============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 23 0.900 27.778 -22.780 16.396 -99.200 -91.000 PHE 28 1.000 26.655 -6.439 17.757 -99.200 -91.000 PHE 38 1.000 19.373 -12.836 37.624 -99.200 -91.000 TYR 43 0.840 20.134 4.713 45.545 -99.200 -91.000 PHE 46 1.000 22.156 -0.538 51.920 -99.200 -91.000 PHE 53 1.000 12.352 -8.230 45.028 -99.200 -91.000 HIS 54 0.900 20.975 -8.586 44.315 -99.200 -91.000 PHE 66 1.000 22.163 -22.396 29.418 -99.200 -91.000 TYR 94 0.840 0.426 -9.516 58.446 -99.200 -91.000 PHE 98 1.000 4.447 -9.930 63.087 -99.200 -91.000 PHE 103 1.000 5.462 -22.302 50.115 -99.200 -91.000 PHE 106 1.000 -0.132 -25.247 51.750 -99.200 -91.000 TYR 112 0.840 -7.629 -34.376 61.498 -99.200 -91.000 TRP 137 1.040 -8.146 -27.424 41.670 -99.200 -91.000 TRP6 137 1.020 -6.634 -27.584 43.475 -99.200 -91.000 TRP 146 1.040 -4.176 -20.656 55.259 -99.200 -91.000 TRP6 146 1.020 -2.421 -19.073 55.195 -99.200 -91.000 PHE 150 1.000 0.525 -20.476 51.045 -99.200 -91.000 PHE 154 1.000 3.756 -19.831 44.605 -99.200 -91.000 TRP 157 1.040 8.539 -13.960 46.313 -99.200 -91.000 TRP6 157 1.020 9.771 -12.102 47.073 -99.200 -91.000 PHE 172 1.000 -1.964 -28.333 41.546 -99.200 -91.000 TYR 178 0.840 6.554 -32.248 45.351 -99.200 -91.000 PHE 180 1.000 14.243 -28.840 37.994 -99.200 -91.000 HIS 209 0.900 31.087 -5.827 19.991 -99.200 -91.000 HIS 234 0.900 28.024 -5.561 13.481 -99.200 -91.000 HIS 245 0.900 8.227 -14.297 20.217 -99.200 -91.000 TYR 264 0.840 5.975 -13.333 15.321 -99.200 -91.000 PHE 265 1.000 2.086 -8.273 11.636 -99.200 -91.000 HIS 289 0.900 13.671 -16.733 56.316 -99.200 -91.000 TYR 297 0.840 -4.293 -13.133 56.134 -99.200 -91.000 HIS 320 0.900 20.929 -8.311 57.810 -99.200 -91.000 HIS 324 0.900 7.175 -7.852 43.036 -99.200 -91.000 TYR 326 0.840 -1.197 -8.088 40.534 -99.200 -91.000 PHE 349 1.000 9.459 -6.176 57.648 -99.200 -91.000 TYR 354 0.840 11.375 -0.009 58.064 -99.200 -91.000 TYR 362 0.840 11.709 -2.924 38.186 -99.200 -91.000 HIS 363 0.900 5.361 1.011 34.038 -99.200 -91.000 TRP 366 1.040 13.848 -1.974 32.894 -99.200 -91.000 TRP6 366 1.020 15.410 -2.931 31.397 -99.200 -91.000 PHE 383 1.000 10.850 -12.725 9.295 -99.200 -91.000 TYR 387 0.840 15.603 -20.565 16.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ka7A1 LYS 2 HA 0.06 0.01 0.32 -0.75 4.32 3.96 3ka7A1 LYS 2 HB2 0.05 -0.03 0.05 -0.04 1.87 1.91 3ka7A1 LYS 2 HB3 0.04 -0.16 0.04 -0.04 1.79 1.67 3ka7A1 LYS 2 HG2 0.08 0.09 -0.13 -0.04 1.46 1.45 3ka7A1 LYS 2 HG3 0.07 -0.02 -0.00 -0.04 1.46 1.47 3ka7A1 LYS 2 HD2 0.06 -0.05 -0.23 -0.04 1.69 1.43 3ka7A1 LYS 2 HD3 0.09 0.00 -0.04 -0.04 1.68 1.70 3ka7A1 LYS 2 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 3ka7A1 LYS 2 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 3ka7A1 THR 3 H 0.06 0.76 0.34 -0.55 8.28 8.90 3ka7A1 THR 3 HA 0.03 0.19 1.16 -0.75 4.39 5.01 3ka7A1 THR 3 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 3ka7A1 THR 3 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.93 3ka7A1 VAL 4 H 0.06 0.60 0.40 -0.55 8.24 8.75 3ka7A1 VAL 4 HA 0.13 0.27 1.05 -0.75 4.13 4.83 3ka7A1 VAL 4 HB 0.20 -0.03 0.02 -0.04 2.12 2.26 3ka7A1 VAL 4 HG13 0.16 0.00 -0.23 -0.04 0.97 0.86 3ka7A1 VAL 4 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 3ka7A1 VAL 5 H 0.13 0.62 0.38 -0.55 8.24 8.83 3ka7A1 VAL 5 HA 0.06 0.29 1.07 -0.75 4.13 4.79 3ka7A1 VAL 5 HB 0.04 -0.10 0.08 -0.04 2.12 2.09 3ka7A1 VAL 5 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 3ka7A1 VAL 5 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 3ka7A1 ILE 6 H 0.05 0.73 0.39 -0.55 8.25 8.88 3ka7A1 ILE 6 HA 0.12 0.14 0.95 -0.75 4.18 4.63 3ka7A1 ILE 6 HB 0.03 -0.16 0.31 -0.04 1.89 2.03 3ka7A1 ILE 6 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 3ka7A1 ILE 6 HG13 0.03 0.07 -0.15 -0.04 1.21 1.12 3ka7A1 ILE 6 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.90 3ka7A1 ILE 6 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 3ka7A1 GLY 7 H 0.10 0.72 0.26 -0.55 8.43 8.97 3ka7A1 GLY 7 HA2 0.07 -0.08 0.51 -0.51 4.01 4.00 3ka7A1 GLY 7 HA3 0.06 0.09 0.66 -0.51 4.01 4.31 3ka7A1 ALA 8 H 0.06 0.10 0.06 -0.55 8.40 8.08 3ka7A1 ALA 8 HA 0.01 0.28 0.64 -0.75 4.34 4.52 3ka7A1 ALA 8 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3ka7A1 GLY 9 H 0.02 0.18 -0.47 -0.55 8.43 7.61 3ka7A1 GLY 9 HA2 0.03 0.10 0.25 -0.51 4.01 3.88 3ka7A1 GLY 9 HA3 -0.01 0.07 0.24 -0.51 4.01 3.79 3ka7A1 LEU 10 H -0.07 0.18 0.07 -0.55 8.37 8.00 3ka7A1 LEU 10 HA -0.12 0.14 0.26 -0.75 4.35 3.88 3ka7A1 LEU 10 HB2 -0.29 0.10 0.11 -0.04 1.64 1.51 3ka7A1 LEU 10 HB3 -0.27 -0.09 0.11 -0.04 1.64 1.34 3ka7A1 LEU 10 HG -0.34 0.02 -0.27 -0.04 1.64 1.02 3ka7A1 LEU 10 HD13 -0.30 0.02 -0.04 -0.04 0.93 0.57 3ka7A1 LEU 10 HD23 -0.78 0.00 -0.02 -0.04 0.89 0.06 3ka7A1 GLY 11 H -0.14 0.02 -0.18 -0.55 8.43 7.59 3ka7A1 GLY 11 HA2 -0.19 0.15 0.32 -0.51 4.01 3.78 3ka7A1 GLY 11 HA3 -0.12 0.00 0.13 -0.51 4.01 3.52 3ka7A1 GLY 12 H -0.06 0.00 -0.38 -0.55 8.43 7.44 3ka7A1 GLY 12 HA2 -0.03 0.08 0.29 -0.51 4.01 3.84 3ka7A1 GLY 12 HA3 -0.02 0.24 0.23 -0.51 4.01 3.95 3ka7A1 LEU 13 H -0.06 0.48 -0.27 -0.55 8.37 7.97 3ka7A1 LEU 13 HA -0.03 0.06 0.38 -0.75 4.35 4.00 3ka7A1 LEU 13 HB2 -0.06 0.03 -0.02 -0.04 1.64 1.55 3ka7A1 LEU 13 HB3 -0.03 0.02 -0.11 -0.04 1.64 1.47 3ka7A1 LEU 13 HG -0.02 -0.01 -0.20 -0.04 1.64 1.37 3ka7A1 LEU 13 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 3ka7A1 LEU 13 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 3ka7A1 LEU 14 H -0.17 0.63 -0.08 -0.55 8.37 8.20 3ka7A1 LEU 14 HA -0.19 0.05 0.48 -0.75 4.35 3.94 3ka7A1 LEU 14 HB2 -0.39 0.06 0.09 -0.04 1.64 1.35 3ka7A1 LEU 14 HB3 -1.15 0.05 -0.06 -0.04 1.64 0.43 3ka7A1 LEU 14 HG -0.34 0.08 0.00 -0.04 1.64 1.35 3ka7A1 LEU 14 HD13 -0.53 -0.04 -0.14 -0.04 0.93 0.19 3ka7A1 LEU 14 HD23 -0.58 0.00 -0.07 -0.04 0.89 0.21 3ka7A1 SER 15 H -0.09 0.46 -0.29 -0.55 8.46 8.00 3ka7A1 SER 15 HA 0.07 0.09 0.39 -0.75 4.49 4.29 3ka7A1 SER 15 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 3ka7A1 SER 15 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.81 3ka7A1 ALA 16 H -0.00 0.53 -0.16 -0.55 8.40 8.22 3ka7A1 ALA 16 HA 0.03 0.02 0.26 -0.75 4.34 3.89 3ka7A1 ALA 16 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 3ka7A1 ALA 17 H 0.03 0.59 -0.24 -0.55 8.40 8.24 3ka7A1 ALA 17 HA 0.03 0.02 0.33 -0.75 4.34 3.97 3ka7A1 ALA 17 HB3 0.08 0.01 0.06 -0.04 1.41 1.53 3ka7A1 ARG 18 H 0.17 0.52 -0.16 -0.55 8.46 8.44 3ka7A1 ARG 18 HA 0.03 0.07 0.40 -0.75 4.34 4.08 3ka7A1 ARG 18 HB2 0.15 -0.02 0.04 -0.04 1.90 2.03 3ka7A1 ARG 18 HB3 0.18 0.04 0.08 -0.04 1.80 2.06 3ka7A1 ARG 18 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.52 3ka7A1 ARG 18 HG3 0.01 -0.01 -0.28 -0.04 1.67 1.34 3ka7A1 ARG 18 HD2 -0.10 -0.00 -0.01 -0.04 3.22 3.06 3ka7A1 ARG 18 HD3 -0.33 -0.02 -0.07 -0.04 3.22 2.76 3ka7A1 LEU 19 H 0.08 0.67 -0.12 -0.55 8.37 8.45 3ka7A1 LEU 19 HA 0.15 0.05 0.35 -0.75 4.35 4.14 3ka7A1 LEU 19 HB2 0.07 0.03 -0.01 -0.04 1.64 1.69 3ka7A1 LEU 19 HB3 0.12 -0.05 -0.14 -0.04 1.64 1.53 3ka7A1 LEU 19 HG 0.05 0.08 -0.01 -0.04 1.64 1.72 3ka7A1 LEU 19 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.66 3ka7A1 LEU 19 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 3ka7A1 SER 20 H 0.05 0.55 -0.23 -0.55 8.46 8.29 3ka7A1 SER 20 HA 0.03 0.22 0.54 -0.75 4.49 4.53 3ka7A1 SER 20 HB2 0.01 0.13 0.03 -0.04 3.95 4.07 3ka7A1 SER 20 HB3 0.02 -0.11 0.09 -0.04 3.93 3.89 3ka7A1 LYS 21 H 0.01 0.45 -0.15 -0.55 8.42 8.17 3ka7A1 LYS 21 HA -0.02 0.03 0.54 -0.75 4.32 4.12 3ka7A1 LYS 21 HB2 -0.00 0.09 0.16 -0.04 1.87 2.07 3ka7A1 LYS 21 HB3 -0.02 0.09 0.11 -0.04 1.79 1.93 3ka7A1 LYS 21 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.30 3ka7A1 LYS 21 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.42 3ka7A1 LYS 21 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 3ka7A1 LYS 21 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 3ka7A1 LYS 21 HE2 -0.04 0.27 0.09 -0.04 2.99 3.27 3ka7A1 LYS 21 HE3 -0.04 -0.07 -0.01 -0.04 2.99 2.82 3ka7A1 ALA 22 H -0.01 0.37 -0.39 -0.55 8.40 7.82 3ka7A1 ALA 22 HA -0.07 0.01 0.41 -0.75 4.34 3.93 3ka7A1 ALA 22 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3ka7A1 GLY 23 H -0.11 0.37 -0.75 -0.55 8.43 7.40 3ka7A1 GLY 23 HA2 -0.11 0.03 0.24 -0.51 4.01 3.66 3ka7A1 GLY 23 HA3 -0.22 0.02 0.55 -0.51 4.01 3.86 3ka7A1 HIS 24 H -0.11 0.46 0.03 -0.55 8.41 8.24 3ka7A1 HIS 24 HA 0.01 0.11 0.84 -0.75 4.63 4.83 3ka7A1 HIS 24 HB2 0.01 0.01 -0.17 -0.04 3.26 3.08 3ka7A1 HIS 24 HB3 0.02 -0.02 -0.06 -0.04 3.20 3.09 3ka7A1 HIS 24 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.85 3ka7A1 HIS 24 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.57 3ka7A1 GLU 25 H 0.12 0.14 0.16 -0.55 8.60 8.47 3ka7A1 GLU 25 HA 0.05 0.18 0.67 -0.75 4.29 4.44 3ka7A1 GLU 25 HB2 0.07 -0.06 0.22 -0.04 2.09 2.28 3ka7A1 GLU 25 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 3ka7A1 GLU 25 HG2 0.04 0.07 0.04 -0.04 2.34 2.45 3ka7A1 GLU 25 HG3 0.05 0.03 0.08 -0.04 2.34 2.45 3ka7A1 VAL 26 H 0.03 0.29 0.17 -0.55 8.24 8.18 3ka7A1 VAL 26 HA 0.05 0.35 1.02 -0.75 4.13 4.79 3ka7A1 VAL 26 HB 0.02 -0.08 -0.12 -0.04 2.12 1.90 3ka7A1 VAL 26 HG13 0.07 0.06 -0.43 -0.04 0.97 0.62 3ka7A1 VAL 26 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 3ka7A1 GLU 27 H 0.06 0.53 0.33 -0.55 8.60 8.97 3ka7A1 GLU 27 HA -0.15 0.30 0.98 -0.75 4.29 4.66 3ka7A1 GLU 27 HB2 0.16 -0.02 0.12 -0.04 2.09 2.30 3ka7A1 GLU 27 HB3 -0.22 -0.02 -0.01 -0.04 1.99 1.69 3ka7A1 GLU 27 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 3ka7A1 GLU 27 HG3 0.08 0.01 -0.25 -0.04 2.34 2.14 3ka7A1 VAL 28 H -0.31 0.71 0.38 -0.55 8.24 8.48 3ka7A1 VAL 28 HA 0.01 0.19 0.97 -0.75 4.13 4.55 3ka7A1 VAL 28 HB -0.14 -0.11 0.10 -0.04 2.12 1.93 3ka7A1 VAL 28 HG13 -0.01 -0.03 -0.34 -0.04 0.97 0.56 3ka7A1 VAL 28 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.72 3ka7A1 PHE 29 H 0.24 0.64 0.32 -0.55 8.34 8.99 3ka7A1 PHE 29 HA 0.06 0.30 1.06 -0.75 4.62 5.28 3ka7A1 PHE 29 HB2 -0.01 -0.08 0.17 -0.04 3.15 3.19 3ka7A1 PHE 29 HB3 -0.00 0.07 -0.06 -0.04 3.06 3.03 3ka7A1 PHE 29 HD2 -0.06 0.04 -0.13 -0.04 7.28 7.10 3ka7A1 PHE 29 HE2 -0.33 0.05 -0.13 -0.04 7.38 6.93 3ka7A1 PHE 29 HZ -0.85 0.03 -0.12 -0.04 7.32 6.34 3ka7A1 GLU 30 H 0.08 0.95 0.34 -0.55 8.60 9.42 3ka7A1 GLU 30 HA 0.08 -0.04 1.03 -0.75 4.29 4.61 3ka7A1 GLU 30 HB2 0.04 -0.17 -0.04 -0.04 2.09 1.88 3ka7A1 GLU 30 HB3 0.03 0.16 -0.03 -0.04 1.99 2.11 3ka7A1 GLU 30 HG2 0.05 0.14 -0.16 -0.04 2.34 2.33 3ka7A1 GLU 30 HG3 0.05 0.12 -0.30 -0.04 2.34 2.17 3ka7A1 ARG 31 H 0.06 0.05 0.18 -0.55 8.46 8.21 3ka7A1 ARG 31 HA 0.05 0.06 0.01 -0.75 4.34 3.71 3ka7A1 ARG 31 HB2 0.04 -0.01 0.09 -0.04 1.90 1.98 3ka7A1 ARG 31 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 3ka7A1 ARG 31 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.56 3ka7A1 ARG 31 HG3 0.01 -0.06 -0.08 -0.04 1.67 1.50 3ka7A1 ARG 31 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 3ka7A1 ARG 31 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 3ka7A1 LEU 32 H 0.03 -0.04 -0.04 -0.55 8.37 7.77 3ka7A1 LEU 32 HA -0.02 0.19 0.56 -0.75 4.35 4.34 3ka7A1 LEU 32 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 3ka7A1 LEU 32 HB3 -0.00 0.03 0.16 -0.04 1.64 1.78 3ka7A1 LEU 32 HG -0.04 -0.12 0.03 -0.04 1.64 1.47 3ka7A1 LEU 32 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 3ka7A1 LEU 32 HD23 -0.13 0.03 -0.00 -0.04 0.89 0.75 3ka7A1 PRO 33 HA 0.01 0.11 0.51 -0.51 4.44 4.56 3ka7A1 PRO 33 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 3ka7A1 PRO 33 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3ka7A1 PRO 33 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 3ka7A1 PRO 33 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 3ka7A1 PRO 33 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 3ka7A1 PRO 33 HD3 -0.02 0.14 0.23 -0.04 3.65 3.96 3ka7A1 ILE 34 H 0.03 0.09 -0.23 -0.55 8.25 7.58 3ka7A1 ILE 34 HA 0.02 0.24 0.88 -0.75 4.18 4.56 3ka7A1 ILE 34 HB 0.04 0.03 0.10 -0.04 1.89 2.01 3ka7A1 ILE 34 HG12 0.04 -0.09 -0.04 -0.04 1.49 1.36 3ka7A1 ILE 34 HG13 0.06 -0.00 -0.40 -0.04 1.21 0.83 3ka7A1 ILE 34 HG23 0.02 0.00 -0.18 -0.04 0.93 0.74 3ka7A1 ILE 34 HD13 0.06 0.01 -0.05 -0.04 0.88 0.85 3ka7A1 THR 35 H 0.03 0.17 0.10 -0.55 8.28 8.04 3ka7A1 THR 35 HA 0.05 0.03 0.63 -0.75 4.39 4.34 3ka7A1 THR 35 HB 0.02 0.07 0.07 -0.04 4.32 4.44 3ka7A1 THR 35 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 3ka7A1 GLY 36 H 0.06 0.58 0.16 -0.55 8.43 8.68 3ka7A1 GLY 36 HA2 0.08 0.04 0.21 -0.51 4.01 3.82 3ka7A1 GLY 36 HA3 0.09 0.22 0.62 -0.51 4.01 4.43 3ka7A1 GLY 37 H 0.14 0.14 -0.23 -0.55 8.43 7.94 3ka7A1 GLY 37 HA2 0.37 0.10 0.26 -0.51 4.01 4.23 3ka7A1 GLY 37 HA3 0.09 -0.09 0.40 -0.51 4.01 3.90 3ka7A1 ARG 38 H -0.19 0.07 0.19 -0.55 8.46 7.98 3ka7A1 ARG 38 HA -0.05 0.30 0.42 -0.75 4.34 4.26 3ka7A1 ARG 38 HB2 -0.38 -0.09 0.14 -0.04 1.90 1.53 3ka7A1 ARG 38 HB3 -0.36 0.01 0.20 -0.04 1.80 1.61 3ka7A1 ARG 38 HG2 -1.07 0.23 0.05 -0.04 1.67 0.84 3ka7A1 ARG 38 HG3 -1.80 -0.17 -0.01 -0.04 1.67 -0.35 3ka7A1 ARG 38 HD2 -0.64 0.21 0.02 -0.04 3.22 2.77 3ka7A1 ARG 38 HD3 -1.45 -0.01 -0.09 -0.04 3.22 1.63 3ka7A1 PHE 39 H 0.11 0.53 -0.73 -0.55 8.34 7.69 3ka7A1 PHE 39 HA -0.08 0.09 0.87 -0.75 4.62 4.75 3ka7A1 PHE 39 HB2 -0.10 -0.10 -0.08 -0.04 3.15 2.82 3ka7A1 PHE 39 HB3 -0.05 0.04 0.20 -0.04 3.06 3.20 3ka7A1 PHE 39 HD2 -0.07 0.02 0.08 -0.04 7.28 7.28 3ka7A1 PHE 39 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 3ka7A1 PHE 39 HZ -0.02 0.10 -0.04 -0.04 7.32 7.32 3ka7A1 THR 40 H -0.01 0.18 -0.10 -0.55 8.28 7.80 3ka7A1 THR 40 HA 0.00 0.08 0.39 -0.75 4.39 4.11 3ka7A1 THR 40 HB 0.08 -0.01 -0.14 -0.04 4.32 4.21 3ka7A1 THR 40 HG23 0.08 0.11 -0.18 -0.04 1.22 1.19 3ka7A1 ASN 41 H 0.05 0.14 0.14 -0.55 8.53 8.31 3ka7A1 ASN 41 HA 0.10 0.30 0.74 -0.75 4.76 5.15 3ka7A1 ASN 41 HB2 0.05 -0.04 0.06 -0.04 2.88 2.91 3ka7A1 ASN 41 HB3 0.08 0.09 -0.04 -0.04 2.79 2.88 3ka7A1 ASN 41 HD21 -0.08 0.40 0.08 -0.04 7.03 7.38 3ka7A1 ASN 41 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 3ka7A1 LEU 42 H 0.08 0.74 -0.18 -0.55 8.37 8.47 3ka7A1 LEU 42 HA 0.07 0.12 0.67 -0.75 4.35 4.46 3ka7A1 LEU 42 HB2 0.06 0.03 -0.23 -0.04 1.64 1.45 3ka7A1 LEU 42 HB3 0.04 -0.05 -0.35 -0.04 1.64 1.24 3ka7A1 LEU 42 HG 0.12 -0.03 -0.59 -0.04 1.64 1.09 3ka7A1 LEU 42 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 3ka7A1 LEU 42 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 3ka7A1 SER 43 H 0.08 0.13 0.01 -0.55 8.46 8.13 3ka7A1 SER 43 HA 0.11 0.26 0.66 -0.75 4.49 4.76 3ka7A1 SER 43 HB2 0.06 -0.02 0.12 -0.04 3.95 4.06 3ka7A1 SER 43 HB3 0.05 -0.02 -0.03 -0.04 3.93 3.90 3ka7A1 TYR 44 H 0.21 0.73 0.26 -0.55 8.29 8.94 3ka7A1 TYR 44 HA 0.05 0.08 0.81 -0.75 4.56 4.75 3ka7A1 TYR 44 HB2 0.04 0.03 -0.34 -0.04 3.06 2.75 3ka7A1 TYR 44 HB3 0.06 -0.01 0.05 -0.04 2.98 3.05 3ka7A1 TYR 44 HD2 0.01 0.00 -0.10 -0.04 7.15 7.02 3ka7A1 TYR 44 HE2 -0.01 0.09 -0.02 -0.04 6.85 6.88 3ka7A1 LYS 45 H -0.21 0.17 0.09 -0.55 8.42 7.91 3ka7A1 LYS 45 HA -0.08 0.02 0.33 -0.75 4.32 3.84 3ka7A1 LYS 45 HB2 0.04 0.13 -0.16 -0.04 1.87 1.84 3ka7A1 LYS 45 HB3 0.04 0.03 0.20 -0.04 1.79 2.02 3ka7A1 LYS 45 HG2 -0.25 -0.01 0.06 -0.04 1.46 1.23 3ka7A1 LYS 45 HG3 -0.89 -0.06 -0.05 -0.04 1.46 0.42 3ka7A1 LYS 45 HD2 -0.08 0.07 -0.01 -0.04 1.69 1.63 3ka7A1 LYS 45 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 3ka7A1 LYS 45 HE2 -0.13 -0.03 0.02 -0.04 2.99 2.81 3ka7A1 LYS 45 HE3 -0.34 -0.01 0.01 -0.04 2.99 2.61 3ka7A1 GLY 46 H 0.03 0.02 -0.28 -0.55 8.43 7.65 3ka7A1 GLY 46 HA2 -0.04 -0.03 0.21 -0.51 4.01 3.64 3ka7A1 GLY 46 HA3 -0.08 0.14 0.47 -0.51 4.01 4.03 3ka7A1 PHE 47 H 0.30 0.41 -0.42 -0.55 8.34 8.08 3ka7A1 PHE 47 HA 0.03 0.26 0.81 -0.75 4.62 4.97 3ka7A1 PHE 47 HB2 0.12 0.14 0.09 -0.04 3.15 3.45 3ka7A1 PHE 47 HB3 0.07 -0.02 -0.07 -0.04 3.06 3.01 3ka7A1 PHE 47 HD2 0.05 0.09 -0.05 -0.04 7.28 7.33 3ka7A1 PHE 47 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 3ka7A1 PHE 47 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 3ka7A1 GLN 48 H 0.13 0.77 0.18 -0.55 8.47 9.01 3ka7A1 GLN 48 HA 0.12 0.07 0.83 -0.75 4.36 4.62 3ka7A1 GLN 48 HB2 0.00 -0.01 0.27 -0.04 2.15 2.38 3ka7A1 GLN 48 HB3 0.02 -0.05 0.10 -0.04 2.02 2.06 3ka7A1 GLN 48 HG2 0.01 0.09 -0.11 -0.04 2.40 2.34 3ka7A1 GLN 48 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.26 3ka7A1 GLN 48 HE21 0.04 -0.08 -0.12 -0.04 6.97 6.76 3ka7A1 GLN 48 HE22 0.03 0.04 -0.26 -0.04 7.69 7.46 3ka7A1 LEU 49 H 0.16 0.45 0.01 -0.55 8.37 8.44 3ka7A1 LEU 49 HA 0.08 0.10 0.60 -0.75 4.35 4.38 3ka7A1 LEU 49 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 3ka7A1 LEU 49 HB3 -0.07 -0.05 0.14 -0.04 1.64 1.63 3ka7A1 LEU 49 HG 0.16 0.05 -0.05 -0.04 1.64 1.76 3ka7A1 LEU 49 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.62 3ka7A1 LEU 49 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 3ka7A1 SER 50 H -0.13 0.26 0.14 -0.55 8.46 8.18 3ka7A1 SER 50 HA -0.04 0.15 1.04 -0.75 4.49 4.88 3ka7A1 SER 50 HB2 -0.32 -0.04 0.10 -0.04 3.95 3.65 3ka7A1 SER 50 HB3 -0.79 -0.02 -0.16 -0.04 3.93 2.92 3ka7A1 SER 51 H -0.02 0.50 0.08 -0.55 8.46 8.47 3ka7A1 SER 51 HA 0.15 0.14 0.54 -0.75 4.49 4.57 3ka7A1 SER 51 HB2 0.30 0.02 0.09 -0.04 3.95 4.32 3ka7A1 SER 51 HB3 0.14 0.00 -0.07 -0.04 3.93 3.96 3ka7A1 GLY 52 H -0.14 0.03 -0.59 -0.55 8.43 7.19 3ka7A1 GLY 52 HA2 -0.47 0.08 0.28 -0.51 4.01 3.38 3ka7A1 GLY 52 HA3 -0.29 0.11 0.52 -0.51 4.01 3.83 3ka7A1 ALA 53 H -0.18 0.49 0.26 -0.55 8.40 8.43 3ka7A1 ALA 53 HA -0.09 0.09 0.30 -0.75 4.34 3.89 3ka7A1 ALA 53 HB3 -0.14 -0.01 0.15 -0.04 1.41 1.37 3ka7A1 PHE 54 H 0.11 0.16 0.10 -0.55 8.34 8.16 3ka7A1 PHE 54 HA -0.23 0.17 0.35 -0.75 4.62 4.16 3ka7A1 PHE 54 HB2 -0.16 -0.00 0.12 -0.04 3.15 3.06 3ka7A1 PHE 54 HB3 0.06 -0.01 0.20 -0.04 3.06 3.26 3ka7A1 PHE 54 HD2 -0.03 -0.11 -0.00 -0.04 7.28 7.09 3ka7A1 PHE 54 HE2 0.02 0.04 -0.10 -0.04 7.38 7.30 3ka7A1 PHE 54 HZ 0.12 0.16 -0.16 -0.04 7.32 7.39 3ka7A1 HIS 55 H -0.31 0.25 -0.71 -0.55 8.41 7.10 3ka7A1 HIS 55 HA -0.18 -0.10 0.16 -0.75 4.63 3.76 3ka7A1 HIS 55 HB2 0.01 0.18 -0.24 -0.04 3.26 3.17 3ka7A1 HIS 55 HB3 -0.01 0.01 0.13 -0.04 3.20 3.28 3ka7A1 HIS 55 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.83 3ka7A1 HIS 55 HE1 -0.07 0.01 -0.13 -0.04 7.75 7.51 3ka7A1 LEU 57 HA 0.08 -0.11 0.27 -0.75 4.35 3.85 3ka7A1 LEU 57 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 3ka7A1 LEU 57 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.48 3ka7A1 LEU 57 HG 0.12 0.05 -0.16 -0.04 1.64 1.61 3ka7A1 LEU 57 HD13 0.04 0.00 -0.18 -0.04 0.93 0.75 3ka7A1 LEU 57 HD23 0.17 -0.03 -0.05 -0.04 0.89 0.94 3ka7A1 PRO 58 HA 0.04 0.10 0.39 -0.51 4.44 4.46 3ka7A1 PRO 58 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.31 3ka7A1 PRO 58 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3ka7A1 PRO 58 HG2 -0.06 0.09 0.02 -0.04 2.03 2.05 3ka7A1 PRO 58 HG3 -0.06 0.09 0.05 -0.04 2.03 2.06 3ka7A1 PRO 58 HD2 -0.02 -0.01 0.19 -0.04 3.68 3.79 3ka7A1 PRO 58 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 3ka7A1 ASN 59 H 0.01 -0.06 -0.25 -0.55 8.53 7.68 3ka7A1 ASN 59 HA 0.06 0.49 0.71 -0.75 4.76 5.26 3ka7A1 ASN 59 HB2 -0.02 -0.26 0.00 -0.04 2.88 2.56 3ka7A1 ASN 59 HB3 0.11 0.14 -0.05 -0.04 2.79 2.95 3ka7A1 ASN 59 HD21 0.14 -0.09 -0.03 -0.04 7.03 7.01 3ka7A1 ASN 59 HD22 0.12 0.64 0.02 -0.04 7.74 8.48 3ka7A1 GLY 60 H 0.04 0.12 -0.45 -0.55 8.43 7.60 3ka7A1 GLY 60 HA2 0.05 -0.02 0.16 -0.51 4.01 3.68 3ka7A1 GLY 60 HA3 0.04 0.26 -0.07 -0.51 4.01 3.73 3ka7A1 PRO 61 HA 0.02 0.01 0.44 -0.51 4.44 4.41 3ka7A1 PRO 61 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 3ka7A1 PRO 61 HB3 0.03 0.11 0.07 -0.04 2.02 2.19 3ka7A1 PRO 61 HG2 0.04 0.10 -0.02 -0.04 2.03 2.12 3ka7A1 PRO 61 HG3 0.04 -0.05 0.01 -0.04 2.03 1.98 3ka7A1 PRO 61 HD2 0.04 0.28 0.04 -0.04 3.68 4.00 3ka7A1 PRO 61 HD3 0.04 0.03 -0.20 -0.04 3.65 3.48 3ka7A1 GLY 62 H 0.05 0.51 -0.25 -0.55 8.43 8.18 3ka7A1 GLY 62 HA2 0.06 0.08 0.72 -0.51 4.01 4.37 3ka7A1 GLY 62 HA3 0.11 0.25 0.37 -0.51 4.01 4.22 3ka7A1 GLY 63 H -0.04 0.10 -0.28 -0.55 8.43 7.67 3ka7A1 GLY 63 HA2 -0.67 0.27 0.40 -0.51 4.01 3.51 3ka7A1 GLY 63 HA3 -0.22 -0.11 0.23 -0.51 4.01 3.41 3ka7A1 PRO 64 HA -0.22 0.16 0.32 -0.51 4.44 4.19 3ka7A1 PRO 64 HB2 -0.13 -0.05 0.08 -0.04 2.28 2.13 3ka7A1 PRO 64 HB3 -0.11 0.12 0.02 -0.04 2.02 2.00 3ka7A1 PRO 64 HG2 -0.18 0.02 0.04 -0.04 2.03 1.88 3ka7A1 PRO 64 HG3 -0.45 0.14 0.05 -0.04 2.03 1.73 3ka7A1 PRO 64 HD2 -0.30 -0.04 0.19 -0.04 3.68 3.49 3ka7A1 PRO 64 HD3 -1.17 0.27 0.19 -0.04 3.65 2.89 3ka7A1 LEU 65 H -0.13 0.06 -0.23 -0.55 8.37 7.53 3ka7A1 LEU 65 HA -0.06 0.11 0.45 -0.75 4.35 4.09 3ka7A1 LEU 65 HB2 -0.14 -0.01 -0.06 -0.04 1.64 1.39 3ka7A1 LEU 65 HB3 -0.08 0.00 -0.04 -0.04 1.64 1.48 3ka7A1 LEU 65 HG -0.07 0.07 -0.29 -0.04 1.64 1.30 3ka7A1 LEU 65 HD13 -0.22 0.00 -0.03 -0.04 0.93 0.64 3ka7A1 LEU 65 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.54 3ka7A1 ALA 66 H -0.05 0.09 -0.26 -0.55 8.40 7.64 3ka7A1 ALA 66 HA 0.01 -0.00 0.28 -0.75 4.34 3.88 3ka7A1 ALA 66 HB3 -0.00 0.09 -0.08 -0.04 1.41 1.37 3ka7A1 CYS 67 H -0.05 0.51 -0.37 -0.55 8.50 8.05 3ka7A1 CYS 67 HA -0.01 0.05 0.38 -0.75 4.58 4.25 3ka7A1 CYS 67 HB2 -0.06 0.02 0.02 -0.04 2.97 2.92 3ka7A1 CYS 67 HB3 -0.03 -0.03 -0.07 -0.04 2.97 2.80 3ka7A1 PHE 68 H 0.12 0.57 -0.13 -0.55 8.34 8.34 3ka7A1 PHE 68 HA -0.04 0.04 0.42 -0.75 4.62 4.28 3ka7A1 PHE 68 HB2 -0.08 0.15 0.17 -0.04 3.15 3.35 3ka7A1 PHE 68 HB3 -0.07 -0.01 0.07 -0.04 3.06 3.02 3ka7A1 PHE 68 HD2 -0.05 0.02 -0.16 -0.04 7.28 7.04 3ka7A1 PHE 68 HE2 -0.04 0.05 -0.03 -0.04 7.38 7.31 3ka7A1 PHE 68 HZ -0.04 0.05 -0.13 -0.04 7.32 7.15 3ka7A1 LEU 69 H 0.12 0.56 -0.24 -0.55 8.37 8.27 3ka7A1 LEU 69 HA 0.13 -0.04 0.32 -0.75 4.35 4.01 3ka7A1 LEU 69 HB2 0.04 0.19 0.08 -0.04 1.64 1.91 3ka7A1 LEU 69 HB3 0.04 -0.02 -0.11 -0.04 1.64 1.51 3ka7A1 LEU 69 HG 0.03 0.16 -0.04 -0.04 1.64 1.75 3ka7A1 LEU 69 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.70 3ka7A1 LEU 69 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 3ka7A1 LYS 70 H 0.03 0.49 -0.14 -0.55 8.42 8.25 3ka7A1 LYS 70 HA 0.01 0.06 0.59 -0.75 4.32 4.22 3ka7A1 LYS 70 HB2 -0.00 0.12 0.15 -0.04 1.87 2.09 3ka7A1 LYS 70 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 3ka7A1 LYS 70 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 3ka7A1 LYS 70 HG3 0.01 0.17 0.08 -0.04 1.46 1.68 3ka7A1 LYS 70 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3ka7A1 LYS 70 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 3ka7A1 LYS 70 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 3ka7A1 LYS 70 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 3ka7A1 GLU 71 H -0.04 0.54 -0.17 -0.55 8.60 8.38 3ka7A1 GLU 71 HA -0.07 0.01 0.43 -0.75 4.29 3.91 3ka7A1 GLU 71 HB2 -0.28 0.10 0.15 -0.04 2.09 2.02 3ka7A1 GLU 71 HB3 -0.21 -0.04 0.01 -0.04 1.99 1.71 3ka7A1 GLU 71 HG2 -0.09 -0.06 0.00 -0.04 2.34 2.14 3ka7A1 GLU 71 HG3 -0.09 0.19 0.02 -0.04 2.34 2.42 3ka7A1 VAL 72 H -0.02 0.40 -0.25 -0.55 8.24 7.83 3ka7A1 VAL 72 HA -0.03 0.19 0.74 -0.75 4.13 4.28 3ka7A1 VAL 72 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 3ka7A1 VAL 72 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 3ka7A1 VAL 72 HG23 0.13 0.02 -0.08 -0.04 0.95 0.98 3ka7A1 GLU 73 H -0.01 0.33 -0.58 -0.55 8.60 7.79 3ka7A1 GLU 73 HA 0.00 0.06 0.31 -0.75 4.29 3.90 3ka7A1 GLU 73 HB2 -0.00 0.18 -0.19 -0.04 2.09 2.04 3ka7A1 GLU 73 HB3 -0.00 -0.12 0.18 -0.04 1.99 2.01 3ka7A1 GLU 73 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 3ka7A1 GLU 73 HG3 -0.02 0.10 -0.21 -0.04 2.34 2.17 3ka7A1 ALA 74 H 0.03 0.51 -0.12 -0.55 8.40 8.26 3ka7A1 ALA 74 HA 0.02 0.10 0.61 -0.75 4.34 4.31 3ka7A1 ALA 74 HB3 0.04 -0.05 -0.10 -0.04 1.41 1.26 3ka7A1 SER 75 H 0.02 0.16 0.10 -0.55 8.46 8.19 3ka7A1 SER 75 HA 0.01 0.19 0.87 -0.75 4.49 4.81 3ka7A1 SER 75 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 3ka7A1 SER 75 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 3ka7A1 VAL 76 H 0.02 0.35 0.02 -0.55 8.24 8.08 3ka7A1 VAL 76 HA 0.02 0.04 0.38 -0.75 4.13 3.81 3ka7A1 VAL 76 HB 0.03 0.20 -0.03 -0.04 2.12 2.27 3ka7A1 VAL 76 HG13 0.03 -0.03 -0.30 -0.04 0.97 0.64 3ka7A1 VAL 76 HG23 0.03 -0.03 -0.28 -0.04 0.95 0.63 3ka7A1 ASN 77 H 0.02 0.14 0.10 -0.55 8.53 8.24 3ka7A1 ASN 77 HA 0.02 0.14 0.56 -0.75 4.76 4.72 3ka7A1 ASN 77 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 3ka7A1 ASN 77 HB3 0.01 -0.08 0.20 -0.04 2.79 2.88 3ka7A1 ASN 77 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 3ka7A1 ASN 77 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 3ka7A1 ILE 78 H 0.03 0.28 0.18 -0.55 8.25 8.18 3ka7A1 ILE 78 HA 0.04 0.18 0.84 -0.75 4.18 4.49 3ka7A1 ILE 78 HB 0.03 0.02 0.01 -0.04 1.89 1.91 3ka7A1 ILE 78 HG12 0.05 -0.04 -0.28 -0.04 1.49 1.18 3ka7A1 ILE 78 HG13 0.03 0.04 -0.39 -0.04 1.21 0.86 3ka7A1 ILE 78 HG23 0.04 0.01 -0.52 -0.04 0.93 0.43 3ka7A1 ILE 78 HD13 0.03 0.02 -0.17 -0.04 0.88 0.72 3ka7A1 VAL 79 H 0.04 0.58 0.17 -0.55 8.24 8.48 3ka7A1 VAL 79 HA 0.03 0.13 0.85 -0.75 4.13 4.39 3ka7A1 VAL 79 HB 0.04 -0.02 0.09 -0.04 2.12 2.18 3ka7A1 VAL 79 HG13 0.03 0.06 0.01 -0.04 0.97 1.02 3ka7A1 VAL 79 HG23 0.03 0.02 -0.04 -0.04 0.95 0.91 3ka7A1 ARG 80 H 0.03 0.12 0.18 -0.55 8.46 8.24 3ka7A1 ARG 80 HA 0.04 0.15 0.72 -0.75 4.34 4.49 3ka7A1 ARG 80 HB2 0.04 -0.00 0.13 -0.04 1.90 2.02 3ka7A1 ARG 80 HB3 0.03 -0.09 0.15 -0.04 1.80 1.85 3ka7A1 ARG 80 HG2 0.03 -0.09 -0.00 -0.04 1.67 1.57 3ka7A1 ARG 80 HG3 0.03 0.22 -0.20 -0.04 1.67 1.68 3ka7A1 ARG 80 HD2 0.03 -0.15 -0.03 -0.04 3.22 3.02 3ka7A1 ARG 80 HD3 0.04 0.35 0.04 -0.04 3.22 3.61 3ka7A1 SER 81 H 0.04 0.70 0.30 -0.55 8.46 8.96 3ka7A1 SER 81 HA 0.05 -0.04 0.35 -0.75 4.49 4.10 3ka7A1 SER 81 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.88 3ka7A1 SER 81 HB3 0.07 -0.04 -0.24 -0.04 3.93 3.67 3ka7A1 GLU 82 H 0.05 -0.07 -0.04 -0.55 8.60 8.00 3ka7A1 GLU 82 HA -0.01 0.18 0.45 -0.75 4.29 4.16 3ka7A1 GLU 82 HB2 -0.01 -0.21 0.07 -0.04 2.09 1.90 3ka7A1 GLU 82 HB3 -0.09 0.08 0.07 -0.04 1.99 2.00 3ka7A1 GLU 82 HG2 0.05 -0.03 0.06 -0.04 2.34 2.38 3ka7A1 GLU 82 HG3 0.03 0.03 0.06 -0.04 2.34 2.41 3ka7A1 THR 84 HA 0.01 -0.03 0.26 -0.75 4.39 3.87 3ka7A1 THR 84 HB -0.15 -0.06 0.18 -0.04 4.32 4.25 3ka7A1 THR 84 HG23 0.03 0.06 -0.07 -0.04 1.22 1.19 3ka7A1 THR 85 H 0.13 0.53 0.33 -0.55 8.28 8.72 3ka7A1 THR 85 HA 0.13 0.17 1.10 -0.75 4.39 5.04 3ka7A1 THR 85 HB 0.10 -0.01 0.03 -0.04 4.32 4.40 3ka7A1 THR 85 HG23 -0.05 -0.02 -0.22 -0.04 1.22 0.89 3ka7A1 VAL 86 H 0.13 0.51 0.31 -0.55 8.24 8.65 3ka7A1 VAL 86 HA 0.18 0.21 1.04 -0.75 4.13 4.80 3ka7A1 VAL 86 HB 0.27 -0.05 -0.00 -0.04 2.12 2.30 3ka7A1 VAL 86 HG13 0.53 0.01 -0.16 -0.04 0.97 1.31 3ka7A1 VAL 86 HG23 0.40 0.00 -0.30 -0.04 0.95 1.01 3ka7A1 ARG 87 H 0.09 0.73 0.31 -0.55 8.46 9.04 3ka7A1 ARG 87 HA -0.03 0.19 0.79 -0.75 4.34 4.53 3ka7A1 ARG 87 HB2 -0.28 -0.03 0.02 -0.04 1.90 1.57 3ka7A1 ARG 87 HB3 -0.27 -0.06 0.15 -0.04 1.80 1.59 3ka7A1 ARG 87 HG2 -1.51 -0.05 -0.17 -0.04 1.67 -0.10 3ka7A1 ARG 87 HG3 -0.54 0.05 -0.05 -0.04 1.67 1.09 3ka7A1 ARG 87 HD2 -0.97 -0.04 -0.04 -0.04 3.22 2.12 3ka7A1 ARG 87 HD3 -2.38 0.08 -0.03 -0.04 3.22 0.85 3ka7A1 VAL 88 H 0.05 0.76 0.43 -0.55 8.24 8.93 3ka7A1 VAL 88 HA 0.31 0.14 0.90 -0.75 4.13 4.73 3ka7A1 VAL 88 HB -0.22 0.01 0.03 -0.04 2.12 1.90 3ka7A1 VAL 88 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.60 3ka7A1 VAL 88 HG23 -0.11 0.05 -0.14 -0.04 0.95 0.71 3ka7A1 PRO 89 HA 0.17 0.24 0.58 -0.51 4.44 4.92 3ka7A1 PRO 89 HB2 -0.17 0.05 -0.09 -0.04 2.28 2.02 3ka7A1 PRO 89 HB3 -0.07 0.08 0.07 -0.04 2.02 2.05 3ka7A1 PRO 89 HG2 -0.70 0.16 -0.09 -0.04 2.03 1.36 3ka7A1 PRO 89 HG3 -0.38 0.00 -0.21 -0.04 2.03 1.40 3ka7A1 PRO 89 HD2 -0.59 0.05 0.09 -0.04 3.68 3.18 3ka7A1 PRO 89 HD3 -0.66 0.11 0.11 -0.04 3.65 3.16 3ka7A1 LEU 90 H 0.03 0.37 -0.02 -0.55 8.37 8.20 3ka7A1 LEU 90 HA -0.03 0.05 0.20 -0.75 4.35 3.81 3ka7A1 LEU 90 HB2 -0.02 0.07 -0.25 -0.04 1.64 1.40 3ka7A1 LEU 90 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.47 3ka7A1 LEU 90 HG -0.05 -0.05 -0.08 -0.04 1.64 1.41 3ka7A1 LEU 90 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 3ka7A1 LEU 90 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 3ka7A1 LYS 91 H -0.04 0.09 -0.15 -0.55 8.42 7.76 3ka7A1 LYS 91 HA -0.06 0.19 0.88 -0.75 4.32 4.57 3ka7A1 LYS 91 HB2 -0.03 0.02 -0.08 -0.04 1.87 1.73 3ka7A1 LYS 91 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.64 3ka7A1 LYS 91 HG2 -0.04 0.29 -0.22 -0.04 1.46 1.45 3ka7A1 LYS 91 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.39 3ka7A1 LYS 91 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 3ka7A1 LYS 91 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 3ka7A1 LYS 91 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3ka7A1 LYS 91 HE3 -0.02 -0.00 -0.17 -0.04 2.99 2.75 3ka7A1 LYS 92 H -0.08 0.15 0.09 -0.55 8.42 8.04 3ka7A1 LYS 92 HA -0.10 0.08 0.52 -0.75 4.32 4.06 3ka7A1 LYS 92 HB2 -0.09 0.08 0.14 -0.04 1.87 1.95 3ka7A1 LYS 92 HB3 -0.05 -0.03 0.11 -0.04 1.79 1.78 3ka7A1 LYS 92 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 3ka7A1 LYS 92 HG3 -0.07 0.06 0.05 -0.04 1.46 1.46 3ka7A1 LYS 92 HD2 0.01 -0.06 0.01 -0.04 1.69 1.60 3ka7A1 LYS 92 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 3ka7A1 LYS 92 HE2 -0.01 0.02 -0.16 -0.04 2.99 2.79 3ka7A1 LYS 92 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 3ka7A1 GLY 93 H -0.03 0.19 0.12 -0.55 8.43 8.16 3ka7A1 GLY 93 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 3ka7A1 GLY 93 HA3 -0.01 0.18 0.83 -0.51 4.01 4.50 3ka7A1 ASN 94 H -0.04 0.41 -0.27 -0.55 8.53 8.09 3ka7A1 ASN 94 HA -0.01 0.04 0.59 -0.75 4.76 4.63 3ka7A1 ASN 94 HB2 -0.07 0.10 0.15 -0.04 2.88 3.02 3ka7A1 ASN 94 HB3 -0.03 -0.00 0.11 -0.04 2.79 2.83 3ka7A1 ASN 94 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.96 3ka7A1 ASN 94 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 3ka7A1 PRO 95 HA 0.10 0.13 0.58 -0.51 4.44 4.74 3ka7A1 PRO 95 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 3ka7A1 PRO 95 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 3ka7A1 PRO 95 HG2 0.02 -0.02 0.03 -0.04 2.03 2.01 3ka7A1 PRO 95 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 3ka7A1 PRO 95 HD2 0.00 0.01 0.25 -0.04 3.68 3.90 3ka7A1 PRO 95 HD3 0.01 0.21 0.29 -0.04 3.65 4.12 3ka7A1 ASP 96 H -0.03 0.13 -0.08 -0.55 8.40 7.87 3ka7A1 ASP 96 HA -0.19 0.30 0.66 -0.75 4.63 4.64 3ka7A1 ASP 96 HB2 -0.09 -0.07 0.17 -0.04 2.71 2.68 3ka7A1 ASP 96 HB3 -0.03 0.15 -0.22 -0.04 2.70 2.55 3ka7A1 TYR 97 H -0.11 0.23 0.12 -0.55 8.29 7.98 3ka7A1 TYR 97 HA 0.08 0.27 0.48 -0.75 4.56 4.64 3ka7A1 TYR 97 HB2 0.07 0.02 -0.05 -0.04 3.06 3.06 3ka7A1 TYR 97 HB3 0.23 0.07 0.01 -0.04 2.98 3.25 3ka7A1 TYR 97 HD2 0.00 0.01 -0.34 -0.04 7.15 6.77 3ka7A1 TYR 97 HE2 0.01 -0.04 -0.33 -0.04 6.85 6.45 3ka7A1 VAL 98 H 0.08 0.01 -0.29 -0.55 8.24 7.50 3ka7A1 VAL 98 HA 0.11 0.13 0.34 -0.75 4.13 3.95 3ka7A1 VAL 98 HB 0.04 -0.05 0.04 -0.04 2.12 2.12 3ka7A1 VAL 98 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 3ka7A1 VAL 98 HG23 0.05 -0.00 0.02 -0.04 0.95 0.97 3ka7A1 LYS 99 H 0.06 0.09 -0.18 -0.55 8.42 7.83 3ka7A1 LYS 99 HA 0.03 0.15 0.67 -0.75 4.32 4.41 3ka7A1 LYS 99 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 3ka7A1 LYS 99 HB3 0.00 -0.00 0.19 -0.04 1.79 1.94 3ka7A1 LYS 99 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.33 3ka7A1 LYS 99 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3ka7A1 LYS 99 HD2 0.02 0.09 -0.08 -0.04 1.69 1.68 3ka7A1 LYS 99 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3ka7A1 LYS 99 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 3ka7A1 LYS 99 HE3 0.00 0.03 0.08 -0.04 2.99 3.06 3ka7A1 GLY 100 H 0.11 0.52 -0.60 -0.55 8.43 7.91 3ka7A1 GLY 100 HA2 -0.07 0.08 0.34 -0.51 4.01 3.86 3ka7A1 GLY 100 HA3 -0.07 0.14 0.88 -0.51 4.01 4.46 3ka7A1 PHE 101 H -0.48 0.27 0.24 -0.55 8.34 7.81 3ka7A1 PHE 101 HA -0.01 0.08 0.78 -0.75 4.62 4.72 3ka7A1 PHE 101 HB2 -0.23 0.10 0.08 -0.04 3.15 3.06 3ka7A1 PHE 101 HB3 -0.11 -0.02 -0.21 -0.04 3.06 2.68 3ka7A1 PHE 101 HD2 -0.10 0.00 -0.28 -0.04 7.28 6.86 3ka7A1 PHE 101 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 3ka7A1 PHE 101 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 3ka7A1 LYS 102 H 0.15 0.68 0.25 -0.55 8.42 8.93 3ka7A1 LYS 102 HA 0.08 0.12 0.63 -0.75 4.32 4.40 3ka7A1 LYS 102 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 3ka7A1 LYS 102 HB3 -0.02 0.02 -0.08 -0.04 1.79 1.66 3ka7A1 LYS 102 HG2 -0.02 0.10 -0.21 -0.04 1.46 1.28 3ka7A1 LYS 102 HG3 -0.03 -0.04 -0.29 -0.04 1.46 1.06 3ka7A1 LYS 102 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 3ka7A1 LYS 102 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.54 3ka7A1 LYS 102 HE2 -0.10 0.24 -0.07 -0.04 2.99 3.01 3ka7A1 LYS 102 HE3 -0.13 -0.07 -0.13 -0.04 2.99 2.62 3ka7A1 ASP 103 H 0.07 0.17 0.16 -0.55 8.40 8.25 3ka7A1 ASP 103 HA 0.06 0.38 1.09 -0.75 4.63 5.40 3ka7A1 ASP 103 HB2 0.08 -0.03 0.06 -0.04 2.71 2.78 3ka7A1 ASP 103 HB3 0.07 -0.02 -0.07 -0.04 2.70 2.64 3ka7A1 ILE 104 H 0.06 0.61 0.33 -0.55 8.25 8.71 3ka7A1 ILE 104 HA 0.02 0.15 0.88 -0.75 4.18 4.47 3ka7A1 ILE 104 HB -0.00 -0.01 0.04 -0.04 1.89 1.87 3ka7A1 ILE 104 HG12 0.04 0.07 -0.02 -0.04 1.49 1.54 3ka7A1 ILE 104 HG13 0.11 -0.06 -0.27 -0.04 1.21 0.95 3ka7A1 ILE 104 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 3ka7A1 ILE 104 HD13 0.05 -0.01 -0.25 -0.04 0.88 0.63 3ka7A1 SER 105 H 0.03 0.11 0.13 -0.55 8.46 8.19 3ka7A1 SER 105 HA 0.08 0.22 0.72 -0.75 4.49 4.77 3ka7A1 SER 105 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 3ka7A1 SER 105 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 3ka7A1 PHE 106 H 0.26 0.86 0.39 -0.55 8.34 9.29 3ka7A1 PHE 106 HA 0.21 0.03 0.29 -0.75 4.62 4.39 3ka7A1 PHE 106 HB2 0.11 0.07 0.02 -0.04 3.15 3.32 3ka7A1 PHE 106 HB3 0.09 -0.01 0.18 -0.04 3.06 3.28 3ka7A1 PHE 106 HD2 0.18 -0.00 -0.12 -0.04 7.28 7.30 3ka7A1 PHE 106 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 3ka7A1 PHE 106 HZ -0.43 -0.01 -0.05 -0.04 7.32 6.79 3ka7A1 ASN 107 H 0.24 0.13 -0.11 -0.55 8.53 8.25 3ka7A1 ASN 107 HA 0.13 0.13 0.44 -0.75 4.76 4.71 3ka7A1 ASN 107 HB2 0.10 -0.03 0.04 -0.04 2.88 2.95 3ka7A1 ASN 107 HB3 0.07 0.02 0.10 -0.04 2.79 2.94 3ka7A1 ASN 107 HD21 0.22 0.07 -0.01 -0.04 7.03 7.26 3ka7A1 ASN 107 HD22 0.20 0.01 0.03 -0.04 7.74 7.93 3ka7A1 ASP 108 H 0.04 0.34 -0.65 -0.55 8.40 7.58 3ka7A1 ASP 108 HA -0.12 0.15 0.75 -0.75 4.63 4.66 3ka7A1 ASP 108 HB2 -0.00 0.08 0.09 -0.04 2.71 2.83 3ka7A1 ASP 108 HB3 -0.05 -0.05 0.19 -0.04 2.70 2.74 3ka7A1 PHE 109 H -0.08 0.37 -0.38 -0.55 8.34 7.70 3ka7A1 PHE 109 HA 0.01 0.03 0.28 -0.75 4.62 4.19 3ka7A1 PHE 109 HB2 -0.99 -0.10 0.03 -0.04 3.15 2.04 3ka7A1 PHE 109 HB3 -0.86 0.20 0.12 -0.04 3.06 2.48 3ka7A1 PHE 109 HD2 -0.35 0.10 -0.12 -0.04 7.28 6.87 3ka7A1 PHE 109 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 3ka7A1 PHE 109 HZ -0.00 0.01 -0.05 -0.04 7.32 7.23 3ka7A1 PRO 110 HA -0.02 0.04 0.39 -0.51 4.44 4.34 3ka7A1 PRO 110 HB2 -0.26 0.05 -0.06 -0.04 2.28 1.97 3ka7A1 PRO 110 HB3 -0.25 0.01 0.06 -0.04 2.02 1.81 3ka7A1 PRO 110 HG2 -0.58 0.10 0.00 -0.04 2.03 1.51 3ka7A1 PRO 110 HG3 -1.48 0.02 -0.03 -0.04 2.03 0.50 3ka7A1 PRO 110 HD2 -0.50 0.12 -0.16 -0.04 3.68 3.09 3ka7A1 PRO 110 HD3 -1.70 0.08 -0.05 -0.04 3.65 1.94 3ka7A1 SER 111 H -0.14 0.52 -0.46 -0.55 8.46 7.84 3ka7A1 SER 111 HA -0.08 0.02 0.29 -0.75 4.49 3.96 3ka7A1 SER 111 HB2 -0.07 -0.06 0.10 -0.04 3.95 3.88 3ka7A1 SER 111 HB3 -0.08 -0.05 0.13 -0.04 3.93 3.88 3ka7A1 LEU 112 H -0.09 0.28 -0.55 -0.55 8.37 7.46 3ka7A1 LEU 112 HA -0.20 0.13 0.55 -0.75 4.35 4.07 3ka7A1 LEU 112 HB2 -1.00 0.05 -0.02 -0.04 1.64 0.64 3ka7A1 LEU 112 HB3 -0.67 -0.09 0.08 -0.04 1.64 0.92 3ka7A1 LEU 112 HG -0.40 0.05 -0.08 -0.04 1.64 1.17 3ka7A1 LEU 112 HD13 -1.22 -0.01 -0.07 -0.04 0.93 -0.41 3ka7A1 LEU 112 HD23 -0.26 0.01 -0.15 -0.04 0.89 0.45 3ka7A1 LEU 113 H -0.01 0.53 -0.26 -0.55 8.37 8.08 3ka7A1 LEU 113 HA 0.07 -0.02 0.66 -0.75 4.35 4.30 3ka7A1 LEU 113 HB2 0.03 0.25 0.04 -0.04 1.64 1.92 3ka7A1 LEU 113 HB3 0.06 -0.18 0.05 -0.04 1.64 1.53 3ka7A1 LEU 113 HG 0.33 0.03 -0.05 -0.04 1.64 1.91 3ka7A1 LEU 113 HD13 0.10 0.00 -0.13 -0.04 0.93 0.86 3ka7A1 LEU 113 HD23 0.26 -0.04 -0.04 -0.04 0.89 1.03 3ka7A1 SER 114 H 0.04 0.01 0.15 -0.55 8.46 8.11 3ka7A1 SER 114 HA 0.04 0.16 0.54 -0.75 4.49 4.47 3ka7A1 SER 114 HB2 0.05 -0.01 0.17 -0.04 3.95 4.11 3ka7A1 SER 114 HB3 0.03 0.08 0.18 -0.04 3.93 4.18 3ka7A1 TYR 115 H 0.15 0.14 0.17 -0.55 8.29 8.20 3ka7A1 TYR 115 HA -0.01 0.17 0.40 -0.75 4.56 4.35 3ka7A1 TYR 115 HB2 -0.01 0.04 0.16 -0.04 3.06 3.20 3ka7A1 TYR 115 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.97 3ka7A1 TYR 115 HD2 -0.01 0.00 -0.09 -0.04 7.15 7.01 3ka7A1 TYR 115 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 3ka7A1 LYS 116 H 0.13 0.01 -0.09 -0.55 8.42 7.91 3ka7A1 LYS 116 HA 0.04 0.10 0.40 -0.75 4.32 4.11 3ka7A1 LYS 116 HB2 0.07 -0.02 0.12 -0.04 1.87 1.99 3ka7A1 LYS 116 HB3 0.04 -0.12 0.08 -0.04 1.79 1.75 3ka7A1 LYS 116 HG2 0.01 0.08 -0.16 -0.04 1.46 1.35 3ka7A1 LYS 116 HG3 0.03 0.03 0.05 -0.04 1.46 1.52 3ka7A1 LYS 116 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 3ka7A1 LYS 116 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 3ka7A1 LYS 116 HE2 0.02 -0.08 0.01 -0.04 2.99 2.90 3ka7A1 LYS 116 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 3ka7A1 ASP 117 H 0.01 -0.07 -0.30 -0.55 8.40 7.49 3ka7A1 ASP 117 HA -0.01 0.11 0.39 -0.75 4.63 4.37 3ka7A1 ASP 117 HB2 0.03 -0.05 0.10 -0.04 2.71 2.75 3ka7A1 ASP 117 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 3ka7A1 ARG 118 H -0.07 0.59 -0.25 -0.55 8.46 8.18 3ka7A1 ARG 118 HA -0.08 -0.02 0.31 -0.75 4.34 3.79 3ka7A1 ARG 118 HB2 -0.09 0.14 -0.02 -0.04 1.90 1.89 3ka7A1 ARG 118 HB3 -0.24 0.10 0.12 -0.04 1.80 1.74 3ka7A1 ARG 118 HG2 -0.20 -0.03 0.03 -0.04 1.67 1.43 3ka7A1 ARG 118 HG3 -0.15 -0.09 0.01 -0.04 1.67 1.40 3ka7A1 ARG 118 HD2 -0.10 -0.07 -0.11 -0.04 3.22 2.90 3ka7A1 ARG 118 HD3 -0.09 0.17 -0.23 -0.04 3.22 3.03 3ka7A1 LYS 120 HA -0.01 -0.10 0.36 -0.75 4.32 3.81 3ka7A1 LYS 120 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 3ka7A1 LYS 120 HB3 -0.02 0.06 0.10 -0.04 1.79 1.89 3ka7A1 LYS 120 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 3ka7A1 LYS 120 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 3ka7A1 LYS 120 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.61 3ka7A1 LYS 120 HD3 -0.05 0.09 0.04 -0.04 1.68 1.72 3ka7A1 LYS 120 HE2 -0.09 -0.05 0.04 -0.04 2.99 2.86 3ka7A1 LYS 120 HE3 -0.03 -0.08 0.04 -0.04 2.99 2.88 3ka7A1 ILE 121 H -0.02 0.66 -0.68 -0.55 8.25 7.66 3ka7A1 ILE 121 HA 0.09 -0.03 0.40 -0.75 4.18 3.89 3ka7A1 ILE 121 HB -0.04 0.14 0.16 -0.04 1.89 2.10 3ka7A1 ILE 121 HG12 0.04 0.24 0.02 -0.04 1.49 1.75 3ka7A1 ILE 121 HG13 0.11 -0.08 -0.04 -0.04 1.21 1.16 3ka7A1 ILE 121 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 3ka7A1 ILE 121 HD13 0.14 -0.03 -0.06 -0.04 0.88 0.90 3ka7A1 ALA 122 H -0.05 0.69 0.30 -0.55 8.40 8.80 3ka7A1 ALA 122 HA -0.01 0.04 0.46 -0.75 4.34 4.07 3ka7A1 ALA 122 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 3ka7A1 LEU 123 H -0.00 0.22 -0.27 -0.55 8.37 7.77 3ka7A1 LEU 123 HA 0.02 0.06 0.57 -0.75 4.35 4.24 3ka7A1 LEU 123 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 3ka7A1 LEU 123 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 3ka7A1 LEU 123 HG -0.00 -0.03 -0.05 -0.04 1.64 1.52 3ka7A1 LEU 123 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3ka7A1 LEU 123 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 3ka7A1 LEU 124 H 0.07 0.65 0.02 -0.55 8.37 8.57 3ka7A1 LEU 124 HA 0.11 -0.04 0.51 -0.75 4.35 4.18 3ka7A1 LEU 124 HB2 0.20 0.11 0.15 -0.04 1.64 2.06 3ka7A1 LEU 124 HB3 0.34 -0.04 0.01 -0.04 1.64 1.90 3ka7A1 LEU 124 HG 0.09 0.10 0.05 -0.04 1.64 1.85 3ka7A1 LEU 124 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.89 3ka7A1 LEU 124 HD23 0.21 -0.02 -0.00 -0.04 0.89 1.04 3ka7A1 ILE 125 H 0.11 0.60 -0.25 -0.55 8.25 8.16 3ka7A1 ILE 125 HA 0.19 0.01 0.41 -0.75 4.18 4.04 3ka7A1 ILE 125 HB 0.07 0.20 0.18 -0.04 1.89 2.31 3ka7A1 ILE 125 HG12 0.16 0.13 0.04 -0.04 1.49 1.78 3ka7A1 ILE 125 HG13 0.08 -0.06 -0.01 -0.04 1.21 1.18 3ka7A1 ILE 125 HG23 0.13 -0.02 -0.07 -0.04 0.93 0.93 3ka7A1 ILE 125 HD13 0.25 -0.02 0.00 -0.04 0.88 1.07 3ka7A1 VAL 126 H 0.05 0.27 -0.42 -0.55 8.24 7.59 3ka7A1 VAL 126 HA -0.01 0.10 0.67 -0.75 4.13 4.14 3ka7A1 VAL 126 HB 0.01 0.11 0.22 -0.04 2.12 2.42 3ka7A1 VAL 126 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 3ka7A1 VAL 126 HG23 0.00 0.03 0.03 -0.04 0.95 0.98 3ka7A1 SER 127 H 0.03 0.61 0.18 -0.55 8.46 8.73 3ka7A1 SER 127 HA -0.01 0.00 0.28 -0.75 4.49 4.01 3ka7A1 SER 127 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 3ka7A1 SER 127 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 3ka7A1 THR 128 H 0.01 0.61 -0.16 -0.55 8.28 8.20 3ka7A1 THR 128 HA -0.19 0.28 0.26 -0.75 4.39 3.99 3ka7A1 THR 128 HB -0.81 -0.07 0.04 -0.04 4.32 3.43 3ka7A1 THR 128 HG23 -0.14 -0.02 0.04 -0.04 1.22 1.06 3ka7A1 ARG 129 H -0.02 0.33 -0.50 -0.55 8.46 7.72 3ka7A1 ARG 129 HA 0.03 0.06 0.25 -0.75 4.34 3.92 3ka7A1 ARG 129 HB2 -0.05 -0.03 0.11 -0.04 1.90 1.89 3ka7A1 ARG 129 HB3 -0.06 -0.03 -0.00 -0.04 1.80 1.66 3ka7A1 ARG 129 HG2 -0.01 0.16 0.08 -0.04 1.67 1.86 3ka7A1 ARG 129 HG3 -0.13 -0.07 0.10 -0.04 1.67 1.54 3ka7A1 ARG 129 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.21 3ka7A1 ARG 129 HD3 -0.17 0.04 0.05 -0.04 3.22 3.09 3ka7A1 LYS 130 H -0.05 0.15 -0.13 -0.55 8.42 7.84 3ka7A1 LYS 130 HA -0.04 0.21 0.85 -0.75 4.32 4.59 3ka7A1 LYS 130 HB2 -0.03 0.01 0.02 -0.04 1.87 1.82 3ka7A1 LYS 130 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 3ka7A1 LYS 130 HG2 -0.03 0.05 -0.07 -0.04 1.46 1.37 3ka7A1 LYS 130 HG3 -0.04 -0.02 -0.14 -0.04 1.46 1.21 3ka7A1 LYS 130 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3ka7A1 LYS 130 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3ka7A1 LYS 130 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 3ka7A1 LYS 130 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3ka7A1 ASN 131 H -0.07 0.34 -0.16 -0.55 8.53 8.09 3ka7A1 ASN 131 HA -0.06 0.10 0.81 -0.75 4.76 4.85 3ka7A1 ASN 131 HB2 -0.05 0.11 0.17 -0.04 2.88 3.07 3ka7A1 ASN 131 HB3 -0.04 -0.07 0.05 -0.04 2.79 2.68 3ka7A1 ASN 131 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 3ka7A1 ASN 131 HD22 -0.03 0.44 0.17 -0.04 7.74 8.28 3ka7A1 ARG 132 H -0.10 0.15 -0.19 -0.55 8.46 7.76 3ka7A1 ARG 132 HA -0.39 0.22 0.32 -0.75 4.34 3.74 3ka7A1 ARG 132 HB2 -0.10 -0.11 0.05 -0.04 1.90 1.69 3ka7A1 ARG 132 HB3 -0.16 0.01 -0.04 -0.04 1.80 1.57 3ka7A1 ARG 132 HG2 -0.09 -0.02 -0.26 -0.04 1.67 1.26 3ka7A1 ARG 132 HG3 -0.05 -0.07 -0.04 -0.04 1.67 1.46 3ka7A1 ARG 132 HD2 0.01 -0.17 -0.08 -0.04 3.22 2.94 3ka7A1 ARG 132 HD3 -0.14 0.19 -0.01 -0.04 3.22 3.21 3ka7A1 PRO 133 HA -0.20 0.04 0.47 -0.51 4.44 4.24 3ka7A1 PRO 133 HB2 -0.88 -0.09 -0.11 -0.04 2.28 1.15 3ka7A1 PRO 133 HB3 -0.98 -0.00 0.02 -0.04 2.02 1.01 3ka7A1 PRO 133 HG2 -2.08 -0.00 0.03 -0.04 2.03 -0.06 3ka7A1 PRO 133 HG3 -0.58 0.06 0.06 -0.04 2.03 1.54 3ka7A1 PRO 133 HD2 -1.48 0.07 0.19 -0.04 3.68 2.42 3ka7A1 PRO 133 HD3 -0.68 0.35 0.29 -0.04 3.65 3.57 3ka7A1 SER 134 H -0.06 0.30 0.20 -0.55 8.46 8.35 3ka7A1 SER 134 HA -0.05 -0.09 0.65 -0.75 4.49 4.24 3ka7A1 SER 134 HB2 -0.06 0.24 -0.33 -0.04 3.95 3.76 3ka7A1 SER 134 HB3 -0.03 0.01 -0.05 -0.04 3.93 3.82 3ka7A1 GLY 135 H 0.00 0.07 0.18 -0.55 8.43 8.13 3ka7A1 GLY 135 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 3ka7A1 GLY 135 HA3 0.02 0.18 0.38 -0.51 4.01 4.08 3ka7A1 SER 136 H 0.04 0.08 0.02 -0.55 8.46 8.06 3ka7A1 SER 136 HA 0.05 0.18 0.54 -0.75 4.49 4.50 3ka7A1 SER 136 HB2 0.09 -0.09 0.12 -0.04 3.95 4.03 3ka7A1 SER 136 HB3 0.09 0.15 -0.14 -0.04 3.93 3.98 3ka7A1 SER 137 H 0.05 0.15 0.13 -0.55 8.46 8.25 3ka7A1 SER 137 HA 0.04 0.22 0.58 -0.75 4.49 4.57 3ka7A1 SER 137 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 3ka7A1 SER 137 HB3 0.02 0.17 0.04 -0.04 3.93 4.12 3ka7A1 LEU 138 H 0.04 0.66 0.29 -0.55 8.37 8.81 3ka7A1 LEU 138 HA 0.16 0.04 0.44 -0.75 4.35 4.24 3ka7A1 LEU 138 HB2 0.01 0.06 0.08 -0.04 1.64 1.74 3ka7A1 LEU 138 HB3 0.01 0.10 0.23 -0.04 1.64 1.94 3ka7A1 LEU 138 HG 0.06 -0.05 -0.26 -0.04 1.64 1.34 3ka7A1 LEU 138 HD13 0.05 0.00 0.02 -0.04 0.93 0.97 3ka7A1 LEU 138 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 3ka7A1 GLN 139 H 0.04 0.44 -0.15 -0.55 8.47 8.25 3ka7A1 GLN 139 HA 0.03 0.08 0.28 -0.75 4.36 4.00 3ka7A1 GLN 139 HB2 -0.01 -0.11 -0.25 -0.04 2.15 1.74 3ka7A1 GLN 139 HB3 0.01 -0.03 -0.07 -0.04 2.02 1.89 3ka7A1 GLN 139 HG2 0.00 0.05 -0.29 -0.04 2.40 2.12 3ka7A1 GLN 139 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 3ka7A1 GLN 139 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 3ka7A1 GLN 139 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.60 3ka7A1 ALA 140 H 0.07 0.04 -0.34 -0.55 8.40 7.63 3ka7A1 ALA 140 HA 0.03 0.07 0.33 -0.75 4.34 4.02 3ka7A1 ALA 140 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 3ka7A1 TRP 141 H 0.28 0.48 -0.24 -0.55 7.97 7.94 3ka7A1 TRP 141 HA 0.02 0.05 0.41 -0.75 4.62 4.35 3ka7A1 TRP 141 HB2 0.05 -0.06 -0.03 -0.04 3.23 3.16 3ka7A1 TRP 141 HB3 0.08 0.06 0.09 -0.04 3.23 3.41 3ka7A1 TRP 141 HD1 0.01 -0.02 -0.04 -0.04 7.22 7.14 3ka7A1 TRP 141 HE1 -0.03 0.04 -0.04 -0.04 10.20 10.13 3ka7A1 TRP 141 HE3 0.12 0.01 -0.12 -0.04 7.59 7.56 3ka7A1 TRP 141 HZ2 -0.00 0.03 -0.04 -0.04 7.44 7.38 3ka7A1 TRP 141 HZ3 0.18 -0.01 -0.08 -0.04 7.13 7.18 3ka7A1 TRP 141 HH2 0.23 0.02 -0.07 -0.04 7.19 7.33 3ka7A1 ILE 142 H 0.25 0.63 -0.07 -0.55 8.25 8.51 3ka7A1 ILE 142 HA -0.38 0.02 0.33 -0.75 4.18 3.40 3ka7A1 ILE 142 HB 0.02 0.05 0.11 -0.04 1.89 2.03 3ka7A1 ILE 142 HG12 0.21 -0.01 -0.01 -0.04 1.49 1.64 3ka7A1 ILE 142 HG13 0.36 0.12 0.05 -0.04 1.21 1.70 3ka7A1 ILE 142 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.63 3ka7A1 ILE 142 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3ka7A1 LYS 143 H -0.05 0.51 -0.24 -0.55 8.42 8.09 3ka7A1 LYS 143 HA -0.07 0.14 0.30 -0.75 4.32 3.93 3ka7A1 LYS 143 HB2 -0.03 0.11 0.11 -0.04 1.87 2.02 3ka7A1 LYS 143 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.65 3ka7A1 LYS 143 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 3ka7A1 LYS 143 HG3 -0.02 0.12 0.05 -0.04 1.46 1.57 3ka7A1 LYS 143 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 3ka7A1 LYS 143 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3ka7A1 LYS 143 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 3ka7A1 LYS 143 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.82 3ka7A1 SER 144 H -0.19 0.36 -0.41 -0.55 8.46 7.68 3ka7A1 SER 144 HA -0.11 -0.00 0.46 -0.75 4.49 4.09 3ka7A1 SER 144 HB2 -0.10 -0.09 0.09 -0.04 3.95 3.81 3ka7A1 SER 144 HB3 -0.09 0.00 0.09 -0.04 3.93 3.90 3ka7A1 GLN 145 H -0.37 0.48 -0.37 -0.55 8.47 7.66 3ka7A1 GLN 145 HA -0.25 0.11 0.76 -0.75 4.36 4.23 3ka7A1 GLN 145 HB2 -0.59 0.08 0.15 -0.04 2.15 1.74 3ka7A1 GLN 145 HB3 -0.35 -0.08 -0.03 -0.04 2.02 1.52 3ka7A1 GLN 145 HG2 -1.45 0.20 -0.07 -0.04 2.40 1.04 3ka7A1 GLN 145 HG3 -1.53 -0.07 -0.07 -0.04 2.39 0.68 3ka7A1 GLN 145 HE21 -0.13 -0.03 -0.10 -0.04 6.97 6.67 3ka7A1 GLN 145 HE22 -0.46 -0.02 -0.23 -0.04 7.69 6.94 3ka7A1 VAL 146 H -0.18 0.67 0.17 -0.55 8.24 8.35 3ka7A1 VAL 146 HA -0.05 0.08 0.81 -0.75 4.13 4.21 3ka7A1 VAL 146 HB -0.05 0.03 0.03 -0.04 2.12 2.09 3ka7A1 VAL 146 HG13 0.03 -0.06 -0.04 -0.04 0.97 0.86 3ka7A1 VAL 146 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.67 3ka7A1 SER 147 H -0.01 0.09 0.13 -0.55 8.46 8.12 3ka7A1 SER 147 HA -0.01 0.24 0.57 -0.75 4.49 4.53 3ka7A1 SER 147 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 3ka7A1 SER 147 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 3ka7A1 ASP 148 H 0.04 0.02 -0.06 -0.55 8.40 7.85 3ka7A1 ASP 148 HA 0.08 0.03 0.42 -0.75 4.63 4.41 3ka7A1 ASP 148 HB2 0.09 0.00 0.15 -0.04 2.71 2.91 3ka7A1 ASP 148 HB3 0.14 0.01 0.09 -0.04 2.70 2.90 3ka7A1 GLU 149 H 0.10 0.17 0.24 -0.55 8.60 8.56 3ka7A1 GLU 149 HA 0.06 0.11 0.40 -0.75 4.29 4.10 3ka7A1 GLU 149 HB2 0.07 0.08 0.17 -0.04 2.09 2.37 3ka7A1 GLU 149 HB3 0.14 0.01 0.10 -0.04 1.99 2.19 3ka7A1 GLU 149 HG2 0.08 -0.06 -0.03 -0.04 2.34 2.29 3ka7A1 GLU 149 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 3ka7A1 TRP 150 H 0.33 0.06 -0.36 -0.55 7.97 7.45 3ka7A1 TRP 150 HA 0.18 0.09 0.38 -0.75 4.62 4.52 3ka7A1 TRP 150 HB2 0.12 0.06 0.03 -0.04 3.23 3.40 3ka7A1 TRP 150 HB3 0.07 -0.06 -0.02 -0.04 3.23 3.18 3ka7A1 TRP 150 HD1 0.04 -0.06 -0.19 -0.04 7.22 6.98 3ka7A1 TRP 150 HE1 -0.02 0.51 -0.00 -0.04 10.20 10.65 3ka7A1 TRP 150 HE3 0.36 -0.03 0.03 -0.04 7.59 7.91 3ka7A1 TRP 150 HZ2 -0.34 0.02 -0.01 -0.04 7.44 7.07 3ka7A1 TRP 150 HZ3 0.40 0.05 -0.09 -0.04 7.13 7.45 3ka7A1 TRP 150 HH2 0.08 0.04 -0.11 -0.04 7.19 7.16 3ka7A1 LEU 151 H 0.04 0.35 -0.26 -0.55 8.37 7.95 3ka7A1 LEU 151 HA -0.58 0.08 0.32 -0.75 4.35 3.42 3ka7A1 LEU 151 HB2 -0.04 0.13 -0.01 -0.04 1.64 1.67 3ka7A1 LEU 151 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.50 3ka7A1 LEU 151 HG 0.07 -0.06 -0.04 -0.04 1.64 1.57 3ka7A1 LEU 151 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 3ka7A1 LEU 151 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.63 3ka7A1 ILE 152 H -0.05 0.27 -0.28 -0.55 8.25 7.64 3ka7A1 ILE 152 HA -0.09 0.01 0.54 -0.75 4.18 3.89 3ka7A1 ILE 152 HB -0.03 0.13 0.14 -0.04 1.89 2.09 3ka7A1 ILE 152 HG12 -0.02 0.07 -0.03 -0.04 1.49 1.47 3ka7A1 ILE 152 HG13 -0.02 0.02 0.00 -0.04 1.21 1.17 3ka7A1 ILE 152 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3ka7A1 ILE 152 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.75 3ka7A1 LYS 153 H -0.07 0.53 0.01 -0.55 8.42 8.34 3ka7A1 LYS 153 HA -0.16 0.05 0.50 -0.75 4.32 3.95 3ka7A1 LYS 153 HB2 -0.04 0.05 0.10 -0.04 1.87 1.94 3ka7A1 LYS 153 HB3 -0.51 0.12 0.01 -0.04 1.79 1.37 3ka7A1 LYS 153 HG2 0.00 0.15 0.04 -0.04 1.46 1.60 3ka7A1 LYS 153 HG3 -0.19 -0.01 -0.04 -0.04 1.46 1.18 3ka7A1 LYS 153 HD2 -0.15 -0.06 0.03 -0.04 1.69 1.47 3ka7A1 LYS 153 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.52 3ka7A1 LYS 153 HE2 -0.36 -0.01 0.02 -0.04 2.99 2.59 3ka7A1 LYS 153 HE3 -0.49 0.27 0.10 -0.04 2.99 2.82 3ka7A1 PHE 154 H -0.36 0.62 -0.14 -0.55 8.34 7.91 3ka7A1 PHE 154 HA -0.33 0.04 0.42 -0.75 4.62 4.00 3ka7A1 PHE 154 HB2 -2.12 0.04 0.06 -0.04 3.15 1.09 3ka7A1 PHE 154 HB3 -1.00 0.04 0.14 -0.04 3.06 2.20 3ka7A1 PHE 154 HD2 -0.48 0.00 -0.03 -0.04 7.28 6.73 3ka7A1 PHE 154 HE2 -0.82 0.01 -0.05 -0.04 7.38 6.48 3ka7A1 PHE 154 HZ -1.50 0.05 -0.02 -0.04 7.32 5.80 3ka7A1 ALA 155 H -0.26 0.65 -0.10 -0.55 8.40 8.14 3ka7A1 ALA 155 HA -0.38 0.02 0.41 -0.75 4.34 3.63 3ka7A1 ALA 155 HB3 -0.14 -0.00 0.12 -0.04 1.41 1.35 3ka7A1 ASP 156 H -0.15 0.72 -0.13 -0.55 8.40 8.29 3ka7A1 ASP 156 HA -0.12 -0.18 0.52 -0.75 4.63 4.09 3ka7A1 ASP 156 HB2 -0.11 0.23 0.23 -0.04 2.71 3.01 3ka7A1 ASP 156 HB3 -0.10 0.03 0.04 -0.04 2.70 2.63 3ka7A1 SER 157 H -0.13 0.52 -0.18 -0.55 8.46 8.14 3ka7A1 SER 157 HA -0.00 0.03 0.61 -0.75 4.49 4.38 3ka7A1 SER 157 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 3ka7A1 SER 157 HB3 -0.04 0.10 0.23 -0.04 3.93 4.18 3ka7A1 PHE 158 H -0.16 0.65 0.03 -0.55 8.34 8.31 3ka7A1 PHE 158 HA -0.06 0.02 0.45 -0.75 4.62 4.28 3ka7A1 PHE 158 HB2 -0.46 0.02 0.09 -0.04 3.15 2.77 3ka7A1 PHE 158 HB3 -0.42 0.05 0.17 -0.04 3.06 2.82 3ka7A1 PHE 158 HD2 -0.11 0.00 -0.06 -0.04 7.28 7.07 3ka7A1 PHE 158 HE2 -0.11 0.01 -0.06 -0.04 7.38 7.17 3ka7A1 PHE 158 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 3ka7A1 CYS 159 H -0.06 0.72 -0.07 -0.55 8.50 8.54 3ka7A1 CYS 159 HA -0.36 -0.02 0.37 -0.75 4.58 3.82 3ka7A1 CYS 159 HB2 -0.13 0.03 0.07 -0.04 2.97 2.90 3ka7A1 CYS 159 HB3 -0.15 -0.01 -0.28 -0.04 2.97 2.49 3ka7A1 GLY 160 H -0.11 0.58 -0.14 -0.55 8.43 8.22 3ka7A1 GLY 160 HA2 -0.06 -0.08 0.55 -0.51 4.01 3.91 3ka7A1 GLY 160 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 3ka7A1 TRP 161 H 0.11 0.69 -0.03 -0.55 7.97 8.20 3ka7A1 TRP 161 HA -0.10 0.01 0.41 -0.75 4.62 4.18 3ka7A1 TRP 161 HB2 -0.10 -0.02 -0.08 -0.04 3.23 3.00 3ka7A1 TRP 161 HB3 -0.20 0.11 0.14 -0.04 3.23 3.25 3ka7A1 TRP 161 HD1 -0.25 0.02 -0.17 -0.04 7.22 6.78 3ka7A1 TRP 161 HE1 -0.17 0.00 -0.11 -0.04 10.20 9.88 3ka7A1 TRP 161 HE3 -0.10 -0.02 -0.07 -0.04 7.59 7.35 3ka7A1 TRP 161 HZ2 -0.15 0.03 -0.12 -0.04 7.44 7.16 3ka7A1 TRP 161 HZ3 -0.13 0.07 -0.19 -0.04 7.13 6.83 3ka7A1 TRP 161 HH2 -0.08 -0.03 -0.12 -0.04 7.19 6.91 3ka7A1 ALA 162 H -0.28 0.68 -0.01 -0.55 8.40 8.25 3ka7A1 ALA 162 HA -0.44 0.03 0.29 -0.75 4.34 3.46 3ka7A1 ALA 162 HB3 -0.61 -0.01 0.06 -0.04 1.41 0.81 3ka7A1 LEU 163 H -0.30 0.37 -0.16 -0.55 8.37 7.73 3ka7A1 LEU 163 HA -0.21 0.10 0.84 -0.75 4.35 4.33 3ka7A1 LEU 163 HB2 -0.17 0.13 0.01 -0.04 1.64 1.57 3ka7A1 LEU 163 HB3 -0.13 -0.09 0.07 -0.04 1.64 1.45 3ka7A1 LEU 163 HG -0.32 -0.00 -0.12 -0.04 1.64 1.15 3ka7A1 LEU 163 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.69 3ka7A1 LEU 163 HD23 -0.14 0.03 -0.18 -0.04 0.89 0.56 3ka7A1 SER 164 H -0.17 0.27 -0.13 -0.55 8.46 7.89 3ka7A1 SER 164 HA 0.14 0.14 0.46 -0.75 4.49 4.47 3ka7A1 SER 164 HB2 -0.06 -0.03 -0.21 -0.04 3.95 3.60 3ka7A1 SER 164 HB3 0.05 -0.07 0.27 -0.04 3.93 4.14 3ka7A1 LEU 165 H -0.14 0.46 -0.12 -0.55 8.37 8.03 3ka7A1 LEU 165 HA -0.15 0.13 0.70 -0.75 4.35 4.27 3ka7A1 LEU 165 HB2 -0.13 -0.05 -0.21 -0.04 1.64 1.21 3ka7A1 LEU 165 HB3 -0.12 -0.01 -0.07 -0.04 1.64 1.40 3ka7A1 LEU 165 HG -0.04 0.20 -0.51 -0.04 1.64 1.24 3ka7A1 LEU 165 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 3ka7A1 LEU 165 HD23 0.03 0.01 0.10 -0.04 0.89 0.99 3ka7A1 LYS 166 H -0.41 0.14 0.09 -0.55 8.42 7.68 3ka7A1 LYS 166 HA -0.35 0.26 0.83 -0.75 4.32 4.30 3ka7A1 LYS 166 HB2 -0.18 -0.01 0.06 -0.04 1.87 1.70 3ka7A1 LYS 166 HB3 -0.16 -0.10 0.09 -0.04 1.79 1.58 3ka7A1 LYS 166 HG2 -1.12 0.01 -0.09 -0.04 1.46 0.22 3ka7A1 LYS 166 HG3 -0.12 0.02 0.00 -0.04 1.46 1.32 3ka7A1 LYS 166 HD2 -0.28 0.03 0.08 -0.04 1.69 1.48 3ka7A1 LYS 166 HD3 -0.17 0.09 -0.03 -0.04 1.68 1.52 3ka7A1 LYS 166 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 3ka7A1 LYS 166 HE3 -0.09 -0.09 0.05 -0.04 2.99 2.82 3ka7A1 SER 167 H -0.13 0.24 0.13 -0.55 8.46 8.15 3ka7A1 SER 167 HA -0.07 0.17 0.30 -0.75 4.49 4.13 3ka7A1 SER 167 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.85 3ka7A1 SER 167 HB3 -0.08 0.14 -0.15 -0.04 3.93 3.79 3ka7A1 ASP 168 H -0.07 0.13 -0.34 -0.55 8.40 7.57 3ka7A1 ASP 168 HA -0.00 -0.03 0.75 -0.75 4.63 4.59 3ka7A1 ASP 168 HB2 -0.00 0.04 0.15 -0.04 2.71 2.86 3ka7A1 ASP 168 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 3ka7A1 GLU 169 H -0.06 0.46 -0.46 -0.55 8.60 8.00 3ka7A1 GLU 169 HA -0.01 0.21 0.86 -0.75 4.29 4.59 3ka7A1 GLU 169 HB2 -0.07 0.08 0.04 -0.04 2.09 2.10 3ka7A1 GLU 169 HB3 -0.01 0.07 0.17 -0.04 1.99 2.18 3ka7A1 GLU 169 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 3ka7A1 GLU 169 HG3 -0.07 -0.18 -0.09 -0.04 2.34 1.95 3ka7A1 VAL 170 H -0.02 0.09 -0.11 -0.55 8.24 7.65 3ka7A1 VAL 170 HA -0.02 0.38 0.90 -0.75 4.13 4.64 3ka7A1 VAL 170 HB -0.05 0.05 -0.13 -0.04 2.12 1.95 3ka7A1 VAL 170 HG13 -0.03 -0.04 -0.03 -0.04 0.97 0.83 3ka7A1 VAL 170 HG23 -0.03 0.06 -0.11 -0.04 0.95 0.83 3ka7A1 PRO 171 HA 0.01 0.13 0.44 -0.51 4.44 4.51 3ka7A1 PRO 171 HB2 0.00 -0.17 0.07 -0.04 2.28 2.14 3ka7A1 PRO 171 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 3ka7A1 PRO 171 HG2 -0.00 0.19 0.13 -0.04 2.03 2.31 3ka7A1 PRO 171 HG3 -0.00 0.10 0.03 -0.04 2.03 2.12 3ka7A1 PRO 171 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 3ka7A1 PRO 171 HD3 -0.01 0.32 0.17 -0.04 3.65 4.09 3ka7A1 VAL 172 H 0.03 0.69 0.30 -0.55 8.24 8.71 3ka7A1 VAL 172 HA 0.00 0.03 0.31 -0.75 4.13 3.72 3ka7A1 VAL 172 HB 0.09 0.05 -0.30 -0.04 2.12 1.92 3ka7A1 VAL 172 HG13 -0.05 0.06 -0.27 -0.04 0.97 0.67 3ka7A1 VAL 172 HG23 -0.19 0.02 -0.09 -0.04 0.95 0.65 3ka7A1 GLU 173 H -0.00 -0.01 -0.14 -0.55 8.60 7.90 3ka7A1 GLU 173 HA 0.03 0.24 0.41 -0.75 4.29 4.22 3ka7A1 GLU 173 HB2 -0.01 0.08 0.05 -0.04 2.09 2.18 3ka7A1 GLU 173 HB3 -0.03 0.05 0.20 -0.04 1.99 2.17 3ka7A1 GLU 173 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.19 3ka7A1 GLU 173 HG3 -0.00 0.09 -0.03 -0.04 2.34 2.35 3ka7A1 GLU 174 H 0.00 0.17 -0.36 -0.55 8.60 7.87 3ka7A1 GLU 174 HA 0.01 0.07 0.50 -0.75 4.29 4.11 3ka7A1 GLU 174 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 3ka7A1 GLU 174 HB3 -0.01 0.17 0.07 -0.04 1.99 2.18 3ka7A1 GLU 174 HG2 -0.02 0.02 -0.11 -0.04 2.34 2.19 3ka7A1 GLU 174 HG3 -0.01 0.01 -0.20 -0.04 2.34 2.10 3ka7A1 VAL 175 H -0.03 0.33 -0.19 -0.55 8.24 7.80 3ka7A1 VAL 175 HA -0.04 0.02 0.36 -0.75 4.13 3.72 3ka7A1 VAL 175 HB -0.23 0.13 0.12 -0.04 2.12 2.11 3ka7A1 VAL 175 HG13 -0.31 -0.00 -0.09 -0.04 0.97 0.52 3ka7A1 VAL 175 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 3ka7A1 PHE 176 H 0.04 0.45 -0.14 -0.55 8.34 8.13 3ka7A1 PHE 176 HA -0.08 0.05 0.58 -0.75 4.62 4.42 3ka7A1 PHE 176 HB2 -0.16 0.05 0.10 -0.04 3.15 3.10 3ka7A1 PHE 176 HB3 -0.10 0.10 0.02 -0.04 3.06 3.03 3ka7A1 PHE 176 HD2 -0.24 0.10 -0.05 -0.04 7.28 7.05 3ka7A1 PHE 176 HE2 -0.71 -0.04 -0.07 -0.04 7.38 6.52 3ka7A1 PHE 176 HZ -0.65 -0.03 -0.06 -0.04 7.32 6.53 3ka7A1 GLU 177 H 0.05 0.40 -0.22 -0.55 8.60 8.29 3ka7A1 GLU 177 HA 0.06 0.08 0.59 -0.75 4.29 4.26 3ka7A1 GLU 177 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 3ka7A1 GLU 177 HB3 0.03 0.02 0.16 -0.04 1.99 2.15 3ka7A1 GLU 177 HG2 0.03 -0.05 -0.16 -0.04 2.34 2.12 3ka7A1 GLU 177 HG3 0.05 0.03 -0.14 -0.04 2.34 2.24 3ka7A1 ILE 178 H 0.01 0.47 -0.08 -0.55 8.25 8.10 3ka7A1 ILE 178 HA 0.05 0.18 0.53 -0.75 4.18 4.18 3ka7A1 ILE 178 HB 0.02 0.09 0.18 -0.04 1.89 2.14 3ka7A1 ILE 178 HG12 0.03 0.04 -0.11 -0.04 1.49 1.40 3ka7A1 ILE 178 HG13 0.02 0.08 0.03 -0.04 1.21 1.29 3ka7A1 ILE 178 HG23 0.14 -0.03 -0.14 -0.04 0.93 0.86 3ka7A1 ILE 178 HD13 0.02 -0.05 -0.15 -0.04 0.88 0.65 3ka7A1 ILE 179 H -0.06 0.48 -0.17 -0.55 8.25 7.94 3ka7A1 ILE 179 HA -0.10 -0.00 0.41 -0.75 4.18 3.73 3ka7A1 ILE 179 HB -0.05 0.10 0.17 -0.04 1.89 2.07 3ka7A1 ILE 179 HG12 -0.23 -0.05 0.00 -0.04 1.49 1.17 3ka7A1 ILE 179 HG13 -0.28 0.13 0.05 -0.04 1.21 1.07 3ka7A1 ILE 179 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 3ka7A1 ILE 179 HD13 -0.56 -0.04 -0.08 -0.04 0.88 0.16 3ka7A1 GLU 180 H 0.07 0.41 -0.23 -0.55 8.60 8.31 3ka7A1 GLU 180 HA 0.27 0.00 0.44 -0.75 4.29 4.25 3ka7A1 GLU 180 HB2 0.09 0.09 0.18 -0.04 2.09 2.41 3ka7A1 GLU 180 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 3ka7A1 GLU 180 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 3ka7A1 GLU 180 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 3ka7A1 ASN 181 H 0.04 0.44 -0.32 -0.55 8.53 8.14 3ka7A1 ASN 181 HA -0.17 -0.02 0.44 -0.75 4.76 4.25 3ka7A1 ASN 181 HB2 0.11 0.18 0.21 -0.04 2.88 3.35 3ka7A1 ASN 181 HB3 0.32 -0.15 0.13 -0.04 2.79 3.06 3ka7A1 ASN 181 HD21 0.14 -0.07 -0.21 -0.04 7.03 6.84 3ka7A1 ASN 181 HD22 0.12 0.20 -0.11 -0.04 7.74 7.91 3ka7A1 TYR 183 HA -0.01 -0.12 0.33 -0.75 4.56 4.00 3ka7A1 TYR 183 HB2 -0.05 0.17 0.14 -0.04 3.06 3.27 3ka7A1 TYR 183 HB3 -0.04 -0.08 -0.02 -0.04 2.98 2.80 3ka7A1 TYR 183 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 3ka7A1 TYR 183 HE2 0.05 -0.04 -0.01 -0.04 6.85 6.80 3ka7A1 ARG 184 H -0.13 0.50 -0.75 -0.55 8.46 7.54 3ka7A1 ARG 184 HA -0.19 -0.01 0.47 -0.75 4.34 3.85 3ka7A1 ARG 184 HB2 -1.09 0.03 0.11 -0.04 1.90 0.91 3ka7A1 ARG 184 HB3 -1.20 -0.07 -0.01 -0.04 1.80 0.47 3ka7A1 ARG 184 HG2 -0.23 -0.09 -0.00 -0.04 1.67 1.31 3ka7A1 ARG 184 HG3 -0.18 0.22 -0.00 -0.04 1.67 1.67 3ka7A1 ARG 184 HD2 -0.29 -0.00 -0.15 -0.04 3.22 2.75 3ka7A1 ARG 184 HD3 -0.35 -0.06 -0.05 -0.04 3.22 2.73 3ka7A1 PHE 185 H -0.10 0.48 0.29 -0.55 8.34 8.46 3ka7A1 PHE 185 HA 0.03 0.22 0.86 -0.75 4.62 4.97 3ka7A1 PHE 185 HB2 0.02 0.10 -0.00 -0.04 3.15 3.22 3ka7A1 PHE 185 HB3 0.02 -0.11 -0.40 -0.04 3.06 2.53 3ka7A1 PHE 185 HD2 0.02 0.13 -0.00 -0.04 7.28 7.39 3ka7A1 PHE 185 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 3ka7A1 PHE 185 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 3ka7A1 GLY 186 H 0.07 0.09 0.02 -0.55 8.43 8.06 3ka7A1 GLY 186 HA2 0.04 -0.03 0.27 -0.51 4.01 3.78 3ka7A1 GLY 186 HA3 0.07 0.10 0.60 -0.51 4.01 4.28 3ka7A1 GLY 187 H 0.03 0.03 0.09 -0.55 8.43 8.04 3ka7A1 GLY 187 HA2 -0.00 0.13 0.44 -0.51 4.01 4.07 3ka7A1 GLY 187 HA3 -0.00 -0.05 0.34 -0.51 4.01 3.79 3ka7A1 THR 188 H 0.00 0.01 0.15 -0.55 8.28 7.89 3ka7A1 THR 188 HA 0.05 0.19 0.14 -0.75 4.39 4.01 3ka7A1 THR 188 HB 0.08 0.09 0.13 -0.04 4.32 4.57 3ka7A1 THR 188 HG23 0.05 -0.02 0.11 -0.04 1.22 1.31 3ka7A1 GLY 189 H 0.07 0.59 0.38 -0.55 8.43 8.93 3ka7A1 GLY 189 HA2 0.06 0.04 0.66 -0.51 4.01 4.26 3ka7A1 GLY 189 HA3 0.05 -0.07 0.40 -0.51 4.01 3.89 3ka7A1 ILE 190 H 0.05 0.53 0.29 -0.55 8.25 8.57 3ka7A1 ILE 190 HA 0.08 0.34 1.21 -0.75 4.18 5.06 3ka7A1 ILE 190 HB 0.05 -0.09 0.14 -0.04 1.89 1.95 3ka7A1 ILE 190 HG12 0.10 0.16 0.03 -0.04 1.49 1.75 3ka7A1 ILE 190 HG13 0.09 -0.05 -0.39 -0.04 1.21 0.81 3ka7A1 ILE 190 HG23 0.04 0.04 -0.07 -0.04 0.93 0.90 3ka7A1 ILE 190 HD13 0.08 -0.03 0.05 -0.04 0.88 0.94 3ka7A1 PRO 191 HA 0.04 0.21 0.69 -0.51 4.44 4.86 3ka7A1 PRO 191 HB2 0.05 0.12 -0.19 -0.04 2.28 2.22 3ka7A1 PRO 191 HB3 0.08 0.00 -0.10 -0.04 2.02 1.96 3ka7A1 PRO 191 HG2 0.03 -0.18 -0.26 -0.04 2.03 1.58 3ka7A1 PRO 191 HG3 0.11 -0.04 -0.24 -0.04 2.03 1.81 3ka7A1 PRO 191 HD2 0.07 0.36 0.15 -0.04 3.68 4.22 3ka7A1 PRO 191 HD3 0.10 0.21 -0.23 -0.04 3.65 3.69 3ka7A1 GLU 192 H 0.02 0.75 0.35 -0.55 8.60 9.16 3ka7A1 GLU 192 HA -0.01 0.00 0.56 -0.75 4.29 4.09 3ka7A1 GLU 192 HB2 0.01 0.07 0.20 -0.04 2.09 2.33 3ka7A1 GLU 192 HB3 0.01 -0.07 0.16 -0.04 1.99 2.04 3ka7A1 GLU 192 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 3ka7A1 GLU 192 HG3 -0.00 0.01 0.09 -0.04 2.34 2.39 3ka7A1 GLY 193 H -0.04 0.13 0.18 -0.55 8.43 8.15 3ka7A1 GLY 193 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 3ka7A1 GLY 193 HA3 -0.03 0.10 0.59 -0.51 4.01 4.16 3ka7A1 GLY 194 H -0.09 0.42 -0.16 -0.55 8.43 8.05 3ka7A1 GLY 194 HA2 -0.18 0.19 0.29 -0.51 4.01 3.81 3ka7A1 GLY 194 HA3 -0.52 0.05 0.49 -0.51 4.01 3.52 3ka7A1 CYS 195 H 0.43 0.18 0.05 -0.55 8.50 8.62 3ka7A1 CYS 195 HA -0.25 0.07 0.28 -0.75 4.58 3.93 3ka7A1 CYS 195 HB2 -0.13 -0.03 -0.22 -0.04 2.97 2.55 3ka7A1 CYS 195 HB3 -0.50 0.23 -0.53 -0.04 2.97 2.13 3ka7A1 LYS 196 H 0.01 0.17 -0.28 -0.55 8.42 7.77 3ka7A1 LYS 196 HA 0.05 0.01 0.39 -0.75 4.32 4.01 3ka7A1 LYS 196 HB2 0.03 -0.19 0.15 -0.04 1.87 1.82 3ka7A1 LYS 196 HB3 0.01 0.22 0.02 -0.04 1.79 2.00 3ka7A1 LYS 196 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 3ka7A1 LYS 196 HG3 0.03 -0.03 0.09 -0.04 1.46 1.52 3ka7A1 LYS 196 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 3ka7A1 LYS 196 HD3 0.02 0.07 -0.01 -0.04 1.68 1.71 3ka7A1 LYS 196 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3ka7A1 LYS 196 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3ka7A1 GLY 197 H 0.00 0.46 -0.70 -0.55 8.43 7.64 3ka7A1 GLY 197 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 3ka7A1 GLY 197 HA3 0.02 0.37 0.24 -0.51 4.01 4.13 3ka7A1 ILE 198 H 0.09 0.38 -0.26 -0.55 8.25 7.91 3ka7A1 ILE 198 HA 0.06 0.09 0.39 -0.75 4.18 3.97 3ka7A1 ILE 198 HB 0.30 0.13 0.10 -0.04 1.89 2.39 3ka7A1 ILE 198 HG12 0.08 0.02 -0.13 -0.04 1.49 1.42 3ka7A1 ILE 198 HG13 0.11 0.01 -0.13 -0.04 1.21 1.17 3ka7A1 ILE 198 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 3ka7A1 ILE 198 HD13 0.24 -0.01 -0.12 -0.04 0.88 0.95 3ka7A1 ILE 199 H 0.12 0.38 -0.06 -0.55 8.25 8.14 3ka7A1 ILE 199 HA 0.05 -0.01 0.36 -0.75 4.18 3.83 3ka7A1 ILE 199 HB 0.06 0.04 0.15 -0.04 1.89 2.11 3ka7A1 ILE 199 HG12 0.19 0.20 0.07 -0.04 1.49 1.91 3ka7A1 ILE 199 HG13 0.12 -0.04 0.04 -0.04 1.21 1.28 3ka7A1 ILE 199 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.73 3ka7A1 ILE 199 HD13 0.14 -0.03 -0.03 -0.04 0.88 0.91 3ka7A1 ASP 200 H 0.04 0.82 -0.08 -0.55 8.40 8.62 3ka7A1 ASP 200 HA 0.01 -0.04 0.35 -0.75 4.63 4.21 3ka7A1 ASP 200 HB2 0.02 0.16 0.14 -0.04 2.71 2.98 3ka7A1 ASP 200 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 3ka7A1 ALA 201 H 0.03 0.47 -0.26 -0.55 8.40 8.08 3ka7A1 ALA 201 HA 0.01 0.02 0.46 -0.75 4.34 4.08 3ka7A1 ALA 201 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3ka7A1 LEU 202 H 0.02 0.52 -0.19 -0.55 8.37 8.18 3ka7A1 LEU 202 HA 0.02 0.08 0.48 -0.75 4.35 4.17 3ka7A1 LEU 202 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 3ka7A1 LEU 202 HB3 -0.01 -0.03 -0.13 -0.04 1.64 1.43 3ka7A1 LEU 202 HG 0.00 0.09 -0.04 -0.04 1.64 1.66 3ka7A1 LEU 202 HD13 -0.07 -0.05 -0.19 -0.04 0.93 0.58 3ka7A1 LEU 202 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 3ka7A1 GLU 203 H 0.01 0.54 -0.13 -0.55 8.60 8.47 3ka7A1 GLU 203 HA -0.01 -0.01 0.43 -0.75 4.29 3.94 3ka7A1 GLU 203 HB2 0.00 0.14 0.14 -0.04 2.09 2.33 3ka7A1 GLU 203 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 3ka7A1 GLU 203 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.19 3ka7A1 GLU 203 HG3 0.00 0.14 0.00 -0.04 2.34 2.44 3ka7A1 THR 204 H 0.00 0.54 -0.20 -0.55 8.28 8.08 3ka7A1 THR 204 HA -0.00 -0.02 0.48 -0.75 4.39 4.09 3ka7A1 THR 204 HB 0.01 0.19 0.19 -0.04 4.32 4.67 3ka7A1 THR 204 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.11 3ka7A1 VAL 205 H 0.01 0.38 -0.17 -0.55 8.24 7.90 3ka7A1 VAL 205 HA 0.00 0.06 0.41 -0.75 4.13 3.84 3ka7A1 VAL 205 HB 0.02 0.00 0.14 -0.04 2.12 2.24 3ka7A1 VAL 205 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 3ka7A1 VAL 205 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 3ka7A1 ILE 206 H -0.00 0.50 -0.17 -0.55 8.25 8.03 3ka7A1 ILE 206 HA -0.00 0.09 0.31 -0.75 4.18 3.83 3ka7A1 ILE 206 HB -0.02 0.04 0.07 -0.04 1.89 1.93 3ka7A1 ILE 206 HG12 -0.00 -0.03 -0.37 -0.04 1.49 1.05 3ka7A1 ILE 206 HG13 0.00 0.22 0.03 -0.04 1.21 1.42 3ka7A1 ILE 206 HG23 -0.04 0.01 -0.32 -0.04 0.93 0.54 3ka7A1 ILE 206 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 3ka7A1 SER 207 H -0.02 0.53 -0.17 -0.55 8.46 8.26 3ka7A1 SER 207 HA -0.03 0.16 0.42 -0.75 4.49 4.29 3ka7A1 SER 207 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 3ka7A1 SER 207 HB3 -0.01 0.09 0.18 -0.04 3.93 4.14 3ka7A1 ALA 208 H -0.01 0.61 -0.08 -0.55 8.40 8.37 3ka7A1 ALA 208 HA -0.01 -0.05 0.42 -0.75 4.34 3.95 3ka7A1 ALA 208 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3ka7A1 ASN 209 H -0.01 0.36 -0.53 -0.55 8.53 7.81 3ka7A1 ASN 209 HA -0.01 0.14 0.87 -0.75 4.76 5.01 3ka7A1 ASN 209 HB2 -0.00 0.05 0.04 -0.04 2.88 2.93 3ka7A1 ASN 209 HB3 -0.01 0.08 -0.10 -0.04 2.79 2.72 3ka7A1 ASN 209 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.91 3ka7A1 ASN 209 HD22 0.00 0.32 0.02 -0.04 7.74 8.03 3ka7A1 GLY 210 H -0.01 0.45 -0.28 -0.55 8.43 8.05 3ka7A1 GLY 210 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 3ka7A1 GLY 210 HA3 -0.00 0.02 0.40 -0.51 4.01 3.91 3ka7A1 GLY 211 H -0.02 0.51 -0.12 -0.55 8.43 8.26 3ka7A1 GLY 211 HA2 -0.02 0.12 0.75 -0.51 4.01 4.35 3ka7A1 GLY 211 HA3 -0.03 -0.06 0.25 -0.51 4.01 3.67 3ka7A1 LYS 212 H -0.10 0.65 0.40 -0.55 8.42 8.82 3ka7A1 LYS 212 HA -0.16 0.16 0.94 -0.75 4.32 4.50 3ka7A1 LYS 212 HB2 -0.20 -0.04 0.16 -0.04 1.87 1.76 3ka7A1 LYS 212 HB3 -0.35 -0.05 -0.00 -0.04 1.79 1.35 3ka7A1 LYS 212 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.28 3ka7A1 LYS 212 HG3 -0.04 0.16 -0.21 -0.04 1.46 1.32 3ka7A1 LYS 212 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 3ka7A1 LYS 212 HD3 0.06 -0.07 -0.03 -0.04 1.68 1.60 3ka7A1 LYS 212 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3ka7A1 LYS 212 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 3ka7A1 ILE 213 H -0.27 0.23 0.14 -0.55 8.25 7.81 3ka7A1 ILE 213 HA -0.36 0.15 1.07 -0.75 4.18 4.29 3ka7A1 ILE 213 HB -0.13 0.01 0.07 -0.04 1.89 1.80 3ka7A1 ILE 213 HG12 -0.12 0.02 -0.18 -0.04 1.49 1.17 3ka7A1 ILE 213 HG13 -0.12 0.03 -0.37 -0.04 1.21 0.71 3ka7A1 ILE 213 HG23 -0.09 -0.03 -0.27 -0.04 0.93 0.50 3ka7A1 ILE 213 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 3ka7A1 HIS 214 H -0.32 0.76 0.29 -0.55 8.41 8.59 3ka7A1 HIS 214 HA -0.10 0.16 0.92 -0.75 4.63 4.85 3ka7A1 HIS 214 HB2 -0.39 -0.06 0.22 -0.04 3.26 2.99 3ka7A1 HIS 214 HB3 -0.09 0.06 -0.03 -0.04 3.20 3.09 3ka7A1 HIS 214 HD2 -1.64 -0.01 -0.19 -0.04 6.97 5.09 3ka7A1 HIS 214 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 3ka7A1 THR 215 H 0.03 0.17 0.12 -0.55 8.28 8.05 3ka7A1 THR 215 HA 0.04 0.12 0.76 -0.75 4.39 4.55 3ka7A1 THR 215 HB 0.02 0.15 0.01 -0.04 4.32 4.46 3ka7A1 THR 215 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 3ka7A1 GLY 216 H 0.04 0.49 -0.06 -0.55 8.43 8.34 3ka7A1 GLY 216 HA2 0.02 0.13 0.20 -0.51 4.01 3.85 3ka7A1 GLY 216 HA3 0.03 -0.01 0.35 -0.51 4.01 3.86 3ka7A1 GLN 217 H 0.08 0.63 -0.23 -0.55 8.47 8.41 3ka7A1 GLN 217 HA 0.07 0.14 0.87 -0.75 4.36 4.68 3ka7A1 GLN 217 HB2 0.23 -0.00 -0.11 -0.04 2.15 2.23 3ka7A1 GLN 217 HB3 0.21 -0.08 -0.23 -0.04 2.02 1.88 3ka7A1 GLN 217 HG2 0.08 0.13 -0.29 -0.04 2.40 2.28 3ka7A1 GLN 217 HG3 0.11 0.15 -0.44 -0.04 2.39 2.16 3ka7A1 GLN 217 HE21 -0.12 -0.01 -0.09 -0.04 6.97 6.71 3ka7A1 GLN 217 HE22 0.00 0.04 -0.10 -0.04 7.69 7.59 3ka7A1 GLU 218 H 0.04 0.19 0.04 -0.55 8.60 8.32 3ka7A1 GLU 218 HA 0.04 0.07 0.73 -0.75 4.29 4.38 3ka7A1 GLU 218 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 3ka7A1 GLU 218 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 3ka7A1 GLU 218 HG2 0.00 0.07 -0.41 -0.04 2.34 1.96 3ka7A1 GLU 218 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 3ka7A1 VAL 219 H 0.02 0.13 0.14 -0.55 8.24 7.98 3ka7A1 VAL 219 HA -0.08 0.18 0.83 -0.75 4.13 4.31 3ka7A1 VAL 219 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 3ka7A1 VAL 219 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 3ka7A1 VAL 219 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.82 3ka7A1 SER 220 H -0.05 0.63 0.41 -0.55 8.46 8.90 3ka7A1 SER 220 HA -0.01 0.19 0.88 -0.75 4.49 4.79 3ka7A1 SER 220 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 3ka7A1 SER 220 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 3ka7A1 LYS 221 H -0.05 0.21 0.22 -0.55 8.42 8.25 3ka7A1 LYS 221 HA -0.03 0.25 0.72 -0.75 4.32 4.50 3ka7A1 LYS 221 HB2 -0.03 0.12 -0.21 -0.04 1.87 1.71 3ka7A1 LYS 221 HB3 -0.04 -0.15 -0.07 -0.04 1.79 1.49 3ka7A1 LYS 221 HG2 -0.06 -0.02 -0.45 -0.04 1.46 0.89 3ka7A1 LYS 221 HG3 -0.04 0.15 0.10 -0.04 1.46 1.62 3ka7A1 LYS 221 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 3ka7A1 LYS 221 HD3 -0.04 -0.07 -0.14 -0.04 1.68 1.39 3ka7A1 LYS 221 HE2 -0.06 -0.04 -0.15 -0.04 2.99 2.70 3ka7A1 LYS 221 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 3ka7A1 ILE 222 H -0.05 0.68 0.20 -0.55 8.25 8.52 3ka7A1 ILE 222 HA -0.07 0.16 1.02 -0.75 4.18 4.54 3ka7A1 ILE 222 HB -0.09 0.01 -0.05 -0.04 1.89 1.73 3ka7A1 ILE 222 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.39 3ka7A1 ILE 222 HG13 -0.03 -0.10 -0.21 -0.04 1.21 0.82 3ka7A1 ILE 222 HG23 -0.11 0.02 -0.17 -0.04 0.93 0.63 3ka7A1 ILE 222 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 3ka7A1 LEU 223 H -0.08 0.55 0.03 -0.55 8.37 8.33 3ka7A1 LEU 223 HA -0.10 0.07 0.53 -0.75 4.35 4.10 3ka7A1 LEU 223 HB2 -0.06 -0.05 -0.19 -0.04 1.64 1.29 3ka7A1 LEU 223 HB3 -0.06 0.04 -0.17 -0.04 1.64 1.40 3ka7A1 LEU 223 HG -0.06 -0.06 -0.44 -0.04 1.64 1.04 3ka7A1 LEU 223 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.57 3ka7A1 LEU 223 HD23 -0.05 0.00 -0.24 -0.04 0.89 0.56 3ka7A1 ILE 224 H -0.14 0.21 0.14 -0.55 8.25 7.91 3ka7A1 ILE 224 HA -0.18 0.33 0.83 -0.75 4.18 4.40 3ka7A1 ILE 224 HB -0.31 -0.03 0.03 -0.04 1.89 1.54 3ka7A1 ILE 224 HG12 -0.41 0.07 -0.45 -0.04 1.49 0.66 3ka7A1 ILE 224 HG13 -1.12 -0.02 -0.16 -0.04 1.21 -0.12 3ka7A1 ILE 224 HG23 -0.32 -0.03 -0.35 -0.04 0.93 0.19 3ka7A1 ILE 224 HD13 -0.57 0.02 -0.31 -0.04 0.88 -0.02 3ka7A1 GLU 225 H -0.07 0.92 0.15 -0.55 8.60 9.06 3ka7A1 GLU 225 HA -0.03 0.09 0.90 -0.75 4.29 4.49 3ka7A1 GLU 225 HB2 -0.03 0.11 0.07 -0.04 2.09 2.20 3ka7A1 GLU 225 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 3ka7A1 GLU 225 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.19 3ka7A1 GLU 225 HG3 -0.05 -0.08 -0.50 -0.04 2.34 1.68 3ka7A1 ASN 226 H -0.00 0.16 0.09 -0.55 8.53 8.23 3ka7A1 ASN 226 HA 0.02 0.02 0.34 -0.75 4.76 4.38 3ka7A1 ASN 226 HB2 0.01 0.20 -0.11 -0.04 2.88 2.93 3ka7A1 ASN 226 HB3 0.01 0.02 0.23 -0.04 2.79 3.01 3ka7A1 ASN 226 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 3ka7A1 ASN 226 HD22 0.01 0.01 0.05 -0.04 7.74 7.78 3ka7A1 GLY 227 H 0.05 0.06 -0.19 -0.55 8.43 7.81 3ka7A1 GLY 227 HA2 0.29 0.01 0.24 -0.51 4.01 4.03 3ka7A1 GLY 227 HA3 0.11 0.11 0.46 -0.51 4.01 4.17 3ka7A1 LYS 228 H 0.01 0.16 -0.62 -0.55 8.42 7.41 3ka7A1 LYS 228 HA 0.04 0.18 1.02 -0.75 4.32 4.81 3ka7A1 LYS 228 HB2 0.02 -0.03 -0.09 -0.04 1.87 1.72 3ka7A1 LYS 228 HB3 0.00 0.14 0.06 -0.04 1.79 1.95 3ka7A1 LYS 228 HG2 0.01 -0.08 -0.02 -0.04 1.46 1.32 3ka7A1 LYS 228 HG3 -0.00 0.34 -0.21 -0.04 1.46 1.55 3ka7A1 LYS 228 HD2 0.01 0.32 0.02 -0.04 1.69 1.99 3ka7A1 LYS 228 HD3 0.01 -0.13 -0.01 -0.04 1.68 1.51 3ka7A1 LYS 228 HE2 0.02 -0.16 -0.17 -0.04 2.99 2.64 3ka7A1 LYS 228 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 3ka7A1 ALA 229 H -0.00 0.72 0.18 -0.55 8.40 8.75 3ka7A1 ALA 229 HA -0.10 0.02 0.50 -0.75 4.34 4.00 3ka7A1 ALA 229 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 3ka7A1 ALA 230 H -0.06 0.47 0.38 -0.55 8.40 8.65 3ka7A1 ALA 230 HA -0.02 0.33 0.94 -0.75 4.34 4.85 3ka7A1 ALA 230 HB3 -0.04 -0.04 -0.12 -0.04 1.41 1.17 3ka7A1 GLY 231 H -0.04 0.16 0.26 -0.55 8.43 8.27 3ka7A1 GLY 231 HA2 -0.00 0.08 0.25 -0.51 4.01 3.82 3ka7A1 GLY 231 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 3ka7A1 ILE 232 H -0.02 0.65 0.35 -0.55 8.25 8.67 3ka7A1 ILE 232 HA -0.07 0.09 0.91 -0.75 4.18 4.36 3ka7A1 ILE 232 HB -0.13 0.02 0.10 -0.04 1.89 1.85 3ka7A1 ILE 232 HG12 -0.16 0.08 -0.03 -0.04 1.49 1.35 3ka7A1 ILE 232 HG13 -0.25 -0.06 -0.37 -0.04 1.21 0.49 3ka7A1 ILE 232 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.61 3ka7A1 ILE 232 HD13 -0.65 -0.01 -0.17 -0.04 0.88 0.01 3ka7A1 ILE 233 H -0.07 0.55 0.29 -0.55 8.25 8.47 3ka7A1 ILE 233 HA -0.04 0.40 0.93 -0.75 4.18 4.72 3ka7A1 ILE 233 HB -0.05 -0.10 0.11 -0.04 1.89 1.82 3ka7A1 ILE 233 HG12 -0.05 0.05 -0.21 -0.04 1.49 1.24 3ka7A1 ILE 233 HG13 -0.05 -0.05 -0.32 -0.04 1.21 0.75 3ka7A1 ILE 233 HG23 -0.03 -0.02 -0.30 -0.04 0.93 0.54 3ka7A1 ILE 233 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 3ka7A1 ALA 234 H -0.02 0.78 0.16 -0.55 8.40 8.78 3ka7A1 ALA 234 HA -0.08 0.20 0.94 -0.75 4.34 4.65 3ka7A1 ALA 234 HB3 -0.36 0.02 -0.17 -0.04 1.41 0.85 3ka7A1 ASP 235 H -0.01 0.51 0.16 -0.55 8.40 8.52 3ka7A1 ASP 235 HA 0.01 0.03 0.34 -0.75 4.63 4.25 3ka7A1 ASP 235 HB2 0.05 0.03 -0.21 -0.04 2.71 2.54 3ka7A1 ASP 235 HB3 0.03 0.04 0.26 -0.04 2.70 2.99 3ka7A1 ASP 236 H -0.01 0.04 -0.35 -0.55 8.40 7.53 3ka7A1 ASP 236 HA -0.02 -0.03 0.16 -0.75 4.63 3.99 3ka7A1 ASP 236 HB2 -0.01 0.24 -0.05 -0.04 2.71 2.85 3ka7A1 ASP 236 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.74 3ka7A1 ARG 237 H -0.01 0.39 -0.59 -0.55 8.46 7.70 3ka7A1 ARG 237 HA -0.07 0.14 0.94 -0.75 4.34 4.59 3ka7A1 ARG 237 HB2 0.03 0.09 0.03 -0.04 1.90 2.00 3ka7A1 ARG 237 HB3 -0.18 0.02 -0.01 -0.04 1.80 1.59 3ka7A1 ARG 237 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.49 3ka7A1 ARG 237 HG3 0.00 0.19 -0.12 -0.04 1.67 1.70 3ka7A1 ARG 237 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 3ka7A1 ARG 237 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 3ka7A1 ILE 238 H -0.13 0.14 0.12 -0.55 8.25 7.83 3ka7A1 ILE 238 HA -0.07 0.19 0.75 -0.75 4.18 4.29 3ka7A1 ILE 238 HB -0.09 -0.02 0.11 -0.04 1.89 1.84 3ka7A1 ILE 238 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 3ka7A1 ILE 238 HG13 -0.06 -0.04 -0.09 -0.04 1.21 0.98 3ka7A1 ILE 238 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.58 3ka7A1 ILE 238 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 3ka7A1 HIS 239 H 0.01 0.71 0.35 -0.55 8.41 8.94 3ka7A1 HIS 239 HA -0.01 0.14 0.87 -0.75 4.63 4.88 3ka7A1 HIS 239 HB2 -0.15 -0.09 0.10 -0.04 3.26 3.08 3ka7A1 HIS 239 HB3 0.05 0.12 -0.03 -0.04 3.20 3.30 3ka7A1 HIS 239 HD2 0.17 0.02 -0.04 -0.04 6.97 7.08 3ka7A1 HIS 239 HE1 -0.03 0.05 -0.12 -0.04 7.75 7.61 3ka7A1 ASP 240 H 0.04 0.11 0.07 -0.55 8.40 8.07 3ka7A1 ASP 240 HA 0.01 0.21 0.67 -0.75 4.63 4.77 3ka7A1 ASP 240 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 3ka7A1 ASP 240 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 3ka7A1 ALA 241 H 0.01 0.58 -0.01 -0.55 8.40 8.44 3ka7A1 ALA 241 HA 0.04 0.14 0.37 -0.75 4.34 4.14 3ka7A1 ALA 241 HB3 0.04 0.02 -0.23 -0.04 1.41 1.19 3ka7A1 ASP 242 H 0.02 0.78 0.30 -0.55 8.40 8.95 3ka7A1 ASP 242 HA 0.01 0.10 0.74 -0.75 4.63 4.73 3ka7A1 ASP 242 HB2 -0.00 0.17 0.11 -0.04 2.71 2.95 3ka7A1 ASP 242 HB3 0.00 -0.07 0.09 -0.04 2.70 2.68 3ka7A1 LEU 243 H 0.01 0.31 0.19 -0.55 8.37 8.34 3ka7A1 LEU 243 HA 0.05 0.25 0.87 -0.75 4.35 4.77 3ka7A1 LEU 243 HB2 -0.01 0.04 -0.11 -0.04 1.64 1.52 3ka7A1 LEU 243 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3ka7A1 LEU 243 HG 0.06 -0.07 -0.30 -0.04 1.64 1.28 3ka7A1 LEU 243 HD13 0.19 0.05 -0.00 -0.04 0.93 1.13 3ka7A1 LEU 243 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.68 3ka7A1 VAL 244 H 0.06 0.90 0.34 -0.55 8.24 8.99 3ka7A1 VAL 244 HA 0.04 0.22 1.05 -0.75 4.13 4.69 3ka7A1 VAL 244 HB 0.01 -0.00 0.15 -0.04 2.12 2.24 3ka7A1 VAL 244 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.71 3ka7A1 VAL 244 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 3ka7A1 ILE 245 H 0.05 0.74 0.34 -0.55 8.25 8.83 3ka7A1 ILE 245 HA 0.09 0.22 1.03 -0.75 4.18 4.77 3ka7A1 ILE 245 HB 0.04 -0.06 0.16 -0.04 1.89 1.99 3ka7A1 ILE 245 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 3ka7A1 ILE 245 HG13 0.02 0.02 -0.12 -0.04 1.21 1.09 3ka7A1 ILE 245 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.64 3ka7A1 ILE 245 HD13 0.08 0.04 -0.17 -0.04 0.88 0.79 3ka7A1 SER 246 H 0.04 0.95 0.37 -0.55 8.46 9.27 3ka7A1 SER 246 HA 0.02 0.07 1.07 -0.75 4.49 4.90 3ka7A1 SER 246 HB2 0.01 0.05 0.00 -0.04 3.95 3.98 3ka7A1 SER 246 HB3 -0.01 0.11 0.15 -0.04 3.93 4.13 3ka7A1 ASN 247 H 0.02 0.73 0.35 -0.55 8.53 9.08 3ka7A1 ASN 247 HA -0.03 0.30 0.76 -0.75 4.76 5.04 3ka7A1 ASN 247 HB2 -0.01 0.08 0.00 -0.04 2.88 2.91 3ka7A1 ASN 247 HB3 0.01 0.09 0.23 -0.04 2.79 3.08 3ka7A1 ASN 247 HD21 -0.07 -0.28 -0.04 -0.04 7.03 6.59 3ka7A1 ASN 247 HD22 -0.05 0.52 -0.15 -0.04 7.74 8.02 3ka7A1 LEU 248 H -0.01 0.13 -0.37 -0.55 8.37 7.58 3ka7A1 LEU 248 HA 0.03 0.15 0.67 -0.75 4.35 4.44 3ka7A1 LEU 248 HB2 0.01 0.06 -0.06 -0.04 1.64 1.60 3ka7A1 LEU 248 HB3 0.04 -0.00 0.07 -0.04 1.64 1.70 3ka7A1 LEU 248 HG 0.03 -0.02 -0.04 -0.04 1.64 1.56 3ka7A1 LEU 248 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 3ka7A1 LEU 248 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.75 3ka7A1 GLY 249 H -0.05 0.16 -0.22 -0.55 8.43 7.77 3ka7A1 GLY 249 HA2 -0.08 0.06 0.19 -0.51 4.01 3.68 3ka7A1 GLY 249 HA3 -0.01 0.14 0.60 -0.51 4.01 4.22 3ka7A1 HIS 250 H 0.04 0.27 0.05 -0.55 8.41 8.24 3ka7A1 HIS 250 HA 0.07 0.06 0.23 -0.75 4.63 4.23 3ka7A1 HIS 250 HB2 -0.06 0.03 0.14 -0.04 3.26 3.33 3ka7A1 HIS 250 HB3 -0.11 0.07 -0.00 -0.04 3.20 3.11 3ka7A1 HIS 250 HD2 0.01 0.13 0.03 -0.04 6.97 7.09 3ka7A1 HIS 250 HE1 0.14 0.26 -0.25 -0.04 7.75 7.85 3ka7A1 ALA 251 H 0.05 0.13 -0.11 -0.55 8.40 7.93 3ka7A1 ALA 251 HA -0.01 0.13 0.39 -0.75 4.34 4.10 3ka7A1 ALA 251 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 3ka7A1 ALA 252 H 0.03 0.18 -0.24 -0.55 8.40 7.83 3ka7A1 ALA 252 HA 0.03 0.06 0.43 -0.75 4.34 4.11 3ka7A1 ALA 252 HB3 0.03 0.04 0.03 -0.04 1.41 1.48 3ka7A1 THR 253 H 0.03 0.51 -0.31 -0.55 8.28 7.97 3ka7A1 THR 253 HA 0.03 -0.01 0.40 -0.75 4.39 4.05 3ka7A1 THR 253 HB 0.07 0.10 -0.00 -0.04 4.32 4.44 3ka7A1 THR 253 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.04 3ka7A1 ALA 254 H 0.08 0.71 -0.18 -0.55 8.40 8.46 3ka7A1 ALA 254 HA 0.14 -0.01 0.36 -0.75 4.34 4.07 3ka7A1 ALA 254 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 3ka7A1 VAL 255 H 0.03 0.42 -0.24 -0.55 8.24 7.90 3ka7A1 VAL 255 HA 0.04 0.01 0.40 -0.75 4.13 3.82 3ka7A1 VAL 255 HB 0.02 0.14 0.14 -0.04 2.12 2.38 3ka7A1 VAL 255 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 3ka7A1 VAL 255 HG23 0.03 0.06 0.05 -0.04 0.95 1.05 3ka7A1 LEU 256 H 0.03 0.40 -0.30 -0.55 8.37 7.94 3ka7A1 LEU 256 HA -0.00 0.11 0.41 -0.75 4.35 4.12 3ka7A1 LEU 256 HB2 0.01 0.20 0.07 -0.04 1.64 1.88 3ka7A1 LEU 256 HB3 -0.02 -0.20 -0.06 -0.04 1.64 1.32 3ka7A1 LEU 256 HG 0.01 0.17 -0.02 -0.04 1.64 1.77 3ka7A1 LEU 256 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 3ka7A1 LEU 256 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.53 3ka7A1 CYS 257 H 0.03 0.44 -0.52 -0.55 8.50 7.91 3ka7A1 CYS 257 HA -0.07 0.15 0.77 -0.75 4.58 4.68 3ka7A1 CYS 257 HB2 0.13 0.13 0.06 -0.04 2.97 3.25 3ka7A1 CYS 257 HB3 0.10 -0.13 0.10 -0.04 2.97 3.00 3ka7A1 SER 258 H 0.02 0.41 -0.35 -0.55 8.46 7.99 3ka7A1 SER 258 HA 0.09 0.05 0.20 -0.75 4.49 4.08 3ka7A1 SER 258 HB2 0.07 -0.07 0.06 -0.04 3.95 3.97 3ka7A1 SER 258 HB3 0.05 0.08 0.19 -0.04 3.93 4.21 3ka7A1 GLU 259 H 0.01 0.13 -0.24 -0.55 8.60 7.95 3ka7A1 GLU 259 HA 0.04 0.08 0.43 -0.75 4.29 4.09 3ka7A1 GLU 259 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 3ka7A1 GLU 259 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.97 3ka7A1 GLU 259 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 3ka7A1 GLU 259 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 3ka7A1 ALA 260 H 0.02 0.48 -0.29 -0.55 8.40 8.07 3ka7A1 ALA 260 HA 0.04 0.15 0.79 -0.75 4.34 4.57 3ka7A1 ALA 260 HB3 -0.19 -0.01 0.01 -0.04 1.41 1.18 3ka7A1 LEU 261 H 0.18 0.29 -0.10 -0.55 8.37 8.19 3ka7A1 LEU 261 HA 0.29 0.03 0.45 -0.75 4.35 4.36 3ka7A1 LEU 261 HB2 0.23 0.11 0.04 -0.04 1.64 1.97 3ka7A1 LEU 261 HB3 0.32 -0.06 -0.15 -0.04 1.64 1.71 3ka7A1 LEU 261 HG 0.33 0.05 -0.08 -0.04 1.64 1.90 3ka7A1 LEU 261 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 3ka7A1 LEU 261 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 3ka7A1 SER 262 H 0.21 0.16 0.14 -0.55 8.46 8.42 3ka7A1 SER 262 HA 0.11 0.26 0.98 -0.75 4.49 5.08 3ka7A1 SER 262 HB2 0.07 0.21 0.02 -0.04 3.95 4.21 3ka7A1 SER 262 HB3 0.08 0.02 0.18 -0.04 3.93 4.17 3ka7A1 LYS 263 H -0.09 0.28 0.09 -0.55 8.42 8.14 3ka7A1 LYS 263 HA -0.80 0.13 0.29 -0.75 4.32 3.19 3ka7A1 LYS 263 HB2 -0.21 -0.03 0.07 -0.04 1.87 1.65 3ka7A1 LYS 263 HB3 -0.33 0.04 0.02 -0.04 1.79 1.47 3ka7A1 LYS 263 HG2 -1.33 0.05 -0.01 -0.04 1.46 0.12 3ka7A1 LYS 263 HG3 -0.44 0.03 0.01 -0.04 1.46 1.02 3ka7A1 LYS 263 HD2 -0.17 -0.02 0.00 -0.04 1.69 1.47 3ka7A1 LYS 263 HD3 -0.26 0.00 -0.00 -0.04 1.68 1.38 3ka7A1 LYS 263 HE2 -0.09 0.02 -0.01 -0.04 2.99 2.87 3ka7A1 LYS 263 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 3ka7A1 GLU 264 H -0.04 -0.03 -0.39 -0.55 8.60 7.60 3ka7A1 GLU 264 HA -0.03 0.20 0.69 -0.75 4.29 4.39 3ka7A1 GLU 264 HB2 -0.01 -0.09 0.13 -0.04 2.09 2.08 3ka7A1 GLU 264 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 3ka7A1 GLU 264 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.32 3ka7A1 GLU 264 HG3 -0.04 -0.05 -0.06 -0.04 2.34 2.14 3ka7A1 ALA 265 H 0.02 0.04 0.04 -0.55 8.40 7.95 3ka7A1 ALA 265 HA 0.01 0.11 0.40 -0.75 4.34 4.10 3ka7A1 ALA 265 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 3ka7A1 ASP 266 H 0.10 0.49 -0.27 -0.55 8.40 8.17 3ka7A1 ASP 266 HA 0.05 0.20 0.86 -0.75 4.63 4.98 3ka7A1 ASP 266 HB2 0.32 0.13 0.09 -0.04 2.71 3.21 3ka7A1 ASP 266 HB3 0.08 -0.04 0.17 -0.04 2.70 2.87 3ka7A1 ALA 267 H 0.07 0.40 -0.47 -0.55 8.40 7.85 3ka7A1 ALA 267 HA 0.11 0.07 0.33 -0.75 4.34 4.10 3ka7A1 ALA 267 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 3ka7A1 ALA 268 H 0.07 0.13 -0.21 -0.55 8.40 7.84 3ka7A1 ALA 268 HA 0.04 0.06 0.39 -0.75 4.34 4.08 3ka7A1 ALA 268 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 3ka7A1 TYR 269 H 0.17 0.09 -0.24 -0.55 8.29 7.76 3ka7A1 TYR 269 HA -0.08 0.09 0.47 -0.75 4.56 4.29 3ka7A1 TYR 269 HB2 -0.10 -0.07 0.09 -0.04 3.06 2.94 3ka7A1 TYR 269 HB3 -0.10 0.06 0.10 -0.04 2.98 2.99 3ka7A1 TYR 269 HD2 -0.22 -0.01 -0.06 -0.04 7.15 6.81 3ka7A1 TYR 269 HE2 -0.12 0.06 0.00 -0.04 6.85 6.74 3ka7A1 PHE 270 H 0.32 0.43 -0.09 -0.55 8.34 8.45 3ka7A1 PHE 270 HA -0.06 0.01 0.44 -0.75 4.62 4.25 3ka7A1 PHE 270 HB2 0.01 0.09 0.11 -0.04 3.15 3.32 3ka7A1 PHE 270 HB3 -0.01 -0.04 -0.07 -0.04 3.06 2.91 3ka7A1 PHE 270 HD2 0.04 0.11 -0.15 -0.04 7.28 7.24 3ka7A1 PHE 270 HE2 0.05 -0.06 -0.33 -0.04 7.38 6.99 3ka7A1 PHE 270 HZ 0.07 0.05 -0.22 -0.04 7.32 7.18 3ka7A1 LYS 271 H 0.10 0.46 -0.26 -0.55 8.42 8.16 3ka7A1 LYS 271 HA 0.03 -0.02 0.23 -0.75 4.32 3.81 3ka7A1 LYS 271 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 3ka7A1 LYS 271 HB3 0.01 0.17 0.17 -0.04 1.79 2.10 3ka7A1 LYS 271 HG2 -0.01 0.00 0.08 -0.04 1.46 1.50 3ka7A1 LYS 271 HG3 0.01 -0.04 0.06 -0.04 1.46 1.44 3ka7A1 LYS 271 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3ka7A1 LYS 271 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 3ka7A1 LYS 271 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3ka7A1 LYS 271 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 3ka7A1 VAL 273 HA -0.21 -0.14 0.34 -0.75 4.13 3.36 3ka7A1 VAL 273 HB -0.26 0.09 0.08 -0.04 2.12 1.99 3ka7A1 VAL 273 HG13 -0.11 -0.04 -0.13 -0.04 0.97 0.65 3ka7A1 VAL 273 HG23 -0.70 0.03 0.01 -0.04 0.95 0.26 3ka7A1 GLY 274 H -0.06 0.63 -0.83 -0.55 8.43 7.63 3ka7A1 GLY 274 HA2 -0.01 -0.05 0.47 -0.51 4.01 3.92 3ka7A1 GLY 274 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 3ka7A1 THR 275 H -0.05 0.25 0.08 -0.55 8.28 8.01 3ka7A1 THR 275 HA -0.01 0.12 0.79 -0.75 4.39 4.53 3ka7A1 THR 275 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 3ka7A1 THR 275 HG23 -0.02 0.13 0.03 -0.04 1.22 1.32 3ka7A1 LEU 276 H -0.05 0.24 -0.17 -0.55 8.37 7.85 3ka7A1 LEU 276 HA -0.02 -0.03 0.36 -0.75 4.35 3.91 3ka7A1 LEU 276 HB2 -0.02 0.10 0.18 -0.04 1.64 1.86 3ka7A1 LEU 276 HB3 -0.00 0.02 0.03 -0.04 1.64 1.64 3ka7A1 LEU 276 HG -0.08 0.01 0.10 -0.04 1.64 1.63 3ka7A1 LEU 276 HD13 -0.03 -0.02 0.10 -0.04 0.93 0.94 3ka7A1 LEU 276 HD23 -0.02 0.00 0.04 -0.04 0.89 0.88 3ka7A1 GLN 277 H -0.00 0.06 0.26 -0.55 8.47 8.24 3ka7A1 GLN 277 HA 0.01 0.21 1.02 -0.75 4.36 4.85 3ka7A1 GLN 277 HB2 0.01 0.11 0.02 -0.04 2.15 2.25 3ka7A1 GLN 277 HB3 0.00 -0.10 0.23 -0.04 2.02 2.12 3ka7A1 GLN 277 HG2 0.02 -0.09 0.05 -0.04 2.40 2.33 3ka7A1 GLN 277 HG3 0.02 0.09 -0.19 -0.04 2.39 2.27 3ka7A1 GLN 277 HE21 0.02 -0.16 0.11 -0.04 6.97 6.90 3ka7A1 GLN 277 HE22 0.02 0.56 0.11 -0.04 7.69 8.34 3ka7A1 PRO 278 HA 0.00 0.08 0.29 -0.51 4.44 4.31 3ka7A1 PRO 278 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 3ka7A1 PRO 278 HB3 0.01 0.04 0.17 -0.04 2.02 2.21 3ka7A1 PRO 278 HG2 0.04 -0.13 0.12 -0.04 2.03 2.02 3ka7A1 PRO 278 HG3 0.04 0.03 0.11 -0.04 2.03 2.16 3ka7A1 PRO 278 HD2 0.02 0.06 0.30 -0.04 3.68 4.02 3ka7A1 PRO 278 HD3 0.02 0.22 0.11 -0.04 3.65 3.96 3ka7A1 SER 279 H -0.00 0.40 0.27 -0.55 8.46 8.58 3ka7A1 SER 279 HA 0.04 0.19 1.00 -0.75 4.49 4.96 3ka7A1 SER 279 HB2 0.05 0.28 0.26 -0.04 3.95 4.51 3ka7A1 SER 279 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 3ka7A1 ALA 280 H 0.03 0.33 0.36 -0.55 8.40 8.57 3ka7A1 ALA 280 HA 0.09 0.12 1.03 -0.75 4.34 4.84 3ka7A1 ALA 280 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 3ka7A1 GLY 281 H 0.14 0.60 0.47 -0.55 8.43 9.10 3ka7A1 GLY 281 HA2 -0.09 0.10 0.66 -0.51 4.01 4.17 3ka7A1 GLY 281 HA3 0.09 0.04 0.39 -0.51 4.01 4.03 3ka7A1 ILE 282 H -0.19 0.63 0.34 -0.55 8.25 8.47 3ka7A1 ILE 282 HA 0.14 0.21 1.12 -0.75 4.18 4.89 3ka7A1 ILE 282 HB -0.03 0.01 0.06 -0.04 1.89 1.89 3ka7A1 ILE 282 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 3ka7A1 ILE 282 HG13 -0.00 -0.07 -0.42 -0.04 1.21 0.68 3ka7A1 ILE 282 HG23 0.03 -0.00 -0.27 -0.04 0.93 0.65 3ka7A1 ILE 282 HD13 -0.03 0.00 -0.14 -0.04 0.88 0.67 3ka7A1 LYS 283 H 0.19 0.71 0.36 -0.55 8.42 9.13 3ka7A1 LYS 283 HA 0.28 0.42 1.07 -0.75 4.32 5.33 3ka7A1 LYS 283 HB2 0.26 -0.03 0.02 -0.04 1.87 2.07 3ka7A1 LYS 283 HB3 0.20 -0.03 0.20 -0.04 1.79 2.12 3ka7A1 LYS 283 HG2 -0.14 -0.09 -0.31 -0.04 1.46 0.88 3ka7A1 LYS 283 HG3 -0.32 0.17 -0.05 -0.04 1.46 1.22 3ka7A1 LYS 283 HD2 -0.56 -0.09 -0.11 -0.04 1.69 0.89 3ka7A1 LYS 283 HD3 -0.93 0.03 -0.08 -0.04 1.68 0.66 3ka7A1 LYS 283 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 3ka7A1 LYS 283 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 3ka7A1 ILE 284 H 0.13 0.65 0.31 -0.55 8.25 8.80 3ka7A1 ILE 284 HA 0.01 0.10 1.09 -0.75 4.18 4.63 3ka7A1 ILE 284 HB 0.08 0.03 0.15 -0.04 1.89 2.11 3ka7A1 ILE 284 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.36 3ka7A1 ILE 284 HG13 0.06 -0.02 -0.31 -0.04 1.21 0.89 3ka7A1 ILE 284 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.75 3ka7A1 ILE 284 HD13 0.06 0.00 -0.15 -0.04 0.88 0.74 3ka7A1 CYS 285 H -0.05 0.67 0.37 -0.55 8.50 8.94 3ka7A1 CYS 285 HA -0.07 0.27 0.83 -0.75 4.58 4.85 3ka7A1 CYS 285 HB2 -0.13 -0.11 0.21 -0.04 2.97 2.90 3ka7A1 CYS 285 HB3 -0.15 -0.00 0.02 -0.04 2.97 2.80 3ka7A1 LEU 286 H -0.07 0.81 0.37 -0.55 8.37 8.93 3ka7A1 LEU 286 HA -0.02 0.11 1.06 -0.75 4.35 4.75 3ka7A1 LEU 286 HB2 -0.12 -0.09 0.10 -0.04 1.64 1.49 3ka7A1 LEU 286 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.44 3ka7A1 LEU 286 HG -0.05 0.20 -0.10 -0.04 1.64 1.65 3ka7A1 LEU 286 HD13 -0.43 -0.02 -0.12 -0.04 0.93 0.32 3ka7A1 LEU 286 HD23 0.04 -0.01 -0.27 -0.04 0.89 0.61 3ka7A1 ALA 287 H -0.03 0.67 0.32 -0.55 8.40 8.81 3ka7A1 ALA 287 HA -0.16 0.20 0.93 -0.75 4.34 4.55 3ka7A1 ALA 287 HB3 -0.06 -0.00 0.13 -0.04 1.41 1.43 3ka7A1 ALA 288 H 0.13 0.67 0.27 -0.55 8.40 8.93 3ka7A1 ALA 288 HA 0.14 0.11 0.90 -0.75 4.34 4.73 3ka7A1 ALA 288 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 3ka7A1 ASP 289 H 0.10 0.63 0.36 -0.55 8.40 8.95 3ka7A1 ASP 289 HA 0.07 0.25 0.79 -0.75 4.63 4.99 3ka7A1 ASP 289 HB2 0.05 0.00 0.08 -0.04 2.71 2.81 3ka7A1 ASP 289 HB3 0.04 -0.02 0.18 -0.04 2.70 2.87 3ka7A1 GLU 290 H 0.09 0.21 -0.13 -0.55 8.60 8.23 3ka7A1 GLU 290 HA 0.11 0.13 0.44 -0.75 4.29 4.21 3ka7A1 GLU 290 HB2 0.06 0.04 0.08 -0.04 2.09 2.22 3ka7A1 GLU 290 HB3 0.06 0.07 -0.11 -0.04 1.99 1.96 3ka7A1 GLU 290 HG2 0.07 -0.05 -0.03 -0.04 2.34 2.29 3ka7A1 GLU 290 HG3 0.03 0.16 -0.33 -0.04 2.34 2.15 3ka7A1 PRO 291 HA -0.23 -0.06 0.45 -0.51 4.44 4.10 3ka7A1 PRO 291 HB2 -0.05 0.09 -0.07 -0.04 2.28 2.21 3ka7A1 PRO 291 HB3 -0.23 -0.08 0.04 -0.04 2.02 1.71 3ka7A1 PRO 291 HG2 0.05 0.07 0.02 -0.04 2.03 2.13 3ka7A1 PRO 291 HG3 0.14 0.05 -0.01 -0.04 2.03 2.17 3ka7A1 PRO 291 HD2 0.06 0.13 0.14 -0.04 3.68 3.98 3ka7A1 PRO 291 HD3 0.16 0.16 0.09 -0.04 3.65 4.01 3ka7A1 LEU 292 H -0.22 -0.07 0.16 -0.55 8.37 7.68 3ka7A1 LEU 292 HA -0.18 0.28 0.82 -0.75 4.35 4.53 3ka7A1 LEU 292 HB2 -0.55 -0.09 0.02 -0.04 1.64 0.98 3ka7A1 LEU 292 HB3 -1.54 0.07 -0.05 -0.04 1.64 0.07 3ka7A1 LEU 292 HG -0.26 0.06 -0.16 -0.04 1.64 1.23 3ka7A1 LEU 292 HD13 -0.74 -0.01 -0.12 -0.04 0.93 0.02 3ka7A1 LEU 292 HD23 -0.25 0.04 -0.19 -0.04 0.89 0.45 3ka7A1 VAL 293 H -0.19 -0.13 0.10 -0.55 8.24 7.47 3ka7A1 VAL 293 HA -0.04 0.26 0.68 -0.75 4.13 4.27 3ka7A1 VAL 293 HB -0.23 -0.08 0.05 -0.04 2.12 1.82 3ka7A1 VAL 293 HG13 -0.58 0.00 -0.25 -0.04 0.97 0.10 3ka7A1 VAL 293 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 3ka7A1 GLY 294 H -0.21 -0.04 0.05 -0.55 8.43 7.68 3ka7A1 GLY 294 HA2 -0.10 -0.01 0.22 -0.51 4.01 3.61 3ka7A1 GLY 294 HA3 -0.02 0.18 0.20 -0.51 4.01 3.85 3ka7A1 HIS 295 H -0.30 0.15 -0.25 -0.55 8.41 7.46 3ka7A1 HIS 295 HA -0.00 0.17 0.47 -0.75 4.63 4.51 3ka7A1 HIS 295 HB2 0.01 -0.13 0.12 -0.04 3.26 3.21 3ka7A1 HIS 295 HB3 0.01 0.19 -0.15 -0.04 3.20 3.20 3ka7A1 HIS 295 HD2 0.01 0.11 -0.21 -0.04 6.97 6.84 3ka7A1 HIS 295 HE1 -0.04 0.05 -0.54 -0.04 7.75 7.18 3ka7A1 THR 296 H 0.20 0.13 0.10 -0.55 8.28 8.15 3ka7A1 THR 296 HA 0.07 0.19 0.52 -0.75 4.39 4.41 3ka7A1 THR 296 HB 0.08 0.07 0.12 -0.04 4.32 4.54 3ka7A1 THR 296 HG23 0.06 -0.01 -0.23 -0.04 1.22 1.00 3ka7A1 GLY 297 H 0.85 -0.03 -0.43 -0.55 8.43 8.26 3ka7A1 GLY 297 HA2 0.10 0.19 0.78 -0.51 4.01 4.57 3ka7A1 GLY 297 HA3 0.15 0.22 0.29 -0.51 4.01 4.16 3ka7A1 VAL 298 H 0.02 0.20 0.23 -0.55 8.24 8.13 3ka7A1 VAL 298 HA -0.24 0.24 0.98 -0.75 4.13 4.36 3ka7A1 VAL 298 HB -0.34 -0.02 0.11 -0.04 2.12 1.83 3ka7A1 VAL 298 HG13 -1.39 -0.00 -0.20 -0.04 0.97 -0.66 3ka7A1 VAL 298 HG23 -0.10 0.00 -0.10 -0.04 0.95 0.70 3ka7A1 LEU 299 H -0.27 0.75 0.32 -0.55 8.37 8.63 3ka7A1 LEU 299 HA 0.00 0.20 0.86 -0.75 4.35 4.66 3ka7A1 LEU 299 HB2 -0.07 -0.02 0.01 -0.04 1.64 1.52 3ka7A1 LEU 299 HB3 -0.09 -0.05 0.18 -0.04 1.64 1.64 3ka7A1 LEU 299 HG -0.10 0.04 -0.30 -0.04 1.64 1.24 3ka7A1 LEU 299 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.73 3ka7A1 LEU 299 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 3ka7A1 LEU 300 H 0.00 0.70 0.27 -0.55 8.37 8.79 3ka7A1 LEU 300 HA -0.12 0.14 0.91 -0.75 4.35 4.52 3ka7A1 LEU 300 HB2 0.21 -0.01 0.18 -0.04 1.64 1.97 3ka7A1 LEU 300 HB3 0.12 0.00 0.06 -0.04 1.64 1.78 3ka7A1 LEU 300 HG -0.08 -0.01 -0.03 -0.04 1.64 1.48 3ka7A1 LEU 300 HD13 0.31 -0.01 -0.04 -0.04 0.93 1.14 3ka7A1 LEU 300 HD23 -0.22 0.00 -0.07 -0.04 0.89 0.56 3ka7A1 THR 301 H 0.05 0.64 0.06 -0.55 8.28 8.48 3ka7A1 THR 301 HA 0.18 0.20 0.97 -0.75 4.39 4.98 3ka7A1 THR 301 HB 0.17 -0.04 -0.05 -0.04 4.32 4.36 3ka7A1 THR 301 HG23 -0.13 0.02 -0.31 -0.04 1.22 0.76 3ka7A1 PRO 302 HA 0.02 0.11 0.32 -0.51 4.44 4.38 3ka7A1 PRO 302 HB2 -0.10 -0.05 -0.15 -0.04 2.28 1.95 3ka7A1 PRO 302 HB3 0.05 0.11 -0.15 -0.04 2.02 1.99 3ka7A1 PRO 302 HG2 0.77 0.07 -0.04 -0.04 2.03 2.79 3ka7A1 PRO 302 HG3 0.48 -0.03 -0.06 -0.04 2.03 2.38 3ka7A1 PRO 302 HD2 0.44 0.55 0.20 -0.04 3.68 4.83 3ka7A1 PRO 302 HD3 0.28 0.02 -0.39 -0.04 3.65 3.52 3ka7A1 TYR 303 H 0.31 0.16 -0.40 -0.55 8.29 7.81 3ka7A1 TYR 303 HA -0.07 0.23 0.86 -0.75 4.56 4.82 3ka7A1 TYR 303 HB2 -0.70 -0.01 0.02 -0.04 3.06 2.33 3ka7A1 TYR 303 HB3 -0.38 0.02 0.12 -0.04 2.98 2.70 3ka7A1 TYR 303 HD2 0.13 0.19 -0.04 -0.04 7.15 7.39 3ka7A1 TYR 303 HE2 0.36 -0.03 -0.05 -0.04 6.85 7.09 3ka7A1 THR 304 H -0.05 0.39 -0.16 -0.55 8.28 7.90 3ka7A1 THR 304 HA -0.05 0.11 0.84 -0.75 4.39 4.53 3ka7A1 THR 304 HB 0.03 -0.33 0.15 -0.04 4.32 4.12 3ka7A1 THR 304 HG23 0.11 0.00 -0.21 -0.04 1.22 1.08 3ka7A1 ARG 305 H 0.01 0.06 0.14 -0.55 8.46 8.12 3ka7A1 ARG 305 HA 0.00 0.13 0.63 -0.75 4.34 4.35 3ka7A1 ARG 305 HB2 0.02 -0.04 0.11 -0.04 1.90 1.94 3ka7A1 ARG 305 HB3 0.01 0.04 0.01 -0.04 1.80 1.83 3ka7A1 ARG 305 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 3ka7A1 ARG 305 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 3ka7A1 ARG 305 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 3ka7A1 ARG 305 HD3 0.02 0.05 -0.06 -0.04 3.22 3.19 3ka7A1 ARG 306 H 0.02 -0.14 0.06 -0.55 8.46 7.85 3ka7A1 ARG 306 HA 0.04 0.21 0.87 -0.75 4.34 4.70 3ka7A1 ARG 306 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 3ka7A1 ARG 306 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 3ka7A1 ARG 306 HG2 0.01 -0.09 -0.50 -0.04 1.67 1.05 3ka7A1 ARG 306 HG3 -0.00 0.11 -0.03 -0.04 1.67 1.71 3ka7A1 ARG 306 HD2 -0.02 0.03 0.04 -0.04 3.22 3.24 3ka7A1 ARG 306 HD3 0.04 0.04 0.16 -0.04 3.22 3.43 3ka7A1 ILE 307 H 0.04 -0.10 0.16 -0.55 8.25 7.79 3ka7A1 ILE 307 HA 0.06 0.12 0.47 -0.75 4.18 4.08 3ka7A1 ILE 307 HB 0.05 -0.08 0.12 -0.04 1.89 1.94 3ka7A1 ILE 307 HG12 0.07 0.06 -0.08 -0.04 1.49 1.50 3ka7A1 ILE 307 HG13 0.05 -0.11 0.10 -0.04 1.21 1.21 3ka7A1 ILE 307 HG23 0.09 0.02 -0.10 -0.04 0.93 0.90 3ka7A1 ILE 307 HD13 0.07 -0.00 -0.05 -0.04 0.88 0.85 3ka7A1 ASN 308 H 0.14 0.71 0.58 -0.55 8.53 9.41 3ka7A1 ASN 308 HA 0.08 0.20 0.87 -0.75 4.76 5.16 3ka7A1 ASN 308 HB2 0.27 0.03 0.03 -0.04 2.88 3.18 3ka7A1 ASN 308 HB3 0.15 0.04 0.21 -0.04 2.79 3.14 3ka7A1 ASN 308 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.01 3ka7A1 ASN 308 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 3ka7A1 GLY 309 H 0.26 0.32 0.35 -0.55 8.43 8.82 3ka7A1 GLY 309 HA2 -0.07 0.16 0.43 -0.51 4.01 4.02 3ka7A1 GLY 309 HA3 -0.27 0.02 0.57 -0.51 4.01 3.82 3ka7A1 VAL 310 H -0.35 0.56 0.36 -0.55 8.24 8.26 3ka7A1 VAL 310 HA 0.29 0.11 0.88 -0.75 4.13 4.66 3ka7A1 VAL 310 HB 0.21 0.11 0.14 -0.04 2.12 2.53 3ka7A1 VAL 310 HG13 0.05 0.02 -0.26 -0.04 0.97 0.73 3ka7A1 VAL 310 HG23 0.16 0.00 -0.07 -0.04 0.95 1.00 3ka7A1 ASN 311 H 0.31 0.23 0.30 -0.55 8.53 8.83 3ka7A1 ASN 311 HA -0.04 0.22 0.69 -0.75 4.76 4.87 3ka7A1 ASN 311 HB2 0.12 0.09 0.15 -0.04 2.88 3.20 3ka7A1 ASN 311 HB3 0.15 -0.00 -0.00 -0.04 2.79 2.90 3ka7A1 ASN 311 HD21 0.41 0.32 0.12 -0.04 7.03 7.83 3ka7A1 ASN 311 HD22 0.36 0.02 -0.04 -0.04 7.74 8.04 3ka7A1 GLU 312 H 0.03 0.34 0.03 -0.55 8.60 8.45 3ka7A1 GLU 312 HA 0.04 0.41 0.98 -0.75 4.29 4.97 3ka7A1 GLU 312 HB2 -0.11 -0.02 -0.16 -0.04 2.09 1.76 3ka7A1 GLU 312 HB3 -0.12 0.11 0.26 -0.04 1.99 2.20 3ka7A1 GLU 312 HG2 -0.19 -0.05 0.01 -0.04 2.34 2.06 3ka7A1 GLU 312 HG3 -0.05 0.18 -0.06 -0.04 2.34 2.37 3ka7A1 VAL 313 H 0.12 0.30 0.15 -0.55 8.24 8.26 3ka7A1 VAL 313 HA 0.08 0.14 0.29 -0.75 4.13 3.89 3ka7A1 VAL 313 HB 0.08 0.02 0.17 -0.04 2.12 2.35 3ka7A1 VAL 313 HG13 0.18 0.04 0.08 -0.04 0.97 1.23 3ka7A1 VAL 313 HG23 0.15 0.01 -0.01 -0.04 0.95 1.05 3ka7A1 THR 314 H 0.13 0.14 -0.29 -0.55 8.28 7.72 3ka7A1 THR 314 HA 0.07 0.26 0.34 -0.75 4.39 4.31 3ka7A1 THR 314 HB 0.11 0.13 0.05 -0.04 4.32 4.57 3ka7A1 THR 314 HG23 0.09 0.04 -0.04 -0.04 1.22 1.28 3ka7A1 GLN 315 H 0.08 0.47 -0.32 -0.55 8.47 8.16 3ka7A1 GLN 315 HA 0.14 0.07 0.46 -0.75 4.36 4.27 3ka7A1 GLN 315 HB2 0.03 0.14 -0.13 -0.04 2.15 2.14 3ka7A1 GLN 315 HB3 0.04 -0.07 -0.20 -0.04 2.02 1.75 3ka7A1 GLN 315 HG2 -0.16 -0.07 -0.00 -0.04 2.40 2.13 3ka7A1 GLN 315 HG3 -0.11 0.06 -0.08 -0.04 2.39 2.22 3ka7A1 GLN 315 HE21 -0.21 0.08 -0.06 -0.04 6.97 6.74 3ka7A1 GLN 315 HE22 -0.58 -0.17 -0.02 -0.04 7.69 6.88 3ka7A1 ALA 316 H 0.06 0.33 -0.38 -0.55 8.40 7.87 3ka7A1 ALA 316 HA 0.04 0.14 0.72 -0.75 4.34 4.49 3ka7A1 ALA 316 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 3ka7A1 ASP 317 H 0.04 0.47 0.13 -0.55 8.40 8.49 3ka7A1 ASP 317 HA 0.00 0.23 0.94 -0.75 4.63 5.05 3ka7A1 ASP 317 HB2 -0.01 0.07 -0.07 -0.04 2.71 2.66 3ka7A1 ASP 317 HB3 -0.03 0.01 0.17 -0.04 2.70 2.81 3ka7A1 PRO 318 HA -0.01 0.10 0.48 -0.51 4.44 4.50 3ka7A1 PRO 318 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 3ka7A1 PRO 318 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 3ka7A1 PRO 318 HG2 -0.00 -0.00 0.03 -0.04 2.03 2.01 3ka7A1 PRO 318 HG3 0.02 0.16 -0.01 -0.04 2.03 2.15 3ka7A1 PRO 318 HD2 -0.00 0.04 0.16 -0.04 3.68 3.83 3ka7A1 PRO 318 HD3 0.02 0.29 -0.31 -0.04 3.65 3.61 3ka7A1 GLU 319 H -0.03 0.05 -0.37 -0.55 8.60 7.70 3ka7A1 GLU 319 HA -0.06 0.18 0.39 -0.75 4.29 4.05 3ka7A1 GLU 319 HB2 -0.04 -0.05 -0.02 -0.04 2.09 1.94 3ka7A1 GLU 319 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 3ka7A1 GLU 319 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 3ka7A1 GLU 319 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 3ka7A1 LEU 320 H -0.04 0.34 -0.49 -0.55 8.37 7.64 3ka7A1 LEU 320 HA -0.04 0.07 0.59 -0.75 4.35 4.22 3ka7A1 LEU 320 HB2 -0.00 0.05 0.04 -0.04 1.64 1.68 3ka7A1 LEU 320 HB3 -0.02 0.03 0.18 -0.04 1.64 1.78 3ka7A1 LEU 320 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 3ka7A1 LEU 320 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.59 3ka7A1 LEU 320 HD23 -0.16 -0.02 -0.19 -0.04 0.89 0.48 3ka7A1 ALA 321 H -0.09 0.49 -0.29 -0.55 8.40 7.96 3ka7A1 ALA 321 HA -0.49 0.10 0.65 -0.75 4.34 3.85 3ka7A1 ALA 321 HB3 -0.14 0.00 -0.16 -0.04 1.41 1.08 3ka7A1 PRO 322 HA -0.18 0.06 0.53 -0.51 4.44 4.33 3ka7A1 PRO 322 HB2 -0.19 0.08 -0.14 -0.04 2.28 1.98 3ka7A1 PRO 322 HB3 -0.16 -0.04 0.09 -0.04 2.02 1.87 3ka7A1 PRO 322 HG2 -0.41 0.02 0.01 -0.04 2.03 1.60 3ka7A1 PRO 322 HG3 -0.35 0.01 0.05 -0.04 2.03 1.70 3ka7A1 PRO 322 HD2 -1.40 0.03 0.06 -0.04 3.68 2.32 3ka7A1 PRO 322 HD3 -1.28 0.21 -0.12 -0.04 3.65 2.42 3ka7A1 PRO 323 HA -0.09 0.01 0.43 -0.51 4.44 4.28 3ka7A1 PRO 323 HB2 -0.05 0.01 0.06 -0.04 2.28 2.26 3ka7A1 PRO 323 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.01 3ka7A1 PRO 323 HG2 -0.05 -0.00 0.09 -0.04 2.03 2.02 3ka7A1 PRO 323 HG3 -0.06 0.04 0.10 -0.04 2.03 2.07 3ka7A1 PRO 323 HD2 -0.09 0.08 0.19 -0.04 3.68 3.82 3ka7A1 PRO 323 HD3 -0.10 0.16 0.24 -0.04 3.65 3.90 3ka7A1 GLY 324 H -0.09 0.10 0.18 -0.55 8.43 8.07 3ka7A1 GLY 324 HA2 -0.06 -0.03 0.30 -0.51 4.01 3.70 3ka7A1 GLY 324 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 3ka7A1 LYS 325 H -0.13 0.33 -0.16 -0.55 8.42 7.91 3ka7A1 LYS 325 HA 0.03 0.31 0.91 -0.75 4.32 4.82 3ka7A1 LYS 325 HB2 -0.14 0.11 -0.10 -0.04 1.87 1.70 3ka7A1 LYS 325 HB3 0.21 -0.04 -0.02 -0.04 1.79 1.91 3ka7A1 LYS 325 HG2 -0.03 0.09 -0.45 -0.04 1.46 1.04 3ka7A1 LYS 325 HG3 0.06 -0.09 -0.14 -0.04 1.46 1.25 3ka7A1 LYS 325 HD2 0.16 -0.07 -0.21 -0.04 1.69 1.52 3ka7A1 LYS 325 HD3 0.06 0.28 0.11 -0.04 1.68 2.09 3ka7A1 LYS 325 HE2 0.06 -0.07 -0.07 -0.04 2.99 2.87 3ka7A1 LYS 325 HE3 0.03 0.03 -0.11 -0.04 2.99 2.89 3ka7A1 HIS 326 H 0.16 0.60 0.21 -0.55 8.41 8.84 3ka7A1 HIS 326 HA 0.07 0.17 0.76 -0.75 4.63 4.88 3ka7A1 HIS 326 HB2 0.02 0.06 -0.11 -0.04 3.26 3.20 3ka7A1 HIS 326 HB3 0.02 -0.07 -0.13 -0.04 3.20 2.98 3ka7A1 HIS 326 HD2 0.01 -0.01 -0.47 -0.04 6.97 6.46 3ka7A1 HIS 326 HE1 0.01 0.10 -0.27 -0.04 7.75 7.55 3ka7A1 LEU 327 H 0.24 0.08 0.08 -0.55 8.37 8.21 3ka7A1 LEU 327 HA 0.14 0.34 1.01 -0.75 4.35 5.09 3ka7A1 LEU 327 HB2 0.38 0.12 0.01 -0.04 1.64 2.11 3ka7A1 LEU 327 HB3 0.18 -0.17 0.17 -0.04 1.64 1.78 3ka7A1 LEU 327 HG 0.09 -0.09 -0.15 -0.04 1.64 1.45 3ka7A1 LEU 327 HD13 -0.06 0.03 0.02 -0.04 0.93 0.88 3ka7A1 LEU 327 HD23 0.20 -0.01 -0.05 -0.04 0.89 1.00 3ka7A1 THR 328 H -0.01 0.60 0.23 -0.55 8.28 8.56 3ka7A1 THR 328 HA 0.02 0.35 1.00 -0.75 4.39 5.01 3ka7A1 THR 328 HB -0.14 0.00 0.12 -0.04 4.32 4.26 3ka7A1 THR 328 HG23 -0.13 0.03 0.02 -0.04 1.22 1.10 3ka7A1 CYS 330 HA 0.42 0.00 0.56 -0.75 4.58 4.81 3ka7A1 CYS 330 HB2 0.17 -0.11 0.13 -0.04 2.97 3.12 3ka7A1 CYS 330 HB3 0.19 -0.02 0.04 -0.04 2.97 3.15 3ka7A1 HIS 331 H 0.49 0.51 0.41 -0.55 8.41 9.27 3ka7A1 HIS 331 HA 0.24 0.34 1.21 -0.75 4.63 5.67 3ka7A1 HIS 331 HB2 -0.59 -0.00 -0.00 -0.04 3.26 2.63 3ka7A1 HIS 331 HB3 0.02 -0.10 0.10 -0.04 3.20 3.18 3ka7A1 HIS 331 HD2 -0.12 0.02 -0.25 -0.04 6.97 6.58 3ka7A1 HIS 331 HE1 -0.06 -0.08 -0.15 -0.04 7.75 7.42 3ka7A1 GLN 332 H -0.43 0.62 0.33 -0.55 8.47 8.45 3ka7A1 GLN 332 HA -0.05 0.09 0.84 -0.75 4.36 4.48 3ka7A1 GLN 332 HB2 -0.03 0.15 -0.10 -0.04 2.15 2.13 3ka7A1 GLN 332 HB3 -0.00 -0.10 -0.23 -0.04 2.02 1.64 3ka7A1 GLN 332 HG2 -0.08 0.14 0.12 -0.04 2.40 2.54 3ka7A1 GLN 332 HG3 -0.09 -0.04 -0.08 -0.04 2.39 2.14 3ka7A1 GLN 332 HE21 -0.01 0.46 -0.05 -0.04 6.97 7.32 3ka7A1 GLN 332 HE22 -0.03 -0.06 -0.12 -0.04 7.69 7.43 3ka7A1 TYR 333 H 0.09 0.14 0.12 -0.55 8.29 8.09 3ka7A1 TYR 333 HA -0.06 0.17 0.69 -0.75 4.56 4.60 3ka7A1 TYR 333 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 3ka7A1 TYR 333 HB3 -0.03 0.02 0.11 -0.04 2.98 3.04 3ka7A1 TYR 333 HD2 -0.02 0.14 -0.27 -0.04 7.15 6.96 3ka7A1 TYR 333 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 3ka7A1 VAL 334 H -0.34 0.60 0.17 -0.55 8.24 8.12 3ka7A1 VAL 334 HA -0.41 0.12 0.71 -0.75 4.13 3.79 3ka7A1 VAL 334 HB -0.16 -0.05 -0.17 -0.04 2.12 1.70 3ka7A1 VAL 334 HG13 -0.16 0.02 -0.31 -0.04 0.97 0.48 3ka7A1 VAL 334 HG23 -0.12 0.03 -0.24 -0.04 0.95 0.57 3ka7A1 ALA 335 H -0.47 0.14 0.02 -0.55 8.40 7.54 3ka7A1 ALA 335 HA -0.25 0.20 0.57 -0.75 4.34 4.11 3ka7A1 ALA 335 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3ka7A1 PRO 336 HA -0.04 0.09 0.45 -0.51 4.44 4.43 3ka7A1 PRO 336 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 3ka7A1 PRO 336 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 3ka7A1 PRO 336 HG2 0.03 0.07 0.15 -0.04 2.03 2.24 3ka7A1 PRO 336 HG3 0.02 0.18 0.19 -0.04 2.03 2.38 3ka7A1 PRO 336 HD2 0.05 0.04 0.26 -0.04 3.68 3.99 3ka7A1 PRO 336 HD3 0.03 0.23 0.32 -0.04 3.65 4.20 3ka7A1 GLU 337 H -0.02 0.12 -0.25 -0.55 8.60 7.90 3ka7A1 GLU 337 HA -0.02 0.10 0.31 -0.75 4.29 3.93 3ka7A1 GLU 337 HB2 -0.02 0.02 -0.12 -0.04 2.09 1.93 3ka7A1 GLU 337 HB3 -0.01 0.03 0.08 -0.04 1.99 2.04 3ka7A1 GLU 337 HG2 0.00 0.04 0.02 -0.04 2.34 2.35 3ka7A1 GLU 337 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 3ka7A1 ASN 338 H -0.08 0.51 -0.47 -0.55 8.53 7.94 3ka7A1 ASN 338 HA -0.06 0.16 0.81 -0.75 4.76 4.93 3ka7A1 ASN 338 HB2 -0.11 0.04 0.03 -0.04 2.88 2.80 3ka7A1 ASN 338 HB3 -0.08 0.01 0.05 -0.04 2.79 2.74 3ka7A1 ASN 338 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 3ka7A1 ASN 338 HD22 -0.06 -0.04 0.00 -0.04 7.74 7.60 3ka7A1 VAL 339 H -0.10 0.45 -0.19 -0.55 8.24 7.85 3ka7A1 VAL 339 HA -0.18 0.06 0.35 -0.75 4.13 3.61 3ka7A1 VAL 339 HB -0.12 0.12 0.10 -0.04 2.12 2.18 3ka7A1 VAL 339 HG13 -0.47 -0.02 -0.13 -0.04 0.97 0.31 3ka7A1 VAL 339 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.80 3ka7A1 LYS 340 H -0.08 0.20 -0.35 -0.55 8.42 7.64 3ka7A1 LYS 340 HA -0.08 0.09 0.50 -0.75 4.32 4.08 3ka7A1 LYS 340 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.88 3ka7A1 LYS 340 HB3 -0.04 0.01 0.06 -0.04 1.79 1.77 3ka7A1 LYS 340 HG2 -0.04 0.16 -0.02 -0.04 1.46 1.52 3ka7A1 LYS 340 HG3 -0.03 -0.03 -0.27 -0.04 1.46 1.09 3ka7A1 LYS 340 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 3ka7A1 LYS 340 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 3ka7A1 LYS 340 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 3ka7A1 LYS 340 HE3 -0.03 0.12 0.06 -0.04 2.99 3.10 3ka7A1 ASN 341 H -0.07 0.47 -0.69 -0.55 8.53 7.69 3ka7A1 ASN 341 HA -0.04 0.16 0.85 -0.75 4.76 4.98 3ka7A1 ASN 341 HB2 -0.05 0.09 0.16 -0.04 2.88 3.04 3ka7A1 ASN 341 HB3 -0.03 -0.11 0.18 -0.04 2.79 2.79 3ka7A1 ASN 341 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.88 3ka7A1 ASN 341 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.61 3ka7A1 LEU 342 H -0.07 0.32 -0.27 -0.55 8.37 7.80 3ka7A1 LEU 342 HA -0.06 0.09 0.27 -0.75 4.35 3.89 3ka7A1 LEU 342 HB2 -0.06 -0.01 0.06 -0.04 1.64 1.60 3ka7A1 LEU 342 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 3ka7A1 LEU 342 HG -0.16 0.40 0.12 -0.04 1.64 1.95 3ka7A1 LEU 342 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 3ka7A1 LEU 342 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 3ka7A1 GLU 343 H -0.03 0.13 -0.20 -0.55 8.60 7.95 3ka7A1 GLU 343 HA -0.01 0.09 0.41 -0.75 4.29 4.03 3ka7A1 GLU 343 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 3ka7A1 GLU 343 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 3ka7A1 GLU 343 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3ka7A1 GLU 343 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 3ka7A1 SER 344 H -0.02 0.16 -0.19 -0.55 8.46 7.86 3ka7A1 SER 344 HA -0.00 0.06 0.45 -0.75 4.49 4.23 3ka7A1 SER 344 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 3ka7A1 SER 344 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.91 3ka7A1 GLU 345 H -0.03 0.39 -0.16 -0.55 8.60 8.26 3ka7A1 GLU 345 HA -0.02 0.03 0.44 -0.75 4.29 3.99 3ka7A1 GLU 345 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 3ka7A1 GLU 345 HB3 -0.05 0.00 -0.04 -0.04 1.99 1.86 3ka7A1 GLU 345 HG2 -0.05 0.16 0.02 -0.04 2.34 2.42 3ka7A1 GLU 345 HG3 -0.08 -0.01 -0.13 -0.04 2.34 2.08 3ka7A1 ILE 346 H -0.01 0.57 -0.15 -0.55 8.25 8.10 3ka7A1 ILE 346 HA 0.00 0.01 0.38 -0.75 4.18 3.82 3ka7A1 ILE 346 HB -0.00 0.10 0.15 -0.04 1.89 2.10 3ka7A1 ILE 346 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.35 3ka7A1 ILE 346 HG13 -0.01 0.09 0.04 -0.04 1.21 1.28 3ka7A1 ILE 346 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 3ka7A1 ILE 346 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 3ka7A1 GLU 347 H 0.00 0.43 -0.22 -0.55 8.60 8.27 3ka7A1 GLU 347 HA 0.02 -0.03 0.22 -0.75 4.29 3.74 3ka7A1 GLU 347 HB2 0.01 0.22 0.18 -0.04 2.09 2.45 3ka7A1 GLU 347 HB3 0.01 -0.09 0.12 -0.04 1.99 2.00 3ka7A1 GLU 347 HG2 0.01 -0.07 0.02 -0.04 2.34 2.27 3ka7A1 GLU 347 HG3 0.01 0.27 0.09 -0.04 2.34 2.66 3ka7A1 GLY 349 HA2 0.04 -0.22 0.36 -0.51 4.01 3.67 3ka7A1 GLY 349 HA3 0.03 0.08 0.20 -0.51 4.01 3.81 3ka7A1 LEU 350 H 0.04 0.74 -0.77 -0.55 8.37 7.83 3ka7A1 LEU 350 HA 0.08 -0.00 0.44 -0.75 4.35 4.12 3ka7A1 LEU 350 HB2 0.04 0.15 0.12 -0.04 1.64 1.92 3ka7A1 LEU 350 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 3ka7A1 LEU 350 HG 0.04 0.23 -0.06 -0.04 1.64 1.81 3ka7A1 LEU 350 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.81 3ka7A1 LEU 350 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 3ka7A1 GLU 351 H 0.04 0.55 0.29 -0.55 8.60 8.94 3ka7A1 GLU 351 HA 0.06 0.06 0.52 -0.75 4.29 4.18 3ka7A1 GLU 351 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 3ka7A1 GLU 351 HB3 0.04 -0.05 0.00 -0.04 1.99 1.94 3ka7A1 GLU 351 HG2 0.03 0.41 0.13 -0.04 2.34 2.87 3ka7A1 GLU 351 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 3ka7A1 ASP 352 H 0.05 0.19 -0.23 -0.55 8.40 7.86 3ka7A1 ASP 352 HA 0.05 0.00 0.40 -0.75 4.63 4.33 3ka7A1 ASP 352 HB2 0.05 0.32 0.20 -0.04 2.71 3.23 3ka7A1 ASP 352 HB3 0.04 0.04 0.01 -0.04 2.70 2.74 3ka7A1 LEU 353 H 0.08 0.45 -0.28 -0.55 8.37 8.08 3ka7A1 LEU 353 HA 0.06 0.01 0.35 -0.75 4.35 4.01 3ka7A1 LEU 353 HB2 0.18 0.24 0.10 -0.04 1.64 2.11 3ka7A1 LEU 353 HB3 0.24 -0.03 -0.06 -0.04 1.64 1.76 3ka7A1 LEU 353 HG 0.10 0.21 0.03 -0.04 1.64 1.93 3ka7A1 LEU 353 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.94 3ka7A1 LEU 353 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.87 3ka7A1 LYS 354 H 0.12 0.35 -0.34 -0.55 8.42 8.00 3ka7A1 LYS 354 HA 0.20 0.06 0.26 -0.75 4.32 4.08 3ka7A1 LYS 354 HB2 0.09 0.14 0.07 -0.04 1.87 2.13 3ka7A1 LYS 354 HB3 0.10 -0.06 0.04 -0.04 1.79 1.83 3ka7A1 LYS 354 HG2 0.11 -0.03 0.02 -0.04 1.46 1.52 3ka7A1 LYS 354 HG3 0.12 0.17 0.11 -0.04 1.46 1.82 3ka7A1 LYS 354 HD2 0.07 0.00 0.06 -0.04 1.69 1.78 3ka7A1 LYS 354 HD3 0.06 -0.05 0.02 -0.04 1.68 1.67 3ka7A1 LYS 354 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 3ka7A1 LYS 354 HE3 0.06 0.05 -0.07 -0.04 2.99 2.99 3ka7A1 GLU 355 H 0.09 0.28 -0.40 -0.55 8.60 8.02 3ka7A1 GLU 355 HA 0.14 0.12 0.57 -0.75 4.29 4.36 3ka7A1 GLU 355 HB2 0.11 0.08 0.10 -0.04 2.09 2.35 3ka7A1 GLU 355 HB3 0.18 -0.13 -0.02 -0.04 1.99 1.98 3ka7A1 GLU 355 HG2 0.10 -0.01 -0.08 -0.04 2.34 2.31 3ka7A1 GLU 355 HG3 0.08 0.07 -0.07 -0.04 2.34 2.38 3ka7A1 ILE 356 H -0.03 0.44 -0.02 -0.55 8.25 8.09 3ka7A1 ILE 356 HA -0.45 0.04 0.52 -0.75 4.18 3.54 3ka7A1 ILE 356 HB -0.58 0.01 0.05 -0.04 1.89 1.33 3ka7A1 ILE 356 HG12 -0.07 -0.02 -0.09 -0.04 1.49 1.27 3ka7A1 ILE 356 HG13 -0.01 0.12 -0.00 -0.04 1.21 1.28 3ka7A1 ILE 356 HG23 -1.27 -0.01 -0.16 -0.04 0.93 -0.55 3ka7A1 ILE 356 HD13 -0.08 -0.04 -0.18 -0.04 0.88 0.55 3ka7A1 PHE 357 H 0.03 0.51 -0.22 -0.55 8.34 8.11 3ka7A1 PHE 357 HA 0.05 0.22 0.75 -0.75 4.62 4.89 3ka7A1 PHE 357 HB2 0.02 0.08 0.06 -0.04 3.15 3.27 3ka7A1 PHE 357 HB3 0.08 -0.09 0.05 -0.04 3.06 3.06 3ka7A1 PHE 357 HD2 -0.14 0.06 -0.09 -0.04 7.28 7.07 3ka7A1 PHE 357 HE2 -0.12 0.09 -0.16 -0.04 7.38 7.15 3ka7A1 PHE 357 HZ -0.11 -0.06 -0.19 -0.04 7.32 6.92 3ka7A1 PRO 358 HA 0.18 0.02 0.42 -0.51 4.44 4.55 3ka7A1 PRO 358 HB2 0.13 -0.06 -0.00 -0.04 2.28 2.30 3ka7A1 PRO 358 HB3 0.15 0.12 0.14 -0.04 2.02 2.38 3ka7A1 PRO 358 HG2 0.22 -0.04 0.03 -0.04 2.03 2.20 3ka7A1 PRO 358 HG3 0.26 0.05 0.00 -0.04 2.03 2.30 3ka7A1 PRO 358 HD2 0.31 0.22 -0.24 -0.04 3.68 3.92 3ka7A1 PRO 358 HD3 0.17 0.19 -0.74 -0.04 3.65 3.23 3ka7A1 GLY 359 H 0.12 0.12 0.21 -0.55 8.43 8.34 3ka7A1 GLY 359 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 3ka7A1 GLY 359 HA3 0.08 0.04 0.31 -0.51 4.01 3.93 3ka7A1 LYS 360 H 0.22 0.38 -0.46 -0.55 8.42 8.00 3ka7A1 LYS 360 HA 0.11 0.08 0.49 -0.75 4.32 4.25 3ka7A1 LYS 360 HB2 0.35 0.08 -0.06 -0.04 1.87 2.20 3ka7A1 LYS 360 HB3 0.16 -0.08 -0.08 -0.04 1.79 1.75 3ka7A1 LYS 360 HG2 0.22 0.17 -0.33 -0.04 1.46 1.48 3ka7A1 LYS 360 HG3 0.22 -0.03 -0.10 -0.04 1.46 1.51 3ka7A1 LYS 360 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 3ka7A1 LYS 360 HD3 0.11 -0.01 -0.13 -0.04 1.68 1.60 3ka7A1 LYS 360 HE2 0.19 0.04 -0.08 -0.04 2.99 3.10 3ka7A1 LYS 360 HE3 0.14 0.04 -0.04 -0.04 2.99 3.09 3ka7A1 ARG 361 H 0.10 0.15 0.07 -0.55 8.46 8.23 3ka7A1 ARG 361 HA -0.04 0.16 0.72 -0.75 4.34 4.42 3ka7A1 ARG 361 HB2 0.03 0.05 0.03 -0.04 1.90 1.97 3ka7A1 ARG 361 HB3 0.05 -0.03 0.15 -0.04 1.80 1.93 3ka7A1 ARG 361 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 3ka7A1 ARG 361 HG3 0.03 -0.07 -0.08 -0.04 1.67 1.51 3ka7A1 ARG 361 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3ka7A1 ARG 361 HD3 -0.04 0.07 0.05 -0.04 3.22 3.25 3ka7A1 TYR 362 H -0.34 0.40 0.22 -0.55 8.29 8.03 3ka7A1 TYR 362 HA 0.01 0.14 0.66 -0.75 4.56 4.62 3ka7A1 TYR 362 HB2 -0.03 0.00 -0.11 -0.04 3.06 2.88 3ka7A1 TYR 362 HB3 -0.05 0.01 -0.19 -0.04 2.98 2.70 3ka7A1 TYR 362 HD2 -0.01 -0.06 -0.54 -0.04 7.15 6.49 3ka7A1 TYR 362 HE2 0.09 0.06 -0.14 -0.04 6.85 6.82 3ka7A1 GLU 363 H 0.15 0.57 0.28 -0.55 8.60 9.05 3ka7A1 GLU 363 HA 0.00 0.14 0.79 -0.75 4.29 4.46 3ka7A1 GLU 363 HB2 0.05 -0.00 0.04 -0.04 2.09 2.13 3ka7A1 GLU 363 HB3 0.03 0.05 0.06 -0.04 1.99 2.09 3ka7A1 GLU 363 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 3ka7A1 GLU 363 HG3 0.00 -0.06 -0.42 -0.04 2.34 1.81 3ka7A1 VAL 364 H 0.09 0.14 0.11 -0.55 8.24 8.03 3ka7A1 VAL 364 HA 0.08 0.12 0.72 -0.75 4.13 4.30 3ka7A1 VAL 364 HB 0.06 -0.02 0.12 -0.04 2.12 2.24 3ka7A1 VAL 364 HG13 0.03 0.01 -0.22 -0.04 0.97 0.76 3ka7A1 VAL 364 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 3ka7A1 LEU 365 H -0.03 0.71 0.46 -0.55 8.37 8.97 3ka7A1 LEU 365 HA 0.03 0.09 0.58 -0.75 4.35 4.30 3ka7A1 LEU 365 HB2 -0.21 -0.06 -0.05 -0.04 1.64 1.28 3ka7A1 LEU 365 HB3 -0.16 0.04 -0.05 -0.04 1.64 1.44 3ka7A1 LEU 365 HG 0.09 -0.03 -0.22 -0.04 1.64 1.44 3ka7A1 LEU 365 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 3ka7A1 LEU 365 HD23 -0.69 0.01 -0.11 -0.04 0.89 0.06 3ka7A1 LEU 366 H -0.07 0.39 0.25 -0.55 8.37 8.40 3ka7A1 LEU 366 HA -0.09 0.10 0.60 -0.75 4.35 4.21 3ka7A1 LEU 366 HB2 -0.50 0.08 -0.27 -0.04 1.64 0.90 3ka7A1 LEU 366 HB3 -0.27 -0.05 -0.05 -0.04 1.64 1.23 3ka7A1 LEU 366 HG -0.21 0.06 -0.24 -0.04 1.64 1.21 3ka7A1 LEU 366 HD13 -0.28 -0.02 0.08 -0.04 0.93 0.67 3ka7A1 LEU 366 HD23 -0.57 -0.01 -0.09 -0.04 0.89 0.17 3ka7A1 ILE 367 H -0.06 0.21 0.16 -0.55 8.25 8.01 3ka7A1 ILE 367 HA -0.02 0.33 1.10 -0.75 4.18 4.84 3ka7A1 ILE 367 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 3ka7A1 ILE 367 HG12 0.01 0.06 -0.03 -0.04 1.49 1.49 3ka7A1 ILE 367 HG13 -0.00 -0.11 -0.28 -0.04 1.21 0.77 3ka7A1 ILE 367 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 3ka7A1 ILE 367 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 3ka7A1 GLN 368 H 0.02 0.75 0.33 -0.55 8.47 9.02 3ka7A1 GLN 368 HA -0.10 0.11 0.94 -0.75 4.36 4.55 3ka7A1 GLN 368 HB2 0.16 0.01 0.10 -0.04 2.15 2.38 3ka7A1 GLN 368 HB3 -0.13 0.06 -0.01 -0.04 2.02 1.90 3ka7A1 GLN 368 HG2 -0.09 0.02 -0.10 -0.04 2.40 2.19 3ka7A1 GLN 368 HG3 -0.09 -0.12 -0.53 -0.04 2.39 1.61 3ka7A1 GLN 368 HE21 -0.01 0.20 0.01 -0.04 6.97 7.12 3ka7A1 GLN 368 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.54 3ka7A1 SER 369 H -0.17 0.17 0.19 -0.55 8.46 8.10 3ka7A1 SER 369 HA 0.07 0.22 1.11 -0.75 4.49 5.13 3ka7A1 SER 369 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 3ka7A1 SER 369 HB3 0.10 0.02 0.01 -0.04 3.93 4.02 3ka7A1 TYR 370 H 0.25 0.65 0.41 -0.55 8.29 9.04 3ka7A1 TYR 370 HA 0.05 0.26 1.06 -0.75 4.56 5.18 3ka7A1 TYR 370 HB2 0.04 -0.10 0.06 -0.04 3.06 3.02 3ka7A1 TYR 370 HB3 -0.03 0.03 -0.17 -0.04 2.98 2.76 3ka7A1 TYR 370 HD2 -0.03 0.09 -0.14 -0.04 7.15 7.03 3ka7A1 TYR 370 HE2 0.06 0.08 -0.09 -0.04 6.85 6.85 3ka7A1 HIS 371 H -0.09 0.56 0.12 -0.55 8.41 8.45 3ka7A1 HIS 371 HA 0.06 0.11 0.47 -0.75 4.63 4.51 3ka7A1 HIS 371 HB2 0.02 -0.04 0.07 -0.04 3.26 3.27 3ka7A1 HIS 371 HB3 0.02 0.15 -0.13 -0.04 3.20 3.19 3ka7A1 HIS 371 HD2 0.00 -0.03 -0.44 -0.04 6.97 6.46 3ka7A1 HIS 371 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 3ka7A1 ASP 372 H 0.14 0.19 0.03 -0.55 8.40 8.20 3ka7A1 ASP 372 HA 0.08 0.11 0.35 -0.75 4.63 4.41 3ka7A1 ASP 372 HB2 0.12 0.04 -0.27 -0.04 2.71 2.56 3ka7A1 ASP 372 HB3 0.08 0.02 0.12 -0.04 2.70 2.89 3ka7A1 GLU 373 H 0.04 0.11 0.18 -0.55 8.60 8.38 3ka7A1 GLU 373 HA 0.08 0.12 0.42 -0.75 4.29 4.15 3ka7A1 GLU 373 HB2 0.06 0.01 0.09 -0.04 2.09 2.20 3ka7A1 GLU 373 HB3 0.09 -0.00 0.15 -0.04 1.99 2.19 3ka7A1 GLU 373 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 3ka7A1 GLU 373 HG3 0.04 -0.05 0.06 -0.04 2.34 2.36 3ka7A1 TRP 374 H 0.11 0.44 -0.32 -0.55 7.97 7.66 3ka7A1 TRP 374 HA 0.01 0.10 0.63 -0.75 4.62 4.60 3ka7A1 TRP 374 HB2 -0.06 -0.06 -0.09 -0.04 3.23 2.98 3ka7A1 TRP 374 HB3 -0.10 -0.01 0.24 -0.04 3.23 3.32 3ka7A1 TRP 374 HD1 -0.05 0.03 0.08 -0.04 7.22 7.24 3ka7A1 TRP 374 HE1 0.12 0.09 0.03 -0.04 10.20 10.40 3ka7A1 TRP 374 HE3 -0.00 0.19 0.14 -0.04 7.59 7.88 3ka7A1 TRP 374 HZ2 0.04 0.07 -0.17 -0.04 7.44 7.34 3ka7A1 TRP 374 HZ3 0.01 -0.05 0.04 -0.04 7.13 7.09 3ka7A1 TRP 374 HH2 0.02 -0.18 -0.04 -0.04 7.19 6.95 3ka7A1 PRO 375 HA 0.09 -0.01 0.12 -0.51 4.44 4.13 3ka7A1 PRO 375 HB2 -0.00 0.18 -0.00 -0.04 2.28 2.41 3ka7A1 PRO 375 HB3 0.04 -0.04 -0.28 -0.04 2.02 1.69 3ka7A1 PRO 375 HG2 -0.08 -0.16 -0.69 -0.04 2.03 1.05 3ka7A1 PRO 375 HG3 -0.01 0.10 -0.26 -0.04 2.03 1.81 3ka7A1 PRO 375 HD2 -0.14 0.01 -0.14 -0.04 3.68 3.36 3ka7A1 PRO 375 HD3 0.04 0.20 -0.54 -0.04 3.65 3.30 3ka7A1 VAL 376 H 0.02 0.45 0.12 -0.55 8.24 8.28 3ka7A1 VAL 376 HA -0.21 0.09 0.67 -0.75 4.13 3.92 3ka7A1 VAL 376 HB -0.03 0.00 -0.12 -0.04 2.12 1.92 3ka7A1 VAL 376 HG13 -0.21 -0.00 -0.23 -0.04 0.97 0.49 3ka7A1 VAL 376 HG23 0.04 0.01 -0.15 -0.04 0.95 0.80 3ka7A1 ASN 377 H -0.06 0.21 0.11 -0.55 8.53 8.24 3ka7A1 ASN 377 HA -0.12 0.10 0.61 -0.75 4.76 4.59 3ka7A1 ASN 377 HB2 -0.06 -0.04 0.01 -0.04 2.88 2.74 3ka7A1 ASN 377 HB3 -0.07 0.19 0.04 -0.04 2.79 2.91 3ka7A1 ASN 377 HD21 -0.12 -0.08 0.09 -0.04 7.03 6.88 3ka7A1 ASN 377 HD22 -0.08 0.00 0.10 -0.04 7.74 7.72 3ka7A1 ARG 378 H -0.07 0.05 -0.14 -0.55 8.46 7.74 3ka7A1 ARG 378 HA -0.02 0.15 0.46 -0.75 4.34 4.18 3ka7A1 ARG 378 HB2 -0.03 -0.13 -0.14 -0.04 1.90 1.56 3ka7A1 ARG 378 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 3ka7A1 ARG 378 HG2 -0.03 0.13 -0.10 -0.04 1.67 1.64 3ka7A1 ARG 378 HG3 -0.07 -0.11 -0.11 -0.04 1.67 1.34 3ka7A1 ARG 378 HD2 -0.02 -0.14 -0.19 -0.04 3.22 2.82 3ka7A1 ARG 378 HD3 0.01 0.00 0.02 -0.04 3.22 3.20 3ka7A1 ALA 379 H -0.03 0.32 -0.08 -0.55 8.40 8.07 3ka7A1 ALA 379 HA -0.01 0.17 0.61 -0.75 4.34 4.36 3ka7A1 ALA 379 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 3ka7A1 ALA 380 H -0.01 0.40 0.16 -0.55 8.40 8.41 3ka7A1 ALA 380 HA -0.02 -0.03 0.36 -0.75 4.34 3.89 3ka7A1 ALA 380 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 3ka7A1 SER 381 H -0.05 0.16 0.22 -0.55 8.46 8.24 3ka7A1 SER 381 HA -0.04 -0.01 0.47 -0.75 4.49 4.16 3ka7A1 SER 381 HB2 -0.07 0.06 0.18 -0.04 3.95 4.08 3ka7A1 SER 381 HB3 -0.05 -0.01 -0.05 -0.04 3.93 3.78 3ka7A1 GLY 382 H -0.02 0.09 0.20 -0.55 8.43 8.15 3ka7A1 GLY 382 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 3ka7A1 GLY 382 HA3 -0.01 0.11 0.65 -0.51 4.01 4.24 3ka7A1 THR 383 H -0.01 0.35 -0.13 -0.55 8.28 7.94 3ka7A1 THR 383 HA -0.01 0.19 0.92 -0.75 4.39 4.74 3ka7A1 THR 383 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 3ka7A1 THR 383 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 3ka7A1 ASP 384 H -0.01 -0.12 -0.03 -0.55 8.40 7.70 3ka7A1 ASP 384 HA 0.01 0.05 0.20 -0.75 4.63 4.13 3ka7A1 ASP 384 HB2 0.00 0.00 -0.02 -0.04 2.71 2.66 3ka7A1 ASP 384 HB3 0.02 0.20 -0.06 -0.04 2.70 2.81 3ka7A1 PRO 385 HA -0.02 0.06 0.63 -0.51 4.44 4.61 3ka7A1 PRO 385 HB2 -0.15 0.00 0.13 -0.04 2.28 2.22 3ka7A1 PRO 385 HB3 -0.11 0.01 0.13 -0.04 2.02 2.00 3ka7A1 PRO 385 HG2 0.13 0.19 0.04 -0.04 2.03 2.34 3ka7A1 PRO 385 HG3 -0.05 -0.07 0.11 -0.04 2.03 1.98 3ka7A1 PRO 385 HD2 0.06 0.11 0.21 -0.04 3.68 4.01 3ka7A1 PRO 385 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 3ka7A1 GLY 386 H 0.01 0.03 0.10 -0.55 8.43 8.03 3ka7A1 GLY 386 HA2 0.07 0.16 0.47 -0.51 4.01 4.20 3ka7A1 GLY 386 HA3 0.07 -0.06 0.37 -0.51 4.01 3.88 3ka7A1 ASN 387 H 0.13 0.11 0.14 -0.55 8.53 8.36 3ka7A1 ASN 387 HA 0.20 0.24 0.85 -0.75 4.76 5.30 3ka7A1 ASN 387 HB2 0.18 -0.03 0.03 -0.04 2.88 3.02 3ka7A1 ASN 387 HB3 0.14 0.04 0.22 -0.04 2.79 3.15 3ka7A1 ASN 387 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 3ka7A1 ASN 387 HD22 0.07 -0.07 -0.01 -0.04 7.74 7.70 3ka7A1 GLU 388 H 0.15 -0.03 -0.09 -0.55 8.60 8.09 3ka7A1 GLU 388 HA -0.02 0.22 0.81 -0.75 4.29 4.54 3ka7A1 GLU 388 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 3ka7A1 GLU 388 HB3 -0.06 0.11 0.11 -0.04 1.99 2.10 3ka7A1 GLU 388 HG2 0.22 0.08 -0.03 -0.04 2.34 2.56 3ka7A1 GLU 388 HG3 0.15 -0.12 0.00 -0.04 2.34 2.33 3ka7A1 THR 389 H -0.19 0.31 0.25 -0.55 8.28 8.11 3ka7A1 THR 389 HA -0.33 0.18 0.76 -0.75 4.39 4.25 3ka7A1 THR 389 HB -0.36 -0.02 0.10 -0.04 4.32 4.00 3ka7A1 THR 389 HG23 0.08 0.02 -0.31 -0.04 1.22 0.97 3ka7A1 PRO 390 HA -0.40 0.10 0.46 -0.51 4.44 4.09 3ka7A1 PRO 390 HB2 -1.51 0.03 -0.03 -0.04 2.28 0.72 3ka7A1 PRO 390 HB3 -0.55 -0.01 0.11 -0.04 2.02 1.53 3ka7A1 PRO 390 HG2 -0.77 0.02 0.05 -0.04 2.03 1.28 3ka7A1 PRO 390 HG3 -0.64 0.01 0.06 -0.04 2.03 1.42 3ka7A1 PRO 390 HD2 -0.96 0.11 0.14 -0.04 3.68 2.93 3ka7A1 PRO 390 HD3 -1.88 0.17 0.16 -0.04 3.65 2.06 3ka7A1 PHE 391 H -0.30 0.05 -0.54 -0.55 8.34 7.00 3ka7A1 PHE 391 HA -0.10 0.32 0.91 -0.75 4.62 4.99 3ka7A1 PHE 391 HB2 -0.13 -0.04 -0.06 -0.04 3.15 2.89 3ka7A1 PHE 391 HB3 -0.09 0.04 -0.23 -0.04 3.06 2.74 3ka7A1 PHE 391 HD2 -0.10 0.03 -0.16 -0.04 7.28 7.01 3ka7A1 PHE 391 HE2 -0.06 0.03 -0.12 -0.04 7.38 7.19 3ka7A1 PHE 391 HZ -0.03 -0.01 -0.43 -0.04 7.32 6.82 3ka7A1 SER 392 H 0.04 0.42 0.34 -0.55 8.46 8.71 3ka7A1 SER 392 HA -0.09 0.05 0.61 -0.75 4.49 4.30 3ka7A1 SER 392 HB2 0.01 0.05 0.22 -0.04 3.95 4.19 3ka7A1 SER 392 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 3ka7A1 GLY 393 H -0.09 0.15 0.23 -0.55 8.43 8.18 3ka7A1 GLY 393 HA2 0.10 0.05 0.42 -0.51 4.01 4.07 3ka7A1 GLY 393 HA3 0.02 0.22 0.56 -0.51 4.01 4.30 3ka7A1 LEU 394 H -0.20 0.38 -0.30 -0.55 8.37 7.70 3ka7A1 LEU 394 HA -0.00 0.33 1.08 -0.75 4.35 5.00 3ka7A1 LEU 394 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 3ka7A1 LEU 394 HB3 0.01 0.05 0.06 -0.04 1.64 1.71 3ka7A1 LEU 394 HG -0.00 -0.00 -0.35 -0.04 1.64 1.25 3ka7A1 LEU 394 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 3ka7A1 LEU 394 HD23 0.10 -0.04 -0.13 -0.04 0.89 0.79 3ka7A1 TYR 395 H 0.14 0.55 0.35 -0.55 8.29 8.77 3ka7A1 TYR 395 HA 0.02 0.29 1.01 -0.75 4.56 5.12 3ka7A1 TYR 395 HB2 0.00 -0.06 0.04 -0.04 3.06 3.00 3ka7A1 TYR 395 HB3 0.00 0.07 0.03 -0.04 2.98 3.04 3ka7A1 TYR 395 HD2 0.01 0.03 -0.18 -0.04 7.15 6.97 3ka7A1 TYR 395 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 3ka7A1 VAL 396 H 0.09 0.77 0.30 -0.55 8.24 8.86 3ka7A1 VAL 396 HA -0.04 0.23 1.08 -0.75 4.13 4.64 3ka7A1 VAL 396 HB -0.45 0.12 0.04 -0.04 2.12 1.79 3ka7A1 VAL 396 HG13 -0.30 -0.07 -0.26 -0.04 0.97 0.29 3ka7A1 VAL 396 HG23 -0.25 -0.02 -0.25 -0.04 0.95 0.39 3ka7A1 VAL 397 H -0.03 0.51 0.24 -0.55 8.24 8.41 3ka7A1 VAL 397 HA -0.03 0.36 0.82 -0.75 4.13 4.53 3ka7A1 VAL 397 HB -0.06 -0.07 0.01 -0.04 2.12 1.96 3ka7A1 VAL 397 HG13 -0.00 0.05 -0.30 -0.04 0.97 0.68 3ka7A1 VAL 397 HG23 -0.03 -0.01 -0.39 -0.04 0.95 0.48 3ka7A1 GLY 398 H -0.07 0.32 0.10 -0.55 8.43 8.23 3ka7A1 GLY 398 HA2 -0.10 -0.07 0.32 -0.51 4.01 3.65 3ka7A1 GLY 398 HA3 -0.07 0.21 0.88 -0.51 4.01 4.52 3ka7A1 ASP 399 H -0.10 0.18 0.10 -0.55 8.40 8.03 3ka7A1 ASP 399 HA -0.08 0.21 0.40 -0.75 4.63 4.42 3ka7A1 ASP 399 HB2 -0.10 0.10 0.19 -0.04 2.71 2.86 3ka7A1 ASP 399 HB3 -0.13 -0.03 0.07 -0.04 2.70 2.58 3ka7A1 GLY 400 H -0.05 0.08 -0.65 -0.55 8.43 7.27 3ka7A1 GLY 400 HA2 -0.00 0.13 0.67 -0.51 4.01 4.29 3ka7A1 GLY 400 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.63 3ka7A1 ALA 401 H -0.02 0.33 -0.41 -0.55 8.40 7.75 3ka7A1 ALA 401 HA 0.07 0.30 0.47 -0.75 4.34 4.42 3ka7A1 ALA 401 HB3 0.04 -0.02 -0.18 -0.04 1.41 1.21 3ka7A1 LYS 402 H -0.01 0.05 -0.16 -0.55 8.42 7.76 3ka7A1 LYS 402 HA -0.03 0.13 0.37 -0.75 4.32 4.03 3ka7A1 LYS 402 HB2 -0.03 -0.03 -0.06 -0.04 1.87 1.71 3ka7A1 LYS 402 HB3 -0.04 -0.00 -0.09 -0.04 1.79 1.61 3ka7A1 LYS 402 HG2 -0.07 -0.07 -0.25 -0.04 1.46 1.04 3ka7A1 LYS 402 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.28 3ka7A1 LYS 402 HD2 -0.07 0.06 0.01 -0.04 1.69 1.65 3ka7A1 LYS 402 HD3 -0.09 -0.10 0.05 -0.04 1.68 1.50 3ka7A1 LYS 402 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.90 3ka7A1 LYS 402 HE3 -0.07 -0.07 0.09 -0.04 2.99 2.90 3ka7A1 GLY 403 H -0.02 0.40 0.24 -0.55 8.43 8.51 3ka7A1 GLY 403 HA2 0.01 0.10 0.50 -0.51 4.01 4.12 3ka7A1 GLY 403 HA3 0.01 0.04 0.23 -0.51 4.01 3.77 3ka7A1 LYS 404 H 0.02 0.15 0.09 -0.55 8.42 8.12 3ka7A1 LYS 404 HA 0.01 -0.03 0.31 -0.75 4.32 3.85 3ka7A1 LYS 404 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 3ka7A1 LYS 404 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 3ka7A1 LYS 404 HG2 0.01 0.01 -0.03 -0.04 1.46 1.42 3ka7A1 LYS 404 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 3ka7A1 LYS 404 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 3ka7A1 LYS 404 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 3ka7A1 LYS 404 HE2 0.01 0.10 -0.06 -0.04 2.99 2.99 3ka7A1 LYS 404 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 3ka7A1 GLY 405 H 0.01 0.06 0.13 -0.55 8.43 8.08 3ka7A1 GLY 405 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 3ka7A1 GLY 405 HA3 0.04 0.16 0.29 -0.51 4.01 3.99 3ka7A1 GLY 406 H 0.01 0.38 -0.46 -0.55 8.43 7.81 3ka7A1 GLY 406 HA2 0.03 0.16 0.66 -0.51 4.01 4.35 3ka7A1 GLY 406 HA3 -0.01 -0.02 0.01 -0.51 4.01 3.49 3ka7A1 ILE 407 H 0.00 0.23 0.11 -0.55 8.25 8.04 3ka7A1 ILE 407 HA -0.07 0.10 0.55 -0.75 4.18 4.01 3ka7A1 ILE 407 HB -0.03 -0.08 0.17 -0.04 1.89 1.91 3ka7A1 ILE 407 HG12 -0.03 -0.00 -0.03 -0.04 1.49 1.39 3ka7A1 ILE 407 HG13 0.02 0.06 0.05 -0.04 1.21 1.30 3ka7A1 ILE 407 HG23 -0.13 0.01 -0.05 -0.04 0.93 0.73 3ka7A1 ILE 407 HD13 0.06 0.03 -0.01 -0.04 0.88 0.91 3ka7A1 GLU 408 H -0.11 0.23 0.21 -0.55 8.60 8.39 3ka7A1 GLU 408 HA -0.13 0.10 0.40 -0.75 4.29 3.90 3ka7A1 GLU 408 HB2 -0.12 0.00 -0.11 -0.04 2.09 1.82 3ka7A1 GLU 408 HB3 -0.14 -0.02 0.17 -0.04 1.99 1.96 3ka7A1 GLU 408 HG2 -0.20 0.03 0.06 -0.04 2.34 2.19 3ka7A1 GLU 408 HG3 -0.26 0.05 0.03 -0.04 2.34 2.11 3ka7A1 VAL 409 H -0.11 0.20 0.21 -0.55 8.24 7.99 3ka7A1 VAL 409 HA -0.19 -0.01 0.37 -0.75 4.13 3.55 3ka7A1 VAL 409 HB -0.38 -0.00 0.10 -0.04 2.12 1.80 3ka7A1 VAL 409 HG13 -0.39 0.00 0.07 -0.04 0.97 0.61 3ka7A1 VAL 409 HG23 -0.14 0.03 0.01 -0.04 0.95 0.81 3ka7A1 GLU 410 H -0.09 0.47 -0.13 -0.55 8.60 8.30 3ka7A1 GLU 410 HA -0.11 -0.03 0.55 -0.75 4.29 3.94 3ka7A1 GLU 410 HB2 -0.05 0.01 0.04 -0.04 2.09 2.06 3ka7A1 GLU 410 HB3 -0.08 0.06 0.08 -0.04 1.99 2.01 3ka7A1 GLU 410 HG2 -0.05 0.04 0.13 -0.04 2.34 2.42 3ka7A1 GLU 410 HG3 -0.02 0.11 0.05 -0.04 2.34 2.44 3ka7A1 GLY 411 H -0.07 0.31 -0.68 -0.55 8.43 7.44 3ka7A1 GLY 411 HA2 -0.04 0.10 0.45 -0.51 4.01 4.02 3ka7A1 GLY 411 HA3 -0.05 0.19 0.18 -0.51 4.01 3.82 3ka7A1 VAL 412 H -0.12 0.32 -0.22 -0.55 8.24 7.67 3ka7A1 VAL 412 HA -0.10 0.08 0.32 -0.75 4.13 3.68 3ka7A1 VAL 412 HB -0.20 0.13 0.11 -0.04 2.12 2.12 3ka7A1 VAL 412 HG13 -0.19 -0.05 -0.17 -0.04 0.97 0.52 3ka7A1 VAL 412 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 3ka7A1 ALA 413 H -0.15 0.55 -0.22 -0.55 8.40 8.04 3ka7A1 ALA 413 HA -0.23 -0.01 0.31 -0.75 4.34 3.66 3ka7A1 ALA 413 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.24 3ka7A1 LEU 414 H -0.05 0.47 -0.14 -0.55 8.37 8.10 3ka7A1 LEU 414 HA 0.02 0.08 0.37 -0.75 4.35 4.06 3ka7A1 LEU 414 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.71 3ka7A1 LEU 414 HB3 0.01 0.00 0.01 -0.04 1.64 1.63 3ka7A1 LEU 414 HG -0.04 0.05 0.05 -0.04 1.64 1.67 3ka7A1 LEU 414 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 3ka7A1 LEU 414 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3ka7A1 GLY 415 H -0.03 0.32 -0.16 -0.55 8.43 8.01 3ka7A1 GLY 415 HA2 0.01 0.00 0.42 -0.51 4.01 3.93 3ka7A1 GLY 415 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 3ka7A1 VAL 416 H -0.05 0.38 -0.12 -0.55 8.24 7.90 3ka7A1 VAL 416 HA -0.01 -0.06 0.25 -0.75 4.13 3.56 3ka7A1 VAL 416 HB -0.12 0.15 0.11 -0.04 2.12 2.22 3ka7A1 VAL 416 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 3ka7A1 VAL 416 HG23 -0.15 -0.00 0.02 -0.04 0.95 0.77 3ka7A1 SER 418 HA 0.00 -0.11 0.33 -0.75 4.49 3.96 3ka7A1 SER 418 HB2 0.02 -0.04 0.12 -0.04 3.95 4.00 3ka7A1 SER 418 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 3ka7A1 VAL 419 H -0.03 0.54 -0.69 -0.55 8.24 7.51 3ka7A1 VAL 419 HA -0.24 -0.08 0.30 -0.75 4.13 3.36 3ka7A1 VAL 419 HB -0.08 0.19 0.11 -0.04 2.12 2.31 3ka7A1 VAL 419 HG13 -0.41 -0.04 0.00 -0.04 0.97 0.48 3ka7A1 VAL 419 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 3ka7A1 GLU 421 HA -0.03 -0.08 0.28 -0.75 4.29 3.70 3ka7A1 GLU 421 HB2 -0.02 0.13 -0.00 -0.04 2.09 2.15 3ka7A1 GLU 421 HB3 -0.01 -0.09 -0.02 -0.04 1.99 1.82 3ka7A1 GLU 421 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.23 3ka7A1 GLU 421 HG3 -0.03 0.03 0.01 -0.04 2.34 2.30 3ka7A1 LYS 422 H -0.08 0.51 -1.25 -0.55 8.42 7.04 3ka7A1 LYS 422 HA -0.01 -0.03 0.31 -0.75 4.32 3.84 3ka7A1 LYS 422 HB2 -0.20 0.19 0.13 -0.04 1.87 1.95 3ka7A1 LYS 422 HB3 -0.01 -0.15 0.08 -0.04 1.79 1.67 3ka7A1 LYS 422 HG2 0.03 -0.11 -0.02 -0.04 1.46 1.32 3ka7A1 LYS 422 HG3 -0.01 0.23 -0.04 -0.04 1.46 1.60 3ka7A1 LYS 422 HD2 0.03 0.03 -0.13 -0.04 1.69 1.59 3ka7A1 LYS 422 HD3 0.18 -0.09 -0.03 -0.04 1.68 1.70 3ka7A1 LYS 422 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.93 3ka7A1 LYS 422 HE3 0.04 0.08 -0.08 -0.04 2.99 2.99