============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 7 0.840 36.972 -16.920 63.100 -99.200 -91.000 TYR 19 0.840 42.402 -3.128 77.438 -99.200 -91.000 PHE 26 1.000 44.281 6.195 76.294 -99.200 -91.000 HIS 46 0.900 46.016 -6.380 65.121 -99.200 -91.000 HIS 52 0.900 42.452 5.276 48.694 -99.200 -91.000 PHE 61 1.000 29.787 14.018 46.993 -99.200 -91.000 TRP 63 1.040 31.458 19.076 53.875 -99.200 -91.000 TRP6 63 1.020 32.010 19.359 56.156 -99.200 -91.000 TRP 69 1.040 47.148 20.612 64.407 -99.200 -91.000 TRP6 69 1.020 46.737 19.102 66.174 -99.200 -91.000 TYR 75 0.840 56.762 23.131 76.814 -99.200 -91.000 PHE 87 1.000 50.517 16.395 72.601 -99.200 -91.000 HIS 93 0.900 46.475 17.941 80.059 -99.200 -91.000 TYR 96 0.840 43.104 20.358 61.831 -99.200 -91.000 HIS 101 0.900 58.315 29.857 72.645 -99.200 -91.000 TYR 111 0.840 43.991 32.481 74.055 -99.200 -91.000 HIS 113 0.900 39.201 26.108 76.238 -99.200 -91.000 TYR 124 0.840 38.329 15.466 71.170 -99.200 -91.000 TYR 128 0.840 38.545 18.674 63.891 -99.200 -91.000 TYR 129 0.840 36.374 21.726 59.221 -99.200 -91.000 TRP 133 1.040 46.409 30.051 71.025 -99.200 -91.000 TRP6 133 1.020 47.030 29.895 73.304 -99.200 -91.000 PHE 135 1.000 48.350 24.587 76.162 -99.200 -91.000 PHE 142 1.000 41.337 27.870 85.914 -99.200 -91.000 TYR 150 0.840 51.270 30.101 84.804 -99.200 -91.000 TYR 165 0.840 39.938 7.425 51.715 -99.200 -91.000 TYR 168 0.840 40.660 -6.517 54.163 -99.200 -91.000 TYR 169 0.840 35.666 -5.309 47.556 -99.200 -91.000 TYR 183 0.840 33.731 8.269 65.086 -99.200 -91.000 HIS 186 0.900 36.351 11.407 68.197 -99.200 -91.000 PHE 201 1.000 41.426 -8.219 66.941 -99.200 -91.000 TYR 213 0.840 24.827 -10.240 50.753 -99.200 -91.000 TYR 215 0.840 30.576 -9.033 54.436 -99.200 -91.000 PHE 217 1.000 35.576 -5.227 56.881 -99.200 -91.000 PHE 219 1.000 39.573 0.342 59.775 -99.200 -91.000 TRP 229 1.040 35.214 5.290 50.506 -99.200 -91.000 TRP6 229 1.020 33.042 4.506 50.068 -99.200 -91.000 TYR 256 0.840 20.174 -0.939 64.188 -99.200 -91.000 PHE 261 1.000 16.087 4.014 53.106 -99.200 -91.000 HIS 275 0.900 14.338 -14.422 69.112 -99.200 -91.000 TYR 280 0.840 16.862 -5.468 72.166 -99.200 -91.000 TYR 281 0.840 16.116 3.061 73.392 -99.200 -91.000 PHE 285 1.000 18.828 9.271 59.828 -99.200 -91.000 PHE 286 1.000 20.046 10.287 66.518 -99.200 -91.000 TRP 288 1.040 21.415 14.755 66.257 -99.200 -91.000 TRP6 288 1.020 19.217 15.404 65.664 -99.200 -91.000 PHE 295 1.000 28.680 6.148 54.825 -99.200 -91.000 TYR 311 0.840 26.763 9.038 68.655 -99.200 -91.000 PHE 313 1.000 30.765 7.662 76.311 -99.200 -91.000 TYR 316 0.840 29.981 12.989 74.263 -99.200 -91.000 HIS 317 0.900 33.199 14.489 72.039 -99.200 -91.000 TYR 325 0.840 33.167 4.292 79.501 -99.200 -91.000 TYR 334 0.840 34.877 -10.924 67.450 -99.200 -91.000 TYR 337 0.840 29.144 -4.206 64.862 -99.200 -91.000 TYR 342 0.840 24.706 -18.071 61.051 -99.200 -91.000 TYR 350 0.840 16.175 -22.184 51.563 -99.200 -91.000 PHE 368 1.000 6.354 -27.576 67.916 -99.200 -91.000 PHE 370 1.000 5.044 -29.653 61.069 -99.200 -91.000 TRP 371 1.040 6.099 -20.929 62.329 -99.200 -91.000 TRP6 371 1.020 4.384 -19.554 61.497 -99.200 -91.000 TYR 386 0.840 11.703 -9.344 62.509 -99.200 -91.000 PHE 391 1.000 18.532 -15.955 60.087 -99.200 -91.000 TYR 396 0.840 21.760 -23.994 62.810 -99.200 -91.000 TYR 402 0.840 19.145 -26.707 49.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9tA1 GLY 0 HA2 0.04 -0.03 0.08 -0.51 4.01 3.59 3k9tA1 GLY 0 HA3 0.03 0.03 0.12 -0.51 4.01 3.68 3k9tA1 GLU 2 HA 0.29 -0.07 0.30 -0.75 4.29 4.06 3k9tA1 GLU 2 HB2 0.12 0.17 -0.11 -0.04 2.09 2.22 3k9tA1 GLU 2 HB3 0.14 -0.06 0.01 -0.04 1.99 2.03 3k9tA1 GLU 2 HG2 0.18 0.06 0.07 -0.04 2.34 2.61 3k9tA1 GLU 2 HG3 0.18 0.01 0.01 -0.04 2.34 2.51 3k9tA1 GLU 3 H 0.11 0.58 0.61 -0.55 8.60 9.35 3k9tA1 GLU 3 HA 0.09 -0.00 0.54 -0.75 4.29 4.17 3k9tA1 GLU 3 HB2 0.11 0.20 0.24 -0.04 2.09 2.60 3k9tA1 GLU 3 HB3 0.14 -0.05 0.11 -0.04 1.99 2.15 3k9tA1 GLU 3 HG2 0.06 -0.10 0.05 -0.04 2.34 2.31 3k9tA1 GLU 3 HG3 0.07 0.15 0.06 -0.04 2.34 2.58 3k9tA1 ILE 4 H 0.17 0.21 -0.29 -0.55 8.25 7.80 3k9tA1 ILE 4 HA 0.33 0.10 0.49 -0.75 4.18 4.35 3k9tA1 ILE 4 HB 0.16 0.06 -0.01 -0.04 1.89 2.06 3k9tA1 ILE 4 HG12 0.05 -0.09 -0.00 -0.04 1.49 1.41 3k9tA1 ILE 4 HG13 0.01 0.05 -0.03 -0.04 1.21 1.20 3k9tA1 ILE 4 HG23 0.19 -0.01 -0.25 -0.04 0.93 0.83 3k9tA1 ILE 4 HD13 0.03 0.03 -0.04 -0.04 0.88 0.85 3k9tA1 ASN 5 H 0.13 0.62 -0.31 -0.55 8.53 8.42 3k9tA1 ASN 5 HA 0.03 0.00 0.26 -0.75 4.76 4.30 3k9tA1 ASN 5 HB2 0.05 0.11 0.11 -0.04 2.88 3.11 3k9tA1 ASN 5 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 3k9tA1 ASN 5 HD21 0.17 -0.02 0.05 -0.04 7.03 7.19 3k9tA1 ASN 5 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 3k9tA1 LYS 6 H 0.03 0.33 -0.30 -0.55 8.42 7.93 3k9tA1 LYS 6 HA -0.03 0.03 0.35 -0.75 4.32 3.92 3k9tA1 LYS 6 HB2 -0.14 -0.03 0.02 -0.04 1.87 1.68 3k9tA1 LYS 6 HB3 -0.06 -0.00 0.06 -0.04 1.79 1.75 3k9tA1 LYS 6 HG2 -0.10 0.29 0.11 -0.04 1.46 1.72 3k9tA1 LYS 6 HG3 -0.59 -0.01 -0.09 -0.04 1.46 0.72 3k9tA1 LYS 6 HD2 -0.21 -0.05 -0.01 -0.04 1.69 1.38 3k9tA1 LYS 6 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.53 3k9tA1 LYS 6 HE2 -0.03 0.11 0.06 -0.04 2.99 3.08 3k9tA1 LYS 6 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 3k9tA1 TYR 7 H 0.11 0.28 -0.27 -0.55 8.29 7.86 3k9tA1 TYR 7 HA 0.12 0.04 0.46 -0.75 4.56 4.41 3k9tA1 TYR 7 HB2 0.04 0.15 0.11 -0.04 3.06 3.32 3k9tA1 TYR 7 HB3 0.14 -0.03 -0.03 -0.04 2.98 3.02 3k9tA1 TYR 7 HD2 0.11 -0.01 0.05 -0.04 7.15 7.26 3k9tA1 TYR 7 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 3k9tA1 ILE 8 H 0.12 0.47 -0.12 -0.55 8.25 8.18 3k9tA1 ILE 8 HA 0.06 0.02 0.44 -0.75 4.18 3.94 3k9tA1 ILE 8 HB 0.01 0.09 0.12 -0.04 1.89 2.07 3k9tA1 ILE 8 HG12 -0.06 0.01 0.03 -0.04 1.49 1.43 3k9tA1 ILE 8 HG13 0.00 0.04 -0.03 -0.04 1.21 1.18 3k9tA1 ILE 8 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3k9tA1 ILE 8 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 3k9tA1 GLN 9 H 0.04 0.62 -0.13 -0.55 8.47 8.45 3k9tA1 GLN 9 HA 0.02 0.02 0.35 -0.75 4.36 4.00 3k9tA1 GLN 9 HB2 0.00 0.08 0.13 -0.04 2.15 2.33 3k9tA1 GLN 9 HB3 0.00 -0.08 0.06 -0.04 2.02 1.97 3k9tA1 GLN 9 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 3k9tA1 GLN 9 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3k9tA1 GLN 9 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.84 3k9tA1 GLN 9 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3k9tA1 ASN 10 H 0.07 0.38 -0.52 -0.55 8.53 7.92 3k9tA1 ASN 10 HA 0.03 0.11 0.91 -0.75 4.76 5.06 3k9tA1 ASN 10 HB2 -0.00 0.11 0.07 -0.04 2.88 3.02 3k9tA1 ASN 10 HB3 0.06 0.06 0.11 -0.04 2.79 2.98 3k9tA1 ASN 10 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 3k9tA1 ASN 10 HD22 0.03 0.08 0.02 -0.04 7.74 7.83 3k9tA1 SER 11 H 0.10 0.47 -0.37 -0.55 8.46 8.11 3k9tA1 SER 11 HA 0.18 0.04 0.22 -0.75 4.49 4.18 3k9tA1 SER 11 HB2 0.31 -0.00 0.14 -0.04 3.95 4.36 3k9tA1 SER 11 HB3 0.22 0.21 0.22 -0.04 3.93 4.54 3k9tA1 SER 12 H 0.03 0.19 -0.21 -0.55 8.46 7.93 3k9tA1 SER 12 HA -0.01 0.06 0.46 -0.75 4.49 4.24 3k9tA1 SER 12 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 3k9tA1 SER 12 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 3k9tA1 GLU 13 H -0.01 0.19 -0.13 -0.55 8.60 8.11 3k9tA1 GLU 13 HA -0.03 0.01 0.50 -0.75 4.29 4.01 3k9tA1 GLU 13 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.14 3k9tA1 GLU 13 HB3 -0.00 0.22 0.16 -0.04 1.99 2.33 3k9tA1 GLU 13 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.12 3k9tA1 GLU 13 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 3k9tA1 THR 14 H -0.05 0.50 -0.13 -0.55 8.28 8.05 3k9tA1 THR 14 HA -0.20 -0.02 0.42 -0.75 4.39 3.84 3k9tA1 THR 14 HB -0.43 0.09 0.05 -0.04 4.32 3.99 3k9tA1 THR 14 HG23 -0.74 -0.01 -0.08 -0.04 1.22 0.36 3k9tA1 GLY 15 H -0.15 0.73 -0.12 -0.55 8.43 8.35 3k9tA1 GLY 15 HA2 -0.21 -0.01 0.34 -0.51 4.01 3.62 3k9tA1 GLY 15 HA3 -0.11 0.13 0.37 -0.51 4.01 3.90 3k9tA1 GLY 16 H -0.10 0.44 -0.26 -0.55 8.43 7.96 3k9tA1 GLY 16 HA2 -0.03 -0.00 0.53 -0.51 4.01 3.99 3k9tA1 GLY 16 HA3 -0.05 0.10 0.34 -0.51 4.01 3.88 3k9tA1 GLU 17 H -0.18 0.41 -0.07 -0.55 8.60 8.21 3k9tA1 GLU 17 HA -0.04 0.00 0.44 -0.75 4.29 3.93 3k9tA1 GLU 17 HB2 -0.44 0.12 0.12 -0.04 2.09 1.84 3k9tA1 GLU 17 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 3k9tA1 GLU 17 HG2 0.03 0.00 0.01 -0.04 2.34 2.33 3k9tA1 GLU 17 HG3 -0.05 0.19 0.04 -0.04 2.34 2.47 3k9tA1 ILE 18 H -0.51 0.65 -0.17 -0.55 8.25 7.68 3k9tA1 ILE 18 HA -0.61 0.07 0.40 -0.75 4.18 3.28 3k9tA1 ILE 18 HB -0.29 0.09 0.10 -0.04 1.89 1.74 3k9tA1 ILE 18 HG12 -0.72 0.03 -0.07 -0.04 1.49 0.68 3k9tA1 ILE 18 HG13 -1.06 0.15 -0.01 -0.04 1.21 0.24 3k9tA1 ILE 18 HG23 -0.14 -0.02 -0.22 -0.04 0.93 0.51 3k9tA1 ILE 18 HD13 -0.40 -0.02 -0.17 -0.04 0.88 0.25 3k9tA1 TYR 19 H -0.05 0.52 -0.21 -0.55 8.29 8.01 3k9tA1 TYR 19 HA -0.09 0.01 0.35 -0.75 4.56 4.08 3k9tA1 TYR 19 HB2 -0.10 0.03 0.12 -0.04 3.06 3.06 3k9tA1 TYR 19 HB3 -0.09 0.16 0.21 -0.04 2.98 3.22 3k9tA1 TYR 19 HD2 -0.06 0.05 -0.07 -0.04 7.15 7.02 3k9tA1 TYR 19 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.78 3k9tA1 ASN 20 H -0.00 0.45 -0.15 -0.55 8.53 8.28 3k9tA1 ASN 20 HA -0.15 -0.01 0.40 -0.75 4.76 4.24 3k9tA1 ASN 20 HB2 0.02 0.11 0.14 -0.04 2.88 3.10 3k9tA1 ASN 20 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 3k9tA1 ASN 20 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 3k9tA1 ASN 20 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.72 3k9tA1 LEU 21 H -0.07 0.44 -0.26 -0.55 8.37 7.94 3k9tA1 LEU 21 HA 0.02 0.05 0.51 -0.75 4.35 4.17 3k9tA1 LEU 21 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 3k9tA1 LEU 21 HB3 -0.04 0.15 0.15 -0.04 1.64 1.86 3k9tA1 LEU 21 HG -0.03 -0.04 -0.19 -0.04 1.64 1.34 3k9tA1 LEU 21 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3k9tA1 LEU 21 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.63 3k9tA1 ILE 22 H -0.16 0.45 -0.14 -0.55 8.25 7.85 3k9tA1 ILE 22 HA -0.04 0.01 0.40 -0.75 4.18 3.80 3k9tA1 ILE 22 HB -0.30 0.18 0.19 -0.04 1.89 1.92 3k9tA1 ILE 22 HG12 -0.02 -0.04 -0.22 -0.04 1.49 1.17 3k9tA1 ILE 22 HG13 -0.07 0.11 0.02 -0.04 1.21 1.23 3k9tA1 ILE 22 HG23 -0.07 -0.03 -0.19 -0.04 0.93 0.60 3k9tA1 ILE 22 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.61 3k9tA1 GLU 23 H -0.44 0.64 -0.06 -0.55 8.60 8.19 3k9tA1 GLU 23 HA -0.17 -0.04 0.33 -0.75 4.29 3.66 3k9tA1 GLU 23 HB2 -0.67 0.00 0.08 -0.04 2.09 1.47 3k9tA1 GLU 23 HB3 -0.21 0.12 0.13 -0.04 1.99 1.99 3k9tA1 GLU 23 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.18 3k9tA1 GLU 23 HG3 -0.09 -0.07 0.04 -0.04 2.34 2.18 3k9tA1 GLU 24 H -0.06 0.52 -0.18 -0.55 8.60 8.34 3k9tA1 GLU 24 HA 0.02 -0.02 0.47 -0.75 4.29 4.00 3k9tA1 GLU 24 HB2 0.02 -0.01 0.14 -0.04 2.09 2.19 3k9tA1 GLU 24 HB3 0.02 0.10 0.15 -0.04 1.99 2.22 3k9tA1 GLU 24 HG2 0.03 0.03 -0.19 -0.04 2.34 2.16 3k9tA1 GLU 24 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 3k9tA1 LEU 25 H 0.01 0.54 -0.20 -0.55 8.37 8.18 3k9tA1 LEU 25 HA 0.03 0.03 0.50 -0.75 4.35 4.15 3k9tA1 LEU 25 HB2 0.04 0.06 0.15 -0.04 1.64 1.84 3k9tA1 LEU 25 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 3k9tA1 LEU 25 HG 0.01 0.11 0.01 -0.04 1.64 1.73 3k9tA1 LEU 25 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 3k9tA1 LEU 25 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3k9tA1 PHE 26 H 0.16 0.34 -0.37 -0.55 8.34 7.91 3k9tA1 PHE 26 HA -0.00 -0.03 0.13 -0.75 4.62 3.96 3k9tA1 PHE 26 HB2 -0.04 0.03 0.07 -0.04 3.15 3.17 3k9tA1 PHE 26 HB3 -0.02 0.13 0.17 -0.04 3.06 3.30 3k9tA1 PHE 26 HD2 0.01 0.05 -0.07 -0.04 7.28 7.22 3k9tA1 PHE 26 HE2 0.03 0.10 -0.29 -0.04 7.38 7.17 3k9tA1 PHE 26 HZ 0.02 0.01 0.02 -0.04 7.32 7.34 3k9tA1 PRO 27 HA -0.24 -0.02 0.32 -0.51 4.44 3.99 3k9tA1 PRO 27 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.15 3k9tA1 PRO 27 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.02 3k9tA1 PRO 27 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 3k9tA1 PRO 27 HG3 0.14 -0.05 0.07 -0.04 2.03 2.15 3k9tA1 PRO 27 HD2 0.05 0.29 -0.29 -0.04 3.68 3.68 3k9tA1 PRO 27 HD3 0.19 0.22 0.07 -0.04 3.65 4.08 3k9tA1 ILE 28 H -0.05 0.46 -0.37 -0.55 8.25 7.75 3k9tA1 ILE 28 HA -0.02 -0.05 0.40 -0.75 4.18 3.76 3k9tA1 ILE 28 HB 0.00 0.24 0.07 -0.04 1.89 2.16 3k9tA1 ILE 28 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.34 3k9tA1 ILE 28 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.10 3k9tA1 ILE 28 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.69 3k9tA1 ILE 28 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 3k9tA1 CYS 29 H 0.03 0.09 0.15 -0.55 8.50 8.23 3k9tA1 CYS 29 HA 0.06 0.11 0.69 -0.75 4.58 4.69 3k9tA1 CYS 29 HB2 0.14 0.05 0.15 -0.04 2.97 3.27 3k9tA1 CYS 29 HB3 0.16 -0.09 0.26 -0.04 2.97 3.26 3k9tA1 ARG 30 H 0.08 0.36 0.01 -0.55 8.46 8.36 3k9tA1 ARG 30 HA 0.15 -0.14 0.55 -0.75 4.34 4.14 3k9tA1 ARG 30 HB2 0.13 0.10 -0.48 -0.04 1.90 1.61 3k9tA1 ARG 30 HB3 0.16 0.09 -0.07 -0.04 1.80 1.94 3k9tA1 ARG 30 HG2 0.10 -0.08 -0.17 -0.04 1.67 1.48 3k9tA1 ARG 30 HG3 0.08 -0.09 -0.26 -0.04 1.67 1.36 3k9tA1 ARG 30 HD2 0.12 0.07 -0.07 -0.04 3.22 3.30 3k9tA1 ARG 30 HD3 0.08 -0.12 -0.02 -0.04 3.22 3.12 3k9tA1 SER 31 H 0.23 0.19 0.21 -0.55 8.46 8.53 3k9tA1 SER 31 HA 0.30 0.27 0.46 -0.75 4.49 4.76 3k9tA1 SER 31 HB2 0.65 0.12 0.04 -0.04 3.95 4.71 3k9tA1 SER 31 HB3 0.55 0.14 0.17 -0.04 3.93 4.75 3k9tA1 ILE 32 H -0.02 0.15 0.19 -0.55 8.25 8.02 3k9tA1 ILE 32 HA 0.02 0.01 0.61 -0.75 4.18 4.06 3k9tA1 ILE 32 HB -0.17 -0.01 0.15 -0.04 1.89 1.82 3k9tA1 ILE 32 HG12 -1.10 -0.01 0.12 -0.04 1.49 0.46 3k9tA1 ILE 32 HG13 -0.13 0.06 -0.06 -0.04 1.21 1.04 3k9tA1 ILE 32 HG23 -0.55 -0.02 0.07 -0.04 0.93 0.39 3k9tA1 ILE 32 HD13 -0.75 0.01 0.02 -0.04 0.88 0.12 3k9tA1 THR 33 H 0.29 0.16 -0.09 -0.55 8.28 8.08 3k9tA1 THR 33 HA 0.14 0.11 0.67 -0.75 4.39 4.56 3k9tA1 THR 33 HB 0.14 0.05 0.24 -0.04 4.32 4.71 3k9tA1 THR 33 HG23 0.17 0.01 -0.21 -0.04 1.22 1.15 3k9tA1 GLY 34 H 0.09 0.18 0.24 -0.55 8.43 8.40 3k9tA1 GLY 34 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 3k9tA1 GLY 34 HA3 0.07 0.32 0.86 -0.51 4.01 4.75 3k9tA1 ASN 35 H -0.04 0.22 0.24 -0.55 8.53 8.40 3k9tA1 ASN 35 HA 0.01 0.09 0.46 -0.75 4.76 4.56 3k9tA1 ASN 35 HB2 -0.05 0.03 0.16 -0.04 2.88 2.98 3k9tA1 ASN 35 HB3 -0.02 0.07 0.11 -0.04 2.79 2.91 3k9tA1 ASN 35 HD21 -0.04 0.02 0.01 -0.04 7.03 6.97 3k9tA1 ASN 35 HD22 -0.06 0.03 0.04 -0.04 7.74 7.70 3k9tA1 GLY 36 H 0.03 0.13 -0.23 -0.55 8.43 7.81 3k9tA1 GLY 36 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 3k9tA1 GLY 36 HA3 0.06 0.31 0.05 -0.51 4.01 3.92 3k9tA1 VAL 37 H 0.08 0.13 -0.24 -0.55 8.24 7.66 3k9tA1 VAL 37 HA 0.09 0.14 0.40 -0.75 4.13 4.00 3k9tA1 VAL 37 HB 0.09 0.05 0.02 -0.04 2.12 2.23 3k9tA1 VAL 37 HG13 0.11 0.02 -0.12 -0.04 0.97 0.94 3k9tA1 VAL 37 HG23 0.14 0.01 -0.14 -0.04 0.95 0.91 3k9tA1 ARG 38 H 0.04 0.21 -0.23 -0.55 8.46 7.93 3k9tA1 ARG 38 HA 0.02 0.06 0.34 -0.75 4.34 4.01 3k9tA1 ARG 38 HB2 0.01 -0.01 0.14 -0.04 1.90 2.00 3k9tA1 ARG 38 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 3k9tA1 ARG 38 HG2 0.02 0.02 -0.03 -0.04 1.67 1.63 3k9tA1 ARG 38 HG3 0.03 0.02 -0.00 -0.04 1.67 1.68 3k9tA1 ARG 38 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 3k9tA1 ARG 38 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 3k9tA1 LYS 39 H 0.02 0.51 -0.16 -0.55 8.42 8.23 3k9tA1 LYS 39 HA -0.00 0.00 0.37 -0.75 4.32 3.94 3k9tA1 LYS 39 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 3k9tA1 LYS 39 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 3k9tA1 THR 40 H 0.02 0.32 -0.54 -0.55 8.28 7.54 3k9tA1 THR 40 HA 0.01 0.00 0.26 -0.75 4.39 3.91 3k9tA1 THR 40 HB 0.04 0.17 0.18 -0.04 4.32 4.67 3k9tA1 THR 40 HG23 0.03 -0.03 0.05 -0.04 1.22 1.23 3k9tA1 ASP 42 HA -0.04 -0.09 0.28 -0.75 4.63 4.03 3k9tA1 ASP 42 HB2 -0.01 0.16 0.06 -0.04 2.71 2.88 3k9tA1 ASP 42 HB3 -0.02 -0.07 -0.06 -0.04 2.70 2.50 3k9tA1 ILE 43 H -0.02 0.53 -0.83 -0.55 8.25 7.38 3k9tA1 ILE 43 HA 0.00 0.00 0.40 -0.75 4.18 3.83 3k9tA1 ILE 43 HB 0.01 0.10 0.10 -0.04 1.89 2.05 3k9tA1 ILE 43 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.35 3k9tA1 ILE 43 HG13 0.00 0.07 -0.02 -0.04 1.21 1.22 3k9tA1 ILE 43 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81 3k9tA1 ILE 43 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3k9tA1 ILE 44 H -0.06 0.65 0.28 -0.55 8.25 8.57 3k9tA1 ILE 44 HA -0.06 0.01 0.37 -0.75 4.18 3.75 3k9tA1 ILE 44 HB -0.25 0.03 -0.07 -0.04 1.89 1.56 3k9tA1 ILE 44 HG12 -0.21 -0.05 -0.03 -0.04 1.49 1.16 3k9tA1 ILE 44 HG13 -0.12 0.14 0.08 -0.04 1.21 1.27 3k9tA1 ILE 44 HG23 -0.49 -0.01 -0.17 -0.04 0.93 0.22 3k9tA1 ILE 44 HD13 -0.39 -0.03 -0.06 -0.04 0.88 0.36 3k9tA1 ARG 45 H -0.08 0.19 -0.51 -0.55 8.46 7.51 3k9tA1 ARG 45 HA -0.13 0.47 0.41 -0.75 4.34 4.34 3k9tA1 ARG 45 HB2 -0.07 0.08 0.05 -0.04 1.90 1.92 3k9tA1 ARG 45 HB3 -0.08 -0.05 0.10 -0.04 1.80 1.72 3k9tA1 ARG 45 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.55 3k9tA1 ARG 45 HG3 -0.11 -0.06 -0.14 -0.04 1.67 1.32 3k9tA1 ARG 45 HD2 -0.05 -0.02 0.07 -0.04 3.22 3.17 3k9tA1 ARG 45 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.11 3k9tA1 LYS 46 H -0.04 0.43 -0.49 -0.55 8.42 7.76 3k9tA1 LYS 46 HA -0.13 0.05 0.72 -0.75 4.32 4.20 3k9tA1 LYS 46 HB2 -0.11 0.22 0.12 -0.04 1.87 2.06 3k9tA1 LYS 46 HB3 -0.23 -0.11 0.10 -0.04 1.79 1.51 3k9tA1 LYS 46 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 3k9tA1 LYS 46 HG3 -0.05 0.17 0.05 -0.04 1.46 1.59 3k9tA1 LYS 46 HD2 -0.08 -0.05 0.02 -0.04 1.69 1.53 3k9tA1 LYS 46 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.51 3k9tA1 LYS 46 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3k9tA1 LYS 46 HE3 -0.01 0.08 0.04 -0.04 2.99 3.06 3k9tA1 HIS 47 H -0.03 0.50 -0.17 -0.55 8.41 8.17 3k9tA1 HIS 47 HA -0.18 0.13 0.90 -0.75 4.63 4.73 3k9tA1 HIS 47 HB2 -0.23 0.13 0.11 -0.04 3.26 3.23 3k9tA1 HIS 47 HB3 -0.39 -0.07 -0.07 -0.04 3.20 2.62 3k9tA1 HIS 47 HD2 -0.08 0.26 -0.04 -0.04 6.97 7.06 3k9tA1 HIS 47 HE1 0.12 -0.07 -0.06 -0.04 7.75 7.69 3k9tA1 ILE 48 H -0.14 0.48 0.21 -0.55 8.25 8.25 3k9tA1 ILE 48 HA -0.27 0.19 0.72 -0.75 4.18 4.06 3k9tA1 ILE 48 HB -0.68 0.06 0.03 -0.04 1.89 1.25 3k9tA1 ILE 48 HG12 -0.23 -0.04 -0.07 -0.04 1.49 1.11 3k9tA1 ILE 48 HG13 -0.29 0.01 -0.36 -0.04 1.21 0.53 3k9tA1 ILE 48 HG23 -0.26 -0.02 -0.23 -0.04 0.93 0.38 3k9tA1 ILE 48 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.57 3k9tA1 PRO 49 HA -0.14 0.11 0.64 -0.51 4.44 4.53 3k9tA1 PRO 49 HB2 -0.06 -0.02 -0.02 -0.04 2.28 2.14 3k9tA1 PRO 49 HB3 -0.05 0.01 0.10 -0.04 2.02 2.03 3k9tA1 PRO 49 HG2 -0.08 0.03 0.06 -0.04 2.03 2.00 3k9tA1 PRO 49 HG3 -0.13 0.05 0.04 -0.04 2.03 1.95 3k9tA1 PRO 49 HD2 -1.24 0.06 0.16 -0.04 3.68 2.62 3k9tA1 PRO 49 HD3 -0.39 0.17 0.17 -0.04 3.65 3.56 3k9tA1 LEU 50 H -0.06 0.25 0.20 -0.55 8.37 8.21 3k9tA1 LEU 50 HA 0.11 0.22 0.36 -0.75 4.35 4.29 3k9tA1 LEU 50 HB2 -0.05 -0.03 -0.09 -0.04 1.64 1.43 3k9tA1 LEU 50 HB3 0.05 -0.07 -0.14 -0.04 1.64 1.44 3k9tA1 LEU 50 HG -0.18 0.12 -0.46 -0.04 1.64 1.08 3k9tA1 LEU 50 HD13 -0.23 -0.03 -0.20 -0.04 0.93 0.44 3k9tA1 LEU 50 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.65 3k9tA1 GLU 51 H 0.18 0.77 0.32 -0.55 8.60 9.32 3k9tA1 GLU 51 HA -0.00 0.13 0.94 -0.75 4.29 4.60 3k9tA1 GLU 51 HB2 0.09 -0.00 0.11 -0.04 2.09 2.24 3k9tA1 GLU 51 HB3 0.18 0.00 0.17 -0.04 1.99 2.30 3k9tA1 GLU 51 HG2 -0.41 0.02 -0.32 -0.04 2.34 1.58 3k9tA1 GLU 51 HG3 -0.14 0.01 0.07 -0.04 2.34 2.23 3k9tA1 ILE 52 H -0.08 0.18 0.11 -0.55 8.25 7.90 3k9tA1 ILE 52 HA -0.01 0.22 0.93 -0.75 4.18 4.57 3k9tA1 ILE 52 HB -0.06 -0.04 0.10 -0.04 1.89 1.86 3k9tA1 ILE 52 HG12 -0.03 -0.01 -0.20 -0.04 1.49 1.21 3k9tA1 ILE 52 HG13 -0.03 0.05 -0.06 -0.04 1.21 1.13 3k9tA1 ILE 52 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3k9tA1 ILE 52 HD13 0.00 0.01 -0.17 -0.04 0.88 0.69 3k9tA1 HIS 53 H -0.12 0.85 0.42 -0.55 8.41 9.02 3k9tA1 HIS 53 HA -0.15 0.13 0.88 -0.75 4.63 4.75 3k9tA1 HIS 53 HB2 -1.47 0.00 0.09 -0.04 3.26 1.85 3k9tA1 HIS 53 HB3 -0.44 -0.03 -0.05 -0.04 3.20 2.64 3k9tA1 HIS 53 HD2 -0.10 0.12 -0.21 -0.04 6.97 6.74 3k9tA1 HIS 53 HE1 0.05 -0.01 -0.07 -0.04 7.75 7.68 3k9tA1 GLU 54 H -0.00 0.23 0.07 -0.55 8.60 8.36 3k9tA1 GLU 54 HA 0.04 0.32 0.74 -0.75 4.29 4.63 3k9tA1 GLU 54 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3k9tA1 GLU 54 HB3 0.03 -0.05 -0.13 -0.04 1.99 1.79 3k9tA1 GLU 54 HG2 -0.01 -0.00 -0.58 -0.04 2.34 1.71 3k9tA1 GLU 54 HG3 -0.00 -0.01 -0.16 -0.04 2.34 2.13 3k9tA1 VAL 55 H 0.10 0.62 0.19 -0.55 8.24 8.60 3k9tA1 VAL 55 HA 0.07 0.13 0.87 -0.75 4.13 4.45 3k9tA1 VAL 55 HB 0.13 -0.03 0.11 -0.04 2.12 2.29 3k9tA1 VAL 55 HG13 0.07 0.03 -0.06 -0.04 0.97 0.97 3k9tA1 VAL 55 HG23 0.20 0.02 -0.13 -0.04 0.95 1.00 3k9tA1 LYS 56 H 0.05 0.14 0.15 -0.55 8.42 8.21 3k9tA1 LYS 56 HA 0.05 0.16 0.51 -0.75 4.32 4.29 3k9tA1 LYS 56 HB2 0.04 -0.07 0.14 -0.04 1.87 1.94 3k9tA1 LYS 56 HB3 0.04 0.17 -0.01 -0.04 1.79 1.95 3k9tA1 LYS 56 HG2 0.03 0.07 0.07 -0.04 1.46 1.60 3k9tA1 LYS 56 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 3k9tA1 SER 57 H 0.06 0.42 0.20 -0.55 8.46 8.60 3k9tA1 SER 57 HA 0.09 0.20 0.39 -0.75 4.49 4.42 3k9tA1 SER 57 HB2 0.06 -0.10 0.14 -0.04 3.95 4.01 3k9tA1 SER 57 HB3 0.09 0.04 -0.16 -0.04 3.93 3.85 3k9tA1 GLY 58 H 0.09 0.82 0.25 -0.55 8.43 9.04 3k9tA1 GLY 58 HA2 0.07 -0.02 0.28 -0.51 4.01 3.82 3k9tA1 GLY 58 HA3 0.05 0.09 0.62 -0.51 4.01 4.26 3k9tA1 THR 59 H 0.06 0.46 -0.19 -0.55 8.28 8.07 3k9tA1 THR 59 HA 0.03 0.02 0.45 -0.75 4.39 4.14 3k9tA1 THR 59 HB 0.05 -0.06 0.04 -0.04 4.32 4.31 3k9tA1 THR 59 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 3k9tA1 LYS 60 H 0.02 0.12 0.20 -0.55 8.42 8.20 3k9tA1 LYS 60 HA 0.06 0.22 0.71 -0.75 4.32 4.56 3k9tA1 LYS 60 HB2 0.02 -0.08 0.19 -0.04 1.87 1.97 3k9tA1 LYS 60 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 3k9tA1 LYS 60 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.41 3k9tA1 LYS 60 HG3 0.03 -0.07 -0.00 -0.04 1.46 1.37 3k9tA1 VAL 61 H 0.10 0.72 0.07 -0.55 8.24 8.57 3k9tA1 VAL 61 HA -0.18 0.10 0.77 -0.75 4.13 4.07 3k9tA1 VAL 61 HB -0.12 -0.01 -0.23 -0.04 2.12 1.72 3k9tA1 VAL 61 HG13 -0.05 0.00 -0.29 -0.04 0.97 0.60 3k9tA1 VAL 61 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.82 3k9tA1 PHE 62 H -0.27 0.18 0.01 -0.55 8.34 7.71 3k9tA1 PHE 62 HA 0.05 0.06 0.27 -0.75 4.62 4.24 3k9tA1 PHE 62 HB2 0.10 0.06 0.17 -0.04 3.15 3.44 3k9tA1 PHE 62 HB3 0.08 -0.03 0.20 -0.04 3.06 3.27 3k9tA1 PHE 62 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.20 3k9tA1 PHE 62 HE2 -0.02 -0.00 -0.10 -0.04 7.38 7.21 3k9tA1 PHE 62 HZ -0.04 0.09 -0.20 -0.04 7.32 7.13 3k9tA1 ASP 63 H 0.40 0.09 0.18 -0.55 8.40 8.52 3k9tA1 ASP 63 HA 0.10 0.09 0.26 -0.75 4.63 4.33 3k9tA1 ASP 63 HB2 0.12 -0.04 0.09 -0.04 2.71 2.85 3k9tA1 ASP 63 HB3 0.14 -0.01 0.01 -0.04 2.70 2.80 3k9tA1 TRP 64 H 0.49 0.45 -0.35 -0.55 7.97 8.01 3k9tA1 TRP 64 HA -0.03 0.14 0.70 -0.75 4.62 4.67 3k9tA1 TRP 64 HB2 0.01 0.13 0.02 -0.04 3.23 3.35 3k9tA1 TRP 64 HB3 -0.02 0.00 -0.00 -0.04 3.23 3.17 3k9tA1 TRP 64 HD1 0.04 -0.11 -0.04 -0.04 7.22 7.07 3k9tA1 TRP 64 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 3k9tA1 TRP 64 HE3 -0.13 0.07 -0.01 -0.04 7.59 7.48 3k9tA1 TRP 64 HZ2 -0.05 0.00 -0.06 -0.04 7.44 7.30 3k9tA1 TRP 64 HZ3 -0.35 -0.01 -0.02 -0.04 7.13 6.71 3k9tA1 TRP 64 HH2 -0.08 -0.01 -0.04 -0.04 7.19 7.01 3k9tA1 THR 65 H 0.17 0.17 0.13 -0.55 8.28 8.20 3k9tA1 THR 65 HA 0.11 0.28 0.85 -0.75 4.39 4.88 3k9tA1 THR 65 HB 0.08 -0.05 0.01 -0.04 4.32 4.31 3k9tA1 THR 65 HG23 0.08 0.05 -0.27 -0.04 1.22 1.04 3k9tA1 VAL 66 H 0.11 0.83 0.12 -0.55 8.24 8.75 3k9tA1 VAL 66 HA 0.16 0.04 0.41 -0.75 4.13 3.99 3k9tA1 VAL 66 HB 0.09 -0.11 0.23 -0.04 2.12 2.29 3k9tA1 VAL 66 HG13 0.11 0.05 -0.22 -0.04 0.97 0.87 3k9tA1 VAL 66 HG23 0.09 0.02 -0.05 -0.04 0.95 0.97 3k9tA1 PRO 67 HA 0.19 0.05 0.34 -0.51 4.44 4.51 3k9tA1 PRO 67 HB2 0.23 0.19 0.08 -0.04 2.28 2.74 3k9tA1 PRO 67 HB3 0.23 0.02 0.13 -0.04 2.02 2.36 3k9tA1 PRO 67 HG2 0.15 0.04 -0.06 -0.04 2.03 2.12 3k9tA1 PRO 67 HG3 0.05 -0.04 0.05 -0.04 2.03 2.05 3k9tA1 PRO 67 HD2 0.15 0.03 0.14 -0.04 3.68 3.97 3k9tA1 PRO 67 HD3 0.26 0.16 0.25 -0.04 3.65 4.27 3k9tA1 LYS 68 H 0.19 0.12 0.10 -0.55 8.42 8.27 3k9tA1 LYS 68 HA 0.11 -0.05 0.53 -0.75 4.32 4.16 3k9tA1 LYS 68 HB2 0.16 0.03 -0.08 -0.04 1.87 1.94 3k9tA1 LYS 68 HB3 0.09 0.09 -0.26 -0.04 1.79 1.66 3k9tA1 LYS 68 HG2 0.09 -0.06 -0.15 -0.04 1.46 1.30 3k9tA1 LYS 68 HG3 0.11 0.00 -0.03 -0.04 1.46 1.51 3k9tA1 LYS 68 HD2 0.09 0.06 -0.13 -0.04 1.69 1.67 3k9tA1 LYS 68 HD3 0.07 -0.02 -0.26 -0.04 1.68 1.43 3k9tA1 LYS 68 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 3k9tA1 LYS 68 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 3k9tA1 GLU 69 H 0.08 0.57 0.27 -0.55 8.60 8.96 3k9tA1 GLU 69 HA 0.14 0.08 0.68 -0.75 4.29 4.43 3k9tA1 GLU 69 HB2 0.07 -0.11 0.11 -0.04 2.09 2.13 3k9tA1 GLU 69 HB3 0.04 0.10 0.07 -0.04 1.99 2.15 3k9tA1 GLU 69 HG2 0.00 0.05 -0.33 -0.04 2.34 2.02 3k9tA1 GLU 69 HG3 0.07 -0.07 0.09 -0.04 2.34 2.39 3k9tA1 TRP 70 H 0.09 0.11 0.13 -0.55 7.97 7.75 3k9tA1 TRP 70 HA -0.28 0.42 1.05 -0.75 4.62 5.06 3k9tA1 TRP 70 HB2 -1.56 0.05 -0.02 -0.04 3.23 1.66 3k9tA1 TRP 70 HB3 -0.60 -0.08 0.08 -0.04 3.23 2.59 3k9tA1 TRP 70 HD1 -0.29 0.06 -0.11 -0.04 7.22 6.84 3k9tA1 TRP 70 HE1 -0.12 0.50 -0.17 -0.04 10.20 10.37 3k9tA1 TRP 70 HE3 0.04 0.00 -0.08 -0.04 7.59 7.51 3k9tA1 TRP 70 HZ2 -0.09 0.08 -0.05 -0.04 7.44 7.34 3k9tA1 TRP 70 HZ3 0.12 0.17 -0.09 -0.04 7.13 7.30 3k9tA1 TRP 70 HH2 0.05 0.14 -0.09 -0.04 7.19 7.25 3k9tA1 ASN 71 H -0.74 0.60 0.40 -0.55 8.53 8.25 3k9tA1 ASN 71 HA -0.58 0.10 0.77 -0.75 4.76 4.29 3k9tA1 ASN 71 HB2 -0.27 0.02 -0.00 -0.04 2.88 2.58 3k9tA1 ASN 71 HB3 -0.28 0.04 0.03 -0.04 2.79 2.53 3k9tA1 ASN 71 HD21 -0.06 -0.05 -0.11 -0.04 7.03 6.77 3k9tA1 ASN 71 HD22 -0.11 0.05 -0.29 -0.04 7.74 7.35 3k9tA1 ILE 72 H -0.48 0.26 0.19 -0.55 8.25 7.67 3k9tA1 ILE 72 HA -0.50 0.18 0.96 -0.75 4.18 4.07 3k9tA1 ILE 72 HB -1.08 0.05 -0.20 -0.04 1.89 0.62 3k9tA1 ILE 72 HG12 -0.96 -0.03 -0.33 -0.04 1.49 0.13 3k9tA1 ILE 72 HG13 -0.48 0.09 -0.07 -0.04 1.21 0.72 3k9tA1 ILE 72 HG23 -0.40 0.00 -0.02 -0.04 0.93 0.47 3k9tA1 ILE 72 HD13 -0.30 0.01 -0.13 -0.04 0.88 0.42 3k9tA1 LYS 73 H -0.26 0.65 0.36 -0.55 8.42 8.61 3k9tA1 LYS 73 HA -0.08 0.13 0.85 -0.75 4.32 4.47 3k9tA1 LYS 73 HB2 -0.12 0.05 0.21 -0.04 1.87 1.97 3k9tA1 LYS 73 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 3k9tA1 LYS 73 HG2 -0.08 0.01 0.01 -0.04 1.46 1.36 3k9tA1 LYS 73 HG3 -0.14 -0.05 -0.10 -0.04 1.46 1.13 3k9tA1 LYS 73 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 3k9tA1 LYS 73 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 3k9tA1 LYS 73 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 3k9tA1 LYS 73 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81 3k9tA1 ASP 74 H -0.22 0.38 0.33 -0.55 8.40 8.34 3k9tA1 ASP 74 HA 0.03 0.13 0.64 -0.75 4.63 4.68 3k9tA1 ASP 74 HB2 0.05 0.06 -0.36 -0.04 2.71 2.42 3k9tA1 ASP 74 HB3 0.05 -0.05 -0.07 -0.04 2.70 2.59 3k9tA1 ALA 75 H 0.19 0.26 0.24 -0.55 8.40 8.54 3k9tA1 ALA 75 HA -0.09 0.22 0.55 -0.75 4.34 4.26 3k9tA1 ALA 75 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 3k9tA1 TYR 76 H -0.07 0.88 0.43 -0.55 8.29 8.98 3k9tA1 TYR 76 HA 0.11 0.09 0.39 -0.75 4.56 4.39 3k9tA1 TYR 76 HB2 0.00 0.07 0.14 -0.04 3.06 3.23 3k9tA1 TYR 76 HB3 0.07 0.01 0.31 -0.04 2.98 3.33 3k9tA1 TYR 76 HD2 0.02 -0.01 -0.31 -0.04 7.15 6.81 3k9tA1 TYR 76 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 3k9tA1 VAL 77 H -0.08 0.41 0.29 -0.55 8.24 8.32 3k9tA1 VAL 77 HA -0.12 0.31 0.93 -0.75 4.13 4.50 3k9tA1 VAL 77 HB -0.29 -0.11 0.13 -0.04 2.12 1.82 3k9tA1 VAL 77 HG13 -0.25 -0.00 -0.20 -0.04 0.97 0.48 3k9tA1 VAL 77 HG23 -0.86 0.01 -0.10 -0.04 0.95 -0.04 3k9tA1 ARG 78 H 0.14 0.84 0.30 -0.55 8.46 9.19 3k9tA1 ARG 78 HA 0.10 0.17 0.92 -0.75 4.34 4.79 3k9tA1 ARG 78 HB2 0.24 -0.03 -0.15 -0.04 1.90 1.92 3k9tA1 ARG 78 HB3 0.16 -0.07 0.06 -0.04 1.80 1.91 3k9tA1 ARG 78 HG2 0.04 0.06 -0.33 -0.04 1.67 1.40 3k9tA1 ARG 78 HG3 0.00 0.01 -0.44 -0.04 1.67 1.21 3k9tA1 ARG 78 HD2 0.10 -0.07 -0.08 -0.04 3.22 3.14 3k9tA1 ARG 78 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 3k9tA1 ASN 79 H 0.10 0.51 0.18 -0.55 8.53 8.77 3k9tA1 ASN 79 HA -0.11 0.24 0.82 -0.75 4.76 4.95 3k9tA1 ASN 79 HB2 -0.16 -0.05 0.18 -0.04 2.88 2.81 3k9tA1 ASN 79 HB3 0.21 0.09 0.08 -0.04 2.79 3.13 3k9tA1 ASN 79 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 3k9tA1 ASN 79 HD22 0.06 0.08 0.04 -0.04 7.74 7.88 3k9tA1 SER 80 H -0.19 0.17 0.23 -0.55 8.46 8.14 3k9tA1 SER 80 HA -0.05 0.14 0.40 -0.75 4.49 4.23 3k9tA1 SER 80 HB2 -0.07 0.02 -0.01 -0.04 3.95 3.86 3k9tA1 SER 80 HB3 -0.06 0.04 0.15 -0.04 3.93 4.01 3k9tA1 LYS 81 H -0.05 0.04 -0.14 -0.55 8.42 7.71 3k9tA1 LYS 81 HA -0.02 0.14 0.52 -0.75 4.32 4.21 3k9tA1 LYS 81 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.75 3k9tA1 LYS 81 HB3 -0.01 0.06 0.14 -0.04 1.79 1.93 3k9tA1 GLY 82 H -0.01 0.44 -0.69 -0.55 8.43 7.63 3k9tA1 GLY 82 HA2 -0.00 0.06 0.24 -0.51 4.01 3.79 3k9tA1 GLY 82 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 3k9tA1 GLU 83 H 0.00 -0.02 -0.29 -0.55 8.60 7.75 3k9tA1 GLU 83 HA -0.01 0.13 0.48 -0.75 4.29 4.14 3k9tA1 GLU 83 HB2 0.02 -0.11 0.06 -0.04 2.09 2.02 3k9tA1 GLU 83 HB3 0.01 0.09 -0.16 -0.04 1.99 1.89 3k9tA1 GLU 83 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 3k9tA1 GLU 83 HG3 -0.00 0.04 -0.14 -0.04 2.34 2.20 3k9tA1 LYS 84 H -0.03 0.19 0.17 -0.55 8.42 8.20 3k9tA1 LYS 84 HA 0.03 0.14 0.63 -0.75 4.32 4.37 3k9tA1 LYS 84 HB2 -0.04 -0.03 0.20 -0.04 1.87 1.96 3k9tA1 LYS 84 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 3k9tA1 LYS 84 HG2 -0.19 0.00 -0.01 -0.04 1.46 1.22 3k9tA1 LYS 84 HG3 -0.17 0.03 0.07 -0.04 1.46 1.35 3k9tA1 LYS 84 HD2 -0.15 0.00 0.06 -0.04 1.69 1.56 3k9tA1 LYS 84 HD3 -0.11 -0.04 0.07 -0.04 1.68 1.55 3k9tA1 LYS 84 HE2 -1.46 -0.02 -0.02 -0.04 2.99 1.45 3k9tA1 LYS 84 HE3 -0.67 0.03 -0.00 -0.04 2.99 2.30 3k9tA1 VAL 85 H 0.04 0.34 0.44 -0.55 8.24 8.51 3k9tA1 VAL 85 HA 0.00 0.04 0.37 -0.75 4.13 3.79 3k9tA1 VAL 85 HB -0.02 0.02 0.05 -0.04 2.12 2.13 3k9tA1 VAL 85 HG13 0.09 0.02 0.01 -0.04 0.97 1.06 3k9tA1 VAL 85 HG23 -0.07 0.02 -0.12 -0.04 0.95 0.74 3k9tA1 ILE 86 H -0.06 0.36 0.05 -0.55 8.25 8.06 3k9tA1 ILE 86 HA -0.21 0.19 0.62 -0.75 4.18 4.02 3k9tA1 ILE 86 HB -0.25 -0.17 0.07 -0.04 1.89 1.49 3k9tA1 ILE 86 HG12 -0.08 0.10 -0.03 -0.04 1.49 1.44 3k9tA1 ILE 86 HG13 -0.16 -0.11 -0.33 -0.04 1.21 0.57 3k9tA1 ILE 86 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 3k9tA1 ILE 86 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 3k9tA1 ASP 87 H -0.26 0.25 0.05 -0.55 8.40 7.89 3k9tA1 ASP 87 HA 0.19 0.19 1.00 -0.75 4.63 5.25 3k9tA1 ASP 87 HB2 0.03 0.12 -0.15 -0.04 2.71 2.68 3k9tA1 ASP 87 HB3 0.05 0.00 0.12 -0.04 2.70 2.84 3k9tA1 PHE 88 H 0.42 0.58 0.24 -0.55 8.34 9.03 3k9tA1 PHE 88 HA 0.26 0.19 0.43 -0.75 4.62 4.74 3k9tA1 PHE 88 HB2 0.21 0.02 0.12 -0.04 3.15 3.46 3k9tA1 PHE 88 HB3 0.16 -0.11 0.23 -0.04 3.06 3.29 3k9tA1 PHE 88 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.27 3k9tA1 PHE 88 HE2 0.07 0.11 -0.05 -0.04 7.38 7.47 3k9tA1 PHE 88 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 3k9tA1 LYS 89 H 0.24 0.06 -0.13 -0.55 8.42 8.03 3k9tA1 LYS 89 HA -0.05 0.13 0.44 -0.75 4.32 4.08 3k9tA1 LYS 89 HB2 0.08 -0.05 0.02 -0.04 1.87 1.89 3k9tA1 LYS 89 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 3k9tA1 LYS 89 HG2 0.14 0.09 0.07 -0.04 1.46 1.72 3k9tA1 LYS 89 HG3 0.23 -0.10 0.10 -0.04 1.46 1.65 3k9tA1 GLU 90 H 0.11 0.30 -0.37 -0.55 8.60 8.10 3k9tA1 GLU 90 HA 0.05 0.10 0.74 -0.75 4.29 4.43 3k9tA1 GLU 90 HB2 0.19 0.13 0.15 -0.04 2.09 2.53 3k9tA1 GLU 90 HB3 0.13 -0.04 0.05 -0.04 1.99 2.09 3k9tA1 GLU 90 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 3k9tA1 GLU 90 HG3 0.07 -0.09 0.01 -0.04 2.34 2.29 3k9tA1 ASN 91 H 0.14 0.33 -0.04 -0.55 8.53 8.42 3k9tA1 ASN 91 HA -0.09 0.13 0.53 -0.75 4.76 4.57 3k9tA1 ASN 91 HB2 -0.01 0.10 -0.19 -0.04 2.88 2.73 3k9tA1 ASN 91 HB3 -0.38 -0.09 0.08 -0.04 2.79 2.35 3k9tA1 ASN 91 HD21 0.02 0.04 0.07 -0.04 7.03 7.12 3k9tA1 ASN 91 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 3k9tA1 ASN 92 H -0.23 0.24 0.15 -0.55 8.53 8.14 3k9tA1 ASN 92 HA -0.33 0.11 0.60 -0.75 4.76 4.38 3k9tA1 ASN 92 HB2 0.06 -0.01 0.18 -0.04 2.88 3.07 3k9tA1 ASN 92 HB3 -0.63 0.09 0.10 -0.04 2.79 2.31 3k9tA1 ASN 92 HD21 -0.18 0.21 -0.35 -0.04 7.03 6.67 3k9tA1 ASN 92 HD22 -0.17 0.07 -0.15 -0.04 7.74 7.45 3k9tA1 LEU 93 H -0.09 0.02 -0.36 -0.55 8.37 7.40 3k9tA1 LEU 93 HA 0.10 0.20 0.60 -0.75 4.35 4.50 3k9tA1 LEU 93 HB2 -0.09 -0.07 -0.07 -0.04 1.64 1.38 3k9tA1 LEU 93 HB3 0.02 0.08 -0.15 -0.04 1.64 1.56 3k9tA1 LEU 93 HG -0.08 -0.01 -0.02 -0.04 1.64 1.49 3k9tA1 LEU 93 HD13 0.00 0.01 -0.25 -0.04 0.93 0.65 3k9tA1 LEU 93 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 3k9tA1 HIS 94 H 0.03 0.30 -0.30 -0.55 8.41 7.90 3k9tA1 HIS 94 HA 0.19 0.14 0.50 -0.75 4.63 4.71 3k9tA1 HIS 94 HB2 0.27 0.10 0.01 -0.04 3.26 3.61 3k9tA1 HIS 94 HB3 0.37 -0.10 0.01 -0.04 3.20 3.44 3k9tA1 HIS 94 HD2 0.11 0.14 0.09 -0.04 6.97 7.26 3k9tA1 HIS 94 HE1 0.11 -0.13 0.06 -0.04 7.75 7.74 3k9tA1 VAL 95 H 0.29 0.35 -0.47 -0.55 8.24 7.87 3k9tA1 VAL 95 HA -0.08 0.35 0.94 -0.75 4.13 4.60 3k9tA1 VAL 95 HB 0.33 0.05 0.06 -0.04 2.12 2.52 3k9tA1 VAL 95 HG13 0.04 0.01 0.05 -0.04 0.97 1.03 3k9tA1 VAL 95 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.79 3k9tA1 SER 97 HA -0.56 -0.07 0.07 -0.75 4.49 3.17 3k9tA1 SER 97 HB2 0.01 0.16 0.30 -0.04 3.95 4.38 3k9tA1 SER 97 HB3 -0.25 -0.20 0.17 -0.04 3.93 3.61 3k9tA1 TYR 98 H -3.23 0.12 0.05 -0.55 8.29 4.68 3k9tA1 TYR 98 HA -2.55 -0.02 0.23 -0.75 4.56 1.46 3k9tA1 TYR 98 HB2 -0.41 -0.01 -0.22 -0.04 3.06 2.37 3k9tA1 TYR 98 HB3 -0.36 0.19 0.18 -0.04 2.98 2.95 3k9tA1 TYR 98 HD2 -0.22 0.04 -0.01 -0.04 7.15 6.92 3k9tA1 TYR 98 HE2 0.03 -0.08 0.04 -0.04 6.85 6.79 3k9tA1 SER 99 H -0.47 0.01 -0.20 -0.55 8.46 7.26 3k9tA1 SER 99 HA 0.03 0.21 0.42 -0.75 4.49 4.40 3k9tA1 SER 99 HB2 0.17 -0.09 0.10 -0.04 3.95 4.10 3k9tA1 SER 99 HB3 0.14 0.13 0.04 -0.04 3.93 4.19 3k9tA1 VAL 100 H 0.15 0.60 0.41 -0.55 8.24 8.85 3k9tA1 VAL 100 HA 0.12 0.02 0.48 -0.75 4.13 3.99 3k9tA1 VAL 100 HB 0.07 0.03 0.09 -0.04 2.12 2.27 3k9tA1 VAL 100 HG13 0.10 -0.01 0.14 -0.04 0.97 1.17 3k9tA1 VAL 100 HG23 0.20 0.06 -0.16 -0.04 0.95 1.01 3k9tA1 PRO 101 HA -0.10 0.18 0.68 -0.51 4.44 4.69 3k9tA1 PRO 101 HB2 -0.08 -0.03 0.07 -0.04 2.28 2.20 3k9tA1 PRO 101 HB3 -0.08 0.05 0.30 -0.04 2.02 2.24 3k9tA1 PRO 101 HG2 -0.03 -0.02 0.14 -0.04 2.03 2.07 3k9tA1 PRO 101 HG3 -0.03 0.05 0.13 -0.04 2.03 2.14 3k9tA1 PRO 101 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 3k9tA1 PRO 101 HD3 0.04 0.08 0.03 -0.04 3.65 3.77 3k9tA1 VAL 102 H -0.24 0.41 0.42 -0.55 8.24 8.28 3k9tA1 VAL 102 HA -0.27 0.13 0.74 -0.75 4.13 3.97 3k9tA1 VAL 102 HB -0.79 -0.00 0.02 -0.04 2.12 1.30 3k9tA1 VAL 102 HG13 -1.31 0.05 -0.32 -0.04 0.97 -0.65 3k9tA1 VAL 102 HG23 -0.90 -0.03 -0.28 -0.04 0.95 -0.30 3k9tA1 HIS 103 H -0.12 0.22 0.05 -0.55 8.41 8.02 3k9tA1 HIS 103 HA -0.19 0.27 0.83 -0.75 4.63 4.80 3k9tA1 HIS 103 HB2 -0.13 0.02 -0.08 -0.04 3.26 3.03 3k9tA1 HIS 103 HB3 -0.10 -0.02 0.15 -0.04 3.20 3.18 3k9tA1 HIS 103 HD2 -0.05 -0.01 -0.02 -0.04 6.97 6.84 3k9tA1 HIS 103 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.56 3k9tA1 LYS 104 H 0.03 0.61 0.32 -0.55 8.42 8.83 3k9tA1 LYS 104 HA -0.11 0.14 0.93 -0.75 4.32 4.52 3k9tA1 LYS 104 HB2 -0.07 -0.01 -0.02 -0.04 1.87 1.73 3k9tA1 LYS 104 HB3 -0.03 0.09 0.07 -0.04 1.79 1.88 3k9tA1 LYS 104 HG2 -0.11 0.16 -0.29 -0.04 1.46 1.18 3k9tA1 LYS 104 HG3 -0.23 -0.09 -0.26 -0.04 1.46 0.84 3k9tA1 LYS 104 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 3k9tA1 LYS 104 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 3k9tA1 LYS 104 HE2 -0.16 -0.04 -0.04 -0.04 2.99 2.71 3k9tA1 LYS 104 HE3 -0.12 0.02 -0.07 -0.04 2.99 2.78 3k9tA1 THR 105 H -0.04 0.21 0.13 -0.55 8.28 8.04 3k9tA1 THR 105 HA 0.04 0.47 0.86 -0.75 4.39 5.00 3k9tA1 THR 105 HB -0.01 -0.02 0.11 -0.04 4.32 4.35 3k9tA1 THR 105 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 3k9tA1 THR 107 HA 0.09 0.35 0.53 -0.75 4.39 4.61 3k9tA1 THR 107 HB 0.05 -0.03 0.19 -0.04 4.32 4.49 3k9tA1 THR 107 HG23 0.03 0.02 0.08 -0.04 1.22 1.31 3k9tA1 LEU 108 H 0.15 0.11 0.29 -0.55 8.37 8.37 3k9tA1 LEU 108 HA 0.12 0.09 0.38 -0.75 4.35 4.19 3k9tA1 LEU 108 HB2 0.24 0.17 0.27 -0.04 1.64 2.28 3k9tA1 LEU 108 HB3 0.07 -0.10 0.15 -0.04 1.64 1.72 3k9tA1 LEU 108 HG -0.03 -0.04 -0.18 -0.04 1.64 1.35 3k9tA1 LEU 108 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 3k9tA1 LEU 108 HD23 -0.07 0.05 -0.37 -0.04 0.89 0.46 3k9tA1 ASP 109 H 0.07 0.05 -0.12 -0.55 8.40 7.85 3k9tA1 ASP 109 HA 0.05 0.10 0.37 -0.75 4.63 4.39 3k9tA1 ASP 109 HB2 0.05 -0.01 0.03 -0.04 2.71 2.74 3k9tA1 ASP 109 HB3 0.04 0.06 0.03 -0.04 2.70 2.78 3k9tA1 GLU 110 H 0.09 0.21 -0.33 -0.55 8.60 8.02 3k9tA1 GLU 110 HA 0.11 0.09 0.59 -0.75 4.29 4.32 3k9tA1 GLU 110 HB2 0.14 0.07 -0.10 -0.04 2.09 2.16 3k9tA1 GLU 110 HB3 0.12 -0.04 0.07 -0.04 1.99 2.10 3k9tA1 GLU 110 HG2 0.07 -0.15 0.01 -0.04 2.34 2.23 3k9tA1 GLU 110 HG3 0.09 0.21 0.15 -0.04 2.34 2.75 3k9tA1 LEU 111 H 0.13 0.42 -0.09 -0.55 8.37 8.28 3k9tA1 LEU 111 HA 0.26 0.04 0.46 -0.75 4.35 4.36 3k9tA1 LEU 111 HB2 0.11 0.02 -0.00 -0.04 1.64 1.73 3k9tA1 LEU 111 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 3k9tA1 LEU 111 HG 0.05 0.01 -0.22 -0.04 1.64 1.44 3k9tA1 LEU 111 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.02 3k9tA1 LEU 111 HD23 -0.26 -0.02 -0.13 -0.04 0.89 0.43 3k9tA1 LYS 112 H 0.09 0.54 -0.06 -0.55 8.42 8.44 3k9tA1 LYS 112 HA 0.14 -0.05 0.20 -0.75 4.32 3.85 3k9tA1 LYS 112 HB2 0.07 0.10 0.08 -0.04 1.87 2.08 3k9tA1 LYS 112 HB3 0.09 -0.03 -0.04 -0.04 1.79 1.76 3k9tA1 LYS 112 HG2 0.22 -0.04 -0.02 -0.04 1.46 1.58 3k9tA1 LYS 112 HG3 0.05 0.18 -0.06 -0.04 1.46 1.59 3k9tA1 LYS 112 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 3k9tA1 LYS 112 HD3 0.22 -0.01 -0.05 -0.04 1.68 1.80 3k9tA1 LYS 112 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 3k9tA1 LYS 112 HE3 0.02 -0.10 -0.16 -0.04 2.99 2.70 3k9tA1 PRO 113 HA -0.20 0.05 0.43 -0.51 4.44 4.20 3k9tA1 PRO 113 HB2 -0.54 0.04 -0.02 -0.04 2.28 1.72 3k9tA1 PRO 113 HB3 -0.24 -0.05 0.10 -0.04 2.02 1.78 3k9tA1 PRO 113 HG2 -0.05 0.03 0.04 -0.04 2.03 2.01 3k9tA1 PRO 113 HG3 -0.06 -0.04 0.04 -0.04 2.03 1.92 3k9tA1 PRO 113 HD2 0.12 0.36 -0.59 -0.04 3.68 3.53 3k9tA1 PRO 113 HD3 0.04 0.14 -0.25 -0.04 3.65 3.54 3k9tA1 TYR 114 H 0.04 0.60 -0.16 -0.55 8.29 8.21 3k9tA1 TYR 114 HA -0.26 0.13 0.76 -0.75 4.56 4.42 3k9tA1 TYR 114 HB2 -0.35 0.05 0.05 -0.04 3.06 2.77 3k9tA1 TYR 114 HB3 -0.88 -0.06 0.16 -0.04 2.98 2.16 3k9tA1 TYR 114 HD2 -0.78 0.25 0.11 -0.04 7.15 6.69 3k9tA1 TYR 114 HE2 -0.27 -0.01 0.01 -0.04 6.85 6.55 3k9tA1 LEU 115 H -0.10 0.45 -0.27 -0.55 8.37 7.90 3k9tA1 LEU 115 HA 0.19 0.22 0.81 -0.75 4.35 4.82 3k9tA1 LEU 115 HB2 0.13 0.09 0.05 -0.04 1.64 1.86 3k9tA1 LEU 115 HB3 0.20 -0.08 -0.07 -0.04 1.64 1.65 3k9tA1 LEU 115 HG 0.12 0.11 -0.37 -0.04 1.64 1.46 3k9tA1 LEU 115 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.78 3k9tA1 LEU 115 HD23 0.16 -0.00 -0.19 -0.04 0.89 0.81 3k9tA1 HIS 116 H 0.20 0.45 0.35 -0.55 8.41 8.86 3k9tA1 HIS 116 HA -0.07 0.08 0.85 -0.75 4.63 4.74 3k9tA1 HIS 116 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.25 3k9tA1 HIS 116 HB3 -0.05 -0.02 -0.01 -0.04 3.20 3.07 3k9tA1 HIS 116 HD2 -0.10 -0.08 -0.05 -0.04 6.97 6.70 3k9tA1 HIS 116 HE1 -0.12 0.03 -0.10 -0.04 7.75 7.51 3k9tA1 THR 117 H -0.08 0.18 0.16 -0.55 8.28 8.00 3k9tA1 THR 117 HA 0.03 0.39 0.90 -0.75 4.39 4.95 3k9tA1 THR 117 HB -0.05 -0.22 0.04 -0.04 4.32 4.05 3k9tA1 THR 117 HG23 -0.09 0.06 -0.36 -0.04 1.22 0.79 3k9tA1 ILE 118 H -0.01 0.17 0.06 -0.55 8.25 7.92 3k9tA1 ILE 118 HA -0.02 0.24 0.78 -0.75 4.18 4.42 3k9tA1 ILE 118 HB 0.01 0.04 0.17 -0.04 1.89 2.07 3k9tA1 ILE 118 HG12 -0.01 0.07 -0.05 -0.04 1.49 1.46 3k9tA1 ILE 118 HG13 0.01 0.02 -0.52 -0.04 1.21 0.67 3k9tA1 ILE 118 HG23 -0.00 -0.05 -0.04 -0.04 0.93 0.80 3k9tA1 ILE 118 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.61 3k9tA1 PRO 119 HA -0.03 0.04 0.36 -0.51 4.44 4.30 3k9tA1 PRO 119 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 3k9tA1 PRO 119 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 3k9tA1 PRO 119 HG2 -0.06 0.09 0.03 -0.04 2.03 2.05 3k9tA1 PRO 119 HG3 -0.10 0.06 -0.00 -0.04 2.03 1.95 3k9tA1 PRO 119 HD2 -0.04 0.14 0.13 -0.04 3.68 3.86 3k9tA1 PRO 119 HD3 -0.07 0.23 -0.33 -0.04 3.65 3.44 3k9tA1 GLY 120 H -0.01 0.12 -0.28 -0.55 8.43 7.72 3k9tA1 GLY 120 HA2 -0.00 0.11 0.47 -0.51 4.01 4.09 3k9tA1 GLY 120 HA3 -0.00 0.04 0.24 -0.51 4.01 3.78 3k9tA1 ASN 121 H 0.00 0.49 -0.51 -0.55 8.53 7.97 3k9tA1 ASN 121 HA 0.02 0.13 0.70 -0.75 4.76 4.86 3k9tA1 ASN 121 HB2 0.01 0.00 0.13 -0.04 2.88 2.99 3k9tA1 ASN 121 HB3 0.02 -0.06 0.10 -0.04 2.79 2.81 3k9tA1 ASN 121 HD21 0.01 0.05 -0.17 -0.04 7.03 6.88 3k9tA1 ASN 121 HD22 0.01 -0.11 -0.31 -0.04 7.74 7.29 3k9tA1 LYS 122 H 0.02 0.25 0.00 -0.55 8.42 8.14 3k9tA1 LYS 122 HA 0.02 0.08 0.21 -0.75 4.32 3.88 3k9tA1 LYS 122 HB2 0.03 0.04 0.09 -0.04 1.87 1.98 3k9tA1 LYS 122 HB3 0.04 -0.09 0.14 -0.04 1.79 1.84 3k9tA1 LYS 122 HG2 0.01 0.10 0.08 -0.04 1.46 1.61 3k9tA1 LYS 122 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 3k9tA1 LYS 122 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 3k9tA1 LYS 122 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 3k9tA1 LYS 122 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 3k9tA1 LYS 122 HE3 0.02 -0.04 0.01 -0.04 2.99 2.95 3k9tA1 ASP 123 H 0.03 0.10 -0.74 -0.55 8.40 7.24 3k9tA1 ASP 123 HA 0.05 0.10 0.83 -0.75 4.63 4.86 3k9tA1 ASP 123 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 3k9tA1 ASP 123 HB3 0.04 -0.00 -0.04 -0.04 2.70 2.66 3k9tA1 ARG 124 H 0.04 0.52 0.17 -0.55 8.46 8.63 3k9tA1 ARG 124 HA 0.04 0.16 0.91 -0.75 4.34 4.69 3k9tA1 ARG 124 HB2 0.02 0.09 0.11 -0.04 1.90 2.09 3k9tA1 ARG 124 HB3 0.02 0.00 -0.05 -0.04 1.80 1.74 3k9tA1 ARG 124 HG2 0.03 0.02 -0.10 -0.04 1.67 1.58 3k9tA1 ARG 124 HG3 0.03 -0.10 -0.15 -0.04 1.67 1.41 3k9tA1 ARG 124 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 3k9tA1 ARG 124 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3k9tA1 ILE 125 H 0.03 0.04 0.14 -0.55 8.25 7.91 3k9tA1 ILE 125 HA 0.06 0.25 0.60 -0.75 4.18 4.34 3k9tA1 ILE 125 HB -0.04 -0.10 0.04 -0.04 1.89 1.74 3k9tA1 ILE 125 HG12 0.09 -0.04 -0.19 -0.04 1.49 1.30 3k9tA1 ILE 125 HG13 0.03 -0.08 -0.18 -0.04 1.21 0.94 3k9tA1 ILE 125 HG23 -0.05 0.06 -0.42 -0.04 0.93 0.48 3k9tA1 ILE 125 HD13 -0.27 0.01 -0.05 -0.04 0.88 0.54 3k9tA1 PRO 126 HA 0.02 0.15 0.80 -0.51 4.44 4.89 3k9tA1 PRO 126 HB2 -0.03 0.09 -0.19 -0.04 2.28 2.11 3k9tA1 PRO 126 HB3 -0.00 -0.03 -0.07 -0.04 2.02 1.88 3k9tA1 PRO 126 HG2 0.06 0.07 -0.12 -0.04 2.03 2.00 3k9tA1 PRO 126 HG3 0.04 0.01 -0.39 -0.04 2.03 1.65 3k9tA1 PRO 126 HD2 0.09 0.06 0.20 -0.04 3.68 3.98 3k9tA1 PRO 126 HD3 0.05 0.13 0.05 -0.04 3.65 3.84 3k9tA1 TYR 127 H 0.06 0.65 0.26 -0.55 8.29 8.71 3k9tA1 TYR 127 HA -0.11 0.19 0.75 -0.75 4.56 4.64 3k9tA1 TYR 127 HB2 -0.11 -0.04 -0.10 -0.04 3.06 2.77 3k9tA1 TYR 127 HB3 -0.21 -0.02 0.11 -0.04 2.98 2.82 3k9tA1 TYR 127 HD2 -0.52 -0.00 0.01 -0.04 7.15 6.60 3k9tA1 TYR 127 HE2 -0.51 -0.01 -0.03 -0.04 6.85 6.27 3k9tA1 LEU 128 H -0.26 0.37 0.05 -0.55 8.37 7.99 3k9tA1 LEU 128 HA -0.55 0.08 0.80 -0.75 4.35 3.93 3k9tA1 LEU 128 HB2 -0.34 0.04 -0.17 -0.04 1.64 1.13 3k9tA1 LEU 128 HB3 -0.40 0.01 -0.06 -0.04 1.64 1.15 3k9tA1 LEU 128 HG -0.22 -0.05 -0.64 -0.04 1.64 0.69 3k9tA1 LEU 128 HD13 -0.50 0.00 -0.18 -0.04 0.93 0.21 3k9tA1 LEU 128 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 3k9tA1 THR 129 H -0.54 0.16 0.16 -0.55 8.28 7.52 3k9tA1 THR 129 HA -0.54 0.48 0.88 -0.75 4.39 4.46 3k9tA1 THR 129 HB -1.48 -0.07 0.08 -0.04 4.32 2.81 3k9tA1 THR 129 HG23 -0.72 0.01 -0.20 -0.04 1.22 0.27 3k9tA1 SER 130 H -0.54 0.57 0.06 -0.55 8.46 8.00 3k9tA1 SER 130 HA -0.31 0.00 0.58 -0.75 4.49 4.01 3k9tA1 SER 130 HB2 -0.22 0.04 -0.21 -0.04 3.95 3.52 3k9tA1 SER 130 HB3 -0.18 0.07 -0.00 -0.04 3.93 3.78 3k9tA1 TYR 131 H -0.58 0.09 0.02 -0.55 8.29 7.27 3k9tA1 TYR 131 HA -0.91 0.12 0.30 -0.75 4.56 3.32 3k9tA1 TYR 131 HB2 -1.04 -0.03 0.10 -0.04 3.06 2.05 3k9tA1 TYR 131 HB3 -1.49 0.02 0.05 -0.04 2.98 1.51 3k9tA1 TYR 131 HD2 -0.67 0.04 -0.04 -0.04 7.15 6.44 3k9tA1 TYR 131 HE2 -0.15 0.01 -0.01 -0.04 6.85 6.66 3k9tA1 TYR 132 H -0.06 -0.03 -0.13 -0.55 8.29 7.53 3k9tA1 TYR 132 HA 0.03 0.25 0.72 -0.75 4.56 4.80 3k9tA1 TYR 132 HB2 -0.02 -0.01 0.00 -0.04 3.06 2.99 3k9tA1 TYR 132 HB3 -0.02 0.03 0.06 -0.04 2.98 3.01 3k9tA1 TYR 132 HD2 0.07 0.03 -0.03 -0.04 7.15 7.18 3k9tA1 TYR 132 HE2 0.22 0.02 0.00 -0.04 6.85 7.05 3k9tA1 LYS 133 H 0.01 0.08 -0.08 -0.55 8.42 7.88 3k9tA1 LYS 133 HA 0.04 0.12 0.73 -0.75 4.32 4.46 3k9tA1 GLU 134 H 0.05 0.07 0.07 -0.55 8.60 8.24 3k9tA1 GLU 134 HA 0.06 0.17 0.59 -0.75 4.29 4.36 3k9tA1 GLU 134 HB2 0.06 -0.06 0.14 -0.04 2.09 2.19 3k9tA1 GLU 134 HB3 0.09 0.02 0.01 -0.04 1.99 2.07 3k9tA1 GLU 134 HG2 0.08 0.07 0.05 -0.04 2.34 2.51 3k9tA1 GLU 134 HG3 0.07 -0.02 0.00 -0.04 2.34 2.35 3k9tA1 ASN 135 H 0.09 0.32 0.30 -0.55 8.53 8.70 3k9tA1 ASN 135 HA 0.12 0.05 0.52 -0.75 4.76 4.69 3k9tA1 ASN 135 HB2 -0.01 0.10 -0.65 -0.04 2.88 2.28 3k9tA1 ASN 135 HB3 -0.04 0.03 -0.18 -0.04 2.79 2.56 3k9tA1 ASN 135 HD21 -0.11 0.03 -0.05 -0.04 7.03 6.85 3k9tA1 ASN 135 HD22 -0.11 -0.02 -0.10 -0.04 7.74 7.47 3k9tA1 TRP 136 H -0.04 0.30 0.16 -0.55 7.97 7.84 3k9tA1 TRP 136 HA -0.05 0.05 0.40 -0.75 4.62 4.26 3k9tA1 TRP 136 HB2 -0.06 0.02 0.07 -0.04 3.23 3.22 3k9tA1 TRP 136 HB3 -0.01 0.08 0.01 -0.04 3.23 3.28 3k9tA1 TRP 136 HD1 0.02 -0.04 -0.19 -0.04 7.22 6.97 3k9tA1 TRP 136 HE1 -0.22 -0.02 -0.07 -0.04 10.20 9.85 3k9tA1 TRP 136 HE3 -0.01 0.04 -0.34 -0.04 7.59 7.25 3k9tA1 TRP 136 HZ2 -0.82 -0.01 -0.08 -0.04 7.44 6.49 3k9tA1 TRP 136 HZ3 0.39 -0.02 -0.19 -0.04 7.13 7.27 3k9tA1 TRP 136 HH2 -0.21 -0.02 -0.11 -0.04 7.19 6.81 3k9tA1 GLY 137 H 0.10 0.21 0.16 -0.55 8.43 8.35 3k9tA1 GLY 137 HA2 0.08 0.23 0.73 -0.51 4.01 4.54 3k9tA1 GLY 137 HA3 0.00 0.04 0.25 -0.51 4.01 3.80 3k9tA1 PHE 138 H 0.42 0.72 0.34 -0.55 8.34 9.26 3k9tA1 PHE 138 HA 0.22 0.39 1.05 -0.75 4.62 5.53 3k9tA1 PHE 138 HB2 0.21 -0.04 0.04 -0.04 3.15 3.32 3k9tA1 PHE 138 HB3 0.19 0.01 -0.02 -0.04 3.06 3.20 3k9tA1 PHE 138 HD2 0.34 0.06 -0.14 -0.04 7.28 7.50 3k9tA1 PHE 138 HE2 0.15 -0.09 -0.26 -0.04 7.38 7.14 3k9tA1 PHE 138 HZ -0.03 0.11 -0.16 -0.04 7.32 7.19 3k9tA1 SER 139 H 0.32 0.49 0.21 -0.55 8.46 8.94 3k9tA1 SER 139 HA 0.24 0.21 1.08 -0.75 4.49 5.27 3k9tA1 SER 139 HB2 0.15 0.13 0.15 -0.04 3.95 4.34 3k9tA1 SER 139 HB3 0.12 -0.13 0.05 -0.04 3.93 3.92 3k9tA1 LEU 140 H 0.18 0.71 0.38 -0.55 8.37 9.09 3k9tA1 LEU 140 HA 0.33 0.04 0.46 -0.75 4.35 4.44 3k9tA1 LEU 140 HB2 0.18 -0.10 0.13 -0.04 1.64 1.80 3k9tA1 LEU 140 HB3 0.21 0.10 -0.11 -0.04 1.64 1.79 3k9tA1 LEU 140 HG 0.22 0.05 -0.34 -0.04 1.64 1.53 3k9tA1 LEU 140 HD13 0.15 -0.02 -0.19 -0.04 0.93 0.82 3k9tA1 LEU 140 HD23 0.25 0.03 -0.22 -0.04 0.89 0.91 3k9tA1 THR 141 H 0.17 0.10 0.09 -0.55 8.28 8.10 3k9tA1 THR 141 HA 0.08 0.37 0.48 -0.75 4.39 4.56 3k9tA1 THR 141 HB 0.07 0.19 0.15 -0.04 4.32 4.69 3k9tA1 THR 141 HG23 0.09 0.02 -0.33 -0.04 1.22 0.96 3k9tA1 GLN 142 H 0.05 0.19 0.16 -0.55 8.47 8.33 3k9tA1 GLN 142 HA 0.05 0.10 0.50 -0.75 4.36 4.26 3k9tA1 GLN 142 HB2 -0.01 -0.02 -0.05 -0.04 2.15 2.03 3k9tA1 GLN 142 HB3 0.03 -0.03 0.17 -0.04 2.02 2.15 3k9tA1 GLN 142 HG2 -0.00 0.06 0.01 -0.04 2.40 2.43 3k9tA1 GLN 142 HG3 0.05 0.00 -0.13 -0.04 2.39 2.27 3k9tA1 GLN 142 HE21 -0.20 0.05 -0.04 -0.04 6.97 6.74 3k9tA1 GLN 142 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.71 3k9tA1 ASN 143 H 0.07 0.64 0.08 -0.55 8.53 8.78 3k9tA1 ASN 143 HA 0.07 0.05 0.30 -0.75 4.76 4.43 3k9tA1 ASN 143 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 3k9tA1 ASN 143 HB3 0.05 0.02 -0.01 -0.04 2.79 2.81 3k9tA1 ASN 143 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 3k9tA1 ASN 143 HD22 0.04 0.02 -0.10 -0.04 7.74 7.66 3k9tA1 LYS 144 H 0.10 0.05 -0.34 -0.55 8.42 7.68 3k9tA1 LYS 144 HA 0.06 0.08 0.44 -0.75 4.32 4.14 3k9tA1 LYS 144 HB2 0.08 -0.02 0.07 -0.04 1.87 1.95 3k9tA1 LYS 144 HB3 0.11 -0.04 0.10 -0.04 1.79 1.93 3k9tA1 PHE 145 H 0.23 0.57 -0.15 -0.55 8.34 8.44 3k9tA1 PHE 145 HA -0.00 0.02 0.44 -0.75 4.62 4.33 3k9tA1 PHE 145 HB2 0.02 0.04 -0.00 -0.04 3.15 3.17 3k9tA1 PHE 145 HB3 0.01 0.08 0.16 -0.04 3.06 3.28 3k9tA1 PHE 145 HD2 -0.00 0.01 -0.23 -0.04 7.28 7.02 3k9tA1 PHE 145 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.23 3k9tA1 PHE 145 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.17 3k9tA1 ASP 146 H 0.22 0.63 -0.15 -0.55 8.40 8.55 3k9tA1 ASP 146 HA 0.14 0.01 0.30 -0.75 4.63 4.33 3k9tA1 ASP 146 HB2 0.09 0.13 0.06 -0.04 2.71 2.95 3k9tA1 ASP 146 HB3 0.08 -0.06 0.04 -0.04 2.70 2.71 3k9tA1 GLU 147 H 0.03 0.25 -0.59 -0.55 8.60 7.74 3k9tA1 GLU 147 HA 0.00 0.08 0.71 -0.75 4.29 4.34 3k9tA1 GLU 147 HB2 0.02 0.08 0.12 -0.04 2.09 2.28 3k9tA1 GLU 147 HB3 0.01 -0.09 0.12 -0.04 1.99 2.00 3k9tA1 LEU 148 H -0.13 0.57 -0.26 -0.55 8.37 8.00 3k9tA1 LEU 148 HA -0.02 -0.02 0.52 -0.75 4.35 4.08 3k9tA1 LEU 148 HB2 -0.41 0.20 0.14 -0.04 1.64 1.53 3k9tA1 LEU 148 HB3 -0.17 -0.05 -0.08 -0.04 1.64 1.30 3k9tA1 LEU 148 HG -0.14 0.19 0.02 -0.04 1.64 1.68 3k9tA1 LEU 148 HD13 -0.38 -0.02 -0.05 -0.04 0.93 0.44 3k9tA1 LEU 148 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.65 3k9tA1 CYS 149 H 0.12 0.04 0.13 -0.55 8.50 8.24 3k9tA1 CYS 149 HA 0.01 0.18 0.67 -0.75 4.58 4.69 3k9tA1 CYS 149 HB2 0.03 -0.11 0.03 -0.04 2.97 2.87 3k9tA1 CYS 149 HB3 -0.01 0.21 0.05 -0.04 2.97 3.19 3k9tA1 ASP 150 H 0.01 0.14 0.17 -0.55 8.40 8.18 3k9tA1 ASP 150 HA 0.05 -0.02 0.69 -0.75 4.63 4.59 3k9tA1 ASP 150 HB2 -0.00 0.02 0.20 -0.04 2.71 2.88 3k9tA1 ASP 150 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 3k9tA1 ASP 151 H 0.01 0.12 0.30 -0.55 8.40 8.28 3k9tA1 ASP 151 HA -0.15 0.07 0.47 -0.75 4.63 4.27 3k9tA1 ASP 151 HB2 -0.26 0.16 -0.61 -0.04 2.71 1.97 3k9tA1 ASP 151 HB3 -1.14 0.03 -0.25 -0.04 2.70 1.30 3k9tA1 ASP 152 H -0.22 0.17 0.18 -0.55 8.40 7.97 3k9tA1 ASP 152 HA -0.04 0.20 0.89 -0.75 4.63 4.92 3k9tA1 ASP 152 HB2 -0.08 -0.05 0.17 -0.04 2.71 2.70 3k9tA1 ASP 152 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.66 3k9tA1 TYR 153 H 0.12 0.26 0.12 -0.55 8.29 8.24 3k9tA1 TYR 153 HA 0.00 0.28 1.00 -0.75 4.56 5.08 3k9tA1 TYR 153 HB2 0.00 0.01 -0.04 -0.04 3.06 2.99 3k9tA1 TYR 153 HB3 -0.02 0.07 -0.14 -0.04 2.98 2.85 3k9tA1 TYR 153 HD2 -0.01 0.04 -0.39 -0.04 7.15 6.74 3k9tA1 TYR 153 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 3k9tA1 GLU 154 H 0.12 0.48 0.25 -0.55 8.60 8.90 3k9tA1 GLU 154 HA 0.08 0.23 0.90 -0.75 4.29 4.74 3k9tA1 GLU 154 HB2 0.10 -0.00 0.07 -0.04 2.09 2.21 3k9tA1 GLU 154 HB3 0.16 -0.09 0.10 -0.04 1.99 2.12 3k9tA1 GLU 154 HG2 0.16 0.04 -0.14 -0.04 2.34 2.35 3k9tA1 GLU 154 HG3 0.14 0.00 -0.03 -0.04 2.34 2.41 3k9tA1 VAL 155 H 0.03 0.83 0.33 -0.55 8.24 8.88 3k9tA1 VAL 155 HA -0.09 0.20 1.04 -0.75 4.13 4.52 3k9tA1 VAL 155 HB -0.07 -0.08 0.09 -0.04 2.12 2.01 3k9tA1 VAL 155 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.68 3k9tA1 VAL 155 HG23 0.05 0.03 -0.26 -0.04 0.95 0.73 3k9tA1 VAL 156 H -0.24 0.84 0.33 -0.55 8.24 8.61 3k9tA1 VAL 156 HA -0.28 0.35 1.10 -0.75 4.13 4.55 3k9tA1 VAL 156 HB -1.44 -0.05 0.12 -0.04 2.12 0.71 3k9tA1 VAL 156 HG13 -0.48 -0.01 -0.16 -0.04 0.97 0.27 3k9tA1 VAL 156 HG23 -0.43 -0.01 -0.19 -0.04 0.95 0.28 3k9tA1 ILE 157 H -0.24 0.75 0.31 -0.55 8.25 8.52 3k9tA1 ILE 157 HA -0.14 0.10 0.82 -0.75 4.18 4.20 3k9tA1 ILE 157 HB -0.22 -0.04 0.29 -0.04 1.89 1.88 3k9tA1 ILE 157 HG12 -0.29 0.00 0.06 -0.04 1.49 1.23 3k9tA1 ILE 157 HG13 -0.03 -0.08 -0.29 -0.04 1.21 0.78 3k9tA1 ILE 157 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 3k9tA1 ILE 157 HD13 -0.12 0.02 -0.07 -0.04 0.88 0.67 3k9tA1 ASP 158 H -0.20 0.66 0.18 -0.55 8.40 8.49 3k9tA1 ASP 158 HA -0.16 0.13 0.76 -0.75 4.63 4.60 3k9tA1 ASP 158 HB2 -0.16 -0.01 0.07 -0.04 2.71 2.57 3k9tA1 ASP 158 HB3 -0.15 -0.17 0.35 -0.04 2.70 2.69 3k9tA1 SER 159 H -0.13 0.31 0.22 -0.55 8.46 8.31 3k9tA1 SER 159 HA -0.32 0.10 1.04 -0.75 4.49 4.55 3k9tA1 SER 159 HB2 -0.16 0.08 0.16 -0.04 3.95 3.98 3k9tA1 SER 159 HB3 -0.11 -0.11 -0.10 -0.04 3.93 3.57 3k9tA1 SER 160 H -0.38 0.54 0.39 -0.55 8.46 8.46 3k9tA1 SER 160 HA -0.06 0.15 0.68 -0.75 4.49 4.51 3k9tA1 SER 160 HB2 -0.07 -0.01 0.02 -0.04 3.95 3.85 3k9tA1 SER 160 HB3 -0.11 0.05 -0.04 -0.04 3.93 3.79 3k9tA1 LEU 161 H 0.01 0.22 0.05 -0.55 8.37 8.11 3k9tA1 LEU 161 HA 0.06 0.28 0.79 -0.75 4.35 4.73 3k9tA1 LEU 161 HB2 0.18 0.06 -0.19 -0.04 1.64 1.65 3k9tA1 LEU 161 HB3 0.08 -0.04 0.17 -0.04 1.64 1.81 3k9tA1 LEU 161 HG 0.09 -0.07 -0.11 -0.04 1.64 1.50 3k9tA1 LEU 161 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.70 3k9tA1 LEU 161 HD23 0.10 0.04 -0.03 -0.04 0.89 0.95 3k9tA1 GLU 162 H 0.02 0.70 0.23 -0.55 8.60 9.01 3k9tA1 GLU 162 HA 0.03 0.13 0.90 -0.75 4.29 4.60 3k9tA1 GLU 162 HB2 -0.00 0.01 -0.06 -0.04 2.09 2.00 3k9tA1 GLU 162 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 3k9tA1 GLU 162 HG2 -0.01 -0.16 -0.32 -0.04 2.34 1.81 3k9tA1 GLU 162 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 3k9tA1 ASP 163 H 0.03 0.14 0.18 -0.55 8.40 8.20 3k9tA1 ASP 163 HA 0.06 -0.00 0.55 -0.75 4.63 4.48 3k9tA1 ASP 163 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 3k9tA1 ASP 163 HB3 0.04 0.09 0.04 -0.04 2.70 2.82 3k9tA1 GLY 164 H 0.06 0.11 0.19 -0.55 8.43 8.25 3k9tA1 GLY 164 HA2 0.03 0.13 0.53 -0.51 4.01 4.19 3k9tA1 GLY 164 HA3 0.04 0.00 0.40 -0.51 4.01 3.94 3k9tA1 SER 165 H 0.05 0.24 0.19 -0.55 8.46 8.40 3k9tA1 SER 165 HA 0.07 0.20 0.45 -0.75 4.49 4.46 3k9tA1 SER 165 HB2 0.06 -0.03 -0.34 -0.04 3.95 3.59 3k9tA1 SER 165 HB3 0.04 0.09 -0.30 -0.04 3.93 3.72 3k9tA1 LEU 166 H 0.10 0.71 0.23 -0.55 8.37 8.86 3k9tA1 LEU 166 HA 0.12 0.04 0.85 -0.75 4.35 4.60 3k9tA1 LEU 166 HB2 0.12 0.02 0.03 -0.04 1.64 1.77 3k9tA1 LEU 166 HB3 0.14 -0.02 0.16 -0.04 1.64 1.88 3k9tA1 LEU 166 HG 0.13 0.17 0.09 -0.04 1.64 1.99 3k9tA1 LEU 166 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 3k9tA1 LEU 166 HD23 0.21 -0.03 -0.31 -0.04 0.89 0.72 3k9tA1 THR 167 H 0.12 0.09 0.25 -0.55 8.28 8.19 3k9tA1 THR 167 HA 0.07 0.42 0.84 -0.75 4.39 4.97 3k9tA1 THR 167 HB 0.10 -0.05 0.05 -0.04 4.32 4.39 3k9tA1 THR 167 HG23 0.06 0.02 -0.17 -0.04 1.22 1.09 3k9tA1 TYR 168 H 0.00 0.51 0.38 -0.55 8.29 8.63 3k9tA1 TYR 168 HA 0.15 0.16 0.46 -0.75 4.56 4.58 3k9tA1 TYR 168 HB2 0.17 0.08 0.15 -0.04 3.06 3.42 3k9tA1 TYR 168 HB3 0.14 -0.03 0.11 -0.04 2.98 3.16 3k9tA1 TYR 168 HD2 0.19 0.06 -0.27 -0.04 7.15 7.09 3k9tA1 TYR 168 HE2 0.09 0.01 -0.18 -0.04 6.85 6.72 3k9tA1 GLY 169 H 0.35 0.74 0.37 -0.55 8.43 9.35 3k9tA1 GLY 169 HA2 0.19 0.31 1.05 -0.51 4.01 5.05 3k9tA1 GLY 169 HA3 0.17 0.00 0.29 -0.51 4.01 3.96 3k9tA1 GLU 170 H 0.27 0.40 0.29 -0.55 8.60 9.01 3k9tA1 GLU 170 HA 0.38 0.31 1.03 -0.75 4.29 5.26 3k9tA1 GLU 170 HB2 0.49 -0.01 -0.35 -0.04 2.09 2.18 3k9tA1 GLU 170 HB3 0.44 0.01 0.03 -0.04 1.99 2.43 3k9tA1 GLU 170 HG2 0.36 -0.03 -0.29 -0.04 2.34 2.34 3k9tA1 GLU 170 HG3 0.28 0.02 -0.09 -0.04 2.34 2.50 3k9tA1 TYR 171 H 0.46 0.54 0.34 -0.55 8.29 9.08 3k9tA1 TYR 171 HA 0.22 0.09 0.85 -0.75 4.56 4.97 3k9tA1 TYR 171 HB2 0.14 0.18 0.00 -0.04 3.06 3.34 3k9tA1 TYR 171 HB3 0.24 -0.07 0.13 -0.04 2.98 3.23 3k9tA1 TYR 171 HD2 -0.13 -0.09 -0.03 -0.04 7.15 6.86 3k9tA1 TYR 171 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 3k9tA1 TYR 172 H 0.15 0.22 0.12 -0.55 8.29 8.23 3k9tA1 TYR 172 HA -0.01 0.29 1.11 -0.75 4.56 5.20 3k9tA1 TYR 172 HB2 0.11 -0.05 -0.09 -0.04 3.06 2.98 3k9tA1 TYR 172 HB3 0.06 -0.03 0.08 -0.04 2.98 3.05 3k9tA1 TYR 172 HD2 0.04 -0.04 -0.15 -0.04 7.15 6.96 3k9tA1 TYR 172 HE2 0.03 -0.02 -0.15 -0.04 6.85 6.66 3k9tA1 ILE 173 H -0.41 0.77 0.33 -0.55 8.25 8.40 3k9tA1 ILE 173 HA -0.27 0.13 0.89 -0.75 4.18 4.17 3k9tA1 ILE 173 HB -0.05 -0.10 0.18 -0.04 1.89 1.88 3k9tA1 ILE 173 HG12 -0.20 0.06 -0.05 -0.04 1.49 1.27 3k9tA1 ILE 173 HG13 -0.44 -0.08 -0.21 -0.04 1.21 0.44 3k9tA1 ILE 173 HG23 -0.05 0.04 -0.16 -0.04 0.93 0.72 3k9tA1 ILE 173 HD13 0.10 0.03 -0.17 -0.04 0.88 0.79 3k9tA1 ARG 174 H -0.18 0.16 0.09 -0.55 8.46 7.98 3k9tA1 ARG 174 HA -0.25 0.03 0.70 -0.75 4.34 4.06 3k9tA1 ARG 174 HB2 0.13 -0.06 0.06 -0.04 1.90 1.98 3k9tA1 ARG 174 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 3k9tA1 ARG 174 HG2 0.11 -0.10 -0.04 -0.04 1.67 1.60 3k9tA1 ARG 174 HG3 0.05 0.14 -0.17 -0.04 1.67 1.64 3k9tA1 ARG 174 HD2 0.06 0.15 -0.04 -0.04 3.22 3.35 3k9tA1 ARG 174 HD3 0.25 -0.09 0.01 -0.04 3.22 3.35 3k9tA1 GLY 175 H -0.03 0.10 0.04 -0.55 8.43 8.00 3k9tA1 GLY 175 HA2 0.01 0.16 0.68 -0.51 4.01 4.35 3k9tA1 GLY 175 HA3 0.02 0.12 -0.28 -0.51 4.01 3.36 3k9tA1 GLU 176 H -0.03 0.42 0.27 -0.55 8.60 8.72 3k9tA1 GLU 176 HA -0.01 0.00 0.48 -0.75 4.29 4.00 3k9tA1 GLU 176 HB2 -0.08 0.01 0.22 -0.04 2.09 2.20 3k9tA1 GLU 176 HB3 -0.05 -0.08 0.07 -0.04 1.99 1.90 3k9tA1 GLU 176 HG2 -0.03 0.14 0.04 -0.04 2.34 2.45 3k9tA1 GLU 176 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.23 3k9tA1 LEU 177 H -0.07 0.66 0.00 -0.55 8.37 8.42 3k9tA1 LEU 177 HA -0.03 0.12 0.88 -0.75 4.35 4.57 3k9tA1 LEU 177 HB2 -0.14 0.11 0.08 -0.04 1.64 1.65 3k9tA1 LEU 177 HB3 -0.05 -0.20 0.09 -0.04 1.64 1.44 3k9tA1 LEU 177 HG -0.17 0.02 -0.06 -0.04 1.64 1.39 3k9tA1 LEU 177 HD13 -0.24 -0.01 -0.03 -0.04 0.93 0.62 3k9tA1 LEU 177 HD23 -0.07 0.03 -0.08 -0.04 0.89 0.73 3k9tA1 GLU 178 H 0.01 0.12 0.15 -0.55 8.60 8.33 3k9tA1 GLU 178 HA 0.09 0.11 0.52 -0.75 4.29 4.25 3k9tA1 GLU 178 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 3k9tA1 GLU 178 HB3 0.05 0.00 0.02 -0.04 1.99 2.02 3k9tA1 GLU 178 HG2 0.07 0.03 0.01 -0.04 2.34 2.40 3k9tA1 GLU 178 HG3 0.03 0.01 0.03 -0.04 2.34 2.38 3k9tA1 GLU 179 H 0.04 -0.04 -0.15 -0.55 8.60 7.90 3k9tA1 GLU 179 HA 0.04 0.21 0.61 -0.75 4.29 4.40 3k9tA1 GLU 179 HB2 0.18 -0.06 0.08 -0.04 2.09 2.24 3k9tA1 GLU 179 HB3 0.16 0.02 0.04 -0.04 1.99 2.17 3k9tA1 GLU 179 HG2 0.04 0.09 0.08 -0.04 2.34 2.51 3k9tA1 GLU 179 HG3 0.03 -0.08 0.07 -0.04 2.34 2.32 3k9tA1 GLU 180 H -0.04 0.54 0.45 -0.55 8.60 9.00 3k9tA1 GLU 180 HA -0.13 0.33 0.79 -0.75 4.29 4.52 3k9tA1 GLU 180 HB2 0.05 0.20 -0.15 -0.04 2.09 2.15 3k9tA1 GLU 180 HB3 -0.02 -0.11 -0.13 -0.04 1.99 1.69 3k9tA1 GLU 180 HG2 -0.06 -0.03 -0.35 -0.04 2.34 1.86 3k9tA1 GLU 180 HG3 0.07 0.00 -0.31 -0.04 2.34 2.06 3k9tA1 ILE 181 H -0.51 0.77 0.40 -0.55 8.25 8.36 3k9tA1 ILE 181 HA -0.33 0.10 0.93 -0.75 4.18 4.12 3k9tA1 ILE 181 HB -0.98 0.02 0.15 -0.04 1.89 1.05 3k9tA1 ILE 181 HG12 -0.82 0.05 -0.08 -0.04 1.49 0.60 3k9tA1 ILE 181 HG13 -0.61 -0.01 -0.05 -0.04 1.21 0.50 3k9tA1 ILE 181 HG23 -0.18 0.00 -0.09 -0.04 0.93 0.62 3k9tA1 ILE 181 HD13 -0.63 0.02 -0.08 -0.04 0.88 0.15 3k9tA1 LEU 182 H -0.25 0.24 0.20 -0.55 8.37 8.01 3k9tA1 LEU 182 HA -0.30 0.24 0.93 -0.75 4.35 4.47 3k9tA1 LEU 182 HB2 -0.25 0.02 -0.05 -0.04 1.64 1.32 3k9tA1 LEU 182 HB3 -0.34 -0.01 0.11 -0.04 1.64 1.37 3k9tA1 LEU 182 HG -0.48 -0.03 -0.30 -0.04 1.64 0.78 3k9tA1 LEU 182 HD13 -0.53 0.03 -0.14 -0.04 0.93 0.26 3k9tA1 LEU 182 HD23 -0.79 -0.01 -0.13 -0.04 0.89 -0.08 3k9tA1 LEU 183 H -0.36 0.77 0.40 -0.55 8.37 8.63 3k9tA1 LEU 183 HA -0.13 0.26 1.10 -0.75 4.35 4.83 3k9tA1 LEU 183 HB2 -0.33 0.02 0.17 -0.04 1.64 1.45 3k9tA1 LEU 183 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.64 3k9tA1 LEU 183 HG -0.19 -0.07 -0.46 -0.04 1.64 0.88 3k9tA1 LEU 183 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.76 3k9tA1 LEU 183 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 3k9tA1 THR 184 H -0.10 0.51 0.41 -0.55 8.28 8.54 3k9tA1 THR 184 HA -0.21 0.26 1.16 -0.75 4.39 4.86 3k9tA1 THR 184 HB -0.04 0.02 0.07 -0.04 4.32 4.33 3k9tA1 THR 184 HG23 -0.33 0.02 -0.23 -0.04 1.22 0.65 3k9tA1 THR 185 H -0.16 0.75 0.46 -0.55 8.28 8.78 3k9tA1 THR 185 HA -0.04 0.03 0.56 -0.75 4.39 4.18 3k9tA1 THR 185 HB -0.16 0.07 -0.11 -0.04 4.32 4.08 3k9tA1 THR 185 HG23 -0.24 0.03 -0.21 -0.04 1.22 0.76 3k9tA1 TYR 186 H -0.44 0.17 0.23 -0.55 8.29 7.70 3k9tA1 TYR 186 HA 0.07 0.53 1.13 -0.75 4.56 5.53 3k9tA1 TYR 186 HB2 0.08 -0.22 0.16 -0.04 3.06 3.03 3k9tA1 TYR 186 HB3 0.04 -0.03 -0.03 -0.04 2.98 2.91 3k9tA1 TYR 186 HD2 0.01 -0.07 -0.02 -0.04 7.15 7.03 3k9tA1 TYR 186 HE2 -0.35 0.02 -0.01 -0.04 6.85 6.46 3k9tA1 THR 187 H 0.24 0.26 -0.06 -0.55 8.28 8.17 3k9tA1 THR 187 HA 0.15 0.26 0.59 -0.75 4.39 4.64 3k9tA1 THR 187 HB 0.16 0.09 0.06 -0.04 4.32 4.59 3k9tA1 THR 187 HG23 0.24 0.02 -0.20 -0.04 1.22 1.23 3k9tA1 CYS 188 H 0.34 -0.09 -0.14 -0.55 8.50 8.07 3k9tA1 CYS 188 HA 0.20 0.44 0.22 -0.75 4.58 4.69 3k9tA1 CYS 188 HB2 0.17 -0.01 -0.20 -0.04 2.97 2.89 3k9tA1 CYS 188 HB3 0.15 -0.07 0.03 -0.04 2.97 3.04 3k9tA1 HIS 189 H 0.45 -0.01 -0.19 -0.55 8.41 8.11 3k9tA1 HIS 189 HA 0.05 0.15 0.58 -0.75 4.63 4.65 3k9tA1 HIS 189 HB2 0.14 -0.15 0.04 -0.04 3.26 3.25 3k9tA1 HIS 189 HB3 -0.05 0.18 -0.04 -0.04 3.20 3.25 3k9tA1 HIS 189 HD2 0.14 0.21 -0.11 -0.04 6.97 7.18 3k9tA1 HIS 189 HE1 0.11 -0.06 -0.07 -0.04 7.75 7.69 3k9tA1 PRO 190 HA 0.03 0.06 0.59 -0.51 4.44 4.61 3k9tA1 PRO 190 HB2 -0.03 -0.22 0.22 -0.04 2.28 2.21 3k9tA1 PRO 190 HB3 0.11 0.13 0.20 -0.04 2.02 2.42 3k9tA1 PRO 190 HG2 -0.22 -0.05 0.05 -0.04 2.03 1.76 3k9tA1 PRO 190 HG3 0.14 0.13 0.12 -0.04 2.03 2.38 3k9tA1 PRO 190 HD2 -0.61 -0.02 0.16 -0.04 3.68 3.16 3k9tA1 PRO 190 HD3 0.07 0.33 0.23 -0.04 3.65 4.23 3k9tA1 SER 191 H -0.18 0.02 0.05 -0.55 8.46 7.80 3k9tA1 SER 191 HA -0.46 0.37 0.40 -0.75 4.49 4.04 3k9tA1 SER 191 HB2 -0.39 -0.22 0.12 -0.04 3.95 3.43 3k9tA1 SER 191 HB3 -1.43 -0.04 0.06 -0.04 3.93 2.48 3k9tA1 CYS 193 HA 0.19 -0.06 0.17 -0.75 4.58 4.14 3k9tA1 CYS 193 HB2 0.21 -0.01 -0.22 -0.04 2.97 2.91 3k9tA1 CYS 193 HB3 0.11 -0.01 -0.23 -0.04 2.97 2.80 3k9tA1 ASN 194 H 0.32 0.24 0.01 -0.55 8.53 8.55 3k9tA1 ASN 194 HA 0.08 -0.03 0.39 -0.75 4.76 4.44 3k9tA1 ASN 194 HB2 0.27 0.10 0.10 -0.04 2.88 3.30 3k9tA1 ASN 194 HB3 0.22 0.02 0.06 -0.04 2.79 3.05 3k9tA1 ASN 194 HD21 -0.25 0.10 0.01 -0.04 7.03 6.86 3k9tA1 ASN 194 HD22 -0.78 0.05 -0.00 -0.04 7.74 6.96 3k9tA1 ASP 195 H 0.41 0.24 -0.12 -0.55 8.40 8.39 3k9tA1 ASP 195 HA 0.20 0.04 0.91 -0.75 4.63 5.03 3k9tA1 ASP 195 HB2 0.59 -0.02 0.01 -0.04 2.71 3.25 3k9tA1 ASP 195 HB3 0.54 -0.01 0.19 -0.04 2.70 3.39 3k9tA1 ASN 196 H 0.11 0.26 -0.03 -0.55 8.53 8.33 3k9tA1 ASN 196 HA 0.04 0.18 0.14 -0.75 4.76 4.37 3k9tA1 ASN 196 HB2 -0.28 -0.07 0.20 -0.04 2.88 2.68 3k9tA1 ASN 196 HB3 -0.36 0.18 0.21 -0.04 2.79 2.78 3k9tA1 ASN 196 HD21 -0.52 0.09 0.28 -0.04 7.03 6.84 3k9tA1 ASN 196 HD22 -1.11 0.21 0.33 -0.04 7.74 7.13 3k9tA1 LEU 197 H 0.10 0.34 0.01 -0.55 8.37 8.27 3k9tA1 LEU 197 HA 0.04 0.14 0.68 -0.75 4.35 4.46 3k9tA1 LEU 197 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 3k9tA1 LEU 197 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 3k9tA1 LEU 197 HG 0.12 0.04 0.05 -0.04 1.64 1.80 3k9tA1 LEU 197 HD13 0.18 0.06 -0.08 -0.04 0.93 1.06 3k9tA1 LEU 197 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 3k9tA1 SER 198 H 0.04 0.40 -0.05 -0.55 8.46 8.30 3k9tA1 SER 198 HA -0.01 0.13 0.32 -0.75 4.49 4.18 3k9tA1 SER 198 HB2 -0.02 0.04 -0.11 -0.04 3.95 3.82 3k9tA1 SER 198 HB3 0.01 0.09 -0.03 -0.04 3.93 3.96 3k9tA1 GLY 199 H -0.05 0.10 -0.20 -0.55 8.43 7.73 3k9tA1 GLY 199 HA2 -0.08 0.05 0.21 -0.51 4.01 3.68 3k9tA1 GLY 199 HA3 -0.11 0.19 0.18 -0.51 4.01 3.77 3k9tA1 VAL 200 H -0.02 0.25 -0.30 -0.55 8.24 7.62 3k9tA1 VAL 200 HA 0.17 0.02 0.32 -0.75 4.13 3.90 3k9tA1 VAL 200 HB 0.06 0.06 0.15 -0.04 2.12 2.35 3k9tA1 VAL 200 HG13 0.15 0.01 -0.14 -0.04 0.97 0.95 3k9tA1 VAL 200 HG23 0.09 0.03 -0.00 -0.04 0.95 1.03 3k9tA1 ALA 201 H 0.03 0.59 -0.15 -0.55 8.40 8.33 3k9tA1 ALA 201 HA 0.07 0.05 0.32 -0.75 4.34 4.03 3k9tA1 ALA 201 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3k9tA1 LEU 202 H -0.00 0.55 -0.25 -0.55 8.37 8.12 3k9tA1 LEU 202 HA 0.03 0.02 0.31 -0.75 4.35 3.96 3k9tA1 LEU 202 HB2 -0.06 0.02 0.02 -0.04 1.64 1.57 3k9tA1 LEU 202 HB3 -0.11 0.02 0.09 -0.04 1.64 1.60 3k9tA1 LEU 202 HG -0.26 -0.02 -0.42 -0.04 1.64 0.90 3k9tA1 LEU 202 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 3k9tA1 LEU 202 HD23 -0.63 -0.00 -0.12 -0.04 0.89 0.10 3k9tA1 ILE 203 H -0.01 0.64 -0.08 -0.55 8.25 8.25 3k9tA1 ILE 203 HA 0.05 -0.03 0.36 -0.75 4.18 3.81 3k9tA1 ILE 203 HB -0.06 0.17 0.09 -0.04 1.89 2.04 3k9tA1 ILE 203 HG12 -0.13 0.07 0.06 -0.04 1.49 1.45 3k9tA1 ILE 203 HG13 -0.14 -0.03 -0.16 -0.04 1.21 0.85 3k9tA1 ILE 203 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 3k9tA1 ILE 203 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.70 3k9tA1 THR 204 H 0.17 0.42 -0.43 -0.55 8.28 7.90 3k9tA1 THR 204 HA 0.08 0.01 0.30 -0.75 4.39 4.03 3k9tA1 THR 204 HB 0.05 0.14 0.13 -0.04 4.32 4.59 3k9tA1 THR 204 HG23 -0.31 -0.01 -0.10 -0.04 1.22 0.75 3k9tA1 PHE 205 H 0.27 0.46 -0.17 -0.55 8.34 8.34 3k9tA1 PHE 205 HA -0.02 0.05 0.40 -0.75 4.62 4.29 3k9tA1 PHE 205 HB2 -0.07 0.12 0.11 -0.04 3.15 3.27 3k9tA1 PHE 205 HB3 -0.08 -0.05 -0.02 -0.04 3.06 2.86 3k9tA1 PHE 205 HD2 -0.12 0.14 0.01 -0.04 7.28 7.27 3k9tA1 PHE 205 HE2 -0.18 -0.01 -0.07 -0.04 7.38 7.08 3k9tA1 PHE 205 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.16 3k9tA1 ILE 206 H 0.16 0.52 -0.16 -0.55 8.25 8.23 3k9tA1 ILE 206 HA 0.13 0.02 0.49 -0.75 4.18 4.06 3k9tA1 ILE 206 HB 0.17 0.06 0.11 -0.04 1.89 2.19 3k9tA1 ILE 206 HG12 0.05 -0.03 -0.05 -0.04 1.49 1.41 3k9tA1 ILE 206 HG13 0.18 0.07 -0.04 -0.04 1.21 1.38 3k9tA1 ILE 206 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.88 3k9tA1 ILE 206 HD13 -0.11 -0.02 -0.15 -0.04 0.88 0.56 3k9tA1 ALA 207 H -0.14 0.70 -0.09 -0.55 8.40 8.32 3k9tA1 ALA 207 HA -0.53 -0.06 0.30 -0.75 4.34 3.30 3k9tA1 ALA 207 HB3 -0.74 0.04 0.05 -0.04 1.41 0.71 3k9tA1 LYS 208 H -0.16 0.49 -0.25 -0.55 8.42 7.95 3k9tA1 LYS 208 HA -0.14 0.05 0.28 -0.75 4.32 3.75 3k9tA1 LYS 208 HB2 -0.32 0.10 0.02 -0.04 1.87 1.63 3k9tA1 LYS 208 HB3 -0.18 0.02 0.08 -0.04 1.79 1.66 3k9tA1 LYS 208 HG2 -0.08 -0.05 -0.07 -0.04 1.46 1.22 3k9tA1 LYS 208 HG3 -0.17 0.16 0.04 -0.04 1.46 1.45 3k9tA1 LYS 208 HD2 -0.21 -0.06 -0.06 -0.04 1.69 1.32 3k9tA1 LYS 208 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 3k9tA1 LYS 208 HE2 -0.29 0.13 -0.04 -0.04 2.99 2.75 3k9tA1 LYS 208 HE3 -1.35 -0.06 -0.11 -0.04 2.99 1.43 3k9tA1 ALA 209 H -0.05 0.49 -0.22 -0.55 8.40 8.07 3k9tA1 ALA 209 HA -0.38 0.03 0.54 -0.75 4.34 3.77 3k9tA1 ALA 209 HB3 -0.36 -0.01 0.08 -0.04 1.41 1.08 3k9tA1 LEU 210 H -0.11 0.63 -0.02 -0.55 8.37 8.32 3k9tA1 LEU 210 HA -0.15 -0.03 0.31 -0.75 4.35 3.73 3k9tA1 LEU 210 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 3k9tA1 LEU 210 HB3 -0.17 -0.01 -0.08 -0.04 1.64 1.34 3k9tA1 LEU 210 HG -0.13 0.04 -0.05 -0.04 1.64 1.47 3k9tA1 LEU 210 HD13 -0.68 -0.02 -0.12 -0.04 0.93 0.08 3k9tA1 LEU 210 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 3k9tA1 SER 211 H -0.02 0.60 -0.19 -0.55 8.46 8.31 3k9tA1 SER 211 HA 0.05 -0.03 0.43 -0.75 4.49 4.19 3k9tA1 SER 211 HB2 -0.01 0.27 0.01 -0.04 3.95 4.18 3k9tA1 SER 211 HB3 0.04 -0.09 -0.06 -0.04 3.93 3.79 3k9tA1 LYS 212 H -0.04 0.43 -0.57 -0.55 8.42 7.68 3k9tA1 LYS 212 HA 0.04 0.08 0.70 -0.75 4.32 4.39 3k9tA1 LYS 212 HB2 0.04 0.17 0.10 -0.04 1.87 2.15 3k9tA1 LYS 212 HB3 0.12 -0.12 0.14 -0.04 1.79 1.90 3k9tA1 LYS 212 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.39 3k9tA1 LYS 212 HG3 0.02 0.10 -0.08 -0.04 1.46 1.46 3k9tA1 LYS 212 HD2 0.14 0.05 0.04 -0.04 1.69 1.87 3k9tA1 LYS 212 HD3 0.19 -0.10 0.02 -0.04 1.68 1.75 3k9tA1 LYS 212 HE2 0.09 -0.08 -0.01 -0.04 2.99 2.94 3k9tA1 LYS 212 HE3 0.05 -0.07 -0.01 -0.04 2.99 2.93 3k9tA1 LEU 213 H -0.01 0.62 -0.19 -0.55 8.37 8.23 3k9tA1 LEU 213 HA 0.04 0.11 0.83 -0.75 4.35 4.58 3k9tA1 LEU 213 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.58 3k9tA1 LEU 213 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.50 3k9tA1 LEU 213 HG -0.07 0.18 -0.14 -0.04 1.64 1.57 3k9tA1 LEU 213 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.66 3k9tA1 LEU 213 HD23 0.15 0.03 -0.24 -0.04 0.89 0.79 3k9tA1 LYS 214 H 0.02 0.15 0.11 -0.55 8.42 8.15 3k9tA1 LYS 214 HA 0.01 0.16 0.72 -0.75 4.32 4.46 3k9tA1 LYS 214 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 3k9tA1 LYS 214 HB3 0.02 -0.04 0.22 -0.04 1.79 1.94 3k9tA1 LYS 214 HG2 0.00 0.01 -0.17 -0.04 1.46 1.26 3k9tA1 LYS 214 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 3k9tA1 LYS 214 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3k9tA1 LYS 214 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3k9tA1 LYS 214 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3k9tA1 LYS 214 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 3k9tA1 THR 215 H 0.02 0.28 0.11 -0.55 8.28 8.14 3k9tA1 THR 215 HA 0.03 0.12 0.76 -0.75 4.39 4.55 3k9tA1 THR 215 HB 0.26 -0.14 0.03 -0.04 4.32 4.43 3k9tA1 THR 215 HG23 -0.09 0.02 -0.18 -0.04 1.22 0.93 3k9tA1 LYS 216 H 0.02 0.13 0.19 -0.55 8.42 8.21 3k9tA1 LYS 216 HA -0.10 0.03 0.62 -0.75 4.32 4.11 3k9tA1 LYS 216 HB2 -0.14 0.06 0.15 -0.04 1.87 1.89 3k9tA1 LYS 216 HB3 -0.21 -0.02 0.20 -0.04 1.79 1.72 3k9tA1 LYS 216 HG2 -0.69 -0.03 -0.19 -0.04 1.46 0.51 3k9tA1 LYS 216 HG3 -0.26 -0.04 0.03 -0.04 1.46 1.15 3k9tA1 LYS 216 HD2 -0.21 -0.01 0.03 -0.04 1.69 1.46 3k9tA1 LYS 216 HD3 -0.27 0.17 0.07 -0.04 1.68 1.61 3k9tA1 LYS 216 HE2 -0.56 0.00 -0.03 -0.04 2.99 2.36 3k9tA1 LYS 216 HE3 -0.35 -0.07 -0.03 -0.04 2.99 2.50 3k9tA1 TYR 217 H 0.13 0.01 0.05 -0.55 8.29 7.93 3k9tA1 TYR 217 HA -0.08 0.18 0.74 -0.75 4.56 4.64 3k9tA1 TYR 217 HB2 -0.24 -0.08 0.00 -0.04 3.06 2.71 3k9tA1 TYR 217 HB3 -0.41 0.18 0.05 -0.04 2.98 2.76 3k9tA1 TYR 217 HD2 -0.09 0.04 -0.15 -0.04 7.15 6.91 3k9tA1 TYR 217 HE2 -0.08 0.13 -0.07 -0.04 6.85 6.80 3k9tA1 SER 218 H 0.01 0.67 0.30 -0.55 8.46 8.89 3k9tA1 SER 218 HA -0.05 0.17 0.80 -0.75 4.49 4.66 3k9tA1 SER 218 HB2 0.04 0.09 -0.04 -0.04 3.95 4.01 3k9tA1 SER 218 HB3 -0.11 -0.00 0.08 -0.04 3.93 3.85 3k9tA1 TYR 219 H -0.13 0.63 0.32 -0.55 8.29 8.55 3k9tA1 TYR 219 HA -0.22 0.27 1.02 -0.75 4.56 4.88 3k9tA1 TYR 219 HB2 -0.07 -0.01 0.06 -0.04 3.06 2.99 3k9tA1 TYR 219 HB3 -0.47 -0.00 -0.05 -0.04 2.98 2.42 3k9tA1 TYR 219 HD2 -0.16 0.05 -0.24 -0.04 7.15 6.76 3k9tA1 TYR 219 HE2 -0.02 -0.04 -0.12 -0.04 6.85 6.63 3k9tA1 ARG 220 H -0.26 0.60 0.38 -0.55 8.46 8.63 3k9tA1 ARG 220 HA 0.12 0.30 1.14 -0.75 4.34 5.14 3k9tA1 ARG 220 HB2 0.21 0.01 -0.09 -0.04 1.90 1.99 3k9tA1 ARG 220 HB3 -0.09 -0.08 0.07 -0.04 1.80 1.66 3k9tA1 ARG 220 HG2 -0.03 -0.03 -0.32 -0.04 1.67 1.24 3k9tA1 ARG 220 HG3 0.24 0.03 -0.09 -0.04 1.67 1.81 3k9tA1 ARG 220 HD2 -0.07 -0.05 -0.16 -0.04 3.22 2.90 3k9tA1 ARG 220 HD3 0.38 -0.01 -0.16 -0.04 3.22 3.39 3k9tA1 PHE 221 H 0.36 0.73 0.36 -0.55 8.34 9.24 3k9tA1 PHE 221 HA -0.10 0.37 1.14 -0.75 4.62 5.28 3k9tA1 PHE 221 HB2 0.28 -0.05 0.19 -0.04 3.15 3.52 3k9tA1 PHE 221 HB3 -0.04 0.01 -0.02 -0.04 3.06 2.98 3k9tA1 PHE 221 HD2 0.01 0.10 -0.07 -0.04 7.28 7.28 3k9tA1 PHE 221 HE2 -0.02 -0.01 -0.16 -0.04 7.38 7.15 3k9tA1 PHE 221 HZ -0.06 0.02 -0.18 -0.04 7.32 7.06 3k9tA1 LEU 222 H -0.20 0.47 0.34 -0.55 8.37 8.44 3k9tA1 LEU 222 HA 0.05 0.25 0.94 -0.75 4.35 4.83 3k9tA1 LEU 222 HB2 -0.57 0.01 -0.07 -0.04 1.64 0.97 3k9tA1 LEU 222 HB3 -0.29 -0.11 0.13 -0.04 1.64 1.32 3k9tA1 LEU 222 HG -0.11 -0.04 -0.30 -0.04 1.64 1.15 3k9tA1 LEU 222 HD13 -0.36 0.07 -0.08 -0.04 0.93 0.52 3k9tA1 LEU 222 HD23 -0.48 -0.03 -0.15 -0.04 0.89 0.20 3k9tA1 PHE 223 H 0.40 0.80 0.30 -0.55 8.34 9.29 3k9tA1 PHE 223 HA 0.08 0.24 0.92 -0.75 4.62 5.10 3k9tA1 PHE 223 HB2 0.12 -0.06 0.17 -0.04 3.15 3.34 3k9tA1 PHE 223 HB3 0.08 -0.01 -0.01 -0.04 3.06 3.08 3k9tA1 PHE 223 HD2 0.09 0.02 -0.19 -0.04 7.28 7.15 3k9tA1 PHE 223 HE2 0.06 0.09 -0.12 -0.04 7.38 7.37 3k9tA1 PHE 223 HZ -0.02 0.01 -0.28 -0.04 7.32 6.99 3k9tA1 ALA 224 H 0.17 0.53 0.31 -0.55 8.40 8.86 3k9tA1 ALA 224 HA 0.23 0.27 0.96 -0.75 4.34 5.04 3k9tA1 ALA 224 HB3 0.06 -0.01 -0.19 -0.04 1.41 1.24 3k9tA1 PRO 225 HA 0.17 -0.13 0.61 -0.51 4.44 4.57 3k9tA1 PRO 225 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 3k9tA1 PRO 225 HB3 0.07 0.13 0.24 -0.04 2.02 2.43 3k9tA1 PRO 225 HG2 0.05 -0.18 0.08 -0.04 2.03 1.94 3k9tA1 PRO 225 HG3 0.09 0.37 0.19 -0.04 2.03 2.64 3k9tA1 PRO 225 HD2 0.17 0.10 0.31 -0.04 3.68 4.21 3k9tA1 PRO 225 HD3 0.16 0.35 0.27 -0.04 3.65 4.40 3k9tA1 GLU 226 H 0.12 0.07 0.19 -0.55 8.60 8.44 3k9tA1 GLU 226 HA -0.01 0.05 0.34 -0.75 4.29 3.91 3k9tA1 GLU 226 HB2 -0.42 0.00 0.14 -0.04 2.09 1.77 3k9tA1 GLU 226 HB3 -0.10 0.07 0.05 -0.04 1.99 1.97 3k9tA1 GLU 226 HG2 -0.16 0.04 -0.04 -0.04 2.34 2.14 3k9tA1 GLU 226 HG3 -0.24 -0.11 0.09 -0.04 2.34 2.04 3k9tA1 THR 227 H -0.13 0.10 0.11 -0.55 8.28 7.81 3k9tA1 THR 227 HA -0.26 0.02 0.37 -0.75 4.39 3.77 3k9tA1 THR 227 HB -0.13 0.12 -0.03 -0.04 4.32 4.24 3k9tA1 THR 227 HG23 -0.54 0.02 -0.11 -0.04 1.22 0.56 3k9tA1 ILE 228 H -0.20 0.48 0.31 -0.55 8.25 8.29 3k9tA1 ILE 228 HA -0.47 0.04 0.35 -0.75 4.18 3.34 3k9tA1 ILE 228 HB 0.01 0.00 0.11 -0.04 1.89 1.98 3k9tA1 ILE 228 HG12 0.15 0.06 0.01 -0.04 1.49 1.66 3k9tA1 ILE 228 HG13 0.03 0.01 -0.14 -0.04 1.21 1.06 3k9tA1 ILE 228 HG23 -0.04 0.06 0.02 -0.04 0.93 0.93 3k9tA1 ILE 228 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.87 3k9tA1 GLY 229 H -0.07 0.33 -0.46 -0.55 8.43 7.68 3k9tA1 GLY 229 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 3k9tA1 GLY 229 HA3 0.01 0.15 0.22 -0.51 4.01 3.88 3k9tA1 SER 230 H -0.10 0.09 -0.25 -0.55 8.46 7.65 3k9tA1 SER 230 HA 0.00 0.08 0.33 -0.75 4.49 4.15 3k9tA1 SER 230 HB2 -0.54 0.05 -0.03 -0.04 3.95 3.40 3k9tA1 SER 230 HB3 -0.14 -0.03 0.01 -0.04 3.93 3.73 3k9tA1 ILE 231 H -0.23 0.51 -0.27 -0.55 8.25 7.71 3k9tA1 ILE 231 HA -0.03 0.02 0.36 -0.75 4.18 3.77 3k9tA1 ILE 231 HB -0.38 0.08 0.05 -0.04 1.89 1.60 3k9tA1 ILE 231 HG12 -0.24 -0.03 -0.03 -0.04 1.49 1.15 3k9tA1 ILE 231 HG13 -0.42 0.08 0.03 -0.04 1.21 0.86 3k9tA1 ILE 231 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3k9tA1 ILE 231 HD13 -1.35 -0.02 -0.12 -0.04 0.88 -0.66 3k9tA1 THR 232 H -0.11 0.59 -0.19 -0.55 8.28 8.03 3k9tA1 THR 232 HA -0.11 -0.02 0.31 -0.75 4.39 3.82 3k9tA1 THR 232 HB -0.04 0.11 0.12 -0.04 4.32 4.47 3k9tA1 THR 232 HG23 0.10 -0.02 -0.16 -0.04 1.22 1.10 3k9tA1 TRP 233 H 0.01 0.52 -0.25 -0.55 7.97 7.70 3k9tA1 TRP 233 HA -0.34 0.05 0.28 -0.75 4.62 3.86 3k9tA1 TRP 233 HB2 -0.53 0.02 -0.03 -0.04 3.23 2.64 3k9tA1 TRP 233 HB3 -0.15 0.02 0.03 -0.04 3.23 3.10 3k9tA1 TRP 233 HD1 -0.29 0.01 -0.13 -0.04 7.22 6.77 3k9tA1 TRP 233 HE1 0.06 0.01 -0.15 -0.04 10.20 10.08 3k9tA1 TRP 233 HE3 0.13 0.04 -0.28 -0.04 7.59 7.44 3k9tA1 TRP 233 HZ2 0.01 0.02 -0.14 -0.04 7.44 7.28 3k9tA1 TRP 233 HZ3 0.15 0.01 -0.16 -0.04 7.13 7.09 3k9tA1 TRP 233 HH2 0.00 0.03 -0.16 -0.04 7.19 7.03 3k9tA1 LEU 234 H 0.19 0.66 -0.13 -0.55 8.37 8.54 3k9tA1 LEU 234 HA -0.12 0.02 0.29 -0.75 4.35 3.79 3k9tA1 LEU 234 HB2 0.24 0.07 0.09 -0.04 1.64 2.00 3k9tA1 LEU 234 HB3 0.33 -0.03 -0.06 -0.04 1.64 1.84 3k9tA1 LEU 234 HG 0.46 0.06 -0.03 -0.04 1.64 2.09 3k9tA1 LEU 234 HD13 -0.05 -0.03 -0.22 -0.04 0.93 0.58 3k9tA1 LEU 234 HD23 0.52 -0.00 -0.09 -0.04 0.89 1.28 3k9tA1 SER 235 H -0.27 0.55 -0.36 -0.55 8.46 7.84 3k9tA1 SER 235 HA -0.86 -0.02 0.28 -0.75 4.49 3.14 3k9tA1 SER 235 HB2 -0.76 -0.11 0.12 -0.04 3.95 3.16 3k9tA1 SER 235 HB3 -0.92 0.00 -0.01 -0.04 3.93 2.96 3k9tA1 ARG 236 H -0.36 0.39 -0.54 -0.55 8.46 7.41 3k9tA1 ARG 236 HA -0.20 0.10 0.80 -0.75 4.34 4.29 3k9tA1 ARG 236 HB2 -0.28 0.11 0.08 -0.04 1.90 1.78 3k9tA1 ARG 236 HB3 -0.17 -0.08 0.12 -0.04 1.80 1.63 3k9tA1 ARG 236 HG2 -0.07 -0.06 -0.02 -0.04 1.67 1.49 3k9tA1 ARG 236 HG3 -0.14 -0.03 -0.21 -0.04 1.67 1.25 3k9tA1 ARG 236 HD2 0.04 -0.08 -0.08 -0.04 3.22 3.06 3k9tA1 ARG 236 HD3 0.02 0.15 -0.15 -0.04 3.22 3.20 3k9tA1 ASN 237 H -0.42 0.42 -0.32 -0.55 8.53 7.66 3k9tA1 ASN 237 HA -0.32 0.11 0.82 -0.75 4.76 4.61 3k9tA1 ASN 237 HB2 -1.69 0.11 -0.05 -0.04 2.88 1.21 3k9tA1 ASN 237 HB3 -0.76 -0.12 0.08 -0.04 2.79 1.96 3k9tA1 ASN 237 HD21 -0.82 -0.06 -0.16 -0.04 7.03 5.95 3k9tA1 ASN 237 HD22 -2.06 0.48 -0.08 -0.04 7.74 6.04 3k9tA1 GLU 238 H -0.15 0.24 -0.04 -0.55 8.60 8.10 3k9tA1 GLU 238 HA -0.03 0.11 0.43 -0.75 4.29 4.05 3k9tA1 GLU 238 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 3k9tA1 GLU 238 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 3k9tA1 GLU 238 HG2 0.17 0.04 0.04 -0.04 2.34 2.55 3k9tA1 GLU 238 HG3 0.03 0.09 0.08 -0.04 2.34 2.50 3k9tA1 ASP 239 H -0.08 0.10 -0.22 -0.55 8.40 7.66 3k9tA1 ASP 239 HA -0.03 0.07 0.37 -0.75 4.63 4.28 3k9tA1 ASP 239 HB2 -0.03 0.03 -0.00 -0.04 2.71 2.66 3k9tA1 ASP 239 HB3 -0.04 -0.00 0.06 -0.04 2.70 2.67 3k9tA1 LYS 240 H -0.10 0.37 -0.47 -0.55 8.42 7.68 3k9tA1 LYS 240 HA -0.01 0.11 0.57 -0.75 4.32 4.24 3k9tA1 LYS 240 HB2 -0.10 0.16 0.05 -0.04 1.87 1.94 3k9tA1 LYS 240 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.78 3k9tA1 LYS 240 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.37 3k9tA1 LYS 240 HG3 -0.06 -0.08 -0.14 -0.04 1.46 1.14 3k9tA1 LYS 240 HD2 -0.14 0.02 -0.03 -0.04 1.69 1.50 3k9tA1 LYS 240 HD3 0.03 -0.00 -0.07 -0.04 1.68 1.60 3k9tA1 LYS 240 HE2 -0.07 -0.04 -0.06 -0.04 2.99 2.78 3k9tA1 LYS 240 HE3 -0.09 0.05 -0.03 -0.04 2.99 2.88 3k9tA1 LEU 241 H -0.01 0.42 -0.14 -0.55 8.37 8.09 3k9tA1 LEU 241 HA 0.10 0.00 0.30 -0.75 4.35 4.00 3k9tA1 LEU 241 HB2 0.04 0.07 0.11 -0.04 1.64 1.81 3k9tA1 LEU 241 HB3 0.07 0.04 0.05 -0.04 1.64 1.76 3k9tA1 LEU 241 HG 0.01 0.08 0.17 -0.04 1.64 1.86 3k9tA1 LEU 241 HD13 0.09 -0.00 0.03 -0.04 0.93 1.01 3k9tA1 LEU 241 HD23 0.16 -0.04 -0.08 -0.04 0.89 0.88 3k9tA1 LYS 242 H 0.01 0.17 -0.24 -0.55 8.42 7.81 3k9tA1 LYS 242 HA 0.01 0.10 0.38 -0.75 4.32 4.06 3k9tA1 LYS 242 HB2 0.00 -0.02 0.05 -0.04 1.87 1.87 3k9tA1 LYS 242 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 3k9tA1 LYS 242 HG2 0.00 0.07 -0.05 -0.04 1.46 1.45 3k9tA1 LYS 242 HG3 0.00 0.00 -0.21 -0.04 1.46 1.22 3k9tA1 LYS 242 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 3k9tA1 LYS 242 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 3k9tA1 LYS 242 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.88 3k9tA1 LYS 242 HE3 -0.00 0.19 0.06 -0.04 2.99 3.19 3k9tA1 ASN 243 H 0.02 0.32 -0.44 -0.55 8.53 7.89 3k9tA1 ASN 243 HA 0.01 0.10 0.74 -0.75 4.76 4.86 3k9tA1 ASN 243 HB2 0.04 0.11 0.02 -0.04 2.88 3.01 3k9tA1 ASN 243 HB3 0.03 0.10 0.07 -0.04 2.79 2.96 3k9tA1 ASN 243 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.91 3k9tA1 ASN 243 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 3k9tA1 ILE 244 H 0.02 0.41 -0.13 -0.55 8.25 8.00 3k9tA1 ILE 244 HA -0.06 0.08 0.67 -0.75 4.18 4.11 3k9tA1 ILE 244 HB 0.01 0.08 0.18 -0.04 1.89 2.13 3k9tA1 ILE 244 HG12 0.02 -0.05 -0.13 -0.04 1.49 1.29 3k9tA1 ILE 244 HG13 0.07 0.08 -0.04 -0.04 1.21 1.28 3k9tA1 ILE 244 HG23 -0.12 -0.04 -0.12 -0.04 0.93 0.61 3k9tA1 ILE 244 HD13 0.23 -0.03 -0.11 -0.04 0.88 0.93 3k9tA1 LYS 245 H -0.13 0.62 0.42 -0.55 8.42 8.77 3k9tA1 LYS 245 HA -0.08 0.11 0.27 -0.75 4.32 3.86 3k9tA1 LYS 245 HB2 -0.13 0.01 0.14 -0.04 1.87 1.86 3k9tA1 LYS 245 HB3 -0.26 -0.01 0.12 -0.04 1.79 1.60 3k9tA1 LYS 245 HG2 -0.09 -0.04 0.09 -0.04 1.46 1.38 3k9tA1 LYS 245 HG3 -0.04 0.02 0.03 -0.04 1.46 1.43 3k9tA1 LYS 245 HD2 -0.29 0.03 -0.00 -0.04 1.69 1.39 3k9tA1 LYS 245 HD3 -0.13 -0.08 0.04 -0.04 1.68 1.47 3k9tA1 LYS 245 HE2 0.24 0.01 -0.00 -0.04 2.99 3.20 3k9tA1 LYS 245 HE3 0.08 0.02 0.02 -0.04 2.99 3.06 3k9tA1 GLY 247 HA2 -0.18 0.02 0.44 -0.51 4.01 3.78 3k9tA1 GLY 247 HA3 -0.22 -0.10 0.26 -0.51 4.01 3.44 3k9tA1 LEU 248 H -0.11 0.60 0.40 -0.55 8.37 8.71 3k9tA1 LEU 248 HA 0.01 0.23 0.78 -0.75 4.35 4.63 3k9tA1 LEU 248 HB2 0.06 0.00 0.08 -0.04 1.64 1.73 3k9tA1 LEU 248 HB3 0.11 -0.04 -0.09 -0.04 1.64 1.58 3k9tA1 LEU 248 HG -0.06 0.05 -0.32 -0.04 1.64 1.27 3k9tA1 LEU 248 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.53 3k9tA1 LEU 248 HD23 0.08 -0.03 -0.13 -0.04 0.89 0.76 3k9tA1 VAL 249 H 0.07 0.65 0.39 -0.55 8.24 8.81 3k9tA1 VAL 249 HA 0.05 0.18 0.97 -0.75 4.13 4.59 3k9tA1 VAL 249 HB 0.13 0.02 0.13 -0.04 2.12 2.36 3k9tA1 VAL 249 HG13 0.20 -0.06 -0.17 -0.04 0.97 0.90 3k9tA1 VAL 249 HG23 0.17 -0.04 -0.16 -0.04 0.95 0.88 3k9tA1 ALA 250 H 0.03 0.70 0.36 -0.55 8.40 8.94 3k9tA1 ALA 250 HA 0.17 0.25 0.88 -0.75 4.34 4.88 3k9tA1 ALA 250 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 3k9tA1 THR 251 H 0.11 0.55 0.22 -0.55 8.28 8.61 3k9tA1 THR 251 HA -0.05 -0.03 0.59 -0.75 4.39 4.14 3k9tA1 THR 251 HB 0.04 0.02 -0.03 -0.04 4.32 4.32 3k9tA1 THR 251 HG23 0.37 0.02 -0.17 -0.04 1.22 1.39 3k9tA1 CYS 252 H 0.09 0.26 0.27 -0.55 8.50 8.57 3k9tA1 CYS 252 HA 0.09 -0.00 0.37 -0.75 4.58 4.28 3k9tA1 CYS 252 HB2 0.11 0.13 -0.36 -0.04 2.97 2.81 3k9tA1 CYS 252 HB3 0.08 0.32 0.07 -0.04 2.97 3.39 3k9tA1 VAL 253 H 0.01 -0.05 -0.13 -0.55 8.24 7.52 3k9tA1 VAL 253 HA 0.03 0.44 0.79 -0.75 4.13 4.63 3k9tA1 VAL 253 HB 0.02 0.03 0.10 -0.04 2.12 2.23 3k9tA1 VAL 253 HG13 0.08 0.04 0.02 -0.04 0.97 1.06 3k9tA1 VAL 253 HG23 -0.04 -0.06 -0.33 -0.04 0.95 0.48 3k9tA1 GLY 254 H -0.07 -0.05 -0.25 -0.55 8.43 7.52 3k9tA1 GLY 254 HA2 -0.06 0.22 0.49 -0.51 4.01 4.15 3k9tA1 GLY 254 HA3 -0.07 -0.06 0.08 -0.51 4.01 3.44 3k9tA1 ASP 255 H -0.23 -0.04 -0.03 -0.55 8.40 7.55 3k9tA1 ASP 255 HA -0.46 0.46 0.77 -0.75 4.63 4.66 3k9tA1 ASP 255 HB2 -0.69 -0.06 0.24 -0.04 2.71 2.16 3k9tA1 ASP 255 HB3 -0.96 -0.03 0.11 -0.04 2.70 1.78 3k9tA1 ALA 256 H -0.24 0.15 0.23 -0.55 8.40 7.99 3k9tA1 ALA 256 HA -0.09 0.11 0.45 -0.75 4.34 4.07 3k9tA1 ALA 256 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.43 3k9tA1 GLY 257 H -0.09 -0.08 -0.38 -0.55 8.43 7.33 3k9tA1 GLY 257 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 3k9tA1 GLY 257 HA3 -0.01 -0.05 0.25 -0.51 4.01 3.69 3k9tA1 ILE 258 H 0.02 0.00 0.06 -0.55 8.25 7.78 3k9tA1 ILE 258 HA 0.04 0.14 0.42 -0.75 4.18 4.02 3k9tA1 ILE 258 HB 0.08 0.22 -0.09 -0.04 1.89 2.06 3k9tA1 ILE 258 HG12 0.02 -0.10 -0.04 -0.04 1.49 1.33 3k9tA1 ILE 258 HG13 0.06 0.05 -0.29 -0.04 1.21 0.99 3k9tA1 ILE 258 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.87 3k9tA1 ILE 258 HD13 0.06 -0.03 -0.23 -0.04 0.88 0.64 3k9tA1 LYS 259 H 0.09 0.20 0.18 -0.55 8.42 8.34 3k9tA1 LYS 259 HA 0.07 0.14 0.63 -0.75 4.32 4.41 3k9tA1 LYS 259 HB2 0.09 0.00 0.12 -0.04 1.87 2.05 3k9tA1 LYS 259 HB3 0.06 -0.01 0.02 -0.04 1.79 1.82 3k9tA1 LYS 259 HG2 0.05 0.05 -0.03 -0.04 1.46 1.49 3k9tA1 LYS 259 HG3 0.05 -0.01 0.01 -0.04 1.46 1.47 3k9tA1 LYS 259 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 3k9tA1 LYS 259 HD3 0.03 0.03 -0.10 -0.04 1.68 1.60 3k9tA1 LYS 259 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 3k9tA1 LYS 259 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 3k9tA1 ASN 260 H 0.10 0.32 0.30 -0.55 8.53 8.70 3k9tA1 ASN 260 HA 0.19 0.26 0.99 -0.75 4.76 5.44 3k9tA1 ASN 260 HB2 0.07 0.23 0.24 -0.04 2.88 3.38 3k9tA1 ASN 260 HB3 0.11 -0.09 -0.03 -0.04 2.79 2.74 3k9tA1 ASN 260 HD21 0.06 -0.17 -0.17 -0.04 7.03 6.70 3k9tA1 ASN 260 HD22 0.06 0.61 -0.14 -0.04 7.74 8.23 3k9tA1 TYR 261 H 0.18 0.59 0.39 -0.55 8.29 8.90 3k9tA1 TYR 261 HA -0.01 0.31 1.25 -0.75 4.56 5.36 3k9tA1 TYR 261 HB2 -0.04 0.01 -0.02 -0.04 3.06 2.96 3k9tA1 TYR 261 HB3 -0.02 -0.03 0.16 -0.04 2.98 3.05 3k9tA1 TYR 261 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.93 3k9tA1 TYR 261 HE2 -0.06 -0.08 -0.10 -0.04 6.85 6.57 3k9tA1 LYS 262 H -0.31 0.71 0.36 -0.55 8.42 8.63 3k9tA1 LYS 262 HA -0.27 0.18 0.88 -0.75 4.32 4.36 3k9tA1 LYS 262 HB2 -0.16 -0.01 0.07 -0.04 1.87 1.73 3k9tA1 LYS 262 HB3 -0.24 -0.09 0.23 -0.04 1.79 1.65 3k9tA1 LYS 262 HG2 -0.30 0.13 -0.20 -0.04 1.46 1.05 3k9tA1 LYS 262 HG3 -0.37 0.12 -0.10 -0.04 1.46 1.07 3k9tA1 LYS 262 HD2 -0.58 -0.01 0.03 -0.04 1.69 1.08 3k9tA1 LYS 262 HD3 -0.30 -0.13 0.01 -0.04 1.68 1.22 3k9tA1 LYS 262 HE2 -0.65 -0.02 0.04 -0.04 2.99 2.31 3k9tA1 LYS 262 HE3 -1.77 -0.18 0.16 -0.04 2.99 1.16 3k9tA1 ARG 263 H -0.29 0.58 0.20 -0.55 8.46 8.40 3k9tA1 ARG 263 HA -0.48 0.01 0.55 -0.75 4.34 3.66 3k9tA1 ARG 263 HB2 -0.06 -0.10 0.19 -0.04 1.90 1.88 3k9tA1 ARG 263 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.82 3k9tA1 ARG 263 HG2 0.19 -0.04 0.04 -0.04 1.67 1.82 3k9tA1 ARG 263 HG3 -0.05 0.15 0.07 -0.04 1.67 1.80 3k9tA1 ARG 263 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 3k9tA1 ARG 263 HD3 0.03 -0.03 0.13 -0.04 3.22 3.32 3k9tA1 THR 264 H -0.00 0.02 0.08 -0.55 8.28 7.83 3k9tA1 THR 264 HA -0.11 0.40 0.49 -0.75 4.39 4.41 3k9tA1 THR 264 HB -0.04 0.06 0.11 -0.04 4.32 4.41 3k9tA1 THR 264 HG23 0.06 0.02 -0.30 -0.04 1.22 0.96 3k9tA1 LYS 265 H -0.67 0.25 0.18 -0.55 8.42 7.63 3k9tA1 LYS 265 HA -0.76 0.07 0.33 -0.75 4.32 3.21 3k9tA1 LYS 265 HB2 -0.91 0.02 0.08 -0.04 1.87 1.02 3k9tA1 LYS 265 HB3 -1.60 0.04 0.14 -0.04 1.79 0.32 3k9tA1 LYS 265 HG2 -1.27 -0.04 0.06 -0.04 1.46 0.17 3k9tA1 LYS 265 HG3 -1.30 -0.01 -0.25 -0.04 1.46 -0.14 3k9tA1 LYS 265 HD2 -0.56 0.15 0.07 -0.04 1.69 1.31 3k9tA1 LYS 265 HD3 -0.62 0.05 -0.00 -0.04 1.68 1.07 3k9tA1 LYS 265 HE2 -0.34 -0.01 -0.05 -0.04 2.99 2.55 3k9tA1 LYS 265 HE3 -0.36 -0.06 -0.05 -0.04 2.99 2.48 3k9tA1 PHE 266 H -0.40 -0.01 -0.35 -0.55 8.34 7.02 3k9tA1 PHE 266 HA -0.09 0.20 0.50 -0.75 4.62 4.48 3k9tA1 PHE 266 HB2 -0.08 -0.17 -0.06 -0.04 3.15 2.80 3k9tA1 PHE 266 HB3 -0.07 0.05 0.06 -0.04 3.06 3.06 3k9tA1 PHE 266 HD2 -0.08 -0.07 -0.02 -0.04 7.28 7.07 3k9tA1 PHE 266 HE2 -0.08 0.04 -0.22 -0.04 7.38 7.08 3k9tA1 PHE 266 HZ -0.07 0.29 -0.07 -0.04 7.32 7.43 3k9tA1 GLY 267 H -0.00 0.32 -0.38 -0.55 8.43 7.82 3k9tA1 GLY 267 HA2 0.02 0.02 0.34 -0.51 4.01 3.89 3k9tA1 GLY 267 HA3 0.03 0.14 0.26 -0.51 4.01 3.93 3k9tA1 ASP 268 H 0.06 0.39 -0.48 -0.55 8.40 7.83 3k9tA1 ASP 268 HA -0.01 0.21 0.86 -0.75 4.63 4.93 3k9tA1 ASP 268 HB2 -0.06 0.00 0.14 -0.04 2.71 2.75 3k9tA1 ASP 268 HB3 -0.02 0.03 -0.10 -0.04 2.70 2.57 3k9tA1 ALA 269 H 0.06 -0.04 -0.22 -0.55 8.40 7.65 3k9tA1 ALA 269 HA -0.08 0.19 0.43 -0.75 4.34 4.12 3k9tA1 ALA 269 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 3k9tA1 GLU 270 H -0.08 0.23 0.17 -0.55 8.60 8.37 3k9tA1 GLU 270 HA -0.07 0.11 0.33 -0.75 4.29 3.91 3k9tA1 GLU 270 HB2 -0.08 0.05 0.17 -0.04 2.09 2.19 3k9tA1 GLU 270 HB3 -0.10 0.04 0.13 -0.04 1.99 2.02 3k9tA1 GLU 270 HG2 -0.09 -0.03 -0.11 -0.04 2.34 2.07 3k9tA1 GLU 270 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 3k9tA1 ILE 271 H -0.07 0.14 -0.16 -0.55 8.25 7.62 3k9tA1 ILE 271 HA -0.12 0.10 0.31 -0.75 4.18 3.72 3k9tA1 ILE 271 HB -0.09 0.11 0.02 -0.04 1.89 1.88 3k9tA1 ILE 271 HG12 -0.06 0.23 -0.05 -0.04 1.49 1.58 3k9tA1 ILE 271 HG13 -0.04 -0.09 -0.14 -0.04 1.21 0.89 3k9tA1 ILE 271 HG23 0.02 0.03 -0.05 -0.04 0.93 0.88 3k9tA1 ILE 271 HD13 -0.15 -0.01 -0.02 -0.04 0.88 0.65 3k9tA1 ASP 272 H 0.02 0.07 -0.39 -0.55 8.40 7.55 3k9tA1 ASP 272 HA 0.11 0.02 0.33 -0.75 4.63 4.33 3k9tA1 ASP 272 HB2 0.04 0.13 -0.13 -0.04 2.71 2.70 3k9tA1 ASP 272 HB3 0.12 0.15 -0.07 -0.04 2.70 2.87 3k9tA1 LYS 273 H -0.04 0.49 -0.25 -0.55 8.42 8.07 3k9tA1 LYS 273 HA 0.02 0.04 0.35 -0.75 4.32 3.98 3k9tA1 LYS 273 HB2 -0.05 0.08 0.06 -0.04 1.87 1.91 3k9tA1 LYS 273 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.62 3k9tA1 LYS 273 HG2 -0.10 -0.10 -0.09 -0.04 1.46 1.14 3k9tA1 LYS 273 HG3 -0.11 0.11 -0.16 -0.04 1.46 1.26 3k9tA1 LYS 273 HD2 -0.63 -0.01 -0.03 -0.04 1.69 0.99 3k9tA1 LYS 273 HD3 -0.25 -0.01 -0.01 -0.04 1.68 1.37 3k9tA1 LYS 273 HE2 -0.15 0.04 -0.04 -0.04 2.99 2.81 3k9tA1 LYS 273 HE3 -0.25 -0.05 -0.06 -0.04 2.99 2.59 3k9tA1 ILE 274 H -0.08 0.56 -0.20 -0.55 8.25 7.98 3k9tA1 ILE 274 HA -0.10 0.02 0.33 -0.75 4.18 3.68 3k9tA1 ILE 274 HB -0.16 0.02 0.13 -0.04 1.89 1.84 3k9tA1 ILE 274 HG12 -0.20 -0.04 -0.08 -0.04 1.49 1.13 3k9tA1 ILE 274 HG13 -0.10 0.08 -0.02 -0.04 1.21 1.12 3k9tA1 ILE 274 HG23 -0.22 -0.00 -0.16 -0.04 0.93 0.51 3k9tA1 ILE 274 HD13 -0.15 -0.01 -0.15 -0.04 0.88 0.53 3k9tA1 VAL 275 H -0.27 0.68 -0.00 -0.55 8.24 8.10 3k9tA1 VAL 275 HA -0.32 0.01 0.35 -0.75 4.13 3.41 3k9tA1 VAL 275 HB -1.07 0.05 0.08 -0.04 2.12 1.13 3k9tA1 VAL 275 HG13 -0.72 -0.01 -0.14 -0.04 0.97 0.05 3k9tA1 VAL 275 HG23 -0.40 0.00 -0.00 -0.04 0.95 0.51 3k9tA1 GLU 276 H -0.19 0.59 -0.27 -0.55 8.60 8.19 3k9tA1 GLU 276 HA -0.20 -0.03 0.32 -0.75 4.29 3.63 3k9tA1 GLU 276 HB2 0.08 0.08 0.08 -0.04 2.09 2.28 3k9tA1 GLU 276 HB3 0.06 -0.04 0.02 -0.04 1.99 2.00 3k9tA1 GLU 276 HG2 0.08 -0.08 -0.02 -0.04 2.34 2.28 3k9tA1 GLU 276 HG3 -0.07 0.01 0.03 -0.04 2.34 2.28 3k9tA1 LYS 277 H -0.06 0.40 -0.29 -0.55 8.42 7.92 3k9tA1 LYS 277 HA -0.19 0.06 0.39 -0.75 4.32 3.82 3k9tA1 LYS 277 HB2 -0.19 0.09 0.12 -0.04 1.87 1.85 3k9tA1 LYS 277 HB3 -0.12 0.02 0.10 -0.04 1.79 1.75 3k9tA1 LYS 277 HG2 -0.19 -0.09 -0.05 -0.04 1.46 1.09 3k9tA1 LYS 277 HG3 -0.08 -0.09 -0.09 -0.04 1.46 1.16 3k9tA1 LYS 277 HD2 -0.17 0.08 0.02 -0.04 1.69 1.58 3k9tA1 LYS 277 HD3 -1.20 -0.02 -0.06 -0.04 1.68 0.37 3k9tA1 LYS 277 HE2 -0.39 -0.10 -0.53 -0.04 2.99 1.93 3k9tA1 LYS 277 HE3 -0.16 -0.12 -0.18 -0.04 2.99 2.48 3k9tA1 VAL 278 H -0.18 0.46 -0.15 -0.55 8.24 7.83 3k9tA1 VAL 278 HA -0.09 -0.02 0.48 -0.75 4.13 3.75 3k9tA1 VAL 278 HB -0.21 0.07 0.10 -0.04 2.12 2.04 3k9tA1 VAL 278 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.63 3k9tA1 VAL 278 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.63 3k9tA1 LEU 279 H -0.31 0.49 -0.17 -0.55 8.37 7.83 3k9tA1 LEU 279 HA -0.36 -0.04 0.13 -0.75 4.35 3.33 3k9tA1 LEU 279 HB2 -0.80 0.14 0.09 -0.04 1.64 1.03 3k9tA1 LEU 279 HB3 -1.88 -0.08 0.02 -0.04 1.64 -0.33 3k9tA1 LEU 279 HG -0.34 0.14 0.00 -0.04 1.64 1.40 3k9tA1 LEU 279 HD13 -0.17 -0.04 -0.15 -0.04 0.93 0.53 3k9tA1 LEU 279 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 3k9tA1 HIS 281 HA -0.02 -0.10 0.34 -0.75 4.63 4.09 3k9tA1 HIS 281 HB2 -0.07 0.05 0.13 -0.04 3.26 3.33 3k9tA1 HIS 281 HB3 -0.04 -0.11 0.19 -0.04 3.20 3.20 3k9tA1 HIS 281 HD2 -0.14 0.18 0.09 -0.04 6.97 7.05 3k9tA1 HIS 281 HE1 -0.05 0.21 0.18 -0.04 7.75 8.05 3k9tA1 CYS 282 H -0.06 0.55 -1.27 -0.55 8.50 7.18 3k9tA1 CYS 282 HA -0.00 0.02 0.27 -0.75 4.58 4.12 3k9tA1 CYS 282 HB2 -0.04 -0.13 0.04 -0.04 2.97 2.80 3k9tA1 CYS 282 HB3 -0.09 0.30 -0.04 -0.04 2.97 3.10 3k9tA1 GLY 283 H 0.03 0.20 -0.12 -0.55 8.43 7.98 3k9tA1 GLY 283 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 3k9tA1 GLY 283 HA3 0.02 0.10 0.48 -0.51 4.01 4.10 3k9tA1 SER 284 H 0.05 0.17 -0.22 -0.55 8.46 7.92 3k9tA1 SER 284 HA 0.04 0.13 0.83 -0.75 4.49 4.73 3k9tA1 SER 284 HB2 0.06 0.03 -0.03 -0.04 3.95 3.97 3k9tA1 SER 284 HB3 0.05 -0.06 0.15 -0.04 3.93 4.03 3k9tA1 GLU 285 H 0.06 0.06 0.15 -0.55 8.60 8.32 3k9tA1 GLU 285 HA 0.04 0.12 0.63 -0.75 4.29 4.33 3k9tA1 GLU 285 HB2 0.03 -0.06 0.11 -0.04 2.09 2.14 3k9tA1 GLU 285 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3k9tA1 GLU 285 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 3k9tA1 GLU 285 HG3 0.01 -0.02 0.05 -0.04 2.34 2.35 3k9tA1 TYR 286 H -0.22 0.28 0.27 -0.55 8.29 8.07 3k9tA1 TYR 286 HA 0.06 0.16 0.51 -0.75 4.56 4.54 3k9tA1 TYR 286 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 3k9tA1 TYR 286 HB3 0.02 0.07 -0.09 -0.04 2.98 2.93 3k9tA1 TYR 286 HD2 -0.00 0.06 -0.25 -0.04 7.15 6.91 3k9tA1 TYR 286 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.75 3k9tA1 TYR 287 H 0.29 0.57 0.33 -0.55 8.29 8.93 3k9tA1 TYR 287 HA -0.07 0.13 0.86 -0.75 4.56 4.72 3k9tA1 TYR 287 HB2 -0.02 0.01 -0.13 -0.04 3.06 2.88 3k9tA1 TYR 287 HB3 0.03 -0.00 0.06 -0.04 2.98 3.03 3k9tA1 TYR 287 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.03 3k9tA1 TYR 287 HE2 -0.00 -0.05 -0.04 -0.04 6.85 6.72 3k9tA1 VAL 288 H -0.57 0.21 0.19 -0.55 8.24 7.53 3k9tA1 VAL 288 HA -0.02 0.21 1.06 -0.75 4.13 4.63 3k9tA1 VAL 288 HB -0.10 -0.03 0.11 -0.04 2.12 2.06 3k9tA1 VAL 288 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 3k9tA1 VAL 288 HG23 0.22 -0.00 -0.10 -0.04 0.95 1.04 3k9tA1 ALA 289 H -0.11 0.76 0.42 -0.55 8.40 8.92 3k9tA1 ALA 289 HA -0.11 0.11 0.91 -0.75 4.34 4.50 3k9tA1 ALA 289 HB3 0.13 -0.00 0.02 -0.04 1.41 1.52 3k9tA1 ASP 290 H 0.02 0.11 0.15 -0.55 8.40 8.13 3k9tA1 ASP 290 HA -0.01 0.06 0.70 -0.75 4.63 4.62 3k9tA1 ASP 290 HB2 0.04 -0.01 0.08 -0.04 2.71 2.79 3k9tA1 ASP 290 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 3k9tA1 PHE 291 H 0.08 0.11 0.09 -0.55 8.34 8.06 3k9tA1 PHE 291 HA -0.36 0.07 0.43 -0.75 4.62 4.00 3k9tA1 PHE 291 HB2 -0.21 0.19 -0.38 -0.04 3.15 2.71 3k9tA1 PHE 291 HB3 -0.16 -0.02 -0.00 -0.04 3.06 2.84 3k9tA1 PHE 291 HD2 -0.22 0.08 -0.14 -0.04 7.28 6.95 3k9tA1 PHE 291 HE2 -0.16 -0.02 -0.19 -0.04 7.38 6.97 3k9tA1 PHE 291 HZ -0.13 -0.01 -0.16 -0.04 7.32 6.98 3k9tA1 PHE 292 H -1.62 0.32 0.23 -0.55 8.34 6.71 3k9tA1 PHE 292 HA -0.76 0.14 0.40 -0.75 4.62 3.65 3k9tA1 PHE 292 HB2 -2.14 -0.04 -0.00 -0.04 3.15 0.93 3k9tA1 PHE 292 HB3 -0.74 0.09 0.06 -0.04 3.06 2.43 3k9tA1 PHE 292 HD2 -1.37 0.03 -0.20 -0.04 7.28 5.70 3k9tA1 PHE 292 HE2 -0.19 -0.04 -0.12 -0.04 7.38 6.99 3k9tA1 PHE 292 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.17 3k9tA1 PRO 293 HA -0.39 0.10 0.40 -0.51 4.44 4.04 3k9tA1 PRO 293 HB2 0.15 0.01 0.18 -0.04 2.28 2.58 3k9tA1 PRO 293 HB3 0.20 0.06 0.06 -0.04 2.02 2.30 3k9tA1 PRO 293 HG2 0.36 0.02 -0.00 -0.04 2.03 2.36 3k9tA1 PRO 293 HG3 0.16 0.05 0.05 -0.04 2.03 2.25 3k9tA1 PRO 293 HD2 -0.45 0.10 0.06 -0.04 3.68 3.34 3k9tA1 PRO 293 HD3 -0.20 0.16 0.11 -0.04 3.65 3.68 3k9tA1 TRP 294 H -0.62 0.47 -0.41 -0.55 7.97 6.86 3k9tA1 TRP 294 HA -0.01 0.09 0.21 -0.75 4.62 4.15 3k9tA1 TRP 294 HB2 0.04 -0.10 0.15 -0.04 3.23 3.29 3k9tA1 TRP 294 HB3 0.04 0.14 0.06 -0.04 3.23 3.43 3k9tA1 TRP 294 HD1 0.15 -0.03 -0.17 -0.04 7.22 7.13 3k9tA1 TRP 294 HE1 -0.24 0.02 -0.09 -0.04 10.20 9.85 3k9tA1 TRP 294 HE3 0.03 0.09 -0.40 -0.04 7.59 7.27 3k9tA1 TRP 294 HZ2 -0.24 0.02 -0.06 -0.04 7.44 7.12 3k9tA1 TRP 294 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.06 3k9tA1 TRP 294 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.09 3k9tA1 GLY 295 H 0.30 0.18 0.09 -0.55 8.43 8.45 3k9tA1 GLY 295 HA2 -0.15 0.03 0.31 -0.51 4.01 3.69 3k9tA1 GLY 295 HA3 0.09 0.18 0.90 -0.51 4.01 4.67 3k9tA1 SER 296 H 0.01 0.18 0.04 -0.55 8.46 8.14 3k9tA1 SER 296 HA -0.13 0.25 0.89 -0.75 4.49 4.75 3k9tA1 SER 296 HB2 0.11 0.07 -0.03 -0.04 3.95 4.06 3k9tA1 SER 296 HB3 0.19 0.04 0.05 -0.04 3.93 4.18 3k9tA1 ASP 297 H 0.09 0.20 0.08 -0.55 8.40 8.22 3k9tA1 ASP 297 HA -0.09 0.04 0.11 -0.75 4.63 3.94 3k9tA1 ASP 297 HB2 0.16 0.10 0.01 -0.04 2.71 2.95 3k9tA1 ASP 297 HB3 -0.19 0.04 0.09 -0.04 2.70 2.60 3k9tA1 GLU 298 H 0.10 0.09 -0.52 -0.55 8.60 7.72 3k9tA1 GLU 298 HA 0.28 0.06 0.41 -0.75 4.29 4.29 3k9tA1 GLU 298 HB2 0.12 0.19 -0.01 -0.04 2.09 2.35 3k9tA1 GLU 298 HB3 0.09 0.00 -0.10 -0.04 1.99 1.94 3k9tA1 GLU 298 HG2 -0.02 0.05 -0.21 -0.04 2.34 2.12 3k9tA1 GLU 298 HG3 -0.07 0.12 -0.09 -0.04 2.34 2.25 3k9tA1 ARG 299 H 0.01 0.41 -0.24 -0.55 8.46 8.09 3k9tA1 ARG 299 HA 0.14 0.12 0.43 -0.75 4.34 4.28 3k9tA1 ARG 299 HB2 0.04 0.02 -0.21 -0.04 1.90 1.71 3k9tA1 ARG 299 HB3 0.03 0.04 -0.21 -0.04 1.80 1.62 3k9tA1 ARG 299 HG2 -0.02 0.39 -0.03 -0.04 1.67 1.97 3k9tA1 ARG 299 HG3 -0.03 -0.12 -0.19 -0.04 1.67 1.28 3k9tA1 ARG 299 HD2 0.09 0.07 -0.36 -0.04 3.22 2.98 3k9tA1 ARG 299 HD3 0.03 0.01 -0.45 -0.04 3.22 2.77 3k9tA1 GLN 300 H -0.14 0.17 -0.26 -0.55 8.47 7.69 3k9tA1 GLN 300 HA -0.11 0.11 0.57 -0.75 4.36 4.17 3k9tA1 GLN 300 HB2 -0.58 0.05 0.04 -0.04 2.15 1.62 3k9tA1 GLN 300 HB3 -0.25 0.03 -0.03 -0.04 2.02 1.73 3k9tA1 GLN 300 HG2 -0.22 -0.09 0.02 -0.04 2.40 2.07 3k9tA1 GLN 300 HG3 -0.30 -0.01 0.01 -0.04 2.39 2.05 3k9tA1 GLN 300 HE21 -0.04 0.07 -0.11 -0.04 6.97 6.84 3k9tA1 GLN 300 HE22 -0.13 -0.09 -0.09 -0.04 7.69 7.34 3k9tA1 PHE 301 H -0.23 0.40 -0.06 -0.55 8.34 7.89 3k9tA1 PHE 301 HA 0.03 0.05 0.17 -0.75 4.62 4.12 3k9tA1 PHE 301 HB2 -0.01 0.03 0.01 -0.04 3.15 3.14 3k9tA1 PHE 301 HB3 0.01 0.01 -0.04 -0.04 3.06 2.99 3k9tA1 PHE 301 HD2 0.05 0.00 -0.21 -0.04 7.28 7.08 3k9tA1 PHE 301 HE2 0.06 -0.03 -0.14 -0.04 7.38 7.22 3k9tA1 PHE 301 HZ -0.18 -0.02 -0.11 -0.04 7.32 6.97 3k9tA1 SER 302 H 0.05 0.29 -0.55 -0.55 8.46 7.71 3k9tA1 SER 302 HA -0.11 0.14 0.82 -0.75 4.49 4.59 3k9tA1 SER 302 HB2 0.02 0.06 0.05 -0.04 3.95 4.05 3k9tA1 SER 302 HB3 -0.53 -0.11 0.16 -0.04 3.93 3.41 3k9tA1 SER 303 H -0.01 0.33 -0.28 -0.55 8.46 7.95 3k9tA1 SER 303 HA -0.00 0.08 0.52 -0.75 4.49 4.33 3k9tA1 SER 303 HB2 -0.05 -0.26 -0.15 -0.04 3.95 3.44 3k9tA1 SER 303 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 3k9tA1 PRO 304 HA -0.04 0.18 0.26 -0.51 4.44 4.33 3k9tA1 PRO 304 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 3k9tA1 PRO 304 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 3k9tA1 PRO 304 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 3k9tA1 PRO 304 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 3k9tA1 PRO 304 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 3k9tA1 PRO 304 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 3k9tA1 GLY 305 H -0.06 0.04 -0.25 -0.55 8.43 7.62 3k9tA1 GLY 305 HA2 -0.04 0.15 0.53 -0.51 4.01 4.14 3k9tA1 GLY 305 HA3 -0.10 -0.04 0.24 -0.51 4.01 3.60 3k9tA1 ILE 306 H -0.03 0.25 -0.47 -0.55 8.25 7.45 3k9tA1 ILE 306 HA 0.02 0.12 0.73 -0.75 4.18 4.30 3k9tA1 ILE 306 HB 0.03 0.04 0.04 -0.04 1.89 1.96 3k9tA1 ILE 306 HG12 -0.09 -0.16 -0.23 -0.04 1.49 0.97 3k9tA1 ILE 306 HG13 -0.00 0.01 -0.09 -0.04 1.21 1.08 3k9tA1 ILE 306 HG23 0.18 -0.02 -0.10 -0.04 0.93 0.95 3k9tA1 ILE 306 HD13 -0.04 0.04 -0.15 -0.04 0.88 0.68 3k9tA1 ASN 307 H 0.02 0.25 0.07 -0.55 8.53 8.33 3k9tA1 ASN 307 HA -0.02 0.02 0.30 -0.75 4.76 4.30 3k9tA1 ASN 307 HB2 0.02 0.06 -0.36 -0.04 2.88 2.56 3k9tA1 ASN 307 HB3 0.07 0.10 -0.22 -0.04 2.79 2.69 3k9tA1 ASN 307 HD21 0.24 -0.09 0.01 -0.04 7.03 7.15 3k9tA1 ASN 307 HD22 0.12 0.03 0.01 -0.04 7.74 7.85 3k9tA1 LEU 308 H 0.09 0.41 0.10 -0.55 8.37 8.42 3k9tA1 LEU 308 HA 0.10 0.21 0.63 -0.75 4.35 4.54 3k9tA1 LEU 308 HB2 0.08 -0.10 -0.09 -0.04 1.64 1.49 3k9tA1 LEU 308 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 3k9tA1 LEU 308 HG 0.13 0.02 -0.20 -0.04 1.64 1.55 3k9tA1 LEU 308 HD13 0.16 -0.05 -0.07 -0.04 0.93 0.94 3k9tA1 LEU 308 HD23 0.06 0.03 -0.01 -0.04 0.89 0.93 3k9tA1 SER 309 H 0.05 0.31 0.03 -0.55 8.46 8.31 3k9tA1 SER 309 HA 0.17 -0.01 0.80 -0.75 4.49 4.71 3k9tA1 SER 309 HB2 -0.00 0.16 0.41 -0.04 3.95 4.48 3k9tA1 SER 309 HB3 0.11 -0.22 0.13 -0.04 3.93 3.91 3k9tA1 VAL 310 H -0.02 0.24 0.03 -0.55 8.24 7.94 3k9tA1 VAL 310 HA -0.05 0.57 0.96 -0.75 4.13 4.86 3k9tA1 VAL 310 HB 0.06 -0.08 -0.03 -0.04 2.12 2.03 3k9tA1 VAL 310 HG13 -0.03 -0.02 -0.35 -0.04 0.97 0.52 3k9tA1 VAL 310 HG23 -0.24 -0.00 -0.36 -0.04 0.95 0.30 3k9tA1 GLY 311 H 0.03 0.55 0.23 -0.55 8.43 8.70 3k9tA1 GLY 311 HA2 -0.09 0.21 0.66 -0.51 4.01 4.29 3k9tA1 GLY 311 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 3k9tA1 SER 312 H -0.24 0.55 0.23 -0.55 8.46 8.46 3k9tA1 SER 312 HA 0.09 0.12 0.94 -0.75 4.49 4.89 3k9tA1 SER 312 HB2 0.03 -0.08 -0.19 -0.04 3.95 3.67 3k9tA1 SER 312 HB3 -0.05 -0.04 0.16 -0.04 3.93 3.96 3k9tA1 LEU 313 H 0.17 0.26 0.12 -0.55 8.37 8.36 3k9tA1 LEU 313 HA 0.19 0.31 0.87 -0.75 4.35 4.97 3k9tA1 LEU 313 HB2 -0.04 -0.03 -0.03 -0.04 1.64 1.49 3k9tA1 LEU 313 HB3 -0.28 -0.03 0.08 -0.04 1.64 1.37 3k9tA1 LEU 313 HG 0.05 0.04 0.02 -0.04 1.64 1.70 3k9tA1 LEU 313 HD13 0.01 0.05 -0.05 -0.04 0.93 0.89 3k9tA1 LEU 313 HD23 -0.54 -0.01 -0.08 -0.04 0.89 0.22 3k9tA1 ARG 315 HA 0.04 -0.05 0.18 -0.75 4.34 3.76 3k9tA1 ARG 315 HB2 -0.05 -0.16 0.07 -0.04 1.90 1.72 3k9tA1 ARG 315 HB3 -0.03 0.04 -0.14 -0.04 1.80 1.63 3k9tA1 ARG 315 HG2 0.03 -0.06 -0.10 -0.04 1.67 1.49 3k9tA1 ARG 315 HG3 0.02 -0.08 -0.07 -0.04 1.67 1.50 3k9tA1 ARG 315 HD2 -0.01 0.18 -0.19 -0.04 3.22 3.15 3k9tA1 ARG 315 HD3 -0.06 0.01 -0.26 -0.04 3.22 2.87 3k9tA1 SER 316 H -0.07 -0.03 0.02 -0.55 8.46 7.84 3k9tA1 SER 316 HA 0.02 0.04 0.51 -0.75 4.49 4.30 3k9tA1 SER 316 HB2 -0.14 -0.08 0.14 -0.04 3.95 3.83 3k9tA1 SER 316 HB3 0.07 -0.01 0.04 -0.04 3.93 3.99 3k9tA1 CYS 317 H 0.01 0.15 0.20 -0.55 8.50 8.31 3k9tA1 CYS 317 HA -0.12 0.04 0.33 -0.75 4.58 4.08 3k9tA1 CYS 317 HB2 -0.09 0.11 0.08 -0.04 2.97 3.03 3k9tA1 CYS 317 HB3 -0.06 -0.04 0.06 -0.04 2.97 2.88 3k9tA1 TYR 318 H -0.37 0.08 0.08 -0.55 8.29 7.53 3k9tA1 TYR 318 HA 0.04 -0.04 0.46 -0.75 4.56 4.27 3k9tA1 TYR 318 HB2 -0.09 0.03 -0.03 -0.04 3.06 2.93 3k9tA1 TYR 318 HB3 0.20 -0.02 0.09 -0.04 2.98 3.21 3k9tA1 TYR 318 HD2 0.14 0.03 -0.06 -0.04 7.15 7.21 3k9tA1 TYR 318 HE2 0.21 0.03 -0.03 -0.04 6.85 7.02 3k9tA1 GLY 319 H -1.65 0.08 0.14 -0.55 8.43 6.46 3k9tA1 GLY 319 HA2 -0.85 -0.00 0.34 -0.51 4.01 2.98 3k9tA1 GLY 319 HA3 -0.27 0.20 0.71 -0.51 4.01 4.14 3k9tA1 PHE 320 H -0.04 0.27 -0.02 -0.55 8.34 8.00 3k9tA1 PHE 320 HA -0.01 0.05 0.40 -0.75 4.62 4.31 3k9tA1 PHE 320 HB2 0.10 -0.02 0.03 -0.04 3.15 3.22 3k9tA1 PHE 320 HB3 0.05 0.20 -0.04 -0.04 3.06 3.22 3k9tA1 PHE 320 HD2 0.03 0.29 -0.42 -0.04 7.28 7.14 3k9tA1 PHE 320 HE2 0.08 0.00 -0.19 -0.04 7.38 7.23 3k9tA1 PHE 320 HZ 0.30 -0.09 -0.00 -0.04 7.32 7.48 3k9tA1 ASP 321 H 0.20 0.12 0.14 -0.55 8.40 8.31 3k9tA1 ASP 321 HA 0.06 0.07 0.44 -0.75 4.63 4.46 3k9tA1 ASP 321 HB2 0.07 0.03 0.15 -0.04 2.71 2.92 3k9tA1 ASP 321 HB3 0.10 -0.01 0.16 -0.04 2.70 2.91 3k9tA1 GLY 322 H 0.04 0.20 0.19 -0.55 8.43 8.30 3k9tA1 GLY 322 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 3k9tA1 GLY 322 HA3 0.01 0.14 0.68 -0.51 4.01 4.34 3k9tA1 TYR 323 H -0.18 0.59 -0.15 -0.55 8.29 8.00 3k9tA1 TYR 323 HA -0.31 0.01 0.41 -0.75 4.56 3.92 3k9tA1 TYR 323 HB2 -1.38 -0.06 0.11 -0.04 3.06 1.68 3k9tA1 TYR 323 HB3 -1.73 0.24 0.05 -0.04 2.98 1.49 3k9tA1 TYR 323 HD2 -0.27 0.07 -0.01 -0.04 7.15 6.90 3k9tA1 TYR 323 HE2 -0.37 0.03 -0.06 -0.04 6.85 6.42 3k9tA1 HIS 324 H 0.09 0.11 0.20 -0.55 8.41 8.26 3k9tA1 HIS 324 HA -0.03 0.06 0.35 -0.75 4.63 4.26 3k9tA1 HIS 324 HB2 -0.81 0.09 -0.18 -0.04 3.26 2.31 3k9tA1 HIS 324 HB3 -0.19 0.09 0.27 -0.04 3.20 3.33 3k9tA1 HIS 324 HD2 0.10 0.00 0.09 -0.04 6.97 7.12 3k9tA1 HIS 324 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.76 3k9tA1 THR 325 H 0.04 0.26 -0.13 -0.55 8.28 7.90 3k9tA1 THR 325 HA 0.04 0.32 0.74 -0.75 4.39 4.74 3k9tA1 THR 325 HB 0.02 -0.06 0.04 -0.04 4.32 4.28 3k9tA1 THR 325 HG23 -0.02 0.10 -0.34 -0.04 1.22 0.92 3k9tA1 SER 326 H 0.03 0.28 0.23 -0.55 8.46 8.46 3k9tA1 SER 326 HA 0.07 0.23 0.38 -0.75 4.49 4.43 3k9tA1 SER 326 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 3k9tA1 SER 326 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 3k9tA1 ALA 327 H 0.04 0.03 -0.47 -0.55 8.40 7.46 3k9tA1 ALA 327 HA 0.04 0.06 0.52 -0.75 4.34 4.20 3k9tA1 ALA 327 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3k9tA1 ASP 328 H 0.09 0.45 -0.17 -0.55 8.40 8.22 3k9tA1 ASP 328 HA 0.07 0.01 0.60 -0.75 4.63 4.55 3k9tA1 ASP 328 HB2 0.29 -0.02 0.05 -0.04 2.71 2.99 3k9tA1 ASP 328 HB3 0.22 0.19 0.23 -0.04 2.70 3.30 3k9tA1 ASN 329 H 0.15 0.39 -0.05 -0.55 8.53 8.48 3k9tA1 ASN 329 HA 0.13 0.32 0.74 -0.75 4.76 5.19 3k9tA1 ASN 329 HB2 -0.02 -0.15 0.16 -0.04 2.88 2.83 3k9tA1 ASN 329 HB3 0.12 0.33 -0.04 -0.04 2.79 3.17 3k9tA1 ASN 329 HD21 0.06 -0.06 0.04 -0.04 7.03 7.02 3k9tA1 ASN 329 HD22 0.07 0.16 0.08 -0.04 7.74 8.00 3k9tA1 LEU 330 H -0.34 0.21 0.12 -0.55 8.37 7.81 3k9tA1 LEU 330 HA -0.06 0.13 0.25 -0.75 4.35 3.92 3k9tA1 LEU 330 HB2 -0.17 -0.04 0.15 -0.04 1.64 1.54 3k9tA1 LEU 330 HB3 0.06 0.03 0.02 -0.04 1.64 1.72 3k9tA1 LEU 330 HG -1.17 0.00 0.05 -0.04 1.64 0.48 3k9tA1 LEU 330 HD13 -0.25 0.02 0.04 -0.04 0.93 0.71 3k9tA1 LEU 330 HD23 -0.30 0.03 -0.09 -0.04 0.89 0.49 3k9tA1 CYS 331 H 0.00 0.06 -0.12 -0.55 8.50 7.90 3k9tA1 CYS 331 HA -0.01 0.00 0.42 -0.75 4.58 4.23 3k9tA1 CYS 331 HB2 0.03 0.00 0.07 -0.04 2.97 3.03 3k9tA1 CYS 331 HB3 0.03 0.00 0.05 -0.04 2.97 3.01 3k9tA1 TYR 332 H 0.15 0.36 -0.60 -0.55 8.29 7.65 3k9tA1 TYR 332 HA -0.00 0.09 0.52 -0.75 4.56 4.42 3k9tA1 TYR 332 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 3k9tA1 TYR 332 HB3 0.04 0.19 0.14 -0.04 2.98 3.31 3k9tA1 TYR 332 HD2 0.02 -0.02 0.05 -0.04 7.15 7.16 3k9tA1 TYR 332 HE2 -0.37 -0.05 0.02 -0.04 6.85 6.41 3k9tA1 ASN 334 HA -0.12 -0.08 0.23 -0.75 4.76 4.03 3k9tA1 ASN 334 HB2 -0.13 0.03 -0.07 -0.04 2.88 2.67 3k9tA1 ASN 334 HB3 -0.12 0.11 0.04 -0.04 2.79 2.77 3k9tA1 ASN 334 HD21 -0.06 0.02 0.01 -0.04 7.03 6.96 3k9tA1 ASN 334 HD22 -0.07 0.07 0.00 -0.04 7.74 7.69 3k9tA1 LYS 335 H -0.13 0.13 0.13 -0.55 8.42 8.00 3k9tA1 LYS 335 HA -0.08 0.15 0.32 -0.75 4.32 3.97 3k9tA1 LYS 335 HB2 -0.11 -0.03 0.13 -0.04 1.87 1.82 3k9tA1 LYS 335 HB3 -0.09 0.02 -0.03 -0.04 1.79 1.65 3k9tA1 LYS 335 HG2 -0.13 0.09 -0.02 -0.04 1.46 1.36 3k9tA1 LYS 335 HG3 -0.27 0.01 0.07 -0.04 1.46 1.23 3k9tA1 LYS 335 HD2 -0.16 -0.01 0.03 -0.04 1.69 1.51 3k9tA1 LYS 335 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.53 3k9tA1 LYS 335 HE2 -0.11 0.04 0.08 -0.04 2.99 2.96 3k9tA1 LYS 335 HE3 -0.60 0.02 0.02 -0.04 2.99 2.39 3k9tA1 ASP 336 H -0.06 0.09 -0.12 -0.55 8.40 7.76 3k9tA1 ASP 336 HA -0.03 0.07 0.44 -0.75 4.63 4.35 3k9tA1 ASP 336 HB2 -0.04 0.02 0.03 -0.04 2.71 2.68 3k9tA1 ASP 336 HB3 -0.02 0.08 0.01 -0.04 2.70 2.73 3k9tA1 GLY 337 H -0.06 0.10 -0.41 -0.55 8.43 7.52 3k9tA1 GLY 337 HA2 -0.02 0.06 0.42 -0.51 4.01 3.96 3k9tA1 GLY 337 HA3 -0.06 0.30 0.15 -0.51 4.01 3.89 3k9tA1 LEU 338 H -0.05 0.59 0.01 -0.55 8.37 8.37 3k9tA1 LEU 338 HA -0.02 0.14 0.52 -0.75 4.35 4.23 3k9tA1 LEU 338 HB2 -0.06 0.05 0.22 -0.04 1.64 1.81 3k9tA1 LEU 338 HB3 -0.08 -0.08 0.04 -0.04 1.64 1.48 3k9tA1 LEU 338 HG -0.05 0.20 0.10 -0.04 1.64 1.85 3k9tA1 LEU 338 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3k9tA1 LEU 338 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 3k9tA1 ALA 339 H -0.03 0.73 -0.03 -0.55 8.40 8.52 3k9tA1 ALA 339 HA 0.01 0.01 0.41 -0.75 4.34 4.02 3k9tA1 ALA 339 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 3k9tA1 ASP 340 H 0.02 0.53 -0.32 -0.55 8.40 8.08 3k9tA1 ASP 340 HA 0.05 -0.02 0.38 -0.75 4.63 4.29 3k9tA1 ASP 340 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3k9tA1 ASP 340 HB3 0.02 0.11 0.14 -0.04 2.70 2.94 3k9tA1 SER 341 H 0.05 0.78 -0.01 -0.55 8.46 8.74 3k9tA1 SER 341 HA 0.13 -0.02 0.54 -0.75 4.49 4.39 3k9tA1 SER 341 HB2 0.06 0.07 0.19 -0.04 3.95 4.23 3k9tA1 SER 341 HB3 0.12 -0.14 0.05 -0.04 3.93 3.93 3k9tA1 TYR 342 H 0.19 0.62 -0.23 -0.55 8.29 8.32 3k9tA1 TYR 342 HA 0.03 -0.02 0.39 -0.75 4.56 4.21 3k9tA1 TYR 342 HB2 -0.02 -0.02 0.03 -0.04 3.06 3.00 3k9tA1 TYR 342 HB3 -0.00 0.17 0.16 -0.04 2.98 3.27 3k9tA1 TYR 342 HD2 0.04 0.03 -0.07 -0.04 7.15 7.10 3k9tA1 TYR 342 HE2 0.10 0.13 -0.21 -0.04 6.85 6.83 3k9tA1 LYS 343 H 0.18 0.65 -0.01 -0.55 8.42 8.69 3k9tA1 LYS 343 HA -0.11 -0.03 0.46 -0.75 4.32 3.89 3k9tA1 LYS 343 HB2 0.09 0.01 0.16 -0.04 1.87 2.09 3k9tA1 LYS 343 HB3 0.06 0.13 0.20 -0.04 1.79 2.14 3k9tA1 LYS 343 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 3k9tA1 LYS 343 HG3 -0.01 -0.10 0.01 -0.04 1.46 1.32 3k9tA1 LYS 343 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3k9tA1 LYS 343 HD3 0.04 0.02 0.03 -0.04 1.68 1.74 3k9tA1 LYS 343 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.89 3k9tA1 LYS 343 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 3k9tA1 THR 344 H 0.06 0.55 -0.34 -0.55 8.28 7.99 3k9tA1 THR 344 HA -0.04 0.02 0.29 -0.75 4.39 3.90 3k9tA1 THR 344 HB 0.05 0.08 0.13 -0.04 4.32 4.53 3k9tA1 THR 344 HG23 -0.12 -0.03 -0.11 -0.04 1.22 0.93 3k9tA1 TYR 345 H 0.22 0.62 -0.08 -0.55 8.29 8.51 3k9tA1 TYR 345 HA -0.05 -0.02 0.45 -0.75 4.56 4.19 3k9tA1 TYR 345 HB2 -0.02 0.17 0.16 -0.04 3.06 3.32 3k9tA1 TYR 345 HB3 -0.02 -0.05 -0.06 -0.04 2.98 2.80 3k9tA1 TYR 345 HD2 0.01 0.15 0.01 -0.04 7.15 7.28 3k9tA1 TYR 345 HE2 0.02 0.04 -0.04 -0.04 6.85 6.82 3k9tA1 LEU 346 H -0.08 0.65 -0.20 -0.55 8.37 8.19 3k9tA1 LEU 346 HA -0.05 -0.01 0.42 -0.75 4.35 3.95 3k9tA1 LEU 346 HB2 -0.19 0.14 0.11 -0.04 1.64 1.67 3k9tA1 LEU 346 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.39 3k9tA1 LEU 346 HG -0.64 0.20 -0.03 -0.04 1.64 1.13 3k9tA1 LEU 346 HD13 -0.35 -0.01 -0.16 -0.04 0.93 0.37 3k9tA1 LEU 346 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 3k9tA1 GLU 347 H -0.06 0.56 -0.24 -0.55 8.60 8.32 3k9tA1 GLU 347 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 3k9tA1 GLU 347 HB2 -0.07 0.10 0.08 -0.04 2.09 2.16 3k9tA1 GLU 347 HB3 -0.08 0.10 0.07 -0.04 1.99 2.04 3k9tA1 GLU 347 HG2 -0.07 0.06 -0.05 -0.04 2.34 2.24 3k9tA1 GLU 347 HG3 -0.07 -0.05 -0.12 -0.04 2.34 2.06 3k9tA1 VAL 348 H -0.09 0.70 -0.11 -0.55 8.24 8.19 3k9tA1 VAL 348 HA -0.15 0.01 0.48 -0.75 4.13 3.71 3k9tA1 VAL 348 HB -0.17 0.17 0.19 -0.04 2.12 2.27 3k9tA1 VAL 348 HG13 -0.18 -0.04 -0.16 -0.04 0.97 0.55 3k9tA1 VAL 348 HG23 -0.25 0.04 -0.01 -0.04 0.95 0.68 3k9tA1 ILE 349 H -0.02 0.54 -0.24 -0.55 8.25 7.99 3k9tA1 ILE 349 HA 0.03 -0.03 0.27 -0.75 4.18 3.70 3k9tA1 ILE 349 HB -0.00 0.10 0.13 -0.04 1.89 2.08 3k9tA1 ILE 349 HG12 0.14 -0.06 -0.05 -0.04 1.49 1.49 3k9tA1 ILE 349 HG13 0.04 0.09 0.00 -0.04 1.21 1.30 3k9tA1 ILE 349 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3k9tA1 ILE 349 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3k9tA1 TYR 350 H 0.11 0.79 -0.03 -0.55 8.29 8.61 3k9tA1 TYR 350 HA 0.01 -0.01 0.42 -0.75 4.56 4.22 3k9tA1 TYR 350 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.08 3k9tA1 TYR 350 HB3 -0.03 0.12 0.13 -0.04 2.98 3.16 3k9tA1 TYR 350 HD2 0.05 0.01 -0.20 -0.04 7.15 6.97 3k9tA1 TYR 350 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 3k9tA1 THR 351 H 0.01 0.54 -0.44 -0.55 8.28 7.84 3k9tA1 THR 351 HA -0.39 -0.03 0.32 -0.75 4.39 3.54 3k9tA1 THR 351 HB -0.29 0.12 0.12 -0.04 4.32 4.23 3k9tA1 THR 351 HG23 -1.18 -0.03 -0.08 -0.04 1.22 -0.11 3k9tA1 ILE 352 H -0.11 0.61 -0.03 -0.55 8.25 8.18 3k9tA1 ILE 352 HA -0.11 -0.04 0.36 -0.75 4.18 3.64 3k9tA1 ILE 352 HB -0.01 0.14 0.15 -0.04 1.89 2.13 3k9tA1 ILE 352 HG12 -0.18 -0.08 -0.03 -0.04 1.49 1.16 3k9tA1 ILE 352 HG13 -0.14 0.14 0.01 -0.04 1.21 1.18 3k9tA1 ILE 352 HG23 -0.23 -0.03 -0.18 -0.04 0.93 0.46 3k9tA1 ILE 352 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.58 3k9tA1 GLU 353 H 0.00 0.57 -0.24 -0.55 8.60 8.38 3k9tA1 GLU 353 HA 0.18 -0.04 0.38 -0.75 4.29 4.05 3k9tA1 GLU 353 HB2 -0.07 0.15 0.14 -0.04 2.09 2.27 3k9tA1 GLU 353 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 3k9tA1 GLU 353 HG2 0.21 0.04 0.03 -0.04 2.34 2.57 3k9tA1 GLU 353 HG3 0.07 0.01 -0.05 -0.04 2.34 2.32 3k9tA1 ASN 354 H -0.12 0.48 -0.15 -0.55 8.53 8.19 3k9tA1 ASN 354 HA -0.06 0.14 0.74 -0.75 4.76 4.82 3k9tA1 ASN 354 HB2 -0.13 0.10 0.08 -0.04 2.88 2.89 3k9tA1 ASN 354 HB3 -0.06 -0.09 0.18 -0.04 2.79 2.78 3k9tA1 ASN 354 HD21 -0.85 -0.03 0.01 -0.04 7.03 6.12 3k9tA1 ASN 354 HD22 -1.88 0.09 0.02 -0.04 7.74 5.94 3k9tA1 ASN 355 H 0.03 0.38 -0.43 -0.55 8.53 7.97 3k9tA1 ASN 355 HA 0.29 -0.04 0.60 -0.75 4.76 4.85 3k9tA1 ASN 355 HB2 -0.04 0.21 0.11 -0.04 2.88 3.12 3k9tA1 ASN 355 HB3 0.03 0.08 0.21 -0.04 2.79 3.07 3k9tA1 ASN 355 HD21 0.02 -0.11 0.02 -0.04 7.03 6.92 3k9tA1 ASN 355 HD22 -0.01 0.07 0.05 -0.04 7.74 7.81 3k9tA1 ARG 356 H 0.04 0.40 0.04 -0.55 8.46 8.38 3k9tA1 ARG 356 HA -0.12 0.16 0.48 -0.75 4.34 4.11 3k9tA1 ARG 356 HB2 -0.26 0.01 0.04 -0.04 1.90 1.65 3k9tA1 ARG 356 HB3 -0.56 0.03 0.08 -0.04 1.80 1.31 3k9tA1 ARG 356 HG2 -0.19 0.02 -0.05 -0.04 1.67 1.42 3k9tA1 ARG 356 HG3 -0.10 -0.02 -0.23 -0.04 1.67 1.27 3k9tA1 ARG 356 HD2 -0.14 0.00 -0.01 -0.04 3.22 3.03 3k9tA1 ARG 356 HD3 -0.26 -0.02 -0.00 -0.04 3.22 2.89 3k9tA1 THR 357 H -0.24 0.28 0.19 -0.55 8.28 7.96 3k9tA1 THR 357 HA -0.01 0.18 0.75 -0.75 4.39 4.55 3k9tA1 THR 357 HB -0.06 0.03 0.07 -0.04 4.32 4.31 3k9tA1 THR 357 HG23 0.01 0.09 -0.29 -0.04 1.22 0.99 3k9tA1 TYR 358 H 0.16 0.29 0.13 -0.55 8.29 8.31 3k9tA1 TYR 358 HA 0.03 0.23 1.08 -0.75 4.56 5.15 3k9tA1 TYR 358 HB2 0.04 0.02 -0.07 -0.04 3.06 3.00 3k9tA1 TYR 358 HB3 0.07 0.04 -0.06 -0.04 2.98 2.98 3k9tA1 TYR 358 HD2 0.07 0.02 -0.36 -0.04 7.15 6.84 3k9tA1 TYR 358 HE2 -0.22 -0.01 -0.13 -0.04 6.85 6.45 3k9tA1 LEU 359 H 0.21 0.63 0.26 -0.55 8.37 8.92 3k9tA1 LEU 359 HA 0.09 0.20 0.74 -0.75 4.35 4.62 3k9tA1 LEU 359 HB2 0.07 -0.07 -0.14 -0.04 1.64 1.45 3k9tA1 LEU 359 HB3 0.08 -0.08 0.03 -0.04 1.64 1.63 3k9tA1 LEU 359 HG 0.05 0.23 -0.24 -0.04 1.64 1.63 3k9tA1 LEU 359 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.78 3k9tA1 LEU 359 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.76 3k9tA1 ASN 360 H 0.07 0.74 0.22 -0.55 8.53 9.02 3k9tA1 ASN 360 HA 0.04 0.15 0.71 -0.75 4.76 4.91 3k9tA1 ASN 360 HB2 0.05 0.20 0.16 -0.04 2.88 3.26 3k9tA1 ASN 360 HB3 0.04 -0.03 0.15 -0.04 2.79 2.91 3k9tA1 ASN 360 HD21 0.03 -0.03 -0.14 -0.04 7.03 6.86 3k9tA1 ASN 360 HD22 0.04 0.64 0.02 -0.04 7.74 8.40 3k9tA1 LEU 361 H 0.02 0.73 0.19 -0.55 8.37 8.76 3k9tA1 LEU 361 HA 0.02 0.08 0.56 -0.75 4.35 4.25 3k9tA1 LEU 361 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.65 3k9tA1 LEU 361 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 3k9tA1 LEU 361 HG 0.03 0.02 -0.29 -0.04 1.64 1.37 3k9tA1 LEU 361 HD13 -0.01 0.04 -0.16 -0.04 0.93 0.75 3k9tA1 LEU 361 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 3k9tA1 ASN 362 H 0.01 0.12 -0.37 -0.55 8.53 7.75 3k9tA1 ASN 362 HA 0.01 0.11 0.68 -0.75 4.76 4.79 3k9tA1 ASN 362 HB2 -0.00 -0.02 -0.07 -0.04 2.88 2.75 3k9tA1 ASN 362 HB3 0.01 0.00 0.11 -0.04 2.79 2.87 3k9tA1 ASN 362 HD21 0.00 0.06 -0.32 -0.04 7.03 6.73 3k9tA1 ASN 362 HD22 0.01 0.08 -0.14 -0.04 7.74 7.66 3k9tA1 PRO 363 HA 0.02 0.17 0.31 -0.51 4.44 4.43 3k9tA1 PRO 363 HB2 0.02 -0.06 -0.02 -0.04 2.28 2.19 3k9tA1 PRO 363 HB3 0.03 0.13 0.08 -0.04 2.02 2.22 3k9tA1 PRO 363 HG2 0.01 -0.07 -0.01 -0.04 2.03 1.91 3k9tA1 PRO 363 HG3 0.02 0.05 0.02 -0.04 2.03 2.07 3k9tA1 PRO 363 HD2 0.01 0.05 -0.05 -0.04 3.68 3.65 3k9tA1 PRO 363 HD3 0.02 0.23 -0.35 -0.04 3.65 3.51 3k9tA1 LYS 364 H 0.01 0.06 -0.27 -0.55 8.42 7.67 3k9tA1 LYS 364 HA 0.00 0.00 0.62 -0.75 4.32 4.19 3k9tA1 LYS 364 HB2 0.00 0.00 0.11 -0.04 1.87 1.95 3k9tA1 LYS 364 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 3k9tA1 LYS 364 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 3k9tA1 LYS 364 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 3k9tA1 LYS 364 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3k9tA1 LYS 364 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3k9tA1 LYS 364 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3k9tA1 LYS 364 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 3k9tA1 CYS 365 H -0.00 0.12 0.17 -0.55 8.50 8.24 3k9tA1 CYS 365 HA -0.01 -0.05 0.33 -0.75 4.58 4.09 3k9tA1 CYS 365 HB2 -0.00 0.24 0.19 -0.04 2.97 3.36 3k9tA1 CYS 365 HB3 -0.01 -0.10 0.17 -0.04 2.97 2.98 3k9tA1 GLU 366 H -0.01 -0.03 0.10 -0.55 8.60 8.11 3k9tA1 GLU 366 HA 0.04 0.21 0.46 -0.75 4.29 4.25 3k9tA1 GLU 366 HB2 0.13 0.08 0.16 -0.04 2.09 2.41 3k9tA1 GLU 366 HB3 0.03 -0.01 0.09 -0.04 1.99 2.05 3k9tA1 GLU 366 HG2 -0.03 -0.11 0.10 -0.04 2.34 2.26 3k9tA1 GLU 366 HG3 0.03 0.06 -0.03 -0.04 2.34 2.35 3k9tA1 PRO 367 HA 0.01 0.12 0.61 -0.51 4.44 4.67 3k9tA1 PRO 367 HB2 -0.00 -0.07 -0.16 -0.04 2.28 2.01 3k9tA1 PRO 367 HB3 -0.00 0.09 0.06 -0.04 2.02 2.13 3k9tA1 PRO 367 HG2 0.01 -0.07 0.02 -0.04 2.03 1.95 3k9tA1 PRO 367 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 3k9tA1 PRO 367 HD2 0.07 0.03 0.23 -0.04 3.68 3.97 3k9tA1 PRO 367 HD3 0.03 0.32 0.15 -0.04 3.65 4.11 3k9tA1 GLN 368 H 0.00 0.15 0.03 -0.55 8.47 8.11 3k9tA1 GLN 368 HA 0.01 0.13 0.54 -0.75 4.36 4.29 3k9tA1 GLN 368 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 3k9tA1 GLN 368 HB3 -0.00 -0.05 0.17 -0.04 2.02 2.09 3k9tA1 GLN 368 HG2 -0.00 -0.05 -0.10 -0.04 2.40 2.21 3k9tA1 GLN 368 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.38 3k9tA1 GLN 368 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 3k9tA1 GLN 368 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 3k9tA1 LEU 369 H 0.02 0.42 0.01 -0.55 8.37 8.27 3k9tA1 LEU 369 HA -0.03 -0.04 0.29 -0.75 4.35 3.82 3k9tA1 LEU 369 HB2 -0.02 0.01 0.13 -0.04 1.64 1.71 3k9tA1 LEU 369 HB3 -0.06 -0.01 -0.00 -0.04 1.64 1.52 3k9tA1 LEU 369 HG -0.03 0.10 0.04 -0.04 1.64 1.71 3k9tA1 LEU 369 HD13 -0.31 0.01 -0.01 -0.04 0.93 0.59 3k9tA1 LEU 369 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 3k9tA1 GLY 370 H -0.03 -0.05 0.23 -0.55 8.43 8.04 3k9tA1 GLY 370 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 3k9tA1 GLY 370 HA3 -0.02 0.23 0.66 -0.51 4.01 4.37 3k9tA1 LYS 371 H -0.02 0.53 0.16 -0.55 8.42 8.54 3k9tA1 LYS 371 HA -0.01 0.11 0.66 -0.75 4.32 4.32 3k9tA1 LYS 371 HB2 -0.02 0.01 0.06 -0.04 1.87 1.89 3k9tA1 LYS 371 HB3 -0.01 0.01 0.12 -0.04 1.79 1.86 3k9tA1 LYS 371 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 3k9tA1 LYS 371 HG3 -0.01 0.14 0.10 -0.04 1.46 1.65 3k9tA1 LYS 371 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 3k9tA1 LYS 371 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 3k9tA1 LYS 371 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3k9tA1 LYS 371 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 3k9tA1 ARG 372 H -0.02 -0.23 -0.26 -0.55 8.46 7.40 3k9tA1 ARG 372 HA -0.02 0.26 0.87 -0.75 4.34 4.70 3k9tA1 ARG 372 HB2 -0.03 -0.03 -0.04 -0.04 1.90 1.75 3k9tA1 ARG 372 HB3 -0.03 0.09 0.10 -0.04 1.80 1.91 3k9tA1 ARG 372 HG2 -0.02 0.13 -0.24 -0.04 1.67 1.49 3k9tA1 ARG 372 HG3 -0.02 -0.24 -0.35 -0.04 1.67 1.02 3k9tA1 ARG 372 HD2 -0.03 -0.08 -0.08 -0.04 3.22 2.99 3k9tA1 ARG 372 HD3 -0.03 0.25 0.00 -0.04 3.22 3.40 3k9tA1 GLY 373 H -0.03 -0.02 -0.09 -0.55 8.43 7.74 3k9tA1 GLY 373 HA2 -0.03 0.02 0.17 -0.51 4.01 3.66 3k9tA1 GLY 373 HA3 -0.02 0.10 0.10 -0.51 4.01 3.69 3k9tA1 ASP 387 HA 0.04 -0.11 0.23 -0.75 4.63 4.04 3k9tA1 ASP 387 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 3k9tA1 ASP 387 HB3 0.03 0.05 0.14 -0.04 2.70 2.87 3k9tA1 GLU 388 H -0.14 0.09 0.10 -0.55 8.60 8.10 3k9tA1 GLU 388 HA -0.35 0.15 0.22 -0.75 4.29 3.56 3k9tA1 GLU 388 HB2 -0.47 0.04 0.04 -0.04 2.09 1.66 3k9tA1 GLU 388 HB3 -0.29 0.02 0.05 -0.04 1.99 1.73 3k9tA1 GLU 388 HG2 -0.22 0.01 0.09 -0.04 2.34 2.17 3k9tA1 GLU 388 HG3 -0.72 -0.10 0.10 -0.04 2.34 1.58 3k9tA1 PHE 389 H -0.08 -0.01 -0.14 -0.55 8.34 7.55 3k9tA1 PHE 389 HA 0.24 0.09 0.42 -0.75 4.62 4.62 3k9tA1 PHE 389 HB2 0.12 -0.03 0.04 -0.04 3.15 3.24 3k9tA1 PHE 389 HB3 0.18 0.06 -0.01 -0.04 3.06 3.25 3k9tA1 PHE 389 HD2 0.08 0.02 0.01 -0.04 7.28 7.34 3k9tA1 PHE 389 HE2 0.05 -0.00 0.00 -0.04 7.38 7.38 3k9tA1 PHE 389 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.31 3k9tA1 ALA 390 H 0.23 0.05 -0.21 -0.55 8.40 7.93 3k9tA1 ALA 390 HA 0.30 0.04 0.26 -0.75 4.34 4.19 3k9tA1 ALA 390 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 3k9tA1 PHE 392 HA -0.06 -0.10 0.35 -0.75 4.62 4.05 3k9tA1 PHE 392 HB2 -0.14 0.09 0.11 -0.04 3.15 3.17 3k9tA1 PHE 392 HB3 -0.19 -0.07 -0.02 -0.04 3.06 2.73 3k9tA1 PHE 392 HD2 -0.15 -0.04 -0.00 -0.04 7.28 7.04 3k9tA1 PHE 392 HE2 -0.18 -0.05 -0.00 -0.04 7.38 7.11 3k9tA1 PHE 392 HZ -0.12 -0.04 0.02 -0.04 7.32 7.14 3k9tA1 TRP 393 H 0.27 0.53 -0.74 -0.55 7.97 7.48 3k9tA1 TRP 393 HA 0.09 -0.00 0.58 -0.75 4.62 4.54 3k9tA1 TRP 393 HB2 0.06 0.15 0.14 -0.04 3.23 3.55 3k9tA1 TRP 393 HB3 0.05 -0.06 -0.08 -0.04 3.23 3.10 3k9tA1 TRP 393 HD1 0.11 0.01 -0.14 -0.04 7.22 7.17 3k9tA1 TRP 393 HE1 0.08 0.00 -0.01 -0.04 10.20 10.23 3k9tA1 TRP 393 HE3 0.06 -0.01 0.05 -0.04 7.59 7.65 3k9tA1 TRP 393 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 3k9tA1 TRP 393 HZ3 0.04 -0.04 -0.03 -0.04 7.13 7.06 3k9tA1 TRP 393 HH2 0.04 -0.03 -0.06 -0.04 7.19 7.10 3k9tA1 VAL 394 H 0.21 0.59 0.26 -0.55 8.24 8.75 3k9tA1 VAL 394 HA 0.13 0.02 0.39 -0.75 4.13 3.92 3k9tA1 VAL 394 HB 0.02 0.02 -0.04 -0.04 2.12 2.08 3k9tA1 VAL 394 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 3k9tA1 VAL 394 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 3k9tA1 LEU 395 H 0.08 0.10 -0.29 -0.55 8.37 7.71 3k9tA1 LEU 395 HA 0.04 0.02 0.31 -0.75 4.35 3.97 3k9tA1 LEU 395 HB2 0.09 0.07 0.06 -0.04 1.64 1.82 3k9tA1 LEU 395 HB3 0.06 0.02 -0.05 -0.04 1.64 1.63 3k9tA1 LEU 395 HG -0.01 -0.06 -0.07 -0.04 1.64 1.46 3k9tA1 LEU 395 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3k9tA1 LEU 395 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 3k9tA1 ASN 396 H 0.12 0.31 -0.44 -0.55 8.53 7.98 3k9tA1 ASN 396 HA 0.05 0.02 0.07 -0.75 4.76 4.14 3k9tA1 ASN 396 HB2 -0.02 -0.01 0.09 -0.04 2.88 2.89 3k9tA1 ASN 396 HB3 0.07 0.10 0.21 -0.04 2.79 3.13 3k9tA1 ASN 396 HD21 -0.02 -0.09 0.03 -0.04 7.03 6.90 3k9tA1 ASN 396 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 3k9tA1 SER 398 HA 0.10 -0.17 0.37 -0.75 4.49 4.03 3k9tA1 SER 398 HB2 0.08 0.09 0.09 -0.04 3.95 4.17 3k9tA1 SER 398 HB3 0.12 -0.12 -0.23 -0.04 3.93 3.67 3k9tA1 ASP 399 H 0.07 0.02 0.28 -0.55 8.40 8.22 3k9tA1 ASP 399 HA 0.05 0.26 0.96 -0.75 4.63 5.15 3k9tA1 ASP 399 HB2 0.04 -0.03 0.24 -0.04 2.71 2.92 3k9tA1 ASP 399 HB3 0.05 0.15 0.18 -0.04 2.70 3.04 3k9tA1 GLY 400 H 0.06 0.24 -0.08 -0.55 8.43 8.11 3k9tA1 GLY 400 HA2 0.04 0.08 0.16 -0.51 4.01 3.78 3k9tA1 GLY 400 HA3 0.03 0.16 0.71 -0.51 4.01 4.41 3k9tA1 LYS 401 H 0.04 -0.00 -0.16 -0.55 8.42 7.74 3k9tA1 LYS 401 HA 0.01 0.22 0.83 -0.75 4.32 4.62 3k9tA1 LYS 401 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 3k9tA1 LYS 401 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 3k9tA1 LYS 401 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 3k9tA1 LYS 401 HG3 0.02 0.03 -0.25 -0.04 1.46 1.21 3k9tA1 LYS 401 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 3k9tA1 LYS 401 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 3k9tA1 LYS 401 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 3k9tA1 LYS 401 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 3k9tA1 ASN 402 H 0.05 -0.03 0.08 -0.55 8.53 8.09 3k9tA1 ASN 402 HA 0.03 0.14 0.97 -0.75 4.76 5.15 3k9tA1 ASN 402 HB2 0.07 0.04 0.13 -0.04 2.88 3.09 3k9tA1 ASN 402 HB3 0.06 0.07 -0.04 -0.04 2.79 2.84 3k9tA1 ASN 402 HD21 0.06 0.04 -0.04 -0.04 7.03 7.05 3k9tA1 ASN 402 HD22 0.07 -0.05 0.04 -0.04 7.74 7.76 3k9tA1 SER 403 H 0.03 0.08 0.20 -0.55 8.46 8.22 3k9tA1 SER 403 HA 0.04 0.31 0.63 -0.75 4.49 4.72 3k9tA1 SER 403 HB2 0.05 0.13 0.07 -0.04 3.95 4.15 3k9tA1 SER 403 HB3 0.02 0.10 0.08 -0.04 3.93 4.09 3k9tA1 LEU 404 H 0.10 0.58 0.19 -0.55 8.37 8.70 3k9tA1 LEU 404 HA 0.06 0.12 0.47 -0.75 4.35 4.25 3k9tA1 LEU 404 HB2 0.18 -0.01 0.14 -0.04 1.64 1.90 3k9tA1 LEU 404 HB3 -0.17 -0.01 0.01 -0.04 1.64 1.43 3k9tA1 LEU 404 HG 0.15 0.13 0.10 -0.04 1.64 1.97 3k9tA1 LEU 404 HD13 -0.00 0.06 0.05 -0.04 0.93 0.99 3k9tA1 LEU 404 HD23 0.13 0.00 -0.06 -0.04 0.89 0.92 3k9tA1 LEU 405 H 0.19 0.14 -0.18 -0.55 8.37 7.97 3k9tA1 LEU 405 HA 0.31 0.11 0.40 -0.75 4.35 4.42 3k9tA1 LEU 405 HB2 0.12 0.06 0.04 -0.04 1.64 1.82 3k9tA1 LEU 405 HB3 0.10 -0.03 0.00 -0.04 1.64 1.68 3k9tA1 LEU 405 HG 0.28 0.00 -0.16 -0.04 1.64 1.72 3k9tA1 LEU 405 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 3k9tA1 LEU 405 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 3k9tA1 ASP 406 H 0.09 0.06 -0.33 -0.55 8.40 7.67 3k9tA1 ASP 406 HA 0.07 0.06 0.38 -0.75 4.63 4.39 3k9tA1 ASP 406 HB2 0.05 0.23 0.14 -0.04 2.71 3.08 3k9tA1 ASP 406 HB3 0.03 0.04 0.00 -0.04 2.70 2.73 3k9tA1 ILE 407 H 0.04 0.34 -0.33 -0.55 8.25 7.75 3k9tA1 ILE 407 HA -0.11 0.04 0.33 -0.75 4.18 3.69 3k9tA1 ILE 407 HB 0.00 0.05 0.10 -0.04 1.89 2.00 3k9tA1 ILE 407 HG12 0.10 0.05 -0.09 -0.04 1.49 1.51 3k9tA1 ILE 407 HG13 0.06 -0.04 -0.09 -0.04 1.21 1.10 3k9tA1 ILE 407 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 3k9tA1 ILE 407 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 3k9tA1 ALA 408 H 0.00 0.56 -0.14 -0.55 8.40 8.28 3k9tA1 ALA 408 HA -0.16 0.04 0.26 -0.75 4.34 3.72 3k9tA1 ALA 408 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 3k9tA1 TYR 409 H 0.12 0.57 -0.24 -0.55 8.29 8.19 3k9tA1 TYR 409 HA -0.03 0.04 0.41 -0.75 4.56 4.23 3k9tA1 TYR 409 HB2 -0.04 0.07 0.15 -0.04 3.06 3.21 3k9tA1 TYR 409 HB3 -0.05 -0.03 -0.05 -0.04 2.98 2.81 3k9tA1 TYR 409 HD2 -0.01 0.07 -0.03 -0.04 7.15 7.13 3k9tA1 TYR 409 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 3k9tA1 LYS 410 H -0.05 0.62 -0.01 -0.55 8.42 8.43 3k9tA1 LYS 410 HA -0.09 -0.02 0.37 -0.75 4.32 3.83 3k9tA1 LYS 410 HB2 -0.08 -0.04 0.11 -0.04 1.87 1.82 3k9tA1 LYS 410 HB3 -0.34 0.05 0.11 -0.04 1.79 1.57 3k9tA1 LYS 410 HG2 -0.10 -0.00 -0.06 -0.04 1.46 1.26 3k9tA1 LYS 410 HG3 -0.19 0.01 -0.05 -0.04 1.46 1.19 3k9tA1 LYS 410 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 3k9tA1 LYS 410 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3k9tA1 LYS 410 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 3k9tA1 LYS 410 HE3 0.15 0.00 -0.02 -0.04 2.99 3.08 3k9tA1 SER 411 H -0.59 0.71 -0.17 -0.55 8.46 7.87 3k9tA1 SER 411 HA -0.98 0.00 0.47 -0.75 4.49 3.23 3k9tA1 SER 411 HB2 -0.89 -0.10 0.04 -0.04 3.95 2.95 3k9tA1 SER 411 HB3 -1.71 -0.03 0.05 -0.04 3.93 2.20 3k9tA1 GLY 412 H -0.17 0.39 -0.55 -0.55 8.43 7.55 3k9tA1 GLY 412 HA2 -0.02 0.04 0.23 -0.51 4.01 3.75 3k9tA1 GLY 412 HA3 -0.02 -0.00 0.38 -0.51 4.01 3.86 3k9tA1 GLU 414 HA -0.96 0.07 0.22 -0.75 4.29 2.87 3k9tA1 GLU 414 HB2 -0.43 0.11 0.18 -0.04 2.09 1.91 3k9tA1 GLU 414 HB3 -0.20 -0.17 0.05 -0.04 1.99 1.62 3k9tA1 GLU 414 HG2 -0.25 0.02 0.10 -0.04 2.34 2.17 3k9tA1 GLU 414 HG3 -0.11 0.17 0.06 -0.04 2.34 2.43 3k9tA1 PHE 415 H -0.05 0.25 0.07 -0.55 8.34 8.05 3k9tA1 PHE 415 HA -0.13 0.07 0.25 -0.75 4.62 4.06 3k9tA1 PHE 415 HB2 -0.10 0.08 0.04 -0.04 3.15 3.12 3k9tA1 PHE 415 HB3 -0.08 0.01 0.08 -0.04 3.06 3.03 3k9tA1 PHE 415 HD2 0.01 0.00 -0.18 -0.04 7.28 7.07 3k9tA1 PHE 415 HE2 -0.01 -0.06 -0.17 -0.04 7.38 7.10 3k9tA1 PHE 415 HZ -0.05 0.13 -0.41 -0.04 7.32 6.95 3k9tA1 ARG 416 H 0.01 0.17 -0.07 -0.55 8.46 8.02 3k9tA1 ARG 416 HA -0.31 0.05 0.41 -0.75 4.34 3.73 3k9tA1 ARG 416 HB2 -0.05 0.04 0.03 -0.04 1.90 1.88 3k9tA1 ARG 416 HB3 -0.22 0.01 0.01 -0.04 1.80 1.57 3k9tA1 ARG 416 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 3k9tA1 ARG 416 HG3 -0.06 0.04 0.02 -0.04 1.67 1.62 3k9tA1 ARG 416 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 3k9tA1 ARG 416 HD3 -0.24 -0.00 0.00 -0.04 3.22 2.93 3k9tA1 ARG 417 H -0.11 0.25 -0.41 -0.55 8.46 7.63 3k9tA1 ARG 417 HA 0.05 0.01 0.44 -0.75 4.34 4.09 3k9tA1 ARG 417 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.89 3k9tA1 ARG 417 HB3 -0.07 0.19 0.06 -0.04 1.80 1.94 3k9tA1 ARG 417 HG2 0.04 -0.06 -0.05 -0.04 1.67 1.57 3k9tA1 ARG 417 HG3 0.05 -0.05 0.05 -0.04 1.67 1.68 3k9tA1 ARG 417 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3k9tA1 ARG 417 HD3 -0.01 0.16 -0.04 -0.04 3.22 3.29 3k9tA1 ILE 418 H -0.20 0.44 -0.09 -0.55 8.25 7.86 3k9tA1 ILE 418 HA -0.07 0.04 0.55 -0.75 4.18 3.94 3k9tA1 ILE 418 HB -0.35 0.12 0.17 -0.04 1.89 1.79 3k9tA1 ILE 418 HG12 -0.15 0.23 0.04 -0.04 1.49 1.57 3k9tA1 ILE 418 HG13 -0.14 -0.05 -0.11 -0.04 1.21 0.87 3k9tA1 ILE 418 HG23 -0.12 0.00 -0.03 -0.04 0.93 0.75 3k9tA1 ILE 418 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 3k9tA1 LYS 419 H -0.47 0.49 -0.10 -0.55 8.42 7.79 3k9tA1 LYS 419 HA -0.26 0.02 0.33 -0.75 4.32 3.66 3k9tA1 LYS 419 HB2 -0.74 0.05 0.07 -0.04 1.87 1.21 3k9tA1 LYS 419 HB3 -0.56 0.05 0.16 -0.04 1.79 1.40 3k9tA1 LYS 419 HG2 -0.16 0.01 0.07 -0.04 1.46 1.35 3k9tA1 LYS 419 HG3 -0.12 0.00 0.00 -0.04 1.46 1.31 3k9tA1 LYS 419 HD2 -0.38 -0.00 -0.11 -0.04 1.69 1.16 3k9tA1 LYS 419 HD3 -0.08 -0.07 -0.34 -0.04 1.68 1.16 3k9tA1 LYS 419 HE2 -0.06 0.01 0.01 -0.04 2.99 2.92 3k9tA1 LYS 419 HE3 -0.10 0.01 -0.00 -0.04 2.99 2.86 3k9tA1 TYR 420 H -0.23 0.66 -0.03 -0.55 8.29 8.14 3k9tA1 TYR 420 HA -0.01 0.02 0.50 -0.75 4.56 4.30 3k9tA1 TYR 420 HB2 -0.03 0.10 0.13 -0.04 3.06 3.22 3k9tA1 TYR 420 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.95 3k9tA1 TYR 420 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 3k9tA1 TYR 420 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 3k9tA1 ALA 421 H 0.01 0.44 -0.32 -0.55 8.40 7.97 3k9tA1 ALA 421 HA -0.00 0.03 0.50 -0.75 4.34 4.11 3k9tA1 ALA 421 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 3k9tA1 ALA 422 H -0.08 0.62 -0.08 -0.55 8.40 8.32 3k9tA1 ALA 422 HA -0.19 -0.01 0.33 -0.75 4.34 3.72 3k9tA1 ALA 422 HB3 -0.24 0.03 0.06 -0.04 1.41 1.21 3k9tA1 ASP 423 H -0.01 0.51 -0.22 -0.55 8.40 8.13 3k9tA1 ASP 423 HA 0.03 0.01 0.44 -0.75 4.63 4.36 3k9tA1 ASP 423 HB2 0.12 0.13 0.22 -0.04 2.71 3.14 3k9tA1 ASP 423 HB3 0.09 -0.06 -0.01 -0.04 2.70 2.69 3k9tA1 ALA 424 H 0.02 0.56 -0.12 -0.55 8.40 8.31 3k9tA1 ALA 424 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 3k9tA1 ALA 424 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 3k9tA1 LEU 425 H -0.05 0.48 -0.27 -0.55 8.37 7.98 3k9tA1 LEU 425 HA -0.05 0.01 0.37 -0.75 4.35 3.92 3k9tA1 LEU 425 HB2 -0.11 0.10 0.00 -0.04 1.64 1.60 3k9tA1 LEU 425 HB3 -0.07 -0.08 -0.13 -0.04 1.64 1.33 3k9tA1 LEU 425 HG -0.08 0.15 -0.04 -0.04 1.64 1.63 3k9tA1 LEU 425 HD13 -0.07 0.00 -0.20 -0.04 0.93 0.62 3k9tA1 LEU 425 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.67 3k9tA1 TYR 426 H 0.03 0.57 -0.25 -0.55 8.29 8.09 3k9tA1 TYR 426 HA -0.06 -0.06 0.41 -0.75 4.56 4.10 3k9tA1 TYR 426 HB2 -0.17 0.08 0.10 -0.04 3.06 3.03 3k9tA1 TYR 426 HB3 -0.02 0.13 0.18 -0.04 2.98 3.22 3k9tA1 TYR 426 HD2 0.09 -0.01 -0.16 -0.04 7.15 7.04 3k9tA1 TYR 426 HE2 0.10 -0.11 -0.02 -0.04 6.85 6.78 3k9tA1 ARG 427 H 0.07 0.52 -0.14 -0.55 8.46 8.36 3k9tA1 ARG 427 HA -0.00 0.01 0.43 -0.75 4.34 4.03 3k9tA1 ARG 427 HB2 0.02 0.17 0.16 -0.04 1.90 2.20 3k9tA1 ARG 427 HB3 0.00 -0.05 -0.05 -0.04 1.80 1.66 3k9tA1 ARG 427 HG2 0.05 -0.05 0.05 -0.04 1.67 1.68 3k9tA1 ARG 427 HG3 0.09 0.06 0.03 -0.04 1.67 1.81 3k9tA1 ARG 427 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 3k9tA1 ARG 427 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 3k9tA1 VAL 428 H -0.04 0.39 -0.20 -0.55 8.24 7.85 3k9tA1 VAL 428 HA -0.05 0.12 0.70 -0.75 4.13 4.16 3k9tA1 VAL 428 HB -0.04 -0.08 0.14 -0.04 2.12 2.10 3k9tA1 VAL 428 HG13 -0.03 0.00 -0.03 -0.04 0.97 0.87 3k9tA1 VAL 428 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 3k9tA1 GLU 429 H -0.14 0.36 -0.74 -0.55 8.60 7.54 3k9tA1 GLU 429 HA -0.21 0.14 0.34 -0.75 4.29 3.82 3k9tA1 GLU 429 HB2 -0.07 0.12 -0.05 -0.04 2.09 2.05 3k9tA1 GLU 429 HB3 -0.09 -0.07 0.16 -0.04 1.99 1.94 3k9tA1 GLU 429 HG2 -0.16 0.07 0.01 -0.04 2.34 2.22 3k9tA1 GLU 429 HG3 -0.09 0.04 -0.30 -0.04 2.34 1.95 3k9tA1 LEU 430 H -0.07 0.50 -0.16 -0.55 8.37 8.09 3k9tA1 LEU 430 HA -0.03 0.12 0.68 -0.75 4.35 4.36 3k9tA1 LEU 430 HB2 -0.04 0.08 0.02 -0.04 1.64 1.65 3k9tA1 LEU 430 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.58 3k9tA1 LEU 430 HG -0.04 0.11 -0.15 -0.04 1.64 1.52 3k9tA1 LEU 430 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3k9tA1 LEU 430 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 3k9tA1 LEU 431 H -0.06 0.18 -0.23 -0.55 8.37 7.72 3k9tA1 LEU 431 HA 0.06 0.35 0.94 -0.75 4.35 4.95 3k9tA1 LEU 431 HB2 0.05 -0.06 -0.15 -0.04 1.64 1.44 3k9tA1 LEU 431 HB3 0.09 0.00 -0.17 -0.04 1.64 1.53 3k9tA1 LEU 431 HG -0.08 -0.10 -0.52 -0.04 1.64 0.90 3k9tA1 LEU 431 HD13 -0.46 0.02 -0.14 -0.04 0.93 0.30 3k9tA1 LEU 431 HD23 0.01 0.04 -0.22 -0.04 0.89 0.67 3k9tA1 LYS 432 H 0.17 0.58 0.28 -0.55 8.42 8.89 3k9tA1 LYS 432 HA 0.20 0.14 0.85 -0.75 4.32 4.75 3k9tA1 LYS 432 HB2 0.07 0.03 -0.04 -0.04 1.87 1.88 3k9tA1 LYS 432 HB3 0.09 -0.05 0.05 -0.04 1.79 1.84 3k9tA1 LYS 432 HG2 0.08 0.24 -0.08 -0.04 1.46 1.67 3k9tA1 LYS 432 HG3 0.07 -0.03 0.06 -0.04 1.46 1.52 3k9tA1 LYS 432 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 3k9tA1 LYS 432 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 3k9tA1 LYS 432 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3k9tA1 LYS 432 HE3 0.03 0.00 0.01 -0.04 2.99 3.00 3k9tA1 LEU 433 H 0.28 0.14 0.14 -0.55 8.37 8.38 3k9tA1 LEU 433 HA -0.15 0.16 0.76 -0.75 4.35 4.36 3k9tA1 LEU 433 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 3k9tA1 LEU 433 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 3k9tA1 LEU 433 HG -0.18 0.07 0.01 -0.04 1.64 1.50 3k9tA1 LEU 433 HD13 -0.62 0.04 0.04 -0.04 0.93 0.36 3k9tA1 LEU 433 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.70 3k9tA1 VAL 434 H -0.10 0.60 0.17 -0.55 8.24 8.36 3k9tA1 VAL 434 HA -0.01 0.19 0.55 -0.75 4.13 4.11 3k9tA1 VAL 434 HB 0.00 -0.00 -0.01 -0.04 2.12 2.07 3k9tA1 VAL 434 HG13 0.04 -0.00 -0.33 -0.04 0.97 0.63 3k9tA1 VAL 434 HG23 0.01 0.00 -0.26 -0.04 0.95 0.66