============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 -9.620 23.090 -9.762 -99.200 -91.000 TYR 6 0.840 -8.006 25.811 -4.218 -99.200 -91.000 HIS 9 0.900 -5.910 23.144 -14.170 -99.200 -91.000 HIS 24 0.900 -5.286 41.351 1.560 -99.200 -91.000 PHE 30 1.000 -15.666 33.738 -2.362 -99.200 -91.000 PHE 41 1.000 -1.822 17.269 8.334 -99.200 -91.000 HIS 54 0.900 -1.263 31.279 25.300 -99.200 -91.000 PHE 56 1.000 1.270 28.751 19.750 -99.200 -91.000 PHE 66 1.000 -5.844 36.375 4.057 -99.200 -91.000 HIS 69 0.900 -8.776 46.231 8.244 -99.200 -91.000 TYR 77 0.840 -7.898 30.094 15.037 -99.200 -91.000 PHE 81 1.000 -2.978 29.628 7.733 -99.200 -91.000 PHE 83 1.000 1.211 30.786 14.957 -99.200 -91.000 PHE 103 1.000 2.524 47.901 -7.011 -99.200 -91.000 TYR 115 0.840 -2.704 46.360 1.390 -99.200 -91.000 PHE 117 1.000 1.713 49.796 10.179 -99.200 -91.000 HIS 120 0.900 -11.964 47.709 8.912 -99.200 -91.000 HIS 127 0.900 -16.728 48.232 20.262 -99.200 -91.000 TYR 163 0.840 4.209 50.651 18.331 -99.200 -91.000 TYR 176 0.840 1.168 35.923 18.843 -99.200 -91.000 HIS 216 0.900 -9.309 39.255 30.308 -99.200 -91.000 TYR 289 0.840 18.013 28.893 18.841 -99.200 -91.000 TYR 324 0.840 -0.318 38.077 3.510 -99.200 -91.000 PHE 329 1.000 2.925 34.081 -6.080 -99.200 -91.000 TRP 330 1.040 2.394 27.913 -3.974 -99.200 -91.000 TRP6 330 1.020 2.742 27.933 -6.311 -99.200 -91.000 PHE 351 1.000 15.107 16.814 14.056 -99.200 -91.000 HIS 362 0.900 21.584 28.097 15.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvkA1 GLY 33 HA2 0.11 -0.01 0.11 -0.51 4.01 3.71 3kvkA1 GLY 33 HA3 0.05 0.01 0.17 -0.51 4.01 3.73 3kvkA1 ASP 34 H 0.24 0.20 0.10 -0.55 8.40 8.39 3kvkA1 ASP 34 HA 0.11 0.10 0.62 -0.75 4.63 4.71 3kvkA1 ASP 34 HB2 0.09 0.14 0.13 -0.04 2.71 3.03 3kvkA1 ASP 34 HB3 0.22 -0.02 0.20 -0.04 2.70 3.06 3kvkA1 GLU 35 H 0.08 0.21 0.24 -0.55 8.60 8.59 3kvkA1 GLU 35 HA 0.09 0.13 0.25 -0.75 4.29 4.01 3kvkA1 GLU 35 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 3kvkA1 GLU 35 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 3kvkA1 GLU 35 HG2 -0.02 0.06 0.03 -0.04 2.34 2.36 3kvkA1 GLU 35 HG3 0.02 0.04 0.19 -0.04 2.34 2.54 3kvkA1 ARG 36 H 0.11 0.09 -0.10 -0.55 8.46 8.01 3kvkA1 ARG 36 HA 0.07 0.13 0.42 -0.75 4.34 4.20 3kvkA1 ARG 36 HB2 0.12 -0.00 0.05 -0.04 1.90 2.03 3kvkA1 ARG 36 HB3 0.10 0.06 0.03 -0.04 1.80 1.95 3kvkA1 ARG 36 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 3kvkA1 ARG 36 HG3 0.04 -0.08 0.06 -0.04 1.67 1.65 3kvkA1 ARG 36 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 3kvkA1 ARG 36 HD3 0.04 0.04 0.01 -0.04 3.22 3.26 3kvkA1 PHE 37 H 0.32 0.12 -0.25 -0.55 8.34 7.98 3kvkA1 PHE 37 HA 0.22 0.10 0.46 -0.75 4.62 4.64 3kvkA1 PHE 37 HB2 0.07 -0.01 0.09 -0.04 3.15 3.27 3kvkA1 PHE 37 HB3 0.12 0.10 0.13 -0.04 3.06 3.37 3kvkA1 PHE 37 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.11 3kvkA1 PHE 37 HE2 -0.19 0.04 -0.01 -0.04 7.38 7.18 3kvkA1 PHE 37 HZ -0.08 0.04 -0.02 -0.04 7.32 7.23 3kvkA1 TYR 38 H 0.43 0.47 -0.09 -0.55 8.29 8.55 3kvkA1 TYR 38 HA -0.08 -0.06 0.64 -0.75 4.56 4.30 3kvkA1 TYR 38 HB2 0.13 0.08 0.15 -0.04 3.06 3.38 3kvkA1 TYR 38 HB3 0.12 0.26 0.00 -0.04 2.98 3.32 3kvkA1 TYR 38 HD2 0.15 0.07 -0.00 -0.04 7.15 7.32 3kvkA1 TYR 38 HE2 0.12 0.02 0.02 -0.04 6.85 6.97 3kvkA1 ALA 39 H 0.21 0.41 -0.09 -0.55 8.40 8.39 3kvkA1 ALA 39 HA 0.44 0.13 0.37 -0.75 4.34 4.53 3kvkA1 ALA 39 HB3 0.09 -0.02 0.13 -0.04 1.41 1.56 3kvkA1 GLU 40 H 0.05 0.44 -0.13 -0.55 8.60 8.41 3kvkA1 GLU 40 HA -0.05 0.15 0.70 -0.75 4.29 4.34 3kvkA1 GLU 40 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 3kvkA1 GLU 40 HB3 -0.39 -0.04 0.05 -0.04 1.99 1.57 3kvkA1 GLU 40 HG2 -0.05 -0.00 0.01 -0.04 2.34 2.26 3kvkA1 GLU 40 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.19 3kvkA1 HIS 41 H -0.13 0.17 -0.21 -0.55 8.41 7.70 3kvkA1 HIS 41 HA -0.11 0.21 1.03 -0.75 4.63 5.01 3kvkA1 HIS 41 HB2 -0.71 0.16 0.23 -0.04 3.26 2.90 3kvkA1 HIS 41 HB3 -0.32 -0.03 -0.01 -0.04 3.20 2.80 3kvkA1 HIS 41 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.90 3kvkA1 HIS 41 HE1 0.07 -0.03 -0.06 -0.04 7.75 7.68 3kvkA1 LEU 42 H -0.53 0.51 0.33 -0.55 8.37 8.13 3kvkA1 LEU 42 HA -0.25 0.03 0.32 -0.75 4.35 3.71 3kvkA1 LEU 42 HB2 -0.84 0.03 0.14 -0.04 1.64 0.93 3kvkA1 LEU 42 HB3 -0.38 0.02 0.19 -0.04 1.64 1.42 3kvkA1 LEU 42 HG -0.19 -0.01 0.03 -0.04 1.64 1.43 3kvkA1 LEU 42 HD13 -0.64 0.00 -0.01 -0.04 0.93 0.24 3kvkA1 LEU 42 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 3kvkA1 MET 43 H -0.05 0.56 0.10 -0.55 8.47 8.53 3kvkA1 MET 43 HA -0.02 -0.04 0.32 -0.75 4.52 4.02 3kvkA1 MET 43 HB2 0.09 0.18 0.12 -0.04 2.15 2.49 3kvkA1 MET 43 HB3 -0.00 0.01 -0.04 -0.04 2.03 1.96 3kvkA1 MET 43 HG2 0.22 0.02 -0.07 -0.04 2.63 2.76 3kvkA1 MET 43 HG3 0.19 -0.03 -0.52 -0.04 2.56 2.16 3kvkA1 MET 43 HE3 -0.03 -0.05 -0.21 -0.04 2.10 1.77 3kvkA1 PRO 44 HA -0.01 0.01 0.40 -0.51 4.44 4.33 3kvkA1 PRO 44 HB2 -0.03 0.09 -0.07 -0.04 2.28 2.22 3kvkA1 PRO 44 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 3kvkA1 PRO 44 HG2 -0.04 0.17 -0.41 -0.04 2.03 1.71 3kvkA1 PRO 44 HG3 0.05 0.07 -0.02 -0.04 2.03 2.09 3kvkA1 PRO 44 HD2 -0.06 -0.04 -0.85 -0.04 3.68 2.69 3kvkA1 PRO 44 HD3 0.04 0.26 -0.08 -0.04 3.65 3.83 3kvkA1 THR 45 H -0.05 0.47 -0.38 -0.55 8.28 7.77 3kvkA1 THR 45 HA -0.02 0.03 0.50 -0.75 4.39 4.15 3kvkA1 THR 45 HB -0.05 0.15 0.18 -0.04 4.32 4.56 3kvkA1 THR 45 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.06 3kvkA1 LEU 46 H -0.05 0.61 0.05 -0.55 8.37 8.43 3kvkA1 LEU 46 HA -0.04 -0.01 0.48 -0.75 4.35 4.03 3kvkA1 LEU 46 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 3kvkA1 LEU 46 HB3 -0.05 0.13 0.18 -0.04 1.64 1.86 3kvkA1 LEU 46 HG -0.05 -0.03 -0.18 -0.04 1.64 1.34 3kvkA1 LEU 46 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.83 3kvkA1 LEU 46 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3kvkA1 GLN 47 H -0.05 0.64 -0.12 -0.55 8.47 8.39 3kvkA1 GLN 47 HA -0.06 0.07 0.45 -0.75 4.36 4.07 3kvkA1 GLN 47 HB2 -0.04 0.11 0.10 -0.04 2.15 2.27 3kvkA1 GLN 47 HB3 -0.06 -0.10 0.05 -0.04 2.02 1.87 3kvkA1 GLN 47 HG2 -0.14 -0.08 0.02 -0.04 2.40 2.16 3kvkA1 GLN 47 HG3 -0.10 0.18 0.06 -0.04 2.39 2.49 3kvkA1 GLN 47 HE21 -0.84 -0.14 -0.09 -0.04 6.97 5.87 3kvkA1 GLN 47 HE22 -0.41 -0.02 -0.03 -0.04 7.69 7.20 3kvkA1 GLY 48 H -0.03 0.30 -0.41 -0.55 8.43 7.74 3kvkA1 GLY 48 HA2 -0.01 -0.00 0.54 -0.51 4.01 4.03 3kvkA1 GLY 48 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 3kvkA1 LEU 49 H -0.03 0.30 -0.33 -0.55 8.37 7.78 3kvkA1 LEU 49 HA -0.01 0.09 0.68 -0.75 4.35 4.35 3kvkA1 LEU 49 HB2 -0.02 0.08 0.15 -0.04 1.64 1.81 3kvkA1 LEU 49 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 3kvkA1 LEU 49 HG -0.01 0.22 0.02 -0.04 1.64 1.83 3kvkA1 LEU 49 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3kvkA1 LEU 49 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3kvkA1 LEU 50 H -0.03 0.51 0.05 -0.55 8.37 8.35 3kvkA1 LEU 50 HA -0.02 0.09 0.97 -0.75 4.35 4.64 3kvkA1 LEU 50 HB2 -0.04 0.08 0.06 -0.04 1.64 1.70 3kvkA1 LEU 50 HB3 -0.03 -0.12 -0.04 -0.04 1.64 1.42 3kvkA1 LEU 50 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 3kvkA1 LEU 50 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 3kvkA1 LEU 50 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 3kvkA1 ASP 51 H -0.03 0.09 0.16 -0.55 8.40 8.08 3kvkA1 ASP 51 HA -0.05 0.22 0.64 -0.75 4.63 4.68 3kvkA1 ASP 51 HB2 -0.07 0.02 0.19 -0.04 2.71 2.81 3kvkA1 ASP 51 HB3 -0.04 0.11 0.17 -0.04 2.70 2.91 3kvkA1 PRO 52 HA -0.07 0.16 0.27 -0.51 4.44 4.29 3kvkA1 PRO 52 HB2 -0.14 -0.02 -0.13 -0.04 2.28 1.95 3kvkA1 PRO 52 HB3 -0.13 0.08 -0.01 -0.04 2.02 1.91 3kvkA1 PRO 52 HG2 -0.23 0.17 -0.03 -0.04 2.03 1.90 3kvkA1 PRO 52 HG3 -0.13 -0.07 -0.05 -0.04 2.03 1.74 3kvkA1 PRO 52 HD2 -0.11 0.10 0.29 -0.04 3.68 3.92 3kvkA1 PRO 52 HD3 -0.07 0.22 0.25 -0.04 3.65 4.01 3kvkA1 GLU 53 H -0.10 0.16 -0.07 -0.55 8.60 8.03 3kvkA1 GLU 53 HA 0.12 0.10 0.48 -0.75 4.29 4.23 3kvkA1 GLU 53 HB2 -0.12 -0.04 0.10 -0.04 2.09 2.00 3kvkA1 GLU 53 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 3kvkA1 GLU 53 HG2 0.05 0.04 -0.20 -0.04 2.34 2.19 3kvkA1 GLU 53 HG3 0.19 -0.01 0.07 -0.04 2.34 2.55 3kvkA1 SER 54 H -0.02 0.11 -0.25 -0.55 8.46 7.76 3kvkA1 SER 54 HA 0.00 0.06 0.47 -0.75 4.49 4.27 3kvkA1 SER 54 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 3kvkA1 SER 54 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 3kvkA1 ALA 55 H -0.00 0.53 -0.19 -0.55 8.40 8.19 3kvkA1 ALA 55 HA -0.01 0.05 0.37 -0.75 4.34 3.99 3kvkA1 ALA 55 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 3kvkA1 HIS 56 H 0.14 0.48 -0.26 -0.55 8.41 8.22 3kvkA1 HIS 56 HA 0.08 0.01 0.37 -0.75 4.63 4.34 3kvkA1 HIS 56 HB2 0.08 0.03 0.12 -0.04 3.26 3.46 3kvkA1 HIS 56 HB3 0.07 0.12 0.21 -0.04 3.20 3.55 3kvkA1 HIS 56 HD2 -0.28 -0.08 0.07 -0.04 6.97 6.64 3kvkA1 HIS 56 HE1 -0.14 0.07 0.10 -0.04 7.75 7.74 3kvkA1 ARG 57 H 0.02 0.56 -0.08 -0.55 8.46 8.41 3kvkA1 ARG 57 HA -0.20 -0.01 0.42 -0.75 4.34 3.79 3kvkA1 ARG 57 HB2 -0.02 0.09 0.16 -0.04 1.90 2.09 3kvkA1 ARG 57 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.72 3kvkA1 ARG 57 HG2 -0.13 -0.07 0.04 -0.04 1.67 1.47 3kvkA1 ARG 57 HG3 -0.02 0.35 0.14 -0.04 1.67 2.09 3kvkA1 ARG 57 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 3kvkA1 ARG 57 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3kvkA1 LEU 58 H 0.01 0.62 -0.15 -0.55 8.37 8.30 3kvkA1 LEU 58 HA 0.07 0.01 0.44 -0.75 4.35 4.11 3kvkA1 LEU 58 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 3kvkA1 LEU 58 HB3 -0.05 0.11 0.12 -0.04 1.64 1.78 3kvkA1 LEU 58 HG -0.34 -0.03 -0.14 -0.04 1.64 1.09 3kvkA1 LEU 58 HD13 0.12 -0.01 0.03 -0.04 0.93 1.02 3kvkA1 LEU 58 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 3kvkA1 ALA 59 H 0.06 0.60 -0.20 -0.55 8.40 8.31 3kvkA1 ALA 59 HA 0.10 0.02 0.38 -0.75 4.34 4.08 3kvkA1 ALA 59 HB3 0.25 0.02 0.07 -0.04 1.41 1.71 3kvkA1 VAL 60 H -0.03 0.59 -0.12 -0.55 8.24 8.14 3kvkA1 VAL 60 HA -0.04 -0.02 0.43 -0.75 4.13 3.74 3kvkA1 VAL 60 HB -0.17 0.14 0.15 -0.04 2.12 2.19 3kvkA1 VAL 60 HG13 -0.14 -0.05 -0.11 -0.04 0.97 0.62 3kvkA1 VAL 60 HG23 -0.65 0.04 0.06 -0.04 0.95 0.36 3kvkA1 ARG 61 H 0.06 0.49 -0.24 -0.55 8.46 8.22 3kvkA1 ARG 61 HA 0.05 0.01 0.32 -0.75 4.34 3.97 3kvkA1 ARG 61 HB2 0.07 0.04 0.12 -0.04 1.90 2.08 3kvkA1 ARG 61 HB3 0.20 0.11 0.18 -0.04 1.80 2.24 3kvkA1 ARG 61 HG2 0.08 -0.03 -0.02 -0.04 1.67 1.66 3kvkA1 ARG 61 HG3 0.09 0.01 -0.17 -0.04 1.67 1.56 3kvkA1 ARG 61 HD2 0.03 -0.01 0.06 -0.04 3.22 3.25 3kvkA1 ARG 61 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 3kvkA1 PHE 62 H 0.39 0.69 -0.03 -0.55 8.34 8.83 3kvkA1 PHE 62 HA 0.05 0.03 0.38 -0.75 4.62 4.32 3kvkA1 PHE 62 HB2 0.08 0.11 0.13 -0.04 3.15 3.43 3kvkA1 PHE 62 HB3 0.08 -0.03 -0.15 -0.04 3.06 2.92 3kvkA1 PHE 62 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 3kvkA1 PHE 62 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.35 3kvkA1 PHE 62 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 3kvkA1 THR 63 H 0.23 0.54 -0.31 -0.55 8.28 8.19 3kvkA1 THR 63 HA 0.16 0.02 0.35 -0.75 4.39 4.16 3kvkA1 THR 63 HB 0.19 0.05 0.13 -0.04 4.32 4.65 3kvkA1 THR 63 HG23 0.15 -0.01 -0.19 -0.04 1.22 1.13 3kvkA1 SER 64 H 0.09 0.61 -0.11 -0.55 8.46 8.50 3kvkA1 SER 64 HA 0.05 -0.13 0.44 -0.75 4.49 4.09 3kvkA1 SER 64 HB2 0.02 0.12 0.22 -0.04 3.95 4.27 3kvkA1 SER 64 HB3 0.03 -0.10 0.03 -0.04 3.93 3.84 3kvkA1 LEU 65 H 0.03 0.26 -0.64 -0.55 8.37 7.47 3kvkA1 LEU 65 HA -0.00 0.14 0.79 -0.75 4.35 4.53 3kvkA1 LEU 65 HB2 -0.10 0.04 0.10 -0.04 1.64 1.65 3kvkA1 LEU 65 HB3 -0.07 -0.04 0.15 -0.04 1.64 1.63 3kvkA1 LEU 65 HG -0.02 0.21 -0.01 -0.04 1.64 1.79 3kvkA1 LEU 65 HD13 -0.11 -0.04 -0.04 -0.04 0.93 0.70 3kvkA1 LEU 65 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3kvkA1 GLY 66 H 0.05 0.50 -0.23 -0.55 8.43 8.20 3kvkA1 GLY 66 HA2 0.05 0.03 0.35 -0.51 4.01 3.94 3kvkA1 GLY 66 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 3kvkA1 LEU 67 H 0.01 0.29 -0.34 -0.55 8.37 7.78 3kvkA1 LEU 67 HA 0.00 0.10 0.37 -0.75 4.35 4.07 3kvkA1 LEU 67 HB2 -0.15 -0.00 0.03 -0.04 1.64 1.47 3kvkA1 LEU 67 HB3 -0.14 -0.06 0.10 -0.04 1.64 1.50 3kvkA1 LEU 67 HG -0.17 0.02 -0.05 -0.04 1.64 1.40 3kvkA1 LEU 67 HD13 -0.68 -0.03 0.00 -0.04 0.93 0.18 3kvkA1 LEU 67 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 3kvkA1 LEU 68 H 0.10 0.02 -0.61 -0.55 8.37 7.33 3kvkA1 LEU 68 HA 0.19 0.13 0.71 -0.75 4.35 4.62 3kvkA1 LEU 68 HB2 0.13 -0.00 -0.05 -0.04 1.64 1.67 3kvkA1 LEU 68 HB3 0.12 0.06 0.05 -0.04 1.64 1.82 3kvkA1 LEU 68 HG 0.28 -0.07 -0.34 -0.04 1.64 1.47 3kvkA1 LEU 68 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.98 3kvkA1 LEU 68 HD23 0.24 0.01 -0.04 -0.04 0.89 1.06 3kvkA1 PRO 69 HA 0.07 0.03 0.40 -0.51 4.44 4.43 3kvkA1 PRO 69 HB2 0.00 -0.03 -0.06 -0.04 2.28 2.15 3kvkA1 PRO 69 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 3kvkA1 PRO 69 HG2 0.01 -0.06 0.06 -0.04 2.03 1.99 3kvkA1 PRO 69 HG3 0.19 0.07 0.08 -0.04 2.03 2.33 3kvkA1 PRO 69 HD2 0.09 0.03 0.16 -0.04 3.68 3.92 3kvkA1 PRO 69 HD3 0.21 0.13 0.19 -0.04 3.65 4.14 3kvkA1 ARG 70 H 0.05 0.09 0.15 -0.55 8.46 8.19 3kvkA1 ARG 70 HA 0.04 0.28 0.82 -0.75 4.34 4.73 3kvkA1 ARG 70 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 3kvkA1 ARG 70 HB3 0.04 -0.09 0.10 -0.04 1.80 1.80 3kvkA1 ARG 70 HG2 0.03 0.19 -0.28 -0.04 1.67 1.57 3kvkA1 ARG 70 HG3 0.04 0.06 0.10 -0.04 1.67 1.83 3kvkA1 ARG 70 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.12 3kvkA1 ARG 70 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 3kvkA1 ALA 71 H 0.03 0.70 0.18 -0.55 8.40 8.77 3kvkA1 ALA 71 HA 0.02 -0.14 0.32 -0.75 4.34 3.79 3kvkA1 ALA 71 HB3 0.05 0.04 -0.08 -0.04 1.41 1.38 3kvkA1 ARG 72 H 0.05 0.02 0.23 -0.55 8.46 8.21 3kvkA1 ARG 72 HA 0.03 0.20 0.75 -0.75 4.34 4.56 3kvkA1 ARG 72 HB2 0.05 -0.06 -0.04 -0.04 1.90 1.80 3kvkA1 ARG 72 HB3 0.03 0.01 0.11 -0.04 1.80 1.90 3kvkA1 ARG 72 HG2 0.03 0.18 0.07 -0.04 1.67 1.91 3kvkA1 ARG 72 HG3 0.05 -0.08 0.15 -0.04 1.67 1.75 3kvkA1 ARG 72 HD2 0.04 -0.00 0.00 -0.04 3.22 3.22 3kvkA1 ARG 72 HD3 0.04 -0.05 0.01 -0.04 3.22 3.17 3kvkA1 PHE 73 H 0.17 -0.04 0.04 -0.55 8.34 7.96 3kvkA1 PHE 73 HA -0.00 0.00 0.44 -0.75 4.62 4.31 3kvkA1 PHE 73 HB2 -0.02 -0.07 0.13 -0.04 3.15 3.14 3kvkA1 PHE 73 HB3 -0.02 0.02 0.11 -0.04 3.06 3.13 3kvkA1 PHE 73 HD2 -0.01 0.00 -0.14 -0.04 7.28 7.10 3kvkA1 PHE 73 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.24 3kvkA1 PHE 73 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.15 3kvkA1 GLN 74 H -0.45 0.10 0.22 -0.55 8.47 7.80 3kvkA1 GLN 74 HA -0.12 0.17 0.74 -0.75 4.36 4.40 3kvkA1 GLN 74 HB2 -0.10 0.07 0.03 -0.04 2.15 2.12 3kvkA1 GLN 74 HB3 -0.20 -0.07 0.17 -0.04 2.02 1.88 3kvkA1 GLN 74 HG2 -0.13 -0.08 -0.11 -0.04 2.40 2.04 3kvkA1 GLN 74 HG3 -0.12 0.13 -0.32 -0.04 2.39 2.05 3kvkA1 GLN 74 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3kvkA1 GLN 74 HE22 -0.04 0.07 -0.02 -0.04 7.69 7.66 3kvkA1 ASP 75 H -0.05 0.19 0.09 -0.55 8.40 8.08 3kvkA1 ASP 75 HA 0.01 -0.06 0.17 -0.75 4.63 3.99 3kvkA1 ASP 75 HB2 0.06 0.02 0.07 -0.04 2.71 2.82 3kvkA1 ASP 75 HB3 0.14 0.14 0.01 -0.04 2.70 2.95 3kvkA1 SER 76 H 0.05 0.04 0.22 -0.55 8.46 8.23 3kvkA1 SER 76 HA -0.02 0.18 0.71 -0.75 4.49 4.61 3kvkA1 SER 76 HB2 0.01 0.01 0.19 -0.04 3.95 4.12 3kvkA1 SER 76 HB3 0.00 0.08 0.17 -0.04 3.93 4.14 3kvkA1 ASP 77 H 0.02 0.17 0.21 -0.55 8.40 8.24 3kvkA1 ASP 77 HA 0.04 0.17 0.42 -0.75 4.63 4.50 3kvkA1 ASP 77 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 3kvkA1 ASP 77 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 3kvkA1 MET 78 H 0.04 0.01 -0.30 -0.55 8.47 7.67 3kvkA1 MET 78 HA 0.05 0.14 0.50 -0.75 4.52 4.45 3kvkA1 MET 78 HB2 0.07 -0.06 0.03 -0.04 2.15 2.15 3kvkA1 MET 78 HB3 0.06 -0.03 0.04 -0.04 2.03 2.06 3kvkA1 MET 78 HG2 0.05 0.28 0.15 -0.04 2.63 3.06 3kvkA1 MET 78 HG3 0.04 -0.12 0.09 -0.04 2.56 2.53 3kvkA1 MET 78 HE3 0.07 0.03 -0.18 -0.04 2.10 1.98 3kvkA1 LEU 79 H 0.07 0.50 -0.34 -0.55 8.37 8.06 3kvkA1 LEU 79 HA 0.06 -0.00 0.49 -0.75 4.35 4.15 3kvkA1 LEU 79 HB2 0.12 0.26 0.17 -0.04 1.64 2.15 3kvkA1 LEU 79 HB3 0.11 -0.09 0.23 -0.04 1.64 1.85 3kvkA1 LEU 79 HG 0.14 -0.10 0.02 -0.04 1.64 1.66 3kvkA1 LEU 79 HD13 0.22 -0.01 0.05 -0.04 0.93 1.15 3kvkA1 LEU 79 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3kvkA1 GLU 80 H 0.06 0.26 -0.28 -0.55 8.60 8.09 3kvkA1 GLU 80 HA 0.10 0.29 0.47 -0.75 4.29 4.39 3kvkA1 GLU 80 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 3kvkA1 GLU 80 HB3 0.05 0.02 0.13 -0.04 1.99 2.15 3kvkA1 GLU 80 HG2 0.07 -0.06 -0.33 -0.04 2.34 1.98 3kvkA1 GLU 80 HG3 0.09 0.10 -0.09 -0.04 2.34 2.40 3kvkA1 VAL 81 H 0.13 0.70 0.34 -0.55 8.24 8.86 3kvkA1 VAL 81 HA 0.03 0.09 0.89 -0.75 4.13 4.39 3kvkA1 VAL 81 HB -0.03 -0.03 0.01 -0.04 2.12 2.04 3kvkA1 VAL 81 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 3kvkA1 VAL 81 HG23 -0.01 0.06 -0.21 -0.04 0.95 0.74 3kvkA1 ARG 82 H 0.04 0.19 0.12 -0.55 8.46 8.25 3kvkA1 ARG 82 HA 0.16 0.39 1.13 -0.75 4.34 5.26 3kvkA1 ARG 82 HB2 0.04 -0.04 0.16 -0.04 1.90 2.01 3kvkA1 ARG 82 HB3 0.05 0.02 -0.02 -0.04 1.80 1.81 3kvkA1 ARG 82 HG2 0.07 0.06 -0.09 -0.04 1.67 1.67 3kvkA1 ARG 82 HG3 0.05 -0.05 -0.19 -0.04 1.67 1.44 3kvkA1 ARG 82 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 3kvkA1 ARG 82 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 3kvkA1 VAL 83 H 0.23 0.60 0.20 -0.55 8.24 8.72 3kvkA1 VAL 83 HA 0.02 0.13 0.58 -0.75 4.13 4.10 3kvkA1 VAL 83 HB -0.08 -0.02 0.02 -0.04 2.12 2.00 3kvkA1 VAL 83 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.77 3kvkA1 VAL 83 HG23 -0.28 -0.01 -0.29 -0.04 0.95 0.31 3kvkA1 LEU 84 H 0.01 0.23 0.14 -0.55 8.37 8.20 3kvkA1 LEU 84 HA 0.04 0.09 0.32 -0.75 4.35 4.05 3kvkA1 LEU 84 HB2 0.27 0.19 -0.28 -0.04 1.64 1.77 3kvkA1 LEU 84 HB3 0.16 0.02 0.08 -0.04 1.64 1.86 3kvkA1 LEU 84 HG -0.10 -0.08 -0.29 -0.04 1.64 1.14 3kvkA1 LEU 84 HD13 -0.24 -0.01 -0.26 -0.04 0.93 0.38 3kvkA1 LEU 84 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 3kvkA1 GLY 85 H 0.02 -0.03 -0.56 -0.55 8.43 7.32 3kvkA1 GLY 85 HA2 -0.09 -0.04 0.21 -0.51 4.01 3.58 3kvkA1 GLY 85 HA3 -0.18 0.17 0.53 -0.51 4.01 4.02 3kvkA1 HIS 86 H 0.13 0.42 -0.15 -0.55 8.41 8.26 3kvkA1 HIS 86 HA -0.03 0.14 0.81 -0.75 4.63 4.80 3kvkA1 HIS 86 HB2 -0.06 0.00 -0.15 -0.04 3.26 3.01 3kvkA1 HIS 86 HB3 -0.30 0.08 -0.02 -0.04 3.20 2.92 3kvkA1 HIS 86 HD2 -0.08 -0.03 0.01 -0.04 6.97 6.83 3kvkA1 HIS 86 HE1 0.04 0.15 0.08 -0.04 7.75 7.97 3kvkA1 LYS 87 H 0.03 0.20 0.16 -0.55 8.42 8.26 3kvkA1 LYS 87 HA 0.14 0.17 0.98 -0.75 4.32 4.85 3kvkA1 LYS 87 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 3kvkA1 LYS 87 HB3 0.00 0.05 0.12 -0.04 1.79 1.92 3kvkA1 LYS 87 HG2 0.05 0.01 -0.32 -0.04 1.46 1.16 3kvkA1 LYS 87 HG3 0.07 -0.01 -0.07 -0.04 1.46 1.41 3kvkA1 LYS 87 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.55 3kvkA1 LYS 87 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 3kvkA1 LYS 87 HE2 0.00 0.07 -0.14 -0.04 2.99 2.88 3kvkA1 LYS 87 HE3 0.01 0.06 -0.22 -0.04 2.99 2.80 3kvkA1 PHE 88 H 0.32 0.82 0.35 -0.55 8.34 9.28 3kvkA1 PHE 88 HA 0.06 0.35 0.94 -0.75 4.62 5.22 3kvkA1 PHE 88 HB2 0.00 -0.08 0.11 -0.04 3.15 3.14 3kvkA1 PHE 88 HB3 0.07 0.10 -0.03 -0.04 3.06 3.16 3kvkA1 PHE 88 HD2 -0.07 0.07 -0.24 -0.04 7.28 6.99 3kvkA1 PHE 88 HE2 -0.33 0.06 -0.22 -0.04 7.38 6.85 3kvkA1 PHE 88 HZ -0.17 -0.04 -0.26 -0.04 7.32 6.82 3kvkA1 ARG 89 H 0.14 0.77 0.36 -0.55 8.46 9.17 3kvkA1 ARG 89 HA 0.10 -0.02 0.32 -0.75 4.34 3.98 3kvkA1 ARG 89 HB2 0.07 -0.08 0.11 -0.04 1.90 1.95 3kvkA1 ARG 89 HB3 0.06 0.17 0.19 -0.04 1.80 2.18 3kvkA1 ARG 89 HG2 0.12 0.13 0.08 -0.04 1.67 1.96 3kvkA1 ARG 89 HG3 0.13 -0.08 -0.32 -0.04 1.67 1.37 3kvkA1 ARG 89 HD2 0.08 -0.00 -0.05 -0.04 3.22 3.20 3kvkA1 ARG 89 HD3 0.06 -0.11 -0.02 -0.04 3.22 3.11 3kvkA1 ASN 90 H 0.24 0.23 0.00 -0.55 8.53 8.46 3kvkA1 ASN 90 HA 0.14 0.43 0.21 -0.75 4.76 4.79 3kvkA1 ASN 90 HB2 0.14 -0.08 0.17 -0.04 2.88 3.07 3kvkA1 ASN 90 HB3 0.17 0.07 -0.01 -0.04 2.79 2.98 3kvkA1 ASN 90 HD21 0.16 0.29 -0.16 -0.04 7.03 7.29 3kvkA1 ASN 90 HD22 0.17 -0.02 -0.13 -0.04 7.74 7.72 3kvkA1 PRO 91 HA 0.14 0.16 0.35 -0.51 4.44 4.58 3kvkA1 PRO 91 HB2 0.04 -0.12 0.12 -0.04 2.28 2.28 3kvkA1 PRO 91 HB3 0.01 0.19 0.08 -0.04 2.02 2.26 3kvkA1 PRO 91 HG2 0.05 -0.09 -0.07 -0.04 2.03 1.89 3kvkA1 PRO 91 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 3kvkA1 PRO 91 HD2 0.09 -0.01 0.15 -0.04 3.68 3.87 3kvkA1 PRO 91 HD3 0.09 0.42 0.30 -0.04 3.65 4.41 3kvkA1 VAL 92 H 0.22 0.16 -0.49 -0.55 8.24 7.58 3kvkA1 VAL 92 HA 0.14 0.23 0.83 -0.75 4.13 4.57 3kvkA1 VAL 92 HB 0.07 0.04 0.08 -0.04 2.12 2.27 3kvkA1 VAL 92 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.78 3kvkA1 VAL 92 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 3kvkA1 GLY 93 H -0.10 0.71 0.39 -0.55 8.43 8.88 3kvkA1 GLY 93 HA2 -0.45 0.18 0.94 -0.51 4.01 4.16 3kvkA1 GLY 93 HA3 -1.75 0.05 0.21 -0.51 4.01 2.02 3kvkA1 ILE 94 H -0.78 0.42 0.28 -0.55 8.25 7.62 3kvkA1 ILE 94 HA -0.70 0.17 1.00 -0.75 4.18 3.90 3kvkA1 ILE 94 HB -2.30 0.03 0.10 -0.04 1.89 -0.32 3kvkA1 ILE 94 HG12 -0.56 -0.08 -0.01 -0.04 1.49 0.79 3kvkA1 ILE 94 HG13 -0.49 0.22 -0.18 -0.04 1.21 0.73 3kvkA1 ILE 94 HG23 -0.56 0.02 0.15 -0.04 0.93 0.50 3kvkA1 ILE 94 HD13 -0.65 0.04 0.12 -0.04 0.88 0.34 3kvkA1 ALA 95 H -0.22 0.41 0.14 -0.55 8.40 8.18 3kvkA1 ALA 95 HA -0.06 0.07 0.21 -0.75 4.34 3.81 3kvkA1 ALA 95 HB3 0.06 -0.04 -0.15 -0.04 1.41 1.25 3kvkA1 ALA 96 H 0.03 0.06 -0.04 -0.55 8.40 7.91 3kvkA1 ALA 96 HA -0.05 0.24 0.24 -0.75 4.34 4.02 3kvkA1 ALA 96 HB3 0.05 -0.01 -0.27 -0.04 1.41 1.15 3kvkA1 GLY 97 H -0.05 0.43 0.04 -0.55 8.43 8.31 3kvkA1 GLY 97 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 3kvkA1 GLY 97 HA3 0.25 0.12 0.63 -0.51 4.01 4.50 3kvkA1 PHE 98 H -0.20 0.31 -0.24 -0.55 8.34 7.65 3kvkA1 PHE 98 HA -0.17 0.16 0.76 -0.75 4.62 4.61 3kvkA1 PHE 98 HB2 -1.40 -0.01 -0.01 -0.04 3.15 1.69 3kvkA1 PHE 98 HB3 -0.52 0.04 0.07 -0.04 3.06 2.61 3kvkA1 PHE 98 HD2 -0.22 -0.03 -0.11 -0.04 7.28 6.88 3kvkA1 PHE 98 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 3kvkA1 PHE 98 HZ 0.05 0.06 -0.27 -0.04 7.32 7.12 3kvkA1 ASP 99 H -0.07 0.25 0.01 -0.55 8.40 8.04 3kvkA1 ASP 99 HA -0.31 0.18 0.82 -0.75 4.63 4.57 3kvkA1 ASP 99 HB2 -0.01 0.13 0.01 -0.04 2.71 2.79 3kvkA1 ASP 99 HB3 -0.10 0.12 0.17 -0.04 2.70 2.85 3kvkA1 LYS 100 H -0.42 0.38 -0.25 -0.55 8.42 7.57 3kvkA1 LYS 100 HA -0.27 0.16 0.26 -0.75 4.32 3.73 3kvkA1 LYS 100 HB2 -0.96 0.00 -0.00 -0.04 1.87 0.87 3kvkA1 LYS 100 HB3 -0.65 0.12 -0.08 -0.04 1.79 1.14 3kvkA1 LYS 100 HG2 -0.18 -0.03 -0.18 -0.04 1.46 1.02 3kvkA1 LYS 100 HG3 -0.22 0.08 -0.21 -0.04 1.46 1.06 3kvkA1 LYS 100 HD2 -0.48 0.02 -0.02 -0.04 1.69 1.17 3kvkA1 LYS 100 HD3 -0.29 0.21 -0.01 -0.04 1.68 1.55 3kvkA1 LYS 100 HE2 -0.11 0.13 0.07 -0.04 2.99 3.04 3kvkA1 LYS 100 HE3 -0.63 -0.06 0.02 -0.04 2.99 2.28 3kvkA1 HIS 101 H -0.41 0.01 -0.25 -0.55 8.41 7.21 3kvkA1 HIS 101 HA -0.17 0.24 0.72 -0.75 4.63 4.66 3kvkA1 HIS 101 HB2 -0.30 0.03 -0.06 -0.04 3.26 2.89 3kvkA1 HIS 101 HB3 -0.33 0.05 0.07 -0.04 3.20 2.94 3kvkA1 HIS 101 HD2 -0.44 0.05 -0.05 -0.04 6.97 6.48 3kvkA1 HIS 101 HE1 -0.24 0.22 -0.37 -0.04 7.75 7.32 3kvkA1 GLY 102 H -0.12 0.07 -0.28 -0.55 8.43 7.56 3kvkA1 GLY 102 HA2 -0.05 0.02 0.23 -0.51 4.01 3.69 3kvkA1 GLY 102 HA3 -0.02 0.22 0.37 -0.51 4.01 4.08 3kvkA1 GLU 103 H -0.05 -0.07 -0.05 -0.55 8.60 7.88 3kvkA1 GLU 103 HA 0.02 0.31 0.53 -0.75 4.29 4.40 3kvkA1 GLU 103 HB2 -0.03 -0.07 -0.04 -0.04 2.09 1.91 3kvkA1 GLU 103 HB3 0.01 0.10 0.02 -0.04 1.99 2.09 3kvkA1 GLU 103 HG2 0.07 0.13 -0.15 -0.04 2.34 2.35 3kvkA1 GLU 103 HG3 0.05 -0.15 -0.36 -0.04 2.34 1.84 3kvkA1 ALA 104 H -0.03 -0.02 -0.09 -0.55 8.40 7.72 3kvkA1 ALA 104 HA 0.03 0.32 0.87 -0.75 4.34 4.80 3kvkA1 ALA 104 HB3 0.04 0.03 -0.04 -0.04 1.41 1.39 3kvkA1 VAL 105 H -0.01 0.23 -0.19 -0.55 8.24 7.73 3kvkA1 VAL 105 HA -0.14 0.03 0.16 -0.75 4.13 3.42 3kvkA1 VAL 105 HB 0.03 0.06 0.03 -0.04 2.12 2.20 3kvkA1 VAL 105 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 3kvkA1 VAL 105 HG23 -0.04 -0.00 -0.08 -0.04 0.95 0.79 3kvkA1 ASP 106 H 0.05 0.14 -0.17 -0.55 8.40 7.88 3kvkA1 ASP 106 HA 0.26 0.13 0.41 -0.75 4.63 4.68 3kvkA1 ASP 106 HB2 0.07 0.03 0.04 -0.04 2.71 2.82 3kvkA1 ASP 106 HB3 0.10 0.07 -0.01 -0.04 2.70 2.82 3kvkA1 GLY 107 H 0.06 0.08 -0.26 -0.55 8.43 7.76 3kvkA1 GLY 107 HA2 0.08 0.09 0.47 -0.51 4.01 4.14 3kvkA1 GLY 107 HA3 0.08 0.22 0.26 -0.51 4.01 4.06 3kvkA1 LEU 108 H 0.00 0.38 -0.38 -0.55 8.37 7.82 3kvkA1 LEU 108 HA 0.13 0.03 0.48 -0.75 4.35 4.23 3kvkA1 LEU 108 HB2 -0.21 0.16 0.09 -0.04 1.64 1.65 3kvkA1 LEU 108 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.36 3kvkA1 LEU 108 HG 0.07 0.10 -0.08 -0.04 1.64 1.69 3kvkA1 LEU 108 HD13 -0.03 -0.05 -0.16 -0.04 0.93 0.64 3kvkA1 LEU 108 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.72 3kvkA1 TYR 109 H -0.08 0.43 -0.04 -0.55 8.29 8.05 3kvkA1 TYR 109 HA 0.13 0.16 0.50 -0.75 4.56 4.59 3kvkA1 TYR 109 HB2 0.05 0.05 0.13 -0.04 3.06 3.26 3kvkA1 TYR 109 HB3 0.06 0.03 -0.03 -0.04 2.98 3.00 3kvkA1 TYR 109 HD2 0.07 0.06 -0.09 -0.04 7.15 7.15 3kvkA1 TYR 109 HE2 0.06 -0.05 -0.22 -0.04 6.85 6.59 3kvkA1 LYS 110 H 0.16 0.45 -0.24 -0.55 8.42 8.23 3kvkA1 LYS 110 HA 0.10 0.04 0.39 -0.75 4.32 4.09 3kvkA1 LYS 110 HB2 0.09 -0.00 0.12 -0.04 1.87 2.03 3kvkA1 LYS 110 HB3 0.09 0.15 0.16 -0.04 1.79 2.14 3kvkA1 LYS 110 HG2 0.06 0.06 -0.11 -0.04 1.46 1.43 3kvkA1 LYS 110 HG3 0.06 -0.07 0.09 -0.04 1.46 1.50 3kvkA1 LYS 110 HD2 0.06 -0.06 0.01 -0.04 1.69 1.66 3kvkA1 LYS 110 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 3kvkA1 LYS 110 HE2 0.05 0.17 -0.17 -0.04 2.99 3.00 3kvkA1 LYS 110 HE3 0.04 -0.11 0.00 -0.04 2.99 2.88 3kvkA1 MET 111 H 0.09 0.23 -0.52 -0.55 8.47 7.73 3kvkA1 MET 111 HA -0.01 0.13 0.45 -0.75 4.52 4.34 3kvkA1 MET 111 HB2 0.07 0.14 0.17 -0.04 2.15 2.49 3kvkA1 MET 111 HB3 0.04 0.04 0.08 -0.04 2.03 2.14 3kvkA1 MET 111 HG2 -0.21 -0.07 0.06 -0.04 2.63 2.37 3kvkA1 MET 111 HG3 -0.05 0.05 0.08 -0.04 2.56 2.61 3kvkA1 MET 111 HE3 0.08 0.03 -0.05 -0.04 2.10 2.11 3kvkA1 GLY 112 H 0.06 0.47 -0.40 -0.55 8.43 8.02 3kvkA1 GLY 112 HA2 0.05 0.10 0.21 -0.51 4.01 3.86 3kvkA1 GLY 112 HA3 -0.09 0.03 0.78 -0.51 4.01 4.23 3kvkA1 PHE 113 H 0.03 0.19 0.00 -0.55 8.34 8.01 3kvkA1 PHE 113 HA 0.00 0.09 0.51 -0.75 4.62 4.47 3kvkA1 PHE 113 HB2 -0.09 0.03 -0.05 -0.04 3.15 3.01 3kvkA1 PHE 113 HB3 -0.13 0.04 0.10 -0.04 3.06 3.03 3kvkA1 PHE 113 HD2 -0.13 0.19 -0.21 -0.04 7.28 7.09 3kvkA1 PHE 113 HE2 -0.16 -0.03 -0.14 -0.04 7.38 7.00 3kvkA1 PHE 113 HZ -0.19 -0.09 -0.10 -0.04 7.32 6.89 3kvkA1 GLY 114 H 0.27 0.53 0.28 -0.55 8.43 8.97 3kvkA1 GLY 114 HA2 0.29 0.12 0.58 -0.51 4.01 4.49 3kvkA1 GLY 114 HA3 0.38 0.10 0.38 -0.51 4.01 4.36 3kvkA1 PHE 115 H 0.20 0.13 -0.07 -0.55 8.34 8.05 3kvkA1 PHE 115 HA 0.38 0.27 0.15 -0.75 4.62 4.67 3kvkA1 PHE 115 HB2 0.34 0.03 -0.07 -0.04 3.15 3.40 3kvkA1 PHE 115 HB3 0.44 0.22 -0.01 -0.04 3.06 3.66 3kvkA1 PHE 115 HD2 0.38 0.03 -0.47 -0.04 7.28 7.18 3kvkA1 PHE 115 HE2 0.10 0.02 -0.38 -0.04 7.38 7.07 3kvkA1 PHE 115 HZ -0.00 -0.03 -0.34 -0.04 7.32 6.90 3kvkA1 VAL 116 H 0.25 0.60 0.20 -0.55 8.24 8.74 3kvkA1 VAL 116 HA -0.30 0.05 0.97 -0.75 4.13 4.09 3kvkA1 VAL 116 HB -0.28 0.08 0.07 -0.04 2.12 1.94 3kvkA1 VAL 116 HG13 -0.23 -0.04 -0.22 -0.04 0.97 0.44 3kvkA1 VAL 116 HG23 -0.68 0.03 -0.23 -0.04 0.95 0.02 3kvkA1 GLU 117 H -0.18 0.41 0.12 -0.55 8.60 8.40 3kvkA1 GLU 117 HA -0.08 0.30 0.94 -0.75 4.29 4.69 3kvkA1 GLU 117 HB2 0.20 0.02 -0.19 -0.04 2.09 2.07 3kvkA1 GLU 117 HB3 -0.00 -0.05 -0.05 -0.04 1.99 1.85 3kvkA1 GLU 117 HG2 0.01 0.02 -0.37 -0.04 2.34 1.97 3kvkA1 GLU 117 HG3 -0.01 0.01 -0.34 -0.04 2.34 1.97 3kvkA1 ILE 118 H -0.10 0.65 0.23 -0.55 8.25 8.48 3kvkA1 ILE 118 HA -0.11 0.17 0.93 -0.75 4.18 4.41 3kvkA1 ILE 118 HB -0.10 -0.08 0.05 -0.04 1.89 1.72 3kvkA1 ILE 118 HG12 -0.09 0.24 0.13 -0.04 1.49 1.73 3kvkA1 ILE 118 HG13 -0.08 -0.10 -0.21 -0.04 1.21 0.77 3kvkA1 ILE 118 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.72 3kvkA1 ILE 118 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 3kvkA1 GLY 119 H -0.14 0.26 0.23 -0.55 8.43 8.23 3kvkA1 GLY 119 HA2 -0.13 0.24 0.10 -0.51 4.01 3.71 3kvkA1 GLY 119 HA3 -0.09 0.21 0.94 -0.51 4.01 4.57 3kvkA1 SER 120 H -0.03 -0.01 0.01 -0.55 8.46 7.88 3kvkA1 SER 120 HA -0.12 0.36 0.33 -0.75 4.49 4.32 3kvkA1 SER 120 HB2 -0.48 -0.05 -0.05 -0.04 3.95 3.32 3kvkA1 SER 120 HB3 -0.52 0.04 -0.27 -0.04 3.93 3.14 3kvkA1 VAL 121 H -0.14 0.61 0.37 -0.55 8.24 8.53 3kvkA1 VAL 121 HA -0.11 0.12 0.88 -0.75 4.13 4.27 3kvkA1 VAL 121 HB -0.07 0.02 0.03 -0.04 2.12 2.05 3kvkA1 VAL 121 HG13 -0.03 0.02 -0.23 -0.04 0.97 0.69 3kvkA1 VAL 121 HG23 -0.07 0.07 -0.06 -0.04 0.95 0.84 3kvkA1 THR 122 H -0.09 0.11 -0.00 -0.55 8.28 7.75 3kvkA1 THR 122 HA -0.16 0.27 0.58 -0.75 4.39 4.32 3kvkA1 THR 122 HB -0.06 -0.10 -0.14 -0.04 4.32 3.99 3kvkA1 THR 122 HG23 -0.16 -0.01 -0.34 -0.04 1.22 0.67 3kvkA1 PRO 123 HA -0.04 0.06 0.43 -0.51 4.44 4.37 3kvkA1 PRO 123 HB2 -0.04 -0.06 0.16 -0.04 2.28 2.30 3kvkA1 PRO 123 HB3 -0.04 0.09 0.12 -0.04 2.02 2.14 3kvkA1 PRO 123 HG2 -0.09 -0.07 0.21 -0.04 2.03 2.04 3kvkA1 PRO 123 HG3 -0.09 0.26 0.18 -0.04 2.03 2.34 3kvkA1 PRO 123 HD2 -0.08 -0.11 0.22 -0.04 3.68 3.67 3kvkA1 PRO 123 HD3 -0.14 0.40 0.18 -0.04 3.65 4.05 3kvkA1 LYS 124 H -0.02 0.05 -0.01 -0.55 8.42 7.88 3kvkA1 LYS 124 HA -0.01 0.18 0.86 -0.75 4.32 4.60 3kvkA1 LYS 124 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.77 3kvkA1 LYS 124 HB3 -0.00 0.13 0.09 -0.04 1.79 1.97 3kvkA1 LYS 124 HG2 -0.01 -0.12 -0.00 -0.04 1.46 1.28 3kvkA1 LYS 124 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 3kvkA1 LYS 124 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 3kvkA1 LYS 124 HD3 -0.01 0.06 -0.18 -0.04 1.68 1.50 3kvkA1 LYS 124 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 3kvkA1 LYS 124 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3kvkA1 PRO 125 HA 0.02 0.16 0.29 -0.51 4.44 4.40 3kvkA1 PRO 125 HB2 -0.00 -0.04 0.00 -0.04 2.28 2.20 3kvkA1 PRO 125 HB3 -0.01 0.08 0.07 -0.04 2.02 2.13 3kvkA1 PRO 125 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 3kvkA1 PRO 125 HG3 -0.00 0.29 0.10 -0.04 2.03 2.37 3kvkA1 PRO 125 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 3kvkA1 PRO 125 HD3 -0.00 0.08 0.25 -0.04 3.65 3.93 3kvkA1 GLN 126 H 0.04 0.52 0.38 -0.55 8.47 8.86 3kvkA1 GLN 126 HA 0.03 0.10 0.39 -0.75 4.36 4.13 3kvkA1 GLN 126 HB2 0.05 -0.09 0.18 -0.04 2.15 2.25 3kvkA1 GLN 126 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 3kvkA1 GLN 126 HG2 0.05 -0.01 0.03 -0.04 2.40 2.44 3kvkA1 GLN 126 HG3 0.09 0.08 -0.05 -0.04 2.39 2.46 3kvkA1 GLN 126 HE21 0.19 -0.09 0.05 -0.04 6.97 7.09 3kvkA1 GLN 126 HE22 0.20 0.40 0.05 -0.04 7.69 8.30 3kvkA1 GLU 127 H 0.04 0.15 0.17 -0.55 8.60 8.41 3kvkA1 GLU 127 HA 0.05 0.08 0.40 -0.75 4.29 4.07 3kvkA1 GLU 127 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 3kvkA1 GLU 127 HB3 0.04 0.08 -0.01 -0.04 1.99 2.06 3kvkA1 GLU 127 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 3kvkA1 GLU 127 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.26 3kvkA1 GLY 128 H 0.07 -0.07 -0.10 -0.55 8.43 7.78 3kvkA1 GLY 128 HA2 0.10 0.17 0.20 -0.51 4.01 3.97 3kvkA1 GLY 128 HA3 0.12 0.12 0.62 -0.51 4.01 4.36 3kvkA1 ASN 129 H 0.09 0.60 0.29 -0.55 8.53 8.97 3kvkA1 ASN 129 HA 0.04 0.01 0.47 -0.75 4.76 4.53 3kvkA1 ASN 129 HB2 0.04 0.15 0.12 -0.04 2.88 3.15 3kvkA1 ASN 129 HB3 0.03 0.06 0.10 -0.04 2.79 2.94 3kvkA1 ASN 129 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 3kvkA1 ASN 129 HD22 0.02 0.57 0.01 -0.04 7.74 8.31 3kvkA1 PRO 130 HA 0.02 0.02 0.54 -0.51 4.44 4.51 3kvkA1 PRO 130 HB2 0.02 0.14 0.00 -0.04 2.28 2.40 3kvkA1 PRO 130 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 3kvkA1 PRO 130 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 3kvkA1 PRO 130 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 3kvkA1 PRO 130 HD2 0.02 0.05 0.23 -0.04 3.68 3.95 3kvkA1 PRO 130 HD3 0.02 0.12 0.17 -0.04 3.65 3.92 3kvkA1 ARG 131 H 0.01 0.06 0.14 -0.55 8.46 8.12 3kvkA1 ARG 131 HA -0.05 0.01 0.45 -0.75 4.34 4.00 3kvkA1 ARG 131 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 3kvkA1 ARG 131 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.74 3kvkA1 ARG 131 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.56 3kvkA1 ARG 131 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 3kvkA1 ARG 131 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 3kvkA1 ARG 131 HD3 -0.02 -0.10 0.02 -0.04 3.22 3.08 3kvkA1 PRO 132 HA -0.13 -0.06 0.44 -0.51 4.44 4.18 3kvkA1 PRO 132 HB2 -0.26 0.03 0.04 -0.04 2.28 2.05 3kvkA1 PRO 132 HB3 -0.08 0.00 0.15 -0.04 2.02 2.05 3kvkA1 PRO 132 HG2 0.25 0.05 0.09 -0.04 2.03 2.37 3kvkA1 PRO 132 HG3 0.11 0.03 0.10 -0.04 2.03 2.23 3kvkA1 PRO 132 HD2 0.06 0.14 0.37 -0.04 3.68 4.21 3kvkA1 PRO 132 HD3 0.03 0.07 0.16 -0.04 3.65 3.86 3kvkA1 ARG 133 H -0.37 -0.05 0.20 -0.55 8.46 7.68 3kvkA1 ARG 133 HA -0.08 0.29 0.82 -0.75 4.34 4.62 3kvkA1 ARG 133 HB2 -0.15 -0.09 -0.16 -0.04 1.90 1.45 3kvkA1 ARG 133 HB3 -0.07 0.42 -0.24 -0.04 1.80 1.87 3kvkA1 ARG 133 HG2 -0.22 -0.17 -0.03 -0.04 1.67 1.21 3kvkA1 ARG 133 HG3 -0.54 -0.13 -0.17 -0.04 1.67 0.79 3kvkA1 ARG 133 HD2 0.07 0.02 0.00 -0.04 3.22 3.27 3kvkA1 ARG 133 HD3 0.01 0.25 -0.39 -0.04 3.22 3.04 3kvkA1 VAL 134 H -0.80 0.09 0.20 -0.55 8.24 7.17 3kvkA1 VAL 134 HA -0.40 0.26 0.91 -0.75 4.13 4.14 3kvkA1 VAL 134 HB -0.35 -0.15 0.05 -0.04 2.12 1.63 3kvkA1 VAL 134 HG13 -0.20 0.02 -0.08 -0.04 0.97 0.67 3kvkA1 VAL 134 HG23 -0.71 -0.01 -0.16 -0.04 0.95 0.04 3kvkA1 PHE 135 H -0.07 0.70 0.33 -0.55 8.34 8.75 3kvkA1 PHE 135 HA -0.07 0.11 1.01 -0.75 4.62 4.92 3kvkA1 PHE 135 HB2 -0.05 0.01 -0.00 -0.04 3.15 3.06 3kvkA1 PHE 135 HB3 -0.04 0.02 -0.01 -0.04 3.06 2.99 3kvkA1 PHE 135 HD2 -0.06 0.06 -0.17 -0.04 7.28 7.07 3kvkA1 PHE 135 HE2 -0.05 0.05 -0.17 -0.04 7.38 7.17 3kvkA1 PHE 135 HZ -0.05 0.24 -0.21 -0.04 7.32 7.26 3kvkA1 ARG 136 H 0.06 0.20 0.22 -0.55 8.46 8.39 3kvkA1 ARG 136 HA 0.00 0.14 0.82 -0.75 4.34 4.55 3kvkA1 ARG 136 HB2 -0.02 0.00 0.21 -0.04 1.90 2.05 3kvkA1 ARG 136 HB3 0.02 0.01 0.00 -0.04 1.80 1.78 3kvkA1 ARG 136 HG2 -0.17 0.01 0.01 -0.04 1.67 1.48 3kvkA1 ARG 136 HG3 -0.16 -0.06 -0.02 -0.04 1.67 1.39 3kvkA1 ARG 136 HD2 -0.06 0.03 0.05 -0.04 3.22 3.20 3kvkA1 ARG 136 HD3 -0.12 0.03 0.00 -0.04 3.22 3.09 3kvkA1 LEU 137 H 0.13 0.72 0.22 -0.55 8.37 8.89 3kvkA1 LEU 137 HA 0.05 0.15 0.84 -0.75 4.35 4.63 3kvkA1 LEU 137 HB2 0.05 0.07 0.04 -0.04 1.64 1.76 3kvkA1 LEU 137 HB3 0.02 -0.17 0.10 -0.04 1.64 1.55 3kvkA1 LEU 137 HG 0.01 -0.12 -0.18 -0.04 1.64 1.31 3kvkA1 LEU 137 HD13 0.04 0.02 -0.66 -0.04 0.93 0.30 3kvkA1 LEU 137 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 3kvkA1 PRO 138 HA 0.15 0.09 0.35 -0.51 4.44 4.52 3kvkA1 PRO 138 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 3kvkA1 PRO 138 HB3 0.10 0.13 0.08 -0.04 2.02 2.28 3kvkA1 PRO 138 HG2 0.04 0.11 0.05 -0.04 2.03 2.19 3kvkA1 PRO 138 HG3 0.08 0.09 0.01 -0.04 2.03 2.17 3kvkA1 PRO 138 HD2 0.04 0.04 0.14 -0.04 3.68 3.85 3kvkA1 PRO 138 HD3 0.06 0.27 -0.42 -0.04 3.65 3.52 3kvkA1 GLU 139 H 0.00 0.09 -0.14 -0.55 8.60 8.00 3kvkA1 GLU 139 HA -0.02 0.16 0.37 -0.75 4.29 4.04 3kvkA1 GLU 139 HB2 -0.01 -0.15 -0.08 -0.04 2.09 1.81 3kvkA1 GLU 139 HB3 -0.01 0.09 0.03 -0.04 1.99 2.05 3kvkA1 GLU 139 HG2 -0.00 0.08 -0.03 -0.04 2.34 2.35 3kvkA1 GLU 139 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 3kvkA1 ASP 140 H -0.04 0.25 -0.48 -0.55 8.40 7.58 3kvkA1 ASP 140 HA -0.05 0.26 0.80 -0.75 4.63 4.89 3kvkA1 ASP 140 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 3kvkA1 ASP 140 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 3kvkA1 GLN 141 H -0.23 0.36 -0.16 -0.55 8.47 7.89 3kvkA1 GLN 141 HA -1.25 0.05 0.33 -0.75 4.36 2.75 3kvkA1 GLN 141 HB2 -0.18 0.09 0.08 -0.04 2.15 2.10 3kvkA1 GLN 141 HB3 -0.44 -0.11 0.23 -0.04 2.02 1.66 3kvkA1 GLN 141 HG2 -0.55 0.03 0.06 -0.04 2.40 1.90 3kvkA1 GLN 141 HG3 -0.22 0.10 -0.08 -0.04 2.39 2.15 3kvkA1 GLN 141 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.97 3kvkA1 GLN 141 HE22 0.03 0.07 -0.04 -0.04 7.69 7.71 3kvkA1 ALA 142 H 0.03 0.41 0.02 -0.55 8.40 8.32 3kvkA1 ALA 142 HA 0.07 0.12 0.98 -0.75 4.34 4.75 3kvkA1 ALA 142 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 3kvkA1 VAL 143 H 0.03 0.32 0.23 -0.55 8.24 8.27 3kvkA1 VAL 143 HA 0.03 0.22 0.91 -0.75 4.13 4.53 3kvkA1 VAL 143 HB -0.10 -0.14 0.03 -0.04 2.12 1.86 3kvkA1 VAL 143 HG13 -0.11 0.03 -0.16 -0.04 0.97 0.69 3kvkA1 VAL 143 HG23 -0.13 -0.01 -0.17 -0.04 0.95 0.60 3kvkA1 ILE 144 H 0.06 0.62 0.24 -0.55 8.25 8.63 3kvkA1 ILE 144 HA 0.02 0.40 0.83 -0.75 4.18 4.67 3kvkA1 ILE 144 HB 0.12 -0.08 -0.05 -0.04 1.89 1.84 3kvkA1 ILE 144 HG12 0.01 0.06 -0.20 -0.04 1.49 1.31 3kvkA1 ILE 144 HG13 0.02 -0.20 -0.44 -0.04 1.21 0.56 3kvkA1 ILE 144 HG23 0.06 0.03 -0.55 -0.04 0.93 0.42 3kvkA1 ILE 144 HD13 -0.03 0.07 -0.20 -0.04 0.88 0.68 3kvkA1 ASN 145 H 0.01 0.52 0.24 -0.55 8.53 8.75 3kvkA1 ASN 145 HA -0.07 0.27 1.01 -0.75 4.76 5.22 3kvkA1 ASN 145 HB2 -0.17 0.03 0.19 -0.04 2.88 2.89 3kvkA1 ASN 145 HB3 -0.08 -0.03 -0.10 -0.04 2.79 2.54 3kvkA1 ASN 145 HD21 0.03 -0.06 0.00 -0.04 7.03 6.96 3kvkA1 ASN 145 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 3kvkA1 ARG 146 H -0.07 0.82 0.22 -0.55 8.46 8.87 3kvkA1 ARG 146 HA 0.02 -0.01 0.59 -0.75 4.34 4.18 3kvkA1 ARG 146 HB2 0.02 -0.03 0.15 -0.04 1.90 2.00 3kvkA1 ARG 146 HB3 0.04 0.07 -0.03 -0.04 1.80 1.84 3kvkA1 ARG 146 HG2 0.17 0.02 -0.02 -0.04 1.67 1.79 3kvkA1 ARG 146 HG3 0.04 0.01 0.13 -0.04 1.67 1.80 3kvkA1 ARG 146 HD2 0.04 -0.06 0.01 -0.04 3.22 3.18 3kvkA1 ARG 146 HD3 0.06 0.06 -0.08 -0.04 3.22 3.22 3kvkA1 TYR 147 H 0.10 0.08 -0.01 -0.55 8.29 7.91 3kvkA1 TYR 147 HA 0.02 0.16 0.41 -0.75 4.56 4.40 3kvkA1 TYR 147 HB2 0.05 -0.06 0.15 -0.04 3.06 3.16 3kvkA1 TYR 147 HB3 0.07 -0.11 -0.03 -0.04 2.98 2.88 3kvkA1 TYR 147 HD2 0.04 0.02 0.05 -0.04 7.15 7.22 3kvkA1 TYR 147 HE2 0.08 0.03 -0.00 -0.04 6.85 6.91 3kvkA1 GLY 148 H 0.09 -0.01 -0.15 -0.55 8.43 7.81 3kvkA1 GLY 148 HA2 -0.08 0.11 0.19 -0.51 4.01 3.73 3kvkA1 GLY 148 HA3 0.05 0.16 0.54 -0.51 4.01 4.24 3kvkA1 PHE 149 H 0.22 -0.02 -0.08 -0.55 8.34 7.90 3kvkA1 PHE 149 HA 0.01 0.03 0.19 -0.75 4.62 4.10 3kvkA1 PHE 149 HB2 0.03 0.20 -0.39 -0.04 3.15 2.95 3kvkA1 PHE 149 HB3 0.02 -0.02 0.07 -0.04 3.06 3.09 3kvkA1 PHE 149 HD2 0.02 0.15 -0.02 -0.04 7.28 7.39 3kvkA1 PHE 149 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 3kvkA1 PHE 149 HZ 0.08 0.03 -0.04 -0.04 7.32 7.35 3kvkA1 ASN 150 H 0.14 -0.03 -0.35 -0.55 8.53 7.75 3kvkA1 ASN 150 HA 0.10 0.13 0.23 -0.75 4.76 4.47 3kvkA1 ASN 150 HB2 0.07 0.04 -0.07 -0.04 2.88 2.88 3kvkA1 ASN 150 HB3 0.12 0.23 -0.05 -0.04 2.79 3.04 3kvkA1 ASN 150 HD21 -0.44 -0.05 -0.04 -0.04 7.03 6.47 3kvkA1 ASN 150 HD22 -0.01 0.06 -0.09 -0.04 7.74 7.65 3kvkA1 SER 151 H 0.08 0.69 0.30 -0.55 8.46 8.98 3kvkA1 SER 151 HA 0.21 0.11 0.79 -0.75 4.49 4.84 3kvkA1 SER 151 HB2 -0.00 0.18 -0.35 -0.04 3.95 3.73 3kvkA1 SER 151 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 3kvkA1 HIS 152 H -0.01 0.18 0.10 -0.55 8.41 8.13 3kvkA1 HIS 152 HA -0.14 0.12 0.61 -0.75 4.63 4.47 3kvkA1 HIS 152 HB2 -0.08 0.03 0.07 -0.04 3.26 3.24 3kvkA1 HIS 152 HB3 -0.11 -0.00 0.09 -0.04 3.20 3.14 3kvkA1 HIS 152 HD2 -0.46 0.01 -0.17 -0.04 6.97 6.31 3kvkA1 HIS 152 HE1 -0.16 0.02 -0.05 -0.04 7.75 7.52 3kvkA1 GLY 153 H 0.05 -0.07 -0.34 -0.55 8.43 7.53 3kvkA1 GLY 153 HA2 -0.00 0.32 -0.04 -0.51 4.01 3.78 3kvkA1 GLY 153 HA3 0.01 0.11 0.29 -0.51 4.01 3.91 3kvkA1 LEU 154 H -0.02 0.59 0.19 -0.55 8.37 8.59 3kvkA1 LEU 154 HA -0.03 0.04 0.21 -0.75 4.35 3.81 3kvkA1 LEU 154 HB2 -0.03 0.08 0.21 -0.04 1.64 1.86 3kvkA1 LEU 154 HB3 -0.04 0.03 -0.05 -0.04 1.64 1.53 3kvkA1 LEU 154 HG -0.04 0.05 -0.26 -0.04 1.64 1.35 3kvkA1 LEU 154 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.74 3kvkA1 LEU 154 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 3kvkA1 SER 155 H -0.02 0.17 -0.06 -0.55 8.46 8.01 3kvkA1 SER 155 HA -0.11 0.00 0.30 -0.75 4.49 3.93 3kvkA1 SER 155 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 3kvkA1 SER 155 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 3kvkA1 VAL 156 H 0.02 0.21 -0.22 -0.55 8.24 7.70 3kvkA1 VAL 156 HA 0.11 0.07 0.41 -0.75 4.13 3.96 3kvkA1 VAL 156 HB 0.06 0.10 -0.03 -0.04 2.12 2.20 3kvkA1 VAL 156 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 3kvkA1 VAL 156 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 3kvkA1 VAL 157 H 0.02 0.40 -0.23 -0.55 8.24 7.88 3kvkA1 VAL 157 HA 0.04 0.11 0.38 -0.75 4.13 3.90 3kvkA1 VAL 157 HB -0.01 0.06 0.03 -0.04 2.12 2.15 3kvkA1 VAL 157 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.72 3kvkA1 VAL 157 HG23 0.04 0.05 -0.03 -0.04 0.95 0.97 3kvkA1 GLU 158 H -0.07 0.67 -0.13 -0.55 8.60 8.52 3kvkA1 GLU 158 HA -0.07 0.05 0.38 -0.75 4.29 3.89 3kvkA1 GLU 158 HB2 -0.13 0.00 0.03 -0.04 2.09 1.95 3kvkA1 GLU 158 HB3 -0.30 0.05 0.17 -0.04 1.99 1.87 3kvkA1 GLU 158 HG2 -0.21 -0.05 -0.21 -0.04 2.34 1.82 3kvkA1 GLU 158 HG3 -0.13 0.17 0.01 -0.04 2.34 2.36 3kvkA1 HIS 159 H -0.14 0.46 -0.13 -0.55 8.41 8.06 3kvkA1 HIS 159 HA -0.00 0.03 0.43 -0.75 4.63 4.34 3kvkA1 HIS 159 HB2 -0.01 0.09 0.16 -0.04 3.26 3.46 3kvkA1 HIS 159 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.16 3kvkA1 HIS 159 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 3kvkA1 HIS 159 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.61 3kvkA1 ARG 160 H 0.07 0.47 -0.15 -0.55 8.46 8.29 3kvkA1 ARG 160 HA 0.05 -0.00 0.48 -0.75 4.34 4.12 3kvkA1 ARG 160 HB2 0.06 0.07 0.15 -0.04 1.90 2.14 3kvkA1 ARG 160 HB3 0.03 0.09 0.15 -0.04 1.80 2.03 3kvkA1 ARG 160 HG2 0.03 0.06 0.00 -0.04 1.67 1.72 3kvkA1 ARG 160 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 3kvkA1 ARG 160 HD2 0.06 0.17 -0.06 -0.04 3.22 3.35 3kvkA1 ARG 160 HD3 0.04 -0.08 -0.29 -0.04 3.22 2.85 3kvkA1 LEU 161 H 0.01 0.59 -0.10 -0.55 8.37 8.32 3kvkA1 LEU 161 HA 0.02 0.02 0.47 -0.75 4.35 4.11 3kvkA1 LEU 161 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 3kvkA1 LEU 161 HB3 0.00 0.02 0.01 -0.04 1.64 1.64 3kvkA1 LEU 161 HG -0.01 0.12 0.03 -0.04 1.64 1.74 3kvkA1 LEU 161 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 3kvkA1 LEU 161 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 3kvkA1 ARG 162 H 0.01 0.60 -0.05 -0.55 8.46 8.47 3kvkA1 ARG 162 HA 0.02 0.02 0.49 -0.75 4.34 4.13 3kvkA1 ARG 162 HB2 0.06 0.07 0.19 -0.04 1.90 2.18 3kvkA1 ARG 162 HB3 0.05 -0.07 0.03 -0.04 1.80 1.76 3kvkA1 ARG 162 HG2 0.00 -0.02 0.06 -0.04 1.67 1.66 3kvkA1 ARG 162 HG3 -0.02 0.17 0.07 -0.04 1.67 1.84 3kvkA1 ARG 162 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 3kvkA1 ARG 162 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.17 3kvkA1 ALA 163 H 0.04 0.44 -0.40 -0.55 8.40 7.93 3kvkA1 ALA 163 HA 0.03 0.00 0.37 -0.75 4.34 3.98 3kvkA1 ALA 163 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 3kvkA1 ARG 164 H 0.03 0.44 -0.53 -0.55 8.46 7.84 3kvkA1 ARG 164 HA 0.02 0.13 0.91 -0.75 4.34 4.65 3kvkA1 ARG 164 HB2 0.03 -0.11 0.18 -0.04 1.90 1.96 3kvkA1 ARG 164 HB3 0.03 0.03 -0.06 -0.04 1.80 1.77 3kvkA1 ARG 164 HG2 0.03 0.21 0.09 -0.04 1.67 1.96 3kvkA1 ARG 164 HG3 0.03 0.03 -0.07 -0.04 1.67 1.62 3kvkA1 ARG 164 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 3kvkA1 ARG 164 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 3kvkA1 GLN 165 H 0.03 0.45 -0.10 -0.55 8.47 8.31 3kvkA1 GLN 165 HA 0.03 0.12 0.31 -0.75 4.36 4.06 3kvkA1 GLN 165 HB2 0.03 0.06 0.22 -0.04 2.15 2.42 3kvkA1 GLN 165 HB3 0.03 -0.04 0.17 -0.04 2.02 2.14 3kvkA1 GLN 165 HG2 0.05 -0.06 -0.15 -0.04 2.40 2.20 3kvkA1 GLN 165 HG3 0.05 0.05 0.06 -0.04 2.39 2.51 3kvkA1 GLN 165 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.99 3kvkA1 GLN 165 HE22 0.16 0.12 0.00 -0.04 7.69 7.93 3kvkA1 GLN 166 H 0.02 0.14 -0.13 -0.55 8.47 7.95 3kvkA1 GLN 166 HA 0.01 0.14 0.48 -0.75 4.36 4.24 3kvkA1 GLN 166 HB2 0.01 -0.00 0.05 -0.04 2.15 2.17 3kvkA1 GLN 166 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 3kvkA1 GLN 166 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3kvkA1 GLN 166 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 3kvkA1 GLN 166 HE21 0.04 0.06 -0.05 -0.04 6.97 6.98 3kvkA1 GLN 166 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.63 3kvkA1 LYS 167 H 0.01 0.11 -0.21 -0.55 8.42 7.78 3kvkA1 LYS 167 HA -0.00 0.05 0.52 -0.75 4.32 4.14 3kvkA1 LYS 167 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 3kvkA1 LYS 167 HB3 0.02 0.16 0.16 -0.04 1.79 2.09 3kvkA1 LYS 167 HG2 0.01 0.01 -0.25 -0.04 1.46 1.20 3kvkA1 LYS 167 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 3kvkA1 LYS 167 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 3kvkA1 LYS 167 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 3kvkA1 LYS 167 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3kvkA1 LYS 167 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 3kvkA1 GLN 168 H 0.01 0.53 -0.17 -0.55 8.47 8.30 3kvkA1 GLN 168 HA -0.02 0.00 0.43 -0.75 4.36 4.02 3kvkA1 GLN 168 HB2 0.03 -0.02 0.09 -0.04 2.15 2.22 3kvkA1 GLN 168 HB3 0.01 0.21 0.14 -0.04 2.02 2.33 3kvkA1 GLN 168 HG2 0.02 0.07 0.01 -0.04 2.40 2.46 3kvkA1 GLN 168 HG3 -0.01 -0.00 -0.14 -0.04 2.39 2.19 3kvkA1 GLN 168 HE21 -0.00 0.25 -0.01 -0.04 6.97 7.16 3kvkA1 GLN 168 HE22 -0.05 -0.09 0.05 -0.04 7.69 7.56 3kvkA1 ALA 169 H -0.01 0.39 -0.16 -0.55 8.40 8.07 3kvkA1 ALA 169 HA -0.03 0.05 0.40 -0.75 4.34 4.02 3kvkA1 ALA 169 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 3kvkA1 LYS 170 H -0.02 0.38 -0.30 -0.55 8.42 7.92 3kvkA1 LYS 170 HA -0.03 0.04 0.51 -0.75 4.32 4.08 3kvkA1 LYS 170 HB2 -0.03 0.13 0.16 -0.04 1.87 2.09 3kvkA1 LYS 170 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 3kvkA1 LYS 170 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.38 3kvkA1 LYS 170 HG3 -0.01 0.20 0.09 -0.04 1.46 1.69 3kvkA1 LYS 170 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3kvkA1 LYS 170 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3kvkA1 LYS 170 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3kvkA1 LYS 170 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3kvkA1 LEU 171 H -0.07 0.47 -0.05 -0.55 8.37 8.16 3kvkA1 LEU 171 HA -0.14 0.01 0.41 -0.75 4.35 3.88 3kvkA1 LEU 171 HB2 -0.17 0.07 0.23 -0.04 1.64 1.73 3kvkA1 LEU 171 HB3 -0.45 0.08 0.04 -0.04 1.64 1.27 3kvkA1 LEU 171 HG -0.10 0.08 0.06 -0.04 1.64 1.64 3kvkA1 LEU 171 HD13 -0.12 -0.04 -0.08 -0.04 0.93 0.65 3kvkA1 LEU 171 HD23 -0.23 -0.01 -0.01 -0.04 0.89 0.60 3kvkA1 THR 172 H -0.10 0.74 -0.07 -0.55 8.28 8.30 3kvkA1 THR 172 HA -0.15 -0.06 0.11 -0.75 4.39 3.54 3kvkA1 THR 172 HB -0.05 0.11 0.12 -0.04 4.32 4.45 3kvkA1 THR 172 HG23 -0.10 -0.01 -0.10 -0.04 1.22 0.97 3kvkA1 GLU 173 H -0.04 0.52 -0.15 -0.55 8.60 8.38 3kvkA1 GLU 173 HA -0.01 -0.00 0.46 -0.75 4.29 3.98 3kvkA1 GLU 173 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 3kvkA1 GLU 173 HB3 -0.03 0.11 0.17 -0.04 1.99 2.21 3kvkA1 GLU 173 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 3kvkA1 GLU 173 HG3 -0.02 0.00 -0.12 -0.04 2.34 2.17 3kvkA1 ASP 174 H -0.06 0.36 -0.55 -0.55 8.40 7.60 3kvkA1 ASP 174 HA -0.03 0.00 0.55 -0.75 4.63 4.40 3kvkA1 ASP 174 HB2 -0.07 0.15 0.22 -0.04 2.71 2.97 3kvkA1 ASP 174 HB3 -0.06 -0.06 0.05 -0.04 2.70 2.59 3kvkA1 GLY 175 H -0.07 0.53 -0.38 -0.55 8.43 7.97 3kvkA1 GLY 175 HA2 -0.08 0.23 0.29 -0.51 4.01 3.95 3kvkA1 GLY 175 HA3 -0.01 -0.02 0.62 -0.51 4.01 4.08 3kvkA1 LEU 176 H -0.14 0.41 0.01 -0.55 8.37 8.11 3kvkA1 LEU 176 HA 0.02 0.42 0.97 -0.75 4.35 5.00 3kvkA1 LEU 176 HB2 -0.42 -0.09 0.00 -0.04 1.64 1.10 3kvkA1 LEU 176 HB3 -0.64 -0.08 0.01 -0.04 1.64 0.89 3kvkA1 LEU 176 HG -0.07 0.02 -0.51 -0.04 1.64 1.04 3kvkA1 LEU 176 HD13 -0.15 -0.04 -0.06 -0.04 0.93 0.64 3kvkA1 LEU 176 HD23 0.14 0.08 0.06 -0.04 0.89 1.12 3kvkA1 PRO 177 HA -0.17 0.05 0.39 -0.51 4.44 4.20 3kvkA1 PRO 177 HB2 -0.22 -0.07 -0.13 -0.04 2.28 1.82 3kvkA1 PRO 177 HB3 -0.52 0.03 0.03 -0.04 2.02 1.52 3kvkA1 PRO 177 HG2 -2.09 0.00 -0.13 -0.04 2.03 -0.23 3kvkA1 PRO 177 HG3 -0.62 0.11 -0.00 -0.04 2.03 1.47 3kvkA1 PRO 177 HD2 -0.23 0.16 0.20 -0.04 3.68 3.77 3kvkA1 PRO 177 HD3 -0.31 0.23 -0.51 -0.04 3.65 3.03 3kvkA1 LEU 178 H -0.09 0.18 0.21 -0.55 8.37 8.13 3kvkA1 LEU 178 HA 0.08 0.20 1.06 -0.75 4.35 4.95 3kvkA1 LEU 178 HB2 0.10 0.04 0.01 -0.04 1.64 1.75 3kvkA1 LEU 178 HB3 -0.02 0.01 0.19 -0.04 1.64 1.78 3kvkA1 LEU 178 HG -0.08 -0.00 -0.30 -0.04 1.64 1.22 3kvkA1 LEU 178 HD13 -0.01 0.00 0.02 -0.04 0.93 0.89 3kvkA1 LEU 178 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.88 3kvkA1 GLY 179 H -0.14 0.84 0.44 -0.55 8.43 9.02 3kvkA1 GLY 179 HA2 -0.93 0.28 1.06 -0.51 4.01 3.90 3kvkA1 GLY 179 HA3 -1.33 -0.06 0.25 -0.51 4.01 2.36 3kvkA1 VAL 180 H -0.30 0.73 0.32 -0.55 8.24 8.45 3kvkA1 VAL 180 HA -0.11 0.11 0.95 -0.75 4.13 4.33 3kvkA1 VAL 180 HB -0.07 0.07 0.04 -0.04 2.12 2.13 3kvkA1 VAL 180 HG13 -0.05 -0.03 -0.24 -0.04 0.97 0.61 3kvkA1 VAL 180 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.57 3kvkA1 ASN 181 H -0.05 0.73 0.26 -0.55 8.53 8.92 3kvkA1 ASN 181 HA 0.04 0.11 0.82 -0.75 4.76 4.97 3kvkA1 ASN 181 HB2 0.04 0.01 -0.13 -0.04 2.88 2.76 3kvkA1 ASN 181 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.72 3kvkA1 ASN 181 HD21 0.10 -0.06 -0.20 -0.04 7.03 6.83 3kvkA1 ASN 181 HD22 0.09 0.01 -0.20 -0.04 7.74 7.59 3kvkA1 LEU 182 H 0.05 0.77 0.41 -0.55 8.37 9.06 3kvkA1 LEU 182 HA -0.04 0.10 0.89 -0.75 4.35 4.54 3kvkA1 LEU 182 HB2 0.19 -0.02 0.21 -0.04 1.64 1.97 3kvkA1 LEU 182 HB3 0.10 0.06 0.08 -0.04 1.64 1.84 3kvkA1 LEU 182 HG 0.04 0.02 -0.11 -0.04 1.64 1.55 3kvkA1 LEU 182 HD13 0.08 0.02 -0.16 -0.04 0.93 0.82 3kvkA1 LEU 182 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 3kvkA1 GLY 183 H -0.20 0.76 0.22 -0.55 8.43 8.65 3kvkA1 GLY 183 HA2 -0.04 0.22 0.90 -0.51 4.01 4.58 3kvkA1 GLY 183 HA3 -0.81 -0.07 0.20 -0.51 4.01 2.82 3kvkA1 LYS 184 H 0.01 0.23 0.13 -0.55 8.42 8.24 3kvkA1 LYS 184 HA -0.21 0.13 0.85 -0.75 4.32 4.34 3kvkA1 LYS 184 HB2 -0.15 -0.00 0.05 -0.04 1.87 1.73 3kvkA1 LYS 184 HB3 -0.60 0.08 -0.05 -0.04 1.79 1.17 3kvkA1 LYS 184 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 3kvkA1 LYS 184 HG3 0.15 -0.03 -0.01 -0.04 1.46 1.54 3kvkA1 LYS 184 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.52 3kvkA1 LYS 184 HD3 0.12 -0.00 -0.07 -0.04 1.68 1.69 3kvkA1 LYS 184 HE2 0.06 0.01 -0.17 -0.04 2.99 2.85 3kvkA1 LYS 184 HE3 -0.01 0.04 -0.16 -0.04 2.99 2.83 3kvkA1 ASN 185 H -0.06 0.08 0.17 -0.55 8.53 8.17 3kvkA1 ASN 185 HA 0.05 0.15 0.39 -0.75 4.76 4.61 3kvkA1 ASN 185 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.92 3kvkA1 ASN 185 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 3kvkA1 ASN 185 HD21 -0.00 0.53 -0.09 -0.04 7.03 7.43 3kvkA1 ASN 185 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.67 3kvkA1 LYS 186 H 0.06 0.17 0.18 -0.55 8.42 8.28 3kvkA1 LYS 186 HA 0.05 0.10 0.38 -0.75 4.32 4.09 3kvkA1 LYS 186 HB2 0.05 0.07 0.17 -0.04 1.87 2.11 3kvkA1 LYS 186 HB3 0.04 -0.05 0.15 -0.04 1.79 1.89 3kvkA1 LYS 186 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 3kvkA1 LYS 186 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 3kvkA1 LYS 186 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 3kvkA1 LYS 186 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 3kvkA1 LYS 186 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.95 3kvkA1 LYS 186 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 3kvkA1 THR 187 H 0.02 0.01 -0.16 -0.55 8.28 7.60 3kvkA1 THR 187 HA 0.01 0.22 0.50 -0.75 4.39 4.38 3kvkA1 THR 187 HB 0.01 0.04 0.10 -0.04 4.32 4.43 3kvkA1 THR 187 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 3kvkA1 SER 188 H 0.01 0.27 -0.63 -0.55 8.46 7.56 3kvkA1 SER 188 HA -0.00 -0.04 0.28 -0.75 4.49 3.98 3kvkA1 SER 188 HB2 -0.02 -0.13 0.08 -0.04 3.95 3.84 3kvkA1 SER 188 HB3 -0.01 0.17 -0.03 -0.04 3.93 4.02 3kvkA1 VAL 189 H 0.00 0.07 0.18 -0.55 8.24 7.94 3kvkA1 VAL 189 HA 0.01 0.24 0.67 -0.75 4.13 4.30 3kvkA1 VAL 189 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3kvkA1 VAL 189 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 3kvkA1 VAL 189 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 3kvkA1 ASP 190 H 0.00 0.04 -0.19 -0.55 8.40 7.71 3kvkA1 ASP 190 HA 0.02 0.20 0.77 -0.75 4.63 4.86 3kvkA1 ASP 190 HB2 0.01 0.15 -0.16 -0.04 2.71 2.67 3kvkA1 ASP 190 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 3kvkA1 ALA 191 H 0.04 0.29 0.02 -0.55 8.40 8.21 3kvkA1 ALA 191 HA -0.03 0.04 0.26 -0.75 4.34 3.86 3kvkA1 ALA 191 HB3 0.14 0.05 0.04 -0.04 1.41 1.60 3kvkA1 ALA 192 H 0.09 0.11 -0.12 -0.55 8.40 7.93 3kvkA1 ALA 192 HA 0.23 0.12 0.39 -0.75 4.34 4.33 3kvkA1 ALA 192 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 3kvkA1 GLU 193 H 0.04 0.11 -0.33 -0.55 8.60 7.87 3kvkA1 GLU 193 HA 0.03 0.12 0.47 -0.75 4.29 4.16 3kvkA1 GLU 193 HB2 0.02 -0.01 0.07 -0.04 2.09 2.12 3kvkA1 GLU 193 HB3 0.00 0.06 0.09 -0.04 1.99 2.10 3kvkA1 GLU 193 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 3kvkA1 GLU 193 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.14 3kvkA1 ASP 194 H -0.05 0.37 -0.07 -0.55 8.40 8.10 3kvkA1 ASP 194 HA -0.08 -0.00 0.57 -0.75 4.63 4.36 3kvkA1 ASP 194 HB2 -0.27 0.18 0.24 -0.04 2.71 2.82 3kvkA1 ASP 194 HB3 -0.32 0.10 0.13 -0.04 2.70 2.57 3kvkA1 TYR 195 H -0.09 0.46 -0.10 -0.55 8.29 8.01 3kvkA1 TYR 195 HA -0.00 0.05 0.39 -0.75 4.56 4.24 3kvkA1 TYR 195 HB2 0.01 0.09 0.12 -0.04 3.06 3.24 3kvkA1 TYR 195 HB3 0.01 0.00 -0.01 -0.04 2.98 2.95 3kvkA1 TYR 195 HD2 0.01 -0.01 -0.11 -0.04 7.15 7.00 3kvkA1 TYR 195 HE2 0.03 0.07 -0.07 -0.04 6.85 6.85 3kvkA1 ALA 196 H 0.10 0.46 -0.19 -0.55 8.40 8.22 3kvkA1 ALA 196 HA 0.06 0.06 0.40 -0.75 4.34 4.11 3kvkA1 ALA 196 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3kvkA1 GLU 197 H 0.01 0.52 -0.18 -0.55 8.60 8.41 3kvkA1 GLU 197 HA -0.00 0.05 0.48 -0.75 4.29 4.07 3kvkA1 GLU 197 HB2 -0.03 0.13 0.22 -0.04 2.09 2.37 3kvkA1 GLU 197 HB3 -0.02 -0.08 0.05 -0.04 1.99 1.90 3kvkA1 GLU 197 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3kvkA1 GLU 197 HG3 -0.01 0.25 0.12 -0.04 2.34 2.66 3kvkA1 GLY 198 H 0.00 0.46 -0.13 -0.55 8.43 8.21 3kvkA1 GLY 198 HA2 -0.01 -0.06 0.41 -0.51 4.01 3.83 3kvkA1 GLY 198 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 3kvkA1 VAL 199 H 0.04 0.49 -0.20 -0.55 8.24 8.02 3kvkA1 VAL 199 HA 0.03 0.01 0.39 -0.75 4.13 3.80 3kvkA1 VAL 199 HB 0.03 0.11 0.12 -0.04 2.12 2.34 3kvkA1 VAL 199 HG13 0.03 0.02 -0.23 -0.04 0.97 0.75 3kvkA1 VAL 199 HG23 0.06 0.06 0.01 -0.04 0.95 1.03 3kvkA1 ARG 200 H 0.01 0.40 -0.15 -0.55 8.46 8.17 3kvkA1 ARG 200 HA 0.00 0.13 0.36 -0.75 4.34 4.08 3kvkA1 ARG 200 HB2 -0.00 0.01 0.17 -0.04 1.90 2.03 3kvkA1 ARG 200 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 3kvkA1 ARG 200 HG2 0.01 0.07 0.01 -0.04 1.67 1.71 3kvkA1 ARG 200 HG3 0.01 0.14 0.07 -0.04 1.67 1.85 3kvkA1 ARG 200 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 3kvkA1 ARG 200 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 3kvkA1 VAL 201 H -0.01 0.38 -0.19 -0.55 8.24 7.87 3kvkA1 VAL 201 HA -0.04 0.13 0.57 -0.75 4.13 4.03 3kvkA1 VAL 201 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 3kvkA1 VAL 201 HG13 -0.07 -0.04 -0.17 -0.04 0.97 0.65 3kvkA1 VAL 201 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.86 3kvkA1 LEU 202 H -0.02 0.53 0.08 -0.55 8.37 8.41 3kvkA1 LEU 202 HA -0.03 0.18 0.82 -0.75 4.35 4.57 3kvkA1 LEU 202 HB2 -0.02 0.10 0.03 -0.04 1.64 1.71 3kvkA1 LEU 202 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.51 3kvkA1 LEU 202 HG -0.04 -0.07 -0.12 -0.04 1.64 1.37 3kvkA1 LEU 202 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.71 3kvkA1 LEU 202 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.66 3kvkA1 GLY 203 H 0.00 0.31 -0.06 -0.55 8.43 8.13 3kvkA1 GLY 203 HA2 0.02 -0.08 0.40 -0.51 4.01 3.84 3kvkA1 GLY 203 HA3 0.03 0.23 0.38 -0.51 4.01 4.14 3kvkA1 PRO 204 HA 0.14 0.31 0.55 -0.51 4.44 4.94 3kvkA1 PRO 204 HB2 -0.06 -0.04 -0.06 -0.04 2.28 2.08 3kvkA1 PRO 204 HB3 -0.16 -0.07 0.12 -0.04 2.02 1.87 3kvkA1 PRO 204 HG2 -0.05 0.05 0.04 -0.04 2.03 2.03 3kvkA1 PRO 204 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 3kvkA1 PRO 204 HD2 -0.01 0.05 -0.61 -0.04 3.68 3.07 3kvkA1 PRO 204 HD3 0.00 0.25 -0.05 -0.04 3.65 3.82 3kvkA1 LEU 205 H 0.02 0.38 -0.69 -0.55 8.37 7.55 3kvkA1 LEU 205 HA 0.07 0.15 0.74 -0.75 4.35 4.55 3kvkA1 LEU 205 HB2 -0.01 0.07 0.03 -0.04 1.64 1.70 3kvkA1 LEU 205 HB3 0.01 -0.11 0.06 -0.04 1.64 1.55 3kvkA1 LEU 205 HG -0.00 0.00 -0.24 -0.04 1.64 1.36 3kvkA1 LEU 205 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 3kvkA1 LEU 205 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 3kvkA1 ALA 206 H 0.02 0.48 -0.16 -0.55 8.40 8.19 3kvkA1 ALA 206 HA -0.05 0.08 0.87 -0.75 4.34 4.49 3kvkA1 ALA 206 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.22 3kvkA1 ASP 207 H -0.10 0.39 0.32 -0.55 8.40 8.47 3kvkA1 ASP 207 HA 0.02 0.20 0.71 -0.75 4.63 4.80 3kvkA1 ASP 207 HB2 -0.17 0.00 0.18 -0.04 2.71 2.68 3kvkA1 ASP 207 HB3 -0.60 0.04 0.02 -0.04 2.70 2.12 3kvkA1 TYR 208 H -0.17 0.28 0.24 -0.55 8.29 8.08 3kvkA1 TYR 208 HA 0.06 0.28 0.48 -0.75 4.56 4.63 3kvkA1 TYR 208 HB2 0.06 0.02 -0.07 -0.04 3.06 3.04 3kvkA1 TYR 208 HB3 0.09 0.10 -0.13 -0.04 2.98 3.00 3kvkA1 TYR 208 HD2 0.07 0.09 -0.47 -0.04 7.15 6.80 3kvkA1 TYR 208 HE2 0.19 -0.03 -0.36 -0.04 6.85 6.62 3kvkA1 LEU 209 H 0.18 0.86 0.29 -0.55 8.37 9.16 3kvkA1 LEU 209 HA 0.03 0.23 0.98 -0.75 4.35 4.83 3kvkA1 LEU 209 HB2 0.08 0.07 0.09 -0.04 1.64 1.84 3kvkA1 LEU 209 HB3 0.06 -0.09 -0.03 -0.04 1.64 1.53 3kvkA1 LEU 209 HG 0.04 0.09 -0.18 -0.04 1.64 1.55 3kvkA1 LEU 209 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3kvkA1 LEU 209 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.69 3kvkA1 VAL 210 H 0.07 0.57 0.35 -0.55 8.24 8.68 3kvkA1 VAL 210 HA 0.11 0.32 0.97 -0.75 4.13 4.77 3kvkA1 VAL 210 HB 0.10 -0.16 0.03 -0.04 2.12 2.05 3kvkA1 VAL 210 HG13 0.09 -0.02 -0.40 -0.04 0.97 0.60 3kvkA1 VAL 210 HG23 0.31 0.02 -0.41 -0.04 0.95 0.83 3kvkA1 VAL 211 H 0.01 0.80 0.27 -0.55 8.24 8.77 3kvkA1 VAL 211 HA -0.06 0.12 0.88 -0.75 4.13 4.32 3kvkA1 VAL 211 HB -0.11 0.03 0.21 -0.04 2.12 2.22 3kvkA1 VAL 211 HG13 -0.57 -0.02 -0.17 -0.04 0.97 0.16 3kvkA1 VAL 211 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.78 3kvkA1 ASN 212 H 0.10 0.53 0.20 -0.55 8.53 8.82 3kvkA1 ASN 212 HA 0.08 0.04 0.56 -0.75 4.76 4.69 3kvkA1 ASN 212 HB2 0.12 0.01 -0.06 -0.04 2.88 2.92 3kvkA1 ASN 212 HB3 0.22 0.10 0.15 -0.04 2.79 3.22 3kvkA1 ASN 212 HD21 0.30 -0.05 -0.13 -0.04 7.03 7.12 3kvkA1 ASN 212 HD22 0.31 0.02 -0.13 -0.04 7.74 7.90 3kvkA1 VAL 213 H 0.05 0.44 0.26 -0.55 8.24 8.44 3kvkA1 VAL 213 HA 0.11 0.16 0.64 -0.75 4.13 4.28 3kvkA1 VAL 213 HB -0.06 0.06 -0.14 -0.04 2.12 1.93 3kvkA1 VAL 213 HG13 0.01 0.05 -0.04 -0.04 0.97 0.94 3kvkA1 VAL 213 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.84 3kvkA1 SER 214 H 0.11 -0.02 -0.22 -0.55 8.46 7.79 3kvkA1 SER 214 HA 0.04 0.22 0.82 -0.75 4.49 4.82 3kvkA1 SER 214 HB2 0.04 -0.04 -0.13 -0.04 3.95 3.78 3kvkA1 SER 214 HB3 0.04 0.05 -0.09 -0.04 3.93 3.89 3kvkA1 SER 215 H 0.10 0.08 -0.12 -0.55 8.46 7.98 3kvkA1 SER 215 HA 0.02 0.14 0.56 -0.75 4.49 4.46 3kvkA1 SER 215 HB2 0.05 0.04 0.02 -0.04 3.95 4.02 3kvkA1 SER 215 HB3 -0.17 0.05 0.04 -0.04 3.93 3.81 3kvkA1 PRO 216 HA -0.02 0.11 0.43 -0.51 4.44 4.45 3kvkA1 PRO 216 HB2 -0.01 0.07 -0.10 -0.04 2.28 2.19 3kvkA1 PRO 216 HB3 -0.00 0.05 -0.02 -0.04 2.02 2.01 3kvkA1 PRO 216 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.97 3kvkA1 PRO 216 HG3 0.00 0.02 -0.05 -0.04 2.03 1.97 3kvkA1 PRO 216 HD2 -0.01 -0.02 0.22 -0.04 3.68 3.83 3kvkA1 PRO 216 HD3 0.01 0.32 0.26 -0.04 3.65 4.20 3kvkA1 ASN 217 H -0.14 -0.02 -0.58 -0.55 8.53 7.24 3kvkA1 ASN 217 HA -0.06 0.30 0.57 -0.75 4.76 4.82 3kvkA1 ASN 217 HB2 -0.15 -0.12 -0.04 -0.04 2.88 2.53 3kvkA1 ASN 217 HB3 -0.06 0.09 0.05 -0.04 2.79 2.83 3kvkA1 ASN 217 HD21 0.01 0.21 0.07 -0.04 7.03 7.28 3kvkA1 ASN 217 HD22 -0.01 -0.13 -0.02 -0.04 7.74 7.54 3kvkA1 THR 218 H -0.15 0.21 -0.22 -0.55 8.28 7.58 3kvkA1 THR 218 HA -0.08 0.23 0.78 -0.75 4.39 4.56 3kvkA1 THR 218 HB -0.17 -0.08 0.01 -0.04 4.32 4.03 3kvkA1 THR 218 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 3kvkA1 ALA 219 H -0.02 0.20 0.06 -0.55 8.40 8.10 3kvkA1 ALA 219 HA -0.01 0.00 0.28 -0.75 4.34 3.86 3kvkA1 ALA 219 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3kvkA1 GLY 220 H 0.00 0.13 0.18 -0.55 8.43 8.20 3kvkA1 GLY 220 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 3kvkA1 GLY 220 HA3 0.02 0.20 0.40 -0.51 4.01 4.12 3kvkA1 LEU 221 H 0.02 0.48 -0.41 -0.55 8.37 7.92 3kvkA1 LEU 221 HA 0.09 0.07 0.19 -0.75 4.35 3.94 3kvkA1 LEU 221 HB2 0.04 0.04 -0.04 -0.04 1.64 1.63 3kvkA1 LEU 221 HB3 0.02 0.08 0.02 -0.04 1.64 1.72 3kvkA1 LEU 221 HG 0.16 0.01 -0.13 -0.04 1.64 1.63 3kvkA1 LEU 221 HD13 0.27 0.02 -0.02 -0.04 0.93 1.16 3kvkA1 LEU 221 HD23 0.15 0.02 -0.09 -0.04 0.89 0.93 3kvkA1 ARG 222 H 0.02 0.11 -0.17 -0.55 8.46 7.87 3kvkA1 ARG 222 HA 0.04 0.43 0.33 -0.75 4.34 4.38 3kvkA1 ARG 222 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 3kvkA1 ARG 222 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 3kvkA1 ARG 222 HG2 0.02 -0.04 -0.09 -0.04 1.67 1.52 3kvkA1 ARG 222 HG3 0.01 0.13 -0.18 -0.04 1.67 1.59 3kvkA1 ARG 222 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 3kvkA1 ARG 222 HD3 0.01 0.03 -0.23 -0.04 3.22 2.98 3kvkA1 SER 223 H 0.03 0.24 -0.43 -0.55 8.46 7.75 3kvkA1 SER 223 HA 0.02 0.06 0.56 -0.75 4.49 4.37 3kvkA1 SER 223 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 3kvkA1 SER 223 HB3 0.02 -0.04 0.07 -0.04 3.93 3.93 3kvkA1 LEU 224 H 0.04 0.53 -0.33 -0.55 8.37 8.06 3kvkA1 LEU 224 HA 0.04 -0.00 0.53 -0.75 4.35 4.16 3kvkA1 LEU 224 HB2 0.06 0.23 0.12 -0.04 1.64 2.00 3kvkA1 LEU 224 HB3 0.04 -0.05 0.11 -0.04 1.64 1.69 3kvkA1 LEU 224 HG 0.09 0.07 0.08 -0.04 1.64 1.84 3kvkA1 LEU 224 HD13 0.23 -0.02 0.01 -0.04 0.93 1.10 3kvkA1 LEU 224 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 3kvkA1 GLN 225 H 0.02 0.18 -0.63 -0.55 8.47 7.49 3kvkA1 GLN 225 HA 0.01 0.14 0.62 -0.75 4.36 4.37 3kvkA1 GLN 225 HB2 0.01 0.09 0.16 -0.04 2.15 2.38 3kvkA1 GLN 225 HB3 0.01 -0.11 0.10 -0.04 2.02 1.97 3kvkA1 GLN 225 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 3kvkA1 GLN 225 HG3 0.02 0.13 0.11 -0.04 2.39 2.61 3kvkA1 GLN 225 HE21 0.02 -0.18 0.07 -0.04 6.97 6.84 3kvkA1 GLN 225 HE22 0.02 0.57 0.26 -0.04 7.69 8.50 3kvkA1 GLY 226 H 0.01 0.31 -0.21 -0.55 8.43 7.99 3kvkA1 GLY 226 HA2 0.01 0.06 0.55 -0.51 4.01 4.12 3kvkA1 GLY 226 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 3kvkA1 LYS 227 H 0.01 0.10 0.14 -0.55 8.42 8.11 3kvkA1 LYS 227 HA 0.00 0.20 0.02 -0.75 4.32 3.79 3kvkA1 LYS 227 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 3kvkA1 LYS 227 HB3 0.00 -0.09 0.20 -0.04 1.79 1.87 3kvkA1 LYS 227 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 3kvkA1 LYS 227 HG3 0.00 0.05 -0.03 -0.04 1.46 1.44 3kvkA1 LYS 227 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 3kvkA1 LYS 227 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3kvkA1 LYS 227 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3kvkA1 LYS 227 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 3kvkA1 ALA 228 H 0.01 0.11 0.09 -0.55 8.40 8.07 3kvkA1 ALA 228 HA 0.01 0.13 0.27 -0.75 4.34 3.99 3kvkA1 ALA 228 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3kvkA1 GLU 229 H 0.01 0.09 -0.28 -0.55 8.60 7.88 3kvkA1 GLU 229 HA 0.01 0.11 0.69 -0.75 4.29 4.35 3kvkA1 GLU 229 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 3kvkA1 GLU 229 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 3kvkA1 GLU 229 HG2 0.02 0.05 -0.15 -0.04 2.34 2.21 3kvkA1 GLU 229 HG3 0.03 0.04 -0.31 -0.04 2.34 2.05 3kvkA1 LEU 230 H 0.01 0.30 -0.23 -0.55 8.37 7.91 3kvkA1 LEU 230 HA -0.00 0.11 0.73 -0.75 4.35 4.43 3kvkA1 LEU 230 HB2 0.00 0.20 -0.04 -0.04 1.64 1.76 3kvkA1 LEU 230 HB3 -0.00 0.03 0.07 -0.04 1.64 1.69 3kvkA1 LEU 230 HG -0.01 -0.08 -0.21 -0.04 1.64 1.31 3kvkA1 LEU 230 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 3kvkA1 LEU 230 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3kvkA1 ARG 231 H 0.00 0.54 -0.08 -0.55 8.46 8.37 3kvkA1 ARG 231 HA -0.00 0.08 0.40 -0.75 4.34 4.07 3kvkA1 ARG 231 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 3kvkA1 ARG 231 HB3 0.00 0.09 0.11 -0.04 1.80 1.97 3kvkA1 ARG 231 HG2 0.00 -0.02 -0.17 -0.04 1.67 1.44 3kvkA1 ARG 231 HG3 -0.00 0.04 0.02 -0.04 1.67 1.68 3kvkA1 ARG 231 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.13 3kvkA1 ARG 231 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 3kvkA1 ARG 232 H 0.01 0.31 -0.14 -0.55 8.46 8.08 3kvkA1 ARG 232 HA 0.01 0.08 0.47 -0.75 4.34 4.14 3kvkA1 ARG 232 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 3kvkA1 ARG 232 HB3 0.02 -0.03 0.22 -0.04 1.80 1.96 3kvkA1 ARG 232 HG2 0.03 -0.02 -0.28 -0.04 1.67 1.35 3kvkA1 ARG 232 HG3 0.02 0.00 -0.02 -0.04 1.67 1.63 3kvkA1 ARG 232 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 3kvkA1 ARG 232 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 3kvkA1 LEU 233 H 0.01 0.50 -0.27 -0.55 8.37 8.07 3kvkA1 LEU 233 HA 0.03 -0.08 0.41 -0.75 4.35 3.96 3kvkA1 LEU 233 HB2 0.03 -0.04 0.18 -0.04 1.64 1.77 3kvkA1 LEU 233 HB3 -0.01 0.16 0.26 -0.04 1.64 2.02 3kvkA1 LEU 233 HG -0.08 0.03 -0.32 -0.04 1.64 1.23 3kvkA1 LEU 233 HD13 0.09 -0.05 -0.02 -0.04 0.93 0.92 3kvkA1 LEU 233 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 3kvkA1 LEU 234 H -0.01 0.70 -0.16 -0.55 8.37 8.35 3kvkA1 LEU 234 HA -0.03 -0.02 0.33 -0.75 4.35 3.88 3kvkA1 LEU 234 HB2 -0.01 0.09 0.07 -0.04 1.64 1.74 3kvkA1 LEU 234 HB3 -0.02 -0.00 -0.01 -0.04 1.64 1.57 3kvkA1 LEU 234 HG -0.04 0.12 0.07 -0.04 1.64 1.76 3kvkA1 LEU 234 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3kvkA1 LEU 234 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.69 3kvkA1 THR 235 H 0.00 0.53 -0.22 -0.55 8.28 8.04 3kvkA1 THR 235 HA 0.00 0.08 0.51 -0.75 4.39 4.23 3kvkA1 THR 235 HB 0.01 0.06 0.18 -0.04 4.32 4.52 3kvkA1 THR 235 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 3kvkA1 LYS 236 H 0.02 0.45 -0.21 -0.55 8.42 8.12 3kvkA1 LYS 236 HA 0.02 0.04 0.42 -0.75 4.32 4.04 3kvkA1 LYS 236 HB2 0.03 0.01 0.10 -0.04 1.87 1.96 3kvkA1 LYS 236 HB3 0.04 0.12 0.16 -0.04 1.79 2.06 3kvkA1 LYS 236 HG2 0.04 0.01 -0.19 -0.04 1.46 1.28 3kvkA1 LYS 236 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 3kvkA1 LYS 236 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 3kvkA1 LYS 236 HD3 0.05 -0.10 -0.14 -0.04 1.68 1.45 3kvkA1 LYS 236 HE2 0.03 0.02 -0.12 -0.04 2.99 2.88 3kvkA1 LYS 236 HE3 0.02 0.05 -0.06 -0.04 2.99 2.96 3kvkA1 VAL 237 H 0.02 0.47 -0.06 -0.55 8.24 8.12 3kvkA1 VAL 237 HA 0.04 -0.01 0.41 -0.75 4.13 3.81 3kvkA1 VAL 237 HB -0.01 0.09 0.14 -0.04 2.12 2.30 3kvkA1 VAL 237 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 3kvkA1 VAL 237 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 3kvkA1 LEU 238 H 0.01 0.68 -0.13 -0.55 8.37 8.38 3kvkA1 LEU 238 HA 0.02 0.02 0.36 -0.75 4.35 3.99 3kvkA1 LEU 238 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 3kvkA1 LEU 238 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 3kvkA1 LEU 238 HG 0.00 0.01 0.05 -0.04 1.64 1.66 3kvkA1 LEU 238 HD13 0.00 0.01 -0.13 -0.04 0.93 0.76 3kvkA1 LEU 238 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3kvkA1 GLN 239 H 0.01 0.40 -0.31 -0.55 8.47 8.03 3kvkA1 GLN 239 HA 0.01 0.06 0.47 -0.75 4.36 4.14 3kvkA1 GLN 239 HB2 0.01 0.09 0.12 -0.04 2.15 2.34 3kvkA1 GLN 239 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 3kvkA1 GLN 239 HG2 0.01 -0.01 -0.12 -0.04 2.40 2.24 3kvkA1 GLN 239 HG3 0.01 -0.00 0.03 -0.04 2.39 2.38 3kvkA1 GLN 239 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 3kvkA1 GLN 239 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3kvkA1 GLU 240 H 0.02 0.51 -0.09 -0.55 8.60 8.50 3kvkA1 GLU 240 HA 0.02 -0.00 0.45 -0.75 4.29 4.00 3kvkA1 GLU 240 HB2 0.03 0.13 0.18 -0.04 2.09 2.39 3kvkA1 GLU 240 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 3kvkA1 GLU 240 HG2 0.02 0.14 0.10 -0.04 2.34 2.56 3kvkA1 GLU 240 HG3 0.03 -0.14 0.06 -0.04 2.34 2.25 3kvkA1 ARG 241 H 0.02 0.44 -0.21 -0.55 8.46 8.16 3kvkA1 ARG 241 HA 0.03 0.04 0.36 -0.75 4.34 4.01 3kvkA1 ARG 241 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 3kvkA1 ARG 241 HB3 0.03 0.11 0.11 -0.04 1.80 2.01 3kvkA1 ARG 241 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 3kvkA1 ARG 241 HG3 0.04 -0.07 -0.09 -0.04 1.67 1.51 3kvkA1 ARG 241 HD2 0.03 -0.05 -0.39 -0.04 3.22 2.77 3kvkA1 ARG 241 HD3 0.04 0.34 -0.12 -0.04 3.22 3.43 3kvkA1 ASP 242 H 0.02 0.48 -0.17 -0.55 8.40 8.18 3kvkA1 ASP 242 HA 0.02 0.07 0.35 -0.75 4.63 4.32 3kvkA1 ASP 242 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 3kvkA1 ASP 242 HB3 0.01 -0.10 0.07 -0.04 2.70 2.64 3kvkA1 GLY 243 H 0.02 0.28 -0.57 -0.55 8.43 7.61 3kvkA1 GLY 243 HA2 0.01 -0.01 0.53 -0.51 4.01 4.04 3kvkA1 GLY 243 HA3 0.01 -0.07 0.29 -0.51 4.01 3.73 3kvkA1 LEU 244 H 0.02 0.49 -0.43 -0.55 8.37 7.91 3kvkA1 LEU 244 HA 0.02 -0.04 0.66 -0.75 4.35 4.25 3kvkA1 LEU 244 HB2 0.04 0.17 0.01 -0.04 1.64 1.82 3kvkA1 LEU 244 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 3kvkA1 LEU 244 HG 0.03 0.11 0.04 -0.04 1.64 1.77 3kvkA1 LEU 244 HD13 0.04 0.04 -0.03 -0.04 0.93 0.94 3kvkA1 LEU 244 HD23 0.01 -0.05 -0.02 -0.04 0.89 0.79 3kvkA1 ARG 245 H 0.04 0.05 0.10 -0.55 8.46 8.11 3kvkA1 ARG 245 HA 0.04 0.08 0.41 -0.75 4.34 4.11 3kvkA1 ARG 245 HB2 0.11 0.02 0.10 -0.04 1.90 2.09 3kvkA1 ARG 245 HB3 0.09 -0.10 0.03 -0.04 1.80 1.78 3kvkA1 ARG 245 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 3kvkA1 ARG 245 HG3 0.02 0.08 0.06 -0.04 1.67 1.79 3kvkA1 ARG 245 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 3kvkA1 ARG 245 HD3 0.01 0.03 0.05 -0.04 3.22 3.26 3kvkA1 ARG 246 H 0.04 0.07 0.16 -0.55 8.46 8.18 3kvkA1 ARG 246 HA 0.02 0.20 0.22 -0.75 4.34 4.03 3kvkA1 ARG 246 HB2 0.01 0.01 0.16 -0.04 1.90 2.05 3kvkA1 ARG 246 HB3 0.01 -0.10 0.14 -0.04 1.80 1.81 3kvkA1 ARG 246 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.48 3kvkA1 ARG 246 HG3 0.00 0.07 0.05 -0.04 1.67 1.74 3kvkA1 ARG 246 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3kvkA1 ARG 246 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 3kvkA1 VAL 247 H 0.02 -0.01 -0.13 -0.55 8.24 7.57 3kvkA1 VAL 247 HA -0.06 0.14 0.47 -0.75 4.13 3.92 3kvkA1 VAL 247 HB -0.17 0.04 0.11 -0.04 2.12 2.05 3kvkA1 VAL 247 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.90 3kvkA1 VAL 247 HG23 -0.14 -0.01 -0.11 -0.04 0.95 0.65 3kvkA1 HIS 248 H 0.09 0.45 -0.44 -0.55 8.41 7.97 3kvkA1 HIS 248 HA 0.02 0.25 0.87 -0.75 4.63 5.01 3kvkA1 HIS 248 HB2 0.01 -0.07 0.06 -0.04 3.26 3.23 3kvkA1 HIS 248 HB3 0.01 -0.05 0.26 -0.04 3.20 3.38 3kvkA1 HIS 248 HD2 0.01 -0.13 -0.10 -0.04 6.97 6.71 3kvkA1 HIS 248 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.64 3kvkA1 ARG 249 H 0.04 0.25 -0.35 -0.55 8.46 7.85 3kvkA1 ARG 249 HA 0.06 0.15 0.67 -0.75 4.34 4.47 3kvkA1 ARG 249 HB2 0.04 -0.01 -0.20 -0.04 1.90 1.70 3kvkA1 ARG 249 HB3 0.03 -0.04 0.13 -0.04 1.80 1.88 3kvkA1 ARG 249 HG2 0.04 0.01 -0.19 -0.04 1.67 1.48 3kvkA1 ARG 249 HG3 0.04 0.21 -0.06 -0.04 1.67 1.82 3kvkA1 ARG 249 HD2 0.02 -0.10 -0.03 -0.04 3.22 3.07 3kvkA1 ARG 249 HD3 0.02 -0.09 -0.07 -0.04 3.22 3.04 3kvkA1 PRO 250 HA 0.11 0.18 0.43 -0.51 4.44 4.65 3kvkA1 PRO 250 HB2 0.09 -0.10 -0.20 -0.04 2.28 2.03 3kvkA1 PRO 250 HB3 0.06 0.27 -0.17 -0.04 2.02 2.14 3kvkA1 PRO 250 HG2 0.06 -0.12 -0.03 -0.04 2.03 1.89 3kvkA1 PRO 250 HG3 0.05 -0.08 0.08 -0.04 2.03 2.03 3kvkA1 PRO 250 HD2 0.05 0.02 0.21 -0.04 3.68 3.92 3kvkA1 PRO 250 HD3 0.07 0.52 0.11 -0.04 3.65 4.31 3kvkA1 ALA 251 H 0.17 0.45 0.31 -0.55 8.40 8.78 3kvkA1 ALA 251 HA 0.07 0.10 0.73 -0.75 4.34 4.49 3kvkA1 ALA 251 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 3kvkA1 VAL 252 H 0.05 0.19 0.18 -0.55 8.24 8.11 3kvkA1 VAL 252 HA 0.09 0.21 1.03 -0.75 4.13 4.70 3kvkA1 VAL 252 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 3kvkA1 VAL 252 HG13 0.02 -0.04 -0.21 -0.04 0.97 0.70 3kvkA1 VAL 252 HG23 0.04 0.04 -0.20 -0.04 0.95 0.80 3kvkA1 LEU 253 H 0.09 0.75 0.30 -0.55 8.37 8.96 3kvkA1 LEU 253 HA 0.00 0.29 0.97 -0.75 4.35 4.86 3kvkA1 LEU 253 HB2 0.06 -0.02 -0.13 -0.04 1.64 1.51 3kvkA1 LEU 253 HB3 -0.01 -0.05 -0.35 -0.04 1.64 1.19 3kvkA1 LEU 253 HG -0.05 0.03 -0.35 -0.04 1.64 1.23 3kvkA1 LEU 253 HD13 -0.01 -0.05 -0.47 -0.04 0.93 0.36 3kvkA1 LEU 253 HD23 -0.23 -0.00 -0.39 -0.04 0.89 0.23 3kvkA1 VAL 254 H -0.00 0.59 0.33 -0.55 8.24 8.61 3kvkA1 VAL 254 HA -0.01 0.17 1.03 -0.75 4.13 4.57 3kvkA1 VAL 254 HB -0.01 0.04 0.14 -0.04 2.12 2.25 3kvkA1 VAL 254 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 3kvkA1 VAL 254 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 3kvkA1 LYS 255 H 0.02 0.47 0.19 -0.55 8.42 8.55 3kvkA1 LYS 255 HA 0.03 0.31 1.02 -0.75 4.32 4.93 3kvkA1 LYS 255 HB2 0.07 0.01 -0.16 -0.04 1.87 1.75 3kvkA1 LYS 255 HB3 0.07 -0.14 0.03 -0.04 1.79 1.70 3kvkA1 LYS 255 HG2 0.07 -0.09 -0.33 -0.04 1.46 1.07 3kvkA1 LYS 255 HG3 0.06 0.15 -0.19 -0.04 1.46 1.44 3kvkA1 LYS 255 HD2 0.09 0.03 -0.22 -0.04 1.69 1.55 3kvkA1 LYS 255 HD3 0.10 -0.09 -0.20 -0.04 1.68 1.45 3kvkA1 LYS 255 HE2 0.08 -0.09 -0.23 -0.04 2.99 2.71 3kvkA1 LYS 255 HE3 0.07 0.11 -0.40 -0.04 2.99 2.74 3kvkA1 ILE 256 H 0.03 0.64 0.32 -0.55 8.25 8.69 3kvkA1 ILE 256 HA 0.03 0.15 0.89 -0.75 4.18 4.49 3kvkA1 ILE 256 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 3kvkA1 ILE 256 HG12 0.02 0.14 0.09 -0.04 1.49 1.70 3kvkA1 ILE 256 HG13 0.02 0.02 -0.19 -0.04 1.21 1.03 3kvkA1 ILE 256 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 3kvkA1 ILE 256 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 3kvkA1 ALA 257 H 0.02 0.13 0.15 -0.55 8.40 8.16 3kvkA1 ALA 257 HA 0.03 0.15 0.63 -0.75 4.34 4.39 3kvkA1 ALA 257 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 3kvkA1 PRO 258 HA 0.02 0.18 0.63 -0.51 4.44 4.76 3kvkA1 PRO 258 HB2 0.01 -0.00 0.01 -0.04 2.28 2.26 3kvkA1 PRO 258 HB3 0.02 0.08 0.02 -0.04 2.02 2.10 3kvkA1 PRO 258 HG2 0.01 -0.12 -0.05 -0.04 2.03 1.83 3kvkA1 PRO 258 HG3 0.02 0.10 -0.23 -0.04 2.03 1.88 3kvkA1 PRO 258 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 3kvkA1 PRO 258 HD3 0.02 0.24 -0.03 -0.04 3.65 3.85 3kvkA1 ASP 259 H 0.01 0.00 -0.38 -0.55 8.40 7.49 3kvkA1 ASP 259 HA 0.01 0.24 0.50 -0.75 4.63 4.62 3kvkA1 ASP 259 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 3kvkA1 ASP 259 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 3kvkA1 LEU 260 H 0.01 0.21 -0.41 -0.55 8.37 7.63 3kvkA1 LEU 260 HA 0.01 0.02 0.44 -0.75 4.35 4.07 3kvkA1 LEU 260 HB2 0.01 0.09 -0.02 -0.04 1.64 1.68 3kvkA1 LEU 260 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 3kvkA1 LEU 260 HG 0.01 -0.09 -0.09 -0.04 1.64 1.43 3kvkA1 LEU 260 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3kvkA1 LEU 260 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 3kvkA1 THR 261 H 0.01 0.05 0.18 -0.55 8.28 7.97 3kvkA1 THR 261 HA 0.01 0.23 0.62 -0.75 4.39 4.49 3kvkA1 THR 261 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 3kvkA1 THR 261 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 3kvkA1 SER 262 H 0.01 0.21 0.17 -0.55 8.46 8.30 3kvkA1 SER 262 HA 0.01 0.17 0.49 -0.75 4.49 4.40 3kvkA1 SER 262 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 3kvkA1 SER 262 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 3kvkA1 GLN 263 H 0.01 0.06 -0.13 -0.55 8.47 7.86 3kvkA1 GLN 263 HA 0.01 0.15 0.40 -0.75 4.36 4.16 3kvkA1 GLN 263 HB2 0.00 0.05 0.09 -0.04 2.15 2.26 3kvkA1 GLN 263 HB3 0.01 -0.07 0.07 -0.04 2.02 1.98 3kvkA1 GLN 263 HG2 0.00 0.02 -0.01 -0.04 2.40 2.37 3kvkA1 GLN 263 HG3 0.00 -0.01 -0.18 -0.04 2.39 2.16 3kvkA1 GLN 263 HE21 0.00 0.07 0.02 -0.04 6.97 7.02 3kvkA1 GLN 263 HE22 0.00 -0.07 0.08 -0.04 7.69 7.66 3kvkA1 ASP 264 H 0.01 0.01 -0.27 -0.55 8.40 7.60 3kvkA1 ASP 264 HA 0.01 0.05 0.41 -0.75 4.63 4.34 3kvkA1 ASP 264 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 3kvkA1 ASP 264 HB3 0.01 0.10 -0.03 -0.04 2.70 2.73 3kvkA1 LYS 265 H 0.01 0.47 -0.21 -0.55 8.42 8.13 3kvkA1 LYS 265 HA 0.01 0.03 0.33 -0.75 4.32 3.93 3kvkA1 LYS 265 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 3kvkA1 LYS 265 HB3 0.01 0.04 -0.05 -0.04 1.79 1.76 3kvkA1 LYS 265 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 3kvkA1 LYS 265 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 3kvkA1 LYS 265 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 3kvkA1 LYS 265 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 3kvkA1 LYS 265 HE2 0.01 0.02 -0.21 -0.04 2.99 2.77 3kvkA1 LYS 265 HE3 0.01 -0.10 -0.46 -0.04 2.99 2.41 3kvkA1 GLU 266 H 0.01 0.52 -0.15 -0.55 8.60 8.43 3kvkA1 GLU 266 HA 0.00 0.07 0.43 -0.75 4.29 4.04 3kvkA1 GLU 266 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3kvkA1 GLU 266 HB3 0.00 0.05 0.20 -0.04 1.99 2.20 3kvkA1 GLU 266 HG2 0.00 -0.02 -0.17 -0.04 2.34 2.12 3kvkA1 GLU 266 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 3kvkA1 ASP 267 H 0.00 0.47 -0.24 -0.55 8.40 8.09 3kvkA1 ASP 267 HA -0.00 0.02 0.45 -0.75 4.63 4.34 3kvkA1 ASP 267 HB2 0.00 0.14 0.24 -0.04 2.71 3.05 3kvkA1 ASP 267 HB3 0.00 -0.11 0.03 -0.04 2.70 2.58 3kvkA1 ILE 268 H 0.00 0.65 -0.01 -0.55 8.25 8.34 3kvkA1 ILE 268 HA -0.00 -0.00 0.45 -0.75 4.18 3.87 3kvkA1 ILE 268 HB 0.00 0.07 0.15 -0.04 1.89 2.07 3kvkA1 ILE 268 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.48 3kvkA1 ILE 268 HG13 0.00 0.10 0.09 -0.04 1.21 1.37 3kvkA1 ILE 268 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3kvkA1 ILE 268 HD13 0.01 -0.05 -0.07 -0.04 0.88 0.73 3kvkA1 ALA 269 H -0.00 0.65 -0.11 -0.55 8.40 8.39 3kvkA1 ALA 269 HA -0.01 0.02 0.35 -0.75 4.34 3.94 3kvkA1 ALA 269 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 3kvkA1 SER 270 H -0.01 0.37 -0.28 -0.55 8.46 7.99 3kvkA1 SER 270 HA -0.01 0.08 0.41 -0.75 4.49 4.21 3kvkA1 SER 270 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 3kvkA1 SER 270 HB3 -0.00 0.09 0.22 -0.04 3.93 4.19 3kvkA1 VAL 271 H -0.01 0.55 -0.02 -0.55 8.24 8.21 3kvkA1 VAL 271 HA -0.01 -0.00 0.42 -0.75 4.13 3.79 3kvkA1 VAL 271 HB -0.01 0.10 0.11 -0.04 2.12 2.28 3kvkA1 VAL 271 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.73 3kvkA1 VAL 271 HG23 -0.00 0.04 0.04 -0.04 0.95 0.99 3kvkA1 VAL 272 H -0.01 0.67 -0.15 -0.55 8.24 8.20 3kvkA1 VAL 272 HA -0.01 -0.07 0.39 -0.75 4.13 3.68 3kvkA1 VAL 272 HB -0.02 0.14 0.12 -0.04 2.12 2.32 3kvkA1 VAL 272 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3kvkA1 VAL 272 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 3kvkA1 LYS 273 H -0.02 0.47 -0.21 -0.55 8.42 8.11 3kvkA1 LYS 273 HA -0.02 0.10 0.50 -0.75 4.32 4.14 3kvkA1 LYS 273 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 3kvkA1 LYS 273 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 3kvkA1 LYS 273 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.41 3kvkA1 LYS 273 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 3kvkA1 LYS 273 HD2 -0.04 -0.02 0.08 -0.04 1.69 1.67 3kvkA1 LYS 273 HD3 -0.02 0.06 -0.08 -0.04 1.68 1.59 3kvkA1 LYS 273 HE2 -0.03 -0.06 0.00 -0.04 2.99 2.87 3kvkA1 LYS 273 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 3kvkA1 GLU 274 H -0.01 0.46 -0.11 -0.55 8.60 8.39 3kvkA1 GLU 274 HA -0.01 0.02 0.43 -0.75 4.29 3.98 3kvkA1 GLU 274 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.15 3kvkA1 GLU 274 HB3 -0.01 0.03 0.21 -0.04 1.99 2.18 3kvkA1 GLU 274 HG2 -0.00 0.04 -0.23 -0.04 2.34 2.10 3kvkA1 GLU 274 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.28 3kvkA1 LEU 275 H -0.01 0.50 -0.12 -0.55 8.37 8.19 3kvkA1 LEU 275 HA -0.00 0.10 0.51 -0.75 4.35 4.20 3kvkA1 LEU 275 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 3kvkA1 LEU 275 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 3kvkA1 LEU 275 HG -0.00 0.06 0.03 -0.04 1.64 1.68 3kvkA1 LEU 275 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 3kvkA1 LEU 275 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.77 3kvkA1 GLY 276 H -0.01 0.26 -0.32 -0.55 8.43 7.81 3kvkA1 GLY 276 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 3kvkA1 GLY 276 HA3 -0.01 0.04 0.52 -0.51 4.01 4.05 3kvkA1 ILE 277 H -0.01 0.17 0.03 -0.55 8.25 7.89 3kvkA1 ILE 277 HA -0.00 0.01 0.51 -0.75 4.18 3.95 3kvkA1 ILE 277 HB -0.01 0.01 0.12 -0.04 1.89 1.97 3kvkA1 ILE 277 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 3kvkA1 ILE 277 HG13 -0.01 -0.08 -0.02 -0.04 1.21 1.05 3kvkA1 ILE 277 HG23 -0.01 -0.05 -0.02 -0.04 0.93 0.82 3kvkA1 ILE 277 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 3kvkA1 ASP 278 H 0.00 0.32 0.36 -0.55 8.40 8.53 3kvkA1 ASP 278 HA -0.01 0.16 0.37 -0.75 4.63 4.40 3kvkA1 ASP 278 HB2 0.02 -0.01 0.09 -0.04 2.71 2.76 3kvkA1 ASP 278 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 3kvkA1 GLY 279 H -0.01 0.19 0.07 -0.55 8.43 8.13 3kvkA1 GLY 279 HA2 -0.04 0.21 0.35 -0.51 4.01 4.02 3kvkA1 GLY 279 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 3kvkA1 LEU 280 H -0.04 0.71 0.33 -0.55 8.37 8.83 3kvkA1 LEU 280 HA -0.01 0.15 1.04 -0.75 4.35 4.77 3kvkA1 LEU 280 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 3kvkA1 LEU 280 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.54 3kvkA1 LEU 280 HG -0.01 0.01 -0.39 -0.04 1.64 1.21 3kvkA1 LEU 280 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.76 3kvkA1 LEU 280 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3kvkA1 ILE 281 H 0.01 0.74 0.30 -0.55 8.25 8.76 3kvkA1 ILE 281 HA 0.01 0.28 0.95 -0.75 4.18 4.67 3kvkA1 ILE 281 HB 0.05 -0.13 -0.03 -0.04 1.89 1.73 3kvkA1 ILE 281 HG12 -0.01 0.09 -0.21 -0.04 1.49 1.32 3kvkA1 ILE 281 HG13 0.01 -0.01 -0.45 -0.04 1.21 0.72 3kvkA1 ILE 281 HG23 0.07 -0.01 -0.28 -0.04 0.93 0.67 3kvkA1 ILE 281 HD13 0.13 -0.02 -0.28 -0.04 0.88 0.67 3kvkA1 VAL 282 H 0.03 0.72 0.17 -0.55 8.24 8.61 3kvkA1 VAL 282 HA 0.03 0.07 0.84 -0.75 4.13 4.32 3kvkA1 VAL 282 HB 0.02 0.02 0.07 -0.04 2.12 2.19 3kvkA1 VAL 282 HG13 0.03 0.02 -0.23 -0.04 0.97 0.74 3kvkA1 VAL 282 HG23 0.02 0.00 -0.38 -0.04 0.95 0.55 3kvkA1 THR 283 H 0.04 0.61 0.35 -0.55 8.28 8.73 3kvkA1 THR 283 HA 0.03 0.12 0.46 -0.75 4.39 4.25 3kvkA1 THR 283 HB 0.03 -0.04 -0.02 -0.04 4.32 4.24 3kvkA1 THR 283 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 3kvkA1 ASN 284 H 0.04 0.55 0.15 -0.55 8.53 8.73 3kvkA1 ASN 284 HA 0.06 0.03 0.54 -0.75 4.76 4.63 3kvkA1 ASN 284 HB2 0.06 0.01 -0.16 -0.04 2.88 2.75 3kvkA1 ASN 284 HB3 0.04 0.19 -0.01 -0.04 2.79 2.97 3kvkA1 ASN 284 HD21 0.13 -0.07 -0.21 -0.04 7.03 6.83 3kvkA1 ASN 284 HD22 0.09 -0.02 -0.31 -0.04 7.74 7.46 3kvkA1 THR 285 H 0.04 0.01 0.07 -0.55 8.28 7.85 3kvkA1 THR 285 HA 0.02 0.16 0.51 -0.75 4.39 4.32 3kvkA1 THR 285 HB 0.01 0.05 -0.20 -0.04 4.32 4.14 3kvkA1 THR 285 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 3kvkA1 THR 286 H 0.01 0.57 0.36 -0.55 8.28 8.67 3kvkA1 THR 286 HA 0.01 0.14 1.04 -0.75 4.39 4.83 3kvkA1 THR 286 HB 0.01 0.05 0.06 -0.04 4.32 4.40 3kvkA1 THR 286 HG23 0.00 0.11 0.08 -0.04 1.22 1.37 3kvkA1 VAL 287 H 0.00 0.11 0.20 -0.55 8.24 8.01 3kvkA1 VAL 287 HA -0.00 0.35 0.89 -0.75 4.13 4.60 3kvkA1 VAL 287 HB -0.01 0.04 0.17 -0.04 2.12 2.28 3kvkA1 VAL 287 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 3kvkA1 VAL 287 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 3kvkA1 SER 288 H -0.00 -0.11 -0.12 -0.55 8.46 7.68 3kvkA1 SER 288 HA -0.01 0.12 0.61 -0.75 4.49 4.45 3kvkA1 SER 288 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.93 3kvkA1 SER 288 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.90 3kvkA1 ARG 289 H -0.01 0.15 0.01 -0.55 8.46 8.06 3kvkA1 ARG 289 HA -0.01 0.19 0.67 -0.75 4.34 4.44 3kvkA1 ARG 289 HB2 -0.02 -0.07 0.13 -0.04 1.90 1.90 3kvkA1 ARG 289 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 3kvkA1 ARG 289 HG2 -0.02 -0.02 -0.34 -0.04 1.67 1.26 3kvkA1 ARG 289 HG3 -0.03 0.02 -0.05 -0.04 1.67 1.57 3kvkA1 ARG 289 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 3kvkA1 ARG 289 HD3 -0.01 0.11 0.05 -0.04 3.22 3.33 3kvkA1 PRO 290 HA -0.01 -0.02 0.37 -0.51 4.44 4.28 3kvkA1 PRO 290 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 3kvkA1 PRO 290 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 3kvkA1 PRO 290 HG2 -0.00 0.12 -0.03 -0.04 2.03 2.08 3kvkA1 PRO 290 HG3 -0.00 -0.00 -0.03 -0.04 2.03 1.95 3kvkA1 PRO 290 HD2 -0.01 0.08 0.03 -0.04 3.68 3.74 3kvkA1 PRO 290 HD3 -0.00 0.19 -0.32 -0.04 3.65 3.47 3kvkA1 ALA 291 H -0.01 0.06 0.17 -0.55 8.40 8.08 3kvkA1 ALA 291 HA -0.01 0.05 0.51 -0.75 4.34 4.14 3kvkA1 ALA 291 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3kvkA1 GLY 292 H -0.01 0.15 0.15 -0.55 8.43 8.18 3kvkA1 GLY 292 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 3kvkA1 GLY 292 HA3 -0.01 0.17 0.65 -0.51 4.01 4.31 3kvkA1 LEU 293 H -0.01 0.30 -0.16 -0.55 8.37 7.95 3kvkA1 LEU 293 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 3kvkA1 LEU 293 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 3kvkA1 LEU 293 HB3 -0.01 -0.13 -0.05 -0.04 1.64 1.41 3kvkA1 LEU 293 HG -0.01 0.28 -0.06 -0.04 1.64 1.80 3kvkA1 LEU 293 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3kvkA1 LEU 293 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 3kvkA1 GLN 294 H -0.01 -0.01 0.13 -0.55 8.47 8.03 3kvkA1 GLN 294 HA -0.01 0.26 0.79 -0.75 4.36 4.64 3kvkA1 GLN 294 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.98 3kvkA1 GLN 294 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 3kvkA1 GLN 294 HG2 -0.01 0.18 -0.06 -0.04 2.40 2.46 3kvkA1 GLN 294 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 3kvkA1 GLN 294 HE21 -0.01 -0.09 -0.14 -0.04 6.97 6.69 3kvkA1 GLN 294 HE22 -0.01 0.45 -0.25 -0.04 7.69 7.84 3kvkA1 GLY 295 H -0.01 -0.03 0.00 -0.55 8.43 7.85 3kvkA1 GLY 295 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 3kvkA1 GLY 295 HA3 0.00 -0.02 0.30 -0.51 4.01 3.77 3kvkA1 ALA 296 H -0.00 0.13 0.22 -0.55 8.40 8.20 3kvkA1 ALA 296 HA -0.02 0.17 0.44 -0.75 4.34 4.18 3kvkA1 ALA 296 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3kvkA1 LEU 297 H -0.02 0.01 -0.37 -0.55 8.37 7.45 3kvkA1 LEU 297 HA -0.10 0.20 0.49 -0.75 4.35 4.19 3kvkA1 LEU 297 HB2 -0.00 0.04 -0.07 -0.04 1.64 1.56 3kvkA1 LEU 297 HB3 -0.16 0.01 0.07 -0.04 1.64 1.51 3kvkA1 LEU 297 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 3kvkA1 LEU 297 HD13 0.16 0.05 0.06 -0.04 0.93 1.16 3kvkA1 LEU 297 HD23 -0.06 0.04 -0.11 -0.04 0.89 0.72 3kvkA1 ARG 298 H -0.04 0.44 -0.62 -0.55 8.46 7.68 3kvkA1 ARG 298 HA -0.04 0.01 0.11 -0.75 4.34 3.66 3kvkA1 ARG 298 HB2 -0.03 -0.00 -0.05 -0.04 1.90 1.78 3kvkA1 ARG 298 HB3 -0.02 -0.05 -0.10 -0.04 1.80 1.58 3kvkA1 ARG 298 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.51 3kvkA1 ARG 298 HG3 -0.04 0.00 -0.30 -0.04 1.67 1.29 3kvkA1 ARG 298 HD2 -0.02 -0.06 -0.15 -0.04 3.22 2.95 3kvkA1 ARG 298 HD3 -0.02 0.10 -0.28 -0.04 3.22 2.98 3kvkA1 SER 299 H -0.08 0.07 -0.48 -0.55 8.46 7.43 3kvkA1 SER 299 HA -0.06 0.23 0.64 -0.75 4.49 4.54 3kvkA1 SER 299 HB2 -0.07 -0.00 -0.04 -0.04 3.95 3.80 3kvkA1 SER 299 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.89 3kvkA1 GLU 300 H -0.18 0.35 -0.35 -0.55 8.60 7.86 3kvkA1 GLU 300 HA -0.24 -0.01 0.55 -0.75 4.29 3.84 3kvkA1 GLU 300 HB2 -0.40 0.05 -0.06 -0.04 2.09 1.64 3kvkA1 GLU 300 HB3 -0.67 0.05 -0.12 -0.04 1.99 1.21 3kvkA1 GLU 300 HG2 -0.43 -0.06 -0.01 -0.04 2.34 1.80 3kvkA1 GLU 300 HG3 -1.27 -0.08 -0.04 -0.04 2.34 0.92 3kvkA1 THR 301 H -0.11 0.05 0.10 -0.55 8.28 7.77 3kvkA1 THR 301 HA -0.04 0.10 0.46 -0.75 4.39 4.16 3kvkA1 THR 301 HB -0.02 -0.02 0.09 -0.04 4.32 4.32 3kvkA1 THR 301 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 3kvkA1 GLY 302 H -0.01 0.22 0.16 -0.55 8.43 8.25 3kvkA1 GLY 302 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 3kvkA1 GLY 302 HA3 0.03 0.17 0.60 -0.51 4.01 4.30 3kvkA1 GLY 303 H 0.01 0.50 0.29 -0.55 8.43 8.68 3kvkA1 GLY 303 HA2 0.00 0.30 0.66 -0.51 4.01 4.46 3kvkA1 GLY 303 HA3 0.01 -0.13 0.28 -0.51 4.01 3.65 3kvkA1 LEU 304 H 0.00 0.83 0.40 -0.55 8.37 9.06 3kvkA1 LEU 304 HA 0.00 0.29 1.00 -0.75 4.35 4.89 3kvkA1 LEU 304 HB2 -0.00 0.11 0.08 -0.04 1.64 1.79 3kvkA1 LEU 304 HB3 -0.00 0.03 0.22 -0.04 1.64 1.85 3kvkA1 LEU 304 HG 0.00 -0.03 -0.21 -0.04 1.64 1.37 3kvkA1 LEU 304 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 3kvkA1 LEU 304 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 3kvkA1 SER 305 H -0.01 0.64 0.44 -0.55 8.46 8.99 3kvkA1 SER 305 HA -0.00 0.19 0.92 -0.75 4.49 4.84 3kvkA1 SER 305 HB2 -0.04 -0.18 0.16 -0.04 3.95 3.85 3kvkA1 SER 305 HB3 -0.04 0.06 -0.08 -0.04 3.93 3.82 3kvkA1 GLY 306 H 0.01 -0.00 0.24 -0.55 8.43 8.13 3kvkA1 GLY 306 HA2 0.04 -0.11 0.41 -0.51 4.01 3.84 3kvkA1 GLY 306 HA3 0.03 0.34 0.90 -0.51 4.01 4.78 3kvkA1 LYS 307 H -0.02 0.66 0.34 -0.55 8.42 8.85 3kvkA1 LYS 307 HA 0.02 -0.02 0.29 -0.75 4.32 3.86 3kvkA1 LYS 307 HB2 -0.02 0.04 0.25 -0.04 1.87 2.09 3kvkA1 LYS 307 HB3 -0.03 0.22 0.13 -0.04 1.79 2.07 3kvkA1 LYS 307 HG2 0.01 -0.08 0.13 -0.04 1.46 1.48 3kvkA1 LYS 307 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3kvkA1 LYS 307 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 3kvkA1 LYS 307 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 3kvkA1 LYS 307 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.91 3kvkA1 LYS 307 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.92 3kvkA1 PRO 308 HA -0.00 0.10 0.42 -0.51 4.44 4.45 3kvkA1 PRO 308 HB2 -0.00 0.03 -0.14 -0.04 2.28 2.12 3kvkA1 PRO 308 HB3 -0.01 0.05 0.02 -0.04 2.02 2.05 3kvkA1 PRO 308 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 3kvkA1 PRO 308 HG3 -0.02 0.07 0.01 -0.04 2.03 2.06 3kvkA1 PRO 308 HD2 -0.00 0.07 -0.26 -0.04 3.68 3.44 3kvkA1 PRO 308 HD3 -0.03 0.38 0.08 -0.04 3.65 4.05 3kvkA1 LEU 309 H 0.01 0.42 -0.54 -0.55 8.37 7.71 3kvkA1 LEU 309 HA 0.01 0.12 0.63 -0.75 4.35 4.35 3kvkA1 LEU 309 HB2 0.01 0.05 -0.05 -0.04 1.64 1.61 3kvkA1 LEU 309 HB3 0.01 0.05 -0.01 -0.04 1.64 1.66 3kvkA1 LEU 309 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 3kvkA1 LEU 309 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 3kvkA1 LEU 309 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 3kvkA1 ARG 310 H 0.01 0.49 -0.24 -0.55 8.46 8.17 3kvkA1 ARG 310 HA 0.02 0.31 0.01 -0.75 4.34 3.92 3kvkA1 ARG 310 HB2 0.02 -0.03 0.19 -0.04 1.90 2.04 3kvkA1 ARG 310 HB3 0.01 0.00 0.18 -0.04 1.80 1.96 3kvkA1 ARG 310 HG2 0.01 -0.03 -0.24 -0.04 1.67 1.37 3kvkA1 ARG 310 HG3 0.02 0.04 -0.04 -0.04 1.67 1.64 3kvkA1 ARG 310 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.09 3kvkA1 ARG 310 HD3 0.02 0.09 0.08 -0.04 3.22 3.37 3kvkA1 ASP 311 H 0.01 0.19 -0.06 -0.55 8.40 7.99 3kvkA1 ASP 311 HA 0.00 0.09 0.37 -0.75 4.63 4.34 3kvkA1 ASP 311 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 3kvkA1 ASP 311 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 3kvkA1 LEU 312 H 0.01 0.13 -0.23 -0.55 8.37 7.73 3kvkA1 LEU 312 HA 0.01 0.05 0.52 -0.75 4.35 4.18 3kvkA1 LEU 312 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 3kvkA1 LEU 312 HB3 0.01 0.14 0.11 -0.04 1.64 1.86 3kvkA1 LEU 312 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 3kvkA1 LEU 312 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 3kvkA1 LEU 312 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3kvkA1 SER 313 H 0.01 0.54 -0.18 -0.55 8.46 8.28 3kvkA1 SER 313 HA 0.02 0.01 0.49 -0.75 4.49 4.26 3kvkA1 SER 313 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 3kvkA1 SER 313 HB3 0.02 -0.04 0.16 -0.04 3.93 4.03 3kvkA1 THR 314 H 0.01 0.48 -0.00 -0.55 8.28 8.23 3kvkA1 THR 314 HA 0.01 0.03 0.41 -0.75 4.39 4.09 3kvkA1 THR 314 HB 0.00 0.02 0.14 -0.04 4.32 4.45 3kvkA1 THR 314 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 3kvkA1 GLN 315 H 0.01 0.64 -0.17 -0.55 8.47 8.40 3kvkA1 GLN 315 HA 0.01 0.04 0.45 -0.75 4.36 4.11 3kvkA1 GLN 315 HB2 0.01 0.12 0.15 -0.04 2.15 2.38 3kvkA1 GLN 315 HB3 0.01 -0.06 0.03 -0.04 2.02 1.97 3kvkA1 GLN 315 HG2 0.00 0.13 0.07 -0.04 2.40 2.56 3kvkA1 GLN 315 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 3kvkA1 GLN 315 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3kvkA1 GLN 315 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 3kvkA1 THR 316 H 0.02 0.37 -0.32 -0.55 8.28 7.80 3kvkA1 THR 316 HA 0.03 0.00 0.52 -0.75 4.39 4.19 3kvkA1 THR 316 HB 0.02 0.11 0.12 -0.04 4.32 4.53 3kvkA1 THR 316 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3kvkA1 ILE 317 H 0.03 0.62 -0.08 -0.55 8.25 8.27 3kvkA1 ILE 317 HA 0.04 -0.02 0.41 -0.75 4.18 3.86 3kvkA1 ILE 317 HB 0.02 0.17 0.16 -0.04 1.89 2.20 3kvkA1 ILE 317 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.39 3kvkA1 ILE 317 HG13 0.02 0.11 0.04 -0.04 1.21 1.34 3kvkA1 ILE 317 HG23 0.00 0.05 -0.37 -0.04 0.93 0.57 3kvkA1 ILE 317 HD13 0.01 -0.04 -0.00 -0.04 0.88 0.80 3kvkA1 ARG 318 H 0.05 0.45 -0.19 -0.55 8.46 8.22 3kvkA1 ARG 318 HA 0.23 0.33 0.44 -0.75 4.34 4.58 3kvkA1 ARG 318 HB2 0.03 0.08 0.18 -0.04 1.90 2.15 3kvkA1 ARG 318 HB3 0.05 0.03 0.13 -0.04 1.80 1.98 3kvkA1 ARG 318 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.59 3kvkA1 ARG 318 HG3 -0.08 0.05 0.10 -0.04 1.67 1.70 3kvkA1 ARG 318 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 3kvkA1 ARG 318 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 3kvkA1 GLU 319 H 0.07 0.45 -0.21 -0.55 8.60 8.37 3kvkA1 GLU 319 HA 0.09 0.02 0.45 -0.75 4.29 4.10 3kvkA1 GLU 319 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 3kvkA1 GLU 319 HB3 0.04 0.08 0.16 -0.04 1.99 2.23 3kvkA1 GLU 319 HG2 0.03 -0.03 -0.14 -0.04 2.34 2.16 3kvkA1 GLU 319 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 3kvkA1 MET 320 H 0.07 0.64 -0.08 -0.55 8.47 8.56 3kvkA1 MET 320 HA 0.03 -0.03 0.39 -0.75 4.52 4.15 3kvkA1 MET 320 HB2 0.05 0.11 0.08 -0.04 2.15 2.34 3kvkA1 MET 320 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.96 3kvkA1 MET 320 HG2 0.03 0.27 0.06 -0.04 2.63 2.95 3kvkA1 MET 320 HG3 0.02 -0.07 -0.06 -0.04 2.56 2.41 3kvkA1 MET 320 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 3kvkA1 TYR 321 H 0.16 0.67 -0.17 -0.55 8.29 8.40 3kvkA1 TYR 321 HA -0.08 0.02 0.45 -0.75 4.56 4.20 3kvkA1 TYR 321 HB2 -0.07 0.06 0.17 -0.04 3.06 3.18 3kvkA1 TYR 321 HB3 -0.15 0.15 0.21 -0.04 2.98 3.15 3kvkA1 TYR 321 HD2 -0.64 0.06 -0.02 -0.04 7.15 6.50 3kvkA1 TYR 321 HE2 -0.23 0.04 -0.04 -0.04 6.85 6.58 3kvkA1 ALA 322 H 0.14 0.44 -0.18 -0.55 8.40 8.26 3kvkA1 ALA 322 HA -0.04 0.05 0.46 -0.75 4.34 4.06 3kvkA1 ALA 322 HB3 0.15 0.02 0.13 -0.04 1.41 1.68 3kvkA1 LEU 323 H 0.02 0.57 -0.03 -0.55 8.37 8.38 3kvkA1 LEU 323 HA -0.01 0.02 0.46 -0.75 4.35 4.06 3kvkA1 LEU 323 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 3kvkA1 LEU 323 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3kvkA1 LEU 323 HG 0.02 0.13 0.07 -0.04 1.64 1.82 3kvkA1 LEU 323 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 3kvkA1 LEU 323 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 3kvkA1 THR 324 H -0.09 0.37 -0.46 -0.55 8.28 7.55 3kvkA1 THR 324 HA -0.07 0.18 0.84 -0.75 4.39 4.58 3kvkA1 THR 324 HB -0.09 -0.07 0.14 -0.04 4.32 4.25 3kvkA1 THR 324 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.10 3kvkA1 GLN 325 H -0.14 0.38 -0.37 -0.55 8.47 7.79 3kvkA1 GLN 325 HA -0.16 0.07 0.36 -0.75 4.36 3.87 3kvkA1 GLN 325 HB2 -0.10 0.12 -0.27 -0.04 2.15 1.86 3kvkA1 GLN 325 HB3 -0.10 -0.03 0.20 -0.04 2.02 2.05 3kvkA1 GLN 325 HG2 -0.05 -0.06 -0.02 -0.04 2.40 2.22 3kvkA1 GLN 325 HG3 -0.06 0.03 0.04 -0.04 2.39 2.36 3kvkA1 GLN 325 HE21 -0.03 0.08 -0.01 -0.04 6.97 6.97 3kvkA1 GLN 325 HE22 -0.03 0.02 0.03 -0.04 7.69 7.66 3kvkA1 GLY 326 H -0.59 0.50 -0.15 -0.55 8.43 7.64 3kvkA1 GLY 326 HA2 -1.47 -0.00 0.29 -0.51 4.01 2.32 3kvkA1 GLY 326 HA3 -0.76 0.05 0.36 -0.51 4.01 3.15 3kvkA1 ARG 327 H -0.22 0.47 -0.39 -0.55 8.46 7.77 3kvkA1 ARG 327 HA -0.10 0.13 0.64 -0.75 4.34 4.26 3kvkA1 ARG 327 HB2 -0.09 0.12 0.05 -0.04 1.90 1.94 3kvkA1 ARG 327 HB3 -0.06 -0.07 0.10 -0.04 1.80 1.72 3kvkA1 ARG 327 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.48 3kvkA1 ARG 327 HG3 -0.11 0.17 -0.05 -0.04 1.67 1.64 3kvkA1 ARG 327 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.13 3kvkA1 ARG 327 HD3 -0.05 -0.06 0.01 -0.04 3.22 3.09 3kvkA1 VAL 328 H -0.14 0.05 -0.21 -0.55 8.24 7.39 3kvkA1 VAL 328 HA -0.05 0.31 0.90 -0.75 4.13 4.53 3kvkA1 VAL 328 HB -0.06 -0.09 0.03 -0.04 2.12 1.95 3kvkA1 VAL 328 HG13 -0.03 0.03 -0.29 -0.04 0.97 0.63 3kvkA1 VAL 328 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.70 3kvkA1 PRO 329 HA -0.02 0.04 0.40 -0.51 4.44 4.35 3kvkA1 PRO 329 HB2 -0.08 -0.03 0.08 -0.04 2.28 2.21 3kvkA1 PRO 329 HB3 -0.08 -0.04 0.07 -0.04 2.02 1.93 3kvkA1 PRO 329 HG2 -0.04 0.00 0.18 -0.04 2.03 2.14 3kvkA1 PRO 329 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 3kvkA1 PRO 329 HD2 -0.04 0.41 0.30 -0.04 3.68 4.31 3kvkA1 PRO 329 HD3 -0.04 0.32 0.24 -0.04 3.65 4.13 3kvkA1 ILE 330 H -0.02 0.16 0.29 -0.55 8.25 8.13 3kvkA1 ILE 330 HA -0.03 0.24 1.10 -0.75 4.18 4.73 3kvkA1 ILE 330 HB 0.04 0.15 0.10 -0.04 1.89 2.13 3kvkA1 ILE 330 HG12 0.02 -0.09 -0.11 -0.04 1.49 1.26 3kvkA1 ILE 330 HG13 0.03 0.28 -0.33 -0.04 1.21 1.16 3kvkA1 ILE 330 HG23 0.01 -0.05 -0.32 -0.04 0.93 0.53 3kvkA1 ILE 330 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.80 3kvkA1 ILE 331 H -0.04 0.74 0.33 -0.55 8.25 8.72 3kvkA1 ILE 331 HA -0.04 0.22 0.91 -0.75 4.18 4.51 3kvkA1 ILE 331 HB -0.01 -0.10 0.06 -0.04 1.89 1.81 3kvkA1 ILE 331 HG12 -0.23 0.04 -0.22 -0.04 1.49 1.04 3kvkA1 ILE 331 HG13 -0.18 0.05 -0.25 -0.04 1.21 0.80 3kvkA1 ILE 331 HG23 0.15 -0.02 -0.45 -0.04 0.93 0.57 3kvkA1 ILE 331 HD13 -0.26 -0.01 -0.28 -0.04 0.88 0.29 3kvkA1 GLY 332 H 0.01 0.77 0.32 -0.55 8.43 8.99 3kvkA1 GLY 332 HA2 0.02 0.35 0.79 -0.51 4.01 4.66 3kvkA1 GLY 332 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 3kvkA1 VAL 333 H 0.03 0.79 0.33 -0.55 8.24 8.84 3kvkA1 VAL 333 HA 0.05 0.18 0.97 -0.75 4.13 4.58 3kvkA1 VAL 333 HB 0.05 0.19 -0.13 -0.04 2.12 2.20 3kvkA1 VAL 333 HG13 0.06 -0.05 -0.18 -0.04 0.97 0.77 3kvkA1 VAL 333 HG23 0.06 0.02 -0.52 -0.04 0.95 0.48 3kvkA1 GLY 334 H 0.05 0.05 0.09 -0.55 8.43 8.07 3kvkA1 GLY 334 HA2 0.04 -0.12 0.37 -0.51 4.01 3.79 3kvkA1 GLY 334 HA3 0.03 0.32 0.90 -0.51 4.01 4.75 3kvkA1 GLY 335 H 0.04 -0.05 0.19 -0.55 8.43 8.07 3kvkA1 GLY 335 HA2 0.04 -0.13 0.11 -0.51 4.01 3.53 3kvkA1 GLY 335 HA3 0.03 0.18 0.23 -0.51 4.01 3.95 3kvkA1 VAL 336 H 0.06 -0.03 -0.18 -0.55 8.24 7.53 3kvkA1 VAL 336 HA 0.04 0.09 0.59 -0.75 4.13 4.10 3kvkA1 VAL 336 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 3kvkA1 VAL 336 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 3kvkA1 VAL 336 HG23 0.03 0.04 -0.18 -0.04 0.95 0.80 3kvkA1 SER 337 H 0.06 0.13 0.22 -0.55 8.46 8.32 3kvkA1 SER 337 HA 0.13 0.16 0.56 -0.75 4.49 4.58 3kvkA1 SER 337 HB2 0.35 0.04 0.17 -0.04 3.95 4.48 3kvkA1 SER 337 HB3 0.26 -0.06 -0.11 -0.04 3.93 3.97 3kvkA1 SER 338 H 0.02 0.11 0.19 -0.55 8.46 8.24 3kvkA1 SER 338 HA -0.04 0.25 0.59 -0.75 4.49 4.54 3kvkA1 SER 338 HB2 -0.05 0.02 0.15 -0.04 3.95 4.04 3kvkA1 SER 338 HB3 -0.04 0.19 -0.17 -0.04 3.93 3.86 3kvkA1 GLY 339 H -0.04 0.25 0.13 -0.55 8.43 8.22 3kvkA1 GLY 339 HA2 -0.03 0.19 0.50 -0.51 4.01 4.16 3kvkA1 GLY 339 HA3 -0.03 0.08 0.15 -0.51 4.01 3.70 3kvkA1 GLN 340 H -0.02 0.08 -0.15 -0.55 8.47 7.84 3kvkA1 GLN 340 HA -0.00 0.17 0.39 -0.75 4.36 4.16 3kvkA1 GLN 340 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 3kvkA1 GLN 340 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.93 3kvkA1 GLN 340 HG2 -0.00 -0.01 -0.30 -0.04 2.40 2.05 3kvkA1 GLN 340 HG3 0.00 0.06 -0.01 -0.04 2.39 2.40 3kvkA1 GLN 340 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.91 3kvkA1 GLN 340 HE22 -0.00 -0.02 -0.10 -0.04 7.69 7.53 3kvkA1 ASP 341 H -0.00 -0.01 -0.26 -0.55 8.40 7.58 3kvkA1 ASP 341 HA 0.00 0.11 0.36 -0.75 4.63 4.35 3kvkA1 ASP 341 HB2 0.02 -0.07 0.20 -0.04 2.71 2.81 3kvkA1 ASP 341 HB3 0.02 0.10 0.03 -0.04 2.70 2.81 3kvkA1 ALA 342 H -0.00 0.36 -0.25 -0.55 8.40 7.96 3kvkA1 ALA 342 HA 0.01 0.05 0.39 -0.75 4.34 4.02 3kvkA1 ALA 342 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 3kvkA1 LEU 343 H -0.01 0.59 -0.04 -0.55 8.37 8.36 3kvkA1 LEU 343 HA -0.05 0.06 0.37 -0.75 4.35 3.98 3kvkA1 LEU 343 HB2 -0.01 0.02 0.09 -0.04 1.64 1.71 3kvkA1 LEU 343 HB3 -0.00 0.02 0.10 -0.04 1.64 1.72 3kvkA1 LEU 343 HG -0.00 -0.01 -0.17 -0.04 1.64 1.42 3kvkA1 LEU 343 HD13 -0.12 -0.00 0.02 -0.04 0.93 0.79 3kvkA1 LEU 343 HD23 0.08 0.00 -0.12 -0.04 0.89 0.81 3kvkA1 GLU 344 H -0.01 0.51 -0.29 -0.55 8.60 8.26 3kvkA1 GLU 344 HA -0.02 0.05 0.39 -0.75 4.29 3.96 3kvkA1 GLU 344 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 3kvkA1 GLU 344 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 3kvkA1 GLU 344 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 3kvkA1 GLU 344 HG3 -0.00 0.16 0.01 -0.04 2.34 2.47 3kvkA1 LYS 345 H -0.02 0.36 -0.24 -0.55 8.42 7.98 3kvkA1 LYS 345 HA -0.02 0.06 0.55 -0.75 4.32 4.15 3kvkA1 LYS 345 HB2 -0.01 0.13 0.13 -0.04 1.87 2.08 3kvkA1 LYS 345 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 3kvkA1 LYS 345 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.37 3kvkA1 LYS 345 HG3 0.00 0.04 -0.01 -0.04 1.46 1.46 3kvkA1 LYS 345 HD2 0.02 -0.04 -0.16 -0.04 1.69 1.47 3kvkA1 LYS 345 HD3 0.02 -0.04 -0.25 -0.04 1.68 1.37 3kvkA1 LYS 345 HE2 0.03 -0.21 -0.42 -0.04 2.99 2.34 3kvkA1 LYS 345 HE3 0.02 0.02 -0.25 -0.04 2.99 2.74 3kvkA1 ILE 346 H -0.05 0.49 -0.11 -0.55 8.25 8.03 3kvkA1 ILE 346 HA -0.09 0.26 0.57 -0.75 4.18 4.16 3kvkA1 ILE 346 HB -0.10 -0.02 0.15 -0.04 1.89 1.88 3kvkA1 ILE 346 HG12 -0.06 0.14 -0.17 -0.04 1.49 1.36 3kvkA1 ILE 346 HG13 -0.04 -0.01 -0.07 -0.04 1.21 1.04 3kvkA1 ILE 346 HG23 -0.16 0.05 -0.27 -0.04 0.93 0.52 3kvkA1 ILE 346 HD13 -0.04 -0.05 -0.18 -0.04 0.88 0.57 3kvkA1 ARG 347 H -0.09 0.76 0.03 -0.55 8.46 8.60 3kvkA1 ARG 347 HA -0.13 0.24 0.58 -0.75 4.34 4.28 3kvkA1 ARG 347 HB2 -0.04 0.06 0.10 -0.04 1.90 1.98 3kvkA1 ARG 347 HB3 -0.02 -0.13 0.05 -0.04 1.80 1.66 3kvkA1 ARG 347 HG2 -0.12 0.06 0.08 -0.04 1.67 1.65 3kvkA1 ARG 347 HG3 -0.09 0.11 0.08 -0.04 1.67 1.73 3kvkA1 ARG 347 HD2 0.14 -0.01 -0.05 -0.04 3.22 3.27 3kvkA1 ARG 347 HD3 0.03 -0.06 -0.08 -0.04 3.22 3.08 3kvkA1 ALA 348 H -0.07 0.25 -0.62 -0.55 8.40 7.42 3kvkA1 ALA 348 HA -0.02 0.03 0.55 -0.75 4.34 4.15 3kvkA1 ALA 348 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 3kvkA1 GLY 349 H -0.19 0.31 -0.25 -0.55 8.43 7.74 3kvkA1 GLY 349 HA2 -0.91 -0.01 0.20 -0.51 4.01 2.78 3kvkA1 GLY 349 HA3 -0.76 0.17 0.88 -0.51 4.01 3.79 3kvkA1 ALA 350 H -0.11 0.44 0.29 -0.55 8.40 8.48 3kvkA1 ALA 350 HA -0.03 0.10 0.72 -0.75 4.34 4.37 3kvkA1 ALA 350 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 3kvkA1 SER 351 H -0.06 0.41 0.40 -0.55 8.46 8.66 3kvkA1 SER 351 HA -0.08 0.14 0.73 -0.75 4.49 4.52 3kvkA1 SER 351 HB2 -0.14 -0.03 0.06 -0.04 3.95 3.80 3kvkA1 SER 351 HB3 -0.13 -0.02 0.01 -0.04 3.93 3.75 3kvkA1 LEU 352 H -0.10 0.33 0.24 -0.55 8.37 8.28 3kvkA1 LEU 352 HA -0.06 0.19 0.69 -0.75 4.35 4.41 3kvkA1 LEU 352 HB2 -0.23 -0.13 -0.10 -0.04 1.64 1.15 3kvkA1 LEU 352 HB3 -0.11 0.09 0.01 -0.04 1.64 1.58 3kvkA1 LEU 352 HG -0.51 -0.08 -0.52 -0.04 1.64 0.49 3kvkA1 LEU 352 HD13 -1.57 -0.01 -0.25 -0.04 0.93 -0.94 3kvkA1 LEU 352 HD23 -0.55 0.07 -0.07 -0.04 0.89 0.30 3kvkA1 VAL 353 H 0.14 0.85 0.35 -0.55 8.24 9.03 3kvkA1 VAL 353 HA 0.08 0.18 0.93 -0.75 4.13 4.55 3kvkA1 VAL 353 HB 0.05 0.02 0.15 -0.04 2.12 2.30 3kvkA1 VAL 353 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 3kvkA1 VAL 353 HG23 0.06 -0.03 -0.12 -0.04 0.95 0.82 3kvkA1 GLN 354 H 0.07 0.54 0.25 -0.55 8.47 8.79 3kvkA1 GLN 354 HA -0.04 0.29 0.80 -0.75 4.36 4.65 3kvkA1 GLN 354 HB2 0.04 -0.08 -0.16 -0.04 2.15 1.91 3kvkA1 GLN 354 HB3 -0.06 -0.06 -0.20 -0.04 2.02 1.66 3kvkA1 GLN 354 HG2 -0.21 0.04 -0.40 -0.04 2.40 1.78 3kvkA1 GLN 354 HG3 0.18 0.01 -0.62 -0.04 2.39 1.92 3kvkA1 GLN 354 HE21 0.23 -0.07 -0.26 -0.04 6.97 6.84 3kvkA1 GLN 354 HE22 0.24 0.09 -0.36 -0.04 7.69 7.62 3kvkA1 LEU 355 H -0.00 0.64 0.32 -0.55 8.37 8.78 3kvkA1 LEU 355 HA 0.08 -0.03 0.60 -0.75 4.35 4.24 3kvkA1 LEU 355 HB2 0.11 -0.15 0.11 -0.04 1.64 1.67 3kvkA1 LEU 355 HB3 0.08 0.09 -0.01 -0.04 1.64 1.76 3kvkA1 LEU 355 HG 0.20 0.14 -0.04 -0.04 1.64 1.90 3kvkA1 LEU 355 HD13 0.18 -0.03 -0.31 -0.04 0.93 0.74 3kvkA1 LEU 355 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 3kvkA1 TYR 356 H 0.14 -0.08 0.11 -0.55 8.29 7.92 3kvkA1 TYR 356 HA -0.09 0.24 0.61 -0.75 4.56 4.57 3kvkA1 TYR 356 HB2 -0.04 0.08 -0.17 -0.04 3.06 2.89 3kvkA1 TYR 356 HB3 -0.01 -0.15 0.09 -0.04 2.98 2.86 3kvkA1 TYR 356 HD2 -0.03 0.02 -0.22 -0.04 7.15 6.87 3kvkA1 TYR 356 HE2 0.02 0.01 -0.25 -0.04 6.85 6.59 3kvkA1 THR 357 H 0.06 0.08 0.16 -0.55 8.28 8.03 3kvkA1 THR 357 HA -0.11 0.15 0.16 -0.75 4.39 3.84 3kvkA1 THR 357 HB 0.05 -0.09 0.11 -0.04 4.32 4.35 3kvkA1 THR 357 HG23 0.14 0.05 -0.22 -0.04 1.22 1.16 3kvkA1 ALA 358 H 0.11 0.00 -0.20 -0.55 8.40 7.77 3kvkA1 ALA 358 HA 0.07 0.10 0.38 -0.75 4.34 4.14 3kvkA1 ALA 358 HB3 0.25 0.04 0.05 -0.04 1.41 1.70 3kvkA1 LEU 359 H 0.09 0.22 -0.34 -0.55 8.37 7.80 3kvkA1 LEU 359 HA 0.05 0.10 0.33 -0.75 4.35 4.08 3kvkA1 LEU 359 HB2 0.04 -0.06 -0.02 -0.04 1.64 1.56 3kvkA1 LEU 359 HB3 -0.00 0.16 0.01 -0.04 1.64 1.76 3kvkA1 LEU 359 HG -0.09 0.00 -0.19 -0.04 1.64 1.32 3kvkA1 LEU 359 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 3kvkA1 LEU 359 HD23 -0.46 0.00 -0.08 -0.04 0.89 0.31 3kvkA1 THR 360 H -0.07 0.29 -0.35 -0.55 8.28 7.60 3kvkA1 THR 360 HA -0.11 0.10 0.31 -0.75 4.39 3.93 3kvkA1 THR 360 HB -0.31 -0.00 0.01 -0.04 4.32 3.98 3kvkA1 THR 360 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 3kvkA1 PHE 361 H -0.27 0.20 -0.32 -0.55 8.34 7.40 3kvkA1 PHE 361 HA -0.43 0.18 0.79 -0.75 4.62 4.40 3kvkA1 PHE 361 HB2 -1.34 -0.01 0.13 -0.04 3.15 1.88 3kvkA1 PHE 361 HB3 -2.03 0.03 -0.01 -0.04 3.06 1.01 3kvkA1 PHE 361 HD2 -0.39 0.06 -0.07 -0.04 7.28 6.84 3kvkA1 PHE 361 HE2 -0.16 -0.06 -0.26 -0.04 7.38 6.85 3kvkA1 PHE 361 HZ -0.12 0.03 -0.17 -0.04 7.32 7.01 3kvkA1 TRP 362 H -0.16 0.46 0.10 -0.55 7.97 7.83 3kvkA1 TRP 362 HA 0.09 0.18 0.63 -0.75 4.62 4.77 3kvkA1 TRP 362 HB2 0.03 0.03 0.02 -0.04 3.23 3.27 3kvkA1 TRP 362 HB3 0.03 -0.06 0.07 -0.04 3.23 3.24 3kvkA1 TRP 362 HD1 0.04 -0.06 0.05 -0.04 7.22 7.21 3kvkA1 TRP 362 HE1 -0.00 -0.07 0.03 -0.04 10.20 10.12 3kvkA1 TRP 362 HE3 0.07 0.07 -0.06 -0.04 7.59 7.63 3kvkA1 TRP 362 HZ2 -0.12 -0.03 -0.00 -0.04 7.44 7.25 3kvkA1 TRP 362 HZ3 0.02 0.14 0.02 -0.04 7.13 7.27 3kvkA1 TRP 362 HH2 -0.06 0.01 -0.01 -0.04 7.19 7.09 3kvkA1 GLY 363 H 0.07 0.26 -0.07 -0.55 8.43 8.15 3kvkA1 GLY 363 HA2 0.05 0.15 0.34 -0.51 4.01 4.05 3kvkA1 GLY 363 HA3 0.13 0.08 0.47 -0.51 4.01 4.18 3kvkA1 PRO 364 HA -0.11 -0.00 0.31 -0.51 4.44 4.12 3kvkA1 PRO 364 HB2 -0.25 0.06 0.04 -0.04 2.28 2.09 3kvkA1 PRO 364 HB3 -0.09 0.11 0.09 -0.04 2.02 2.08 3kvkA1 PRO 364 HG2 -0.01 0.08 0.09 -0.04 2.03 2.14 3kvkA1 PRO 364 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3kvkA1 PRO 364 HD2 -0.42 0.14 0.18 -0.04 3.68 3.54 3kvkA1 PRO 364 HD3 0.02 0.10 0.21 -0.04 3.65 3.94 3kvkA1 PRO 365 HA -0.12 0.07 0.38 -0.51 4.44 4.26 3kvkA1 PRO 365 HB2 -0.04 0.02 -0.09 -0.04 2.28 2.13 3kvkA1 PRO 365 HB3 -0.05 0.08 -0.05 -0.04 2.02 1.96 3kvkA1 PRO 365 HG2 -0.28 0.05 -0.20 -0.04 2.03 1.56 3kvkA1 PRO 365 HG3 -0.37 0.03 -0.21 -0.04 2.03 1.45 3kvkA1 PRO 365 HD2 -0.39 0.25 -0.35 -0.04 3.68 3.15 3kvkA1 PRO 365 HD3 -0.92 0.10 0.02 -0.04 3.65 2.80 3kvkA1 VAL 366 H -0.02 0.62 -0.49 -0.55 8.24 7.80 3kvkA1 VAL 366 HA -0.02 -0.00 0.23 -0.75 4.13 3.59 3kvkA1 VAL 366 HB 0.23 0.11 -0.06 -0.04 2.12 2.36 3kvkA1 VAL 366 HG13 0.05 -0.00 -0.32 -0.04 0.97 0.66 3kvkA1 VAL 366 HG23 0.17 -0.04 -0.05 -0.04 0.95 0.98 3kvkA1 VAL 367 H -0.16 0.53 -0.30 -0.55 8.24 7.76 3kvkA1 VAL 367 HA -0.21 -0.02 0.29 -0.75 4.13 3.43 3kvkA1 VAL 367 HB -0.33 0.19 0.11 -0.04 2.12 2.04 3kvkA1 VAL 367 HG13 -0.52 -0.02 -0.32 -0.04 0.97 0.07 3kvkA1 VAL 367 HG23 -0.70 -0.02 -0.07 -0.04 0.95 0.12 3kvkA1 GLY 368 H -0.16 0.27 -0.05 -0.55 8.43 7.94 3kvkA1 GLY 368 HA2 -0.34 0.09 0.44 -0.51 4.01 3.69 3kvkA1 GLY 368 HA3 -0.13 0.05 0.34 -0.51 4.01 3.75 3kvkA1 LYS 369 H -0.13 0.50 -0.25 -0.55 8.42 7.99 3kvkA1 LYS 369 HA -0.12 0.00 0.38 -0.75 4.32 3.84 3kvkA1 LYS 369 HB2 -0.08 0.08 0.08 -0.04 1.87 1.90 3kvkA1 LYS 369 HB3 -0.09 0.13 0.12 -0.04 1.79 1.91 3kvkA1 LYS 369 HG2 -0.10 -0.12 -0.14 -0.04 1.46 1.07 3kvkA1 LYS 369 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.34 3kvkA1 LYS 369 HD2 -0.16 -0.02 0.00 -0.04 1.69 1.46 3kvkA1 LYS 369 HD3 -0.14 0.03 -0.01 -0.04 1.68 1.53 3kvkA1 LYS 369 HE2 -0.10 0.08 0.04 -0.04 2.99 2.97 3kvkA1 LYS 369 HE3 -0.12 -0.16 0.04 -0.04 2.99 2.70 3kvkA1 VAL 370 H -0.12 0.72 -0.16 -0.55 8.24 8.13 3kvkA1 VAL 370 HA -0.08 -0.22 0.23 -0.75 4.13 3.31 3kvkA1 VAL 370 HB -0.09 0.21 0.03 -0.04 2.12 2.23 3kvkA1 VAL 370 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.54 3kvkA1 VAL 370 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.62 3kvkA1 LYS 371 H -0.27 0.55 -0.21 -0.55 8.42 7.94 3kvkA1 LYS 371 HA -0.15 0.01 0.39 -0.75 4.32 3.81 3kvkA1 LYS 371 HB2 -0.83 0.09 0.16 -0.04 1.87 1.25 3kvkA1 LYS 371 HB3 -0.60 -0.03 -0.01 -0.04 1.79 1.11 3kvkA1 LYS 371 HG2 -0.08 -0.09 0.01 -0.04 1.46 1.26 3kvkA1 LYS 371 HG3 -0.19 0.14 0.02 -0.04 1.46 1.40 3kvkA1 LYS 371 HD2 0.11 -0.05 -0.02 -0.04 1.69 1.70 3kvkA1 LYS 371 HD3 0.03 0.06 -0.00 -0.04 1.68 1.72 3kvkA1 LYS 371 HE2 -0.16 -0.04 -0.20 -0.04 2.99 2.55 3kvkA1 LYS 371 HE3 -0.25 -0.11 -0.05 -0.04 2.99 2.54 3kvkA1 ARG 372 H -0.50 0.75 -0.03 -0.55 8.46 8.13 3kvkA1 ARG 372 HA -0.03 0.03 0.44 -0.75 4.34 4.01 3kvkA1 ARG 372 HB2 -0.17 0.04 0.13 -0.04 1.90 1.86 3kvkA1 ARG 372 HB3 -0.13 0.06 0.17 -0.04 1.80 1.87 3kvkA1 ARG 372 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.43 3kvkA1 ARG 372 HG3 0.13 -0.00 0.05 -0.04 1.67 1.81 3kvkA1 ARG 372 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.22 3kvkA1 ARG 372 HD3 0.08 0.01 -0.00 -0.04 3.22 3.26 3kvkA1 GLU 373 H -0.11 0.63 -0.08 -0.55 8.60 8.49 3kvkA1 GLU 373 HA -0.02 0.06 0.50 -0.75 4.29 4.08 3kvkA1 GLU 373 HB2 -0.06 0.01 0.23 -0.04 2.09 2.23 3kvkA1 GLU 373 HB3 -0.03 -0.12 0.10 -0.04 1.99 1.89 3kvkA1 GLU 373 HG2 -0.04 0.02 0.07 -0.04 2.34 2.34 3kvkA1 GLU 373 HG3 -0.06 0.15 0.10 -0.04 2.34 2.49 3kvkA1 LEU 374 H -0.06 0.61 -0.13 -0.55 8.37 8.24 3kvkA1 LEU 374 HA -0.00 -0.02 0.44 -0.75 4.35 4.01 3kvkA1 LEU 374 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.67 3kvkA1 LEU 374 HB3 -0.03 0.16 0.21 -0.04 1.64 1.94 3kvkA1 LEU 374 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 3kvkA1 LEU 374 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3kvkA1 LEU 374 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 3kvkA1 GLU 375 H 0.01 0.58 -0.10 -0.55 8.60 8.55 3kvkA1 GLU 375 HA 0.06 0.04 0.35 -0.75 4.29 3.99 3kvkA1 GLU 375 HB2 0.13 0.03 0.12 -0.04 2.09 2.33 3kvkA1 GLU 375 HB3 0.11 0.10 0.15 -0.04 1.99 2.32 3kvkA1 GLU 375 HG2 0.08 0.00 -0.17 -0.04 2.34 2.21 3kvkA1 GLU 375 HG3 0.09 -0.04 0.03 -0.04 2.34 2.38 3kvkA1 ALA 376 H 0.03 0.43 -0.19 -0.55 8.40 8.12 3kvkA1 ALA 376 HA 0.04 0.04 0.45 -0.75 4.34 4.11 3kvkA1 ALA 376 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3kvkA1 LEU 377 H 0.03 0.57 -0.11 -0.55 8.37 8.30 3kvkA1 LEU 377 HA 0.04 0.01 0.41 -0.75 4.35 4.04 3kvkA1 LEU 377 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 3kvkA1 LEU 377 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.59 3kvkA1 LEU 377 HG 0.01 0.07 0.04 -0.04 1.64 1.71 3kvkA1 LEU 377 HD13 0.00 -0.04 -0.23 -0.04 0.93 0.62 3kvkA1 LEU 377 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3kvkA1 LEU 378 H 0.07 0.51 -0.26 -0.55 8.37 8.14 3kvkA1 LEU 378 HA 0.28 0.01 0.37 -0.75 4.35 4.25 3kvkA1 LEU 378 HB2 0.08 0.12 0.10 -0.04 1.64 1.90 3kvkA1 LEU 378 HB3 0.14 0.04 -0.17 -0.04 1.64 1.61 3kvkA1 LEU 378 HG 0.04 0.11 -0.03 -0.04 1.64 1.72 3kvkA1 LEU 378 HD13 0.03 -0.04 -0.22 -0.04 0.93 0.65 3kvkA1 LEU 378 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 3kvkA1 LYS 379 H 0.07 0.47 -0.10 -0.55 8.42 8.30 3kvkA1 LYS 379 HA 0.05 0.12 0.41 -0.75 4.32 4.14 3kvkA1 LYS 379 HB2 0.03 0.08 0.17 -0.04 1.87 2.11 3kvkA1 LYS 379 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 3kvkA1 LYS 379 HG2 0.04 -0.00 0.04 -0.04 1.46 1.50 3kvkA1 LYS 379 HG3 0.05 0.19 0.11 -0.04 1.46 1.77 3kvkA1 LYS 379 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 3kvkA1 LYS 379 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3kvkA1 LYS 379 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.95 3kvkA1 LYS 379 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.92 3kvkA1 GLU 380 H 0.04 0.52 -0.18 -0.55 8.60 8.43 3kvkA1 GLU 380 HA 0.00 -0.02 0.32 -0.75 4.29 3.84 3kvkA1 GLU 380 HB2 0.02 0.10 0.13 -0.04 2.09 2.29 3kvkA1 GLU 380 HB3 0.03 0.10 0.13 -0.04 1.99 2.20 3kvkA1 GLU 380 HG2 0.00 0.01 -0.08 -0.04 2.34 2.23 3kvkA1 GLU 380 HG3 0.00 -0.03 0.06 -0.04 2.34 2.32 3kvkA1 GLN 381 H 0.03 0.42 -0.36 -0.55 8.47 8.02 3kvkA1 GLN 381 HA -0.08 0.11 0.71 -0.75 4.36 4.34 3kvkA1 GLN 381 HB2 0.14 0.06 0.07 -0.04 2.15 2.38 3kvkA1 GLN 381 HB3 -0.10 -0.04 0.13 -0.04 2.02 1.98 3kvkA1 GLN 381 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.29 3kvkA1 GLN 381 HG3 0.05 0.01 -0.06 -0.04 2.39 2.35 3kvkA1 GLN 381 HE21 0.06 -0.07 -0.05 -0.04 6.97 6.86 3kvkA1 GLN 381 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 3kvkA1 GLY 382 H -0.07 0.40 -0.36 -0.55 8.43 7.85 3kvkA1 GLY 382 HA2 -0.09 0.02 0.25 -0.51 4.01 3.68 3kvkA1 GLY 382 HA3 -0.21 0.03 0.26 -0.51 4.01 3.58 3kvkA1 PHE 383 H -0.04 0.41 -0.09 -0.55 8.34 8.06 3kvkA1 PHE 383 HA 0.01 0.08 0.65 -0.75 4.62 4.60 3kvkA1 PHE 383 HB2 0.01 -0.04 -0.00 -0.04 3.15 3.07 3kvkA1 PHE 383 HB3 0.01 0.01 -0.02 -0.04 3.06 3.01 3kvkA1 PHE 383 HD2 0.00 -0.04 -0.12 -0.04 7.28 7.09 3kvkA1 PHE 383 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 3kvkA1 PHE 383 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 3kvkA1 GLY 384 H 0.15 0.14 0.17 -0.55 8.43 8.34 3kvkA1 GLY 384 HA2 0.06 0.10 0.50 -0.51 4.01 4.17 3kvkA1 GLY 384 HA3 0.07 -0.00 0.33 -0.51 4.01 3.90 3kvkA1 GLY 385 H 0.12 0.14 -0.03 -0.55 8.43 8.11 3kvkA1 GLY 385 HA2 0.06 0.12 0.43 -0.51 4.01 4.11 3kvkA1 GLY 385 HA3 0.04 0.08 0.41 -0.51 4.01 4.04 3kvkA1 VAL 386 H 0.02 0.82 0.29 -0.55 8.24 8.82 3kvkA1 VAL 386 HA -0.08 -0.00 0.37 -0.75 4.13 3.67 3kvkA1 VAL 386 HB -0.00 0.14 0.03 -0.04 2.12 2.25 3kvkA1 VAL 386 HG13 -0.05 -0.00 -0.16 -0.04 0.97 0.72 3kvkA1 VAL 386 HG23 0.01 0.04 0.06 -0.04 0.95 1.01 3kvkA1 THR 387 H -0.01 0.19 -0.14 -0.55 8.28 7.77 3kvkA1 THR 387 HA -0.04 0.10 0.28 -0.75 4.39 3.98 3kvkA1 THR 387 HB 0.01 -0.06 0.04 -0.04 4.32 4.26 3kvkA1 THR 387 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 3kvkA1 ASP 388 H 0.00 0.07 -0.33 -0.55 8.40 7.60 3kvkA1 ASP 388 HA 0.04 0.11 0.41 -0.75 4.63 4.44 3kvkA1 ASP 388 HB2 0.19 0.01 0.10 -0.04 2.71 2.96 3kvkA1 ASP 388 HB3 0.23 0.06 0.09 -0.04 2.70 3.04 3kvkA1 ALA 389 H -0.25 0.42 -0.36 -0.55 8.40 7.67 3kvkA1 ALA 389 HA -0.89 0.08 0.46 -0.75 4.34 3.24 3kvkA1 ALA 389 HB3 -0.90 -0.01 0.03 -0.04 1.41 0.49 3kvkA1 ILE 390 H -0.14 0.29 -0.27 -0.55 8.25 7.58 3kvkA1 ILE 390 HA -0.15 0.13 0.27 -0.75 4.18 3.68 3kvkA1 ILE 390 HB -0.04 0.09 0.11 -0.04 1.89 2.01 3kvkA1 ILE 390 HG12 -0.09 0.13 0.05 -0.04 1.49 1.54 3kvkA1 ILE 390 HG13 -0.09 0.09 0.04 -0.04 1.21 1.20 3kvkA1 ILE 390 HG23 -0.03 -0.01 -0.34 -0.04 0.93 0.50 3kvkA1 ILE 390 HD13 -0.05 -0.02 0.03 -0.04 0.88 0.80 3kvkA1 GLY 391 H -0.23 0.48 0.29 -0.55 8.43 8.42 3kvkA1 GLY 391 HA2 -0.49 0.00 0.13 -0.51 4.01 3.14 3kvkA1 GLY 391 HA3 -0.28 0.10 0.39 -0.51 4.01 3.71 3kvkA1 ALA 392 H -0.08 0.50 -0.25 -0.55 8.40 8.03 3kvkA1 ALA 392 HA 0.08 0.06 0.17 -0.75 4.34 3.90 3kvkA1 ALA 392 HB3 0.11 -0.00 0.07 -0.04 1.41 1.55 3kvkA1 ASP 393 H 0.01 0.51 -0.18 -0.55 8.40 8.19 3kvkA1 ASP 393 HA 0.00 0.00 0.36 -0.75 4.63 4.24 3kvkA1 ASP 393 HB2 -0.11 0.22 -0.02 -0.04 2.71 2.76 3kvkA1 ASP 393 HB3 -0.16 -0.07 -0.04 -0.04 2.70 2.39 3kvkA1 HIS 394 H 0.20 0.65 -0.25 -0.55 8.41 8.46 3kvkA1 HIS 394 HA 0.04 0.02 0.46 -0.75 4.63 4.39 3kvkA1 HIS 394 HB2 0.14 0.21 0.06 -0.04 3.26 3.62 3kvkA1 HIS 394 HB3 0.12 -0.07 0.10 -0.04 3.20 3.31 3kvkA1 HIS 394 HD2 -0.22 0.06 -0.03 -0.04 6.97 6.74 3kvkA1 HIS 394 HE1 0.12 0.17 0.14 -0.04 7.75 8.14 3kvkA1 ARG 395 H 0.10 0.46 -0.46 -0.55 8.46 8.00 3kvkA1 ARG 395 HA 0.08 0.13 0.69 -0.75 4.34 4.49 3kvkA1 ARG 395 HB2 0.08 0.11 0.06 -0.04 1.90 2.11 3kvkA1 ARG 395 HB3 0.07 -0.06 0.14 -0.04 1.80 1.90 3kvkA1 ARG 395 HG2 0.11 -0.01 -0.18 -0.04 1.67 1.54 3kvkA1 ARG 395 HG3 0.12 0.12 -0.15 -0.04 1.67 1.72 3kvkA1 ARG 395 HD2 0.07 -0.07 -0.02 -0.04 3.22 3.16 3kvkA1 ARG 395 HD3 0.08 0.01 -0.07 -0.04 3.22 3.20 3kvkA1 ARG 396 H 0.04 0.25 -0.45 -0.55 8.46 7.75 3kvkA1 ARG 396 HA 0.02 0.17 0.62 -0.75 4.34 4.41 3kvkA1 ARG 396 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 3kvkA1 ARG 396 HB3 0.01 -0.04 0.05 -0.04 1.80 1.77 3kvkA1 ARG 396 HG2 0.03 -0.07 -0.08 -0.04 1.67 1.51 3kvkA1 ARG 396 HG3 -0.00 0.09 0.13 -0.04 1.67 1.84 3kvkA1 ARG 396 HD2 0.04 0.02 -0.10 -0.04 3.22 3.13 3kvkA1 ARG 396 HD3 0.04 -0.01 -0.11 -0.04 3.22 3.10