============================================================================= 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 8 0.840 7.276 9.199 52.387 -99.200 -91.000 HIS 16 0.900 10.397 14.142 57.050 -99.200 -91.000 TRP 18 1.040 5.760 7.427 61.151 -99.200 -91.000 TRP6 18 1.020 5.318 7.185 58.837 -99.200 -91.000 TYR 21 0.840 9.695 0.412 63.032 -99.200 -91.000 PHE 24 1.000 17.502 9.774 52.253 -99.200 -91.000 PHE 25 1.000 13.587 12.554 57.825 -99.200 -91.000 TYR 55 0.840 5.398 -6.780 53.247 -99.200 -91.000 TYR 64 0.840 3.159 -4.697 64.533 -99.200 -91.000 PHE 78 1.000 -14.852 -1.738 65.107 -99.200 -91.000 PHE 82 1.000 -9.033 5.139 67.798 -99.200 -91.000 PHE 84 1.000 -8.170 2.539 60.477 -99.200 -91.000 TYR 88 0.840 -5.854 -2.499 58.274 -99.200 -91.000 TYR 90 0.840 -1.386 -7.466 59.872 -99.200 -91.000 PHE 100 1.000 8.806 4.290 50.106 -99.200 -91.000 PHE 112 1.000 28.354 5.445 45.560 -99.200 -91.000 TYR 113 0.840 27.144 7.146 37.467 -99.200 -91.000 TYR 116 0.840 30.279 10.372 46.536 -99.200 -91.000 PHE 126 1.000 35.052 -6.216 47.710 -99.200 -91.000 PHE 142 1.000 23.931 1.840 46.278 -99.200 -91.000 PHE 146 1.000 27.564 2.601 40.532 -99.200 -91.000 PHE 174 1.000 31.195 -15.696 59.215 -99.200 -91.000 HIS 180 0.900 23.177 -6.752 67.119 -99.200 -91.000 PHE 186 1.000 24.863 -4.986 72.268 -99.200 -91.000 PHE 199 1.000 9.372 8.493 76.142 -99.200 -91.000 PHE 203 1.000 4.510 7.054 74.102 -99.200 -91.000 HIS 214 0.900 -12.616 8.150 70.260 -99.200 -91.000 PHE 234 1.000 6.786 -2.038 60.443 -99.200 -91.000 PHE 249 1.000 -3.738 0.477 61.714 -99.200 -91.000 PHE 253 1.000 -1.922 6.172 67.421 -99.200 -91.000 HIS 255 0.900 3.696 17.562 64.808 -99.200 -91.000 TRP 258 1.040 2.046 10.384 64.656 -99.200 -91.000 TRP6 258 1.020 2.643 8.102 64.614 -99.200 -91.000 TYR 261 0.840 6.332 5.176 66.910 -99.200 -91.000 TYR 263 0.840 13.514 11.455 73.688 -99.200 -91.000 TYR 270 0.840 22.371 7.666 73.988 -99.200 -91.000 TYR 271 0.840 19.623 5.540 77.406 -99.200 -91.000 TYR 273 0.840 20.851 -2.466 69.144 -99.200 -91.000 PHE 287 1.000 31.844 -0.017 58.207 -99.200 -91.000 HIS 303 0.900 41.547 -6.688 69.952 -99.200 -91.000 PHE 317 1.000 38.606 -5.152 54.356 -99.200 -91.000 TYR 324 0.840 36.764 -0.171 49.532 -99.200 -91.000 PHE 327 1.000 23.929 -2.207 49.689 -99.200 -91.000 HIS 329 0.900 20.361 -6.271 59.255 -99.200 -91.000 PHE 337 1.000 25.895 5.740 61.037 -99.200 -91.000 PHE 338 1.000 25.685 7.029 69.331 -99.200 -91.000 TYR 343 0.840 25.292 10.931 65.374 -99.200 -91.000 TYR 363 0.840 20.556 9.214 68.563 -99.200 -91.000 TRP 367 1.040 16.770 14.442 62.082 -99.200 -91.000 TRP6 367 1.020 18.012 16.460 62.253 -99.200 -91.000 PHE 371 1.000 11.370 0.987 57.386 -99.200 -91.000 TYR 376 0.840 26.369 9.149 50.285 -99.200 -91.000 PHE 377 1.000 31.237 6.687 57.365 -99.200 -91.000 HIS 402 0.900 32.393 15.235 68.136 -99.200 -91.000 PHE 417 1.000 37.891 9.659 61.046 -99.200 -91.000 TRP 423 1.040 36.720 2.894 73.334 -99.200 -91.000 TRP6 423 1.020 34.818 2.018 72.235 -99.200 -91.000 TRP 430 1.040 35.310 -7.993 71.313 -99.200 -91.000 TRP6 430 1.020 33.278 -7.647 70.178 -99.200 -91.000 PHE 434 1.000 33.583 -12.488 74.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qwoA1 CYS 8 HA -0.13 -0.07 0.15 -0.75 4.58 3.77 1qwoA1 CYS 8 HB2 0.03 0.14 -0.04 -0.04 2.97 3.05 1qwoA1 CYS 8 HB3 -0.53 -0.12 -0.06 -0.04 2.97 2.22 1qwoA1 ASP 9 H 0.14 0.29 0.07 -0.55 8.40 8.35 1qwoA1 ASP 9 HA 0.20 0.29 0.60 -0.75 4.63 4.97 1qwoA1 ASP 9 HB2 0.73 -0.00 -0.12 -0.04 2.71 3.28 1qwoA1 ASP 9 HB3 0.37 -0.03 0.05 -0.04 2.70 3.05 1qwoA1 THR 10 H 0.12 0.56 0.18 -0.55 8.28 8.59 1qwoA1 THR 10 HA 0.08 0.21 0.78 -0.75 4.39 4.71 1qwoA1 THR 10 HB 0.05 -0.10 0.13 -0.04 4.32 4.36 1qwoA1 THR 10 HG23 0.03 0.04 -0.20 -0.04 1.22 1.05 1qwoA1 VAL 11 H 0.06 0.17 0.12 -0.55 8.24 8.04 1qwoA1 VAL 11 HA 0.09 0.12 0.41 -0.75 4.13 4.00 1qwoA1 VAL 11 HB 0.05 -0.07 0.12 -0.04 2.12 2.17 1qwoA1 VAL 11 HG13 0.05 0.06 -0.15 -0.04 0.97 0.89 1qwoA1 VAL 11 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 1qwoA1 ASP 12 H 0.07 0.02 -0.12 -0.55 8.40 7.82 1qwoA1 ASP 12 HA 0.10 0.18 0.39 -0.75 4.63 4.55 1qwoA1 ASP 12 HB2 0.04 -0.06 0.06 -0.04 2.71 2.70 1qwoA1 ASP 12 HB3 0.04 0.04 -0.06 -0.04 2.70 2.68 1qwoA1 LEU 13 H 0.08 -0.02 -0.18 -0.55 8.37 7.70 1qwoA1 LEU 13 HA 0.02 0.20 0.70 -0.75 4.35 4.51 1qwoA1 LEU 13 HB2 0.02 0.03 -0.04 -0.04 1.64 1.62 1qwoA1 LEU 13 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1qwoA1 LEU 13 HG 0.02 -0.12 -0.11 -0.04 1.64 1.39 1qwoA1 LEU 13 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1qwoA1 LEU 13 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 1qwoA1 GLY 14 H 0.19 0.33 -0.22 -0.55 8.43 8.19 1qwoA1 GLY 14 HA2 0.32 0.08 0.30 -0.51 4.01 4.19 1qwoA1 GLY 14 HA3 -0.19 0.11 0.50 -0.51 4.01 3.92 1qwoA1 TYR 15 H 0.18 0.67 0.36 -0.55 8.29 8.95 1qwoA1 TYR 15 HA 0.14 0.10 0.42 -0.75 4.56 4.46 1qwoA1 TYR 15 HB2 0.32 -0.04 -0.05 -0.04 3.06 3.25 1qwoA1 TYR 15 HB3 0.19 0.14 -0.02 -0.04 2.98 3.24 1qwoA1 TYR 15 HD2 0.15 0.00 -0.20 -0.04 7.15 7.06 1qwoA1 TYR 15 HE2 -0.15 0.07 -0.06 -0.04 6.85 6.67 1qwoA1 GLN 16 H -0.31 0.67 0.33 -0.55 8.47 8.61 1qwoA1 GLN 16 HA -0.06 0.20 0.88 -0.75 4.36 4.63 1qwoA1 GLN 16 HB2 -0.10 0.05 0.05 -0.04 2.15 2.11 1qwoA1 GLN 16 HB3 -0.10 -0.10 0.13 -0.04 2.02 1.91 1qwoA1 GLN 16 HG2 -0.01 0.11 -0.52 -0.04 2.40 1.94 1qwoA1 GLN 16 HG3 -0.03 -0.09 -0.12 -0.04 2.39 2.12 1qwoA1 GLN 16 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1qwoA1 GLN 16 HE22 -0.02 0.32 -0.09 -0.04 7.69 7.86 1qwoA1 CYS 17 H -0.89 0.13 0.00 -0.55 8.50 7.19 1qwoA1 CYS 17 HA -0.25 0.10 0.71 -0.75 4.58 4.39 1qwoA1 CYS 17 HB2 -0.58 0.06 0.08 -0.04 2.97 2.49 1qwoA1 CYS 17 HB3 -0.18 -0.04 -0.00 -0.04 2.97 2.71 1qwoA1 SER 18 H -0.18 0.14 0.17 -0.55 8.46 8.05 1qwoA1 SER 18 HA -0.17 0.02 0.36 -0.75 4.49 3.94 1qwoA1 SER 18 HB2 -0.11 0.14 -0.08 -0.04 3.95 3.86 1qwoA1 SER 18 HB3 -0.12 -0.07 0.14 -0.04 3.93 3.84 1qwoA1 PRO 19 HA -0.93 0.09 0.15 -0.51 4.44 3.25 1qwoA1 PRO 19 HB2 -0.53 0.01 -0.08 -0.04 2.28 1.64 1qwoA1 PRO 19 HB3 -0.83 0.17 -0.02 -0.04 2.02 1.30 1qwoA1 PRO 19 HG2 -0.25 -0.05 0.01 -0.04 2.03 1.70 1qwoA1 PRO 19 HG3 -0.25 0.15 0.02 -0.04 2.03 1.91 1qwoA1 PRO 19 HD2 -0.22 -0.01 0.12 -0.04 3.68 3.53 1qwoA1 PRO 19 HD3 -0.28 0.39 -0.15 -0.04 3.65 3.56 1qwoA1 ALA 20 H -0.24 0.11 -0.30 -0.55 8.40 7.43 1qwoA1 ALA 20 HA -0.06 0.12 0.44 -0.75 4.34 4.09 1qwoA1 ALA 20 HB3 -0.21 -0.00 0.03 -0.04 1.41 1.19 1qwoA1 THR 21 H -0.32 0.41 -0.33 -0.55 8.28 7.49 1qwoA1 THR 21 HA -0.39 0.16 0.79 -0.75 4.39 4.20 1qwoA1 THR 21 HB -0.30 0.08 0.10 -0.04 4.32 4.16 1qwoA1 THR 21 HG23 -0.63 -0.01 -0.13 -0.04 1.22 0.41 1qwoA1 SER 22 H -0.61 0.67 0.19 -0.55 8.46 8.16 1qwoA1 SER 22 HA -3.09 0.02 0.21 -0.75 4.49 0.87 1qwoA1 SER 22 HB2 -0.54 -0.01 0.05 -0.04 3.95 3.41 1qwoA1 SER 22 HB3 -0.47 -0.04 0.05 -0.04 3.93 3.44 1qwoA1 HIS 23 H -0.52 0.29 -0.27 -0.55 8.41 7.37 1qwoA1 HIS 23 HA -0.48 0.23 0.77 -0.75 4.63 4.40 1qwoA1 HIS 23 HB2 -0.44 0.11 0.03 -0.04 3.26 2.92 1qwoA1 HIS 23 HB3 -0.87 -0.06 0.11 -0.04 3.20 2.34 1qwoA1 HIS 23 HD2 -0.47 -0.03 -0.45 -0.04 6.97 5.97 1qwoA1 HIS 23 HE1 -0.29 -0.01 -0.01 -0.04 7.75 7.39 1qwoA1 LEU 24 H -0.59 0.53 -0.46 -0.55 8.37 7.30 1qwoA1 LEU 24 HA 0.09 0.06 0.77 -0.75 4.35 4.52 1qwoA1 LEU 24 HB2 -0.08 0.21 0.00 -0.04 1.64 1.73 1qwoA1 LEU 24 HB3 0.23 0.02 0.02 -0.04 1.64 1.86 1qwoA1 LEU 24 HG -0.05 0.01 -0.37 -0.04 1.64 1.20 1qwoA1 LEU 24 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1qwoA1 LEU 24 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 1qwoA1 TRP 25 H 0.09 0.27 -0.33 -0.55 7.97 7.45 1qwoA1 TRP 25 HA 0.47 0.22 0.75 -0.75 4.62 5.30 1qwoA1 TRP 25 HB2 0.04 0.13 -0.34 -0.04 3.23 3.02 1qwoA1 TRP 25 HB3 0.17 -0.10 -0.08 -0.04 3.23 3.18 1qwoA1 TRP 25 HD1 -0.35 0.09 -0.29 -0.04 7.22 6.64 1qwoA1 TRP 25 HE1 -1.76 -0.03 -0.17 -0.04 10.20 8.20 1qwoA1 TRP 25 HE3 -0.04 0.21 0.05 -0.04 7.59 7.76 1qwoA1 TRP 25 HZ2 -0.35 -0.06 -0.17 -0.04 7.44 6.82 1qwoA1 TRP 25 HZ3 -0.19 0.05 0.04 -0.04 7.13 6.99 1qwoA1 TRP 25 HH2 -0.12 -0.02 -0.05 -0.04 7.19 6.95 1qwoA1 GLY 26 H 0.21 0.13 -0.23 -0.55 8.43 7.99 1qwoA1 GLY 26 HA2 0.03 -0.11 0.21 -0.51 4.01 3.63 1qwoA1 GLY 26 HA3 -0.04 0.02 0.39 -0.51 4.01 3.87 1qwoA1 GLN 27 H -0.22 0.08 0.09 -0.55 8.47 7.88 1qwoA1 GLN 27 HA -0.12 0.36 0.31 -0.75 4.36 4.16 1qwoA1 GLN 27 HB2 -0.12 0.08 0.15 -0.04 2.15 2.22 1qwoA1 GLN 27 HB3 -0.13 -0.08 0.09 -0.04 2.02 1.85 1qwoA1 GLN 27 HG2 -0.90 0.08 -0.29 -0.04 2.40 1.25 1qwoA1 GLN 27 HG3 -0.23 -0.05 -0.03 -0.04 2.39 2.03 1qwoA1 GLN 27 HE21 -0.21 -0.01 -0.01 -0.04 6.97 6.71 1qwoA1 GLN 27 HE22 -0.33 -0.01 -0.03 -0.04 7.69 7.28 1qwoA1 TYR 28 H -0.19 0.42 -0.44 -0.55 8.29 7.53 1qwoA1 TYR 28 HA -1.42 0.17 0.84 -0.75 4.56 3.39 1qwoA1 TYR 28 HB2 -0.04 0.11 0.06 -0.04 3.06 3.15 1qwoA1 TYR 28 HB3 -0.42 -0.06 0.12 -0.04 2.98 2.58 1qwoA1 TYR 28 HD2 -0.15 0.10 -0.07 -0.04 7.15 6.98 1qwoA1 TYR 28 HE2 0.29 -0.02 -0.05 -0.04 6.85 7.03 1qwoA1 SER 29 H 0.08 0.42 -0.48 -0.55 8.46 7.93 1qwoA1 SER 29 HA 0.47 0.15 0.64 -0.75 4.49 4.99 1qwoA1 SER 29 HB2 0.23 0.06 0.04 -0.04 3.95 4.24 1qwoA1 SER 29 HB3 0.31 0.26 -0.02 -0.04 3.93 4.43 1qwoA1 PRO 30 HA 0.44 0.00 0.58 -0.51 4.44 4.95 1qwoA1 PRO 30 HB2 0.15 0.05 -0.03 -0.04 2.28 2.41 1qwoA1 PRO 30 HB3 0.46 -0.01 0.03 -0.04 2.02 2.45 1qwoA1 PRO 30 HG2 -0.71 0.02 0.03 -0.04 2.03 1.32 1qwoA1 PRO 30 HG3 0.24 -0.02 0.03 -0.04 2.03 2.24 1qwoA1 PRO 30 HD2 0.05 0.16 0.21 -0.04 3.68 4.06 1qwoA1 PRO 30 HD3 0.54 0.19 0.29 -0.04 3.65 4.63 1qwoA1 PHE 31 H 0.38 0.41 0.13 -0.55 8.34 8.71 1qwoA1 PHE 31 HA -0.08 0.03 0.28 -0.75 4.62 4.09 1qwoA1 PHE 31 HB2 0.02 0.04 -0.25 -0.04 3.15 2.91 1qwoA1 PHE 31 HB3 0.08 -0.07 0.04 -0.04 3.06 3.07 1qwoA1 PHE 31 HD2 -0.05 -0.04 -0.12 -0.04 7.28 7.03 1qwoA1 PHE 31 HE2 -0.06 -0.03 -0.22 -0.04 7.38 7.03 1qwoA1 PHE 31 HZ -0.03 0.01 -0.23 -0.04 7.32 7.03 1qwoA1 PHE 32 H -0.96 0.28 0.18 -0.55 8.34 7.29 1qwoA1 PHE 32 HA -0.63 0.04 0.84 -0.75 4.62 4.12 1qwoA1 PHE 32 HB2 -0.51 0.03 0.03 -0.04 3.15 2.66 1qwoA1 PHE 32 HB3 -0.41 0.20 0.06 -0.04 3.06 2.87 1qwoA1 PHE 32 HD2 -0.45 0.22 -0.12 -0.04 7.28 6.88 1qwoA1 PHE 32 HE2 -0.28 -0.08 -0.05 -0.04 7.38 6.93 1qwoA1 PHE 32 HZ 0.12 -0.16 -0.15 -0.04 7.32 7.09 1qwoA1 SER 33 H -0.44 0.59 0.07 -0.55 8.46 8.14 1qwoA1 SER 33 HA -0.33 0.09 0.38 -0.75 4.49 3.87 1qwoA1 SER 33 HB2 -0.02 0.10 0.07 -0.04 3.95 4.06 1qwoA1 SER 33 HB3 -0.09 -0.03 0.18 -0.04 3.93 3.94 1qwoA1 LEU 34 H -0.22 0.71 0.35 -0.55 8.37 8.67 1qwoA1 LEU 34 HA -0.32 0.14 0.78 -0.75 4.35 4.20 1qwoA1 LEU 34 HB2 -0.38 0.16 0.17 -0.04 1.64 1.56 1qwoA1 LEU 34 HB3 -0.57 -0.07 0.19 -0.04 1.64 1.16 1qwoA1 LEU 34 HG -0.71 0.14 -0.20 -0.04 1.64 0.82 1qwoA1 LEU 34 HD13 -0.92 -0.00 0.09 -0.04 0.93 0.06 1qwoA1 LEU 34 HD23 -1.29 -0.03 -0.03 -0.04 0.89 -0.51 1qwoA1 GLU 35 H -0.10 0.05 -0.31 -0.55 8.60 7.71 1qwoA1 GLU 35 HA -0.05 0.15 0.41 -0.75 4.29 4.05 1qwoA1 GLU 35 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 1qwoA1 GLU 35 HB3 -0.04 0.01 0.01 -0.04 1.99 1.94 1qwoA1 GLU 35 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1qwoA1 GLU 35 HG3 -0.02 0.00 -0.15 -0.04 2.34 2.13 1qwoA1 ASP 36 H -0.04 0.19 0.14 -0.55 8.40 8.14 1qwoA1 ASP 36 HA -0.02 0.19 0.12 -0.75 4.63 4.17 1qwoA1 ASP 36 HB2 -0.03 0.21 -0.24 -0.04 2.71 2.61 1qwoA1 ASP 36 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 1qwoA1 GLU 37 H -0.09 0.57 -0.39 -0.55 8.60 8.14 1qwoA1 GLU 37 HA 0.00 0.01 0.65 -0.75 4.29 4.20 1qwoA1 GLU 37 HB2 -0.20 0.07 -0.10 -0.04 2.09 1.82 1qwoA1 GLU 37 HB3 -0.40 0.07 0.11 -0.04 1.99 1.74 1qwoA1 GLU 37 HG2 -0.41 -0.02 -0.05 -0.04 2.34 1.82 1qwoA1 GLU 37 HG3 0.15 -0.05 -0.14 -0.04 2.34 2.25 1qwoA1 LEU 38 H 0.09 0.12 0.17 -0.55 8.37 8.20 1qwoA1 LEU 38 HA 0.10 -0.04 0.30 -0.75 4.35 3.94 1qwoA1 LEU 38 HB2 0.33 0.19 0.06 -0.04 1.64 2.18 1qwoA1 LEU 38 HB3 0.16 0.00 0.18 -0.04 1.64 1.94 1qwoA1 LEU 38 HG 0.36 -0.06 -0.15 -0.04 1.64 1.75 1qwoA1 LEU 38 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.02 1qwoA1 LEU 38 HD23 0.12 -0.00 0.06 -0.04 0.89 1.02 1qwoA1 SER 39 H 0.04 0.23 -0.27 -0.55 8.46 7.91 1qwoA1 SER 39 HA 0.03 0.07 0.66 -0.75 4.49 4.49 1qwoA1 SER 39 HB2 0.03 0.29 -0.28 -0.04 3.95 3.94 1qwoA1 SER 39 HB3 -0.01 -0.16 -0.38 -0.04 3.93 3.34 1qwoA1 VAL 40 H 0.00 0.16 0.11 -0.55 8.24 7.97 1qwoA1 VAL 40 HA -0.00 0.06 0.69 -0.75 4.13 4.13 1qwoA1 VAL 40 HB -0.01 -0.07 0.17 -0.04 2.12 2.18 1qwoA1 VAL 40 HG13 -0.00 0.02 0.09 -0.04 0.97 1.04 1qwoA1 VAL 40 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 1qwoA1 SER 41 H -0.01 0.06 0.16 -0.55 8.46 8.12 1qwoA1 SER 41 HA -0.01 0.02 0.42 -0.75 4.49 4.17 1qwoA1 SER 41 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 1qwoA1 SER 41 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1qwoA1 SER 42 H -0.01 0.09 0.19 -0.55 8.46 8.18 1qwoA1 SER 42 HA 0.00 0.21 0.65 -0.75 4.49 4.60 1qwoA1 SER 42 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 1qwoA1 SER 42 HB3 0.00 0.19 0.14 -0.04 3.93 4.23 1qwoA1 LYS 43 H -0.01 -0.10 -0.32 -0.55 8.42 7.43 1qwoA1 LYS 43 HA -0.04 0.04 0.29 -0.75 4.32 3.85 1qwoA1 LYS 43 HB2 -0.02 -0.04 -0.08 -0.04 1.87 1.68 1qwoA1 LYS 43 HB3 -0.03 0.11 -0.06 -0.04 1.79 1.77 1qwoA1 LYS 43 HG2 -0.03 0.05 0.01 -0.04 1.46 1.44 1qwoA1 LYS 43 HG3 -0.02 -0.12 0.03 -0.04 1.46 1.31 1qwoA1 LYS 43 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1qwoA1 LYS 43 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.64 1qwoA1 LYS 43 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1qwoA1 LYS 43 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1qwoA1 LEU 44 H -0.06 0.08 0.13 -0.55 8.37 7.97 1qwoA1 LEU 44 HA -0.02 0.10 0.43 -0.75 4.35 4.11 1qwoA1 LEU 44 HB2 -0.07 0.03 0.14 -0.04 1.64 1.70 1qwoA1 LEU 44 HB3 -0.05 -0.07 0.14 -0.04 1.64 1.62 1qwoA1 LEU 44 HG -0.02 0.17 -0.18 -0.04 1.64 1.57 1qwoA1 LEU 44 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1qwoA1 LEU 44 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 1qwoA1 PRO 45 HA -0.01 0.00 0.36 -0.51 4.44 4.28 1qwoA1 PRO 45 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.17 1qwoA1 PRO 45 HB3 -0.01 -0.04 0.06 -0.04 2.02 2.00 1qwoA1 PRO 45 HG2 -0.00 -0.03 -0.02 -0.04 2.03 1.94 1qwoA1 PRO 45 HG3 -0.01 0.12 0.02 -0.04 2.03 2.13 1qwoA1 PRO 45 HD2 -0.00 0.01 0.07 -0.04 3.68 3.72 1qwoA1 PRO 45 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 1qwoA1 LYS 46 H -0.01 0.07 0.13 -0.55 8.42 8.05 1qwoA1 LYS 46 HA -0.01 0.05 0.48 -0.75 4.32 4.08 1qwoA1 LYS 46 HB2 -0.01 0.01 0.16 -0.04 1.87 1.98 1qwoA1 LYS 46 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1qwoA1 LYS 46 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1qwoA1 LYS 46 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 1qwoA1 LYS 46 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1qwoA1 LYS 46 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1qwoA1 LYS 46 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1qwoA1 LYS 46 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1qwoA1 ASP 47 H -0.01 0.15 0.20 -0.55 8.40 8.20 1qwoA1 ASP 47 HA -0.01 0.05 0.33 -0.75 4.63 4.24 1qwoA1 ASP 47 HB2 -0.01 0.14 -0.10 -0.04 2.71 2.70 1qwoA1 ASP 47 HB3 -0.00 -0.08 0.25 -0.04 2.70 2.82 1qwoA1 CYS 48 H -0.01 0.35 -0.19 -0.55 8.50 8.11 1qwoA1 CYS 48 HA -0.00 0.22 0.98 -0.75 4.58 5.03 1qwoA1 CYS 48 HB2 -0.00 0.16 -0.09 -0.04 2.97 3.00 1qwoA1 CYS 48 HB3 0.00 -0.06 -0.18 -0.04 2.97 2.70 1qwoA1 ARG 49 H 0.00 0.55 0.20 -0.55 8.46 8.67 1qwoA1 ARG 49 HA -0.00 0.13 0.86 -0.75 4.34 4.57 1qwoA1 ARG 49 HB2 -0.00 -0.01 -0.07 -0.04 1.90 1.78 1qwoA1 ARG 49 HB3 0.00 0.01 0.11 -0.04 1.80 1.88 1qwoA1 ARG 49 HG2 0.00 0.21 -0.26 -0.04 1.67 1.58 1qwoA1 ARG 49 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1qwoA1 ARG 49 HD2 -0.00 0.06 -0.06 -0.04 3.22 3.18 1qwoA1 ARG 49 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1qwoA1 ILE 50 H 0.02 0.13 0.13 -0.55 8.25 7.98 1qwoA1 ILE 50 HA 0.04 0.13 0.80 -0.75 4.18 4.40 1qwoA1 ILE 50 HB 0.09 -0.05 0.14 -0.04 1.89 2.03 1qwoA1 ILE 50 HG12 0.07 -0.07 0.05 -0.04 1.49 1.49 1qwoA1 ILE 50 HG13 0.26 0.05 0.03 -0.04 1.21 1.51 1qwoA1 ILE 50 HG23 0.05 0.03 -0.14 -0.04 0.93 0.83 1qwoA1 ILE 50 HD13 0.13 0.01 -0.07 -0.04 0.88 0.91 1qwoA1 THR 51 H 0.03 0.56 0.42 -0.55 8.28 8.74 1qwoA1 THR 51 HA 0.01 0.19 0.95 -0.75 4.39 4.79 1qwoA1 THR 51 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1qwoA1 THR 51 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1qwoA1 LEU 52 H 0.03 0.31 0.33 -0.55 8.37 8.49 1qwoA1 LEU 52 HA 0.03 0.39 0.69 -0.75 4.35 4.71 1qwoA1 LEU 52 HB2 0.06 0.10 -0.05 -0.04 1.64 1.70 1qwoA1 LEU 52 HB3 0.05 -0.16 0.07 -0.04 1.64 1.57 1qwoA1 LEU 52 HG 0.17 0.09 -0.07 -0.04 1.64 1.79 1qwoA1 LEU 52 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 1qwoA1 LEU 52 HD23 0.10 -0.03 -0.40 -0.04 0.89 0.51 1qwoA1 VAL 53 H 0.03 0.62 0.34 -0.55 8.24 8.67 1qwoA1 VAL 53 HA 0.01 0.27 0.74 -0.75 4.13 4.39 1qwoA1 VAL 53 HB -0.37 0.00 0.03 -0.04 2.12 1.75 1qwoA1 VAL 53 HG13 -0.29 -0.00 0.02 -0.04 0.97 0.66 1qwoA1 VAL 53 HG23 -0.39 -0.01 -0.15 -0.04 0.95 0.35 1qwoA1 GLN 54 H 0.14 0.68 0.31 -0.55 8.47 9.06 1qwoA1 GLN 54 HA 0.17 0.19 0.95 -0.75 4.36 4.92 1qwoA1 GLN 54 HB2 0.11 0.01 0.02 -0.04 2.15 2.25 1qwoA1 GLN 54 HB3 0.29 0.00 0.17 -0.04 2.02 2.43 1qwoA1 GLN 54 HG2 0.38 -0.06 -0.16 -0.04 2.40 2.52 1qwoA1 GLN 54 HG3 0.37 0.02 -0.60 -0.04 2.39 2.14 1qwoA1 GLN 54 HE21 0.21 -0.09 -0.16 -0.04 6.97 6.89 1qwoA1 GLN 54 HE22 0.20 0.35 -0.19 -0.04 7.69 8.01 1qwoA1 VAL 55 H -0.03 0.75 0.38 -0.55 8.24 8.79 1qwoA1 VAL 55 HA 0.07 0.37 1.15 -0.75 4.13 4.97 1qwoA1 VAL 55 HB -0.45 -0.09 0.25 -0.04 2.12 1.80 1qwoA1 VAL 55 HG13 -0.23 -0.01 -0.12 -0.04 0.97 0.57 1qwoA1 VAL 55 HG23 -0.55 0.01 -0.08 -0.04 0.95 0.30 1qwoA1 LEU 56 H -0.02 0.61 0.32 -0.55 8.37 8.73 1qwoA1 LEU 56 HA -0.19 0.22 0.88 -0.75 4.35 4.50 1qwoA1 LEU 56 HB2 0.09 0.01 -0.06 -0.04 1.64 1.64 1qwoA1 LEU 56 HB3 0.14 -0.03 0.14 -0.04 1.64 1.84 1qwoA1 LEU 56 HG -0.19 -0.02 -0.25 -0.04 1.64 1.14 1qwoA1 LEU 56 HD13 -0.44 0.02 -0.09 -0.04 0.93 0.38 1qwoA1 LEU 56 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.30 1qwoA1 SER 57 H -0.42 0.71 0.34 -0.55 8.46 8.54 1qwoA1 SER 57 HA -0.13 0.28 1.09 -0.75 4.49 4.99 1qwoA1 SER 57 HB2 -0.38 -0.06 -0.04 -0.04 3.95 3.43 1qwoA1 SER 57 HB3 -0.73 -0.07 0.09 -0.04 3.93 3.17 1qwoA1 ARG 58 H -0.00 0.62 0.06 -0.55 8.46 8.59 1qwoA1 ARG 58 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1qwoA1 ARG 58 HB2 0.06 0.00 -0.06 -0.04 1.90 1.86 1qwoA1 ARG 58 HB3 0.10 -0.04 0.11 -0.04 1.80 1.92 1qwoA1 ARG 58 HG2 0.16 0.08 0.14 -0.04 1.67 2.01 1qwoA1 ARG 58 HG3 0.10 -0.16 0.08 -0.04 1.67 1.65 1qwoA1 ARG 58 HD2 0.10 -0.09 -0.03 -0.04 3.22 3.16 1qwoA1 ARG 58 HD3 0.17 0.30 -0.06 -0.04 3.22 3.59 1qwoA1 GLY 60 HA2 0.04 -0.09 0.07 -0.51 4.01 3.52 1qwoA1 GLY 60 HA3 -0.05 0.15 0.30 -0.51 4.01 3.89 1qwoA1 ALA 61 H -0.16 0.10 0.08 -0.55 8.40 7.88 1qwoA1 ALA 61 HA -1.84 0.06 0.49 -0.75 4.34 2.29 1qwoA1 ALA 61 HB3 -0.13 0.00 0.04 -0.04 1.41 1.28 1qwoA1 ARG 62 H -0.79 0.22 0.21 -0.55 8.46 7.54 1qwoA1 ARG 62 HA -0.23 0.02 0.94 -0.75 4.34 4.32 1qwoA1 ARG 62 HB2 0.05 0.11 -0.18 -0.04 1.90 1.83 1qwoA1 ARG 62 HB3 -0.04 0.07 -0.25 -0.04 1.80 1.54 1qwoA1 ARG 62 HG2 0.11 -0.02 0.01 -0.04 1.67 1.73 1qwoA1 ARG 62 HG3 0.31 0.00 -0.26 -0.04 1.67 1.68 1qwoA1 ARG 62 HD2 0.19 0.03 -0.06 -0.04 3.22 3.34 1qwoA1 ARG 62 HD3 0.19 -0.01 -0.03 -0.04 3.22 3.33 1qwoA1 TYR 63 H -0.10 0.57 -0.02 -0.55 8.29 8.19 1qwoA1 TYR 63 HA 0.09 0.12 0.58 -0.75 4.56 4.59 1qwoA1 TYR 63 HB2 0.01 -0.17 -0.39 -0.04 3.06 2.46 1qwoA1 TYR 63 HB3 -0.02 0.24 -0.46 -0.04 2.98 2.70 1qwoA1 TYR 63 HD2 0.01 -0.00 -0.10 -0.04 7.15 7.01 1qwoA1 TYR 63 HE2 0.00 0.07 -0.03 -0.04 6.85 6.85 1qwoA1 PRO 64 HA -0.48 0.04 0.44 -0.51 4.44 3.92 1qwoA1 PRO 64 HB2 -0.24 0.06 -0.05 -0.04 2.28 2.01 1qwoA1 PRO 64 HB3 -0.53 -0.04 -0.01 -0.04 2.02 1.40 1qwoA1 PRO 64 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1qwoA1 PRO 64 HG3 -1.03 0.04 0.02 -0.04 2.03 1.02 1qwoA1 PRO 64 HD2 0.04 0.27 0.07 -0.04 3.68 4.02 1qwoA1 PRO 64 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1qwoA1 THR 65 H -0.05 0.09 0.17 -0.55 8.28 7.95 1qwoA1 THR 65 HA 0.02 0.12 0.56 -0.75 4.39 4.34 1qwoA1 THR 65 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 1qwoA1 THR 65 HG23 0.08 0.05 0.11 -0.04 1.22 1.42 1qwoA1 SER 66 H -0.01 0.19 0.16 -0.55 8.46 8.25 1qwoA1 SER 66 HA -0.04 0.16 0.35 -0.75 4.49 4.21 1qwoA1 SER 66 HB2 -0.02 0.09 0.05 -0.04 3.95 4.02 1qwoA1 SER 66 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1qwoA1 SER 67 H -0.04 0.07 -0.14 -0.55 8.46 7.80 1qwoA1 SER 67 HA -0.06 0.15 0.37 -0.75 4.49 4.19 1qwoA1 SER 67 HB2 -0.04 0.07 0.03 -0.04 3.95 3.97 1qwoA1 SER 67 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 1qwoA1 LYS 68 H -0.14 0.04 -0.28 -0.55 8.42 7.48 1qwoA1 LYS 68 HA -0.35 0.09 0.42 -0.75 4.32 3.72 1qwoA1 LYS 68 HB2 -0.28 -0.05 0.11 -0.04 1.87 1.60 1qwoA1 LYS 68 HB3 -0.72 0.06 0.01 -0.04 1.79 1.10 1qwoA1 LYS 68 HG2 -0.08 -0.07 -0.01 -0.04 1.46 1.26 1qwoA1 LYS 68 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1qwoA1 LYS 68 HD2 -0.04 0.03 0.00 -0.04 1.69 1.65 1qwoA1 LYS 68 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 1qwoA1 LYS 68 HE2 0.10 0.02 -0.03 -0.04 2.99 3.04 1qwoA1 LYS 68 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 1qwoA1 SER 69 H -0.21 0.65 -0.22 -0.55 8.46 8.13 1qwoA1 SER 69 HA -0.11 -0.00 0.40 -0.75 4.49 4.03 1qwoA1 SER 69 HB2 -0.07 0.09 -0.01 -0.04 3.95 3.92 1qwoA1 SER 69 HB3 -0.05 0.00 -0.01 -0.04 3.93 3.84 1qwoA1 LYS 70 H -0.13 0.42 -0.30 -0.55 8.42 7.85 1qwoA1 LYS 70 HA -0.10 0.06 0.37 -0.75 4.32 3.89 1qwoA1 LYS 70 HB2 -0.07 0.06 0.11 -0.04 1.87 1.94 1qwoA1 LYS 70 HB3 -0.08 0.10 0.14 -0.04 1.79 1.90 1qwoA1 LYS 70 HG2 -0.05 -0.02 -0.13 -0.04 1.46 1.22 1qwoA1 LYS 70 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.40 1qwoA1 LYS 70 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.60 1qwoA1 LYS 70 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1qwoA1 LYS 70 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1qwoA1 LYS 70 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1qwoA1 LYS 71 H -0.18 0.37 -0.21 -0.55 8.42 7.84 1qwoA1 LYS 71 HA -0.05 0.03 0.39 -0.75 4.32 3.93 1qwoA1 LYS 71 HB2 -0.09 0.03 0.12 -0.04 1.87 1.89 1qwoA1 LYS 71 HB3 -0.24 0.09 0.19 -0.04 1.79 1.79 1qwoA1 LYS 71 HG2 0.08 -0.01 -0.18 -0.04 1.46 1.31 1qwoA1 LYS 71 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1qwoA1 LYS 71 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1qwoA1 LYS 71 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.66 1qwoA1 LYS 71 HE2 0.09 -0.04 -0.09 -0.04 2.99 2.91 1qwoA1 LYS 71 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96 1qwoA1 TYR 72 H -0.25 0.59 -0.12 -0.55 8.29 7.96 1qwoA1 TYR 72 HA -0.04 -0.00 0.36 -0.75 4.56 4.13 1qwoA1 TYR 72 HB2 -0.04 0.10 0.12 -0.04 3.06 3.19 1qwoA1 TYR 72 HB3 0.07 -0.04 -0.01 -0.04 2.98 2.96 1qwoA1 TYR 72 HD2 0.00 -0.03 -0.08 -0.04 7.15 7.00 1qwoA1 TYR 72 HE2 -0.21 -0.04 -0.05 -0.04 6.85 6.51 1qwoA1 LYS 73 H -0.34 0.60 -0.10 -0.55 8.42 8.02 1qwoA1 LYS 73 HA -0.67 -0.01 0.47 -0.75 4.32 3.36 1qwoA1 LYS 73 HB2 -0.70 0.08 0.12 -0.04 1.87 1.33 1qwoA1 LYS 73 HB3 -0.24 0.07 0.11 -0.04 1.79 1.69 1qwoA1 LYS 73 HG2 -0.12 -0.02 -0.10 -0.04 1.46 1.18 1qwoA1 LYS 73 HG3 -0.25 -0.05 0.07 -0.04 1.46 1.20 1qwoA1 LYS 73 HD2 0.00 0.03 -0.04 -0.04 1.69 1.65 1qwoA1 LYS 73 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1qwoA1 LYS 73 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1qwoA1 LYS 73 HE3 0.09 0.08 0.01 -0.04 2.99 3.13 1qwoA1 LYS 74 H -0.10 0.52 -0.21 -0.55 8.42 8.07 1qwoA1 LYS 74 HA -0.03 0.02 0.37 -0.75 4.32 3.92 1qwoA1 LYS 74 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 1qwoA1 LYS 74 HB3 -0.02 0.13 0.19 -0.04 1.79 2.04 1qwoA1 LYS 74 HG2 0.00 -0.02 -0.20 -0.04 1.46 1.20 1qwoA1 LYS 74 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1qwoA1 LYS 74 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1qwoA1 LYS 74 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 1qwoA1 LYS 74 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1qwoA1 LYS 74 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1qwoA1 LEU 75 H 0.02 0.43 -0.23 -0.55 8.37 8.04 1qwoA1 LEU 75 HA 0.05 0.01 0.41 -0.75 4.35 4.07 1qwoA1 LEU 75 HB2 0.08 -0.04 0.11 -0.04 1.64 1.75 1qwoA1 LEU 75 HB3 0.10 0.12 0.18 -0.04 1.64 2.00 1qwoA1 LEU 75 HG 0.11 0.05 -0.27 -0.04 1.64 1.49 1qwoA1 LEU 75 HD13 0.07 -0.03 0.03 -0.04 0.93 0.97 1qwoA1 LEU 75 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.92 1qwoA1 VAL 76 H 0.06 0.59 -0.00 -0.55 8.24 8.34 1qwoA1 VAL 76 HA 0.17 0.01 0.41 -0.75 4.13 3.96 1qwoA1 VAL 76 HB 0.15 0.06 0.15 -0.04 2.12 2.44 1qwoA1 VAL 76 HG13 0.35 -0.01 -0.09 -0.04 0.97 1.19 1qwoA1 VAL 76 HG23 0.33 0.02 0.02 -0.04 0.95 1.28 1qwoA1 THR 77 H 0.04 0.61 -0.15 -0.55 8.28 8.22 1qwoA1 THR 77 HA 0.07 0.05 0.44 -0.75 4.39 4.19 1qwoA1 THR 77 HB 0.01 0.09 0.16 -0.04 4.32 4.55 1qwoA1 THR 77 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.14 1qwoA1 ALA 78 H 0.04 0.48 -0.14 -0.55 8.40 8.23 1qwoA1 ALA 78 HA 0.03 0.02 0.40 -0.75 4.34 4.03 1qwoA1 ALA 78 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1qwoA1 ILE 79 H 0.08 0.60 -0.08 -0.55 8.25 8.30 1qwoA1 ILE 79 HA 0.04 -0.02 0.49 -0.75 4.18 3.94 1qwoA1 ILE 79 HB 0.14 0.13 0.19 -0.04 1.89 2.30 1qwoA1 ILE 79 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.45 1qwoA1 ILE 79 HG13 0.08 0.04 0.04 -0.04 1.21 1.33 1qwoA1 ILE 79 HG23 0.17 0.00 -0.14 -0.04 0.93 0.91 1qwoA1 ILE 79 HD13 0.15 -0.04 -0.09 -0.04 0.88 0.86 1qwoA1 GLN 80 H 0.13 0.52 -0.13 -0.55 8.47 8.44 1qwoA1 GLN 80 HA 0.38 0.06 0.35 -0.75 4.36 4.40 1qwoA1 GLN 80 HB2 0.10 0.01 0.16 -0.04 2.15 2.39 1qwoA1 GLN 80 HB3 0.11 -0.02 0.11 -0.04 2.02 2.17 1qwoA1 GLN 80 HG2 0.06 0.17 0.09 -0.04 2.40 2.68 1qwoA1 GLN 80 HG3 0.15 -0.05 0.09 -0.04 2.39 2.55 1qwoA1 GLN 80 HE21 0.11 0.59 0.03 -0.04 6.97 7.66 1qwoA1 GLN 80 HE22 -0.02 0.47 0.02 -0.04 7.69 8.12 1qwoA1 ALA 81 H 0.07 0.28 -0.33 -0.55 8.40 7.88 1qwoA1 ALA 81 HA 0.06 0.07 0.55 -0.75 4.34 4.26 1qwoA1 ALA 81 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 1qwoA1 ASN 82 H 0.03 0.32 -0.19 -0.55 8.53 8.13 1qwoA1 ASN 82 HA -0.01 0.08 0.69 -0.75 4.76 4.76 1qwoA1 ASN 82 HB2 -0.02 0.04 0.07 -0.04 2.88 2.94 1qwoA1 ASN 82 HB3 -0.03 0.13 -0.14 -0.04 2.79 2.70 1qwoA1 ASN 82 HD21 -0.00 -0.11 0.03 -0.04 7.03 6.91 1qwoA1 ASN 82 HD22 -0.01 -0.09 0.08 -0.04 7.74 7.67 1qwoA1 ALA 83 H -0.06 0.50 0.00 -0.55 8.40 8.29 1qwoA1 ALA 83 HA -0.23 0.16 0.34 -0.75 4.34 3.86 1qwoA1 ALA 83 HB3 -0.73 0.01 0.02 -0.04 1.41 0.67 1qwoA1 THR 84 H -0.17 0.65 0.35 -0.55 8.28 8.55 1qwoA1 THR 84 HA -0.06 0.13 0.72 -0.75 4.39 4.42 1qwoA1 THR 84 HB -0.04 -0.09 0.11 -0.04 4.32 4.26 1qwoA1 THR 84 HG23 -0.05 0.03 0.02 -0.04 1.22 1.18 1qwoA1 ASP 85 H -0.30 0.30 0.05 -0.55 8.40 7.90 1qwoA1 ASP 85 HA -0.01 0.09 0.31 -0.75 4.63 4.27 1qwoA1 ASP 85 HB2 -0.05 0.04 -0.19 -0.04 2.71 2.47 1qwoA1 ASP 85 HB3 -0.08 -0.00 -0.05 -0.04 2.70 2.52 1qwoA1 PHE 86 H 0.23 0.15 0.02 -0.55 8.34 8.19 1qwoA1 PHE 86 HA 0.01 0.30 0.83 -0.75 4.62 5.01 1qwoA1 PHE 86 HB2 0.01 -0.05 0.18 -0.04 3.15 3.25 1qwoA1 PHE 86 HB3 0.00 0.12 -0.11 -0.04 3.06 3.03 1qwoA1 PHE 86 HD2 -0.02 -0.05 -0.15 -0.04 7.28 7.01 1qwoA1 PHE 86 HE2 -0.01 0.02 -0.21 -0.04 7.38 7.14 1qwoA1 PHE 86 HZ -0.00 0.14 -0.01 -0.04 7.32 7.41 1qwoA1 LYS 87 H 0.11 0.80 0.18 -0.55 8.42 8.95 1qwoA1 LYS 87 HA 0.13 0.08 0.40 -0.75 4.32 4.18 1qwoA1 LYS 87 HB2 0.09 0.01 0.15 -0.04 1.87 2.08 1qwoA1 LYS 87 HB3 0.09 -0.07 0.03 -0.04 1.79 1.79 1qwoA1 LYS 87 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 1qwoA1 LYS 87 HG3 -0.03 0.10 -0.14 -0.04 1.46 1.35 1qwoA1 LYS 87 HD2 -0.14 0.22 0.07 -0.04 1.69 1.79 1qwoA1 LYS 87 HD3 -0.11 -0.07 0.00 -0.04 1.68 1.45 1qwoA1 LYS 87 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1qwoA1 LYS 87 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1qwoA1 GLY 88 H 0.15 0.15 0.19 -0.55 8.43 8.37 1qwoA1 GLY 88 HA2 0.12 0.06 0.36 -0.51 4.01 4.05 1qwoA1 GLY 88 HA3 0.21 0.02 0.42 -0.51 4.01 4.15 1qwoA1 LYS 89 H 0.04 0.18 0.22 -0.55 8.42 8.31 1qwoA1 LYS 89 HA -0.00 0.06 0.37 -0.75 4.32 4.00 1qwoA1 LYS 89 HB2 -0.24 0.04 0.09 -0.04 1.87 1.72 1qwoA1 LYS 89 HB3 -0.22 0.03 -0.03 -0.04 1.79 1.53 1qwoA1 LYS 89 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.37 1qwoA1 LYS 89 HG3 -0.03 -0.08 0.07 -0.04 1.46 1.38 1qwoA1 LYS 89 HD2 -0.11 0.01 0.02 -0.04 1.69 1.56 1qwoA1 LYS 89 HD3 -0.12 0.21 -0.06 -0.04 1.68 1.67 1qwoA1 LYS 89 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1qwoA1 LYS 89 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 1qwoA1 PHE 90 H 0.32 0.39 -0.26 -0.55 8.34 8.23 1qwoA1 PHE 90 HA -0.00 0.07 0.53 -0.75 4.62 4.46 1qwoA1 PHE 90 HB2 0.06 0.23 -0.02 -0.04 3.15 3.38 1qwoA1 PHE 90 HB3 0.01 -0.02 0.05 -0.04 3.06 3.05 1qwoA1 PHE 90 HD2 -0.14 0.01 0.02 -0.04 7.28 7.13 1qwoA1 PHE 90 HE2 -0.22 -0.03 -0.04 -0.04 7.38 7.06 1qwoA1 PHE 90 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.08 1qwoA1 ALA 91 H 0.16 0.45 -0.65 -0.55 8.40 7.81 1qwoA1 ALA 91 HA 0.17 0.19 0.15 -0.75 4.34 4.09 1qwoA1 ALA 91 HB3 0.10 -0.02 0.06 -0.04 1.41 1.51 1qwoA1 PHE 92 H 0.26 0.20 -0.36 -0.55 8.34 7.88 1qwoA1 PHE 92 HA -0.05 0.05 0.26 -0.75 4.62 4.13 1qwoA1 PHE 92 HB2 -0.05 -0.02 0.05 -0.04 3.15 3.09 1qwoA1 PHE 92 HB3 -0.08 0.03 0.05 -0.04 3.06 3.01 1qwoA1 PHE 92 HD2 -0.14 0.08 -0.10 -0.04 7.28 7.09 1qwoA1 PHE 92 HE2 -0.90 0.02 -0.13 -0.04 7.38 6.33 1qwoA1 PHE 92 HZ -1.75 -0.04 -0.19 -0.04 7.32 5.30 1qwoA1 LEU 93 H -0.69 0.45 -0.40 -0.55 8.37 7.18 1qwoA1 LEU 93 HA -0.54 -0.04 0.39 -0.75 4.35 3.41 1qwoA1 LEU 93 HB2 -0.09 0.24 0.04 -0.04 1.64 1.80 1qwoA1 LEU 93 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.57 1qwoA1 LEU 93 HG -1.61 -0.08 -0.05 -0.04 1.64 -0.14 1qwoA1 LEU 93 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1qwoA1 LEU 93 HD23 -0.34 -0.02 -0.03 -0.04 0.89 0.47 1qwoA1 LYS 94 H -0.62 0.37 -0.26 -0.55 8.42 7.35 1qwoA1 LYS 94 HA -1.74 0.09 0.50 -0.75 4.32 2.42 1qwoA1 LYS 94 HB2 -0.61 0.03 0.15 -0.04 1.87 1.40 1qwoA1 LYS 94 HB3 -0.30 -0.04 0.10 -0.04 1.79 1.51 1qwoA1 LYS 94 HG2 -0.18 -0.03 -0.12 -0.04 1.46 1.09 1qwoA1 LYS 94 HG3 -0.32 0.04 0.03 -0.04 1.46 1.17 1qwoA1 LYS 94 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1qwoA1 LYS 94 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 1qwoA1 LYS 94 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1qwoA1 LYS 94 HE3 0.01 -0.07 0.01 -0.04 2.99 2.91 1qwoA1 THR 95 H -0.18 0.21 -0.17 -0.55 8.28 7.59 1qwoA1 THR 95 HA -0.08 0.24 0.78 -0.75 4.39 4.58 1qwoA1 THR 95 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 1qwoA1 THR 95 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 1qwoA1 TYR 96 H 0.01 0.18 -0.05 -0.55 8.29 7.88 1qwoA1 TYR 96 HA 0.08 -0.04 0.39 -0.75 4.56 4.23 1qwoA1 TYR 96 HB2 0.07 0.01 -0.04 -0.04 3.06 3.06 1qwoA1 TYR 96 HB3 -0.03 0.05 0.02 -0.04 2.98 2.98 1qwoA1 TYR 96 HD2 0.26 0.01 -0.16 -0.04 7.15 7.21 1qwoA1 TYR 96 HE2 0.31 -0.06 -0.08 -0.04 6.85 6.98 1qwoA1 ASN 97 H -0.54 0.12 0.16 -0.55 8.53 7.73 1qwoA1 ASN 97 HA -0.08 0.19 0.86 -0.75 4.76 4.98 1qwoA1 ASN 97 HB2 -0.10 0.11 0.01 -0.04 2.88 2.86 1qwoA1 ASN 97 HB3 -0.19 -0.08 0.11 -0.04 2.79 2.60 1qwoA1 ASN 97 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.89 1qwoA1 ASN 97 HD22 -0.06 -0.05 -0.07 -0.04 7.74 7.52 1qwoA1 TYR 98 H 0.14 0.22 0.04 -0.55 8.29 8.14 1qwoA1 TYR 98 HA 0.05 -0.01 0.59 -0.75 4.56 4.43 1qwoA1 TYR 98 HB2 0.25 0.03 0.08 -0.04 3.06 3.37 1qwoA1 TYR 98 HB3 0.08 0.05 0.16 -0.04 2.98 3.23 1qwoA1 TYR 98 HD2 0.17 0.05 -0.17 -0.04 7.15 7.16 1qwoA1 TYR 98 HE2 0.08 0.09 -0.05 -0.04 6.85 6.93 1qwoA1 THR 99 H -0.33 0.07 0.23 -0.55 8.28 7.69 1qwoA1 THR 99 HA -0.04 0.22 0.79 -0.75 4.39 4.61 1qwoA1 THR 99 HB -0.07 -0.01 0.11 -0.04 4.32 4.31 1qwoA1 THR 99 HG23 -0.10 0.08 -0.25 -0.04 1.22 0.91 1qwoA1 LEU 100 H -0.78 -0.02 0.08 -0.55 8.37 7.11 1qwoA1 LEU 100 HA -0.20 0.04 0.38 -0.75 4.35 3.81 1qwoA1 LEU 100 HB2 -0.29 0.01 0.08 -0.04 1.64 1.40 1qwoA1 LEU 100 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 1qwoA1 LEU 100 HG -0.52 -0.09 0.08 -0.04 1.64 1.07 1qwoA1 LEU 100 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1qwoA1 LEU 100 HD23 0.09 0.02 -0.05 -0.04 0.89 0.90 1qwoA1 GLY 101 H -1.25 0.07 0.14 -0.55 8.43 6.84 1qwoA1 GLY 101 HA2 -0.28 0.17 0.63 -0.51 4.01 4.01 1qwoA1 GLY 101 HA3 -0.79 -0.03 0.40 -0.51 4.01 3.08 1qwoA1 ALA 102 H -0.14 0.24 0.15 -0.55 8.40 8.10 1qwoA1 ALA 102 HA 0.02 0.48 0.68 -0.75 4.34 4.77 1qwoA1 ALA 102 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 1qwoA1 ASP 103 H 0.09 0.76 -0.10 -0.55 8.40 8.61 1qwoA1 ASP 103 HA 0.10 0.06 0.27 -0.75 4.63 4.30 1qwoA1 ASP 103 HB2 0.05 0.14 -0.30 -0.04 2.71 2.56 1qwoA1 ASP 103 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 1qwoA1 ASP 104 H 0.22 0.40 -0.21 -0.55 8.40 8.26 1qwoA1 ASP 104 HA 0.07 -0.03 0.34 -0.75 4.63 4.26 1qwoA1 ASP 104 HB2 0.32 -0.01 -0.03 -0.04 2.71 2.95 1qwoA1 ASP 104 HB3 0.10 0.06 0.10 -0.04 2.70 2.93 1qwoA1 LEU 105 H -0.00 0.04 0.16 -0.55 8.37 8.03 1qwoA1 LEU 105 HA -0.12 0.23 0.71 -0.75 4.35 4.41 1qwoA1 LEU 105 HB2 -0.04 -0.09 0.03 -0.04 1.64 1.49 1qwoA1 LEU 105 HB3 -0.08 0.09 -0.04 -0.04 1.64 1.57 1qwoA1 LEU 105 HG -0.03 -0.18 0.11 -0.04 1.64 1.51 1qwoA1 LEU 105 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 1qwoA1 LEU 105 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.72 1qwoA1 THR 106 H -0.24 0.41 0.18 -0.55 8.28 8.09 1qwoA1 THR 106 HA -0.27 0.20 0.81 -0.75 4.39 4.38 1qwoA1 THR 106 HB -0.15 0.11 0.18 -0.04 4.32 4.41 1qwoA1 THR 106 HG23 -0.66 -0.01 -0.29 -0.04 1.22 0.22 1qwoA1 PRO 107 HA -0.00 0.04 0.49 -0.51 4.44 4.46 1qwoA1 PRO 107 HB2 0.06 0.05 0.13 -0.04 2.28 2.48 1qwoA1 PRO 107 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1qwoA1 PRO 107 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 1qwoA1 PRO 107 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1qwoA1 PRO 107 HD2 0.00 0.20 0.22 -0.04 3.68 4.06 1qwoA1 PRO 107 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 1qwoA1 PHE 108 H 0.15 0.20 -0.13 -0.55 8.34 8.00 1qwoA1 PHE 108 HA 0.02 0.17 0.49 -0.75 4.62 4.55 1qwoA1 PHE 108 HB2 0.02 -0.01 -0.15 -0.04 3.15 2.97 1qwoA1 PHE 108 HB3 -0.04 0.14 0.08 -0.04 3.06 3.19 1qwoA1 PHE 108 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 1qwoA1 PHE 108 HE2 0.12 0.00 -0.10 -0.04 7.38 7.36 1qwoA1 PHE 108 HZ 0.11 0.03 -0.10 -0.04 7.32 7.32 1qwoA1 GLY 109 H -0.02 0.12 -0.24 -0.55 8.43 7.73 1qwoA1 GLY 109 HA2 -0.29 -0.11 0.52 -0.51 4.01 3.62 1qwoA1 GLY 109 HA3 -0.16 0.32 0.35 -0.51 4.01 4.01 1qwoA1 GLU 110 H -0.08 0.54 -0.14 -0.55 8.60 8.37 1qwoA1 GLU 110 HA -0.06 0.04 0.54 -0.75 4.29 4.06 1qwoA1 GLU 110 HB2 -0.03 0.15 0.16 -0.04 2.09 2.32 1qwoA1 GLU 110 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.89 1qwoA1 GLU 110 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 1qwoA1 GLU 110 HG3 -0.05 0.09 -0.13 -0.04 2.34 2.21 1qwoA1 GLN 111 H -0.10 0.58 -0.07 -0.55 8.47 8.34 1qwoA1 GLN 111 HA -0.04 -0.02 0.44 -0.75 4.36 3.98 1qwoA1 GLN 111 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 1qwoA1 GLN 111 HB3 -0.08 0.12 0.14 -0.04 2.02 2.16 1qwoA1 GLN 111 HG2 0.03 0.01 -0.01 -0.04 2.40 2.40 1qwoA1 GLN 111 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 1qwoA1 GLN 111 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1qwoA1 GLN 111 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1qwoA1 GLN 112 H -0.32 0.54 -0.13 -0.55 8.47 8.01 1qwoA1 GLN 112 HA -0.11 0.02 0.43 -0.75 4.36 3.95 1qwoA1 GLN 112 HB2 -0.17 0.15 0.16 -0.04 2.15 2.24 1qwoA1 GLN 112 HB3 -0.05 0.02 -0.05 -0.04 2.02 1.90 1qwoA1 GLN 112 HG2 -0.30 0.00 0.00 -0.04 2.40 2.06 1qwoA1 GLN 112 HG3 -1.03 0.18 0.02 -0.04 2.39 1.51 1qwoA1 GLN 112 HE21 0.31 0.06 -0.03 -0.04 6.97 7.26 1qwoA1 GLN 112 HE22 0.24 0.07 -0.00 -0.04 7.69 7.95 1qwoA1 LEU 113 H -0.05 0.40 -0.32 -0.55 8.37 7.85 1qwoA1 LEU 113 HA 0.11 0.07 0.58 -0.75 4.35 4.36 1qwoA1 LEU 113 HB2 -0.00 0.10 0.24 -0.04 1.64 1.95 1qwoA1 LEU 113 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 1qwoA1 LEU 113 HG 0.03 -0.03 0.12 -0.04 1.64 1.72 1qwoA1 LEU 113 HD13 0.26 0.05 0.02 -0.04 0.93 1.22 1qwoA1 LEU 113 HD23 0.04 0.05 0.13 -0.04 0.89 1.07 1qwoA1 VAL 114 H -0.01 0.49 -0.01 -0.55 8.24 8.16 1qwoA1 VAL 114 HA -0.02 0.19 0.51 -0.75 4.13 4.06 1qwoA1 VAL 114 HB -0.02 0.07 0.17 -0.04 2.12 2.30 1qwoA1 VAL 114 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1qwoA1 VAL 114 HG23 -0.01 0.06 0.05 -0.04 0.95 1.00 1qwoA1 ASN 115 H -0.01 0.71 -0.20 -0.55 8.53 8.49 1qwoA1 ASN 115 HA 0.01 -0.06 0.35 -0.75 4.76 4.30 1qwoA1 ASN 115 HB2 0.02 0.22 0.15 -0.04 2.88 3.23 1qwoA1 ASN 115 HB3 0.06 -0.05 -0.03 -0.04 2.79 2.73 1qwoA1 ASN 115 HD21 0.06 -0.01 -0.22 -0.04 7.03 6.82 1qwoA1 ASN 115 HD22 0.08 0.04 -0.29 -0.04 7.74 7.53 1qwoA1 SER 116 H 0.02 0.48 -0.20 -0.55 8.46 8.20 1qwoA1 SER 116 HA 0.04 0.01 0.43 -0.75 4.49 4.22 1qwoA1 SER 116 HB2 0.04 0.12 0.15 -0.04 3.95 4.22 1qwoA1 SER 116 HB3 0.26 0.07 0.18 -0.04 3.93 4.40 1qwoA1 GLY 117 H -0.24 0.56 -0.10 -0.55 8.43 8.10 1qwoA1 GLY 117 HA2 -1.47 0.00 0.52 -0.51 4.01 2.54 1qwoA1 GLY 117 HA3 -0.66 0.21 0.45 -0.51 4.01 3.50 1qwoA1 ILE 118 H -0.07 0.57 -0.12 -0.55 8.25 8.08 1qwoA1 ILE 118 HA -0.01 0.10 0.39 -0.75 4.18 3.91 1qwoA1 ILE 118 HB 0.00 0.10 0.16 -0.04 1.89 2.11 1qwoA1 ILE 118 HG12 -0.05 0.03 0.07 -0.04 1.49 1.50 1qwoA1 ILE 118 HG13 -0.04 0.06 0.08 -0.04 1.21 1.26 1qwoA1 ILE 118 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 1qwoA1 ILE 118 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.72 1qwoA1 LYS 119 H 0.04 0.68 -0.11 -0.55 8.42 8.48 1qwoA1 LYS 119 HA 0.06 -0.05 0.29 -0.75 4.32 3.86 1qwoA1 LYS 119 HB2 0.09 0.04 0.05 -0.04 1.87 2.01 1qwoA1 LYS 119 HB3 0.14 0.10 0.12 -0.04 1.79 2.11 1qwoA1 LYS 119 HG2 0.21 -0.01 -0.17 -0.04 1.46 1.45 1qwoA1 LYS 119 HG3 0.08 -0.12 0.01 -0.04 1.46 1.40 1qwoA1 LYS 119 HD2 0.11 -0.04 -0.09 -0.04 1.69 1.63 1qwoA1 LYS 119 HD3 0.14 0.07 -0.00 -0.04 1.68 1.85 1qwoA1 LYS 119 HE2 0.18 -0.05 -0.05 -0.04 2.99 3.03 1qwoA1 LYS 119 HE3 0.09 -0.09 -0.01 -0.04 2.99 2.93 1qwoA1 PHE 120 H 0.24 0.55 -0.26 -0.55 8.34 8.32 1qwoA1 PHE 120 HA 0.10 -0.02 0.35 -0.75 4.62 4.29 1qwoA1 PHE 120 HB2 0.35 0.01 0.08 -0.04 3.15 3.54 1qwoA1 PHE 120 HB3 0.15 0.12 0.15 -0.04 3.06 3.44 1qwoA1 PHE 120 HD2 0.20 0.01 -0.06 -0.04 7.28 7.39 1qwoA1 PHE 120 HE2 -0.24 -0.00 -0.10 -0.04 7.38 6.99 1qwoA1 PHE 120 HZ -0.09 -0.00 -0.08 -0.04 7.32 7.11 1qwoA1 TYR 121 H 0.25 0.54 -0.18 -0.55 8.29 8.34 1qwoA1 TYR 121 HA -0.18 0.02 0.29 -0.75 4.56 3.94 1qwoA1 TYR 121 HB2 -0.35 0.06 0.17 -0.04 3.06 2.89 1qwoA1 TYR 121 HB3 -0.17 0.06 0.14 -0.04 2.98 2.97 1qwoA1 TYR 121 HD2 -0.69 0.01 -0.19 -0.04 7.15 6.24 1qwoA1 TYR 121 HE2 -0.22 0.07 -0.19 -0.04 6.85 6.46 1qwoA1 GLN 122 H 0.04 0.57 -0.17 -0.55 8.47 8.36 1qwoA1 GLN 122 HA -0.06 0.00 0.30 -0.75 4.36 3.85 1qwoA1 GLN 122 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 1qwoA1 GLN 122 HB3 -0.04 -0.08 -0.01 -0.04 2.02 1.86 1qwoA1 GLN 122 HG2 0.05 -0.03 -0.00 -0.04 2.40 2.37 1qwoA1 GLN 122 HG3 0.08 0.19 0.04 -0.04 2.39 2.66 1qwoA1 GLN 122 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.81 1qwoA1 GLN 122 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 1qwoA1 ARG 123 H -0.16 0.67 -0.16 -0.55 8.46 8.26 1qwoA1 ARG 123 HA -0.30 -0.02 0.39 -0.75 4.34 3.66 1qwoA1 ARG 123 HB2 -0.20 0.01 0.08 -0.04 1.90 1.74 1qwoA1 ARG 123 HB3 -0.47 0.09 0.06 -0.04 1.80 1.44 1qwoA1 ARG 123 HG2 -1.56 -0.02 -0.16 -0.04 1.67 -0.11 1qwoA1 ARG 123 HG3 -0.44 -0.07 0.05 -0.04 1.67 1.17 1qwoA1 ARG 123 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.06 1qwoA1 ARG 123 HD3 -0.35 0.02 -0.08 -0.04 3.22 2.77 1qwoA1 TYR 124 H -0.37 0.52 -0.37 -0.55 8.29 7.52 1qwoA1 TYR 124 HA -0.23 0.10 0.87 -0.75 4.56 4.54 1qwoA1 TYR 124 HB2 -0.72 0.17 0.09 -0.04 3.06 2.57 1qwoA1 TYR 124 HB3 -0.30 -0.11 0.16 -0.04 2.98 2.68 1qwoA1 TYR 124 HD2 -0.38 0.06 0.00 -0.04 7.15 6.80 1qwoA1 TYR 124 HE2 -0.47 -0.03 -0.07 -0.04 6.85 6.25 1qwoA1 LYS 125 H -0.30 0.31 -0.28 -0.55 8.42 7.59 1qwoA1 LYS 125 HA -0.78 0.12 0.28 -0.75 4.32 3.19 1qwoA1 LYS 125 HB2 -0.31 0.18 0.14 -0.04 1.87 1.84 1qwoA1 LYS 125 HB3 -0.20 -0.09 0.09 -0.04 1.79 1.56 1qwoA1 LYS 125 HG2 -0.12 -0.04 -0.20 -0.04 1.46 1.05 1qwoA1 LYS 125 HG3 -0.27 0.01 -0.02 -0.04 1.46 1.14 1qwoA1 LYS 125 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 1qwoA1 LYS 125 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.64 1qwoA1 LYS 125 HE2 -0.07 0.05 0.02 -0.04 2.99 2.95 1qwoA1 LYS 125 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1qwoA1 ALA 126 H -0.14 0.10 -0.17 -0.55 8.40 7.64 1qwoA1 ALA 126 HA -0.08 0.06 0.32 -0.75 4.34 3.90 1qwoA1 ALA 126 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 1qwoA1 LEU 127 H -0.07 0.14 -0.21 -0.55 8.37 7.69 1qwoA1 LEU 127 HA -0.02 0.10 0.63 -0.75 4.35 4.31 1qwoA1 LEU 127 HB2 -0.03 0.02 0.08 -0.04 1.64 1.68 1qwoA1 LEU 127 HB3 -0.01 0.01 -0.15 -0.04 1.64 1.44 1qwoA1 LEU 127 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 1qwoA1 LEU 127 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.59 1qwoA1 LEU 127 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1qwoA1 ALA 128 H -0.17 0.57 0.04 -0.55 8.40 8.30 1qwoA1 ALA 128 HA 0.11 0.05 0.28 -0.75 4.34 4.02 1qwoA1 ALA 128 HB3 -0.33 0.00 0.03 -0.04 1.41 1.07 1qwoA1 ARG 129 H -0.10 0.48 -0.33 -0.55 8.46 7.97 1qwoA1 ARG 129 HA 0.12 0.01 0.41 -0.75 4.34 4.12 1qwoA1 ARG 129 HB2 -0.02 0.13 0.05 -0.04 1.90 2.02 1qwoA1 ARG 129 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 1qwoA1 ARG 129 HG2 0.07 -0.10 -0.24 -0.04 1.67 1.36 1qwoA1 ARG 129 HG3 -0.05 0.11 -0.00 -0.04 1.67 1.69 1qwoA1 ARG 129 HD2 -0.04 -0.01 -0.12 -0.04 3.22 3.00 1qwoA1 ARG 129 HD3 -0.01 0.09 -0.08 -0.04 3.22 3.18 1qwoA1 SER 130 H 0.03 0.42 -0.33 -0.55 8.46 8.04 1qwoA1 SER 130 HA 0.04 0.02 0.90 -0.75 4.49 4.70 1qwoA1 SER 130 HB2 0.02 -0.06 0.12 -0.04 3.95 3.98 1qwoA1 SER 130 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.80 1qwoA1 VAL 131 H 0.09 0.31 -0.02 -0.55 8.24 8.08 1qwoA1 VAL 131 HA 0.05 0.10 0.94 -0.75 4.13 4.47 1qwoA1 VAL 131 HB 0.08 -0.01 -0.07 -0.04 2.12 2.08 1qwoA1 VAL 131 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 1qwoA1 VAL 131 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1qwoA1 VAL 132 H 0.06 0.14 0.13 -0.55 8.24 8.03 1qwoA1 VAL 132 HA 0.15 0.22 0.77 -0.75 4.13 4.52 1qwoA1 VAL 132 HB 0.05 -0.08 0.17 -0.04 2.12 2.21 1qwoA1 VAL 132 HG13 0.05 0.04 -0.14 -0.04 0.97 0.88 1qwoA1 VAL 132 HG23 0.08 0.03 -0.11 -0.04 0.95 0.92 1qwoA1 PRO 133 HA -0.05 0.18 0.40 -0.51 4.44 4.46 1qwoA1 PRO 133 HB2 -0.12 -0.05 -0.15 -0.04 2.28 1.91 1qwoA1 PRO 133 HB3 -0.04 -0.04 -0.22 -0.04 2.02 1.68 1qwoA1 PRO 133 HG2 -0.48 -0.01 -0.03 -0.04 2.03 1.46 1qwoA1 PRO 133 HG3 0.05 0.04 -0.07 -0.04 2.03 2.01 1qwoA1 PRO 133 HD2 -0.16 0.04 0.15 -0.04 3.68 3.67 1qwoA1 PRO 133 HD3 0.11 0.39 0.16 -0.04 3.65 4.26 1qwoA1 PHE 134 H -0.08 0.64 0.41 -0.55 8.34 8.76 1qwoA1 PHE 134 HA -0.06 0.12 0.90 -0.75 4.62 4.83 1qwoA1 PHE 134 HB2 -0.18 0.03 0.16 -0.04 3.15 3.13 1qwoA1 PHE 134 HB3 -0.19 -0.05 0.21 -0.04 3.06 2.99 1qwoA1 PHE 134 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.18 1qwoA1 PHE 134 HE2 0.04 0.06 -0.07 -0.04 7.38 7.36 1qwoA1 PHE 134 HZ 0.05 0.01 -0.17 -0.04 7.32 7.18 1qwoA1 ILE 135 H -0.67 0.21 0.28 -0.55 8.25 7.51 1qwoA1 ILE 135 HA -0.13 0.39 1.01 -0.75 4.18 4.71 1qwoA1 ILE 135 HB -0.15 0.14 0.16 -0.04 1.89 2.00 1qwoA1 ILE 135 HG12 -0.10 -0.02 -0.29 -0.04 1.49 1.04 1qwoA1 ILE 135 HG13 -0.12 0.10 -0.47 -0.04 1.21 0.67 1qwoA1 ILE 135 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 1qwoA1 ILE 135 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.64 1qwoA1 ARG 136 H -0.04 0.57 0.52 -0.55 8.46 8.96 1qwoA1 ARG 136 HA -0.06 0.16 1.04 -0.75 4.34 4.73 1qwoA1 ARG 136 HB2 0.08 -0.09 0.08 -0.04 1.90 1.93 1qwoA1 ARG 136 HB3 0.07 -0.02 0.12 -0.04 1.80 1.93 1qwoA1 ARG 136 HG2 0.04 0.06 -0.06 -0.04 1.67 1.67 1qwoA1 ARG 136 HG3 0.11 0.00 -0.24 -0.04 1.67 1.50 1qwoA1 ARG 136 HD2 0.23 -0.08 -0.03 -0.04 3.22 3.30 1qwoA1 ARG 136 HD3 0.44 0.20 -0.03 -0.04 3.22 3.79 1qwoA1 ALA 137 H 0.01 0.67 0.43 -0.55 8.40 8.96 1qwoA1 ALA 137 HA 0.09 0.12 0.98 -0.75 4.34 4.78 1qwoA1 ALA 137 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1qwoA1 SER 138 H -0.01 0.61 0.29 -0.55 8.46 8.79 1qwoA1 SER 138 HA -0.00 0.07 0.68 -0.75 4.49 4.48 1qwoA1 SER 138 HB2 -0.03 0.09 0.14 -0.04 3.95 4.11 1qwoA1 SER 138 HB3 -0.09 -0.08 0.03 -0.04 3.93 3.76 1qwoA1 GLY 139 H -0.02 0.62 0.14 -0.55 8.43 8.63 1qwoA1 GLY 139 HA2 -0.02 0.08 0.20 -0.51 4.01 3.77 1qwoA1 GLY 139 HA3 -0.04 -0.00 0.24 -0.51 4.01 3.71 1qwoA1 SER 140 H 0.02 0.70 0.16 -0.55 8.46 8.79 1qwoA1 SER 140 HA 0.05 0.14 0.74 -0.75 4.49 4.67 1qwoA1 SER 140 HB2 0.21 0.09 -0.04 -0.04 3.95 4.17 1qwoA1 SER 140 HB3 0.13 0.07 0.02 -0.04 3.93 4.11 1qwoA1 ASP 141 H 0.03 0.21 0.13 -0.55 8.40 8.22 1qwoA1 ASP 141 HA -0.00 0.11 0.33 -0.75 4.63 4.32 1qwoA1 ASP 141 HB2 0.03 -0.02 0.14 -0.04 2.71 2.81 1qwoA1 ASP 141 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1qwoA1 ARG 142 H 0.05 0.09 -0.13 -0.55 8.46 7.92 1qwoA1 ARG 142 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1qwoA1 ARG 142 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 1qwoA1 ARG 142 HB3 0.05 0.07 0.11 -0.04 1.80 1.99 1qwoA1 ARG 142 HG2 0.11 -0.15 0.04 -0.04 1.67 1.62 1qwoA1 ARG 142 HG3 0.11 0.03 -0.14 -0.04 1.67 1.62 1qwoA1 ARG 142 HD2 0.12 0.11 -0.03 -0.04 3.22 3.38 1qwoA1 ARG 142 HD3 0.10 0.30 0.04 -0.04 3.22 3.62 1qwoA1 VAL 143 H 0.02 0.05 -0.35 -0.55 8.24 7.41 1qwoA1 VAL 143 HA -0.04 0.18 0.59 -0.75 4.13 4.10 1qwoA1 VAL 143 HB -0.05 0.11 0.14 -0.04 2.12 2.29 1qwoA1 VAL 143 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 1qwoA1 VAL 143 HG23 -0.26 -0.01 -0.04 -0.04 0.95 0.59 1qwoA1 ILE 144 H -0.04 0.52 0.03 -0.55 8.25 8.21 1qwoA1 ILE 144 HA -0.13 0.05 0.46 -0.75 4.18 3.81 1qwoA1 ILE 144 HB -0.04 0.03 0.14 -0.04 1.89 1.97 1qwoA1 ILE 144 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.37 1qwoA1 ILE 144 HG13 -0.04 0.11 0.06 -0.04 1.21 1.30 1qwoA1 ILE 144 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1qwoA1 ILE 144 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.60 1qwoA1 ALA 145 H -0.06 0.58 -0.06 -0.55 8.40 8.31 1qwoA1 ALA 145 HA -0.08 0.02 0.42 -0.75 4.34 3.95 1qwoA1 ALA 145 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1qwoA1 SER 146 H -0.11 0.37 -0.40 -0.55 8.46 7.78 1qwoA1 SER 146 HA -0.10 0.00 0.51 -0.75 4.49 4.15 1qwoA1 SER 146 HB2 -0.12 0.08 0.13 -0.04 3.95 3.99 1qwoA1 SER 146 HB3 -0.04 0.02 -0.15 -0.04 3.93 3.72 1qwoA1 GLY 147 H -0.54 0.54 -0.12 -0.55 8.43 7.76 1qwoA1 GLY 147 HA2 -2.10 0.03 0.45 -0.51 4.01 1.88 1qwoA1 GLY 147 HA3 -0.92 0.04 0.28 -0.51 4.01 2.91 1qwoA1 GLU 148 H -0.22 0.54 -0.13 -0.55 8.60 8.25 1qwoA1 GLU 148 HA -0.07 0.04 0.38 -0.75 4.29 3.88 1qwoA1 GLU 148 HB2 -0.07 0.09 0.13 -0.04 2.09 2.20 1qwoA1 GLU 148 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.88 1qwoA1 GLU 148 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 1qwoA1 GLU 148 HG3 -0.11 0.16 0.04 -0.04 2.34 2.39 1qwoA1 LYS 149 H -0.09 0.51 -0.20 -0.55 8.42 8.09 1qwoA1 LYS 149 HA -0.01 -0.01 0.47 -0.75 4.32 4.02 1qwoA1 LYS 149 HB2 -0.03 0.13 0.21 -0.04 1.87 2.13 1qwoA1 LYS 149 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1qwoA1 LYS 149 HG2 -0.04 0.04 0.06 -0.04 1.46 1.48 1qwoA1 LYS 149 HG3 -0.04 -0.07 0.07 -0.04 1.46 1.38 1qwoA1 LYS 149 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1qwoA1 LYS 149 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1qwoA1 LYS 149 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 1qwoA1 LYS 149 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1qwoA1 PHE 150 H 0.07 0.64 -0.12 -0.55 8.34 8.38 1qwoA1 PHE 150 HA 0.08 0.15 0.50 -0.75 4.62 4.59 1qwoA1 PHE 150 HB2 0.12 0.05 0.11 -0.04 3.15 3.39 1qwoA1 PHE 150 HB3 0.01 0.12 0.14 -0.04 3.06 3.29 1qwoA1 PHE 150 HD2 0.15 0.04 -0.20 -0.04 7.28 7.23 1qwoA1 PHE 150 HE2 -0.04 0.03 -0.15 -0.04 7.38 7.17 1qwoA1 PHE 150 HZ -0.46 -0.00 -0.07 -0.04 7.32 6.75 1qwoA1 ILE 151 H 0.15 0.58 -0.22 -0.55 8.25 8.21 1qwoA1 ILE 151 HA 0.24 0.02 0.39 -0.75 4.18 4.06 1qwoA1 ILE 151 HB 0.05 0.08 0.14 -0.04 1.89 2.11 1qwoA1 ILE 151 HG12 0.09 -0.00 -0.06 -0.04 1.49 1.48 1qwoA1 ILE 151 HG13 0.14 0.07 -0.01 -0.04 1.21 1.37 1qwoA1 ILE 151 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 1qwoA1 ILE 151 HD13 -0.02 0.02 -0.27 -0.04 0.88 0.58 1qwoA1 GLU 152 H 0.04 0.52 -0.13 -0.55 8.60 8.49 1qwoA1 GLU 152 HA 0.03 0.00 0.45 -0.75 4.29 4.02 1qwoA1 GLU 152 HB2 0.01 0.16 0.23 -0.04 2.09 2.45 1qwoA1 GLU 152 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1qwoA1 GLU 152 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 1qwoA1 GLU 152 HG3 0.00 0.19 0.06 -0.04 2.34 2.56 1qwoA1 GLY 153 H 0.00 0.56 -0.13 -0.55 8.43 8.31 1qwoA1 GLY 153 HA2 -0.03 -0.05 0.41 -0.51 4.01 3.83 1qwoA1 GLY 153 HA3 -0.05 0.23 0.45 -0.51 4.01 4.13 1qwoA1 PHE 154 H 0.07 0.69 -0.01 -0.55 8.34 8.53 1qwoA1 PHE 154 HA -0.01 0.08 0.36 -0.75 4.62 4.29 1qwoA1 PHE 154 HB2 -0.05 -0.01 0.12 -0.04 3.15 3.17 1qwoA1 PHE 154 HB3 0.07 0.09 0.17 -0.04 3.06 3.35 1qwoA1 PHE 154 HD2 0.25 0.01 -0.05 -0.04 7.28 7.45 1qwoA1 PHE 154 HE2 0.13 0.04 -0.02 -0.04 7.38 7.49 1qwoA1 PHE 154 HZ 0.19 0.16 0.07 -0.04 7.32 7.69 1qwoA1 GLN 155 H 0.14 0.69 -0.14 -0.55 8.47 8.61 1qwoA1 GLN 155 HA -0.09 0.07 0.42 -0.75 4.36 4.01 1qwoA1 GLN 155 HB2 0.04 0.09 0.15 -0.04 2.15 2.39 1qwoA1 GLN 155 HB3 -0.00 -0.07 0.00 -0.04 2.02 1.90 1qwoA1 GLN 155 HG2 0.22 0.07 0.07 -0.04 2.40 2.72 1qwoA1 GLN 155 HG3 0.08 -0.09 0.01 -0.04 2.39 2.35 1qwoA1 GLN 155 HE21 0.05 0.49 -0.13 -0.04 6.97 7.33 1qwoA1 GLN 155 HE22 0.04 -0.13 -0.00 -0.04 7.69 7.55 1qwoA1 GLN 156 H -0.06 0.51 -0.19 -0.55 8.47 8.19 1qwoA1 GLN 156 HA -0.09 -0.01 0.44 -0.75 4.36 3.95 1qwoA1 GLN 156 HB2 -0.05 0.02 0.12 -0.04 2.15 2.21 1qwoA1 GLN 156 HB3 -0.07 0.11 0.20 -0.04 2.02 2.23 1qwoA1 GLN 156 HG2 -0.07 0.00 -0.26 -0.04 2.40 2.03 1qwoA1 GLN 156 HG3 -0.06 -0.05 0.02 -0.04 2.39 2.27 1qwoA1 GLN 156 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1qwoA1 GLN 156 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.56 1qwoA1 ALA 157 H -0.21 0.62 -0.09 -0.55 8.40 8.17 1qwoA1 ALA 157 HA -0.20 -0.03 0.42 -0.75 4.34 3.77 1qwoA1 ALA 157 HB3 -0.22 0.01 0.13 -0.04 1.41 1.29 1qwoA1 LYS 158 H -0.70 0.53 -0.20 -0.55 8.42 7.51 1qwoA1 LYS 158 HA -1.26 -0.02 0.29 -0.75 4.32 2.58 1qwoA1 LYS 158 HB2 -0.93 0.06 0.08 -0.04 1.87 1.04 1qwoA1 LYS 158 HB3 -0.38 0.04 0.12 -0.04 1.79 1.53 1qwoA1 LYS 158 HG2 -0.16 -0.05 -0.17 -0.04 1.46 1.04 1qwoA1 LYS 158 HG3 -0.12 -0.07 0.01 -0.04 1.46 1.24 1qwoA1 LYS 158 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 1qwoA1 LYS 158 HD3 0.02 0.03 -0.11 -0.04 1.68 1.58 1qwoA1 LYS 158 HE2 0.19 0.02 -0.04 -0.04 2.99 3.12 1qwoA1 LYS 158 HE3 -0.18 -0.13 -0.01 -0.04 2.99 2.63 1qwoA1 LEU 159 H -0.24 0.59 -0.17 -0.55 8.37 8.01 1qwoA1 LEU 159 HA -0.11 0.03 0.42 -0.75 4.35 3.94 1qwoA1 LEU 159 HB2 -0.09 0.06 0.12 -0.04 1.64 1.69 1qwoA1 LEU 159 HB3 -0.10 0.08 0.11 -0.04 1.64 1.68 1qwoA1 LEU 159 HG -0.06 -0.03 -0.10 -0.04 1.64 1.41 1qwoA1 LEU 159 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1qwoA1 LEU 159 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 1qwoA1 ALA 160 H -0.18 0.39 -0.35 -0.55 8.40 7.72 1qwoA1 ALA 160 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 1qwoA1 ALA 160 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.38 1qwoA1 ASP 161 H -0.14 0.43 -0.59 -0.55 8.40 7.55 1qwoA1 ASP 161 HA -0.02 0.09 0.78 -0.75 4.63 4.73 1qwoA1 ASP 161 HB2 0.03 0.05 0.01 -0.04 2.71 2.76 1qwoA1 ASP 161 HB3 -0.04 0.20 0.22 -0.04 2.70 3.03 1qwoA1 PRO 162 HA -0.02 0.14 0.38 -0.51 4.44 4.44 1qwoA1 PRO 162 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.19 1qwoA1 PRO 162 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1qwoA1 PRO 162 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 1qwoA1 PRO 162 HG3 -0.02 0.05 0.05 -0.04 2.03 2.08 1qwoA1 PRO 162 HD2 -0.01 0.00 0.23 -0.04 3.68 3.86 1qwoA1 PRO 162 HD3 -0.02 0.51 0.27 -0.04 3.65 4.37 1qwoA1 GLY 163 H 0.00 0.02 -0.50 -0.55 8.43 7.41 1qwoA1 GLY 163 HA2 -0.00 0.08 0.52 -0.51 4.01 4.11 1qwoA1 GLY 163 HA3 0.00 -0.07 0.23 -0.51 4.01 3.67 1qwoA1 ALA 164 H 0.01 0.46 -0.18 -0.55 8.40 8.15 1qwoA1 ALA 164 HA 0.04 -0.01 0.63 -0.75 4.34 4.25 1qwoA1 ALA 164 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1qwoA1 THR 165 H 0.03 0.50 0.27 -0.55 8.28 8.53 1qwoA1 THR 165 HA 0.01 0.16 0.83 -0.75 4.39 4.64 1qwoA1 THR 165 HB 0.01 -0.09 0.06 -0.04 4.32 4.26 1qwoA1 THR 165 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1qwoA1 ASN 167 H 0.04 0.61 0.23 -0.55 8.53 8.86 1qwoA1 ASN 167 HA 0.03 0.05 0.88 -0.75 4.76 4.96 1qwoA1 ASN 167 HB2 0.03 -0.01 0.01 -0.04 2.88 2.88 1qwoA1 ASN 167 HB3 0.06 0.07 0.02 -0.04 2.79 2.90 1qwoA1 ASN 167 HD21 0.03 -0.07 0.00 -0.04 7.03 6.95 1qwoA1 ASN 167 HD22 0.03 0.11 0.03 -0.04 7.74 7.87 1qwoA1 ARG 168 H 0.02 0.12 -0.08 -0.55 8.46 7.97 1qwoA1 ARG 168 HA 0.04 0.31 0.70 -0.75 4.34 4.63 1qwoA1 ARG 168 HB2 0.00 -0.06 -0.04 -0.04 1.90 1.77 1qwoA1 ARG 168 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 1qwoA1 ARG 168 HG2 -0.02 0.09 -0.29 -0.04 1.67 1.40 1qwoA1 ARG 168 HG3 -0.01 0.01 -0.28 -0.04 1.67 1.35 1qwoA1 ARG 168 HD2 -0.03 -0.08 -0.08 -0.04 3.22 2.99 1qwoA1 ARG 168 HD3 -0.07 -0.05 -0.17 -0.04 3.22 2.89 1qwoA1 ALA 169 H 0.05 0.02 -0.28 -0.55 8.40 7.64 1qwoA1 ALA 169 HA 0.04 -0.04 0.43 -0.75 4.34 4.01 1qwoA1 ALA 169 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1qwoA1 ALA 170 H 0.04 -0.01 0.15 -0.55 8.40 8.03 1qwoA1 ALA 170 HA 0.11 0.16 0.43 -0.75 4.34 4.29 1qwoA1 ALA 170 HB3 0.05 -0.01 0.06 -0.04 1.41 1.46 1qwoA1 PRO 171 HA 0.02 0.05 0.64 -0.51 4.44 4.63 1qwoA1 PRO 171 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.23 1qwoA1 PRO 171 HB3 -0.01 0.15 0.10 -0.04 2.02 2.22 1qwoA1 PRO 171 HG2 0.03 -0.09 0.05 -0.04 2.03 1.98 1qwoA1 PRO 171 HG3 -0.10 0.04 0.07 -0.04 2.03 2.00 1qwoA1 PRO 171 HD2 0.16 -0.00 0.22 -0.04 3.68 4.02 1qwoA1 PRO 171 HD3 0.19 0.28 0.19 -0.04 3.65 4.27 1qwoA1 ALA 172 H -0.02 0.14 0.16 -0.55 8.40 8.13 1qwoA1 ALA 172 HA -0.02 0.11 0.71 -0.75 4.34 4.39 1qwoA1 ALA 172 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1qwoA1 ILE 173 H -0.05 0.11 0.01 -0.55 8.25 7.77 1qwoA1 ILE 173 HA -0.11 0.15 0.72 -0.75 4.18 4.19 1qwoA1 ILE 173 HB -0.06 -0.04 0.07 -0.04 1.89 1.82 1qwoA1 ILE 173 HG12 -0.08 0.07 -0.15 -0.04 1.49 1.28 1qwoA1 ILE 173 HG13 -0.08 0.00 -0.10 -0.04 1.21 1.00 1qwoA1 ILE 173 HG23 -0.06 -0.03 -0.28 -0.04 0.93 0.52 1qwoA1 ILE 173 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.62 1qwoA1 SER 174 H -0.29 0.55 0.25 -0.55 8.46 8.43 1qwoA1 SER 174 HA -0.07 0.04 0.38 -0.75 4.49 4.09 1qwoA1 SER 174 HB2 -0.77 0.08 0.20 -0.04 3.95 3.41 1qwoA1 SER 174 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 1qwoA1 VAL 175 H -0.12 0.27 0.09 -0.55 8.24 7.94 1qwoA1 VAL 175 HA 0.02 0.17 0.90 -0.75 4.13 4.47 1qwoA1 VAL 175 HB 0.06 -0.10 0.14 -0.04 2.12 2.18 1qwoA1 VAL 175 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 1qwoA1 VAL 175 HG23 0.19 0.08 -0.09 -0.04 0.95 1.09 1qwoA1 ILE 176 H -0.01 0.25 0.09 -0.55 8.25 8.03 1qwoA1 ILE 176 HA -0.02 0.33 0.91 -0.75 4.18 4.64 1qwoA1 ILE 176 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 1qwoA1 ILE 176 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.36 1qwoA1 ILE 176 HG13 -0.03 0.02 -0.31 -0.04 1.21 0.85 1qwoA1 ILE 176 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1qwoA1 ILE 176 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 1qwoA1 ILE 177 H -0.03 0.54 0.22 -0.55 8.25 8.42 1qwoA1 ILE 177 HA -0.17 0.20 0.62 -0.75 4.18 4.07 1qwoA1 ILE 177 HB -0.00 -0.14 0.10 -0.04 1.89 1.81 1qwoA1 ILE 177 HG12 0.07 0.07 -0.13 -0.04 1.49 1.46 1qwoA1 ILE 177 HG13 0.04 0.06 -0.14 -0.04 1.21 1.13 1qwoA1 ILE 177 HG23 0.02 0.02 -0.03 -0.04 0.93 0.89 1qwoA1 ILE 177 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.88 1qwoA1 PRO 178 HA -0.17 0.01 0.39 -0.51 4.44 4.15 1qwoA1 PRO 178 HB2 -0.62 -0.03 -0.05 -0.04 2.28 1.54 1qwoA1 PRO 178 HB3 -0.20 0.03 0.04 -0.04 2.02 1.85 1qwoA1 PRO 178 HG2 -0.62 0.02 0.07 -0.04 2.03 1.46 1qwoA1 PRO 178 HG3 -0.27 0.08 0.08 -0.04 2.03 1.87 1qwoA1 PRO 178 HD2 -1.64 0.05 0.19 -0.04 3.68 2.24 1qwoA1 PRO 178 HD3 -0.40 0.37 0.38 -0.04 3.65 3.96 1qwoA1 GLU 179 H -0.05 0.21 0.21 -0.55 8.60 8.42 1qwoA1 GLU 179 HA 0.02 0.18 0.84 -0.75 4.29 4.58 1qwoA1 GLU 179 HB2 0.01 0.06 0.21 -0.04 2.09 2.32 1qwoA1 GLU 179 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 1qwoA1 GLU 179 HG2 0.05 0.06 -0.09 -0.04 2.34 2.32 1qwoA1 GLU 179 HG3 0.02 -0.08 -0.12 -0.04 2.34 2.12 1qwoA1 SER 180 H 0.08 0.45 0.15 -0.55 8.46 8.59 1qwoA1 SER 180 HA 0.06 0.11 0.69 -0.75 4.49 4.60 1qwoA1 SER 180 HB2 0.08 0.13 -0.34 -0.04 3.95 3.78 1qwoA1 SER 180 HB3 0.19 -0.03 -0.13 -0.04 3.93 3.92 1qwoA1 GLU 181 H 0.07 0.18 0.13 -0.55 8.60 8.43 1qwoA1 GLU 181 HA 0.10 0.16 0.37 -0.75 4.29 4.17 1qwoA1 GLU 181 HB2 0.06 -0.03 0.15 -0.04 2.09 2.22 1qwoA1 GLU 181 HB3 0.07 -0.01 -0.01 -0.04 1.99 1.99 1qwoA1 GLU 181 HG2 0.08 -0.01 0.07 -0.04 2.34 2.44 1qwoA1 GLU 181 HG3 0.09 0.27 0.19 -0.04 2.34 2.85 1qwoA1 THR 182 H 0.11 -0.07 -0.61 -0.55 8.28 7.16 1qwoA1 THR 182 HA 0.09 0.26 0.87 -0.75 4.39 4.86 1qwoA1 THR 182 HB 0.04 0.02 0.14 -0.04 4.32 4.48 1qwoA1 THR 182 HG23 0.05 -0.00 -0.15 -0.04 1.22 1.08 1qwoA1 PHE 183 H 0.21 0.35 -0.19 -0.55 8.34 8.16 1qwoA1 PHE 183 HA 0.04 0.14 0.79 -0.75 4.62 4.84 1qwoA1 PHE 183 HB2 0.04 -0.09 -0.08 -0.04 3.15 2.98 1qwoA1 PHE 183 HB3 0.05 0.10 -0.03 -0.04 3.06 3.13 1qwoA1 PHE 183 HD2 0.04 -0.01 -0.39 -0.04 7.28 6.87 1qwoA1 PHE 183 HE2 0.03 0.02 0.01 -0.04 7.38 7.39 1qwoA1 PHE 183 HZ 0.03 -0.02 0.03 -0.04 7.32 7.31 1qwoA1 ASN 184 H -0.29 0.14 -0.03 -0.55 8.53 7.80 1qwoA1 ASN 184 HA 0.13 -0.01 0.44 -0.75 4.76 4.57 1qwoA1 ASN 184 HB2 -0.12 -0.15 -0.10 -0.04 2.88 2.48 1qwoA1 ASN 184 HB3 -0.01 0.10 -0.53 -0.04 2.79 2.31 1qwoA1 ASN 184 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 1qwoA1 ASN 184 HD22 -0.08 0.19 0.04 -0.04 7.74 7.85 1qwoA1 ASN 185 H 0.18 0.19 0.21 -0.55 8.53 8.56 1qwoA1 ASN 185 HA 0.20 0.06 0.79 -0.75 4.76 5.05 1qwoA1 ASN 185 HB2 0.22 0.19 -0.16 -0.04 2.88 3.08 1qwoA1 ASN 185 HB3 0.15 0.19 0.23 -0.04 2.79 3.32 1qwoA1 ASN 185 HD21 0.03 -0.15 -0.10 -0.04 7.03 6.76 1qwoA1 ASN 185 HD22 0.02 0.30 -0.19 -0.04 7.74 7.84 1qwoA1 THR 186 H 0.11 0.22 0.05 -0.55 8.28 8.11 1qwoA1 THR 186 HA 0.07 0.07 0.40 -0.75 4.39 4.18 1qwoA1 THR 186 HB 0.19 -0.06 -0.04 -0.04 4.32 4.36 1qwoA1 THR 186 HG23 -0.01 0.01 -0.32 -0.04 1.22 0.85 1qwoA1 LEU 187 H 0.09 0.06 -0.44 -0.55 8.37 7.54 1qwoA1 LEU 187 HA -0.02 0.19 0.65 -0.75 4.35 4.42 1qwoA1 LEU 187 HB2 0.04 -0.01 -0.03 -0.04 1.64 1.60 1qwoA1 LEU 187 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 1qwoA1 LEU 187 HG 0.12 -0.10 -0.19 -0.04 1.64 1.43 1qwoA1 LEU 187 HD13 0.05 0.05 -0.17 -0.04 0.93 0.83 1qwoA1 LEU 187 HD23 0.02 0.04 -0.24 -0.04 0.89 0.67 1qwoA1 ASP 188 H 0.10 0.38 -0.34 -0.55 8.40 7.99 1qwoA1 ASP 188 HA 0.12 -0.07 0.49 -0.75 4.63 4.43 1qwoA1 ASP 188 HB2 0.18 0.03 -0.15 -0.04 2.71 2.72 1qwoA1 ASP 188 HB3 0.07 0.03 0.04 -0.04 2.70 2.80 1qwoA1 HIS 189 H 0.17 0.02 0.07 -0.55 8.41 8.13 1qwoA1 HIS 189 HA 0.16 0.07 0.40 -0.75 4.63 4.50 1qwoA1 HIS 189 HB2 0.21 -0.02 0.07 -0.04 3.26 3.48 1qwoA1 HIS 189 HB3 0.13 0.05 0.10 -0.04 3.20 3.44 1qwoA1 HIS 189 HD2 0.04 -0.11 -0.04 -0.04 6.97 6.81 1qwoA1 HIS 189 HE1 0.26 0.05 -0.05 -0.04 7.75 7.96 1qwoA1 GLY 190 H 0.29 -0.13 0.27 -0.55 8.43 8.31 1qwoA1 GLY 190 HA2 0.21 0.05 0.27 -0.51 4.01 4.03 1qwoA1 GLY 190 HA3 0.11 0.16 0.49 -0.51 4.01 4.26 1qwoA1 VAL 191 H 0.27 -0.05 0.21 -0.55 8.24 8.12 1qwoA1 VAL 191 HA 0.18 0.43 0.72 -0.75 4.13 4.71 1qwoA1 VAL 191 HB 0.26 0.05 0.10 -0.04 2.12 2.49 1qwoA1 VAL 191 HG13 0.18 0.02 -0.30 -0.04 0.97 0.83 1qwoA1 VAL 191 HG23 0.50 -0.02 -0.09 -0.04 0.95 1.30 1qwoA1 CYS 192 H 0.15 -0.03 -0.10 -0.55 8.50 7.97 1qwoA1 CYS 192 HA -0.60 0.15 0.62 -0.75 4.58 4.00 1qwoA1 CYS 192 HB2 -0.69 0.04 0.08 -0.04 2.97 2.36 1qwoA1 CYS 192 HB3 -0.06 -0.03 0.17 -0.04 2.97 3.01 1qwoA1 THR 193 H -0.15 0.31 0.21 -0.55 8.28 8.10 1qwoA1 THR 193 HA 0.02 0.04 0.16 -0.75 4.39 3.86 1qwoA1 THR 193 HB -0.01 0.17 0.25 -0.04 4.32 4.69 1qwoA1 THR 193 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 1qwoA1 LYS 194 H -0.25 0.50 0.09 -0.55 8.42 8.21 1qwoA1 LYS 194 HA -0.08 0.05 0.32 -0.75 4.32 3.85 1qwoA1 LYS 194 HB2 -0.14 0.12 0.07 -0.04 1.87 1.88 1qwoA1 LYS 194 HB3 -0.18 -0.08 0.09 -0.04 1.79 1.57 1qwoA1 LYS 194 HG2 -0.07 -0.08 -0.18 -0.04 1.46 1.09 1qwoA1 LYS 194 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.35 1qwoA1 LYS 194 HD2 -0.09 0.17 0.02 -0.04 1.69 1.75 1qwoA1 LYS 194 HD3 -0.08 -0.05 -0.10 -0.04 1.68 1.41 1qwoA1 LYS 194 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.80 1qwoA1 LYS 194 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1qwoA1 PHE 195 H -0.05 0.08 -0.23 -0.55 8.34 7.59 1qwoA1 PHE 195 HA -0.12 0.01 0.42 -0.75 4.62 4.17 1qwoA1 PHE 195 HB2 -0.16 -0.05 0.06 -0.04 3.15 2.96 1qwoA1 PHE 195 HB3 -0.13 0.08 0.10 -0.04 3.06 3.07 1qwoA1 PHE 195 HD2 -0.06 -0.10 -0.15 -0.04 7.28 6.93 1qwoA1 PHE 195 HE2 -0.29 -0.00 -0.06 -0.04 7.38 6.98 1qwoA1 PHE 195 HZ -0.57 0.06 0.03 -0.04 7.32 6.80 1qwoA1 GLU 196 H 0.02 0.50 -0.17 -0.55 8.60 8.41 1qwoA1 GLU 196 HA -0.16 -0.00 0.36 -0.75 4.29 3.73 1qwoA1 GLU 196 HB2 0.03 0.13 0.03 -0.04 2.09 2.24 1qwoA1 GLU 196 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1qwoA1 GLU 196 HG2 0.21 0.06 -0.15 -0.04 2.34 2.42 1qwoA1 GLU 196 HG3 0.15 0.18 -0.10 -0.04 2.34 2.54 1qwoA1 ALA 197 H -0.11 0.35 -0.42 -0.55 8.40 7.68 1qwoA1 ALA 197 HA -0.08 0.09 0.69 -0.75 4.34 4.29 1qwoA1 ALA 197 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.40 1qwoA1 SER 198 H -0.28 0.45 -0.31 -0.55 8.46 7.77 1qwoA1 SER 198 HA -0.14 -0.03 0.39 -0.75 4.49 3.96 1qwoA1 SER 198 HB2 -0.25 0.04 0.19 -0.04 3.95 3.89 1qwoA1 SER 198 HB3 -0.50 0.16 0.19 -0.04 3.93 3.74 1qwoA1 GLN 199 H -0.10 0.13 0.24 -0.55 8.47 8.19 1qwoA1 GLN 199 HA -0.09 0.21 0.85 -0.75 4.36 4.57 1qwoA1 GLN 199 HB2 -0.06 0.02 0.10 -0.04 2.15 2.16 1qwoA1 GLN 199 HB3 -0.05 -0.08 0.15 -0.04 2.02 2.01 1qwoA1 GLN 199 HG2 -0.06 0.18 0.00 -0.04 2.40 2.48 1qwoA1 GLN 199 HG3 -0.04 -0.03 0.02 -0.04 2.39 2.30 1qwoA1 GLN 199 HE21 -0.06 -0.04 -0.11 -0.04 6.97 6.72 1qwoA1 GLN 199 HE22 -0.07 0.39 -0.21 -0.04 7.69 7.75 1qwoA1 LEU 200 H -0.11 0.15 -0.01 -0.55 8.37 7.85 1qwoA1 LEU 200 HA -0.07 0.06 0.28 -0.75 4.35 3.87 1qwoA1 LEU 200 HB2 -0.06 -0.01 0.15 -0.04 1.64 1.68 1qwoA1 LEU 200 HB3 -0.08 0.09 0.14 -0.04 1.64 1.75 1qwoA1 LEU 200 HG -0.02 -0.03 -0.26 -0.04 1.64 1.30 1qwoA1 LEU 200 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 1qwoA1 LEU 200 HD23 0.04 0.04 0.06 -0.04 0.89 0.99 1qwoA1 GLY 201 H -0.11 0.21 -0.16 -0.55 8.43 7.82 1qwoA1 GLY 201 HA2 0.02 0.05 0.20 -0.51 4.01 3.76 1qwoA1 GLY 201 HA3 -0.06 0.11 0.13 -0.51 4.01 3.68 1qwoA1 ASP 202 H -0.05 0.17 -0.28 -0.55 8.40 7.69 1qwoA1 ASP 202 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1qwoA1 ASP 202 HB2 -0.03 0.13 0.11 -0.04 2.71 2.88 1qwoA1 ASP 202 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.64 1qwoA1 GLU 203 H -0.04 0.55 -0.15 -0.55 8.60 8.42 1qwoA1 GLU 203 HA -0.01 0.01 0.46 -0.75 4.29 3.99 1qwoA1 GLU 203 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 1qwoA1 GLU 203 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 1qwoA1 GLU 203 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 1qwoA1 GLU 203 HG3 -0.03 0.07 0.05 -0.04 2.34 2.38 1qwoA1 VAL 204 H -0.05 0.61 -0.07 -0.55 8.24 8.18 1qwoA1 VAL 204 HA -0.07 0.04 0.46 -0.75 4.13 3.82 1qwoA1 VAL 204 HB -0.06 0.08 0.11 -0.04 2.12 2.20 1qwoA1 VAL 204 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 1qwoA1 VAL 204 HG23 -0.42 0.04 0.01 -0.04 0.95 0.54 1qwoA1 ALA 205 H 0.02 0.57 -0.14 -0.55 8.40 8.31 1qwoA1 ALA 205 HA 0.11 0.02 0.39 -0.75 4.34 4.12 1qwoA1 ALA 205 HB3 0.06 0.01 0.09 -0.04 1.41 1.54 1qwoA1 ALA 206 H 0.03 0.59 -0.16 -0.55 8.40 8.31 1qwoA1 ALA 206 HA 0.03 -0.05 0.38 -0.75 4.34 3.95 1qwoA1 ALA 206 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1qwoA1 ASN 207 H 0.03 0.55 -0.16 -0.55 8.53 8.41 1qwoA1 ASN 207 HA 0.01 -0.01 0.45 -0.75 4.76 4.46 1qwoA1 ASN 207 HB2 0.03 0.14 0.23 -0.04 2.88 3.24 1qwoA1 ASN 207 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.78 1qwoA1 ASN 207 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 1qwoA1 ASN 207 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1qwoA1 PHE 208 H 0.22 0.58 -0.09 -0.55 8.34 8.50 1qwoA1 PHE 208 HA 0.09 0.10 0.55 -0.75 4.62 4.61 1qwoA1 PHE 208 HB2 0.09 0.10 0.13 -0.04 3.15 3.43 1qwoA1 PHE 208 HB3 0.12 0.02 0.15 -0.04 3.06 3.30 1qwoA1 PHE 208 HD2 0.22 0.13 -0.08 -0.04 7.28 7.52 1qwoA1 PHE 208 HE2 0.02 0.08 -0.18 -0.04 7.38 7.25 1qwoA1 PHE 208 HZ 0.05 -0.06 -0.08 -0.04 7.32 7.19 1qwoA1 THR 209 H 0.15 0.65 -0.08 -0.55 8.28 8.45 1qwoA1 THR 209 HA -0.41 -0.03 0.49 -0.75 4.39 3.68 1qwoA1 THR 209 HB -0.04 0.16 0.15 -0.04 4.32 4.55 1qwoA1 THR 209 HG23 -0.24 -0.05 -0.11 -0.04 1.22 0.78 1qwoA1 ALA 210 H -0.07 0.56 -0.19 -0.55 8.40 8.15 1qwoA1 ALA 210 HA -0.12 -0.09 0.46 -0.75 4.34 3.83 1qwoA1 ALA 210 HB3 -0.05 0.05 0.13 -0.04 1.41 1.50 1qwoA1 LEU 211 H -0.13 0.37 -0.32 -0.55 8.37 7.74 1qwoA1 LEU 211 HA -0.07 0.04 0.66 -0.75 4.35 4.23 1qwoA1 LEU 211 HB2 -0.27 0.17 0.21 -0.04 1.64 1.71 1qwoA1 LEU 211 HB3 -0.08 -0.07 0.07 -0.04 1.64 1.52 1qwoA1 LEU 211 HG -0.03 0.20 0.14 -0.04 1.64 1.92 1qwoA1 LEU 211 HD13 0.07 -0.01 0.10 -0.04 0.93 1.05 1qwoA1 LEU 211 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.84 1qwoA1 PHE 212 H -0.26 0.32 0.01 -0.55 8.34 7.85 1qwoA1 PHE 212 HA -0.12 0.18 0.75 -0.75 4.62 4.67 1qwoA1 PHE 212 HB2 -0.12 -0.07 0.08 -0.04 3.15 3.00 1qwoA1 PHE 212 HB3 -0.36 0.05 0.02 -0.04 3.06 2.73 1qwoA1 PHE 212 HD2 -0.42 0.06 -0.12 -0.04 7.28 6.76 1qwoA1 PHE 212 HE2 0.05 -0.02 -0.11 -0.04 7.38 7.26 1qwoA1 PHE 212 HZ 0.11 -0.04 -0.07 -0.04 7.32 7.28 1qwoA1 ALA 213 H -0.57 0.67 0.09 -0.55 8.40 8.05 1qwoA1 ALA 213 HA -0.29 0.01 0.41 -0.75 4.34 3.72 1qwoA1 ALA 213 HB3 -0.38 -0.01 0.10 -0.04 1.41 1.08 1qwoA1 PRO 214 HA -0.04 -0.00 0.39 -0.51 4.44 4.28 1qwoA1 PRO 214 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 1qwoA1 PRO 214 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1qwoA1 PRO 214 HG2 -0.06 0.21 0.10 -0.04 2.03 2.23 1qwoA1 PRO 214 HG3 -0.07 -0.06 0.09 -0.04 2.03 1.95 1qwoA1 PRO 214 HD2 -0.11 0.24 -0.44 -0.04 3.68 3.34 1qwoA1 PRO 214 HD3 -0.17 0.08 0.03 -0.04 3.65 3.55 1qwoA1 ASP 215 H 0.00 0.28 -0.22 -0.55 8.40 7.91 1qwoA1 ASP 215 HA 0.02 0.07 0.39 -0.75 4.63 4.35 1qwoA1 ASP 215 HB2 0.04 0.08 0.09 -0.04 2.71 2.88 1qwoA1 ASP 215 HB3 0.04 -0.01 0.01 -0.04 2.70 2.70 1qwoA1 ILE 216 H 0.05 0.28 -0.16 -0.55 8.25 7.87 1qwoA1 ILE 216 HA 0.13 0.05 0.54 -0.75 4.18 4.15 1qwoA1 ILE 216 HB 0.08 0.10 0.17 -0.04 1.89 2.19 1qwoA1 ILE 216 HG12 0.16 -0.05 0.05 -0.04 1.49 1.61 1qwoA1 ILE 216 HG13 0.13 0.11 0.12 -0.04 1.21 1.54 1qwoA1 ILE 216 HG23 0.33 -0.00 -0.05 -0.04 0.93 1.17 1qwoA1 ILE 216 HD13 0.20 -0.02 -0.01 -0.04 0.88 1.00 1qwoA1 ARG 217 H 0.02 0.63 -0.03 -0.55 8.46 8.52 1qwoA1 ARG 217 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1qwoA1 ARG 217 HB2 0.00 -0.06 -0.08 -0.04 1.90 1.71 1qwoA1 ARG 217 HB3 -0.01 0.10 0.07 -0.04 1.80 1.92 1qwoA1 ARG 217 HG2 -0.01 0.06 -0.33 -0.04 1.67 1.34 1qwoA1 ARG 217 HG3 -0.00 -0.09 -0.08 -0.04 1.67 1.45 1qwoA1 ARG 217 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1qwoA1 ARG 217 HD3 -0.01 -0.01 -0.24 -0.04 3.22 2.92 1qwoA1 ALA 218 H 0.01 0.53 -0.16 -0.55 8.40 8.24 1qwoA1 ALA 218 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1qwoA1 ALA 218 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1qwoA1 ARG 219 H 0.05 0.42 -0.21 -0.55 8.46 8.17 1qwoA1 ARG 219 HA 0.09 0.03 0.46 -0.75 4.34 4.16 1qwoA1 ARG 219 HB2 0.09 0.00 0.15 -0.04 1.90 2.10 1qwoA1 ARG 219 HB3 0.11 0.10 0.20 -0.04 1.80 2.17 1qwoA1 ARG 219 HG2 0.12 0.02 -0.15 -0.04 1.67 1.61 1qwoA1 ARG 219 HG3 0.21 -0.04 0.06 -0.04 1.67 1.86 1qwoA1 ARG 219 HD2 0.07 -0.04 0.02 -0.04 3.22 3.23 1qwoA1 ARG 219 HD3 0.09 -0.03 0.04 -0.04 3.22 3.27 1qwoA1 ALA 220 H 0.03 0.57 -0.06 -0.55 8.40 8.39 1qwoA1 ALA 220 HA -0.77 0.02 0.38 -0.75 4.34 3.21 1qwoA1 ALA 220 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1qwoA1 GLU 221 H -0.06 0.61 -0.15 -0.55 8.60 8.44 1qwoA1 GLU 221 HA -0.12 0.08 0.30 -0.75 4.29 3.80 1qwoA1 GLU 221 HB2 -0.05 0.07 0.13 -0.04 2.09 2.20 1qwoA1 GLU 221 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.89 1qwoA1 GLU 221 HG2 -0.05 0.15 -0.02 -0.04 2.34 2.38 1qwoA1 GLU 221 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 1qwoA1 LYS 222 H -0.07 0.40 -0.33 -0.55 8.42 7.86 1qwoA1 LYS 222 HA -0.12 0.00 0.46 -0.75 4.32 3.91 1qwoA1 LYS 222 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 1qwoA1 LYS 222 HB3 -0.06 0.13 0.15 -0.04 1.79 1.98 1qwoA1 LYS 222 HG2 -0.30 -0.04 -0.07 -0.04 1.46 1.01 1qwoA1 LYS 222 HG3 -0.16 -0.02 0.09 -0.04 1.46 1.32 1qwoA1 LYS 222 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.59 1qwoA1 LYS 222 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 1qwoA1 LYS 222 HE2 -0.09 -0.01 0.00 -0.04 2.99 2.85 1qwoA1 LYS 222 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1qwoA1 HIS 223 H -0.13 0.40 -0.25 -0.55 8.41 7.89 1qwoA1 HIS 223 HA -0.13 0.04 0.62 -0.75 4.63 4.41 1qwoA1 HIS 223 HB2 -0.88 0.10 0.11 -0.04 3.26 2.55 1qwoA1 HIS 223 HB3 -0.12 0.01 0.18 -0.04 3.20 3.22 1qwoA1 HIS 223 HD2 0.10 -0.09 -0.33 -0.04 6.97 6.61 1qwoA1 HIS 223 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.71 1qwoA1 LEU 224 H -0.22 0.24 -0.48 -0.55 8.37 7.37 1qwoA1 LEU 224 HA -0.28 0.35 0.84 -0.75 4.35 4.50 1qwoA1 LEU 224 HB2 -0.19 -0.04 0.11 -0.04 1.64 1.48 1qwoA1 LEU 224 HB3 -0.21 -0.02 0.13 -0.04 1.64 1.49 1qwoA1 LEU 224 HG -0.43 -0.04 -0.32 -0.04 1.64 0.81 1qwoA1 LEU 224 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.73 1qwoA1 LEU 224 HD23 -0.02 0.03 0.04 -0.04 0.89 0.90 1qwoA1 PRO 225 HA -0.11 0.07 0.48 -0.51 4.44 4.36 1qwoA1 PRO 225 HB2 -0.10 -0.01 0.01 -0.04 2.28 2.14 1qwoA1 PRO 225 HB3 -0.10 0.04 0.13 -0.04 2.02 2.04 1qwoA1 PRO 225 HG2 -0.14 -0.13 0.07 -0.04 2.03 1.79 1qwoA1 PRO 225 HG3 -0.11 0.02 0.02 -0.04 2.03 1.92 1qwoA1 PRO 225 HD2 -0.19 0.29 -0.18 -0.04 3.68 3.56 1qwoA1 PRO 225 HD3 -0.15 0.28 -0.19 -0.04 3.65 3.54 1qwoA1 GLY 226 H -0.08 0.12 0.22 -0.55 8.43 8.14 1qwoA1 GLY 226 HA2 -0.06 -0.07 0.37 -0.51 4.01 3.74 1qwoA1 GLY 226 HA3 -0.08 0.36 0.79 -0.51 4.01 4.57 1qwoA1 VAL 227 H -0.10 0.48 0.04 -0.55 8.24 8.12 1qwoA1 VAL 227 HA -0.04 0.11 0.63 -0.75 4.13 4.07 1qwoA1 VAL 227 HB -0.10 0.20 0.11 -0.04 2.12 2.30 1qwoA1 VAL 227 HG13 -0.02 -0.06 -0.26 -0.04 0.97 0.59 1qwoA1 VAL 227 HG23 -0.08 0.00 -0.10 -0.04 0.95 0.73 1qwoA1 THR 228 H -0.02 0.24 0.14 -0.55 8.28 8.09 1qwoA1 THR 228 HA -0.02 0.15 0.86 -0.75 4.39 4.63 1qwoA1 THR 228 HB -0.01 -0.02 0.12 -0.04 4.32 4.36 1qwoA1 THR 228 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1qwoA1 LEU 229 H -0.01 0.22 0.07 -0.55 8.37 8.10 1qwoA1 LEU 229 HA 0.02 0.13 0.89 -0.75 4.35 4.64 1qwoA1 LEU 229 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 1qwoA1 LEU 229 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.61 1qwoA1 LEU 229 HG 0.00 -0.00 -0.34 -0.04 1.64 1.26 1qwoA1 LEU 229 HD13 0.05 0.02 -0.12 -0.04 0.93 0.84 1qwoA1 LEU 229 HD23 0.06 0.03 -0.13 -0.04 0.89 0.80 1qwoA1 THR 230 H 0.02 0.07 0.14 -0.55 8.28 7.96 1qwoA1 THR 230 HA -0.01 0.28 0.81 -0.75 4.39 4.72 1qwoA1 THR 230 HB -0.00 -0.05 0.18 -0.04 4.32 4.41 1qwoA1 THR 230 HG23 0.00 0.07 -0.01 -0.04 1.22 1.24 1qwoA1 ASP 231 H -0.03 0.24 0.11 -0.55 8.40 8.18 1qwoA1 ASP 231 HA -0.08 0.12 0.44 -0.75 4.63 4.35 1qwoA1 ASP 231 HB2 -0.05 -0.05 0.10 -0.04 2.71 2.67 1qwoA1 ASP 231 HB3 -0.11 0.05 -0.12 -0.04 2.70 2.48 1qwoA1 GLU 232 H -0.01 0.13 -0.09 -0.55 8.60 8.09 1qwoA1 GLU 232 HA 0.04 0.09 0.40 -0.75 4.29 4.06 1qwoA1 GLU 232 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1qwoA1 GLU 232 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1qwoA1 GLU 232 HG2 0.07 0.01 -0.22 -0.04 2.34 2.16 1qwoA1 GLU 232 HG3 0.07 0.01 0.00 -0.04 2.34 2.38 1qwoA1 ASP 233 H 0.03 0.04 -0.35 -0.55 8.40 7.58 1qwoA1 ASP 233 HA 0.08 0.07 0.41 -0.75 4.63 4.44 1qwoA1 ASP 233 HB2 0.05 0.13 0.10 -0.04 2.71 2.95 1qwoA1 ASP 233 HB3 0.08 0.09 -0.01 -0.04 2.70 2.81 1qwoA1 VAL 234 H 0.03 0.39 -0.23 -0.55 8.24 7.87 1qwoA1 VAL 234 HA 0.11 0.07 0.48 -0.75 4.13 4.03 1qwoA1 VAL 234 HB -0.06 0.18 0.17 -0.04 2.12 2.37 1qwoA1 VAL 234 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 1qwoA1 VAL 234 HG23 0.03 0.05 -0.02 -0.04 0.95 0.97 1qwoA1 VAL 235 H 0.03 0.41 -0.15 -0.55 8.24 7.98 1qwoA1 VAL 235 HA 0.14 0.03 0.43 -0.75 4.13 3.98 1qwoA1 VAL 235 HB 0.11 0.09 0.14 -0.04 2.12 2.43 1qwoA1 VAL 235 HG13 0.26 -0.01 -0.07 -0.04 0.97 1.11 1qwoA1 VAL 235 HG23 0.09 0.03 0.01 -0.04 0.95 1.04 1qwoA1 SER 236 H 0.10 0.52 -0.12 -0.55 8.46 8.42 1qwoA1 SER 236 HA 0.09 -0.03 0.37 -0.75 4.49 4.17 1qwoA1 SER 236 HB2 0.10 0.11 0.14 -0.04 3.95 4.27 1qwoA1 SER 236 HB3 0.12 -0.03 -0.03 -0.04 3.93 3.95 1qwoA1 LEU 237 H 0.07 0.59 -0.16 -0.55 8.37 8.32 1qwoA1 LEU 237 HA -0.01 -0.00 0.48 -0.75 4.35 4.07 1qwoA1 LEU 237 HB2 0.30 0.12 0.13 -0.04 1.64 2.15 1qwoA1 LEU 237 HB3 0.55 -0.02 -0.01 -0.04 1.64 2.11 1qwoA1 LEU 237 HG 0.17 0.12 0.06 -0.04 1.64 1.95 1qwoA1 LEU 237 HD13 0.30 -0.01 -0.07 -0.04 0.93 1.11 1qwoA1 LEU 237 HD23 0.32 -0.01 -0.03 -0.04 0.89 1.13 1qwoA1 MET 238 H -0.14 0.49 -0.18 -0.55 8.47 8.10 1qwoA1 MET 238 HA -0.22 0.07 0.53 -0.75 4.52 4.15 1qwoA1 MET 238 HB2 -0.17 0.05 0.15 -0.04 2.15 2.13 1qwoA1 MET 238 HB3 -0.89 -0.04 -0.00 -0.04 2.03 1.05 1qwoA1 MET 238 HG2 -2.52 -0.01 -0.03 -0.04 2.63 0.03 1qwoA1 MET 238 HG3 -0.88 0.25 0.03 -0.04 2.56 1.92 1qwoA1 MET 238 HE3 -1.25 0.02 -0.13 -0.04 2.10 0.69 1qwoA1 ASP 239 H 0.04 0.78 0.00 -0.55 8.40 8.67 1qwoA1 ASP 239 HA 0.18 -0.01 0.43 -0.75 4.63 4.47 1qwoA1 ASP 239 HB2 -0.20 0.22 0.15 -0.04 2.71 2.84 1qwoA1 ASP 239 HB3 0.24 -0.10 -0.02 -0.04 2.70 2.78 1qwoA1 MET 240 H -0.30 0.47 -0.42 -0.55 8.47 7.67 1qwoA1 MET 240 HA -0.27 -0.06 0.33 -0.75 4.52 3.77 1qwoA1 MET 240 HB2 -0.87 0.28 0.12 -0.04 2.15 1.64 1qwoA1 MET 240 HB3 -1.50 -0.10 0.00 -0.04 2.03 0.40 1qwoA1 MET 240 HG2 -0.71 0.19 0.05 -0.04 2.63 2.11 1qwoA1 MET 240 HG3 -0.66 0.00 -0.00 -0.04 2.56 1.86 1qwoA1 MET 240 HE3 -0.14 -0.01 0.00 -0.04 2.10 1.91 1qwoA1 CYS 241 H -0.11 0.46 -0.45 -0.55 8.50 7.85 1qwoA1 CYS 241 HA -0.03 -0.12 0.42 -0.75 4.58 4.09 1qwoA1 CYS 241 HB2 0.32 0.01 -0.20 -0.04 2.97 3.06 1qwoA1 CYS 241 HB3 -0.04 0.32 0.12 -0.04 2.97 3.33 1qwoA1 SER 242 H -0.82 0.30 -0.09 -0.55 8.46 7.30 1qwoA1 SER 242 HA -1.57 0.05 0.44 -0.75 4.49 2.66 1qwoA1 SER 242 HB2 -0.48 0.19 0.07 -0.04 3.95 3.69 1qwoA1 SER 242 HB3 -1.52 -0.02 0.06 -0.04 3.93 2.40 1qwoA1 PHE 243 H -0.29 0.45 -0.04 -0.55 8.34 7.92 1qwoA1 PHE 243 HA -0.05 0.10 0.34 -0.75 4.62 4.25 1qwoA1 PHE 243 HB2 -0.14 0.02 0.09 -0.04 3.15 3.08 1qwoA1 PHE 243 HB3 0.02 -0.03 0.02 -0.04 3.06 3.03 1qwoA1 PHE 243 HD2 -0.07 0.13 -0.05 -0.04 7.28 7.25 1qwoA1 PHE 243 HE2 -0.18 0.02 -0.18 -0.04 7.38 7.01 1qwoA1 PHE 243 HZ -0.34 -0.06 -0.06 -0.04 7.32 6.82 1qwoA1 ASP 244 H -0.06 0.66 -0.13 -0.55 8.40 8.33 1qwoA1 ASP 244 HA 0.08 -0.01 0.44 -0.75 4.63 4.39 1qwoA1 ASP 244 HB2 0.04 0.00 0.15 -0.04 2.71 2.87 1qwoA1 ASP 244 HB3 0.06 0.05 0.19 -0.04 2.70 2.96 1qwoA1 THR 245 H -0.14 0.53 -0.12 -0.55 8.28 8.00 1qwoA1 THR 245 HA -0.01 0.04 0.49 -0.75 4.39 4.16 1qwoA1 THR 245 HB -0.18 0.19 0.22 -0.04 4.32 4.51 1qwoA1 THR 245 HG23 0.10 0.01 -0.13 -0.04 1.22 1.15 1qwoA1 VAL 246 H -0.08 0.57 -0.13 -0.55 8.24 8.04 1qwoA1 VAL 246 HA -0.21 0.06 0.47 -0.75 4.13 3.70 1qwoA1 VAL 246 HB 0.07 -0.16 0.07 -0.04 2.12 2.07 1qwoA1 VAL 246 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 1qwoA1 VAL 246 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 1qwoA1 ALA 247 H 0.01 0.28 -0.48 -0.55 8.40 7.67 1qwoA1 ALA 247 HA -0.01 0.06 0.82 -0.75 4.34 4.45 1qwoA1 ALA 247 HB3 0.15 -0.01 0.04 -0.04 1.41 1.56 1qwoA1 ARG 248 H 0.03 0.45 0.09 -0.55 8.46 8.48 1qwoA1 ARG 248 HA 0.05 0.05 0.16 -0.75 4.34 3.85 1qwoA1 ARG 248 HB2 0.05 -0.05 0.10 -0.04 1.90 1.96 1qwoA1 ARG 248 HB3 0.08 -0.01 0.14 -0.04 1.80 1.97 1qwoA1 ARG 248 HG2 0.02 0.15 0.19 -0.04 1.67 1.99 1qwoA1 ARG 248 HG3 0.03 -0.09 -0.12 -0.04 1.67 1.45 1qwoA1 ARG 248 HD2 0.07 -0.10 -0.11 -0.04 3.22 3.05 1qwoA1 ARG 248 HD3 0.03 0.14 -0.17 -0.04 3.22 3.18 1qwoA1 THR 249 H 0.02 0.23 -0.09 -0.55 8.28 7.89 1qwoA1 THR 249 HA 0.04 0.27 0.81 -0.75 4.39 4.75 1qwoA1 THR 249 HB 0.04 -0.07 0.09 -0.04 4.32 4.33 1qwoA1 THR 249 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 1qwoA1 SER 250 H 0.05 0.20 0.13 -0.55 8.46 8.29 1qwoA1 SER 250 HA 0.09 0.09 0.20 -0.75 4.49 4.12 1qwoA1 SER 250 HB2 0.07 0.04 0.04 -0.04 3.95 4.05 1qwoA1 SER 250 HB3 0.05 0.04 0.09 -0.04 3.93 4.07 1qwoA1 ASP 251 H 0.08 -0.05 -0.29 -0.55 8.40 7.60 1qwoA1 ASP 251 HA 0.35 0.26 0.83 -0.75 4.63 5.31 1qwoA1 ASP 251 HB2 0.16 0.10 0.12 -0.04 2.71 3.05 1qwoA1 ASP 251 HB3 0.13 0.04 -0.04 -0.04 2.70 2.78 1qwoA1 ALA 252 H -0.00 0.29 -0.32 -0.55 8.40 7.82 1qwoA1 ALA 252 HA -0.12 0.18 0.28 -0.75 4.34 3.93 1qwoA1 ALA 252 HB3 -0.87 0.03 -0.07 -0.04 1.41 0.46 1qwoA1 SER 253 H 0.02 -0.07 -0.27 -0.55 8.46 7.60 1qwoA1 SER 253 HA 0.04 0.21 0.33 -0.75 4.49 4.31 1qwoA1 SER 253 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1qwoA1 SER 253 HB3 0.04 0.07 -0.07 -0.04 3.93 3.93 1qwoA1 GLN 254 H 0.02 0.11 -0.33 -0.55 8.47 7.73 1qwoA1 GLN 254 HA 0.01 0.16 0.85 -0.75 4.36 4.62 1qwoA1 GLN 254 HB2 0.01 0.01 -0.13 -0.04 2.15 1.99 1qwoA1 GLN 254 HB3 0.01 -0.06 0.00 -0.04 2.02 1.94 1qwoA1 GLN 254 HG2 0.00 0.09 -0.36 -0.04 2.40 2.09 1qwoA1 GLN 254 HG3 -0.00 0.01 -0.05 -0.04 2.39 2.31 1qwoA1 GLN 254 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1qwoA1 GLN 254 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1qwoA1 LEU 255 H 0.02 0.13 0.02 -0.55 8.37 7.99 1qwoA1 LEU 255 HA 0.10 0.04 0.43 -0.75 4.35 4.16 1qwoA1 LEU 255 HB2 0.02 -0.03 0.10 -0.04 1.64 1.68 1qwoA1 LEU 255 HB3 0.04 0.09 -0.17 -0.04 1.64 1.56 1qwoA1 LEU 255 HG 0.05 -0.00 -0.02 -0.04 1.64 1.63 1qwoA1 LEU 255 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 1qwoA1 LEU 255 HD23 0.24 0.01 -0.02 -0.04 0.89 1.08 1qwoA1 SER 256 H 0.03 0.11 0.21 -0.55 8.46 8.27 1qwoA1 SER 256 HA -0.00 0.17 0.38 -0.75 4.49 4.28 1qwoA1 SER 256 HB2 0.03 0.04 0.08 -0.04 3.95 4.05 1qwoA1 SER 256 HB3 0.01 0.01 0.24 -0.04 3.93 4.15 1qwoA1 PRO 257 HA -0.38 0.09 0.48 -0.51 4.44 4.13 1qwoA1 PRO 257 HB2 -2.68 0.04 -0.04 -0.04 2.28 -0.44 1qwoA1 PRO 257 HB3 -0.71 0.06 0.10 -0.04 2.02 1.43 1qwoA1 PRO 257 HG2 -0.83 -0.00 0.02 -0.04 2.03 1.17 1qwoA1 PRO 257 HG3 -0.38 0.09 0.04 -0.04 2.03 1.74 1qwoA1 PRO 257 HD2 -0.05 0.06 0.21 -0.04 3.68 3.87 1qwoA1 PRO 257 HD3 -0.14 0.21 0.15 -0.04 3.65 3.83 1qwoA1 PHE 258 H -0.05 0.09 -0.36 -0.55 8.34 7.46 1qwoA1 PHE 258 HA 0.04 0.11 0.36 -0.75 4.62 4.37 1qwoA1 PHE 258 HB2 -0.01 -0.04 -0.17 -0.04 3.15 2.89 1qwoA1 PHE 258 HB3 0.17 0.14 -0.06 -0.04 3.06 3.27 1qwoA1 PHE 258 HD2 0.02 0.00 -0.03 -0.04 7.28 7.23 1qwoA1 PHE 258 HE2 -0.47 0.01 -0.04 -0.04 7.38 6.84 1qwoA1 PHE 258 HZ -0.33 0.03 -0.06 -0.04 7.32 6.92 1qwoA1 CYS 259 H 0.09 0.40 -0.42 -0.55 8.50 8.02 1qwoA1 CYS 259 HA 0.63 0.04 0.25 -0.75 4.58 4.75 1qwoA1 CYS 259 HB2 0.11 0.14 0.07 -0.04 2.97 3.25 1qwoA1 CYS 259 HB3 0.17 -0.01 -0.00 -0.04 2.97 3.09 1qwoA1 GLN 260 H 0.01 0.21 -0.19 -0.55 8.47 7.96 1qwoA1 GLN 260 HA 0.14 0.13 0.25 -0.75 4.36 4.13 1qwoA1 GLN 260 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1qwoA1 GLN 260 HB3 0.00 -0.04 0.04 -0.04 2.02 1.99 1qwoA1 GLN 260 HG2 -0.12 0.01 0.05 -0.04 2.40 2.30 1qwoA1 GLN 260 HG3 -0.15 0.11 -0.12 -0.04 2.39 2.18 1qwoA1 GLN 260 HE21 -0.06 -0.05 0.01 -0.04 6.97 6.84 1qwoA1 GLN 260 HE22 -0.13 0.12 0.04 -0.04 7.69 7.69 1qwoA1 LEU 261 H -0.17 0.28 -0.59 -0.55 8.37 7.35 1qwoA1 LEU 261 HA -0.58 -0.02 0.42 -0.75 4.35 3.42 1qwoA1 LEU 261 HB2 -1.29 0.15 -0.02 -0.04 1.64 0.44 1qwoA1 LEU 261 HB3 -1.23 -0.09 -0.02 -0.04 1.64 0.27 1qwoA1 LEU 261 HG -0.30 0.10 0.02 -0.04 1.64 1.41 1qwoA1 LEU 261 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 1qwoA1 LEU 261 HD23 -1.18 -0.01 -0.21 -0.04 0.89 -0.55 1qwoA1 PHE 262 H 0.02 0.46 -0.25 -0.55 8.34 8.02 1qwoA1 PHE 262 HA -0.10 0.06 0.82 -0.75 4.62 4.65 1qwoA1 PHE 262 HB2 -0.79 0.09 0.03 -0.04 3.15 2.45 1qwoA1 PHE 262 HB3 -0.63 -0.12 0.02 -0.04 3.06 2.29 1qwoA1 PHE 262 HD2 0.03 0.05 -0.02 -0.04 7.28 7.29 1qwoA1 PHE 262 HE2 0.10 0.04 -0.17 -0.04 7.38 7.31 1qwoA1 PHE 262 HZ 0.11 -0.04 -0.15 -0.04 7.32 7.19 1qwoA1 THR 263 H 0.06 0.05 0.15 -0.55 8.28 7.99 1qwoA1 THR 263 HA 0.17 0.25 0.57 -0.75 4.39 4.63 1qwoA1 THR 263 HB 0.12 -0.06 0.17 -0.04 4.32 4.51 1qwoA1 THR 263 HG23 0.06 0.06 0.05 -0.04 1.22 1.35 1qwoA1 HIS 264 H 0.28 0.19 0.19 -0.55 8.41 8.52 1qwoA1 HIS 264 HA 0.34 0.21 0.41 -0.75 4.63 4.84 1qwoA1 HIS 264 HB2 0.11 0.06 0.15 -0.04 3.26 3.54 1qwoA1 HIS 264 HB3 0.09 -0.08 0.15 -0.04 3.20 3.32 1qwoA1 HIS 264 HD2 0.04 -0.03 -0.05 -0.04 6.97 6.89 1qwoA1 HIS 264 HE1 -0.00 0.01 0.03 -0.04 7.75 7.75 1qwoA1 ASN 265 H 0.13 0.09 -0.05 -0.55 8.53 8.16 1qwoA1 ASN 265 HA -0.07 0.11 0.52 -0.75 4.76 4.57 1qwoA1 ASN 265 HB2 0.06 0.01 0.12 -0.04 2.88 3.02 1qwoA1 ASN 265 HB3 0.03 0.01 0.01 -0.04 2.79 2.80 1qwoA1 ASN 265 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1qwoA1 ASN 265 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 1qwoA1 GLU 266 H 0.00 0.05 -0.33 -0.55 8.60 7.78 1qwoA1 GLU 266 HA -0.11 0.05 0.46 -0.75 4.29 3.94 1qwoA1 GLU 266 HB2 -0.14 0.07 0.13 -0.04 2.09 2.11 1qwoA1 GLU 266 HB3 -0.18 0.04 0.04 -0.04 1.99 1.85 1qwoA1 GLU 266 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 1qwoA1 GLU 266 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 1qwoA1 TRP 267 H 0.02 0.54 -0.13 -0.55 7.97 7.85 1qwoA1 TRP 267 HA 0.11 0.00 0.50 -0.75 4.62 4.48 1qwoA1 TRP 267 HB2 0.04 0.09 0.21 -0.04 3.23 3.53 1qwoA1 TRP 267 HB3 0.08 0.02 0.08 -0.04 3.23 3.37 1qwoA1 TRP 267 HD1 0.17 -0.07 -0.33 -0.04 7.22 6.95 1qwoA1 TRP 267 HE1 0.25 0.37 0.04 -0.04 10.20 10.83 1qwoA1 TRP 267 HE3 0.20 0.04 0.07 -0.04 7.59 7.86 1qwoA1 TRP 267 HZ2 0.31 0.06 0.05 -0.04 7.44 7.82 1qwoA1 TRP 267 HZ3 -1.06 -0.05 -0.07 -0.04 7.13 5.92 1qwoA1 TRP 267 HH2 -0.34 0.18 0.09 -0.04 7.19 7.08 1qwoA1 LYS 268 H 0.02 0.50 -0.15 -0.55 8.42 8.23 1qwoA1 LYS 268 HA 0.07 0.02 0.48 -0.75 4.32 4.13 1qwoA1 LYS 268 HB2 -0.07 0.17 0.18 -0.04 1.87 2.11 1qwoA1 LYS 268 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 1qwoA1 LYS 268 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.30 1qwoA1 LYS 268 HG3 -0.36 0.18 0.06 -0.04 1.46 1.30 1qwoA1 LYS 268 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.54 1qwoA1 LYS 268 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.51 1qwoA1 LYS 268 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1qwoA1 LYS 268 HE3 -0.45 0.01 -0.06 -0.04 2.99 2.45 1qwoA1 LYS 269 H -0.06 0.38 -0.25 -0.55 8.42 7.93 1qwoA1 LYS 269 HA 0.05 0.02 0.46 -0.75 4.32 4.09 1qwoA1 LYS 269 HB2 -0.52 0.13 0.16 -0.04 1.87 1.61 1qwoA1 LYS 269 HB3 -0.76 -0.04 -0.00 -0.04 1.79 0.94 1qwoA1 LYS 269 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.35 1qwoA1 LYS 269 HG3 -0.09 0.16 0.05 -0.04 1.46 1.54 1qwoA1 LYS 269 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.52 1qwoA1 LYS 269 HD3 -0.10 0.00 -0.00 -0.04 1.68 1.54 1qwoA1 LYS 269 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1qwoA1 LYS 269 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.78 1qwoA1 TYR 270 H -0.00 0.63 -0.02 -0.55 8.29 8.34 1qwoA1 TYR 270 HA -0.01 -0.03 0.42 -0.75 4.56 4.19 1qwoA1 TYR 270 HB2 -0.13 -0.01 0.09 -0.04 3.06 2.97 1qwoA1 TYR 270 HB3 0.30 0.18 0.21 -0.04 2.98 3.63 1qwoA1 TYR 270 HD2 0.35 0.16 -0.06 -0.04 7.15 7.55 1qwoA1 TYR 270 HE2 0.29 0.00 -0.06 -0.04 6.85 7.04 1qwoA1 ASN 271 H 0.32 0.75 -0.10 -0.55 8.53 8.96 1qwoA1 ASN 271 HA 0.17 -0.11 0.23 -0.75 4.76 4.29 1qwoA1 ASN 271 HB2 0.25 0.28 0.17 -0.04 2.88 3.55 1qwoA1 ASN 271 HB3 0.13 0.13 0.15 -0.04 2.79 3.16 1qwoA1 ASN 271 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1qwoA1 ASN 271 HD22 0.04 0.08 -0.03 -0.04 7.74 7.79 1qwoA1 TYR 272 H 0.14 0.53 -0.26 -0.55 8.29 8.15 1qwoA1 TYR 272 HA -0.13 -0.05 0.57 -0.75 4.56 4.20 1qwoA1 TYR 272 HB2 -0.09 0.08 0.13 -0.04 3.06 3.15 1qwoA1 TYR 272 HB3 -0.14 0.11 0.11 -0.04 2.98 3.02 1qwoA1 TYR 272 HD2 -0.54 0.06 -0.07 -0.04 7.15 6.56 1qwoA1 TYR 272 HE2 -0.20 0.11 -0.04 -0.04 6.85 6.68 1qwoA1 LEU 273 H 0.03 0.75 -0.04 -0.55 8.37 8.56 1qwoA1 LEU 273 HA -0.20 0.02 0.48 -0.75 4.35 3.90 1qwoA1 LEU 273 HB2 0.50 0.02 0.08 -0.04 1.64 2.20 1qwoA1 LEU 273 HB3 0.00 0.20 0.19 -0.04 1.64 2.00 1qwoA1 LEU 273 HG 0.00 -0.04 -0.34 -0.04 1.64 1.21 1qwoA1 LEU 273 HD13 0.26 -0.03 0.05 -0.04 0.93 1.17 1qwoA1 LEU 273 HD23 0.23 -0.01 -0.03 -0.04 0.89 1.05 1qwoA1 GLN 274 H -0.18 0.59 -0.27 -0.55 8.47 8.06 1qwoA1 GLN 274 HA -0.13 0.03 0.47 -0.75 4.36 3.97 1qwoA1 GLN 274 HB2 -0.12 0.10 0.13 -0.04 2.15 2.21 1qwoA1 GLN 274 HB3 -0.17 -0.18 0.08 -0.04 2.02 1.70 1qwoA1 GLN 274 HG2 -0.51 0.38 -0.05 -0.04 2.40 2.17 1qwoA1 GLN 274 HG3 -0.23 0.03 -0.20 -0.04 2.39 1.94 1qwoA1 GLN 274 HE21 -0.18 -0.04 -0.06 -0.04 6.97 6.64 1qwoA1 GLN 274 HE22 -1.64 0.07 -0.08 -0.04 7.69 6.00 1qwoA1 SER 275 H -0.17 0.56 -0.02 -0.55 8.46 8.29 1qwoA1 SER 275 HA -0.07 -0.10 0.52 -0.75 4.49 4.09 1qwoA1 SER 275 HB2 -0.37 0.22 0.24 -0.04 3.95 4.01 1qwoA1 SER 275 HB3 -0.14 0.05 0.04 -0.04 3.93 3.84 1qwoA1 LEU 276 H -0.35 0.72 -0.16 -0.55 8.37 8.03 1qwoA1 LEU 276 HA -0.04 0.01 0.38 -0.75 4.35 3.95 1qwoA1 LEU 276 HB2 -0.23 0.13 0.15 -0.04 1.64 1.65 1qwoA1 LEU 276 HB3 -0.02 -0.07 -0.09 -0.04 1.64 1.41 1qwoA1 LEU 276 HG -1.03 0.07 -0.02 -0.04 1.64 0.63 1qwoA1 LEU 276 HD13 -0.61 -0.00 -0.10 -0.04 0.93 0.18 1qwoA1 LEU 276 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.75 1qwoA1 GLY 277 H -0.04 0.58 -0.11 -0.55 8.43 8.32 1qwoA1 GLY 277 HA2 0.06 0.03 0.39 -0.51 4.01 3.98 1qwoA1 GLY 277 HA3 0.04 0.06 0.31 -0.51 4.01 3.90 1qwoA1 LYS 278 H 0.07 0.52 -0.19 -0.55 8.42 8.26 1qwoA1 LYS 278 HA 0.26 0.05 0.55 -0.75 4.32 4.42 1qwoA1 LYS 278 HB2 0.21 0.08 0.07 -0.04 1.87 2.19 1qwoA1 LYS 278 HB3 0.20 -0.02 -0.01 -0.04 1.79 1.92 1qwoA1 LYS 278 HG2 0.03 0.18 0.06 -0.04 1.46 1.69 1qwoA1 LYS 278 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.45 1qwoA1 LYS 278 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.63 1qwoA1 LYS 278 HD3 0.15 -0.01 -0.14 -0.04 1.68 1.64 1qwoA1 LYS 278 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 1qwoA1 LYS 278 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 1qwoA1 TYR 279 H 0.15 0.61 -0.10 -0.55 8.29 8.39 1qwoA1 TYR 279 HA -0.43 -0.03 0.42 -0.75 4.56 3.77 1qwoA1 TYR 279 HB2 -0.27 0.08 0.09 -0.04 3.06 2.92 1qwoA1 TYR 279 HB3 -0.35 0.08 0.15 -0.04 2.98 2.81 1qwoA1 TYR 279 HD2 -1.37 0.06 -0.08 -0.04 7.15 5.72 1qwoA1 TYR 279 HE2 -0.45 0.12 -0.06 -0.04 6.85 6.42 1qwoA1 TYR 280 H 0.06 0.72 -0.06 -0.55 8.29 8.46 1qwoA1 TYR 280 HA -0.23 0.05 0.32 -0.75 4.56 3.93 1qwoA1 TYR 280 HB2 -0.04 0.14 0.04 -0.04 3.06 3.17 1qwoA1 TYR 280 HB3 -0.07 -0.06 -0.12 -0.04 2.98 2.69 1qwoA1 TYR 280 HD2 -0.02 0.11 -0.02 -0.04 7.15 7.19 1qwoA1 TYR 280 HE2 0.02 0.07 -0.04 -0.04 6.85 6.86 1qwoA1 GLY 281 H -0.04 0.27 -0.39 -0.55 8.43 7.72 1qwoA1 GLY 281 HA2 -0.31 -0.05 0.66 -0.51 4.01 3.80 1qwoA1 GLY 281 HA3 -0.33 0.11 0.34 -0.51 4.01 3.62 1qwoA1 TYR 282 H -0.11 0.33 -0.05 -0.55 8.29 7.92 1qwoA1 TYR 282 HA 0.03 0.16 0.89 -0.75 4.56 4.89 1qwoA1 TYR 282 HB2 -0.01 0.03 0.04 -0.04 3.06 3.08 1qwoA1 TYR 282 HB3 -0.03 0.04 0.05 -0.04 2.98 3.00 1qwoA1 TYR 282 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1qwoA1 TYR 282 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.54 1qwoA1 GLY 283 H -0.35 0.16 0.13 -0.55 8.43 7.83 1qwoA1 GLY 283 HA2 -0.70 0.17 0.56 -0.51 4.01 3.54 1qwoA1 GLY 283 HA3 -1.30 -0.04 0.39 -0.51 4.01 2.54 1qwoA1 ALA 284 H -1.90 0.15 0.12 -0.55 8.40 6.23 1qwoA1 ALA 284 HA -0.45 0.10 0.22 -0.75 4.34 3.46 1qwoA1 ALA 284 HB3 -0.21 0.02 0.04 -0.04 1.41 1.23 1qwoA1 GLY 285 H -1.95 0.11 -0.35 -0.55 8.43 5.69 1qwoA1 GLY 285 HA2 -0.40 0.05 0.45 -0.51 4.01 3.59 1qwoA1 GLY 285 HA3 -1.14 -0.07 0.05 -0.51 4.01 2.34 1qwoA1 ASN 286 H -0.43 0.48 -0.32 -0.55 8.53 7.72 1qwoA1 ASN 286 HA -0.06 0.17 0.81 -0.75 4.76 4.93 1qwoA1 ASN 286 HB2 -0.14 0.11 -0.42 -0.04 2.88 2.39 1qwoA1 ASN 286 HB3 -0.08 -0.10 -0.11 -0.04 2.79 2.46 1qwoA1 ASN 286 HD21 -0.16 -0.15 0.07 -0.04 7.03 6.75 1qwoA1 ASN 286 HD22 -0.13 0.30 0.16 -0.04 7.74 8.03 1qwoA1 PRO 287 HA -0.03 0.15 0.36 -0.51 4.44 4.40 1qwoA1 PRO 287 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 1qwoA1 PRO 287 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1qwoA1 PRO 287 HG2 -0.01 0.00 0.08 -0.04 2.03 2.05 1qwoA1 PRO 287 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1qwoA1 PRO 287 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 1qwoA1 PRO 287 HD3 -0.02 0.34 0.25 -0.04 3.65 4.18 1qwoA1 LEU 288 H 0.06 0.09 -0.39 -0.55 8.37 7.59 1qwoA1 LEU 288 HA 0.04 0.14 0.70 -0.75 4.35 4.48 1qwoA1 LEU 288 HB2 0.17 0.02 -0.03 -0.04 1.64 1.75 1qwoA1 LEU 288 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.60 1qwoA1 LEU 288 HG 0.00 0.07 -0.32 -0.04 1.64 1.35 1qwoA1 LEU 288 HD13 -0.10 -0.01 -0.24 -0.04 0.93 0.54 1qwoA1 LEU 288 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.72 1qwoA1 GLY 289 H -0.06 0.55 -0.32 -0.55 8.43 8.05 1qwoA1 GLY 289 HA2 -0.33 -0.00 0.33 -0.51 4.01 3.50 1qwoA1 GLY 289 HA3 -0.16 0.24 0.07 -0.51 4.01 3.66 1qwoA1 PRO 290 HA 0.12 0.19 0.46 -0.51 4.44 4.70 1qwoA1 PRO 290 HB2 0.02 0.00 -0.11 -0.04 2.28 2.15 1qwoA1 PRO 290 HB3 0.08 0.04 -0.20 -0.04 2.02 1.90 1qwoA1 PRO 290 HG2 -0.20 0.08 -0.11 -0.04 2.03 1.76 1qwoA1 PRO 290 HG3 -0.15 -0.06 -0.25 -0.04 2.03 1.53 1qwoA1 PRO 290 HD2 -0.05 0.09 -0.10 -0.04 3.68 3.58 1qwoA1 PRO 290 HD3 -0.20 0.41 -0.05 -0.04 3.65 3.77 1qwoA1 ALA 291 H 0.23 0.18 -0.62 -0.55 8.40 7.64 1qwoA1 ALA 291 HA 0.19 0.02 0.32 -0.75 4.34 4.12 1qwoA1 ALA 291 HB3 0.25 0.04 -0.02 -0.04 1.41 1.64 1qwoA1 GLN 292 H -0.04 0.63 -0.38 -0.55 8.47 8.13 1qwoA1 GLN 292 HA 0.20 -0.04 0.44 -0.75 4.36 4.20 1qwoA1 GLN 292 HB2 -0.10 0.18 0.10 -0.04 2.15 2.29 1qwoA1 GLN 292 HB3 0.02 -0.16 0.13 -0.04 2.02 1.96 1qwoA1 GLN 292 HG2 -0.80 0.35 0.21 -0.04 2.40 2.12 1qwoA1 GLN 292 HG3 -1.02 -0.07 0.06 -0.04 2.39 1.32 1qwoA1 GLN 292 HE21 -0.26 -0.13 -0.01 -0.04 6.97 6.52 1qwoA1 GLN 292 HE22 -0.49 0.58 0.09 -0.04 7.69 7.82 1qwoA1 GLY 293 H 0.10 0.57 -0.49 -0.55 8.43 8.06 1qwoA1 GLY 293 HA2 0.06 0.11 0.65 -0.51 4.01 4.32 1qwoA1 GLY 293 HA3 0.10 0.16 -0.05 -0.51 4.01 3.71 1qwoA1 ILE 294 H -0.01 0.42 -0.22 -0.55 8.25 7.89 1qwoA1 ILE 294 HA -0.04 0.12 0.35 -0.75 4.18 3.86 1qwoA1 ILE 294 HB -0.30 0.06 0.15 -0.04 1.89 1.76 1qwoA1 ILE 294 HG12 -0.23 0.00 -0.02 -0.04 1.49 1.19 1qwoA1 ILE 294 HG13 -0.02 0.08 0.02 -0.04 1.21 1.25 1qwoA1 ILE 294 HG23 -0.37 -0.02 -0.05 -0.04 0.93 0.45 1qwoA1 ILE 294 HD13 -0.79 -0.02 -0.19 -0.04 0.88 -0.17 1qwoA1 GLY 295 H -0.18 0.19 -0.18 -0.55 8.43 7.71 1qwoA1 GLY 295 HA2 -0.25 0.02 0.27 -0.51 4.01 3.54 1qwoA1 GLY 295 HA3 -0.17 -0.02 0.17 -0.51 4.01 3.48 1qwoA1 PHE 296 H 0.11 0.19 -0.20 -0.55 8.34 7.89 1qwoA1 PHE 296 HA -0.04 0.02 0.40 -0.75 4.62 4.24 1qwoA1 PHE 296 HB2 -0.02 0.10 0.05 -0.04 3.15 3.23 1qwoA1 PHE 296 HB3 -0.03 0.09 0.04 -0.04 3.06 3.12 1qwoA1 PHE 296 HD2 -0.03 -0.00 -0.22 -0.04 7.28 6.99 1qwoA1 PHE 296 HE2 -0.06 0.03 -0.13 -0.04 7.38 7.17 1qwoA1 PHE 296 HZ 0.06 0.06 -0.17 -0.04 7.32 7.23 1qwoA1 THR 297 H 0.07 0.45 -0.25 -0.55 8.28 8.00 1qwoA1 THR 297 HA -0.07 0.03 0.39 -0.75 4.39 3.99 1qwoA1 THR 297 HB -0.03 0.08 0.15 -0.04 4.32 4.47 1qwoA1 THR 297 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 1qwoA1 ASN 298 H -0.15 0.54 -0.16 -0.55 8.53 8.22 1qwoA1 ASN 298 HA -0.15 0.06 0.50 -0.75 4.76 4.41 1qwoA1 ASN 298 HB2 -0.21 -0.06 0.09 -0.04 2.88 2.66 1qwoA1 ASN 298 HB3 -0.18 -0.00 -0.01 -0.04 2.79 2.56 1qwoA1 ASN 298 HD21 -0.26 0.38 0.02 -0.04 7.03 7.12 1qwoA1 ASN 298 HD22 -0.29 -0.28 -0.01 -0.04 7.74 7.12 1qwoA1 GLU 299 H -0.22 0.42 -0.17 -0.55 8.60 8.08 1qwoA1 GLU 299 HA -0.12 0.03 0.50 -0.75 4.29 3.96 1qwoA1 GLU 299 HB2 -0.35 0.09 0.14 -0.04 2.09 1.93 1qwoA1 GLU 299 HB3 0.07 0.02 -0.04 -0.04 1.99 1.99 1qwoA1 GLU 299 HG2 -0.44 0.01 -0.02 -0.04 2.34 1.84 1qwoA1 GLU 299 HG3 -0.20 0.08 -0.03 -0.04 2.34 2.16 1qwoA1 LEU 300 H -0.43 0.60 -0.19 -0.55 8.37 7.80 1qwoA1 LEU 300 HA -0.34 0.02 0.36 -0.75 4.35 3.65 1qwoA1 LEU 300 HB2 -0.67 -0.02 0.03 -0.04 1.64 0.93 1qwoA1 LEU 300 HB3 -0.28 0.14 0.13 -0.04 1.64 1.59 1qwoA1 LEU 300 HG -0.10 -0.00 -0.21 -0.04 1.64 1.29 1qwoA1 LEU 300 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.74 1qwoA1 LEU 300 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.37 1qwoA1 ILE 301 H -0.16 0.51 -0.13 -0.55 8.25 7.91 1qwoA1 ILE 301 HA -0.06 -0.01 0.36 -0.75 4.18 3.73 1qwoA1 ILE 301 HB -0.11 0.08 0.15 -0.04 1.89 1.96 1qwoA1 ILE 301 HG12 -0.14 -0.06 0.00 -0.04 1.49 1.25 1qwoA1 ILE 301 HG13 -0.14 0.11 0.04 -0.04 1.21 1.19 1qwoA1 ILE 301 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1qwoA1 ILE 301 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 1qwoA1 ALA 302 H -0.08 0.44 -0.29 -0.55 8.40 7.92 1qwoA1 ALA 302 HA -0.02 0.03 0.27 -0.75 4.34 3.86 1qwoA1 ALA 302 HB3 0.06 0.05 0.04 -0.04 1.41 1.52 1qwoA1 ARG 303 H -0.11 0.44 -0.24 -0.55 8.46 7.99 1qwoA1 ARG 303 HA -0.16 0.08 0.42 -0.75 4.34 3.93 1qwoA1 ARG 303 HB2 -0.32 0.04 0.10 -0.04 1.90 1.68 1qwoA1 ARG 303 HB3 -0.46 -0.07 -0.07 -0.04 1.80 1.16 1qwoA1 ARG 303 HG2 -0.97 0.03 -0.05 -0.04 1.67 0.64 1qwoA1 ARG 303 HG3 -0.42 0.08 -0.01 -0.04 1.67 1.28 1qwoA1 ARG 303 HD2 -0.52 -0.04 -0.16 -0.04 3.22 2.46 1qwoA1 ARG 303 HD3 -1.34 -0.05 -0.09 -0.04 3.22 1.69 1qwoA1 LEU 304 H -0.07 0.65 -0.08 -0.55 8.37 8.33 1qwoA1 LEU 304 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 1qwoA1 LEU 304 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 1qwoA1 LEU 304 HB3 0.06 -0.11 -0.04 -0.04 1.64 1.50 1qwoA1 LEU 304 HG -0.00 0.15 -0.01 -0.04 1.64 1.73 1qwoA1 LEU 304 HD13 0.19 -0.04 -0.13 -0.04 0.93 0.91 1qwoA1 LEU 304 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 1qwoA1 THR 305 H -0.02 0.50 -0.33 -0.55 8.28 7.88 1qwoA1 THR 305 HA 0.01 0.07 0.66 -0.75 4.39 4.38 1qwoA1 THR 305 HB -0.00 -0.08 0.08 -0.04 4.32 4.27 1qwoA1 THR 305 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.08 1qwoA1 ARG 306 H -0.01 0.32 -0.33 -0.55 8.46 7.89 1qwoA1 ARG 306 HA -0.00 0.17 0.41 -0.75 4.34 4.16 1qwoA1 ARG 306 HB2 0.00 0.01 -0.05 -0.04 1.90 1.82 1qwoA1 ARG 306 HB3 0.00 -0.12 0.18 -0.04 1.80 1.82 1qwoA1 ARG 306 HG2 0.02 0.27 0.18 -0.04 1.67 2.10 1qwoA1 ARG 306 HG3 0.01 0.01 -0.15 -0.04 1.67 1.50 1qwoA1 ARG 306 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 1qwoA1 ARG 306 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 1qwoA1 SER 307 H -0.00 0.49 0.01 -0.55 8.46 8.41 1qwoA1 SER 307 HA -0.00 0.12 0.81 -0.75 4.49 4.67 1qwoA1 SER 307 HB2 -0.02 -0.06 -0.13 -0.04 3.95 3.71 1qwoA1 SER 307 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.84 1qwoA1 PRO 308 HA 0.00 0.05 0.42 -0.51 4.44 4.40 1qwoA1 PRO 308 HB2 -0.03 0.01 -0.05 -0.04 2.28 2.17 1qwoA1 PRO 308 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1qwoA1 PRO 308 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1qwoA1 PRO 308 HG3 -0.01 0.05 0.06 -0.04 2.03 2.10 1qwoA1 PRO 308 HD2 -0.02 0.07 0.15 -0.04 3.68 3.85 1qwoA1 PRO 308 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 1qwoA1 VAL 309 H -0.09 0.13 0.12 -0.55 8.24 7.85 1qwoA1 VAL 309 HA -0.12 0.11 0.48 -0.75 4.13 3.85 1qwoA1 VAL 309 HB -0.26 -0.04 0.02 -0.04 2.12 1.80 1qwoA1 VAL 309 HG13 -0.24 -0.04 -0.36 -0.04 0.97 0.29 1qwoA1 VAL 309 HG23 -0.51 0.03 0.02 -0.04 0.95 0.45 1qwoA1 GLN 310 H -0.12 0.24 0.08 -0.55 8.47 8.13 1qwoA1 GLN 310 HA -0.08 0.13 0.77 -0.75 4.36 4.42 1qwoA1 GLN 310 HB2 -0.08 0.00 0.18 -0.04 2.15 2.21 1qwoA1 GLN 310 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.94 1qwoA1 GLN 310 HG2 -0.05 0.00 -0.12 -0.04 2.40 2.19 1qwoA1 GLN 310 HG3 -0.06 0.16 -0.23 -0.04 2.39 2.22 1qwoA1 GLN 310 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1qwoA1 GLN 310 HE22 -0.04 0.10 -0.07 -0.04 7.69 7.64 1qwoA1 ASP 311 H -0.11 0.33 -0.00 -0.55 8.40 8.07 1qwoA1 ASP 311 HA -0.27 0.17 0.53 -0.75 4.63 4.31 1qwoA1 ASP 311 HB2 -0.23 0.20 -0.22 -0.04 2.71 2.41 1qwoA1 ASP 311 HB3 -0.22 -0.02 -0.19 -0.04 2.70 2.23 1qwoA1 HIS 312 H -0.68 0.19 0.03 -0.55 8.41 7.40 1qwoA1 HIS 312 HA -0.16 0.19 0.68 -0.75 4.63 4.59 1qwoA1 HIS 312 HB2 -0.06 0.02 0.17 -0.04 3.26 3.35 1qwoA1 HIS 312 HB3 -0.10 0.05 -0.10 -0.04 3.20 3.01 1qwoA1 HIS 312 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.91 1qwoA1 HIS 312 HE1 -0.10 0.22 -0.20 -0.04 7.75 7.63 1qwoA1 THR 313 H -0.52 -0.04 -0.13 -0.55 8.28 7.05 1qwoA1 THR 313 HA -1.70 0.31 0.99 -0.75 4.39 3.24 1qwoA1 THR 313 HB -2.67 0.07 0.10 -0.04 4.32 1.78 1qwoA1 THR 313 HG23 -0.95 0.01 -0.05 -0.04 1.22 0.20 1qwoA1 SER 314 H -0.59 0.01 0.08 -0.55 8.46 7.42 1qwoA1 SER 314 HA -0.07 0.30 0.77 -0.75 4.49 4.74 1qwoA1 SER 314 HB2 0.05 0.01 -0.05 -0.04 3.95 3.93 1qwoA1 SER 314 HB3 -0.02 0.01 -0.05 -0.04 3.93 3.83 1qwoA1 THR 315 H -0.24 -0.07 -0.18 -0.55 8.28 7.24 1qwoA1 THR 315 HA -0.08 0.10 0.64 -0.75 4.39 4.30 1qwoA1 THR 315 HB -0.18 0.07 -0.14 -0.04 4.32 4.03 1qwoA1 THR 315 HG23 -0.20 -0.02 -0.10 -0.04 1.22 0.85 1qwoA1 ASN 316 H -0.06 0.20 0.06 -0.55 8.53 8.19 1qwoA1 ASN 316 HA -0.11 0.17 0.80 -0.75 4.76 4.87 1qwoA1 ASN 316 HB2 -0.09 0.27 0.11 -0.04 2.88 3.13 1qwoA1 ASN 316 HB3 0.04 -0.02 0.20 -0.04 2.79 2.96 1qwoA1 ASN 316 HD21 -0.38 0.03 0.04 -0.04 7.03 6.68 1qwoA1 ASN 316 HD22 -0.87 0.04 0.07 -0.04 7.74 6.94 1qwoA1 SER 317 H -0.09 0.24 0.06 -0.55 8.46 8.13 1qwoA1 SER 317 HA -0.10 0.11 0.17 -0.75 4.49 3.92 1qwoA1 SER 317 HB2 -0.06 0.08 0.00 -0.04 3.95 3.93 1qwoA1 SER 317 HB3 -0.07 0.08 0.05 -0.04 3.93 3.94 1qwoA1 THR 318 H -0.05 0.05 -0.17 -0.55 8.28 7.55 1qwoA1 THR 318 HA -0.01 0.13 0.50 -0.75 4.39 4.26 1qwoA1 THR 318 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1qwoA1 THR 318 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1qwoA1 LEU 319 H 0.00 0.05 -0.26 -0.55 8.37 7.62 1qwoA1 LEU 319 HA 0.08 0.08 0.37 -0.75 4.35 4.13 1qwoA1 LEU 319 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 1qwoA1 LEU 319 HB3 0.12 0.09 -0.02 -0.04 1.64 1.79 1qwoA1 LEU 319 HG 0.16 -0.11 0.03 -0.04 1.64 1.68 1qwoA1 LEU 319 HD13 0.26 0.01 0.02 -0.04 0.93 1.19 1qwoA1 LEU 319 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 1qwoA1 VAL 320 H -0.10 0.36 -0.15 -0.55 8.24 7.79 1qwoA1 VAL 320 HA -0.30 0.17 0.38 -0.75 4.13 3.64 1qwoA1 VAL 320 HB -0.63 0.01 0.06 -0.04 2.12 1.51 1qwoA1 VAL 320 HG13 -0.54 -0.01 -0.06 -0.04 0.97 0.31 1qwoA1 VAL 320 HG23 -0.20 0.02 -0.13 -0.04 0.95 0.59 1qwoA1 SER 321 H -0.04 0.23 -0.45 -0.55 8.46 7.66 1qwoA1 SER 321 HA -0.02 0.11 0.48 -0.75 4.49 4.31 1qwoA1 SER 321 HB2 -0.02 0.04 0.09 -0.04 3.95 4.03 1qwoA1 SER 321 HB3 -0.02 -0.07 0.11 -0.04 3.93 3.91 1qwoA1 ASN 322 H 0.04 0.27 -0.39 -0.55 8.53 7.91 1qwoA1 ASN 322 HA 0.03 0.18 0.78 -0.75 4.76 4.99 1qwoA1 ASN 322 HB2 0.04 0.07 0.02 -0.04 2.88 2.97 1qwoA1 ASN 322 HB3 0.06 0.04 0.15 -0.04 2.79 3.00 1qwoA1 ASN 322 HD21 0.05 0.00 -0.02 -0.04 7.03 7.02 1qwoA1 ASN 322 HD22 0.05 0.04 -0.01 -0.04 7.74 7.77 1qwoA1 PRO 323 HA -0.01 0.17 0.17 -0.51 4.44 4.26 1qwoA1 PRO 323 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.22 1qwoA1 PRO 323 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1qwoA1 PRO 323 HG2 0.00 0.02 0.07 -0.04 2.03 2.09 1qwoA1 PRO 323 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1qwoA1 PRO 323 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 1qwoA1 PRO 323 HD3 0.02 0.37 0.21 -0.04 3.65 4.21 1qwoA1 ALA 324 H 0.04 0.06 -0.36 -0.55 8.40 7.59 1qwoA1 ALA 324 HA 0.06 0.11 0.44 -0.75 4.34 4.19 1qwoA1 ALA 324 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 1qwoA1 THR 325 H 0.10 0.26 -0.24 -0.55 8.28 7.85 1qwoA1 THR 325 HA 0.36 0.19 0.88 -0.75 4.39 5.06 1qwoA1 THR 325 HB 0.21 -0.08 0.12 -0.04 4.32 4.53 1qwoA1 THR 325 HG23 0.13 -0.03 -0.08 -0.04 1.22 1.20 1qwoA1 PHE 326 H 0.04 0.17 -0.23 -0.55 8.34 7.77 1qwoA1 PHE 326 HA -0.15 0.08 0.54 -0.75 4.62 4.33 1qwoA1 PHE 326 HB2 -0.00 0.08 -0.25 -0.04 3.15 2.94 1qwoA1 PHE 326 HB3 -0.05 0.09 0.06 -0.04 3.06 3.11 1qwoA1 PHE 326 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.21 1qwoA1 PHE 326 HE2 -0.12 -0.04 -0.07 -0.04 7.38 7.10 1qwoA1 PHE 326 HZ -0.22 0.06 0.03 -0.04 7.32 7.15 1qwoA1 PRO 327 HA -0.14 -0.01 0.55 -0.51 4.44 4.32 1qwoA1 PRO 327 HB2 -0.23 -0.14 -0.05 -0.04 2.28 1.82 1qwoA1 PRO 327 HB3 -0.26 0.13 0.12 -0.04 2.02 1.97 1qwoA1 PRO 327 HG2 -0.68 -0.04 0.04 -0.04 2.03 1.31 1qwoA1 PRO 327 HG3 -0.99 0.07 0.03 -0.04 2.03 1.10 1qwoA1 PRO 327 HD2 -1.59 0.09 -0.07 -0.04 3.68 2.06 1qwoA1 PRO 327 HD3 -0.92 0.22 -0.15 -0.04 3.65 2.77 1qwoA1 LEU 328 H -0.06 0.11 0.15 -0.55 8.37 8.02 1qwoA1 LEU 328 HA -0.10 0.21 0.53 -0.75 4.35 4.23 1qwoA1 LEU 328 HB2 -0.01 -0.04 0.00 -0.04 1.64 1.56 1qwoA1 LEU 328 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.57 1qwoA1 LEU 328 HG 0.05 0.03 -0.09 -0.04 1.64 1.59 1qwoA1 LEU 328 HD13 0.03 -0.02 -0.31 -0.04 0.93 0.58 1qwoA1 LEU 328 HD23 0.12 0.03 -0.26 -0.04 0.89 0.74 1qwoA1 ASN 329 H -0.04 0.03 -0.21 -0.55 8.53 7.76 1qwoA1 ASN 329 HA 0.03 0.23 0.80 -0.75 4.76 5.07 1qwoA1 ASN 329 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 1qwoA1 ASN 329 HB3 -0.01 0.06 -0.15 -0.04 2.79 2.65 1qwoA1 ASN 329 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 1qwoA1 ASN 329 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 1qwoA1 ALA 330 H -0.00 0.22 -0.13 -0.55 8.40 7.94 1qwoA1 ALA 330 HA -0.14 0.18 0.53 -0.75 4.34 4.15 1qwoA1 ALA 330 HB3 -0.57 0.02 0.06 -0.04 1.41 0.88 1qwoA1 THR 331 H -0.07 0.07 -0.26 -0.55 8.28 7.47 1qwoA1 THR 331 HA 0.01 0.02 0.36 -0.75 4.39 4.02 1qwoA1 THR 331 HB -0.01 0.18 0.14 -0.04 4.32 4.59 1qwoA1 THR 331 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.90 1qwoA1 MET 332 H -0.21 0.70 0.00 -0.55 8.47 8.41 1qwoA1 MET 332 HA 0.01 0.27 0.80 -0.75 4.52 4.86 1qwoA1 MET 332 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 1qwoA1 MET 332 HB3 0.16 -0.01 -0.02 -0.04 2.03 2.12 1qwoA1 MET 332 HG2 0.04 -0.01 0.03 -0.04 2.63 2.66 1qwoA1 MET 332 HG3 0.01 -0.03 -0.35 -0.04 2.56 2.15 1qwoA1 MET 332 HE3 -0.24 -0.00 -0.03 -0.04 2.10 1.78 1qwoA1 TYR 333 H 0.14 0.62 0.36 -0.55 8.29 8.85 1qwoA1 TYR 333 HA 0.03 0.30 1.02 -0.75 4.56 5.16 1qwoA1 TYR 333 HB2 0.00 -0.08 0.15 -0.04 3.06 3.08 1qwoA1 TYR 333 HB3 0.02 0.01 0.02 -0.04 2.98 2.99 1qwoA1 TYR 333 HD2 0.02 0.05 -0.14 -0.04 7.15 7.04 1qwoA1 TYR 333 HE2 -0.24 0.09 -0.12 -0.04 6.85 6.54 1qwoA1 VAL 334 H -0.02 0.68 0.29 -0.55 8.24 8.65 1qwoA1 VAL 334 HA -0.30 0.16 0.99 -0.75 4.13 4.23 1qwoA1 VAL 334 HB -0.29 -0.03 0.03 -0.04 2.12 1.78 1qwoA1 VAL 334 HG13 -1.22 -0.01 -0.12 -0.04 0.97 -0.42 1qwoA1 VAL 334 HG23 -0.42 0.01 -0.25 -0.04 0.95 0.24 1qwoA1 ASP 335 H -0.33 0.67 0.33 -0.55 8.40 8.52 1qwoA1 ASP 335 HA -0.12 0.25 1.07 -0.75 4.63 5.07 1qwoA1 ASP 335 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 1qwoA1 ASP 335 HB3 -0.01 -0.07 -0.04 -0.04 2.70 2.54 1qwoA1 PHE 336 H 0.01 0.51 0.40 -0.55 8.34 8.71 1qwoA1 PHE 336 HA -0.16 0.37 1.10 -0.75 4.62 5.18 1qwoA1 PHE 336 HB2 -0.13 -0.09 0.27 -0.04 3.15 3.16 1qwoA1 PHE 336 HB3 -0.14 0.03 0.11 -0.04 3.06 3.02 1qwoA1 PHE 336 HD2 -0.16 0.12 -0.05 -0.04 7.28 7.15 1qwoA1 PHE 336 HE2 -0.30 0.05 -0.12 -0.04 7.38 6.97 1qwoA1 PHE 336 HZ -1.16 0.01 -0.07 -0.04 7.32 6.06 1qwoA1 SER 337 H -0.07 0.69 0.42 -0.55 8.46 8.95 1qwoA1 SER 337 HA -0.26 0.06 0.80 -0.75 4.49 4.34 1qwoA1 SER 337 HB2 -0.15 0.01 -0.32 -0.04 3.95 3.45 1qwoA1 SER 337 HB3 -0.16 0.08 -0.09 -0.04 3.93 3.72 1qwoA1 HIS 338 H -0.04 0.23 0.22 -0.55 8.41 8.27 1qwoA1 HIS 338 HA 0.04 0.25 0.92 -0.75 4.63 5.08 1qwoA1 HIS 338 HB2 -0.00 -0.13 0.06 -0.04 3.26 3.15 1qwoA1 HIS 338 HB3 0.02 -0.06 0.10 -0.04 3.20 3.22 1qwoA1 HIS 338 HD2 -0.01 0.09 0.11 -0.04 6.97 7.11 1qwoA1 HIS 338 HE1 0.03 -0.07 -0.04 -0.04 7.75 7.62 1qwoA1 ASP 339 H 0.15 0.23 0.17 -0.55 8.40 8.40 1qwoA1 ASP 339 HA 0.03 0.16 0.39 -0.75 4.63 4.46 1qwoA1 ASP 339 HB2 0.02 0.02 0.03 -0.04 2.71 2.73 1qwoA1 ASP 339 HB3 0.07 0.22 0.15 -0.04 2.70 3.10 1qwoA1 ASN 340 H -0.04 0.08 -0.13 -0.55 8.53 7.90 1qwoA1 ASN 340 HA -0.33 0.10 0.25 -0.75 4.76 4.03 1qwoA1 ASN 340 HB2 -0.19 -0.05 0.09 -0.04 2.88 2.70 1qwoA1 ASN 340 HB3 -1.44 0.09 -0.01 -0.04 2.79 1.39 1qwoA1 ASN 340 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1qwoA1 ASN 340 HD22 -0.07 0.03 0.00 -0.04 7.74 7.66 1qwoA1 SER 341 H 0.05 0.05 -0.14 -0.55 8.46 7.87 1qwoA1 SER 341 HA 0.05 0.08 0.41 -0.75 4.49 4.28 1qwoA1 SER 341 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 1qwoA1 SER 341 HB3 -0.00 0.13 -0.14 -0.04 3.93 3.87 1qwoA1 MET 342 H -0.10 0.43 -0.29 -0.55 8.47 7.96 1qwoA1 MET 342 HA -0.48 0.03 0.32 -0.75 4.52 3.63 1qwoA1 MET 342 HB2 -0.15 0.07 0.04 -0.04 2.15 2.07 1qwoA1 MET 342 HB3 -0.54 0.04 -0.10 -0.04 2.03 1.39 1qwoA1 MET 342 HG2 -0.31 -0.00 -0.16 -0.04 2.63 2.11 1qwoA1 MET 342 HG3 -0.18 -0.06 -0.09 -0.04 2.56 2.18 1qwoA1 MET 342 HE3 0.07 0.04 -0.29 -0.04 2.10 1.88 1qwoA1 VAL 343 H -0.07 0.55 -0.14 -0.55 8.24 8.03 1qwoA1 VAL 343 HA 0.23 0.03 0.35 -0.75 4.13 3.98 1qwoA1 VAL 343 HB 0.10 0.12 0.10 -0.04 2.12 2.40 1qwoA1 VAL 343 HG13 0.27 0.02 -0.33 -0.04 0.97 0.89 1qwoA1 VAL 343 HG23 0.18 0.02 -0.04 -0.04 0.95 1.06 1qwoA1 SER 344 H 0.03 0.41 -0.21 -0.55 8.46 8.15 1qwoA1 SER 344 HA 0.12 0.13 0.23 -0.75 4.49 4.22 1qwoA1 SER 344 HB2 0.03 0.04 0.00 -0.04 3.95 3.97 1qwoA1 SER 344 HB3 0.03 -0.10 -0.00 -0.04 3.93 3.82 1qwoA1 ILE 345 H -0.08 0.57 -0.21 -0.55 8.25 7.98 1qwoA1 ILE 345 HA 0.10 -0.02 0.53 -0.75 4.18 4.03 1qwoA1 ILE 345 HB -0.34 0.10 0.15 -0.04 1.89 1.76 1qwoA1 ILE 345 HG12 0.04 -0.08 0.09 -0.04 1.49 1.50 1qwoA1 ILE 345 HG13 -0.05 0.03 0.08 -0.04 1.21 1.22 1qwoA1 ILE 345 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1qwoA1 ILE 345 HD13 -0.47 0.02 -0.11 -0.04 0.88 0.28 1qwoA1 PHE 346 H -0.11 0.63 -0.12 -0.55 8.34 8.19 1qwoA1 PHE 346 HA 0.19 0.04 0.31 -0.75 4.62 4.40 1qwoA1 PHE 346 HB2 0.23 0.05 0.07 -0.04 3.15 3.46 1qwoA1 PHE 346 HB3 0.28 -0.04 -0.05 -0.04 3.06 3.21 1qwoA1 PHE 346 HD2 0.25 -0.07 -0.13 -0.04 7.28 7.29 1qwoA1 PHE 346 HE2 0.16 0.05 -0.12 -0.04 7.38 7.43 1qwoA1 PHE 346 HZ 0.00 0.01 -0.12 -0.04 7.32 7.17 1qwoA1 PHE 347 H 0.45 0.58 -0.17 -0.55 8.34 8.65 1qwoA1 PHE 347 HA 0.17 -0.06 0.55 -0.75 4.62 4.52 1qwoA1 PHE 347 HB2 0.04 0.18 0.10 -0.04 3.15 3.43 1qwoA1 PHE 347 HB3 -0.03 -0.03 -0.03 -0.04 3.06 2.93 1qwoA1 PHE 347 HD2 0.03 0.23 -0.00 -0.04 7.28 7.49 1qwoA1 PHE 347 HE2 -0.03 0.09 -0.03 -0.04 7.38 7.37 1qwoA1 PHE 347 HZ -0.65 0.04 -0.02 -0.04 7.32 6.64 1qwoA1 ALA 348 H 0.25 0.62 -0.09 -0.55 8.40 8.63 1qwoA1 ALA 348 HA 0.29 -0.04 0.38 -0.75 4.34 4.22 1qwoA1 ALA 348 HB3 0.24 0.06 0.00 -0.04 1.41 1.67 1qwoA1 LEU 349 H 0.20 0.47 -0.32 -0.55 8.37 8.18 1qwoA1 LEU 349 HA 0.11 0.05 0.51 -0.75 4.35 4.27 1qwoA1 LEU 349 HB2 0.23 0.10 0.10 -0.04 1.64 2.03 1qwoA1 LEU 349 HB3 0.23 -0.03 0.07 -0.04 1.64 1.87 1qwoA1 LEU 349 HG 0.14 0.01 -0.02 -0.04 1.64 1.73 1qwoA1 LEU 349 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1qwoA1 LEU 349 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1qwoA1 GLY 350 H 0.10 0.37 -0.63 -0.55 8.43 7.72 1qwoA1 GLY 350 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1qwoA1 GLY 350 HA3 0.06 0.11 0.39 -0.51 4.01 4.06 1qwoA1 LEU 351 H 0.02 0.40 -0.16 -0.55 8.37 8.08 1qwoA1 LEU 351 HA -0.04 0.15 0.14 -0.75 4.35 3.84 1qwoA1 LEU 351 HB2 -0.24 -0.04 -0.03 -0.04 1.64 1.29 1qwoA1 LEU 351 HB3 -0.43 0.04 -0.01 -0.04 1.64 1.20 1qwoA1 LEU 351 HG 0.14 -0.00 -0.07 -0.04 1.64 1.67 1qwoA1 LEU 351 HD13 0.22 -0.03 -0.04 -0.04 0.93 1.03 1qwoA1 LEU 351 HD23 0.12 0.02 -0.09 -0.04 0.89 0.89 1qwoA1 TYR 352 H -0.26 0.07 -0.38 -0.55 8.29 7.17 1qwoA1 TYR 352 HA -0.14 0.28 0.82 -0.75 4.56 4.76 1qwoA1 TYR 352 HB2 -1.28 -0.07 0.01 -0.04 3.06 1.68 1qwoA1 TYR 352 HB3 -0.27 -0.02 0.14 -0.04 2.98 2.79 1qwoA1 TYR 352 HD2 -0.27 -0.00 -0.17 -0.04 7.15 6.66 1qwoA1 TYR 352 HE2 -0.02 0.04 -0.21 -0.04 6.85 6.62 1qwoA1 ASN 353 H -0.47 0.55 -0.26 -0.55 8.53 7.80 1qwoA1 ASN 353 HA -0.14 0.09 0.45 -0.75 4.76 4.40 1qwoA1 ASN 353 HB2 -0.69 0.22 0.13 -0.04 2.88 2.50 1qwoA1 ASN 353 HB3 -0.30 -0.05 0.12 -0.04 2.79 2.53 1qwoA1 ASN 353 HD21 -0.09 -0.03 0.02 -0.04 7.03 6.90 1qwoA1 ASN 353 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.66 1qwoA1 GLY 354 H -0.25 0.13 -0.49 -0.55 8.43 7.27 1qwoA1 GLY 354 HA2 0.01 0.14 0.75 -0.51 4.01 4.40 1qwoA1 GLY 354 HA3 0.07 0.04 0.25 -0.51 4.01 3.85 1qwoA1 THR 355 H 0.02 0.42 -0.23 -0.55 8.28 7.94 1qwoA1 THR 355 HA 0.04 0.06 0.58 -0.75 4.39 4.30 1qwoA1 THR 355 HB 0.13 0.08 0.15 -0.04 4.32 4.65 1qwoA1 THR 355 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 1qwoA1 GLU 356 H -0.01 0.12 0.11 -0.55 8.60 8.28 1qwoA1 GLU 356 HA 0.01 0.14 0.52 -0.75 4.29 4.20 1qwoA1 GLU 356 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 1qwoA1 GLU 356 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 1qwoA1 GLU 356 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 1qwoA1 GLU 356 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1qwoA1 PRO 357 HA -0.16 -0.05 0.35 -0.51 4.44 4.07 1qwoA1 PRO 357 HB2 0.07 -0.01 0.01 -0.04 2.28 2.31 1qwoA1 PRO 357 HB3 0.16 0.02 0.02 -0.04 2.02 2.19 1qwoA1 PRO 357 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 1qwoA1 PRO 357 HG3 0.08 0.07 0.02 -0.04 2.03 2.17 1qwoA1 PRO 357 HD2 0.02 0.06 0.15 -0.04 3.68 3.86 1qwoA1 PRO 357 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 1qwoA1 LEU 358 H -0.65 0.02 0.11 -0.55 8.37 7.30 1qwoA1 LEU 358 HA -0.08 0.07 0.28 -0.75 4.35 3.86 1qwoA1 LEU 358 HB2 -0.36 -0.10 0.07 -0.04 1.64 1.21 1qwoA1 LEU 358 HB3 -0.02 0.12 -0.12 -0.04 1.64 1.58 1qwoA1 LEU 358 HG -0.06 0.03 0.01 -0.04 1.64 1.59 1qwoA1 LEU 358 HD13 -0.84 0.04 -0.02 -0.04 0.93 0.07 1qwoA1 LEU 358 HD23 -0.25 -0.01 -0.12 -0.04 0.89 0.46 1qwoA1 SER 359 H 0.09 0.12 0.18 -0.55 8.46 8.30 1qwoA1 SER 359 HA 0.08 0.06 0.51 -0.75 4.49 4.38 1qwoA1 SER 359 HB2 0.04 0.08 0.14 -0.04 3.95 4.17 1qwoA1 SER 359 HB3 0.06 0.25 0.19 -0.04 3.93 4.38 1qwoA1 ARG 360 H 0.08 0.14 0.18 -0.55 8.46 8.30 1qwoA1 ARG 360 HA 0.08 0.18 0.59 -0.75 4.34 4.44 1qwoA1 ARG 360 HB2 0.02 -0.02 0.07 -0.04 1.90 1.93 1qwoA1 ARG 360 HB3 0.02 0.00 0.12 -0.04 1.80 1.90 1qwoA1 ARG 360 HG2 -0.22 0.01 -0.06 -0.04 1.67 1.37 1qwoA1 ARG 360 HG3 -0.03 0.09 0.00 -0.04 1.67 1.69 1qwoA1 ARG 360 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.06 1qwoA1 ARG 360 HD3 -0.32 -0.04 0.01 -0.04 3.22 2.83 1qwoA1 THR 361 H 0.13 -0.10 -0.20 -0.55 8.28 7.56 1qwoA1 THR 361 HA 0.28 0.26 0.93 -0.75 4.39 5.11 1qwoA1 THR 361 HB 0.08 0.03 0.00 -0.04 4.32 4.39 1qwoA1 THR 361 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 1qwoA1 SER 362 H 0.08 -0.01 -0.03 -0.55 8.46 7.95 1qwoA1 SER 362 HA 0.00 0.16 0.79 -0.75 4.49 4.69 1qwoA1 SER 362 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 1qwoA1 SER 362 HB3 -0.06 0.11 -0.11 -0.04 3.93 3.82 1qwoA1 VAL 363 H -0.16 0.15 0.10 -0.55 8.24 7.77 1qwoA1 VAL 363 HA -1.74 0.10 0.49 -0.75 4.13 2.22 1qwoA1 VAL 363 HB -0.19 -0.03 0.08 -0.04 2.12 1.94 1qwoA1 VAL 363 HG13 -0.24 -0.01 -0.23 -0.04 0.97 0.45 1qwoA1 VAL 363 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1qwoA1 GLU 364 H -0.84 0.26 0.21 -0.55 8.60 7.68 1qwoA1 GLU 364 HA -0.14 0.09 0.73 -0.75 4.29 4.21 1qwoA1 GLU 364 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 1qwoA1 GLU 364 HB3 -0.06 0.03 0.01 -0.04 1.99 1.93 1qwoA1 GLU 364 HG2 -0.10 0.02 -0.27 -0.04 2.34 1.95 1qwoA1 GLU 364 HG3 -0.13 0.09 -0.03 -0.04 2.34 2.24 1qwoA1 SER 365 H -0.10 0.12 0.07 -0.55 8.46 8.00 1qwoA1 SER 365 HA -0.12 0.17 0.62 -0.75 4.49 4.40 1qwoA1 SER 365 HB2 -0.13 -0.03 0.12 -0.04 3.95 3.88 1qwoA1 SER 365 HB3 -0.07 0.10 0.09 -0.04 3.93 4.01 1qwoA1 ALA 366 H -0.42 0.17 0.10 -0.55 8.40 7.71 1qwoA1 ALA 366 HA -0.42 0.36 0.28 -0.75 4.34 3.81 1qwoA1 ALA 366 HB3 -1.64 0.02 -0.16 -0.04 1.41 -0.41 1qwoA1 LYS 367 H -0.34 0.06 -0.20 -0.55 8.42 7.39 1qwoA1 LYS 367 HA -0.07 0.15 0.40 -0.75 4.32 4.04 1qwoA1 LYS 367 HB2 0.03 0.07 0.05 -0.04 1.87 1.97 1qwoA1 LYS 367 HB3 -0.06 -0.11 0.03 -0.04 1.79 1.61 1qwoA1 LYS 367 HG2 -0.02 -0.02 -0.27 -0.04 1.46 1.11 1qwoA1 LYS 367 HG3 0.01 0.06 -0.12 -0.04 1.46 1.36 1qwoA1 LYS 367 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1qwoA1 LYS 367 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1qwoA1 LYS 367 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 1qwoA1 LYS 367 HE3 0.08 -0.01 -0.00 -0.04 2.99 3.02 1qwoA1 GLU 368 H -0.10 0.09 -0.42 -0.55 8.60 7.63 1qwoA1 GLU 368 HA -0.02 0.18 0.66 -0.75 4.29 4.35 1qwoA1 GLU 368 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.02 1qwoA1 GLU 368 HB3 -0.03 0.05 0.13 -0.04 1.99 2.09 1qwoA1 GLU 368 HG2 -0.04 -0.13 -0.09 -0.04 2.34 2.04 1qwoA1 GLU 368 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 1qwoA1 LEU 369 H -0.09 0.27 -0.35 -0.55 8.37 7.65 1qwoA1 LEU 369 HA -0.00 0.15 0.79 -0.75 4.35 4.54 1qwoA1 LEU 369 HB2 -0.06 0.07 0.12 -0.04 1.64 1.73 1qwoA1 LEU 369 HB3 0.06 -0.06 0.19 -0.04 1.64 1.80 1qwoA1 LEU 369 HG -0.02 0.00 -0.25 -0.04 1.64 1.33 1qwoA1 LEU 369 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.89 1qwoA1 LEU 369 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1qwoA1 ASP 370 H 0.00 0.20 -0.38 -0.55 8.40 7.68 1qwoA1 ASP 370 HA 0.07 0.06 0.27 -0.75 4.63 4.28 1qwoA1 ASP 370 HB2 0.07 0.06 -0.30 -0.04 2.71 2.50 1qwoA1 ASP 370 HB3 0.12 0.03 -0.22 -0.04 2.70 2.59 1qwoA1 GLY 371 H -0.05 0.59 -0.20 -0.55 8.43 8.22 1qwoA1 GLY 371 HA2 0.05 -0.09 0.12 -0.51 4.01 3.58 1qwoA1 GLY 371 HA3 0.31 0.23 0.48 -0.51 4.01 4.52 1qwoA1 TYR 372 H 0.08 0.41 -0.34 -0.55 8.29 7.88 1qwoA1 TYR 372 HA -0.28 0.14 0.64 -0.75 4.56 4.31 1qwoA1 TYR 372 HB2 -0.28 0.07 0.00 -0.04 3.06 2.81 1qwoA1 TYR 372 HB3 -0.10 0.09 0.11 -0.04 2.98 3.05 1qwoA1 TYR 372 HD2 -0.40 0.06 -0.11 -0.04 7.15 6.66 1qwoA1 TYR 372 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.68 1qwoA1 SER 373 H -0.54 0.43 0.19 -0.55 8.46 7.99 1qwoA1 SER 373 HA -0.87 0.11 0.10 -0.75 4.49 3.08 1qwoA1 SER 373 HB2 -0.26 -0.05 0.17 -0.04 3.95 3.76 1qwoA1 SER 373 HB3 -0.48 0.17 0.14 -0.04 3.93 3.72 1qwoA1 ALA 374 H -0.29 0.18 0.10 -0.55 8.40 7.85 1qwoA1 ALA 374 HA -0.10 0.12 0.45 -0.75 4.34 4.06 1qwoA1 ALA 374 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 1qwoA1 SER 375 H 0.01 0.04 -0.18 -0.55 8.46 7.78 1qwoA1 SER 375 HA 0.10 0.31 0.30 -0.75 4.49 4.44 1qwoA1 SER 375 HB2 0.45 0.17 0.02 -0.04 3.95 4.55 1qwoA1 SER 375 HB3 0.20 -0.29 0.06 -0.04 3.93 3.86 1qwoA1 TRP 376 H 0.23 -0.09 -0.35 -0.55 7.97 7.21 1qwoA1 TRP 376 HA -0.31 0.21 0.55 -0.75 4.62 4.31 1qwoA1 TRP 376 HB2 -0.14 -0.17 0.00 -0.04 3.23 2.88 1qwoA1 TRP 376 HB3 -0.09 0.19 0.00 -0.04 3.23 3.29 1qwoA1 TRP 376 HD1 0.16 -0.10 -0.21 -0.04 7.22 7.03 1qwoA1 TRP 376 HE1 0.17 -0.01 -0.06 -0.04 10.20 10.27 1qwoA1 TRP 376 HE3 0.01 0.25 -0.00 -0.04 7.59 7.81 1qwoA1 TRP 376 HZ2 0.06 -0.04 -0.07 -0.04 7.44 7.35 1qwoA1 TRP 376 HZ3 0.03 0.15 -0.12 -0.04 7.13 7.15 1qwoA1 TRP 376 HH2 0.04 -0.04 -0.17 -0.04 7.19 6.97 1qwoA1 VAL 377 H 0.03 0.04 -0.42 -0.55 8.24 7.35 1qwoA1 VAL 377 HA 0.07 0.23 0.77 -0.75 4.13 4.44 1qwoA1 VAL 377 HB 0.02 -0.05 0.07 -0.04 2.12 2.12 1qwoA1 VAL 377 HG13 0.32 -0.02 -0.16 -0.04 0.97 1.07 1qwoA1 VAL 377 HG23 -0.10 -0.03 -0.08 -0.04 0.95 0.70 1qwoA1 VAL 378 H 0.05 0.39 0.06 -0.55 8.24 8.20 1qwoA1 VAL 378 HA 0.12 0.23 0.88 -0.75 4.13 4.61 1qwoA1 VAL 378 HB 0.06 -0.11 0.19 -0.04 2.12 2.22 1qwoA1 VAL 378 HG13 0.14 0.03 -0.18 -0.04 0.97 0.93 1qwoA1 VAL 378 HG23 0.05 -0.05 0.04 -0.04 0.95 0.96 1qwoA1 PRO 379 HA 0.01 0.04 0.49 -0.51 4.44 4.46 1qwoA1 PRO 379 HB2 0.15 0.11 -0.25 -0.04 2.28 2.25 1qwoA1 PRO 379 HB3 0.02 0.10 -0.02 -0.04 2.02 2.07 1qwoA1 PRO 379 HG2 0.14 -0.09 -0.25 -0.04 2.03 1.78 1qwoA1 PRO 379 HG3 -0.05 0.08 -0.09 -0.04 2.03 1.93 1qwoA1 PRO 379 HD2 0.06 0.14 -0.49 -0.04 3.68 3.35 1qwoA1 PRO 379 HD3 -0.02 0.17 -0.50 -0.04 3.65 3.25 1qwoA1 PHE 380 H 0.08 0.46 -0.01 -0.55 8.34 8.32 1qwoA1 PHE 380 HA 0.13 0.01 0.42 -0.75 4.62 4.42 1qwoA1 PHE 380 HB2 0.19 0.02 -0.07 -0.04 3.15 3.25 1qwoA1 PHE 380 HB3 0.14 -0.13 -0.18 -0.04 3.06 2.85 1qwoA1 PHE 380 HD2 0.17 0.02 -0.16 -0.04 7.28 7.28 1qwoA1 PHE 380 HE2 0.07 -0.01 -0.01 -0.04 7.38 7.40 1qwoA1 PHE 380 HZ -0.16 -0.03 -0.00 -0.04 7.32 7.08 1qwoA1 GLY 381 H 0.22 0.14 -0.07 -0.55 8.43 8.17 1qwoA1 GLY 381 HA2 0.09 0.19 0.09 -0.51 4.01 3.87 1qwoA1 GLY 381 HA3 0.10 0.00 0.41 -0.51 4.01 4.01 1qwoA1 ALA 382 H 0.13 0.39 -0.34 -0.55 8.40 8.03 1qwoA1 ALA 382 HA 0.04 0.04 0.34 -0.75 4.34 4.00 1qwoA1 ALA 382 HB3 0.09 0.00 -0.00 -0.04 1.41 1.46 1qwoA1 ARG 383 H -0.15 0.20 0.27 -0.55 8.46 8.23 1qwoA1 ARG 383 HA -0.12 0.27 0.80 -0.75 4.34 4.53 1qwoA1 ARG 383 HB2 -0.18 0.01 0.06 -0.04 1.90 1.75 1qwoA1 ARG 383 HB3 -0.16 0.13 -0.09 -0.04 1.80 1.64 1qwoA1 ARG 383 HG2 -0.68 -0.08 -0.19 -0.04 1.67 0.68 1qwoA1 ARG 383 HG3 -0.23 0.03 -0.07 -0.04 1.67 1.36 1qwoA1 ARG 383 HD2 -0.41 -0.13 0.17 -0.04 3.22 2.81 1qwoA1 ARG 383 HD3 -0.56 -0.02 -0.04 -0.04 3.22 2.55 1qwoA1 ALA 384 H -0.14 0.62 0.39 -0.55 8.40 8.73 1qwoA1 ALA 384 HA -0.41 0.30 1.07 -0.75 4.34 4.54 1qwoA1 ALA 384 HB3 -0.21 -0.02 0.08 -0.04 1.41 1.22 1qwoA1 TYR 385 H -0.38 0.65 0.38 -0.55 8.29 8.40 1qwoA1 TYR 385 HA -0.13 0.31 1.07 -0.75 4.56 5.06 1qwoA1 TYR 385 HB2 -0.00 -0.07 0.17 -0.04 3.06 3.11 1qwoA1 TYR 385 HB3 0.08 0.04 -0.01 -0.04 2.98 3.04 1qwoA1 TYR 385 HD2 0.06 0.05 -0.09 -0.04 7.15 7.14 1qwoA1 TYR 385 HE2 0.12 0.01 -0.10 -0.04 6.85 6.83 1qwoA1 PHE 386 H 0.13 0.76 0.33 -0.55 8.34 9.01 1qwoA1 PHE 386 HA 0.05 0.24 1.04 -0.75 4.62 5.20 1qwoA1 PHE 386 HB2 0.10 -0.06 0.18 -0.04 3.15 3.33 1qwoA1 PHE 386 HB3 0.06 0.03 0.03 -0.04 3.06 3.14 1qwoA1 PHE 386 HD2 0.12 0.05 -0.08 -0.04 7.28 7.33 1qwoA1 PHE 386 HE2 0.19 -0.01 -0.11 -0.04 7.38 7.40 1qwoA1 PHE 386 HZ 0.41 -0.03 -0.12 -0.04 7.32 7.54 1qwoA1 GLU 387 H 0.10 0.73 0.35 -0.55 8.60 9.23 1qwoA1 GLU 387 HA 0.06 0.26 1.02 -0.75 4.29 4.88 1qwoA1 GLU 387 HB2 0.06 -0.09 0.08 -0.04 2.09 2.11 1qwoA1 GLU 387 HB3 0.08 0.04 -0.03 -0.04 1.99 2.04 1qwoA1 GLU 387 HG2 0.15 0.02 -0.07 -0.04 2.34 2.40 1qwoA1 GLU 387 HG3 0.14 -0.02 -0.17 -0.04 2.34 2.25 1qwoA1 THR 388 H 0.05 0.60 0.41 -0.55 8.28 8.79 1qwoA1 THR 388 HA 0.02 0.31 0.77 -0.75 4.39 4.73 1qwoA1 THR 388 HB 0.04 -0.09 0.17 -0.04 4.32 4.40 1qwoA1 THR 388 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 1qwoA1 MET 389 H 0.02 0.68 0.35 -0.55 8.47 8.97 1qwoA1 MET 389 HA 0.02 0.19 1.07 -0.75 4.52 5.04 1qwoA1 MET 389 HB2 0.02 -0.01 -0.19 -0.04 2.15 1.93 1qwoA1 MET 389 HB3 0.03 0.01 -0.22 -0.04 2.03 1.81 1qwoA1 MET 389 HG2 0.01 0.14 -0.05 -0.04 2.63 2.69 1qwoA1 MET 389 HG3 0.01 -0.10 -0.18 -0.04 2.56 2.25 1qwoA1 MET 389 HE3 0.02 0.01 -0.18 -0.04 2.10 1.91 1qwoA1 GLN 390 H 0.01 0.67 0.31 -0.55 8.47 8.92 1qwoA1 GLN 390 HA 0.01 0.13 0.90 -0.75 4.36 4.64 1qwoA1 GLN 390 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1qwoA1 GLN 390 HB3 0.01 -0.01 0.19 -0.04 2.02 2.16 1qwoA1 GLN 390 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.31 1qwoA1 GLN 390 HG3 0.00 0.03 -0.20 -0.04 2.39 2.18 1qwoA1 GLN 390 HE21 0.01 0.28 -0.18 -0.04 6.97 7.03 1qwoA1 GLN 390 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 1qwoA1 CYS 391 H 0.01 0.29 0.13 -0.55 8.50 8.37 1qwoA1 CYS 391 HA 0.00 0.32 1.00 -0.75 4.58 5.14 1qwoA1 CYS 391 HB2 0.00 0.00 0.05 -0.04 2.97 2.98 1qwoA1 CYS 391 HB3 -0.00 -0.09 -0.00 -0.04 2.97 2.84 1qwoA1 LYS 392 H -0.00 0.61 0.30 -0.55 8.42 8.78 1qwoA1 LYS 392 HA 0.00 0.10 0.50 -0.75 4.32 4.17 1qwoA1 LYS 392 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 1qwoA1 LYS 392 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 1qwoA1 LYS 392 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1qwoA1 LYS 392 HG3 -0.00 0.16 0.14 -0.04 1.46 1.72 1qwoA1 LYS 392 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1qwoA1 LYS 392 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1qwoA1 LYS 392 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1qwoA1 LYS 392 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1qwoA1 SER 393 H -0.00 0.07 -0.28 -0.55 8.46 7.70 1qwoA1 SER 393 HA -0.00 0.09 0.39 -0.75 4.49 4.22 1qwoA1 SER 393 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.95 1qwoA1 SER 393 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 1qwoA1 GLU 394 H 0.00 0.49 -0.49 -0.55 8.60 8.05 1qwoA1 GLU 394 HA 0.00 0.03 0.79 -0.75 4.29 4.36 1qwoA1 GLU 394 HB2 0.00 0.02 -0.26 -0.04 2.09 1.81 1qwoA1 GLU 394 HB3 0.00 -0.00 -0.06 -0.04 1.99 1.89 1qwoA1 GLU 394 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 1qwoA1 GLU 394 HG3 0.01 0.25 -0.18 -0.04 2.34 2.37 1qwoA1 LYS 395 H 0.01 0.08 0.14 -0.55 8.42 8.10 1qwoA1 LYS 395 HA 0.00 0.12 0.40 -0.75 4.32 4.10 1qwoA1 LYS 395 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 1qwoA1 LYS 395 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1qwoA1 LYS 395 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1qwoA1 LYS 395 HG3 0.00 -0.02 0.08 -0.04 1.46 1.49 1qwoA1 LYS 395 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1qwoA1 LYS 395 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1qwoA1 LYS 395 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1qwoA1 LYS 395 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1qwoA1 GLU 396 H 0.01 -0.06 -0.08 -0.55 8.60 7.93 1qwoA1 GLU 396 HA 0.01 0.16 0.57 -0.75 4.29 4.28 1qwoA1 GLU 396 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1qwoA1 GLU 396 HB3 0.02 0.01 0.10 -0.04 1.99 2.07 1qwoA1 GLU 396 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 1qwoA1 GLU 396 HG3 0.01 -0.07 0.02 -0.04 2.34 2.27 1qwoA1 PRO 397 HA 0.01 0.22 0.67 -0.51 4.44 4.83 1qwoA1 PRO 397 HB2 0.03 -0.06 0.06 -0.04 2.28 2.26 1qwoA1 PRO 397 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 1qwoA1 PRO 397 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 1qwoA1 PRO 397 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1qwoA1 PRO 397 HD2 0.02 -0.06 0.28 -0.04 3.68 3.88 1qwoA1 PRO 397 HD3 0.01 0.21 0.29 -0.04 3.65 4.13 1qwoA1 LEU 398 H 0.01 0.67 0.43 -0.55 8.37 8.93 1qwoA1 LEU 398 HA 0.00 0.15 0.95 -0.75 4.35 4.70 1qwoA1 LEU 398 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 1qwoA1 LEU 398 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 1qwoA1 LEU 398 HG 0.00 0.15 -0.15 -0.04 1.64 1.60 1qwoA1 LEU 398 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1qwoA1 LEU 398 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.56 1qwoA1 VAL 399 H -0.05 0.68 0.32 -0.55 8.24 8.64 1qwoA1 VAL 399 HA -0.04 0.44 1.07 -0.75 4.13 4.84 1qwoA1 VAL 399 HB -0.31 -0.08 0.09 -0.04 2.12 1.78 1qwoA1 VAL 399 HG13 -0.42 0.02 -0.12 -0.04 0.97 0.41 1qwoA1 VAL 399 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1qwoA1 ARG 400 H -0.02 0.56 0.35 -0.55 8.46 8.79 1qwoA1 ARG 400 HA -0.07 0.17 0.75 -0.75 4.34 4.44 1qwoA1 ARG 400 HB2 -0.01 -0.04 -0.26 -0.04 1.90 1.54 1qwoA1 ARG 400 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.69 1qwoA1 ARG 400 HG2 -0.00 0.02 -0.24 -0.04 1.67 1.41 1qwoA1 ARG 400 HG3 -0.03 0.05 -0.02 -0.04 1.67 1.63 1qwoA1 ARG 400 HD2 -0.00 0.07 -0.07 -0.04 3.22 3.17 1qwoA1 ARG 400 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1qwoA1 ALA 401 H -0.04 0.30 0.18 -0.55 8.40 8.30 1qwoA1 ALA 401 HA -0.06 0.27 1.09 -0.75 4.34 4.89 1qwoA1 ALA 401 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1qwoA1 LEU 402 H -0.19 0.71 0.34 -0.55 8.37 8.68 1qwoA1 LEU 402 HA -0.09 0.38 0.91 -0.75 4.35 4.80 1qwoA1 LEU 402 HB2 0.05 -0.10 0.15 -0.04 1.64 1.70 1qwoA1 LEU 402 HB3 -0.02 -0.09 -0.17 -0.04 1.64 1.31 1qwoA1 LEU 402 HG 0.12 0.01 -0.11 -0.04 1.64 1.62 1qwoA1 LEU 402 HD13 0.00 0.06 -0.29 -0.04 0.93 0.66 1qwoA1 LEU 402 HD23 0.13 -0.02 -0.20 -0.04 0.89 0.75 1qwoA1 ILE 403 H -0.15 0.70 0.16 -0.55 8.25 8.40 1qwoA1 ILE 403 HA -0.31 0.14 1.12 -0.75 4.18 4.37 1qwoA1 ILE 403 HB -0.15 0.06 0.15 -0.04 1.89 1.92 1qwoA1 ILE 403 HG12 -0.57 -0.01 -0.11 -0.04 1.49 0.75 1qwoA1 ILE 403 HG13 -0.31 -0.01 -0.24 -0.04 1.21 0.61 1qwoA1 ILE 403 HG23 -0.25 0.02 0.02 -0.04 0.93 0.67 1qwoA1 ILE 403 HD13 -0.72 -0.00 -0.06 -0.04 0.88 0.06 1qwoA1 ASN 404 H -0.23 0.75 0.37 -0.55 8.53 8.87 1qwoA1 ASN 404 HA -0.00 0.02 0.39 -0.75 4.76 4.41 1qwoA1 ASN 404 HB2 -0.14 0.23 0.08 -0.04 2.88 3.01 1qwoA1 ASN 404 HB3 0.05 0.00 0.21 -0.04 2.79 3.02 1qwoA1 ASN 404 HD21 0.03 0.08 -0.19 -0.04 7.03 6.91 1qwoA1 ASN 404 HD22 -0.05 0.53 -0.09 -0.04 7.74 8.09 1qwoA1 ASP 405 H -0.15 0.11 -0.43 -0.55 8.40 7.39 1qwoA1 ASP 405 HA -0.01 0.02 0.14 -0.75 4.63 4.03 1qwoA1 ASP 405 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 1qwoA1 ASP 405 HB3 0.02 -0.07 0.09 -0.04 2.70 2.69 1qwoA1 ARG 406 H -0.11 0.50 -0.63 -0.55 8.46 7.67 1qwoA1 ARG 406 HA -0.07 0.03 0.57 -0.75 4.34 4.12 1qwoA1 ARG 406 HB2 -0.17 0.01 0.06 -0.04 1.90 1.75 1qwoA1 ARG 406 HB3 -0.07 0.07 0.09 -0.04 1.80 1.85 1qwoA1 ARG 406 HG2 0.02 0.10 -0.32 -0.04 1.67 1.42 1qwoA1 ARG 406 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 1qwoA1 ARG 406 HD2 -0.06 -0.07 0.04 -0.04 3.22 3.09 1qwoA1 ARG 406 HD3 0.21 -0.06 -0.01 -0.04 3.22 3.32 1qwoA1 VAL 407 H -0.03 0.14 0.10 -0.55 8.24 7.90 1qwoA1 VAL 407 HA -0.04 0.15 0.71 -0.75 4.13 4.20 1qwoA1 VAL 407 HB -0.01 -0.11 0.11 -0.04 2.12 2.07 1qwoA1 VAL 407 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 1qwoA1 VAL 407 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1qwoA1 VAL 408 H -0.07 0.61 0.27 -0.55 8.24 8.51 1qwoA1 VAL 408 HA -0.05 0.20 0.86 -0.75 4.13 4.40 1qwoA1 VAL 408 HB -0.14 -0.10 0.12 -0.04 2.12 1.96 1qwoA1 VAL 408 HG13 -0.34 -0.00 -0.03 -0.04 0.97 0.56 1qwoA1 VAL 408 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.74 1qwoA1 PRO 409 HA -0.06 0.07 0.54 -0.51 4.44 4.48 1qwoA1 PRO 409 HB2 -0.11 0.02 0.01 -0.04 2.28 2.16 1qwoA1 PRO 409 HB3 -0.08 -0.04 0.07 -0.04 2.02 1.93 1qwoA1 PRO 409 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 1qwoA1 PRO 409 HG3 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1qwoA1 PRO 409 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1qwoA1 PRO 409 HD3 -0.01 0.41 0.11 -0.04 3.65 4.12 1qwoA1 LEU 410 H -0.07 0.25 0.21 -0.55 8.37 8.21 1qwoA1 LEU 410 HA 0.06 0.09 0.42 -0.75 4.35 4.17 1qwoA1 LEU 410 HB2 -0.01 -0.11 -0.07 -0.04 1.64 1.40 1qwoA1 LEU 410 HB3 0.13 0.06 -0.00 -0.04 1.64 1.79 1qwoA1 LEU 410 HG -0.12 0.25 0.21 -0.04 1.64 1.94 1qwoA1 LEU 410 HD13 -0.51 -0.06 -0.08 -0.04 0.93 0.24 1qwoA1 LEU 410 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.70 1qwoA1 HIS 411 H 0.22 0.23 0.13 -0.55 8.41 8.45 1qwoA1 HIS 411 HA 0.04 0.12 0.83 -0.75 4.63 4.86 1qwoA1 HIS 411 HB2 0.02 0.16 0.13 -0.04 3.26 3.53 1qwoA1 HIS 411 HB3 0.02 -0.08 0.08 -0.04 3.20 3.18 1qwoA1 HIS 411 HD2 -0.06 0.19 -0.11 -0.04 6.97 6.94 1qwoA1 HIS 411 HE1 0.00 -0.01 -0.17 -0.04 7.75 7.53 1qwoA1 GLY 412 H 0.11 0.15 0.15 -0.55 8.43 8.28 1qwoA1 GLY 412 HA2 0.07 -0.01 0.37 -0.51 4.01 3.93 1qwoA1 GLY 412 HA3 0.08 0.22 0.61 -0.51 4.01 4.41 1qwoA1 CYS 413 H 0.06 0.21 -0.20 -0.55 8.50 8.02 1qwoA1 CYS 413 HA 0.05 0.13 0.61 -0.75 4.58 4.62 1qwoA1 CYS 413 HB2 0.09 -0.16 -0.20 -0.04 2.97 2.66 1qwoA1 CYS 413 HB3 0.12 0.24 -0.47 -0.04 2.97 2.82 1qwoA1 ASP 414 H 0.03 0.11 0.03 -0.55 8.40 8.02 1qwoA1 ASP 414 HA 0.01 0.10 0.48 -0.75 4.63 4.46 1qwoA1 ASP 414 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1qwoA1 ASP 414 HB3 0.02 -0.07 0.23 -0.04 2.70 2.84 1qwoA1 VAL 415 H -0.02 0.26 0.24 -0.55 8.24 8.17 1qwoA1 VAL 415 HA -0.02 0.23 0.46 -0.75 4.13 4.05 1qwoA1 VAL 415 HB -0.06 0.10 -0.04 -0.04 2.12 2.08 1qwoA1 VAL 415 HG13 -0.08 -0.00 -0.01 -0.04 0.97 0.84 1qwoA1 VAL 415 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.65 1qwoA1 ASP 416 H -0.02 0.56 0.31 -0.55 8.40 8.69 1qwoA1 ASP 416 HA -0.01 0.19 0.72 -0.75 4.63 4.78 1qwoA1 ASP 416 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.77 1qwoA1 ASP 416 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 1qwoA1 LYS 417 H -0.01 0.16 0.16 -0.55 8.42 8.18 1qwoA1 LYS 417 HA -0.01 0.18 0.43 -0.75 4.32 4.16 1qwoA1 LYS 417 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 1qwoA1 LYS 417 HB3 -0.01 0.01 0.13 -0.04 1.79 1.89 1qwoA1 LYS 417 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.40 1qwoA1 LYS 417 HG3 -0.01 0.04 -0.19 -0.04 1.46 1.27 1qwoA1 LYS 417 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1qwoA1 LYS 417 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1qwoA1 LYS 417 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1qwoA1 LYS 417 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1qwoA1 LEU 418 H -0.01 -0.03 -0.35 -0.55 8.37 7.43 1qwoA1 LEU 418 HA -0.01 0.21 0.77 -0.75 4.35 4.56 1qwoA1 LEU 418 HB2 -0.01 -0.08 0.00 -0.04 1.64 1.52 1qwoA1 LEU 418 HB3 -0.01 0.11 0.11 -0.04 1.64 1.81 1qwoA1 LEU 418 HG -0.01 -0.11 -0.09 -0.04 1.64 1.39 1qwoA1 LEU 418 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 1qwoA1 LEU 418 HD23 -0.01 0.05 -0.06 -0.04 0.89 0.84 1qwoA1 GLY 419 H -0.03 0.42 -0.37 -0.55 8.43 7.91 1qwoA1 GLY 419 HA2 -0.05 0.07 0.27 -0.51 4.01 3.79 1qwoA1 GLY 419 HA3 -0.04 0.15 0.44 -0.51 4.01 4.05 1qwoA1 ARG 420 H -0.03 -0.11 -0.12 -0.55 8.46 7.65 1qwoA1 ARG 420 HA -0.07 0.41 0.73 -0.75 4.34 4.66 1qwoA1 ARG 420 HB2 -0.02 -0.16 -0.08 -0.04 1.90 1.60 1qwoA1 ARG 420 HB3 -0.03 0.08 -0.04 -0.04 1.80 1.76 1qwoA1 ARG 420 HG2 -0.03 0.12 -0.25 -0.04 1.67 1.47 1qwoA1 ARG 420 HG3 -0.02 -0.05 -0.33 -0.04 1.67 1.22 1qwoA1 ARG 420 HD2 -0.01 0.00 -0.20 -0.04 3.22 2.97 1qwoA1 ARG 420 HD3 -0.01 0.07 -0.15 -0.04 3.22 3.10 1qwoA1 CYS 421 H -0.08 0.45 0.31 -0.55 8.50 8.63 1qwoA1 CYS 421 HA 0.00 0.21 0.71 -0.75 4.58 4.76 1qwoA1 CYS 421 HB2 0.03 0.03 -0.05 -0.04 2.97 2.94 1qwoA1 CYS 421 HB3 0.09 -0.03 -0.08 -0.04 2.97 2.91 1qwoA1 LYS 422 H 0.03 0.14 0.13 -0.55 8.42 8.17 1qwoA1 LYS 422 HA 0.02 0.34 0.69 -0.75 4.32 4.62 1qwoA1 LYS 422 HB2 0.04 -0.10 0.15 -0.04 1.87 1.92 1qwoA1 LYS 422 HB3 0.03 -0.01 0.09 -0.04 1.79 1.85 1qwoA1 LYS 422 HG2 0.02 0.11 0.01 -0.04 1.46 1.55 1qwoA1 LYS 422 HG3 0.02 -0.00 0.08 -0.04 1.46 1.51 1qwoA1 LYS 422 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 1qwoA1 LYS 422 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1qwoA1 LYS 422 HE2 0.02 -0.08 0.07 -0.04 2.99 2.96 1qwoA1 LYS 422 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1qwoA1 LEU 423 H 0.04 0.72 0.26 -0.55 8.37 8.85 1qwoA1 LEU 423 HA 0.13 0.07 0.27 -0.75 4.35 4.07 1qwoA1 LEU 423 HB2 0.05 0.05 0.01 -0.04 1.64 1.72 1qwoA1 LEU 423 HB3 0.05 -0.05 0.17 -0.04 1.64 1.76 1qwoA1 LEU 423 HG 0.06 -0.04 -0.30 -0.04 1.64 1.32 1qwoA1 LEU 423 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 1qwoA1 LEU 423 HD23 0.04 0.05 -0.03 -0.04 0.89 0.90 1qwoA1 ASN 424 H 0.05 0.12 -0.05 -0.55 8.53 8.10 1qwoA1 ASN 424 HA 0.03 0.14 0.35 -0.75 4.76 4.53 1qwoA1 ASN 424 HB2 0.03 -0.05 0.07 -0.04 2.88 2.89 1qwoA1 ASN 424 HB3 0.02 0.04 0.02 -0.04 2.79 2.82 1qwoA1 ASN 424 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1qwoA1 ASN 424 HD22 0.01 -0.03 0.02 -0.04 7.74 7.71 1qwoA1 ASP 425 H 0.06 0.07 -0.39 -0.55 8.40 7.60 1qwoA1 ASP 425 HA 0.04 0.07 0.39 -0.75 4.63 4.37 1qwoA1 ASP 425 HB2 0.04 -0.05 0.08 -0.04 2.71 2.75 1qwoA1 ASP 425 HB3 0.07 0.13 0.10 -0.04 2.70 2.96 1qwoA1 PHE 426 H 0.21 0.56 -0.15 -0.55 8.34 8.40 1qwoA1 PHE 426 HA 0.02 0.03 0.29 -0.75 4.62 4.20 1qwoA1 PHE 426 HB2 0.02 -0.06 -0.05 -0.04 3.15 3.01 1qwoA1 PHE 426 HB3 0.01 0.12 0.07 -0.04 3.06 3.22 1qwoA1 PHE 426 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.16 1qwoA1 PHE 426 HE2 0.00 0.05 -0.06 -0.04 7.38 7.33 1qwoA1 PHE 426 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1qwoA1 VAL 427 H 0.06 0.54 -0.15 -0.55 8.24 8.14 1qwoA1 VAL 427 HA -0.32 0.02 0.32 -0.75 4.13 3.39 1qwoA1 VAL 427 HB -0.02 0.04 0.12 -0.04 2.12 2.22 1qwoA1 VAL 427 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1qwoA1 VAL 427 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1qwoA1 LYS 428 H -0.02 0.53 -0.19 -0.55 8.42 8.18 1qwoA1 LYS 428 HA -0.03 -0.01 0.33 -0.75 4.32 3.85 1qwoA1 LYS 428 HB2 -0.00 0.05 0.14 -0.04 1.87 2.02 1qwoA1 LYS 428 HB3 0.00 0.09 0.13 -0.04 1.79 1.97 1qwoA1 LYS 428 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.35 1qwoA1 LYS 428 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1qwoA1 LYS 428 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1qwoA1 LYS 428 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1qwoA1 LYS 428 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1qwoA1 LYS 428 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1qwoA1 GLY 429 H -0.04 0.48 -0.28 -0.55 8.43 8.04 1qwoA1 GLY 429 HA2 0.01 -0.03 0.49 -0.51 4.01 3.97 1qwoA1 GLY 429 HA3 -0.00 0.13 0.32 -0.51 4.01 3.94 1qwoA1 LEU 430 H -0.18 0.45 -0.40 -0.55 8.37 7.69 1qwoA1 LEU 430 HA -0.03 0.07 0.65 -0.75 4.35 4.30 1qwoA1 LEU 430 HB2 -0.23 0.18 0.15 -0.04 1.64 1.70 1qwoA1 LEU 430 HB3 -0.13 -0.19 0.19 -0.04 1.64 1.48 1qwoA1 LEU 430 HG -0.66 0.23 -0.01 -0.04 1.64 1.16 1qwoA1 LEU 430 HD13 -0.64 -0.04 -0.05 -0.04 0.93 0.16 1qwoA1 LEU 430 HD23 -0.13 0.01 0.00 -0.04 0.89 0.74 1qwoA1 SER 431 H 0.01 0.37 -0.65 -0.55 8.46 7.65 1qwoA1 SER 431 HA -0.00 0.05 0.33 -0.75 4.49 4.11 1qwoA1 SER 431 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 1qwoA1 SER 431 HB3 0.02 0.20 0.14 -0.04 3.93 4.25 1qwoA1 TRP 432 H 0.24 0.21 -0.22 -0.55 7.97 7.65 1qwoA1 TRP 432 HA -0.01 0.06 0.45 -0.75 4.62 4.36 1qwoA1 TRP 432 HB2 -0.00 0.05 0.09 -0.04 3.23 3.34 1qwoA1 TRP 432 HB3 -0.01 0.07 0.10 -0.04 3.23 3.35 1qwoA1 TRP 432 HD1 0.01 0.05 0.01 -0.04 7.22 7.25 1qwoA1 TRP 432 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 1qwoA1 TRP 432 HE3 -0.00 0.13 -0.09 -0.04 7.59 7.59 1qwoA1 TRP 432 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1qwoA1 TRP 432 HZ3 0.02 0.08 -0.25 -0.04 7.13 6.94 1qwoA1 TRP 432 HH2 0.01 -0.12 -0.32 -0.04 7.19 6.72 1qwoA1 ALA 433 H 0.21 0.24 -0.08 -0.55 8.40 8.22 1qwoA1 ALA 433 HA -0.35 -0.07 0.42 -0.75 4.34 3.59 1qwoA1 ALA 433 HB3 0.01 0.07 0.07 -0.04 1.41 1.51 1qwoA1 ARG 434 H -0.07 0.59 -0.15 -0.55 8.46 8.28 1qwoA1 ARG 434 HA -0.13 0.05 0.38 -0.75 4.34 3.88 1qwoA1 ARG 434 HB2 -0.06 0.05 0.05 -0.04 1.90 1.90 1qwoA1 ARG 434 HB3 -0.07 -0.04 -0.01 -0.04 1.80 1.64 1qwoA1 ARG 434 HG2 -0.10 -0.06 0.00 -0.04 1.67 1.48 1qwoA1 ARG 434 HG3 -0.09 0.16 -0.02 -0.04 1.67 1.68 1qwoA1 ARG 434 HD2 -0.06 -0.07 -0.07 -0.04 3.22 2.98 1qwoA1 ARG 434 HD3 -0.09 -0.02 -0.09 -0.04 3.22 2.98 1qwoA1 SER 435 H -0.13 0.39 -0.36 -0.55 8.46 7.82 1qwoA1 SER 435 HA -0.04 0.12 0.71 -0.75 4.49 4.52 1qwoA1 SER 435 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.96 1qwoA1 SER 435 HB3 -0.04 0.07 0.12 -0.04 3.93 4.05 1qwoA1 GLY 436 H -0.32 0.48 -0.33 -0.55 8.43 7.71 1qwoA1 GLY 436 HA2 -0.52 -0.07 0.29 -0.51 4.01 3.20 1qwoA1 GLY 436 HA3 -0.30 0.09 0.64 -0.51 4.01 3.93 1qwoA1 GLY 437 H -0.61 0.38 -0.09 -0.55 8.43 7.57 1qwoA1 GLY 437 HA2 -1.44 0.07 0.28 -0.51 4.01 2.41 1qwoA1 GLY 437 HA3 -1.83 -0.08 0.28 -0.51 4.01 1.87 1qwoA1 ASN 438 H -0.04 0.13 0.14 -0.55 8.53 8.20 1qwoA1 ASN 438 HA 0.07 0.21 0.80 -0.75 4.76 5.09 1qwoA1 ASN 438 HB2 0.11 -0.03 0.18 -0.04 2.88 3.11 1qwoA1 ASN 438 HB3 0.26 0.05 0.04 -0.04 2.79 3.10 1qwoA1 ASN 438 HD21 0.12 0.43 0.14 -0.04 7.03 7.68 1qwoA1 ASN 438 HD22 0.10 -0.06 0.05 -0.04 7.74 7.78 1qwoA1 TRP 439 H 0.13 0.64 -0.23 -0.55 7.97 7.96 1qwoA1 TRP 439 HA -0.09 -0.03 0.33 -0.75 4.62 4.08 1qwoA1 TRP 439 HB2 -0.16 0.08 0.16 -0.04 3.23 3.27 1qwoA1 TRP 439 HB3 -0.02 0.10 0.09 -0.04 3.23 3.36 1qwoA1 TRP 439 HD1 0.21 0.06 -0.07 -0.04 7.22 7.38 1qwoA1 TRP 439 HE1 0.32 0.10 0.05 -0.04 10.20 10.63 1qwoA1 TRP 439 HE3 -0.11 0.02 -0.02 -0.04 7.59 7.44 1qwoA1 TRP 439 HZ2 0.17 0.12 -0.17 -0.04 7.44 7.51 1qwoA1 TRP 439 HZ3 -0.08 0.03 -0.16 -0.04 7.13 6.88 1qwoA1 TRP 439 HH2 0.04 -0.11 -0.08 -0.04 7.19 7.00 1qwoA1 GLY 440 H 0.15 0.20 -0.28 -0.55 8.43 7.95 1qwoA1 GLY 440 HA2 0.14 0.08 0.40 -0.51 4.01 4.12 1qwoA1 GLY 440 HA3 0.08 0.08 0.26 -0.51 4.01 3.92 1qwoA1 GLU 441 H -0.05 0.47 -0.30 -0.55 8.60 8.18 1qwoA1 GLU 441 HA -0.07 0.06 0.44 -0.75 4.29 3.96 1qwoA1 GLU 441 HB2 -0.07 0.15 0.06 -0.04 2.09 2.20 1qwoA1 GLU 441 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.89 1qwoA1 GLU 441 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1qwoA1 GLU 441 HG3 0.01 0.01 0.04 -0.04 2.34 2.37 1qwoA1 CYS 442 H -0.54 0.52 -0.31 -0.55 8.50 7.62 1qwoA1 CYS 442 HA -0.56 -0.12 0.46 -0.75 4.58 3.61 1qwoA1 CYS 442 HB2 -2.08 0.24 0.11 -0.04 2.97 1.19 1qwoA1 CYS 442 HB3 -2.02 -0.19 0.07 -0.04 2.97 0.79 1qwoA1 PHE 443 H -0.28 0.43 -0.50 -0.55 8.34 7.44 1qwoA1 PHE 443 HA -0.08 0.15 0.66 -0.75 4.62 4.59 1qwoA1 PHE 443 HB2 -0.07 0.10 0.07 -0.04 3.15 3.21 1qwoA1 PHE 443 HB3 -0.05 0.00 0.05 -0.04 3.06 3.02 1qwoA1 PHE 443 HD2 -0.10 0.05 -0.01 -0.04 7.28 7.18 1qwoA1 PHE 443 HE2 -0.09 0.10 0.07 -0.04 7.38 7.42 1qwoA1 PHE 443 HZ -0.02 0.02 -0.04 -0.04 7.32 7.25