============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 21 0.840 14.829 107.002 27.554 -99.200 -91.000 TRP 28 1.040 5.993 90.410 31.540 -99.200 -91.000 TRP6 28 1.020 4.472 92.185 31.385 -99.200 -91.000 TRP 30 1.040 7.123 86.780 33.699 -99.200 -91.000 TRP6 30 1.020 4.810 86.907 33.219 -99.200 -91.000 PHE 42 1.000 1.668 88.821 60.883 -99.200 -91.000 TYR 44 0.840 3.415 88.012 54.647 -99.200 -91.000 TYR 62 0.840 -3.728 99.424 63.800 -99.200 -91.000 PHE 63 1.000 -0.574 93.794 61.945 -99.200 -91.000 PHE 83 1.000 4.132 113.529 27.562 -99.200 -91.000 TRP 95 1.040 7.328 105.787 45.800 -99.200 -91.000 TRP6 95 1.020 8.288 106.065 47.948 -99.200 -91.000 HIS 96 0.900 -0.339 103.865 47.458 -99.200 -91.000 HIS 100 0.900 1.131 95.427 32.685 -99.200 -91.000 HIS 111 0.900 -10.897 103.985 12.433 -99.200 -91.000 TYR 112 0.840 -4.416 109.139 15.201 -99.200 -91.000 TYR 153 0.840 5.106 103.329 28.493 -99.200 -91.000 HIS 154 0.900 0.218 96.222 27.828 -99.200 -91.000 TYR 156 0.840 -4.477 99.424 24.912 -99.200 -91.000 PHE 169 1.000 3.812 100.602 21.388 -99.200 -91.000 HIS 178 0.900 -4.242 95.447 25.762 -99.200 -91.000 TYR 183 0.840 -10.066 96.973 19.635 -99.200 -91.000 TYR 187 0.840 -14.736 94.205 19.800 -99.200 -91.000 PHE 196 1.000 -7.389 87.877 11.850 -99.200 -91.000 TRP 208 1.040 14.313 91.649 17.156 -99.200 -91.000 TRP6 208 1.020 14.518 93.685 18.329 -99.200 -91.000 HIS 218 0.900 -10.109 92.486 27.450 -99.200 -91.000 TRP 228 1.040 -25.674 84.229 32.109 -99.200 -91.000 TRP6 228 1.020 -26.589 86.405 32.367 -99.200 -91.000 HIS 238 0.900 -9.419 84.633 26.079 -99.200 -91.000 PHE 244 1.000 -2.554 85.169 13.194 -99.200 -91.000 TYR 271 0.840 -23.396 77.074 41.436 -99.200 -91.000 TYR 276 0.840 -14.694 81.857 30.795 -99.200 -91.000 PHE 284 1.000 -7.193 78.979 25.586 -99.200 -91.000 TYR 287 0.840 -1.445 79.315 24.559 -99.200 -91.000 TYR 297 0.840 -23.258 92.547 34.038 -99.200 -91.000 HIS 309 0.900 -13.123 96.466 40.845 -99.200 -91.000 TRP 337 1.040 -11.451 112.039 39.637 -99.200 -91.000 TRP6 337 1.020 -12.623 112.983 41.446 -99.200 -91.000 HIS 338 0.900 -3.652 112.756 39.772 -99.200 -91.000 TYR 340 0.840 -11.950 107.507 43.745 -99.200 -91.000 PHE 384 1.000 -18.514 80.448 18.041 -99.200 -91.000 TYR 394 0.840 -11.793 85.138 12.190 -99.200 -91.000 PHE 395 1.000 -10.297 86.360 6.207 -99.200 -91.000 PHE 402 1.000 -20.811 81.148 12.051 -99.200 -91.000 PHE 403 1.000 -16.130 85.020 15.645 -99.200 -91.000 TYR 408 0.840 -24.586 79.032 27.550 -99.200 -91.000 TYR 409 0.840 -21.859 77.656 18.941 -99.200 -91.000 PHE 431 1.000 -1.410 97.127 -3.010 -99.200 -91.000 TYR 437 0.840 8.055 91.816 -0.237 -99.200 -91.000 HIS 444 0.900 8.960 91.134 5.734 -99.200 -91.000 PHE 445 1.000 4.336 85.254 8.944 -99.200 -91.000 TYR 447 0.840 8.956 84.957 -1.649 -99.200 -91.000 TYR 453 0.840 19.058 92.314 -4.637 -99.200 -91.000 TYR 478 0.840 13.089 112.709 19.251 -99.200 -91.000 PHE 498 1.000 -1.247 127.033 40.280 -99.200 -91.000 TRP 508 1.040 -5.482 116.778 32.532 -99.200 -91.000 TRP6 508 1.020 -6.817 117.838 30.912 -99.200 -91.000 PHE 519 1.000 -29.645 111.136 54.728 -99.200 -91.000 PHE 529 1.000 -32.590 119.219 39.347 -99.200 -91.000 PHE 534 1.000 -27.783 122.578 51.373 -99.200 -91.000 PHE 567 1.000 -11.519 129.337 46.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kp0A1 LEU 5 HA 0.01 -0.10 0.24 -0.75 4.35 3.74 3kp0A1 LEU 5 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 3kp0A1 LEU 5 HB3 0.01 0.00 0.04 -0.04 1.64 1.66 3kp0A1 LEU 5 HG 0.01 -0.09 -0.08 -0.04 1.64 1.44 3kp0A1 LEU 5 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3kp0A1 LEU 5 HD23 0.01 -0.00 -0.37 -0.04 0.89 0.49 3kp0A1 GLN 6 H 0.01 0.02 0.06 -0.55 8.47 8.01 3kp0A1 GLN 6 HA 0.01 -0.07 0.29 -0.75 4.36 3.84 3kp0A1 GLN 6 HB2 0.01 0.05 -0.15 -0.04 2.15 2.02 3kp0A1 GLN 6 HB3 0.01 0.09 0.24 -0.04 2.02 2.32 3kp0A1 GLN 6 HG2 0.01 -0.02 0.10 -0.04 2.40 2.44 3kp0A1 GLN 6 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 3kp0A1 GLN 6 HE21 0.00 -0.10 0.07 -0.04 6.97 6.90 3kp0A1 GLN 6 HE22 0.00 0.07 0.04 -0.04 7.69 7.76 3kp0A1 LEU 7 H 0.02 -0.01 0.06 -0.55 8.37 7.89 3kp0A1 LEU 7 HA 0.03 -0.07 0.36 -0.75 4.35 3.92 3kp0A1 LEU 7 HB2 0.03 0.38 -0.14 -0.04 1.64 1.87 3kp0A1 LEU 7 HB3 0.06 0.01 0.08 -0.04 1.64 1.76 3kp0A1 LEU 7 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 3kp0A1 LEU 7 HD13 0.08 0.01 -0.23 -0.04 0.93 0.76 3kp0A1 LEU 7 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.79 3kp0A1 ARG 8 H 0.02 0.17 0.16 -0.55 8.46 8.25 3kp0A1 ARG 8 HA 0.05 0.24 0.87 -0.75 4.34 4.74 3kp0A1 ARG 8 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 3kp0A1 ARG 8 HB3 0.02 -0.00 0.06 -0.04 1.80 1.83 3kp0A1 ARG 8 HG2 0.02 0.09 -0.06 -0.04 1.67 1.68 3kp0A1 ARG 8 HG3 0.02 -0.09 -0.26 -0.04 1.67 1.30 3kp0A1 ARG 8 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3kp0A1 ARG 8 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3kp0A1 VAL 9 H 0.09 0.22 0.12 -0.55 8.24 8.12 3kp0A1 VAL 9 HA 0.09 0.12 0.18 -0.75 4.13 3.77 3kp0A1 VAL 9 HB 0.24 0.04 0.08 -0.04 2.12 2.45 3kp0A1 VAL 9 HG13 0.31 0.03 0.04 -0.04 0.97 1.30 3kp0A1 VAL 9 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 3kp0A1 ASN 10 H 0.00 -0.06 -0.62 -0.55 8.53 7.31 3kp0A1 ASN 10 HA -0.08 0.27 0.92 -0.75 4.76 5.11 3kp0A1 ASN 10 HB2 -0.03 0.00 0.12 -0.04 2.88 2.93 3kp0A1 ASN 10 HB3 -0.02 0.03 -0.05 -0.04 2.79 2.71 3kp0A1 ASN 10 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 3kp0A1 ASN 10 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.66 3kp0A1 GLU 11 H -0.03 0.56 -0.05 -0.55 8.60 8.54 3kp0A1 GLU 11 HA -0.03 0.12 0.92 -0.75 4.29 4.55 3kp0A1 GLU 11 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.15 3kp0A1 GLU 11 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 3kp0A1 GLU 11 HG2 -0.01 0.04 0.02 -0.04 2.34 2.34 3kp0A1 GLU 11 HG3 -0.01 -0.05 -0.18 -0.04 2.34 2.06 3kp0A1 LYS 12 H -0.04 0.09 0.09 -0.55 8.42 8.01 3kp0A1 LYS 12 HA -0.06 0.10 0.36 -0.75 4.32 3.96 3kp0A1 LYS 12 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 3kp0A1 LYS 12 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.77 3kp0A1 LYS 12 HG2 -0.06 0.03 0.02 -0.04 1.46 1.40 3kp0A1 LYS 12 HG3 -0.04 0.03 0.06 -0.04 1.46 1.46 3kp0A1 LYS 12 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 3kp0A1 LYS 12 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 3kp0A1 LYS 12 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3kp0A1 LYS 12 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 3kp0A1 LEU 13 H -0.04 0.11 0.14 -0.55 8.37 8.02 3kp0A1 LEU 13 HA -0.01 0.12 0.51 -0.75 4.35 4.22 3kp0A1 LEU 13 HB2 -0.03 -0.05 0.16 -0.04 1.64 1.67 3kp0A1 LEU 13 HB3 -0.02 -0.05 -0.14 -0.04 1.64 1.39 3kp0A1 LEU 13 HG -0.01 0.04 0.04 -0.04 1.64 1.67 3kp0A1 LEU 13 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3kp0A1 LEU 13 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 3kp0A1 ASP 14 H -0.01 0.24 0.14 -0.55 8.40 8.22 3kp0A1 ASP 14 HA -0.02 0.10 0.57 -0.75 4.63 4.53 3kp0A1 ASP 14 HB2 -0.01 0.14 0.16 -0.04 2.71 2.96 3kp0A1 ASP 14 HB3 -0.01 0.02 0.25 -0.04 2.70 2.92 3kp0A1 VAL 15 H -0.03 0.47 0.16 -0.55 8.24 8.29 3kp0A1 VAL 15 HA -0.02 0.09 0.34 -0.75 4.13 3.79 3kp0A1 VAL 15 HB -0.04 0.05 0.04 -0.04 2.12 2.13 3kp0A1 VAL 15 HG13 -0.05 0.07 0.09 -0.04 0.97 1.04 3kp0A1 VAL 15 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.76 3kp0A1 GLU 16 H -0.02 0.09 -0.24 -0.55 8.60 7.88 3kp0A1 GLU 16 HA -0.02 0.08 0.48 -0.75 4.29 4.08 3kp0A1 GLU 16 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3kp0A1 GLU 16 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 3kp0A1 GLU 16 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.26 3kp0A1 GLU 16 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3kp0A1 ASN 17 H -0.01 0.14 -0.25 -0.55 8.53 7.87 3kp0A1 ASN 17 HA -0.00 0.09 0.49 -0.75 4.76 4.58 3kp0A1 ASN 17 HB2 -0.01 -0.08 0.07 -0.04 2.88 2.83 3kp0A1 ASN 17 HB3 -0.01 0.11 0.10 -0.04 2.79 2.95 3kp0A1 ASN 17 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.96 3kp0A1 ASN 17 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.60 3kp0A1 ILE 18 H -0.01 0.30 -0.09 -0.55 8.25 7.90 3kp0A1 ILE 18 HA -0.03 0.16 0.40 -0.75 4.18 3.95 3kp0A1 ILE 18 HB -0.01 -0.06 0.05 -0.04 1.89 1.83 3kp0A1 ILE 18 HG12 -0.04 0.10 -0.07 -0.04 1.49 1.44 3kp0A1 ILE 18 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.12 3kp0A1 ILE 18 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.61 3kp0A1 ILE 18 HD13 -0.02 -0.04 -0.15 -0.04 0.88 0.63 3kp0A1 LEU 19 H 0.01 0.26 -0.38 -0.55 8.37 7.70 3kp0A1 LEU 19 HA 0.05 0.02 0.40 -0.75 4.35 4.07 3kp0A1 LEU 19 HB2 0.02 0.18 0.01 -0.04 1.64 1.81 3kp0A1 LEU 19 HB3 0.06 -0.14 0.03 -0.04 1.64 1.55 3kp0A1 LEU 19 HG 0.03 0.22 0.07 -0.04 1.64 1.91 3kp0A1 LEU 19 HD13 -0.03 -0.06 -0.05 -0.04 0.93 0.76 3kp0A1 LEU 19 HD23 0.20 -0.05 -0.03 -0.04 0.89 0.97 3kp0A1 LYS 20 H 0.00 0.34 -0.62 -0.55 8.42 7.58 3kp0A1 LYS 20 HA 0.02 -0.03 0.67 -0.75 4.32 4.22 3kp0A1 LYS 20 HB2 0.00 0.21 0.10 -0.04 1.87 2.14 3kp0A1 LYS 20 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 3kp0A1 LYS 20 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.30 3kp0A1 LYS 20 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 3kp0A1 LYS 20 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 3kp0A1 LYS 20 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 3kp0A1 LYS 20 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 3kp0A1 LYS 20 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 3kp0A1 ASP 21 H 0.01 0.06 0.17 -0.55 8.40 8.09 3kp0A1 ASP 21 HA -0.02 -0.05 0.34 -0.75 4.63 4.14 3kp0A1 ASP 21 HB2 -0.00 0.38 -0.22 -0.04 2.71 2.83 3kp0A1 ASP 21 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 3kp0A1 LEU 22 H -0.00 0.12 -0.19 -0.55 8.37 7.75 3kp0A1 LEU 22 HA -0.01 0.22 0.42 -0.75 4.35 4.23 3kp0A1 LEU 22 HB2 0.09 -0.09 0.04 -0.04 1.64 1.64 3kp0A1 LEU 22 HB3 0.09 -0.01 0.05 -0.04 1.64 1.73 3kp0A1 LEU 22 HG 0.01 0.11 -0.30 -0.04 1.64 1.43 3kp0A1 LEU 22 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 3kp0A1 LEU 22 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.67 3kp0A1 ASP 23 H -0.18 -0.05 -0.37 -0.55 8.40 7.25 3kp0A1 ASP 23 HA -1.18 0.13 0.48 -0.75 4.63 3.31 3kp0A1 ASP 23 HB2 -0.31 0.05 0.08 -0.04 2.71 2.49 3kp0A1 ASP 23 HB3 -0.23 -0.11 0.04 -0.04 2.70 2.35 3kp0A1 LYS 24 H -0.09 0.40 -0.50 -0.55 8.42 7.67 3kp0A1 LYS 24 HA -0.07 0.25 0.90 -0.75 4.32 4.64 3kp0A1 LYS 24 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 3kp0A1 LYS 24 HB3 -0.03 0.00 0.12 -0.04 1.79 1.85 3kp0A1 LYS 24 HG2 -0.05 0.11 -0.23 -0.04 1.46 1.25 3kp0A1 LYS 24 HG3 -0.07 -0.22 -0.36 -0.04 1.46 0.77 3kp0A1 LYS 24 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.49 3kp0A1 LYS 24 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3kp0A1 LYS 24 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3kp0A1 LYS 24 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.98 3kp0A1 TYR 25 H 0.03 0.15 -0.20 -0.55 8.29 7.73 3kp0A1 TYR 25 HA -0.04 0.09 0.56 -0.75 4.56 4.41 3kp0A1 TYR 25 HB2 -0.04 0.02 0.05 -0.04 3.06 3.05 3kp0A1 TYR 25 HB3 -0.05 0.01 0.09 -0.04 2.98 2.98 3kp0A1 TYR 25 HD2 -0.02 -0.06 -0.03 -0.04 7.15 7.01 3kp0A1 TYR 25 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.74 3kp0A1 THR 26 H -0.62 0.21 0.16 -0.55 8.28 7.48 3kp0A1 THR 26 HA -0.44 0.19 0.74 -0.75 4.39 4.12 3kp0A1 THR 26 HB -0.19 -0.07 0.04 -0.04 4.32 4.05 3kp0A1 THR 26 HG23 -0.13 0.07 -0.11 -0.04 1.22 1.01 3kp0A1 PRO 27 HA -0.09 -0.02 0.44 -0.51 4.44 4.25 3kp0A1 PRO 27 HB2 -0.04 0.07 -0.07 -0.04 2.28 2.21 3kp0A1 PRO 27 HB3 0.00 0.10 0.02 -0.04 2.02 2.11 3kp0A1 PRO 27 HG2 -0.01 0.18 -0.01 -0.04 2.03 2.15 3kp0A1 PRO 27 HG3 0.00 0.14 -0.22 -0.04 2.03 1.91 3kp0A1 PRO 27 HD2 -0.15 0.12 0.19 -0.04 3.68 3.80 3kp0A1 PRO 27 HD3 -0.26 0.08 0.08 -0.04 3.65 3.52 3kp0A1 LYS 28 H 0.01 0.07 0.23 -0.55 8.42 8.18 3kp0A1 LYS 28 HA -0.04 0.12 0.43 -0.75 4.32 4.08 3kp0A1 LYS 28 HB2 0.04 -0.00 0.16 -0.04 1.87 2.02 3kp0A1 LYS 28 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 3kp0A1 LYS 28 HG2 -0.01 0.00 0.14 -0.04 1.46 1.55 3kp0A1 LYS 28 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 3kp0A1 LYS 28 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.61 3kp0A1 LYS 28 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 3kp0A1 LYS 28 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3kp0A1 LYS 28 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3kp0A1 ARG 29 H -0.01 0.12 0.06 -0.55 8.46 8.07 3kp0A1 ARG 29 HA -0.03 0.14 0.43 -0.75 4.34 4.12 3kp0A1 ARG 29 HB2 -0.04 -0.02 0.16 -0.04 1.90 1.96 3kp0A1 ARG 29 HB3 -0.03 0.05 -0.04 -0.04 1.80 1.74 3kp0A1 ARG 29 HG2 -0.03 -0.11 -0.05 -0.04 1.67 1.44 3kp0A1 ARG 29 HG3 -0.05 0.12 -0.20 -0.04 1.67 1.50 3kp0A1 ARG 29 HD2 -0.06 0.03 -0.06 -0.04 3.22 3.09 3kp0A1 ARG 29 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.03 3kp0A1 ARG 30 H -0.04 0.20 0.15 -0.55 8.46 8.21 3kp0A1 ARG 30 HA -0.00 0.18 0.92 -0.75 4.34 4.68 3kp0A1 ARG 30 HB2 -0.08 -0.03 -0.01 -0.04 1.90 1.74 3kp0A1 ARG 30 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 3kp0A1 ARG 30 HG2 -0.03 -0.15 -0.39 -0.04 1.67 1.06 3kp0A1 ARG 30 HG3 -0.06 -0.02 -0.08 -0.04 1.67 1.47 3kp0A1 ARG 30 HD2 0.07 0.05 0.00 -0.04 3.22 3.29 3kp0A1 ARG 30 HD3 0.02 0.20 -0.15 -0.04 3.22 3.24 3kp0A1 GLY 31 H 0.02 0.10 0.05 -0.55 8.43 8.05 3kp0A1 GLY 31 HA2 0.04 0.09 0.18 -0.51 4.01 3.82 3kp0A1 GLY 31 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 3kp0A1 TRP 32 H 0.15 0.33 0.24 -0.55 7.97 8.15 3kp0A1 TRP 32 HA -0.25 -0.01 0.47 -0.75 4.62 4.07 3kp0A1 TRP 32 HB2 -0.27 0.00 0.14 -0.04 3.23 3.07 3kp0A1 TRP 32 HB3 -0.32 0.00 0.07 -0.04 3.23 2.94 3kp0A1 TRP 32 HD1 -2.22 -0.05 -0.30 -0.04 7.22 4.61 3kp0A1 TRP 32 HE1 -2.76 -0.04 -0.13 -0.04 10.20 7.23 3kp0A1 TRP 32 HE3 -0.29 0.16 -0.17 -0.04 7.59 7.26 3kp0A1 TRP 32 HZ2 -0.53 -0.04 -0.08 -0.04 7.44 6.75 3kp0A1 TRP 32 HZ3 -0.32 -0.07 -0.23 -0.04 7.13 6.46 3kp0A1 TRP 32 HH2 -1.61 -0.09 -0.15 -0.04 7.19 5.30 3kp0A1 THR 33 H -1.10 0.14 0.15 -0.55 8.28 6.92 3kp0A1 THR 33 HA -0.27 0.14 0.63 -0.75 4.39 4.14 3kp0A1 THR 33 HB -0.19 0.11 0.05 -0.04 4.32 4.25 3kp0A1 THR 33 HG23 -0.16 0.01 -0.12 -0.04 1.22 0.92 3kp0A1 TRP 34 H 0.11 0.11 0.06 -0.55 7.97 7.70 3kp0A1 TRP 34 HA -0.04 0.15 0.85 -0.75 4.62 4.83 3kp0A1 TRP 34 HB2 0.04 0.03 0.02 -0.04 3.23 3.28 3kp0A1 TRP 34 HB3 0.08 0.01 0.18 -0.04 3.23 3.46 3kp0A1 TRP 34 HD1 0.12 0.01 -0.03 -0.04 7.22 7.28 3kp0A1 TRP 34 HE1 0.18 0.03 -0.06 -0.04 10.20 10.30 3kp0A1 TRP 34 HE3 0.26 0.06 0.09 -0.04 7.59 7.97 3kp0A1 TRP 34 HZ2 -0.13 0.20 0.01 -0.04 7.44 7.47 3kp0A1 TRP 34 HZ3 0.14 -0.04 -0.20 -0.04 7.13 6.98 3kp0A1 TRP 34 HH2 -0.19 -0.09 -0.12 -0.04 7.19 6.74 3kp0A1 ARG 35 H 0.27 0.14 0.14 -0.55 8.46 8.46 3kp0A1 ARG 35 HA 0.03 0.12 0.64 -0.75 4.34 4.38 3kp0A1 ARG 35 HB2 0.08 0.14 0.06 -0.04 1.90 2.14 3kp0A1 ARG 35 HB3 0.03 0.01 -0.01 -0.04 1.80 1.79 3kp0A1 ARG 35 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.55 3kp0A1 ARG 35 HG3 0.09 -0.14 -0.10 -0.04 1.67 1.48 3kp0A1 ARG 35 HD2 0.05 0.13 -0.46 -0.04 3.22 2.90 3kp0A1 ARG 35 HD3 0.01 0.03 -0.11 -0.04 3.22 3.11 3kp0A1 GLN 36 H 0.02 0.16 0.15 -0.55 8.47 8.25 3kp0A1 GLN 36 HA 0.03 0.12 0.65 -0.75 4.36 4.40 3kp0A1 GLN 36 HB2 -0.00 -0.06 0.19 -0.04 2.15 2.24 3kp0A1 GLN 36 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 3kp0A1 GLN 36 HG2 0.01 0.04 0.08 -0.04 2.40 2.48 3kp0A1 GLN 36 HG3 -0.00 -0.00 0.06 -0.04 2.39 2.41 3kp0A1 GLN 36 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.91 3kp0A1 GLN 36 HE22 0.02 0.04 -0.00 -0.04 7.69 7.71 3kp0A1 PRO 37 HA 0.01 0.18 0.52 -0.51 4.44 4.65 3kp0A1 PRO 37 HB2 0.00 -0.08 0.04 -0.04 2.28 2.20 3kp0A1 PRO 37 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 3kp0A1 PRO 37 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 3kp0A1 PRO 37 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 3kp0A1 PRO 37 HD2 0.01 0.01 0.27 -0.04 3.68 3.93 3kp0A1 PRO 37 HD3 0.03 0.46 0.34 -0.04 3.65 4.44 3kp0A1 ALA 38 H 0.01 0.60 0.11 -0.55 8.40 8.57 3kp0A1 ALA 38 HA 0.01 0.08 0.75 -0.75 4.34 4.42 3kp0A1 ALA 38 HB3 0.00 0.01 -0.16 -0.04 1.41 1.21 3kp0A1 GLU 39 H 0.01 0.11 -0.07 -0.55 8.60 8.11 3kp0A1 GLU 39 HA 0.02 0.09 0.39 -0.75 4.29 4.03 3kp0A1 ASN 40 H 0.02 0.07 0.18 -0.55 8.53 8.25 3kp0A1 ASN 40 HA 0.04 0.16 0.34 -0.75 4.76 4.55 3kp0A1 ASN 40 HB2 0.02 -0.04 -0.03 -0.04 2.88 2.78 3kp0A1 ASN 40 HB3 0.02 0.00 0.18 -0.04 2.79 2.95 3kp0A1 ASN 40 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 3kp0A1 ASN 40 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 3kp0A1 LEU 41 H 0.08 0.20 -0.27 -0.55 8.37 7.83 3kp0A1 LEU 41 HA 0.06 0.02 0.27 -0.75 4.35 3.94 3kp0A1 LEU 41 HB2 0.04 0.20 -0.04 -0.04 1.64 1.80 3kp0A1 LEU 41 HB3 0.11 -0.14 0.03 -0.04 1.64 1.60 3kp0A1 LEU 41 HG 0.08 -0.03 -0.39 -0.04 1.64 1.26 3kp0A1 LEU 41 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3kp0A1 LEU 41 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.68 3kp0A1 GLN 42 H 0.07 0.15 0.19 -0.55 8.47 8.33 3kp0A1 GLN 42 HA 0.12 0.35 1.08 -0.75 4.36 5.16 3kp0A1 GLN 42 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 3kp0A1 GLN 42 HB3 0.04 -0.07 0.18 -0.04 2.02 2.13 3kp0A1 GLN 42 HG2 0.02 -0.10 -0.04 -0.04 2.40 2.24 3kp0A1 GLN 42 HG3 0.05 0.07 -0.34 -0.04 2.39 2.12 3kp0A1 GLN 42 HE21 -0.04 -0.14 -0.19 -0.04 6.97 6.57 3kp0A1 GLN 42 HE22 -0.01 0.58 -0.08 -0.04 7.69 8.14 3kp0A1 MET 43 H 0.26 0.53 0.13 -0.55 8.47 8.85 3kp0A1 MET 43 HA 0.10 0.12 0.82 -0.75 4.52 4.80 3kp0A1 MET 43 HB2 0.32 -0.02 0.00 -0.04 2.15 2.41 3kp0A1 MET 43 HB3 0.14 -0.04 -0.05 -0.04 2.03 2.04 3kp0A1 MET 43 HG2 0.03 0.07 0.02 -0.04 2.63 2.71 3kp0A1 MET 43 HG3 0.04 -0.01 -0.33 -0.04 2.56 2.22 3kp0A1 MET 43 HE3 -0.38 -0.00 -0.07 -0.04 2.10 1.61 3kp0A1 GLY 44 H 0.07 0.14 0.10 -0.55 8.43 8.20 3kp0A1 GLY 44 HA2 0.04 0.02 0.33 -0.51 4.01 3.88 3kp0A1 GLY 44 HA3 0.08 0.12 0.59 -0.51 4.01 4.30 3kp0A1 PRO 45 HA -0.17 0.11 0.56 -0.51 4.44 4.43 3kp0A1 PRO 45 HB2 -0.54 -0.00 0.12 -0.04 2.28 1.82 3kp0A1 PRO 45 HB3 -0.23 -0.02 0.10 -0.04 2.02 1.83 3kp0A1 PRO 45 HG2 -1.50 0.04 0.01 -0.04 2.03 0.54 3kp0A1 PRO 45 HG3 -0.24 0.01 0.08 -0.04 2.03 1.83 3kp0A1 PRO 45 HD2 -0.22 0.20 0.27 -0.04 3.68 3.89 3kp0A1 PRO 45 HD3 -0.05 0.07 0.22 -0.04 3.65 3.85 3kp0A1 PHE 46 H -0.03 0.44 -0.41 -0.55 8.34 7.79 3kp0A1 PHE 46 HA -0.14 0.15 0.86 -0.75 4.62 4.74 3kp0A1 PHE 46 HB2 -0.15 0.12 0.02 -0.04 3.15 3.11 3kp0A1 PHE 46 HB3 -0.55 0.01 -0.03 -0.04 3.06 2.44 3kp0A1 PHE 46 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 3kp0A1 PHE 46 HE2 -0.40 -0.02 -0.02 -0.04 7.38 6.89 3kp0A1 PHE 46 HZ -0.20 -0.03 -0.03 -0.04 7.32 7.02 3kp0A1 ILE 47 H -0.07 0.18 0.16 -0.55 8.25 7.96 3kp0A1 ILE 47 HA 0.03 0.44 0.95 -0.75 4.18 4.85 3kp0A1 ILE 47 HB -0.03 -0.08 0.05 -0.04 1.89 1.78 3kp0A1 ILE 47 HG12 0.02 0.13 -0.20 -0.04 1.49 1.39 3kp0A1 ILE 47 HG13 -0.01 -0.08 -0.34 -0.04 1.21 0.75 3kp0A1 ILE 47 HG23 0.02 0.04 -0.24 -0.04 0.93 0.70 3kp0A1 ILE 47 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 3kp0A1 TYR 48 H 0.19 0.73 0.16 -0.55 8.29 8.82 3kp0A1 TYR 48 HA -0.00 0.13 0.87 -0.75 4.56 4.80 3kp0A1 TYR 48 HB2 0.01 0.06 0.01 -0.04 3.06 3.10 3kp0A1 TYR 48 HB3 -0.01 -0.09 -0.08 -0.04 2.98 2.77 3kp0A1 TYR 48 HD2 -0.01 0.08 -0.12 -0.04 7.15 7.06 3kp0A1 TYR 48 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.74 3kp0A1 LYS 49 H 0.07 0.11 0.12 -0.55 8.42 8.17 3kp0A1 LYS 49 HA 0.04 0.14 0.73 -0.75 4.32 4.47 3kp0A1 LYS 49 HB2 0.02 -0.08 0.11 -0.04 1.87 1.89 3kp0A1 LYS 49 HB3 0.02 0.02 0.05 -0.04 1.79 1.83 3kp0A1 LYS 49 HG2 -0.00 0.04 -0.12 -0.04 1.46 1.33 3kp0A1 LYS 49 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 3kp0A1 LYS 49 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 3kp0A1 LYS 49 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3kp0A1 LYS 49 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3kp0A1 LYS 49 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3kp0A1 ASP 50 H 0.07 0.02 0.05 -0.55 8.40 7.99 3kp0A1 ASP 50 HA 0.03 0.29 0.91 -0.75 4.63 5.10 3kp0A1 ASP 50 HB2 0.03 -0.00 0.22 -0.04 2.71 2.92 3kp0A1 ASP 50 HB3 0.02 0.06 0.20 -0.04 2.70 2.94 3kp0A1 ALA 51 H 0.05 0.18 -0.35 -0.55 8.40 7.73 3kp0A1 ALA 51 HA -0.01 0.21 0.89 -0.75 4.34 4.67 3kp0A1 ALA 51 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 3kp0A1 SER 52 H -0.04 0.61 0.13 -0.55 8.46 8.62 3kp0A1 SER 52 HA -0.00 0.05 0.82 -0.75 4.49 4.60 3kp0A1 SER 52 HB2 0.01 -0.10 -0.07 -0.04 3.95 3.74 3kp0A1 SER 52 HB3 0.01 -0.01 -0.24 -0.04 3.93 3.65 3kp0A1 THR 53 H -0.01 0.42 0.16 -0.55 8.28 8.30 3kp0A1 THR 53 HA -0.02 -0.02 0.36 -0.75 4.39 3.95 3kp0A1 THR 53 HB -0.02 -0.08 0.15 -0.04 4.32 4.32 3kp0A1 THR 53 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.12 3kp0A1 PRO 54 HA -0.07 0.06 0.54 -0.51 4.44 4.47 3kp0A1 PRO 54 HB2 -0.05 0.05 -0.01 -0.04 2.28 2.23 3kp0A1 PRO 54 HB3 -0.05 -0.01 0.08 -0.04 2.02 1.99 3kp0A1 PRO 54 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 3kp0A1 PRO 54 HG3 -0.04 0.01 0.04 -0.04 2.03 1.99 3kp0A1 PRO 54 HD2 -0.03 0.05 0.20 -0.04 3.68 3.87 3kp0A1 PRO 54 HD3 -0.03 0.11 0.17 -0.04 3.65 3.86 3kp0A1 LEU 55 H -0.09 0.09 0.11 -0.55 8.37 7.94 3kp0A1 LEU 55 HA -0.11 0.20 0.65 -0.75 4.35 4.33 3kp0A1 LEU 55 HB2 -0.15 -0.07 -0.02 -0.04 1.64 1.36 3kp0A1 LEU 55 HB3 -0.22 0.07 0.00 -0.04 1.64 1.45 3kp0A1 LEU 55 HG -0.09 -0.02 -0.03 -0.04 1.64 1.45 3kp0A1 LEU 55 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.71 3kp0A1 LEU 55 HD23 -0.10 0.02 -0.17 -0.04 0.89 0.59 3kp0A1 GLU 56 H -0.16 0.71 0.33 -0.55 8.60 8.94 3kp0A1 GLU 56 HA -0.10 0.04 0.61 -0.75 4.29 4.09 3kp0A1 GLU 56 HB2 -0.12 0.19 0.03 -0.04 2.09 2.15 3kp0A1 GLU 56 HB3 -0.10 -0.07 -0.03 -0.04 1.99 1.75 3kp0A1 GLU 56 HG2 -0.06 -0.10 0.06 -0.04 2.34 2.20 3kp0A1 GLU 56 HG3 -0.07 0.05 0.01 -0.04 2.34 2.29 3kp0A1 ASN 57 H -0.34 0.33 0.05 -0.55 8.53 8.02 3kp0A1 ASN 57 HA -0.36 0.05 0.70 -0.75 4.76 4.40 3kp0A1 ASN 57 HB2 -0.56 0.23 0.08 -0.04 2.88 2.59 3kp0A1 ASN 57 HB3 -1.50 -0.11 -0.08 -0.04 2.79 1.06 3kp0A1 ASN 57 HD21 -0.04 -0.14 -0.04 -0.04 7.03 6.77 3kp0A1 ASN 57 HD22 -0.14 0.19 -0.15 -0.04 7.74 7.59 3kp0A1 SER 58 H -0.29 0.25 0.13 -0.55 8.46 8.00 3kp0A1 SER 58 HA -0.41 0.03 0.49 -0.75 4.49 3.86 3kp0A1 SER 58 HB2 -0.12 0.35 0.19 -0.04 3.95 4.33 3kp0A1 SER 58 HB3 -0.28 0.09 -0.19 -0.04 3.93 3.50 3kp0A1 VAL 59 H 0.05 0.67 0.19 -0.55 8.24 8.60 3kp0A1 VAL 59 HA 0.09 0.05 0.84 -0.75 4.13 4.36 3kp0A1 VAL 59 HB -0.70 0.02 0.06 -0.04 2.12 1.46 3kp0A1 VAL 59 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 3kp0A1 VAL 59 HG23 0.24 -0.02 -0.07 -0.04 0.95 1.07 3kp0A1 ALA 60 H 0.01 0.09 0.04 -0.55 8.40 8.00 3kp0A1 ALA 60 HA -0.02 0.19 0.52 -0.75 4.34 4.27 3kp0A1 ALA 60 HB3 0.03 0.02 -0.11 -0.04 1.41 1.30 3kp0A1 LEU 61 H 0.05 0.18 0.08 -0.55 8.37 8.14 3kp0A1 LEU 61 HA 0.07 0.16 0.32 -0.75 4.35 4.14 3kp0A1 LEU 61 HB2 0.09 -0.00 0.06 -0.04 1.64 1.74 3kp0A1 LEU 61 HB3 0.09 -0.11 0.02 -0.04 1.64 1.59 3kp0A1 LEU 61 HG 0.05 0.11 0.03 -0.04 1.64 1.78 3kp0A1 LEU 61 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 3kp0A1 LEU 61 HD23 0.09 0.02 0.01 -0.04 0.89 0.97 3kp0A1 PRO 62 HA 0.03 0.12 0.38 -0.51 4.44 4.47 3kp0A1 PRO 62 HB2 0.08 -0.05 0.11 -0.04 2.28 2.38 3kp0A1 PRO 62 HB3 0.05 0.04 0.10 -0.04 2.02 2.16 3kp0A1 PRO 62 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 3kp0A1 PRO 62 HG3 0.07 0.08 0.10 -0.04 2.03 2.23 3kp0A1 PRO 62 HD2 0.09 0.06 0.18 -0.04 3.68 3.97 3kp0A1 PRO 62 HD3 0.09 0.23 0.18 -0.04 3.65 4.11 3kp0A1 SER 63 H 0.12 0.13 -0.19 -0.55 8.46 7.97 3kp0A1 SER 63 HA 0.12 0.06 0.32 -0.75 4.49 4.23 3kp0A1 SER 63 HB2 0.20 0.03 0.04 -0.04 3.95 4.17 3kp0A1 SER 63 HB3 0.36 0.04 0.08 -0.04 3.93 4.37 3kp0A1 ALA 64 H 0.11 0.71 -0.69 -0.55 8.40 7.98 3kp0A1 ALA 64 HA 0.33 0.07 0.46 -0.75 4.34 4.45 3kp0A1 ALA 64 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 3kp0A1 LYS 65 H -0.08 0.35 -0.42 -0.55 8.42 7.70 3kp0A1 LYS 65 HA -0.07 0.06 0.61 -0.75 4.32 4.16 3kp0A1 LYS 65 HB2 -0.20 -0.02 0.09 -0.04 1.87 1.70 3kp0A1 LYS 65 HB3 -0.15 0.13 0.11 -0.04 1.79 1.84 3kp0A1 LYS 65 HG2 -0.72 -0.03 0.03 -0.04 1.46 0.70 3kp0A1 LYS 65 HG3 -0.86 -0.02 -0.20 -0.04 1.46 0.33 3kp0A1 LYS 65 HD2 -0.23 -0.02 -0.02 -0.04 1.69 1.38 3kp0A1 LYS 65 HD3 -0.20 0.07 0.00 -0.04 1.68 1.51 3kp0A1 LYS 65 HE2 -0.29 -0.03 -0.06 -0.04 2.99 2.56 3kp0A1 LYS 65 HE3 -0.65 -0.01 -0.05 -0.04 2.99 2.23 3kp0A1 TYR 66 H -0.23 0.43 -0.13 -0.55 8.29 7.80 3kp0A1 TYR 66 HA -0.22 0.10 0.54 -0.75 4.56 4.23 3kp0A1 TYR 66 HB2 -0.93 0.09 0.06 -0.04 3.06 2.23 3kp0A1 TYR 66 HB3 -0.51 -0.02 0.16 -0.04 2.98 2.57 3kp0A1 TYR 66 HD2 -0.10 0.14 0.09 -0.04 7.15 7.24 3kp0A1 TYR 66 HE2 -0.02 -0.03 -0.00 -0.04 6.85 6.76 3kp0A1 PHE 67 H 0.06 0.15 -0.84 -0.55 8.34 7.17 3kp0A1 PHE 67 HA 0.11 0.21 0.82 -0.75 4.62 5.01 3kp0A1 PHE 67 HB2 0.19 -0.00 0.07 -0.04 3.15 3.36 3kp0A1 PHE 67 HB3 0.24 0.01 0.16 -0.04 3.06 3.43 3kp0A1 PHE 67 HD2 0.21 0.01 -0.03 -0.04 7.28 7.43 3kp0A1 PHE 67 HE2 0.20 -0.02 -0.04 -0.04 7.38 7.47 3kp0A1 PHE 67 HZ 0.11 -0.04 -0.04 -0.04 7.32 7.31 3kp0A1 GLY 68 H 0.06 0.24 -0.06 -0.55 8.43 8.12 3kp0A1 GLY 68 HA2 0.04 0.02 0.30 -0.51 4.01 3.87 3kp0A1 GLY 68 HA3 0.08 0.06 0.29 -0.51 4.01 3.93 3kp0A1 ASP 69 H 0.08 0.40 0.02 -0.55 8.40 8.36 3kp0A1 ASP 69 HA 0.07 0.01 0.15 -0.75 4.63 4.11 3kp0A1 ASP 69 HB2 0.03 -0.01 -0.35 -0.04 2.71 2.34 3kp0A1 ASP 69 HB3 0.04 0.03 0.19 -0.04 2.70 2.92 3kp0A1 ILE 70 H 0.15 0.18 -0.36 -0.55 8.25 7.67 3kp0A1 ILE 70 HA 0.05 0.09 0.50 -0.75 4.18 4.07 3kp0A1 ILE 70 HB 0.09 -0.02 -0.08 -0.04 1.89 1.85 3kp0A1 ILE 70 HG12 0.26 0.34 0.09 -0.04 1.49 2.14 3kp0A1 ILE 70 HG13 0.19 -0.13 0.04 -0.04 1.21 1.26 3kp0A1 ILE 70 HG23 0.13 0.03 -0.11 -0.04 0.93 0.93 3kp0A1 ILE 70 HD13 0.22 -0.00 -0.08 -0.04 0.88 0.98 3kp0A1 ASP 71 H -0.01 0.14 0.04 -0.55 8.40 8.01 3kp0A1 ASP 71 HA -0.01 0.16 0.90 -0.75 4.63 4.92 3kp0A1 ASP 71 HB2 -0.02 0.02 -0.21 -0.04 2.71 2.46 3kp0A1 ASP 71 HB3 -0.05 0.01 0.08 -0.04 2.70 2.70 3kp0A1 PRO 72 HA -0.25 0.04 0.35 -0.51 4.44 4.06 3kp0A1 PRO 72 HB2 -0.30 0.01 -0.10 -0.04 2.28 1.85 3kp0A1 PRO 72 HB3 -0.95 0.01 -0.03 -0.04 2.02 1.01 3kp0A1 PRO 72 HG2 -0.14 0.01 -0.07 -0.04 2.03 1.79 3kp0A1 PRO 72 HG3 -0.34 0.02 -0.07 -0.04 2.03 1.60 3kp0A1 PRO 72 HD2 -0.05 0.09 -0.04 -0.04 3.68 3.64 3kp0A1 PRO 72 HD3 -0.02 0.02 -0.51 -0.04 3.65 3.10 3kp0A1 GLN 73 H -0.15 0.19 0.17 -0.55 8.47 8.13 3kp0A1 GLN 73 HA -0.05 0.16 0.81 -0.75 4.36 4.53 3kp0A1 GLN 73 HB2 -0.06 0.06 0.02 -0.04 2.15 2.13 3kp0A1 GLN 73 HB3 -0.03 0.09 -0.00 -0.04 2.02 2.04 3kp0A1 GLN 73 HG2 -0.07 0.07 -0.10 -0.04 2.40 2.25 3kp0A1 GLN 73 HG3 -0.06 0.04 0.00 -0.04 2.39 2.33 3kp0A1 GLN 73 HE21 -0.04 -0.03 -0.14 -0.04 6.97 6.72 3kp0A1 GLN 73 HE22 -0.06 0.04 -0.10 -0.04 7.69 7.53 3kp0A1 PRO 74 HA -0.01 0.14 0.56 -0.51 4.44 4.61 3kp0A1 PRO 74 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 3kp0A1 PRO 74 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 3kp0A1 PRO 74 HG2 0.02 0.05 0.01 -0.04 2.03 2.06 3kp0A1 PRO 74 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 3kp0A1 PRO 74 HD2 0.01 0.17 0.08 -0.04 3.68 3.89 3kp0A1 PRO 74 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 3kp0A1 LEU 75 H 0.02 0.12 0.14 -0.55 8.37 8.10 3kp0A1 LEU 75 HA 0.03 0.10 0.33 -0.75 4.35 4.06 3kp0A1 PRO 76 HA 0.14 0.13 0.44 -0.51 4.44 4.64 3kp0A1 PRO 76 HB2 0.08 -0.02 -0.17 -0.04 2.28 2.12 3kp0A1 PRO 76 HB3 0.10 0.04 -0.25 -0.04 2.02 1.87 3kp0A1 PRO 76 HG2 0.04 -0.02 -0.02 -0.04 2.03 2.00 3kp0A1 PRO 76 HG3 0.05 0.12 0.03 -0.04 2.03 2.19 3kp0A1 PRO 76 HD2 0.04 0.07 -0.02 -0.04 3.68 3.73 3kp0A1 PRO 76 HD3 0.03 -0.04 0.17 -0.04 3.65 3.77 3kp0A1 VAL 77 H 0.28 0.34 0.31 -0.55 8.24 8.62 3kp0A1 VAL 77 HA 0.09 0.14 0.58 -0.75 4.13 4.19 3kp0A1 VAL 77 HB 0.32 -0.07 0.18 -0.04 2.12 2.51 3kp0A1 VAL 77 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 3kp0A1 VAL 77 HG23 0.14 0.06 0.13 -0.04 0.95 1.24 3kp0A1 ILE 78 H 0.08 0.17 0.10 -0.55 8.25 8.05 3kp0A1 ILE 78 HA 0.10 0.24 0.73 -0.75 4.18 4.50 3kp0A1 ILE 78 HB 0.06 0.05 0.08 -0.04 1.89 2.04 3kp0A1 ILE 78 HG12 0.06 0.25 -0.25 -0.04 1.49 1.51 3kp0A1 ILE 78 HG13 0.05 0.03 -0.10 -0.04 1.21 1.14 3kp0A1 ILE 78 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.69 3kp0A1 ILE 78 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 3kp0A1 THR 79 H 0.09 0.25 -0.02 -0.55 8.28 8.05 3kp0A1 THR 79 HA 0.03 0.34 0.67 -0.75 4.39 4.67 3kp0A1 THR 79 HB -0.02 -0.21 0.10 -0.04 4.32 4.14 3kp0A1 THR 79 HG23 -0.39 0.00 -0.15 -0.04 1.22 0.65 3kp0A1 THR 80 H -0.04 0.59 0.36 -0.55 8.28 8.64 3kp0A1 THR 80 HA 0.00 0.09 0.34 -0.75 4.39 4.07 3kp0A1 THR 80 HB 0.04 0.13 -0.03 -0.04 4.32 4.42 3kp0A1 THR 80 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 3kp0A1 GLU 81 H 0.01 0.16 0.07 -0.55 8.60 8.30 3kp0A1 GLU 81 HA -0.00 0.32 1.24 -0.75 4.29 5.10 3kp0A1 GLU 81 HB2 -0.02 0.02 -0.07 -0.04 2.09 1.99 3kp0A1 GLU 81 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 3kp0A1 GLU 81 HG2 0.03 -0.10 -0.19 -0.04 2.34 2.04 3kp0A1 GLU 81 HG3 0.03 0.35 -0.07 -0.04 2.34 2.61 3kp0A1 ILE 82 H 0.06 0.56 0.18 -0.55 8.25 8.50 3kp0A1 ILE 82 HA 0.09 0.15 0.94 -0.75 4.18 4.61 3kp0A1 ILE 82 HB 0.11 0.06 0.03 -0.04 1.89 2.04 3kp0A1 ILE 82 HG12 0.11 0.00 -0.24 -0.04 1.49 1.32 3kp0A1 ILE 82 HG13 0.08 -0.07 -0.74 -0.04 1.21 0.43 3kp0A1 ILE 82 HG23 0.14 -0.02 -0.20 -0.04 0.93 0.80 3kp0A1 ILE 82 HD13 0.10 0.01 -0.28 -0.04 0.88 0.66 3kp0A1 ALA 83 H 0.09 0.30 -0.04 -0.55 8.40 8.21 3kp0A1 ALA 83 HA 0.14 0.03 0.54 -0.75 4.34 4.29 3kp0A1 ALA 83 HB3 0.08 -0.02 0.05 -0.04 1.41 1.48 3kp0A1 SER 84 H 0.19 0.08 -0.07 -0.55 8.46 8.12 3kp0A1 SER 84 HA 0.17 0.31 0.55 -0.75 4.49 4.78 3kp0A1 SER 84 HB2 0.33 0.07 0.02 -0.04 3.95 4.33 3kp0A1 SER 84 HB3 0.24 0.07 -0.07 -0.04 3.93 4.13 3kp0A1 GLY 85 H 0.19 0.03 -0.36 -0.55 8.43 7.74 3kp0A1 GLY 85 HA2 0.15 0.22 0.16 -0.51 4.01 4.03 3kp0A1 GLY 85 HA3 0.28 0.37 0.72 -0.51 4.01 4.86 3kp0A1 ARG 86 H 0.13 0.13 -0.27 -0.55 8.46 7.90 3kp0A1 ARG 86 HA -0.14 0.29 0.97 -0.75 4.34 4.72 3kp0A1 ARG 86 HB2 -0.47 -0.03 0.17 -0.04 1.90 1.52 3kp0A1 ARG 86 HB3 -0.45 -0.03 0.09 -0.04 1.80 1.38 3kp0A1 ARG 86 HG2 -0.63 0.11 -0.17 -0.04 1.67 0.94 3kp0A1 ARG 86 HG3 -1.46 0.03 -0.18 -0.04 1.67 0.03 3kp0A1 ARG 86 HD2 -1.50 -0.04 -0.02 -0.04 3.22 1.62 3kp0A1 ARG 86 HD3 -0.68 0.01 -0.02 -0.04 3.22 2.49 3kp0A1 PHE 87 H 0.24 0.35 0.02 -0.55 8.34 8.40 3kp0A1 PHE 87 HA 0.06 0.02 0.34 -0.75 4.62 4.28 3kp0A1 PHE 87 HB2 0.06 0.10 0.09 -0.04 3.15 3.36 3kp0A1 PHE 87 HB3 0.05 0.04 0.11 -0.04 3.06 3.21 3kp0A1 PHE 87 HD2 0.00 0.03 -0.05 -0.04 7.28 7.22 3kp0A1 PHE 87 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 3kp0A1 PHE 87 HZ -0.00 0.03 -0.04 -0.04 7.32 7.26 3kp0A1 GLU 88 H -0.63 0.00 -0.62 -0.55 8.60 6.80 3kp0A1 GLU 88 HA -0.51 0.18 0.34 -0.75 4.29 3.54 3kp0A1 GLU 88 HB2 -0.38 0.09 0.03 -0.04 2.09 1.79 3kp0A1 GLU 88 HB3 -0.99 -0.01 0.02 -0.04 1.99 0.96 3kp0A1 GLU 88 HG2 -0.29 0.01 -0.13 -0.04 2.34 1.88 3kp0A1 GLU 88 HG3 -0.28 0.09 -0.07 -0.04 2.34 2.04 3kp0A1 ASP 89 H -0.19 0.19 -0.01 -0.55 8.40 7.84 3kp0A1 ASP 89 HA -0.05 0.15 0.64 -0.75 4.63 4.62 3kp0A1 ASP 89 HB2 0.08 0.00 0.13 -0.04 2.71 2.88 3kp0A1 ASP 89 HB3 0.17 0.23 0.12 -0.04 2.70 3.18 3kp0A1 ASP 90 H 0.04 0.24 -0.22 -0.55 8.40 7.91 3kp0A1 ASP 90 HA 0.14 0.04 0.33 -0.75 4.63 4.38 3kp0A1 ASP 90 HB2 0.14 0.12 0.03 -0.04 2.71 2.96 3kp0A1 ASP 90 HB3 0.14 0.08 -0.07 -0.04 2.70 2.82 3kp0A1 ILE 91 H 0.04 0.36 -0.28 -0.55 8.25 7.81 3kp0A1 ILE 91 HA 0.07 0.06 0.43 -0.75 4.18 3.99 3kp0A1 ILE 91 HB -0.00 0.13 0.03 -0.04 1.89 2.00 3kp0A1 ILE 91 HG12 0.11 -0.02 0.06 -0.04 1.49 1.60 3kp0A1 ILE 91 HG13 0.15 0.27 0.11 -0.04 1.21 1.70 3kp0A1 ILE 91 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 3kp0A1 ILE 91 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.84 3kp0A1 ARG 92 H -0.01 0.38 -0.57 -0.55 8.46 7.71 3kp0A1 ARG 92 HA -0.03 0.14 0.75 -0.75 4.34 4.45 3kp0A1 ARG 92 HB2 -0.11 0.15 0.16 -0.04 1.90 2.06 3kp0A1 ARG 92 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.68 3kp0A1 ARG 92 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.58 3kp0A1 ARG 92 HG3 -0.05 0.00 -0.00 -0.04 1.67 1.59 3kp0A1 ARG 92 HD2 -0.08 -0.00 0.04 -0.04 3.22 3.14 3kp0A1 ARG 92 HD3 -0.06 -0.00 0.06 -0.04 3.22 3.18 3kp0A1 ARG 93 H -0.01 0.16 0.06 -0.55 8.46 8.12 3kp0A1 ARG 93 HA -0.05 0.05 0.42 -0.75 4.34 4.00 3kp0A1 ARG 93 HB2 0.17 -0.01 0.11 -0.04 1.90 2.13 3kp0A1 ARG 93 HB3 0.13 0.05 0.04 -0.04 1.80 1.99 3kp0A1 ARG 93 HG2 0.12 0.02 -0.00 -0.04 1.67 1.77 3kp0A1 ARG 93 HG3 0.30 -0.06 0.06 -0.04 1.67 1.93 3kp0A1 ARG 93 HD2 0.16 0.01 -0.14 -0.04 3.22 3.21 3kp0A1 ARG 93 HD3 0.18 -0.03 -0.15 -0.04 3.22 3.18 3kp0A1 MET 94 H 0.06 0.62 -0.21 -0.55 8.47 8.40 3kp0A1 MET 94 HA 0.09 0.01 0.42 -0.75 4.52 4.29 3kp0A1 MET 94 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 3kp0A1 MET 94 HB3 0.08 0.07 -0.09 -0.04 2.03 2.05 3kp0A1 MET 94 HG2 0.11 0.00 -0.05 -0.04 2.63 2.66 3kp0A1 MET 94 HG3 0.11 -0.06 -0.07 -0.04 2.56 2.50 3kp0A1 MET 94 HE3 0.20 -0.04 -0.11 -0.04 2.10 2.11 3kp0A1 ARG 95 H 0.04 0.27 -0.34 -0.55 8.46 7.88 3kp0A1 ARG 95 HA 0.15 0.07 0.23 -0.75 4.34 4.03 3kp0A1 ARG 95 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 3kp0A1 ARG 95 HB3 -0.01 0.05 0.09 -0.04 1.80 1.89 3kp0A1 ARG 95 HG2 0.12 0.03 -0.00 -0.04 1.67 1.77 3kp0A1 ARG 95 HG3 0.14 0.01 0.04 -0.04 1.67 1.81 3kp0A1 ARG 95 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 3kp0A1 ARG 95 HD3 -0.11 -0.02 -0.04 -0.04 3.22 3.01 3kp0A1 MET 96 H 0.03 0.28 -0.36 -0.55 8.47 7.87 3kp0A1 MET 96 HA 0.08 0.09 0.43 -0.75 4.52 4.37 3kp0A1 MET 96 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 3kp0A1 MET 96 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.94 3kp0A1 MET 96 HG2 -0.08 0.00 -0.03 -0.04 2.63 2.49 3kp0A1 MET 96 HG3 -0.08 0.13 0.01 -0.04 2.56 2.58 3kp0A1 MET 96 HE3 -0.27 -0.01 -0.14 -0.04 2.10 1.64 3kp0A1 ALA 97 H 0.10 0.48 -0.11 -0.55 8.40 8.32 3kp0A1 ALA 97 HA 0.12 0.02 0.47 -0.75 4.34 4.19 3kp0A1 ALA 97 HB3 0.09 -0.01 0.02 -0.04 1.41 1.46 3kp0A1 ALA 98 H 0.16 0.60 -0.07 -0.55 8.40 8.54 3kp0A1 ALA 98 HA 0.09 0.31 0.36 -0.75 4.34 4.34 3kp0A1 ALA 98 HB3 0.14 0.02 0.01 -0.04 1.41 1.54 3kp0A1 TRP 99 H 0.47 0.35 -0.29 -0.55 7.97 7.95 3kp0A1 TRP 99 HA 0.00 0.19 0.52 -0.75 4.62 4.57 3kp0A1 TRP 99 HB2 0.09 0.06 0.13 -0.04 3.23 3.47 3kp0A1 TRP 99 HB3 -0.01 -0.14 0.03 -0.04 3.23 3.07 3kp0A1 TRP 99 HD1 0.02 0.13 0.04 -0.04 7.22 7.37 3kp0A1 TRP 99 HE1 0.00 -0.05 -0.10 -0.04 10.20 10.01 3kp0A1 TRP 99 HE3 -0.03 -0.09 -0.31 -0.04 7.59 7.11 3kp0A1 TRP 99 HZ2 -0.00 -0.04 -0.09 -0.04 7.44 7.27 3kp0A1 TRP 99 HZ3 -0.02 0.03 -0.11 -0.04 7.13 6.99 3kp0A1 TRP 99 HH2 -0.01 -0.04 -0.04 -0.04 7.19 7.07 3kp0A1 HIS 100 H 0.31 0.35 -0.59 -0.55 8.41 7.94 3kp0A1 HIS 100 HA 0.10 0.23 0.76 -0.75 4.63 4.96 3kp0A1 HIS 100 HB2 0.10 0.04 0.20 -0.04 3.26 3.57 3kp0A1 HIS 100 HB3 0.08 -0.14 0.15 -0.04 3.20 3.25 3kp0A1 HIS 100 HD2 0.14 0.21 0.01 -0.04 6.97 7.28 3kp0A1 HIS 100 HE1 0.06 -0.07 -0.06 -0.04 7.75 7.64 3kp0A1 GLY 101 H 0.09 0.41 -0.22 -0.55 8.43 8.16 3kp0A1 GLY 101 HA2 0.01 0.08 0.18 -0.51 4.01 3.77 3kp0A1 GLY 101 HA3 0.05 0.14 0.75 -0.51 4.01 4.44 3kp0A1 ALA 102 H 0.10 0.24 -0.11 -0.55 8.40 8.08 3kp0A1 ALA 102 HA 0.06 0.14 0.42 -0.75 4.34 4.21 3kp0A1 ALA 102 HB3 0.07 -0.06 -0.16 -0.04 1.41 1.22 3kp0A1 ASP 103 H 0.05 0.23 0.27 -0.55 8.40 8.40 3kp0A1 ASP 103 HA -0.00 0.19 0.84 -0.75 4.63 4.90 3kp0A1 ASP 103 HB2 -0.10 0.17 0.27 -0.04 2.71 3.02 3kp0A1 ASP 103 HB3 -0.04 0.14 -0.05 -0.04 2.70 2.71 3kp0A1 HIS 104 H 0.10 0.25 -0.09 -0.55 8.41 8.12 3kp0A1 HIS 104 HA -0.06 0.21 0.71 -0.75 4.63 4.74 3kp0A1 HIS 104 HB2 -0.01 0.07 -0.27 -0.04 3.26 3.02 3kp0A1 HIS 104 HB3 0.05 -0.09 -0.26 -0.04 3.20 2.86 3kp0A1 HIS 104 HD2 0.13 0.44 -0.14 -0.04 6.97 7.35 3kp0A1 HIS 104 HE1 0.05 -0.05 -0.22 -0.04 7.75 7.48 3kp0A1 ILE 105 H 0.16 0.52 0.01 -0.55 8.25 8.40 3kp0A1 ILE 105 HA 0.02 0.13 0.76 -0.75 4.18 4.34 3kp0A1 ILE 105 HB 0.21 0.00 0.07 -0.04 1.89 2.13 3kp0A1 ILE 105 HG12 0.09 -0.01 -0.28 -0.04 1.49 1.25 3kp0A1 ILE 105 HG13 0.11 0.02 -0.13 -0.04 1.21 1.17 3kp0A1 ILE 105 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.86 3kp0A1 ILE 105 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 3kp0A1 MET 106 H -0.06 0.50 0.37 -0.55 8.47 8.73 3kp0A1 MET 106 HA -0.08 0.21 0.74 -0.75 4.52 4.63 3kp0A1 MET 106 HB2 -0.48 0.06 -0.21 -0.04 2.15 1.47 3kp0A1 MET 106 HB3 -0.16 -0.01 0.02 -0.04 2.03 1.84 3kp0A1 MET 106 HG2 -0.05 -0.09 -0.33 -0.04 2.63 2.12 3kp0A1 MET 106 HG3 -0.33 0.02 -0.24 -0.04 2.56 1.96 3kp0A1 MET 106 HE3 -0.99 0.02 -0.23 -0.04 2.10 0.85 3kp0A1 VAL 107 H -0.01 0.61 0.23 -0.55 8.24 8.51 3kp0A1 VAL 107 HA 0.08 0.12 0.95 -0.75 4.13 4.52 3kp0A1 VAL 107 HB -0.05 0.08 0.17 -0.04 2.12 2.29 3kp0A1 VAL 107 HG13 0.12 -0.04 -0.24 -0.04 0.97 0.78 3kp0A1 VAL 107 HG23 0.13 0.06 -0.14 -0.04 0.95 0.95 3kp0A1 ILE 108 H 0.06 0.11 0.02 -0.55 8.25 7.89 3kp0A1 ILE 108 HA -0.17 0.04 0.40 -0.75 4.18 3.69 3kp0A1 ILE 108 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 3kp0A1 ILE 108 HG12 -0.13 -0.00 -0.10 -0.04 1.49 1.21 3kp0A1 ILE 108 HG13 0.02 -0.05 -0.08 -0.04 1.21 1.05 3kp0A1 ILE 108 HG23 -0.21 0.06 -0.12 -0.04 0.93 0.62 3kp0A1 ILE 108 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.77 3kp0A1 ARG 109 H -0.26 0.06 0.17 -0.55 8.46 7.88 3kp0A1 ARG 109 HA 0.01 0.24 0.57 -0.75 4.34 4.40 3kp0A1 ARG 109 HB2 -0.16 -0.07 0.05 -0.04 1.90 1.68 3kp0A1 ARG 109 HB3 -0.07 0.00 0.10 -0.04 1.80 1.80 3kp0A1 ARG 109 HG2 0.09 0.06 0.10 -0.04 1.67 1.89 3kp0A1 ARG 109 HG3 -0.06 -0.07 0.15 -0.04 1.67 1.66 3kp0A1 ARG 109 HD2 0.01 0.04 0.03 -0.04 3.22 3.27 3kp0A1 ARG 109 HD3 0.11 0.19 0.08 -0.04 3.22 3.56 3kp0A1 THR 110 H 0.02 0.38 0.00 -0.55 8.28 8.13 3kp0A1 THR 110 HA 0.02 0.07 0.08 -0.75 4.39 3.81 3kp0A1 THR 110 HB 0.07 -0.04 -0.57 -0.04 4.32 3.74 3kp0A1 THR 110 HG23 0.06 0.02 -0.18 -0.04 1.22 1.08 3kp0A1 ALA 111 H 0.02 0.49 0.18 -0.55 8.40 8.53 3kp0A1 ALA 111 HA -0.03 -0.01 0.28 -0.75 4.34 3.83 3kp0A1 ALA 111 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3kp0A1 GLY 112 H -0.04 0.11 0.15 -0.55 8.43 8.10 3kp0A1 GLY 112 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 3kp0A1 GLY 112 HA3 0.01 0.17 0.44 -0.51 4.01 4.12 3kp0A1 GLN 113 H -0.27 0.59 -0.21 -0.55 8.47 8.04 3kp0A1 GLN 113 HA -1.62 0.08 0.31 -0.75 4.36 2.38 3kp0A1 GLN 113 HB2 -0.32 0.10 0.04 -0.04 2.15 1.92 3kp0A1 GLN 113 HB3 -0.23 -0.06 -0.03 -0.04 2.02 1.66 3kp0A1 GLN 113 HG2 -0.13 0.03 -0.09 -0.04 2.40 2.17 3kp0A1 GLN 113 HG3 -0.33 0.01 0.14 -0.04 2.39 2.17 3kp0A1 GLN 113 HE21 0.13 0.25 0.17 -0.04 6.97 7.47 3kp0A1 GLN 113 HE22 0.13 0.04 0.08 -0.04 7.69 7.91 3kp0A1 SER 114 H -0.18 0.05 -0.42 -0.55 8.46 7.36 3kp0A1 SER 114 HA -0.13 0.03 0.29 -0.75 4.49 3.92 3kp0A1 SER 114 HB2 -0.16 0.01 -0.03 -0.04 3.95 3.72 3kp0A1 SER 114 HB3 -0.33 0.04 -0.09 -0.04 3.93 3.51 3kp0A1 HIS 115 H -0.06 0.62 -0.41 -0.55 8.41 8.01 3kp0A1 HIS 115 HA 0.03 0.08 0.63 -0.75 4.63 4.62 3kp0A1 HIS 115 HB2 0.03 0.14 0.07 -0.04 3.26 3.46 3kp0A1 HIS 115 HB3 0.06 -0.02 0.10 -0.04 3.20 3.30 3kp0A1 HIS 115 HD2 -0.01 -0.05 -0.00 -0.04 6.97 6.86 3kp0A1 HIS 115 HE1 -0.00 0.17 -0.01 -0.04 7.75 7.87 3kp0A1 TYR 116 H 0.03 0.39 -0.23 -0.55 8.29 7.93 3kp0A1 TYR 116 HA 0.04 0.02 0.53 -0.75 4.56 4.39 3kp0A1 TYR 116 HB2 0.01 0.10 0.21 -0.04 3.06 3.34 3kp0A1 TYR 116 HB3 0.01 0.13 -0.01 -0.04 2.98 3.07 3kp0A1 TYR 116 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.05 3kp0A1 TYR 116 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 3kp0A1 ASP 117 H 0.11 0.17 0.11 -0.55 8.40 8.24 3kp0A1 ASP 117 HA 0.07 0.09 0.43 -0.75 4.63 4.46 3kp0A1 ASP 117 HB2 0.07 0.03 0.08 -0.04 2.71 2.86 3kp0A1 ASP 117 HB3 0.05 -0.02 0.19 -0.04 2.70 2.87 3kp0A1 GLY 118 H 0.08 0.53 -0.49 -0.55 8.43 8.00 3kp0A1 GLY 118 HA2 0.02 -0.04 0.26 -0.51 4.01 3.74 3kp0A1 GLY 118 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 3kp0A1 LEU 119 H 0.00 0.08 0.11 -0.55 8.37 8.02 3kp0A1 LEU 119 HA 0.03 0.09 0.53 -0.75 4.35 4.25 3kp0A1 LEU 119 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.53 3kp0A1 LEU 119 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 3kp0A1 LEU 119 HG -0.01 -0.06 0.04 -0.04 1.64 1.56 3kp0A1 LEU 119 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 3kp0A1 LEU 119 HD23 -0.03 0.04 -0.19 -0.04 0.89 0.66 3kp0A1 ILE 120 H 0.05 0.20 0.22 -0.55 8.25 8.16 3kp0A1 ILE 120 HA -0.06 0.19 0.73 -0.75 4.18 4.29 3kp0A1 ILE 120 HB -0.04 -0.03 0.03 -0.04 1.89 1.81 3kp0A1 ILE 120 HG12 0.18 0.02 0.07 -0.04 1.49 1.72 3kp0A1 ILE 120 HG13 0.07 0.05 -0.13 -0.04 1.21 1.16 3kp0A1 ILE 120 HG23 -0.29 0.02 -0.07 -0.04 0.93 0.54 3kp0A1 ILE 120 HD13 0.23 -0.03 -0.13 -0.04 0.88 0.90 3kp0A1 GLU 121 H -0.05 0.21 0.10 -0.55 8.60 8.32 3kp0A1 GLU 121 HA -0.05 0.10 1.05 -0.75 4.29 4.64 3kp0A1 GLU 121 HB2 -0.06 -0.02 -0.08 -0.04 2.09 1.89 3kp0A1 GLU 121 HB3 -0.10 0.01 -0.09 -0.04 1.99 1.76 3kp0A1 GLU 121 HG2 -0.05 -0.02 -0.47 -0.04 2.34 1.75 3kp0A1 GLU 121 HG3 -0.06 0.03 -0.13 -0.04 2.34 2.14 3kp0A1 GLY 122 H -0.08 0.01 0.20 -0.55 8.43 8.02 3kp0A1 GLY 122 HA2 -0.05 0.33 0.46 -0.51 4.01 4.24 3kp0A1 GLY 122 HA3 -0.03 -0.03 0.57 -0.51 4.01 4.01 3kp0A1 THR 123 H 0.02 0.08 0.21 -0.55 8.28 8.04 3kp0A1 THR 123 HA 0.06 0.30 0.99 -0.75 4.39 4.98 3kp0A1 THR 123 HB 0.36 0.04 0.16 -0.04 4.32 4.84 3kp0A1 THR 123 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 3kp0A1 PRO 124 HA 0.02 0.12 0.50 -0.51 4.44 4.57 3kp0A1 PRO 124 HB2 0.04 0.16 -0.06 -0.04 2.28 2.38 3kp0A1 PRO 124 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 3kp0A1 PRO 124 HG2 0.03 0.05 -0.03 -0.04 2.03 2.04 3kp0A1 PRO 124 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 3kp0A1 PRO 124 HD2 0.05 0.12 -0.02 -0.04 3.68 3.80 3kp0A1 PRO 124 HD3 0.02 0.11 -0.25 -0.04 3.65 3.49 3kp0A1 GLN 125 H 0.00 0.07 0.13 -0.55 8.47 8.12 3kp0A1 GLN 125 HA -0.02 0.13 0.75 -0.75 4.36 4.47 3kp0A1 GLN 125 HB2 -0.12 -0.05 0.07 -0.04 2.15 2.01 3kp0A1 GLN 125 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.05 3kp0A1 GLN 125 HG2 0.03 -0.00 -0.14 -0.04 2.40 2.24 3kp0A1 GLN 125 HG3 -0.01 0.11 -0.04 -0.04 2.39 2.40 3kp0A1 GLN 125 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.98 3kp0A1 GLN 125 HE22 0.10 0.03 -0.02 -0.04 7.69 7.77 3kp0A1 GLY 126 H 0.05 0.61 0.40 -0.55 8.43 8.94 3kp0A1 GLY 126 HA2 0.09 0.05 0.63 -0.51 4.01 4.27 3kp0A1 GLY 126 HA3 0.10 0.30 0.53 -0.51 4.01 4.42 3kp0A1 ILE 127 H 0.08 0.15 0.16 -0.55 8.25 8.09 3kp0A1 ILE 127 HA 0.12 0.20 0.84 -0.75 4.18 4.59 3kp0A1 ILE 127 HB 0.05 -0.04 0.08 -0.04 1.89 1.95 3kp0A1 ILE 127 HG12 0.07 -0.05 0.04 -0.04 1.49 1.51 3kp0A1 ILE 127 HG13 0.06 0.04 -0.01 -0.04 1.21 1.26 3kp0A1 ILE 127 HG23 0.07 0.02 0.04 -0.04 0.93 1.01 3kp0A1 ILE 127 HD13 0.08 0.04 -0.42 -0.04 0.88 0.53 3kp0A1 GLY 128 H 0.09 0.22 0.03 -0.55 8.43 8.23 3kp0A1 GLY 128 HA2 0.05 0.06 0.26 -0.51 4.01 3.87 3kp0A1 GLY 128 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 3kp0A1 GLY 129 H 0.09 0.05 -0.79 -0.55 8.43 7.24 3kp0A1 GLY 129 HA2 0.06 0.05 -0.04 -0.51 4.01 3.57 3kp0A1 GLY 129 HA3 0.02 0.28 -0.02 -0.51 4.01 3.78 3kp0A1 VAL 130 H 0.08 0.39 0.03 -0.55 8.24 8.19 3kp0A1 VAL 130 HA 0.12 0.05 0.56 -0.75 4.13 4.11 3kp0A1 VAL 130 HB 0.12 0.12 -0.04 -0.04 2.12 2.28 3kp0A1 VAL 130 HG13 0.14 0.01 -0.25 -0.04 0.97 0.83 3kp0A1 VAL 130 HG23 0.18 -0.06 -0.08 -0.04 0.95 0.95 3kp0A1 PRO 131 HA 0.10 0.00 0.78 -0.51 4.44 4.81 3kp0A1 PRO 131 HB2 0.09 0.03 -0.04 -0.04 2.28 2.32 3kp0A1 PRO 131 HB3 0.15 0.05 -0.02 -0.04 2.02 2.17 3kp0A1 PRO 131 HG2 0.09 0.17 -0.35 -0.04 2.03 1.89 3kp0A1 PRO 131 HG3 0.10 0.01 -0.16 -0.04 2.03 1.95 3kp0A1 PRO 131 HD2 0.12 0.11 0.19 -0.04 3.68 4.06 3kp0A1 PRO 131 HD3 0.10 0.09 0.25 -0.04 3.65 4.05 3kp0A1 ILE 132 H 0.10 0.13 0.12 -0.55 8.25 8.04 3kp0A1 ILE 132 HA 0.10 0.04 0.43 -0.75 4.18 3.99 3kp0A1 ILE 132 HB 0.12 -0.01 0.17 -0.04 1.89 2.13 3kp0A1 ILE 132 HG12 0.10 -0.06 0.05 -0.04 1.49 1.54 3kp0A1 ILE 132 HG13 0.20 0.01 0.03 -0.04 1.21 1.41 3kp0A1 ILE 132 HG23 0.32 0.02 -0.10 -0.04 0.93 1.13 3kp0A1 ILE 132 HD13 0.14 0.01 -0.25 -0.04 0.88 0.74 3kp0A1 THR 133 H 0.04 0.13 0.23 -0.55 8.28 8.13 3kp0A1 THR 133 HA 0.05 0.29 0.76 -0.75 4.39 4.73 3kp0A1 THR 133 HB -0.02 -0.06 0.15 -0.04 4.32 4.35 3kp0A1 THR 133 HG23 0.02 0.08 -0.54 -0.04 1.22 0.74 3kp0A1 ARG 134 H -0.01 0.19 0.25 -0.55 8.46 8.34 3kp0A1 ARG 134 HA 0.09 0.21 0.61 -0.75 4.34 4.50 3kp0A1 ARG 134 HB2 0.03 0.02 0.17 -0.04 1.90 2.09 3kp0A1 ARG 134 HB3 -0.03 -0.02 0.19 -0.04 1.80 1.89 3kp0A1 ARG 134 HG2 0.19 0.02 -0.04 -0.04 1.67 1.80 3kp0A1 ARG 134 HG3 0.13 0.07 0.05 -0.04 1.67 1.88 3kp0A1 ARG 134 HD2 0.21 -0.07 0.02 -0.04 3.22 3.34 3kp0A1 ARG 134 HD3 0.20 0.13 -0.04 -0.04 3.22 3.46 3kp0A1 LYS 135 H -0.06 0.03 0.13 -0.55 8.42 7.97 3kp0A1 LYS 135 HA 0.18 0.19 0.40 -0.75 4.32 4.35 3kp0A1 LYS 135 HB2 -0.07 0.14 0.26 -0.04 1.87 2.17 3kp0A1 LYS 135 HB3 -0.05 -0.07 0.13 -0.04 1.79 1.76 3kp0A1 LYS 135 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 3kp0A1 LYS 135 HG3 0.23 0.05 0.06 -0.04 1.46 1.76 3kp0A1 LYS 135 HD2 0.04 0.19 0.10 -0.04 1.69 1.98 3kp0A1 LYS 135 HD3 0.08 -0.11 -0.04 -0.04 1.68 1.57 3kp0A1 LYS 135 HE2 0.12 0.08 0.01 -0.04 2.99 3.16 3kp0A1 LYS 135 HE3 0.16 0.01 0.02 -0.04 2.99 3.14 3kp0A1 GLN 136 H -0.15 0.11 -0.16 -0.55 8.47 7.72 3kp0A1 GLN 136 HA -0.92 0.01 0.37 -0.75 4.36 3.06 3kp0A1 GLN 136 HB2 -0.52 0.03 0.14 -0.04 2.15 1.75 3kp0A1 GLN 136 HB3 -0.18 -0.07 0.14 -0.04 2.02 1.87 3kp0A1 GLN 136 HG2 -0.65 -0.07 -0.04 -0.04 2.40 1.60 3kp0A1 GLN 136 HG3 -0.24 -0.02 0.01 -0.04 2.39 2.10 3kp0A1 GLN 136 HE21 0.21 0.07 -0.15 -0.04 6.97 7.06 3kp0A1 GLN 136 HE22 0.08 -0.07 -0.19 -0.04 7.69 7.47 3kp0A1 VAL 137 H -0.03 0.33 -0.25 -0.55 8.24 7.75 3kp0A1 VAL 137 HA 0.06 -0.02 0.45 -0.75 4.13 3.86 3kp0A1 VAL 137 HB 0.12 0.12 0.22 -0.04 2.12 2.54 3kp0A1 VAL 137 HG13 0.18 0.03 -0.21 -0.04 0.97 0.92 3kp0A1 VAL 137 HG23 0.26 -0.05 0.01 -0.04 0.95 1.12 3kp0A1 ARG 138 H 0.05 0.64 -0.06 -0.55 8.46 8.53 3kp0A1 ARG 138 HA 0.17 0.13 0.53 -0.75 4.34 4.41 3kp0A1 ARG 138 HB2 0.13 0.02 0.22 -0.04 1.90 2.23 3kp0A1 ARG 138 HB3 0.19 -0.01 -0.00 -0.04 1.80 1.94 3kp0A1 ARG 138 HG2 0.25 0.04 0.02 -0.04 1.67 1.94 3kp0A1 ARG 138 HG3 0.19 0.01 0.07 -0.04 1.67 1.90 3kp0A1 ARG 138 HD2 0.29 -0.11 -0.03 -0.04 3.22 3.33 3kp0A1 ARG 138 HD3 0.20 0.09 0.02 -0.04 3.22 3.49 3kp0A1 ALA 139 H -0.10 0.61 -0.10 -0.55 8.40 8.27 3kp0A1 ALA 139 HA -0.13 0.12 0.41 -0.75 4.34 3.98 3kp0A1 ALA 139 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 3kp0A1 GLN 140 H -0.13 0.55 0.09 -0.55 8.47 8.43 3kp0A1 GLN 140 HA -0.04 -0.06 0.37 -0.75 4.36 3.88 3kp0A1 GLN 140 HB2 -0.19 0.11 0.11 -0.04 2.15 2.14 3kp0A1 GLN 140 HB3 -0.12 -0.01 0.03 -0.04 2.02 1.88 3kp0A1 GLN 140 HG2 0.20 -0.04 0.05 -0.04 2.40 2.57 3kp0A1 GLN 140 HG3 0.11 0.05 0.10 -0.04 2.39 2.61 3kp0A1 GLN 140 HE21 0.24 -0.04 -0.01 -0.04 6.97 7.12 3kp0A1 GLN 140 HE22 0.25 0.05 0.02 -0.04 7.69 7.96 3kp0A1 ARG 141 H -0.30 0.50 -0.43 -0.55 8.46 7.67 3kp0A1 ARG 141 HA -0.34 -0.02 0.53 -0.75 4.34 3.76 3kp0A1 ARG 141 HB2 -0.31 -0.02 0.13 -0.04 1.90 1.66 3kp0A1 ARG 141 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 3kp0A1 ARG 141 HG2 0.09 0.24 0.05 -0.04 1.67 2.00 3kp0A1 ARG 141 HG3 0.14 -0.09 -0.03 -0.04 1.67 1.65 3kp0A1 ARG 141 HD2 -0.14 -0.14 0.12 -0.04 3.22 3.02 3kp0A1 ARG 141 HD3 0.03 0.26 0.13 -0.04 3.22 3.61 3kp0A1 LYS 142 H -0.40 0.57 -0.09 -0.55 8.42 7.94 3kp0A1 LYS 142 HA -0.35 0.05 0.59 -0.75 4.32 3.86 3kp0A1 LYS 142 HB2 -1.58 0.07 0.16 -0.04 1.87 0.48 3kp0A1 LYS 142 HB3 -0.45 0.12 0.25 -0.04 1.79 1.68 3kp0A1 LYS 142 HG2 -0.21 -0.10 -0.15 -0.04 1.46 0.96 3kp0A1 LYS 142 HG3 -0.34 -0.01 0.07 -0.04 1.46 1.13 3kp0A1 LYS 142 HD2 -0.40 -0.04 -0.01 -0.04 1.69 1.20 3kp0A1 LYS 142 HD3 -0.20 0.08 0.05 -0.04 1.68 1.57 3kp0A1 LYS 142 HE2 -0.07 -0.11 0.01 -0.04 2.99 2.79 3kp0A1 LYS 142 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 3kp0A1 ALA 143 H -0.16 0.44 -0.12 -0.55 8.40 8.02 3kp0A1 ALA 143 HA -0.05 0.04 0.53 -0.75 4.34 4.11 3kp0A1 ALA 143 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.41 3kp0A1 LEU 144 H -0.09 0.63 -0.02 -0.55 8.37 8.33 3kp0A1 LEU 144 HA 0.00 -0.05 0.47 -0.75 4.35 4.02 3kp0A1 LEU 144 HB2 -0.09 0.12 0.17 -0.04 1.64 1.79 3kp0A1 LEU 144 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 3kp0A1 LEU 144 HG -0.04 0.06 0.08 -0.04 1.64 1.70 3kp0A1 LEU 144 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 3kp0A1 LEU 144 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 3kp0A1 ASP 145 H -0.03 0.41 -0.35 -0.55 8.40 7.88 3kp0A1 ASP 145 HA 0.01 0.02 0.51 -0.75 4.63 4.42 3kp0A1 ASP 145 HB2 0.03 0.16 0.19 -0.04 2.71 3.05 3kp0A1 ASP 145 HB3 0.05 -0.01 0.04 -0.04 2.70 2.74 3kp0A1 LEU 146 H -0.01 0.33 -0.19 -0.55 8.37 7.96 3kp0A1 LEU 146 HA 0.02 0.12 0.50 -0.75 4.35 4.24 3kp0A1 LEU 146 HB2 0.01 0.10 0.23 -0.04 1.64 1.94 3kp0A1 LEU 146 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 3kp0A1 LEU 146 HG -0.01 0.20 0.14 -0.04 1.64 1.92 3kp0A1 LEU 146 HD13 -0.02 -0.06 0.01 -0.04 0.93 0.82 3kp0A1 LEU 146 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3kp0A1 ILE 147 H 0.03 0.61 0.08 -0.55 8.25 8.42 3kp0A1 ILE 147 HA 0.10 -0.02 0.36 -0.75 4.18 3.87 3kp0A1 ILE 147 HB 0.04 0.03 0.06 -0.04 1.89 1.99 3kp0A1 ILE 147 HG12 0.10 -0.04 0.03 -0.04 1.49 1.54 3kp0A1 ILE 147 HG13 0.05 0.10 0.04 -0.04 1.21 1.35 3kp0A1 ILE 147 HG23 0.12 0.00 -0.15 -0.04 0.93 0.87 3kp0A1 ILE 147 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.75 3kp0A1 GLU 148 H 0.01 0.54 -0.43 -0.55 8.60 8.17 3kp0A1 GLU 148 HA -0.03 0.11 0.55 -0.75 4.29 4.17 3kp0A1 GLU 148 HB2 -0.04 0.07 -0.06 -0.04 2.09 2.03 3kp0A1 GLU 148 HB3 -0.02 0.08 0.08 -0.04 1.99 2.10 3kp0A1 GLU 148 HG2 -0.01 0.23 0.04 -0.04 2.34 2.56 3kp0A1 GLU 148 HG3 -0.03 -0.06 -0.33 -0.04 2.34 1.88 3kp0A1 GLU 149 H -0.00 0.44 -0.11 -0.55 8.60 8.38 3kp0A1 GLU 149 HA -0.03 0.04 0.66 -0.75 4.29 4.20 3kp0A1 GLU 150 H 0.03 0.51 -0.06 -0.55 8.60 8.53 3kp0A1 GLU 150 HA 0.03 0.01 0.40 -0.75 4.29 3.98 3kp0A1 GLU 150 HB2 0.13 -0.05 0.01 -0.04 2.09 2.14 3kp0A1 GLU 150 HB3 0.12 0.16 0.11 -0.04 1.99 2.34 3kp0A1 GLU 150 HG2 0.40 0.05 -0.22 -0.04 2.34 2.52 3kp0A1 GLU 150 HG3 0.24 -0.02 -0.15 -0.04 2.34 2.37 3kp0A1 VAL 151 H -0.09 0.39 -0.17 -0.55 8.24 7.82 3kp0A1 VAL 151 HA -0.47 0.10 0.55 -0.75 4.13 3.55 3kp0A1 VAL 151 HB -0.27 0.00 0.04 -0.04 2.12 1.86 3kp0A1 VAL 151 HG13 -0.51 0.04 -0.12 -0.04 0.97 0.33 3kp0A1 VAL 151 HG23 -0.09 0.07 0.10 -0.04 0.95 0.99 3kp0A1 GLY 152 H -0.09 0.39 -0.25 -0.55 8.43 7.93 3kp0A1 GLY 152 HA2 -0.07 0.03 0.30 -0.51 4.01 3.77 3kp0A1 GLY 152 HA3 -0.09 -0.00 0.59 -0.51 4.01 3.99 3kp0A1 ARG 153 H -0.08 0.29 0.05 -0.55 8.46 8.16 3kp0A1 ARG 153 HA -0.06 0.06 0.53 -0.75 4.34 4.11 3kp0A1 ARG 153 HB2 -0.07 0.14 -0.04 -0.04 1.90 1.89 3kp0A1 ARG 153 HB3 -0.08 -0.06 -0.16 -0.04 1.80 1.45 3kp0A1 ARG 153 HG2 -0.08 0.18 -0.30 -0.04 1.67 1.42 3kp0A1 ARG 153 HG3 -0.06 -0.08 -0.02 -0.04 1.67 1.47 3kp0A1 ARG 153 HD2 -0.07 -0.05 -0.12 -0.04 3.22 2.94 3kp0A1 ARG 153 HD3 -0.07 0.02 -0.10 -0.04 3.22 3.04 3kp0A1 PRO 154 HA -0.07 -0.01 0.33 -0.51 4.44 4.18 3kp0A1 PRO 154 HB2 -0.16 0.03 -0.10 -0.04 2.28 2.00 3kp0A1 PRO 154 HB3 -0.09 0.01 0.06 -0.04 2.02 1.95 3kp0A1 PRO 154 HG2 -0.11 0.06 0.03 -0.04 2.03 1.98 3kp0A1 PRO 154 HG3 -0.08 0.02 0.05 -0.04 2.03 1.98 3kp0A1 PRO 154 HD2 -0.07 0.14 0.21 -0.04 3.68 3.92 3kp0A1 PRO 154 HD3 -0.06 0.12 0.08 -0.04 3.65 3.75 3kp0A1 ILE 155 H -0.09 0.17 0.14 -0.55 8.25 7.93 3kp0A1 ILE 155 HA -0.11 0.32 0.90 -0.75 4.18 4.54 3kp0A1 ILE 155 HB -0.01 -0.06 0.05 -0.04 1.89 1.82 3kp0A1 ILE 155 HG12 -0.02 0.15 -0.08 -0.04 1.49 1.49 3kp0A1 ILE 155 HG13 -0.04 0.06 -0.26 -0.04 1.21 0.93 3kp0A1 ILE 155 HG23 0.04 -0.06 -0.34 -0.04 0.93 0.53 3kp0A1 ILE 155 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.70 3kp0A1 ASN 156 H -0.20 0.68 0.21 -0.55 8.53 8.67 3kp0A1 ASN 156 HA -0.15 0.15 0.69 -0.75 4.76 4.70 3kp0A1 ASN 156 HB2 -0.57 -0.08 0.18 -0.04 2.88 2.37 3kp0A1 ASN 156 HB3 -0.38 -0.02 -0.07 -0.04 2.79 2.27 3kp0A1 ASN 156 HD21 -1.56 0.43 0.15 -0.04 7.03 6.01 3kp0A1 ASN 156 HD22 -1.43 -0.09 0.08 -0.04 7.74 6.25 3kp0A1 TYR 157 H 0.14 0.28 0.29 -0.55 8.29 8.45 3kp0A1 TYR 157 HA 0.07 0.16 0.76 -0.75 4.56 4.79 3kp0A1 TYR 157 HB2 0.00 0.08 0.17 -0.04 3.06 3.28 3kp0A1 TYR 157 HB3 -0.03 -0.05 0.27 -0.04 2.98 3.13 3kp0A1 TYR 157 HD2 -0.03 0.03 -0.00 -0.04 7.15 7.10 3kp0A1 TYR 157 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 3kp0A1 HIS 158 H -0.21 0.53 0.42 -0.55 8.41 8.60 3kp0A1 HIS 158 HA -0.12 0.41 1.01 -0.75 4.63 5.18 3kp0A1 HIS 158 HB2 0.41 0.06 -0.35 -0.04 3.26 3.34 3kp0A1 HIS 158 HB3 -0.05 -0.11 -0.11 -0.04 3.20 2.89 3kp0A1 HIS 158 HD2 -0.20 -0.10 -0.27 -0.04 6.97 6.36 3kp0A1 HIS 158 HE1 -0.17 0.01 -0.34 -0.04 7.75 7.20 3kp0A1 SER 159 H -0.35 0.56 0.32 -0.55 8.46 8.45 3kp0A1 SER 159 HA 0.13 0.06 0.41 -0.75 4.49 4.33 3kp0A1 SER 159 HB2 -0.35 0.04 -0.18 -0.04 3.95 3.41 3kp0A1 SER 159 HB3 0.25 0.04 0.09 -0.04 3.93 4.27 3kp0A1 TYR 160 H 0.44 0.20 0.20 -0.55 8.29 8.59 3kp0A1 TYR 160 HA 0.13 0.12 1.04 -0.75 4.56 5.10 3kp0A1 TYR 160 HB2 -0.04 -0.02 0.12 -0.04 3.06 3.09 3kp0A1 TYR 160 HB3 -0.12 -0.08 0.02 -0.04 2.98 2.77 3kp0A1 TYR 160 HD2 -0.20 0.03 -0.04 -0.04 7.15 6.90 3kp0A1 TYR 160 HE2 -0.47 0.01 -0.29 -0.04 6.85 6.06 3kp0A1 VAL 161 H 0.09 0.46 0.16 -0.55 8.24 8.40 3kp0A1 VAL 161 HA -0.12 0.20 0.83 -0.75 4.13 4.29 3kp0A1 VAL 161 HB 0.01 0.15 0.13 -0.04 2.12 2.37 3kp0A1 VAL 161 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.86 3kp0A1 VAL 161 HG23 0.10 0.01 -0.25 -0.04 0.95 0.77 3kp0A1 SER 162 H -0.00 0.02 -0.29 -0.55 8.46 7.64 3kp0A1 SER 162 HA -0.03 0.21 0.85 -0.75 4.49 4.77 3kp0A1 SER 162 HB2 -0.11 0.00 0.00 -0.04 3.95 3.81 3kp0A1 SER 162 HB3 0.00 -0.20 0.15 -0.04 3.93 3.84 3kp0A1 GLY 163 H -0.01 -0.00 0.09 -0.55 8.43 7.97 3kp0A1 GLY 163 HA2 -0.08 0.09 0.44 -0.51 4.01 3.95 3kp0A1 GLY 163 HA3 -0.06 0.19 0.47 -0.51 4.01 4.10 3kp0A1 VAL 164 H -0.04 0.56 0.20 -0.55 8.24 8.41 3kp0A1 VAL 164 HA -0.00 0.07 0.66 -0.75 4.13 4.10 3kp0A1 VAL 164 HB 0.04 -0.00 0.10 -0.04 2.12 2.21 3kp0A1 VAL 164 HG13 0.03 -0.02 0.04 -0.04 0.97 0.97 3kp0A1 VAL 164 HG23 0.05 0.09 -0.17 -0.04 0.95 0.88 3kp0A1 ALA 165 H -0.01 0.17 -0.44 -0.55 8.40 7.57 3kp0A1 ALA 165 HA 0.01 0.13 0.45 -0.75 4.34 4.17 3kp0A1 ALA 165 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3kp0A1 GLY 166 H -0.02 0.25 -0.28 -0.55 8.43 7.83 3kp0A1 GLY 166 HA2 -0.08 0.19 0.37 -0.51 4.01 3.98 3kp0A1 GLY 166 HA3 -0.05 0.09 0.18 -0.51 4.01 3.72 3kp0A1 PRO 167 HA -0.02 0.06 0.36 -0.51 4.44 4.33 3kp0A1 PRO 167 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3kp0A1 PRO 167 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 3kp0A1 PRO 167 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 3kp0A1 PRO 167 HG3 0.00 0.18 0.17 -0.04 2.03 2.34 3kp0A1 PRO 167 HD2 -0.01 0.04 -0.04 -0.04 3.68 3.63 3kp0A1 PRO 167 HD3 -0.02 0.14 0.06 -0.04 3.65 3.79 3kp0A1 ASP 168 H -0.02 0.07 -0.48 -0.55 8.40 7.43 3kp0A1 ASP 168 HA -0.02 0.04 0.40 -0.75 4.63 4.29 3kp0A1 ASP 168 HB2 -0.03 0.29 0.03 -0.04 2.71 2.96 3kp0A1 ASP 168 HB3 -0.02 -0.05 -0.07 -0.04 2.70 2.51 3kp0A1 ILE 169 H -0.11 0.48 -0.08 -0.55 8.25 7.99 3kp0A1 ILE 169 HA -0.20 -0.05 0.34 -0.75 4.18 3.52 3kp0A1 ILE 169 HB -0.40 0.09 0.06 -0.04 1.89 1.61 3kp0A1 ILE 169 HG12 -0.11 -0.12 0.01 -0.04 1.49 1.22 3kp0A1 ILE 169 HG13 -0.12 0.36 0.16 -0.04 1.21 1.57 3kp0A1 ILE 169 HG23 -0.95 -0.02 -0.01 -0.04 0.93 -0.09 3kp0A1 ILE 169 HD13 -0.10 -0.01 0.00 -0.04 0.88 0.73 3kp0A1 ALA 170 H -0.13 0.54 -0.27 -0.55 8.40 7.99 3kp0A1 ALA 170 HA -0.04 0.04 0.36 -0.75 4.34 3.95 3kp0A1 ALA 170 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 3kp0A1 VAL 171 H -0.03 0.45 -0.11 -0.55 8.24 8.00 3kp0A1 VAL 171 HA -0.03 0.04 0.41 -0.75 4.13 3.79 3kp0A1 VAL 171 HB -0.03 0.23 0.23 -0.04 2.12 2.52 3kp0A1 VAL 171 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 3kp0A1 VAL 171 HG23 -0.05 0.01 0.05 -0.04 0.95 0.92 3kp0A1 MET 172 H -0.01 0.34 -0.03 -0.55 8.47 8.22 3kp0A1 MET 172 HA 0.08 0.00 0.33 -0.75 4.52 4.18 3kp0A1 MET 172 HB2 0.02 -0.01 0.09 -0.04 2.15 2.20 3kp0A1 MET 172 HB3 0.01 0.07 0.03 -0.04 2.03 2.11 3kp0A1 MET 172 HG2 0.12 0.03 0.04 -0.04 2.63 2.77 3kp0A1 MET 172 HG3 0.07 -0.08 -0.02 -0.04 2.56 2.48 3kp0A1 MET 172 HE3 0.24 0.00 -0.10 -0.04 2.10 2.20 3kp0A1 PHE 173 H 0.14 0.67 -0.37 -0.55 8.34 8.23 3kp0A1 PHE 173 HA 0.08 -0.06 0.48 -0.75 4.62 4.37 3kp0A1 PHE 173 HB2 0.04 0.16 0.12 -0.04 3.15 3.43 3kp0A1 PHE 173 HB3 0.05 0.03 -0.12 -0.04 3.06 2.98 3kp0A1 PHE 173 HD2 0.03 -0.01 -0.22 -0.04 7.28 7.03 3kp0A1 PHE 173 HE2 0.02 -0.11 -0.30 -0.04 7.38 6.95 3kp0A1 PHE 173 HZ 0.03 -0.14 -0.03 -0.04 7.32 7.14 3kp0A1 ALA 174 H 0.19 0.63 -0.01 -0.55 8.40 8.65 3kp0A1 ALA 174 HA 0.27 0.05 0.45 -0.75 4.34 4.36 3kp0A1 ALA 174 HB3 0.13 -0.01 0.10 -0.04 1.41 1.58 3kp0A1 GLU 175 H 0.10 0.53 -0.07 -0.55 8.60 8.62 3kp0A1 GLU 175 HA 0.12 0.07 0.35 -0.75 4.29 4.07 3kp0A1 GLU 175 HB2 0.08 0.01 0.05 -0.04 2.09 2.19 3kp0A1 GLU 175 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 3kp0A1 GLU 175 HG2 -0.01 0.01 -0.16 -0.04 2.34 2.15 3kp0A1 GLU 175 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.20 3kp0A1 GLU 176 H 0.15 0.35 -0.32 -0.55 8.60 8.23 3kp0A1 GLU 176 HA 0.07 0.16 0.42 -0.75 4.29 4.20 3kp0A1 GLU 176 HB2 0.17 0.02 0.06 -0.04 2.09 2.29 3kp0A1 GLU 176 HB3 0.14 -0.06 0.08 -0.04 1.99 2.10 3kp0A1 GLU 176 HG2 0.13 -0.01 0.01 -0.04 2.34 2.42 3kp0A1 GLU 176 HG3 0.15 -0.16 0.02 -0.04 2.34 2.31 3kp0A1 GLY 177 H 0.13 0.33 -0.49 -0.55 8.43 7.86 3kp0A1 GLY 177 HA2 0.08 0.07 0.30 -0.51 4.01 3.96 3kp0A1 GLY 177 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 3kp0A1 VAL 178 H 0.08 0.29 -0.17 -0.55 8.24 7.88 3kp0A1 VAL 178 HA 0.11 -0.01 0.64 -0.75 4.13 4.12 3kp0A1 VAL 178 HB -0.21 0.02 0.05 -0.04 2.12 1.94 3kp0A1 VAL 178 HG13 -0.63 -0.05 -0.22 -0.04 0.97 0.03 3kp0A1 VAL 178 HG23 -0.28 -0.02 -0.06 -0.04 0.95 0.55 3kp0A1 ASN 179 H 0.07 0.19 0.29 -0.55 8.53 8.53 3kp0A1 ASN 179 HA 0.06 0.07 0.25 -0.75 4.76 4.39 3kp0A1 ASN 179 HB2 0.04 -0.09 0.02 -0.04 2.88 2.81 3kp0A1 ASN 179 HB3 -0.00 0.07 -0.10 -0.04 2.79 2.72 3kp0A1 ASN 179 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.91 3kp0A1 ASN 179 HD22 -0.02 0.21 -0.06 -0.04 7.74 7.83 3kp0A1 GLY 180 H -0.05 0.41 0.12 -0.55 8.43 8.37 3kp0A1 GLY 180 HA2 -0.10 0.18 0.86 -0.51 4.01 4.44 3kp0A1 GLY 180 HA3 0.05 -0.04 0.21 -0.51 4.01 3.72 3kp0A1 ALA 181 H -0.33 0.73 0.29 -0.55 8.40 8.54 3kp0A1 ALA 181 HA -0.83 0.17 0.69 -0.75 4.34 3.61 3kp0A1 ALA 181 HB3 0.02 -0.00 -0.16 -0.04 1.41 1.22 3kp0A1 HIS 182 H 0.17 0.32 0.27 -0.55 8.41 8.63 3kp0A1 HIS 182 HA -0.03 0.32 0.85 -0.75 4.63 5.02 3kp0A1 HIS 182 HB2 -0.20 -0.15 0.15 -0.04 3.26 3.01 3kp0A1 HIS 182 HB3 -0.05 -0.07 -0.11 -0.04 3.20 2.93 3kp0A1 HIS 182 HD2 0.10 -0.05 -0.19 -0.04 6.97 6.78 3kp0A1 HIS 182 HE1 -0.44 0.02 -0.19 -0.04 7.75 7.10 3kp0A1 GLN 183 H -0.02 0.55 0.11 -0.55 8.47 8.57 3kp0A1 GLN 183 HA -0.01 0.00 0.47 -0.75 4.36 4.07 3kp0A1 GLN 183 HB2 -0.01 0.09 -0.44 -0.04 2.15 1.75 3kp0A1 GLN 183 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 3kp0A1 GLN 183 HG2 -0.01 0.10 -0.03 -0.04 2.40 2.42 3kp0A1 GLN 183 HG3 -0.01 0.04 -0.17 -0.04 2.39 2.21 3kp0A1 GLN 183 HE21 -0.08 -0.15 -0.07 -0.04 6.97 6.63 3kp0A1 GLN 183 HE22 -0.04 0.42 0.05 -0.04 7.69 8.08 3kp0A1 ASP 184 H -0.03 0.16 -0.08 -0.55 8.40 7.90 3kp0A1 ASP 184 HA -0.13 0.28 0.70 -0.75 4.63 4.73 3kp0A1 ASP 184 HB2 0.00 0.11 -0.13 -0.04 2.71 2.66 3kp0A1 ASP 184 HB3 0.05 -0.07 0.16 -0.04 2.70 2.79 3kp0A1 PRO 185 HA -0.27 0.06 0.30 -0.51 4.44 4.03 3kp0A1 PRO 185 HB2 -1.85 -0.00 -0.14 -0.04 2.28 0.25 3kp0A1 PRO 185 HB3 -0.68 0.20 -0.00 -0.04 2.02 1.49 3kp0A1 PRO 185 HG2 -1.57 0.03 -0.03 -0.04 2.03 0.43 3kp0A1 PRO 185 HG3 -1.05 0.13 0.03 -0.04 2.03 1.10 3kp0A1 PRO 185 HD2 -0.41 0.12 0.16 -0.04 3.68 3.50 3kp0A1 PRO 185 HD3 -0.34 0.25 0.05 -0.04 3.65 3.57 3kp0A1 GLN 186 H -0.21 0.10 -0.58 -0.55 8.47 7.23 3kp0A1 GLN 186 HA 0.06 0.10 0.53 -0.75 4.36 4.30 3kp0A1 GLN 186 HB2 0.01 0.04 -0.06 -0.04 2.15 2.09 3kp0A1 GLN 186 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 3kp0A1 GLN 186 HG2 0.07 0.02 -0.03 -0.04 2.40 2.42 3kp0A1 GLN 186 HG3 -0.11 -0.04 -0.01 -0.04 2.39 2.19 3kp0A1 GLN 186 HE21 -0.03 0.14 0.25 -0.04 6.97 7.29 3kp0A1 GLN 186 HE22 -0.06 -0.06 0.07 -0.04 7.69 7.60 3kp0A1 TYR 187 H 0.12 0.62 -0.03 -0.55 8.29 8.45 3kp0A1 TYR 187 HA 0.34 0.10 0.48 -0.75 4.56 4.73 3kp0A1 TYR 187 HB2 0.07 0.00 0.12 -0.04 3.06 3.21 3kp0A1 TYR 187 HB3 0.02 0.05 0.12 -0.04 2.98 3.13 3kp0A1 TYR 187 HD2 -0.05 -0.01 -0.18 -0.04 7.15 6.87 3kp0A1 TYR 187 HE2 -0.14 0.01 -0.08 -0.04 6.85 6.60 3kp0A1 ASN 188 H 0.10 0.19 -0.24 -0.55 8.53 8.03 3kp0A1 ASN 188 HA 0.05 0.00 0.29 -0.75 4.76 4.35 3kp0A1 ASN 188 HB2 -0.03 0.19 0.05 -0.04 2.88 3.05 3kp0A1 ASN 188 HB3 -0.02 0.01 -0.13 -0.04 2.79 2.62 3kp0A1 ASN 188 HD21 -0.03 0.26 -0.02 -0.04 7.03 7.20 3kp0A1 ASN 188 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.60 3kp0A1 VAL 189 H -0.03 0.21 -0.35 -0.55 8.24 7.52 3kp0A1 VAL 189 HA -0.05 0.25 0.40 -0.75 4.13 3.99 3kp0A1 VAL 189 HB 0.02 -0.00 0.15 -0.04 2.12 2.25 3kp0A1 VAL 189 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.81 3kp0A1 VAL 189 HG23 0.15 0.05 -0.07 -0.04 0.95 1.04 3kp0A1 LEU 190 H -0.25 0.47 0.00 -0.55 8.37 8.05 3kp0A1 LEU 190 HA -0.32 0.07 0.12 -0.75 4.35 3.47 3kp0A1 LEU 190 HB2 -1.35 -0.00 0.10 -0.04 1.64 0.34 3kp0A1 LEU 190 HB3 -0.85 0.01 -0.00 -0.04 1.64 0.76 3kp0A1 LEU 190 HG -0.26 0.08 0.14 -0.04 1.64 1.56 3kp0A1 LEU 190 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 3kp0A1 LEU 190 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.59 3kp0A1 TYR 191 H -0.46 0.41 -0.07 -0.55 8.29 7.62 3kp0A1 TYR 191 HA -0.18 0.25 0.82 -0.75 4.56 4.70 3kp0A1 TYR 191 HB2 -0.99 -0.01 0.05 -0.04 3.06 2.07 3kp0A1 TYR 191 HB3 -0.32 -0.00 0.05 -0.04 2.98 2.66 3kp0A1 TYR 191 HD2 -0.40 0.06 0.04 -0.04 7.15 6.81 3kp0A1 TYR 191 HE2 -0.07 0.03 -0.11 -0.04 6.85 6.66 3kp0A1 ARG 192 H -0.20 0.23 -0.04 -0.55 8.46 7.90 3kp0A1 ARG 192 HA -0.00 0.24 0.92 -0.75 4.34 4.74 3kp0A1 ARG 192 HB2 -0.08 -0.02 0.10 -0.04 1.90 1.86 3kp0A1 ARG 192 HB3 -0.18 -0.02 0.07 -0.04 1.80 1.63 3kp0A1 ARG 192 HG2 -0.06 -0.02 -0.19 -0.04 1.67 1.36 3kp0A1 ARG 192 HG3 0.02 -0.12 -0.06 -0.04 1.67 1.46 3kp0A1 ARG 192 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 3kp0A1 ARG 192 HD3 0.03 0.22 -0.09 -0.04 3.22 3.33 3kp0A1 ASN 193 H -0.09 0.27 -0.23 -0.55 8.53 7.93 3kp0A1 ASN 193 HA -0.05 0.19 0.37 -0.75 4.76 4.52 3kp0A1 ASN 193 HB2 -0.03 0.06 -0.11 -0.04 2.88 2.76 3kp0A1 ASN 193 HB3 0.02 0.08 0.01 -0.04 2.79 2.86 3kp0A1 ASN 193 HD21 -0.02 -0.10 0.05 -0.04 7.03 6.93 3kp0A1 ASN 193 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 3kp0A1 ILE 194 H -0.03 0.47 -0.25 -0.55 8.25 7.88 3kp0A1 ILE 194 HA 0.02 0.08 0.74 -0.75 4.18 4.26 3kp0A1 ILE 194 HB -0.03 -0.13 -0.12 -0.04 1.89 1.58 3kp0A1 ILE 194 HG12 -0.02 0.08 0.02 -0.04 1.49 1.54 3kp0A1 ILE 194 HG13 -0.06 0.11 -0.13 -0.04 1.21 1.09 3kp0A1 ILE 194 HG23 -0.01 0.07 -0.09 -0.04 0.93 0.86 3kp0A1 ILE 194 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.60 3kp0A1 ASN 195 H -0.01 0.42 -0.05 -0.55 8.53 8.34 3kp0A1 ASN 195 HA -0.05 0.21 0.43 -0.75 4.76 4.59 3kp0A1 ASN 195 HB2 -0.04 0.11 -0.35 -0.04 2.88 2.56 3kp0A1 ASN 195 HB3 -0.03 0.02 -0.36 -0.04 2.79 2.37 3kp0A1 ASN 195 HD21 -0.16 0.29 0.19 -0.04 7.03 7.32 3kp0A1 ASN 195 HD22 -0.11 0.30 0.14 -0.04 7.74 8.03 3kp0A1 MET 196 H -0.14 0.30 0.15 -0.55 8.47 8.24 3kp0A1 MET 196 HA 0.09 0.09 0.21 -0.75 4.52 4.16 3kp0A1 MET 196 HB2 -0.08 -0.02 0.01 -0.04 2.15 2.02 3kp0A1 MET 196 HB3 -0.08 0.08 0.06 -0.04 2.03 2.05 3kp0A1 MET 196 HG2 -0.39 0.10 0.15 -0.04 2.63 2.45 3kp0A1 MET 196 HG3 -1.22 -0.02 -0.04 -0.04 2.56 1.24 3kp0A1 MET 196 HE3 -0.13 0.06 -0.19 -0.04 2.10 1.79 3kp0A1 ILE 197 H -0.24 0.22 -0.03 -0.55 8.25 7.65 3kp0A1 ILE 197 HA 0.03 0.10 0.47 -0.75 4.18 4.03 3kp0A1 ILE 197 HB -0.08 -0.00 0.05 -0.04 1.89 1.82 3kp0A1 ILE 197 HG12 -0.24 -0.01 0.04 -0.04 1.49 1.25 3kp0A1 ILE 197 HG13 -0.36 0.04 0.12 -0.04 1.21 0.96 3kp0A1 ILE 197 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 3kp0A1 ILE 197 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 3kp0A1 ARG 198 H -0.02 0.14 -0.29 -0.55 8.46 7.74 3kp0A1 ARG 198 HA 0.04 0.10 0.52 -0.75 4.34 4.25 3kp0A1 ARG 198 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 3kp0A1 ARG 198 HB3 0.00 0.09 -0.02 -0.04 1.80 1.83 3kp0A1 ARG 198 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 3kp0A1 ARG 198 HG3 0.02 0.07 -0.04 -0.04 1.67 1.68 3kp0A1 ARG 198 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 3kp0A1 ARG 198 HD3 0.02 -0.04 -0.29 -0.04 3.22 2.87 3kp0A1 SER 199 H 0.05 0.34 -0.25 -0.55 8.46 8.06 3kp0A1 SER 199 HA -0.01 0.08 0.35 -0.75 4.49 4.15 3kp0A1 SER 199 HB2 0.03 0.35 -0.09 -0.04 3.95 4.20 3kp0A1 SER 199 HB3 0.10 0.01 0.01 -0.04 3.93 4.00 3kp0A1 PHE 200 H 0.33 0.47 -0.16 -0.55 8.34 8.42 3kp0A1 PHE 200 HA -0.06 0.04 0.55 -0.75 4.62 4.39 3kp0A1 PHE 200 HB2 0.16 0.13 0.12 -0.04 3.15 3.53 3kp0A1 PHE 200 HB3 0.10 0.02 -0.03 -0.04 3.06 3.10 3kp0A1 PHE 200 HD2 -0.27 0.11 0.00 -0.04 7.28 7.09 3kp0A1 PHE 200 HE2 -0.32 0.02 -0.12 -0.04 7.38 6.92 3kp0A1 PHE 200 HZ -0.46 -0.03 -0.14 -0.04 7.32 6.65 3kp0A1 ILE 201 H 0.19 0.43 -0.11 -0.55 8.25 8.21 3kp0A1 ILE 201 HA 0.13 0.06 0.59 -0.75 4.18 4.20 3kp0A1 ILE 201 HB 0.10 0.18 0.23 -0.04 1.89 2.36 3kp0A1 ILE 201 HG12 0.11 -0.02 0.09 -0.04 1.49 1.62 3kp0A1 ILE 201 HG13 0.15 -0.05 0.07 -0.04 1.21 1.34 3kp0A1 ILE 201 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 3kp0A1 ILE 201 HD13 0.09 0.02 0.03 -0.04 0.88 0.98 3kp0A1 ASP 202 H 0.05 0.36 -0.46 -0.55 8.40 7.80 3kp0A1 ASP 202 HA 0.03 0.04 0.54 -0.75 4.63 4.48 3kp0A1 ASP 202 HB2 0.00 0.24 0.20 -0.04 2.71 3.11 3kp0A1 ASP 202 HB3 -0.01 -0.09 -0.04 -0.04 2.70 2.52 3kp0A1 ALA 203 H -0.03 0.30 -0.16 -0.55 8.40 7.96 3kp0A1 ALA 203 HA -0.05 0.02 0.38 -0.75 4.34 3.93 3kp0A1 ALA 203 HB3 -0.16 0.03 0.09 -0.04 1.41 1.33 3kp0A1 CYS 204 H -0.00 0.30 -0.43 -0.55 8.50 7.82 3kp0A1 CYS 204 HA -0.31 0.08 0.37 -0.75 4.58 3.97 3kp0A1 CYS 204 HB2 -0.28 0.07 0.11 -0.04 2.97 2.83 3kp0A1 CYS 204 HB3 -1.54 0.00 0.02 -0.04 2.97 1.41 3kp0A1 GLU 205 H -0.06 0.24 -0.18 -0.55 8.60 8.06 3kp0A1 GLU 205 HA 0.01 0.06 0.52 -0.75 4.29 4.12 3kp0A1 GLU 205 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 3kp0A1 GLU 205 HB3 0.01 0.03 0.22 -0.04 1.99 2.21 3kp0A1 GLU 205 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 3kp0A1 GLU 205 HG3 0.03 0.04 -0.06 -0.04 2.34 2.32 3kp0A1 SER 206 H -0.01 0.47 0.07 -0.55 8.46 8.44 3kp0A1 SER 206 HA -0.00 -0.02 0.32 -0.75 4.49 4.04 3kp0A1 SER 206 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 3kp0A1 SER 206 HB3 -0.02 0.03 -0.13 -0.04 3.93 3.78 3kp0A1 LYS 207 H -0.00 0.65 -0.40 -0.55 8.42 8.11 3kp0A1 LYS 207 HA 0.03 0.01 0.33 -0.75 4.32 3.94 3kp0A1 LYS 207 HB2 0.00 0.12 0.08 -0.04 1.87 2.03 3kp0A1 LYS 207 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 3kp0A1 LYS 207 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.34 3kp0A1 LYS 207 HG3 0.06 0.08 -0.00 -0.04 1.46 1.56 3kp0A1 LYS 207 HD2 0.18 0.02 -0.07 -0.04 1.69 1.77 3kp0A1 LYS 207 HD3 0.09 0.02 0.00 -0.04 1.68 1.76 3kp0A1 LYS 207 HE2 0.14 -0.09 -0.09 -0.04 2.99 2.91 3kp0A1 LYS 207 HE3 0.21 0.03 0.01 -0.04 2.99 3.19 3kp0A1 THR 208 H 0.02 0.46 -0.13 -0.55 8.28 8.07 3kp0A1 THR 208 HA 0.10 0.05 0.36 -0.75 4.39 4.14 3kp0A1 THR 208 HB 0.08 0.04 0.14 -0.04 4.32 4.53 3kp0A1 THR 208 HG23 0.13 -0.02 -0.29 -0.04 1.22 1.01 3kp0A1 ILE 209 H 0.06 0.53 -0.00 -0.55 8.25 8.29 3kp0A1 ILE 209 HA 0.07 -0.01 0.42 -0.75 4.18 3.91 3kp0A1 ILE 209 HB 0.04 0.11 -0.01 -0.04 1.89 1.99 3kp0A1 ILE 209 HG12 -0.05 0.01 0.02 -0.04 1.49 1.43 3kp0A1 ILE 209 HG13 0.02 0.13 0.07 -0.04 1.21 1.39 3kp0A1 ILE 209 HG23 0.01 -0.03 -0.34 -0.04 0.93 0.52 3kp0A1 ILE 209 HD13 -0.00 -0.07 -0.09 -0.04 0.88 0.68 3kp0A1 MET 210 H 0.09 0.41 -0.38 -0.55 8.47 8.05 3kp0A1 MET 210 HA 0.15 0.04 0.42 -0.75 4.52 4.37 3kp0A1 MET 210 HB2 0.06 0.06 0.11 -0.04 2.15 2.33 3kp0A1 MET 210 HB3 0.05 0.02 -0.14 -0.04 2.03 1.92 3kp0A1 MET 210 HG2 0.09 0.00 -0.11 -0.04 2.63 2.57 3kp0A1 MET 210 HG3 0.08 -0.01 -0.07 -0.04 2.56 2.52 3kp0A1 MET 210 HE3 -0.03 0.02 -0.21 -0.04 2.10 1.84 3kp0A1 ALA 211 H 0.12 0.49 -0.20 -0.55 8.40 8.27 3kp0A1 ALA 211 HA 0.08 0.05 0.47 -0.75 4.34 4.19 3kp0A1 ALA 211 HB3 0.09 0.00 -0.00 -0.04 1.41 1.46 3kp0A1 TRP 212 H 0.32 0.52 -0.13 -0.55 7.97 8.13 3kp0A1 TRP 212 HA 0.03 0.02 0.49 -0.75 4.62 4.41 3kp0A1 TRP 212 HB2 0.04 -0.07 0.08 -0.04 3.23 3.24 3kp0A1 TRP 212 HB3 0.04 0.16 0.16 -0.04 3.23 3.55 3kp0A1 TRP 212 HD1 0.03 -0.06 0.01 -0.04 7.22 7.17 3kp0A1 TRP 212 HE1 0.02 -0.06 -0.05 -0.04 10.20 10.07 3kp0A1 TRP 212 HE3 0.04 0.11 -0.18 -0.04 7.59 7.52 3kp0A1 TRP 212 HZ2 0.02 0.07 -0.05 -0.04 7.44 7.43 3kp0A1 TRP 212 HZ3 0.03 0.16 -0.07 -0.04 7.13 7.21 3kp0A1 TRP 212 HH2 0.02 0.11 -0.02 -0.04 7.19 7.26 3kp0A1 ALA 213 H 0.42 0.37 -0.24 -0.55 8.40 8.40 3kp0A1 ALA 213 HA -0.14 0.08 0.37 -0.75 4.34 3.90 3kp0A1 ALA 213 HB3 0.33 -0.01 0.12 -0.04 1.41 1.82 3kp0A1 ASP 214 H 0.01 0.30 -0.83 -0.55 8.40 7.33 3kp0A1 ASP 214 HA 0.00 0.03 0.30 -0.75 4.63 4.20 3kp0A1 ASP 214 HB2 -0.10 0.02 -0.21 -0.04 2.71 2.37 3kp0A1 ASP 214 HB3 -0.03 0.06 0.17 -0.04 2.70 2.87 3kp0A1 MET 215 H 0.06 0.27 -0.26 -0.55 8.47 7.99 3kp0A1 MET 215 HA 0.06 0.17 0.45 -0.75 4.52 4.45 3kp0A1 MET 215 HB2 0.04 -0.06 -0.04 -0.04 2.15 2.05 3kp0A1 MET 215 HB3 -0.01 -0.07 -0.10 -0.04 2.03 1.80 3kp0A1 MET 215 HG2 0.06 0.18 -0.07 -0.04 2.63 2.76 3kp0A1 MET 215 HG3 0.10 -0.05 -0.12 -0.04 2.56 2.45 3kp0A1 MET 215 HE3 0.00 -0.04 -0.41 -0.04 2.10 1.61 3kp0A1 ALA 216 H -0.06 0.36 0.38 -0.55 8.40 8.53 3kp0A1 ALA 216 HA -0.28 0.24 0.89 -0.75 4.34 4.44 3kp0A1 ALA 216 HB3 -1.18 -0.03 0.06 -0.04 1.41 0.23 3kp0A1 GLN 217 H -0.20 0.67 0.33 -0.55 8.47 8.73 3kp0A1 GLN 217 HA -0.14 0.34 1.08 -0.75 4.36 4.89 3kp0A1 GLN 217 HB2 -0.05 0.07 -0.10 -0.04 2.15 2.03 3kp0A1 GLN 217 HB3 -0.05 -0.07 0.16 -0.04 2.02 2.02 3kp0A1 GLN 217 HG2 -0.06 -0.02 -0.13 -0.04 2.40 2.15 3kp0A1 GLN 217 HG3 -0.04 -0.00 -0.05 -0.04 2.39 2.25 3kp0A1 GLN 217 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 3kp0A1 GLN 217 HE22 -0.01 -0.06 -0.16 -0.04 7.69 7.41 3kp0A1 ILE 218 H -0.17 0.46 0.28 -0.55 8.25 8.26 3kp0A1 ILE 218 HA -0.16 0.30 0.91 -0.75 4.18 4.47 3kp0A1 ILE 218 HB -0.61 -0.08 -0.06 -0.04 1.89 1.09 3kp0A1 ILE 218 HG12 -0.20 0.08 -0.34 -0.04 1.49 0.99 3kp0A1 ILE 218 HG13 -0.10 0.03 -0.36 -0.04 1.21 0.75 3kp0A1 ILE 218 HG23 -0.33 0.04 -0.15 -0.04 0.93 0.45 3kp0A1 ILE 218 HD13 -0.10 -0.00 -0.21 -0.04 0.88 0.52 3kp0A1 ASP 219 H -0.07 0.27 0.19 -0.55 8.40 8.24 3kp0A1 ASP 219 HA -0.01 0.17 0.78 -0.75 4.63 4.82 3kp0A1 ASP 219 HB2 0.01 -0.22 0.15 -0.04 2.71 2.61 3kp0A1 ASP 219 HB3 -0.00 0.20 0.04 -0.04 2.70 2.89 3kp0A1 GLY 223 H 0.07 0.17 0.00 -0.55 8.43 8.12 3kp0A1 GLY 223 HA2 0.37 0.23 0.85 -0.51 4.01 4.95 3kp0A1 GLY 223 HA3 0.16 0.04 0.32 -0.51 4.01 4.02 3kp0A1 ALA 224 H 0.07 0.20 -0.05 -0.55 8.40 8.07 3kp0A1 ALA 224 HA -0.05 0.14 0.73 -0.75 4.34 4.41 3kp0A1 ALA 224 HB3 -0.60 0.05 0.00 -0.04 1.41 0.82 3kp0A1 HIS 225 H 0.36 0.17 0.04 -0.55 8.41 8.45 3kp0A1 HIS 225 HA 0.03 0.11 0.37 -0.75 4.63 4.39 3kp0A1 HIS 225 HB2 0.04 0.02 -0.01 -0.04 3.26 3.27 3kp0A1 HIS 225 HB3 0.08 0.40 0.11 -0.04 3.20 3.75 3kp0A1 HIS 225 HD2 0.03 0.03 -0.21 -0.04 6.97 6.78 3kp0A1 HIS 225 HE1 0.16 0.10 0.06 -0.04 7.75 8.02 3kp0A1 ASN 226 H -0.47 0.05 -0.67 -0.55 8.53 6.90 3kp0A1 ASN 226 HA -0.38 0.07 0.38 -0.75 4.76 4.08 3kp0A1 ASN 226 HB2 -0.38 0.12 -0.04 -0.04 2.88 2.54 3kp0A1 ASN 226 HB3 -0.92 0.02 -0.06 -0.04 2.79 1.80 3kp0A1 ASN 226 HD21 0.11 -0.03 -0.00 -0.04 7.03 7.06 3kp0A1 ASN 226 HD22 0.04 0.10 0.05 -0.04 7.74 7.89 3kp0A1 ALA 227 H -0.02 0.40 -0.29 -0.55 8.40 7.94 3kp0A1 ALA 227 HA 0.11 0.06 0.32 -0.75 4.34 4.07 3kp0A1 ALA 227 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 3kp0A1 ASN 228 H -0.03 0.35 -0.77 -0.55 8.53 7.54 3kp0A1 ASN 228 HA -0.00 0.03 0.44 -0.75 4.76 4.48 3kp0A1 ASN 228 HB2 0.02 0.82 0.22 -0.04 2.88 3.90 3kp0A1 ASN 228 HB3 0.01 -0.10 -0.14 -0.04 2.79 2.52 3kp0A1 ASN 228 HD21 0.08 0.18 -0.12 -0.04 7.03 7.12 3kp0A1 ASN 228 HD22 0.06 -0.02 -0.08 -0.04 7.74 7.66 3kp0A1 ALA 229 H -0.07 0.40 -0.24 -0.55 8.40 7.95 3kp0A1 ALA 229 HA -0.11 0.12 0.61 -0.75 4.34 4.22 3kp0A1 ALA 229 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 3kp0A1 THR 230 H -0.05 0.22 0.08 -0.55 8.28 7.98 3kp0A1 THR 230 HA -0.02 0.06 0.40 -0.75 4.39 4.08 3kp0A1 THR 230 HB 0.06 0.03 0.18 -0.04 4.32 4.55 3kp0A1 THR 230 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 3kp0A1 ALA 231 H -0.05 0.95 -0.95 -0.55 8.40 7.80 3kp0A1 ALA 231 HA -0.02 0.07 0.82 -0.75 4.34 4.44 3kp0A1 ALA 231 HB3 -0.03 0.02 -0.28 -0.04 1.41 1.07 3kp0A1 ARG 232 H -0.05 0.13 0.04 -0.55 8.46 8.03 3kp0A1 ARG 232 HA -0.01 0.08 0.27 -0.75 4.34 3.92 3kp0A1 ARG 232 HB2 -0.09 -0.09 0.16 -0.04 1.90 1.84 3kp0A1 ARG 232 HB3 -0.03 0.02 0.04 -0.04 1.80 1.78 3kp0A1 ARG 232 HG2 -0.03 0.02 0.10 -0.04 1.67 1.72 3kp0A1 ARG 232 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 3kp0A1 ARG 232 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 3kp0A1 ARG 232 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 3kp0A1 GLU 233 H -0.25 0.12 -0.06 -0.55 8.60 7.86 3kp0A1 GLU 233 HA -0.09 0.26 0.95 -0.75 4.29 4.65 3kp0A1 GLU 233 HB2 -0.89 0.01 0.20 -0.04 2.09 1.37 3kp0A1 GLU 233 HB3 -3.01 -0.05 0.16 -0.04 1.99 -0.96 3kp0A1 GLU 233 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 3kp0A1 GLU 233 HG3 -0.07 0.04 -0.20 -0.04 2.34 2.07 3kp0A1 ALA 234 H 0.14 0.44 -0.10 -0.55 8.40 8.33 3kp0A1 ALA 234 HA -0.07 0.01 0.09 -0.75 4.34 3.62 3kp0A1 ALA 234 HB3 0.20 0.08 0.15 -0.04 1.41 1.80 3kp0A1 TRP 235 H 0.29 0.13 -0.31 -0.55 7.97 7.54 3kp0A1 TRP 235 HA -0.09 0.11 0.55 -0.75 4.62 4.43 3kp0A1 TRP 235 HB2 -0.11 0.02 0.08 -0.04 3.23 3.17 3kp0A1 TRP 235 HB3 -0.05 -0.04 -0.00 -0.04 3.23 3.10 3kp0A1 TRP 235 HD1 -0.22 -0.00 -0.12 -0.04 7.22 6.84 3kp0A1 TRP 235 HE1 -0.07 -0.01 -0.01 -0.04 10.20 10.06 3kp0A1 TRP 235 HE3 0.02 -0.03 -0.18 -0.04 7.59 7.36 3kp0A1 TRP 235 HZ2 -0.02 -0.00 0.01 -0.04 7.44 7.39 3kp0A1 TRP 235 HZ3 0.01 0.07 0.01 -0.04 7.13 7.18 3kp0A1 TRP 235 HH2 -0.01 0.02 0.02 -0.04 7.19 7.18 3kp0A1 LYS 236 H -0.80 0.62 -0.04 -0.55 8.42 7.65 3kp0A1 LYS 236 HA -0.64 0.10 0.58 -0.75 4.32 3.61 3kp0A1 LYS 236 HB2 -0.44 0.08 -0.08 -0.04 1.87 1.39 3kp0A1 LYS 236 HB3 -0.15 -0.06 -0.02 -0.04 1.79 1.51 3kp0A1 LYS 236 HG2 -0.51 -0.01 0.03 -0.04 1.46 0.93 3kp0A1 LYS 236 HG3 -1.46 0.01 0.06 -0.04 1.46 0.03 3kp0A1 LYS 236 HD2 -0.44 0.04 0.06 -0.04 1.69 1.31 3kp0A1 LYS 236 HD3 -0.14 -0.11 0.07 -0.04 1.68 1.46 3kp0A1 LYS 236 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 3kp0A1 LYS 236 HE3 -0.22 -0.00 0.04 -0.04 2.99 2.76 3kp0A1 VAL 237 H -0.14 0.36 -0.58 -0.55 8.24 7.33 3kp0A1 VAL 237 HA 0.03 0.18 0.56 -0.75 4.13 4.15 3kp0A1 VAL 237 HB -0.05 0.00 -0.11 -0.04 2.12 1.92 3kp0A1 VAL 237 HG13 -0.05 0.09 -0.16 -0.04 0.97 0.80 3kp0A1 VAL 237 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 3kp0A1 MET 238 H -0.01 0.27 -0.44 -0.55 8.47 7.74 3kp0A1 MET 238 HA -0.18 0.02 0.16 -0.75 4.52 3.77 3kp0A1 MET 238 HB2 0.10 0.08 0.06 -0.04 2.15 2.34 3kp0A1 MET 238 HB3 0.03 -0.04 0.01 -0.04 2.03 1.99 3kp0A1 MET 238 HG2 -0.64 -0.04 0.03 -0.04 2.63 1.94 3kp0A1 MET 238 HG3 -0.14 0.15 0.08 -0.04 2.56 2.61 3kp0A1 MET 238 HE3 0.05 -0.02 0.04 -0.04 2.10 2.13 3kp0A1 PRO 239 HA 0.17 0.14 0.62 -0.51 4.44 4.86 3kp0A1 PRO 239 HB2 0.27 0.01 -0.07 -0.04 2.28 2.45 3kp0A1 PRO 239 HB3 0.22 0.04 -0.20 -0.04 2.02 2.04 3kp0A1 PRO 239 HG2 0.32 0.18 0.02 -0.04 2.03 2.51 3kp0A1 PRO 239 HG3 0.30 0.04 0.00 -0.04 2.03 2.33 3kp0A1 PRO 239 HD2 0.27 0.20 -0.12 -0.04 3.68 3.99 3kp0A1 PRO 239 HD3 0.35 0.09 0.03 -0.04 3.65 4.08 3kp0A1 GLU 240 H 0.11 0.29 -0.28 -0.55 8.60 8.17 3kp0A1 GLU 240 HA -0.37 0.08 0.49 -0.75 4.29 3.73 3kp0A1 GLU 240 HB2 0.18 0.06 0.09 -0.04 2.09 2.37 3kp0A1 GLU 240 HB3 0.09 0.17 0.10 -0.04 1.99 2.31 3kp0A1 GLU 240 HG2 0.09 -0.01 -0.26 -0.04 2.34 2.11 3kp0A1 GLU 240 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 3kp0A1 LEU 241 H 0.07 0.47 -0.12 -0.55 8.37 8.25 3kp0A1 LEU 241 HA -0.00 -0.01 0.49 -0.75 4.35 4.07 3kp0A1 LEU 241 HB2 0.23 0.13 0.07 -0.04 1.64 2.02 3kp0A1 LEU 241 HB3 0.31 -0.04 -0.09 -0.04 1.64 1.79 3kp0A1 LEU 241 HG 0.01 0.32 -0.07 -0.04 1.64 1.87 3kp0A1 LEU 241 HD13 -0.10 0.00 -0.12 -0.04 0.93 0.67 3kp0A1 LEU 241 HD23 0.03 -0.06 -0.17 -0.04 0.89 0.65 3kp0A1 MET 242 H 0.23 0.42 -0.22 -0.55 8.47 8.34 3kp0A1 MET 242 HA 0.33 0.04 0.34 -0.75 4.52 4.47 3kp0A1 MET 242 HB2 0.15 0.12 0.09 -0.04 2.15 2.47 3kp0A1 MET 242 HB3 0.26 0.01 0.03 -0.04 2.03 2.29 3kp0A1 MET 242 HG2 0.34 -0.08 0.01 -0.04 2.63 2.87 3kp0A1 MET 242 HG3 0.32 0.43 0.21 -0.04 2.56 3.47 3kp0A1 MET 242 HE3 0.18 -0.00 -0.08 -0.04 2.10 2.16 3kp0A1 VAL 243 H -0.03 0.30 -0.37 -0.55 8.24 7.58 3kp0A1 VAL 243 HA 0.01 0.06 0.46 -0.75 4.13 3.90 3kp0A1 VAL 243 HB -0.47 0.06 0.16 -0.04 2.12 1.83 3kp0A1 VAL 243 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.62 3kp0A1 VAL 243 HG23 -0.48 0.03 0.01 -0.04 0.95 0.47 3kp0A1 GLN 244 H 0.00 0.65 -0.03 -0.55 8.47 8.55 3kp0A1 GLN 244 HA 0.03 -0.01 0.58 -0.75 4.36 4.21 3kp0A1 GLN 244 HB2 -0.06 0.13 0.21 -0.04 2.15 2.39 3kp0A1 GLN 244 HB3 -0.07 -0.13 0.02 -0.04 2.02 1.80 3kp0A1 GLN 244 HG2 -0.03 -0.08 0.04 -0.04 2.40 2.29 3kp0A1 GLN 244 HG3 0.15 0.07 0.03 -0.04 2.39 2.60 3kp0A1 GLN 244 HE21 0.15 -0.01 0.00 -0.04 6.97 7.08 3kp0A1 GLN 244 HE22 0.27 0.02 -0.01 -0.04 7.69 7.93 3kp0A1 HIS 245 H 0.01 0.81 -0.08 -0.55 8.41 8.61 3kp0A1 HIS 245 HA -0.07 -0.08 0.48 -0.75 4.63 4.21 3kp0A1 HIS 245 HB2 -0.13 0.13 0.09 -0.04 3.26 3.32 3kp0A1 HIS 245 HB3 -0.63 0.04 -0.05 -0.04 3.20 2.52 3kp0A1 HIS 245 HD2 0.01 -0.02 -0.40 -0.04 6.97 6.51 3kp0A1 HIS 245 HE1 -0.04 -0.10 -0.15 -0.04 7.75 7.42 3kp0A1 ALA 246 H 0.27 0.54 -0.21 -0.55 8.40 8.45 3kp0A1 ALA 246 HA 0.29 0.08 0.35 -0.75 4.34 4.31 3kp0A1 ALA 246 HB3 0.11 0.02 0.08 -0.04 1.41 1.58 3kp0A1 LEU 247 H 0.07 0.51 -0.10 -0.55 8.37 8.30 3kp0A1 LEU 247 HA 0.05 0.04 0.37 -0.75 4.35 4.06 3kp0A1 LEU 247 HB2 -0.02 -0.02 0.17 -0.04 1.64 1.72 3kp0A1 LEU 247 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 3kp0A1 LEU 247 HG 0.08 0.53 0.19 -0.04 1.64 2.39 3kp0A1 LEU 247 HD13 0.13 -0.04 -0.02 -0.04 0.93 0.96 3kp0A1 LEU 247 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 3kp0A1 ASN 248 H 0.00 0.36 -0.11 -0.55 8.53 8.23 3kp0A1 ASN 248 HA -0.04 -0.01 0.38 -0.75 4.76 4.33 3kp0A1 ASN 248 HB2 -0.08 -0.13 0.14 -0.04 2.88 2.77 3kp0A1 ASN 248 HB3 -0.01 0.14 0.09 -0.04 2.79 2.97 3kp0A1 ASN 248 HD21 -0.01 0.20 0.01 -0.04 7.03 7.19 3kp0A1 ASN 248 HD22 -0.00 0.04 -0.13 -0.04 7.74 7.60 3kp0A1 SER 249 H 0.05 0.37 -0.43 -0.55 8.46 7.91 3kp0A1 SER 249 HA 0.05 0.06 0.50 -0.75 4.49 4.34 3kp0A1 SER 249 HB2 -0.07 0.04 0.12 -0.04 3.95 4.00 3kp0A1 SER 249 HB3 -0.62 0.01 -0.03 -0.04 3.93 3.25 3kp0A1 ILE 250 H 0.09 0.66 0.08 -0.55 8.25 8.53 3kp0A1 ILE 250 HA 0.15 0.08 0.44 -0.75 4.18 4.10 3kp0A1 ILE 250 HB 0.07 0.03 0.11 -0.04 1.89 2.06 3kp0A1 ILE 250 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.46 3kp0A1 ILE 250 HG13 0.06 -0.03 -0.07 -0.04 1.21 1.14 3kp0A1 ILE 250 HG23 0.09 0.05 0.02 -0.04 0.93 1.05 3kp0A1 ILE 250 HD13 0.07 0.01 0.04 -0.04 0.88 0.96 3kp0A1 PHE 251 H 0.23 0.49 -0.19 -0.55 8.34 8.32 3kp0A1 PHE 251 HA 0.02 0.01 0.44 -0.75 4.62 4.34 3kp0A1 PHE 251 HB2 0.02 0.12 0.11 -0.04 3.15 3.36 3kp0A1 PHE 251 HB3 0.00 0.05 0.14 -0.04 3.06 3.21 3kp0A1 PHE 251 HD2 -0.01 0.04 -0.15 -0.04 7.28 7.13 3kp0A1 PHE 251 HE2 0.00 -0.03 -0.15 -0.04 7.38 7.16 3kp0A1 PHE 251 HZ 0.00 0.09 -0.03 -0.04 7.32 7.34 3kp0A1 SER 252 H 0.26 0.70 -0.06 -0.55 8.46 8.81 3kp0A1 SER 252 HA 0.13 -0.06 0.30 -0.75 4.49 4.11 3kp0A1 SER 252 HB2 0.13 0.08 0.13 -0.04 3.95 4.24 3kp0A1 SER 252 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 3kp0A1 LEU 253 H 0.14 0.58 -0.37 -0.55 8.37 8.17 3kp0A1 LEU 253 HA 0.08 0.17 0.30 -0.75 4.35 4.16 3kp0A1 LEU 253 HB2 0.21 0.09 0.10 -0.04 1.64 2.00 3kp0A1 LEU 253 HB3 0.11 0.02 0.11 -0.04 1.64 1.84 3kp0A1 LEU 253 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 3kp0A1 LEU 253 HD13 0.03 0.06 0.02 -0.04 0.93 0.99 3kp0A1 LEU 253 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 3kp0A1 LYS 254 H 0.01 0.51 -0.10 -0.55 8.42 8.28 3kp0A1 LYS 254 HA 0.01 0.07 0.46 -0.75 4.32 4.11 3kp0A1 LYS 254 HB2 -0.08 -0.01 0.06 -0.04 1.87 1.79 3kp0A1 LYS 254 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.77 3kp0A1 LYS 254 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 3kp0A1 LYS 254 HG3 0.00 0.09 0.07 -0.04 1.46 1.58 3kp0A1 LYS 254 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 3kp0A1 LYS 254 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 3kp0A1 LYS 254 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 3kp0A1 LYS 254 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3kp0A1 VAL 255 H -0.08 0.41 -0.32 -0.55 8.24 7.71 3kp0A1 VAL 255 HA 0.07 -0.02 0.54 -0.75 4.13 3.97 3kp0A1 VAL 255 HB -0.06 0.16 0.13 -0.04 2.12 2.31 3kp0A1 VAL 255 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 3kp0A1 VAL 255 HG23 -0.52 -0.02 -0.03 -0.04 0.95 0.34 3kp0A1 GLY 256 H 0.04 0.29 -0.11 -0.55 8.43 8.10 3kp0A1 GLY 256 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 3kp0A1 GLY 256 HA3 0.08 0.08 0.64 -0.51 4.01 4.30 3kp0A1 MET 257 H 0.05 0.18 0.14 -0.55 8.47 8.28 3kp0A1 MET 257 HA 0.05 0.03 0.38 -0.75 4.52 4.23 3kp0A1 MET 257 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 3kp0A1 MET 257 HB3 0.07 -0.04 -0.19 -0.04 2.03 1.82 3kp0A1 MET 257 HG2 0.04 0.06 -0.09 -0.04 2.63 2.59 3kp0A1 MET 257 HG3 0.05 0.02 -0.02 -0.04 2.56 2.57 3kp0A1 MET 257 HE3 0.04 0.00 -0.05 -0.04 2.10 2.06 3kp0A1 LYS 258 H 0.04 0.13 0.17 -0.55 8.42 8.21 3kp0A1 LYS 258 HA 0.02 0.14 0.60 -0.75 4.32 4.32 3kp0A1 LYS 258 HB2 0.03 0.07 0.14 -0.04 1.87 2.08 3kp0A1 LYS 258 HB3 0.02 -0.17 0.04 -0.04 1.79 1.64 3kp0A1 LYS 258 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 3kp0A1 LYS 258 HG3 0.02 0.11 0.06 -0.04 1.46 1.62 3kp0A1 LYS 258 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 3kp0A1 LYS 258 HD3 0.01 0.00 0.04 -0.04 1.68 1.70 3kp0A1 LYS 258 HE2 0.02 0.06 0.07 -0.04 2.99 3.10 3kp0A1 LYS 258 HE3 0.03 -0.04 0.07 -0.04 2.99 3.02 3kp0A1 LYS 259 H -0.03 0.17 0.20 -0.55 8.42 8.21 3kp0A1 LYS 259 HA -0.03 0.08 0.43 -0.75 4.32 4.05 3kp0A1 LYS 259 HB2 -0.14 -0.03 0.17 -0.04 1.87 1.84 3kp0A1 LYS 259 HB3 -0.16 0.05 0.08 -0.04 1.79 1.71 3kp0A1 LYS 259 HG2 -0.68 0.23 -0.21 -0.04 1.46 0.75 3kp0A1 LYS 259 HG3 -0.80 -0.05 0.01 -0.04 1.46 0.58 3kp0A1 LYS 259 HD2 -0.24 -0.04 0.00 -0.04 1.69 1.37 3kp0A1 LYS 259 HD3 -0.25 -0.02 0.00 -0.04 1.68 1.37 3kp0A1 LYS 259 HE2 -0.52 0.16 -0.07 -0.04 2.99 2.51 3kp0A1 LYS 259 HE3 -0.80 -0.06 -0.08 -0.04 2.99 2.01 3kp0A1 SER 260 H -0.01 0.03 -0.16 -0.55 8.46 7.76 3kp0A1 SER 260 HA -0.01 0.19 0.48 -0.75 4.49 4.39 3kp0A1 SER 260 HB2 -0.03 0.02 0.09 -0.04 3.95 4.00 3kp0A1 SER 260 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 3kp0A1 ASN 261 H 0.05 0.37 -0.60 -0.55 8.53 7.79 3kp0A1 ASN 261 HA 0.04 0.19 0.88 -0.75 4.76 5.12 3kp0A1 ASN 261 HB2 0.03 -0.06 0.06 -0.04 2.88 2.86 3kp0A1 ASN 261 HB3 -0.03 0.10 0.18 -0.04 2.79 3.00 3kp0A1 ASN 261 HD21 0.06 0.05 -0.05 -0.04 7.03 7.06 3kp0A1 ASN 261 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.63 3kp0A1 ILE 262 H 0.08 0.36 -0.17 -0.55 8.25 7.97 3kp0A1 ILE 262 HA 0.02 0.12 0.85 -0.75 4.18 4.42 3kp0A1 ILE 262 HB 0.36 0.07 0.23 -0.04 1.89 2.52 3kp0A1 ILE 262 HG12 0.10 -0.06 -0.14 -0.04 1.49 1.35 3kp0A1 ILE 262 HG13 0.09 0.17 -0.15 -0.04 1.21 1.28 3kp0A1 ILE 262 HG23 0.11 -0.03 -0.14 -0.04 0.93 0.83 3kp0A1 ILE 262 HD13 0.21 -0.01 -0.23 -0.04 0.88 0.81 3kp0A1 CYS 263 H -0.06 0.91 0.37 -0.55 8.50 9.16 3kp0A1 CYS 263 HA -0.01 0.19 0.81 -0.75 4.58 4.82 3kp0A1 CYS 263 HB2 -0.14 -0.02 0.01 -0.04 2.97 2.79 3kp0A1 CYS 263 HB3 -0.08 -0.06 -0.18 -0.04 2.97 2.61 3kp0A1 LEU 264 H -0.10 0.79 0.30 -0.55 8.37 8.81 3kp0A1 LEU 264 HA -0.05 -0.03 0.79 -0.75 4.35 4.31 3kp0A1 LEU 264 HB2 -0.32 0.21 0.20 -0.04 1.64 1.69 3kp0A1 LEU 264 HB3 -0.60 -0.07 -0.14 -0.04 1.64 0.79 3kp0A1 LEU 264 HG -0.47 -0.12 0.01 -0.04 1.64 1.03 3kp0A1 LEU 264 HD13 -0.36 0.04 -0.09 -0.04 0.93 0.48 3kp0A1 LEU 264 HD23 -1.51 0.01 -0.10 -0.04 0.89 -0.75 3kp0A1 SER 265 H 0.19 0.01 0.06 -0.55 8.46 8.17 3kp0A1 SER 265 HA -0.11 0.37 0.64 -0.75 4.49 4.63 3kp0A1 SER 265 HB2 -0.08 0.03 0.06 -0.04 3.95 3.92 3kp0A1 SER 265 HB3 0.04 -0.35 0.17 -0.04 3.93 3.74 3kp0A1 THR 266 H -0.05 0.88 0.24 -0.55 8.28 8.80 3kp0A1 THR 266 HA 0.17 0.03 0.83 -0.75 4.39 4.66 3kp0A1 THR 266 HB -0.17 -0.08 -0.26 -0.04 4.32 3.78 3kp0A1 THR 266 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.07 3kp0A1 VAL 267 H 0.16 0.13 0.11 -0.55 8.24 8.09 3kp0A1 VAL 267 HA 0.07 0.42 0.74 -0.75 4.13 4.61 3kp0A1 VAL 267 HB 0.14 -0.09 -0.01 -0.04 2.12 2.12 3kp0A1 VAL 267 HG13 0.09 -0.00 -0.50 -0.04 0.97 0.52 3kp0A1 VAL 267 HG23 0.08 -0.02 -0.35 -0.04 0.95 0.62 3kp0A1 PRO 268 HA 0.16 0.08 0.54 -0.51 4.44 4.71 3kp0A1 PRO 268 HB2 0.10 0.02 0.11 -0.04 2.28 2.47 3kp0A1 PRO 268 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 3kp0A1 PRO 268 HG2 0.07 0.02 0.15 -0.04 2.03 2.24 3kp0A1 PRO 268 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 3kp0A1 PRO 268 HD2 0.07 0.14 0.27 -0.04 3.68 4.12 3kp0A1 PRO 268 HD3 0.07 0.26 0.21 -0.04 3.65 4.15 3kp0A1 PRO 269 HA 0.13 0.08 0.24 -0.51 4.44 4.37 3kp0A1 PRO 269 HB2 0.14 -0.09 -0.16 -0.04 2.28 2.13 3kp0A1 PRO 269 HB3 0.08 0.11 -0.07 -0.04 2.02 2.10 3kp0A1 PRO 269 HG2 -0.20 -0.01 0.05 -0.04 2.03 1.83 3kp0A1 PRO 269 HG3 -0.07 0.07 0.06 -0.04 2.03 2.05 3kp0A1 PRO 269 HD2 0.09 0.02 0.19 -0.04 3.68 3.94 3kp0A1 PRO 269 HD3 0.12 0.21 0.31 -0.04 3.65 4.25 3kp0A1 THR 270 H 0.13 0.08 -0.32 -0.55 8.28 7.62 3kp0A1 THR 270 HA 0.24 0.30 1.07 -0.75 4.39 5.25 3kp0A1 THR 270 HB -0.10 -0.06 0.00 -0.04 4.32 4.12 3kp0A1 THR 270 HG23 0.10 0.00 -0.21 -0.04 1.22 1.08 3kp0A1 ALA 271 H -0.13 0.28 0.17 -0.55 8.40 8.17 3kp0A1 ALA 271 HA 0.02 0.10 0.62 -0.75 4.34 4.33 3kp0A1 ALA 271 HB3 0.08 0.04 -0.04 -0.04 1.41 1.45 3kp0A1 PRO 272 HA -0.09 0.12 0.44 -0.51 4.44 4.41 3kp0A1 PRO 272 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.24 3kp0A1 PRO 272 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3kp0A1 PRO 272 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 3kp0A1 PRO 272 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.06 3kp0A1 PRO 272 HD2 -0.01 0.15 0.20 -0.04 3.68 3.98 3kp0A1 PRO 272 HD3 -0.00 0.12 0.23 -0.04 3.65 3.96 3kp0A1 PRO 273 HA -0.07 0.04 0.30 -0.51 4.44 4.20 3kp0A1 PRO 273 HB2 -0.08 0.02 0.04 -0.04 2.28 2.22 3kp0A1 PRO 273 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 3kp0A1 PRO 273 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 3kp0A1 PRO 273 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 3kp0A1 PRO 273 HD2 -0.12 0.05 0.03 -0.04 3.68 3.60 3kp0A1 PRO 273 HD3 -0.07 0.21 0.59 -0.04 3.65 4.34 3kp0A1 ALA 274 H -0.18 0.35 0.15 -0.55 8.40 8.18 3kp0A1 ALA 274 HA -0.22 0.14 0.59 -0.75 4.34 4.09 3kp0A1 ALA 274 HB3 -0.32 0.01 -0.03 -0.04 1.41 1.02 3kp0A1 PRO 275 HA -0.07 0.13 0.63 -0.51 4.44 4.62 3kp0A1 PRO 275 HB2 -0.03 -0.09 0.20 -0.04 2.28 2.32 3kp0A1 PRO 275 HB3 -0.11 0.06 0.13 -0.04 2.02 2.06 3kp0A1 PRO 275 HG2 -0.15 0.04 0.08 -0.04 2.03 1.96 3kp0A1 PRO 275 HG3 -0.15 0.09 0.09 -0.04 2.03 2.03 3kp0A1 PRO 275 HD2 -0.24 0.07 0.05 -0.04 3.68 3.52 3kp0A1 PRO 275 HD3 -0.21 0.16 0.20 -0.04 3.65 3.76 3kp0A1 SER 276 H -0.05 0.45 -0.11 -0.55 8.46 8.21 3kp0A1 SER 276 HA -0.04 0.05 0.04 -0.75 4.49 3.78 3kp0A1 SER 276 HB2 0.02 0.07 -0.35 -0.04 3.95 3.64 3kp0A1 SER 276 HB3 -0.05 -0.04 -0.40 -0.04 3.93 3.39 3kp0A1 MET 277 H 0.03 0.12 -0.13 -0.55 8.47 7.93 3kp0A1 MET 277 HA 0.05 0.13 0.38 -0.75 4.52 4.32 3kp0A1 MET 277 HB2 0.06 -0.08 0.08 -0.04 2.15 2.18 3kp0A1 MET 277 HB3 0.05 0.07 -0.02 -0.04 2.03 2.09 3kp0A1 MET 277 HG2 0.03 -0.06 0.03 -0.04 2.63 2.59 3kp0A1 MET 277 HG3 0.03 0.06 0.00 -0.04 2.56 2.61 3kp0A1 MET 277 HE3 0.03 0.01 -0.13 -0.04 2.10 1.96 3kp0A1 TYR 278 H 0.16 0.06 -0.21 -0.55 8.29 7.74 3kp0A1 TYR 278 HA 0.00 0.02 0.24 -0.75 4.56 4.06 3kp0A1 TYR 278 HB2 -0.03 -0.06 0.08 -0.04 3.06 3.01 3kp0A1 TYR 278 HB3 -0.04 0.12 0.02 -0.04 2.98 3.04 3kp0A1 TYR 278 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 3kp0A1 TYR 278 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.80 3kp0A1 LEU 279 H 0.07 0.32 -0.37 -0.55 8.37 7.84 3kp0A1 LEU 279 HA 0.05 0.06 0.60 -0.75 4.35 4.30 3kp0A1 LEU 279 HB2 -0.02 0.02 0.04 -0.04 1.64 1.63 3kp0A1 LEU 279 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 3kp0A1 LEU 279 HG -0.07 0.05 -0.03 -0.04 1.64 1.55 3kp0A1 LEU 279 HD13 -0.46 -0.03 -0.12 -0.04 0.93 0.28 3kp0A1 LEU 279 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.76 3kp0A1 ASP 280 H 0.06 0.76 0.08 -0.55 8.40 8.75 3kp0A1 ASP 280 HA 0.14 0.07 0.47 -0.75 4.63 4.56 3kp0A1 ASP 280 HB2 0.08 0.10 0.04 -0.04 2.71 2.89 3kp0A1 ASP 280 HB3 0.13 -0.04 0.12 -0.04 2.70 2.87 3kp0A1 LEU 281 H 0.04 0.51 -0.14 -0.55 8.37 8.22 3kp0A1 LEU 281 HA 0.04 0.11 0.57 -0.75 4.35 4.32 3kp0A1 LEU 281 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 3kp0A1 LEU 281 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 3kp0A1 LEU 281 HG -0.01 -0.05 -0.17 -0.04 1.64 1.37 3kp0A1 LEU 281 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 3kp0A1 LEU 281 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 3kp0A1 PRO 282 HA 0.00 0.07 0.48 -0.51 4.44 4.48 3kp0A1 PRO 282 HB2 0.07 0.06 -0.02 -0.04 2.28 2.34 3kp0A1 PRO 282 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 3kp0A1 PRO 282 HG2 -0.09 0.09 0.11 -0.04 2.03 2.10 3kp0A1 PRO 282 HG3 -0.11 -0.04 0.06 -0.04 2.03 1.90 3kp0A1 PRO 282 HD2 0.00 0.26 -0.13 -0.04 3.68 3.77 3kp0A1 PRO 282 HD3 -0.08 0.08 0.06 -0.04 3.65 3.67 3kp0A1 TYR 283 H 0.19 0.27 -0.38 -0.55 8.29 7.82 3kp0A1 TYR 283 HA 0.06 0.01 0.36 -0.75 4.56 4.24 3kp0A1 TYR 283 HB2 0.08 0.01 0.08 -0.04 3.06 3.19 3kp0A1 TYR 283 HB3 0.06 0.13 0.08 -0.04 2.98 3.22 3kp0A1 TYR 283 HD2 0.08 0.04 -0.05 -0.04 7.15 7.17 3kp0A1 TYR 283 HE2 0.09 0.04 -0.07 -0.04 6.85 6.86 3kp0A1 ALA 284 H 0.08 0.38 -0.22 -0.55 8.40 8.10 3kp0A1 ALA 284 HA -0.21 -0.00 0.34 -0.75 4.34 3.71 3kp0A1 ALA 284 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 3kp0A1 VAL 285 H -0.02 0.55 -0.17 -0.55 8.24 8.05 3kp0A1 VAL 285 HA -0.03 0.08 0.51 -0.75 4.13 3.93 3kp0A1 VAL 285 HB -0.01 0.03 0.14 -0.04 2.12 2.25 3kp0A1 VAL 285 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 3kp0A1 VAL 285 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3kp0A1 ALA 286 H -0.02 0.80 0.04 -0.55 8.40 8.67 3kp0A1 ALA 286 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 3kp0A1 ALA 286 HB3 0.04 -0.01 0.13 -0.04 1.41 1.52 3kp0A1 LEU 287 H -0.24 0.70 -0.12 -0.55 8.37 8.16 3kp0A1 LEU 287 HA 0.06 -0.05 0.31 -0.75 4.35 3.93 3kp0A1 LEU 287 HB2 -0.62 0.03 0.06 -0.04 1.64 1.06 3kp0A1 LEU 287 HB3 -0.32 0.15 0.02 -0.04 1.64 1.45 3kp0A1 LEU 287 HG -0.38 0.04 -0.18 -0.04 1.64 1.08 3kp0A1 LEU 287 HD13 -0.24 -0.03 -0.07 -0.04 0.93 0.55 3kp0A1 LEU 287 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.23 3kp0A1 ARG 288 H -0.07 0.43 -0.29 -0.55 8.46 7.98 3kp0A1 ARG 288 HA 0.02 0.06 0.32 -0.75 4.34 3.99 3kp0A1 ARG 288 HB2 -0.03 0.06 0.13 -0.04 1.90 2.02 3kp0A1 ARG 288 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.69 3kp0A1 ARG 288 HG2 -0.04 -0.04 -0.03 -0.04 1.67 1.52 3kp0A1 ARG 288 HG3 -0.09 -0.04 -0.00 -0.04 1.67 1.49 3kp0A1 ARG 288 HD2 -0.05 0.09 -0.06 -0.04 3.22 3.16 3kp0A1 ARG 288 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 3kp0A1 GLU 289 H 0.01 0.58 -0.13 -0.55 8.60 8.51 3kp0A1 GLU 289 HA 0.02 0.05 0.64 -0.75 4.29 4.24 3kp0A1 GLU 289 HB2 0.01 0.15 0.17 -0.04 2.09 2.38 3kp0A1 GLU 289 HB3 0.01 -0.07 -0.01 -0.04 1.99 1.87 3kp0A1 GLU 289 HG2 0.00 -0.04 0.03 -0.04 2.34 2.30 3kp0A1 GLU 289 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 3kp0A1 MET 290 H 0.07 0.57 -0.08 -0.55 8.47 8.48 3kp0A1 MET 290 HA -0.03 0.03 0.44 -0.75 4.52 4.20 3kp0A1 MET 290 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 3kp0A1 MET 290 HB3 0.14 0.05 0.05 -0.04 2.03 2.23 3kp0A1 MET 290 HG2 -0.09 -0.07 -0.02 -0.04 2.63 2.41 3kp0A1 MET 290 HG3 -0.36 0.02 0.07 -0.04 2.56 2.25 3kp0A1 MET 290 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 3kp0A1 PHE 291 H 0.21 0.29 -0.53 -0.55 8.34 7.76 3kp0A1 PHE 291 HA 0.15 0.17 0.87 -0.75 4.62 5.06 3kp0A1 PHE 291 HB2 -0.03 0.18 0.06 -0.04 3.15 3.32 3kp0A1 PHE 291 HB3 0.09 -0.07 0.13 -0.04 3.06 3.17 3kp0A1 PHE 291 HD2 -0.29 0.11 -0.07 -0.04 7.28 6.99 3kp0A1 PHE 291 HE2 -0.12 -0.04 -0.18 -0.04 7.38 7.01 3kp0A1 PHE 291 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 3kp0A1 GLU 292 H 0.07 0.19 -0.23 -0.55 8.60 8.08 3kp0A1 GLU 292 HA 0.06 0.10 0.54 -0.75 4.29 4.24 3kp0A1 GLU 292 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 3kp0A1 GLU 292 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 3kp0A1 GLU 292 HG2 0.02 0.10 0.11 -0.04 2.34 2.52 3kp0A1 GLU 292 HG3 0.02 0.22 0.11 -0.04 2.34 2.65 3kp0A1 GLY 293 H -0.01 0.18 0.20 -0.55 8.43 8.25 3kp0A1 GLY 293 HA2 -0.09 -0.03 0.31 -0.51 4.01 3.69 3kp0A1 GLY 293 HA3 -0.15 0.07 0.54 -0.51 4.01 3.97 3kp0A1 TYR 294 H 0.13 0.36 -0.32 -0.55 8.29 7.92 3kp0A1 TYR 294 HA 0.02 0.28 0.90 -0.75 4.56 5.01 3kp0A1 TYR 294 HB2 0.13 0.17 0.06 -0.04 3.06 3.38 3kp0A1 TYR 294 HB3 0.04 0.02 0.06 -0.04 2.98 3.06 3kp0A1 TYR 294 HD2 0.13 0.07 -0.02 -0.04 7.15 7.28 3kp0A1 TYR 294 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 3kp0A1 ARG 295 H 0.13 0.51 0.22 -0.55 8.46 8.77 3kp0A1 ARG 295 HA -0.01 0.08 0.64 -0.75 4.34 4.30 3kp0A1 ARG 295 HB2 0.06 -0.02 -0.24 -0.04 1.90 1.65 3kp0A1 ARG 295 HB3 0.10 -0.08 -0.09 -0.04 1.80 1.68 3kp0A1 ARG 295 HG2 0.05 0.04 -0.12 -0.04 1.67 1.60 3kp0A1 ARG 295 HG3 0.21 0.09 -0.21 -0.04 1.67 1.72 3kp0A1 ARG 295 HD2 -0.29 -0.08 -0.03 -0.04 3.22 2.79 3kp0A1 ARG 295 HD3 -0.15 -0.02 -0.13 -0.04 3.22 2.87 3kp0A1 MET 296 H -0.01 0.12 0.16 -0.55 8.47 8.20 3kp0A1 MET 296 HA -0.08 0.16 0.94 -0.75 4.52 4.79 3kp0A1 MET 296 HB2 -0.02 -0.17 0.15 -0.04 2.15 2.06 3kp0A1 MET 296 HB3 -0.05 0.09 0.04 -0.04 2.03 2.08 3kp0A1 MET 296 HG2 -0.03 0.07 -0.19 -0.04 2.63 2.44 3kp0A1 MET 296 HG3 -0.04 0.05 -0.08 -0.04 2.56 2.44 3kp0A1 MET 296 HE3 -0.04 0.03 -0.19 -0.04 2.10 1.85 3kp0A1 ARG 297 H -0.06 0.69 0.20 -0.55 8.46 8.73 3kp0A1 ARG 297 HA 0.03 0.17 0.96 -0.75 4.34 4.75 3kp0A1 ARG 297 HB2 -0.04 -0.02 -0.10 -0.04 1.90 1.69 3kp0A1 ARG 297 HB3 -0.08 0.04 -0.01 -0.04 1.80 1.70 3kp0A1 ARG 297 HG2 0.00 0.11 -0.20 -0.04 1.67 1.55 3kp0A1 ARG 297 HG3 -0.03 -0.01 -0.16 -0.04 1.67 1.43 3kp0A1 ARG 297 HD2 -0.17 -0.06 -0.18 -0.04 3.22 2.77 3kp0A1 ARG 297 HD3 -0.12 -0.09 -0.28 -0.04 3.22 2.68 3kp0A1 ALA 298 H 0.01 0.55 0.20 -0.55 8.40 8.62 3kp0A1 ALA 298 HA -0.01 0.22 0.80 -0.75 4.34 4.60 3kp0A1 ALA 298 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3kp0A1 GLN 299 H -0.02 0.25 -0.08 -0.55 8.47 8.08 3kp0A1 GLN 299 HA -0.03 0.17 0.60 -0.75 4.36 4.34 3kp0A1 GLN 299 HB2 -0.12 -0.03 -0.20 -0.04 2.15 1.76 3kp0A1 GLN 299 HB3 -0.05 -0.06 -0.22 -0.04 2.02 1.65 3kp0A1 GLN 299 HG2 0.00 -0.09 -0.16 -0.04 2.40 2.12 3kp0A1 GLN 299 HG3 0.01 0.28 -0.15 -0.04 2.39 2.49 3kp0A1 GLN 299 HE21 -0.02 0.11 -0.15 -0.04 6.97 6.87 3kp0A1 GLN 299 HE22 0.01 -0.06 -0.14 -0.04 7.69 7.46 3kp0A1 MET 300 H -0.06 0.08 -0.15 -0.55 8.47 7.80 3kp0A1 MET 300 HA -0.01 0.24 0.88 -0.75 4.52 4.89 3kp0A1 MET 300 HB2 -0.31 -0.08 -0.09 -0.04 2.15 1.63 3kp0A1 MET 300 HB3 -0.29 -0.03 0.05 -0.04 2.03 1.72 3kp0A1 MET 300 HG2 -0.08 0.02 -0.04 -0.04 2.63 2.49 3kp0A1 MET 300 HG3 -0.10 0.14 -0.20 -0.04 2.56 2.36 3kp0A1 MET 300 HE3 -0.03 0.07 -0.03 -0.04 2.10 2.07 3kp0A1 ASN 301 H 0.10 0.15 0.04 -0.55 8.53 8.27 3kp0A1 ASN 301 HA 0.09 0.03 0.24 -0.75 4.76 4.36 3kp0A1 ASN 301 HB2 0.14 0.15 0.01 -0.04 2.88 3.14 3kp0A1 ASN 301 HB3 0.19 -0.01 -0.02 -0.04 2.79 2.91 3kp0A1 ASN 301 HD21 0.20 -0.14 -0.11 -0.04 7.03 6.95 3kp0A1 ASN 301 HD22 0.14 0.18 -0.11 -0.04 7.74 7.91 3kp0A1 THR 302 H 0.04 0.04 0.12 -0.55 8.28 7.94 3kp0A1 THR 302 HA 0.06 0.25 0.84 -0.75 4.39 4.78 3kp0A1 THR 302 HB 0.00 0.00 -0.00 -0.04 4.32 4.28 3kp0A1 THR 302 HG23 0.03 0.04 -0.23 -0.04 1.22 1.03 3kp0A1 LYS 303 H -0.04 0.02 0.07 -0.55 8.42 7.92 3kp0A1 LYS 303 HA -0.12 0.12 0.34 -0.75 4.32 3.91 3kp0A1 LYS 303 HB2 -0.17 -0.05 0.10 -0.04 1.87 1.71 3kp0A1 LYS 303 HB3 -0.30 -0.00 0.13 -0.04 1.79 1.59 3kp0A1 LYS 303 HG2 -0.98 -0.03 -0.28 -0.04 1.46 0.14 3kp0A1 LYS 303 HG3 -0.30 -0.02 0.08 -0.04 1.46 1.18 3kp0A1 LYS 303 HD2 -0.21 0.05 0.37 -0.04 1.69 1.86 3kp0A1 LYS 303 HD3 -0.46 -0.04 0.16 -0.04 1.68 1.30 3kp0A1 LYS 303 HE2 -0.12 0.70 0.21 -0.04 2.99 3.73 3kp0A1 LYS 303 HE3 -0.37 -0.12 0.10 -0.04 2.99 2.55 3kp0A1 TYR 304 H -0.01 0.04 -0.18 -0.55 8.29 7.59 3kp0A1 TYR 304 HA 0.03 0.21 0.69 -0.75 4.56 4.73 3kp0A1 TYR 304 HB2 0.04 -0.03 0.02 -0.04 3.06 3.05 3kp0A1 TYR 304 HB3 0.03 0.03 0.12 -0.04 2.98 3.13 3kp0A1 TYR 304 HD2 0.07 0.04 0.01 -0.04 7.15 7.22 3kp0A1 TYR 304 HE2 0.14 0.09 0.09 -0.04 6.85 7.13 3kp0A1 MET 305 H 0.02 0.35 -0.71 -0.55 8.47 7.59 3kp0A1 MET 305 HA 0.02 0.09 0.61 -0.75 4.52 4.48 3kp0A1 MET 305 HB2 0.02 0.15 -0.18 -0.04 2.15 2.10 3kp0A1 MET 305 HB3 -0.01 0.02 -0.10 -0.04 2.03 1.90 3kp0A1 MET 305 HG2 -0.01 -0.09 -0.03 -0.04 2.63 2.46 3kp0A1 MET 305 HG3 -0.04 -0.10 0.07 -0.04 2.56 2.45 3kp0A1 MET 305 HE3 0.00 -0.02 -0.18 -0.04 2.10 1.86 3kp0A1 GLU 306 H -0.04 0.14 0.08 -0.55 8.60 8.24 3kp0A1 GLU 306 HA -0.03 0.24 0.44 -0.75 4.29 4.19 3kp0A1 GLU 306 HB2 -0.01 0.05 -0.24 -0.04 2.09 1.85 3kp0A1 GLU 306 HB3 -0.03 -0.22 0.16 -0.04 1.99 1.85 3kp0A1 GLU 306 HG2 -0.01 0.15 0.19 -0.04 2.34 2.64 3kp0A1 GLU 306 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3kp0A1 ALA 307 H -0.04 0.15 0.13 -0.55 8.40 8.08 3kp0A1 ALA 307 HA -0.10 0.19 0.23 -0.75 4.34 3.91 3kp0A1 ALA 307 HB3 -0.06 0.04 0.23 -0.04 1.41 1.57 3kp0A1 SER 308 H -0.07 0.06 -0.40 -0.55 8.46 7.51 3kp0A1 SER 308 HA -0.08 0.17 0.81 -0.75 4.49 4.64 3kp0A1 SER 308 HB2 -0.04 0.09 -0.03 -0.04 3.95 3.93 3kp0A1 SER 308 HB3 -0.05 0.03 0.08 -0.04 3.93 3.95 3kp0A1 THR 309 H -0.13 0.22 0.11 -0.55 8.28 7.93 3kp0A1 THR 309 HA -0.17 0.34 0.56 -0.75 4.39 4.37 3kp0A1 THR 309 HB -0.08 0.02 -0.06 -0.04 4.32 4.16 3kp0A1 THR 309 HG23 -0.47 -0.00 -0.24 -0.04 1.22 0.47 3kp0A1 ARG 310 H -0.05 0.11 -0.07 -0.55 8.46 7.90 3kp0A1 ARG 310 HA -0.03 0.09 0.29 -0.75 4.34 3.94 3kp0A1 ARG 310 HB2 -0.01 0.04 0.08 -0.04 1.90 1.96 3kp0A1 ARG 310 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 3kp0A1 ARG 310 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.37 3kp0A1 ARG 310 HG3 -0.01 0.04 -0.00 -0.04 1.67 1.66 3kp0A1 ARG 310 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.14 3kp0A1 ARG 310 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 3kp0A1 GLU 311 H -0.06 0.02 -0.36 -0.55 8.60 7.66 3kp0A1 GLU 311 HA -0.05 0.04 0.36 -0.75 4.29 3.88 3kp0A1 GLU 311 HB2 -0.04 -0.05 0.04 -0.04 2.09 2.00 3kp0A1 GLU 311 HB3 -0.06 0.06 0.03 -0.04 1.99 1.99 3kp0A1 GLU 311 HG2 -0.05 0.05 -0.15 -0.04 2.34 2.15 3kp0A1 GLU 311 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.26 3kp0A1 ALA 312 H -0.13 0.44 -0.14 -0.55 8.40 8.03 3kp0A1 ALA 312 HA -0.26 0.03 0.42 -0.75 4.34 3.78 3kp0A1 ALA 312 HB3 -0.24 0.02 0.19 -0.04 1.41 1.33 3kp0A1 THR 313 H -0.15 0.55 -0.10 -0.55 8.28 8.04 3kp0A1 THR 313 HA -0.10 0.03 0.36 -0.75 4.39 3.94 3kp0A1 THR 313 HB -0.03 0.11 0.16 -0.04 4.32 4.52 3kp0A1 THR 313 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 3kp0A1 VAL 314 H -0.06 0.51 0.00 -0.55 8.24 8.14 3kp0A1 VAL 314 HA -0.00 0.01 0.41 -0.75 4.13 3.79 3kp0A1 VAL 314 HB -0.03 0.06 0.13 -0.04 2.12 2.23 3kp0A1 VAL 314 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3kp0A1 VAL 314 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 3kp0A1 THR 315 H -0.08 0.58 -0.14 -0.55 8.28 8.08 3kp0A1 THR 315 HA 0.02 -0.04 0.44 -0.75 4.39 4.05 3kp0A1 THR 315 HB -0.06 0.15 0.15 -0.04 4.32 4.52 3kp0A1 THR 315 HG23 0.10 -0.03 -0.03 -0.04 1.22 1.22 3kp0A1 HIS 316 H -0.06 0.49 -0.24 -0.55 8.41 8.05 3kp0A1 HIS 316 HA 0.03 -0.04 0.43 -0.75 4.63 4.29 3kp0A1 HIS 316 HB2 0.02 0.12 0.18 -0.04 3.26 3.54 3kp0A1 HIS 316 HB3 0.03 -0.03 0.04 -0.04 3.20 3.19 3kp0A1 HIS 316 HD2 0.03 -0.13 -0.10 -0.04 6.97 6.73 3kp0A1 HIS 316 HE1 -0.01 -0.01 -0.40 -0.04 7.75 7.29 3kp0A1 VAL 317 H 0.08 0.54 -0.04 -0.55 8.24 8.27 3kp0A1 VAL 317 HA 0.07 0.07 0.44 -0.75 4.13 3.95 3kp0A1 VAL 317 HB 0.04 0.06 0.16 -0.04 2.12 2.34 3kp0A1 VAL 317 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 3kp0A1 VAL 317 HG23 0.05 0.05 0.01 -0.04 0.95 1.01 3kp0A1 LEU 318 H 0.05 0.48 -0.08 -0.55 8.37 8.27 3kp0A1 LEU 318 HA 0.04 0.01 0.52 -0.75 4.35 4.17 3kp0A1 LEU 318 HB2 0.05 0.24 0.14 -0.04 1.64 2.02 3kp0A1 LEU 318 HB3 0.04 -0.11 0.06 -0.04 1.64 1.58 3kp0A1 LEU 318 HG 0.02 0.16 0.10 -0.04 1.64 1.88 3kp0A1 LEU 318 HD13 0.01 -0.04 0.03 -0.04 0.93 0.90 3kp0A1 LEU 318 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 3kp0A1 ASN 319 H 0.09 0.35 -0.39 -0.55 8.53 8.03 3kp0A1 ASN 319 HA 0.06 -0.00 0.61 -0.75 4.76 4.68 3kp0A1 ASN 319 HB2 0.09 0.19 0.28 -0.04 2.88 3.39 3kp0A1 ASN 319 HB3 0.04 0.01 0.05 -0.04 2.79 2.86 3kp0A1 ASN 319 HD21 0.10 0.06 0.02 -0.04 7.03 7.17 3kp0A1 ASN 319 HD22 0.08 -0.08 -0.12 -0.04 7.74 7.58 3kp0A1 LEU 320 H 0.06 0.58 0.03 -0.55 8.37 8.50 3kp0A1 LEU 320 HA 0.03 0.06 0.51 -0.75 4.35 4.20 3kp0A1 LEU 320 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 3kp0A1 LEU 320 HB3 0.04 -0.01 0.05 -0.04 1.64 1.67 3kp0A1 LEU 320 HG 0.05 0.19 0.05 -0.04 1.64 1.89 3kp0A1 LEU 320 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3kp0A1 LEU 320 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3kp0A1 LEU 321 H 0.04 0.27 -0.52 -0.55 8.37 7.62 3kp0A1 LEU 321 HA 0.02 0.06 0.37 -0.75 4.35 4.05 3kp0A1 LEU 321 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 3kp0A1 LEU 321 HB3 0.03 0.12 0.18 -0.04 1.64 1.93 3kp0A1 LEU 321 HG 0.02 -0.02 -0.21 -0.04 1.64 1.39 3kp0A1 LEU 321 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3kp0A1 LEU 321 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.81 3kp0A1 ILE 322 H 0.04 0.43 -0.13 -0.55 8.25 8.04 3kp0A1 ILE 322 HA 0.03 -0.02 0.46 -0.75 4.18 3.89 3kp0A1 ILE 322 HB 0.05 0.18 0.15 -0.04 1.89 2.22 3kp0A1 ILE 322 HG12 0.05 0.18 0.08 -0.04 1.49 1.75 3kp0A1 ILE 322 HG13 0.07 -0.05 -0.01 -0.04 1.21 1.17 3kp0A1 ILE 322 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 3kp0A1 ILE 322 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.77 3kp0A1 SER 323 H 0.03 0.40 -0.31 -0.55 8.46 8.03 3kp0A1 SER 323 HA 0.01 0.02 0.35 -0.75 4.49 4.12 3kp0A1 SER 323 HB2 0.02 0.13 0.10 -0.04 3.95 4.17 3kp0A1 SER 323 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.81 3kp0A1 LYS 324 H 0.02 0.40 -0.24 -0.55 8.42 8.05 3kp0A1 LYS 324 HA 0.01 0.06 0.27 -0.75 4.32 3.91 3kp0A1 LYS 324 HB2 0.02 0.10 0.07 -0.04 1.87 2.02 3kp0A1 LYS 324 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 3kp0A1 LYS 324 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 3kp0A1 LYS 324 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 3kp0A1 LYS 324 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 3kp0A1 LYS 324 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 3kp0A1 LYS 324 HE2 0.01 0.27 0.06 -0.04 2.99 3.30 3kp0A1 LYS 324 HE3 0.01 -0.15 0.08 -0.04 2.99 2.89 3kp0A1 LEU 325 H 0.01 0.45 -0.26 -0.55 8.37 8.02 3kp0A1 LEU 325 HA 0.01 0.00 0.37 -0.75 4.35 3.97 3kp0A1 LEU 325 HB2 0.01 0.10 0.06 -0.04 1.64 1.77 3kp0A1 LEU 325 HB3 0.01 -0.12 -0.01 -0.04 1.64 1.47 3kp0A1 LEU 325 HG 0.01 0.17 0.02 -0.04 1.64 1.80 3kp0A1 LEU 325 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.77 3kp0A1 LEU 325 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 3kp0A1 THR 326 H 0.00 0.27 -0.69 -0.55 8.28 7.31 3kp0A1 THR 326 HA -0.01 0.11 0.89 -0.75 4.39 4.63 3kp0A1 THR 326 HB -0.02 -0.04 0.00 -0.04 4.32 4.22 3kp0A1 THR 326 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.93 3kp0A1 ARG 327 H -0.01 0.24 0.18 -0.55 8.46 8.31 3kp0A1 ARG 327 HA -0.01 0.10 0.60 -0.75 4.34 4.28 3kp0A1 ARG 327 HB2 -0.02 0.17 -0.18 -0.04 1.90 1.83 3kp0A1 ARG 327 HB3 -0.02 -0.07 -0.11 -0.04 1.80 1.55 3kp0A1 ARG 327 HG2 -0.03 -0.08 -0.17 -0.04 1.67 1.35 3kp0A1 ARG 327 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 3kp0A1 ARG 327 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 3kp0A1 ARG 327 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 3kp0A1 ALA 328 H -0.00 0.24 0.05 -0.55 8.40 8.15 3kp0A1 ALA 328 HA 0.00 0.02 0.58 -0.75 4.34 4.18 3kp0A1 ALA 328 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 3kp0A1 ASP 329 H 0.03 0.26 0.33 -0.55 8.40 8.47 3kp0A1 ASP 329 HA 0.04 0.13 0.60 -0.75 4.63 4.64 3kp0A1 ASP 329 HB2 0.13 -0.03 0.07 -0.04 2.71 2.84 3kp0A1 ASP 329 HB3 -0.11 0.05 0.08 -0.04 2.70 2.68 3kp0A1 ILE 330 H 0.13 0.39 0.22 -0.55 8.25 8.45 3kp0A1 ILE 330 HA 0.25 0.24 0.79 -0.75 4.18 4.71 3kp0A1 ILE 330 HB 0.13 -0.14 0.08 -0.04 1.89 1.92 3kp0A1 ILE 330 HG12 0.43 0.09 -0.06 -0.04 1.49 1.91 3kp0A1 ILE 330 HG13 0.46 -0.08 -0.43 -0.04 1.21 1.12 3kp0A1 ILE 330 HG23 0.25 -0.02 -0.24 -0.04 0.93 0.88 3kp0A1 ILE 330 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.48 3kp0A1 GLN 331 H 0.13 0.92 0.09 -0.55 8.47 9.06 3kp0A1 GLN 331 HA 0.05 0.17 0.97 -0.75 4.36 4.79 3kp0A1 GLN 331 HB2 0.05 -0.01 -0.11 -0.04 2.15 2.05 3kp0A1 GLN 331 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 3kp0A1 GLN 331 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.35 3kp0A1 GLN 331 HG3 0.03 0.03 -0.13 -0.04 2.39 2.28 3kp0A1 GLN 331 HE21 0.01 -0.09 -0.27 -0.04 6.97 6.58 3kp0A1 GLN 331 HE22 0.00 0.39 -0.22 -0.04 7.69 7.82 3kp0A1 SER 332 H 0.04 0.34 -0.01 -0.55 8.46 8.28 3kp0A1 SER 332 HA 0.03 -0.13 0.61 -0.75 4.49 4.25 3kp0A1 SER 332 HB2 -0.03 -0.01 0.03 -0.04 3.95 3.91 3kp0A1 SER 332 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 3kp0A1 THR 333 H -0.02 0.21 0.12 -0.55 8.28 8.04 3kp0A1 THR 333 HA -0.09 0.17 0.78 -0.75 4.39 4.49 3kp0A1 THR 333 HB -0.04 -0.02 0.09 -0.04 4.32 4.31 3kp0A1 THR 333 HG23 0.02 0.11 -0.21 -0.04 1.22 1.10 3kp0A1 ILE 334 H -0.20 0.33 0.13 -0.55 8.25 7.96 3kp0A1 ILE 334 HA -0.02 0.09 0.74 -0.75 4.18 4.23 3kp0A1 ILE 334 HB -0.23 0.02 -0.08 -0.04 1.89 1.56 3kp0A1 ILE 334 HG12 -0.10 -0.16 -0.55 -0.04 1.49 0.64 3kp0A1 ILE 334 HG13 -0.05 0.16 -0.40 -0.04 1.21 0.88 3kp0A1 ILE 334 HG23 0.05 0.05 -0.09 -0.04 0.93 0.90 3kp0A1 ILE 334 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 3kp0A1 THR 335 H 0.02 0.11 0.10 -0.55 8.28 7.97 3kp0A1 THR 335 HA 0.07 0.23 0.48 -0.75 4.39 4.41 3kp0A1 THR 335 HB -0.01 -0.18 -0.07 -0.04 4.32 4.02 3kp0A1 THR 335 HG23 0.08 0.07 -0.24 -0.04 1.22 1.09 3kp0A1 PRO 336 HA -0.06 0.15 0.43 -0.51 4.44 4.45 3kp0A1 PRO 336 HB2 -0.19 -0.07 -0.02 -0.04 2.28 1.96 3kp0A1 PRO 336 HB3 -0.07 0.08 0.13 -0.04 2.02 2.12 3kp0A1 PRO 336 HG2 0.13 -0.01 0.07 -0.04 2.03 2.17 3kp0A1 PRO 336 HG3 0.08 0.11 0.03 -0.04 2.03 2.21 3kp0A1 PRO 336 HD2 0.10 0.09 0.25 -0.04 3.68 4.08 3kp0A1 PRO 336 HD3 0.11 0.27 0.22 -0.04 3.65 4.22 3kp0A1 ASP 337 H -0.30 0.05 -0.51 -0.55 8.40 7.10 3kp0A1 ASP 337 HA -0.41 0.22 0.57 -0.75 4.63 4.25 3kp0A1 ASP 337 HB2 -0.72 0.04 -0.02 -0.04 2.71 1.98 3kp0A1 ASP 337 HB3 -1.44 -0.02 -0.09 -0.04 2.70 1.11 3kp0A1 GLU 338 H -0.11 0.46 -0.46 -0.55 8.60 7.94 3kp0A1 GLU 338 HA -0.08 0.06 0.23 -0.75 4.29 3.74 3kp0A1 GLU 338 HB2 -0.01 0.21 0.12 -0.04 2.09 2.37 3kp0A1 GLU 338 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.97 3kp0A1 GLU 338 HG2 -0.03 0.02 0.11 -0.04 2.34 2.41 3kp0A1 GLU 338 HG3 -0.00 -0.11 0.06 -0.04 2.34 2.25 3kp0A1 GLY 339 H -0.11 0.12 -0.40 -0.55 8.43 7.50 3kp0A1 GLY 339 HA2 -0.06 0.14 0.47 -0.51 4.01 4.05 3kp0A1 GLY 339 HA3 -0.06 0.04 0.12 -0.51 4.01 3.59 3kp0A1 ARG 340 H -0.17 0.54 -0.34 -0.55 8.46 7.93 3kp0A1 ARG 340 HA -0.12 0.21 0.73 -0.75 4.34 4.41 3kp0A1 ARG 340 HB2 -0.25 -0.09 -0.02 -0.04 1.90 1.51 3kp0A1 ARG 340 HB3 -0.32 -0.05 -0.08 -0.04 1.80 1.30 3kp0A1 ARG 340 HG2 -0.16 -0.06 0.02 -0.04 1.67 1.42 3kp0A1 ARG 340 HG3 -0.14 0.10 0.08 -0.04 1.67 1.67 3kp0A1 ARG 340 HD2 -0.16 -0.10 -0.07 -0.04 3.22 2.86 3kp0A1 ARG 340 HD3 -0.23 0.04 0.00 -0.04 3.22 2.99 3kp0A1 ASN 341 H -0.15 0.41 -0.02 -0.55 8.53 8.22 3kp0A1 ASN 341 HA -0.05 0.06 0.35 -0.75 4.76 4.37 3kp0A1 ASN 341 HB2 0.06 -0.13 0.08 -0.04 2.88 2.85 3kp0A1 ASN 341 HB3 -0.06 0.25 -0.01 -0.04 2.79 2.92 3kp0A1 ASN 341 HD21 -0.92 -0.20 -0.36 -0.04 7.03 5.51 3kp0A1 ASN 341 HD22 -0.24 0.21 -0.72 -0.04 7.74 6.96 3kp0A1 VAL 342 H 0.05 0.12 0.07 -0.55 8.24 7.93 3kp0A1 VAL 342 HA 0.00 0.24 0.81 -0.75 4.13 4.42 3kp0A1 VAL 342 HB 0.03 -0.06 0.09 -0.04 2.12 2.15 3kp0A1 VAL 342 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3kp0A1 VAL 342 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 3kp0A1 PRO 343 HA 0.03 -0.10 0.08 -0.51 4.44 3.94 3kp0A1 PRO 343 HB2 0.09 0.01 0.01 -0.04 2.28 2.35 3kp0A1 PRO 343 HB3 0.08 -0.03 -0.00 -0.04 2.02 2.03 3kp0A1 PRO 343 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 3kp0A1 PRO 343 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 3kp0A1 PRO 343 HD2 0.04 0.08 0.11 -0.04 3.68 3.87 3kp0A1 PRO 343 HD3 0.00 0.27 0.28 -0.04 3.65 4.16 3kp0A1 TRP 344 H 0.30 0.02 0.08 -0.55 7.97 7.83 3kp0A1 TRP 344 HA -0.17 0.26 0.68 -0.75 4.62 4.64 3kp0A1 TRP 344 HB2 0.14 -0.14 0.04 -0.04 3.23 3.23 3kp0A1 TRP 344 HB3 -0.10 0.01 0.06 -0.04 3.23 3.16 3kp0A1 TRP 344 HD1 -0.07 0.34 -0.37 -0.04 7.22 7.07 3kp0A1 TRP 344 HE1 -0.08 0.02 -0.08 -0.04 10.20 10.02 3kp0A1 TRP 344 HE3 -0.04 -0.05 -0.05 -0.04 7.59 7.40 3kp0A1 TRP 344 HZ2 -0.04 0.05 -0.09 -0.04 7.44 7.33 3kp0A1 TRP 344 HZ3 0.02 -0.01 -0.12 -0.04 7.13 6.98 3kp0A1 TRP 344 HH2 0.00 0.08 -0.20 -0.04 7.19 7.03 3kp0A1 HIS 345 H -0.41 0.65 0.28 -0.55 8.41 8.39 3kp0A1 HIS 345 HA 0.07 0.04 0.33 -0.75 4.63 4.31 3kp0A1 HIS 345 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.31 3kp0A1 HIS 345 HB3 -0.00 0.04 0.02 -0.04 3.20 3.22 3kp0A1 HIS 345 HD2 -0.06 0.03 -0.14 -0.04 6.97 6.76 3kp0A1 HIS 345 HE1 0.06 0.05 0.03 -0.04 7.75 7.84 3kp0A1 ILE 346 H 0.11 0.12 -0.14 -0.55 8.25 7.80 3kp0A1 ILE 346 HA -0.04 0.14 0.31 -0.75 4.18 3.84 3kp0A1 ILE 346 HB -0.18 0.05 0.06 -0.04 1.89 1.78 3kp0A1 ILE 346 HG12 0.04 -0.04 0.00 -0.04 1.49 1.45 3kp0A1 ILE 346 HG13 -0.79 -0.03 -0.16 -0.04 1.21 0.20 3kp0A1 ILE 346 HG23 -0.01 0.03 0.05 -0.04 0.93 0.96 3kp0A1 ILE 346 HD13 -0.33 0.02 -0.05 -0.04 0.88 0.48 3kp0A1 TYR 347 H 0.10 0.27 -0.33 -0.55 8.29 7.79 3kp0A1 TYR 347 HA 0.02 0.11 0.69 -0.75 4.56 4.62 3kp0A1 TYR 347 HB2 -0.01 -0.03 0.10 -0.04 3.06 3.08 3kp0A1 TYR 347 HB3 -0.04 -0.11 0.03 -0.04 2.98 2.82 3kp0A1 TYR 347 HD2 -0.19 -0.01 -0.02 -0.04 7.15 6.88 3kp0A1 TYR 347 HE2 -0.37 0.04 -0.08 -0.04 6.85 6.40 3kp0A1 ASN 348 H 0.15 0.43 -0.01 -0.55 8.53 8.55 3kp0A1 ASN 348 HA 0.09 0.01 0.61 -0.75 4.76 4.71 3kp0A1 ASN 348 HB2 0.11 0.11 0.06 -0.04 2.88 3.11 3kp0A1 ASN 348 HB3 0.08 0.05 -0.11 -0.04 2.79 2.76 3kp0A1 ASN 348 HD21 0.07 0.39 -0.11 -0.04 7.03 7.34 3kp0A1 ASN 348 HD22 0.07 -0.04 -0.15 -0.04 7.74 7.58 3kp0A1 ILE 349 H 0.02 0.38 -0.27 -0.55 8.25 7.83 3kp0A1 ILE 349 HA -0.07 0.10 0.41 -0.75 4.18 3.87 3kp0A1 ILE 349 HB -0.14 0.03 0.09 -0.04 1.89 1.83 3kp0A1 ILE 349 HG12 -0.23 -0.02 -0.10 -0.04 1.49 1.09 3kp0A1 ILE 349 HG13 -0.45 0.16 -0.13 -0.04 1.21 0.75 3kp0A1 ILE 349 HG23 -0.66 0.01 -0.10 -0.04 0.93 0.13 3kp0A1 ILE 349 HD13 -0.00 0.01 -0.23 -0.04 0.88 0.61 3kp0A1 GLU 350 H 0.02 0.40 -0.00 -0.55 8.60 8.48 3kp0A1 GLU 350 HA 0.06 0.03 0.47 -0.75 4.29 4.10 3kp0A1 GLU 350 HB2 0.20 -0.03 0.24 -0.04 2.09 2.46 3kp0A1 GLU 350 HB3 0.14 -0.03 0.01 -0.04 1.99 2.06 3kp0A1 GLU 350 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 3kp0A1 GLU 350 HG3 0.01 0.15 0.08 -0.04 2.34 2.55 3kp0A1 ALA 351 H 0.10 0.47 -0.19 -0.55 8.40 8.23 3kp0A1 ALA 351 HA 0.09 -0.02 0.42 -0.75 4.34 4.08 3kp0A1 ALA 351 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 3kp0A1 CYS 352 H 0.06 0.40 -0.15 -0.55 8.50 8.27 3kp0A1 CYS 352 HA 0.07 0.04 0.44 -0.75 4.58 4.37 3kp0A1 CYS 352 HB2 0.12 0.03 0.15 -0.04 2.97 3.23 3kp0A1 CYS 352 HB3 0.12 0.17 -0.13 -0.04 2.97 3.08 3kp0A1 ASP 353 H 0.12 0.56 0.07 -0.55 8.40 8.60 3kp0A1 ASP 353 HA 0.13 0.11 0.41 -0.75 4.63 4.53 3kp0A1 ASP 353 HB2 0.10 0.03 0.21 -0.04 2.71 3.01 3kp0A1 ASP 353 HB3 0.11 -0.11 0.01 -0.04 2.70 2.67 3kp0A1 THR 354 H 0.09 0.72 -0.09 -0.55 8.28 8.45 3kp0A1 THR 354 HA 0.07 -0.07 0.38 -0.75 4.39 4.01 3kp0A1 THR 354 HB 0.09 0.17 0.11 -0.04 4.32 4.65 3kp0A1 THR 354 HG23 0.09 -0.02 -0.18 -0.04 1.22 1.07 3kp0A1 ALA 355 H 0.07 0.56 -0.14 -0.55 8.40 8.34 3kp0A1 ALA 355 HA 0.05 -0.06 0.44 -0.75 4.34 4.01 3kp0A1 ALA 355 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3kp0A1 LYS 356 H 0.06 0.72 -0.03 -0.55 8.42 8.61 3kp0A1 LYS 356 HA 0.03 0.04 0.54 -0.75 4.32 4.17 3kp0A1 LYS 356 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 3kp0A1 LYS 356 HB3 0.06 0.11 0.18 -0.04 1.79 2.09 3kp0A1 LYS 356 HG2 0.02 -0.12 -0.24 -0.04 1.46 1.08 3kp0A1 LYS 356 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 3kp0A1 LYS 356 HD2 -0.01 0.08 -0.08 -0.04 1.69 1.64 3kp0A1 LYS 356 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 3kp0A1 LYS 356 HE2 0.07 0.09 0.00 -0.04 2.99 3.12 3kp0A1 LYS 356 HE3 0.04 -0.19 -0.01 -0.04 2.99 2.78 3kp0A1 GLN 357 H 0.05 0.81 0.06 -0.55 8.47 8.85 3kp0A1 GLN 357 HA 0.03 0.02 0.41 -0.75 4.36 4.07 3kp0A1 GLN 357 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 3kp0A1 GLN 357 HB3 0.05 0.04 0.15 -0.04 2.02 2.22 3kp0A1 GLN 357 HG2 0.04 -0.01 -0.25 -0.04 2.40 2.15 3kp0A1 GLN 357 HG3 0.05 -0.04 -0.00 -0.04 2.39 2.36 3kp0A1 GLN 357 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.89 3kp0A1 GLN 357 HE22 0.05 0.01 -0.06 -0.04 7.69 7.65 3kp0A1 ALA 358 H 0.04 0.65 -0.10 -0.55 8.40 8.45 3kp0A1 ALA 358 HA 0.03 -0.03 0.39 -0.75 4.34 3.98 3kp0A1 ALA 358 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3kp0A1 LEU 359 H 0.03 0.48 -0.23 -0.55 8.37 8.10 3kp0A1 LEU 359 HA 0.02 -0.01 0.26 -0.75 4.35 3.87 3kp0A1 LEU 359 HB2 0.02 0.16 0.17 -0.04 1.64 1.95 3kp0A1 LEU 359 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 3kp0A1 LEU 359 HG 0.03 0.08 0.10 -0.04 1.64 1.81 3kp0A1 LEU 359 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3kp0A1 LEU 359 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.82 3kp0A1 ILE 360 H 0.01 0.54 -0.27 -0.55 8.25 7.98 3kp0A1 ILE 360 HA 0.03 0.01 0.34 -0.75 4.18 3.80 3kp0A1 ILE 360 HB 0.00 0.07 0.09 -0.04 1.89 2.01 3kp0A1 ILE 360 HG12 -0.02 0.22 -0.03 -0.04 1.49 1.62 3kp0A1 ILE 360 HG13 -0.08 0.08 -0.17 -0.04 1.21 1.01 3kp0A1 ILE 360 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.71 3kp0A1 ILE 360 HD13 -0.07 -0.05 -0.37 -0.04 0.88 0.35 3kp0A1 GLY 361 H 0.01 0.54 -0.11 -0.55 8.43 8.33 3kp0A1 GLY 361 HA2 -0.03 0.01 0.50 -0.51 4.01 3.97 3kp0A1 GLY 361 HA3 -0.01 -0.00 0.30 -0.51 4.01 3.80 3kp0A1 MET 362 H 0.01 0.43 -0.43 -0.55 8.47 7.93 3kp0A1 MET 362 HA -0.00 0.12 0.77 -0.75 4.52 4.66 3kp0A1 MET 362 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 3kp0A1 MET 362 HB3 0.01 -0.14 0.14 -0.04 2.03 2.00 3kp0A1 MET 362 HG2 0.01 -0.07 -0.13 -0.04 2.63 2.40 3kp0A1 MET 362 HG3 0.02 0.48 0.02 -0.04 2.56 3.03 3kp0A1 MET 362 HE3 0.03 -0.02 -0.27 -0.04 2.10 1.79 3kp0A1 ASP 363 H 0.02 0.46 -0.50 -0.55 8.40 7.83 3kp0A1 ASP 363 HA 0.04 -0.01 0.58 -0.75 4.63 4.48 3kp0A1 ASP 363 HB2 0.12 0.21 0.18 -0.04 2.71 3.18 3kp0A1 ASP 363 HB3 0.04 0.05 0.13 -0.04 2.70 2.87 3kp0A1 GLY 364 H 0.02 0.17 0.27 -0.55 8.43 8.34 3kp0A1 GLY 364 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 3kp0A1 GLY 364 HA3 -0.00 0.15 0.38 -0.51 4.01 4.02 3kp0A1 LEU 365 H 0.00 0.54 -0.35 -0.55 8.37 8.02 3kp0A1 LEU 365 HA -0.00 0.06 0.22 -0.75 4.35 3.87 3kp0A1 LEU 365 HB2 0.00 0.09 0.07 -0.04 1.64 1.76 3kp0A1 LEU 365 HB3 0.01 0.03 0.10 -0.04 1.64 1.74 3kp0A1 LEU 365 HG 0.00 -0.05 -0.20 -0.04 1.64 1.35 3kp0A1 LEU 365 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3kp0A1 LEU 365 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 3kp0A1 MET 366 H 0.00 0.11 -0.23 -0.55 8.47 7.80 3kp0A1 MET 366 HA 0.00 0.12 0.55 -0.75 4.52 4.44 3kp0A1 MET 366 HB2 0.00 -0.02 0.06 -0.04 2.15 2.14 3kp0A1 MET 366 HB3 -0.00 0.04 0.18 -0.04 2.03 2.21 3kp0A1 MET 366 HG2 0.00 -0.06 0.00 -0.04 2.63 2.53 3kp0A1 MET 366 HG3 0.00 0.19 0.04 -0.04 2.56 2.75 3kp0A1 MET 366 HE3 0.00 0.05 -0.02 -0.04 2.10 2.09 3kp0A1 ASP 367 H -0.00 0.45 -0.31 -0.55 8.40 7.99 3kp0A1 ASP 367 HA -0.00 0.10 0.79 -0.75 4.63 4.76 3kp0A1 ASP 367 HB2 -0.00 0.19 0.14 -0.04 2.71 3.00 3kp0A1 ASP 367 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 3kp0A1 MET 368 H -0.00 0.40 -0.12 -0.55 8.47 8.20 3kp0A1 MET 368 HA -0.00 0.15 0.89 -0.75 4.52 4.80 3kp0A1 MET 368 HB2 -0.00 0.13 0.09 -0.04 2.15 2.32 3kp0A1 MET 368 HB3 -0.00 -0.09 0.06 -0.04 2.03 1.96 3kp0A1 MET 368 HG2 -0.00 0.02 -0.15 -0.04 2.63 2.46 3kp0A1 MET 368 HG3 -0.01 0.03 -0.19 -0.04 2.56 2.35 3kp0A1 MET 368 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3kp0A1 VAL 369 H 0.00 0.23 0.22 -0.55 8.24 8.14 3kp0A1 VAL 369 HA 0.00 0.13 0.91 -0.75 4.13 4.42 3kp0A1 VAL 369 HB 0.00 0.02 -0.06 -0.04 2.12 2.05 3kp0A1 VAL 369 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 3kp0A1 VAL 369 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 3kp0A1 GLN 370 H 0.00 0.20 0.17 -0.55 8.47 8.30 3kp0A1 GLN 370 HA 0.00 0.19 0.45 -0.75 4.36 4.24 3kp0A1 GLN 370 HB2 -0.00 -0.05 0.18 -0.04 2.15 2.24 3kp0A1 GLN 370 HB3 0.00 0.18 -0.17 -0.04 2.02 1.98 3kp0A1 GLN 370 HG2 0.00 -0.06 -0.14 -0.04 2.40 2.17 3kp0A1 GLN 370 HG3 0.00 0.03 -0.38 -0.04 2.39 2.00 3kp0A1 GLN 370 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 3kp0A1 GLN 370 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 3kp0A1 LEU 371 H -0.00 0.21 0.16 -0.55 8.37 8.19 3kp0A1 LEU 371 HA 0.00 0.06 0.57 -0.75 4.35 4.23 3kp0A1 LEU 371 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 3kp0A1 LEU 371 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 3kp0A1 LEU 371 HG -0.00 0.03 0.06 -0.04 1.64 1.69 3kp0A1 LEU 371 HD13 -0.01 0.03 0.02 -0.04 0.93 0.94 3kp0A1 LEU 371 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 3kp0A1 LYS 372 H 0.00 0.15 0.12 -0.55 8.42 8.13 3kp0A1 LYS 372 HA 0.00 0.11 0.68 -0.75 4.32 4.35 3kp0A1 LYS 372 HB2 0.01 -0.03 0.22 -0.04 1.87 2.02 3kp0A1 LYS 372 HB3 0.01 0.01 0.19 -0.04 1.79 1.96 3kp0A1 LYS 372 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 3kp0A1 LYS 372 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 3kp0A1 LYS 372 HD2 0.02 -0.06 0.08 -0.04 1.69 1.69 3kp0A1 LYS 372 HD3 0.01 -0.01 0.09 -0.04 1.68 1.73 3kp0A1 LYS 372 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 3kp0A1 LYS 372 HE3 0.01 0.04 0.04 -0.04 2.99 3.05 3kp0A1 ARG 373 H 0.00 0.27 0.09 -0.55 8.46 8.26 3kp0A1 ARG 373 HA -0.00 0.02 -0.09 -0.75 4.34 3.52 3kp0A1 ARG 373 HB2 -0.00 0.11 0.02 -0.04 1.90 1.98 3kp0A1 ARG 373 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 3kp0A1 ARG 373 HG2 -0.00 0.06 -0.01 -0.04 1.67 1.68 3kp0A1 ARG 373 HG3 0.00 -0.03 -0.07 -0.04 1.67 1.53 3kp0A1 ARG 373 HD2 -0.00 -0.09 0.07 -0.04 3.22 3.16 3kp0A1 ARG 373 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.16 3kp0A1 GLU 374 H 0.00 0.10 -0.05 -0.55 8.60 8.11 3kp0A1 GLU 374 HA 0.00 0.12 0.91 -0.75 4.29 4.57 3kp0A1 GLU 374 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 3kp0A1 GLU 374 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 3kp0A1 GLU 374 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 3kp0A1 GLU 374 HG3 0.01 -0.00 0.09 -0.04 2.34 2.39 3kp0A1 GLY 375 H 0.01 0.26 0.19 -0.55 8.43 8.34 3kp0A1 GLY 375 HA2 0.02 0.10 0.34 -0.51 4.01 3.95 3kp0A1 GLY 375 HA3 0.01 0.21 0.67 -0.51 4.01 4.39 3kp0A1 VAL 376 H 0.02 0.24 0.15 -0.55 8.24 8.10 3kp0A1 VAL 376 HA 0.02 0.10 0.52 -0.75 4.13 4.01 3kp0A1 VAL 376 HB 0.07 0.03 0.14 -0.04 2.12 2.33 3kp0A1 VAL 376 HG13 0.05 0.02 0.05 -0.04 0.97 1.04 3kp0A1 VAL 376 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 3kp0A1 LEU 377 H -0.02 0.10 -0.51 -0.55 8.37 7.39 3kp0A1 LEU 377 HA -0.08 0.10 0.32 -0.75 4.35 3.94 3kp0A1 LEU 377 HB2 -0.05 -0.02 -0.01 -0.04 1.64 1.52 3kp0A1 LEU 377 HB3 -0.02 0.20 -0.06 -0.04 1.64 1.72 3kp0A1 LEU 377 HG -0.02 0.03 -0.44 -0.04 1.64 1.17 3kp0A1 LEU 377 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.76 3kp0A1 LEU 377 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.62 3kp0A1 GLY 378 H -0.00 0.13 -0.16 -0.55 8.43 7.85 3kp0A1 GLY 378 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 3kp0A1 GLY 378 HA3 0.01 0.15 0.41 -0.51 4.01 4.07 3kp0A1 ASP 379 H 0.01 0.21 -0.49 -0.55 8.40 7.58 3kp0A1 ASP 379 HA 0.02 0.08 0.41 -0.75 4.63 4.39 3kp0A1 ASP 379 HB2 0.02 0.11 0.12 -0.04 2.71 2.92 3kp0A1 ASP 379 HB3 0.03 -0.01 0.02 -0.04 2.70 2.71 3kp0A1 THR 380 H 0.02 0.39 -0.09 -0.55 8.28 8.05 3kp0A1 THR 380 HA 0.07 0.03 0.60 -0.75 4.39 4.33 3kp0A1 THR 380 HB 0.01 0.09 0.14 -0.04 4.32 4.52 3kp0A1 THR 380 HG23 0.09 -0.01 0.04 -0.04 1.22 1.30 3kp0A1 VAL 381 H 0.02 0.56 -0.03 -0.55 8.24 8.25 3kp0A1 VAL 381 HA 0.05 0.05 0.49 -0.75 4.13 3.96 3kp0A1 VAL 381 HB 0.02 0.10 0.11 -0.04 2.12 2.31 3kp0A1 VAL 381 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3kp0A1 VAL 381 HG23 0.01 0.10 0.04 -0.04 0.95 1.06 3kp0A1 ARG 382 H 0.04 0.31 -0.52 -0.55 8.46 7.74 3kp0A1 ARG 382 HA 0.04 0.07 0.46 -0.75 4.34 4.15 3kp0A1 ARG 382 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 3kp0A1 ARG 382 HB3 0.03 0.15 0.23 -0.04 1.80 2.17 3kp0A1 ARG 382 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 3kp0A1 ARG 382 HG3 0.03 -0.03 -0.30 -0.04 1.67 1.33 3kp0A1 ARG 382 HD2 0.03 -0.02 0.10 -0.04 3.22 3.28 3kp0A1 ARG 382 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 3kp0A1 GLU 383 H 0.06 0.36 -0.04 -0.55 8.60 8.44 3kp0A1 GLU 383 HA 0.05 0.02 0.46 -0.75 4.29 4.08 3kp0A1 GLU 383 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 3kp0A1 GLU 383 HB3 0.09 0.02 0.24 -0.04 1.99 2.30 3kp0A1 GLU 383 HG2 0.10 0.02 -0.26 -0.04 2.34 2.16 3kp0A1 GLU 383 HG3 0.05 -0.04 0.04 -0.04 2.34 2.34 3kp0A1 LEU 384 H 0.12 0.65 -0.02 -0.55 8.37 8.57 3kp0A1 LEU 384 HA 0.18 0.01 0.43 -0.75 4.35 4.21 3kp0A1 LEU 384 HB2 0.15 0.11 0.05 -0.04 1.64 1.91 3kp0A1 LEU 384 HB3 0.23 -0.03 -0.04 -0.04 1.64 1.75 3kp0A1 LEU 384 HG 0.17 0.14 0.09 -0.04 1.64 2.00 3kp0A1 LEU 384 HD13 0.23 -0.00 -0.17 -0.04 0.93 0.94 3kp0A1 LEU 384 HD23 0.27 -0.02 -0.02 -0.04 0.89 1.09 3kp0A1 LYS 385 H 0.09 0.35 -0.42 -0.55 8.42 7.89 3kp0A1 LYS 385 HA 0.09 0.02 0.39 -0.75 4.32 4.06 3kp0A1 LYS 385 HB2 0.05 0.19 0.18 -0.04 1.87 2.25 3kp0A1 LYS 385 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 3kp0A1 LYS 385 HG2 0.06 -0.07 0.03 -0.04 1.46 1.43 3kp0A1 LYS 385 HG3 0.05 0.47 0.18 -0.04 1.46 2.13 3kp0A1 LYS 385 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 3kp0A1 LYS 385 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 3kp0A1 LYS 385 HE2 0.03 0.04 0.03 -0.04 2.99 3.04 3kp0A1 LYS 385 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 3kp0A1 GLU 386 H 0.06 0.46 -0.12 -0.55 8.60 8.46 3kp0A1 GLU 386 HA 0.05 0.00 0.47 -0.75 4.29 4.06 3kp0A1 GLU 386 HB2 0.05 0.13 0.24 -0.04 2.09 2.47 3kp0A1 GLU 386 HB3 0.04 -0.07 0.02 -0.04 1.99 1.95 3kp0A1 GLU 386 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 3kp0A1 GLU 386 HG3 0.04 0.19 0.10 -0.04 2.34 2.63 3kp0A1 ARG 387 H 0.09 0.76 0.01 -0.55 8.46 8.76 3kp0A1 ARG 387 HA 0.14 -0.03 0.39 -0.75 4.34 4.09 3kp0A1 ARG 387 HB2 0.15 0.07 0.14 -0.04 1.90 2.21 3kp0A1 ARG 387 HB3 0.18 0.00 -0.01 -0.04 1.80 1.93 3kp0A1 ARG 387 HG2 -0.02 -0.06 0.09 -0.04 1.67 1.63 3kp0A1 ARG 387 HG3 0.04 0.18 0.06 -0.04 1.67 1.91 3kp0A1 ARG 387 HD2 0.09 -0.08 -0.03 -0.04 3.22 3.16 3kp0A1 ARG 387 HD3 -0.27 0.28 0.06 -0.04 3.22 3.26 3kp0A1 ALA 388 H 0.12 0.51 -0.33 -0.55 8.40 8.15 3kp0A1 ALA 388 HA 0.07 0.01 0.50 -0.75 4.34 4.16 3kp0A1 ALA 388 HB3 0.09 0.03 0.12 -0.04 1.41 1.60 3kp0A1 VAL 389 H 0.07 0.61 0.02 -0.55 8.24 8.39 3kp0A1 VAL 389 HA 0.05 -0.02 0.43 -0.75 4.13 3.84 3kp0A1 VAL 389 HB 0.06 0.10 0.19 -0.04 2.12 2.43 3kp0A1 VAL 389 HG13 0.04 -0.03 -0.03 -0.04 0.97 0.91 3kp0A1 VAL 389 HG23 0.03 0.11 0.09 -0.04 0.95 1.15 3kp0A1 LEU 390 H 0.12 0.72 -0.18 -0.55 8.37 8.48 3kp0A1 LEU 390 HA 0.12 -0.02 0.46 -0.75 4.35 4.15 3kp0A1 LEU 390 HB2 0.26 0.16 0.15 -0.04 1.64 2.17 3kp0A1 LEU 390 HB3 0.26 -0.06 -0.01 -0.04 1.64 1.79 3kp0A1 LEU 390 HG 0.08 0.10 0.01 -0.04 1.64 1.79 3kp0A1 LEU 390 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 3kp0A1 LEU 390 HD23 0.05 -0.02 0.01 -0.04 0.89 0.88 3kp0A1 PHE 391 H 0.12 0.60 -0.09 -0.55 8.34 8.43 3kp0A1 PHE 391 HA -0.66 -0.04 0.40 -0.75 4.62 3.57 3kp0A1 PHE 391 HB2 -0.96 0.10 0.15 -0.04 3.15 2.40 3kp0A1 PHE 391 HB3 -0.31 0.15 0.15 -0.04 3.06 3.01 3kp0A1 PHE 391 HD2 -0.43 -0.02 -0.20 -0.04 7.28 6.58 3kp0A1 PHE 391 HE2 -0.28 -0.04 -0.04 -0.04 7.38 6.97 3kp0A1 PHE 391 HZ -0.70 0.07 -0.13 -0.04 7.32 6.51 3kp0A1 MET 392 H 0.11 0.68 -0.16 -0.55 8.47 8.56 3kp0A1 MET 392 HA 0.15 -0.06 0.44 -0.75 4.52 4.30 3kp0A1 MET 392 HB2 0.07 0.20 0.17 -0.04 2.15 2.55 3kp0A1 MET 392 HB3 0.07 -0.07 -0.02 -0.04 2.03 1.97 3kp0A1 MET 392 HG2 0.02 0.07 0.00 -0.04 2.63 2.68 3kp0A1 MET 392 HG3 0.03 0.00 -0.04 -0.04 2.56 2.51 3kp0A1 MET 392 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.06 3kp0A1 GLU 393 H 0.10 0.66 -0.08 -0.55 8.60 8.74 3kp0A1 GLU 393 HA 0.07 -0.03 0.45 -0.75 4.29 4.03 3kp0A1 GLU 393 HB2 0.09 0.17 0.26 -0.04 2.09 2.57 3kp0A1 GLU 393 HB3 0.06 -0.08 0.03 -0.04 1.99 1.96 3kp0A1 GLU 393 HG2 0.05 -0.06 0.05 -0.04 2.34 2.33 3kp0A1 GLU 393 HG3 0.06 0.09 0.04 -0.04 2.34 2.49 3kp0A1 GLU 394 H 0.13 0.59 -0.13 -0.55 8.60 8.64 3kp0A1 GLU 394 HA 0.11 0.00 0.49 -0.75 4.29 4.14 3kp0A1 GLU 394 HB2 0.09 0.01 0.07 -0.04 2.09 2.23 3kp0A1 GLU 394 HB3 0.06 0.14 0.09 -0.04 1.99 2.23 3kp0A1 GLU 394 HG2 0.33 -0.03 -0.11 -0.04 2.34 2.50 3kp0A1 GLU 394 HG3 0.10 -0.05 0.07 -0.04 2.34 2.42 3kp0A1 ILE 395 H 0.22 0.45 -0.24 -0.55 8.25 8.13 3kp0A1 ILE 395 HA 0.17 0.04 0.46 -0.75 4.18 4.09 3kp0A1 ILE 395 HB 0.20 0.18 0.11 -0.04 1.89 2.34 3kp0A1 ILE 395 HG12 0.43 -0.08 -0.03 -0.04 1.49 1.77 3kp0A1 ILE 395 HG13 0.47 0.29 0.03 -0.04 1.21 1.97 3kp0A1 ILE 395 HG23 0.16 -0.03 -0.23 -0.04 0.93 0.78 3kp0A1 ILE 395 HD13 0.35 -0.03 -0.09 -0.04 0.88 1.07 3kp0A1 ILE 396 H 0.10 0.45 -0.19 -0.55 8.25 8.06 3kp0A1 ILE 396 HA 0.04 -0.02 0.70 -0.75 4.18 4.15 3kp0A1 ILE 396 HB 0.06 0.17 0.19 -0.04 1.89 2.26 3kp0A1 ILE 396 HG12 0.04 -0.07 0.02 -0.04 1.49 1.44 3kp0A1 ILE 396 HG13 0.06 0.05 0.01 -0.04 1.21 1.29 3kp0A1 ILE 396 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.77 3kp0A1 ILE 396 HD13 0.04 0.00 -0.02 -0.04 0.88 0.86 3kp0A1 GLU 397 H 0.07 0.57 0.06 -0.55 8.60 8.75 3kp0A1 GLU 397 HA 0.03 0.02 0.44 -0.75 4.29 4.03 3kp0A1 GLU 397 HB2 0.06 0.15 0.19 -0.04 2.09 2.45 3kp0A1 GLU 397 HB3 0.07 0.07 0.12 -0.04 1.99 2.21 3kp0A1 GLU 397 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 3kp0A1 GLU 397 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3kp0A1 ALA 398 H 0.07 0.48 -0.29 -0.55 8.40 8.11 3kp0A1 ALA 398 HA 0.01 0.06 0.44 -0.75 4.34 4.09 3kp0A1 ALA 398 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 3kp0A1 GLY 399 H 0.00 0.41 -0.90 -0.55 8.43 7.40 3kp0A1 GLY 399 HA2 -0.01 0.08 0.28 -0.51 4.01 3.86 3kp0A1 GLY 399 HA3 -0.02 0.01 0.25 -0.51 4.01 3.75 3kp0A1 GLY 400 H -0.02 0.54 0.15 -0.55 8.43 8.55 3kp0A1 GLY 400 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 3kp0A1 GLY 400 HA3 -0.07 0.14 0.72 -0.51 4.01 4.29 3kp0A1 TYR 401 H -0.04 0.17 0.14 -0.55 8.29 8.01 3kp0A1 TYR 401 HA -0.00 0.11 0.32 -0.75 4.56 4.23 3kp0A1 TYR 401 HB2 -0.14 0.07 0.10 -0.04 3.06 3.05 3kp0A1 TYR 401 HB3 -0.40 -0.01 0.11 -0.04 2.98 2.63 3kp0A1 TYR 401 HD2 -0.05 0.02 -0.10 -0.04 7.15 6.98 3kp0A1 TYR 401 HE2 -0.21 0.01 -0.06 -0.04 6.85 6.55 3kp0A1 PHE 402 H -0.20 0.14 -0.07 -0.55 8.34 7.65 3kp0A1 PHE 402 HA -0.21 0.05 0.47 -0.75 4.62 4.18 3kp0A1 PHE 402 HB2 -0.06 0.07 0.07 -0.04 3.15 3.20 3kp0A1 PHE 402 HB3 -0.08 -0.01 0.03 -0.04 3.06 2.96 3kp0A1 PHE 402 HD2 -0.02 0.02 -0.06 -0.04 7.28 7.18 3kp0A1 PHE 402 HE2 -0.17 0.04 -0.05 -0.04 7.38 7.16 3kp0A1 PHE 402 HZ -0.05 0.05 -0.06 -0.04 7.32 7.21 3kp0A1 ASN 403 H -0.02 0.21 -0.27 -0.55 8.53 7.90 3kp0A1 ASN 403 HA -0.07 0.00 0.38 -0.75 4.76 4.32 3kp0A1 ASN 403 HB2 -0.11 0.18 -0.14 -0.04 2.88 2.77 3kp0A1 ASN 403 HB3 -0.12 0.04 -0.04 -0.04 2.79 2.63 3kp0A1 ASN 403 HD21 -0.02 -0.10 0.05 -0.04 7.03 6.91 3kp0A1 ASN 403 HD22 -0.04 0.34 0.10 -0.04 7.74 8.10 3kp0A1 ALA 404 H -0.24 0.38 -0.23 -0.55 8.40 7.77 3kp0A1 ALA 404 HA -1.28 0.09 0.44 -0.75 4.34 2.84 3kp0A1 ALA 404 HB3 -0.27 0.02 0.04 -0.04 1.41 1.16 3kp0A1 VAL 405 H -0.24 0.53 -0.13 -0.55 8.24 7.86 3kp0A1 VAL 405 HA 0.17 -0.03 0.48 -0.75 4.13 3.99 3kp0A1 VAL 405 HB -0.20 0.10 0.23 -0.04 2.12 2.22 3kp0A1 VAL 405 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.75 3kp0A1 VAL 405 HG23 -0.64 0.01 0.04 -0.04 0.95 0.32 3kp0A1 GLU 406 H -0.10 0.60 -0.00 -0.55 8.60 8.55 3kp0A1 GLU 406 HA -0.04 0.18 0.45 -0.75 4.29 4.12 3kp0A1 GLU 406 HB2 -0.06 0.09 0.21 -0.04 2.09 2.29 3kp0A1 GLU 406 HB3 -0.06 0.07 0.01 -0.04 1.99 1.97 3kp0A1 GLU 406 HG2 -0.04 0.02 0.14 -0.04 2.34 2.42 3kp0A1 GLU 406 HG3 -0.06 -0.02 0.34 -0.04 2.34 2.56 3kp0A1 GLN 407 H -0.12 0.24 -0.72 -0.55 8.47 7.33 3kp0A1 GLN 407 HA 0.01 0.13 0.76 -0.75 4.36 4.52 3kp0A1 GLN 407 HB2 -0.28 0.04 0.10 -0.04 2.15 1.98 3kp0A1 GLN 407 HB3 0.15 -0.06 0.12 -0.04 2.02 2.19 3kp0A1 GLN 407 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 3kp0A1 GLN 407 HG3 -0.10 0.07 -0.07 -0.04 2.39 2.26 3kp0A1 GLN 407 HE21 -0.08 0.01 -0.03 -0.04 6.97 6.83 3kp0A1 GLN 407 HE22 -0.10 -0.04 -0.04 -0.04 7.69 7.48 3kp0A1 GLY 408 H 0.06 0.59 -0.25 -0.55 8.43 8.28 3kp0A1 GLY 408 HA2 0.10 0.15 -0.02 -0.51 4.01 3.73 3kp0A1 GLY 408 HA3 0.08 0.04 0.18 -0.51 4.01 3.79 3kp0A1 PHE 409 H 0.32 0.53 -0.10 -0.55 8.34 8.54 3kp0A1 PHE 409 HA -0.15 0.05 0.42 -0.75 4.62 4.18 3kp0A1 PHE 409 HB2 -0.13 0.11 -0.07 -0.04 3.15 3.02 3kp0A1 PHE 409 HB3 -0.46 -0.08 -0.11 -0.04 3.06 2.37 3kp0A1 PHE 409 HD2 -0.09 -0.00 -0.16 -0.04 7.28 6.98 3kp0A1 PHE 409 HE2 -0.06 0.02 -0.22 -0.04 7.38 7.08 3kp0A1 PHE 409 HZ -0.05 0.01 -0.06 -0.04 7.32 7.19 3kp0A1 PHE 410 H 0.35 0.16 -0.24 -0.55 8.34 8.06 3kp0A1 PHE 410 HA 0.20 0.18 0.90 -0.75 4.62 5.14 3kp0A1 PHE 410 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 3kp0A1 PHE 410 HB3 0.05 -0.01 0.03 -0.04 3.06 3.08 3kp0A1 PHE 410 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 3kp0A1 PHE 410 HE2 -0.10 -0.01 -0.14 -0.04 7.38 7.09 3kp0A1 PHE 410 HZ 0.23 0.00 -0.09 -0.04 7.32 7.43 3kp0A1 VAL 411 H 0.21 0.19 0.16 -0.55 8.24 8.25 3kp0A1 VAL 411 HA 0.09 0.08 0.27 -0.75 4.13 3.82 3kp0A1 VAL 411 HB 0.05 0.07 -0.09 -0.04 2.12 2.11 3kp0A1 VAL 411 HG13 0.03 0.05 0.12 -0.04 0.97 1.13 3kp0A1 VAL 411 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.88 3kp0A1 ASP 412 H 0.08 0.09 -0.53 -0.55 8.40 7.49 3kp0A1 ASP 412 HA 0.01 0.00 0.41 -0.75 4.63 4.31 3kp0A1 ASP 412 HB2 0.01 0.30 -0.06 -0.04 2.71 2.92 3kp0A1 ASP 412 HB3 0.00 0.10 0.07 -0.04 2.70 2.82 3kp0A1 SER 413 H -0.01 0.06 0.07 -0.55 8.46 8.04 3kp0A1 SER 413 HA -0.04 0.17 0.23 -0.75 4.49 4.10 3kp0A1 SER 413 HB2 -0.06 -0.08 0.12 -0.04 3.95 3.89 3kp0A1 SER 413 HB3 -0.03 0.09 0.10 -0.04 3.93 4.05 3kp0A1 GLY 414 H -0.01 -0.05 -0.62 -0.55 8.43 7.21 3kp0A1 GLY 414 HA2 -0.02 0.04 0.53 -0.51 4.01 4.05 3kp0A1 GLY 414 HA3 -0.02 0.05 0.04 -0.51 4.01 3.57 3kp0A1 TYR 415 H 0.09 0.06 0.09 -0.55 8.29 7.99 3kp0A1 TYR 415 HA -0.01 0.37 0.74 -0.75 4.56 4.90 3kp0A1 TYR 415 HB2 -0.08 -0.05 0.18 -0.04 3.06 3.08 3kp0A1 TYR 415 HB3 -0.02 -0.08 0.23 -0.04 2.98 3.07 3kp0A1 TYR 415 HD2 0.05 0.05 0.07 -0.04 7.15 7.29 3kp0A1 TYR 415 HE2 0.10 -0.05 0.00 -0.04 6.85 6.87 3kp0A1 TYR 416 H 0.26 0.26 0.20 -0.55 8.29 8.46 3kp0A1 TYR 416 HA -0.13 0.06 -0.03 -0.75 4.56 3.70 3kp0A1 TYR 416 HB2 -0.02 0.08 0.08 -0.04 3.06 3.16 3kp0A1 TYR 416 HB3 0.12 -0.08 0.05 -0.04 2.98 3.03 3kp0A1 TYR 416 HD2 -0.33 0.03 -0.17 -0.04 7.15 6.64 3kp0A1 TYR 416 HE2 -0.43 -0.03 -0.06 -0.04 6.85 6.29 3kp0A1 PRO 417 HA -2.49 0.05 0.26 -0.51 4.44 1.75 3kp0A1 PRO 417 HB2 -0.51 0.01 -0.03 -0.04 2.28 1.71 3kp0A1 PRO 417 HB3 -0.73 0.02 0.08 -0.04 2.02 1.34 3kp0A1 PRO 417 HG2 -0.29 -0.00 0.04 -0.04 2.03 1.74 3kp0A1 PRO 417 HG3 -0.24 0.02 0.08 -0.04 2.03 1.84 3kp0A1 PRO 417 HD2 -0.30 0.16 0.28 -0.04 3.68 3.78 3kp0A1 PRO 417 HD3 -0.19 0.06 0.32 -0.04 3.65 3.79 3kp0A1 GLU 418 H -0.28 0.35 -0.05 -0.55 8.60 8.09 3kp0A1 GLU 418 HA -0.18 0.01 0.42 -0.75 4.29 3.79 3kp0A1 GLU 418 HB2 -0.10 0.02 0.05 -0.04 2.09 2.03 3kp0A1 GLU 418 HB3 -0.07 0.23 -0.12 -0.04 1.99 1.99 3kp0A1 GLU 418 HG2 -0.04 -0.18 -0.37 -0.04 2.34 1.72 3kp0A1 GLU 418 HG3 -0.06 0.04 -0.14 -0.04 2.34 2.13 3kp0A1 ARG 419 H -0.14 0.21 0.13 -0.55 8.46 8.12 3kp0A1 ARG 419 HA -0.10 0.05 0.86 -0.75 4.34 4.39 3kp0A1 ARG 419 HB2 -0.22 0.14 -0.09 -0.04 1.90 1.68 3kp0A1 ARG 419 HB3 -0.17 0.03 0.11 -0.04 1.80 1.73 3kp0A1 ARG 419 HG2 -0.09 -0.01 -0.24 -0.04 1.67 1.29 3kp0A1 ARG 419 HG3 -0.10 -0.17 0.00 -0.04 1.67 1.36 3kp0A1 ARG 419 HD2 -0.18 0.00 -0.04 -0.04 3.22 2.96 3kp0A1 ARG 419 HD3 -0.11 0.09 -0.07 -0.04 3.22 3.09 3kp0A1 ASN 420 H -0.05 0.03 0.09 -0.55 8.53 8.05 3kp0A1 ASN 420 HA -0.04 0.22 0.59 -0.75 4.76 4.78 3kp0A1 ASN 420 HB2 -0.03 -0.20 0.05 -0.04 2.88 2.66 3kp0A1 ASN 420 HB3 -0.02 0.10 0.01 -0.04 2.79 2.83 3kp0A1 ASN 420 HD21 -0.03 0.06 -0.15 -0.04 7.03 6.88 3kp0A1 ASN 420 HD22 -0.03 -0.02 -0.11 -0.04 7.74 7.54 3kp0A1 GLY 421 H -0.04 -0.01 0.02 -0.55 8.43 7.85 3kp0A1 GLY 421 HA2 -0.02 0.11 0.27 -0.51 4.01 3.87 3kp0A1 GLY 421 HA3 -0.02 0.21 0.57 -0.51 4.01 4.26 3kp0A1 ASP 422 H -0.01 -0.16 -0.07 -0.55 8.40 7.61 3kp0A1 ASP 422 HA -0.00 0.26 0.65 -0.75 4.63 4.79 3kp0A1 ASP 422 HB2 -0.01 0.08 0.15 -0.04 2.71 2.90 3kp0A1 ASP 422 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 3kp0A1 GLY 423 H 0.01 -0.11 -0.26 -0.55 8.43 7.52 3kp0A1 GLY 423 HA2 0.03 0.16 -0.18 -0.51 4.01 3.52 3kp0A1 GLY 423 HA3 0.04 0.18 0.06 -0.51 4.01 3.78 3kp0A1 ILE 424 H 0.05 0.43 0.19 -0.55 8.25 8.37 3kp0A1 ILE 424 HA -0.01 0.14 0.71 -0.75 4.18 4.27 3kp0A1 ILE 424 HB -0.04 -0.07 0.14 -0.04 1.89 1.88 3kp0A1 ILE 424 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.45 3kp0A1 ILE 424 HG13 -0.07 0.03 0.03 -0.04 1.21 1.16 3kp0A1 ILE 424 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.61 3kp0A1 ILE 424 HD13 -0.02 0.01 -0.00 -0.04 0.88 0.83 3kp0A1 ALA 425 H -0.00 0.23 0.13 -0.55 8.40 8.21 3kp0A1 ALA 425 HA 0.01 0.24 0.93 -0.75 4.34 4.75 3kp0A1 ALA 425 HB3 0.00 0.03 -0.04 -0.04 1.41 1.37 3kp0A1 ARG 426 H -0.04 0.19 -0.00 -0.55 8.46 8.05 3kp0A1 ARG 426 HA -0.05 0.17 0.80 -0.75 4.34 4.52 3kp0A1 ARG 426 HB2 -0.08 -0.09 -0.08 -0.04 1.90 1.61 3kp0A1 ARG 426 HB3 -0.07 0.03 -0.06 -0.04 1.80 1.66 3kp0A1 ARG 426 HG2 -0.08 -0.00 -0.24 -0.04 1.67 1.30 3kp0A1 ARG 426 HG3 -0.08 0.02 -0.12 -0.04 1.67 1.45 3kp0A1 ARG 426 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 3kp0A1 ARG 426 HD3 -0.05 0.10 -0.40 -0.04 3.22 2.83 3kp0A1 GLN 427 H -0.05 0.15 0.05 -0.55 8.47 8.07 3kp0A1 GLN 427 HA -0.05 0.21 0.84 -0.75 4.36 4.60 3kp0A1 GLN 427 HB2 -0.05 -0.14 0.04 -0.04 2.15 1.95 3kp0A1 GLN 427 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 3kp0A1 GLN 427 HG2 -0.03 0.09 -0.02 -0.04 2.40 2.40 3kp0A1 GLN 427 HG3 -0.03 0.02 -0.06 -0.04 2.39 2.27 3kp0A1 GLN 427 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 3kp0A1 GLN 427 HE22 -0.03 0.10 0.02 -0.04 7.69 7.74 3kp0A1 ILE 428 H -0.08 0.25 0.16 -0.55 8.25 8.02 3kp0A1 ILE 428 HA -0.23 0.01 0.51 -0.75 4.18 3.71 3kp0A1 ILE 428 HB -0.06 0.01 0.14 -0.04 1.89 1.94 3kp0A1 ILE 428 HG12 -0.13 -0.07 0.04 -0.04 1.49 1.28 3kp0A1 ILE 428 HG13 -0.07 0.07 0.07 -0.04 1.21 1.24 3kp0A1 ILE 428 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.68 3kp0A1 ILE 428 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 3kp0A1 ASN 429 H -0.06 0.08 -0.16 -0.55 8.53 7.83 3kp0A1 ASN 429 HA -0.07 0.10 0.43 -0.75 4.76 4.47 3kp0A1 ASN 429 HB2 -0.04 0.04 0.12 -0.04 2.88 2.96 3kp0A1 ASN 429 HB3 -0.04 -0.00 0.05 -0.04 2.79 2.76 3kp0A1 ASN 429 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 3kp0A1 ASN 429 HD22 -0.03 0.02 -0.11 -0.04 7.74 7.58 3kp0A1 GLY 430 H -0.07 0.19 -0.58 -0.55 8.43 7.42 3kp0A1 GLY 430 HA2 -0.04 0.24 0.87 -0.51 4.01 4.57 3kp0A1 GLY 430 HA3 -0.04 -0.03 0.28 -0.51 4.01 3.71 3kp0A1 GLY 431 H -0.03 0.12 0.16 -0.55 8.43 8.14 3kp0A1 GLY 431 HA2 -0.02 0.14 0.33 -0.51 4.01 3.95 3kp0A1 GLY 431 HA3 -0.03 0.14 0.56 -0.51 4.01 4.17 3kp0A1 ILE 432 H 0.01 0.53 0.27 -0.55 8.25 8.52 3kp0A1 ILE 432 HA 0.02 0.11 0.72 -0.75 4.18 4.28 3kp0A1 ILE 432 HB 0.09 -0.04 0.27 -0.04 1.89 2.17 3kp0A1 ILE 432 HG12 0.06 0.02 0.04 -0.04 1.49 1.56 3kp0A1 ILE 432 HG13 0.21 0.08 0.01 -0.04 1.21 1.47 3kp0A1 ILE 432 HG23 0.13 0.00 -0.09 -0.04 0.93 0.93 3kp0A1 ILE 432 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 3kp0A1 GLY 433 H 0.01 0.22 0.23 -0.55 8.43 8.35 3kp0A1 GLY 433 HA2 0.02 0.11 0.27 -0.51 4.01 3.90 3kp0A1 GLY 433 HA3 0.01 0.15 0.87 -0.51 4.01 4.52 3kp0A1 ALA 434 H -0.01 0.14 -0.08 -0.55 8.40 7.90 3kp0A1 ALA 434 HA -0.05 -0.03 0.42 -0.75 4.34 3.92 3kp0A1 ALA 434 HB3 -0.04 0.05 -0.06 -0.04 1.41 1.32 3kp0A1 GLY 435 H -0.08 0.07 0.17 -0.55 8.43 8.05 3kp0A1 GLY 435 HA2 -0.13 0.00 0.36 -0.51 4.01 3.73 3kp0A1 GLY 435 HA3 -0.07 0.10 0.30 -0.51 4.01 3.82 3kp0A1 THR 436 H -0.12 0.07 -0.13 -0.55 8.28 7.56 3kp0A1 THR 436 HA -0.18 0.24 0.83 -0.75 4.39 4.52 3kp0A1 THR 436 HB 0.07 -0.02 0.16 -0.04 4.32 4.48 3kp0A1 THR 436 HG23 0.04 0.03 -0.21 -0.04 1.22 1.04 3kp0A1 VAL 437 H -0.26 -0.04 0.02 -0.55 8.24 7.41 3kp0A1 VAL 437 HA -0.06 0.18 0.80 -0.75 4.13 4.29 3kp0A1 VAL 437 HB -0.12 -0.04 0.04 -0.04 2.12 1.96 3kp0A1 VAL 437 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 3kp0A1 VAL 437 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 3kp0A1 PHE 438 H 0.14 0.25 0.11 -0.55 8.34 8.28 3kp0A1 PHE 438 HA 0.04 0.15 0.87 -0.75 4.62 4.92 3kp0A1 PHE 438 HB2 0.06 -0.00 -0.01 -0.04 3.15 3.16 3kp0A1 PHE 438 HB3 0.06 0.05 -0.03 -0.04 3.06 3.09 3kp0A1 PHE 438 HD2 0.04 -0.00 -0.09 -0.04 7.28 7.19 3kp0A1 PHE 438 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 3kp0A1 PHE 438 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 3kp0A1 GLU 439 H 0.15 0.13 0.08 -0.55 8.60 8.41 3kp0A1 GLU 439 HA 0.06 0.03 0.48 -0.75 4.29 4.11 3kp0A1 GLU 439 HB2 0.06 -0.02 0.09 -0.04 2.09 2.18 3kp0A1 GLU 439 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 3kp0A1 GLU 439 HG2 0.03 0.21 -0.07 -0.04 2.34 2.46 3kp0A1 GLU 439 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3kp0A1 ARG 440 H 0.02 0.10 0.19 -0.55 8.46 8.22 3kp0A1 ARG 440 HA 0.08 0.05 0.71 -0.75 4.34 4.43 3kp0A1 ARG 440 HB2 -0.03 -0.07 0.17 -0.04 1.90 1.93 3kp0A1 ARG 440 HB3 0.02 0.12 0.02 -0.04 1.80 1.92 3kp0A1 ARG 440 HG2 -1.17 0.04 0.04 -0.04 1.67 0.53 3kp0A1 ARG 440 HG3 -0.19 0.01 0.05 -0.04 1.67 1.49 3kp0A1 ARG 440 HD2 -0.06 -0.09 0.08 -0.04 3.22 3.10 3kp0A1 ARG 440 HD3 -0.25 0.23 0.01 -0.04 3.22 3.17 3kp0A1 ASP 441 H 0.21 0.10 0.16 -0.55 8.40 8.32 3kp0A1 ASP 441 HA 0.07 0.17 0.63 -0.75 4.63 4.74 3kp0A1 ASP 441 HB2 0.15 0.01 0.06 -0.04 2.71 2.89 3kp0A1 ASP 441 HB3 0.09 -0.13 0.11 -0.04 2.70 2.74 3kp0A1 GLU 442 H 0.07 0.15 0.14 -0.55 8.60 8.41 3kp0A1 GLU 442 HA 0.04 0.12 0.27 -0.75 4.29 3.97 3kp0A1 GLU 442 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 3kp0A1 GLU 442 HB3 0.05 -0.04 0.15 -0.04 1.99 2.11 3kp0A1 GLU 442 HG2 0.09 0.02 0.01 -0.04 2.34 2.42 3kp0A1 GLU 442 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 3kp0A1 ASP 443 H 0.13 -0.00 -0.26 -0.55 8.40 7.72 3kp0A1 ASP 443 HA 0.14 0.23 0.75 -0.75 4.63 4.99 3kp0A1 ASP 443 HB2 0.06 0.05 0.13 -0.04 2.71 2.91 3kp0A1 ASP 443 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.69 3kp0A1 TYR 444 H 0.36 0.42 -0.44 -0.55 8.29 8.07 3kp0A1 TYR 444 HA 0.06 0.01 0.48 -0.75 4.56 4.36 3kp0A1 TYR 444 HB2 0.14 -0.22 0.14 -0.04 3.06 3.08 3kp0A1 TYR 444 HB3 0.25 0.12 0.05 -0.04 2.98 3.36 3kp0A1 TYR 444 HD2 0.03 -0.09 -0.20 -0.04 7.15 6.84 3kp0A1 TYR 444 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.65 3kp0A1 MET 445 H -0.71 0.27 0.26 -0.55 8.47 7.74 3kp0A1 MET 445 HA -0.09 0.01 0.60 -0.75 4.52 4.28 3kp0A1 MET 445 HB2 0.00 0.25 -0.20 -0.04 2.15 2.16 3kp0A1 MET 445 HB3 -0.13 -0.05 -0.02 -0.04 2.03 1.79 3kp0A1 MET 445 HG2 -0.08 -0.08 -0.15 -0.04 2.63 2.28 3kp0A1 MET 445 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.50 3kp0A1 MET 445 HE3 -0.30 0.00 -0.06 -0.04 2.10 1.70 3kp0A1 ALA 446 H -0.18 0.22 -0.02 -0.55 8.40 7.87 3kp0A1 ALA 446 HA -0.28 0.16 0.45 -0.75 4.34 3.92 3kp0A1 ALA 446 HB3 -0.51 0.03 -0.01 -0.04 1.41 0.88 3kp0A1 PRO 447 HA -0.10 0.13 0.20 -0.51 4.44 4.16 3kp0A1 PRO 447 HB2 -0.10 0.01 0.13 -0.04 2.28 2.27 3kp0A1 PRO 447 HB3 -0.14 0.03 0.01 -0.04 2.02 1.88 3kp0A1 PRO 447 HG2 -0.11 0.04 -0.01 -0.04 2.03 1.90 3kp0A1 PRO 447 HG3 -0.15 0.05 -0.01 -0.04 2.03 1.88 3kp0A1 PRO 447 HD2 -0.15 0.11 -0.03 -0.04 3.68 3.57 3kp0A1 PRO 447 HD3 -0.19 0.15 0.01 -0.04 3.65 3.58 3kp0A1 VAL 448 H -0.09 0.58 -0.05 -0.55 8.24 8.13 3kp0A1 VAL 448 HA -0.07 0.04 0.82 -0.75 4.13 4.16 3kp0A1 VAL 448 HB -0.08 0.01 0.00 -0.04 2.12 2.01 3kp0A1 VAL 448 HG13 -0.08 -0.02 -0.32 -0.04 0.97 0.51 3kp0A1 VAL 448 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.58 3kp0A1 THR 449 H -0.09 -0.00 0.11 -0.55 8.28 7.75 3kp0A1 THR 449 HA -0.00 0.11 0.56 -0.75 4.39 4.30 3kp0A1 THR 449 HB -0.25 -0.03 0.03 -0.04 4.32 4.03 3kp0A1 THR 449 HG23 0.05 0.06 0.03 -0.04 1.22 1.32 3kp0A1 ALA 450 H 0.04 0.16 0.13 -0.55 8.40 8.19 3kp0A1 ALA 450 HA 0.08 0.10 0.25 -0.75 4.34 4.02 3kp0A1 ALA 450 HB3 -0.13 0.03 -0.12 -0.04 1.41 1.14 3kp0A1 HIS 451 H 0.14 0.15 -0.09 -0.55 8.41 8.06 3kp0A1 HIS 451 HA 0.07 0.07 0.86 -0.75 4.63 4.88 3kp0A1 HIS 451 HB2 0.02 0.04 -0.13 -0.04 3.26 3.15 3kp0A1 HIS 451 HB3 0.03 0.06 0.02 -0.04 3.20 3.26 3kp0A1 HIS 451 HD2 0.05 0.18 -0.33 -0.04 6.97 6.83 3kp0A1 HIS 451 HE1 0.20 -0.04 -0.07 -0.04 7.75 7.80 3kp0A1 PHE 452 H -0.28 0.00 0.05 -0.55 8.34 7.56 3kp0A1 PHE 452 HA -0.07 0.23 0.62 -0.75 4.62 4.64 3kp0A1 PHE 452 HB2 -0.08 0.12 -0.09 -0.04 3.15 3.06 3kp0A1 PHE 452 HB3 -0.17 -0.20 0.10 -0.04 3.06 2.75 3kp0A1 PHE 452 HD2 -0.06 -0.00 0.02 -0.04 7.28 7.20 3kp0A1 PHE 452 HE2 -0.06 0.05 0.02 -0.04 7.38 7.36 3kp0A1 PHE 452 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.15 3kp0A1 GLY 453 H -0.03 -0.03 0.06 -0.55 8.43 7.89 3kp0A1 GLY 453 HA2 -0.27 0.05 0.19 -0.51 4.01 3.47 3kp0A1 GLY 453 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 3kp0A1 TYR 454 H 0.08 0.03 0.11 -0.55 8.29 7.97 3kp0A1 TYR 454 HA -0.02 0.03 0.32 -0.75 4.56 4.14 3kp0A1 TYR 454 HB2 -0.04 -0.00 0.12 -0.04 3.06 3.10 3kp0A1 TYR 454 HB3 -0.07 -0.06 0.14 -0.04 2.98 2.95 3kp0A1 TYR 454 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 3kp0A1 TYR 454 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 3kp0A1 ASN 455 H -0.26 0.18 0.12 -0.55 8.53 8.02 3kp0A1 ASN 455 HA 0.01 0.13 0.80 -0.75 4.76 4.94 3kp0A1 ASN 455 HB2 0.21 0.18 -0.11 -0.04 2.88 3.11 3kp0A1 ASN 455 HB3 -0.02 0.01 0.19 -0.04 2.79 2.93 3kp0A1 ASN 455 HD21 -0.09 0.32 0.11 -0.04 7.03 7.33 3kp0A1 ASN 455 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 3kp0A1 ASN 456 H -0.29 0.61 0.08 -0.55 8.53 8.39 3kp0A1 ASN 456 HA -0.19 -0.05 0.68 -0.75 4.76 4.45 3kp0A1 ASN 456 HB2 0.01 0.06 0.14 -0.04 2.88 3.05 3kp0A1 ASN 456 HB3 0.04 0.26 0.10 -0.04 2.79 3.15 3kp0A1 ASN 456 HD21 0.07 -0.11 -0.01 -0.04 7.03 6.93 3kp0A1 ASN 456 HD22 0.16 0.36 0.22 -0.04 7.74 8.44 3kp0A1 VAL 457 H -0.04 0.20 0.29 -0.55 8.24 8.13 3kp0A1 VAL 457 HA 0.04 0.18 0.62 -0.75 4.13 4.21 3kp0A1 VAL 457 HB 0.00 -0.03 -0.07 -0.04 2.12 1.98 3kp0A1 VAL 457 HG13 0.00 0.01 -0.17 -0.04 0.97 0.78 3kp0A1 VAL 457 HG23 -0.04 0.10 -0.00 -0.04 0.95 0.97 3kp0A1 LYS 458 H 0.01 0.06 0.09 -0.55 8.42 8.02 3kp0A1 LYS 458 HA 0.02 0.11 0.07 -0.75 4.32 3.76 3kp0A1 LYS 458 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 3kp0A1 LYS 458 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 3kp0A1 LYS 458 HG2 0.00 0.02 -0.13 -0.04 1.46 1.32 3kp0A1 LYS 458 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 3kp0A1 LYS 458 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3kp0A1 LYS 458 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3kp0A1 LYS 458 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 3kp0A1 LYS 458 HE3 0.01 0.02 0.08 -0.04 2.99 3.06 3kp0A1 GLN 459 H 0.00 0.07 -0.40 -0.55 8.47 7.59 3kp0A1 GLN 459 HA -0.08 -0.00 0.12 -0.75 4.36 3.64 3kp0A1 GLN 459 HB2 -0.27 0.01 -0.03 -0.04 2.15 1.82 3kp0A1 GLN 459 HB3 -0.07 -0.04 -0.00 -0.04 2.02 1.87 3kp0A1 GLN 459 HG2 0.06 -0.00 -0.24 -0.04 2.40 2.18 3kp0A1 GLN 459 HG3 -0.47 0.02 -0.15 -0.04 2.39 1.75 3kp0A1 GLN 459 HE21 0.10 0.26 -0.07 -0.04 6.97 7.21 3kp0A1 GLN 459 HE22 0.14 0.35 -0.04 -0.04 7.69 8.10 3kp0A1 TYR 460 H 0.16 0.24 -0.31 -0.55 8.29 7.83 3kp0A1 TYR 460 HA -0.01 0.12 0.79 -0.75 4.56 4.71 3kp0A1 TYR 460 HB2 -0.03 0.05 0.07 -0.04 3.06 3.11 3kp0A1 TYR 460 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.95 3kp0A1 TYR 460 HD2 -0.03 0.03 -0.00 -0.04 7.15 7.11 3kp0A1 TYR 460 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 3kp0A1 ASP 461 H 0.09 0.44 -0.06 -0.55 8.40 8.32 3kp0A1 ASP 461 HA 0.03 0.05 0.55 -0.75 4.63 4.51 3kp0A1 ASP 461 HB2 0.06 0.18 -0.28 -0.04 2.71 2.63 3kp0A1 ASP 461 HB3 0.04 -0.10 0.03 -0.04 2.70 2.62 3kp0A1 GLU 462 H 0.01 0.20 0.12 -0.55 8.60 8.39 3kp0A1 GLU 462 HA 0.01 0.03 0.43 -0.75 4.29 4.01 3kp0A1 GLU 462 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 3kp0A1 GLU 462 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 3kp0A1 GLU 462 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 3kp0A1 GLU 462 HG3 0.00 0.10 0.02 -0.04 2.34 2.42 3kp0A1 ALA 463 H 0.01 0.06 -0.30 -0.55 8.40 7.62 3kp0A1 ALA 463 HA 0.01 0.14 0.42 -0.75 4.34 4.15 3kp0A1 ALA 463 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3kp0A1 LEU 464 H 0.02 0.22 -0.32 -0.55 8.37 7.74 3kp0A1 LEU 464 HA 0.01 0.12 0.26 -0.75 4.35 3.98 3kp0A1 LEU 464 HB2 0.02 0.10 -0.04 -0.04 1.64 1.68 3kp0A1 LEU 464 HB3 0.00 0.01 -0.13 -0.04 1.64 1.48 3kp0A1 LEU 464 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 3kp0A1 LEU 464 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 3kp0A1 LEU 464 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 3kp0A1 VAL 465 H 0.01 0.23 -0.63 -0.55 8.24 7.30 3kp0A1 VAL 465 HA 0.00 -0.03 0.21 -0.75 4.13 3.56 3kp0A1 VAL 465 HB 0.01 0.13 0.06 -0.04 2.12 2.28 3kp0A1 VAL 465 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 3kp0A1 VAL 465 HG23 0.00 -0.03 0.06 -0.04 0.95 0.94 3kp0A1 SER 466 H 0.01 0.13 -0.39 -0.55 8.46 7.67 3kp0A1 SER 466 HA 0.02 0.20 0.76 -0.75 4.49 4.72 3kp0A1 SER 466 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 3kp0A1 SER 466 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 3kp0A1 GLU 467 H 0.01 0.74 -0.22 -0.55 8.60 8.59 3kp0A1 GLU 467 HA 0.03 0.15 0.71 -0.75 4.29 4.42 3kp0A1 GLU 467 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 3kp0A1 GLU 467 HB3 0.02 -0.08 0.13 -0.04 1.99 2.02 3kp0A1 GLU 467 HG2 0.02 -0.09 -0.51 -0.04 2.34 1.72 3kp0A1 GLU 467 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 3kp0A1 PRO 468 HA -0.02 0.06 0.22 -0.51 4.44 4.19 3kp0A1 PRO 468 HB2 -0.03 0.01 -0.08 -0.04 2.28 2.13 3kp0A1 PRO 468 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 3kp0A1 PRO 468 HG2 0.01 0.11 0.05 -0.04 2.03 2.16 3kp0A1 PRO 468 HG3 -0.00 0.14 0.04 -0.04 2.03 2.17 3kp0A1 PRO 468 HD2 0.02 0.06 -0.07 -0.04 3.68 3.64 3kp0A1 PRO 468 HD3 0.02 0.17 -0.41 -0.04 3.65 3.38 3kp0A1 SER 469 H -0.01 0.15 -0.55 -0.55 8.46 7.50 3kp0A1 SER 469 HA -0.05 0.37 0.00 -0.75 4.49 4.06 3kp0A1 SER 469 HB2 -0.03 -0.14 0.07 -0.04 3.95 3.82 3kp0A1 SER 469 HB3 -0.04 -0.14 -0.00 -0.04 3.93 3.71 3kp0A1 LYS 470 H -0.01 0.66 -0.36 -0.55 8.42 8.16 3kp0A1 LYS 470 HA -0.01 -0.05 0.64 -0.75 4.32 4.15 3kp0A1 LYS 470 HB2 0.00 0.17 0.12 -0.04 1.87 2.12 3kp0A1 LYS 470 HB3 -0.00 0.01 0.01 -0.04 1.79 1.78 3kp0A1 LYS 470 HG2 0.00 -0.00 0.10 -0.04 1.46 1.52 3kp0A1 LYS 470 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 3kp0A1 LYS 470 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3kp0A1 LYS 470 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3kp0A1 LYS 470 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3kp0A1 LYS 470 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3kp0A1 LEU 471 H -0.04 0.44 -0.28 -0.55 8.37 7.95 3kp0A1 LEU 471 HA -0.04 0.05 0.53 -0.75 4.35 4.13 3kp0A1 LEU 471 HB2 -0.09 0.20 0.10 -0.04 1.64 1.82 3kp0A1 LEU 471 HB3 -0.13 -0.01 -0.04 -0.04 1.64 1.42 3kp0A1 LEU 471 HG -0.18 -0.03 0.01 -0.04 1.64 1.40 3kp0A1 LEU 471 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 3kp0A1 LEU 471 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.79 3kp0A1 ILE 472 H -0.04 0.27 -0.53 -0.55 8.25 7.39 3kp0A1 ILE 472 HA -0.05 0.22 0.90 -0.75 4.18 4.50 3kp0A1 ILE 472 HB -0.05 0.01 0.08 -0.04 1.89 1.89 3kp0A1 ILE 472 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.37 3kp0A1 ILE 472 HG13 -0.04 0.12 -0.44 -0.04 1.21 0.81 3kp0A1 ILE 472 HG23 -0.08 -0.03 -0.20 -0.04 0.93 0.58 3kp0A1 ILE 472 HD13 -0.06 -0.06 -0.03 -0.04 0.88 0.69 3kp0A1 ASP 473 H -0.02 0.08 -0.08 -0.55 8.40 7.83 3kp0A1 ASP 473 HA -0.01 -0.05 0.34 -0.75 4.63 4.15 3kp0A1 ASP 473 HB2 -0.01 0.24 0.24 -0.04 2.71 3.14 3kp0A1 ASP 473 HB3 -0.01 -0.05 0.18 -0.04 2.70 2.78 3kp0A1 GLY 474 H -0.01 0.21 -0.10 -0.55 8.43 7.98 3kp0A1 GLY 474 HA2 -0.00 -0.17 0.29 -0.51 4.01 3.61 3kp0A1 GLY 474 HA3 -0.00 0.17 0.41 -0.51 4.01 4.08 3kp0A1 CYS 475 H -0.03 -0.06 0.14 -0.55 8.50 8.01 3kp0A1 CYS 475 HA -0.05 0.31 0.77 -0.75 4.58 4.86 3kp0A1 CYS 475 HB2 -0.08 0.01 0.22 -0.04 2.97 3.07 3kp0A1 CYS 475 HB3 -0.07 0.18 0.23 -0.04 2.97 3.28 3kp0A1 THR 476 H -0.07 0.18 0.09 -0.55 8.28 7.93 3kp0A1 THR 476 HA -0.02 0.27 0.03 -0.75 4.39 3.92 3kp0A1 THR 476 HB -0.02 0.08 -0.05 -0.04 4.32 4.29 3kp0A1 THR 476 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 3kp0A1 LEU 477 H -0.15 -0.08 -0.50 -0.55 8.37 7.10 3kp0A1 LEU 477 HA -0.10 0.21 0.39 -0.75 4.35 4.10 3kp0A1 LEU 477 HB2 -0.36 -0.17 -0.05 -0.04 1.64 1.03 3kp0A1 LEU 477 HB3 -0.76 0.11 -0.04 -0.04 1.64 0.91 3kp0A1 LEU 477 HG -0.41 -0.14 -0.08 -0.04 1.64 0.98 3kp0A1 LEU 477 HD13 -1.15 0.00 -0.13 -0.04 0.93 -0.39 3kp0A1 LEU 477 HD23 -0.87 0.05 -0.14 -0.04 0.89 -0.11 3kp0A1 GLU 478 H -0.00 0.22 -0.24 -0.55 8.60 8.03 3kp0A1 GLU 478 HA 0.12 0.24 0.89 -0.75 4.29 4.79 3kp0A1 GLU 478 HB2 0.03 -0.16 0.10 -0.04 2.09 2.02 3kp0A1 GLU 478 HB3 0.04 0.05 -0.05 -0.04 1.99 1.99 3kp0A1 GLU 478 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.33 3kp0A1 GLU 478 HG3 0.12 0.13 0.01 -0.04 2.34 2.56 3kp0A1 VAL 479 H 0.01 0.32 -0.20 -0.55 8.24 7.82 3kp0A1 VAL 479 HA 0.02 0.22 0.86 -0.75 4.13 4.47 3kp0A1 VAL 479 HB -0.00 -0.04 0.03 -0.04 2.12 2.07 3kp0A1 VAL 479 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 3kp0A1 VAL 479 HG23 0.00 0.09 -0.14 -0.04 0.95 0.86 3kp0A1 PRO 480 HA 0.02 0.12 0.32 -0.51 4.44 4.38 3kp0A1 PRO 480 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 3kp0A1 PRO 480 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 3kp0A1 PRO 480 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 3kp0A1 PRO 480 HG3 0.05 0.14 -0.04 -0.04 2.03 2.14 3kp0A1 PRO 480 HD2 0.02 0.03 0.14 -0.04 3.68 3.83 3kp0A1 PRO 480 HD3 0.04 0.37 -0.28 -0.04 3.65 3.74 3kp0A1 GLU 481 H 0.00 0.13 -0.24 -0.55 8.60 7.95 3kp0A1 GLU 481 HA 0.00 0.12 0.38 -0.75 4.29 4.04 3kp0A1 GLU 481 HB2 0.00 0.01 -0.04 -0.04 2.09 2.02 3kp0A1 GLU 481 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 3kp0A1 GLU 481 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 3kp0A1 GLU 481 HG3 -0.01 0.05 0.01 -0.04 2.34 2.36 3kp0A1 LYS 482 H 0.00 0.51 -0.54 -0.55 8.42 7.84 3kp0A1 LYS 482 HA 0.00 0.09 0.66 -0.75 4.32 4.31 3kp0A1 LYS 482 HB2 -0.01 0.13 -0.01 -0.04 1.87 1.94 3kp0A1 LYS 482 HB3 -0.01 -0.11 0.09 -0.04 1.79 1.71 3kp0A1 LYS 482 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 3kp0A1 LYS 482 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.34 3kp0A1 LYS 482 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.59 3kp0A1 LYS 482 HD3 -0.02 -0.13 -0.01 -0.04 1.68 1.48 3kp0A1 LYS 482 HE2 -0.01 -0.12 0.00 -0.04 2.99 2.82 3kp0A1 LYS 482 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3kp0A1 ILE 483 H 0.02 0.69 -0.16 -0.55 8.25 8.24 3kp0A1 ILE 483 HA 0.02 -0.05 0.61 -0.75 4.18 4.00 3kp0A1 ILE 483 HB 0.04 0.13 0.14 -0.04 1.89 2.16 3kp0A1 ILE 483 HG12 0.01 -0.15 -0.02 -0.04 1.49 1.30 3kp0A1 ILE 483 HG13 0.02 0.15 0.15 -0.04 1.21 1.48 3kp0A1 ILE 483 HG23 0.07 -0.04 -0.25 -0.04 0.93 0.67 3kp0A1 ILE 483 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 3kp0A1 VAL 484 H 0.02 0.11 0.17 -0.55 8.24 7.99 3kp0A1 VAL 484 HA 0.05 0.11 0.63 -0.75 4.13 4.16 3kp0A1 VAL 484 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 3kp0A1 VAL 484 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 3kp0A1 VAL 484 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 3kp0A1 TYR 485 H 0.16 0.23 0.16 -0.55 8.29 8.29 3kp0A1 TYR 485 HA 0.02 0.10 0.81 -0.75 4.56 4.73 3kp0A1 TYR 485 HB2 0.02 0.16 0.01 -0.04 3.06 3.21 3kp0A1 TYR 485 HB3 0.01 -0.02 0.15 -0.04 2.98 3.09 3kp0A1 TYR 485 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.99 3kp0A1 TYR 485 HE2 0.03 -0.07 -0.17 -0.04 6.85 6.59 3kp0A1 ILE 486 H -0.33 0.16 0.12 -0.55 8.25 7.65 3kp0A1 ILE 486 HA -0.14 0.19 0.89 -0.75 4.18 4.37 3kp0A1 ILE 486 HB -0.18 -0.10 0.03 -0.04 1.89 1.60 3kp0A1 ILE 486 HG12 -0.09 0.04 -0.20 -0.04 1.49 1.21 3kp0A1 ILE 486 HG13 -0.07 -0.00 -0.08 -0.04 1.21 1.02 3kp0A1 ILE 486 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.54 3kp0A1 ILE 486 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.74 3kp0A1 ASP 487 H -0.09 0.17 0.08 -0.55 8.40 8.01 3kp0A1 ASP 487 HA -0.19 0.17 0.86 -0.75 4.63 4.72 3kp0A1 ASP 487 HB2 0.18 0.08 0.06 -0.04 2.71 2.99 3kp0A1 ASP 487 HB3 0.04 -0.05 0.20 -0.04 2.70 2.85 3kp0A1 GLU 488 H -0.02 0.26 0.16 -0.55 8.60 8.46 3kp0A1 GLU 488 HA -0.03 0.09 0.79 -0.75 4.29 4.38 3kp0A1 GLU 488 HB2 0.01 0.05 0.01 -0.04 2.09 2.11 3kp0A1 GLU 488 HB3 0.00 0.03 0.08 -0.04 1.99 2.05 3kp0A1 GLU 488 HG2 0.02 -0.02 -0.49 -0.04 2.34 1.81 3kp0A1 GLU 488 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 3kp0A1 LEU 489 H -0.02 0.11 0.15 -0.55 8.37 8.07 3kp0A1 LEU 489 HA -0.02 0.24 0.84 -0.75 4.35 4.66 3kp0A1 LEU 489 HB2 -0.03 0.04 0.02 -0.04 1.64 1.62 3kp0A1 LEU 489 HB3 -0.03 0.03 0.14 -0.04 1.64 1.74 3kp0A1 LEU 489 HG -0.05 -0.10 -0.39 -0.04 1.64 1.05 3kp0A1 LEU 489 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 3kp0A1 LEU 489 HD23 -0.03 0.08 0.06 -0.04 0.89 0.96 3kp0A1 ASP 490 H -0.01 0.05 0.12 -0.55 8.40 8.01 3kp0A1 ASP 490 HA -0.01 0.18 0.79 -0.75 4.63 4.85 3kp0A1 ASP 490 HB2 -0.01 0.06 -0.01 -0.04 2.71 2.71 3kp0A1 ASP 490 HB3 -0.00 0.18 0.11 -0.04 2.70 2.95 3kp0A1 GLU 491 H -0.00 0.20 0.10 -0.55 8.60 8.35 3kp0A1 GLU 491 HA 0.00 0.15 0.49 -0.75 4.29 4.17 3kp0A1 GLU 491 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 3kp0A1 GLU 491 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 3kp0A1 GLU 491 HG2 -0.00 -0.04 -0.17 -0.04 2.34 2.09 3kp0A1 GLU 491 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 3kp0A1 ASN 492 H -0.00 -0.02 -0.05 -0.55 8.53 7.90 3kp0A1 ASN 492 HA -0.00 0.25 0.84 -0.75 4.76 5.09 3kp0A1 ASN 492 HB2 -0.00 0.04 -0.08 -0.04 2.88 2.80 3kp0A1 ASN 492 HB3 -0.00 0.07 0.06 -0.04 2.79 2.88 3kp0A1 ASN 492 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 3kp0A1 ASN 492 HD22 -0.00 0.09 -0.14 -0.04 7.74 7.65 3kp0A1 ASP 493 H -0.00 -0.01 -0.19 -0.55 8.40 7.65 3kp0A1 ASP 493 HA -0.01 0.24 0.94 -0.75 4.63 5.04 3kp0A1 ASP 493 HB2 -0.00 0.05 0.04 -0.04 2.71 2.75 3kp0A1 ASP 493 HB3 -0.00 -0.04 0.21 -0.04 2.70 2.83 3kp0A1 ASN 494 H -0.01 0.31 -0.04 -0.55 8.53 8.24 3kp0A1 ASN 494 HA 0.02 0.42 0.44 -0.75 4.76 4.89 3kp0A1 ASN 494 HB2 0.03 -0.12 0.19 -0.04 2.88 2.93 3kp0A1 ASN 494 HB3 0.01 0.19 -0.06 -0.04 2.79 2.89 3kp0A1 ASN 494 HD21 0.00 0.18 -0.11 -0.04 7.03 7.06 3kp0A1 ASN 494 HD22 0.00 0.68 -0.04 -0.04 7.74 8.34 3kp0A1 VAL 495 H 0.06 0.20 0.20 -0.55 8.24 8.16 3kp0A1 VAL 495 HA -0.05 0.07 0.34 -0.75 4.13 3.73 3kp0A1 VAL 495 HB 0.20 0.04 0.15 -0.04 2.12 2.47 3kp0A1 VAL 495 HG13 0.12 0.03 -0.04 -0.04 0.97 1.03 3kp0A1 VAL 495 HG23 -0.18 0.00 0.03 -0.04 0.95 0.76 3kp0A1 ASN 496 H 0.01 0.08 -0.23 -0.55 8.53 7.85 3kp0A1 ASN 496 HA -0.01 0.15 0.44 -0.75 4.76 4.59 3kp0A1 ASN 496 HB2 0.01 0.00 0.00 -0.04 2.88 2.86 3kp0A1 ASN 496 HB3 0.00 0.08 0.01 -0.04 2.79 2.85 3kp0A1 ASN 496 HD21 0.04 0.05 -0.02 -0.04 7.03 7.06 3kp0A1 ASN 496 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 3kp0A1 VAL 497 H -0.02 0.15 -0.24 -0.55 8.24 7.59 3kp0A1 VAL 497 HA -0.01 0.14 0.58 -0.75 4.13 4.08 3kp0A1 VAL 497 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 3kp0A1 VAL 497 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 3kp0A1 VAL 497 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 3kp0A1 ARG 498 H -0.05 0.29 -0.07 -0.55 8.46 8.08 3kp0A1 ARG 498 HA -0.08 0.08 0.36 -0.75 4.34 3.95 3kp0A1 ARG 498 HB2 -0.11 0.05 0.13 -0.04 1.90 1.93 3kp0A1 ARG 498 HB3 -0.16 0.01 -0.04 -0.04 1.80 1.56 3kp0A1 ARG 498 HG2 -0.21 0.02 0.02 -0.04 1.67 1.46 3kp0A1 ARG 498 HG3 -0.14 0.02 0.03 -0.04 1.67 1.54 3kp0A1 ARG 498 HD2 -0.29 -0.09 -0.02 -0.04 3.22 2.78 3kp0A1 ARG 498 HD3 -0.36 0.00 -0.02 -0.04 3.22 2.80 3kp0A1 MET 499 H -0.07 0.44 -0.19 -0.55 8.47 8.11 3kp0A1 MET 499 HA -0.07 0.05 0.41 -0.75 4.52 4.16 3kp0A1 MET 499 HB2 -0.04 0.04 0.07 -0.04 2.15 2.18 3kp0A1 MET 499 HB3 -0.04 -0.01 -0.05 -0.04 2.03 1.90 3kp0A1 MET 499 HG2 -0.11 0.04 0.07 -0.04 2.63 2.59 3kp0A1 MET 499 HG3 -0.07 -0.02 -0.04 -0.04 2.56 2.39 3kp0A1 MET 499 HE3 -0.06 0.01 -0.16 -0.04 2.10 1.85 3kp0A1 GLU 500 H -0.03 0.27 -0.38 -0.55 8.60 7.91 3kp0A1 GLU 500 HA -0.01 0.01 0.40 -0.75 4.29 3.95 3kp0A1 GLU 500 HB2 -0.01 0.30 0.27 -0.04 2.09 2.60 3kp0A1 GLU 500 HB3 -0.01 0.03 0.05 -0.04 1.99 2.03 3kp0A1 GLU 500 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 3kp0A1 GLU 500 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 3kp0A1 GLU 501 H -0.02 0.53 -0.20 -0.55 8.60 8.36 3kp0A1 GLU 501 HA 0.00 -0.02 0.33 -0.75 4.29 3.85 3kp0A1 GLU 501 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 3kp0A1 GLU 501 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 3kp0A1 GLU 501 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 3kp0A1 GLU 501 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 3kp0A1 THR 502 H -0.00 0.28 -0.50 -0.55 8.28 7.51 3kp0A1 THR 502 HA 0.10 0.19 0.99 -0.75 4.39 4.91 3kp0A1 THR 502 HB 0.10 -0.10 0.12 -0.04 4.32 4.40 3kp0A1 THR 502 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 3kp0A1 LYS 503 H 0.03 0.42 -0.11 -0.55 8.42 8.21 3kp0A1 LYS 503 HA 0.03 0.06 0.67 -0.75 4.32 4.32 3kp0A1 GLU 504 H 0.03 0.12 -0.01 -0.55 8.60 8.19 3kp0A1 GLU 504 HA -0.04 0.04 0.31 -0.75 4.29 3.84 3kp0A1 PHE 505 H 0.27 0.04 -0.64 -0.55 8.34 7.45 3kp0A1 PHE 505 HA -0.01 0.06 0.40 -0.75 4.62 4.32 3kp0A1 PHE 505 HB2 -0.01 0.03 0.01 -0.04 3.15 3.14 3kp0A1 PHE 505 HB3 -0.01 -0.03 -0.03 -0.04 3.06 2.95 3kp0A1 PHE 505 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.11 3kp0A1 PHE 505 HE2 -0.00 -0.03 -0.14 -0.04 7.38 7.17 3kp0A1 PHE 505 HZ 0.00 0.04 -0.09 -0.04 7.32 7.23 3kp0A1 ARG 506 H 0.09 0.37 -0.01 -0.55 8.46 8.36 3kp0A1 ARG 506 HA 0.05 0.12 0.51 -0.75 4.34 4.27 3kp0A1 ARG 506 HB2 0.02 0.07 0.16 -0.04 1.90 2.11 3kp0A1 ARG 506 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 3kp0A1 ARG 506 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 3kp0A1 ARG 506 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 3kp0A1 ARG 506 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.13 3kp0A1 ARG 506 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 3kp0A1 SER 509 HA -0.03 0.10 0.06 -0.75 4.49 3.87 3kp0A1 SER 509 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.90 3kp0A1 SER 509 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 3kp0A1 MET 510 H -0.19 0.24 0.26 -0.55 8.47 8.24 3kp0A1 MET 510 HA -0.05 0.09 1.04 -0.75 4.52 4.84 3kp0A1 MET 510 HB2 -0.61 -0.02 0.08 -0.04 2.15 1.56 3kp0A1 MET 510 HB3 -0.12 -0.05 0.27 -0.04 2.03 2.09 3kp0A1 MET 510 HG2 -0.23 0.07 -0.03 -0.04 2.63 2.40 3kp0A1 MET 510 HG3 -0.28 -0.05 0.01 -0.04 2.56 2.19 3kp0A1 MET 510 HE3 -0.02 0.01 -0.13 -0.04 2.10 1.92 3kp0A1 ILE 511 H 0.08 0.34 0.31 -0.55 8.25 8.43 3kp0A1 ILE 511 HA 0.23 0.10 0.47 -0.75 4.18 4.22 3kp0A1 ILE 511 HB 0.05 0.08 -0.21 -0.04 1.89 1.77 3kp0A1 ILE 511 HG12 0.04 0.02 -0.00 -0.04 1.49 1.51 3kp0A1 ILE 511 HG13 0.06 0.04 0.15 -0.04 1.21 1.42 3kp0A1 ILE 511 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.66 3kp0A1 ILE 511 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 3kp0A1 LYS 512 H 0.08 0.24 0.21 -0.55 8.42 8.40 3kp0A1 LYS 512 HA 0.03 0.13 0.35 -0.75 4.32 4.06 3kp0A1 LYS 512 HB2 -0.05 0.11 0.27 -0.04 1.87 2.16 3kp0A1 LYS 512 HB3 0.09 0.10 0.24 -0.04 1.79 2.18 3kp0A1 LYS 512 HG2 -0.03 -0.15 -0.05 -0.04 1.46 1.19 3kp0A1 LYS 512 HG3 -0.12 -0.07 -0.05 -0.04 1.46 1.18 3kp0A1 LYS 512 HD2 0.21 -0.07 -0.10 -0.04 1.69 1.69 3kp0A1 LYS 512 HD3 -0.12 0.10 0.01 -0.04 1.68 1.63 3kp0A1 LYS 512 HE2 -0.10 -0.10 0.06 -0.04 2.99 2.81 3kp0A1 LYS 512 HE3 -0.04 0.36 0.07 -0.04 2.99 3.35 3kp0A1 PRO 513 HA -0.07 0.05 0.57 -0.51 4.44 4.48 3kp0A1 PRO 513 HB2 -0.13 0.27 -0.10 -0.04 2.28 2.28 3kp0A1 PRO 513 HB3 -0.07 0.01 0.09 -0.04 2.02 2.00 3kp0A1 PRO 513 HG2 -0.14 -0.06 0.01 -0.04 2.03 1.80 3kp0A1 PRO 513 HG3 -0.11 0.08 0.01 -0.04 2.03 1.96 3kp0A1 PRO 513 HD2 -0.08 0.21 0.30 -0.04 3.68 4.06 3kp0A1 PRO 513 HD3 -0.05 0.14 0.13 -0.04 3.65 3.83 3kp0A1 GLU 514 H -0.10 0.34 0.26 -0.55 8.60 8.55 3kp0A1 GLU 514 HA -0.21 -0.06 0.57 -0.75 4.29 3.84 3kp0A1 GLU 514 HB2 -0.07 0.05 -0.10 -0.04 2.09 1.93 3kp0A1 GLU 514 HB3 -0.09 -0.07 -0.05 -0.04 1.99 1.75 3kp0A1 GLU 514 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 3kp0A1 GLU 514 HG3 0.14 0.02 -0.42 -0.04 2.34 2.04 3kp0A1 VAL 515 H -0.42 0.01 0.13 -0.55 8.24 7.41 3kp0A1 VAL 515 HA -0.55 0.21 1.00 -0.75 4.13 4.03 3kp0A1 VAL 515 HB -1.94 -0.03 0.04 -0.04 2.12 0.15 3kp0A1 VAL 515 HG13 -1.77 0.04 -0.19 -0.04 0.97 -1.00 3kp0A1 VAL 515 HG23 -0.81 0.01 0.04 -0.04 0.95 0.15 3kp0A1 GLU 516 H -0.45 -0.02 0.17 -0.55 8.60 7.75 3kp0A1 GLU 516 HA -0.49 0.24 1.07 -0.75 4.29 4.35 3kp0A1 GLU 516 HB2 -0.17 -0.04 -0.03 -0.04 2.09 1.80 3kp0A1 GLU 516 HB3 -0.18 0.16 0.04 -0.04 1.99 1.97 3kp0A1 GLU 516 HG2 -0.52 -0.12 0.05 -0.04 2.34 1.71 3kp0A1 GLU 516 HG3 -0.97 -0.02 0.10 -0.04 2.34 1.41 3kp0A1 TRP 517 H -0.13 0.05 0.17 -0.55 7.97 7.51 3kp0A1 TRP 517 HA -0.03 0.12 0.75 -0.75 4.62 4.71 3kp0A1 TRP 517 HB2 -0.09 0.05 0.06 -0.04 3.23 3.20 3kp0A1 TRP 517 HB3 -0.07 0.10 -0.00 -0.04 3.23 3.21 3kp0A1 TRP 517 HD1 -0.02 0.05 -0.49 -0.04 7.22 6.72 3kp0A1 TRP 517 HE1 -0.00 -0.11 -0.19 -0.04 10.20 9.86 3kp0A1 TRP 517 HE3 -0.06 0.07 -0.02 -0.04 7.59 7.55 3kp0A1 TRP 517 HZ2 0.00 0.15 0.00 -0.04 7.44 7.55 3kp0A1 TRP 517 HZ3 -0.02 0.05 -0.01 -0.04 7.13 7.11 3kp0A1 TRP 517 HH2 -0.00 0.05 0.01 -0.04 7.19 7.20 3kp0A1 GLN 518 H 0.08 0.09 0.12 -0.55 8.47 8.22 3kp0A1 GLN 518 HA -0.03 -0.00 0.30 -0.75 4.36 3.87 3kp0A1 GLN 518 HB2 -0.05 -0.03 0.14 -0.04 2.15 2.16 3kp0A1 GLN 518 HB3 -0.09 0.02 0.08 -0.04 2.02 2.00 3kp0A1 GLN 518 HG2 -0.19 0.05 -0.11 -0.04 2.40 2.11 3kp0A1 GLN 518 HG3 -0.15 0.00 -0.02 -0.04 2.39 2.17 3kp0A1 GLN 518 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3kp0A1 GLN 518 HE22 -0.02 0.07 0.00 -0.04 7.69 7.70 3kp0A1 ALA 519 H -0.13 0.10 0.10 -0.55 8.40 7.92 3kp0A1 ALA 519 HA -0.21 0.11 0.25 -0.75 4.34 3.73 3kp0A1 ALA 519 HB3 -0.74 0.05 -0.07 -0.04 1.41 0.61 3kp0A1 ASP 520 H -0.11 0.12 0.02 -0.55 8.40 7.89 3kp0A1 ASP 520 HA -0.07 0.19 0.53 -0.75 4.63 4.52 3kp0A1 ASP 520 HB2 -0.15 0.02 0.17 -0.04 2.71 2.70 3kp0A1 ASP 520 HB3 -0.02 0.06 0.10 -0.04 2.70 2.80 3kp0A1 GLY 521 H -0.15 0.40 -0.06 -0.55 8.43 8.07 3kp0A1 GLY 521 HA2 -0.15 0.11 0.32 -0.51 4.01 3.79 3kp0A1 GLY 521 HA3 -0.13 0.17 0.31 -0.51 4.01 3.84 3kp0A1 THR 522 H -0.25 -0.14 -0.39 -0.55 8.28 6.95 3kp0A1 THR 522 HA -0.18 0.42 0.69 -0.75 4.39 4.57 3kp0A1 THR 522 HB -0.60 -0.19 -0.08 -0.04 4.32 3.41 3kp0A1 THR 522 HG23 -0.22 0.03 -0.05 -0.04 1.22 0.95 3kp0A1 VAL 523 H -0.11 0.60 0.43 -0.55 8.24 8.61 3kp0A1 VAL 523 HA -0.12 0.06 0.63 -0.75 4.13 3.96 3kp0A1 VAL 523 HB -0.01 0.01 0.05 -0.04 2.12 2.13 3kp0A1 VAL 523 HG13 -0.09 0.01 -0.23 -0.04 0.97 0.62 3kp0A1 VAL 523 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.78 3kp0A1 LEU 524 H 0.13 0.18 0.17 -0.55 8.37 8.31 3kp0A1 LEU 524 HA 0.20 0.40 1.24 -0.75 4.35 5.43 3kp0A1 LEU 524 HB2 0.54 -0.03 -0.04 -0.04 1.64 2.06 3kp0A1 LEU 524 HB3 0.27 -0.04 0.08 -0.04 1.64 1.91 3kp0A1 LEU 524 HG 0.10 0.05 -0.34 -0.04 1.64 1.42 3kp0A1 LEU 524 HD13 0.05 0.05 -0.12 -0.04 0.93 0.86 3kp0A1 LEU 524 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 3kp0A1 LEU 525 H 0.08 0.68 0.34 -0.55 8.37 8.93 3kp0A1 LEU 525 HA 0.05 0.14 0.85 -0.75 4.35 4.64 3kp0A1 LEU 525 HB2 0.05 0.02 -0.09 -0.04 1.64 1.57 3kp0A1 LEU 525 HB3 0.04 -0.07 0.09 -0.04 1.64 1.66 3kp0A1 LEU 525 HG 0.03 -0.00 -0.18 -0.04 1.64 1.44 3kp0A1 LEU 525 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 3kp0A1 LEU 525 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 3kp0A1 THR 526 H 0.03 0.23 0.18 -0.55 8.28 8.17 3kp0A1 THR 526 HA 0.02 0.26 1.10 -0.75 4.39 5.02 3kp0A1 THR 526 HB 0.03 -0.00 0.12 -0.04 4.32 4.42 3kp0A1 THR 526 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 3kp0A1 MET 527 H 0.01 0.53 0.33 -0.55 8.47 8.80 3kp0A1 MET 527 HA 0.02 0.15 0.73 -0.75 4.52 4.68 3kp0A1 MET 527 HB2 -0.07 0.02 0.09 -0.04 2.15 2.15 3kp0A1 MET 527 HB3 -0.04 0.05 -0.23 -0.04 2.03 1.77 3kp0A1 MET 527 HG2 -0.02 -0.03 -0.08 -0.04 2.63 2.46 3kp0A1 MET 527 HG3 -0.07 -0.02 -0.30 -0.04 2.56 2.13 3kp0A1 MET 527 HE3 0.00 0.01 -0.20 -0.04 2.10 1.87 3kp0A1 PHE 528 H 0.10 0.22 0.18 -0.55 8.34 8.30 3kp0A1 PHE 528 HA -0.03 0.25 1.11 -0.75 4.62 5.20 3kp0A1 PHE 528 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.08 3kp0A1 PHE 528 HB3 -0.03 -0.01 0.12 -0.04 3.06 3.10 3kp0A1 PHE 528 HD2 -0.02 -0.02 -0.18 -0.04 7.28 7.02 3kp0A1 PHE 528 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.13 3kp0A1 PHE 528 HZ -0.00 0.12 -0.16 -0.04 7.32 7.23 3kp0A1 LEU 529 H -0.64 0.65 0.33 -0.55 8.37 8.16 3kp0A1 LEU 529 HA -0.29 0.28 1.06 -0.75 4.35 4.65 3kp0A1 LEU 529 HB2 -0.20 -0.03 0.11 -0.04 1.64 1.48 3kp0A1 LEU 529 HB3 -0.12 0.00 0.02 -0.04 1.64 1.50 3kp0A1 LEU 529 HG -0.14 -0.07 -0.30 -0.04 1.64 1.09 3kp0A1 LEU 529 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 3kp0A1 LEU 529 HD23 -0.19 0.07 -0.12 -0.04 0.89 0.61 3kp0A1 PRO 530 HA -0.11 0.30 0.58 -0.51 4.44 4.70 3kp0A1 PRO 530 HB2 0.02 -0.02 0.24 -0.04 2.28 2.47 3kp0A1 PRO 530 HB3 0.09 0.05 0.21 -0.04 2.02 2.33 3kp0A1 PRO 530 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 3kp0A1 PRO 530 HG3 0.15 0.04 0.08 -0.04 2.03 2.26 3kp0A1 PRO 530 HD2 -0.05 0.08 0.14 -0.04 3.68 3.80 3kp0A1 PRO 530 HD3 -0.10 0.22 0.29 -0.04 3.65 4.02 3kp0A1 THR 531 H -0.19 0.44 -0.33 -0.55 8.28 7.65 3kp0A1 THR 531 HA -0.02 0.24 0.55 -0.75 4.39 4.40 3kp0A1 THR 531 HB -0.01 0.14 -0.12 -0.04 4.32 4.29 3kp0A1 THR 531 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.91 3kp0A1 SER 532 H -0.01 0.05 0.12 -0.55 8.46 8.08 3kp0A1 SER 532 HA -0.01 0.37 0.43 -0.75 4.49 4.52 3kp0A1 SER 532 HB2 0.01 -0.14 0.12 -0.04 3.95 3.89 3kp0A1 SER 532 HB3 0.00 0.11 0.09 -0.04 3.93 4.09 3kp0A1 LYS 533 H 0.00 0.13 0.13 -0.55 8.42 8.14 3kp0A1 LYS 533 HA -0.02 0.17 0.11 -0.75 4.32 3.82 3kp0A1 LYS 533 HB2 -0.00 0.05 -0.05 -0.04 1.87 1.83 3kp0A1 LYS 533 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 3kp0A1 LYS 533 HG2 0.01 0.02 0.13 -0.04 1.46 1.58 3kp0A1 LYS 533 HG3 0.02 -0.21 0.14 -0.04 1.46 1.37 3kp0A1 LYS 533 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3kp0A1 LYS 533 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3kp0A1 LYS 533 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 3kp0A1 LYS 533 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 3kp0A1 ARG 534 H 0.04 0.11 0.02 -0.55 8.46 8.08 3kp0A1 ARG 534 HA 0.10 0.10 0.34 -0.75 4.34 4.13 3kp0A1 ARG 534 HB2 0.07 0.04 0.11 -0.04 1.90 2.09 3kp0A1 ARG 534 HB3 0.07 -0.07 0.09 -0.04 1.80 1.85 3kp0A1 ARG 534 HG2 0.10 0.01 -0.14 -0.04 1.67 1.60 3kp0A1 ARG 534 HG3 0.34 0.01 -0.04 -0.04 1.67 1.93 3kp0A1 ARG 534 HD2 0.11 0.01 0.01 -0.04 3.22 3.32 3kp0A1 ARG 534 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 3kp0A1 VAL 535 H 0.06 0.07 -0.23 -0.55 8.24 7.59 3kp0A1 VAL 535 HA 0.13 0.05 0.42 -0.75 4.13 3.98 3kp0A1 VAL 535 HB 0.03 0.02 -0.00 -0.04 2.12 2.13 3kp0A1 VAL 535 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 3kp0A1 VAL 535 HG23 0.02 0.00 0.00 -0.04 0.95 0.93 3kp0A1 ALA 536 H 0.02 0.65 -0.23 -0.55 8.40 8.30 3kp0A1 ALA 536 HA 0.01 -0.06 0.21 -0.75 4.34 3.75 3kp0A1 ALA 536 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 3kp0A1 GLU 537 H 0.03 0.71 -0.31 -0.55 8.60 8.48 3kp0A1 GLU 537 HA -0.05 -0.01 0.37 -0.75 4.29 3.86 3kp0A1 GLU 537 HB2 -0.06 -0.04 0.02 -0.04 2.09 1.97 3kp0A1 GLU 537 HB3 -0.06 0.19 0.19 -0.04 1.99 2.26 3kp0A1 GLU 537 HG2 -0.39 -0.01 -0.26 -0.04 2.34 1.64 3kp0A1 GLU 537 HG3 -0.15 -0.05 -0.00 -0.04 2.34 2.09 3kp0A1 PHE 538 H 0.21 0.52 0.04 -0.55 8.34 8.55 3kp0A1 PHE 538 HA 0.01 0.02 0.48 -0.75 4.62 4.38 3kp0A1 PHE 538 HB2 0.00 0.07 0.18 -0.04 3.15 3.36 3kp0A1 PHE 538 HB3 -0.00 -0.02 0.00 -0.04 3.06 3.00 3kp0A1 PHE 538 HD2 -0.00 0.12 0.02 -0.04 7.28 7.38 3kp0A1 PHE 538 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.32 3kp0A1 PHE 538 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 3kp0A1 ALA 539 H 0.15 0.74 -0.03 -0.55 8.40 8.72 3kp0A1 ALA 539 HA 0.08 0.01 0.51 -0.75 4.34 4.18 3kp0A1 ALA 539 HB3 0.13 0.01 0.00 -0.04 1.41 1.52 3kp0A1 ALA 540 H 0.08 0.35 -0.54 -0.55 8.40 7.74 3kp0A1 ALA 540 HA 0.20 -0.01 0.35 -0.75 4.34 4.13 3kp0A1 ALA 540 HB3 0.01 0.08 0.06 -0.04 1.41 1.53 3kp0A1 ILE 541 H 0.01 0.47 -0.02 -0.55 8.25 8.16 3kp0A1 ILE 541 HA 0.02 0.00 0.38 -0.75 4.18 3.82 3kp0A1 ILE 541 HB 0.04 0.13 0.12 -0.04 1.89 2.13 3kp0A1 ILE 541 HG12 -0.15 0.17 0.11 -0.04 1.49 1.59 3kp0A1 ILE 541 HG13 -0.13 -0.03 0.01 -0.04 1.21 1.03 3kp0A1 ILE 541 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.73 3kp0A1 ILE 541 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.65 3kp0A1 GLU 542 H 0.05 0.38 -0.27 -0.55 8.60 8.21 3kp0A1 GLU 542 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 3kp0A1 GLU 542 HB2 -0.08 0.21 0.17 -0.04 2.09 2.35 3kp0A1 GLU 542 HB3 -0.20 -0.02 -0.03 -0.04 1.99 1.70 3kp0A1 GLU 542 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 3kp0A1 GLU 542 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.23 3kp0A1 PHE 543 H 0.05 0.46 -0.06 -0.55 8.34 8.23 3kp0A1 PHE 543 HA 0.02 -0.01 0.39 -0.75 4.62 4.26 3kp0A1 PHE 543 HB2 0.01 0.13 0.10 -0.04 3.15 3.35 3kp0A1 PHE 543 HB3 0.02 -0.02 -0.05 -0.04 3.06 2.96 3kp0A1 PHE 543 HD2 0.01 0.09 -0.02 -0.04 7.28 7.32 3kp0A1 PHE 543 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 3kp0A1 PHE 543 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 3kp0A1 ALA 544 H 0.14 0.43 -0.39 -0.55 8.40 8.03 3kp0A1 ALA 544 HA 0.09 0.01 0.36 -0.75 4.34 4.04 3kp0A1 ALA 544 HB3 0.05 0.02 -0.01 -0.04 1.41 1.44 3kp0A1 LYS 545 H 0.04 0.57 0.02 -0.55 8.42 8.50 3kp0A1 LYS 545 HA 0.03 0.15 0.46 -0.75 4.32 4.20 3kp0A1 LYS 545 HB2 0.00 0.07 0.20 -0.04 1.87 2.10 3kp0A1 LYS 545 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 3kp0A1 LYS 545 HG2 0.02 0.19 0.05 -0.04 1.46 1.68 3kp0A1 LYS 545 HG3 0.01 -0.10 -0.05 -0.04 1.46 1.28 3kp0A1 LYS 545 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 3kp0A1 LYS 545 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 3kp0A1 LYS 545 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 3kp0A1 LYS 545 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 3kp0A1 LYS 546 H 0.01 0.59 -0.04 -0.55 8.42 8.43 3kp0A1 LYS 546 HA 0.02 -0.00 0.42 -0.75 4.32 4.01 3kp0A1 LYS 546 HB2 0.05 0.14 0.03 -0.04 1.87 2.05 3kp0A1 LYS 546 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 3kp0A1 LYS 546 HG2 -0.07 0.36 -0.04 -0.04 1.46 1.67 3kp0A1 LYS 546 HG3 -0.12 -0.08 -0.05 -0.04 1.46 1.16 3kp0A1 LYS 546 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.64 3kp0A1 LYS 546 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 3kp0A1 LYS 546 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3kp0A1 LYS 546 HE3 -0.11 -0.03 -0.05 -0.04 2.99 2.75 3kp0A1 MET 547 H 0.07 0.30 -0.58 -0.55 8.47 7.71 3kp0A1 MET 547 HA 0.08 0.05 0.56 -0.75 4.52 4.45 3kp0A1 MET 547 HB2 0.08 0.08 0.17 -0.04 2.15 2.44 3kp0A1 MET 547 HB3 0.08 -0.08 0.15 -0.04 2.03 2.13 3kp0A1 MET 547 HG2 0.09 -0.03 0.01 -0.04 2.63 2.66 3kp0A1 MET 547 HG3 0.13 0.13 -0.00 -0.04 2.56 2.77 3kp0A1 MET 547 HE3 0.10 -0.02 -0.17 -0.04 2.10 1.97 3kp0A1 ASN 548 H 0.06 0.48 -0.65 -0.55 8.53 7.88 3kp0A1 ASN 548 HA 0.08 0.07 0.31 -0.75 4.76 4.46 3kp0A1 ASN 548 HB2 0.20 0.24 -0.12 -0.04 2.88 3.16 3kp0A1 ASN 548 HB3 0.28 -0.09 0.19 -0.04 2.79 3.13 3kp0A1 ASN 548 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 3kp0A1 ASN 548 HD22 0.08 -0.01 -0.06 -0.04 7.74 7.71 3kp0A1 LEU 549 H 0.05 0.29 -0.23 -0.55 8.37 7.93 3kp0A1 LEU 549 HA -0.02 0.28 0.67 -0.75 4.35 4.53 3kp0A1 LEU 549 HB2 0.02 -0.05 -0.12 -0.04 1.64 1.44 3kp0A1 LEU 549 HB3 -0.01 -0.14 -0.10 -0.04 1.64 1.35 3kp0A1 LEU 549 HG 0.03 0.12 -0.19 -0.04 1.64 1.57 3kp0A1 LEU 549 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.73 3kp0A1 LEU 549 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.56 3kp0A1 GLU 550 H -0.03 0.59 0.40 -0.55 8.60 9.02 3kp0A1 GLU 550 HA 0.01 0.16 0.93 -0.75 4.29 4.64 3kp0A1 GLU 550 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 3kp0A1 GLU 550 HB3 0.00 -0.11 0.14 -0.04 1.99 1.98 3kp0A1 GLU 550 HG2 0.02 0.10 -0.28 -0.04 2.34 2.14 3kp0A1 GLU 550 HG3 0.00 0.16 -0.03 -0.04 2.34 2.44 3kp0A1 GLU 551 H -0.00 0.17 0.16 -0.55 8.60 8.38 3kp0A1 GLU 551 HA -0.01 0.03 0.32 -0.75 4.29 3.88 3kp0A1 GLU 551 HB2 -0.03 0.10 -0.13 -0.04 2.09 1.99 3kp0A1 GLU 551 HB3 -0.02 0.00 0.18 -0.04 1.99 2.11 3kp0A1 GLU 551 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 3kp0A1 GLU 551 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.21 3kp0A1 VAL 552 H 0.00 -0.02 -0.42 -0.55 8.24 7.26 3kp0A1 VAL 552 HA 0.00 0.19 0.41 -0.75 4.13 3.98 3kp0A1 VAL 552 HB 0.01 -0.06 0.01 -0.04 2.12 2.04 3kp0A1 VAL 552 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 3kp0A1 VAL 552 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.58 3kp0A1 GLU 553 H 0.01 0.63 0.40 -0.55 8.60 9.09 3kp0A1 GLU 553 HA -0.03 0.03 0.36 -0.75 4.29 3.89 3kp0A1 GLU 553 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 3kp0A1 GLU 553 HB3 -0.02 0.09 0.07 -0.04 1.99 2.09 3kp0A1 GLU 553 HG2 0.00 0.13 0.03 -0.04 2.34 2.46 3kp0A1 GLU 553 HG3 0.00 -0.05 -0.07 -0.04 2.34 2.18 3kp0A1 VAL 554 H -0.06 0.12 0.17 -0.55 8.24 7.92 3kp0A1 VAL 554 HA -0.03 0.19 0.77 -0.75 4.13 4.31 3kp0A1 VAL 554 HB -0.09 -0.01 0.11 -0.04 2.12 2.09 3kp0A1 VAL 554 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 3kp0A1 VAL 554 HG23 -0.10 -0.00 -0.01 -0.04 0.95 0.80 3kp0A1 ILE 555 H -0.03 0.42 0.38 -0.55 8.25 8.47 3kp0A1 ILE 555 HA -0.04 0.24 1.01 -0.75 4.18 4.63 3kp0A1 ILE 555 HB -0.08 0.20 0.20 -0.04 1.89 2.17 3kp0A1 ILE 555 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 3kp0A1 ILE 555 HG13 -0.09 -0.02 -0.17 -0.04 1.21 0.89 3kp0A1 ILE 555 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 3kp0A1 ILE 555 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.64 3kp0A1 ASN 556 H -0.04 0.15 0.21 -0.55 8.53 8.31 3kp0A1 ASN 556 HA -0.05 0.10 0.69 -0.75 4.76 4.75 3kp0A1 ASN 556 HB2 -0.08 0.24 -0.11 -0.04 2.88 2.89 3kp0A1 ASN 556 HB3 -0.05 -0.11 0.04 -0.04 2.79 2.63 3kp0A1 ASN 556 HD21 -0.03 -0.06 -0.25 -0.04 7.03 6.65 3kp0A1 ASN 556 HD22 -0.03 -0.03 -0.19 -0.04 7.74 7.45 3kp0A1 ARG 557 H -0.03 0.23 0.16 -0.55 8.46 8.27 3kp0A1 ARG 557 HA -0.02 0.35 0.98 -0.75 4.34 4.89 3kp0A1 ARG 557 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.86 3kp0A1 ARG 557 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 3kp0A1 ARG 557 HG2 -0.04 0.05 -0.03 -0.04 1.67 1.61 3kp0A1 ARG 557 HG3 -0.04 -0.08 -0.27 -0.04 1.67 1.24 3kp0A1 ARG 557 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 3kp0A1 ARG 557 HD3 -0.02 -0.07 -0.09 -0.04 3.22 3.00 3kp0A1 GLU 558 H -0.01 0.65 0.24 -0.55 8.60 8.94 3kp0A1 GLU 558 HA -0.00 0.12 0.68 -0.75 4.29 4.33 3kp0A1 GLU 558 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 3kp0A1 GLU 558 HB3 0.01 0.10 -0.05 -0.04 1.99 2.00 3kp0A1 GLU 558 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 3kp0A1 GLU 558 HG3 -0.01 -0.05 -0.47 -0.04 2.34 1.76 3kp0A1 VAL 559 H 0.01 0.17 0.08 -0.55 8.24 7.95 3kp0A1 VAL 559 HA 0.01 0.12 0.63 -0.75 4.13 4.14 3kp0A1 VAL 559 HB 0.01 0.03 0.12 -0.04 2.12 2.24 3kp0A1 VAL 559 HG13 0.02 0.03 -0.34 -0.04 0.97 0.63 3kp0A1 VAL 559 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 3kp0A1 MET 560 H 0.06 0.38 0.16 -0.55 8.47 8.52 3kp0A1 MET 560 HA 0.06 0.13 0.70 -0.75 4.52 4.65 3kp0A1 MET 560 HB2 0.20 -0.04 -0.01 -0.04 2.15 2.26 3kp0A1 MET 560 HB3 0.12 0.01 -0.05 -0.04 2.03 2.07 3kp0A1 MET 560 HG2 0.17 -0.03 -0.16 -0.04 2.63 2.57 3kp0A1 MET 560 HG3 0.52 0.01 -0.20 -0.04 2.56 2.85 3kp0A1 MET 560 HE3 0.05 -0.01 -0.32 -0.04 2.10 1.77 3kp0A1 GLN 561 H 0.08 0.35 0.15 -0.55 8.47 8.49 3kp0A1 GLN 561 HA 0.03 0.14 0.18 -0.75 4.36 3.95 3kp0A1 GLN 561 HB2 0.03 0.20 0.02 -0.04 2.15 2.36 3kp0A1 GLN 561 HB3 0.04 -0.11 0.02 -0.04 2.02 1.94 3kp0A1 GLN 561 HG2 0.02 0.01 0.12 -0.04 2.40 2.51 3kp0A1 GLN 561 HG3 0.02 0.08 0.03 -0.04 2.39 2.48 3kp0A1 GLN 561 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 3kp0A1 GLN 561 HE22 0.01 0.10 0.04 -0.04 7.69 7.80 3kp0A1 GLU 562 H 0.02 0.19 0.07 -0.55 8.60 8.33 3kp0A1 GLU 562 HA 0.01 0.02 0.27 -0.75 4.29 3.84 3kp0A1 GLU 562 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 3kp0A1 GLU 562 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 3kp0A1 GLU 562 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 3kp0A1 GLU 562 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 3kp0A1 ALA 563 H 0.02 0.05 -0.06 -0.55 8.40 7.86 3kp0A1 ALA 563 HA 0.01 0.07 0.42 -0.75 4.34 4.09 3kp0A1 ALA 563 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3kp0A1 GLU 564 H 0.04 -0.02 -0.21 -0.55 8.60 7.86 3kp0A1 GLU 564 HA 0.06 0.09 0.20 -0.75 4.29 3.88 3kp0A1 GLU 564 HB2 0.09 -0.05 0.01 -0.04 2.09 2.10 3kp0A1 GLU 564 HB3 0.11 0.03 -0.02 -0.04 1.99 2.07 3kp0A1 GLU 564 HG2 0.04 -0.12 -0.00 -0.04 2.34 2.21 3kp0A1 GLU 564 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 3kp0A1 GLY 565 H 0.05 0.45 -0.14 -0.55 8.43 8.24 3kp0A1 GLY 565 HA2 -0.21 0.23 0.73 -0.51 4.01 4.25 3kp0A1 GLY 565 HA3 0.18 -0.03 0.19 -0.51 4.01 3.84 3kp0A1 THR 566 H -0.59 0.56 0.38 -0.55 8.28 8.08 3kp0A1 THR 566 HA -0.02 0.04 0.89 -0.75 4.39 4.55 3kp0A1 THR 566 HB -0.13 0.04 0.02 -0.04 4.32 4.21 3kp0A1 THR 566 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.92 3kp0A1 ARG 567 H 0.03 0.52 0.31 -0.55 8.46 8.76 3kp0A1 ARG 567 HA 0.06 0.25 0.98 -0.75 4.34 4.87 3kp0A1 ARG 567 HB2 0.11 -0.01 0.08 -0.04 1.90 2.05 3kp0A1 ARG 567 HB3 0.04 -0.07 0.17 -0.04 1.80 1.89 3kp0A1 ARG 567 HG2 0.02 -0.02 -0.37 -0.04 1.67 1.26 3kp0A1 ARG 567 HG3 0.05 0.10 0.02 -0.04 1.67 1.80 3kp0A1 ARG 567 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 3kp0A1 ARG 567 HD3 0.02 -0.06 -0.09 -0.04 3.22 3.05 3kp0A1 ILE 568 H -0.01 0.56 0.36 -0.55 8.25 8.61 3kp0A1 ILE 568 HA -0.02 0.25 1.04 -0.75 4.18 4.69 3kp0A1 ILE 568 HB -0.03 -0.01 0.01 -0.04 1.89 1.82 3kp0A1 ILE 568 HG12 -0.06 -0.09 -0.75 -0.04 1.49 0.55 3kp0A1 ILE 568 HG13 -0.05 0.08 -0.31 -0.04 1.21 0.89 3kp0A1 ILE 568 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 3kp0A1 ILE 568 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 3kp0A1 GLU 569 H -0.02 0.48 0.39 -0.55 8.60 8.90 3kp0A1 GLU 569 HA 0.01 0.35 0.99 -0.75 4.29 4.88 3kp0A1 GLU 569 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.07 3kp0A1 GLU 569 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 3kp0A1 GLU 569 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 3kp0A1 GLU 569 HG3 0.00 0.08 0.03 -0.04 2.34 2.41 3kp0A1 LEU 570 H 0.03 0.57 0.34 -0.55 8.37 8.76 3kp0A1 LEU 570 HA 0.01 0.19 1.02 -0.75 4.35 4.82 3kp0A1 LEU 570 HB2 0.03 0.01 0.04 -0.04 1.64 1.69 3kp0A1 LEU 570 HB3 0.03 0.05 -0.19 -0.04 1.64 1.49 3kp0A1 LEU 570 HG -0.00 0.00 -0.27 -0.04 1.64 1.33 3kp0A1 LEU 570 HD13 -0.00 0.03 -0.45 -0.04 0.93 0.46 3kp0A1 LEU 570 HD23 0.04 0.01 -0.26 -0.04 0.89 0.63 3kp0A1 LYS 571 H 0.06 0.54 0.36 -0.55 8.42 8.82 3kp0A1 LYS 571 HA 0.18 0.33 1.16 -0.75 4.32 5.24 3kp0A1 LYS 571 HB2 0.31 -0.02 0.09 -0.04 1.87 2.21 3kp0A1 LYS 571 HB3 0.28 -0.07 0.07 -0.04 1.79 2.03 3kp0A1 LYS 571 HG2 0.07 0.10 0.17 -0.04 1.46 1.76 3kp0A1 LYS 571 HG3 0.07 0.04 -0.02 -0.04 1.46 1.51 3kp0A1 LYS 571 HD2 0.20 -0.05 -0.03 -0.04 1.69 1.77 3kp0A1 LYS 571 HD3 0.18 0.00 -0.01 -0.04 1.68 1.82 3kp0A1 LYS 571 HE2 0.03 0.04 -0.02 -0.04 2.99 3.01 3kp0A1 LYS 571 HE3 0.03 0.05 -0.00 -0.04 2.99 3.02 3kp0A1 GLY 572 H 0.03 0.51 0.34 -0.55 8.43 8.76 3kp0A1 GLY 572 HA2 -0.01 0.24 0.67 -0.51 4.01 4.40 3kp0A1 GLY 572 HA3 0.00 -0.01 0.14 -0.51 4.01 3.63 3kp0A1 ARG 573 H -0.04 0.65 0.26 -0.55 8.46 8.77 3kp0A1 ARG 573 HA -0.11 0.28 0.71 -0.75 4.34 4.46 3kp0A1 ARG 573 HB2 -0.06 0.02 -0.05 -0.04 1.90 1.77 3kp0A1 ARG 573 HB3 -0.06 -0.07 -0.08 -0.04 1.80 1.55 3kp0A1 ARG 573 HG2 -0.11 0.08 -0.04 -0.04 1.67 1.56 3kp0A1 ARG 573 HG3 -0.11 -0.10 -0.15 -0.04 1.67 1.27 3kp0A1 ARG 573 HD2 -0.07 0.11 0.02 -0.04 3.22 3.24 3kp0A1 ARG 573 HD3 -0.06 -0.10 -0.07 -0.04 3.22 2.95 3kp0A1 VAL 574 H -0.16 0.90 0.36 -0.55 8.24 8.79 3kp0A1 VAL 574 HA -0.27 0.20 0.81 -0.75 4.13 4.12 3kp0A1 VAL 574 HB -0.28 0.00 0.27 -0.04 2.12 2.08 3kp0A1 VAL 574 HG13 -0.95 -0.04 -0.05 -0.04 0.97 -0.11 3kp0A1 VAL 574 HG23 -0.17 0.00 -0.02 -0.04 0.95 0.71 3kp0A1 PRO 575 HA -0.05 0.09 0.35 -0.51 4.44 4.32 3kp0A1 PRO 575 HB2 0.13 -0.02 0.17 -0.04 2.28 2.51 3kp0A1 PRO 575 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 3kp0A1 PRO 575 HG2 0.16 0.02 0.12 -0.04 2.03 2.28 3kp0A1 PRO 575 HG3 0.02 -0.01 0.11 -0.04 2.03 2.12 3kp0A1 PRO 575 HD2 -0.20 0.04 0.15 -0.04 3.68 3.62 3kp0A1 PRO 575 HD3 -0.12 0.25 0.45 -0.04 3.65 4.20 3kp0A1 PHE 576 H -0.59 0.22 -0.50 -0.55 8.34 6.92 3kp0A1 PHE 576 HA 0.04 0.12 0.66 -0.75 4.62 4.68 3kp0A1 PHE 576 HB2 0.02 -0.01 0.18 -0.04 3.15 3.29 3kp0A1 PHE 576 HB3 0.02 0.06 0.00 -0.04 3.06 3.10 3kp0A1 PHE 576 HD2 0.02 0.08 -0.25 -0.04 7.28 7.09 3kp0A1 PHE 576 HE2 0.01 0.03 -0.04 -0.04 7.38 7.35 3kp0A1 PHE 576 HZ 0.01 0.03 -0.03 -0.04 7.32 7.30 3kp0A1 SER 577 H 0.26 0.13 0.20 -0.55 8.46 8.50 3kp0A1 SER 577 HA 0.13 0.25 0.95 -0.75 4.49 5.06 3kp0A1 SER 577 HB2 0.07 -0.01 0.03 -0.04 3.95 4.00 3kp0A1 SER 577 HB3 0.11 -0.01 0.18 -0.04 3.93 4.17 3kp0A1 ILE 578 H 0.10 0.43 0.39 -0.55 8.25 8.62 3kp0A1 ILE 578 HA 0.08 0.17 0.79 -0.75 4.18 4.46 3kp0A1 ILE 578 HB 0.08 0.04 0.02 -0.04 1.89 2.00 3kp0A1 ILE 578 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.49 3kp0A1 ILE 578 HG13 0.06 -0.02 0.10 -0.04 1.21 1.30 3kp0A1 ILE 578 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.64 3kp0A1 ILE 578 HD13 0.17 0.06 -0.07 -0.04 0.88 0.99 3kp0A1 ASP 579 H 0.02 0.24 0.12 -0.55 8.40 8.24 3kp0A1 ASP 579 HA -0.00 0.27 1.06 -0.75 4.63 5.20 3kp0A1 ASP 579 HB2 -0.01 0.05 -0.05 -0.04 2.71 2.66 3kp0A1 ASP 579 HB3 -0.00 -0.10 0.11 -0.04 2.70 2.67 3kp0A1 ILE 580 H -0.00 0.42 0.12 -0.55 8.25 8.23 3kp0A1 ILE 580 HA 0.01 0.07 0.44 -0.75 4.18 3.94 3kp0A1 ILE 580 HB -0.00 0.10 0.05 -0.04 1.89 1.99 3kp0A1 ILE 580 HG12 0.01 0.08 -0.14 -0.04 1.49 1.41 3kp0A1 ILE 580 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 3kp0A1 ILE 580 HG23 -0.00 0.00 0.02 -0.04 0.93 0.91 3kp0A1 ILE 580 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 3kp0A1 ASN 581 H -0.01 0.06 -0.31 -0.55 8.53 7.72 3kp0A1 ASN 581 HA -0.01 0.22 0.66 -0.75 4.76 4.88 3kp0A1 ASN 581 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 3kp0A1 ASN 581 HB3 -0.01 0.00 0.10 -0.04 2.79 2.84 3kp0A1 ASN 581 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 3kp0A1 ASN 581 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 3kp0A1 SER 582 H -0.00 0.21 -0.29 -0.55 8.46 7.83 3kp0A1 SER 582 HA -0.00 0.22 0.79 -0.75 4.49 4.74 3kp0A1 SER 582 HB2 -0.00 -0.01 0.19 -0.04 3.95 4.08 3kp0A1 SER 582 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 3kp0A1 LEU 583 H 0.00 0.26 -0.34 -0.55 8.37 7.74 3kp0A1 LEU 583 HA 0.00 0.10 0.87 -0.75 4.35 4.56 3kp0A1 LEU 583 HB2 0.00 0.14 0.11 -0.04 1.64 1.85 3kp0A1 LEU 583 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 3kp0A1 LEU 583 HG 0.01 0.18 -0.03 -0.04 1.64 1.76 3kp0A1 LEU 583 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3kp0A1 LEU 583 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3kp0A1 VAL 584 H 0.00 0.16 0.06 -0.55 8.24 7.91 3kp0A1 VAL 584 HA 0.00 0.10 0.57 -0.75 4.13 4.04 3kp0A1 VAL 584 HB 0.00 -0.02 0.19 -0.04 2.12 2.25 3kp0A1 VAL 584 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.82 3kp0A1 VAL 584 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 3kp0A1 ILE 585 H 0.00 0.29 0.14 -0.55 8.25 8.14 3kp0A1 ILE 585 HA 0.00 0.18 1.00 -0.75 4.18 4.61 3kp0A1 ILE 585 HB -0.00 0.02 0.13 -0.04 1.89 2.00 3kp0A1 ILE 585 HG12 0.00 0.02 -0.15 -0.04 1.49 1.32 3kp0A1 ILE 585 HG13 0.00 -0.10 -0.61 -0.04 1.21 0.46 3kp0A1 ILE 585 HG23 0.00 0.04 -0.09 -0.04 0.93 0.84 3kp0A1 ILE 585 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 3kp0A1 PRO 586 HA 0.00 0.09 0.42 -0.51 4.44 4.44 3kp0A1 PRO 586 HB2 0.00 0.01 0.16 -0.04 2.28 2.40 3kp0A1 PRO 586 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 3kp0A1 PRO 586 HG2 0.00 0.00 -0.01 -0.04 2.03 1.98 3kp0A1 PRO 586 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 3kp0A1 PRO 586 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 3kp0A1 PRO 586 HD3 0.00 0.18 -0.01 -0.04 3.65 3.77 3kp0A1 PRO 587 HA -0.00 0.28 0.61 -0.51 4.44 4.82 3kp0A1 PRO 587 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 3kp0A1 PRO 587 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 3kp0A1 PRO 587 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 3kp0A1 PRO 587 HG3 -0.00 0.09 -0.10 -0.04 2.03 1.97 3kp0A1 PRO 587 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 3kp0A1 PRO 587 HD3 0.00 0.09 0.12 -0.04 3.65 3.81