============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 9 0.840 8.903 -21.415 4.235 -99.200 -91.000 PHE 12 1.000 3.777 -21.561 8.775 -99.200 -91.000 HIS 17 0.900 11.921 -15.135 7.345 -99.200 -91.000 TRP 19 1.040 13.751 -22.777 11.972 -99.200 -91.000 TRP6 19 1.020 12.119 -23.393 10.362 -99.200 -91.000 TYR 22 0.840 20.586 -27.050 10.165 -99.200 -91.000 PHE 25 1.000 15.931 -16.320 -1.321 -99.200 -91.000 PHE 26 1.000 15.092 -15.069 5.687 -99.200 -91.000 PHE 46 1.000 31.144 -10.360 -14.118 -99.200 -91.000 HIS 53 0.900 23.144 -27.696 -0.036 -99.200 -91.000 TYR 57 0.840 14.663 -35.811 2.338 -99.200 -91.000 TYR 66 0.840 18.386 -34.410 13.670 -99.200 -91.000 PHE 80 1.000 5.384 -39.462 25.129 -99.200 -91.000 TYR 84 0.840 6.318 -31.039 26.050 -99.200 -91.000 PHE 86 1.000 5.357 -32.952 18.587 -99.200 -91.000 TYR 90 0.840 8.064 -37.066 14.029 -99.200 -91.000 TYR 92 0.840 14.040 -39.054 11.459 -99.200 -91.000 PHE 102 1.000 10.909 -25.244 0.593 -99.200 -91.000 PHE 114 1.000 21.888 -15.106 -12.985 -99.200 -91.000 TYR 115 0.840 15.566 -15.694 -19.184 -99.200 -91.000 TYR 118 0.840 21.329 -9.857 -12.916 -99.200 -91.000 PHE 128 1.000 32.799 -22.015 -17.827 -99.200 -91.000 PHE 144 1.000 20.548 -20.494 -11.451 -99.200 -91.000 PHE 148 1.000 19.470 -18.847 -17.785 -99.200 -91.000 PHE 189 1.000 38.990 -23.622 7.765 -99.200 -91.000 PHE 202 1.000 24.781 -17.950 22.403 -99.200 -91.000 PHE 206 1.000 20.723 -21.261 23.376 -99.200 -91.000 TYR 230 0.840 21.703 -34.066 18.153 -99.200 -91.000 PHE 237 1.000 17.261 -30.916 8.903 -99.200 -91.000 PHE 252 1.000 10.015 -32.860 16.415 -99.200 -91.000 PHE 256 1.000 12.680 -26.594 21.255 -99.200 -91.000 HIS 258 0.900 10.448 -14.329 18.323 -99.200 -91.000 TRP 261 1.040 12.020 -21.289 17.756 -99.200 -91.000 TRP6 261 1.020 13.370 -23.048 16.914 -99.200 -91.000 TYR 264 0.840 18.443 -23.631 16.112 -99.200 -91.000 TYR 266 0.840 24.737 -14.072 18.607 -99.200 -91.000 TYR 273 0.840 32.661 -13.323 13.093 -99.200 -91.000 TYR 274 0.840 33.794 -16.226 16.963 -99.200 -91.000 HIS 276 0.900 33.893 -23.161 7.583 -99.200 -91.000 TYR 290 0.840 33.703 -17.690 -6.273 -99.200 -91.000 HIS 300 0.900 36.349 -8.484 -18.831 -99.200 -91.000 HIS 304 0.900 47.493 -12.392 -12.313 -99.200 -91.000 HIS 311 0.900 48.075 -22.348 -10.544 -99.200 -91.000 PHE 320 1.000 38.430 -18.396 -14.285 -99.200 -91.000 TYR 327 0.840 31.959 -15.693 -16.020 -99.200 -91.000 PHE 330 1.000 24.239 -23.374 -9.232 -99.200 -91.000 HIS 332 0.900 28.972 -28.372 0.157 -99.200 -91.000 PHE 341 1.000 32.641 -12.784 7.530 -99.200 -91.000 TYR 346 0.840 28.322 -9.796 5.441 -99.200 -91.000 PHE 366 1.000 27.745 -13.529 9.555 -99.200 -91.000 TRP 370 1.040 18.900 -11.359 7.812 -99.200 -91.000 TRP6 370 1.020 18.732 -9.015 7.640 -99.200 -91.000 PHE 374 1.000 18.458 -26.043 4.166 -99.200 -91.000 TYR 379 0.840 21.194 -12.442 -7.735 -99.200 -91.000 HIS 405 0.900 32.399 -2.623 4.528 -99.200 -91.000 PHE 420 1.000 34.994 -5.487 -5.177 -99.200 -91.000 PHE 426 1.000 42.883 -11.936 3.664 -99.200 -91.000 TRP 433 1.040 47.037 -21.696 0.526 -99.200 -91.000 TRP6 433 1.020 44.818 -22.520 0.743 -99.200 -91.000 PHE 437 1.000 49.977 -25.869 3.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4pB1 SER 7 HA -0.02 0.01 0.10 -0.75 4.49 3.83 3k4pB1 SER 7 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.82 3k4pB1 SER 7 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 3k4pB1 CYS 8 H -0.11 0.22 0.10 -0.55 8.50 8.17 3k4pB1 CYS 8 HA -0.11 0.16 0.48 -0.75 4.58 4.36 3k4pB1 CYS 8 HB2 -0.28 -0.04 -0.23 -0.04 2.97 2.37 3k4pB1 CYS 8 HB3 -0.20 0.05 0.05 -0.04 2.97 2.83 3k4pB1 ASP 9 H -0.05 0.26 0.04 -0.55 8.40 8.09 3k4pB1 ASP 9 HA 0.02 0.38 0.98 -0.75 4.63 5.26 3k4pB1 ASP 9 HB2 -0.01 -0.06 -0.02 -0.04 2.71 2.58 3k4pB1 ASP 9 HB3 0.10 0.03 0.17 -0.04 2.70 2.96 3k4pB1 THR 10 H 0.06 0.44 0.04 -0.55 8.28 8.27 3k4pB1 THR 10 HA 0.04 0.27 0.83 -0.75 4.39 4.78 3k4pB1 THR 10 HB 0.03 -0.11 0.10 -0.04 4.32 4.30 3k4pB1 THR 10 HG23 0.00 0.04 -0.24 -0.04 1.22 0.97 3k4pB1 VAL 11 H 0.04 0.19 0.14 -0.55 8.24 8.06 3k4pB1 VAL 11 HA 0.06 0.12 0.44 -0.75 4.13 4.00 3k4pB1 VAL 11 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 3k4pB1 VAL 11 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 3k4pB1 VAL 11 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 3k4pB1 ASP 12 H 0.05 -0.03 -0.15 -0.55 8.40 7.72 3k4pB1 ASP 12 HA 0.08 0.24 0.36 -0.75 4.63 4.56 3k4pB1 ASP 12 HB2 0.03 -0.05 0.05 -0.04 2.71 2.69 3k4pB1 ASP 12 HB3 0.04 0.02 -0.06 -0.04 2.70 2.65 3k4pB1 GLN 13 H 0.07 -0.05 -0.13 -0.55 8.47 7.82 3k4pB1 GLN 13 HA 0.06 0.20 0.72 -0.75 4.36 4.58 3k4pB1 GLN 13 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.10 3k4pB1 GLN 13 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 3k4pB1 GLN 13 HG2 0.02 -0.07 -0.19 -0.04 2.40 2.12 3k4pB1 GLN 13 HG3 0.00 0.02 -0.05 -0.04 2.39 2.32 3k4pB1 GLN 13 HE21 0.00 -0.09 -0.05 -0.04 6.97 6.79 3k4pB1 GLN 13 HE22 0.03 0.04 -0.20 -0.04 7.69 7.51 3k4pB1 GLY 14 H 0.16 0.15 -0.32 -0.55 8.43 7.89 3k4pB1 GLY 14 HA2 0.32 0.13 0.20 -0.51 4.01 4.15 3k4pB1 GLY 14 HA3 0.11 0.07 0.36 -0.51 4.01 4.05 3k4pB1 TYR 15 H 0.26 0.78 0.33 -0.55 8.29 9.11 3k4pB1 TYR 15 HA 0.15 -0.00 0.67 -0.75 4.56 4.63 3k4pB1 TYR 15 HB2 0.39 -0.07 0.01 -0.04 3.06 3.35 3k4pB1 TYR 15 HB3 0.26 0.18 0.10 -0.04 2.98 3.48 3k4pB1 TYR 15 HD2 0.25 0.00 -0.09 -0.04 7.15 7.27 3k4pB1 TYR 15 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.68 3k4pB1 GLN 16 H -0.17 0.74 0.38 -0.55 8.47 8.88 3k4pB1 GLN 16 HA 0.00 0.17 0.78 -0.75 4.36 4.56 3k4pB1 GLN 16 HB2 -0.11 0.06 0.08 -0.04 2.15 2.14 3k4pB1 GLN 16 HB3 -0.10 -0.11 0.14 -0.04 2.02 1.91 3k4pB1 GLN 16 HG2 0.02 0.05 -0.46 -0.04 2.40 1.97 3k4pB1 GLN 16 HG3 -0.02 -0.09 -0.10 -0.04 2.39 2.14 3k4pB1 GLN 16 HE21 0.07 0.10 -0.04 -0.04 6.97 7.05 3k4pB1 GLN 16 HE22 0.00 0.36 0.03 -0.04 7.69 8.05 3k4pB1 CYS 17 H -0.78 0.08 -0.13 -0.55 8.50 7.13 3k4pB1 CYS 17 HA -0.61 0.03 0.68 -0.75 4.58 3.93 3k4pB1 CYS 17 HB2 -0.93 0.05 -0.03 -0.04 2.97 2.02 3k4pB1 CYS 17 HB3 -1.17 0.07 0.00 -0.04 2.97 1.83 3k4pB1 PHE 18 H -0.56 0.16 0.14 -0.55 8.34 7.53 3k4pB1 PHE 18 HA -0.15 0.01 0.31 -0.75 4.62 4.04 3k4pB1 PHE 18 HB2 -0.07 0.20 -0.18 -0.04 3.15 3.05 3k4pB1 PHE 18 HB3 -0.10 -0.07 0.13 -0.04 3.06 2.98 3k4pB1 PHE 18 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 3k4pB1 PHE 18 HE2 0.02 0.14 -0.27 -0.04 7.38 7.23 3k4pB1 PHE 18 HZ -0.00 0.27 -0.59 -0.04 7.32 6.95 3k4pB1 SER 19 H -0.28 0.20 -0.16 -0.55 8.46 7.67 3k4pB1 SER 19 HA -0.82 0.15 -0.04 -0.75 4.49 3.02 3k4pB1 SER 19 HB2 -1.17 0.06 -0.01 -0.04 3.95 2.78 3k4pB1 SER 19 HB3 -0.53 0.20 -0.05 -0.04 3.93 3.51 3k4pB1 GLU 20 H -0.19 0.04 -0.29 -0.55 8.60 7.61 3k4pB1 GLU 20 HA -0.09 0.12 0.42 -0.75 4.29 3.99 3k4pB1 GLU 20 HB2 -0.13 0.01 0.08 -0.04 2.09 2.00 3k4pB1 GLU 20 HB3 -0.12 0.01 0.05 -0.04 1.99 1.88 3k4pB1 GLU 20 HG2 -0.04 0.04 -0.21 -0.04 2.34 2.09 3k4pB1 GLU 20 HG3 -0.09 0.01 -0.04 -0.04 2.34 2.19 3k4pB1 THR 21 H -0.24 0.40 -0.15 -0.55 8.28 7.75 3k4pB1 THR 21 HA -0.37 0.14 0.81 -0.75 4.39 4.22 3k4pB1 THR 21 HB -0.25 0.08 0.13 -0.04 4.32 4.24 3k4pB1 THR 21 HG23 -0.56 -0.00 -0.15 -0.04 1.22 0.47 3k4pB1 SER 22 H -0.52 0.64 0.12 -0.55 8.46 8.16 3k4pB1 SER 22 HA -3.25 0.01 0.09 -0.75 4.49 0.59 3k4pB1 SER 22 HB2 -0.50 -0.00 0.06 -0.04 3.95 3.47 3k4pB1 SER 22 HB3 -0.32 -0.04 0.04 -0.04 3.93 3.58 3k4pB1 HIS 23 H -0.45 0.24 -0.53 -0.55 8.41 7.13 3k4pB1 HIS 23 HA -0.48 0.19 0.55 -0.75 4.63 4.13 3k4pB1 HIS 23 HB2 -0.38 0.23 0.04 -0.04 3.26 3.11 3k4pB1 HIS 23 HB3 -0.55 -0.07 0.04 -0.04 3.20 2.58 3k4pB1 HIS 23 HD2 -0.47 -0.07 -0.34 -0.04 6.97 6.04 3k4pB1 HIS 23 HE1 -0.31 -0.02 -0.04 -0.04 7.75 7.33 3k4pB1 LEU 24 H -0.44 0.56 -0.33 -0.55 8.37 7.62 3k4pB1 LEU 24 HA 0.10 0.10 0.83 -0.75 4.35 4.63 3k4pB1 LEU 24 HB2 0.06 0.10 0.03 -0.04 1.64 1.78 3k4pB1 LEU 24 HB3 0.22 -0.03 0.10 -0.04 1.64 1.88 3k4pB1 LEU 24 HG -0.01 -0.03 -0.29 -0.04 1.64 1.27 3k4pB1 LEU 24 HD13 0.04 0.02 -0.05 -0.04 0.93 0.90 3k4pB1 LEU 24 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.84 3k4pB1 TRP 25 H 0.02 0.33 -0.44 -0.55 7.97 7.33 3k4pB1 TRP 25 HA 0.44 0.17 0.63 -0.75 4.62 5.10 3k4pB1 TRP 25 HB2 0.07 0.15 -0.28 -0.04 3.23 3.12 3k4pB1 TRP 25 HB3 0.19 -0.11 -0.09 -0.04 3.23 3.18 3k4pB1 TRP 25 HD1 -0.34 0.04 -0.29 -0.04 7.22 6.58 3k4pB1 TRP 25 HE1 -1.47 -0.04 -0.22 -0.04 10.20 8.43 3k4pB1 TRP 25 HE3 -0.02 0.12 0.05 -0.04 7.59 7.70 3k4pB1 TRP 25 HZ2 -0.31 -0.07 -0.15 -0.04 7.44 6.87 3k4pB1 TRP 25 HZ3 -0.15 0.01 0.09 -0.04 7.13 7.04 3k4pB1 TRP 25 HH2 -0.09 -0.04 0.05 -0.04 7.19 7.07 3k4pB1 GLY 26 H 0.22 0.13 -0.52 -0.55 8.43 7.73 3k4pB1 GLY 26 HA2 0.05 -0.10 0.27 -0.51 4.01 3.72 3k4pB1 GLY 26 HA3 -0.01 0.00 0.49 -0.51 4.01 3.98 3k4pB1 GLN 27 H -0.21 0.14 0.18 -0.55 8.47 8.04 3k4pB1 GLN 27 HA -0.16 0.31 0.34 -0.75 4.36 4.11 3k4pB1 GLN 27 HB2 -0.18 0.14 0.16 -0.04 2.15 2.22 3k4pB1 GLN 27 HB3 -0.15 -0.09 0.05 -0.04 2.02 1.78 3k4pB1 GLN 27 HG2 -0.58 0.05 -0.29 -0.04 2.40 1.55 3k4pB1 GLN 27 HG3 -0.20 -0.06 -0.02 -0.04 2.39 2.07 3k4pB1 GLN 27 HE21 -0.47 0.00 0.01 -0.04 6.97 6.47 3k4pB1 GLN 27 HE22 -1.54 0.02 -0.05 -0.04 7.69 6.07 3k4pB1 TYR 28 H -0.13 0.40 -0.23 -0.55 8.29 7.78 3k4pB1 TYR 28 HA -0.76 0.14 0.79 -0.75 4.56 3.97 3k4pB1 TYR 28 HB2 0.09 0.15 0.09 -0.04 3.06 3.34 3k4pB1 TYR 28 HB3 -0.23 -0.06 0.14 -0.04 2.98 2.79 3k4pB1 TYR 28 HD2 0.05 0.08 0.01 -0.04 7.15 7.25 3k4pB1 TYR 28 HE2 0.28 -0.02 -0.03 -0.04 6.85 7.05 3k4pB1 ALA 29 H 0.07 0.33 -0.57 -0.55 8.40 7.68 3k4pB1 ALA 29 HA 0.50 0.15 0.56 -0.75 4.34 4.80 3k4pB1 ALA 29 HB3 0.24 -0.02 0.00 -0.04 1.41 1.60 3k4pB1 PRO 30 HA 0.51 -0.06 0.50 -0.51 4.44 4.88 3k4pB1 PRO 30 HB2 0.33 0.11 -0.01 -0.04 2.28 2.66 3k4pB1 PRO 30 HB3 0.39 -0.07 0.09 -0.04 2.02 2.38 3k4pB1 PRO 30 HG2 -0.34 0.08 0.05 -0.04 2.03 1.78 3k4pB1 PRO 30 HG3 -0.32 -0.02 0.09 -0.04 2.03 1.74 3k4pB1 PRO 30 HD2 0.16 0.22 0.18 -0.04 3.68 4.20 3k4pB1 PRO 30 HD3 0.49 0.11 0.28 -0.04 3.65 4.48 3k4pB1 PHE 31 H 0.39 0.19 0.10 -0.55 8.34 8.47 3k4pB1 PHE 31 HA -0.04 0.05 0.35 -0.75 4.62 4.23 3k4pB1 PHE 31 HB2 0.03 0.21 -0.02 -0.04 3.15 3.34 3k4pB1 PHE 31 HB3 0.08 -0.17 0.02 -0.04 3.06 2.95 3k4pB1 PHE 31 HD2 -0.05 -0.05 -0.17 -0.04 7.28 6.97 3k4pB1 PHE 31 HE2 -0.09 -0.02 -0.22 -0.04 7.38 7.01 3k4pB1 PHE 31 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.98 3k4pB1 PHE 32 H -1.11 0.29 0.14 -0.55 8.34 7.12 3k4pB1 PHE 32 HA -0.59 -0.04 0.67 -0.75 4.62 3.91 3k4pB1 PHE 32 HB2 -0.36 -0.01 -0.02 -0.04 3.15 2.72 3k4pB1 PHE 32 HB3 -0.26 0.20 0.00 -0.04 3.06 2.96 3k4pB1 PHE 32 HD2 -0.43 0.19 -0.15 -0.04 7.28 6.85 3k4pB1 PHE 32 HE2 -0.31 -0.06 -0.05 -0.04 7.38 6.91 3k4pB1 PHE 32 HZ 0.05 -0.12 -0.14 -0.04 7.32 7.07 3k4pB1 SER 33 H -0.50 0.50 0.03 -0.55 8.46 7.94 3k4pB1 SER 33 HA -0.37 0.15 0.49 -0.75 4.49 4.00 3k4pB1 SER 33 HB2 0.11 0.14 0.06 -0.04 3.95 4.22 3k4pB1 SER 33 HB3 -0.05 -0.01 0.20 -0.04 3.93 4.03 3k4pB1 LEU 34 H -0.25 0.83 0.37 -0.55 8.37 8.77 3k4pB1 LEU 34 HA -0.32 0.11 0.69 -0.75 4.35 4.08 3k4pB1 LEU 34 HB2 -0.36 0.13 0.04 -0.04 1.64 1.41 3k4pB1 LEU 34 HB3 -0.59 -0.10 0.13 -0.04 1.64 1.04 3k4pB1 LEU 34 HG -0.80 0.16 0.05 -0.04 1.64 1.02 3k4pB1 LEU 34 HD13 -0.79 0.00 0.10 -0.04 0.93 0.20 3k4pB1 LEU 34 HD23 -1.26 -0.02 -0.06 -0.04 0.89 -0.50 3k4pB1 ALA 35 H -0.08 0.13 -0.40 -0.55 8.40 7.50 3k4pB1 ALA 35 HA -0.04 0.43 0.30 -0.75 4.34 4.28 3k4pB1 ALA 35 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3k4pB1 ASN 36 H -0.04 0.11 -0.17 -0.55 8.53 7.88 3k4pB1 ASN 36 HA -0.01 0.00 0.47 -0.75 4.76 4.47 3k4pB1 ASN 36 HB2 -0.02 0.00 0.02 -0.04 2.88 2.84 3k4pB1 ASN 36 HB3 -0.00 0.00 0.08 -0.04 2.79 2.83 3k4pB1 ASN 36 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 3k4pB1 ASN 36 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.72 3k4pB1 GLU 37 H -0.08 0.33 -0.62 -0.55 8.60 7.69 3k4pB1 GLU 37 HA 0.04 0.11 0.72 -0.75 4.29 4.40 3k4pB1 GLU 37 HB2 -0.28 0.20 0.07 -0.04 2.09 2.03 3k4pB1 GLU 37 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 3k4pB1 GLU 37 HG2 -0.05 -0.11 -0.17 -0.04 2.34 1.97 3k4pB1 GLU 37 HG3 -0.19 0.01 -0.03 -0.04 2.34 2.09 3k4pB1 SER 38 H -0.02 0.35 -0.19 -0.55 8.46 8.05 3k4pB1 SER 38 HA 0.03 -0.00 0.61 -0.75 4.49 4.37 3k4pB1 SER 38 HB2 -0.02 0.03 0.31 -0.04 3.95 4.23 3k4pB1 SER 38 HB3 0.00 0.09 0.25 -0.04 3.93 4.23 3k4pB1 VAL 39 H 0.05 0.15 0.23 -0.55 8.24 8.12 3k4pB1 VAL 39 HA 0.03 0.10 0.60 -0.75 4.13 4.10 3k4pB1 VAL 39 HB 0.04 0.00 0.11 -0.04 2.12 2.23 3k4pB1 VAL 39 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 3k4pB1 VAL 39 HG23 0.06 0.02 0.02 -0.04 0.95 1.01 3k4pB1 ILE 40 H 0.02 0.06 -0.02 -0.55 8.25 7.76 3k4pB1 ILE 40 HA 0.01 0.12 0.86 -0.75 4.18 4.42 3k4pB1 ILE 40 HB 0.01 -0.02 -0.01 -0.04 1.89 1.82 3k4pB1 ILE 40 HG12 0.00 0.16 0.02 -0.04 1.49 1.63 3k4pB1 ILE 40 HG13 0.01 -0.14 -0.19 -0.04 1.21 0.85 3k4pB1 ILE 40 HG23 0.00 0.05 -0.13 -0.04 0.93 0.81 3k4pB1 ILE 40 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.61 3k4pB1 SER 41 H 0.01 0.08 0.09 -0.55 8.46 8.09 3k4pB1 SER 41 HA 0.00 0.16 0.49 -0.75 4.49 4.39 3k4pB1 SER 41 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 3k4pB1 SER 41 HB3 0.00 0.02 0.09 -0.04 3.93 3.99 3k4pB1 PRO 42 HA 0.02 0.10 0.47 -0.51 4.44 4.53 3k4pB1 PRO 42 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.17 3k4pB1 PRO 42 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 3k4pB1 PRO 42 HG2 0.00 -0.07 0.07 -0.04 2.03 1.99 3k4pB1 PRO 42 HG3 0.01 0.07 0.13 -0.04 2.03 2.19 3k4pB1 PRO 42 HD2 0.00 0.01 0.27 -0.04 3.68 3.91 3k4pB1 PRO 42 HD3 0.01 0.31 0.28 -0.04 3.65 4.21 3k4pB1 GLU 43 H -0.00 -0.00 -0.21 -0.55 8.60 7.84 3k4pB1 GLU 43 HA -0.03 0.01 0.38 -0.75 4.29 3.90 3k4pB1 GLU 43 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.95 3k4pB1 GLU 43 HB3 -0.02 0.13 -0.12 -0.04 1.99 1.94 3k4pB1 GLU 43 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 3k4pB1 GLU 43 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3k4pB1 VAL 44 H -0.03 0.06 0.13 -0.55 8.24 7.85 3k4pB1 VAL 44 HA 0.00 0.13 0.53 -0.75 4.13 4.04 3k4pB1 VAL 44 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 3k4pB1 VAL 44 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 3k4pB1 VAL 44 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 3k4pB1 PRO 45 HA -0.01 0.03 0.43 -0.51 4.44 4.39 3k4pB1 PRO 45 HB2 -0.00 0.00 -0.05 -0.04 2.28 2.19 3k4pB1 PRO 45 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 3k4pB1 PRO 45 HG2 -0.00 -0.03 0.01 -0.04 2.03 1.97 3k4pB1 PRO 45 HG3 -0.00 0.09 0.02 -0.04 2.03 2.11 3k4pB1 PRO 45 HD2 0.00 0.01 0.10 -0.04 3.68 3.75 3k4pB1 PRO 45 HD3 0.00 0.37 0.23 -0.04 3.65 4.22 3k4pB1 ALA 46 H -0.01 0.07 0.17 -0.55 8.40 8.08 3k4pB1 ALA 46 HA -0.01 0.13 0.55 -0.75 4.34 4.27 3k4pB1 ALA 46 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 3k4pB1 GLY 47 H -0.01 0.20 0.16 -0.55 8.43 8.24 3k4pB1 GLY 47 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 3k4pB1 GLY 47 HA3 -0.00 0.02 0.64 -0.51 4.01 4.15 3k4pB1 CYS 48 H -0.00 0.31 -0.49 -0.55 8.50 7.76 3k4pB1 CYS 48 HA 0.00 0.23 0.82 -0.75 4.58 4.88 3k4pB1 CYS 48 HB2 0.00 0.36 -0.09 -0.04 2.97 3.20 3k4pB1 CYS 48 HB3 0.01 -0.03 -0.21 -0.04 2.97 2.69 3k4pB1 ARG 49 H 0.01 0.73 0.32 -0.55 8.46 8.97 3k4pB1 ARG 49 HA 0.01 0.11 0.94 -0.75 4.34 4.65 3k4pB1 ARG 49 HB2 0.00 -0.02 -0.23 -0.04 1.90 1.61 3k4pB1 ARG 49 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 3k4pB1 ARG 49 HG2 0.01 0.14 -0.09 -0.04 1.67 1.69 3k4pB1 ARG 49 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.62 3k4pB1 ARG 49 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 3k4pB1 ARG 49 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 3k4pB1 VAL 50 H 0.03 0.15 0.16 -0.55 8.24 8.03 3k4pB1 VAL 50 HA 0.05 0.10 0.77 -0.75 4.13 4.30 3k4pB1 VAL 50 HB 0.08 -0.01 0.16 -0.04 2.12 2.31 3k4pB1 VAL 50 HG13 0.08 -0.01 0.02 -0.04 0.97 1.02 3k4pB1 VAL 50 HG23 0.10 0.00 0.05 -0.04 0.95 1.05 3k4pB1 THR 51 H 0.07 0.57 0.44 -0.55 8.28 8.82 3k4pB1 THR 51 HA 0.04 0.21 0.97 -0.75 4.39 4.86 3k4pB1 THR 51 HB 0.07 0.01 0.15 -0.04 4.32 4.50 3k4pB1 THR 51 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 3k4pB1 PHE 52 H 0.12 0.24 0.22 -0.55 8.34 8.36 3k4pB1 PHE 52 HA 0.02 0.34 0.67 -0.75 4.62 4.89 3k4pB1 PHE 52 HB2 0.06 0.13 -0.08 -0.04 3.15 3.22 3k4pB1 PHE 52 HB3 0.01 -0.23 0.08 -0.04 3.06 2.88 3k4pB1 PHE 52 HD2 0.08 0.01 -0.21 -0.04 7.28 7.12 3k4pB1 PHE 52 HE2 0.04 -0.00 -0.19 -0.04 7.38 7.19 3k4pB1 PHE 52 HZ -0.18 -0.08 -0.18 -0.04 7.32 6.84 3k4pB1 ALA 53 H -0.49 0.69 0.30 -0.55 8.40 8.35 3k4pB1 ALA 53 HA -0.17 0.29 0.62 -0.75 4.34 4.33 3k4pB1 ALA 53 HB3 -0.80 -0.01 0.06 -0.04 1.41 0.62 3k4pB1 GLN 54 H -0.00 0.56 0.29 -0.55 8.47 8.77 3k4pB1 GLN 54 HA -0.03 0.20 0.96 -0.75 4.36 4.74 3k4pB1 GLN 54 HB2 -0.02 0.04 0.00 -0.04 2.15 2.12 3k4pB1 GLN 54 HB3 0.19 -0.05 0.12 -0.04 2.02 2.25 3k4pB1 GLN 54 HG2 0.12 -0.07 -0.32 -0.04 2.40 2.08 3k4pB1 GLN 54 HG3 0.05 0.03 -0.17 -0.04 2.39 2.26 3k4pB1 GLN 54 HE21 -0.28 -0.02 -0.14 -0.04 6.97 6.49 3k4pB1 GLN 54 HE22 0.17 -0.03 -0.16 -0.04 7.69 7.62 3k4pB1 VAL 55 H -0.14 0.65 0.36 -0.55 8.24 8.55 3k4pB1 VAL 55 HA 0.14 0.42 1.20 -0.75 4.13 5.13 3k4pB1 VAL 55 HB 0.02 0.00 0.04 -0.04 2.12 2.15 3k4pB1 VAL 55 HG13 -0.84 -0.00 0.16 -0.04 0.97 0.25 3k4pB1 VAL 55 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.63 3k4pB1 LEU 56 H -0.04 0.58 0.30 -0.55 8.37 8.66 3k4pB1 LEU 56 HA -0.26 0.17 0.97 -0.75 4.35 4.47 3k4pB1 LEU 56 HB2 -0.01 -0.00 -0.03 -0.04 1.64 1.55 3k4pB1 LEU 56 HB3 -0.06 -0.01 0.13 -0.04 1.64 1.66 3k4pB1 LEU 56 HG -0.20 0.03 -0.36 -0.04 1.64 1.07 3k4pB1 LEU 56 HD13 -0.36 -0.01 -0.19 -0.04 0.93 0.34 3k4pB1 LEU 56 HD23 -0.29 -0.00 -0.12 -0.04 0.89 0.44 3k4pB1 SER 57 H -0.52 0.79 0.38 -0.55 8.46 8.56 3k4pB1 SER 57 HA -0.21 0.29 1.11 -0.75 4.49 4.91 3k4pB1 SER 57 HB2 -0.48 -0.07 -0.10 -0.04 3.95 3.26 3k4pB1 SER 57 HB3 -1.01 -0.07 0.08 -0.04 3.93 2.89 3k4pB1 ARG 58 H -0.10 0.60 0.13 -0.55 8.46 8.54 3k4pB1 ARG 58 HA -0.09 0.11 0.68 -0.75 4.34 4.28 3k4pB1 ARG 58 HB2 -0.08 0.01 0.04 -0.04 1.90 1.83 3k4pB1 ARG 58 HB3 -0.06 -0.07 0.13 -0.04 1.80 1.75 3k4pB1 ARG 58 HG2 -0.46 0.16 0.15 -0.04 1.67 1.47 3k4pB1 ARG 58 HG3 -0.24 -0.18 0.16 -0.04 1.67 1.37 3k4pB1 ARG 58 HD2 -0.08 -0.11 0.00 -0.04 3.22 2.99 3k4pB1 ARG 58 HD3 -0.07 0.41 -0.07 -0.04 3.22 3.45 3k4pB1 HIS 59 H -0.14 0.14 0.23 -0.55 8.41 8.10 3k4pB1 HIS 59 HA 0.09 0.14 0.74 -0.75 4.63 4.85 3k4pB1 HIS 59 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 3k4pB1 HIS 59 HB3 -0.00 -0.08 -0.02 -0.04 3.20 3.05 3k4pB1 HIS 59 HD2 -0.11 -0.03 -0.02 -0.04 6.97 6.76 3k4pB1 HIS 59 HE1 0.40 -0.00 -0.05 -0.04 7.75 8.05 3k4pB1 GLY 60 H 0.19 0.09 0.13 -0.55 8.43 8.29 3k4pB1 GLY 60 HA2 0.11 0.08 0.42 -0.51 4.01 4.11 3k4pB1 GLY 60 HA3 0.04 0.19 0.38 -0.51 4.01 4.11 3k4pB1 ALA 61 H -0.10 0.12 0.14 -0.55 8.40 8.02 3k4pB1 ALA 61 HA -2.11 0.10 0.49 -0.75 4.34 2.06 3k4pB1 ALA 61 HB3 -0.19 0.01 0.06 -0.04 1.41 1.25 3k4pB1 ARG 62 H -0.64 0.23 0.19 -0.55 8.46 7.68 3k4pB1 ARG 62 HA -0.18 0.04 1.00 -0.75 4.34 4.45 3k4pB1 ARG 62 HB2 0.04 0.19 -0.14 -0.04 1.90 1.95 3k4pB1 ARG 62 HB3 -0.02 -0.02 -0.16 -0.04 1.80 1.56 3k4pB1 ARG 62 HG2 0.44 -0.05 0.00 -0.04 1.67 2.03 3k4pB1 ARG 62 HG3 0.36 0.04 -0.23 -0.04 1.67 1.80 3k4pB1 ARG 62 HD2 0.17 0.07 -0.06 -0.04 3.22 3.36 3k4pB1 ARG 62 HD3 0.09 -0.06 -0.04 -0.04 3.22 3.17 3k4pB1 TYR 63 H -0.08 0.55 -0.03 -0.55 8.29 8.17 3k4pB1 TYR 63 HA 0.11 0.10 0.51 -0.75 4.56 4.53 3k4pB1 TYR 63 HB2 0.02 -0.17 -0.27 -0.04 3.06 2.59 3k4pB1 TYR 63 HB3 -0.01 0.34 -0.50 -0.04 2.98 2.78 3k4pB1 TYR 63 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 3k4pB1 TYR 63 HE2 0.00 0.09 0.03 -0.04 6.85 6.93 3k4pB1 PRO 64 HA -0.16 0.06 0.47 -0.51 4.44 4.30 3k4pB1 PRO 64 HB2 -0.17 0.05 -0.04 -0.04 2.28 2.08 3k4pB1 PRO 64 HB3 -0.43 -0.02 0.03 -0.04 2.02 1.56 3k4pB1 PRO 64 HG2 -0.13 0.05 0.02 -0.04 2.03 1.92 3k4pB1 PRO 64 HG3 -1.62 0.04 0.03 -0.04 2.03 0.44 3k4pB1 PRO 64 HD2 0.01 0.32 0.13 -0.04 3.68 4.10 3k4pB1 PRO 64 HD3 0.07 0.11 0.17 -0.04 3.65 3.95 3k4pB1 THR 65 H 0.01 0.09 0.14 -0.55 8.28 7.97 3k4pB1 THR 65 HA 0.03 0.10 0.42 -0.75 4.39 4.18 3k4pB1 THR 65 HB 0.03 0.02 0.17 -0.04 4.32 4.50 3k4pB1 THR 65 HG23 0.10 0.04 0.10 -0.04 1.22 1.42 3k4pB1 ASP 66 H -0.01 0.15 0.12 -0.55 8.40 8.11 3k4pB1 ASP 66 HA -0.04 0.16 0.28 -0.75 4.63 4.28 3k4pB1 ASP 66 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 3k4pB1 ASP 66 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.68 3k4pB1 SER 67 H -0.05 0.09 -0.05 -0.55 8.46 7.90 3k4pB1 SER 67 HA -0.08 0.11 0.45 -0.75 4.49 4.21 3k4pB1 SER 67 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 3k4pB1 SER 67 HB3 -0.08 -0.07 0.05 -0.04 3.93 3.79 3k4pB1 LYS 68 H -0.18 0.06 -0.28 -0.55 8.42 7.47 3k4pB1 LYS 68 HA -0.53 0.03 0.17 -0.75 4.32 3.25 3k4pB1 LYS 68 HB2 -0.35 0.01 0.04 -0.04 1.87 1.53 3k4pB1 LYS 68 HB3 -0.86 0.04 -0.02 -0.04 1.79 0.91 3k4pB1 LYS 68 HG2 -0.13 -0.07 0.02 -0.04 1.46 1.24 3k4pB1 LYS 68 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 3k4pB1 LYS 68 HD2 -0.29 0.02 -0.00 -0.04 1.69 1.38 3k4pB1 LYS 68 HD3 -0.20 -0.01 -0.03 -0.04 1.68 1.40 3k4pB1 LYS 68 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 3k4pB1 LYS 68 HE3 0.14 0.00 -0.01 -0.04 2.99 3.09 3k4pB1 GLY 69 H -0.27 0.55 -0.25 -0.55 8.43 7.92 3k4pB1 GLY 69 HA2 -0.16 -0.02 0.40 -0.51 4.01 3.72 3k4pB1 GLY 69 HA3 -0.06 0.17 0.20 -0.51 4.01 3.80 3k4pB1 LYS 70 H -0.17 0.58 -0.10 -0.55 8.42 8.17 3k4pB1 LYS 70 HA -0.12 0.03 0.42 -0.75 4.32 3.90 3k4pB1 LYS 70 HB2 -0.13 0.08 0.22 -0.04 1.87 2.00 3k4pB1 LYS 70 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.65 3k4pB1 LYS 70 HG2 -0.08 0.33 0.12 -0.04 1.46 1.78 3k4pB1 LYS 70 HG3 -0.07 -0.11 0.04 -0.04 1.46 1.27 3k4pB1 LYS 70 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 3k4pB1 LYS 70 HD3 -0.05 -0.00 0.02 -0.04 1.68 1.61 3k4pB1 LYS 70 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 3k4pB1 LYS 70 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.80 3k4pB1 LYS 71 H -0.25 0.38 -0.11 -0.55 8.42 7.88 3k4pB1 LYS 71 HA -0.09 0.00 0.34 -0.75 4.32 3.82 3k4pB1 LYS 71 HB2 -0.55 0.10 0.12 -0.04 1.87 1.51 3k4pB1 LYS 71 HB3 -0.13 -0.05 0.02 -0.04 1.79 1.59 3k4pB1 LYS 71 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 3k4pB1 LYS 71 HG3 -0.14 0.06 0.05 -0.04 1.46 1.39 3k4pB1 LYS 71 HD2 -0.22 -0.04 -0.10 -0.04 1.69 1.29 3k4pB1 LYS 71 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.62 3k4pB1 LYS 71 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3k4pB1 LYS 71 HE3 -0.08 0.01 -0.07 -0.04 2.99 2.82 3k4pB1 TYR 72 H -0.50 0.65 -0.03 -0.55 8.29 7.86 3k4pB1 TYR 72 HA -0.14 -0.05 0.31 -0.75 4.56 3.92 3k4pB1 TYR 72 HB2 -0.41 0.08 0.14 -0.04 3.06 2.83 3k4pB1 TYR 72 HB3 -0.18 -0.04 -0.03 -0.04 2.98 2.69 3k4pB1 TYR 72 HD2 -0.18 -0.03 -0.04 -0.04 7.15 6.85 3k4pB1 TYR 72 HE2 -0.43 -0.05 -0.03 -0.04 6.85 6.29 3k4pB1 SER 73 H -0.45 0.70 -0.08 -0.55 8.46 8.08 3k4pB1 SER 73 HA -0.39 -0.04 0.48 -0.75 4.49 3.79 3k4pB1 SER 73 HB2 -0.81 -0.04 0.11 -0.04 3.95 3.17 3k4pB1 SER 73 HB3 -0.28 0.17 0.26 -0.04 3.93 4.04 3k4pB1 ALA 74 H -0.12 0.88 0.06 -0.55 8.40 8.68 3k4pB1 ALA 74 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 3k4pB1 ALA 74 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 3k4pB1 LEU 75 H 0.02 0.90 -0.01 -0.55 8.37 8.73 3k4pB1 LEU 75 HA 0.07 -0.04 0.42 -0.75 4.35 4.05 3k4pB1 LEU 75 HB2 0.18 -0.06 0.10 -0.04 1.64 1.81 3k4pB1 LEU 75 HB3 0.14 0.14 0.18 -0.04 1.64 2.06 3k4pB1 LEU 75 HG 0.13 0.05 -0.17 -0.04 1.64 1.61 3k4pB1 LEU 75 HD13 0.09 -0.03 0.03 -0.04 0.93 0.98 3k4pB1 LEU 75 HD23 0.23 -0.04 0.00 -0.04 0.89 1.04 3k4pB1 ILE 76 H 0.05 0.60 -0.09 -0.55 8.25 8.26 3k4pB1 ILE 76 HA 0.12 -0.03 0.27 -0.75 4.18 3.79 3k4pB1 ILE 76 HB 0.15 0.07 0.12 -0.04 1.89 2.19 3k4pB1 ILE 76 HG12 0.22 -0.07 0.01 -0.04 1.49 1.60 3k4pB1 ILE 76 HG13 0.11 0.00 0.09 -0.04 1.21 1.37 3k4pB1 ILE 76 HG23 0.21 -0.01 0.01 -0.04 0.93 1.10 3k4pB1 ILE 76 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.85 3k4pB1 GLU 77 H 0.05 0.44 -0.22 -0.55 8.60 8.33 3k4pB1 GLU 77 HA 0.06 0.10 0.57 -0.75 4.29 4.26 3k4pB1 GLU 77 HB2 0.03 0.09 0.19 -0.04 2.09 2.36 3k4pB1 GLU 77 HB3 0.03 -0.05 0.04 -0.04 1.99 1.98 3k4pB1 GLU 77 HG2 0.05 -0.01 0.05 -0.04 2.34 2.39 3k4pB1 GLU 77 HG3 0.02 0.16 0.02 -0.04 2.34 2.50 3k4pB1 GLU 78 H 0.05 0.52 0.01 -0.55 8.60 8.63 3k4pB1 GLU 78 HA 0.04 0.00 0.45 -0.75 4.29 4.03 3k4pB1 GLU 78 HB2 0.05 0.13 0.23 -0.04 2.09 2.45 3k4pB1 GLU 78 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 3k4pB1 GLU 78 HG2 0.03 -0.02 0.07 -0.04 2.34 2.37 3k4pB1 GLU 78 HG3 0.03 0.09 0.10 -0.04 2.34 2.51 3k4pB1 ILE 79 H 0.09 0.61 -0.11 -0.55 8.25 8.28 3k4pB1 ILE 79 HA 0.08 -0.03 0.49 -0.75 4.18 3.97 3k4pB1 ILE 79 HB 0.13 0.11 0.12 -0.04 1.89 2.21 3k4pB1 ILE 79 HG12 0.08 -0.04 -0.03 -0.04 1.49 1.46 3k4pB1 ILE 79 HG13 0.09 0.02 -0.01 -0.04 1.21 1.27 3k4pB1 ILE 79 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.97 3k4pB1 ILE 79 HD13 0.13 -0.04 -0.13 -0.04 0.88 0.80 3k4pB1 GLN 80 H 0.11 0.39 -0.28 -0.55 8.47 8.14 3k4pB1 GLN 80 HA 0.34 0.02 0.39 -0.75 4.36 4.35 3k4pB1 GLN 80 HB2 0.05 0.03 0.23 -0.04 2.15 2.42 3k4pB1 GLN 80 HB3 0.00 -0.04 0.09 -0.04 2.02 2.04 3k4pB1 GLN 80 HG2 -0.22 0.06 0.09 -0.04 2.40 2.29 3k4pB1 GLN 80 HG3 0.03 -0.05 0.09 -0.04 2.39 2.42 3k4pB1 GLN 80 HE21 0.08 0.30 -0.21 -0.04 6.97 7.10 3k4pB1 GLN 80 HE22 -0.05 0.58 -0.06 -0.04 7.69 8.12 3k4pB1 GLN 81 H 0.08 0.47 -0.01 -0.55 8.47 8.46 3k4pB1 GLN 81 HA 0.06 0.05 0.62 -0.75 4.36 4.33 3k4pB1 GLN 81 HB2 0.04 0.01 0.17 -0.04 2.15 2.33 3k4pB1 GLN 81 HB3 0.03 -0.05 0.01 -0.04 2.02 1.96 3k4pB1 GLN 81 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 3k4pB1 GLN 81 HG3 0.04 0.04 0.01 -0.04 2.39 2.43 3k4pB1 GLN 81 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 3k4pB1 GLN 81 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 3k4pB1 ASN 82 H 0.07 0.31 -0.24 -0.55 8.53 8.12 3k4pB1 ASN 82 HA 0.01 0.08 0.46 -0.75 4.76 4.55 3k4pB1 ASN 82 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 3k4pB1 ASN 82 HB3 -0.01 0.25 0.00 -0.04 2.79 2.99 3k4pB1 ASN 82 HD21 0.01 -0.12 0.04 -0.04 7.03 6.92 3k4pB1 ASN 82 HD22 0.00 -0.05 0.09 -0.04 7.74 7.74 3k4pB1 ALA 83 H 0.01 0.34 -0.05 -0.55 8.40 8.16 3k4pB1 ALA 83 HA -0.18 0.23 0.14 -0.75 4.34 3.77 3k4pB1 ALA 83 HB3 -0.52 -0.04 -0.07 -0.04 1.41 0.73 3k4pB1 THR 84 H -0.27 0.13 0.22 -0.55 8.28 7.81 3k4pB1 THR 84 HA -0.10 0.26 0.95 -0.75 4.39 4.75 3k4pB1 THR 84 HB -0.07 -0.08 0.09 -0.04 4.32 4.23 3k4pB1 THR 84 HG23 -0.06 0.05 -0.05 -0.04 1.22 1.12 3k4pB1 THR 85 H -0.35 0.05 0.11 -0.55 8.28 7.54 3k4pB1 THR 85 HA -0.12 0.22 0.81 -0.75 4.39 4.54 3k4pB1 THR 85 HB -0.09 -0.08 0.02 -0.04 4.32 4.13 3k4pB1 THR 85 HG23 -0.07 0.00 -0.09 -0.04 1.22 1.03 3k4pB1 PHE 86 H 0.06 0.27 -0.14 -0.55 8.34 7.97 3k4pB1 PHE 86 HA -0.03 0.20 0.76 -0.75 4.62 4.79 3k4pB1 PHE 86 HB2 -0.02 -0.01 0.18 -0.04 3.15 3.25 3k4pB1 PHE 86 HB3 -0.05 0.09 -0.15 -0.04 3.06 2.91 3k4pB1 PHE 86 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.05 3k4pB1 PHE 86 HE2 -0.03 0.07 -0.20 -0.04 7.38 7.18 3k4pB1 PHE 86 HZ -0.02 0.16 -0.02 -0.04 7.32 7.40 3k4pB1 ASP 87 H 0.06 0.34 -0.23 -0.55 8.40 8.02 3k4pB1 ASP 87 HA 0.12 0.18 0.44 -0.75 4.63 4.61 3k4pB1 ASP 87 HB2 0.06 -0.13 0.20 -0.04 2.71 2.79 3k4pB1 ASP 87 HB3 0.06 0.12 -0.04 -0.04 2.70 2.81 3k4pB1 GLY 88 H 0.07 0.16 0.14 -0.55 8.43 8.25 3k4pB1 GLY 88 HA2 0.06 0.09 0.34 -0.51 4.01 3.98 3k4pB1 GLY 88 HA3 0.09 0.08 0.62 -0.51 4.01 4.28 3k4pB1 LYS 89 H 0.01 0.19 0.16 -0.55 8.42 8.23 3k4pB1 LYS 89 HA 0.02 0.06 0.37 -0.75 4.32 4.02 3k4pB1 LYS 89 HB2 -0.13 0.03 0.04 -0.04 1.87 1.77 3k4pB1 LYS 89 HB3 -0.06 -0.01 0.08 -0.04 1.79 1.77 3k4pB1 LYS 89 HG2 -0.15 -0.07 0.10 -0.04 1.46 1.30 3k4pB1 LYS 89 HG3 -0.59 0.04 -0.12 -0.04 1.46 0.74 3k4pB1 LYS 89 HD2 -0.11 0.16 -0.04 -0.04 1.69 1.66 3k4pB1 LYS 89 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.55 3k4pB1 LYS 89 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 3k4pB1 LYS 89 HE3 -0.18 0.03 -0.02 -0.04 2.99 2.78 3k4pB1 TYR 90 H 0.16 0.42 -0.78 -0.55 8.29 7.54 3k4pB1 TYR 90 HA -0.13 0.15 0.63 -0.75 4.56 4.46 3k4pB1 TYR 90 HB2 -0.00 0.11 0.03 -0.04 3.06 3.16 3k4pB1 TYR 90 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.96 3k4pB1 TYR 90 HD2 -0.04 0.08 0.02 -0.04 7.15 7.17 3k4pB1 TYR 90 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 3k4pB1 ALA 91 H 0.12 0.42 -0.44 -0.55 8.40 7.96 3k4pB1 ALA 91 HA 0.12 0.28 0.02 -0.75 4.34 4.01 3k4pB1 ALA 91 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 3k4pB1 PHE 92 H 0.19 0.15 -0.44 -0.55 8.34 7.69 3k4pB1 PHE 92 HA -0.03 0.03 0.18 -0.75 4.62 4.05 3k4pB1 PHE 92 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.07 3k4pB1 PHE 92 HB3 -0.06 0.01 0.02 -0.04 3.06 2.98 3k4pB1 PHE 92 HD2 -0.17 0.00 -0.21 -0.04 7.28 6.86 3k4pB1 PHE 92 HE2 -1.02 0.10 -0.09 -0.04 7.38 6.33 3k4pB1 PHE 92 HZ -0.55 -0.01 -0.19 -0.04 7.32 6.53 3k4pB1 LEU 93 H -0.82 0.50 -0.33 -0.55 8.37 7.18 3k4pB1 LEU 93 HA -0.34 -0.02 0.38 -0.75 4.35 3.62 3k4pB1 LEU 93 HB2 -0.25 0.23 0.07 -0.04 1.64 1.64 3k4pB1 LEU 93 HB3 -0.12 0.05 -0.06 -0.04 1.64 1.46 3k4pB1 LEU 93 HG -1.55 -0.09 -0.04 -0.04 1.64 -0.09 3k4pB1 LEU 93 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 3k4pB1 LEU 93 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 3k4pB1 LYS 94 H -0.39 0.54 -0.20 -0.55 8.42 7.82 3k4pB1 LYS 94 HA -1.41 0.08 0.32 -0.75 4.32 2.56 3k4pB1 LYS 94 HB2 -0.51 -0.02 0.14 -0.04 1.87 1.44 3k4pB1 LYS 94 HB3 -0.23 -0.02 0.14 -0.04 1.79 1.64 3k4pB1 LYS 94 HG2 -0.17 -0.04 -0.17 -0.04 1.46 1.05 3k4pB1 LYS 94 HG3 -0.38 0.06 0.03 -0.04 1.46 1.14 3k4pB1 LYS 94 HD2 0.11 -0.01 0.01 -0.04 1.69 1.76 3k4pB1 LYS 94 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 3k4pB1 LYS 94 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 3k4pB1 LYS 94 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 3k4pB1 THR 95 H -0.13 0.11 -0.16 -0.55 8.28 7.55 3k4pB1 THR 95 HA -0.07 0.21 0.63 -0.75 4.39 4.40 3k4pB1 THR 95 HB -0.03 -0.04 -0.01 -0.04 4.32 4.20 3k4pB1 THR 95 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 3k4pB1 TYR 96 H 0.07 0.25 -0.13 -0.55 8.29 7.92 3k4pB1 TYR 96 HA 0.06 -0.11 0.25 -0.75 4.56 4.00 3k4pB1 TYR 96 HB2 0.09 0.09 0.03 -0.04 3.06 3.24 3k4pB1 TYR 96 HB3 0.07 0.08 0.05 -0.04 2.98 3.14 3k4pB1 TYR 96 HD2 0.19 0.03 -0.18 -0.04 7.15 7.15 3k4pB1 TYR 96 HE2 0.28 -0.04 -0.07 -0.04 6.85 6.98 3k4pB1 ASN 97 H -0.62 0.04 0.07 -0.55 8.53 7.47 3k4pB1 ASN 97 HA -0.01 0.20 0.85 -0.75 4.76 5.05 3k4pB1 ASN 97 HB2 -0.08 0.19 0.00 -0.04 2.88 2.95 3k4pB1 ASN 97 HB3 -0.15 -0.11 0.17 -0.04 2.79 2.66 3k4pB1 ASN 97 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 3k4pB1 ASN 97 HD22 -0.05 -0.03 -0.00 -0.04 7.74 7.62 3k4pB1 TYR 98 H 0.23 0.25 0.05 -0.55 8.29 8.27 3k4pB1 TYR 98 HA 0.10 -0.11 0.30 -0.75 4.56 4.10 3k4pB1 TYR 98 HB2 0.30 0.04 0.08 -0.04 3.06 3.45 3k4pB1 TYR 98 HB3 0.10 0.05 0.16 -0.04 2.98 3.26 3k4pB1 TYR 98 HD2 0.17 0.03 -0.12 -0.04 7.15 7.19 3k4pB1 TYR 98 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 3k4pB1 SER 99 H -0.29 -0.04 0.27 -0.55 8.46 7.86 3k4pB1 SER 99 HA -0.08 0.25 0.93 -0.75 4.49 4.83 3k4pB1 SER 99 HB2 -0.10 -0.06 0.07 -0.04 3.95 3.82 3k4pB1 SER 99 HB3 -0.07 0.04 0.05 -0.04 3.93 3.90 3k4pB1 LEU 100 H -0.59 -0.09 0.11 -0.55 8.37 7.25 3k4pB1 LEU 100 HA -0.24 -0.02 0.39 -0.75 4.35 3.73 3k4pB1 LEU 100 HB2 -0.53 0.02 0.02 -0.04 1.64 1.11 3k4pB1 LEU 100 HB3 -0.13 0.03 0.07 -0.04 1.64 1.57 3k4pB1 LEU 100 HG -0.64 -0.09 0.07 -0.04 1.64 0.94 3k4pB1 LEU 100 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 3k4pB1 LEU 100 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 3k4pB1 GLY 101 H -1.21 0.01 0.14 -0.55 8.43 6.83 3k4pB1 GLY 101 HA2 -0.44 0.18 0.53 -0.51 4.01 3.78 3k4pB1 GLY 101 HA3 -1.37 -0.03 0.37 -0.51 4.01 2.46 3k4pB1 ALA 102 H -0.16 0.15 0.13 -0.55 8.40 7.97 3k4pB1 ALA 102 HA 0.03 0.34 0.78 -0.75 4.34 4.74 3k4pB1 ALA 102 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.20 3k4pB1 ASP 103 H 0.11 0.55 -0.25 -0.55 8.40 8.25 3k4pB1 ASP 103 HA 0.08 0.03 0.24 -0.75 4.63 4.23 3k4pB1 ASP 103 HB2 0.05 0.27 0.27 -0.04 2.71 3.25 3k4pB1 ASP 103 HB3 0.04 -0.07 0.07 -0.04 2.70 2.69 3k4pB1 ASP 104 H 0.20 0.14 -0.87 -0.55 8.40 7.32 3k4pB1 ASP 104 HA 0.05 -0.03 0.16 -0.75 4.63 4.06 3k4pB1 ASP 104 HB2 0.32 -0.06 0.03 -0.04 2.71 2.96 3k4pB1 ASP 104 HB3 0.11 0.10 0.11 -0.04 2.70 2.97 3k4pB1 LEU 105 H -0.01 0.04 0.13 -0.55 8.37 7.98 3k4pB1 LEU 105 HA -0.11 0.23 0.69 -0.75 4.35 4.41 3k4pB1 LEU 105 HB2 -0.03 -0.09 0.13 -0.04 1.64 1.61 3k4pB1 LEU 105 HB3 -0.05 0.05 -0.14 -0.04 1.64 1.46 3k4pB1 LEU 105 HG -0.04 0.00 -0.17 -0.04 1.64 1.40 3k4pB1 LEU 105 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 3k4pB1 LEU 105 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3k4pB1 THR 106 H -0.23 0.48 0.16 -0.55 8.28 8.14 3k4pB1 THR 106 HA -0.38 0.25 0.84 -0.75 4.39 4.35 3k4pB1 THR 106 HB -0.20 0.10 0.11 -0.04 4.32 4.29 3k4pB1 THR 106 HG23 -0.95 0.01 -0.22 -0.04 1.22 0.02 3k4pB1 PRO 107 HA 0.01 0.07 0.44 -0.51 4.44 4.46 3k4pB1 PRO 107 HB2 0.08 0.03 0.01 -0.04 2.28 2.36 3k4pB1 PRO 107 HB3 0.05 0.06 0.06 -0.04 2.02 2.16 3k4pB1 PRO 107 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 3k4pB1 PRO 107 HG3 0.06 0.07 0.07 -0.04 2.03 2.18 3k4pB1 PRO 107 HD2 0.03 0.14 0.22 -0.04 3.68 4.02 3k4pB1 PRO 107 HD3 0.04 0.16 0.06 -0.04 3.65 3.88 3k4pB1 PHE 108 H 0.16 0.19 -0.27 -0.55 8.34 7.87 3k4pB1 PHE 108 HA 0.02 0.07 0.39 -0.75 4.62 4.35 3k4pB1 PHE 108 HB2 0.03 0.05 0.02 -0.04 3.15 3.20 3k4pB1 PHE 108 HB3 -0.04 0.11 0.07 -0.04 3.06 3.15 3k4pB1 PHE 108 HD2 0.02 -0.03 -0.08 -0.04 7.28 7.15 3k4pB1 PHE 108 HE2 0.15 -0.00 -0.06 -0.04 7.38 7.43 3k4pB1 PHE 108 HZ 0.12 0.06 -0.05 -0.04 7.32 7.41 3k4pB1 GLY 109 H 0.02 0.09 -0.17 -0.55 8.43 7.82 3k4pB1 GLY 109 HA2 -0.16 -0.10 0.53 -0.51 4.01 3.77 3k4pB1 GLY 109 HA3 -0.10 0.25 0.36 -0.51 4.01 4.01 3k4pB1 GLU 110 H -0.06 0.66 -0.28 -0.55 8.60 8.38 3k4pB1 GLU 110 HA -0.03 -0.01 0.48 -0.75 4.29 3.98 3k4pB1 GLU 110 HB2 -0.02 0.25 0.20 -0.04 2.09 2.47 3k4pB1 GLU 110 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 3k4pB1 GLU 110 HG2 -0.02 -0.06 -0.07 -0.04 2.34 2.14 3k4pB1 GLU 110 HG3 -0.04 0.13 -0.23 -0.04 2.34 2.16 3k4pB1 GLN 111 H -0.07 0.57 0.01 -0.55 8.47 8.43 3k4pB1 GLN 111 HA -0.04 0.02 0.42 -0.75 4.36 4.01 3k4pB1 GLN 111 HB2 -0.02 0.02 0.09 -0.04 2.15 2.20 3k4pB1 GLN 111 HB3 -0.13 0.08 0.10 -0.04 2.02 2.03 3k4pB1 GLN 111 HG2 0.01 0.02 -0.04 -0.04 2.40 2.34 3k4pB1 GLN 111 HG3 -0.04 -0.02 -0.15 -0.04 2.39 2.14 3k4pB1 GLN 111 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 3k4pB1 GLN 111 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 3k4pB1 GLU 112 H -0.25 0.53 -0.24 -0.55 8.60 8.09 3k4pB1 GLU 112 HA -0.12 0.04 0.45 -0.75 4.29 3.92 3k4pB1 GLU 112 HB2 -0.18 0.10 0.21 -0.04 2.09 2.17 3k4pB1 GLU 112 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.87 3k4pB1 GLU 112 HG2 -0.07 0.05 0.01 -0.04 2.34 2.29 3k4pB1 GLU 112 HG3 -0.77 0.05 -0.00 -0.04 2.34 1.57 3k4pB1 LEU 113 H -0.03 0.42 -0.23 -0.55 8.37 7.99 3k4pB1 LEU 113 HA 0.10 0.10 0.43 -0.75 4.35 4.23 3k4pB1 LEU 113 HB2 0.04 0.07 0.16 -0.04 1.64 1.87 3k4pB1 LEU 113 HB3 0.15 0.04 0.01 -0.04 1.64 1.79 3k4pB1 LEU 113 HG 0.09 -0.16 0.09 -0.04 1.64 1.61 3k4pB1 LEU 113 HD13 0.31 0.09 -0.06 -0.04 0.93 1.22 3k4pB1 LEU 113 HD23 0.07 0.05 -0.17 -0.04 0.89 0.80 3k4pB1 VAL 114 H -0.01 0.25 -0.31 -0.55 8.24 7.62 3k4pB1 VAL 114 HA -0.01 0.33 0.60 -0.75 4.13 4.29 3k4pB1 VAL 114 HB -0.02 0.09 0.23 -0.04 2.12 2.38 3k4pB1 VAL 114 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 3k4pB1 VAL 114 HG23 -0.01 0.03 0.04 -0.04 0.95 0.98 3k4pB1 ASN 115 H -0.03 0.71 -0.03 -0.55 8.53 8.64 3k4pB1 ASN 115 HA -0.02 -0.04 0.37 -0.75 4.76 4.32 3k4pB1 ASN 115 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 3k4pB1 ASN 115 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 3k4pB1 ASN 115 HD21 0.02 -0.05 -0.16 -0.04 7.03 6.80 3k4pB1 ASN 115 HD22 0.04 0.05 -0.17 -0.04 7.74 7.62 3k4pB1 SER 116 H -0.01 0.55 -0.13 -0.55 8.46 8.32 3k4pB1 SER 116 HA -0.01 0.03 0.48 -0.75 4.49 4.24 3k4pB1 SER 116 HB2 -0.03 0.08 0.10 -0.04 3.95 4.05 3k4pB1 SER 116 HB3 0.17 0.05 0.13 -0.04 3.93 4.24 3k4pB1 GLY 117 H -0.19 0.44 -0.33 -0.55 8.43 7.81 3k4pB1 GLY 117 HA2 -1.47 0.00 0.42 -0.51 4.01 2.45 3k4pB1 GLY 117 HA3 -0.47 0.14 0.43 -0.51 4.01 3.60 3k4pB1 ILE 118 H -0.09 0.49 -0.08 -0.55 8.25 8.03 3k4pB1 ILE 118 HA -0.05 0.08 0.32 -0.75 4.18 3.79 3k4pB1 ILE 118 HB -0.02 0.08 0.14 -0.04 1.89 2.04 3k4pB1 ILE 118 HG12 -0.06 0.10 -0.00 -0.04 1.49 1.49 3k4pB1 ILE 118 HG13 -0.05 0.16 0.03 -0.04 1.21 1.31 3k4pB1 ILE 118 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 3k4pB1 ILE 118 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 3k4pB1 LYS 119 H -0.00 0.65 -0.18 -0.55 8.42 8.34 3k4pB1 LYS 119 HA 0.01 -0.06 0.23 -0.75 4.32 3.76 3k4pB1 LYS 119 HB2 0.04 0.06 0.06 -0.04 1.87 2.00 3k4pB1 LYS 119 HB3 0.09 0.09 0.13 -0.04 1.79 2.05 3k4pB1 LYS 119 HG2 0.16 -0.01 -0.12 -0.04 1.46 1.44 3k4pB1 LYS 119 HG3 0.04 -0.10 0.02 -0.04 1.46 1.38 3k4pB1 LYS 119 HD2 0.08 -0.01 0.00 -0.04 1.69 1.73 3k4pB1 LYS 119 HD3 0.10 0.03 -0.01 -0.04 1.68 1.76 3k4pB1 LYS 119 HE2 0.13 -0.04 -0.03 -0.04 2.99 3.00 3k4pB1 LYS 119 HE3 0.07 -0.09 0.01 -0.04 2.99 2.94 3k4pB1 PHE 120 H 0.16 0.64 -0.21 -0.55 8.34 8.39 3k4pB1 PHE 120 HA 0.04 -0.03 0.29 -0.75 4.62 4.17 3k4pB1 PHE 120 HB2 0.33 0.03 0.08 -0.04 3.15 3.54 3k4pB1 PHE 120 HB3 0.16 0.07 0.09 -0.04 3.06 3.34 3k4pB1 PHE 120 HD2 0.29 0.01 -0.10 -0.04 7.28 7.44 3k4pB1 PHE 120 HE2 -0.00 -0.00 -0.15 -0.04 7.38 7.19 3k4pB1 PHE 120 HZ -0.14 0.07 -0.12 -0.04 7.32 7.09 3k4pB1 TYR 121 H 0.15 0.54 -0.29 -0.55 8.29 8.14 3k4pB1 TYR 121 HA -0.27 -0.00 0.20 -0.75 4.56 3.73 3k4pB1 TYR 121 HB2 -0.51 0.01 0.17 -0.04 3.06 2.68 3k4pB1 TYR 121 HB3 -0.24 0.08 0.17 -0.04 2.98 2.96 3k4pB1 TYR 121 HD2 -1.02 -0.02 -0.14 -0.04 7.15 5.93 3k4pB1 TYR 121 HE2 -0.26 0.15 -0.13 -0.04 6.85 6.57 3k4pB1 GLN 122 H -0.03 0.52 -0.18 -0.55 8.47 8.23 3k4pB1 GLN 122 HA -0.16 0.02 0.31 -0.75 4.36 3.78 3k4pB1 GLN 122 HB2 -0.07 0.06 0.07 -0.04 2.15 2.16 3k4pB1 GLN 122 HB3 -0.06 -0.07 -0.01 -0.04 2.02 1.84 3k4pB1 GLN 122 HG2 0.12 -0.05 -0.03 -0.04 2.40 2.40 3k4pB1 GLN 122 HG3 0.02 0.46 0.02 -0.04 2.39 2.85 3k4pB1 GLN 122 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 3k4pB1 GLN 122 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 3k4pB1 ARG 123 H -0.27 0.60 -0.03 -0.55 8.46 8.20 3k4pB1 ARG 123 HA -0.36 -0.01 0.37 -0.75 4.34 3.59 3k4pB1 ARG 123 HB2 -0.33 0.01 0.09 -0.04 1.90 1.62 3k4pB1 ARG 123 HB3 -0.80 0.10 0.06 -0.04 1.80 1.12 3k4pB1 ARG 123 HG2 -1.66 0.01 -0.15 -0.04 1.67 -0.18 3k4pB1 ARG 123 HG3 -0.50 -0.05 0.05 -0.04 1.67 1.13 3k4pB1 ARG 123 HD2 -0.13 -0.04 -0.05 -0.04 3.22 2.96 3k4pB1 ARG 123 HD3 -0.59 0.01 -0.08 -0.04 3.22 2.52 3k4pB1 TYR 124 H -0.44 0.43 -0.42 -0.55 8.29 7.31 3k4pB1 TYR 124 HA -0.25 0.18 0.92 -0.75 4.56 4.65 3k4pB1 TYR 124 HB2 -0.64 0.13 0.04 -0.04 3.06 2.55 3k4pB1 TYR 124 HB3 -0.32 -0.07 0.11 -0.04 2.98 2.66 3k4pB1 TYR 124 HD2 -0.72 0.08 -0.03 -0.04 7.15 6.44 3k4pB1 TYR 124 HE2 -0.46 -0.03 -0.07 -0.04 6.85 6.25 3k4pB1 GLU 125 H -0.33 0.42 -0.38 -0.55 8.60 7.77 3k4pB1 GLU 125 HA -0.66 0.12 0.39 -0.75 4.29 3.40 3k4pB1 GLU 125 HB2 -0.26 0.21 0.22 -0.04 2.09 2.22 3k4pB1 GLU 125 HB3 -0.18 -0.07 0.04 -0.04 1.99 1.75 3k4pB1 GLU 125 HG2 -0.29 0.02 -0.02 -0.04 2.34 2.00 3k4pB1 GLU 125 HG3 -0.08 -0.03 -0.03 -0.04 2.34 2.16 3k4pB1 SER 126 H -0.13 0.15 -0.30 -0.55 8.46 7.63 3k4pB1 SER 126 HA -0.08 0.10 0.37 -0.75 4.49 4.13 3k4pB1 SER 126 HB2 -0.05 0.00 0.13 -0.04 3.95 4.00 3k4pB1 SER 126 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.86 3k4pB1 LEU 127 H -0.12 0.68 -0.30 -0.55 8.37 8.08 3k4pB1 LEU 127 HA -0.04 0.19 0.97 -0.75 4.35 4.71 3k4pB1 LEU 127 HB2 -0.08 0.10 0.02 -0.04 1.64 1.64 3k4pB1 LEU 127 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 3k4pB1 LEU 127 HG -0.03 -0.10 -0.24 -0.04 1.64 1.24 3k4pB1 LEU 127 HD13 -0.04 0.03 -0.22 -0.04 0.93 0.66 3k4pB1 LEU 127 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.85 3k4pB1 THR 128 H -0.22 0.36 0.08 -0.55 8.28 7.94 3k4pB1 THR 128 HA 0.08 0.16 0.43 -0.75 4.39 4.31 3k4pB1 THR 128 HB -0.30 -0.04 0.10 -0.04 4.32 4.04 3k4pB1 THR 128 HG23 -0.13 0.02 -0.10 -0.04 1.22 0.96 3k4pB1 ARG 129 H -0.10 0.18 -0.49 -0.55 8.46 7.50 3k4pB1 ARG 129 HA 0.12 0.10 0.46 -0.75 4.34 4.27 3k4pB1 ARG 129 HB2 0.03 -0.03 -0.14 -0.04 1.90 1.72 3k4pB1 ARG 129 HB3 -0.04 0.08 -0.02 -0.04 1.80 1.78 3k4pB1 ARG 129 HG2 -0.03 -0.06 -0.17 -0.04 1.67 1.38 3k4pB1 ARG 129 HG3 -0.00 0.01 -0.16 -0.04 1.67 1.47 3k4pB1 ARG 129 HD2 -0.03 -0.10 -0.13 -0.04 3.22 2.92 3k4pB1 ARG 129 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 3k4pB1 ASN 130 H 0.02 0.17 -0.28 -0.55 8.53 7.90 3k4pB1 ASN 130 HA 0.05 0.21 0.78 -0.75 4.76 5.04 3k4pB1 ASN 130 HB2 0.02 -0.03 0.16 -0.04 2.88 2.99 3k4pB1 ASN 130 HB3 0.01 0.01 -0.21 -0.04 2.79 2.56 3k4pB1 ASN 130 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 3k4pB1 ASN 130 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 3k4pB1 ILE 131 H 0.06 0.22 0.01 -0.55 8.25 7.99 3k4pB1 ILE 131 HA 0.02 0.13 0.91 -0.75 4.18 4.50 3k4pB1 ILE 131 HB 0.01 0.21 0.12 -0.04 1.89 2.19 3k4pB1 ILE 131 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 3k4pB1 ILE 131 HG13 0.00 0.07 -0.37 -0.04 1.21 0.87 3k4pB1 ILE 131 HG23 -0.04 -0.05 -0.23 -0.04 0.93 0.57 3k4pB1 ILE 131 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 3k4pB1 VAL 132 H 0.03 0.13 0.04 -0.55 8.24 7.89 3k4pB1 VAL 132 HA 0.08 0.18 0.65 -0.75 4.13 4.28 3k4pB1 VAL 132 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 3k4pB1 VAL 132 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 3k4pB1 VAL 132 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 3k4pB1 PRO 133 HA -0.13 0.13 0.45 -0.51 4.44 4.38 3k4pB1 PRO 133 HB2 -0.13 -0.05 -0.16 -0.04 2.28 1.89 3k4pB1 PRO 133 HB3 -0.03 -0.04 -0.29 -0.04 2.02 1.62 3k4pB1 PRO 133 HG2 -0.32 -0.01 -0.01 -0.04 2.03 1.65 3k4pB1 PRO 133 HG3 0.14 0.07 -0.01 -0.04 2.03 2.20 3k4pB1 PRO 133 HD2 -0.18 0.02 0.19 -0.04 3.68 3.66 3k4pB1 PRO 133 HD3 0.11 0.39 0.37 -0.04 3.65 4.47 3k4pB1 PHE 134 H -0.22 0.52 0.42 -0.55 8.34 8.51 3k4pB1 PHE 134 HA -0.10 0.14 0.95 -0.75 4.62 4.85 3k4pB1 PHE 134 HB2 -0.21 0.01 0.16 -0.04 3.15 3.08 3k4pB1 PHE 134 HB3 -0.23 -0.01 0.19 -0.04 3.06 2.97 3k4pB1 PHE 134 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.19 3k4pB1 PHE 134 HE2 0.03 0.06 -0.02 -0.04 7.38 7.41 3k4pB1 PHE 134 HZ 0.04 0.00 -0.02 -0.04 7.32 7.31 3k4pB1 ILE 135 H -0.85 0.16 0.25 -0.55 8.25 7.25 3k4pB1 ILE 135 HA -0.13 0.31 1.09 -0.75 4.18 4.70 3k4pB1 ILE 135 HB -0.22 0.23 0.29 -0.04 1.89 2.15 3k4pB1 ILE 135 HG12 -0.13 -0.03 -0.25 -0.04 1.49 1.03 3k4pB1 ILE 135 HG13 -0.16 0.18 -0.42 -0.04 1.21 0.76 3k4pB1 ILE 135 HG23 -0.05 -0.05 -0.21 -0.04 0.93 0.58 3k4pB1 ILE 135 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.57 3k4pB1 ARG 136 H -0.02 0.80 0.54 -0.55 8.46 9.22 3k4pB1 ARG 136 HA -0.08 0.22 1.18 -0.75 4.34 4.91 3k4pB1 ARG 136 HB2 0.10 -0.02 0.13 -0.04 1.90 2.07 3k4pB1 ARG 136 HB3 0.08 -0.10 0.11 -0.04 1.80 1.86 3k4pB1 ARG 136 HG2 0.04 0.04 -0.02 -0.04 1.67 1.69 3k4pB1 ARG 136 HG3 0.06 0.00 -0.27 -0.04 1.67 1.43 3k4pB1 ARG 136 HD2 0.20 -0.10 -0.03 -0.04 3.22 3.25 3k4pB1 ARG 136 HD3 0.41 0.18 -0.04 -0.04 3.22 3.72 3k4pB1 SER 137 H 0.02 0.52 0.38 -0.55 8.46 8.84 3k4pB1 SER 137 HA 0.10 0.10 0.92 -0.75 4.49 4.86 3k4pB1 SER 137 HB2 -0.03 0.07 -0.11 -0.04 3.95 3.83 3k4pB1 SER 137 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 3k4pB1 SER 138 H 0.05 0.59 0.32 -0.55 8.46 8.88 3k4pB1 SER 138 HA 0.06 0.09 0.59 -0.75 4.49 4.48 3k4pB1 SER 138 HB2 0.07 0.01 0.14 -0.04 3.95 4.13 3k4pB1 SER 138 HB3 0.03 -0.07 0.05 -0.04 3.93 3.89 3k4pB1 GLY 139 H 0.07 0.33 0.17 -0.55 8.43 8.46 3k4pB1 GLY 139 HA2 0.03 0.12 0.52 -0.51 4.01 4.16 3k4pB1 GLY 139 HA3 0.05 -0.03 0.30 -0.51 4.01 3.82 3k4pB1 SER 140 H 0.02 0.37 0.13 -0.55 8.46 8.44 3k4pB1 SER 140 HA 0.06 0.16 0.66 -0.75 4.49 4.62 3k4pB1 SER 140 HB2 0.19 0.16 -0.09 -0.04 3.95 4.17 3k4pB1 SER 140 HB3 0.06 -0.03 -0.06 -0.04 3.93 3.86 3k4pB1 SER 141 H 0.02 0.23 0.12 -0.55 8.46 8.29 3k4pB1 SER 141 HA -0.01 0.09 0.24 -0.75 4.49 4.06 3k4pB1 SER 141 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 3k4pB1 SER 141 HB3 -0.00 0.07 0.06 -0.04 3.93 4.02 3k4pB1 ARG 142 H -0.03 0.09 -0.25 -0.55 8.46 7.72 3k4pB1 ARG 142 HA -0.05 0.06 0.36 -0.75 4.34 3.95 3k4pB1 ARG 142 HB2 -0.22 0.06 0.04 -0.04 1.90 1.74 3k4pB1 ARG 142 HB3 -0.10 0.09 0.04 -0.04 1.80 1.80 3k4pB1 ARG 142 HG2 -0.09 -0.13 -0.02 -0.04 1.67 1.39 3k4pB1 ARG 142 HG3 -0.41 0.01 -0.13 -0.04 1.67 1.10 3k4pB1 ARG 142 HD2 -0.71 0.07 -0.06 -0.04 3.22 2.48 3k4pB1 ARG 142 HD3 -0.13 0.21 0.02 -0.04 3.22 3.28 3k4pB1 VAL 143 H -0.04 0.30 -0.27 -0.55 8.24 7.68 3k4pB1 VAL 143 HA 0.04 0.09 0.41 -0.75 4.13 3.92 3k4pB1 VAL 143 HB -0.04 0.04 0.06 -0.04 2.12 2.14 3k4pB1 VAL 143 HG13 0.02 0.02 -0.26 -0.04 0.97 0.70 3k4pB1 VAL 143 HG23 -0.23 -0.03 -0.13 -0.04 0.95 0.52 3k4pB1 ILE 144 H -0.04 0.32 0.08 -0.55 8.25 8.06 3k4pB1 ILE 144 HA -0.12 0.07 0.44 -0.75 4.18 3.82 3k4pB1 ILE 144 HB -0.04 0.03 0.10 -0.04 1.89 1.94 3k4pB1 ILE 144 HG12 -0.04 0.06 0.02 -0.04 1.49 1.49 3k4pB1 ILE 144 HG13 -0.02 0.01 0.12 -0.04 1.21 1.28 3k4pB1 ILE 144 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 3k4pB1 ILE 144 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3k4pB1 ALA 145 H -0.06 0.60 -0.10 -0.55 8.40 8.30 3k4pB1 ALA 145 HA -0.07 0.04 0.41 -0.75 4.34 3.98 3k4pB1 ALA 145 HB3 -0.04 0.00 0.07 -0.04 1.41 1.41 3k4pB1 SER 146 H -0.08 0.29 -0.43 -0.55 8.46 7.70 3k4pB1 SER 146 HA -0.04 0.00 0.42 -0.75 4.49 4.12 3k4pB1 SER 146 HB2 0.02 0.17 0.31 -0.04 3.95 4.40 3k4pB1 SER 146 HB3 0.08 0.06 0.07 -0.04 3.93 4.09 3k4pB1 GLY 147 H -0.41 0.67 0.06 -0.55 8.43 8.20 3k4pB1 GLY 147 HA2 -2.34 0.06 0.45 -0.51 4.01 1.67 3k4pB1 GLY 147 HA3 -0.97 0.05 0.27 -0.51 4.01 2.85 3k4pB1 LYS 148 H -0.23 0.50 -0.27 -0.55 8.42 7.87 3k4pB1 LYS 148 HA -0.11 0.02 0.31 -0.75 4.32 3.79 3k4pB1 LYS 148 HB2 -0.08 0.10 0.13 -0.04 1.87 1.97 3k4pB1 LYS 148 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.70 3k4pB1 LYS 148 HG2 -0.09 -0.03 -0.01 -0.04 1.46 1.30 3k4pB1 LYS 148 HG3 -0.13 0.08 0.02 -0.04 1.46 1.39 3k4pB1 LYS 148 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.50 3k4pB1 LYS 148 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.58 3k4pB1 LYS 148 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 3k4pB1 LYS 148 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.83 3k4pB1 LYS 149 H -0.07 0.45 -0.15 -0.55 8.42 8.09 3k4pB1 LYS 149 HA -0.01 0.03 0.61 -0.75 4.32 4.21 3k4pB1 LYS 149 HB2 -0.01 0.08 0.15 -0.04 1.87 2.06 3k4pB1 LYS 149 HB3 0.01 0.00 -0.04 -0.04 1.79 1.72 3k4pB1 LYS 149 HG2 -0.03 0.05 0.02 -0.04 1.46 1.46 3k4pB1 LYS 149 HG3 -0.02 -0.09 0.03 -0.04 1.46 1.33 3k4pB1 LYS 149 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 3k4pB1 LYS 149 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3k4pB1 LYS 149 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3k4pB1 LYS 149 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3k4pB1 PHE 150 H 0.08 0.48 -0.22 -0.55 8.34 8.13 3k4pB1 PHE 150 HA 0.07 0.32 0.76 -0.75 4.62 5.02 3k4pB1 PHE 150 HB2 0.16 -0.01 0.14 -0.04 3.15 3.39 3k4pB1 PHE 150 HB3 -0.07 0.16 0.23 -0.04 3.06 3.34 3k4pB1 PHE 150 HD2 0.12 0.02 -0.28 -0.04 7.28 7.10 3k4pB1 PHE 150 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.20 3k4pB1 PHE 150 HZ -0.52 0.01 -0.06 -0.04 7.32 6.71 3k4pB1 ILE 151 H 0.14 0.65 0.04 -0.55 8.25 8.53 3k4pB1 ILE 151 HA 0.18 0.03 0.37 -0.75 4.18 4.01 3k4pB1 ILE 151 HB -0.01 0.00 0.05 -0.04 1.89 1.89 3k4pB1 ILE 151 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.28 3k4pB1 ILE 151 HG13 0.02 0.07 -0.07 -0.04 1.21 1.20 3k4pB1 ILE 151 HG23 0.01 0.02 -0.21 -0.04 0.93 0.70 3k4pB1 ILE 151 HD13 -0.10 0.00 -0.39 -0.04 0.88 0.35 3k4pB1 GLU 152 H 0.04 0.42 -0.38 -0.55 8.60 8.13 3k4pB1 GLU 152 HA 0.02 0.02 0.46 -0.75 4.29 4.04 3k4pB1 GLU 152 HB2 0.00 0.25 0.24 -0.04 2.09 2.54 3k4pB1 GLU 152 HB3 0.00 0.09 0.11 -0.04 1.99 2.16 3k4pB1 GLU 152 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 3k4pB1 GLU 152 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 3k4pB1 GLY 153 H 0.01 0.47 -0.11 -0.55 8.43 8.25 3k4pB1 GLY 153 HA2 -0.03 -0.02 0.45 -0.51 4.01 3.90 3k4pB1 GLY 153 HA3 -0.04 0.17 0.41 -0.51 4.01 4.03 3k4pB1 PHE 154 H 0.05 0.61 -0.07 -0.55 8.34 8.39 3k4pB1 PHE 154 HA -0.05 0.08 0.36 -0.75 4.62 4.26 3k4pB1 PHE 154 HB2 -0.12 0.01 0.10 -0.04 3.15 3.10 3k4pB1 PHE 154 HB3 0.04 0.11 0.14 -0.04 3.06 3.32 3k4pB1 PHE 154 HD2 0.20 0.01 -0.15 -0.04 7.28 7.30 3k4pB1 PHE 154 HE2 0.27 0.02 -0.05 -0.04 7.38 7.58 3k4pB1 PHE 154 HZ 0.19 0.12 0.07 -0.04 7.32 7.66 3k4pB1 GLN 155 H 0.17 0.56 -0.24 -0.55 8.47 8.41 3k4pB1 GLN 155 HA 0.08 0.05 0.38 -0.75 4.36 4.12 3k4pB1 GLN 155 HB2 0.14 0.08 0.15 -0.04 2.15 2.48 3k4pB1 GLN 155 HB3 0.05 0.07 0.17 -0.04 2.02 2.27 3k4pB1 GLN 155 HG2 0.04 -0.03 0.03 -0.04 2.40 2.39 3k4pB1 GLN 155 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.25 3k4pB1 GLN 155 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 3k4pB1 GLN 155 HE22 -0.01 -0.07 0.03 -0.04 7.69 7.60 3k4pB1 SER 156 H -0.04 0.43 -0.17 -0.55 8.46 8.13 3k4pB1 SER 156 HA -0.07 0.00 0.41 -0.75 4.49 4.07 3k4pB1 SER 156 HB2 -0.07 0.10 0.12 -0.04 3.95 4.07 3k4pB1 SER 156 HB3 -0.07 -0.07 -0.03 -0.04 3.93 3.73 3k4pB1 THR 157 H -0.25 0.43 -0.30 -0.55 8.28 7.62 3k4pB1 THR 157 HA -0.22 0.02 0.59 -0.75 4.39 4.02 3k4pB1 THR 157 HB -0.70 0.14 0.12 -0.04 4.32 3.84 3k4pB1 THR 157 HG23 -0.13 -0.02 -0.04 -0.04 1.22 1.00 3k4pB1 LYS 158 H -0.71 0.57 -0.01 -0.55 8.42 7.71 3k4pB1 LYS 158 HA -0.79 0.01 0.39 -0.75 4.32 3.18 3k4pB1 LYS 158 HB2 -0.55 0.07 0.11 -0.04 1.87 1.46 3k4pB1 LYS 158 HB3 -0.17 0.02 0.12 -0.04 1.79 1.71 3k4pB1 LYS 158 HG2 -0.03 -0.05 -0.10 -0.04 1.46 1.23 3k4pB1 LYS 158 HG3 0.08 0.03 0.05 -0.04 1.46 1.59 3k4pB1 LYS 158 HD2 0.23 -0.01 -0.03 -0.04 1.69 1.85 3k4pB1 LYS 158 HD3 0.08 -0.09 -0.06 -0.04 1.68 1.58 3k4pB1 LYS 158 HE2 0.08 0.03 -0.06 -0.04 2.99 3.01 3k4pB1 LYS 158 HE3 0.17 0.15 -0.14 -0.04 2.99 3.13 3k4pB1 LEU 159 H -0.17 0.47 -0.17 -0.55 8.37 7.95 3k4pB1 LEU 159 HA -0.07 0.06 0.52 -0.75 4.35 4.11 3k4pB1 LEU 159 HB2 -0.08 0.09 0.07 -0.04 1.64 1.68 3k4pB1 LEU 159 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.44 3k4pB1 LEU 159 HG -0.04 0.09 0.04 -0.04 1.64 1.69 3k4pB1 LEU 159 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 3k4pB1 LEU 159 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3k4pB1 LYS 160 H -0.15 0.31 -0.40 -0.55 8.42 7.62 3k4pB1 LYS 160 HA -0.05 0.13 0.81 -0.75 4.32 4.45 3k4pB1 LYS 160 HB2 -0.09 0.07 0.15 -0.04 1.87 1.95 3k4pB1 LYS 160 HB3 -0.05 -0.10 0.20 -0.04 1.79 1.80 3k4pB1 LYS 160 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 3k4pB1 LYS 160 HG3 -0.07 0.13 0.01 -0.04 1.46 1.50 3k4pB1 LYS 160 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 3k4pB1 LYS 160 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 3k4pB1 LYS 160 HE2 -0.04 -0.09 -0.00 -0.04 2.99 2.81 3k4pB1 LYS 160 HE3 -0.06 0.12 0.00 -0.04 2.99 3.01 3k4pB1 ASP 161 H -0.09 0.40 -0.66 -0.55 8.40 7.50 3k4pB1 ASP 161 HA -0.01 0.11 0.64 -0.75 4.63 4.62 3k4pB1 ASP 161 HB2 0.01 0.06 -0.04 -0.04 2.71 2.69 3k4pB1 ASP 161 HB3 -0.01 0.23 0.19 -0.04 2.70 3.07 3k4pB1 PRO 162 HA -0.01 0.11 0.33 -0.51 4.44 4.36 3k4pB1 PRO 162 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 3k4pB1 PRO 162 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 3k4pB1 PRO 162 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 3k4pB1 PRO 162 HG3 -0.01 0.01 0.10 -0.04 2.03 2.08 3k4pB1 PRO 162 HD2 -0.00 0.04 0.24 -0.04 3.68 3.91 3k4pB1 PRO 162 HD3 -0.01 0.32 0.32 -0.04 3.65 4.23 3k4pB1 ARG 163 H 0.01 0.05 -0.28 -0.55 8.46 7.68 3k4pB1 ARG 163 HA -0.00 0.17 0.64 -0.75 4.34 4.39 3k4pB1 ARG 163 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.84 3k4pB1 ARG 163 HB3 -0.01 0.00 0.11 -0.04 1.80 1.86 3k4pB1 ARG 163 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 3k4pB1 ARG 163 HG3 -0.01 -0.10 -0.07 -0.04 1.67 1.45 3k4pB1 ARG 163 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 3k4pB1 ARG 163 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3k4pB1 ALA 164 H 0.01 0.39 -0.38 -0.55 8.40 7.87 3k4pB1 ALA 164 HA 0.04 0.03 0.44 -0.75 4.34 4.09 3k4pB1 ALA 164 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3k4pB1 GLN 165 H 0.03 0.47 0.19 -0.55 8.47 8.62 3k4pB1 GLN 165 HA 0.01 0.11 0.81 -0.75 4.36 4.54 3k4pB1 GLN 165 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 3k4pB1 GLN 165 HB3 0.02 -0.00 0.25 -0.04 2.02 2.26 3k4pB1 GLN 165 HG2 0.02 0.03 -0.17 -0.04 2.40 2.24 3k4pB1 GLN 165 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 3k4pB1 GLN 165 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 3k4pB1 GLN 165 HE22 0.01 0.03 -0.05 -0.04 7.69 7.65 3k4pB1 PRO 166 HA 0.01 0.08 0.35 -0.51 4.44 4.38 3k4pB1 PRO 166 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 3k4pB1 PRO 166 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 3k4pB1 PRO 166 HG2 0.00 -0.04 -0.02 -0.04 2.03 1.93 3k4pB1 PRO 166 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 3k4pB1 PRO 166 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 3k4pB1 PRO 166 HD3 0.01 0.52 0.24 -0.04 3.65 4.37 3k4pB1 GLY 167 H 0.01 0.11 0.12 -0.55 8.43 8.12 3k4pB1 GLY 167 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 3k4pB1 GLY 167 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 3k4pB1 GLN 168 H 0.03 0.11 -0.24 -0.55 8.47 7.82 3k4pB1 GLN 168 HA 0.02 0.08 0.68 -0.75 4.36 4.39 3k4pB1 GLN 168 HB2 0.05 0.05 -0.04 -0.04 2.15 2.17 3k4pB1 GLN 168 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 3k4pB1 GLN 168 HG2 0.02 -0.07 -0.02 -0.04 2.40 2.29 3k4pB1 GLN 168 HG3 0.03 0.15 -0.18 -0.04 2.39 2.35 3k4pB1 GLN 168 HE21 0.03 0.46 0.03 -0.04 6.97 7.45 3k4pB1 GLN 168 HE22 0.02 -0.10 0.02 -0.04 7.69 7.59 3k4pB1 SER 169 H 0.02 0.07 0.06 -0.55 8.46 8.07 3k4pB1 SER 169 HA 0.02 -0.01 0.44 -0.75 4.49 4.18 3k4pB1 SER 169 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 3k4pB1 SER 169 HB3 0.01 -0.05 0.09 -0.04 3.93 3.95 3k4pB1 SER 170 H 0.02 0.01 0.11 -0.55 8.46 8.05 3k4pB1 SER 170 HA 0.04 0.12 0.58 -0.75 4.49 4.46 3k4pB1 SER 170 HB2 0.00 -0.12 0.06 -0.04 3.95 3.85 3k4pB1 SER 170 HB3 0.00 0.21 -0.14 -0.04 3.93 3.96 3k4pB1 PRO 171 HA -0.05 0.16 0.75 -0.51 4.44 4.79 3k4pB1 PRO 171 HB2 -0.15 -0.03 -0.01 -0.04 2.28 2.04 3k4pB1 PRO 171 HB3 -0.16 0.09 0.14 -0.04 2.02 2.04 3k4pB1 PRO 171 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 3k4pB1 PRO 171 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 3k4pB1 PRO 171 HD2 0.06 0.00 0.24 -0.04 3.68 3.94 3k4pB1 PRO 171 HD3 0.11 0.23 0.13 -0.04 3.65 4.07 3k4pB1 LYS 172 H -0.09 0.31 0.12 -0.55 8.42 8.20 3k4pB1 LYS 172 HA -0.06 0.11 0.53 -0.75 4.32 4.14 3k4pB1 LYS 172 HB2 -0.05 -0.08 0.01 -0.04 1.87 1.70 3k4pB1 LYS 172 HB3 -0.04 0.07 -0.25 -0.04 1.79 1.53 3k4pB1 LYS 172 HG2 -0.05 0.07 -0.13 -0.04 1.46 1.30 3k4pB1 LYS 172 HG3 -0.09 -0.04 -0.47 -0.04 1.46 0.83 3k4pB1 LYS 172 HD2 -0.03 0.01 -0.15 -0.04 1.69 1.48 3k4pB1 LYS 172 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 3k4pB1 LYS 172 HE2 -0.01 0.06 -0.07 -0.04 2.99 2.94 3k4pB1 LYS 172 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 3k4pB1 ILE 173 H -0.09 0.12 0.02 -0.55 8.25 7.75 3k4pB1 ILE 173 HA -0.15 0.18 0.76 -0.75 4.18 4.22 3k4pB1 ILE 173 HB -0.09 -0.03 0.09 -0.04 1.89 1.82 3k4pB1 ILE 173 HG12 -0.18 0.07 -0.17 -0.04 1.49 1.17 3k4pB1 ILE 173 HG13 -0.14 -0.03 -0.12 -0.04 1.21 0.88 3k4pB1 ILE 173 HG23 -0.08 -0.03 -0.28 -0.04 0.93 0.49 3k4pB1 ILE 173 HD13 -0.15 -0.02 -0.02 -0.04 0.88 0.65 3k4pB1 ASP 174 H -0.30 0.57 0.33 -0.55 8.40 8.45 3k4pB1 ASP 174 HA -0.12 0.02 0.18 -0.75 4.63 3.96 3k4pB1 ASP 174 HB2 -1.00 0.09 0.18 -0.04 2.71 1.94 3k4pB1 ASP 174 HB3 -0.22 0.04 0.12 -0.04 2.70 2.60 3k4pB1 VAL 175 H -0.13 0.24 -0.17 -0.55 8.24 7.63 3k4pB1 VAL 175 HA 0.02 0.13 0.80 -0.75 4.13 4.32 3k4pB1 VAL 175 HB 0.03 -0.05 0.09 -0.04 2.12 2.15 3k4pB1 VAL 175 HG13 0.09 -0.04 -0.21 -0.04 0.97 0.78 3k4pB1 VAL 175 HG23 0.18 0.05 -0.13 -0.04 0.95 1.01 3k4pB1 VAL 176 H 0.01 0.21 0.08 -0.55 8.24 7.98 3k4pB1 VAL 176 HA 0.01 0.27 0.89 -0.75 4.13 4.53 3k4pB1 VAL 176 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 3k4pB1 VAL 176 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.73 3k4pB1 VAL 176 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3k4pB1 ILE 177 H 0.04 0.66 0.17 -0.55 8.25 8.58 3k4pB1 ILE 177 HA 0.05 0.15 0.84 -0.75 4.18 4.46 3k4pB1 ILE 177 HB 0.07 -0.10 0.05 -0.04 1.89 1.87 3k4pB1 ILE 177 HG12 0.08 0.07 -0.07 -0.04 1.49 1.53 3k4pB1 ILE 177 HG13 0.07 0.06 -0.10 -0.04 1.21 1.20 3k4pB1 ILE 177 HG23 0.06 0.01 -0.06 -0.04 0.93 0.90 3k4pB1 ILE 177 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.89 3k4pB1 SER 178 H 0.05 0.16 0.14 -0.55 8.46 8.27 3k4pB1 SER 178 HA 0.05 0.03 0.40 -0.75 4.49 4.22 3k4pB1 SER 178 HB2 0.04 0.09 0.12 -0.04 3.95 4.17 3k4pB1 SER 178 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 3k4pB1 GLU 179 H 0.06 0.14 0.26 -0.55 8.60 8.51 3k4pB1 GLU 179 HA 0.08 0.25 0.84 -0.75 4.29 4.71 3k4pB1 GLU 179 HB2 0.07 0.02 0.15 -0.04 2.09 2.29 3k4pB1 GLU 179 HB3 0.08 0.02 0.15 -0.04 1.99 2.19 3k4pB1 GLU 179 HG2 0.12 0.05 -0.05 -0.04 2.34 2.42 3k4pB1 GLU 179 HG3 0.10 -0.03 0.09 -0.04 2.34 2.46 3k4pB1 ALA 180 H 0.05 -0.04 -0.04 -0.55 8.40 7.83 3k4pB1 ALA 180 HA 0.05 0.07 0.42 -0.75 4.34 4.12 3k4pB1 ALA 180 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3k4pB1 SER 181 H 0.05 0.11 0.20 -0.55 8.46 8.27 3k4pB1 SER 181 HA 0.07 0.18 0.28 -0.75 4.49 4.26 3k4pB1 SER 181 HB2 0.06 0.08 0.09 -0.04 3.95 4.14 3k4pB1 SER 181 HB3 0.05 0.03 0.16 -0.04 3.93 4.13 3k4pB1 SER 182 H 0.06 -0.07 -0.53 -0.55 8.46 7.38 3k4pB1 SER 182 HA 0.09 0.27 0.82 -0.75 4.49 4.92 3k4pB1 SER 182 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 3k4pB1 SER 182 HB3 0.05 -0.02 -0.02 -0.04 3.93 3.90 3k4pB1 SER 183 H 0.07 0.73 -0.27 -0.55 8.46 8.44 3k4pB1 SER 183 HA 0.06 0.03 0.57 -0.75 4.49 4.40 3k4pB1 SER 183 HB2 0.06 -0.20 -0.07 -0.04 3.95 3.70 3k4pB1 SER 183 HB3 0.07 0.20 -0.13 -0.04 3.93 4.03 3k4pB1 ASN 184 H 0.06 0.13 0.10 -0.55 8.53 8.27 3k4pB1 ASN 184 HA 0.08 0.03 0.55 -0.75 4.76 4.66 3k4pB1 ASN 184 HB2 0.02 -0.17 -0.01 -0.04 2.88 2.67 3k4pB1 ASN 184 HB3 -0.03 0.13 -0.53 -0.04 2.79 2.32 3k4pB1 ASN 184 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 3k4pB1 ASN 184 HD22 0.05 0.01 -0.02 -0.04 7.74 7.75 3k4pB1 ASN 185 H 0.08 0.17 0.19 -0.55 8.53 8.43 3k4pB1 ASN 185 HA 0.05 0.07 0.81 -0.75 4.76 4.94 3k4pB1 ASN 185 HB2 0.08 0.29 -0.10 -0.04 2.88 3.11 3k4pB1 ASN 185 HB3 0.09 0.03 0.06 -0.04 2.79 2.94 3k4pB1 ASN 185 HD21 0.10 -0.15 -0.10 -0.04 7.03 6.84 3k4pB1 ASN 185 HD22 0.09 0.19 -0.15 -0.04 7.74 7.83 3k4pB1 THR 186 H 0.05 0.19 0.02 -0.55 8.28 7.99 3k4pB1 THR 186 HA 0.03 0.13 0.24 -0.75 4.39 4.03 3k4pB1 THR 186 HB 0.12 -0.08 -0.16 -0.04 4.32 4.16 3k4pB1 THR 186 HG23 -0.07 -0.00 -0.35 -0.04 1.22 0.76 3k4pB1 LEU 187 H 0.08 0.02 -0.35 -0.55 8.37 7.57 3k4pB1 LEU 187 HA -0.07 0.17 0.39 -0.75 4.35 4.09 3k4pB1 LEU 187 HB2 0.06 -0.03 -0.04 -0.04 1.64 1.59 3k4pB1 LEU 187 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 3k4pB1 LEU 187 HG 0.10 -0.08 -0.08 -0.04 1.64 1.54 3k4pB1 LEU 187 HD13 0.07 0.05 -0.14 -0.04 0.93 0.86 3k4pB1 LEU 187 HD23 0.11 0.03 -0.17 -0.04 0.89 0.82 3k4pB1 ASP 188 H 0.08 0.13 -0.51 -0.55 8.40 7.55 3k4pB1 ASP 188 HA 0.07 0.10 0.42 -0.75 4.63 4.46 3k4pB1 ASP 188 HB2 0.15 0.00 -0.06 -0.04 2.71 2.76 3k4pB1 ASP 188 HB3 0.16 -0.05 0.00 -0.04 2.70 2.78 3k4pB1 PRO 189 HA 0.14 0.08 0.46 -0.51 4.44 4.60 3k4pB1 PRO 189 HB2 0.27 -0.05 0.08 -0.04 2.28 2.54 3k4pB1 PRO 189 HB3 0.23 -0.06 0.17 -0.04 2.02 2.31 3k4pB1 PRO 189 HG2 0.13 0.24 0.25 -0.04 2.03 2.62 3k4pB1 PRO 189 HG3 0.08 -0.01 0.17 -0.04 2.03 2.22 3k4pB1 PRO 189 HD2 0.08 0.06 0.14 -0.04 3.68 3.92 3k4pB1 PRO 189 HD3 0.07 0.15 -0.05 -0.04 3.65 3.78 3k4pB1 GLY 190 H 0.18 0.13 0.26 -0.55 8.43 8.46 3k4pB1 GLY 190 HA2 0.16 0.20 0.93 -0.51 4.01 4.80 3k4pB1 GLY 190 HA3 0.13 0.09 0.34 -0.51 4.01 4.05 3k4pB1 THR 191 H 0.28 -0.01 0.08 -0.55 8.28 8.09 3k4pB1 THR 191 HA 0.16 0.36 0.83 -0.75 4.39 4.99 3k4pB1 THR 191 HB 0.39 0.01 0.04 -0.04 4.32 4.71 3k4pB1 THR 191 HG23 0.19 0.03 -0.15 -0.04 1.22 1.25 3k4pB1 CYS 192 H 0.07 0.06 -0.13 -0.55 8.50 7.95 3k4pB1 CYS 192 HA -0.72 0.12 0.60 -0.75 4.58 3.82 3k4pB1 CYS 192 HB2 -0.89 0.02 0.07 -0.04 2.97 2.12 3k4pB1 CYS 192 HB3 -0.15 0.02 0.14 -0.04 2.97 2.94 3k4pB1 THR 193 H -0.29 0.34 0.28 -0.55 8.28 8.06 3k4pB1 THR 193 HA -0.05 0.03 0.22 -0.75 4.39 3.83 3k4pB1 THR 193 HB -0.09 0.18 0.19 -0.04 4.32 4.55 3k4pB1 THR 193 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 3k4pB1 VAL 194 H -0.30 0.38 -0.00 -0.55 8.24 7.77 3k4pB1 VAL 194 HA -0.10 0.08 0.42 -0.75 4.13 3.77 3k4pB1 VAL 194 HB -0.20 -0.03 0.09 -0.04 2.12 1.94 3k4pB1 VAL 194 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.75 3k4pB1 VAL 194 HG23 -0.12 0.08 -0.17 -0.04 0.95 0.69 3k4pB1 PHE 195 H -0.07 0.11 -0.19 -0.55 8.34 7.64 3k4pB1 PHE 195 HA -0.13 -0.00 0.38 -0.75 4.62 4.11 3k4pB1 PHE 195 HB2 -0.17 -0.06 0.03 -0.04 3.15 2.91 3k4pB1 PHE 195 HB3 -0.18 0.06 0.09 -0.04 3.06 2.99 3k4pB1 PHE 195 HD2 -0.08 -0.08 -0.15 -0.04 7.28 6.94 3k4pB1 PHE 195 HE2 -0.07 0.11 -0.00 -0.04 7.38 7.38 3k4pB1 PHE 195 HZ -0.54 -0.03 -0.03 -0.04 7.32 6.68 3k4pB1 GLU 196 H -0.03 0.54 -0.13 -0.55 8.60 8.43 3k4pB1 GLU 196 HA -0.24 0.01 0.40 -0.75 4.29 3.71 3k4pB1 GLU 196 HB2 -0.03 0.09 0.01 -0.04 2.09 2.12 3k4pB1 GLU 196 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 3k4pB1 GLU 196 HG2 0.10 -0.02 -0.24 -0.04 2.34 2.13 3k4pB1 GLU 196 HG3 0.06 0.10 -0.08 -0.04 2.34 2.37 3k4pB1 ASP 197 H -0.15 0.29 -0.54 -0.55 8.40 7.46 3k4pB1 ASP 197 HA -0.10 0.06 0.59 -0.75 4.63 4.43 3k4pB1 ASP 197 HB2 -0.09 0.17 0.13 -0.04 2.71 2.88 3k4pB1 ASP 197 HB3 -0.07 -0.11 0.03 -0.04 2.70 2.51 3k4pB1 SER 198 H -0.25 0.27 -0.10 -0.55 8.46 7.83 3k4pB1 SER 198 HA -0.12 -0.06 0.39 -0.75 4.49 3.95 3k4pB1 SER 198 HB2 -0.18 0.02 0.18 -0.04 3.95 3.93 3k4pB1 SER 198 HB3 -0.41 0.20 0.16 -0.04 3.93 3.83 3k4pB1 GLU 199 H -0.09 0.08 0.22 -0.55 8.60 8.27 3k4pB1 GLU 199 HA -0.08 0.19 0.87 -0.75 4.29 4.51 3k4pB1 GLU 199 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 3k4pB1 GLU 199 HB3 -0.05 -0.09 0.18 -0.04 1.99 2.00 3k4pB1 GLU 199 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.24 3k4pB1 GLU 199 HG3 -0.07 0.27 -0.20 -0.04 2.34 2.30 3k4pB1 LEU 200 H -0.08 0.14 0.08 -0.55 8.37 7.97 3k4pB1 LEU 200 HA -0.06 0.06 0.51 -0.75 4.35 4.12 3k4pB1 LEU 200 HB2 -0.04 -0.01 0.17 -0.04 1.64 1.72 3k4pB1 LEU 200 HB3 -0.03 0.09 0.15 -0.04 1.64 1.80 3k4pB1 LEU 200 HG 0.01 0.02 -0.14 -0.04 1.64 1.49 3k4pB1 LEU 200 HD13 -0.11 -0.02 0.06 -0.04 0.93 0.82 3k4pB1 LEU 200 HD23 0.04 0.04 0.12 -0.04 0.89 1.04 3k4pB1 ALA 201 H -0.05 0.20 -0.21 -0.55 8.40 7.80 3k4pB1 ALA 201 HA 0.05 0.07 0.28 -0.75 4.34 3.99 3k4pB1 ALA 201 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 3k4pB1 ASP 202 H -0.02 0.16 -0.23 -0.55 8.40 7.77 3k4pB1 ASP 202 HA 0.01 0.00 0.46 -0.75 4.63 4.35 3k4pB1 ASP 202 HB2 -0.02 0.20 0.12 -0.04 2.71 2.96 3k4pB1 ASP 202 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 3k4pB1 THR 203 H -0.03 0.44 -0.20 -0.55 8.28 7.93 3k4pB1 THR 203 HA -0.02 0.01 0.46 -0.75 4.39 4.08 3k4pB1 THR 203 HB -0.06 0.12 0.22 -0.04 4.32 4.56 3k4pB1 THR 203 HG23 -0.04 -0.01 -0.00 -0.04 1.22 1.13 3k4pB1 VAL 204 H -0.06 0.55 -0.03 -0.55 8.24 8.15 3k4pB1 VAL 204 HA -0.04 0.01 0.35 -0.75 4.13 3.69 3k4pB1 VAL 204 HB -0.02 0.08 0.00 -0.04 2.12 2.15 3k4pB1 VAL 204 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 3k4pB1 VAL 204 HG23 -0.42 0.07 0.02 -0.04 0.95 0.58 3k4pB1 GLU 205 H 0.03 0.51 -0.27 -0.55 8.60 8.32 3k4pB1 GLU 205 HA 0.11 0.00 0.41 -0.75 4.29 4.07 3k4pB1 GLU 205 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 3k4pB1 GLU 205 HB3 0.04 0.06 0.17 -0.04 1.99 2.22 3k4pB1 GLU 205 HG2 0.06 -0.01 -0.24 -0.04 2.34 2.11 3k4pB1 GLU 205 HG3 0.09 -0.04 0.00 -0.04 2.34 2.36 3k4pB1 ALA 206 H 0.03 0.76 -0.03 -0.55 8.40 8.62 3k4pB1 ALA 206 HA 0.01 -0.06 0.38 -0.75 4.34 3.92 3k4pB1 ALA 206 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3k4pB1 ASN 207 H 0.03 0.74 0.03 -0.55 8.53 8.78 3k4pB1 ASN 207 HA 0.02 -0.01 0.36 -0.75 4.76 4.38 3k4pB1 ASN 207 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 3k4pB1 ASN 207 HB3 0.04 -0.01 0.02 -0.04 2.79 2.80 3k4pB1 ASN 207 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.93 3k4pB1 ASN 207 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.65 3k4pB1 PHE 208 H 0.22 0.56 -0.17 -0.55 8.34 8.39 3k4pB1 PHE 208 HA 0.10 0.12 0.49 -0.75 4.62 4.57 3k4pB1 PHE 208 HB2 0.10 0.19 0.14 -0.04 3.15 3.54 3k4pB1 PHE 208 HB3 0.12 0.03 0.13 -0.04 3.06 3.29 3k4pB1 PHE 208 HD2 0.21 0.09 -0.19 -0.04 7.28 7.35 3k4pB1 PHE 208 HE2 -0.02 -0.04 -0.28 -0.04 7.38 7.00 3k4pB1 PHE 208 HZ -0.07 -0.09 -0.09 -0.04 7.32 7.04 3k4pB1 THR 209 H 0.13 0.57 -0.09 -0.55 8.28 8.34 3k4pB1 THR 209 HA -0.16 0.02 0.57 -0.75 4.39 4.07 3k4pB1 THR 209 HB -0.21 -0.16 0.13 -0.04 4.32 4.05 3k4pB1 THR 209 HG23 0.10 0.06 0.06 -0.04 1.22 1.39 3k4pB1 ALA 210 H -0.04 0.46 -0.42 -0.55 8.40 7.85 3k4pB1 ALA 210 HA -0.11 -0.03 0.58 -0.75 4.34 4.03 3k4pB1 ALA 210 HB3 -0.04 0.06 0.12 -0.04 1.41 1.51 3k4pB1 THR 211 H -0.14 0.35 -0.40 -0.55 8.28 7.54 3k4pB1 THR 211 HA -0.06 0.15 0.67 -0.75 4.39 4.40 3k4pB1 THR 211 HB -0.07 -0.04 0.18 -0.04 4.32 4.35 3k4pB1 THR 211 HG23 -0.01 0.04 0.10 -0.04 1.22 1.31 3k4pB1 PHE 212 H -0.24 0.07 -0.22 -0.55 8.34 7.40 3k4pB1 PHE 212 HA -0.11 0.17 0.85 -0.75 4.62 4.79 3k4pB1 PHE 212 HB2 -0.11 -0.04 0.09 -0.04 3.15 3.04 3k4pB1 PHE 212 HB3 -0.30 0.08 -0.24 -0.04 3.06 2.55 3k4pB1 PHE 212 HD2 -0.41 0.10 -0.07 -0.04 7.28 6.86 3k4pB1 PHE 212 HE2 0.04 0.01 -0.10 -0.04 7.38 7.30 3k4pB1 PHE 212 HZ 0.12 -0.01 -0.11 -0.04 7.32 7.28 3k4pB1 VAL 213 H -0.77 0.37 0.21 -0.55 8.24 7.50 3k4pB1 VAL 213 HA -0.41 0.07 0.66 -0.75 4.13 3.70 3k4pB1 VAL 213 HB -0.42 0.28 0.26 -0.04 2.12 2.20 3k4pB1 VAL 213 HG13 -0.19 -0.00 0.01 -0.04 0.97 0.75 3k4pB1 VAL 213 HG23 -1.03 -0.01 0.08 -0.04 0.95 -0.05 3k4pB1 PRO 214 HA -0.07 0.01 0.43 -0.51 4.44 4.31 3k4pB1 PRO 214 HB2 -0.05 0.05 -0.03 -0.04 2.28 2.21 3k4pB1 PRO 214 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 3k4pB1 PRO 214 HG2 -0.08 0.30 0.07 -0.04 2.03 2.29 3k4pB1 PRO 214 HG3 -0.09 -0.01 0.11 -0.04 2.03 2.00 3k4pB1 PRO 214 HD2 -0.16 0.04 -0.20 -0.04 3.68 3.31 3k4pB1 PRO 214 HD3 -0.21 0.26 0.25 -0.04 3.65 3.90 3k4pB1 SER 215 H -0.04 0.26 -0.33 -0.55 8.46 7.80 3k4pB1 SER 215 HA -0.01 0.05 0.38 -0.75 4.49 4.16 3k4pB1 SER 215 HB2 0.03 0.10 -0.02 -0.04 3.95 4.01 3k4pB1 SER 215 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 3k4pB1 ILE 216 H -0.02 0.35 -0.33 -0.55 8.25 7.70 3k4pB1 ILE 216 HA 0.06 0.08 0.58 -0.75 4.18 4.14 3k4pB1 ILE 216 HB 0.01 0.10 0.21 -0.04 1.89 2.17 3k4pB1 ILE 216 HG12 0.12 -0.05 0.04 -0.04 1.49 1.56 3k4pB1 ILE 216 HG13 0.07 0.07 0.08 -0.04 1.21 1.38 3k4pB1 ILE 216 HG23 0.25 -0.00 -0.04 -0.04 0.93 1.09 3k4pB1 ILE 216 HD13 0.09 -0.03 0.00 -0.04 0.88 0.91 3k4pB1 ARG 217 H -0.02 0.57 0.07 -0.55 8.46 8.52 3k4pB1 ARG 217 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 3k4pB1 ARG 217 HB2 -0.04 -0.06 -0.02 -0.04 1.90 1.74 3k4pB1 ARG 217 HB3 -0.04 0.13 0.13 -0.04 1.80 1.98 3k4pB1 ARG 217 HG2 -0.02 -0.01 -0.16 -0.04 1.67 1.44 3k4pB1 ARG 217 HG3 -0.02 -0.08 -0.16 -0.04 1.67 1.37 3k4pB1 ARG 217 HD2 -0.03 0.05 0.02 -0.04 3.22 3.22 3k4pB1 ARG 217 HD3 -0.04 -0.11 -0.07 -0.04 3.22 2.95 3k4pB1 GLN 218 H -0.01 0.52 -0.26 -0.55 8.47 8.18 3k4pB1 GLN 218 HA -0.02 0.02 0.32 -0.75 4.36 3.93 3k4pB1 GLN 218 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 3k4pB1 GLN 218 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 3k4pB1 GLN 218 HG2 -0.01 0.00 -0.06 -0.04 2.40 2.29 3k4pB1 GLN 218 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.35 3k4pB1 GLN 218 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3k4pB1 GLN 218 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 3k4pB1 ARG 219 H 0.01 0.38 -0.11 -0.55 8.46 8.19 3k4pB1 ARG 219 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 3k4pB1 ARG 219 HB2 0.02 0.04 0.20 -0.04 1.90 2.13 3k4pB1 ARG 219 HB3 0.04 0.10 0.20 -0.04 1.80 2.10 3k4pB1 ARG 219 HG2 0.06 -0.01 -0.10 -0.04 1.67 1.58 3k4pB1 ARG 219 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 3k4pB1 ARG 219 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.20 3k4pB1 ARG 219 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 3k4pB1 LEU 220 H 0.03 0.68 -0.15 -0.55 8.37 8.38 3k4pB1 LEU 220 HA 0.02 0.01 0.43 -0.75 4.35 4.06 3k4pB1 LEU 220 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 3k4pB1 LEU 220 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 3k4pB1 LEU 220 HG 0.10 0.11 -0.03 -0.04 1.64 1.77 3k4pB1 LEU 220 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.96 3k4pB1 LEU 220 HD23 0.09 0.01 -0.02 -0.04 0.89 0.92 3k4pB1 GLU 221 H -0.02 0.60 -0.06 -0.55 8.60 8.57 3k4pB1 GLU 221 HA -0.07 0.11 0.62 -0.75 4.29 4.20 3k4pB1 GLU 221 HB2 -0.03 0.08 0.18 -0.04 2.09 2.28 3k4pB1 GLU 221 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 3k4pB1 GLU 221 HG2 -0.03 0.27 0.06 -0.04 2.34 2.60 3k4pB1 GLU 221 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 3k4pB1 ASN 222 H -0.05 0.63 -0.08 -0.55 8.53 8.49 3k4pB1 ASN 222 HA -0.06 -0.01 0.42 -0.75 4.76 4.35 3k4pB1 ASN 222 HB2 -0.03 0.15 0.17 -0.04 2.88 3.13 3k4pB1 ASN 222 HB3 -0.04 0.00 -0.01 -0.04 2.79 2.70 3k4pB1 ASN 222 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 3k4pB1 ASN 222 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.72 3k4pB1 ASP 223 H -0.14 0.43 -0.15 -0.55 8.40 8.00 3k4pB1 ASP 223 HA -0.18 0.02 0.51 -0.75 4.63 4.23 3k4pB1 ASP 223 HB2 -0.42 0.07 0.12 -0.04 2.71 2.43 3k4pB1 ASP 223 HB3 -0.73 -0.07 0.05 -0.04 2.70 1.91 3k4pB1 LEU 224 H -0.26 0.37 -0.33 -0.55 8.37 7.61 3k4pB1 LEU 224 HA -0.39 0.19 0.93 -0.75 4.35 4.33 3k4pB1 LEU 224 HB2 -0.21 0.19 0.24 -0.04 1.64 1.81 3k4pB1 LEU 224 HB3 -0.24 -0.06 0.09 -0.04 1.64 1.39 3k4pB1 LEU 224 HG -0.80 -0.04 -0.17 -0.04 1.64 0.59 3k4pB1 LEU 224 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3k4pB1 LEU 224 HD23 -0.23 0.03 -0.05 -0.04 0.89 0.60 3k4pB1 SER 225 H -0.21 0.19 -0.08 -0.55 8.46 7.81 3k4pB1 SER 225 HA -0.11 0.12 0.44 -0.75 4.49 4.18 3k4pB1 SER 225 HB2 -0.14 -0.12 0.19 -0.04 3.95 3.84 3k4pB1 SER 225 HB3 -0.10 0.02 0.01 -0.04 3.93 3.83 3k4pB1 GLY 226 H -0.08 0.18 0.26 -0.55 8.43 8.24 3k4pB1 GLY 226 HA2 -0.05 -0.06 0.29 -0.51 4.01 3.68 3k4pB1 GLY 226 HA3 -0.07 0.36 0.79 -0.51 4.01 4.58 3k4pB1 VAL 227 H -0.08 0.34 0.16 -0.55 8.24 8.11 3k4pB1 VAL 227 HA -0.03 0.11 0.66 -0.75 4.13 4.12 3k4pB1 VAL 227 HB -0.09 0.42 0.18 -0.04 2.12 2.59 3k4pB1 VAL 227 HG13 -0.02 -0.06 -0.26 -0.04 0.97 0.60 3k4pB1 VAL 227 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.75 3k4pB1 THR 228 H -0.01 0.25 0.12 -0.55 8.28 8.09 3k4pB1 THR 228 HA -0.02 0.16 0.90 -0.75 4.39 4.67 3k4pB1 THR 228 HB -0.02 0.00 0.04 -0.04 4.32 4.30 3k4pB1 THR 228 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.95 3k4pB1 LEU 229 H -0.02 0.22 0.10 -0.55 8.37 8.13 3k4pB1 LEU 229 HA -0.00 0.16 0.81 -0.75 4.35 4.56 3k4pB1 LEU 229 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.61 3k4pB1 LEU 229 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.48 3k4pB1 LEU 229 HG 0.01 -0.00 -0.38 -0.04 1.64 1.22 3k4pB1 LEU 229 HD13 0.04 0.02 -0.17 -0.04 0.93 0.78 3k4pB1 LEU 229 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 3k4pB1 THR 230 H -0.03 0.12 0.17 -0.55 8.28 7.99 3k4pB1 THR 230 HA -0.04 0.29 0.91 -0.75 4.39 4.80 3k4pB1 THR 230 HB -0.06 -0.01 0.15 -0.04 4.32 4.36 3k4pB1 THR 230 HG23 -0.03 0.06 0.02 -0.04 1.22 1.23 3k4pB1 ASP 231 H -0.07 0.26 0.13 -0.55 8.40 8.17 3k4pB1 ASP 231 HA -0.10 0.08 0.35 -0.75 4.63 4.20 3k4pB1 ASP 231 HB2 -0.09 0.00 0.10 -0.04 2.71 2.68 3k4pB1 ASP 231 HB3 -0.14 0.06 0.04 -0.04 2.70 2.61 3k4pB1 THR 232 H -0.13 0.06 -0.36 -0.55 8.28 7.31 3k4pB1 THR 232 HA -0.20 0.11 0.31 -0.75 4.39 3.86 3k4pB1 THR 232 HB -0.19 -0.02 0.07 -0.04 4.32 4.14 3k4pB1 THR 232 HG23 -0.44 0.02 -0.09 -0.04 1.22 0.67 3k4pB1 GLU 233 H -0.20 0.06 -0.16 -0.55 8.60 7.76 3k4pB1 GLU 233 HA -0.35 0.04 0.33 -0.75 4.29 3.55 3k4pB1 GLU 233 HB2 -0.05 0.00 0.19 -0.04 2.09 2.19 3k4pB1 GLU 233 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 3k4pB1 GLU 233 HG2 0.09 0.06 0.04 -0.04 2.34 2.49 3k4pB1 GLU 233 HG3 -0.10 -0.09 0.04 -0.04 2.34 2.16 3k4pB1 VAL 234 H -0.09 0.37 -0.42 -0.55 8.24 7.55 3k4pB1 VAL 234 HA 0.08 0.05 0.30 -0.75 4.13 3.80 3k4pB1 VAL 234 HB -0.07 0.14 0.11 -0.04 2.12 2.26 3k4pB1 VAL 234 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3k4pB1 VAL 234 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3k4pB1 THR 235 H -0.09 0.44 -0.09 -0.55 8.28 7.99 3k4pB1 THR 235 HA 0.04 0.02 0.39 -0.75 4.39 4.09 3k4pB1 THR 235 HB 0.25 -0.05 0.11 -0.04 4.32 4.58 3k4pB1 THR 235 HG23 0.00 0.05 0.06 -0.04 1.22 1.30 3k4pB1 TYR 236 H -0.00 0.40 -0.35 -0.55 8.29 7.78 3k4pB1 TYR 236 HA 0.22 -0.03 0.46 -0.75 4.56 4.46 3k4pB1 TYR 236 HB2 0.12 0.19 0.15 -0.04 3.06 3.49 3k4pB1 TYR 236 HB3 0.32 -0.05 -0.01 -0.04 2.98 3.20 3k4pB1 TYR 236 HD2 0.18 -0.00 -0.11 -0.04 7.15 7.18 3k4pB1 TYR 236 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 3k4pB1 LEU 237 H 0.15 0.49 -0.01 -0.55 8.37 8.45 3k4pB1 LEU 237 HA -0.12 -0.02 0.42 -0.75 4.35 3.87 3k4pB1 LEU 237 HB2 0.37 0.11 0.08 -0.04 1.64 2.16 3k4pB1 LEU 237 HB3 0.45 -0.01 -0.00 -0.04 1.64 2.04 3k4pB1 LEU 237 HG 0.17 0.05 0.04 -0.04 1.64 1.87 3k4pB1 LEU 237 HD13 0.23 -0.00 -0.06 -0.04 0.93 1.07 3k4pB1 LEU 237 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.03 3k4pB1 MET 238 H -0.10 0.45 -0.29 -0.55 8.47 7.98 3k4pB1 MET 238 HA -0.29 0.06 0.52 -0.75 4.52 4.05 3k4pB1 MET 238 HB2 -0.15 0.09 0.16 -0.04 2.15 2.22 3k4pB1 MET 238 HB3 -0.81 -0.04 0.00 -0.04 2.03 1.14 3k4pB1 MET 238 HG2 -2.60 -0.01 -0.08 -0.04 2.63 -0.09 3k4pB1 MET 238 HG3 -0.98 0.14 -0.05 -0.04 2.56 1.63 3k4pB1 MET 238 HE3 -1.08 0.02 -0.11 -0.04 2.10 0.89 3k4pB1 ASP 239 H 0.11 0.73 0.04 -0.55 8.40 8.73 3k4pB1 ASP 239 HA 0.15 -0.01 0.35 -0.75 4.63 4.36 3k4pB1 ASP 239 HB2 0.05 0.16 0.22 -0.04 2.71 3.10 3k4pB1 ASP 239 HB3 0.21 -0.10 0.03 -0.04 2.70 2.81 3k4pB1 MET 240 H -0.34 0.63 -0.23 -0.55 8.47 7.99 3k4pB1 MET 240 HA -0.34 -0.08 0.34 -0.75 4.52 3.70 3k4pB1 MET 240 HB2 -0.96 0.23 0.11 -0.04 2.15 1.48 3k4pB1 MET 240 HB3 -1.57 -0.10 -0.00 -0.04 2.03 0.33 3k4pB1 MET 240 HG2 -0.81 0.12 -0.02 -0.04 2.63 1.89 3k4pB1 MET 240 HG3 -0.78 0.02 -0.02 -0.04 2.56 1.73 3k4pB1 MET 240 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 3k4pB1 CYS 241 H -0.14 0.61 -0.47 -0.55 8.50 7.95 3k4pB1 CYS 241 HA -0.00 -0.11 0.35 -0.75 4.58 4.06 3k4pB1 CYS 241 HB2 0.39 -0.06 -0.28 -0.04 2.97 2.98 3k4pB1 CYS 241 HB3 0.18 0.38 0.07 -0.04 2.97 3.56 3k4pB1 SER 242 H -0.73 0.41 -0.11 -0.55 8.46 7.49 3k4pB1 SER 242 HA -2.31 0.10 0.67 -0.75 4.49 2.20 3k4pB1 SER 242 HB2 -1.19 -0.02 0.09 -0.04 3.95 2.79 3k4pB1 SER 242 HB3 -0.82 0.04 0.20 -0.04 3.93 3.31 3k4pB1 PHE 243 H -0.29 0.39 0.00 -0.55 8.34 7.88 3k4pB1 PHE 243 HA -0.11 0.08 0.20 -0.75 4.62 4.03 3k4pB1 PHE 243 HB2 -0.21 0.02 0.08 -0.04 3.15 2.99 3k4pB1 PHE 243 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.91 3k4pB1 PHE 243 HD2 -0.15 0.06 -0.09 -0.04 7.28 7.07 3k4pB1 PHE 243 HE2 -0.17 0.11 -0.13 -0.04 7.38 7.15 3k4pB1 PHE 243 HZ -0.16 -0.05 -0.05 -0.04 7.32 7.02 3k4pB1 ASP 244 H -0.04 0.77 -0.05 -0.55 8.40 8.53 3k4pB1 ASP 244 HA 0.12 0.01 0.47 -0.75 4.63 4.47 3k4pB1 ASP 244 HB2 0.21 0.03 0.11 -0.04 2.71 3.02 3k4pB1 ASP 244 HB3 0.18 -0.02 0.03 -0.04 2.70 2.85 3k4pB1 THR 245 H -0.14 0.28 -0.55 -0.55 8.28 7.33 3k4pB1 THR 245 HA 0.00 0.09 0.64 -0.75 4.39 4.37 3k4pB1 THR 245 HB -0.09 0.16 0.27 -0.04 4.32 4.61 3k4pB1 THR 245 HG23 0.20 0.04 0.01 -0.04 1.22 1.43 3k4pB1 ILE 246 H -0.13 0.58 0.06 -0.55 8.25 8.21 3k4pB1 ILE 246 HA -0.28 0.12 0.32 -0.75 4.18 3.60 3k4pB1 ILE 246 HB -0.63 -0.08 0.13 -0.04 1.89 1.26 3k4pB1 ILE 246 HG12 -0.15 0.26 -0.01 -0.04 1.49 1.55 3k4pB1 ILE 246 HG13 -0.10 -0.08 -0.17 -0.04 1.21 0.81 3k4pB1 ILE 246 HG23 -0.18 0.04 0.04 -0.04 0.93 0.79 3k4pB1 ILE 246 HD13 0.20 -0.01 -0.02 -0.04 0.88 1.01 3k4pB1 SER 247 H -0.00 0.21 -0.61 -0.55 8.46 7.51 3k4pB1 SER 247 HA -0.00 0.05 0.77 -0.75 4.49 4.55 3k4pB1 SER 247 HB2 0.11 0.11 0.04 -0.04 3.95 4.17 3k4pB1 SER 247 HB3 0.25 -0.15 0.05 -0.04 3.93 4.05 3k4pB1 THR 248 H 0.02 0.29 -0.10 -0.55 8.28 7.94 3k4pB1 THR 248 HA 0.06 0.29 1.10 -0.75 4.39 5.09 3k4pB1 THR 248 HB 0.04 0.05 0.03 -0.04 4.32 4.40 3k4pB1 THR 248 HG23 0.04 0.03 0.02 -0.04 1.22 1.27 3k4pB1 SER 249 H 0.04 0.18 0.15 -0.55 8.46 8.30 3k4pB1 SER 249 HA 0.06 0.08 0.46 -0.75 4.49 4.33 3k4pB1 SER 249 HB2 0.04 0.04 0.16 -0.04 3.95 4.14 3k4pB1 SER 249 HB3 0.03 -0.03 0.14 -0.04 3.93 4.04 3k4pB1 THR 250 H 0.04 0.08 -0.29 -0.55 8.28 7.56 3k4pB1 THR 250 HA 0.07 0.07 0.10 -0.75 4.39 3.87 3k4pB1 THR 250 HB 0.06 0.00 0.19 -0.04 4.32 4.52 3k4pB1 THR 250 HG23 0.04 0.00 -0.01 -0.04 1.22 1.20 3k4pB1 VAL 251 H 0.05 0.43 -0.54 -0.55 8.24 7.64 3k4pB1 VAL 251 HA 0.03 0.20 0.19 -0.75 4.13 3.79 3k4pB1 VAL 251 HB 0.09 -0.01 -0.18 -0.04 2.12 1.98 3k4pB1 VAL 251 HG13 -0.78 -0.03 -0.01 -0.04 0.97 0.11 3k4pB1 VAL 251 HG23 0.12 0.06 0.04 -0.04 0.95 1.13 3k4pB1 ASP 252 H 0.13 0.12 -0.21 -0.55 8.40 7.89 3k4pB1 ASP 252 HA 0.09 0.10 0.52 -0.75 4.63 4.58 3k4pB1 ASP 252 HB2 0.09 0.01 0.05 -0.04 2.71 2.82 3k4pB1 ASP 252 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 3k4pB1 THR 253 H 0.14 0.19 -0.22 -0.55 8.28 7.84 3k4pB1 THR 253 HA 0.11 0.19 0.78 -0.75 4.39 4.71 3k4pB1 THR 253 HB 0.08 -0.00 -0.04 -0.04 4.32 4.31 3k4pB1 THR 253 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 3k4pB1 LYS 254 H 0.16 0.50 0.11 -0.55 8.42 8.64 3k4pB1 LYS 254 HA 0.05 0.13 0.93 -0.75 4.32 4.67 3k4pB1 LEU 255 H -0.78 0.10 0.06 -0.55 8.37 7.21 3k4pB1 LEU 255 HA -0.35 0.11 0.68 -0.75 4.35 4.03 3k4pB1 LEU 255 HB2 -1.47 -0.02 0.08 -0.04 1.64 0.18 3k4pB1 LEU 255 HB3 -0.44 -0.00 0.06 -0.04 1.64 1.22 3k4pB1 LEU 255 HG -0.09 0.07 -0.08 -0.04 1.64 1.50 3k4pB1 LEU 255 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 3k4pB1 LEU 255 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 3k4pB1 SER 256 H -0.04 0.14 0.09 -0.55 8.46 8.11 3k4pB1 SER 256 HA -0.08 0.14 0.23 -0.75 4.49 4.03 3k4pB1 SER 256 HB2 0.01 0.05 -0.21 -0.04 3.95 3.76 3k4pB1 SER 256 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 3k4pB1 PRO 257 HA -0.36 0.13 0.45 -0.51 4.44 4.15 3k4pB1 PRO 257 HB2 -2.71 0.03 -0.03 -0.04 2.28 -0.47 3k4pB1 PRO 257 HB3 -0.91 0.05 0.08 -0.04 2.02 1.20 3k4pB1 PRO 257 HG2 -0.54 0.04 0.04 -0.04 2.03 1.53 3k4pB1 PRO 257 HG3 -0.33 0.08 0.06 -0.04 2.03 1.79 3k4pB1 PRO 257 HD2 -0.26 0.05 0.14 -0.04 3.68 3.56 3k4pB1 PRO 257 HD3 -0.16 0.18 0.14 -0.04 3.65 3.78 3k4pB1 PHE 258 H -0.30 0.12 -0.22 -0.55 8.34 7.38 3k4pB1 PHE 258 HA 0.17 0.09 0.34 -0.75 4.62 4.47 3k4pB1 PHE 258 HB2 -0.01 -0.05 -0.17 -0.04 3.15 2.89 3k4pB1 PHE 258 HB3 0.19 0.15 -0.13 -0.04 3.06 3.23 3k4pB1 PHE 258 HD2 0.06 0.01 -0.05 -0.04 7.28 7.27 3k4pB1 PHE 258 HE2 -0.30 0.01 -0.04 -0.04 7.38 7.01 3k4pB1 PHE 258 HZ -0.44 0.04 -0.05 -0.04 7.32 6.83 3k4pB1 CYS 259 H 0.15 0.35 -0.53 -0.55 8.50 7.91 3k4pB1 CYS 259 HA 0.81 0.06 0.28 -0.75 4.58 4.98 3k4pB1 CYS 259 HB2 0.12 0.12 -0.06 -0.04 2.97 3.11 3k4pB1 CYS 259 HB3 0.21 -0.04 -0.02 -0.04 2.97 3.08 3k4pB1 ASP 260 H 0.07 0.37 -0.28 -0.55 8.40 8.02 3k4pB1 ASP 260 HA 0.15 0.11 0.51 -0.75 4.63 4.64 3k4pB1 ASP 260 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.72 3k4pB1 ASP 260 HB3 -0.04 0.10 0.05 -0.04 2.70 2.76 3k4pB1 LEU 261 H -0.02 0.29 -0.39 -0.55 8.37 7.70 3k4pB1 LEU 261 HA -0.33 0.04 0.51 -0.75 4.35 3.81 3k4pB1 LEU 261 HB2 -0.89 0.11 -0.02 -0.04 1.64 0.80 3k4pB1 LEU 261 HB3 -0.58 -0.06 0.07 -0.04 1.64 1.03 3k4pB1 LEU 261 HG -0.01 0.06 -0.01 -0.04 1.64 1.63 3k4pB1 LEU 261 HD13 0.18 -0.01 -0.03 -0.04 0.93 1.03 3k4pB1 LEU 261 HD23 -0.53 0.01 -0.15 -0.04 0.89 0.17 3k4pB1 PHE 262 H 0.11 0.33 -0.49 -0.55 8.34 7.74 3k4pB1 PHE 262 HA -0.08 0.10 0.82 -0.75 4.62 4.70 3k4pB1 PHE 262 HB2 -0.64 0.09 -0.04 -0.04 3.15 2.51 3k4pB1 PHE 262 HB3 -0.62 -0.11 0.02 -0.04 3.06 2.31 3k4pB1 PHE 262 HD2 0.03 0.02 -0.07 -0.04 7.28 7.21 3k4pB1 PHE 262 HE2 0.07 0.04 -0.21 -0.04 7.38 7.24 3k4pB1 PHE 262 HZ 0.06 -0.06 -0.19 -0.04 7.32 7.08 3k4pB1 THR 263 H 0.05 0.05 0.14 -0.55 8.28 7.98 3k4pB1 THR 263 HA 0.18 0.34 0.93 -0.75 4.39 5.08 3k4pB1 THR 263 HB 0.13 -0.05 0.15 -0.04 4.32 4.51 3k4pB1 THR 263 HG23 0.07 0.06 -0.01 -0.04 1.22 1.29 3k4pB1 HIS 264 H 0.29 0.22 0.16 -0.55 8.41 8.55 3k4pB1 HIS 264 HA 0.38 0.17 0.38 -0.75 4.63 4.80 3k4pB1 HIS 264 HB2 0.13 0.07 0.15 -0.04 3.26 3.57 3k4pB1 HIS 264 HB3 0.10 -0.05 0.15 -0.04 3.20 3.36 3k4pB1 HIS 264 HD2 0.06 -0.02 -0.06 -0.04 6.97 6.91 3k4pB1 HIS 264 HE1 0.02 0.11 0.08 -0.04 7.75 7.92 3k4pB1 ASP 265 H 0.14 0.10 -0.12 -0.55 8.40 7.97 3k4pB1 ASP 265 HA -0.06 0.09 0.39 -0.75 4.63 4.30 3k4pB1 GLU 266 H 0.03 -0.00 -0.21 -0.55 8.60 7.87 3k4pB1 GLU 266 HA -0.02 0.05 0.61 -0.75 4.29 4.18 3k4pB1 GLU 266 HB2 -0.07 -0.04 0.21 -0.04 2.09 2.15 3k4pB1 GLU 266 HB3 -0.16 0.05 0.02 -0.04 1.99 1.86 3k4pB1 GLU 266 HG2 0.11 0.07 0.06 -0.04 2.34 2.54 3k4pB1 GLU 266 HG3 0.05 -0.05 0.04 -0.04 2.34 2.35 3k4pB1 TRP 267 H 0.02 0.67 -0.10 -0.55 7.97 8.01 3k4pB1 TRP 267 HA 0.13 0.01 0.62 -0.75 4.62 4.63 3k4pB1 TRP 267 HB2 0.01 0.11 0.20 -0.04 3.23 3.51 3k4pB1 TRP 267 HB3 0.07 -0.00 0.05 -0.04 3.23 3.31 3k4pB1 TRP 267 HD1 0.18 -0.09 -0.37 -0.04 7.22 6.90 3k4pB1 TRP 267 HE1 0.26 0.41 -0.00 -0.04 10.20 10.83 3k4pB1 TRP 267 HE3 0.13 -0.00 0.03 -0.04 7.59 7.71 3k4pB1 TRP 267 HZ2 0.30 0.01 -0.03 -0.04 7.44 7.67 3k4pB1 TRP 267 HZ3 -1.14 -0.04 -0.10 -0.04 7.13 5.81 3k4pB1 TRP 267 HH2 -0.33 0.19 0.03 -0.04 7.19 7.04 3k4pB1 ILE 268 H 0.00 0.48 -0.03 -0.55 8.25 8.15 3k4pB1 ILE 268 HA 0.05 0.02 0.41 -0.75 4.18 3.90 3k4pB1 ILE 268 HB -0.07 0.16 0.22 -0.04 1.89 2.16 3k4pB1 ILE 268 HG12 -0.11 -0.02 0.04 -0.04 1.49 1.36 3k4pB1 ILE 268 HG13 -0.37 0.15 0.06 -0.04 1.21 1.01 3k4pB1 ILE 268 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.68 3k4pB1 ILE 268 HD13 -0.09 -0.03 -0.01 -0.04 0.88 0.71 3k4pB1 ASN 269 H -0.09 0.47 -0.14 -0.55 8.53 8.22 3k4pB1 ASN 269 HA -0.03 -0.01 0.44 -0.75 4.76 4.40 3k4pB1 ASN 269 HB2 -0.62 0.13 0.18 -0.04 2.88 2.52 3k4pB1 ASN 269 HB3 -1.93 -0.03 -0.02 -0.04 2.79 0.77 3k4pB1 ASN 269 HD21 -0.09 -0.03 -0.01 -0.04 7.03 6.85 3k4pB1 ASN 269 HD22 -0.15 0.02 0.01 -0.04 7.74 7.59 3k4pB1 TYR 270 H 0.09 0.58 -0.09 -0.55 8.29 8.32 3k4pB1 TYR 270 HA 0.22 -0.07 0.35 -0.75 4.56 4.30 3k4pB1 TYR 270 HB2 0.05 0.02 0.14 -0.04 3.06 3.22 3k4pB1 TYR 270 HB3 0.46 0.25 0.22 -0.04 2.98 3.88 3k4pB1 TYR 270 HD2 0.36 0.17 -0.03 -0.04 7.15 7.61 3k4pB1 TYR 270 HE2 0.32 -0.01 -0.04 -0.04 6.85 7.08 3k4pB1 ASP 271 H 0.34 0.69 -0.12 -0.55 8.40 8.76 3k4pB1 ASP 271 HA 0.17 -0.08 0.30 -0.75 4.63 4.26 3k4pB1 ASP 271 HB2 0.23 0.15 0.22 -0.04 2.71 3.28 3k4pB1 ASP 271 HB3 0.13 0.13 0.20 -0.04 2.70 3.11 3k4pB1 TYR 272 H 0.15 0.61 -0.12 -0.55 8.29 8.38 3k4pB1 TYR 272 HA -0.11 -0.06 0.33 -0.75 4.56 3.96 3k4pB1 TYR 272 HB2 -0.09 0.06 0.15 -0.04 3.06 3.14 3k4pB1 TYR 272 HB3 -0.12 0.07 0.16 -0.04 2.98 3.04 3k4pB1 TYR 272 HD2 -0.61 0.07 -0.07 -0.04 7.15 6.50 3k4pB1 TYR 272 HE2 -0.29 0.14 -0.06 -0.04 6.85 6.60 3k4pB1 LEU 273 H 0.09 0.78 -0.01 -0.55 8.37 8.68 3k4pB1 LEU 273 HA -0.15 0.01 0.48 -0.75 4.35 3.94 3k4pB1 LEU 273 HB2 0.46 -0.00 0.05 -0.04 1.64 2.11 3k4pB1 LEU 273 HB3 0.03 0.25 0.16 -0.04 1.64 2.04 3k4pB1 LEU 273 HG 0.02 -0.08 -0.41 -0.04 1.64 1.14 3k4pB1 LEU 273 HD13 0.26 -0.02 0.01 -0.04 0.93 1.14 3k4pB1 LEU 273 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 3k4pB1 GLN 274 H -0.15 0.63 -0.14 -0.55 8.47 8.27 3k4pB1 GLN 274 HA -0.11 -0.04 0.41 -0.75 4.36 3.87 3k4pB1 GLN 274 HB2 -0.10 0.09 0.17 -0.04 2.15 2.27 3k4pB1 GLN 274 HB3 -0.15 -0.18 0.12 -0.04 2.02 1.77 3k4pB1 GLN 274 HG2 -0.36 0.37 -0.02 -0.04 2.40 2.35 3k4pB1 GLN 274 HG3 -0.15 -0.02 -0.17 -0.04 2.39 2.01 3k4pB1 GLN 274 HE21 -0.35 -0.05 -0.04 -0.04 6.97 6.48 3k4pB1 GLN 274 HE22 -1.76 0.11 -0.05 -0.04 7.69 5.95 3k4pB1 SER 275 H -0.17 0.54 -0.04 -0.55 8.46 8.24 3k4pB1 SER 275 HA -0.06 -0.14 0.50 -0.75 4.49 4.04 3k4pB1 SER 275 HB2 -0.40 0.23 0.18 -0.04 3.95 3.93 3k4pB1 SER 275 HB3 -0.07 0.02 0.05 -0.04 3.93 3.90 3k4pB1 LEU 276 H -0.33 0.62 -0.16 -0.55 8.37 7.96 3k4pB1 LEU 276 HA -0.05 -0.03 0.39 -0.75 4.35 3.90 3k4pB1 LEU 276 HB2 -0.16 0.16 0.18 -0.04 1.64 1.77 3k4pB1 LEU 276 HB3 0.04 -0.07 -0.11 -0.04 1.64 1.45 3k4pB1 LEU 276 HG -0.85 0.06 -0.02 -0.04 1.64 0.80 3k4pB1 LEU 276 HD13 -0.56 0.00 -0.09 -0.04 0.93 0.24 3k4pB1 LEU 276 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 3k4pB1 LYS 277 H -0.02 0.63 0.03 -0.55 8.42 8.50 3k4pB1 LYS 277 HA 0.06 0.01 0.39 -0.75 4.32 4.02 3k4pB1 LYS 277 HB2 -0.00 0.10 0.14 -0.04 1.87 2.07 3k4pB1 LYS 277 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.72 3k4pB1 LYS 277 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 3k4pB1 LYS 277 HG3 -0.00 0.09 -0.08 -0.04 1.46 1.43 3k4pB1 LYS 277 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 3k4pB1 LYS 277 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 3k4pB1 LYS 277 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 3k4pB1 LYS 277 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 3k4pB1 LYS 278 H 0.05 0.55 -0.24 -0.55 8.42 8.22 3k4pB1 LYS 278 HA 0.15 0.01 0.43 -0.75 4.32 4.15 3k4pB1 LYS 278 HB2 0.20 0.09 0.13 -0.04 1.87 2.25 3k4pB1 LYS 278 HB3 0.20 -0.03 -0.00 -0.04 1.79 1.92 3k4pB1 LYS 278 HG2 0.00 0.13 0.05 -0.04 1.46 1.61 3k4pB1 LYS 278 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.43 3k4pB1 LYS 278 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.63 3k4pB1 LYS 278 HD3 0.07 -0.04 -0.19 -0.04 1.68 1.49 3k4pB1 LYS 278 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 3k4pB1 LYS 278 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.92 3k4pB1 TYR 279 H 0.15 0.85 0.08 -0.55 8.29 8.82 3k4pB1 TYR 279 HA -0.44 -0.08 0.36 -0.75 4.56 3.66 3k4pB1 TYR 279 HB2 -0.25 0.08 0.08 -0.04 3.06 2.93 3k4pB1 TYR 279 HB3 -0.46 0.08 0.09 -0.04 2.98 2.65 3k4pB1 TYR 279 HD2 -1.43 0.08 -0.12 -0.04 7.15 5.65 3k4pB1 TYR 279 HE2 -0.40 0.14 -0.06 -0.04 6.85 6.49 3k4pB1 TYR 280 H 0.03 0.81 -0.13 -0.55 8.29 8.46 3k4pB1 TYR 280 HA -0.16 0.06 0.36 -0.75 4.56 4.07 3k4pB1 TYR 280 HB2 -0.01 0.10 -0.03 -0.04 3.06 3.08 3k4pB1 TYR 280 HB3 -0.04 -0.08 -0.15 -0.04 2.98 2.67 3k4pB1 TYR 280 HD2 -0.02 0.13 -0.06 -0.04 7.15 7.16 3k4pB1 TYR 280 HE2 0.02 0.07 -0.05 -0.04 6.85 6.85 3k4pB1 GLY 281 H 0.01 0.37 -0.31 -0.55 8.43 7.97 3k4pB1 GLY 281 HA2 -0.13 -0.06 0.54 -0.51 4.01 3.85 3k4pB1 GLY 281 HA3 -0.01 0.08 0.34 -0.51 4.01 3.90 3k4pB1 HIS 282 H -0.02 0.44 0.08 -0.55 8.41 8.37 3k4pB1 HIS 282 HA 0.07 0.16 0.88 -0.75 4.63 4.99 3k4pB1 HIS 282 HB2 0.03 -0.02 0.03 -0.04 3.26 3.27 3k4pB1 HIS 282 HB3 0.03 0.01 0.08 -0.04 3.20 3.27 3k4pB1 HIS 282 HD2 0.07 0.01 -0.08 -0.04 6.97 6.92 3k4pB1 HIS 282 HE1 0.29 0.03 -0.07 -0.04 7.75 7.96 3k4pB1 GLY 283 H -0.31 0.20 0.10 -0.55 8.43 7.88 3k4pB1 GLY 283 HA2 -0.72 0.14 0.45 -0.51 4.01 3.37 3k4pB1 GLY 283 HA3 -1.28 -0.05 0.36 -0.51 4.01 2.53 3k4pB1 ALA 284 H -2.54 0.12 0.11 -0.55 8.40 5.55 3k4pB1 ALA 284 HA -0.56 0.08 0.35 -0.75 4.34 3.46 3k4pB1 ALA 284 HB3 -0.41 0.02 0.03 -0.04 1.41 1.00 3k4pB1 GLY 285 H -2.22 0.09 -0.25 -0.55 8.43 5.50 3k4pB1 GLY 285 HA2 -0.20 0.03 0.40 -0.51 4.01 3.73 3k4pB1 GLY 285 HA3 -0.91 -0.06 0.10 -0.51 4.01 2.63 3k4pB1 ASN 286 H -0.41 0.48 -0.47 -0.55 8.53 7.57 3k4pB1 ASN 286 HA -0.02 0.18 0.94 -0.75 4.76 5.11 3k4pB1 ASN 286 HB2 -0.06 0.51 -0.21 -0.04 2.88 3.07 3k4pB1 ASN 286 HB3 -0.11 -0.01 -0.21 -0.04 2.79 2.42 3k4pB1 ASN 286 HD21 -0.05 -0.12 0.06 -0.04 7.03 6.87 3k4pB1 ASN 286 HD22 -0.04 0.20 0.13 -0.04 7.74 7.99 3k4pB1 PRO 287 HA -0.05 0.14 0.10 -0.51 4.44 4.13 3k4pB1 PRO 287 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 3k4pB1 PRO 287 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 3k4pB1 PRO 287 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 3k4pB1 PRO 287 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3k4pB1 PRO 287 HD2 -0.00 0.05 0.18 -0.04 3.68 3.86 3k4pB1 PRO 287 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 3k4pB1 LEU 288 H 0.03 0.10 -0.52 -0.55 8.37 7.43 3k4pB1 LEU 288 HA -0.02 0.15 0.82 -0.75 4.35 4.54 3k4pB1 LEU 288 HB2 0.17 0.03 -0.05 -0.04 1.64 1.75 3k4pB1 LEU 288 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 3k4pB1 LEU 288 HG -0.03 0.02 -0.29 -0.04 1.64 1.30 3k4pB1 LEU 288 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 3k4pB1 LEU 288 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.62 3k4pB1 GLY 289 H -0.10 0.59 -0.21 -0.55 8.43 8.17 3k4pB1 GLY 289 HA2 -0.35 0.01 0.43 -0.51 4.01 3.59 3k4pB1 GLY 289 HA3 -0.17 0.27 0.13 -0.51 4.01 3.72 3k4pB1 PRO 290 HA 0.05 0.18 0.40 -0.51 4.44 4.56 3k4pB1 PRO 290 HB2 -0.07 -0.01 -0.16 -0.04 2.28 2.00 3k4pB1 PRO 290 HB3 -0.04 0.04 -0.16 -0.04 2.02 1.81 3k4pB1 PRO 290 HG2 -0.23 0.08 -0.07 -0.04 2.03 1.77 3k4pB1 PRO 290 HG3 -0.25 -0.04 -0.20 -0.04 2.03 1.50 3k4pB1 PRO 290 HD2 -0.08 0.05 -0.15 -0.04 3.68 3.46 3k4pB1 PRO 290 HD3 -0.23 0.43 0.02 -0.04 3.65 3.83 3k4pB1 THR 291 H 0.06 0.17 -0.83 -0.55 8.28 7.13 3k4pB1 THR 291 HA 0.23 0.02 0.41 -0.75 4.39 4.29 3k4pB1 THR 291 HB 0.04 0.14 -0.02 -0.04 4.32 4.44 3k4pB1 THR 291 HG23 0.21 0.02 -0.20 -0.04 1.22 1.20 3k4pB1 GLN 292 H -0.08 0.69 -0.31 -0.55 8.47 8.22 3k4pB1 GLN 292 HA 0.15 -0.05 0.46 -0.75 4.36 4.16 3k4pB1 GLN 292 HB2 -0.14 0.20 0.19 -0.04 2.15 2.35 3k4pB1 GLN 292 HB3 -0.07 -0.09 0.13 -0.04 2.02 1.94 3k4pB1 GLN 292 HG2 -0.81 0.36 0.24 -0.04 2.40 2.16 3k4pB1 GLN 292 HG3 -1.33 -0.03 0.06 -0.04 2.39 1.05 3k4pB1 GLN 292 HE21 -0.32 -0.14 -0.05 -0.04 6.97 6.42 3k4pB1 GLN 292 HE22 -0.34 0.27 -0.03 -0.04 7.69 7.55 3k4pB1 GLY 293 H 0.09 0.40 -0.55 -0.55 8.43 7.83 3k4pB1 GLY 293 HA2 0.08 0.10 0.40 -0.51 4.01 4.09 3k4pB1 GLY 293 HA3 0.11 0.17 -0.05 -0.51 4.01 3.73 3k4pB1 VAL 294 H 0.08 0.40 -0.35 -0.55 8.24 7.81 3k4pB1 VAL 294 HA 0.06 0.17 0.32 -0.75 4.13 3.92 3k4pB1 VAL 294 HB -0.08 -0.02 0.08 -0.04 2.12 2.07 3k4pB1 VAL 294 HG13 0.03 0.12 0.01 -0.04 0.97 1.10 3k4pB1 VAL 294 HG23 -0.14 -0.03 -0.14 -0.04 0.95 0.61 3k4pB1 GLY 295 H -0.07 0.22 -0.16 -0.55 8.43 7.87 3k4pB1 GLY 295 HA2 -0.18 0.01 0.37 -0.51 4.01 3.70 3k4pB1 GLY 295 HA3 -0.13 -0.01 0.23 -0.51 4.01 3.58 3k4pB1 TYR 296 H 0.14 0.25 -0.20 -0.55 8.29 7.92 3k4pB1 TYR 296 HA -0.02 0.02 0.36 -0.75 4.56 4.17 3k4pB1 TYR 296 HB2 0.01 0.22 0.05 -0.04 3.06 3.29 3k4pB1 TYR 296 HB3 0.02 0.12 0.00 -0.04 2.98 3.08 3k4pB1 TYR 296 HD2 0.03 -0.02 -0.22 -0.04 7.15 6.90 3k4pB1 TYR 296 HE2 0.03 0.01 -0.13 -0.04 6.85 6.71 3k4pB1 ALA 297 H 0.10 0.40 -0.23 -0.55 8.40 8.13 3k4pB1 ALA 297 HA 0.04 0.06 0.44 -0.75 4.34 4.12 3k4pB1 ALA 297 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 3k4pB1 ASN 298 H -0.07 0.37 -0.30 -0.55 8.53 7.98 3k4pB1 ASN 298 HA -0.08 0.12 0.61 -0.75 4.76 4.65 3k4pB1 ASN 298 HB2 -0.14 -0.07 0.06 -0.04 2.88 2.69 3k4pB1 ASN 298 HB3 -0.12 -0.03 0.01 -0.04 2.79 2.60 3k4pB1 ASN 298 HD21 -0.11 0.25 0.08 -0.04 7.03 7.21 3k4pB1 ASN 298 HD22 -0.14 -0.29 0.01 -0.04 7.74 7.29 3k4pB1 GLU 299 H -0.17 0.30 -0.26 -0.55 8.60 7.92 3k4pB1 GLU 299 HA -0.14 0.06 0.54 -0.75 4.29 3.99 3k4pB1 GLU 299 HB2 -0.28 0.07 0.12 -0.04 2.09 1.96 3k4pB1 GLU 299 HB3 0.12 0.03 -0.03 -0.04 1.99 2.06 3k4pB1 GLU 299 HG2 -0.52 0.01 -0.04 -0.04 2.34 1.74 3k4pB1 GLU 299 HG3 -0.23 0.14 -0.01 -0.04 2.34 2.21 3k4pB1 LEU 300 H -0.26 0.65 -0.04 -0.55 8.37 8.18 3k4pB1 LEU 300 HA -0.14 0.04 0.38 -0.75 4.35 3.88 3k4pB1 LEU 300 HB2 -0.17 -0.04 0.03 -0.04 1.64 1.42 3k4pB1 LEU 300 HB3 -0.05 0.10 0.10 -0.04 1.64 1.75 3k4pB1 LEU 300 HG 0.01 0.02 -0.29 -0.04 1.64 1.33 3k4pB1 LEU 300 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 3k4pB1 LEU 300 HD23 0.17 0.00 -0.07 -0.04 0.89 0.95 3k4pB1 ILE 301 H -0.08 0.29 -0.47 -0.55 8.25 7.44 3k4pB1 ILE 301 HA -0.07 0.02 0.32 -0.75 4.18 3.69 3k4pB1 ILE 301 HB -0.07 0.04 0.17 -0.04 1.89 1.99 3k4pB1 ILE 301 HG12 -0.09 -0.05 0.01 -0.04 1.49 1.31 3k4pB1 ILE 301 HG13 -0.08 0.03 0.01 -0.04 1.21 1.14 3k4pB1 ILE 301 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 3k4pB1 ILE 301 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.71 3k4pB1 ALA 302 H -0.07 0.49 -0.12 -0.55 8.40 8.15 3k4pB1 ALA 302 HA -0.05 0.02 0.31 -0.75 4.34 3.86 3k4pB1 ALA 302 HB3 0.05 0.04 -0.00 -0.04 1.41 1.46 3k4pB1 ARG 303 H -0.06 0.48 -0.32 -0.55 8.46 8.01 3k4pB1 ARG 303 HA -0.09 0.09 0.39 -0.75 4.34 3.98 3k4pB1 ARG 303 HB2 -0.13 0.06 0.08 -0.04 1.90 1.87 3k4pB1 ARG 303 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.66 3k4pB1 ARG 303 HG2 -0.68 0.05 -0.06 -0.04 1.67 0.94 3k4pB1 ARG 303 HG3 -0.24 0.03 -0.05 -0.04 1.67 1.36 3k4pB1 ARG 303 HD2 -0.34 -0.05 -0.23 -0.04 3.22 2.56 3k4pB1 ARG 303 HD3 -0.96 -0.04 -0.14 -0.04 3.22 2.04 3k4pB1 LEU 304 H -0.24 0.49 -0.12 -0.55 8.37 7.95 3k4pB1 LEU 304 HA -0.73 0.04 0.43 -0.75 4.35 3.34 3k4pB1 LEU 304 HB2 -0.19 0.09 0.08 -0.04 1.64 1.58 3k4pB1 LEU 304 HB3 -0.25 -0.11 -0.02 -0.04 1.64 1.22 3k4pB1 LEU 304 HG -0.24 0.18 -0.02 -0.04 1.64 1.51 3k4pB1 LEU 304 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.83 3k4pB1 LEU 304 HD23 -0.70 -0.02 -0.11 -0.04 0.89 0.01 3k4pB1 THR 305 H -0.23 0.46 -0.27 -0.55 8.28 7.68 3k4pB1 THR 305 HA -0.17 0.10 0.78 -0.75 4.39 4.35 3k4pB1 THR 305 HB -0.02 -0.08 0.07 -0.04 4.32 4.25 3k4pB1 THR 305 HG23 -0.05 -0.04 -0.08 -0.04 1.22 1.02 3k4pB1 HIS 306 H -0.42 0.24 -0.27 -0.55 8.41 7.41 3k4pB1 HIS 306 HA 0.02 0.13 0.41 -0.75 4.63 4.43 3k4pB1 HIS 306 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 3k4pB1 HIS 306 HB3 0.02 -0.10 0.13 -0.04 3.20 3.21 3k4pB1 HIS 306 HD2 -0.00 -0.07 -0.21 -0.04 6.97 6.64 3k4pB1 HIS 306 HE1 0.13 -0.01 0.06 -0.04 7.75 7.89 3k4pB1 SER 307 H -0.01 0.35 -0.16 -0.55 8.46 8.10 3k4pB1 SER 307 HA 0.04 0.10 0.74 -0.75 4.49 4.62 3k4pB1 SER 307 HB2 0.01 -0.04 -0.10 -0.04 3.95 3.79 3k4pB1 SER 307 HB3 0.06 -0.06 0.07 -0.04 3.93 3.96 3k4pB1 PRO 308 HA -0.09 0.07 0.47 -0.51 4.44 4.38 3k4pB1 PRO 308 HB2 -0.25 0.00 -0.08 -0.04 2.28 1.91 3k4pB1 PRO 308 HB3 -0.11 0.02 0.06 -0.04 2.02 1.94 3k4pB1 PRO 308 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 3k4pB1 PRO 308 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 3k4pB1 PRO 308 HD2 0.03 0.08 0.19 -0.04 3.68 3.95 3k4pB1 PRO 308 HD3 0.02 0.17 0.10 -0.04 3.65 3.90 3k4pB1 VAL 309 H -0.26 0.13 0.10 -0.55 8.24 7.66 3k4pB1 VAL 309 HA -0.30 0.12 0.43 -0.75 4.13 3.62 3k4pB1 VAL 309 HB -0.37 -0.06 -0.02 -0.04 2.12 1.63 3k4pB1 VAL 309 HG13 -0.35 -0.02 -0.29 -0.04 0.97 0.27 3k4pB1 VAL 309 HG23 -0.69 0.03 0.03 -0.04 0.95 0.27 3k4pB1 HIS 310 H -0.21 0.26 0.10 -0.55 8.41 8.02 3k4pB1 HIS 310 HA -0.06 0.10 0.67 -0.75 4.63 4.58 3k4pB1 HIS 310 HB2 -0.06 0.02 0.17 -0.04 3.26 3.35 3k4pB1 HIS 310 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.12 3k4pB1 HIS 310 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.82 3k4pB1 HIS 310 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 3k4pB1 ASP 311 H -0.03 0.29 -0.10 -0.55 8.40 8.02 3k4pB1 ASP 311 HA -0.10 0.14 0.55 -0.75 4.63 4.47 3k4pB1 ASP 311 HB2 -0.18 0.22 -0.26 -0.04 2.71 2.45 3k4pB1 ASP 311 HB3 -0.26 0.01 -0.14 -0.04 2.70 2.27 3k4pB1 ASP 312 H -0.11 0.21 0.05 -0.55 8.40 8.00 3k4pB1 ASP 312 HA 0.04 0.00 0.74 -0.75 4.63 4.66 3k4pB1 ASP 312 HB2 0.03 0.00 -0.05 -0.04 2.71 2.65 3k4pB1 ASP 312 HB3 -0.00 0.00 0.08 -0.04 2.70 2.74 3k4pB1 THR 313 H -0.39 0.01 -0.11 -0.55 8.28 7.25 3k4pB1 THR 313 HA -1.78 0.28 0.89 -0.75 4.39 3.02 3k4pB1 THR 313 HB -1.82 0.09 0.10 -0.04 4.32 2.65 3k4pB1 THR 313 HG23 -0.24 0.01 -0.00 -0.04 1.22 0.95 3k4pB1 SER 314 H -0.63 0.03 0.08 -0.55 8.46 7.39 3k4pB1 SER 314 HA -0.39 0.25 0.53 -0.75 4.49 4.13 3k4pB1 SER 314 HB2 -0.08 0.05 -0.04 -0.04 3.95 3.84 3k4pB1 SER 314 HB3 -0.40 0.05 0.01 -0.04 3.93 3.55 3k4pB1 SER 315 H -0.31 -0.03 -0.20 -0.55 8.46 7.37 3k4pB1 SER 315 HA -0.15 0.07 0.45 -0.75 4.49 4.11 3k4pB1 SER 315 HB2 -0.32 0.10 -0.12 -0.04 3.95 3.58 3k4pB1 SER 315 HB3 -0.26 -0.00 -0.06 -0.04 3.93 3.56 3k4pB1 ASN 316 H -0.11 0.16 0.12 -0.55 8.53 8.15 3k4pB1 ASN 316 HA -0.03 0.14 0.85 -0.75 4.76 4.96 3k4pB1 ASN 316 HB2 -0.00 0.24 0.19 -0.04 2.88 3.27 3k4pB1 ASN 316 HB3 -0.02 0.00 0.22 -0.04 2.79 2.95 3k4pB1 ASN 316 HD21 0.03 0.02 0.05 -0.04 7.03 7.10 3k4pB1 ASN 316 HD22 0.03 0.07 0.09 -0.04 7.74 7.89 3k4pB1 HIS 317 H 0.10 0.22 0.13 -0.55 8.41 8.31 3k4pB1 HIS 317 HA -0.09 0.12 0.29 -0.75 4.63 4.19 3k4pB1 HIS 317 HB2 -0.04 -0.04 0.10 -0.04 3.26 3.24 3k4pB1 HIS 317 HB3 -0.04 0.07 -0.03 -0.04 3.20 3.15 3k4pB1 HIS 317 HD2 -0.06 0.01 0.04 -0.04 6.97 6.92 3k4pB1 HIS 317 HE1 -0.07 0.03 0.01 -0.04 7.75 7.67 3k4pB1 THR 318 H 0.06 0.05 -0.04 -0.55 8.28 7.81 3k4pB1 THR 318 HA 0.03 0.14 0.53 -0.75 4.39 4.34 3k4pB1 THR 318 HB 0.03 -0.11 0.07 -0.04 4.32 4.27 3k4pB1 THR 318 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 3k4pB1 LEU 319 H 0.01 -0.02 -0.22 -0.55 8.37 7.59 3k4pB1 LEU 319 HA 0.06 0.06 0.33 -0.75 4.35 4.04 3k4pB1 LEU 319 HB2 0.01 -0.15 0.11 -0.04 1.64 1.57 3k4pB1 LEU 319 HB3 0.03 0.10 -0.02 -0.04 1.64 1.70 3k4pB1 LEU 319 HG 0.10 0.12 0.02 -0.04 1.64 1.84 3k4pB1 LEU 319 HD13 0.06 -0.00 0.01 -0.04 0.93 0.96 3k4pB1 LEU 319 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 3k4pB1 ASP 320 H -0.10 0.32 -0.22 -0.55 8.40 7.86 3k4pB1 ASP 320 HA -0.09 0.22 0.43 -0.75 4.63 4.44 3k4pB1 ASP 320 HB2 -0.34 0.00 -0.03 -0.04 2.71 2.30 3k4pB1 ASP 320 HB3 -0.55 -0.01 -0.03 -0.04 2.70 2.07 3k4pB1 SER 321 H -0.03 0.42 -0.20 -0.55 8.46 8.10 3k4pB1 SER 321 HA -0.03 0.14 0.61 -0.75 4.49 4.45 3k4pB1 SER 321 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 3k4pB1 SER 321 HB3 0.00 -0.06 0.09 -0.04 3.93 3.92 3k4pB1 SER 322 H 0.04 0.28 -0.74 -0.55 8.46 7.49 3k4pB1 SER 322 HA 0.02 0.20 0.83 -0.75 4.49 4.78 3k4pB1 SER 322 HB2 0.03 0.03 -0.09 -0.04 3.95 3.87 3k4pB1 SER 322 HB3 0.04 0.20 -0.03 -0.04 3.93 4.10 3k4pB1 PRO 323 HA -0.03 0.20 0.02 -0.51 4.44 4.11 3k4pB1 PRO 323 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 3k4pB1 PRO 323 HB3 -0.03 0.02 0.06 -0.04 2.02 2.04 3k4pB1 PRO 323 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 3k4pB1 PRO 323 HG3 0.01 0.10 0.06 -0.04 2.03 2.15 3k4pB1 PRO 323 HD2 0.01 0.03 0.15 -0.04 3.68 3.83 3k4pB1 PRO 323 HD3 0.01 0.24 0.26 -0.04 3.65 4.12 3k4pB1 ALA 324 H 0.01 0.07 -0.26 -0.55 8.40 7.67 3k4pB1 ALA 324 HA 0.01 0.06 0.34 -0.75 4.34 4.00 3k4pB1 ALA 324 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 3k4pB1 THR 325 H 0.05 0.25 -0.22 -0.55 8.28 7.81 3k4pB1 THR 325 HA 0.32 0.14 0.80 -0.75 4.39 4.91 3k4pB1 THR 325 HB 0.16 -0.07 0.12 -0.04 4.32 4.49 3k4pB1 THR 325 HG23 0.12 -0.03 -0.05 -0.04 1.22 1.21 3k4pB1 PHE 326 H 0.03 0.41 -0.08 -0.55 8.34 8.14 3k4pB1 PHE 326 HA -0.19 0.09 0.29 -0.75 4.62 4.05 3k4pB1 PHE 326 HB2 -0.03 0.03 -0.10 -0.04 3.15 3.00 3k4pB1 PHE 326 HB3 -0.07 0.07 0.15 -0.04 3.06 3.16 3k4pB1 PHE 326 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 3k4pB1 PHE 326 HE2 -0.12 -0.04 -0.10 -0.04 7.38 7.07 3k4pB1 PHE 326 HZ -0.20 0.09 -0.01 -0.04 7.32 7.16 3k4pB1 PRO 327 HA -0.16 -0.01 0.49 -0.51 4.44 4.26 3k4pB1 PRO 327 HB2 -0.21 -0.14 0.01 -0.04 2.28 1.90 3k4pB1 PRO 327 HB3 -0.26 0.11 0.10 -0.04 2.02 1.94 3k4pB1 PRO 327 HG2 -0.62 -0.05 0.07 -0.04 2.03 1.39 3k4pB1 PRO 327 HG3 -0.87 0.05 0.05 -0.04 2.03 1.22 3k4pB1 PRO 327 HD2 -1.58 0.03 -0.02 -0.04 3.68 2.07 3k4pB1 PRO 327 HD3 -1.32 0.18 -0.17 -0.04 3.65 2.29 3k4pB1 LEU 328 H -0.03 0.09 0.15 -0.55 8.37 8.03 3k4pB1 LEU 328 HA -0.03 0.19 0.55 -0.75 4.35 4.30 3k4pB1 LEU 328 HB2 0.07 -0.02 -0.05 -0.04 1.64 1.60 3k4pB1 LEU 328 HB3 0.10 0.03 0.00 -0.04 1.64 1.73 3k4pB1 LEU 328 HG 0.06 -0.02 -0.07 -0.04 1.64 1.57 3k4pB1 LEU 328 HD13 0.06 -0.02 -0.30 -0.04 0.93 0.62 3k4pB1 LEU 328 HD23 0.16 0.04 -0.23 -0.04 0.89 0.82 3k4pB1 ASN 329 H 0.03 -0.06 -0.13 -0.55 8.53 7.83 3k4pB1 ASN 329 HA 0.19 0.37 1.01 -0.75 4.76 5.58 3k4pB1 ASN 329 HB2 -0.00 -0.11 0.01 -0.04 2.88 2.74 3k4pB1 ASN 329 HB3 -0.02 0.01 0.19 -0.04 2.79 2.93 3k4pB1 ASN 329 HD21 0.00 0.06 -0.04 -0.04 7.03 7.01 3k4pB1 ASN 329 HD22 -0.00 -0.09 -0.04 -0.04 7.74 7.57 3k4pB1 SER 330 H 0.04 0.03 -0.14 -0.55 8.46 7.84 3k4pB1 SER 330 HA -0.12 0.08 0.53 -0.75 4.49 4.23 3k4pB1 SER 330 HB2 -1.14 0.06 -0.06 -0.04 3.95 2.77 3k4pB1 SER 330 HB3 -0.38 0.02 0.21 -0.04 3.93 3.73 3k4pB1 THR 331 H -0.23 -0.05 0.17 -0.55 8.28 7.63 3k4pB1 THR 331 HA 0.04 0.33 0.95 -0.75 4.39 4.96 3k4pB1 THR 331 HB -0.06 -0.06 0.04 -0.04 4.32 4.19 3k4pB1 THR 331 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.00 3k4pB1 LEU 332 H -0.30 -0.10 0.18 -0.55 8.37 7.60 3k4pB1 LEU 332 HA -0.24 0.50 1.05 -0.75 4.35 4.91 3k4pB1 LEU 332 HB2 -0.04 -0.07 -0.03 -0.04 1.64 1.45 3k4pB1 LEU 332 HB3 0.11 0.05 0.02 -0.04 1.64 1.79 3k4pB1 LEU 332 HG -0.09 -0.13 -0.33 -0.04 1.64 1.05 3k4pB1 LEU 332 HD13 0.07 0.01 -0.22 -0.04 0.93 0.75 3k4pB1 LEU 332 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.63 3k4pB1 TYR 333 H -0.02 0.57 0.45 -0.55 8.29 8.73 3k4pB1 TYR 333 HA -0.04 0.33 0.99 -0.75 4.56 5.08 3k4pB1 TYR 333 HB2 -0.17 -0.07 0.09 -0.04 3.06 2.87 3k4pB1 TYR 333 HB3 -0.05 -0.01 0.01 -0.04 2.98 2.89 3k4pB1 TYR 333 HD2 -0.24 0.02 -0.22 -0.04 7.15 6.67 3k4pB1 TYR 333 HE2 -0.14 0.16 -0.22 -0.04 6.85 6.61 3k4pB1 ALA 334 H -0.02 0.63 0.37 -0.55 8.40 8.84 3k4pB1 ALA 334 HA -0.32 0.26 0.96 -0.75 4.34 4.49 3k4pB1 ALA 334 HB3 -0.40 0.00 0.02 -0.04 1.41 0.98 3k4pB1 ASP 335 H -0.38 0.76 0.45 -0.55 8.40 8.68 3k4pB1 ASP 335 HA -0.03 0.30 0.99 -0.75 4.63 5.14 3k4pB1 ASP 335 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 3k4pB1 ASP 335 HB3 0.01 -0.08 -0.01 -0.04 2.70 2.58 3k4pB1 PHE 336 H 0.08 0.26 0.26 -0.55 8.34 8.39 3k4pB1 PHE 336 HA -0.13 0.45 1.06 -0.75 4.62 5.24 3k4pB1 PHE 336 HB2 -0.11 -0.08 0.18 -0.04 3.15 3.11 3k4pB1 PHE 336 HB3 -0.10 -0.02 -0.03 -0.04 3.06 2.87 3k4pB1 PHE 336 HD2 -0.16 0.13 -0.16 -0.04 7.28 7.04 3k4pB1 PHE 336 HE2 -0.34 0.03 -0.13 -0.04 7.38 6.90 3k4pB1 PHE 336 HZ -1.69 0.02 -0.05 -0.04 7.32 5.55 3k4pB1 SER 337 H -0.03 0.66 0.32 -0.55 8.46 8.87 3k4pB1 SER 337 HA -0.06 -0.01 0.77 -0.75 4.49 4.44 3k4pB1 SER 337 HB2 -0.07 -0.03 -0.42 -0.04 3.95 3.40 3k4pB1 SER 337 HB3 -0.08 0.12 -0.12 -0.04 3.93 3.81 3k4pB1 HIS 338 H 0.12 0.17 0.12 -0.55 8.41 8.28 3k4pB1 HIS 338 HA 0.06 0.19 0.94 -0.75 4.63 5.07 3k4pB1 HIS 338 HB2 0.03 -0.08 0.02 -0.04 3.26 3.19 3k4pB1 HIS 338 HB3 0.09 -0.03 0.12 -0.04 3.20 3.34 3k4pB1 HIS 338 HD2 0.07 0.05 -0.01 -0.04 6.97 7.03 3k4pB1 HIS 338 HE1 0.08 -0.04 -0.04 -0.04 7.75 7.71 3k4pB1 ASP 339 H 0.08 0.20 0.16 -0.55 8.40 8.30 3k4pB1 ASP 339 HA -0.02 0.17 0.38 -0.75 4.63 4.40 3k4pB1 ASP 339 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 3k4pB1 ASP 339 HB3 -0.03 0.20 0.15 -0.04 2.70 2.98 3k4pB1 ASN 340 H -0.01 0.08 -0.14 -0.55 8.53 7.91 3k4pB1 ASN 340 HA -0.25 0.07 0.21 -0.75 4.76 4.04 3k4pB1 ASN 340 HB2 -0.23 -0.02 0.06 -0.04 2.88 2.66 3k4pB1 ASN 340 HB3 -1.16 0.11 -0.02 -0.04 2.79 1.68 3k4pB1 ASN 340 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 3k4pB1 ASN 340 HD22 -0.08 0.05 0.00 -0.04 7.74 7.67 3k4pB1 GLY 341 H 0.01 0.06 -0.20 -0.55 8.43 7.76 3k4pB1 GLY 341 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 3k4pB1 GLY 341 HA3 0.02 0.21 0.40 -0.51 4.01 4.13 3k4pB1 ILE 342 H -0.01 0.29 -0.44 -0.55 8.25 7.54 3k4pB1 ILE 342 HA -0.07 0.06 0.31 -0.75 4.18 3.72 3k4pB1 ILE 342 HB -0.02 0.05 0.03 -0.04 1.89 1.92 3k4pB1 ILE 342 HG12 -0.12 -0.01 -0.24 -0.04 1.49 1.08 3k4pB1 ILE 342 HG13 -0.07 0.01 -0.19 -0.04 1.21 0.91 3k4pB1 ILE 342 HG23 -0.02 0.00 -0.24 -0.04 0.93 0.64 3k4pB1 ILE 342 HD13 -0.08 -0.01 -0.49 -0.04 0.88 0.26 3k4pB1 ILE 343 H 0.04 0.56 -0.08 -0.55 8.25 8.22 3k4pB1 ILE 343 HA 0.20 0.03 0.38 -0.75 4.18 4.03 3k4pB1 ILE 343 HB 0.10 0.16 0.09 -0.04 1.89 2.19 3k4pB1 ILE 343 HG12 0.07 0.17 -0.01 -0.04 1.49 1.68 3k4pB1 ILE 343 HG13 0.12 -0.10 -0.06 -0.04 1.21 1.13 3k4pB1 ILE 343 HG23 0.22 0.02 -0.36 -0.04 0.93 0.76 3k4pB1 ILE 343 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.01 3k4pB1 SER 344 H 0.08 0.43 -0.20 -0.55 8.46 8.22 3k4pB1 SER 344 HA 0.09 0.12 0.13 -0.75 4.49 4.08 3k4pB1 SER 344 HB2 0.04 0.09 -0.03 -0.04 3.95 4.01 3k4pB1 SER 344 HB3 0.03 -0.11 -0.03 -0.04 3.93 3.77 3k4pB1 ILE 345 H 0.06 0.41 -0.43 -0.55 8.25 7.74 3k4pB1 ILE 345 HA 0.11 -0.02 0.44 -0.75 4.18 3.96 3k4pB1 ILE 345 HB -0.04 0.07 0.11 -0.04 1.89 1.99 3k4pB1 ILE 345 HG12 0.06 -0.13 0.05 -0.04 1.49 1.43 3k4pB1 ILE 345 HG13 -0.02 0.24 0.08 -0.04 1.21 1.46 3k4pB1 ILE 345 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 3k4pB1 ILE 345 HD13 -0.56 -0.00 -0.07 -0.04 0.88 0.20 3k4pB1 LEU 346 H 0.10 0.66 -0.05 -0.55 8.37 8.54 3k4pB1 LEU 346 HA 0.11 0.03 0.43 -0.75 4.35 4.16 3k4pB1 LEU 346 HB2 0.13 0.09 0.15 -0.04 1.64 1.97 3k4pB1 LEU 346 HB3 0.22 -0.05 -0.05 -0.04 1.64 1.72 3k4pB1 LEU 346 HG 0.09 0.37 0.04 -0.04 1.64 2.10 3k4pB1 LEU 346 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 3k4pB1 LEU 346 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 3k4pB1 PHE 347 H 0.29 0.53 -0.17 -0.55 8.34 8.44 3k4pB1 PHE 347 HA 0.08 -0.06 0.43 -0.75 4.62 4.32 3k4pB1 PHE 347 HB2 -0.05 0.16 0.03 -0.04 3.15 3.24 3k4pB1 PHE 347 HB3 -0.11 -0.01 -0.06 -0.04 3.06 2.84 3k4pB1 PHE 347 HD2 -0.09 0.18 -0.06 -0.04 7.28 7.28 3k4pB1 PHE 347 HE2 -0.26 0.09 -0.04 -0.04 7.38 7.13 3k4pB1 PHE 347 HZ -1.03 0.04 -0.04 -0.04 7.32 6.25 3k4pB1 ALA 348 H 0.18 0.63 -0.04 -0.55 8.40 8.62 3k4pB1 ALA 348 HA 0.13 -0.02 0.47 -0.75 4.34 4.17 3k4pB1 ALA 348 HB3 0.20 0.05 0.04 -0.04 1.41 1.66 3k4pB1 LEU 349 H 0.12 0.37 -0.48 -0.55 8.37 7.83 3k4pB1 LEU 349 HA 0.08 0.11 0.66 -0.75 4.35 4.44 3k4pB1 LEU 349 HB2 0.13 0.08 0.10 -0.04 1.64 1.90 3k4pB1 LEU 349 HB3 0.22 -0.02 0.13 -0.04 1.64 1.93 3k4pB1 LEU 349 HG 0.16 0.15 -0.02 -0.04 1.64 1.90 3k4pB1 LEU 349 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.93 3k4pB1 LEU 349 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.96 3k4pB1 GLY 350 H 0.06 0.36 -0.47 -0.55 8.43 7.82 3k4pB1 GLY 350 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 3k4pB1 GLY 350 HA3 0.05 0.15 0.40 -0.51 4.01 4.09 3k4pB1 LEU 351 H -0.00 0.35 -0.25 -0.55 8.37 7.92 3k4pB1 LEU 351 HA -0.07 0.10 0.18 -0.75 4.35 3.80 3k4pB1 LEU 351 HB2 -0.19 -0.05 -0.08 -0.04 1.64 1.28 3k4pB1 LEU 351 HB3 -0.41 0.01 0.02 -0.04 1.64 1.22 3k4pB1 LEU 351 HG 0.05 0.05 -0.03 -0.04 1.64 1.66 3k4pB1 LEU 351 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 3k4pB1 LEU 351 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 3k4pB1 TYR 352 H -0.17 0.04 -0.63 -0.55 8.29 6.98 3k4pB1 TYR 352 HA -0.13 0.31 0.92 -0.75 4.56 4.90 3k4pB1 TYR 352 HB2 -1.15 -0.10 -0.03 -0.04 3.06 1.74 3k4pB1 TYR 352 HB3 -0.24 -0.02 0.13 -0.04 2.98 2.81 3k4pB1 TYR 352 HD2 -0.27 -0.01 -0.22 -0.04 7.15 6.61 3k4pB1 TYR 352 HE2 0.05 0.05 -0.23 -0.04 6.85 6.67 3k4pB1 ASN 353 H -0.47 0.53 -0.12 -0.55 8.53 7.93 3k4pB1 ASN 353 HA -0.12 0.12 0.43 -0.75 4.76 4.43 3k4pB1 ASN 353 HB2 -0.34 0.24 0.18 -0.04 2.88 2.92 3k4pB1 ASN 353 HB3 -0.21 -0.04 0.19 -0.04 2.79 2.68 3k4pB1 ASN 353 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.92 3k4pB1 ASN 353 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 3k4pB1 GLY 354 H -0.28 0.13 -0.50 -0.55 8.43 7.24 3k4pB1 GLY 354 HA2 -0.01 0.15 0.68 -0.51 4.01 4.32 3k4pB1 GLY 354 HA3 0.09 0.02 0.30 -0.51 4.01 3.91 3k4pB1 THR 355 H 0.01 0.33 -0.10 -0.55 8.28 7.98 3k4pB1 THR 355 HA 0.06 0.12 0.61 -0.75 4.39 4.43 3k4pB1 THR 355 HB 0.17 0.17 0.17 -0.04 4.32 4.78 3k4pB1 THR 355 HG23 0.01 -0.07 -0.23 -0.04 1.22 0.90 3k4pB1 LYS 356 H 0.01 0.20 0.09 -0.55 8.42 8.16 3k4pB1 LYS 356 HA 0.01 0.14 0.59 -0.75 4.32 4.32 3k4pB1 LYS 356 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 3k4pB1 LYS 356 HB3 -0.00 0.03 -0.08 -0.04 1.79 1.70 3k4pB1 LYS 356 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 3k4pB1 LYS 356 HG3 0.02 0.04 -0.10 -0.04 1.46 1.37 3k4pB1 LYS 356 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 3k4pB1 LYS 356 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3k4pB1 LYS 356 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 3k4pB1 LYS 356 HE3 0.02 0.05 -0.09 -0.04 2.99 2.92 3k4pB1 PRO 357 HA -0.28 -0.06 0.23 -0.51 4.44 3.82 3k4pB1 PRO 357 HB2 0.08 -0.01 -0.03 -0.04 2.28 2.28 3k4pB1 PRO 357 HB3 0.20 0.02 0.02 -0.04 2.02 2.21 3k4pB1 PRO 357 HG2 0.07 0.01 0.03 -0.04 2.03 2.10 3k4pB1 PRO 357 HG3 0.10 0.07 0.04 -0.04 2.03 2.20 3k4pB1 PRO 357 HD2 0.02 0.06 0.10 -0.04 3.68 3.82 3k4pB1 PRO 357 HD3 0.04 0.22 0.22 -0.04 3.65 4.08 3k4pB1 LEU 358 H -0.83 -0.00 0.09 -0.55 8.37 7.08 3k4pB1 LEU 358 HA -0.10 0.12 0.26 -0.75 4.35 3.88 3k4pB1 LEU 358 HB2 -0.21 -0.04 -0.04 -0.04 1.64 1.31 3k4pB1 LEU 358 HB3 -0.03 0.02 0.04 -0.04 1.64 1.62 3k4pB1 LEU 358 HG -1.17 -0.09 0.00 -0.04 1.64 0.35 3k4pB1 LEU 358 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.54 3k4pB1 LEU 358 HD23 -0.26 0.06 -0.06 -0.04 0.89 0.58 3k4pB1 SER 359 H 0.09 0.10 0.16 -0.55 8.46 8.26 3k4pB1 SER 359 HA 0.07 0.06 0.43 -0.75 4.49 4.30 3k4pB1 SER 359 HB2 0.04 0.07 0.12 -0.04 3.95 4.14 3k4pB1 SER 359 HB3 0.06 0.16 0.16 -0.04 3.93 4.27 3k4pB1 THR 360 H 0.07 0.14 0.17 -0.55 8.28 8.10 3k4pB1 THR 360 HA 0.07 0.19 0.60 -0.75 4.39 4.48 3k4pB1 THR 360 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 3k4pB1 THR 360 HG23 -0.20 0.02 -0.00 -0.04 1.22 1.00 3k4pB1 THR 361 H 0.15 -0.09 -0.30 -0.55 8.28 7.49 3k4pB1 THR 361 HA 0.27 0.23 0.64 -0.75 4.39 4.77 3k4pB1 THR 361 HB 0.08 0.04 -0.02 -0.04 4.32 4.38 3k4pB1 THR 361 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 3k4pB1 THR 362 H 0.12 -0.00 -0.01 -0.55 8.28 7.84 3k4pB1 THR 362 HA 0.12 0.21 0.96 -0.75 4.39 4.92 3k4pB1 THR 362 HB -0.05 0.11 -0.15 -0.04 4.32 4.20 3k4pB1 THR 362 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 3k4pB1 VAL 363 H -0.04 0.12 0.06 -0.55 8.24 7.83 3k4pB1 VAL 363 HA -1.41 0.05 0.50 -0.75 4.13 2.52 3k4pB1 VAL 363 HB -0.17 -0.02 0.06 -0.04 2.12 1.95 3k4pB1 VAL 363 HG13 -0.24 -0.01 -0.26 -0.04 0.97 0.41 3k4pB1 VAL 363 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 3k4pB1 GLU 364 H -1.35 0.21 0.18 -0.55 8.60 7.09 3k4pB1 GLU 364 HA -0.16 0.11 0.84 -0.75 4.29 4.33 3k4pB1 GLU 364 HB2 0.10 0.01 0.14 -0.04 2.09 2.30 3k4pB1 GLU 364 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.93 3k4pB1 GLU 364 HG2 -0.08 0.05 -0.03 -0.04 2.34 2.24 3k4pB1 GLU 364 HG3 -0.10 0.11 -0.11 -0.04 2.34 2.19 3k4pB1 ASN 365 H -0.10 0.12 0.08 -0.55 8.53 8.09 3k4pB1 ASN 365 HA -0.10 0.17 0.49 -0.75 4.76 4.57 3k4pB1 ASN 365 HB2 -0.07 -0.03 0.17 -0.04 2.88 2.91 3k4pB1 ASN 365 HB3 -0.06 0.08 0.10 -0.04 2.79 2.87 3k4pB1 ASN 365 HD21 -0.03 0.06 0.04 -0.04 7.03 7.06 3k4pB1 ASN 365 HD22 -0.04 0.07 0.05 -0.04 7.74 7.77 3k4pB1 ILE 366 H -0.18 0.17 0.13 -0.55 8.25 7.82 3k4pB1 ILE 366 HA -0.30 0.18 0.15 -0.75 4.18 3.46 3k4pB1 ILE 366 HB -0.69 0.00 0.05 -0.04 1.89 1.20 3k4pB1 ILE 366 HG12 -2.86 0.10 -0.06 -0.04 1.49 -1.38 3k4pB1 ILE 366 HG13 -0.67 -0.06 0.02 -0.04 1.21 0.46 3k4pB1 ILE 366 HG23 -0.31 0.01 -0.06 -0.04 0.93 0.53 3k4pB1 ILE 366 HD13 -0.83 0.06 -0.34 -0.04 0.88 -0.28 3k4pB1 THR 367 H -0.09 -0.02 -0.28 -0.55 8.28 7.35 3k4pB1 THR 367 HA -0.02 0.18 0.60 -0.75 4.39 4.40 3k4pB1 THR 367 HB -0.02 -0.09 0.05 -0.04 4.32 4.22 3k4pB1 THR 367 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 3k4pB1 GLN 368 H -0.04 -0.03 -0.10 -0.55 8.47 7.76 3k4pB1 GLN 368 HA -0.01 0.09 0.41 -0.75 4.36 4.10 3k4pB1 GLN 368 HB2 -0.04 0.03 0.06 -0.04 2.15 2.17 3k4pB1 GLN 368 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 3k4pB1 GLN 368 HG2 -0.02 0.07 0.07 -0.04 2.40 2.47 3k4pB1 GLN 368 HG3 -0.04 -0.14 0.11 -0.04 2.39 2.27 3k4pB1 GLN 368 HE21 -0.04 0.06 0.07 -0.04 6.97 7.01 3k4pB1 GLN 368 HE22 -0.03 0.04 0.05 -0.04 7.69 7.72 3k4pB1 THR 369 H -0.04 0.40 -0.33 -0.55 8.28 7.76 3k4pB1 THR 369 HA 0.01 0.16 0.57 -0.75 4.39 4.38 3k4pB1 THR 369 HB 0.09 -0.05 0.13 -0.04 4.32 4.46 3k4pB1 THR 369 HG23 0.04 0.00 -0.06 -0.04 1.22 1.17 3k4pB1 ASP 370 H 0.02 0.52 -0.65 -0.55 8.40 7.74 3k4pB1 ASP 370 HA 0.06 0.03 0.34 -0.75 4.63 4.31 3k4pB1 ASP 370 HB2 0.07 0.08 -0.04 -0.04 2.71 2.78 3k4pB1 ASP 370 HB3 0.12 -0.01 -0.18 -0.04 2.70 2.59 3k4pB1 GLY 371 H -0.02 0.54 -0.07 -0.55 8.43 8.34 3k4pB1 GLY 371 HA2 -0.01 -0.07 0.26 -0.51 4.01 3.69 3k4pB1 GLY 371 HA3 0.26 0.14 0.43 -0.51 4.01 4.34 3k4pB1 PHE 372 H 0.15 0.36 -0.40 -0.55 8.34 7.90 3k4pB1 PHE 372 HA -0.20 0.22 0.93 -0.75 4.62 4.81 3k4pB1 PHE 372 HB2 -0.37 0.08 -0.03 -0.04 3.15 2.79 3k4pB1 PHE 372 HB3 -0.10 0.04 0.05 -0.04 3.06 3.01 3k4pB1 PHE 372 HD2 -0.63 0.05 -0.18 -0.04 7.28 6.48 3k4pB1 PHE 372 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.20 3k4pB1 PHE 372 HZ 0.07 -0.09 -0.14 -0.04 7.32 7.12 3k4pB1 SER 373 H -0.96 0.45 0.12 -0.55 8.46 7.53 3k4pB1 SER 373 HA -0.74 0.08 0.32 -0.75 4.49 3.40 3k4pB1 SER 373 HB2 -0.27 -0.03 0.11 -0.04 3.95 3.72 3k4pB1 SER 373 HB3 -0.44 0.22 -0.27 -0.04 3.93 3.39 3k4pB1 SER 374 H -0.30 0.17 0.08 -0.55 8.46 7.86 3k4pB1 SER 374 HA -0.20 0.10 0.39 -0.75 4.49 4.02 3k4pB1 SER 374 HB2 -0.10 -0.06 0.04 -0.04 3.95 3.79 3k4pB1 SER 374 HB3 -0.09 0.05 -0.28 -0.04 3.93 3.57 3k4pB1 ALA 375 H -0.03 0.03 -0.16 -0.55 8.40 7.70 3k4pB1 ALA 375 HA 0.06 0.25 0.05 -0.75 4.34 3.95 3k4pB1 ALA 375 HB3 0.30 -0.03 0.07 -0.04 1.41 1.71 3k4pB1 TRP 376 H 0.21 -0.09 -0.44 -0.55 7.97 7.10 3k4pB1 TRP 376 HA -0.26 0.18 0.61 -0.75 4.62 4.40 3k4pB1 TRP 376 HB2 -0.16 -0.11 -0.05 -0.04 3.23 2.86 3k4pB1 TRP 376 HB3 -0.08 0.14 0.06 -0.04 3.23 3.32 3k4pB1 TRP 376 HD1 0.12 -0.13 -0.28 -0.04 7.22 6.90 3k4pB1 TRP 376 HE1 0.20 -0.01 -0.08 -0.04 10.20 10.26 3k4pB1 TRP 376 HE3 0.03 0.18 0.02 -0.04 7.59 7.77 3k4pB1 TRP 376 HZ2 0.08 -0.04 -0.04 -0.04 7.44 7.39 3k4pB1 TRP 376 HZ3 0.04 0.06 -0.01 -0.04 7.13 7.18 3k4pB1 TRP 376 HH2 0.05 0.00 -0.02 -0.04 7.19 7.18 3k4pB1 THR 377 H -0.07 0.32 -0.39 -0.55 8.28 7.60 3k4pB1 THR 377 HA 0.01 0.27 1.09 -0.75 4.39 5.01 3k4pB1 THR 377 HB 0.05 -0.04 -0.04 -0.04 4.32 4.24 3k4pB1 THR 377 HG23 -0.11 0.00 -0.15 -0.04 1.22 0.92 3k4pB1 VAL 378 H -0.06 0.43 0.16 -0.55 8.24 8.22 3k4pB1 VAL 378 HA -0.03 0.23 0.94 -0.75 4.13 4.51 3k4pB1 VAL 378 HB -0.04 -0.11 0.17 -0.04 2.12 2.10 3k4pB1 VAL 378 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 3k4pB1 VAL 378 HG23 -0.04 -0.04 0.06 -0.04 0.95 0.89 3k4pB1 PRO 379 HA -0.07 0.02 0.54 -0.51 4.44 4.42 3k4pB1 PRO 379 HB2 0.08 0.11 -0.26 -0.04 2.28 2.17 3k4pB1 PRO 379 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 3k4pB1 PRO 379 HG2 0.07 -0.07 -0.20 -0.04 2.03 1.80 3k4pB1 PRO 379 HG3 -0.24 0.12 -0.05 -0.04 2.03 1.82 3k4pB1 PRO 379 HD2 -0.05 0.21 -0.56 -0.04 3.68 3.25 3k4pB1 PRO 379 HD3 -0.10 0.19 -0.41 -0.04 3.65 3.28 3k4pB1 PHE 380 H -0.00 0.63 0.05 -0.55 8.34 8.47 3k4pB1 PHE 380 HA 0.04 0.06 0.47 -0.75 4.62 4.42 3k4pB1 PHE 380 HB2 0.19 0.01 0.06 -0.04 3.15 3.37 3k4pB1 PHE 380 HB3 0.15 -0.20 -0.07 -0.04 3.06 2.90 3k4pB1 PHE 380 HD2 0.15 0.05 -0.25 -0.04 7.28 7.19 3k4pB1 PHE 380 HE2 0.14 0.02 -0.01 -0.04 7.38 7.49 3k4pB1 PHE 380 HZ 0.15 -0.02 0.03 -0.04 7.32 7.45 3k4pB1 ALA 381 H 0.15 0.60 0.16 -0.55 8.40 8.77 3k4pB1 ALA 381 HA 0.05 0.17 0.07 -0.75 4.34 3.88 3k4pB1 ALA 381 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 3k4pB1 SER 382 H 0.03 0.28 -0.35 -0.55 8.46 7.88 3k4pB1 SER 382 HA 0.05 0.04 0.33 -0.75 4.49 4.16 3k4pB1 SER 382 HB2 -0.03 0.23 0.10 -0.04 3.95 4.21 3k4pB1 SER 382 HB3 -0.01 0.09 0.03 -0.04 3.93 4.00 3k4pB1 ARG 383 H -0.13 0.16 0.24 -0.55 8.46 8.18 3k4pB1 ARG 383 HA -0.17 0.28 0.83 -0.75 4.34 4.52 3k4pB1 ARG 383 HB2 -0.20 0.03 0.02 -0.04 1.90 1.71 3k4pB1 ARG 383 HB3 -0.19 0.10 -0.11 -0.04 1.80 1.56 3k4pB1 ARG 383 HG2 -0.68 -0.10 -0.11 -0.04 1.67 0.74 3k4pB1 ARG 383 HG3 -0.32 0.04 -0.07 -0.04 1.67 1.27 3k4pB1 ARG 383 HD2 -0.24 -0.11 0.15 -0.04 3.22 2.98 3k4pB1 ARG 383 HD3 -0.38 -0.02 -0.05 -0.04 3.22 2.72 3k4pB1 LEU 384 H -0.14 0.73 0.36 -0.55 8.37 8.77 3k4pB1 LEU 384 HA -0.10 0.21 1.03 -0.75 4.35 4.74 3k4pB1 LEU 384 HB2 -0.02 0.01 0.09 -0.04 1.64 1.67 3k4pB1 LEU 384 HB3 -0.04 -0.07 0.24 -0.04 1.64 1.74 3k4pB1 LEU 384 HG 0.08 0.01 -0.41 -0.04 1.64 1.28 3k4pB1 LEU 384 HD13 0.05 0.04 -0.04 -0.04 0.93 0.94 3k4pB1 LEU 384 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.82 3k4pB1 TYR 385 H -0.01 0.67 0.31 -0.55 8.29 8.71 3k4pB1 TYR 385 HA 0.10 0.34 1.24 -0.75 4.56 5.48 3k4pB1 TYR 385 HB2 0.15 -0.12 0.15 -0.04 3.06 3.19 3k4pB1 TYR 385 HB3 0.22 0.09 -0.04 -0.04 2.98 3.20 3k4pB1 TYR 385 HD2 0.18 0.05 -0.06 -0.04 7.15 7.28 3k4pB1 TYR 385 HE2 0.18 -0.00 -0.10 -0.04 6.85 6.89 3k4pB1 VAL 386 H 0.20 0.61 0.30 -0.55 8.24 8.80 3k4pB1 VAL 386 HA 0.10 0.23 1.08 -0.75 4.13 4.79 3k4pB1 VAL 386 HB 0.25 -0.08 0.17 -0.04 2.12 2.42 3k4pB1 VAL 386 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 3k4pB1 VAL 386 HG23 0.14 -0.01 -0.09 -0.04 0.95 0.95 3k4pB1 GLU 387 H 0.08 0.69 0.31 -0.55 8.60 9.13 3k4pB1 GLU 387 HA 0.18 0.30 0.92 -0.75 4.29 4.93 3k4pB1 GLU 387 HB2 0.09 -0.03 -0.01 -0.04 2.09 2.10 3k4pB1 GLU 387 HB3 0.06 0.07 0.20 -0.04 1.99 2.27 3k4pB1 GLU 387 HG2 0.16 -0.07 -0.22 -0.04 2.34 2.17 3k4pB1 GLU 387 HG3 0.09 -0.04 -0.01 -0.04 2.34 2.34 3k4pB1 MET 388 H 0.18 0.48 0.32 -0.55 8.47 8.90 3k4pB1 MET 388 HA -0.01 0.27 0.74 -0.75 4.52 4.77 3k4pB1 MET 388 HB2 -0.14 0.01 -0.10 -0.04 2.15 1.89 3k4pB1 MET 388 HB3 0.10 -0.02 0.06 -0.04 2.03 2.13 3k4pB1 MET 388 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.49 3k4pB1 MET 388 HG3 -0.06 -0.03 -0.10 -0.04 2.56 2.32 3k4pB1 MET 388 HE3 -0.36 0.04 -0.01 -0.04 2.10 1.73 3k4pB1 MET 389 H 0.01 0.57 0.33 -0.55 8.47 8.83 3k4pB1 MET 389 HA 0.04 0.14 1.06 -0.75 4.52 5.00 3k4pB1 MET 389 HB2 0.02 -0.02 -0.26 -0.04 2.15 1.85 3k4pB1 MET 389 HB3 0.04 -0.01 -0.22 -0.04 2.03 1.79 3k4pB1 MET 389 HG2 0.01 0.14 -0.05 -0.04 2.63 2.68 3k4pB1 MET 389 HG3 0.01 -0.08 -0.29 -0.04 2.56 2.15 3k4pB1 MET 389 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 3k4pB1 GLN 390 H 0.02 0.87 0.39 -0.55 8.47 9.21 3k4pB1 GLN 390 HA 0.01 0.13 0.91 -0.75 4.36 4.66 3k4pB1 GLN 390 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 3k4pB1 GLN 390 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3k4pB1 GLN 390 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3k4pB1 GLN 390 HG3 0.01 0.09 0.03 -0.04 2.39 2.47 3k4pB1 GLN 390 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 3k4pB1 GLN 390 HE22 0.01 0.11 -0.05 -0.04 7.69 7.73 3k4pB1 CYS 391 H 0.01 0.29 0.15 -0.55 8.50 8.40 3k4pB1 CYS 391 HA 0.00 0.31 1.00 -0.75 4.58 5.13 3k4pB1 CYS 391 HB2 0.00 0.01 -0.06 -0.04 2.97 2.88 3k4pB1 CYS 391 HB3 0.00 -0.13 -0.05 -0.04 2.97 2.75 3k4pB1 GLN 392 H 0.00 0.09 0.04 -0.55 8.47 8.06 3k4pB1 GLN 392 HA 0.00 0.13 0.32 -0.75 4.36 4.06 3k4pB1 GLN 392 HB2 -0.00 -0.02 0.28 -0.04 2.15 2.37 3k4pB1 GLN 392 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 3k4pB1 GLN 392 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 3k4pB1 GLN 392 HG3 -0.00 0.06 0.08 -0.04 2.39 2.49 3k4pB1 GLN 392 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.90 3k4pB1 GLN 392 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3k4pB1 ALA 393 H 0.00 0.04 -0.01 -0.55 8.40 7.88 3k4pB1 ALA 393 HA 0.00 0.11 0.25 -0.75 4.34 3.95 3k4pB1 ALA 393 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 3k4pB1 GLU 394 H 0.00 0.37 -0.58 -0.55 8.60 7.84 3k4pB1 GLU 394 HA 0.00 0.11 0.81 -0.75 4.29 4.46 3k4pB1 GLU 394 HB2 0.00 0.01 -0.19 -0.04 2.09 1.87 3k4pB1 GLU 394 HB3 0.00 -0.03 -0.09 -0.04 1.99 1.83 3k4pB1 GLU 394 HG2 0.00 0.06 -0.09 -0.04 2.34 2.27 3k4pB1 GLU 394 HG3 0.00 -0.08 -0.33 -0.04 2.34 1.88 3k4pB1 GLN 395 H 0.00 0.09 0.17 -0.55 8.47 8.18 3k4pB1 GLN 395 HA 0.00 0.17 0.43 -0.75 4.36 4.21 3k4pB1 GLN 395 HB2 0.01 -0.01 0.02 -0.04 2.15 2.12 3k4pB1 GLN 395 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 3k4pB1 GLN 395 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 3k4pB1 GLN 395 HG3 0.00 -0.07 0.18 -0.04 2.39 2.46 3k4pB1 GLN 395 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 3k4pB1 GLN 395 HE22 0.00 0.02 0.05 -0.04 7.69 7.72 3k4pB1 GLU 396 H 0.00 -0.04 -0.15 -0.55 8.60 7.87 3k4pB1 GLU 396 HA 0.01 0.22 0.64 -0.75 4.29 4.41 3k4pB1 GLU 396 HB2 0.01 -0.09 0.07 -0.04 2.09 2.03 3k4pB1 GLU 396 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 3k4pB1 GLU 396 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 3k4pB1 GLU 396 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 3k4pB1 PRO 397 HA 0.01 0.25 0.70 -0.51 4.44 4.88 3k4pB1 PRO 397 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 3k4pB1 PRO 397 HB3 0.01 0.09 0.06 -0.04 2.02 2.14 3k4pB1 PRO 397 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 3k4pB1 PRO 397 HG3 0.02 0.12 0.12 -0.04 2.03 2.26 3k4pB1 PRO 397 HD2 0.01 -0.11 0.25 -0.04 3.68 3.79 3k4pB1 PRO 397 HD3 0.01 0.17 0.29 -0.04 3.65 4.08 3k4pB1 LEU 398 H -0.01 0.63 0.39 -0.55 8.37 8.83 3k4pB1 LEU 398 HA -0.02 0.08 0.91 -0.75 4.35 4.56 3k4pB1 LEU 398 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 3k4pB1 LEU 398 HB3 -0.02 0.02 -0.16 -0.04 1.64 1.43 3k4pB1 LEU 398 HG -0.00 0.07 -0.06 -0.04 1.64 1.61 3k4pB1 LEU 398 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3k4pB1 LEU 398 HD23 -0.00 -0.02 -0.29 -0.04 0.89 0.53 3k4pB1 VAL 399 H -0.09 0.79 0.32 -0.55 8.24 8.72 3k4pB1 VAL 399 HA -0.11 0.28 0.89 -0.75 4.13 4.43 3k4pB1 VAL 399 HB -0.35 -0.08 0.14 -0.04 2.12 1.79 3k4pB1 VAL 399 HG13 -0.60 0.01 -0.14 -0.04 0.97 0.21 3k4pB1 VAL 399 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.72 3k4pB1 ARG 400 H -0.06 0.65 0.33 -0.55 8.46 8.84 3k4pB1 ARG 400 HA -0.10 0.19 0.76 -0.75 4.34 4.44 3k4pB1 ARG 400 HB2 -0.03 -0.01 -0.13 -0.04 1.90 1.69 3k4pB1 ARG 400 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.68 3k4pB1 ARG 400 HG2 0.04 -0.05 -0.31 -0.04 1.67 1.30 3k4pB1 ARG 400 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.63 3k4pB1 ARG 400 HD2 0.02 0.04 -0.08 -0.04 3.22 3.16 3k4pB1 ARG 400 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.08 3k4pB1 VAL 401 H -0.04 0.28 0.19 -0.55 8.24 8.11 3k4pB1 VAL 401 HA 0.04 0.30 1.15 -0.75 4.13 4.87 3k4pB1 VAL 401 HB -0.06 0.09 0.14 -0.04 2.12 2.25 3k4pB1 VAL 401 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 3k4pB1 VAL 401 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 3k4pB1 LEU 402 H 0.13 0.56 0.34 -0.55 8.37 8.86 3k4pB1 LEU 402 HA 0.03 0.38 1.05 -0.75 4.35 5.06 3k4pB1 LEU 402 HB2 0.16 -0.09 -0.00 -0.04 1.64 1.67 3k4pB1 LEU 402 HB3 0.05 -0.12 -0.26 -0.04 1.64 1.27 3k4pB1 LEU 402 HG 0.07 0.08 -0.30 -0.04 1.64 1.45 3k4pB1 LEU 402 HD13 0.20 -0.01 -0.21 -0.04 0.93 0.88 3k4pB1 LEU 402 HD23 0.12 0.02 -0.20 -0.04 0.89 0.79 3k4pB1 VAL 403 H -0.00 0.72 0.22 -0.55 8.24 8.63 3k4pB1 VAL 403 HA -0.05 0.14 1.02 -0.75 4.13 4.48 3k4pB1 VAL 403 HB 0.07 0.05 0.19 -0.04 2.12 2.39 3k4pB1 VAL 403 HG13 0.11 0.04 0.05 -0.04 0.97 1.12 3k4pB1 VAL 403 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 3k4pB1 ASN 404 H -0.12 0.67 0.33 -0.55 8.53 8.86 3k4pB1 ASN 404 HA -0.01 0.03 0.37 -0.75 4.76 4.39 3k4pB1 ASN 404 HB2 -0.19 0.20 0.15 -0.04 2.88 3.00 3k4pB1 ASN 404 HB3 -0.04 -0.04 0.25 -0.04 2.79 2.92 3k4pB1 ASN 404 HD21 -0.05 0.18 -0.14 -0.04 7.03 6.99 3k4pB1 ASN 404 HD22 -0.09 0.35 -0.16 -0.04 7.74 7.79 3k4pB1 ASP 405 H -0.08 0.13 -0.31 -0.55 8.40 7.59 3k4pB1 ASP 405 HA 0.05 0.05 0.17 -0.75 4.63 4.14 3k4pB1 ASP 405 HB2 -0.01 -0.05 0.27 -0.04 2.71 2.88 3k4pB1 ASP 405 HB3 0.04 -0.02 0.16 -0.04 2.70 2.84 3k4pB1 ARG 406 H -0.05 0.28 -0.46 -0.55 8.46 7.68 3k4pB1 ARG 406 HA -0.03 0.13 0.74 -0.75 4.34 4.44 3k4pB1 ARG 406 HB2 -0.15 -0.02 -0.07 -0.04 1.90 1.63 3k4pB1 ARG 406 HB3 -0.04 0.19 0.12 -0.04 1.80 2.03 3k4pB1 ARG 406 HG2 0.04 0.19 -0.29 -0.04 1.67 1.57 3k4pB1 ARG 406 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.54 3k4pB1 ARG 406 HD2 0.07 -0.06 -0.03 -0.04 3.22 3.16 3k4pB1 ARG 406 HD3 0.17 0.03 -0.01 -0.04 3.22 3.37 3k4pB1 VAL 407 H 0.01 0.19 0.10 -0.55 8.24 7.99 3k4pB1 VAL 407 HA 0.02 0.18 0.71 -0.75 4.13 4.29 3k4pB1 VAL 407 HB 0.01 -0.11 0.03 -0.04 2.12 2.00 3k4pB1 VAL 407 HG13 0.00 0.03 -0.14 -0.04 0.97 0.81 3k4pB1 VAL 407 HG23 0.02 0.04 -0.21 -0.04 0.95 0.77 3k4pB1 VAL 408 H -0.01 0.61 0.33 -0.55 8.24 8.63 3k4pB1 VAL 408 HA -0.01 0.15 0.85 -0.75 4.13 4.37 3k4pB1 VAL 408 HB -0.06 -0.06 0.09 -0.04 2.12 2.05 3k4pB1 VAL 408 HG13 -0.24 0.01 -0.03 -0.04 0.97 0.66 3k4pB1 VAL 408 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 3k4pB1 PRO 409 HA -0.06 0.07 0.55 -0.51 4.44 4.48 3k4pB1 PRO 409 HB2 -0.17 0.04 0.03 -0.04 2.28 2.14 3k4pB1 PRO 409 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.92 3k4pB1 PRO 409 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 3k4pB1 PRO 409 HG3 -0.02 -0.01 0.01 -0.04 2.03 1.97 3k4pB1 PRO 409 HD2 -0.01 0.11 0.20 -0.04 3.68 3.95 3k4pB1 PRO 409 HD3 0.00 0.25 0.12 -0.04 3.65 3.99 3k4pB1 LEU 410 H -0.08 0.36 0.25 -0.55 8.37 8.36 3k4pB1 LEU 410 HA 0.04 0.05 0.43 -0.75 4.35 4.11 3k4pB1 LEU 410 HB2 -0.01 -0.10 -0.07 -0.04 1.64 1.42 3k4pB1 LEU 410 HB3 0.15 0.07 -0.01 -0.04 1.64 1.81 3k4pB1 LEU 410 HG -0.12 0.26 0.26 -0.04 1.64 1.99 3k4pB1 LEU 410 HD13 -0.50 -0.03 -0.03 -0.04 0.93 0.33 3k4pB1 LEU 410 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.71 3k4pB1 HIS 411 H 0.20 0.20 0.13 -0.55 8.41 8.41 3k4pB1 HIS 411 HA 0.03 0.17 0.93 -0.75 4.63 5.00 3k4pB1 HIS 411 HB2 0.01 0.15 0.11 -0.04 3.26 3.49 3k4pB1 HIS 411 HB3 0.01 -0.05 0.08 -0.04 3.20 3.20 3k4pB1 HIS 411 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 3k4pB1 HIS 411 HE1 -0.05 0.06 -0.09 -0.04 7.75 7.63 3k4pB1 GLY 412 H 0.11 0.14 0.14 -0.55 8.43 8.28 3k4pB1 GLY 412 HA2 0.06 -0.01 0.32 -0.51 4.01 3.87 3k4pB1 GLY 412 HA3 0.06 0.19 0.49 -0.51 4.01 4.23 3k4pB1 CYS 413 H 0.06 0.17 -0.21 -0.55 8.50 7.97 3k4pB1 CYS 413 HA 0.04 0.13 0.49 -0.75 4.58 4.48 3k4pB1 CYS 413 HB2 0.07 -0.07 -0.21 -0.04 2.97 2.72 3k4pB1 CYS 413 HB3 0.08 0.26 -0.39 -0.04 2.97 2.88 3k4pB1 PRO 414 HA 0.01 0.10 0.44 -0.51 4.44 4.47 3k4pB1 PRO 414 HB2 0.01 -0.01 0.18 -0.04 2.28 2.41 3k4pB1 PRO 414 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3k4pB1 PRO 414 HG2 0.01 -0.01 0.08 -0.04 2.03 2.08 3k4pB1 PRO 414 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 3k4pB1 PRO 414 HD2 0.03 0.02 0.08 -0.04 3.68 3.77 3k4pB1 PRO 414 HD3 0.03 0.16 0.14 -0.04 3.65 3.93 3k4pB1 VAL 415 H -0.02 0.34 0.27 -0.55 8.24 8.28 3k4pB1 VAL 415 HA -0.02 0.17 0.41 -0.75 4.13 3.93 3k4pB1 VAL 415 HB -0.05 0.07 -0.17 -0.04 2.12 1.93 3k4pB1 VAL 415 HG13 -0.07 -0.04 -0.24 -0.04 0.97 0.58 3k4pB1 VAL 415 HG23 -0.08 0.01 0.06 -0.04 0.95 0.89 3k4pB1 ASP 416 H -0.02 0.35 0.24 -0.55 8.40 8.42 3k4pB1 ASP 416 HA -0.01 0.20 0.73 -0.75 4.63 4.80 3k4pB1 ASP 416 HB2 -0.01 -0.10 0.18 -0.04 2.71 2.75 3k4pB1 ASP 416 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 3k4pB1 ALA 417 H -0.01 0.16 0.13 -0.55 8.40 8.14 3k4pB1 ALA 417 HA -0.01 0.16 0.36 -0.75 4.34 4.10 3k4pB1 ALA 417 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3k4pB1 LEU 418 H -0.01 -0.03 -0.46 -0.55 8.37 7.32 3k4pB1 LEU 418 HA -0.01 0.23 0.77 -0.75 4.35 4.59 3k4pB1 LEU 418 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 3k4pB1 LEU 418 HB3 -0.00 0.13 0.13 -0.04 1.64 1.85 3k4pB1 LEU 418 HG -0.00 -0.14 -0.11 -0.04 1.64 1.34 3k4pB1 LEU 418 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 3k4pB1 LEU 418 HD23 -0.00 0.05 -0.04 -0.04 0.89 0.85 3k4pB1 GLY 419 H -0.02 0.37 -0.32 -0.55 8.43 7.91 3k4pB1 GLY 419 HA2 -0.04 0.03 0.29 -0.51 4.01 3.77 3k4pB1 GLY 419 HA3 -0.03 0.15 0.44 -0.51 4.01 4.06 3k4pB1 ARG 420 H -0.03 -0.09 -0.17 -0.55 8.46 7.61 3k4pB1 ARG 420 HA -0.08 0.37 0.63 -0.75 4.34 4.51 3k4pB1 ARG 420 HB2 -0.03 -0.16 -0.15 -0.04 1.90 1.53 3k4pB1 ARG 420 HB3 -0.05 0.13 -0.17 -0.04 1.80 1.67 3k4pB1 ARG 420 HG2 -0.03 0.10 -0.24 -0.04 1.67 1.46 3k4pB1 ARG 420 HG3 -0.02 -0.06 -0.33 -0.04 1.67 1.22 3k4pB1 ARG 420 HD2 -0.01 0.01 -0.22 -0.04 3.22 2.96 3k4pB1 ARG 420 HD3 -0.01 0.08 -0.13 -0.04 3.22 3.11 3k4pB1 CYS 421 H -0.10 0.47 0.30 -0.55 8.50 8.63 3k4pB1 CYS 421 HA -0.00 0.24 0.82 -0.75 4.58 4.89 3k4pB1 CYS 421 HB2 0.04 0.02 -0.01 -0.04 2.97 2.97 3k4pB1 CYS 421 HB3 0.08 -0.02 -0.06 -0.04 2.97 2.93 3k4pB1 THR 422 H 0.01 0.16 0.09 -0.55 8.28 8.00 3k4pB1 THR 422 HA 0.00 0.27 0.73 -0.75 4.39 4.63 3k4pB1 THR 422 HB 0.01 0.04 0.08 -0.04 4.32 4.42 3k4pB1 THR 422 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 3k4pB1 ARG 423 H 0.01 0.66 0.29 -0.55 8.46 8.87 3k4pB1 ARG 423 HA 0.07 0.07 0.22 -0.75 4.34 3.94 3k4pB1 ARG 423 HB2 -0.03 0.06 0.03 -0.04 1.90 1.91 3k4pB1 ARG 423 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.88 3k4pB1 ARG 423 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 3k4pB1 ARG 423 HG3 -0.09 0.14 -0.04 -0.04 1.67 1.63 3k4pB1 ARG 423 HD2 -0.01 -0.12 -0.41 -0.04 3.22 2.64 3k4pB1 ARG 423 HD3 -0.07 0.13 -0.25 -0.04 3.22 2.99 3k4pB1 ASP 424 H 0.02 0.09 -0.09 -0.55 8.40 7.88 3k4pB1 ASP 424 HA 0.01 0.14 0.37 -0.75 4.63 4.39 3k4pB1 ASP 424 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 3k4pB1 ASP 424 HB3 0.01 0.03 -0.01 -0.04 2.70 2.68 3k4pB1 SER 425 H 0.04 0.10 -0.33 -0.55 8.46 7.73 3k4pB1 SER 425 HA 0.02 0.09 0.46 -0.75 4.49 4.31 3k4pB1 SER 425 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 3k4pB1 SER 425 HB3 0.03 -0.06 0.06 -0.04 3.93 3.92 3k4pB1 PHE 426 H 0.18 0.56 -0.12 -0.55 8.34 8.41 3k4pB1 PHE 426 HA -0.00 0.06 0.41 -0.75 4.62 4.33 3k4pB1 PHE 426 HB2 -0.02 -0.05 -0.03 -0.04 3.15 3.01 3k4pB1 PHE 426 HB3 -0.03 0.09 0.02 -0.04 3.06 3.10 3k4pB1 PHE 426 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.12 3k4pB1 PHE 426 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 3k4pB1 PHE 426 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 3k4pB1 VAL 427 H 0.04 0.44 -0.31 -0.55 8.24 7.87 3k4pB1 VAL 427 HA -0.23 0.05 0.37 -0.75 4.13 3.57 3k4pB1 VAL 427 HB -0.02 0.05 0.15 -0.04 2.12 2.26 3k4pB1 VAL 427 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 3k4pB1 VAL 427 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3k4pB1 ARG 428 H -0.03 0.50 -0.03 -0.55 8.46 8.35 3k4pB1 ARG 428 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 3k4pB1 ARG 428 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 3k4pB1 ARG 428 HB3 -0.01 0.09 0.19 -0.04 1.80 2.03 3k4pB1 ARG 428 HG2 -0.01 -0.00 -0.11 -0.04 1.67 1.51 3k4pB1 ARG 428 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 3k4pB1 ARG 428 HD2 0.00 -0.04 0.01 -0.04 3.22 3.16 3k4pB1 ARG 428 HD3 0.00 0.07 -0.04 -0.04 3.22 3.21 3k4pB1 GLY 429 H -0.08 0.40 -0.51 -0.55 8.43 7.69 3k4pB1 GLY 429 HA2 -0.02 -0.02 0.48 -0.51 4.01 3.93 3k4pB1 GLY 429 HA3 -0.05 0.14 0.33 -0.51 4.01 3.92 3k4pB1 LEU 430 H -0.18 0.58 -0.38 -0.55 8.37 7.85 3k4pB1 LEU 430 HA -0.05 0.07 0.68 -0.75 4.35 4.30 3k4pB1 LEU 430 HB2 -0.19 0.12 0.19 -0.04 1.64 1.72 3k4pB1 LEU 430 HB3 -0.10 -0.17 0.21 -0.04 1.64 1.54 3k4pB1 LEU 430 HG -0.71 0.31 0.07 -0.04 1.64 1.27 3k4pB1 LEU 430 HD13 -0.42 -0.04 0.00 -0.04 0.93 0.43 3k4pB1 LEU 430 HD23 -0.23 0.02 -0.01 -0.04 0.89 0.63 3k4pB1 SER 431 H -0.01 0.40 -0.61 -0.55 8.46 7.70 3k4pB1 SER 431 HA -0.02 0.06 0.47 -0.75 4.49 4.24 3k4pB1 SER 431 HB2 0.02 -0.06 -0.03 -0.04 3.95 3.83 3k4pB1 SER 431 HB3 -0.00 0.10 0.10 -0.04 3.93 4.08 3k4pB1 PHE 432 H 0.15 0.24 -0.19 -0.55 8.34 8.00 3k4pB1 PHE 432 HA -0.00 0.07 0.41 -0.75 4.62 4.34 3k4pB1 PHE 432 HB2 -0.00 0.05 0.10 -0.04 3.15 3.26 3k4pB1 PHE 432 HB3 -0.01 0.09 0.15 -0.04 3.06 3.25 3k4pB1 PHE 432 HD2 0.01 0.08 -0.03 -0.04 7.28 7.30 3k4pB1 PHE 432 HE2 0.02 0.08 -0.20 -0.04 7.38 7.24 3k4pB1 PHE 432 HZ 0.01 -0.08 -0.15 -0.04 7.32 7.05 3k4pB1 ALA 433 H 0.13 0.26 -0.08 -0.55 8.40 8.16 3k4pB1 ALA 433 HA -0.21 -0.10 0.34 -0.75 4.34 3.62 3k4pB1 ALA 433 HB3 0.01 0.08 0.07 -0.04 1.41 1.53 3k4pB1 ARG 434 H -0.05 0.34 -0.42 -0.55 8.46 7.78 3k4pB1 ARG 434 HA -0.06 0.06 0.24 -0.75 4.34 3.83 3k4pB1 ARG 434 HB2 -0.04 0.01 0.15 -0.04 1.90 1.97 3k4pB1 ARG 434 HB3 -0.04 -0.05 -0.00 -0.04 1.80 1.66 3k4pB1 ARG 434 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 3k4pB1 ARG 434 HG3 -0.06 0.12 -0.04 -0.04 1.67 1.65 3k4pB1 ARG 434 HD2 -0.04 -0.06 -0.07 -0.04 3.22 3.01 3k4pB1 ARG 434 HD3 -0.05 -0.02 -0.12 -0.04 3.22 3.00 3k4pB1 SER 435 H -0.10 0.50 -0.26 -0.55 8.46 8.06 3k4pB1 SER 435 HA -0.05 0.08 0.55 -0.75 4.49 4.31 3k4pB1 SER 435 HB2 -0.05 -0.08 0.13 -0.04 3.95 3.92 3k4pB1 SER 435 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.93 3k4pB1 GLY 436 H -0.14 0.41 -0.48 -0.55 8.43 7.68 3k4pB1 GLY 436 HA2 -0.12 -0.06 0.28 -0.51 4.01 3.60 3k4pB1 GLY 436 HA3 -0.05 0.10 0.75 -0.51 4.01 4.30 3k4pB1 GLY 437 H -0.43 0.53 0.07 -0.55 8.43 8.06 3k4pB1 GLY 437 HA2 -1.47 0.09 0.25 -0.51 4.01 2.37 3k4pB1 GLY 437 HA3 -0.77 -0.08 0.36 -0.51 4.01 3.00 3k4pB1 ASP 438 H 0.00 0.11 0.13 -0.55 8.40 8.09 3k4pB1 ASP 438 HA 0.02 0.22 0.82 -0.75 4.63 4.94 3k4pB1 ASP 438 HB2 0.07 0.03 0.12 -0.04 2.71 2.89 3k4pB1 ASP 438 HB3 0.03 -0.05 0.18 -0.04 2.70 2.81 3k4pB1 TRP 439 H 0.18 0.61 -0.13 -0.55 7.97 8.08 3k4pB1 TRP 439 HA -0.05 -0.00 0.36 -0.75 4.62 4.17 3k4pB1 TRP 439 HB2 -0.05 0.07 0.16 -0.04 3.23 3.37 3k4pB1 TRP 439 HB3 -0.00 0.07 0.07 -0.04 3.23 3.32 3k4pB1 TRP 439 HD1 0.17 0.05 -0.10 -0.04 7.22 7.30 3k4pB1 TRP 439 HE1 0.30 0.08 0.03 -0.04 10.20 10.57 3k4pB1 TRP 439 HE3 -0.05 0.11 -0.01 -0.04 7.59 7.60 3k4pB1 TRP 439 HZ2 0.14 0.07 -0.15 -0.04 7.44 7.46 3k4pB1 TRP 439 HZ3 -0.05 0.08 -0.05 -0.04 7.13 7.07 3k4pB1 TRP 439 HH2 0.03 -0.14 -0.07 -0.04 7.19 6.97 3k4pB1 ALA 440 H 0.13 0.20 -0.34 -0.55 8.40 7.85 3k4pB1 ALA 440 HA 0.19 0.07 0.34 -0.75 4.34 4.19 3k4pB1 ALA 440 HB3 0.08 0.03 0.05 -0.04 1.41 1.54 3k4pB1 GLU 441 H -0.07 0.58 -0.38 -0.55 8.60 8.19 3k4pB1 GLU 441 HA -0.05 -0.01 0.49 -0.75 4.29 3.96 3k4pB1 GLU 441 HB2 -0.08 0.16 0.06 -0.04 2.09 2.19 3k4pB1 GLU 441 HB3 -0.06 -0.03 0.12 -0.04 1.99 1.98 3k4pB1 GLU 441 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.21 3k4pB1 GLU 441 HG3 -0.01 0.00 0.03 -0.04 2.34 2.33 3k4pB1 CYS 442 H -0.46 0.55 -0.40 -0.55 8.50 7.63 3k4pB1 CYS 442 HA -0.57 -0.04 0.45 -0.75 4.58 3.67 3k4pB1 CYS 442 HB2 -1.79 0.21 0.14 -0.04 2.97 1.49 3k4pB1 CYS 442 HB3 -1.63 -0.18 0.17 -0.04 2.97 1.29 3k4pB1 PHE 443 H -0.18 0.07 -0.43 -0.55 8.34 7.25 3k4pB1 PHE 443 HA -0.07 0.19 0.89 -0.75 4.62 4.87 3k4pB1 PHE 443 HB2 -0.05 0.05 0.05 -0.04 3.15 3.16 3k4pB1 PHE 443 HB3 -0.03 0.02 0.02 -0.04 3.06 3.02 3k4pB1 PHE 443 HD2 -0.07 0.06 0.00 -0.04 7.28 7.23 3k4pB1 PHE 443 HE2 -0.03 0.06 0.03 -0.04 7.38 7.41 3k4pB1 PHE 443 HZ 0.11 0.03 -0.02 -0.04 7.32 7.40 3k4pB1 ALA 444 H 0.06 0.12 0.05 -0.55 8.40 8.08 3k4pB1 ALA 444 HA 0.03 0.24 0.73 -0.75 4.34 4.59 3k4pB1 ALA 444 HB3 0.02 0.02 0.07 -0.04 1.41 1.48