============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 12 0.840 41.414 39.627 -1.055 -99.200 -91.000 TYR 17 0.840 40.961 48.766 -1.036 -99.200 -91.000 HIS 24 0.900 31.064 44.144 5.591 -99.200 -91.000 TYR 34 0.840 51.376 25.658 -5.969 -99.200 -91.000 TRP 48 1.040 68.482 27.481 5.755 -99.200 -91.000 TRP6 48 1.020 70.578 27.937 4.756 -99.200 -91.000 HIS 51 0.900 65.264 40.509 2.661 -99.200 -91.000 TYR 52 0.840 66.938 38.429 6.316 -99.200 -91.000 TRP 58 1.040 63.500 28.425 16.850 -99.200 -91.000 TRP6 58 1.020 63.753 28.097 14.516 -99.200 -91.000 HIS 70 0.900 62.992 42.457 4.677 -99.200 -91.000 TRP 71 1.040 65.307 36.761 9.662 -99.200 -91.000 TRP6 71 1.020 65.515 34.659 8.593 -99.200 -91.000 PHE 73 1.000 53.858 39.349 7.514 -99.200 -91.000 PHE 84 1.000 47.449 23.982 18.655 -99.200 -91.000 TYR 110 0.840 54.920 37.334 -10.924 -99.200 -91.000 PHE 129 1.000 57.580 19.142 15.634 -99.200 -91.000 TYR 130 0.840 47.428 18.326 17.625 -99.200 -91.000 PHE 138 1.000 41.340 31.592 8.764 -99.200 -91.000 HIS 145 0.900 49.158 38.199 7.048 -99.200 -91.000 TYR 161 0.840 39.847 26.478 4.447 -99.200 -91.000 TRP 164 1.040 38.302 29.117 -8.428 -99.200 -91.000 TRP6 164 1.020 38.038 31.249 -9.419 -99.200 -91.000 TYR 167 0.840 38.160 35.283 5.178 -99.200 -91.000 PHE 170 1.000 39.410 37.184 12.032 -99.200 -91.000 TRP 174 1.040 34.486 37.419 20.033 -99.200 -91.000 TRP6 174 1.020 35.843 35.517 19.687 -99.200 -91.000 HIS 177 0.900 37.687 44.770 21.844 -99.200 -91.000 TYR 181 0.840 39.386 39.000 27.690 -99.200 -91.000 TRP 186 1.040 38.376 30.867 25.467 -99.200 -91.000 TRP6 186 1.020 37.796 32.561 23.926 -99.200 -91.000 PHE 187 1.000 41.976 34.396 20.796 -99.200 -91.000 TRP 191 1.040 38.403 32.412 16.292 -99.200 -91.000 TRP6 191 1.020 40.256 33.209 15.056 -99.200 -91.000 PHE 205 1.000 40.793 34.487 -12.406 -99.200 -91.000 TRP 209 1.040 53.294 41.888 -11.732 -99.200 -91.000 TRP6 209 1.020 55.567 42.069 -12.390 -99.200 -91.000 HIS 224 0.900 41.160 52.958 9.773 -99.200 -91.000 PHE 226 1.000 36.249 57.857 1.363 -99.200 -91.000 TYR 234 0.840 34.724 52.237 4.489 -99.200 -91.000 HIS 236 0.900 26.583 54.333 -2.516 -99.200 -91.000 PHE 237 1.000 33.994 49.734 -1.096 -99.200 -91.000 PHE 251 1.000 32.577 32.000 -8.077 -99.200 -91.000 HIS 252 0.900 26.208 29.292 -3.551 -99.200 -91.000 TYR 260 0.840 30.991 36.797 -18.560 -99.200 -91.000 PHE 313 1.000 35.917 35.302 -13.608 -99.200 -91.000 TRP 327 1.040 44.857 42.126 -20.417 -99.200 -91.000 TRP6 327 1.020 44.562 40.365 -18.865 -99.200 -91.000 HIS 334 0.900 48.383 34.880 -19.804 -99.200 -91.000 PHE 337 1.000 43.736 30.675 -12.167 -99.200 -91.000 HIS 338 0.900 47.634 24.960 -13.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k17A1 ASN 7 HA -0.02 -0.14 0.24 -0.75 4.76 4.09 3k17A1 ASN 7 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.87 3k17A1 ASN 7 HB3 -0.02 0.10 -0.03 -0.04 2.79 2.80 3k17A1 ASN 7 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 3k17A1 ASN 7 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 3k17A1 LYS 8 H -0.02 0.01 0.09 -0.55 8.42 7.95 3k17A1 LYS 8 HA -0.02 0.25 0.97 -0.75 4.32 4.77 3k17A1 LYS 8 HB2 -0.02 -0.10 -0.01 -0.04 1.87 1.70 3k17A1 LYS 8 HB3 -0.01 0.09 -0.02 -0.04 1.79 1.81 3k17A1 LYS 8 HG2 -0.02 0.06 -0.10 -0.04 1.46 1.36 3k17A1 LYS 8 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.25 3k17A1 LYS 8 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 3k17A1 LYS 8 HD3 -0.03 0.06 -0.13 -0.04 1.68 1.53 3k17A1 LYS 8 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.80 3k17A1 LYS 8 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.87 3k17A1 LEU 9 H -0.01 0.82 0.40 -0.55 8.37 9.03 3k17A1 LEU 9 HA -0.02 0.14 0.92 -0.75 4.35 4.63 3k17A1 LEU 9 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 3k17A1 LEU 9 HB3 -0.01 0.01 0.21 -0.04 1.64 1.81 3k17A1 LEU 9 HG 0.00 -0.04 -0.29 -0.04 1.64 1.27 3k17A1 LEU 9 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.71 3k17A1 LEU 9 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 3k17A1 GLN 10 H -0.02 0.68 0.34 -0.55 8.47 8.93 3k17A1 GLN 10 HA -0.00 0.26 1.15 -0.75 4.36 5.01 3k17A1 GLN 10 HB2 -0.02 -0.03 -0.04 -0.04 2.15 2.02 3k17A1 GLN 10 HB3 -0.03 -0.06 0.18 -0.04 2.02 2.07 3k17A1 GLN 10 HG2 -0.03 0.06 -0.29 -0.04 2.40 2.10 3k17A1 GLN 10 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 3k17A1 GLN 10 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.78 3k17A1 GLN 10 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 3k17A1 VAL 11 H 0.01 0.70 0.34 -0.55 8.24 8.75 3k17A1 VAL 11 HA -0.00 0.22 1.12 -0.75 4.13 4.71 3k17A1 VAL 11 HB 0.04 -0.00 0.20 -0.04 2.12 2.31 3k17A1 VAL 11 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3k17A1 VAL 11 HG23 0.02 0.00 -0.22 -0.04 0.95 0.72 3k17A1 LYS 12 H -0.02 0.65 0.31 -0.55 8.42 8.81 3k17A1 LYS 12 HA 0.04 0.28 1.19 -0.75 4.32 5.07 3k17A1 LYS 12 HB2 -0.20 -0.04 0.25 -0.04 1.87 1.84 3k17A1 LYS 12 HB3 -0.29 -0.04 -0.01 -0.04 1.79 1.40 3k17A1 LYS 12 HG2 -0.08 -0.02 -0.13 -0.04 1.46 1.19 3k17A1 LYS 12 HG3 -0.09 0.04 -0.21 -0.04 1.46 1.17 3k17A1 LYS 12 HD2 -0.14 -0.01 -0.08 -0.04 1.69 1.41 3k17A1 LYS 12 HD3 -0.34 0.01 -0.03 -0.04 1.68 1.27 3k17A1 LYS 12 HE2 -0.21 -0.02 -0.08 -0.04 2.99 2.65 3k17A1 LYS 12 HE3 -0.28 -0.02 -0.11 -0.04 2.99 2.54 3k17A1 ILE 13 H 0.13 0.60 0.32 -0.55 8.25 8.75 3k17A1 ILE 13 HA 0.12 0.25 0.91 -0.75 4.18 4.71 3k17A1 ILE 13 HB 0.05 -0.14 0.15 -0.04 1.89 1.91 3k17A1 ILE 13 HG12 0.06 -0.05 -0.18 -0.04 1.49 1.27 3k17A1 ILE 13 HG13 0.04 -0.04 -0.20 -0.04 1.21 0.98 3k17A1 ILE 13 HG23 0.01 0.10 -0.00 -0.04 0.93 1.00 3k17A1 ILE 13 HD13 0.04 0.07 -0.24 -0.04 0.88 0.71 3k17A1 PRO 14 HA -0.70 0.13 0.60 -0.51 4.44 3.97 3k17A1 PRO 14 HB2 -0.27 0.00 0.11 -0.04 2.28 2.09 3k17A1 PRO 14 HB3 -0.26 -0.07 -0.01 -0.04 2.02 1.64 3k17A1 PRO 14 HG2 -0.06 0.07 0.03 -0.04 2.03 2.03 3k17A1 PRO 14 HG3 0.01 -0.03 -0.18 -0.04 2.03 1.79 3k17A1 PRO 14 HD2 0.05 0.31 0.25 -0.04 3.68 4.26 3k17A1 PRO 14 HD3 0.20 0.16 -0.04 -0.04 3.65 3.93 3k17A1 GLY 15 H -0.34 0.40 0.37 -0.55 8.43 8.32 3k17A1 GLY 15 HA2 -0.12 0.07 0.61 -0.51 4.01 4.07 3k17A1 GLY 15 HA3 -0.14 -0.09 0.41 -0.51 4.01 3.68 3k17A1 LYS 16 H -0.10 0.62 0.29 -0.55 8.42 8.68 3k17A1 LYS 16 HA -0.16 0.33 0.99 -0.75 4.32 4.73 3k17A1 LYS 16 HB2 -0.24 -0.02 -0.11 -0.04 1.87 1.46 3k17A1 LYS 16 HB3 -0.16 0.13 -0.27 -0.04 1.79 1.45 3k17A1 LYS 16 HG2 -0.16 -0.05 -0.08 -0.04 1.46 1.13 3k17A1 LYS 16 HG3 -0.11 0.02 -0.22 -0.04 1.46 1.12 3k17A1 LYS 16 HD2 -0.20 0.09 -0.73 -0.04 1.69 0.81 3k17A1 LYS 16 HD3 -0.35 -0.06 -0.25 -0.04 1.68 0.98 3k17A1 LYS 16 HE2 0.14 -0.07 -0.13 -0.04 2.99 2.89 3k17A1 LYS 16 HE3 -0.02 -0.13 -0.14 -0.04 2.99 2.67 3k17A1 LEU 17 H -0.20 0.56 0.16 -0.55 8.37 8.35 3k17A1 LEU 17 HA -0.02 0.05 0.73 -0.75 4.35 4.35 3k17A1 LEU 17 HB2 -0.07 0.07 -0.04 -0.04 1.64 1.56 3k17A1 LEU 17 HB3 0.03 0.09 -0.12 -0.04 1.64 1.60 3k17A1 LEU 17 HG -0.03 -0.01 -0.41 -0.04 1.64 1.15 3k17A1 LEU 17 HD13 0.02 0.00 -0.17 -0.04 0.93 0.75 3k17A1 LEU 17 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3k17A1 TYR 18 H 0.15 0.06 0.02 -0.55 8.29 7.97 3k17A1 TYR 18 HA -0.02 0.16 0.62 -0.75 4.56 4.56 3k17A1 TYR 18 HB2 0.00 -0.11 0.10 -0.04 3.06 3.01 3k17A1 TYR 18 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 3k17A1 TYR 18 HD2 -0.01 0.08 -0.05 -0.04 7.15 7.12 3k17A1 TYR 18 HE2 -0.03 0.02 -0.12 -0.04 6.85 6.68 3k17A1 VAL 19 H 0.15 0.65 0.40 -0.55 8.24 8.89 3k17A1 VAL 19 HA 0.23 0.20 0.83 -0.75 4.13 4.64 3k17A1 VAL 19 HB 0.23 -0.01 -0.09 -0.04 2.12 2.21 3k17A1 VAL 19 HG13 0.57 -0.00 -0.15 -0.04 0.97 1.35 3k17A1 VAL 19 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 3k17A1 ALA 20 H 0.20 0.29 0.33 -0.55 8.40 8.68 3k17A1 ALA 20 HA 0.17 0.09 0.56 -0.75 4.34 4.41 3k17A1 ALA 20 HB3 0.16 0.06 -0.04 -0.04 1.41 1.54 3k17A1 GLY 21 H 0.12 0.20 0.19 -0.55 8.43 8.39 3k17A1 GLY 21 HA2 0.06 0.11 0.38 -0.51 4.01 4.05 3k17A1 GLY 21 HA3 0.09 0.27 0.75 -0.51 4.01 4.62 3k17A1 GLU 22 H 0.09 0.06 -0.15 -0.55 8.60 8.06 3k17A1 GLU 22 HA -0.27 -0.00 0.32 -0.75 4.29 3.57 3k17A1 GLU 22 HB2 0.08 0.09 -0.01 -0.04 2.09 2.22 3k17A1 GLU 22 HB3 -0.32 0.02 -0.05 -0.04 1.99 1.59 3k17A1 GLU 22 HG2 -0.25 -0.13 0.07 -0.04 2.34 1.98 3k17A1 GLU 22 HG3 -0.24 -0.01 -0.08 -0.04 2.34 1.97 3k17A1 TYR 23 H -0.27 0.08 0.05 -0.55 8.29 7.60 3k17A1 TYR 23 HA 0.06 -0.01 0.36 -0.75 4.56 4.22 3k17A1 TYR 23 HB2 0.26 0.37 0.27 -0.04 3.06 3.91 3k17A1 TYR 23 HB3 0.22 0.03 0.02 -0.04 2.98 3.21 3k17A1 TYR 23 HD2 0.04 0.02 -0.16 -0.04 7.15 7.01 3k17A1 TYR 23 HE2 -0.02 0.06 -0.10 -0.04 6.85 6.75 3k17A1 ALA 24 H 0.32 0.54 -0.43 -0.55 8.40 8.28 3k17A1 ALA 24 HA 0.05 0.05 0.38 -0.75 4.34 4.07 3k17A1 ALA 24 HB3 -0.21 0.05 0.02 -0.04 1.41 1.23 3k17A1 VAL 25 H 0.06 0.27 -0.29 -0.55 8.24 7.73 3k17A1 VAL 25 HA 0.10 0.16 0.10 -0.75 4.13 3.74 3k17A1 VAL 25 HB 0.12 0.23 -0.13 -0.04 2.12 2.29 3k17A1 VAL 25 HG13 -0.02 -0.10 -0.20 -0.04 0.97 0.61 3k17A1 VAL 25 HG23 0.26 0.01 -0.13 -0.04 0.95 1.05 3k17A1 VAL 26 H 0.05 0.28 -0.65 -0.55 8.24 7.37 3k17A1 VAL 26 HA 0.03 -0.07 0.27 -0.75 4.13 3.60 3k17A1 VAL 26 HB 0.05 -0.05 -0.00 -0.04 2.12 2.07 3k17A1 VAL 26 HG13 0.02 -0.07 -0.00 -0.04 0.97 0.88 3k17A1 VAL 26 HG23 0.14 0.12 -0.09 -0.04 0.95 1.07 3k17A1 GLU 27 H -0.07 0.50 -0.26 -0.55 8.60 8.23 3k17A1 GLU 27 HA -0.01 -0.06 0.51 -0.75 4.29 3.97 3k17A1 GLU 27 HB2 -0.97 0.13 0.11 -0.04 2.09 1.32 3k17A1 GLU 27 HB3 -0.28 0.00 0.04 -0.04 1.99 1.71 3k17A1 GLU 27 HG2 -0.07 0.01 0.10 -0.04 2.34 2.33 3k17A1 GLU 27 HG3 -0.26 -0.04 0.05 -0.04 2.34 2.05 3k17A1 SER 28 H 0.03 -0.02 0.19 -0.55 8.46 8.12 3k17A1 SER 28 HA -0.01 0.23 0.31 -0.75 4.49 4.26 3k17A1 SER 28 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 3k17A1 SER 28 HB3 0.05 0.08 0.00 -0.04 3.93 4.02 3k17A1 GLY 29 H -0.01 0.79 0.11 -0.55 8.43 8.78 3k17A1 GLY 29 HA2 -0.04 0.10 0.25 -0.51 4.01 3.80 3k17A1 GLY 29 HA3 -0.00 -0.05 0.30 -0.51 4.01 3.74 3k17A1 HIS 30 H 0.18 0.42 -0.54 -0.55 8.41 7.92 3k17A1 HIS 30 HA -0.05 0.09 0.68 -0.75 4.63 4.59 3k17A1 HIS 30 HB2 -0.01 0.28 0.01 -0.04 3.26 3.50 3k17A1 HIS 30 HB3 -0.03 -0.12 -0.17 -0.04 3.20 2.83 3k17A1 HIS 30 HD2 -0.11 -0.06 -0.04 -0.04 6.97 6.71 3k17A1 HIS 30 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.57 3k17A1 THR 31 H -0.01 0.14 0.14 -0.55 8.28 8.00 3k17A1 THR 31 HA -0.02 0.44 1.32 -0.75 4.39 5.38 3k17A1 THR 31 HB -0.05 -0.03 -0.01 -0.04 4.32 4.19 3k17A1 THR 31 HG23 -0.06 -0.00 -0.29 -0.04 1.22 0.83 3k17A1 ALA 32 H 0.08 0.70 0.40 -0.55 8.40 9.03 3k17A1 ALA 32 HA 0.10 0.17 0.89 -0.75 4.34 4.75 3k17A1 ALA 32 HB3 0.29 -0.02 -0.02 -0.04 1.41 1.63 3k17A1 ILE 33 H 0.11 0.38 0.33 -0.55 8.25 8.52 3k17A1 ILE 33 HA -0.06 0.40 1.08 -0.75 4.18 4.85 3k17A1 ILE 33 HB 0.11 -0.18 0.10 -0.04 1.89 1.89 3k17A1 ILE 33 HG12 -0.00 -0.06 -0.18 -0.04 1.49 1.21 3k17A1 ILE 33 HG13 -0.03 -0.00 -0.15 -0.04 1.21 0.98 3k17A1 ILE 33 HG23 -0.04 0.03 -0.12 -0.04 0.93 0.76 3k17A1 ILE 33 HD13 -0.27 0.03 -0.14 -0.04 0.88 0.46 3k17A1 LEU 34 H -0.09 0.72 0.38 -0.55 8.37 8.84 3k17A1 LEU 34 HA -0.18 0.10 0.89 -0.75 4.35 4.41 3k17A1 LEU 34 HB2 -0.25 0.07 -0.10 -0.04 1.64 1.31 3k17A1 LEU 34 HB3 -0.35 0.02 -0.09 -0.04 1.64 1.18 3k17A1 LEU 34 HG -0.48 0.00 -0.28 -0.04 1.64 0.84 3k17A1 LEU 34 HD13 -0.21 0.02 -0.29 -0.04 0.93 0.40 3k17A1 LEU 34 HD23 -1.09 -0.03 -0.37 -0.04 0.89 -0.64 3k17A1 THR 35 H -0.39 0.50 0.27 -0.55 8.28 8.11 3k17A1 THR 35 HA -0.66 0.37 1.04 -0.75 4.39 4.39 3k17A1 THR 35 HB -2.68 -0.05 -0.08 -0.04 4.32 1.47 3k17A1 THR 35 HG23 -0.80 -0.01 -0.13 -0.04 1.22 0.24 3k17A1 ALA 36 H -0.31 0.61 0.16 -0.55 8.40 8.32 3k17A1 ALA 36 HA -0.18 0.19 0.72 -0.75 4.34 4.32 3k17A1 ALA 36 HB3 -0.12 0.06 0.03 -0.04 1.41 1.35 3k17A1 VAL 37 H -0.19 0.57 0.17 -0.55 8.24 8.24 3k17A1 VAL 37 HA -0.11 0.23 0.98 -0.75 4.13 4.48 3k17A1 VAL 37 HB 0.01 0.00 -0.01 -0.04 2.12 2.08 3k17A1 VAL 37 HG13 0.09 0.02 -0.37 -0.04 0.97 0.68 3k17A1 VAL 37 HG23 -0.17 -0.05 -0.15 -0.04 0.95 0.54 3k17A1 ASN 38 H -0.41 0.18 0.12 -0.55 8.53 7.88 3k17A1 ASN 38 HA -0.33 0.10 0.45 -0.75 4.76 4.22 3k17A1 ASN 38 HB2 -0.53 -0.02 0.16 -0.04 2.88 2.44 3k17A1 ASN 38 HB3 -1.01 0.22 0.04 -0.04 2.79 2.00 3k17A1 ASN 38 HD21 -0.17 0.30 -0.04 -0.04 7.03 7.07 3k17A1 ASN 38 HD22 -0.32 -0.04 0.00 -0.04 7.74 7.34 3k17A1 ARG 39 H -0.53 0.44 -0.52 -0.55 8.46 7.29 3k17A1 ARG 39 HA -0.06 0.13 0.71 -0.75 4.34 4.37 3k17A1 ARG 39 HB2 -0.16 -0.12 -0.05 -0.04 1.90 1.53 3k17A1 ARG 39 HB3 -0.07 0.07 -0.12 -0.04 1.80 1.65 3k17A1 ARG 39 HG2 -0.07 0.08 -0.03 -0.04 1.67 1.62 3k17A1 ARG 39 HG3 -0.15 -0.03 -0.65 -0.04 1.67 0.79 3k17A1 ARG 39 HD2 -0.16 -0.10 -0.13 -0.04 3.22 2.78 3k17A1 ARG 39 HD3 -0.14 0.03 -0.07 -0.04 3.22 3.00 3k17A1 TYR 40 H 0.14 0.17 0.07 -0.55 8.29 8.11 3k17A1 TYR 40 HA -0.03 0.35 1.22 -0.75 4.56 5.34 3k17A1 TYR 40 HB2 -0.02 -0.05 -0.15 -0.04 3.06 2.80 3k17A1 TYR 40 HB3 -0.02 0.16 -0.12 -0.04 2.98 2.96 3k17A1 TYR 40 HD2 -0.03 -0.04 -0.58 -0.04 7.15 6.45 3k17A1 TYR 40 HE2 -0.05 0.13 -0.19 -0.04 6.85 6.70 3k17A1 ILE 41 H 0.11 0.77 0.37 -0.55 8.25 8.94 3k17A1 ILE 41 HA 0.04 0.09 0.96 -0.75 4.18 4.52 3k17A1 ILE 41 HB 0.04 0.09 0.11 -0.04 1.89 2.09 3k17A1 ILE 41 HG12 0.01 0.02 0.08 -0.04 1.49 1.56 3k17A1 ILE 41 HG13 -0.00 -0.12 -0.08 -0.04 1.21 0.96 3k17A1 ILE 41 HG23 0.05 0.02 -0.18 -0.04 0.93 0.78 3k17A1 ILE 41 HD13 -0.00 -0.05 -0.08 -0.04 0.88 0.71 3k17A1 THR 42 H 0.05 0.56 0.27 -0.55 8.28 8.61 3k17A1 THR 42 HA 0.04 0.39 1.20 -0.75 4.39 5.26 3k17A1 THR 42 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 3k17A1 THR 42 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 3k17A1 LEU 43 H 0.04 0.76 0.37 -0.55 8.37 8.99 3k17A1 LEU 43 HA 0.07 0.36 1.08 -0.75 4.35 5.10 3k17A1 LEU 43 HB2 0.07 -0.13 -0.06 -0.04 1.64 1.48 3k17A1 LEU 43 HB3 0.06 0.00 0.13 -0.04 1.64 1.79 3k17A1 LEU 43 HG 0.12 0.05 -0.17 -0.04 1.64 1.60 3k17A1 LEU 43 HD13 0.11 0.01 -0.30 -0.04 0.93 0.71 3k17A1 LEU 43 HD23 0.10 0.02 -0.47 -0.04 0.89 0.50 3k17A1 THR 44 H 0.04 0.72 0.35 -0.55 8.28 8.84 3k17A1 THR 44 HA 0.01 0.27 1.11 -0.75 4.39 5.02 3k17A1 THR 44 HB -0.01 0.02 0.19 -0.04 4.32 4.47 3k17A1 THR 44 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 3k17A1 LEU 45 H 0.02 0.73 0.43 -0.55 8.37 9.00 3k17A1 LEU 45 HA 0.07 0.48 1.18 -0.75 4.35 5.32 3k17A1 LEU 45 HB2 0.08 -0.02 -0.14 -0.04 1.64 1.52 3k17A1 LEU 45 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 3k17A1 LEU 45 HG 0.08 -0.01 -0.00 -0.04 1.64 1.67 3k17A1 LEU 45 HD13 0.09 0.02 -0.17 -0.04 0.93 0.82 3k17A1 LEU 45 HD23 -0.03 -0.01 -0.38 -0.04 0.89 0.43 3k17A1 GLU 46 H 0.05 0.53 0.33 -0.55 8.60 8.96 3k17A1 GLU 46 HA -0.01 0.14 0.76 -0.75 4.29 4.44 3k17A1 GLU 46 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 3k17A1 GLU 46 HB3 -0.00 -0.01 -0.21 -0.04 1.99 1.73 3k17A1 GLU 46 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 3k17A1 GLU 46 HG3 0.02 0.19 -0.25 -0.04 2.34 2.26 3k17A1 ASP 47 H -0.01 0.16 0.20 -0.55 8.40 8.21 3k17A1 ASP 47 HA 0.02 0.22 0.67 -0.75 4.63 4.78 3k17A1 ASP 47 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.71 3k17A1 ASP 47 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 3k17A1 SER 48 H 0.01 0.62 0.14 -0.55 8.46 8.68 3k17A1 SER 48 HA 0.01 0.10 0.55 -0.75 4.49 4.39 3k17A1 SER 48 HB2 0.01 -0.17 0.05 -0.04 3.95 3.80 3k17A1 SER 48 HB3 0.03 0.09 -0.24 -0.04 3.93 3.77 3k17A1 GLU 49 H -0.01 0.12 0.11 -0.55 8.60 8.27 3k17A1 GLU 49 HA -0.02 0.14 0.56 -0.75 4.29 4.21 3k17A1 GLU 49 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.09 3k17A1 GLU 49 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 3k17A1 GLU 49 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 3k17A1 GLU 49 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 3k17A1 ARG 50 H -0.05 0.15 -0.04 -0.55 8.46 7.97 3k17A1 ARG 50 HA -0.14 0.14 0.71 -0.75 4.34 4.30 3k17A1 ARG 50 HB2 -0.07 -0.04 -0.05 -0.04 1.90 1.70 3k17A1 ARG 50 HB3 -0.14 0.05 0.02 -0.04 1.80 1.69 3k17A1 ARG 50 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 3k17A1 ARG 50 HG3 -0.06 -0.02 -0.46 -0.04 1.67 1.09 3k17A1 ARG 50 HD2 -0.07 0.00 -0.05 -0.04 3.22 3.06 3k17A1 ARG 50 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07 3k17A1 ASN 51 H -0.41 0.13 0.13 -0.55 8.53 7.84 3k17A1 ASN 51 HA -0.44 0.20 0.53 -0.75 4.76 4.29 3k17A1 ASN 51 HB2 -1.36 -0.01 0.20 -0.04 2.88 1.67 3k17A1 ASN 51 HB3 -3.03 0.03 -0.01 -0.04 2.79 -0.26 3k17A1 ASN 51 HD21 -0.54 -0.13 -0.14 -0.04 7.03 6.19 3k17A1 ASN 51 HD22 -1.56 0.30 -0.28 -0.04 7.74 6.17 3k17A1 GLU 52 H -0.14 0.62 0.41 -0.55 8.60 8.94 3k17A1 GLU 52 HA 0.05 0.22 0.85 -0.75 4.29 4.65 3k17A1 GLU 52 HB2 0.09 0.07 -0.22 -0.04 2.09 1.99 3k17A1 GLU 52 HB3 0.35 -0.07 0.07 -0.04 1.99 2.30 3k17A1 GLU 52 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.27 3k17A1 GLU 52 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 3k17A1 LEU 53 H 0.18 0.46 0.32 -0.55 8.37 8.78 3k17A1 LEU 53 HA 0.45 0.26 1.01 -0.75 4.35 5.32 3k17A1 LEU 53 HB2 0.36 0.07 -0.06 -0.04 1.64 1.97 3k17A1 LEU 53 HB3 0.09 -0.07 0.09 -0.04 1.64 1.70 3k17A1 LEU 53 HG 0.62 -0.07 -0.40 -0.04 1.64 1.74 3k17A1 LEU 53 HD13 0.32 0.01 0.00 -0.04 0.93 1.22 3k17A1 LEU 53 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 3k17A1 TRP 54 H 0.61 0.35 0.23 -0.55 7.97 8.62 3k17A1 TRP 54 HA 0.42 0.15 0.86 -0.75 4.62 5.29 3k17A1 TRP 54 HB2 0.15 -0.03 0.14 -0.04 3.23 3.45 3k17A1 TRP 54 HB3 0.16 0.12 -0.04 -0.04 3.23 3.43 3k17A1 TRP 54 HD1 0.15 0.00 -0.24 -0.04 7.22 7.09 3k17A1 TRP 54 HE1 0.08 -0.00 -0.10 -0.04 10.20 10.14 3k17A1 TRP 54 HE3 0.12 0.09 -0.09 -0.04 7.59 7.67 3k17A1 TRP 54 HZ2 0.05 -0.03 -0.02 -0.04 7.44 7.40 3k17A1 TRP 54 HZ3 0.08 0.12 0.08 -0.04 7.13 7.37 3k17A1 TRP 54 HH2 0.06 -0.04 0.02 -0.04 7.19 7.18 3k17A1 ILE 55 H 0.34 0.26 0.14 -0.55 8.25 8.44 3k17A1 ILE 55 HA 0.19 0.28 0.94 -0.75 4.18 4.84 3k17A1 ILE 55 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 3k17A1 ILE 55 HG12 -0.77 0.04 -0.04 -0.04 1.49 0.68 3k17A1 ILE 55 HG13 -0.26 -0.21 -0.15 -0.04 1.21 0.55 3k17A1 ILE 55 HG23 0.32 0.00 -0.19 -0.04 0.93 1.02 3k17A1 ILE 55 HD13 -0.38 -0.03 -0.11 -0.04 0.88 0.31 3k17A1 PRO 56 HA 0.03 0.16 0.41 -0.51 4.44 4.54 3k17A1 PRO 56 HB2 -0.03 -0.07 0.02 -0.04 2.28 2.15 3k17A1 PRO 56 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 3k17A1 PRO 56 HG2 0.01 -0.07 -0.08 -0.04 2.03 1.85 3k17A1 PRO 56 HG3 0.03 0.18 0.04 -0.04 2.03 2.24 3k17A1 PRO 56 HD2 0.02 -0.02 0.14 -0.04 3.68 3.78 3k17A1 PRO 56 HD3 0.08 0.24 0.18 -0.04 3.65 4.11 3k17A1 HIS 57 H -0.08 0.02 -0.21 -0.55 8.41 7.60 3k17A1 HIS 57 HA -0.31 0.09 0.35 -0.75 4.63 4.00 3k17A1 HIS 57 HB2 -0.37 -0.04 0.07 -0.04 3.26 2.89 3k17A1 HIS 57 HB3 -0.77 -0.02 -0.02 -0.04 3.20 2.35 3k17A1 HIS 57 HD2 -0.51 -0.01 0.02 -0.04 6.97 6.43 3k17A1 HIS 57 HE1 -0.58 -0.01 0.00 -0.04 7.75 7.11 3k17A1 TYR 58 H -0.12 0.20 -0.25 -0.55 8.29 7.56 3k17A1 TYR 58 HA -0.06 0.14 1.00 -0.75 4.56 4.88 3k17A1 TYR 58 HB2 -0.19 0.04 0.06 -0.04 3.06 2.94 3k17A1 TYR 58 HB3 0.11 -0.00 0.09 -0.04 2.98 3.14 3k17A1 TYR 58 HD2 -0.87 0.03 -0.04 -0.04 7.15 6.23 3k17A1 TYR 58 HE2 -0.61 -0.04 -0.16 -0.04 6.85 6.00 3k17A1 GLU 59 H 0.16 0.06 0.19 -0.55 8.60 8.46 3k17A1 GLU 59 HA 0.16 0.17 0.55 -0.75 4.29 4.42 3k17A1 GLU 59 HB2 0.07 0.00 0.12 -0.04 2.09 2.24 3k17A1 GLU 59 HB3 0.10 -0.06 0.10 -0.04 1.99 2.10 3k17A1 GLU 59 HG2 0.16 0.04 0.02 -0.04 2.34 2.51 3k17A1 GLU 59 HG3 0.10 0.01 0.06 -0.04 2.34 2.47 3k17A1 ASN 60 H 0.16 -0.03 0.01 -0.55 8.53 8.12 3k17A1 ASN 60 HA -0.25 0.28 1.01 -0.75 4.76 5.05 3k17A1 ASN 60 HB2 0.00 -0.09 0.07 -0.04 2.88 2.82 3k17A1 ASN 60 HB3 -0.14 0.12 0.08 -0.04 2.79 2.81 3k17A1 ASN 60 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.95 3k17A1 ASN 60 HD22 -0.04 0.09 0.04 -0.04 7.74 7.79 3k17A1 PRO 61 HA -0.18 0.23 0.72 -0.51 4.44 4.70 3k17A1 PRO 61 HB2 -0.62 0.00 0.05 -0.04 2.28 1.68 3k17A1 PRO 61 HB3 -2.73 -0.01 -0.07 -0.04 2.02 -0.83 3k17A1 PRO 61 HG2 -0.49 -0.01 -0.08 -0.04 2.03 1.42 3k17A1 PRO 61 HG3 -0.89 0.04 0.00 -0.04 2.03 1.13 3k17A1 PRO 61 HD2 -0.57 0.03 0.21 -0.04 3.68 3.31 3k17A1 PRO 61 HD3 -2.25 0.19 0.18 -0.04 3.65 1.73 3k17A1 VAL 62 H -0.34 0.39 0.39 -0.55 8.24 8.13 3k17A1 VAL 62 HA -0.29 0.15 0.86 -0.75 4.13 4.09 3k17A1 VAL 62 HB -0.49 0.06 0.08 -0.04 2.12 1.73 3k17A1 VAL 62 HG13 -0.97 -0.01 -0.04 -0.04 0.97 -0.09 3k17A1 VAL 62 HG23 -1.15 0.01 -0.01 -0.04 0.95 -0.25 3k17A1 SER 63 H -0.07 0.17 0.18 -0.55 8.46 8.19 3k17A1 SER 63 HA 0.13 0.25 0.76 -0.75 4.49 4.88 3k17A1 SER 63 HB2 -0.08 0.01 -0.09 -0.04 3.95 3.75 3k17A1 SER 63 HB3 -0.05 -0.08 -0.03 -0.04 3.93 3.73 3k17A1 TRP 64 H -0.29 0.33 0.13 -0.55 7.97 7.60 3k17A1 TRP 64 HA -0.08 0.09 0.51 -0.75 4.62 4.39 3k17A1 TRP 64 HB2 -0.07 0.30 -0.06 -0.04 3.23 3.35 3k17A1 TRP 64 HB3 -0.12 -0.03 -0.22 -0.04 3.23 2.82 3k17A1 TRP 64 HD1 -0.04 0.18 -0.54 -0.04 7.22 6.77 3k17A1 TRP 64 HE1 -0.02 0.04 -0.14 -0.04 10.20 10.04 3k17A1 TRP 64 HE3 -0.15 -0.17 -0.57 -0.04 7.59 6.67 3k17A1 TRP 64 HZ2 0.04 0.06 -0.08 -0.04 7.44 7.42 3k17A1 TRP 64 HZ3 -0.07 0.01 -0.26 -0.04 7.13 6.77 3k17A1 TRP 64 HH2 0.06 0.11 -0.19 -0.04 7.19 7.12 3k17A1 PRO 65 HA -0.10 -0.00 0.44 -0.51 4.44 4.27 3k17A1 PRO 65 HB2 0.00 0.14 -0.03 -0.04 2.28 2.35 3k17A1 PRO 65 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 3k17A1 PRO 65 HG2 0.11 -0.09 0.01 -0.04 2.03 2.02 3k17A1 PRO 65 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 3k17A1 PRO 65 HD2 0.22 0.30 0.17 -0.04 3.68 4.33 3k17A1 PRO 65 HD3 0.07 0.10 0.16 -0.04 3.65 3.93 3k17A1 ILE 66 H -0.11 0.10 0.17 -0.55 8.25 7.86 3k17A1 ILE 66 HA -0.17 0.05 0.40 -0.75 4.18 3.70 3k17A1 ILE 66 HB -0.06 -0.02 0.14 -0.04 1.89 1.91 3k17A1 ILE 66 HG12 -0.15 -0.01 0.03 -0.04 1.49 1.32 3k17A1 ILE 66 HG13 -0.14 -0.11 0.17 -0.04 1.21 1.09 3k17A1 ILE 66 HG23 -0.06 -0.00 -0.19 -0.04 0.93 0.64 3k17A1 ILE 66 HD13 -0.06 0.04 0.09 -0.04 0.88 0.91 3k17A1 GLY 67 H -0.03 0.15 0.11 -0.55 8.43 8.12 3k17A1 GLY 67 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 3k17A1 GLY 67 HA3 -0.02 0.06 0.42 -0.51 4.01 3.95 3k17A1 GLY 68 H 0.09 0.42 -0.75 -0.55 8.43 7.64 3k17A1 GLY 68 HA2 0.06 0.14 0.64 -0.51 4.01 4.34 3k17A1 GLY 68 HA3 0.10 -0.07 0.15 -0.51 4.01 3.68 3k17A1 GLU 69 H 0.07 0.07 0.09 -0.55 8.60 8.28 3k17A1 GLU 69 HA -0.01 0.17 0.63 -0.75 4.29 4.32 3k17A1 GLU 69 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 3k17A1 GLU 69 HB3 0.00 -0.05 0.05 -0.04 1.99 1.96 3k17A1 GLU 69 HG2 -0.07 -0.03 -0.54 -0.04 2.34 1.65 3k17A1 GLU 69 HG3 -0.06 0.03 -0.06 -0.04 2.34 2.20 3k17A1 LEU 70 H -0.24 0.23 0.08 -0.55 8.37 7.89 3k17A1 LEU 70 HA -0.22 0.13 0.77 -0.75 4.35 4.28 3k17A1 LEU 70 HB2 -1.88 0.05 -0.10 -0.04 1.64 -0.33 3k17A1 LEU 70 HB3 -0.71 0.03 0.13 -0.04 1.64 1.06 3k17A1 LEU 70 HG -0.50 -0.04 -0.23 -0.04 1.64 0.84 3k17A1 LEU 70 HD13 -0.41 -0.03 -0.18 -0.04 0.93 0.28 3k17A1 LEU 70 HD23 -1.18 -0.00 -0.10 -0.04 0.89 -0.44 3k17A1 LYS 71 H -0.13 0.18 -0.07 -0.55 8.42 7.83 3k17A1 LYS 71 HA -0.13 0.20 0.71 -0.75 4.32 4.34 3k17A1 LYS 71 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 3k17A1 LYS 71 HB3 -0.08 0.05 -0.15 -0.04 1.79 1.57 3k17A1 LYS 71 HG2 -0.05 0.00 -0.22 -0.04 1.46 1.15 3k17A1 LYS 71 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 3k17A1 LYS 71 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 3k17A1 LYS 71 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.55 3k17A1 LYS 71 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3k17A1 LYS 71 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3k17A1 PRO 72 HA -0.19 0.08 0.46 -0.51 4.44 4.27 3k17A1 PRO 72 HB2 -0.61 -0.11 0.04 -0.04 2.28 1.55 3k17A1 PRO 72 HB3 -0.66 0.06 0.07 -0.04 2.02 1.45 3k17A1 PRO 72 HG2 -0.12 0.04 -0.13 -0.04 2.03 1.78 3k17A1 PRO 72 HG3 -0.66 0.03 -0.07 -0.04 2.03 1.29 3k17A1 PRO 72 HD2 -0.19 0.20 -0.16 -0.04 3.68 3.49 3k17A1 PRO 72 HD3 -0.36 0.07 -0.18 -0.04 3.65 3.15 3k17A1 ASP 73 H -0.08 0.07 0.16 -0.55 8.40 8.00 3k17A1 ASP 73 HA 0.00 0.23 0.60 -0.75 4.63 4.71 3k17A1 ASP 73 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 3k17A1 ASP 73 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 3k17A1 GLY 74 H 0.18 0.02 -0.02 -0.55 8.43 8.06 3k17A1 GLY 74 HA2 0.22 0.04 0.39 -0.51 4.01 4.14 3k17A1 GLY 74 HA3 0.36 0.00 0.28 -0.51 4.01 4.13 3k17A1 GLU 75 H 0.15 0.15 0.20 -0.55 8.60 8.55 3k17A1 GLU 75 HA -0.01 0.20 0.44 -0.75 4.29 4.16 3k17A1 GLU 75 HB2 -0.04 0.09 0.15 -0.04 2.09 2.25 3k17A1 GLU 75 HB3 -0.09 -0.05 0.15 -0.04 1.99 1.96 3k17A1 GLU 75 HG2 -0.41 -0.04 -0.29 -0.04 2.34 1.55 3k17A1 GLU 75 HG3 -0.17 0.06 0.06 -0.04 2.34 2.25 3k17A1 HIS 76 H 0.17 0.08 -0.21 -0.55 8.41 7.91 3k17A1 HIS 76 HA -0.12 0.15 0.53 -0.75 4.63 4.45 3k17A1 HIS 76 HB2 -0.76 0.02 -0.02 -0.04 3.26 2.46 3k17A1 HIS 76 HB3 -0.50 -0.01 0.10 -0.04 3.20 2.75 3k17A1 HIS 76 HD2 -0.28 -0.02 0.01 -0.04 6.97 6.63 3k17A1 HIS 76 HE1 -0.14 0.04 0.00 -0.04 7.75 7.61 3k17A1 TRP 77 H 0.24 0.39 -0.60 -0.55 7.97 7.45 3k17A1 TRP 77 HA 0.13 0.10 0.54 -0.75 4.62 4.64 3k17A1 TRP 77 HB2 -0.04 0.27 -0.09 -0.04 3.23 3.33 3k17A1 TRP 77 HB3 -0.05 -0.01 -0.06 -0.04 3.23 3.07 3k17A1 TRP 77 HD1 -0.17 -0.03 -0.02 -0.04 7.22 6.95 3k17A1 TRP 77 HE1 -0.97 -0.01 -0.02 -0.04 10.20 9.16 3k17A1 TRP 77 HE3 0.05 -0.04 -0.06 -0.04 7.59 7.49 3k17A1 TRP 77 HZ2 -0.31 0.18 -0.01 -0.04 7.44 7.25 3k17A1 TRP 77 HZ3 0.11 -0.01 -0.29 -0.04 7.13 6.90 3k17A1 TRP 77 HH2 0.00 0.14 0.09 -0.04 7.19 7.38 3k17A1 THR 78 H 0.07 0.31 -0.24 -0.55 8.28 7.87 3k17A1 THR 78 HA -0.02 0.08 0.24 -0.75 4.39 3.94 3k17A1 THR 78 HB -0.29 -0.06 0.09 -0.04 4.32 4.02 3k17A1 THR 78 HG23 -0.25 0.02 -0.07 -0.04 1.22 0.88 3k17A1 PHE 79 H 0.05 0.12 -0.18 -0.55 8.34 7.78 3k17A1 PHE 79 HA -0.03 0.12 0.33 -0.75 4.62 4.29 3k17A1 PHE 79 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 3k17A1 PHE 79 HB3 0.03 0.07 -0.04 -0.04 3.06 3.08 3k17A1 PHE 79 HD2 -0.09 0.03 -0.01 -0.04 7.28 7.18 3k17A1 PHE 79 HE2 -0.49 0.05 0.01 -0.04 7.38 6.91 3k17A1 PHE 79 HZ -0.23 0.02 -0.05 -0.04 7.32 7.01 3k17A1 THR 80 H 0.22 0.13 -0.18 -0.55 8.28 7.90 3k17A1 THR 80 HA 0.13 0.09 0.43 -0.75 4.39 4.28 3k17A1 THR 80 HB 0.16 0.06 -0.03 -0.04 4.32 4.46 3k17A1 THR 80 HG23 0.16 0.00 -0.07 -0.04 1.22 1.27 3k17A1 ALA 81 H 0.09 0.66 -0.11 -0.55 8.40 8.49 3k17A1 ALA 81 HA -0.21 0.02 0.40 -0.75 4.34 3.80 3k17A1 ALA 81 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.26 3k17A1 GLU 82 H -0.02 0.57 -0.18 -0.55 8.60 8.43 3k17A1 GLU 82 HA -0.06 0.03 0.43 -0.75 4.29 3.94 3k17A1 GLU 82 HB2 -0.07 0.04 0.11 -0.04 2.09 2.12 3k17A1 GLU 82 HB3 -0.00 0.09 0.11 -0.04 1.99 2.15 3k17A1 GLU 82 HG2 -0.03 0.15 0.03 -0.04 2.34 2.45 3k17A1 GLU 82 HG3 -0.01 -0.08 -0.12 -0.04 2.34 2.09 3k17A1 ALA 83 H 0.04 0.39 -0.19 -0.55 8.40 8.09 3k17A1 ALA 83 HA 0.04 0.02 0.41 -0.75 4.34 4.06 3k17A1 ALA 83 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 3k17A1 ILE 84 H -0.03 0.50 -0.23 -0.55 8.25 7.93 3k17A1 ILE 84 HA 0.04 0.05 0.39 -0.75 4.18 3.90 3k17A1 ILE 84 HB -0.27 0.10 0.17 -0.04 1.89 1.85 3k17A1 ILE 84 HG12 0.07 0.00 -0.02 -0.04 1.49 1.50 3k17A1 ILE 84 HG13 -0.01 0.09 0.04 -0.04 1.21 1.29 3k17A1 ILE 84 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.44 3k17A1 ILE 84 HD13 -0.29 -0.03 -0.11 -0.04 0.88 0.41 3k17A1 ASN 85 H -0.08 0.55 -0.14 -0.55 8.53 8.30 3k17A1 ASN 85 HA -0.04 0.04 0.45 -0.75 4.76 4.46 3k17A1 ASN 85 HB2 -0.06 0.09 0.21 -0.04 2.88 3.08 3k17A1 ASN 85 HB3 -0.04 -0.05 0.02 -0.04 2.79 2.67 3k17A1 ASN 85 HD21 -0.16 0.50 0.12 -0.04 7.03 7.45 3k17A1 ASN 85 HD22 -0.10 -0.08 -0.06 -0.04 7.74 7.46 3k17A1 ILE 86 H 0.00 0.67 -0.04 -0.55 8.25 8.33 3k17A1 ILE 86 HA 0.04 0.01 0.44 -0.75 4.18 3.92 3k17A1 ILE 86 HB 0.01 0.02 0.10 -0.04 1.89 1.98 3k17A1 ILE 86 HG12 0.05 -0.02 -0.07 -0.04 1.49 1.40 3k17A1 ILE 86 HG13 0.04 -0.05 0.05 -0.04 1.21 1.22 3k17A1 ILE 86 HG23 0.02 0.04 0.00 -0.04 0.93 0.96 3k17A1 ILE 86 HD13 -0.00 0.04 0.01 -0.04 0.88 0.88 3k17A1 ALA 87 H 0.05 0.54 -0.26 -0.55 8.40 8.18 3k17A1 ALA 87 HA 0.14 0.02 0.40 -0.75 4.34 4.13 3k17A1 ALA 87 HB3 0.11 0.03 0.07 -0.04 1.41 1.57 3k17A1 THR 88 H 0.06 0.54 -0.24 -0.55 8.28 8.09 3k17A1 THR 88 HA 0.00 0.00 0.40 -0.75 4.39 4.04 3k17A1 THR 88 HB 0.03 0.10 0.17 -0.04 4.32 4.59 3k17A1 THR 88 HG23 0.03 -0.01 -0.21 -0.04 1.22 1.00 3k17A1 THR 89 H 0.05 0.55 -0.14 -0.55 8.28 8.19 3k17A1 THR 89 HA 0.02 0.02 0.44 -0.75 4.39 4.11 3k17A1 THR 89 HB 0.07 0.10 0.14 -0.04 4.32 4.59 3k17A1 THR 89 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.14 3k17A1 PHE 90 H 0.19 0.52 -0.28 -0.55 8.34 8.21 3k17A1 PHE 90 HA 0.00 -0.03 0.42 -0.75 4.62 4.26 3k17A1 PHE 90 HB2 0.02 -0.01 0.06 -0.04 3.15 3.19 3k17A1 PHE 90 HB3 0.00 0.14 0.16 -0.04 3.06 3.32 3k17A1 PHE 90 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 3k17A1 PHE 90 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.27 3k17A1 PHE 90 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.24 3k17A1 LEU 91 H 0.05 0.70 -0.04 -0.55 8.37 8.53 3k17A1 LEU 91 HA -0.37 0.01 0.36 -0.75 4.35 3.61 3k17A1 LEU 91 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 3k17A1 LEU 91 HB3 -0.13 -0.03 -0.07 -0.04 1.64 1.38 3k17A1 LEU 91 HG 0.15 0.15 0.03 -0.04 1.64 1.93 3k17A1 LEU 91 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 3k17A1 LEU 91 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.82 3k17A1 LYS 92 H -0.09 0.50 -0.24 -0.55 8.42 8.03 3k17A1 LYS 92 HA -0.10 0.12 0.51 -0.75 4.32 4.10 3k17A1 LYS 92 HB2 -0.05 0.09 0.15 -0.04 1.87 2.02 3k17A1 LYS 92 HB3 -0.05 -0.09 0.04 -0.04 1.79 1.65 3k17A1 LYS 92 HG2 -0.06 -0.03 0.08 -0.04 1.46 1.41 3k17A1 LYS 92 HG3 -0.05 0.16 0.10 -0.04 1.46 1.63 3k17A1 LYS 92 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 3k17A1 LYS 92 HD3 -0.02 -0.09 0.03 -0.04 1.68 1.55 3k17A1 LYS 92 HE2 -0.03 -0.11 0.08 -0.04 2.99 2.89 3k17A1 LYS 92 HE3 -0.01 0.08 0.10 -0.04 2.99 3.12 3k17A1 SER 93 H -0.17 0.42 -0.28 -0.55 8.46 7.88 3k17A1 SER 93 HA -0.08 -0.01 0.47 -0.75 4.49 4.12 3k17A1 SER 93 HB2 -0.06 -0.12 0.11 -0.04 3.95 3.84 3k17A1 SER 93 HB3 -0.05 0.01 0.16 -0.04 3.93 4.02 3k17A1 GLU 94 H -0.39 0.34 -0.39 -0.55 8.60 7.61 3k17A1 GLU 94 HA -0.22 0.08 0.66 -0.75 4.29 4.06 3k17A1 GLU 94 HB2 -0.60 0.09 0.09 -0.04 2.09 1.63 3k17A1 GLU 94 HB3 -0.43 -0.05 0.12 -0.04 1.99 1.59 3k17A1 GLU 94 HG2 -1.06 0.06 -0.06 -0.04 2.34 1.25 3k17A1 GLU 94 HG3 -1.23 -0.04 -0.03 -0.04 2.34 1.00 3k17A1 GLY 95 H -0.14 0.37 -0.57 -0.55 8.43 7.55 3k17A1 GLY 95 HA2 -0.06 0.02 0.28 -0.51 4.01 3.74 3k17A1 GLY 95 HA3 -0.05 -0.01 0.43 -0.51 4.01 3.87 3k17A1 ILE 96 H -0.13 0.60 -0.04 -0.55 8.25 8.13 3k17A1 ILE 96 HA -0.00 0.08 0.68 -0.75 4.18 4.19 3k17A1 ILE 96 HB -0.11 -0.07 0.00 -0.04 1.89 1.68 3k17A1 ILE 96 HG12 -0.20 -0.02 -0.14 -0.04 1.49 1.08 3k17A1 ILE 96 HG13 -0.07 -0.01 -0.04 -0.04 1.21 1.06 3k17A1 ILE 96 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.81 3k17A1 ILE 96 HD13 0.09 0.02 -0.07 -0.04 0.88 0.87 3k17A1 GLU 97 H 0.02 0.15 0.14 -0.55 8.60 8.36 3k17A1 GLU 97 HA -0.05 0.09 0.69 -0.75 4.29 4.27 3k17A1 GLU 97 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 3k17A1 GLU 97 HB3 0.03 -0.02 0.12 -0.04 1.99 2.08 3k17A1 GLU 97 HG2 -0.00 0.19 -0.41 -0.04 2.34 2.07 3k17A1 GLU 97 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 3k17A1 LEU 98 H -0.12 0.12 0.14 -0.55 8.37 7.96 3k17A1 LEU 98 HA -0.65 0.13 0.55 -0.75 4.35 3.64 3k17A1 LEU 98 HB2 -0.13 -0.07 0.15 -0.04 1.64 1.55 3k17A1 LEU 98 HB3 -0.19 -0.03 0.00 -0.04 1.64 1.38 3k17A1 LEU 98 HG -0.34 0.06 -0.09 -0.04 1.64 1.24 3k17A1 LEU 98 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 3k17A1 LEU 98 HD23 -0.63 0.01 -0.02 -0.04 0.89 0.21 3k17A1 THR 99 H 0.10 0.25 0.18 -0.55 8.28 8.27 3k17A1 THR 99 HA 0.03 0.15 0.83 -0.75 4.39 4.65 3k17A1 THR 99 HB 0.09 0.03 0.07 -0.04 4.32 4.48 3k17A1 THR 99 HG23 0.12 0.02 -0.16 -0.04 1.22 1.17 3k17A1 PRO 100 HA -0.12 -0.05 0.39 -0.51 4.44 4.15 3k17A1 PRO 100 HB2 -0.07 -0.01 -0.64 -0.04 2.28 1.52 3k17A1 PRO 100 HB3 -0.12 -0.09 -0.11 -0.04 2.02 1.66 3k17A1 PRO 100 HG2 -0.01 0.14 0.16 -0.04 2.03 2.29 3k17A1 PRO 100 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 3k17A1 PRO 100 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 3k17A1 PRO 100 HD3 -0.04 0.07 0.15 -0.04 3.65 3.80 3k17A1 VAL 101 H -0.09 0.11 0.18 -0.55 8.24 7.89 3k17A1 VAL 101 HA 0.04 0.17 0.94 -0.75 4.13 4.53 3k17A1 VAL 101 HB 0.11 0.07 0.06 -0.04 2.12 2.32 3k17A1 VAL 101 HG13 0.17 0.05 -0.27 -0.04 0.97 0.88 3k17A1 VAL 101 HG23 0.22 -0.02 -0.04 -0.04 0.95 1.06 3k17A1 LYS 102 H 0.06 0.80 0.23 -0.55 8.42 8.96 3k17A1 LYS 102 HA 0.16 0.20 0.88 -0.75 4.32 4.81 3k17A1 LYS 102 HB2 0.11 -0.05 -0.05 -0.04 1.87 1.84 3k17A1 LYS 102 HB3 0.07 0.04 0.03 -0.04 1.79 1.90 3k17A1 LYS 102 HG2 0.10 0.12 -0.08 -0.04 1.46 1.56 3k17A1 LYS 102 HG3 0.35 -0.04 0.01 -0.04 1.46 1.73 3k17A1 LYS 102 HD2 0.15 -0.06 -0.05 -0.04 1.69 1.69 3k17A1 LYS 102 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 3k17A1 LYS 102 HE2 -0.21 0.06 -0.10 -0.04 2.99 2.71 3k17A1 LYS 102 HE3 -0.19 -0.03 -0.06 -0.04 2.99 2.67 3k17A1 VAL 104 HA 0.25 -0.14 0.41 -0.75 4.13 3.89 3k17A1 VAL 104 HB -0.05 -0.01 0.14 -0.04 2.12 2.15 3k17A1 VAL 104 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 3k17A1 VAL 104 HG23 -0.39 -0.01 -0.07 -0.04 0.95 0.43 3k17A1 ILE 105 H 0.22 0.52 0.30 -0.55 8.25 8.74 3k17A1 ILE 105 HA 0.09 0.40 1.20 -0.75 4.18 5.12 3k17A1 ILE 105 HB 0.15 -0.08 0.31 -0.04 1.89 2.23 3k17A1 ILE 105 HG12 0.12 0.06 -0.05 -0.04 1.49 1.58 3k17A1 ILE 105 HG13 0.19 0.06 -0.01 -0.04 1.21 1.40 3k17A1 ILE 105 HG23 0.07 -0.05 -0.11 -0.04 0.93 0.81 3k17A1 ILE 105 HD13 0.15 -0.04 -0.01 -0.04 0.88 0.93 3k17A1 GLU 106 H 0.05 0.70 0.46 -0.55 8.60 9.26 3k17A1 GLU 106 HA 0.03 0.14 0.88 -0.75 4.29 4.59 3k17A1 GLU 106 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 3k17A1 GLU 106 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 3k17A1 GLU 106 HG2 0.00 0.00 -0.08 -0.04 2.34 2.23 3k17A1 GLU 106 HG3 0.01 0.05 -0.33 -0.04 2.34 2.03 3k17A1 THR 107 H 0.00 0.25 0.22 -0.55 8.28 8.21 3k17A1 THR 107 HA 0.02 0.28 1.15 -0.75 4.39 5.09 3k17A1 THR 107 HB -0.00 0.08 -0.12 -0.04 4.32 4.23 3k17A1 THR 107 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 3k17A1 GLU 108 H 0.00 0.34 0.22 -0.55 8.60 8.61 3k17A1 GLU 108 HA -0.01 0.22 0.83 -0.75 4.29 4.58 3k17A1 GLU 108 HB2 0.03 -0.13 0.09 -0.04 2.09 2.03 3k17A1 GLU 108 HB3 0.03 0.03 0.21 -0.04 1.99 2.22 3k17A1 GLU 108 HG2 0.03 0.05 -0.10 -0.04 2.34 2.27 3k17A1 GLU 108 HG3 0.06 0.21 -0.09 -0.04 2.34 2.48 3k17A1 LEU 109 H -0.04 0.05 -0.01 -0.55 8.37 7.83 3k17A1 LEU 109 HA 0.04 0.23 0.57 -0.75 4.35 4.44 3k17A1 LEU 109 HB2 -0.05 -0.00 0.02 -0.04 1.64 1.57 3k17A1 LEU 109 HB3 -0.04 -0.21 0.13 -0.04 1.64 1.49 3k17A1 LEU 109 HG -0.03 0.01 -0.18 -0.04 1.64 1.39 3k17A1 LEU 109 HD13 -0.05 0.01 -0.20 -0.04 0.93 0.65 3k17A1 LEU 109 HD23 -0.07 0.07 -0.34 -0.04 0.89 0.51 3k17A1 ILE 110 H -0.16 0.23 -0.66 -0.55 8.25 7.11 3k17A1 ILE 110 HA -0.60 0.02 0.98 -0.75 4.18 3.83 3k17A1 ILE 110 HB -0.27 0.07 -0.33 -0.04 1.89 1.33 3k17A1 ILE 110 HG12 -0.13 -0.14 -0.20 -0.04 1.49 0.98 3k17A1 ILE 110 HG13 -0.18 0.12 -0.32 -0.04 1.21 0.79 3k17A1 ILE 110 HG23 -0.14 -0.06 -0.30 -0.04 0.93 0.38 3k17A1 ILE 110 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.64 3k17A1 ASP 111 H -0.88 0.74 0.14 -0.55 8.40 7.85 3k17A1 ASP 111 HA -0.58 0.17 0.49 -0.75 4.63 3.95 3k17A1 ASP 111 HB2 -1.57 0.06 0.04 -0.04 2.71 1.20 3k17A1 ASP 111 HB3 -0.44 -0.11 0.09 -0.04 2.70 2.20 3k17A1 GLN 112 H -0.05 0.18 0.16 -0.55 8.47 8.21 3k17A1 GLN 112 HA -0.05 0.14 0.39 -0.75 4.36 4.09 3k17A1 GLN 112 HB2 0.03 -0.04 0.10 -0.04 2.15 2.20 3k17A1 GLN 112 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 3k17A1 GLN 112 HG2 0.04 0.03 0.06 -0.04 2.40 2.49 3k17A1 GLN 112 HG3 0.01 0.06 0.07 -0.04 2.39 2.49 3k17A1 GLN 112 HE21 0.12 0.03 0.06 -0.04 6.97 7.14 3k17A1 GLN 112 HE22 0.09 0.03 0.06 -0.04 7.69 7.83 3k17A1 SER 113 H 0.00 -0.01 -0.28 -0.55 8.46 7.63 3k17A1 SER 113 HA 0.01 0.16 0.42 -0.75 4.49 4.32 3k17A1 SER 113 HB2 0.06 0.06 0.10 -0.04 3.95 4.12 3k17A1 SER 113 HB3 0.09 0.02 0.07 -0.04 3.93 4.06 3k17A1 GLY 114 H -0.11 0.49 -0.57 -0.55 8.43 7.69 3k17A1 GLY 114 HA2 -0.10 0.07 0.19 -0.51 4.01 3.67 3k17A1 GLY 114 HA3 -0.06 0.19 0.70 -0.51 4.01 4.33 3k17A1 ALA 115 H -0.05 -0.00 -0.24 -0.55 8.40 7.56 3k17A1 ALA 115 HA -0.01 0.11 0.58 -0.75 4.34 4.28 3k17A1 ALA 115 HB3 0.23 0.02 -0.01 -0.04 1.41 1.60 3k17A1 LYS 116 H -0.02 0.12 0.18 -0.55 8.42 8.15 3k17A1 LYS 116 HA -0.24 0.17 0.62 -0.75 4.32 4.11 3k17A1 LYS 116 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 3k17A1 LYS 116 HB3 -0.04 -0.21 0.15 -0.04 1.79 1.65 3k17A1 LYS 116 HG2 -0.07 0.06 0.02 -0.04 1.46 1.43 3k17A1 LYS 116 HG3 -0.04 0.10 0.09 -0.04 1.46 1.57 3k17A1 LYS 116 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 3k17A1 LYS 116 HD3 -0.02 -0.17 0.08 -0.04 1.68 1.53 3k17A1 LYS 116 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3k17A1 LYS 116 HE3 0.01 0.10 0.02 -0.04 2.99 3.07 3k17A1 TYR 117 H -0.26 0.61 0.33 -0.55 8.29 8.42 3k17A1 TYR 117 HA -0.74 0.11 0.46 -0.75 4.56 3.64 3k17A1 TYR 117 HB2 -0.27 -0.00 0.02 -0.04 3.06 2.77 3k17A1 TYR 117 HB3 -0.34 0.02 -0.06 -0.04 2.98 2.57 3k17A1 TYR 117 HD2 -1.51 -0.03 -0.16 -0.04 7.15 5.41 3k17A1 TYR 117 HE2 -0.66 0.09 -0.13 -0.04 6.85 6.11 3k17A1 GLY 118 H 0.02 -0.02 -0.08 -0.55 8.43 7.80 3k17A1 GLY 118 HA2 0.05 -0.08 0.36 -0.51 4.01 3.84 3k17A1 GLY 118 HA3 0.11 0.19 0.79 -0.51 4.01 4.59 3k17A1 LEU 119 H 0.01 -0.01 0.12 -0.55 8.37 7.94 3k17A1 LEU 119 HA -0.02 0.52 0.91 -0.75 4.35 5.01 3k17A1 LEU 119 HB2 -0.03 -0.06 0.10 -0.04 1.64 1.61 3k17A1 LEU 119 HB3 -0.06 0.00 0.20 -0.04 1.64 1.73 3k17A1 LEU 119 HG 0.02 -0.18 -0.34 -0.04 1.64 1.10 3k17A1 LEU 119 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 3k17A1 LEU 119 HD23 -0.05 0.07 -0.16 -0.04 0.89 0.71 3k17A1 GLY 120 H -0.01 0.01 -0.20 -0.55 8.43 7.67 3k17A1 GLY 120 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 3k17A1 GLY 120 HA3 -0.08 0.24 0.57 -0.51 4.01 4.23 3k17A1 SER 121 H -0.04 0.01 0.06 -0.55 8.46 7.94 3k17A1 SER 121 HA -0.05 0.16 0.28 -0.75 4.49 4.12 3k17A1 SER 121 HB2 -0.05 -0.05 0.13 -0.04 3.95 3.94 3k17A1 SER 121 HB3 -0.04 0.11 -0.01 -0.04 3.93 3.96 3k17A1 SER 122 H -0.14 0.02 -0.15 -0.55 8.46 7.64 3k17A1 SER 122 HA -0.30 0.12 0.40 -0.75 4.49 3.96 3k17A1 SER 122 HB2 -2.08 0.09 0.02 -0.04 3.95 1.93 3k17A1 SER 122 HB3 -0.65 0.01 0.07 -0.04 3.93 3.32 3k17A1 ALA 123 H -0.14 0.00 -0.23 -0.55 8.40 7.49 3k17A1 ALA 123 HA -0.16 0.09 0.39 -0.75 4.34 3.92 3k17A1 ALA 123 HB3 -0.24 0.03 -0.13 -0.04 1.41 1.02 3k17A1 ALA 124 H -0.08 0.58 -0.09 -0.55 8.40 8.26 3k17A1 ALA 124 HA -0.03 0.13 0.32 -0.75 4.34 4.01 3k17A1 ALA 124 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.34 3k17A1 ALA 125 H -0.03 0.38 -0.25 -0.55 8.40 7.96 3k17A1 ALA 125 HA 0.04 0.07 0.41 -0.75 4.34 4.12 3k17A1 ALA 125 HB3 0.04 -0.00 0.06 -0.04 1.41 1.46 3k17A1 THR 126 H 0.03 0.44 -0.17 -0.55 8.28 8.03 3k17A1 THR 126 HA 0.10 -0.00 0.37 -0.75 4.39 4.10 3k17A1 THR 126 HB 0.06 0.11 0.19 -0.04 4.32 4.64 3k17A1 THR 126 HG23 0.10 0.01 -0.03 -0.04 1.22 1.27 3k17A1 VAL 127 H 0.02 0.63 -0.12 -0.55 8.24 8.22 3k17A1 VAL 127 HA 0.03 0.01 0.35 -0.75 4.13 3.76 3k17A1 VAL 127 HB 0.01 0.05 0.08 -0.04 2.12 2.23 3k17A1 VAL 127 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 3k17A1 VAL 127 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 3k17A1 ALA 128 H 0.04 0.43 -0.32 -0.55 8.40 8.01 3k17A1 ALA 128 HA 0.05 0.04 0.34 -0.75 4.34 4.02 3k17A1 ALA 128 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 3k17A1 VAL 129 H 0.08 0.48 -0.16 -0.55 8.24 8.09 3k17A1 VAL 129 HA 0.11 0.04 0.35 -0.75 4.13 3.88 3k17A1 VAL 129 HB 0.08 0.10 0.14 -0.04 2.12 2.41 3k17A1 VAL 129 HG13 0.09 -0.00 -0.26 -0.04 0.97 0.76 3k17A1 VAL 129 HG23 0.11 0.01 0.02 -0.04 0.95 1.05 3k17A1 ILE 130 H 0.06 0.50 -0.12 -0.55 8.25 8.14 3k17A1 ILE 130 HA 0.07 -0.00 0.30 -0.75 4.18 3.79 3k17A1 ILE 130 HB 0.03 0.06 0.07 -0.04 1.89 2.01 3k17A1 ILE 130 HG12 0.04 0.18 0.03 -0.04 1.49 1.71 3k17A1 ILE 130 HG13 0.00 -0.09 -0.09 -0.04 1.21 0.99 3k17A1 ILE 130 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 3k17A1 ILE 130 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 3k17A1 ASN 131 H 0.05 0.58 -0.18 -0.55 8.53 8.43 3k17A1 ASN 131 HA 0.04 0.04 0.34 -0.75 4.76 4.43 3k17A1 ASN 131 HB2 0.04 0.11 0.10 -0.04 2.88 3.08 3k17A1 ASN 131 HB3 0.03 -0.05 -0.11 -0.04 2.79 2.61 3k17A1 ASN 131 HD21 -0.00 -0.00 -0.12 -0.04 7.03 6.87 3k17A1 ASN 131 HD22 0.02 -0.03 -0.13 -0.04 7.74 7.56 3k17A1 ALA 132 H 0.07 0.54 -0.23 -0.55 8.40 8.24 3k17A1 ALA 132 HA 0.05 -0.01 0.35 -0.75 4.34 3.97 3k17A1 ALA 132 HB3 0.09 -0.02 0.01 -0.04 1.41 1.44 3k17A1 LEU 133 H 0.14 0.58 -0.21 -0.55 8.37 8.33 3k17A1 LEU 133 HA 0.26 0.03 0.32 -0.75 4.35 4.21 3k17A1 LEU 133 HB2 0.19 0.13 0.08 -0.04 1.64 1.99 3k17A1 LEU 133 HB3 0.31 -0.08 0.04 -0.04 1.64 1.87 3k17A1 LEU 133 HG 0.20 0.08 -0.04 -0.04 1.64 1.84 3k17A1 LEU 133 HD13 0.17 -0.03 -0.07 -0.04 0.93 0.97 3k17A1 LEU 133 HD23 0.38 -0.01 -0.08 -0.04 0.89 1.14 3k17A1 THR 135 HA 0.02 -0.10 0.25 -0.75 4.39 3.81 3k17A1 THR 135 HB 0.01 0.07 0.02 -0.04 4.32 4.37 3k17A1 THR 135 HG23 -0.02 -0.04 -0.13 -0.04 1.22 0.99 3k17A1 LYS 136 H 0.01 0.44 -1.07 -0.55 8.42 7.25 3k17A1 LYS 136 HA -0.17 0.02 0.48 -0.75 4.32 3.89 3k17A1 LYS 136 HB2 -0.16 0.00 0.02 -0.04 1.87 1.70 3k17A1 LYS 136 HB3 -0.21 0.07 0.09 -0.04 1.79 1.70 3k17A1 LYS 136 HG2 -0.62 -0.06 -0.10 -0.04 1.46 0.64 3k17A1 LYS 136 HG3 -1.72 -0.00 -0.28 -0.04 1.46 -0.58 3k17A1 LYS 136 HD2 -0.31 0.02 0.08 -0.04 1.69 1.43 3k17A1 LYS 136 HD3 -0.21 -0.01 -0.05 -0.04 1.68 1.37 3k17A1 LYS 136 HE2 -0.22 -0.02 -0.10 -0.04 2.99 2.61 3k17A1 LYS 136 HE3 -0.41 -0.01 -0.04 -0.04 2.99 2.49 3k17A1 PHE 137 H 0.16 0.52 0.31 -0.55 8.34 8.77 3k17A1 PHE 137 HA 0.08 0.22 1.09 -0.75 4.62 5.26 3k17A1 PHE 137 HB2 0.12 0.12 0.03 -0.04 3.15 3.38 3k17A1 PHE 137 HB3 0.09 -0.08 -0.00 -0.04 3.06 3.03 3k17A1 PHE 137 HD2 0.08 0.11 0.01 -0.04 7.28 7.43 3k17A1 PHE 137 HE2 0.06 -0.03 0.01 -0.04 7.38 7.38 3k17A1 PHE 137 HZ 0.04 0.15 0.02 -0.04 7.32 7.49 3k17A1 TYR 138 H 0.25 0.18 -0.17 -0.55 8.29 8.01 3k17A1 TYR 138 HA 0.10 0.09 0.54 -0.75 4.56 4.53 3k17A1 TYR 138 HB2 0.17 0.09 -0.33 -0.04 3.06 2.94 3k17A1 TYR 138 HB3 0.21 0.02 -0.01 -0.04 2.98 3.16 3k17A1 TYR 138 HD2 0.20 0.07 0.04 -0.04 7.15 7.41 3k17A1 TYR 138 HE2 0.17 -0.00 -0.02 -0.04 6.85 6.95 3k17A1 PRO 139 HA -0.00 0.17 0.40 -0.51 4.44 4.49 3k17A1 PRO 139 HB2 -0.03 -0.03 0.00 -0.04 2.28 2.18 3k17A1 PRO 139 HB3 -0.01 0.24 0.16 -0.04 2.02 2.36 3k17A1 PRO 139 HG2 -0.04 -0.08 -0.01 -0.04 2.03 1.86 3k17A1 PRO 139 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.05 3k17A1 PRO 139 HD2 0.05 0.10 -0.12 -0.04 3.68 3.68 3k17A1 PRO 139 HD3 0.05 0.24 -0.24 -0.04 3.65 3.66 3k17A1 GLU 140 H -0.26 0.05 -0.35 -0.55 8.60 7.50 3k17A1 GLU 140 HA -0.11 0.10 0.43 -0.75 4.29 3.95 3k17A1 GLU 140 HB2 -0.14 -0.03 0.04 -0.04 2.09 1.92 3k17A1 GLU 140 HB3 -0.15 -0.03 0.03 -0.04 1.99 1.80 3k17A1 GLU 140 HG2 -0.82 0.05 -0.16 -0.04 2.34 1.37 3k17A1 GLU 140 HG3 -0.29 -0.03 -0.11 -0.04 2.34 1.88 3k17A1 ILE 141 H -0.34 0.33 -0.29 -0.55 8.25 7.41 3k17A1 ILE 141 HA -0.02 -0.08 0.28 -0.75 4.18 3.60 3k17A1 ILE 141 HB 0.37 0.04 0.07 -0.04 1.89 2.34 3k17A1 ILE 141 HG12 0.05 0.08 -0.08 -0.04 1.49 1.51 3k17A1 ILE 141 HG13 0.30 -0.06 0.02 -0.04 1.21 1.43 3k17A1 ILE 141 HG23 0.07 0.02 -0.14 -0.04 0.93 0.85 3k17A1 ILE 141 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.67 3k17A1 SER 142 H 0.03 0.02 0.09 -0.55 8.46 8.05 3k17A1 SER 142 HA -0.03 0.24 0.43 -0.75 4.49 4.38 3k17A1 SER 142 HB2 -0.02 0.08 0.13 -0.04 3.95 4.10 3k17A1 SER 142 HB3 -0.01 0.04 0.09 -0.04 3.93 4.02 3k17A1 LEU 144 HA 0.12 -0.01 0.30 -0.75 4.35 4.01 3k17A1 LEU 144 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 3k17A1 LEU 144 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.52 3k17A1 LEU 144 HG -0.13 0.04 -0.30 -0.04 1.64 1.21 3k17A1 LEU 144 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 3k17A1 LEU 144 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.76 3k17A1 LYS 145 H -0.04 0.20 -0.96 -0.55 8.42 7.07 3k17A1 LYS 145 HA -0.16 0.11 0.43 -0.75 4.32 3.94 3k17A1 LYS 145 HB2 -0.04 0.10 0.04 -0.04 1.87 1.92 3k17A1 LYS 145 HB3 -0.16 0.01 -0.05 -0.04 1.79 1.55 3k17A1 LYS 145 HG2 -0.05 0.10 -0.09 -0.04 1.46 1.38 3k17A1 LYS 145 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.27 3k17A1 LYS 145 HD2 0.11 -0.13 0.01 -0.04 1.69 1.64 3k17A1 LYS 145 HD3 0.12 0.05 -0.05 -0.04 1.68 1.77 3k17A1 LYS 145 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.92 3k17A1 LYS 145 HE3 0.12 -0.02 -0.02 -0.04 2.99 3.04 3k17A1 LYS 146 H -0.04 0.53 0.18 -0.55 8.42 8.54 3k17A1 LYS 146 HA -0.10 0.04 0.36 -0.75 4.32 3.86 3k17A1 LYS 146 HB2 -0.01 0.03 -0.11 -0.04 1.87 1.74 3k17A1 LYS 146 HB3 -0.01 -0.04 -0.12 -0.04 1.79 1.58 3k17A1 LYS 146 HG2 -0.02 -0.06 -0.11 -0.04 1.46 1.23 3k17A1 LYS 146 HG3 -0.02 0.30 -0.09 -0.04 1.46 1.61 3k17A1 LYS 146 HD2 0.01 -0.05 -0.18 -0.04 1.69 1.44 3k17A1 LYS 146 HD3 0.02 0.09 -0.12 -0.04 1.68 1.63 3k17A1 LYS 146 HE2 -0.04 0.06 -0.12 -0.04 2.99 2.85 3k17A1 LYS 146 HE3 -0.04 -0.07 -0.15 -0.04 2.99 2.69 3k17A1 PHE 147 H 0.12 0.18 -0.41 -0.55 8.34 7.68 3k17A1 PHE 147 HA 0.01 0.04 0.26 -0.75 4.62 4.16 3k17A1 PHE 147 HB2 0.18 0.07 -0.00 -0.04 3.15 3.35 3k17A1 PHE 147 HB3 -0.02 0.20 0.07 -0.04 3.06 3.27 3k17A1 PHE 147 HD2 -0.08 0.11 -0.21 -0.04 7.28 7.06 3k17A1 PHE 147 HE2 0.09 -0.01 -0.10 -0.04 7.38 7.31 3k17A1 PHE 147 HZ 0.52 -0.02 -0.09 -0.04 7.32 7.69 3k17A1 LYS 148 H -0.16 0.49 -0.30 -0.55 8.42 7.90 3k17A1 LYS 148 HA -0.73 -0.05 0.35 -0.75 4.32 3.14 3k17A1 LYS 148 HB2 -0.33 0.19 0.12 -0.04 1.87 1.82 3k17A1 LYS 148 HB3 -0.42 -0.04 -0.03 -0.04 1.79 1.26 3k17A1 LYS 148 HG2 -2.06 -0.11 0.00 -0.04 1.46 -0.74 3k17A1 LYS 148 HG3 -0.51 0.21 0.06 -0.04 1.46 1.18 3k17A1 LYS 148 HD2 -0.36 -0.05 -0.09 -0.04 1.69 1.15 3k17A1 LYS 148 HD3 -0.70 0.15 -0.01 -0.04 1.68 1.08 3k17A1 LYS 148 HE2 -1.30 -0.12 0.01 -0.04 2.99 1.54 3k17A1 LYS 148 HE3 -0.45 -0.09 -0.12 -0.04 2.99 2.30 3k17A1 LEU 149 H -0.19 0.54 -0.20 -0.55 8.37 7.97 3k17A1 LEU 149 HA -0.07 0.02 0.42 -0.75 4.35 3.96 3k17A1 LEU 149 HB2 -0.12 0.11 0.12 -0.04 1.64 1.71 3k17A1 LEU 149 HB3 -0.07 -0.07 -0.06 -0.04 1.64 1.40 3k17A1 LEU 149 HG -0.33 0.18 -0.01 -0.04 1.64 1.43 3k17A1 LEU 149 HD13 -0.42 -0.01 -0.09 -0.04 0.93 0.37 3k17A1 LEU 149 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 3k17A1 ALA 150 H -0.13 0.69 -0.15 -0.55 8.40 8.27 3k17A1 ALA 150 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 3k17A1 ALA 150 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32 3k17A1 ALA 151 H -0.38 0.79 -0.20 -0.55 8.40 8.06 3k17A1 ALA 151 HA -0.07 -0.12 0.43 -0.75 4.34 3.83 3k17A1 ALA 151 HB3 -0.45 0.02 0.01 -0.04 1.41 0.96 3k17A1 LEU 152 H -0.01 0.71 -0.11 -0.55 8.37 8.41 3k17A1 LEU 152 HA -0.03 -0.01 0.38 -0.75 4.35 3.94 3k17A1 LEU 152 HB2 -0.02 0.13 0.16 -0.04 1.64 1.87 3k17A1 LEU 152 HB3 -0.09 -0.06 -0.04 -0.04 1.64 1.41 3k17A1 LEU 152 HG 0.23 0.17 0.07 -0.04 1.64 2.07 3k17A1 LEU 152 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 3k17A1 LEU 152 HD23 -0.53 -0.03 -0.04 -0.04 0.89 0.25 3k17A1 SER 153 H 0.01 0.61 -0.21 -0.55 8.46 8.32 3k17A1 SER 153 HA 0.01 0.02 0.31 -0.75 4.49 4.09 3k17A1 SER 153 HB2 0.03 0.10 0.03 -0.04 3.95 4.07 3k17A1 SER 153 HB3 0.07 0.08 0.12 -0.04 3.93 4.16 3k17A1 HIS 154 H 0.18 0.65 -0.12 -0.55 8.41 8.58 3k17A1 HIS 154 HA 0.29 -0.04 0.38 -0.75 4.63 4.50 3k17A1 HIS 154 HB2 0.07 0.14 0.12 -0.04 3.26 3.55 3k17A1 HIS 154 HB3 0.07 0.07 0.08 -0.04 3.20 3.38 3k17A1 HIS 154 HD2 -0.19 0.14 -0.26 -0.04 6.97 6.62 3k17A1 HIS 154 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 3k17A1 LEU 155 H 0.17 0.69 -0.21 -0.55 8.37 8.47 3k17A1 LEU 155 HA 0.18 -0.01 0.41 -0.75 4.35 4.18 3k17A1 LEU 155 HB2 0.17 -0.06 -0.05 -0.04 1.64 1.66 3k17A1 LEU 155 HB3 0.23 0.07 0.03 -0.04 1.64 1.93 3k17A1 LEU 155 HG 0.05 0.18 0.09 -0.04 1.64 1.92 3k17A1 LEU 155 HD13 0.04 -0.01 -0.34 -0.04 0.93 0.58 3k17A1 LEU 155 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.88 3k17A1 VAL 156 H 0.02 0.54 -0.13 -0.55 8.24 8.13 3k17A1 VAL 156 HA -0.01 0.06 0.47 -0.75 4.13 3.90 3k17A1 VAL 156 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 3k17A1 VAL 156 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 3k17A1 VAL 156 HG23 -0.04 0.06 -0.00 -0.04 0.95 0.93 3k17A1 VAL 157 H -0.07 0.31 -0.32 -0.55 8.24 7.61 3k17A1 VAL 157 HA -0.22 0.11 0.54 -0.75 4.13 3.80 3k17A1 VAL 157 HB -0.42 0.00 0.10 -0.04 2.12 1.77 3k17A1 VAL 157 HG13 -1.20 -0.05 -0.19 -0.04 0.97 -0.51 3k17A1 VAL 157 HG23 -0.21 0.05 -0.05 -0.04 0.95 0.70 3k17A1 GLN 158 H -0.07 0.68 0.09 -0.55 8.47 8.63 3k17A1 GLN 158 HA 0.03 -0.05 0.46 -0.75 4.36 4.05 3k17A1 GLN 158 HB2 -0.02 -0.11 0.14 -0.04 2.15 2.13 3k17A1 GLN 158 HB3 0.10 0.18 0.21 -0.04 2.02 2.47 3k17A1 GLN 158 HG2 0.20 -0.08 -0.01 -0.04 2.40 2.46 3k17A1 GLN 158 HG3 0.09 -0.05 -0.17 -0.04 2.39 2.22 3k17A1 GLN 158 HE21 0.07 -0.10 -0.01 -0.04 6.97 6.89 3k17A1 GLN 158 HE22 0.06 0.01 -0.08 -0.04 7.69 7.64 3k17A1 GLY 159 H -0.00 0.58 -0.25 -0.55 8.43 8.21 3k17A1 GLY 159 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 3k17A1 GLY 159 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 3k17A1 ASN 160 H 0.06 0.20 -0.27 -0.55 8.53 7.97 3k17A1 ASN 160 HA 0.03 0.12 0.33 -0.75 4.76 4.49 3k17A1 ASN 160 HB2 0.00 -0.18 0.11 -0.04 2.88 2.78 3k17A1 ASN 160 HB3 -0.03 0.24 0.05 -0.04 2.79 3.01 3k17A1 ASN 160 HD21 0.01 -0.07 -0.13 -0.04 7.03 6.80 3k17A1 ASN 160 HD22 -0.03 0.09 -0.18 -0.04 7.74 7.58 3k17A1 GLY 161 H 0.04 0.14 0.06 -0.55 8.43 8.13 3k17A1 GLY 161 HA2 0.04 -0.06 0.34 -0.51 4.01 3.83 3k17A1 GLY 161 HA3 0.11 0.14 0.78 -0.51 4.01 4.53 3k17A1 SER 162 H 0.07 -0.01 0.10 -0.55 8.46 8.07 3k17A1 SER 162 HA 0.02 0.35 0.62 -0.75 4.49 4.72 3k17A1 SER 162 HB2 0.23 0.26 -0.03 -0.04 3.95 4.37 3k17A1 SER 162 HB3 0.09 -0.01 -0.31 -0.04 3.93 3.66 3k17A1 CYS 163 H 0.08 -0.03 -0.09 -0.55 8.50 7.91 3k17A1 CYS 163 HA -0.02 -0.06 0.24 -0.75 4.58 3.99 3k17A1 CYS 163 HB2 0.48 0.46 0.13 -0.04 2.97 4.00 3k17A1 CYS 163 HB3 0.27 -0.01 0.15 -0.04 2.97 3.34 3k17A1 GLY 164 H -0.04 -0.01 -0.35 -0.55 8.43 7.48 3k17A1 GLY 164 HA2 -1.60 0.24 0.32 -0.51 4.01 2.46 3k17A1 GLY 164 HA3 -0.33 0.06 0.12 -0.51 4.01 3.36 3k17A1 ASP 165 H -0.12 -0.06 -0.26 -0.55 8.40 7.41 3k17A1 ASP 165 HA -0.29 0.14 0.29 -0.75 4.63 4.02 3k17A1 ASP 165 HB2 -0.15 0.04 -0.07 -0.04 2.71 2.49 3k17A1 ASP 165 HB3 -0.07 -0.01 -0.03 -0.04 2.70 2.55 3k17A1 ILE 166 H -0.17 -0.06 -0.40 -0.55 8.25 7.07 3k17A1 ILE 166 HA -0.09 0.03 0.27 -0.75 4.18 3.63 3k17A1 ILE 166 HB 0.03 0.19 0.06 -0.04 1.89 2.13 3k17A1 ILE 166 HG12 -0.37 -0.25 -0.02 -0.04 1.49 0.81 3k17A1 ILE 166 HG13 -0.12 0.10 -0.10 -0.04 1.21 1.06 3k17A1 ILE 166 HG23 -0.02 0.04 -0.27 -0.04 0.93 0.63 3k17A1 ILE 166 HD13 -0.15 -0.01 -0.03 -0.04 0.88 0.65 3k17A1 ALA 167 H -0.08 0.27 -0.38 -0.55 8.40 7.66 3k17A1 ALA 167 HA 0.16 0.08 0.26 -0.75 4.34 4.09 3k17A1 ALA 167 HB3 -0.42 0.01 -0.01 -0.04 1.41 0.95 3k17A1 SER 168 H -0.20 0.32 -0.27 -0.55 8.46 7.76 3k17A1 SER 168 HA -0.09 0.12 0.20 -0.75 4.49 3.97 3k17A1 SER 168 HB2 -0.25 -0.07 -0.13 -0.04 3.95 3.46 3k17A1 SER 168 HB3 -0.22 -0.06 -0.05 -0.04 3.93 3.56 3k17A1 CYS 169 H -0.07 0.36 -0.34 -0.55 8.50 7.89 3k17A1 CYS 169 HA -0.05 0.12 0.20 -0.75 4.58 4.10 3k17A1 CYS 169 HB2 -0.03 0.07 -0.02 -0.04 2.97 2.94 3k17A1 CYS 169 HB3 -0.02 -0.05 0.01 -0.04 2.97 2.87 3k17A1 TYR 171 HA -0.01 -0.13 0.28 -0.75 4.56 3.95 3k17A1 TYR 171 HB2 -0.04 0.08 -0.03 -0.04 3.06 3.03 3k17A1 TYR 171 HB3 -0.02 -0.04 -0.09 -0.04 2.98 2.79 3k17A1 TYR 171 HD2 -0.02 0.09 0.03 -0.04 7.15 7.20 3k17A1 TYR 171 HE2 -0.05 -0.05 0.00 -0.04 6.85 6.71 3k17A1 GLY 172 H 0.06 0.57 -0.43 -0.55 8.43 8.08 3k17A1 GLY 172 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.74 3k17A1 GLY 172 HA3 0.04 -0.10 0.53 -0.51 4.01 3.96 3k17A1 GLY 173 H 0.03 0.54 0.28 -0.55 8.43 8.74 3k17A1 GLY 173 HA2 0.14 -0.06 0.37 -0.51 4.01 3.94 3k17A1 GLY 173 HA3 0.15 0.06 0.40 -0.51 4.01 4.10 3k17A1 TRP 174 H 0.39 0.19 0.25 -0.55 7.97 8.26 3k17A1 TRP 174 HA -0.01 0.24 1.07 -0.75 4.62 5.16 3k17A1 TRP 174 HB2 0.09 0.06 -0.07 -0.04 3.23 3.27 3k17A1 TRP 174 HB3 0.01 -0.00 -0.08 -0.04 3.23 3.12 3k17A1 TRP 174 HD1 0.09 -0.03 -0.03 -0.04 7.22 7.21 3k17A1 TRP 174 HE1 0.19 -0.05 -0.00 -0.04 10.20 10.29 3k17A1 TRP 174 HE3 0.17 0.02 -0.13 -0.04 7.59 7.61 3k17A1 TRP 174 HZ2 -0.21 -0.02 -0.05 -0.04 7.44 7.12 3k17A1 TRP 174 HZ3 0.26 -0.05 -0.13 -0.04 7.13 7.17 3k17A1 TRP 174 HH2 -1.14 -0.01 -0.09 -0.04 7.19 5.90 3k17A1 ILE 175 H -0.02 0.61 0.37 -0.55 8.25 8.67 3k17A1 ILE 175 HA -0.00 0.28 1.07 -0.75 4.18 4.77 3k17A1 ILE 175 HB -0.10 -0.01 -0.16 -0.04 1.89 1.58 3k17A1 ILE 175 HG12 -0.11 0.07 -0.17 -0.04 1.49 1.24 3k17A1 ILE 175 HG13 -0.09 -0.18 -0.26 -0.04 1.21 0.64 3k17A1 ILE 175 HG23 -0.02 0.03 -0.42 -0.04 0.93 0.48 3k17A1 ILE 175 HD13 -0.16 0.02 -0.34 -0.04 0.88 0.36 3k17A1 ALA 176 H -0.08 0.68 0.28 -0.55 8.40 8.74 3k17A1 ALA 176 HA -0.09 0.15 0.86 -0.75 4.34 4.50 3k17A1 ALA 176 HB3 -0.12 -0.02 0.05 -0.04 1.41 1.28 3k17A1 TYR 177 H 0.06 0.81 0.31 -0.55 8.29 8.92 3k17A1 TYR 177 HA -0.15 0.29 1.09 -0.75 4.56 5.04 3k17A1 TYR 177 HB2 -0.15 0.02 -0.08 -0.04 3.06 2.82 3k17A1 TYR 177 HB3 -0.06 -0.10 0.08 -0.04 2.98 2.86 3k17A1 TYR 177 HD2 -0.12 -0.02 -0.12 -0.04 7.15 6.86 3k17A1 TYR 177 HE2 -0.09 0.02 -0.19 -0.04 6.85 6.56 3k17A1 THR 178 H -0.53 0.79 0.32 -0.55 8.28 8.31 3k17A1 THR 178 HA -0.26 0.31 0.97 -0.75 4.39 4.66 3k17A1 THR 178 HB -0.21 -0.06 0.12 -0.04 4.32 4.12 3k17A1 THR 178 HG23 -0.12 0.04 -0.35 -0.04 1.22 0.75 3k17A1 THR 179 H -0.24 0.57 0.17 -0.55 8.28 8.23 3k17A1 THR 179 HA -0.32 -0.05 0.36 -0.75 4.39 3.61 3k17A1 THR 179 HB -0.06 -0.08 0.11 -0.04 4.32 4.25 3k17A1 THR 179 HG23 -0.26 0.09 -0.04 -0.04 1.22 0.97 3k17A1 PHE 180 H -0.08 0.04 0.20 -0.55 8.34 7.95 3k17A1 PHE 180 HA 0.07 0.44 0.84 -0.75 4.62 5.22 3k17A1 PHE 180 HB2 0.31 0.01 0.04 -0.04 3.15 3.48 3k17A1 PHE 180 HB3 0.43 0.04 0.11 -0.04 3.06 3.61 3k17A1 PHE 180 HD2 0.39 0.02 -0.40 -0.04 7.28 7.25 3k17A1 PHE 180 HE2 0.25 -0.04 -0.11 -0.04 7.38 7.43 3k17A1 PHE 180 HZ 0.17 -0.02 -0.15 -0.04 7.32 7.28 3k17A1 ASP 181 H 0.22 0.58 0.18 -0.55 8.40 8.84 3k17A1 ASP 181 HA 0.11 -0.01 0.54 -0.75 4.63 4.52 3k17A1 ASP 181 HB2 -0.01 0.15 0.19 -0.04 2.71 2.99 3k17A1 ASP 181 HB3 0.11 0.00 0.25 -0.04 2.70 3.02 3k17A1 GLN 182 H 0.07 0.29 0.29 -0.55 8.47 8.57 3k17A1 GLN 182 HA 0.35 0.10 0.30 -0.75 4.36 4.36 3k17A1 GLN 182 HB2 0.04 -0.11 0.18 -0.04 2.15 2.22 3k17A1 GLN 182 HB3 0.06 0.02 0.00 -0.04 2.02 2.06 3k17A1 GLN 182 HG2 -0.23 0.18 0.09 -0.04 2.40 2.40 3k17A1 GLN 182 HG3 -0.05 0.10 0.10 -0.04 2.39 2.50 3k17A1 GLN 182 HE21 -0.00 0.28 -0.01 -0.04 6.97 7.20 3k17A1 GLN 182 HE22 -0.04 0.28 0.05 -0.04 7.69 7.94 3k17A1 GLU 183 H 0.06 0.11 -0.04 -0.55 8.60 8.19 3k17A1 GLU 183 HA -0.17 0.08 0.41 -0.75 4.29 3.86 3k17A1 GLU 183 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3k17A1 GLU 183 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.92 3k17A1 GLU 183 HG2 -0.84 0.01 -0.00 -0.04 2.34 1.46 3k17A1 GLU 183 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 3k17A1 TRP 184 H 0.24 0.06 -0.36 -0.55 7.97 7.37 3k17A1 TRP 184 HA -0.02 0.02 0.36 -0.75 4.62 4.22 3k17A1 TRP 184 HB2 0.04 -0.10 0.10 -0.04 3.23 3.23 3k17A1 TRP 184 HB3 0.03 0.27 0.14 -0.04 3.23 3.63 3k17A1 TRP 184 HD1 0.09 -0.06 0.02 -0.04 7.22 7.23 3k17A1 TRP 184 HE1 0.16 -0.01 -0.00 -0.04 10.20 10.31 3k17A1 TRP 184 HE3 -0.21 0.02 -0.22 -0.04 7.59 7.14 3k17A1 TRP 184 HZ2 0.32 -0.01 -0.04 -0.04 7.44 7.67 3k17A1 TRP 184 HZ3 -0.71 0.03 -0.10 -0.04 7.13 6.31 3k17A1 TRP 184 HH2 -0.02 0.11 -0.16 -0.04 7.19 7.07 3k17A1 VAL 185 H 0.28 0.39 -0.22 -0.55 8.24 8.14 3k17A1 VAL 185 HA -0.04 0.09 0.40 -0.75 4.13 3.83 3k17A1 VAL 185 HB 0.08 0.07 0.11 -0.04 2.12 2.33 3k17A1 VAL 185 HG13 -0.44 -0.01 -0.22 -0.04 0.97 0.26 3k17A1 VAL 185 HG23 -0.58 0.03 -0.07 -0.04 0.95 0.29 3k17A1 LYS 186 H 0.01 0.58 0.04 -0.55 8.42 8.49 3k17A1 LYS 186 HA -0.01 0.04 0.35 -0.75 4.32 3.94 3k17A1 LYS 186 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.93 3k17A1 LYS 186 HB3 0.06 -0.02 -0.01 -0.04 1.79 1.77 3k17A1 LYS 186 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 3k17A1 LYS 186 HG3 0.06 0.10 0.06 -0.04 1.46 1.64 3k17A1 LYS 186 HD2 0.03 -0.07 -0.12 -0.04 1.69 1.50 3k17A1 LYS 186 HD3 0.04 -0.00 -0.05 -0.04 1.68 1.63 3k17A1 LYS 186 HE2 0.06 0.03 -0.10 -0.04 2.99 2.94 3k17A1 LYS 186 HE3 0.09 -0.02 -0.09 -0.04 2.99 2.92 3k17A1 HIS 187 H -0.07 0.54 -0.20 -0.55 8.41 8.14 3k17A1 HIS 187 HA 0.01 0.01 0.41 -0.75 4.63 4.30 3k17A1 HIS 187 HB2 -0.07 0.12 0.10 -0.04 3.26 3.37 3k17A1 HIS 187 HB3 0.05 -0.06 -0.01 -0.04 3.20 3.14 3k17A1 HIS 187 HD2 0.03 -0.04 -0.06 -0.04 6.97 6.84 3k17A1 HIS 187 HE1 0.06 -0.05 -0.04 -0.04 7.75 7.68 3k17A1 ARG 188 H -0.20 0.41 -0.23 -0.55 8.46 7.89 3k17A1 ARG 188 HA -1.07 -0.03 0.46 -0.75 4.34 2.95 3k17A1 ARG 188 HB2 -0.50 0.20 0.13 -0.04 1.90 1.69 3k17A1 ARG 188 HB3 -1.06 -0.07 0.04 -0.04 1.80 0.68 3k17A1 ARG 188 HG2 -1.14 -0.07 -0.00 -0.04 1.67 0.41 3k17A1 ARG 188 HG3 -0.61 -0.08 0.01 -0.04 1.67 0.94 3k17A1 ARG 188 HD2 -1.96 0.13 -0.02 -0.04 3.22 1.33 3k17A1 ARG 188 HD3 -1.18 -0.03 -0.03 -0.04 3.22 1.94 3k17A1 LEU 189 H -0.00 0.37 -0.42 -0.55 8.37 7.78 3k17A1 LEU 189 HA 0.20 0.05 0.38 -0.75 4.35 4.23 3k17A1 LEU 189 HB2 0.00 0.25 0.13 -0.04 1.64 1.97 3k17A1 LEU 189 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 3k17A1 LEU 189 HG -0.09 0.15 -0.08 -0.04 1.64 1.58 3k17A1 LEU 189 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 3k17A1 LEU 189 HD23 -0.20 -0.02 -0.03 -0.04 0.89 0.60 3k17A1 ALA 190 H -0.02 0.33 -0.34 -0.55 8.40 7.82 3k17A1 ALA 190 HA 0.01 0.10 0.57 -0.75 4.34 4.27 3k17A1 ALA 190 HB3 0.06 0.00 0.08 -0.04 1.41 1.50 3k17A1 TYR 191 H -0.28 0.21 -0.19 -0.55 8.29 7.49 3k17A1 TYR 191 HA -0.10 0.22 0.94 -0.75 4.56 4.86 3k17A1 TYR 191 HB2 -0.16 -0.05 0.13 -0.04 3.06 2.94 3k17A1 TYR 191 HB3 -0.12 -0.02 -0.18 -0.04 2.98 2.62 3k17A1 TYR 191 HD2 -0.23 0.00 -0.07 -0.04 7.15 6.81 3k17A1 TYR 191 HE2 -0.28 -0.03 -0.14 -0.04 6.85 6.36 3k17A1 LYS 192 H -0.40 0.63 0.13 -0.55 8.42 8.23 3k17A1 LYS 192 HA -0.46 0.10 0.96 -0.75 4.32 4.17 3k17A1 LYS 192 HB2 -0.95 0.13 0.03 -0.04 1.87 1.05 3k17A1 LYS 192 HB3 -0.83 -0.00 -0.01 -0.04 1.79 0.90 3k17A1 LYS 192 HG2 -1.62 -0.09 -0.15 -0.04 1.46 -0.45 3k17A1 LYS 192 HG3 -2.03 0.00 -0.04 -0.04 1.46 -0.65 3k17A1 LYS 192 HD2 -2.77 -0.01 -0.01 -0.04 1.69 -1.13 3k17A1 LYS 192 HD3 -0.93 0.08 0.01 -0.04 1.68 0.79 3k17A1 LYS 192 HE2 -0.48 -0.03 -0.07 -0.04 2.99 2.37 3k17A1 LYS 192 HE3 -1.58 0.01 -0.05 -0.04 2.99 1.34 3k17A1 SER 193 H -0.06 0.07 0.13 -0.55 8.46 8.05 3k17A1 SER 193 HA 0.09 0.20 0.53 -0.75 4.49 4.55 3k17A1 SER 193 HB2 0.10 0.01 0.15 -0.04 3.95 4.17 3k17A1 SER 193 HB3 0.06 0.09 0.11 -0.04 3.93 4.14 3k17A1 LEU 194 H 0.18 0.18 0.15 -0.55 8.37 8.33 3k17A1 LEU 194 HA 0.46 0.13 0.42 -0.75 4.35 4.60 3k17A1 LEU 194 HB2 0.18 0.03 0.10 -0.04 1.64 1.90 3k17A1 LEU 194 HB3 0.19 -0.01 0.06 -0.04 1.64 1.84 3k17A1 LEU 194 HG 0.29 0.04 -0.18 -0.04 1.64 1.74 3k17A1 LEU 194 HD13 0.14 -0.00 0.01 -0.04 0.93 1.04 3k17A1 LEU 194 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 3k17A1 GLU 195 H 0.20 0.02 -0.12 -0.55 8.60 8.15 3k17A1 GLU 195 HA 0.26 0.14 0.33 -0.75 4.29 4.26 3k17A1 GLU 195 HB2 0.10 0.01 0.08 -0.04 2.09 2.24 3k17A1 GLU 195 HB3 0.15 -0.09 0.02 -0.04 1.99 2.02 3k17A1 GLU 195 HG2 0.12 0.03 -0.19 -0.04 2.34 2.26 3k17A1 GLU 195 HG3 0.09 0.05 0.01 -0.04 2.34 2.46 3k17A1 TRP 196 H 0.34 -0.04 -0.47 -0.55 7.97 7.26 3k17A1 TRP 196 HA 0.06 0.07 0.38 -0.75 4.62 4.37 3k17A1 TRP 196 HB2 -0.04 -0.12 0.07 -0.04 3.23 3.10 3k17A1 TRP 196 HB3 -0.16 0.16 0.03 -0.04 3.23 3.22 3k17A1 TRP 196 HD1 -0.00 -0.03 -0.01 -0.04 7.22 7.14 3k17A1 TRP 196 HE1 0.02 -0.03 -0.03 -0.04 10.20 10.11 3k17A1 TRP 196 HE3 -0.94 0.09 -0.36 -0.04 7.59 6.34 3k17A1 TRP 196 HZ2 0.07 -0.04 -0.05 -0.04 7.44 7.38 3k17A1 TRP 196 HZ3 -1.10 0.01 -0.13 -0.04 7.13 5.87 3k17A1 TRP 196 HH2 -0.22 -0.02 -0.07 -0.04 7.19 6.85 3k17A1 PHE 197 H 0.50 0.24 -0.36 -0.55 8.34 8.17 3k17A1 PHE 197 HA 0.31 0.02 0.21 -0.75 4.62 4.40 3k17A1 PHE 197 HB2 0.29 0.11 0.13 -0.04 3.15 3.65 3k17A1 PHE 197 HB3 0.51 -0.04 0.05 -0.04 3.06 3.54 3k17A1 PHE 197 HD2 0.20 0.03 -0.14 -0.04 7.28 7.33 3k17A1 PHE 197 HE2 -0.25 0.02 -0.14 -0.04 7.38 6.98 3k17A1 PHE 197 HZ -0.28 0.01 -0.25 -0.04 7.32 6.75 3k17A1 LYS 199 HA -0.01 -0.13 0.25 -0.75 4.32 3.68 3k17A1 LYS 199 HB2 -0.09 0.03 0.04 -0.04 1.87 1.81 3k17A1 LYS 199 HB3 -0.04 -0.11 0.02 -0.04 1.79 1.62 3k17A1 LYS 199 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 3k17A1 LYS 199 HG3 0.08 0.15 0.11 -0.04 1.46 1.76 3k17A1 LYS 199 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 3k17A1 LYS 199 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 3k17A1 LYS 199 HE2 0.07 -0.02 0.00 -0.04 2.99 3.00 3k17A1 LYS 199 HE3 0.08 0.03 -0.00 -0.04 2.99 3.05 3k17A1 GLU 200 H -0.24 0.47 -0.95 -0.55 8.60 7.33 3k17A1 GLU 200 HA -0.21 0.04 0.66 -0.75 4.29 4.02 3k17A1 GLU 200 HB2 -1.57 0.03 0.01 -0.04 2.09 0.52 3k17A1 GLU 200 HB3 -0.55 -0.02 -0.01 -0.04 1.99 1.37 3k17A1 GLU 200 HG2 -0.37 -0.12 -0.09 -0.04 2.34 1.72 3k17A1 GLU 200 HG3 0.03 0.21 -0.14 -0.04 2.34 2.40 3k17A1 PRO 201 HA -0.01 0.05 0.50 -0.51 4.44 4.47 3k17A1 PRO 201 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.18 3k17A1 PRO 201 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 3k17A1 PRO 201 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 3k17A1 PRO 201 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 3k17A1 PRO 201 HD2 -0.04 0.01 0.24 -0.04 3.68 3.85 3k17A1 PRO 201 HD3 -0.04 0.21 0.20 -0.04 3.65 3.98 3k17A1 TRP 202 H 0.12 0.12 0.12 -0.55 7.97 7.79 3k17A1 TRP 202 HA -0.60 0.13 0.61 -0.75 4.62 4.01 3k17A1 TRP 202 HB2 -0.00 -0.03 0.08 -0.04 3.23 3.24 3k17A1 TRP 202 HB3 -0.04 -0.06 -0.08 -0.04 3.23 3.01 3k17A1 TRP 202 HD1 0.13 0.14 -0.37 -0.04 7.22 7.07 3k17A1 TRP 202 HE1 0.39 0.25 0.05 -0.04 10.20 10.85 3k17A1 TRP 202 HE3 -0.39 -0.05 -0.05 -0.04 7.59 7.06 3k17A1 TRP 202 HZ2 -0.11 0.01 -0.02 -0.04 7.44 7.27 3k17A1 TRP 202 HZ3 -0.86 -0.08 -0.08 -0.04 7.13 6.07 3k17A1 TRP 202 HH2 -0.36 0.01 0.01 -0.04 7.19 6.82 3k17A1 PRO 203 HA -0.16 0.16 0.25 -0.51 4.44 4.19 3k17A1 PRO 203 HB2 -0.24 -0.04 0.14 -0.04 2.28 2.10 3k17A1 PRO 203 HB3 -0.31 0.04 0.09 -0.04 2.02 1.80 3k17A1 PRO 203 HG2 -0.90 -0.11 0.15 -0.04 2.03 1.12 3k17A1 PRO 203 HG3 -1.47 0.02 0.09 -0.04 2.03 0.63 3k17A1 PRO 203 HD2 -2.37 0.07 0.22 -0.04 3.68 1.56 3k17A1 PRO 203 HD3 -1.02 0.26 0.15 -0.04 3.65 3.00 3k17A1 LEU 205 HA 0.01 0.15 0.31 -0.75 4.35 4.06 3k17A1 LEU 205 HB2 0.42 -0.12 -0.05 -0.04 1.64 1.84 3k17A1 LEU 205 HB3 0.14 0.10 -0.02 -0.04 1.64 1.81 3k17A1 LEU 205 HG -0.05 -0.03 -0.36 -0.04 1.64 1.16 3k17A1 LEU 205 HD13 0.20 0.01 -0.02 -0.04 0.93 1.08 3k17A1 LEU 205 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.83 3k17A1 GLN 206 H -0.23 0.41 0.21 -0.55 8.47 8.32 3k17A1 GLN 206 HA -0.11 0.10 0.60 -0.75 4.36 4.20 3k17A1 GLN 206 HB2 -0.09 0.12 -0.18 -0.04 2.15 1.96 3k17A1 GLN 206 HB3 -0.13 -0.08 0.01 -0.04 2.02 1.78 3k17A1 GLN 206 HG2 -0.09 -0.03 -0.20 -0.04 2.40 2.04 3k17A1 GLN 206 HG3 -0.07 0.04 0.06 -0.04 2.39 2.38 3k17A1 GLN 206 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 3k17A1 GLN 206 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.47 3k17A1 ILE 207 H -0.16 0.25 0.08 -0.55 8.25 7.87 3k17A1 ILE 207 HA -0.20 0.20 1.01 -0.75 4.18 4.44 3k17A1 ILE 207 HB -0.51 0.01 0.15 -0.04 1.89 1.51 3k17A1 ILE 207 HG12 -0.22 0.00 -0.17 -0.04 1.49 1.06 3k17A1 ILE 207 HG13 -0.35 -0.09 -0.35 -0.04 1.21 0.38 3k17A1 ILE 207 HG23 -0.94 0.01 -0.15 -0.04 0.93 -0.19 3k17A1 ILE 207 HD13 -1.01 0.02 -0.07 -0.04 0.88 -0.22 3k17A1 GLU 208 H -0.11 0.65 0.23 -0.55 8.60 8.83 3k17A1 GLU 208 HA -0.03 0.16 1.00 -0.75 4.29 4.66 3k17A1 GLU 208 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 3k17A1 GLU 208 HB3 -0.04 -0.07 0.14 -0.04 1.99 1.98 3k17A1 GLU 208 HG2 0.04 0.23 -0.34 -0.04 2.34 2.23 3k17A1 GLU 208 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 3k17A1 THR 209 H 0.03 0.14 0.20 -0.55 8.28 8.09 3k17A1 THR 209 HA 0.06 0.22 0.64 -0.75 4.39 4.56 3k17A1 THR 209 HB 0.06 -0.08 0.17 -0.04 4.32 4.43 3k17A1 THR 209 HG23 0.10 0.00 -0.07 -0.04 1.22 1.21 3k17A1 LEU 210 H 0.12 0.85 0.37 -0.55 8.37 9.16 3k17A1 LEU 210 HA 0.10 0.16 0.87 -0.75 4.35 4.73 3k17A1 LEU 210 HB2 0.09 -0.04 -0.27 -0.04 1.64 1.38 3k17A1 LEU 210 HB3 0.10 0.00 -0.03 -0.04 1.64 1.67 3k17A1 LEU 210 HG -0.08 0.08 -0.31 -0.04 1.64 1.29 3k17A1 LEU 210 HD13 -0.69 -0.02 -0.27 -0.04 0.93 -0.09 3k17A1 LEU 210 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.70 3k17A1 GLU 211 H 0.17 0.15 0.08 -0.55 8.60 8.46 3k17A1 GLU 211 HA 0.04 0.09 0.72 -0.75 4.29 4.38 3k17A1 GLU 211 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 3k17A1 GLU 211 HB3 -0.03 0.05 -0.00 -0.04 1.99 1.97 3k17A1 GLU 211 HG2 0.06 -0.03 -0.11 -0.04 2.34 2.22 3k17A1 GLU 211 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 3k17A1 GLU 212 H -0.10 0.09 0.15 -0.55 8.60 8.20 3k17A1 GLU 212 HA -1.29 0.05 0.40 -0.75 4.29 2.70 3k17A1 GLU 212 HB2 -0.09 -0.04 0.15 -0.04 2.09 2.07 3k17A1 GLU 212 HB3 -0.12 -0.03 0.11 -0.04 1.99 1.91 3k17A1 GLU 212 HG2 -0.20 0.31 -0.11 -0.04 2.34 2.31 3k17A1 GLU 212 HG3 -0.28 -0.05 0.04 -0.04 2.34 2.01 3k17A1 PRO 213 HA -0.46 0.04 0.46 -0.51 4.44 3.96 3k17A1 PRO 213 HB2 -0.39 0.09 -0.05 -0.04 2.28 1.89 3k17A1 PRO 213 HB3 -0.71 -0.05 0.05 -0.04 2.02 1.26 3k17A1 PRO 213 HG2 -0.98 -0.02 -0.00 -0.04 2.03 0.99 3k17A1 PRO 213 HG3 -1.73 0.08 0.03 -0.04 2.03 0.37 3k17A1 PRO 213 HD2 -1.50 0.06 0.14 -0.04 3.68 2.34 3k17A1 PRO 213 HD3 -1.42 0.15 0.20 -0.04 3.65 2.53 3k17A1 VAL 214 H -0.22 0.05 0.15 -0.55 8.24 7.67 3k17A1 VAL 214 HA -0.06 0.10 0.46 -0.75 4.13 3.89 3k17A1 VAL 214 HB -0.09 -0.03 0.13 -0.04 2.12 2.10 3k17A1 VAL 214 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 3k17A1 VAL 214 HG23 -0.08 0.01 0.07 -0.04 0.95 0.90 3k17A1 PRO 215 HA 0.11 0.07 0.41 -0.51 4.44 4.52 3k17A1 PRO 215 HB2 0.20 -0.00 -0.08 -0.04 2.28 2.35 3k17A1 PRO 215 HB3 0.28 0.06 -0.10 -0.04 2.02 2.22 3k17A1 PRO 215 HG2 -0.40 0.00 0.00 -0.04 2.03 1.59 3k17A1 PRO 215 HG3 -0.06 0.03 0.03 -0.04 2.03 1.98 3k17A1 PRO 215 HD2 -0.27 0.05 -0.04 -0.04 3.68 3.38 3k17A1 PRO 215 HD3 -0.19 -0.01 0.17 -0.04 3.65 3.59 3k17A1 THR 216 H 0.15 0.15 0.13 -0.55 8.28 8.16 3k17A1 THR 216 HA 0.21 0.10 0.39 -0.75 4.39 4.34 3k17A1 THR 216 HB 0.09 -0.09 0.00 -0.04 4.32 4.29 3k17A1 THR 216 HG23 0.12 0.01 -0.16 -0.04 1.22 1.14 3k17A1 PHE 217 H 0.37 0.15 0.18 -0.55 8.34 8.49 3k17A1 PHE 217 HA -0.19 0.32 0.93 -0.75 4.62 4.92 3k17A1 PHE 217 HB2 0.18 0.08 0.04 -0.04 3.15 3.41 3k17A1 PHE 217 HB3 -0.03 -0.07 0.10 -0.04 3.06 3.02 3k17A1 PHE 217 HD2 -1.75 -0.01 -0.15 -0.04 7.28 5.33 3k17A1 PHE 217 HE2 -0.58 -0.03 -0.16 -0.04 7.38 6.57 3k17A1 PHE 217 HZ -0.24 -0.00 -0.15 -0.04 7.32 6.88 3k17A1 SER 218 H -0.44 0.74 0.34 -0.55 8.46 8.55 3k17A1 SER 218 HA 0.01 0.16 0.97 -0.75 4.49 4.87 3k17A1 SER 218 HB2 -0.15 -0.01 -0.02 -0.04 3.95 3.73 3k17A1 SER 218 HB3 -0.11 -0.00 -0.12 -0.04 3.93 3.65 3k17A1 VAL 219 H 0.15 0.21 0.13 -0.55 8.24 8.18 3k17A1 VAL 219 HA -0.15 0.26 1.06 -0.75 4.13 4.54 3k17A1 VAL 219 HB -0.02 0.18 0.14 -0.04 2.12 2.38 3k17A1 VAL 219 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 3k17A1 VAL 219 HG23 -0.22 -0.00 -0.20 -0.04 0.95 0.48 3k17A1 GLY 220 H -0.19 0.69 0.25 -0.55 8.43 8.63 3k17A1 GLY 220 HA2 0.10 0.25 0.90 -0.51 4.01 4.75 3k17A1 GLY 220 HA3 -0.58 -0.01 0.15 -0.51 4.01 3.07 3k17A1 TRP 221 H 0.18 0.81 0.21 -0.55 7.97 8.63 3k17A1 TRP 221 HA -0.10 0.10 0.67 -0.75 4.62 4.55 3k17A1 TRP 221 HB2 -0.14 0.04 0.03 -0.04 3.23 3.13 3k17A1 TRP 221 HB3 -0.01 0.03 0.18 -0.04 3.23 3.40 3k17A1 TRP 221 HD1 0.05 0.10 -0.16 -0.04 7.22 7.17 3k17A1 TRP 221 HE1 0.08 0.08 -0.07 -0.04 10.20 10.25 3k17A1 TRP 221 HE3 0.16 0.06 -0.00 -0.04 7.59 7.76 3k17A1 TRP 221 HZ2 -0.01 0.04 -0.23 -0.04 7.44 7.20 3k17A1 TRP 221 HZ3 0.08 0.02 0.00 -0.04 7.13 7.19 3k17A1 TRP 221 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.06 3k17A1 THR 222 H -0.23 0.71 0.26 -0.55 8.28 8.47 3k17A1 THR 222 HA -0.30 0.13 0.38 -0.75 4.39 3.84 3k17A1 THR 222 HB -0.24 -0.06 0.04 -0.04 4.32 4.02 3k17A1 THR 222 HG23 -0.20 0.02 -0.11 -0.04 1.22 0.89 3k17A1 GLY 223 H -2.21 0.02 -0.39 -0.55 8.43 5.31 3k17A1 GLY 223 HA2 -3.31 -0.04 0.21 -0.51 4.01 0.35 3k17A1 GLY 223 HA3 -1.01 0.18 0.35 -0.51 4.01 3.01 3k17A1 THR 224 H -0.57 0.01 -0.32 -0.55 8.28 6.84 3k17A1 THR 224 HA -0.16 0.28 0.97 -0.75 4.39 4.72 3k17A1 THR 224 HB -0.15 -0.20 0.16 -0.04 4.32 4.10 3k17A1 THR 224 HG23 -0.07 0.05 0.02 -0.04 1.22 1.18 3k17A1 PRO 225 HA 0.15 0.03 0.55 -0.51 4.44 4.66 3k17A1 PRO 225 HB2 0.06 0.03 0.02 -0.04 2.28 2.34 3k17A1 PRO 225 HB3 0.10 -0.03 0.09 -0.04 2.02 2.13 3k17A1 PRO 225 HG2 0.11 0.05 0.03 -0.04 2.03 2.18 3k17A1 PRO 225 HG3 0.26 0.04 -0.04 -0.04 2.03 2.25 3k17A1 PRO 225 HD2 0.00 0.13 0.19 -0.04 3.68 3.97 3k17A1 PRO 225 HD3 -0.01 0.27 -0.17 -0.04 3.65 3.70 3k17A1 VAL 226 H 0.08 0.11 0.16 -0.55 8.24 8.04 3k17A1 VAL 226 HA 0.03 0.32 1.02 -0.75 4.13 4.74 3k17A1 VAL 226 HB 0.05 -0.12 0.05 -0.04 2.12 2.06 3k17A1 VAL 226 HG13 0.03 0.00 -0.31 -0.04 0.97 0.65 3k17A1 VAL 226 HG23 0.03 0.12 -0.47 -0.04 0.95 0.59 3k17A1 SER 227 H 0.02 0.30 0.02 -0.55 8.46 8.26 3k17A1 SER 227 HA 0.03 0.12 0.66 -0.75 4.49 4.55 3k17A1 SER 227 HB2 0.02 -0.03 0.14 -0.04 3.95 4.05 3k17A1 SER 227 HB3 0.02 0.09 0.08 -0.04 3.93 4.08 3k17A1 THR 228 H 0.03 0.40 -0.12 -0.55 8.28 8.05 3k17A1 THR 228 HA 0.03 0.07 0.24 -0.75 4.39 3.98 3k17A1 THR 228 HB 0.03 -0.00 0.08 -0.04 4.32 4.39 3k17A1 THR 228 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 3k17A1 GLY 229 H 0.03 0.10 -0.25 -0.55 8.43 7.77 3k17A1 GLY 229 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 3k17A1 GLY 229 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 3k17A1 LYS 230 H 0.02 0.24 -0.13 -0.55 8.42 8.00 3k17A1 LYS 230 HA 0.02 0.04 0.36 -0.75 4.32 3.99 3k17A1 LYS 230 HB2 0.02 -0.02 0.15 -0.04 1.87 1.97 3k17A1 LYS 230 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 3k17A1 LYS 230 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 3k17A1 LYS 230 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 3k17A1 LYS 230 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 3k17A1 LYS 230 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3k17A1 LYS 230 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3k17A1 LYS 230 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 3k17A1 LEU 231 H 0.04 0.24 -0.16 -0.55 8.37 7.95 3k17A1 LEU 231 HA 0.04 0.07 0.45 -0.75 4.35 4.15 3k17A1 LEU 231 HB2 0.08 0.03 0.10 -0.04 1.64 1.80 3k17A1 LEU 231 HB3 0.16 0.01 -0.08 -0.04 1.64 1.68 3k17A1 LEU 231 HG 0.02 -0.03 -0.10 -0.04 1.64 1.49 3k17A1 LEU 231 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.78 3k17A1 LEU 231 HD23 0.07 0.02 -0.24 -0.04 0.89 0.70 3k17A1 VAL 232 H 0.07 0.60 0.00 -0.55 8.24 8.36 3k17A1 VAL 232 HA 0.19 0.00 0.42 -0.75 4.13 3.99 3k17A1 VAL 232 HB 0.05 0.09 0.06 -0.04 2.12 2.27 3k17A1 VAL 232 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 3k17A1 VAL 232 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 3k17A1 SER 233 H 0.05 0.75 -0.04 -0.55 8.46 8.68 3k17A1 SER 233 HA 0.07 0.01 0.40 -0.75 4.49 4.21 3k17A1 SER 233 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 3k17A1 SER 233 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 3k17A1 GLN 234 H 0.05 0.44 -0.26 -0.55 8.47 8.16 3k17A1 GLN 234 HA 0.04 0.02 0.45 -0.75 4.36 4.11 3k17A1 GLN 234 HB2 0.01 0.07 0.18 -0.04 2.15 2.37 3k17A1 GLN 234 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 3k17A1 GLN 234 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 3k17A1 GLN 234 HG3 0.02 0.38 0.20 -0.04 2.39 2.95 3k17A1 GLN 234 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 3k17A1 GLN 234 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 3k17A1 ILE 235 H 0.07 0.53 -0.11 -0.55 8.25 8.19 3k17A1 ILE 235 HA 0.04 0.04 0.42 -0.75 4.18 3.94 3k17A1 ILE 235 HB 0.17 0.08 0.16 -0.04 1.89 2.25 3k17A1 ILE 235 HG12 -0.02 0.27 0.08 -0.04 1.49 1.78 3k17A1 ILE 235 HG13 -0.26 -0.08 -0.03 -0.04 1.21 0.79 3k17A1 ILE 235 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.89 3k17A1 ILE 235 HD13 -0.31 -0.01 -0.08 -0.04 0.88 0.44 3k17A1 HIS 236 H 0.16 0.65 -0.06 -0.55 8.41 8.61 3k17A1 HIS 236 HA -0.09 -0.00 0.40 -0.75 4.63 4.18 3k17A1 HIS 236 HB2 0.01 0.00 0.10 -0.04 3.26 3.34 3k17A1 HIS 236 HB3 0.00 0.10 0.12 -0.04 3.20 3.39 3k17A1 HIS 236 HD2 -0.01 0.02 -0.12 -0.04 6.97 6.82 3k17A1 HIS 236 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3k17A1 ALA 237 H 0.07 0.52 -0.27 -0.55 8.40 8.17 3k17A1 ALA 237 HA -0.09 0.01 0.46 -0.75 4.34 3.96 3k17A1 ALA 237 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 3k17A1 PHE 238 H 0.11 0.52 -0.13 -0.55 8.34 8.28 3k17A1 PHE 238 HA -0.07 0.02 0.40 -0.75 4.62 4.22 3k17A1 PHE 238 HB2 -0.06 0.10 0.15 -0.04 3.15 3.30 3k17A1 PHE 238 HB3 -0.10 0.15 0.22 -0.04 3.06 3.29 3k17A1 PHE 238 HD2 0.00 0.05 -0.05 -0.04 7.28 7.24 3k17A1 PHE 238 HE2 0.07 0.01 -0.16 -0.04 7.38 7.25 3k17A1 PHE 238 HZ 0.04 -0.09 -0.11 -0.04 7.32 7.12 3k17A1 LYS 239 H -0.24 0.55 -0.30 -0.55 8.42 7.88 3k17A1 LYS 239 HA -0.57 -0.04 0.30 -0.75 4.32 3.26 3k17A1 LYS 239 HB2 -1.06 -0.02 0.10 -0.04 1.87 0.84 3k17A1 LYS 239 HB3 -0.54 0.35 0.16 -0.04 1.79 1.71 3k17A1 LYS 239 HG2 -0.32 -0.00 -0.19 -0.04 1.46 0.91 3k17A1 LYS 239 HG3 -0.59 -0.08 0.03 -0.04 1.46 0.78 3k17A1 LYS 239 HD2 -0.43 -0.03 -0.01 -0.04 1.69 1.17 3k17A1 LYS 239 HD3 -0.30 0.04 -0.00 -0.04 1.68 1.38 3k17A1 LYS 239 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 3k17A1 LYS 239 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.03 3k17A1 GLN 240 H -0.28 0.37 -0.39 -0.55 8.47 7.62 3k17A1 GLN 240 HA -0.17 0.04 0.60 -0.75 4.36 4.08 3k17A1 GLN 240 HB2 -0.13 0.10 0.09 -0.04 2.15 2.17 3k17A1 GLN 240 HB3 -0.11 -0.07 0.08 -0.04 2.02 1.88 3k17A1 GLN 240 HG2 -0.38 0.32 0.16 -0.04 2.40 2.46 3k17A1 GLN 240 HG3 -0.19 -0.06 0.02 -0.04 2.39 2.12 3k17A1 GLN 240 HE21 -0.17 -0.04 -0.03 -0.04 6.97 6.68 3k17A1 GLN 240 HE22 -0.80 0.04 -0.03 -0.04 7.69 6.86 3k17A1 GLU 241 H -0.18 0.53 -0.01 -0.55 8.60 8.39 3k17A1 GLU 241 HA -0.08 0.04 0.59 -0.75 4.29 4.08 3k17A1 GLU 241 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 3k17A1 GLU 241 HB3 -0.06 0.06 0.13 -0.04 1.99 2.08 3k17A1 GLU 241 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 3k17A1 GLU 241 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.20 3k17A1 ASP 242 H -0.36 0.36 -0.49 -0.55 8.40 7.37 3k17A1 ASP 242 HA -0.16 0.02 0.55 -0.75 4.63 4.28 3k17A1 ASP 242 HB2 -0.23 0.17 -0.27 -0.04 2.71 2.34 3k17A1 ASP 242 HB3 -1.06 0.02 0.11 -0.04 2.70 1.74 3k17A1 SER 243 H -0.11 0.23 0.05 -0.55 8.46 8.08 3k17A1 SER 243 HA -0.04 0.18 0.52 -0.75 4.49 4.40 3k17A1 SER 243 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 3k17A1 SER 243 HB3 -0.05 0.17 0.17 -0.04 3.93 4.18 3k17A1 LYS 244 H -0.03 0.10 -0.15 -0.55 8.42 7.78 3k17A1 LYS 244 HA 0.04 0.12 0.45 -0.75 4.32 4.17 3k17A1 LYS 244 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 3k17A1 LYS 244 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 3k17A1 LYS 244 HG2 0.02 0.01 -0.22 -0.04 1.46 1.23 3k17A1 LYS 244 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 3k17A1 LYS 244 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3k17A1 LYS 244 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3k17A1 LYS 244 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3k17A1 LYS 244 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 3k17A1 ASN 245 H 0.01 0.14 -0.13 -0.55 8.53 8.01 3k17A1 ASN 245 HA 0.16 0.07 0.46 -0.75 4.76 4.70 3k17A1 ASN 245 HB2 0.14 0.11 0.10 -0.04 2.88 3.19 3k17A1 ASN 245 HB3 0.41 0.02 -0.03 -0.04 2.79 3.14 3k17A1 ASN 245 HD21 0.10 0.01 0.01 -0.04 7.03 7.11 3k17A1 ASN 245 HD22 0.24 0.08 0.01 -0.04 7.74 8.03 3k17A1 TYR 246 H 0.06 0.52 -0.14 -0.55 8.29 8.18 3k17A1 TYR 246 HA 0.33 0.02 0.39 -0.75 4.56 4.54 3k17A1 TYR 246 HB2 -0.20 0.11 0.05 -0.04 3.06 2.97 3k17A1 TYR 246 HB3 -0.05 0.08 0.14 -0.04 2.98 3.11 3k17A1 TYR 246 HD2 0.17 0.02 -0.04 -0.04 7.15 7.26 3k17A1 TYR 246 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.87 3k17A1 GLN 247 H 0.14 0.56 -0.24 -0.55 8.47 8.39 3k17A1 GLN 247 HA -0.02 -0.00 0.46 -0.75 4.36 4.04 3k17A1 GLN 247 HB2 0.09 0.11 0.18 -0.04 2.15 2.49 3k17A1 GLN 247 HB3 0.08 0.09 0.15 -0.04 2.02 2.30 3k17A1 GLN 247 HG2 0.05 -0.01 0.02 -0.04 2.40 2.42 3k17A1 GLN 247 HG3 0.04 -0.04 -0.06 -0.04 2.39 2.29 3k17A1 GLN 247 HE21 0.07 0.01 0.02 -0.04 6.97 7.03 3k17A1 GLN 247 HE22 0.08 0.03 0.04 -0.04 7.69 7.80 3k17A1 HIS 248 H 0.19 0.39 -0.32 -0.55 8.41 8.12 3k17A1 HIS 248 HA 0.02 0.00 0.45 -0.75 4.63 4.35 3k17A1 HIS 248 HB2 0.05 0.02 0.14 -0.04 3.26 3.43 3k17A1 HIS 248 HB3 0.10 0.19 0.21 -0.04 3.20 3.66 3k17A1 HIS 248 HD2 0.09 0.01 -0.07 -0.04 6.97 6.95 3k17A1 HIS 248 HE1 0.03 -0.00 0.00 -0.04 7.75 7.73 3k17A1 PHE 249 H 0.22 0.49 -0.17 -0.55 8.34 8.33 3k17A1 PHE 249 HA -0.14 -0.01 0.44 -0.75 4.62 4.15 3k17A1 PHE 249 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 3k17A1 PHE 249 HB3 -0.16 0.27 0.26 -0.04 3.06 3.39 3k17A1 PHE 249 HD2 -0.24 0.03 0.00 -0.04 7.28 7.04 3k17A1 PHE 249 HE2 0.02 -0.05 -0.13 -0.04 7.38 7.17 3k17A1 PHE 249 HZ 0.09 0.16 0.06 -0.04 7.32 7.59 3k17A1 LEU 250 H -0.22 0.55 -0.04 -0.55 8.37 8.11 3k17A1 LEU 250 HA -0.55 -0.02 0.40 -0.75 4.35 3.42 3k17A1 LEU 250 HB2 -0.13 0.08 0.21 -0.04 1.64 1.75 3k17A1 LEU 250 HB3 -0.01 0.01 0.01 -0.04 1.64 1.60 3k17A1 LEU 250 HG -0.65 0.15 0.06 -0.04 1.64 1.16 3k17A1 LEU 250 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 3k17A1 LEU 250 HD23 -0.37 -0.01 0.04 -0.04 0.89 0.52 3k17A1 THR 251 H -0.10 0.70 -0.02 -0.55 8.28 8.32 3k17A1 THR 251 HA -0.07 0.01 0.39 -0.75 4.39 3.97 3k17A1 THR 251 HB -0.06 0.05 0.17 -0.04 4.32 4.44 3k17A1 THR 251 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 3k17A1 ARG 252 H -0.24 0.65 -0.17 -0.55 8.46 8.15 3k17A1 ARG 252 HA -0.13 -0.03 0.45 -0.75 4.34 3.88 3k17A1 ARG 252 HB2 -0.47 0.10 0.18 -0.04 1.90 1.68 3k17A1 ARG 252 HB3 -0.24 0.11 0.20 -0.04 1.80 1.83 3k17A1 ARG 252 HG2 -0.09 -0.05 0.02 -0.04 1.67 1.51 3k17A1 ARG 252 HG3 -0.08 -0.05 -0.02 -0.04 1.67 1.48 3k17A1 ARG 252 HD2 -0.09 -0.00 0.06 -0.04 3.22 3.15 3k17A1 ARG 252 HD3 -0.09 -0.01 0.03 -0.04 3.22 3.10 3k17A1 ASN 253 H -0.34 0.69 -0.07 -0.55 8.53 8.26 3k17A1 ASN 253 HA -0.15 -0.08 0.46 -0.75 4.76 4.23 3k17A1 ASN 253 HB2 -0.69 -0.06 0.12 -0.04 2.88 2.22 3k17A1 ASN 253 HB3 -0.44 0.16 0.27 -0.04 2.79 2.74 3k17A1 ASN 253 HD21 -0.01 0.05 -0.07 -0.04 7.03 6.96 3k17A1 ASN 253 HD22 -0.05 0.11 -0.24 -0.04 7.74 7.52 3k17A1 ASN 254 H -0.14 0.64 -0.06 -0.55 8.53 8.42 3k17A1 ASN 254 HA -0.09 0.01 0.43 -0.75 4.76 4.36 3k17A1 ASN 254 HB2 -0.10 0.10 0.14 -0.04 2.88 2.98 3k17A1 ASN 254 HB3 -0.12 -0.04 0.06 -0.04 2.79 2.65 3k17A1 ASN 254 HD21 0.04 -0.09 -0.13 -0.04 7.03 6.81 3k17A1 ASN 254 HD22 -0.07 -0.05 -0.13 -0.04 7.74 7.45 3k17A1 GLU 255 H -0.08 0.37 -0.23 -0.55 8.60 8.12 3k17A1 GLU 255 HA -0.04 0.01 0.47 -0.75 4.29 3.97 3k17A1 GLU 255 HB2 -0.04 0.09 0.17 -0.04 2.09 2.27 3k17A1 GLU 255 HB3 -0.03 -0.10 0.05 -0.04 1.99 1.88 3k17A1 GLU 255 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 3k17A1 GLU 255 HG3 -0.06 0.42 0.16 -0.04 2.34 2.81 3k17A1 ILE 256 H -0.05 0.46 -0.08 -0.55 8.25 8.03 3k17A1 ILE 256 HA -0.01 -0.04 0.28 -0.75 4.18 3.66 3k17A1 ILE 256 HB -0.02 0.17 0.22 -0.04 1.89 2.22 3k17A1 ILE 256 HG12 0.00 -0.08 0.04 -0.04 1.49 1.41 3k17A1 ILE 256 HG13 -0.03 0.24 0.12 -0.04 1.21 1.50 3k17A1 ILE 256 HG23 0.03 -0.05 0.15 -0.04 0.93 1.02 3k17A1 ILE 256 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.65 3k17A1 LYS 258 HA -0.04 -0.08 0.33 -0.75 4.32 3.77 3k17A1 LYS 258 HB2 -0.04 0.12 0.18 -0.04 1.87 2.09 3k17A1 LYS 258 HB3 -0.03 0.13 0.11 -0.04 1.79 1.96 3k17A1 LYS 258 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.21 3k17A1 LYS 258 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.40 3k17A1 LYS 258 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 3k17A1 LYS 258 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3k17A1 LYS 258 HE2 -0.04 0.12 0.03 -0.04 2.99 3.06 3k17A1 LYS 258 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3k17A1 GLN 259 H -0.02 0.55 -0.89 -0.55 8.47 7.56 3k17A1 GLN 259 HA -0.01 -0.02 0.45 -0.75 4.36 4.02 3k17A1 GLN 259 HB2 -0.00 0.20 0.23 -0.04 2.15 2.54 3k17A1 GLN 259 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.92 3k17A1 GLN 259 HG2 -0.01 -0.09 0.02 -0.04 2.40 2.29 3k17A1 GLN 259 HG3 -0.01 0.17 0.02 -0.04 2.39 2.53 3k17A1 GLN 259 HE21 -0.00 -0.06 -0.09 -0.04 6.97 6.78 3k17A1 GLN 259 HE22 -0.01 0.07 -0.13 -0.04 7.69 7.58 3k17A1 ILE 260 H 0.01 0.80 0.30 -0.55 8.25 8.81 3k17A1 ILE 260 HA 0.03 0.01 0.37 -0.75 4.18 3.84 3k17A1 ILE 260 HB 0.06 0.06 0.10 -0.04 1.89 2.08 3k17A1 ILE 260 HG12 0.30 -0.01 -0.14 -0.04 1.49 1.60 3k17A1 ILE 260 HG13 0.11 -0.03 0.04 -0.04 1.21 1.29 3k17A1 ILE 260 HG23 0.03 0.03 -0.23 -0.04 0.93 0.71 3k17A1 ILE 260 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.93 3k17A1 ILE 261 H -0.04 0.25 -0.40 -0.55 8.25 7.51 3k17A1 ILE 261 HA -0.16 0.03 0.35 -0.75 4.18 3.65 3k17A1 ILE 261 HB -0.11 0.18 0.06 -0.04 1.89 1.99 3k17A1 ILE 261 HG12 -0.19 -0.03 -0.08 -0.04 1.49 1.15 3k17A1 ILE 261 HG13 -0.09 -0.03 -0.12 -0.04 1.21 0.93 3k17A1 ILE 261 HG23 -0.39 -0.00 -0.13 -0.04 0.93 0.37 3k17A1 ILE 261 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.69 3k17A1 GLN 262 H -0.04 0.49 -0.21 -0.55 8.47 8.16 3k17A1 GLN 262 HA 0.02 0.00 0.43 -0.75 4.36 4.06 3k17A1 GLN 262 HB2 -0.00 0.08 0.15 -0.04 2.15 2.35 3k17A1 GLN 262 HB3 -0.01 0.22 0.25 -0.04 2.02 2.44 3k17A1 GLN 262 HG2 0.00 -0.08 -0.18 -0.04 2.40 2.10 3k17A1 GLN 262 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 3k17A1 GLN 262 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3k17A1 GLN 262 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.54 3k17A1 ALA 263 H -0.02 0.67 -0.08 -0.55 8.40 8.43 3k17A1 ALA 263 HA -0.08 -0.12 0.33 -0.75 4.34 3.71 3k17A1 ALA 263 HB3 -0.11 0.05 -0.04 -0.04 1.41 1.26 3k17A1 PHE 264 H 0.13 0.50 -0.34 -0.55 8.34 8.08 3k17A1 PHE 264 HA -0.16 0.02 0.44 -0.75 4.62 4.16 3k17A1 PHE 264 HB2 -0.19 0.10 0.18 -0.04 3.15 3.20 3k17A1 PHE 264 HB3 -0.11 -0.03 -0.03 -0.04 3.06 2.84 3k17A1 PHE 264 HD2 -0.13 0.15 -0.03 -0.04 7.28 7.24 3k17A1 PHE 264 HE2 -0.20 -0.02 -0.11 -0.04 7.38 7.00 3k17A1 PHE 264 HZ 0.19 -0.04 -0.10 -0.04 7.32 7.33 3k17A1 HIS 265 H 0.01 0.64 0.03 -0.55 8.41 8.54 3k17A1 HIS 265 HA 0.03 0.00 0.42 -0.75 4.63 4.32 3k17A1 HIS 265 HB2 0.01 0.07 0.22 -0.04 3.26 3.52 3k17A1 HIS 265 HB3 0.00 -0.06 0.02 -0.04 3.20 3.12 3k17A1 HIS 265 HD2 0.03 -0.03 -0.00 -0.04 6.97 6.92 3k17A1 HIS 265 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 3k17A1 THR 266 H 0.05 0.66 -0.17 -0.55 8.28 8.27 3k17A1 THR 266 HA 0.01 0.19 0.79 -0.75 4.39 4.62 3k17A1 THR 266 HB -0.01 -0.06 0.10 -0.04 4.32 4.30 3k17A1 THR 266 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 3k17A1 LYS 267 H -0.07 0.37 -0.41 -0.55 8.42 7.76 3k17A1 LYS 267 HA -0.21 0.05 0.34 -0.75 4.32 3.75 3k17A1 LYS 267 HB2 -0.08 0.14 0.09 -0.04 1.87 1.97 3k17A1 LYS 267 HB3 -0.12 -0.14 0.23 -0.04 1.79 1.71 3k17A1 LYS 267 HG2 -0.11 0.08 -0.00 -0.04 1.46 1.38 3k17A1 LYS 267 HG3 -0.05 0.08 -0.31 -0.04 1.46 1.14 3k17A1 LYS 267 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 3k17A1 LYS 267 HD3 -0.08 -0.07 0.02 -0.04 1.68 1.51 3k17A1 LYS 267 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 3k17A1 LYS 267 HE3 -0.04 -0.07 -0.00 -0.04 2.99 2.84 3k17A1 ASP 268 H -0.13 0.42 -0.09 -0.55 8.40 8.04 3k17A1 ASP 268 HA -0.10 0.12 0.63 -0.75 4.63 4.53 3k17A1 ASP 268 HB2 -0.06 0.13 -0.02 -0.04 2.71 2.71 3k17A1 ASP 268 HB3 -0.10 -0.05 0.17 -0.04 2.70 2.68 3k17A1 GLU 269 H -0.16 0.40 0.16 -0.55 8.60 8.45 3k17A1 GLU 269 HA -0.48 0.08 0.34 -0.75 4.29 3.47 3k17A1 GLU 269 HB2 -0.10 -0.02 0.17 -0.04 2.09 2.10 3k17A1 GLU 269 HB3 -0.24 0.02 0.02 -0.04 1.99 1.76 3k17A1 GLU 269 HG2 -0.26 -0.02 0.06 -0.04 2.34 2.08 3k17A1 GLU 269 HG3 -0.18 0.16 0.10 -0.04 2.34 2.38 3k17A1 GLU 270 H -0.08 0.14 -0.09 -0.55 8.60 8.02 3k17A1 GLU 270 HA 0.18 0.12 0.43 -0.75 4.29 4.27 3k17A1 GLU 270 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.09 3k17A1 GLU 270 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 3k17A1 GLU 270 HG2 0.04 -0.04 0.07 -0.04 2.34 2.38 3k17A1 GLU 270 HG3 0.04 0.04 0.04 -0.04 2.34 2.41 3k17A1 LEU 271 H -0.10 0.13 -0.32 -0.55 8.37 7.53 3k17A1 LEU 271 HA -0.03 0.05 0.43 -0.75 4.35 4.04 3k17A1 LEU 271 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.57 3k17A1 LEU 271 HB3 -0.09 0.15 0.07 -0.04 1.64 1.72 3k17A1 LEU 271 HG -0.04 0.01 -0.15 -0.04 1.64 1.41 3k17A1 LEU 271 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 3k17A1 LEU 271 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 3k17A1 LEU 272 H -0.29 0.36 -0.34 -0.55 8.37 7.55 3k17A1 LEU 272 HA -0.18 0.04 0.49 -0.75 4.35 3.94 3k17A1 LEU 272 HB2 -0.50 0.02 -0.01 -0.04 1.64 1.11 3k17A1 LEU 272 HB3 -0.72 0.16 0.15 -0.04 1.64 1.19 3k17A1 LEU 272 HG -0.70 -0.02 -0.24 -0.04 1.64 0.63 3k17A1 LEU 272 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.51 3k17A1 LEU 272 HD23 -1.33 0.01 -0.08 -0.04 0.89 -0.55 3k17A1 TYR 273 H -0.42 0.49 -0.01 -0.55 8.29 7.80 3k17A1 TYR 273 HA 0.04 0.01 0.32 -0.75 4.56 4.17 3k17A1 TYR 273 HB2 -0.01 0.05 0.16 -0.04 3.06 3.22 3k17A1 TYR 273 HB3 0.03 0.11 -0.06 -0.04 2.98 3.01 3k17A1 TYR 273 HD2 0.03 -0.07 -0.03 -0.04 7.15 7.04 3k17A1 TYR 273 HE2 0.04 -0.08 -0.22 -0.04 6.85 6.56 3k17A1 SER 274 H 0.10 0.51 -0.09 -0.55 8.46 8.43 3k17A1 SER 274 HA 0.09 0.05 0.45 -0.75 4.49 4.31 3k17A1 SER 274 HB2 0.04 -0.04 0.03 -0.04 3.95 3.94 3k17A1 SER 274 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 3k17A1 SER 275 H 0.03 0.41 -0.39 -0.55 8.46 7.95 3k17A1 SER 275 HA 0.04 -0.00 0.47 -0.75 4.49 4.25 3k17A1 SER 275 HB2 0.03 0.13 0.19 -0.04 3.95 4.25 3k17A1 SER 275 HB3 0.04 -0.07 0.09 -0.04 3.93 3.96 3k17A1 ILE 276 H 0.10 0.60 -0.10 -0.55 8.25 8.30 3k17A1 ILE 276 HA 0.16 -0.00 0.46 -0.75 4.18 4.05 3k17A1 ILE 276 HB 0.22 0.14 0.14 -0.04 1.89 2.35 3k17A1 ILE 276 HG12 0.15 0.23 0.05 -0.04 1.49 1.88 3k17A1 ILE 276 HG13 0.45 -0.04 -0.09 -0.04 1.21 1.49 3k17A1 ILE 276 HG23 0.24 0.00 -0.24 -0.04 0.93 0.89 3k17A1 ILE 276 HD13 0.33 -0.02 -0.05 -0.04 0.88 1.09 3k17A1 LYS 277 H 0.12 0.56 -0.10 -0.55 8.42 8.45 3k17A1 LYS 277 HA 0.09 0.03 0.44 -0.75 4.32 4.13 3k17A1 LYS 277 HB2 0.07 0.10 0.18 -0.04 1.87 2.18 3k17A1 LYS 277 HB3 0.06 -0.06 0.07 -0.04 1.79 1.82 3k17A1 LYS 277 HG2 0.09 -0.06 0.12 -0.04 1.46 1.57 3k17A1 LYS 277 HG3 0.12 0.38 0.12 -0.04 1.46 2.04 3k17A1 LYS 277 HD2 0.06 -0.06 0.01 -0.04 1.69 1.66 3k17A1 LYS 277 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 3k17A1 LYS 277 HE2 0.09 -0.11 -0.20 -0.04 2.99 2.73 3k17A1 LYS 277 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 3k17A1 GLU 278 H 0.07 0.55 -0.17 -0.55 8.60 8.51 3k17A1 GLU 278 HA 0.05 -0.01 0.48 -0.75 4.29 4.06 3k17A1 GLU 278 HB2 0.05 0.12 0.21 -0.04 2.09 2.42 3k17A1 GLU 278 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 3k17A1 GLU 278 HG2 0.04 -0.08 0.05 -0.04 2.34 2.31 3k17A1 GLU 278 HG3 0.05 0.41 0.15 -0.04 2.34 2.90 3k17A1 ASN 279 H 0.08 0.70 -0.02 -0.55 8.53 8.75 3k17A1 ASN 279 HA 0.08 -0.02 0.47 -0.75 4.76 4.54 3k17A1 ASN 279 HB2 0.10 0.15 0.23 -0.04 2.88 3.33 3k17A1 ASN 279 HB3 0.12 0.12 0.19 -0.04 2.79 3.17 3k17A1 ASN 279 HD21 0.15 -0.12 0.10 -0.04 7.03 7.12 3k17A1 ASN 279 HD22 0.14 -0.00 0.19 -0.04 7.74 8.03 3k17A1 ARG 280 H 0.10 0.79 -0.08 -0.55 8.46 8.72 3k17A1 ARG 280 HA 0.08 -0.08 0.44 -0.75 4.34 4.02 3k17A1 ARG 280 HB2 0.09 0.13 0.24 -0.04 1.90 2.32 3k17A1 ARG 280 HB3 0.08 0.21 0.26 -0.04 1.80 2.31 3k17A1 ARG 280 HG2 0.04 -0.07 -0.19 -0.04 1.67 1.41 3k17A1 ARG 280 HG3 0.05 -0.16 0.13 -0.04 1.67 1.65 3k17A1 ARG 280 HD2 0.07 0.23 0.11 -0.04 3.22 3.58 3k17A1 ARG 280 HD3 0.06 0.03 0.04 -0.04 3.22 3.30 3k17A1 ARG 281 H 0.07 0.52 -0.21 -0.55 8.46 8.29 3k17A1 ARG 281 HA 0.04 -0.02 0.46 -0.75 4.34 4.07 3k17A1 ARG 281 HB2 0.05 0.16 0.25 -0.04 1.90 2.32 3k17A1 ARG 281 HB3 0.05 -0.09 0.07 -0.04 1.80 1.78 3k17A1 ARG 281 HG2 0.05 0.61 0.18 -0.04 1.67 2.47 3k17A1 ARG 281 HG3 0.04 -0.07 0.02 -0.04 1.67 1.63 3k17A1 ARG 281 HD2 0.03 -0.07 0.04 -0.04 3.22 3.19 3k17A1 ARG 281 HD3 0.04 -0.06 -0.01 -0.04 3.22 3.15 3k17A1 ILE 282 H 0.08 0.64 0.06 -0.55 8.25 8.48 3k17A1 ILE 282 HA 0.10 0.00 0.47 -0.75 4.18 3.99 3k17A1 ILE 282 HB 0.26 -0.05 0.12 -0.04 1.89 2.18 3k17A1 ILE 282 HG12 0.13 0.21 0.26 -0.04 1.49 2.05 3k17A1 ILE 282 HG13 0.35 -0.03 -0.13 -0.04 1.21 1.36 3k17A1 ILE 282 HG23 0.04 0.07 0.06 -0.04 0.93 1.05 3k17A1 ILE 282 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 3k17A1 LEU 283 H 0.09 0.54 -0.28 -0.55 8.37 8.17 3k17A1 LEU 283 HA -0.10 0.02 0.54 -0.75 4.35 4.06 3k17A1 LEU 283 HB2 0.06 0.20 0.17 -0.04 1.64 2.03 3k17A1 LEU 283 HB3 0.01 -0.10 0.01 -0.04 1.64 1.51 3k17A1 LEU 283 HG 0.22 0.09 0.05 -0.04 1.64 1.95 3k17A1 LEU 283 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.94 3k17A1 LEU 283 HD23 0.16 0.01 -0.02 -0.04 0.89 1.00 3k17A1 GLN 284 H 0.01 0.51 -0.09 -0.55 8.47 8.36 3k17A1 GLN 284 HA -0.05 -0.06 0.50 -0.75 4.36 3.99 3k17A1 GLN 284 HB2 0.01 0.21 0.26 -0.04 2.15 2.58 3k17A1 GLN 284 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.97 3k17A1 GLN 284 HG2 -0.00 -0.13 0.07 -0.04 2.40 2.30 3k17A1 GLN 284 HG3 0.02 0.49 0.14 -0.04 2.39 2.99 3k17A1 GLN 284 HE21 0.01 0.00 -0.02 -0.04 6.97 6.93 3k17A1 GLN 284 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.60 3k17A1 GLU 285 H -0.00 0.58 -0.06 -0.55 8.60 8.56 3k17A1 GLU 285 HA -0.02 0.01 0.42 -0.75 4.29 3.95 3k17A1 GLU 285 HB2 0.05 0.12 0.18 -0.04 2.09 2.40 3k17A1 GLU 285 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 3k17A1 GLU 285 HG2 0.04 0.52 0.14 -0.04 2.34 2.99 3k17A1 GLU 285 HG3 0.08 -0.05 -0.02 -0.04 2.34 2.32 3k17A1 LEU 286 H -0.14 0.63 -0.09 -0.55 8.37 8.22 3k17A1 LEU 286 HA -0.29 -0.01 0.40 -0.75 4.35 3.69 3k17A1 LEU 286 HB2 -0.71 0.05 0.16 -0.04 1.64 1.10 3k17A1 LEU 286 HB3 -0.50 0.08 0.21 -0.04 1.64 1.39 3k17A1 LEU 286 HG -0.58 -0.01 -0.23 -0.04 1.64 0.78 3k17A1 LEU 286 HD13 -0.34 -0.02 0.02 -0.04 0.93 0.56 3k17A1 LEU 286 HD23 -1.25 -0.01 -0.02 -0.04 0.89 -0.43 3k17A1 GLY 287 H -0.23 0.56 -0.21 -0.55 8.43 8.01 3k17A1 GLY 287 HA2 -0.27 -0.06 0.47 -0.51 4.01 3.64 3k17A1 GLY 287 HA3 -0.17 -0.02 0.44 -0.51 4.01 3.75 3k17A1 THR 288 H -0.13 0.50 -0.17 -0.55 8.28 7.93 3k17A1 THR 288 HA -0.09 -0.00 0.43 -0.75 4.39 3.97 3k17A1 THR 288 HB -0.07 0.09 0.24 -0.04 4.32 4.55 3k17A1 THR 288 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 3k17A1 LYS 289 H -0.16 0.71 0.08 -0.55 8.42 8.49 3k17A1 LYS 289 HA -0.06 0.01 0.41 -0.75 4.32 3.93 3k17A1 LYS 289 HB2 -0.29 0.04 0.12 -0.04 1.87 1.69 3k17A1 LYS 289 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 3k17A1 LYS 289 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 3k17A1 LYS 289 HG3 -0.03 0.21 0.10 -0.04 1.46 1.70 3k17A1 LYS 289 HD2 0.13 0.00 -0.09 -0.04 1.69 1.70 3k17A1 LYS 289 HD3 0.19 -0.07 -0.01 -0.04 1.68 1.75 3k17A1 LYS 289 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 3k17A1 LYS 289 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.98 3k17A1 ALA 290 H -0.59 0.61 -0.12 -0.55 8.40 7.76 3k17A1 ALA 290 HA -0.43 0.07 0.53 -0.75 4.34 3.76 3k17A1 ALA 290 HB3 -0.82 -0.02 0.03 -0.04 1.41 0.56 3k17A1 GLY 291 H -0.19 0.31 -0.52 -0.55 8.43 7.48 3k17A1 GLY 291 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 3k17A1 GLY 291 HA3 -0.07 0.02 0.49 -0.51 4.01 3.94 3k17A1 VAL 292 H -0.17 0.67 0.10 -0.55 8.24 8.28 3k17A1 VAL 292 HA -0.08 0.15 0.89 -0.75 4.13 4.34 3k17A1 VAL 292 HB -0.21 -0.05 0.05 -0.04 2.12 1.86 3k17A1 VAL 292 HG13 -0.08 -0.03 -0.21 -0.04 0.97 0.62 3k17A1 VAL 292 HG23 -0.12 0.03 -0.29 -0.04 0.95 0.53 3k17A1 ASN 293 H -0.05 0.19 0.01 -0.55 8.53 8.13 3k17A1 ASN 293 HA -0.06 0.13 0.40 -0.75 4.76 4.47 3k17A1 ASN 293 HB2 -0.04 0.06 0.03 -0.04 2.88 2.88 3k17A1 ASN 293 HB3 -0.03 0.00 0.15 -0.04 2.79 2.87 3k17A1 ASN 293 HD21 -0.04 -0.14 -0.00 -0.04 7.03 6.81 3k17A1 ASN 293 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 3k17A1 ILE 294 H -0.09 0.50 0.08 -0.55 8.25 8.19 3k17A1 ILE 294 HA -0.01 0.12 0.40 -0.75 4.18 3.94 3k17A1 ILE 294 HB -0.09 -0.00 0.14 -0.04 1.89 1.90 3k17A1 ILE 294 HG12 -0.14 0.06 -0.06 -0.04 1.49 1.31 3k17A1 ILE 294 HG13 -0.19 0.07 -0.05 -0.04 1.21 1.00 3k17A1 ILE 294 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 3k17A1 ILE 294 HD13 -0.46 0.02 -0.00 -0.04 0.88 0.40 3k17A1 GLU 295 H -0.05 0.20 0.00 -0.55 8.60 8.21 3k17A1 GLU 295 HA -0.02 0.04 0.76 -0.75 4.29 4.31 3k17A1 GLU 295 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 3k17A1 GLU 295 HB3 -0.03 0.03 0.17 -0.04 1.99 2.12 3k17A1 GLU 295 HG2 -0.02 0.09 -0.19 -0.04 2.34 2.17 3k17A1 GLU 295 HG3 -0.02 -0.09 -0.18 -0.04 2.34 2.01 3k17A1 THR 296 H -0.04 0.12 0.07 -0.55 8.28 7.88 3k17A1 THR 296 HA -0.04 0.19 0.35 -0.75 4.39 4.14 3k17A1 THR 296 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 3k17A1 THR 296 HG23 -0.04 0.08 -0.11 -0.04 1.22 1.10 3k17A1 SER 297 H -0.05 0.22 0.14 -0.55 8.46 8.23 3k17A1 SER 297 HA -0.03 0.14 0.42 -0.75 4.49 4.26 3k17A1 SER 297 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 3k17A1 SER 297 HB3 -0.03 0.07 0.03 -0.04 3.93 3.96 3k17A1 LEU 298 H -0.07 0.09 -0.13 -0.55 8.37 7.71 3k17A1 LEU 298 HA -0.08 0.17 0.44 -0.75 4.35 4.12 3k17A1 LEU 298 HB2 -0.10 0.04 0.07 -0.04 1.64 1.60 3k17A1 LEU 298 HB3 -0.13 -0.05 -0.02 -0.04 1.64 1.40 3k17A1 LEU 298 HG -0.18 -0.05 -0.14 -0.04 1.64 1.22 3k17A1 LEU 298 HD13 -0.09 0.01 -0.00 -0.04 0.93 0.81 3k17A1 LEU 298 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.68 3k17A1 LEU 299 H -0.09 0.01 -0.37 -0.55 8.37 7.38 3k17A1 LEU 299 HA -0.15 0.11 0.36 -0.75 4.35 3.92 3k17A1 LEU 299 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.56 3k17A1 LEU 299 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.53 3k17A1 LEU 299 HG -0.10 -0.03 -0.07 -0.04 1.64 1.39 3k17A1 LEU 299 HD13 -0.04 0.01 0.10 -0.04 0.93 0.96 3k17A1 LEU 299 HD23 -0.12 0.04 -0.14 -0.04 0.89 0.63 3k17A1 LYS 300 H -0.05 0.46 -0.41 -0.55 8.42 7.87 3k17A1 LYS 300 HA -0.01 0.02 0.35 -0.75 4.32 3.92 3k17A1 LYS 300 HB2 -0.02 0.08 0.01 -0.04 1.87 1.90 3k17A1 LYS 300 HB3 -0.02 0.15 0.13 -0.04 1.79 2.00 3k17A1 LYS 300 HG2 0.00 -0.02 -0.26 -0.04 1.46 1.14 3k17A1 LYS 300 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.38 3k17A1 LYS 300 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 3k17A1 LYS 300 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3k17A1 LYS 300 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3k17A1 LYS 300 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3k17A1 GLU 301 H -0.03 0.48 -0.16 -0.55 8.60 8.34 3k17A1 GLU 301 HA 0.02 0.01 0.37 -0.75 4.29 3.93 3k17A1 GLU 301 HB2 -0.03 0.10 0.10 -0.04 2.09 2.21 3k17A1 GLU 301 HB3 0.02 0.00 -0.02 -0.04 1.99 1.96 3k17A1 GLU 301 HG2 -0.02 0.21 0.10 -0.04 2.34 2.59 3k17A1 GLU 301 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 3k17A1 LEU 302 H -0.10 0.41 -0.41 -0.55 8.37 7.73 3k17A1 LEU 302 HA -0.10 0.04 0.30 -0.75 4.35 3.84 3k17A1 LEU 302 HB2 -0.45 0.07 0.01 -0.04 1.64 1.23 3k17A1 LEU 302 HB3 -0.24 0.06 0.10 -0.04 1.64 1.52 3k17A1 LEU 302 HG -1.75 -0.01 -0.16 -0.04 1.64 -0.32 3k17A1 LEU 302 HD13 -0.78 -0.01 -0.11 -0.04 0.93 -0.01 3k17A1 LEU 302 HD23 -0.18 -0.01 -0.42 -0.04 0.89 0.25 3k17A1 ALA 303 H -0.00 0.60 -0.16 -0.55 8.40 8.28 3k17A1 ALA 303 HA 0.13 0.00 0.31 -0.75 4.34 4.04 3k17A1 ALA 303 HB3 0.05 0.02 -0.07 -0.04 1.41 1.36 3k17A1 ASP 304 H 0.05 0.74 -0.10 -0.55 8.40 8.55 3k17A1 ASP 304 HA 0.05 0.02 0.40 -0.75 4.63 4.34 3k17A1 ASP 304 HB2 0.04 0.06 0.12 -0.04 2.71 2.88 3k17A1 ASP 304 HB3 0.04 -0.04 -0.05 -0.04 2.70 2.61 3k17A1 SER 305 H 0.13 0.59 -0.23 -0.55 8.46 8.40 3k17A1 SER 305 HA 0.05 -0.01 0.35 -0.75 4.49 4.13 3k17A1 SER 305 HB2 0.07 -0.05 -0.03 -0.04 3.95 3.90 3k17A1 SER 305 HB3 0.13 -0.04 0.04 -0.04 3.93 4.02 3k17A1 ALA 306 H 0.20 0.31 -0.46 -0.55 8.40 7.91 3k17A1 ALA 306 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 3k17A1 ALA 306 HB3 0.20 0.03 -0.12 -0.04 1.41 1.48 3k17A1 GLU 307 H 0.07 0.43 -0.27 -0.55 8.60 8.28 3k17A1 GLU 307 HA 0.01 0.27 0.31 -0.75 4.29 4.12 3k17A1 GLU 307 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 3k17A1 GLU 307 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.89 3k17A1 GLU 307 HG2 0.06 0.06 0.11 -0.04 2.34 2.53 3k17A1 GLU 307 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 3k17A1 ASN 308 H 0.02 0.65 -0.06 -0.55 8.53 8.60 3k17A1 ASN 308 HA -0.01 -0.01 0.19 -0.75 4.76 4.18 3k17A1 ASN 308 HB2 0.00 0.06 0.10 -0.04 2.88 3.01 3k17A1 ASN 308 HB3 -0.01 -0.09 0.09 -0.04 2.79 2.74 3k17A1 ASN 308 HD21 0.02 -0.10 -0.14 -0.04 7.03 6.76 3k17A1 ASN 308 HD22 0.02 -0.04 -0.16 -0.04 7.74 7.52 3k17A1 GLY 310 HA2 -0.10 -0.03 0.29 -0.51 4.01 3.66 3k17A1 GLY 310 HA3 -0.12 -0.22 0.34 -0.51 4.01 3.51 3k17A1 GLY 311 H -0.11 0.40 0.26 -0.55 8.43 8.43 3k17A1 GLY 311 HA2 -0.72 -0.01 0.81 -0.51 4.01 3.58 3k17A1 GLY 311 HA3 -0.13 0.17 0.63 -0.51 4.01 4.17 3k17A1 ALA 312 H 0.19 0.45 0.36 -0.55 8.40 8.85 3k17A1 ALA 312 HA 0.11 0.14 0.58 -0.75 4.34 4.41 3k17A1 ALA 312 HB3 0.27 -0.01 0.04 -0.04 1.41 1.66 3k17A1 GLY 313 H 0.14 0.29 0.22 -0.55 8.43 8.54 3k17A1 GLY 313 HA2 0.17 0.19 0.87 -0.51 4.01 4.72 3k17A1 GLY 313 HA3 0.16 0.02 0.40 -0.51 4.01 4.08 3k17A1 LYS 314 H 0.07 0.61 0.40 -0.55 8.42 8.95 3k17A1 LYS 314 HA 0.05 0.00 0.49 -0.75 4.32 4.12 3k17A1 LYS 314 HB2 0.09 -0.09 0.18 -0.04 1.87 2.01 3k17A1 LYS 314 HB3 0.11 0.19 0.06 -0.04 1.79 2.11 3k17A1 LYS 314 HG2 0.16 -0.09 -0.27 -0.04 1.46 1.22 3k17A1 LYS 314 HG3 0.12 0.13 -0.23 -0.04 1.46 1.44 3k17A1 LYS 314 HD2 0.16 -0.01 0.01 -0.04 1.69 1.81 3k17A1 LYS 314 HD3 0.20 0.22 0.05 -0.04 1.68 2.11 3k17A1 LYS 314 HE2 0.12 -0.03 -0.03 -0.04 2.99 3.01 3k17A1 LYS 314 HE3 0.14 -0.17 -0.02 -0.04 2.99 2.90 3k17A1 SER 315 H 0.04 0.09 0.16 -0.55 8.46 8.20 3k17A1 SER 315 HA -0.02 0.10 0.66 -0.75 4.49 4.48 3k17A1 SER 315 HB2 0.02 0.01 0.03 -0.04 3.95 3.98 3k17A1 SER 315 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 3k17A1 SER 316 H 0.02 0.64 0.36 -0.55 8.46 8.94 3k17A1 SER 316 HA 0.11 0.18 0.88 -0.75 4.49 4.90 3k17A1 SER 316 HB2 0.06 0.06 -0.09 -0.04 3.95 3.93 3k17A1 SER 316 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 3k17A1 GLY 317 H 0.08 0.19 0.03 -0.55 8.43 8.19 3k17A1 GLY 317 HA2 -0.12 -0.04 0.31 -0.51 4.01 3.65 3k17A1 GLY 317 HA3 0.04 0.14 0.87 -0.51 4.01 4.55 3k17A1 SER 318 H -0.04 0.14 0.17 -0.55 8.46 8.19 3k17A1 SER 318 HA -0.21 0.05 0.37 -0.75 4.49 3.96 3k17A1 SER 318 HB2 0.04 0.00 0.03 -0.04 3.95 3.99 3k17A1 SER 318 HB3 -0.08 -0.11 0.10 -0.04 3.93 3.80 3k17A1 GLY 319 H 0.04 0.06 -0.36 -0.55 8.43 7.63 3k17A1 GLY 319 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 3k17A1 GLY 319 HA3 0.06 0.13 0.50 -0.51 4.01 4.20 3k17A1 GLY 320 H -0.00 0.85 0.40 -0.55 8.43 9.13 3k17A1 GLY 320 HA2 -0.01 0.18 0.42 -0.51 4.01 4.09 3k17A1 GLY 320 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 3k17A1 GLY 321 H -0.01 0.12 -0.62 -0.55 8.43 7.38 3k17A1 GLY 321 HA2 -0.08 -0.06 0.24 -0.51 4.01 3.60 3k17A1 GLY 321 HA3 -0.03 0.24 0.48 -0.51 4.01 4.19 3k17A1 ASP 322 H 0.03 0.74 0.22 -0.55 8.40 8.84 3k17A1 ASP 322 HA 0.34 0.05 0.36 -0.75 4.63 4.62 3k17A1 ASP 322 HB2 0.08 0.14 -0.03 -0.04 2.71 2.86 3k17A1 ASP 322 HB3 0.14 -0.05 0.45 -0.04 2.70 3.20 3k17A1 CYS 323 H 0.12 0.16 0.35 -0.55 8.50 8.60 3k17A1 CYS 323 HA 0.06 0.16 1.18 -0.75 4.58 5.23 3k17A1 CYS 323 HB2 0.04 -0.01 0.11 -0.04 2.97 3.06 3k17A1 CYS 323 HB3 -0.02 0.13 0.01 -0.04 2.97 3.05 3k17A1 GLY 324 H -0.18 0.70 0.44 -0.55 8.43 8.84 3k17A1 GLY 324 HA2 -0.08 0.07 1.02 -0.51 4.01 4.51 3k17A1 GLY 324 HA3 -0.23 -0.03 0.34 -0.51 4.01 3.58 3k17A1 ILE 325 H -0.05 0.71 0.37 -0.55 8.25 8.73 3k17A1 ILE 325 HA -0.20 0.27 1.07 -0.75 4.18 4.56 3k17A1 ILE 325 HB -0.58 0.02 0.07 -0.04 1.89 1.35 3k17A1 ILE 325 HG12 0.04 0.03 -0.09 -0.04 1.49 1.43 3k17A1 ILE 325 HG13 0.06 -0.07 -0.19 -0.04 1.21 0.97 3k17A1 ILE 325 HG23 -0.08 -0.03 -0.24 -0.04 0.93 0.54 3k17A1 ILE 325 HD13 0.28 0.05 -0.03 -0.04 0.88 1.14 3k17A1 ALA 326 H -0.44 0.48 0.37 -0.55 8.40 8.27 3k17A1 ALA 326 HA 0.06 0.17 0.87 -0.75 4.34 4.69 3k17A1 ALA 326 HB3 0.21 0.01 -0.07 -0.04 1.41 1.51 3k17A1 PHE 327 H 0.28 0.64 0.38 -0.55 8.34 9.10 3k17A1 PHE 327 HA 0.21 0.40 0.87 -0.75 4.62 5.34 3k17A1 PHE 327 HB2 0.32 -0.06 0.11 -0.04 3.15 3.48 3k17A1 PHE 327 HB3 0.31 -0.01 -0.08 -0.04 3.06 3.23 3k17A1 PHE 327 HD2 0.21 0.08 -0.20 -0.04 7.28 7.33 3k17A1 PHE 327 HE2 0.15 0.03 -0.12 -0.04 7.38 7.40 3k17A1 PHE 327 HZ 0.36 -0.01 -0.11 -0.04 7.32 7.51 3k17A1 SER 328 H 0.24 0.55 0.15 -0.55 8.46 8.85 3k17A1 SER 328 HA 0.03 0.21 0.96 -0.75 4.49 4.94 3k17A1 SER 328 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 3k17A1 SER 328 HB3 -0.03 -0.14 -0.08 -0.04 3.93 3.63 3k17A1 LYS 329 H -0.05 0.22 0.08 -0.55 8.42 8.12 3k17A1 LYS 329 HA 0.14 0.08 0.37 -0.75 4.32 4.16 3k17A1 LYS 329 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.90 3k17A1 LYS 329 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 3k17A1 LYS 329 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 3k17A1 LYS 329 HG3 0.05 -0.03 0.05 -0.04 1.46 1.48 3k17A1 LYS 329 HD2 -0.41 -0.10 -0.11 -0.04 1.69 1.02 3k17A1 LYS 329 HD3 -0.21 -0.00 -0.11 -0.04 1.68 1.32 3k17A1 LYS 329 HE2 -0.25 -0.15 0.01 -0.04 2.99 2.55 3k17A1 LYS 329 HE3 -0.51 0.67 0.16 -0.04 2.99 3.28 3k17A1 THR 330 H 0.00 0.10 -0.09 -0.55 8.28 7.75 3k17A1 THR 330 HA 0.03 0.32 0.83 -0.75 4.39 4.82 3k17A1 THR 330 HB 0.00 -0.05 0.17 -0.04 4.32 4.40 3k17A1 THR 330 HG23 0.00 0.05 -0.19 -0.04 1.22 1.04 3k17A1 LYS 331 H 0.02 0.25 0.18 -0.55 8.42 8.32 3k17A1 LYS 331 HA 0.02 0.15 0.45 -0.75 4.32 4.19 3k17A1 LYS 331 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 3k17A1 LYS 331 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 3k17A1 LYS 331 HG2 0.05 0.07 0.08 -0.04 1.46 1.61 3k17A1 LYS 331 HG3 0.03 -0.00 0.13 -0.04 1.46 1.58 3k17A1 LYS 331 HD2 0.02 -0.03 0.05 -0.04 1.69 1.70 3k17A1 LYS 331 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 3k17A1 LYS 331 HE2 0.03 0.01 0.05 -0.04 2.99 3.03 3k17A1 LYS 331 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 3k17A1 GLU 332 H -0.01 0.12 -0.06 -0.55 8.60 8.11 3k17A1 GLU 332 HA -0.03 0.11 0.37 -0.75 4.29 3.99 3k17A1 GLU 332 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.04 3k17A1 GLU 332 HB3 -0.03 0.08 -0.02 -0.04 1.99 1.98 3k17A1 GLU 332 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 3k17A1 GLU 332 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 3k17A1 LEU 333 H -0.03 0.04 -0.37 -0.55 8.37 7.46 3k17A1 LEU 333 HA -0.07 0.12 0.44 -0.75 4.35 4.09 3k17A1 LEU 333 HB2 -0.04 -0.14 0.08 -0.04 1.64 1.49 3k17A1 LEU 333 HB3 -0.07 0.13 0.02 -0.04 1.64 1.68 3k17A1 LEU 333 HG -0.03 -0.10 -0.02 -0.04 1.64 1.44 3k17A1 LEU 333 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 3k17A1 LEU 333 HD23 -0.05 0.05 -0.02 -0.04 0.89 0.82 3k17A1 ALA 334 H -0.06 0.34 -0.34 -0.55 8.40 7.79 3k17A1 ALA 334 HA -0.19 0.07 0.38 -0.75 4.34 3.84 3k17A1 ALA 334 HB3 -0.06 0.05 0.06 -0.04 1.41 1.42 3k17A1 GLU 335 H -0.09 0.53 -0.10 -0.55 8.60 8.40 3k17A1 GLU 335 HA -0.17 0.03 0.39 -0.75 4.29 3.79 3k17A1 GLU 335 HB2 -0.07 0.10 0.12 -0.04 2.09 2.20 3k17A1 GLU 335 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.87 3k17A1 GLU 335 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 3k17A1 GLU 335 HG3 -0.04 0.28 0.04 -0.04 2.34 2.57 3k17A1 LYS 336 H -0.12 0.41 -0.24 -0.55 8.42 7.92 3k17A1 LYS 336 HA -0.10 0.02 0.41 -0.75 4.32 3.89 3k17A1 LYS 336 HB2 -0.09 0.05 0.16 -0.04 1.87 1.95 3k17A1 LYS 336 HB3 -0.10 0.05 -0.09 -0.04 1.79 1.61 3k17A1 LYS 336 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.35 3k17A1 LYS 336 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.36 3k17A1 LYS 336 HD2 -0.06 -0.07 -0.03 -0.04 1.69 1.49 3k17A1 LYS 336 HD3 -0.05 0.13 -0.01 -0.04 1.68 1.71 3k17A1 LYS 336 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 3k17A1 LYS 336 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3k17A1 LEU 337 H -0.24 0.47 -0.31 -0.55 8.37 7.75 3k17A1 LEU 337 HA -0.31 0.06 0.34 -0.75 4.35 3.68 3k17A1 LEU 337 HB2 -0.31 0.10 0.05 -0.04 1.64 1.43 3k17A1 LEU 337 HB3 -0.52 0.10 0.13 -0.04 1.64 1.31 3k17A1 LEU 337 HG -1.76 -0.06 -0.36 -0.04 1.64 -0.59 3k17A1 LEU 337 HD13 -0.20 0.05 -0.32 -0.04 0.93 0.42 3k17A1 LEU 337 HD23 -0.34 0.00 -0.14 -0.04 0.89 0.36 3k17A1 VAL 338 H -0.48 0.67 -0.12 -0.55 8.24 7.76 3k17A1 VAL 338 HA -0.58 -0.02 0.30 -0.75 4.13 3.09 3k17A1 VAL 338 HB -0.35 0.11 0.13 -0.04 2.12 1.96 3k17A1 VAL 338 HG13 -0.36 -0.02 -0.14 -0.04 0.97 0.41 3k17A1 VAL 338 HG23 -0.68 0.04 -0.03 -0.04 0.95 0.24 3k17A1 ASN 339 H -0.18 0.54 -0.30 -0.55 8.53 8.04 3k17A1 ASN 339 HA -0.03 -0.02 0.39 -0.75 4.76 4.35 3k17A1 ASN 339 HB2 -0.06 0.01 0.10 -0.04 2.88 2.88 3k17A1 ASN 339 HB3 -0.08 0.15 0.13 -0.04 2.79 2.96 3k17A1 ASN 339 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.94 3k17A1 ASN 339 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 3k17A1 GLU 340 H -0.11 0.49 -0.24 -0.55 8.60 8.19 3k17A1 GLU 340 HA 0.02 -0.01 0.42 -0.75 4.29 3.97 3k17A1 GLU 340 HB2 -0.07 0.20 0.15 -0.04 2.09 2.32 3k17A1 GLU 340 HB3 0.05 -0.07 -0.02 -0.04 1.99 1.91 3k17A1 GLU 340 HG2 -0.06 0.21 0.06 -0.04 2.34 2.50 3k17A1 GLU 340 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 3k17A1 TRP 341 H 0.06 0.53 -0.17 -0.55 7.97 7.84 3k17A1 TRP 341 HA -0.02 0.01 0.31 -0.75 4.62 4.16 3k17A1 TRP 341 HB2 -0.03 0.15 0.09 -0.04 3.23 3.39 3k17A1 TRP 341 HB3 -0.01 -0.09 -0.17 -0.04 3.23 2.93 3k17A1 TRP 341 HD1 -0.03 -0.03 -0.14 -0.04 7.22 6.98 3k17A1 TRP 341 HE1 -0.03 0.29 -0.01 -0.04 10.20 10.41 3k17A1 TRP 341 HE3 0.01 0.01 -0.23 -0.04 7.59 7.34 3k17A1 TRP 341 HZ2 -0.06 0.04 -0.29 -0.04 7.44 7.09 3k17A1 TRP 341 HZ3 0.00 -0.04 -0.72 -0.04 7.13 6.33 3k17A1 TRP 341 HH2 -0.15 0.07 -0.41 -0.04 7.19 6.66 3k17A1 GLU 342 H 0.17 0.62 -0.12 -0.55 8.60 8.72 3k17A1 GLU 342 HA 0.13 0.23 0.41 -0.75 4.29 4.30 3k17A1 GLU 342 HB2 0.06 0.09 0.11 -0.04 2.09 2.31 3k17A1 GLU 342 HB3 0.08 -0.07 0.05 -0.04 1.99 2.01 3k17A1 GLU 342 HG2 0.16 -0.00 0.09 -0.04 2.34 2.54 3k17A1 GLU 342 HG3 0.11 0.29 0.09 -0.04 2.34 2.79 3k17A1 LYS 343 H 0.07 0.44 -0.30 -0.55 8.42 8.07 3k17A1 LYS 343 HA 0.03 0.03 0.49 -0.75 4.32 4.12 3k17A1 LYS 343 HB2 0.04 0.14 0.08 -0.04 1.87 2.09 3k17A1 LYS 343 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 3k17A1 LYS 343 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 3k17A1 LYS 343 HG3 0.02 0.27 0.09 -0.04 1.46 1.80 3k17A1 LYS 343 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 3k17A1 LYS 343 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 3k17A1 LYS 343 HE2 0.01 0.06 -0.11 -0.04 2.99 2.92 3k17A1 LYS 343 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 3k17A1 LEU 344 H 0.07 0.42 -0.51 -0.55 8.37 7.80 3k17A1 LEU 344 HA 0.01 0.09 0.68 -0.75 4.35 4.39 3k17A1 LEU 344 HB2 0.04 0.17 0.13 -0.04 1.64 1.93 3k17A1 LEU 344 HB3 -0.01 -0.12 0.11 -0.04 1.64 1.59 3k17A1 LEU 344 HG 0.07 0.26 -0.01 -0.04 1.64 1.92 3k17A1 LEU 344 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 3k17A1 LEU 344 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3k17A1 GLY 345 H 0.03 0.41 -0.38 -0.55 8.43 7.95 3k17A1 GLY 345 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 3k17A1 GLY 345 HA3 -0.03 0.10 0.66 -0.51 4.01 4.23 3k17A1 ILE 346 H 0.02 0.29 -0.20 -0.55 8.25 7.80 3k17A1 ILE 346 HA -0.09 0.16 0.46 -0.75 4.18 3.96 3k17A1 ILE 346 HB 0.04 0.02 -0.20 -0.04 1.89 1.70 3k17A1 ILE 346 HG12 -0.25 -0.06 -0.23 -0.04 1.49 0.91 3k17A1 ILE 346 HG13 -0.13 0.04 -0.22 -0.04 1.21 0.86 3k17A1 ILE 346 HG23 -0.22 -0.01 -0.49 -0.04 0.93 0.17 3k17A1 ILE 346 HD13 -0.35 0.01 -0.10 -0.04 0.88 0.39 3k17A1 LYS 347 H 0.12 0.52 0.23 -0.55 8.42 8.73 3k17A1 LYS 347 HA 0.19 0.15 0.82 -0.75 4.32 4.72 3k17A1 LYS 347 HB2 0.33 0.04 0.05 -0.04 1.87 2.25 3k17A1 LYS 347 HB3 0.53 -0.11 0.15 -0.04 1.79 2.32 3k17A1 LYS 347 HG2 0.15 0.15 -0.34 -0.04 1.46 1.38 3k17A1 LYS 347 HG3 0.19 0.01 0.03 -0.04 1.46 1.65 3k17A1 LYS 347 HD2 0.37 -0.09 -0.03 -0.04 1.69 1.89 3k17A1 LYS 347 HD3 0.16 0.03 -0.01 -0.04 1.68 1.82 3k17A1 LYS 347 HE2 0.42 0.01 0.01 -0.04 2.99 3.39 3k17A1 LYS 347 HE3 0.24 -0.12 0.03 -0.04 2.99 3.10 3k17A1 HIS 348 H 0.27 0.16 0.14 -0.55 8.41 8.44 3k17A1 HIS 348 HA 0.22 0.15 0.58 -0.75 4.63 4.83 3k17A1 HIS 348 HB2 0.18 0.02 0.07 -0.04 3.26 3.49 3k17A1 HIS 348 HB3 0.11 -0.02 0.13 -0.04 3.20 3.37 3k17A1 HIS 348 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.92 3k17A1 HIS 348 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.70 3k17A1 LEU 349 H -0.03 0.64 0.21 -0.55 8.37 8.63 3k17A1 LEU 349 HA -0.21 0.20 0.89 -0.75 4.35 4.48 3k17A1 LEU 349 HB2 -0.15 -0.06 0.07 -0.04 1.64 1.46 3k17A1 LEU 349 HB3 -0.25 0.04 -0.02 -0.04 1.64 1.37 3k17A1 LEU 349 HG -0.16 0.02 -0.21 -0.04 1.64 1.25 3k17A1 LEU 349 HD13 -0.74 -0.03 -0.12 -0.04 0.93 0.01 3k17A1 LEU 349 HD23 -0.45 0.05 -0.17 -0.04 0.89 0.28 3k17A1 PRO 350 HA -0.15 -0.05 0.42 -0.51 4.44 4.16 3k17A1 PRO 350 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 3k17A1 PRO 350 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 3k17A1 PRO 350 HG2 -0.02 0.03 0.04 -0.04 2.03 2.05 3k17A1 PRO 350 HG3 -0.07 0.00 0.02 -0.04 2.03 1.94 3k17A1 PRO 350 HD2 -0.14 0.10 0.14 -0.04 3.68 3.74 3k17A1 PRO 350 HD3 -0.33 0.24 -0.25 -0.04 3.65 3.27 3k17A1 PHE 351 H 0.23 0.11 0.25 -0.55 8.34 8.37 3k17A1 PHE 351 HA -0.05 0.18 1.10 -0.75 4.62 5.10 3k17A1 PHE 351 HB2 0.03 0.07 -0.05 -0.04 3.15 3.16 3k17A1 PHE 351 HB3 0.14 0.05 0.12 -0.04 3.06 3.32 3k17A1 PHE 351 HD2 0.18 -0.01 -0.18 -0.04 7.28 7.23 3k17A1 PHE 351 HE2 0.16 0.06 -0.14 -0.04 7.38 7.42 3k17A1 PHE 351 HZ -0.13 0.02 -0.11 -0.04 7.32 7.07 3k17A1 HIS 352 H -0.99 0.30 0.20 -0.55 8.41 7.38 3k17A1 HIS 352 HA -0.35 0.06 0.41 -0.75 4.63 3.99 3k17A1 HIS 352 HB2 -0.09 0.01 0.11 -0.04 3.26 3.26 3k17A1 HIS 352 HB3 -0.06 0.10 0.12 -0.04 3.20 3.32 3k17A1 HIS 352 HD2 -0.04 -0.01 -0.30 -0.04 6.97 6.58 3k17A1 HIS 352 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 3k17A1 THR 353 H -0.08 0.11 0.09 -0.55 8.28 7.85 3k17A1 THR 353 HA -0.27 0.13 0.42 -0.75 4.39 3.92 3k17A1 THR 353 HB 0.15 -0.01 0.08 -0.04 4.32 4.50 3k17A1 THR 353 HG23 0.12 0.06 -0.01 -0.04 1.22 1.35 3k17A1 GLY 354 H -0.18 0.38 -0.27 -0.55 8.43 7.82 3k17A1 GLY 354 HA2 -0.03 0.08 0.31 -0.51 4.01 3.87 3k17A1 GLY 354 HA3 -0.18 0.12 -0.06 -0.51 4.01 3.38 3k17A1 ARG 355 H 0.28 0.24 0.12 -0.55 8.46 8.56 3k17A1 ARG 355 HA 0.07 0.10 0.85 -0.75 4.34 4.61 3k17A1 ARG 355 HB2 0.07 -0.03 -0.03 -0.04 1.90 1.87 3k17A1 ARG 355 HB3 0.05 0.09 0.04 -0.04 1.80 1.93 3k17A1 ARG 355 HG2 0.09 0.02 -0.47 -0.04 1.67 1.27 3k17A1 ARG 355 HG3 0.07 -0.03 -0.09 -0.04 1.67 1.57 3k17A1 ARG 355 HD2 0.06 0.05 0.03 -0.04 3.22 3.32 3k17A1 ARG 355 HD3 0.07 0.12 -0.05 -0.04 3.22 3.32 3k17A1 VAL 356 H 0.05 0.17 0.12 -0.55 8.24 8.04 3k17A1 VAL 356 HA 0.10 0.24 0.63 -0.75 4.13 4.33 3k17A1 VAL 356 HB 0.00 -0.04 0.12 -0.04 2.12 2.17 3k17A1 VAL 356 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3k17A1 VAL 356 HG23 0.03 -0.00 0.10 -0.04 0.95 1.04 3k17A1 GLN 357 H -0.02 0.50 0.35 -0.55 8.47 8.75 3k17A1 GLN 357 HA -0.04 0.13 0.90 -0.75 4.36 4.60 3k17A1 GLN 357 HB2 -0.16 -0.06 0.19 -0.04 2.15 2.07 3k17A1 GLN 357 HB3 -0.09 -0.03 0.00 -0.04 2.02 1.86 3k17A1 GLN 357 HG2 -0.07 -0.02 -0.09 -0.04 2.40 2.18 3k17A1 GLN 357 HG3 -0.08 0.19 -0.50 -0.04 2.39 1.96 3k17A1 GLN 357 HE21 -0.20 -0.05 -0.05 -0.04 6.97 6.63 3k17A1 GLN 357 HE22 -0.13 -0.00 -0.04 -0.04 7.69 7.47 3k17A1 ILE 358 H -0.03 0.23 0.09 -0.55 8.25 7.99 3k17A1 ILE 358 HA -0.02 0.33 1.14 -0.75 4.18 4.88 3k17A1 ILE 358 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 3k17A1 ILE 358 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 3k17A1 ILE 358 HG13 -0.01 -0.11 -0.31 -0.04 1.21 0.74 3k17A1 ILE 358 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 3k17A1 ILE 358 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 3k17A1 THR 359 H -0.03 0.67 0.30 -0.55 8.28 8.68 3k17A1 THR 359 HA -0.02 0.18 1.09 -0.75 4.39 4.88 3k17A1 THR 359 HB -0.03 -0.07 0.07 -0.04 4.32 4.25 3k17A1 THR 359 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.94 3k17A1 GLU 360 H -0.02 0.20 0.12 -0.55 8.60 8.34 3k17A1 GLU 360 HA -0.02 0.20 0.79 -0.75 4.29 4.51 3k17A1 GLU 360 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 3k17A1 GLU 360 HB3 -0.03 0.04 0.14 -0.04 1.99 2.11 3k17A1 GLU 360 HG2 -0.03 0.04 -0.10 -0.04 2.34 2.21 3k17A1 GLU 360 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.15 3k17A1 GLY 361 H -0.02 0.04 -0.48 -0.55 8.43 7.42 3k17A1 GLY 361 HA2 -0.02 0.27 0.74 -0.51 4.01 4.49 3k17A1 GLY 361 HA3 -0.02 -0.01 0.13 -0.51 4.01 3.60