 HB3 -0.21 0.01 0.01 -0.04 3.20 2.96 2kvtA13 HIS 67 HD2 -0.06 0.01 0.02 -0.04 6.97 6.89 2kvtA13 HIS 67 HE1 -0.11 -0.02 0.03 -0.04 7.75 7.60 2kvtA13 HIS 68 H -0.28 0.13 -0.50 -0.55 8.41 7.22 2kvtA13 HIS 68 HA -0.41 0.14 0.65 -0.75 4.63 4.25 2kvtA13 HIS 68 HB2 -0.16 -0.02 0.00 -0.04 3.26 3.04 2kvtA13 HIS 68 HB3 -0.14 -0.04 -0.05 -0.04 3.20 2.92 2kvtA13 HIS 68 HD2 -0.19 -0.03 0.06 -0.04 6.97 6.76 2kvtA13 HIS 68 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2kvtA13 HIS 69 H -0.41 0.17 -0.03 -0.55 8.41 7.60 2kvtA13 HIS 69 HA -0.06 0.13 0.78 -0.75 4.63 4.73 2kvtA13 HIS 69 HB2 0.08 0.03 0.04 -0.04 3.26 3.38 2kvtA13 HIS 69 HB3 0.18 0.11 -0.09 -0.04 3.20 3.36 2kvtA13 HIS 69 HD2 0.02 0.13 -0.19 -0.04 6.97 6.89 2kvtA13 HIS 69 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2kvtA13 HIS 70 H -0.19 0.11 0.04 -0.55 8.41 7.83 2kvtA13 HIS 70 HA 0.02 0.21 0.84 -0.75 4.63 4.95 2kvtA13 HIS 70 HB2 -0.15 -0.06 0.14 -0.04 3.26 3.15 2kvtA13 HIS 70 HB3 -0.07 0.02 0.05 -0.04 3.20 3.15 2kvtA13 HIS 70 HD2 -0.05 0.00 -0.04 -0.04 6.97 6.84 2kvtA13 HIS 70 HE1 0.01 0.02 -0.07 -0.04 7.75 7.65 2kvtA13 HIS 71 H -0.21 0.15 0.04 -0.55 8.41 7.85 2kvtA13 HIS 71 HA 0.07 0.28 0.72 -0.75 4.63 4.95 2kvtA13 HIS 71 HB2 0.05 0.02 0.05 -0.04 3.26 3.35 2kvtA13 HIS 71 HB3 0.06 0.08 -0.10 -0.04 3.20 3.19 2kvtA13 HIS 71 HD2 0.07 0.05 -0.03 -0.04 6.97 7.02 2kvtA13 HIS 71 HE1 0.03 0.00 0.02 -0.04 7.75 7.76