============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 11 0.900 1.834 11.263 103.515 -99.200 -91.000 TRP 12 1.040 5.824 8.962 94.549 -99.200 -91.000 TRP6 12 1.020 6.929 6.911 94.146 -99.200 -91.000 PHE 54 1.000 29.505 8.125 83.189 -99.200 -91.000 HIS 60 0.900 18.021 14.837 81.715 -99.200 -91.000 PHE 61 1.000 24.330 16.038 88.059 -99.200 -91.000 HIS 72 0.900 9.047 39.518 90.660 -99.200 -91.000 PHE 79 1.000 -0.358 24.466 89.133 -99.200 -91.000 TYR 81 0.840 -12.323 27.315 92.864 -99.200 -91.000 PHE 82 1.000 -12.465 34.988 88.536 -99.200 -91.000 HIS 86 0.900 -20.411 40.470 93.970 -99.200 -91.000 TYR 91 0.840 -18.462 48.588 85.120 -99.200 -91.000 PHE 97 1.000 -13.600 39.622 84.130 -99.200 -91.000 HIS 99 0.900 -21.873 31.277 83.900 -99.200 -91.000 PHE 110 1.000 1.308 33.434 96.220 -99.200 -91.000 PHE 129 1.000 -1.484 36.788 94.534 -99.200 -91.000 PHE 133 1.000 -7.542 34.929 86.194 -99.200 -91.000 TYR 134 0.840 -3.959 27.337 82.734 -99.200 -91.000 TRP 140 1.040 -6.350 38.459 82.132 -99.200 -91.000 TRP6 140 1.020 -7.904 38.668 83.906 -99.200 -91.000 PHE 150 1.000 8.386 48.385 90.110 -99.200 -91.000 PHE 151 1.000 10.767 50.223 94.472 -99.200 -91.000 PHE 158 1.000 12.026 46.146 85.529 -99.200 -91.000 PHE 161 1.000 14.133 49.310 91.150 -99.200 -91.000 HIS 163 0.900 21.847 46.057 84.814 -99.200 -91.000 HIS 172 0.900 28.032 37.544 92.555 -99.200 -91.000 TRP 180 1.040 20.007 53.518 100.357 -99.200 -91.000 TRP6 180 1.020 17.732 54.020 100.780 -99.200 -91.000 PHE 182 1.000 17.428 53.774 89.704 -99.200 -91.000 TRP 183 1.040 15.068 53.216 95.329 -99.200 -91.000 TRP6 183 1.020 15.188 51.733 97.172 -99.200 -91.000 HIS 191 0.900 2.710 56.401 96.862 -99.200 -91.000 PHE 195 1.000 2.849 49.041 100.215 -99.200 -91.000 PHE 197 1.000 13.793 50.574 103.268 -99.200 -91.000 HIS 206 0.900 4.881 33.237 99.144 -99.200 -91.000 HIS 208 0.900 -1.113 35.033 106.869 -99.200 -91.000 TYR 212 0.840 -2.730 45.974 96.067 -99.200 -91.000 HIS 215 0.900 1.650 48.202 84.822 -99.200 -91.000 PHE 217 1.000 -3.837 45.981 83.520 -99.200 -91.000 TYR 228 0.840 -8.332 54.445 80.054 -99.200 -91.000 PHE 231 1.000 -8.268 43.653 86.281 -99.200 -91.000 HIS 232 0.900 -7.414 47.743 93.765 -99.200 -91.000 TYR 233 0.840 -4.325 39.930 92.607 -99.200 -91.000 HIS 252 0.900 19.232 31.927 111.554 -99.200 -91.000 TYR 257 0.840 7.393 31.481 107.536 -99.200 -91.000 PHE 263 1.000 3.550 20.545 99.530 -99.200 -91.000 TYR 271 0.840 -8.279 23.310 99.911 -99.200 -91.000 TRP 274 1.040 -5.096 36.817 97.912 -99.200 -91.000 TRP6 274 1.020 -4.296 34.594 98.018 -99.200 -91.000 TYR 277 0.840 -13.257 43.573 96.746 -99.200 -91.000 PHE 283 1.000 -11.464 55.497 77.445 -99.200 -91.000 PHE 289 1.000 -6.305 60.424 88.820 -99.200 -91.000 PHE 291 1.000 -1.856 63.406 91.787 -99.200 -91.000 PHE 294 1.000 -3.684 56.620 80.907 -99.200 -91.000 TRP 300 1.040 -6.807 55.225 89.400 -99.200 -91.000 TRP6 300 1.020 -8.314 54.139 87.936 -99.200 -91.000 HIS 302 0.900 -9.134 51.680 98.574 -99.200 -91.000 TYR 305 0.840 -11.752 57.649 90.469 -99.200 -91.000 TYR 322 0.840 9.552 25.099 92.675 -99.200 -91.000 PHE 323 1.000 13.116 22.128 85.476 -99.200 -91.000 PHE 331 1.000 2.488 33.254 85.859 -99.200 -91.000 PHE 353 1.000 10.868 43.374 73.451 -99.200 -91.000 TYR 355 0.840 6.703 40.432 82.257 -99.200 -91.000 HIS 359 0.900 8.019 34.340 79.974 -99.200 -91.000 HIS 361 0.900 18.225 33.899 77.465 -99.200 -91.000 TYR 367 0.840 6.977 31.310 76.074 -99.200 -91.000 TYR 376 0.840 -6.104 23.375 80.552 -99.200 -91.000 TYR 383 0.840 -2.942 30.698 58.534 -99.200 -91.000 TYR 401 0.840 -0.893 29.499 51.235 -99.200 -91.000 TYR 402 0.840 -5.711 34.489 57.022 -99.200 -91.000 PHE 406 1.000 -5.911 25.190 48.557 -99.200 -91.000 HIS 411 0.900 -8.569 38.031 59.371 -99.200 -91.000 HIS 418 0.900 -12.272 51.473 72.957 -99.200 -91.000 HIS 421 0.900 -7.690 61.734 67.750 -99.200 -91.000 PHE 422 1.000 -3.801 56.938 72.124 -99.200 -91.000 PHE 429 1.000 5.811 63.730 74.110 -99.200 -91.000 PHE 443 1.000 2.328 54.593 103.246 -99.200 -91.000 TYR 444 0.840 6.021 61.000 107.560 -99.200 -91.000 HIS 463 0.900 19.385 49.374 102.323 -99.200 -91.000 PHE 470 1.000 27.718 61.143 96.675 -99.200 -91.000 PHE 479 1.000 13.241 59.157 102.550 -99.200 -91.000 HIS 483 0.900 5.565 66.614 107.489 -99.200 -91.000 TYR 486 0.840 9.341 59.939 104.996 -99.200 -91.000 TYR 497 0.840 21.484 53.554 112.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4blcA1 ASN 3 HA 0.01 -0.13 0.20 -0.75 4.76 4.09 4blcA1 ASN 3 HB2 0.04 0.00 0.01 -0.04 2.88 2.90 4blcA1 ASN 3 HB3 0.05 0.02 -0.02 -0.04 2.79 2.80 4blcA1 ASN 3 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 4blcA1 ASN 3 HD22 0.04 0.02 -0.00 -0.04 7.74 7.76 4blcA1 ARG 4 H 0.00 0.02 0.02 -0.55 8.46 7.95 4blcA1 ARG 4 HA 0.02 0.18 0.62 -0.75 4.34 4.40 4blcA1 ARG 4 HB2 -0.00 0.03 0.03 -0.04 1.90 1.92 4blcA1 ARG 4 HB3 0.00 -0.06 0.15 -0.04 1.80 1.85 4blcA1 ARG 4 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 4blcA1 ARG 4 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 4blcA1 ARG 4 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 4blcA1 ARG 4 HD3 -0.02 -0.02 -0.12 -0.04 3.22 3.01 4blcA1 ASP 5 H 0.01 0.06 0.13 -0.55 8.40 8.05 4blcA1 ASP 5 HA 0.05 0.20 0.42 -0.75 4.63 4.55 4blcA1 ASP 5 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 4blcA1 ASP 5 HB3 0.02 0.07 0.13 -0.04 2.70 2.88 4blcA1 PRO 6 HA 0.19 0.11 0.34 -0.51 4.44 4.56 4blcA1 PRO 6 HB2 0.30 -0.03 0.02 -0.04 2.28 2.53 4blcA1 PRO 6 HB3 0.25 0.11 0.02 -0.04 2.02 2.36 4blcA1 PRO 6 HG2 0.13 0.14 0.01 -0.04 2.03 2.28 4blcA1 PRO 6 HG3 0.13 0.12 0.03 -0.04 2.03 2.27 4blcA1 PRO 6 HD2 0.09 0.05 0.19 -0.04 3.68 3.98 4blcA1 PRO 6 HD3 0.08 0.20 0.21 -0.04 3.65 4.10 4blcA1 ALA 7 H 0.04 0.13 -0.17 -0.55 8.40 7.85 4blcA1 ALA 7 HA -0.45 0.09 0.33 -0.75 4.34 3.55 4blcA1 ALA 7 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 4blcA1 SER 8 H -0.04 0.24 -0.43 -0.55 8.46 7.68 4blcA1 SER 8 HA -0.07 0.08 0.51 -0.75 4.49 4.27 4blcA1 SER 8 HB2 -0.02 0.15 0.06 -0.04 3.95 4.10 4blcA1 SER 8 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.83 4blcA1 ASP 9 H -0.03 0.39 -0.22 -0.55 8.40 7.99 4blcA1 ASP 9 HA -0.13 0.08 0.63 -0.75 4.63 4.45 4blcA1 ASP 9 HB2 -0.12 0.13 0.03 -0.04 2.71 2.71 4blcA1 ASP 9 HB3 -0.70 -0.09 0.15 -0.04 2.70 2.02 4blcA1 GLN 10 H -0.05 0.32 -0.57 -0.55 8.47 7.63 4blcA1 GLN 10 HA 0.13 0.08 0.33 -0.75 4.36 4.15 4blcA1 GLN 10 HB2 -0.05 0.19 0.13 -0.04 2.15 2.37 4blcA1 GLN 10 HB3 -0.02 -0.08 0.11 -0.04 2.02 1.99 4blcA1 GLN 10 HG2 0.17 0.00 0.02 -0.04 2.40 2.55 4blcA1 GLN 10 HG3 0.05 0.02 0.02 -0.04 2.39 2.43 4blcA1 GLN 10 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.86 4blcA1 GLN 10 HE22 0.20 0.03 -0.04 -0.04 7.69 7.84 4blcA1 MET 11 H -0.01 0.20 -0.04 -0.55 8.47 8.06 4blcA1 MET 11 HA 0.07 0.09 0.45 -0.75 4.52 4.38 4blcA1 MET 11 HB2 -0.02 0.02 0.05 -0.04 2.15 2.15 4blcA1 MET 11 HB3 -0.01 0.03 0.03 -0.04 2.03 2.03 4blcA1 MET 11 HG2 -0.10 0.02 0.04 -0.04 2.63 2.54 4blcA1 MET 11 HG3 -0.06 0.01 0.06 -0.04 2.56 2.54 4blcA1 MET 11 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 4blcA1 LYS 12 H -0.04 0.13 -0.47 -0.55 8.42 7.49 4blcA1 LYS 12 HA 0.04 0.06 0.47 -0.75 4.32 4.15 4blcA1 LYS 12 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.82 4blcA1 LYS 12 HB3 -0.20 0.08 0.15 -0.04 1.79 1.78 4blcA1 LYS 12 HG2 -0.33 0.06 -0.16 -0.04 1.46 0.99 4blcA1 LYS 12 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.24 4blcA1 LYS 12 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.62 4blcA1 LYS 12 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 4blcA1 LYS 12 HE2 0.08 0.02 -0.05 -0.04 2.99 2.99 4blcA1 LYS 12 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 4blcA1 HIS 13 H -0.07 0.62 0.01 -0.55 8.41 8.43 4blcA1 HIS 13 HA 0.07 0.01 0.45 -0.75 4.63 4.41 4blcA1 HIS 13 HB2 0.13 0.12 0.11 -0.04 3.26 3.58 4blcA1 HIS 13 HB3 0.09 -0.03 0.01 -0.04 3.20 3.23 4blcA1 HIS 13 HD2 0.11 0.00 -0.08 -0.04 6.97 6.96 4blcA1 HIS 13 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 4blcA1 TRP 14 H 0.35 0.44 -0.21 -0.55 7.97 8.00 4blcA1 TRP 14 HA 0.07 0.01 0.34 -0.75 4.62 4.29 4blcA1 TRP 14 HB2 0.06 0.05 0.10 -0.04 3.23 3.40 4blcA1 TRP 14 HB3 0.04 0.07 0.07 -0.04 3.23 3.37 4blcA1 TRP 14 HD1 0.05 -0.00 0.01 -0.04 7.22 7.24 4blcA1 TRP 14 HE1 0.03 -0.03 -0.01 -0.04 10.20 10.15 4blcA1 TRP 14 HE3 0.02 0.07 -0.32 -0.04 7.59 7.32 4blcA1 TRP 14 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.36 4blcA1 TRP 14 HZ3 0.01 0.00 -0.05 -0.04 7.13 7.05 4blcA1 TRP 14 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.09 4blcA1 LYS 15 H 0.33 0.29 -0.48 -0.55 8.42 8.00 4blcA1 LYS 15 HA 0.17 0.03 0.35 -0.75 4.32 4.12 4blcA1 LYS 15 HB2 0.15 0.24 0.25 -0.04 1.87 2.47 4blcA1 LYS 15 HB3 0.09 -0.02 0.04 -0.04 1.79 1.86 4blcA1 LYS 15 HG2 0.33 -0.03 0.05 -0.04 1.46 1.78 4blcA1 LYS 15 HG3 0.14 -0.05 0.07 -0.04 1.46 1.58 4blcA1 LYS 15 HD2 0.11 0.09 -0.00 -0.04 1.69 1.85 4blcA1 LYS 15 HD3 0.14 -0.05 0.01 -0.04 1.68 1.74 4blcA1 LYS 15 HE2 0.07 -0.06 0.01 -0.04 2.99 2.96 4blcA1 LYS 15 HE3 0.07 -0.01 0.02 -0.04 2.99 3.04 4blcA1 GLU 16 H 0.09 0.38 0.02 -0.55 8.60 8.55 4blcA1 GLU 16 HA 0.01 -0.05 0.24 -0.75 4.29 3.74 4blcA1 GLU 16 HB2 0.11 0.05 0.14 -0.04 2.09 2.35 4blcA1 GLU 16 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.92 4blcA1 GLU 16 HG2 0.07 -0.06 0.05 -0.04 2.34 2.36 4blcA1 GLU 16 HG3 0.12 0.27 0.10 -0.04 2.34 2.79 4blcA1 GLN 17 H -0.01 0.83 -0.31 -0.55 8.47 8.43 4blcA1 GLN 17 HA -0.07 -0.12 0.34 -0.75 4.36 3.75 4blcA1 GLN 17 HB2 -0.08 -0.06 0.07 -0.04 2.15 2.05 4blcA1 GLN 17 HB3 -0.32 0.36 0.15 -0.04 2.02 2.17 4blcA1 GLN 17 HG2 -0.28 0.01 -0.30 -0.04 2.40 1.79 4blcA1 GLN 17 HG3 -0.13 -0.09 -0.01 -0.04 2.39 2.11 4blcA1 GLN 17 HE21 -0.35 -0.09 0.01 -0.04 6.97 6.50 4blcA1 GLN 17 HE22 -0.99 0.28 0.10 -0.04 7.69 7.04 4blcA1 ARG 18 H -0.32 0.62 -0.17 -0.55 8.46 8.04 4blcA1 ARG 18 HA -0.16 -0.01 0.84 -0.75 4.34 4.25 4blcA1 ARG 18 HB2 -0.23 -0.04 0.12 -0.04 1.90 1.71 4blcA1 ARG 18 HB3 -0.29 -0.10 0.05 -0.04 1.80 1.41 4blcA1 ARG 18 HG2 -0.96 -0.11 0.06 -0.04 1.67 0.61 4blcA1 ARG 18 HG3 -0.59 0.44 0.23 -0.04 1.67 1.71 4blcA1 ARG 18 HD2 -1.30 -0.09 -0.01 -0.04 3.22 1.78 4blcA1 ARG 18 HD3 -0.32 0.07 0.05 -0.04 3.22 2.99 4blcA1 ALA 19 H -0.08 0.23 -0.11 -0.55 8.40 7.89 4blcA1 ALA 19 HA -0.04 0.07 0.28 -0.75 4.34 3.90 4blcA1 ALA 19 HB3 -0.03 -0.04 0.17 -0.04 1.41 1.47 4blcA1 ALA 20 H -0.03 0.02 0.08 -0.55 8.40 7.93 4blcA1 ALA 20 HA -0.02 0.07 0.42 -0.75 4.34 4.06 4blcA1 ALA 20 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.38 4blcA1 GLN 21 H -0.05 -0.07 -0.32 -0.55 8.47 7.49 4blcA1 GLN 21 HA -0.03 -0.12 0.29 -0.75 4.36 3.74 4blcA1 GLN 21 HB2 -0.08 -0.11 -0.04 -0.04 2.15 1.88 4blcA1 GLN 21 HB3 -0.09 0.17 -0.12 -0.04 2.02 1.94 4blcA1 GLN 21 HG2 -0.06 0.05 -0.08 -0.04 2.40 2.26 4blcA1 GLN 21 HG3 -0.04 -0.07 0.06 -0.04 2.39 2.30 4blcA1 GLN 21 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 4blcA1 GLN 21 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 4blcA1 LYS 22 H -0.01 -0.01 0.15 -0.55 8.42 7.99 4blcA1 LYS 22 HA 0.01 0.29 0.94 -0.75 4.32 4.80 4blcA1 LYS 22 HB2 -0.00 -0.11 0.12 -0.04 1.87 1.83 4blcA1 LYS 22 HB3 0.01 0.06 -0.03 -0.04 1.79 1.79 4blcA1 LYS 22 HG2 0.00 -0.10 0.03 -0.04 1.46 1.35 4blcA1 LYS 22 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 4blcA1 LYS 22 HD2 0.01 0.01 0.07 -0.04 1.69 1.73 4blcA1 LYS 22 HD3 -0.00 0.20 -0.26 -0.04 1.68 1.59 4blcA1 LYS 22 HE2 0.00 -0.11 0.00 -0.04 2.99 2.84 4blcA1 LYS 22 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 4blcA1 PRO 23 HA 0.07 -0.01 0.39 -0.51 4.44 4.39 4blcA1 PRO 23 HB2 0.04 -0.01 0.02 -0.04 2.28 2.28 4blcA1 PRO 23 HB3 0.07 0.01 0.10 -0.04 2.02 2.15 4blcA1 PRO 23 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 4blcA1 PRO 23 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 4blcA1 PRO 23 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 4blcA1 PRO 23 HD3 0.03 0.27 0.28 -0.04 3.65 4.19 4blcA1 ASP 24 H 0.07 0.06 0.16 -0.55 8.40 8.15 4blcA1 ASP 24 HA 0.03 0.10 0.60 -0.75 4.63 4.60 4blcA1 ASP 24 HB2 0.05 -0.01 0.00 -0.04 2.71 2.71 4blcA1 ASP 24 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 4blcA1 VAL 25 H 0.02 0.09 0.13 -0.55 8.24 7.93 4blcA1 VAL 25 HA 0.01 0.07 0.50 -0.75 4.13 3.96 4blcA1 VAL 25 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 4blcA1 VAL 25 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 4blcA1 VAL 25 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 4blcA1 LEU 26 H 0.01 0.12 0.19 -0.55 8.37 8.14 4blcA1 LEU 26 HA 0.00 0.09 0.48 -0.75 4.35 4.17 4blcA1 LEU 26 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 4blcA1 LEU 26 HB3 0.00 -0.06 0.14 -0.04 1.64 1.67 4blcA1 LEU 26 HG -0.00 -0.07 -0.08 -0.04 1.64 1.44 4blcA1 LEU 26 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 4blcA1 LEU 26 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 4blcA1 THR 27 H -0.01 0.20 0.18 -0.55 8.28 8.11 4blcA1 THR 27 HA -0.00 0.16 0.97 -0.75 4.39 4.77 4blcA1 THR 27 HB -0.00 -0.10 -0.53 -0.04 4.32 3.65 4blcA1 THR 27 HG23 0.00 0.04 -0.28 -0.04 1.22 0.94 4blcA1 THR 28 H -0.01 0.56 0.08 -0.55 8.28 8.37 4blcA1 THR 28 HA -0.02 0.15 0.57 -0.75 4.39 4.34 4blcA1 THR 28 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 4blcA1 THR 28 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 4blcA1 GLY 29 H -0.03 0.17 0.12 -0.55 8.43 8.14 4blcA1 GLY 29 HA2 -0.05 0.15 0.41 -0.51 4.01 4.01 4blcA1 GLY 29 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 4blcA1 GLY 30 H -0.01 -0.04 -0.31 -0.55 8.43 7.53 4blcA1 GLY 30 HA2 -0.00 0.20 0.48 -0.51 4.01 4.17 4blcA1 GLY 30 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 4blcA1 GLY 31 H -0.01 0.55 -0.61 -0.55 8.43 7.81 4blcA1 GLY 31 HA2 -0.01 0.07 0.21 -0.51 4.01 3.78 4blcA1 GLY 31 HA3 -0.00 0.13 0.45 -0.51 4.01 4.08 4blcA1 ASN 32 H -0.00 -0.08 -0.58 -0.55 8.53 7.32 4blcA1 ASN 32 HA 0.00 0.16 0.44 -0.75 4.76 4.61 4blcA1 ASN 32 HB2 0.00 -0.18 0.05 -0.04 2.88 2.71 4blcA1 ASN 32 HB3 0.00 0.10 -0.04 -0.04 2.79 2.81 4blcA1 ASN 32 HD21 0.00 0.04 -0.02 -0.04 7.03 7.02 4blcA1 ASN 32 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.60 4blcA1 PRO 33 HA 0.00 0.22 0.48 -0.51 4.44 4.63 4blcA1 PRO 33 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.17 4blcA1 PRO 33 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 4blcA1 PRO 33 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 4blcA1 PRO 33 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 4blcA1 PRO 33 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 4blcA1 PRO 33 HD3 0.00 0.22 0.33 -0.04 3.65 4.16 4blcA1 VAL 34 H 0.00 0.78 0.29 -0.55 8.24 8.76 4blcA1 VAL 34 HA 0.01 0.10 0.82 -0.75 4.13 4.30 4blcA1 VAL 34 HB 0.00 -0.01 -0.12 -0.04 2.12 1.95 4blcA1 VAL 34 HG13 0.01 -0.06 -0.17 -0.04 0.97 0.72 4blcA1 VAL 34 HG23 0.00 0.07 -0.33 -0.04 0.95 0.65 4blcA1 GLY 35 H 0.01 0.09 0.12 -0.55 8.43 8.10 4blcA1 GLY 35 HA2 0.00 0.14 0.49 -0.51 4.01 4.14 4blcA1 GLY 35 HA3 0.01 0.01 0.33 -0.51 4.01 3.84 4blcA1 ASP 36 H 0.01 0.11 -0.03 -0.55 8.40 7.94 4blcA1 ASP 36 HA 0.00 0.18 0.70 -0.75 4.63 4.76 4blcA1 ASP 36 HB2 0.00 0.14 -0.06 -0.04 2.71 2.75 4blcA1 ASP 36 HB3 0.00 -0.00 0.09 -0.04 2.70 2.74 4blcA1 LYS 37 H 0.00 0.25 0.01 -0.55 8.42 8.14 4blcA1 LYS 37 HA 0.02 0.14 0.58 -0.75 4.32 4.31 4blcA1 LYS 37 HB2 0.00 0.01 0.03 -0.04 1.87 1.86 4blcA1 LYS 37 HB3 -0.00 0.06 0.00 -0.04 1.79 1.81 4blcA1 LYS 37 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 4blcA1 LYS 37 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.36 4blcA1 LYS 37 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 4blcA1 LYS 37 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 4blcA1 LYS 37 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 4blcA1 LYS 37 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 4blcA1 LEU 38 H 0.00 0.01 -0.38 -0.55 8.37 7.46 4blcA1 LEU 38 HA -0.00 0.27 0.90 -0.75 4.35 4.77 4blcA1 LEU 38 HB2 -0.01 -0.00 -0.01 -0.04 1.64 1.58 4blcA1 LEU 38 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 4blcA1 LEU 38 HG -0.00 -0.19 -0.18 -0.04 1.64 1.23 4blcA1 LEU 38 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 4blcA1 LEU 38 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.79 4blcA1 ASN 39 H 0.00 0.19 -0.13 -0.55 8.53 8.05 4blcA1 ASN 39 HA -0.02 0.22 1.04 -0.75 4.76 5.26 4blcA1 ASN 39 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.79 4blcA1 ASN 39 HB3 -0.02 0.10 -0.04 -0.04 2.79 2.79 4blcA1 ASN 39 HD21 -0.01 0.04 -0.12 -0.04 7.03 6.90 4blcA1 ASN 39 HD22 -0.00 -0.08 -0.11 -0.04 7.74 7.51 4blcA1 SER 40 H -0.04 0.18 0.11 -0.55 8.46 8.16 4blcA1 SER 40 HA -0.03 0.04 0.63 -0.75 4.49 4.37 4blcA1 SER 40 HB2 -0.10 0.04 0.10 -0.04 3.95 3.94 4blcA1 SER 40 HB3 -0.12 0.04 -0.12 -0.04 3.93 3.69 4blcA1 LEU 41 H -0.03 0.07 0.18 -0.55 8.37 8.05 4blcA1 LEU 41 HA -0.02 0.12 0.57 -0.75 4.35 4.27 4blcA1 LEU 41 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 4blcA1 LEU 41 HB3 -0.00 -0.09 0.24 -0.04 1.64 1.75 4blcA1 LEU 41 HG -0.01 0.10 -0.14 -0.04 1.64 1.55 4blcA1 LEU 41 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 4blcA1 LEU 41 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 4blcA1 THR 42 H -0.03 0.27 0.22 -0.55 8.28 8.20 4blcA1 THR 42 HA -0.03 0.16 0.96 -0.75 4.39 4.73 4blcA1 THR 42 HB -0.03 0.13 -0.25 -0.04 4.32 4.13 4blcA1 THR 42 HG23 -0.06 -0.04 -0.46 -0.04 1.22 0.62 4blcA1 VAL 43 H -0.02 0.35 0.04 -0.55 8.24 8.06 4blcA1 VAL 43 HA -0.01 0.02 0.61 -0.75 4.13 3.99 4blcA1 VAL 43 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 4blcA1 VAL 43 HG13 -0.01 0.02 0.14 -0.04 0.97 1.07 4blcA1 VAL 43 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 4blcA1 GLY 44 H -0.01 0.14 0.15 -0.55 8.43 8.16 4blcA1 GLY 44 HA2 -0.01 0.05 0.39 -0.51 4.01 3.92 4blcA1 GLY 44 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 4blcA1 PRO 45 HA -0.02 0.10 0.37 -0.51 4.44 4.38 4blcA1 PRO 45 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 4blcA1 PRO 45 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 4blcA1 PRO 45 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 4blcA1 PRO 45 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 4blcA1 PRO 45 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 4blcA1 PRO 45 HD3 -0.01 0.13 0.17 -0.04 3.65 3.89 4blcA1 ARG 46 H -0.01 0.05 -0.51 -0.55 8.46 7.43 4blcA1 ARG 46 HA -0.02 0.21 0.77 -0.75 4.34 4.55 4blcA1 ARG 46 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.86 4blcA1 ARG 46 HB3 -0.01 0.00 0.15 -0.04 1.80 1.89 4blcA1 ARG 46 HG2 -0.01 0.16 -0.25 -0.04 1.67 1.52 4blcA1 ARG 46 HG3 -0.01 -0.09 -0.24 -0.04 1.67 1.28 4blcA1 ARG 46 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 4blcA1 ARG 46 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 4blcA1 GLY 47 H -0.02 0.45 -0.28 -0.55 8.43 8.03 4blcA1 GLY 47 HA2 -0.02 0.06 0.81 -0.51 4.01 4.35 4blcA1 GLY 47 HA3 -0.02 0.69 0.46 -0.51 4.01 4.64 4blcA1 PRO 48 HA -0.03 0.08 0.42 -0.51 4.44 4.39 4blcA1 PRO 48 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 4blcA1 PRO 48 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 4blcA1 PRO 48 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 4blcA1 PRO 48 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 4blcA1 PRO 48 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 4blcA1 PRO 48 HD3 -0.02 0.16 0.28 -0.04 3.65 4.04 4blcA1 LEU 49 H -0.05 0.11 0.15 -0.55 8.37 8.03 4blcA1 LEU 49 HA -0.07 0.18 0.63 -0.75 4.35 4.34 4blcA1 LEU 49 HB2 -0.11 -0.00 0.12 -0.04 1.64 1.61 4blcA1 LEU 49 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.43 4blcA1 LEU 49 HG -0.22 0.03 -0.04 -0.04 1.64 1.37 4blcA1 LEU 49 HD13 -0.51 -0.00 -0.05 -0.04 0.93 0.33 4blcA1 LEU 49 HD23 -0.16 0.03 0.01 -0.04 0.89 0.73 4blcA1 LEU 50 H -0.04 0.43 0.28 -0.55 8.37 8.49 4blcA1 LEU 50 HA -0.00 0.16 0.84 -0.75 4.35 4.59 4blcA1 LEU 50 HB2 -0.01 0.17 0.18 -0.04 1.64 1.94 4blcA1 LEU 50 HB3 0.01 -0.22 0.03 -0.04 1.64 1.41 4blcA1 LEU 50 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 4blcA1 LEU 50 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 4blcA1 LEU 50 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.76 4blcA1 VAL 51 H 0.02 0.26 0.18 -0.55 8.24 8.15 4blcA1 VAL 51 HA 0.06 0.12 0.34 -0.75 4.13 3.90 4blcA1 VAL 51 HB 0.04 0.05 0.10 -0.04 2.12 2.27 4blcA1 VAL 51 HG13 0.02 0.02 0.09 -0.04 0.97 1.06 4blcA1 VAL 51 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 4blcA1 GLN 52 H 0.02 -0.04 -0.62 -0.55 8.47 7.28 4blcA1 GLN 52 HA 0.03 0.12 0.40 -0.75 4.36 4.15 4blcA1 GLN 52 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 4blcA1 GLN 52 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 4blcA1 GLN 52 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 4blcA1 GLN 52 HG3 0.01 0.02 0.10 -0.04 2.39 2.48 4blcA1 GLN 52 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 4blcA1 GLN 52 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 4blcA1 ASP 53 H 0.05 0.76 -0.43 -0.55 8.40 8.22 4blcA1 ASP 53 HA 0.05 0.08 0.71 -0.75 4.63 4.71 4blcA1 ASP 53 HB2 0.02 0.06 0.24 -0.04 2.71 2.98 4blcA1 ASP 53 HB3 0.08 0.14 0.28 -0.04 2.70 3.16 4blcA1 VAL 54 H 0.05 0.47 -0.05 -0.55 8.24 8.16 4blcA1 VAL 54 HA 0.05 0.12 0.31 -0.75 4.13 3.86 4blcA1 VAL 54 HB 0.02 -0.00 0.00 -0.04 2.12 2.10 4blcA1 VAL 54 HG13 0.03 0.04 0.01 -0.04 0.97 1.00 4blcA1 VAL 54 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 4blcA1 VAL 55 H 0.05 0.10 -0.19 -0.55 8.24 7.66 4blcA1 VAL 55 HA 0.02 0.06 0.36 -0.75 4.13 3.82 4blcA1 VAL 55 HB 0.06 -0.06 0.09 -0.04 2.12 2.17 4blcA1 VAL 55 HG13 0.03 0.03 -0.16 -0.04 0.97 0.83 4blcA1 VAL 55 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 4blcA1 PHE 56 H 0.19 0.09 -0.14 -0.55 8.34 7.93 4blcA1 PHE 56 HA -0.01 0.06 0.35 -0.75 4.62 4.27 4blcA1 PHE 56 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.20 4blcA1 PHE 56 HB3 -0.00 0.14 0.18 -0.04 3.06 3.34 4blcA1 PHE 56 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 4blcA1 PHE 56 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.31 4blcA1 PHE 56 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 4blcA1 THR 57 H 0.15 0.43 -0.11 -0.55 8.28 8.20 4blcA1 THR 57 HA -0.52 -0.03 0.30 -0.75 4.39 3.39 4blcA1 THR 57 HB 0.01 0.04 0.06 -0.04 4.32 4.39 4blcA1 THR 57 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.13 4blcA1 ASP 58 H -0.06 0.66 -0.32 -0.55 8.40 8.13 4blcA1 ASP 58 HA -0.03 0.00 0.47 -0.75 4.63 4.31 4blcA1 ASP 58 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 4blcA1 ASP 58 HB3 -0.03 0.14 0.29 -0.04 2.70 3.06 4blcA1 GLU 59 H -0.09 0.57 0.10 -0.55 8.60 8.63 4blcA1 GLU 59 HA -0.01 0.03 0.51 -0.75 4.29 4.06 4blcA1 GLU 59 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 4blcA1 GLU 59 HB3 -0.10 0.01 0.18 -0.04 1.99 2.04 4blcA1 GLU 59 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.20 4blcA1 GLU 59 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 4blcA1 MET 60 H -0.36 0.65 0.10 -0.55 8.47 8.31 4blcA1 MET 60 HA -0.03 -0.01 0.35 -0.75 4.52 4.08 4blcA1 MET 60 HB2 -1.00 0.04 0.03 -0.04 2.15 1.18 4blcA1 MET 60 HB3 -0.44 0.05 -0.04 -0.04 2.03 1.55 4blcA1 MET 60 HG2 -0.05 -0.03 -0.03 -0.04 2.63 2.48 4blcA1 MET 60 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.46 4blcA1 MET 60 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.09 4blcA1 ALA 61 H -0.13 0.45 -0.36 -0.55 8.40 7.82 4blcA1 ALA 61 HA -0.04 0.01 0.39 -0.75 4.34 3.95 4blcA1 ALA 61 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 4blcA1 HIS 62 H 0.08 0.38 -0.24 -0.55 8.41 8.08 4blcA1 HIS 62 HA -0.04 0.10 0.52 -0.75 4.63 4.46 4blcA1 HIS 62 HB2 -0.03 0.04 0.17 -0.04 3.26 3.40 4blcA1 HIS 62 HB3 -0.00 0.01 0.15 -0.04 3.20 3.31 4blcA1 HIS 62 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.88 4blcA1 HIS 62 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.58 4blcA1 PHE 63 H 0.20 0.62 0.09 -0.55 8.34 8.70 4blcA1 PHE 63 HA -0.01 -0.01 0.40 -0.75 4.62 4.25 4blcA1 PHE 63 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.13 4blcA1 PHE 63 HB3 -0.04 0.07 0.14 -0.04 3.06 3.19 4blcA1 PHE 63 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 4blcA1 PHE 63 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 4blcA1 PHE 63 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 4blcA1 ASP 64 H 0.02 0.57 -0.35 -0.55 8.40 8.10 4blcA1 ASP 64 HA -0.25 -0.04 0.33 -0.75 4.63 3.92 4blcA1 ASP 64 HB2 -0.05 0.18 0.09 -0.04 2.71 2.88 4blcA1 ASP 64 HB3 -0.06 -0.07 0.09 -0.04 2.70 2.62 4blcA1 ARG 65 H -0.24 0.58 -0.54 -0.55 8.46 7.71 4blcA1 ARG 65 HA -0.16 0.16 0.94 -0.75 4.34 4.53 4blcA1 ARG 65 HB2 -0.24 -0.00 0.09 -0.04 1.90 1.70 4blcA1 ARG 65 HB3 -0.13 -0.02 0.16 -0.04 1.80 1.78 4blcA1 ARG 65 HG2 -0.09 -0.02 -0.17 -0.04 1.67 1.34 4blcA1 ARG 65 HG3 -0.13 0.25 -0.10 -0.04 1.67 1.66 4blcA1 ARG 65 HD2 -0.09 0.00 -0.02 -0.04 3.22 3.07 4blcA1 ARG 65 HD3 -0.09 -0.03 0.01 -0.04 3.22 3.07 4blcA1 GLU 66 H -0.30 0.38 0.02 -0.55 8.60 8.15 4blcA1 GLU 66 HA -0.27 0.04 0.41 -0.75 4.29 3.71 4blcA1 GLU 66 HB2 -0.30 0.09 0.19 -0.04 2.09 2.03 4blcA1 GLU 66 HB3 -0.22 -0.07 -0.02 -0.04 1.99 1.64 4blcA1 GLU 66 HG2 -0.12 -0.06 0.04 -0.04 2.34 2.16 4blcA1 GLU 66 HG3 -0.10 0.11 0.03 -0.04 2.34 2.33 4blcA1 ARG 67 H -0.15 0.04 -0.24 -0.55 8.46 7.55 4blcA1 ARG 67 HA 0.02 0.10 0.73 -0.75 4.34 4.44 4blcA1 ARG 67 HB2 -0.06 -0.00 -0.02 -0.04 1.90 1.78 4blcA1 ARG 67 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.79 4blcA1 ARG 67 HG2 -0.14 -0.09 -0.02 -0.04 1.67 1.38 4blcA1 ARG 67 HG3 -0.09 -0.01 -0.01 -0.04 1.67 1.51 4blcA1 ARG 67 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 4blcA1 ARG 67 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 4blcA1 ILE 68 H 0.12 0.11 0.18 -0.55 8.25 8.10 4blcA1 ILE 68 HA -0.01 0.19 0.84 -0.75 4.18 4.46 4blcA1 ILE 68 HB -0.01 0.27 0.17 -0.04 1.89 2.28 4blcA1 ILE 68 HG12 0.19 -0.15 0.03 -0.04 1.49 1.52 4blcA1 ILE 68 HG13 0.04 0.04 -0.31 -0.04 1.21 0.94 4blcA1 ILE 68 HG23 0.14 -0.00 -0.09 -0.04 0.93 0.93 4blcA1 ILE 68 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.67 4blcA1 PRO 69 HA 0.01 -0.08 0.45 -0.51 4.44 4.30 4blcA1 PRO 69 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 4blcA1 PRO 69 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 4blcA1 PRO 69 HG2 -0.32 0.09 0.06 -0.04 2.03 1.81 4blcA1 PRO 69 HG3 -0.08 -0.05 0.07 -0.04 2.03 1.94 4blcA1 PRO 69 HD2 -0.11 0.40 0.31 -0.04 3.68 4.24 4blcA1 PRO 69 HD3 -0.08 0.10 0.26 -0.04 3.65 3.89 4blcA1 GLU 70 H 0.03 -0.02 0.17 -0.55 8.60 8.23 4blcA1 GLU 70 HA 0.03 0.13 0.53 -0.75 4.29 4.23 4blcA1 GLU 70 HB2 0.05 -0.00 0.13 -0.04 2.09 2.22 4blcA1 GLU 70 HB3 0.03 -0.07 0.15 -0.04 1.99 2.06 4blcA1 GLU 70 HG2 0.03 0.04 -0.35 -0.04 2.34 2.01 4blcA1 GLU 70 HG3 0.04 0.08 -0.14 -0.04 2.34 2.28 4blcA1 ARG 71 H 0.04 0.14 0.09 -0.55 8.46 8.17 4blcA1 ARG 71 HA 0.03 0.04 0.33 -0.75 4.34 3.99 4blcA1 ARG 71 HB2 0.07 -0.06 -0.22 -0.04 1.90 1.65 4blcA1 ARG 71 HB3 0.06 0.11 -0.15 -0.04 1.80 1.78 4blcA1 ARG 71 HG2 0.05 -0.04 0.00 -0.04 1.67 1.64 4blcA1 ARG 71 HG3 0.03 0.02 0.04 -0.04 1.67 1.73 4blcA1 ARG 71 HD2 0.07 -0.01 0.00 -0.04 3.22 3.24 4blcA1 ARG 71 HD3 0.10 0.12 -0.07 -0.04 3.22 3.33 4blcA1 VAL 72 H 0.01 0.11 0.12 -0.55 8.24 7.93 4blcA1 VAL 72 HA 0.02 0.07 0.35 -0.75 4.13 3.81 4blcA1 VAL 72 HB -0.01 0.03 0.12 -0.04 2.12 2.22 4blcA1 VAL 72 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 4blcA1 VAL 72 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 4blcA1 VAL 73 H 0.06 0.25 -0.26 -0.55 8.24 7.74 4blcA1 VAL 73 HA 0.04 0.22 0.58 -0.75 4.13 4.21 4blcA1 VAL 73 HB 0.32 0.00 -0.09 -0.04 2.12 2.31 4blcA1 VAL 73 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 4blcA1 VAL 73 HG23 0.20 -0.03 -0.17 -0.04 0.95 0.91 4blcA1 HIS 74 H -0.01 0.76 0.22 -0.55 8.41 8.83 4blcA1 HIS 74 HA 0.05 0.32 0.30 -0.75 4.63 4.55 4blcA1 HIS 74 HB2 0.05 0.27 0.13 -0.04 3.26 3.68 4blcA1 HIS 74 HB3 0.05 -0.04 0.12 -0.04 3.20 3.29 4blcA1 HIS 74 HD2 0.11 -0.09 -0.33 -0.04 6.97 6.62 4blcA1 HIS 74 HE1 0.11 -0.07 -0.19 -0.04 7.75 7.55 4blcA1 ALA 75 H 0.05 0.19 -0.24 -0.55 8.40 7.85 4blcA1 ALA 75 HA 0.08 0.05 0.34 -0.75 4.34 4.05 4blcA1 ALA 75 HB3 0.04 0.10 -0.08 -0.04 1.41 1.44 4blcA1 LYS 76 H 0.06 0.08 -0.30 -0.55 8.42 7.71 4blcA1 LYS 76 HA 0.10 0.15 0.75 -0.75 4.32 4.56 4blcA1 LYS 76 HB2 0.05 0.25 -0.18 -0.04 1.87 1.94 4blcA1 LYS 76 HB3 0.05 -0.17 -0.02 -0.04 1.79 1.62 4blcA1 LYS 76 HG2 0.06 -0.05 -0.31 -0.04 1.46 1.12 4blcA1 LYS 76 HG3 0.09 -0.05 -0.36 -0.04 1.46 1.10 4blcA1 LYS 76 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 4blcA1 LYS 76 HD3 0.04 0.34 -0.26 -0.04 1.68 1.75 4blcA1 LYS 76 HE2 0.06 -0.07 -0.04 -0.04 2.99 2.90 4blcA1 LYS 76 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 4blcA1 GLY 77 H 0.17 0.26 0.14 -0.55 8.43 8.45 4blcA1 GLY 77 HA2 0.13 0.00 0.73 -0.51 4.01 4.37 4blcA1 GLY 77 HA3 0.11 0.24 0.35 -0.51 4.01 4.20 4blcA1 ALA 78 H 0.07 0.59 0.30 -0.55 8.40 8.81 4blcA1 ALA 78 HA 0.35 0.12 0.79 -0.75 4.34 4.84 4blcA1 ALA 78 HB3 0.22 -0.02 -0.05 -0.04 1.41 1.52 4blcA1 GLY 79 H 0.18 0.16 0.22 -0.55 8.43 8.44 4blcA1 GLY 79 HA2 -0.10 0.23 1.12 -0.51 4.01 4.74 4blcA1 GLY 79 HA3 -0.14 0.08 0.40 -0.51 4.01 3.84 4blcA1 ALA 80 H -0.33 0.62 0.38 -0.55 8.40 8.53 4blcA1 ALA 80 HA -0.11 0.10 0.61 -0.75 4.34 4.18 4blcA1 ALA 80 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 4blcA1 PHE 81 H 0.16 0.69 0.36 -0.55 8.34 9.00 4blcA1 PHE 81 HA -0.00 0.19 1.09 -0.75 4.62 5.15 4blcA1 PHE 81 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 4blcA1 PHE 81 HB3 0.01 0.12 0.20 -0.04 3.06 3.34 4blcA1 PHE 81 HD2 0.02 0.11 -0.09 -0.04 7.28 7.29 4blcA1 PHE 81 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.23 4blcA1 PHE 81 HZ -0.04 0.09 -0.02 -0.04 7.32 7.31 4blcA1 GLY 82 H 0.13 0.52 0.25 -0.55 8.43 8.79 4blcA1 GLY 82 HA2 0.07 -0.07 0.68 -0.51 4.01 4.17 4blcA1 GLY 82 HA3 -0.02 0.38 0.75 -0.51 4.01 4.61 4blcA1 TYR 83 H -0.28 0.54 0.43 -0.55 8.29 8.43 4blcA1 TYR 83 HA 0.10 0.20 0.91 -0.75 4.56 5.02 4blcA1 TYR 83 HB2 0.07 -0.01 -0.04 -0.04 3.06 3.04 4blcA1 TYR 83 HB3 0.05 0.03 -0.25 -0.04 2.98 2.78 4blcA1 TYR 83 HD2 0.01 -0.01 -0.37 -0.04 7.15 6.75 4blcA1 TYR 83 HE2 0.00 -0.00 -0.12 -0.04 6.85 6.69 4blcA1 PHE 84 H 0.41 0.60 0.35 -0.55 8.34 9.14 4blcA1 PHE 84 HA 0.14 0.39 1.23 -0.75 4.62 5.62 4blcA1 PHE 84 HB2 0.21 -0.03 -0.04 -0.04 3.15 3.24 4blcA1 PHE 84 HB3 0.35 0.03 0.14 -0.04 3.06 3.54 4blcA1 PHE 84 HD2 0.23 0.01 -0.20 -0.04 7.28 7.28 4blcA1 PHE 84 HE2 0.19 0.00 -0.24 -0.04 7.38 7.29 4blcA1 PHE 84 HZ 0.31 -0.04 -0.26 -0.04 7.32 7.29 4blcA1 GLU 85 H -0.14 0.56 0.33 -0.55 8.60 8.82 4blcA1 GLU 85 HA -0.25 0.44 1.01 -0.75 4.29 4.74 4blcA1 GLU 85 HB2 0.24 -0.02 -0.09 -0.04 2.09 2.18 4blcA1 GLU 85 HB3 0.03 -0.09 0.03 -0.04 1.99 1.91 4blcA1 GLU 85 HG2 -0.06 0.05 -0.20 -0.04 2.34 2.09 4blcA1 GLU 85 HG3 -0.08 0.04 -0.33 -0.04 2.34 1.94 4blcA1 VAL 86 H -0.29 0.58 0.29 -0.55 8.24 8.28 4blcA1 VAL 86 HA -0.15 0.10 0.69 -0.75 4.13 4.02 4blcA1 VAL 86 HB -0.12 -0.18 0.29 -0.04 2.12 2.08 4blcA1 VAL 86 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.82 4blcA1 VAL 86 HG23 0.09 0.02 0.08 -0.04 0.95 1.11 4blcA1 THR 87 H 0.08 0.58 0.53 -0.55 8.28 8.92 4blcA1 THR 87 HA 0.01 0.15 1.03 -0.75 4.39 4.83 4blcA1 THR 87 HB 0.08 -0.01 0.09 -0.04 4.32 4.44 4blcA1 THR 87 HG23 0.04 0.02 -0.18 -0.04 1.22 1.07 4blcA1 HIS 88 H 0.15 0.38 0.25 -0.55 8.41 8.64 4blcA1 HIS 88 HA 0.03 0.08 0.73 -0.75 4.63 4.71 4blcA1 HIS 88 HB2 0.01 0.06 -0.23 -0.04 3.26 3.06 4blcA1 HIS 88 HB3 0.03 0.06 -0.06 -0.04 3.20 3.18 4blcA1 HIS 88 HD2 0.03 -0.02 0.03 -0.04 6.97 6.97 4blcA1 HIS 88 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 4blcA1 ASP 89 H 0.06 0.15 0.13 -0.55 8.40 8.20 4blcA1 ASP 89 HA 0.09 0.14 0.73 -0.75 4.63 4.83 4blcA1 ASP 89 HB2 0.04 0.01 0.12 -0.04 2.71 2.85 4blcA1 ASP 89 HB3 0.05 0.02 0.19 -0.04 2.70 2.92 4blcA1 ILE 90 H 0.09 0.28 0.21 -0.55 8.25 8.29 4blcA1 ILE 90 HA 0.19 0.20 0.81 -0.75 4.18 4.63 4blcA1 ILE 90 HB 0.12 -0.05 0.12 -0.04 1.89 2.05 4blcA1 ILE 90 HG12 -0.10 0.11 0.01 -0.04 1.49 1.47 4blcA1 ILE 90 HG13 -0.09 -0.02 -0.24 -0.04 1.21 0.82 4blcA1 ILE 90 HG23 0.05 0.03 -0.22 -0.04 0.93 0.74 4blcA1 ILE 90 HD13 -0.73 -0.00 -0.08 -0.04 0.88 0.03 4blcA1 THR 91 H 0.08 0.10 0.03 -0.55 8.28 7.94 4blcA1 THR 91 HA 0.11 0.33 0.44 -0.75 4.39 4.52 4blcA1 THR 91 HB 0.06 0.06 0.09 -0.04 4.32 4.49 4blcA1 THR 91 HG23 0.10 0.01 0.01 -0.04 1.22 1.31 4blcA1 ARG 92 H -0.04 0.07 -0.48 -0.55 8.46 7.45 4blcA1 ARG 92 HA -0.09 0.06 0.42 -0.75 4.34 3.97 4blcA1 ARG 92 HB2 -0.18 -0.01 0.07 -0.04 1.90 1.74 4blcA1 ARG 92 HB3 -0.14 0.00 0.01 -0.04 1.80 1.62 4blcA1 ARG 92 HG2 -0.96 0.04 -0.28 -0.04 1.67 0.43 4blcA1 ARG 92 HG3 -0.66 -0.00 -0.19 -0.04 1.67 0.78 4blcA1 ARG 92 HD2 -0.31 -0.01 -0.06 -0.04 3.22 2.81 4blcA1 ARG 92 HD3 -0.17 -0.03 -0.03 -0.04 3.22 2.95 4blcA1 TYR 93 H 0.06 0.43 -0.43 -0.55 8.29 7.79 4blcA1 TYR 93 HA -0.00 0.15 0.75 -0.75 4.56 4.70 4blcA1 TYR 93 HB2 -0.04 0.16 0.07 -0.04 3.06 3.21 4blcA1 TYR 93 HB3 -0.01 -0.03 -0.10 -0.04 2.98 2.79 4blcA1 TYR 93 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 4blcA1 TYR 93 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 4blcA1 SER 94 H 0.13 0.28 0.08 -0.55 8.46 8.41 4blcA1 SER 94 HA 0.07 0.32 0.67 -0.75 4.49 4.79 4blcA1 SER 94 HB2 0.12 0.05 -0.02 -0.04 3.95 4.06 4blcA1 SER 94 HB3 0.20 -0.03 0.00 -0.04 3.93 4.06 4blcA1 LYS 95 H 0.03 0.54 0.34 -0.55 8.42 8.78 4blcA1 LYS 95 HA 0.05 0.15 0.75 -0.75 4.32 4.52 4blcA1 LYS 95 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 4blcA1 LYS 95 HB3 0.01 -0.18 -0.04 -0.04 1.79 1.55 4blcA1 LYS 95 HG2 0.01 0.47 0.12 -0.04 1.46 2.01 4blcA1 LYS 95 HG3 -0.01 0.03 -0.18 -0.04 1.46 1.25 4blcA1 LYS 95 HD2 0.00 -0.08 -0.18 -0.04 1.69 1.39 4blcA1 LYS 95 HD3 0.01 0.21 -0.39 -0.04 1.68 1.47 4blcA1 LYS 95 HE2 -0.02 -0.09 -0.37 -0.04 2.99 2.48 4blcA1 LYS 95 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 4blcA1 ALA 96 H 0.04 0.02 -0.17 -0.55 8.40 7.74 4blcA1 ALA 96 HA -0.18 0.33 0.45 -0.75 4.34 4.19 4blcA1 ALA 96 HB3 -0.48 -0.00 -0.05 -0.04 1.41 0.84 4blcA1 LYS 97 H -0.14 0.23 0.22 -0.55 8.42 8.17 4blcA1 LYS 97 HA -0.03 0.13 0.40 -0.75 4.32 4.06 4blcA1 LYS 97 HB2 -0.08 -0.01 0.18 -0.04 1.87 1.92 4blcA1 LYS 97 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 4blcA1 LYS 97 HG2 -0.00 0.00 0.10 -0.04 1.46 1.51 4blcA1 LYS 97 HG3 -0.02 0.09 0.10 -0.04 1.46 1.59 4blcA1 LYS 97 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 4blcA1 LYS 97 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 4blcA1 LYS 97 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 4blcA1 LYS 97 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 4blcA1 VAL 98 H -0.37 0.06 -0.48 -0.55 8.24 6.90 4blcA1 VAL 98 HA -0.06 0.13 0.39 -0.75 4.13 3.84 4blcA1 VAL 98 HB -0.25 -0.01 -0.03 -0.04 2.12 1.79 4blcA1 VAL 98 HG13 -1.37 -0.00 -0.17 -0.04 0.97 -0.61 4blcA1 VAL 98 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 4blcA1 PHE 99 H -0.32 0.42 -0.31 -0.55 8.34 7.58 4blcA1 PHE 99 HA 0.13 0.15 0.65 -0.75 4.62 4.80 4blcA1 PHE 99 HB2 0.02 0.12 -0.13 -0.04 3.15 3.12 4blcA1 PHE 99 HB3 0.09 -0.08 0.04 -0.04 3.06 3.06 4blcA1 PHE 99 HD2 0.09 0.03 -0.18 -0.04 7.28 7.19 4blcA1 PHE 99 HE2 -0.18 0.02 -0.15 -0.04 7.38 7.03 4blcA1 PHE 99 HZ -0.41 0.02 -0.14 -0.04 7.32 6.76 4blcA1 GLU 100 H 0.03 0.16 -0.62 -0.55 8.60 7.62 4blcA1 GLU 100 HA 0.10 -0.00 0.25 -0.75 4.29 3.88 4blcA1 GLU 100 HB2 0.04 0.13 0.23 -0.04 2.09 2.45 4blcA1 GLU 100 HB3 0.09 -0.01 0.03 -0.04 1.99 2.07 4blcA1 GLU 100 HG2 0.17 -0.04 -0.17 -0.04 2.34 2.27 4blcA1 GLU 100 HG3 0.07 -0.03 0.05 -0.04 2.34 2.38 4blcA1 HIS 101 H -0.07 0.20 -0.31 -0.55 8.41 7.68 4blcA1 HIS 101 HA 0.05 0.03 0.51 -0.75 4.63 4.46 4blcA1 HIS 101 HB2 0.02 -0.03 0.05 -0.04 3.26 3.26 4blcA1 HIS 101 HB3 0.02 0.12 -0.31 -0.04 3.20 2.99 4blcA1 HIS 101 HD2 0.02 -0.01 -0.14 -0.04 6.97 6.79 4blcA1 HIS 101 HE1 -0.00 0.05 -0.22 -0.04 7.75 7.53 4blcA1 ILE 102 H 0.12 0.09 0.06 -0.55 8.25 7.97 4blcA1 ILE 102 HA 0.01 -0.00 0.19 -0.75 4.18 3.63 4blcA1 ILE 102 HB 0.06 -0.03 0.10 -0.04 1.89 1.98 4blcA1 ILE 102 HG12 0.04 -0.01 -0.23 -0.04 1.49 1.25 4blcA1 ILE 102 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 4blcA1 ILE 102 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 4blcA1 ILE 102 HD13 -0.05 -0.02 -0.25 -0.04 0.88 0.51 4blcA1 GLY 103 H -0.05 0.60 0.34 -0.55 8.43 8.77 4blcA1 GLY 103 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 4blcA1 GLY 103 HA3 0.02 0.08 0.71 -0.51 4.01 4.31 4blcA1 LYS 104 H -0.24 0.24 0.21 -0.55 8.42 8.07 4blcA1 LYS 104 HA -0.18 0.09 0.77 -0.75 4.32 4.25 4blcA1 LYS 104 HB2 -1.07 -0.04 0.03 -0.04 1.87 0.75 4blcA1 LYS 104 HB3 -0.49 0.19 0.21 -0.04 1.79 1.66 4blcA1 LYS 104 HG2 -0.10 0.06 -0.06 -0.04 1.46 1.32 4blcA1 LYS 104 HG3 -0.08 0.04 -0.56 -0.04 1.46 0.83 4blcA1 LYS 104 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 4blcA1 LYS 104 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.60 4blcA1 LYS 104 HE2 0.14 -0.05 -0.02 -0.04 2.99 3.02 4blcA1 LYS 104 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.82 4blcA1 ARG 105 H -0.05 0.16 0.25 -0.55 8.46 8.26 4blcA1 ARG 105 HA -0.02 0.44 1.11 -0.75 4.34 5.13 4blcA1 ARG 105 HB2 -0.07 -0.01 -0.02 -0.04 1.90 1.75 4blcA1 ARG 105 HB3 -0.13 -0.03 -0.06 -0.04 1.80 1.53 4blcA1 ARG 105 HG2 -0.09 -0.02 -0.12 -0.04 1.67 1.39 4blcA1 ARG 105 HG3 -0.12 0.00 0.04 -0.04 1.67 1.56 4blcA1 ARG 105 HD2 -0.23 -0.03 -0.16 -0.04 3.22 2.76 4blcA1 ARG 105 HD3 -0.15 0.02 -0.09 -0.04 3.22 2.96 4blcA1 THR 106 H 0.23 0.44 0.37 -0.55 8.28 8.77 4blcA1 THR 106 HA 0.14 0.22 0.95 -0.75 4.39 4.95 4blcA1 THR 106 HB 0.47 -0.07 0.06 -0.04 4.32 4.73 4blcA1 THR 106 HG23 0.21 0.02 -0.14 -0.04 1.22 1.27 4blcA1 PRO 107 HA 0.22 0.15 0.68 -0.51 4.44 4.98 4blcA1 PRO 107 HB2 0.26 -0.01 0.08 -0.04 2.28 2.57 4blcA1 PRO 107 HB3 0.15 0.05 0.16 -0.04 2.02 2.34 4blcA1 PRO 107 HG2 0.14 0.05 0.12 -0.04 2.03 2.31 4blcA1 PRO 107 HG3 0.13 0.01 0.10 -0.04 2.03 2.24 4blcA1 PRO 107 HD2 0.15 0.32 0.30 -0.04 3.68 4.41 4blcA1 PRO 107 HD3 0.11 0.15 0.26 -0.04 3.65 4.13 4blcA1 ILE 108 H 0.19 0.52 0.39 -0.55 8.25 8.80 4blcA1 ILE 108 HA 0.01 0.37 1.09 -0.75 4.18 4.89 4blcA1 ILE 108 HB -0.56 0.06 0.03 -0.04 1.89 1.38 4blcA1 ILE 108 HG12 0.00 -0.07 -0.50 -0.04 1.49 0.88 4blcA1 ILE 108 HG13 -0.13 0.01 -0.54 -0.04 1.21 0.51 4blcA1 ILE 108 HG23 -0.10 0.01 -0.24 -0.04 0.93 0.55 4blcA1 ILE 108 HD13 -0.17 -0.01 -0.31 -0.04 0.88 0.35 4blcA1 ALA 109 H -0.13 0.54 0.43 -0.55 8.40 8.69 4blcA1 ALA 109 HA -0.10 0.16 0.98 -0.75 4.34 4.63 4blcA1 ALA 109 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 4blcA1 VAL 110 H -0.41 0.61 0.39 -0.55 8.24 8.28 4blcA1 VAL 110 HA -0.29 0.45 1.06 -0.75 4.13 4.60 4blcA1 VAL 110 HB -0.33 -0.07 -0.07 -0.04 2.12 1.62 4blcA1 VAL 110 HG13 -0.86 0.01 -0.27 -0.04 0.97 -0.20 4blcA1 VAL 110 HG23 -0.29 -0.03 -0.37 -0.04 0.95 0.22 4blcA1 ARG 111 H -0.49 0.44 0.22 -0.55 8.46 8.08 4blcA1 ARG 111 HA -0.24 0.21 1.00 -0.75 4.34 4.55 4blcA1 ARG 111 HB2 0.05 0.00 -0.18 -0.04 1.90 1.73 4blcA1 ARG 111 HB3 -0.12 -0.06 -0.01 -0.04 1.80 1.56 4blcA1 ARG 111 HG2 -0.04 0.08 -0.29 -0.04 1.67 1.38 4blcA1 ARG 111 HG3 -0.04 -0.05 -0.20 -0.04 1.67 1.33 4blcA1 ARG 111 HD2 -0.03 -0.03 -0.23 -0.04 3.22 2.89 4blcA1 ARG 111 HD3 0.11 0.01 -0.17 -0.04 3.22 3.12 4blcA1 PHE 112 H -0.13 0.81 0.37 -0.55 8.34 8.84 4blcA1 PHE 112 HA -0.27 0.39 0.86 -0.75 4.62 4.84 4blcA1 PHE 112 HB2 -0.93 -0.13 0.06 -0.04 3.15 2.11 4blcA1 PHE 112 HB3 -0.85 0.02 0.04 -0.04 3.06 2.23 4blcA1 PHE 112 HD2 -0.44 0.09 -0.09 -0.04 7.28 6.80 4blcA1 PHE 112 HE2 -1.13 0.02 -0.19 -0.04 7.38 6.04 4blcA1 PHE 112 HZ -0.72 -0.01 -0.22 -0.04 7.32 6.33 4blcA1 SER 113 H 0.11 0.40 0.29 -0.55 8.46 8.72 4blcA1 SER 113 HA 0.11 0.08 0.68 -0.75 4.49 4.61 4blcA1 SER 113 HB2 0.14 0.05 -0.09 -0.04 3.95 4.01 4blcA1 SER 113 HB3 0.11 0.06 -0.53 -0.04 3.93 3.53 4blcA1 THR 114 H 0.07 0.48 0.21 -0.55 8.28 8.49 4blcA1 THR 114 HA 0.04 0.32 0.85 -0.75 4.39 4.85 4blcA1 THR 114 HB -0.02 -0.26 0.21 -0.04 4.32 4.21 4blcA1 THR 114 HG23 0.06 0.05 0.07 -0.04 1.22 1.35 4blcA1 VAL 115 H -0.09 0.08 0.16 -0.55 8.24 7.84 4blcA1 VAL 115 HA -0.59 0.25 1.16 -0.75 4.13 4.20 4blcA1 VAL 115 HB -0.08 -0.02 0.17 -0.04 2.12 2.14 4blcA1 VAL 115 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.71 4blcA1 VAL 115 HG23 -0.21 0.06 -0.29 -0.04 0.95 0.47 4blcA1 ALA 116 H -0.11 0.10 0.20 -0.55 8.40 8.04 4blcA1 ALA 116 HA -0.13 0.19 0.61 -0.75 4.34 4.26 4blcA1 ALA 116 HB3 -0.18 0.03 0.07 -0.04 1.41 1.28 4blcA1 GLY 117 H -0.06 -0.04 -0.07 -0.55 8.43 7.71 4blcA1 GLY 117 HA2 -0.05 0.04 0.48 -0.51 4.01 3.96 4blcA1 GLY 117 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 4blcA1 GLU 118 H -0.03 0.03 0.14 -0.55 8.60 8.20 4blcA1 GLU 118 HA 0.00 0.21 0.45 -0.75 4.29 4.20 4blcA1 GLU 118 HB2 0.00 -0.10 0.09 -0.04 2.09 2.03 4blcA1 GLU 118 HB3 0.02 -0.07 0.18 -0.04 1.99 2.08 4blcA1 GLU 118 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 4blcA1 GLU 118 HG3 -0.02 0.14 0.00 -0.04 2.34 2.41 4blcA1 SER 119 H 0.03 0.15 0.09 -0.55 8.46 8.18 4blcA1 SER 119 HA 0.05 0.18 0.21 -0.75 4.49 4.17 4blcA1 SER 119 HB2 0.04 -0.06 0.08 -0.04 3.95 3.97 4blcA1 SER 119 HB3 0.05 0.04 0.01 -0.04 3.93 4.00 4blcA1 GLY 120 H 0.02 -0.01 -0.15 -0.55 8.43 7.74 4blcA1 GLY 120 HA2 0.02 0.13 0.51 -0.51 4.01 4.16 4blcA1 GLY 120 HA3 0.02 -0.04 0.26 -0.51 4.01 3.73 4blcA1 SER 121 H 0.01 -0.04 -0.42 -0.55 8.46 7.46 4blcA1 SER 121 HA 0.01 -0.03 0.25 -0.75 4.49 3.96 4blcA1 SER 121 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.95 4blcA1 SER 121 HB3 -0.00 -0.17 0.03 -0.04 3.93 3.74 4blcA1 ALA 122 H 0.01 0.02 0.14 -0.55 8.40 8.02 4blcA1 ALA 122 HA 0.03 0.28 0.80 -0.75 4.34 4.70 4blcA1 ALA 122 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 4blcA1 ASP 123 H 0.05 0.42 0.28 -0.55 8.40 8.60 4blcA1 ASP 123 HA 0.07 0.17 0.44 -0.75 4.63 4.55 4blcA1 ASP 123 HB2 0.09 -0.13 0.06 -0.04 2.71 2.70 4blcA1 ASP 123 HB3 0.08 -0.00 -0.05 -0.04 2.70 2.68 4blcA1 THR 124 H 0.00 0.06 -0.11 -0.55 8.28 7.69 4blcA1 THR 124 HA -0.01 0.23 0.59 -0.75 4.39 4.44 4blcA1 THR 124 HB -0.11 -0.01 0.07 -0.04 4.32 4.24 4blcA1 THR 124 HG23 -0.16 -0.03 -0.06 -0.04 1.22 0.93 4blcA1 VAL 125 H -0.00 0.56 -0.03 -0.55 8.24 8.21 4blcA1 VAL 125 HA -0.03 0.08 0.82 -0.75 4.13 4.24 4blcA1 VAL 125 HB -0.04 0.04 -0.00 -0.04 2.12 2.08 4blcA1 VAL 125 HG13 -0.03 -0.05 -0.26 -0.04 0.97 0.59 4blcA1 VAL 125 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 4blcA1 ARG 126 H -0.06 0.03 0.11 -0.55 8.46 7.98 4blcA1 ARG 126 HA -0.04 0.48 0.53 -0.75 4.34 4.56 4blcA1 ARG 126 HB2 -0.11 -0.05 0.09 -0.04 1.90 1.79 4blcA1 ARG 126 HB3 -0.16 -0.08 0.13 -0.04 1.80 1.64 4blcA1 ARG 126 HG2 -0.32 -0.10 -0.16 -0.04 1.67 1.04 4blcA1 ARG 126 HG3 -0.14 0.13 0.05 -0.04 1.67 1.66 4blcA1 ARG 126 HD2 -0.37 -0.07 -0.02 -0.04 3.22 2.71 4blcA1 ARG 126 HD3 -1.02 -0.07 -0.15 -0.04 3.22 1.94 4blcA1 ASP 127 H 0.01 0.47 0.33 -0.55 8.40 8.66 4blcA1 ASP 127 HA 0.04 -0.07 0.44 -0.75 4.63 4.28 4blcA1 ASP 127 HB2 -0.02 0.13 -0.53 -0.04 2.71 2.26 4blcA1 ASP 127 HB3 0.01 0.14 0.06 -0.04 2.70 2.87 4blcA1 PRO 128 HA 0.08 0.09 0.44 -0.51 4.44 4.55 4blcA1 PRO 128 HB2 0.21 0.04 -0.12 -0.04 2.28 2.37 4blcA1 PRO 128 HB3 0.12 -0.01 0.06 -0.04 2.02 2.15 4blcA1 PRO 128 HG2 0.40 0.01 0.01 -0.04 2.03 2.40 4blcA1 PRO 128 HG3 0.29 0.01 0.02 -0.04 2.03 2.30 4blcA1 PRO 128 HD2 0.13 0.02 0.18 -0.04 3.68 3.97 4blcA1 PRO 128 HD3 0.22 0.11 0.14 -0.04 3.65 4.08 4blcA1 ARG 129 H 0.13 0.02 0.18 -0.55 8.46 8.23 4blcA1 ARG 129 HA 0.12 0.40 1.07 -0.75 4.34 5.18 4blcA1 ARG 129 HB2 0.17 -0.11 0.12 -0.04 1.90 2.04 4blcA1 ARG 129 HB3 0.19 0.05 0.07 -0.04 1.80 2.06 4blcA1 ARG 129 HG2 0.12 0.09 -0.34 -0.04 1.67 1.49 4blcA1 ARG 129 HG3 0.14 -0.05 -0.04 -0.04 1.67 1.69 4blcA1 ARG 129 HD2 0.19 -0.08 -0.04 -0.04 3.22 3.25 4blcA1 ARG 129 HD3 0.11 0.09 0.08 -0.04 3.22 3.45 4blcA1 GLY 130 H 0.23 0.37 0.08 -0.55 8.43 8.56 4blcA1 GLY 130 HA2 0.20 0.07 0.59 -0.51 4.01 4.36 4blcA1 GLY 130 HA3 0.24 0.07 0.28 -0.51 4.01 4.09 4blcA1 PHE 131 H 0.05 0.61 -0.01 -0.55 8.34 8.44 4blcA1 PHE 131 HA -0.37 0.15 0.63 -0.75 4.62 4.27 4blcA1 PHE 131 HB2 -0.00 0.07 -0.37 -0.04 3.15 2.80 4blcA1 PHE 131 HB3 -0.08 -0.09 -0.08 -0.04 3.06 2.77 4blcA1 PHE 131 HD2 -0.37 0.11 -0.40 -0.04 7.28 6.57 4blcA1 PHE 131 HE2 -0.96 0.02 -0.23 -0.04 7.38 6.17 4blcA1 PHE 131 HZ -2.04 -0.06 -0.21 -0.04 7.32 4.98 4blcA1 ALA 132 H -0.38 0.48 0.09 -0.55 8.40 8.05 4blcA1 ALA 132 HA -0.51 0.14 0.88 -0.75 4.34 4.09 4blcA1 ALA 132 HB3 -1.29 0.00 -0.04 -0.04 1.41 0.05 4blcA1 VAL 133 H -0.59 0.50 0.22 -0.55 8.24 7.81 4blcA1 VAL 133 HA -0.46 0.39 1.16 -0.75 4.13 4.47 4blcA1 VAL 133 HB -0.80 -0.07 0.08 -0.04 2.12 1.29 4blcA1 VAL 133 HG13 -1.05 -0.00 -0.19 -0.04 0.97 -0.31 4blcA1 VAL 133 HG23 -0.79 0.02 -0.23 -0.04 0.95 -0.09 4blcA1 LYS 134 H -0.24 0.76 0.36 -0.55 8.42 8.75 4blcA1 LYS 134 HA -0.20 0.17 0.91 -0.75 4.32 4.45 4blcA1 LYS 134 HB2 -0.05 -0.00 -0.10 -0.04 1.87 1.67 4blcA1 LYS 134 HB3 -0.20 -0.09 0.14 -0.04 1.79 1.60 4blcA1 LYS 134 HG2 -0.83 -0.03 -0.35 -0.04 1.46 0.21 4blcA1 LYS 134 HG3 -0.34 -0.03 -0.10 -0.04 1.46 0.95 4blcA1 LYS 134 HD2 -0.29 -0.03 -0.06 -0.04 1.69 1.27 4blcA1 LYS 134 HD3 -0.52 0.09 -0.08 -0.04 1.68 1.13 4blcA1 LYS 134 HE2 -0.77 -0.12 -0.14 -0.04 2.99 1.91 4blcA1 LYS 134 HE3 -0.31 0.06 -0.01 -0.04 2.99 2.69 4blcA1 PHE 135 H -0.05 0.60 0.26 -0.55 8.34 8.60 4blcA1 PHE 135 HA -0.09 0.28 0.95 -0.75 4.62 5.01 4blcA1 PHE 135 HB2 0.01 -0.06 0.22 -0.04 3.15 3.28 4blcA1 PHE 135 HB3 0.03 -0.01 -0.06 -0.04 3.06 2.98 4blcA1 PHE 135 HD2 -0.45 0.22 -0.05 -0.04 7.28 6.96 4blcA1 PHE 135 HE2 -1.13 -0.03 -0.13 -0.04 7.38 6.05 4blcA1 PHE 135 HZ -0.83 -0.04 -0.15 -0.04 7.32 6.26 4blcA1 TYR 136 H 0.25 0.74 0.13 -0.55 8.29 8.85 4blcA1 TYR 136 HA -0.03 0.06 0.61 -0.75 4.56 4.45 4blcA1 TYR 136 HB2 -0.07 0.01 0.21 -0.04 3.06 3.17 4blcA1 TYR 136 HB3 -0.41 -0.09 0.05 -0.04 2.98 2.48 4blcA1 TYR 136 HD2 0.04 0.01 -0.19 -0.04 7.15 6.97 4blcA1 TYR 136 HE2 0.13 0.11 -0.21 -0.04 6.85 6.83 4blcA1 THR 137 H 0.04 0.38 -0.01 -0.55 8.28 8.14 4blcA1 THR 137 HA 0.04 0.18 0.71 -0.75 4.39 4.57 4blcA1 THR 137 HB -0.03 -0.12 0.03 -0.04 4.32 4.16 4blcA1 THR 137 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 4blcA1 GLU 138 H -0.02 0.09 0.09 -0.55 8.60 8.22 4blcA1 GLU 138 HA -0.04 0.32 0.37 -0.75 4.29 4.19 4blcA1 GLU 138 HB2 -0.03 -0.11 0.14 -0.04 2.09 2.05 4blcA1 GLU 138 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 4blcA1 GLU 138 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 4blcA1 GLU 138 HG3 -0.02 0.14 0.09 -0.04 2.34 2.52 4blcA1 ASP 139 H -0.05 0.01 -0.16 -0.55 8.40 7.65 4blcA1 ASP 139 HA -0.03 0.15 0.62 -0.75 4.63 4.61 4blcA1 ASP 139 HB2 -0.08 -0.06 0.07 -0.04 2.71 2.60 4blcA1 ASP 139 HB3 -0.06 0.03 0.24 -0.04 2.70 2.87 4blcA1 GLY 140 H -0.03 0.30 -0.82 -0.55 8.43 7.33 4blcA1 GLY 140 HA2 -0.02 0.01 0.24 -0.51 4.01 3.72 4blcA1 GLY 140 HA3 -0.02 0.19 0.72 -0.51 4.01 4.39 4blcA1 ASN 141 H -0.02 0.11 0.12 -0.55 8.53 8.20 4blcA1 ASN 141 HA -0.02 0.17 0.80 -0.75 4.76 4.95 4blcA1 ASN 141 HB2 -0.06 -0.02 0.07 -0.04 2.88 2.83 4blcA1 ASN 141 HB3 -0.16 -0.01 -0.05 -0.04 2.79 2.53 4blcA1 ASN 141 HD21 0.04 0.15 -0.47 -0.04 7.03 6.71 4blcA1 ASN 141 HD22 -0.09 0.06 -0.08 -0.04 7.74 7.58 4blcA1 TRP 142 H 0.12 0.50 0.32 -0.55 7.97 8.36 4blcA1 TRP 142 HA -0.12 0.59 0.93 -0.75 4.62 5.27 4blcA1 TRP 142 HB2 -0.22 -0.01 -0.04 -0.04 3.23 2.91 4blcA1 TRP 142 HB3 -0.21 -0.11 0.17 -0.04 3.23 3.04 4blcA1 TRP 142 HD1 -0.18 0.37 0.11 -0.04 7.22 7.48 4blcA1 TRP 142 HE1 -0.40 0.00 -0.15 -0.04 10.20 9.62 4blcA1 TRP 142 HE3 -1.33 -0.03 -0.08 -0.04 7.59 6.11 4blcA1 TRP 142 HZ2 -1.23 -0.02 -0.12 -0.04 7.44 6.03 4blcA1 TRP 142 HZ3 -1.37 -0.02 -0.15 -0.04 7.13 5.56 4blcA1 TRP 142 HH2 -0.79 -0.03 -0.13 -0.04 7.19 6.20 4blcA1 ASP 143 H 0.04 0.52 0.18 -0.55 8.40 8.59 4blcA1 ASP 143 HA -0.23 0.26 0.99 -0.75 4.63 4.90 4blcA1 ASP 143 HB2 -0.04 0.24 0.04 -0.04 2.71 2.92 4blcA1 ASP 143 HB3 -0.00 -0.07 -0.15 -0.04 2.70 2.43 4blcA1 LEU 144 H -0.63 0.72 0.21 -0.55 8.37 8.12 4blcA1 LEU 144 HA -0.50 0.13 0.73 -0.75 4.35 3.96 4blcA1 LEU 144 HB2 -1.53 0.02 -0.04 -0.04 1.64 0.06 4blcA1 LEU 144 HB3 -0.84 0.01 0.20 -0.04 1.64 0.97 4blcA1 LEU 144 HG -0.55 -0.03 -0.05 -0.04 1.64 0.97 4blcA1 LEU 144 HD13 -0.34 -0.00 -0.08 -0.04 0.93 0.46 4blcA1 LEU 144 HD23 -0.87 -0.01 -0.11 -0.04 0.89 -0.15 4blcA1 VAL 145 H -0.24 0.27 -0.15 -0.55 8.24 7.56 4blcA1 VAL 145 HA -0.39 0.04 0.59 -0.75 4.13 3.62 4blcA1 VAL 145 HB -0.27 -0.01 0.11 -0.04 2.12 1.91 4blcA1 VAL 145 HG13 -0.23 0.01 -0.05 -0.04 0.97 0.66 4blcA1 VAL 145 HG23 -0.23 0.03 -0.29 -0.04 0.95 0.41 4blcA1 GLY 146 H -0.22 0.40 0.06 -0.55 8.43 8.13 4blcA1 GLY 146 HA2 -0.04 0.08 0.47 -0.51 4.01 4.02 4blcA1 GLY 146 HA3 0.00 0.14 0.45 -0.51 4.01 4.09 4blcA1 ASN 147 H 0.01 0.35 0.32 -0.55 8.53 8.67 4blcA1 ASN 147 HA 0.12 0.14 0.85 -0.75 4.76 5.12 4blcA1 ASN 147 HB2 0.03 0.08 0.02 -0.04 2.88 2.98 4blcA1 ASN 147 HB3 0.10 -0.19 0.13 -0.04 2.79 2.79 4blcA1 ASN 147 HD21 0.29 -0.03 -0.12 -0.04 7.03 7.13 4blcA1 ASN 147 HD22 0.19 0.01 -0.07 -0.04 7.74 7.83 4blcA1 ASN 148 H 0.14 0.24 0.26 -0.55 8.53 8.62 4blcA1 ASN 148 HA 0.19 0.33 0.74 -0.75 4.76 5.26 4blcA1 ASN 148 HB2 0.21 -0.02 0.22 -0.04 2.88 3.24 4blcA1 ASN 148 HB3 0.20 0.11 0.12 -0.04 2.79 3.17 4blcA1 ASN 148 HD21 0.12 0.06 0.03 -0.04 7.03 7.20 4blcA1 ASN 148 HD22 0.17 0.06 0.05 -0.04 7.74 7.98 4blcA1 THR 149 H 0.04 0.15 -0.38 -0.55 8.28 7.54 4blcA1 THR 149 HA -0.42 0.19 0.72 -0.75 4.39 4.13 4blcA1 THR 149 HB -0.79 0.05 -0.11 -0.04 4.32 3.42 4blcA1 THR 149 HG23 -0.12 -0.00 -0.04 -0.04 1.22 1.02 4blcA1 PRO 150 HA -0.34 0.07 0.62 -0.51 4.44 4.28 4blcA1 PRO 150 HB2 -0.34 0.06 0.06 -0.04 2.28 2.02 4blcA1 PRO 150 HB3 -0.87 0.00 0.04 -0.04 2.02 1.15 4blcA1 PRO 150 HG2 -0.34 0.03 -0.10 -0.04 2.03 1.58 4blcA1 PRO 150 HG3 -0.46 0.02 -0.02 -0.04 2.03 1.53 4blcA1 PRO 150 HD2 -0.53 0.05 0.10 -0.04 3.68 3.26 4blcA1 PRO 150 HD3 -0.69 0.17 0.09 -0.04 3.65 3.18 4blcA1 ILE 151 H -0.38 -0.02 -0.33 -0.55 8.25 6.97 4blcA1 ILE 151 HA -0.18 0.43 0.94 -0.75 4.18 4.61 4blcA1 ILE 151 HB -0.26 -0.13 0.21 -0.04 1.89 1.68 4blcA1 ILE 151 HG12 -0.49 -0.04 -0.18 -0.04 1.49 0.73 4blcA1 ILE 151 HG13 -0.47 -0.05 -0.21 -0.04 1.21 0.44 4blcA1 ILE 151 HG23 -0.26 0.03 -0.41 -0.04 0.93 0.25 4blcA1 ILE 151 HD13 -0.75 0.00 -0.25 -0.04 0.88 -0.16 4blcA1 PHE 152 H -0.11 0.36 0.11 -0.55 8.34 8.14 4blcA1 PHE 152 HA -0.32 0.11 0.47 -0.75 4.62 4.12 4blcA1 PHE 152 HB2 -0.09 0.14 -0.43 -0.04 3.15 2.73 4blcA1 PHE 152 HB3 -0.00 0.03 -0.11 -0.04 3.06 2.94 4blcA1 PHE 152 HD2 0.11 0.05 0.04 -0.04 7.28 7.44 4blcA1 PHE 152 HE2 0.46 0.01 -0.05 -0.04 7.38 7.76 4blcA1 PHE 152 HZ 0.65 0.05 -0.06 -0.04 7.32 7.92 4blcA1 PHE 153 H -1.31 0.15 0.09 -0.55 8.34 6.72 4blcA1 PHE 153 HA -0.27 0.11 0.59 -0.75 4.62 4.30 4blcA1 PHE 153 HB2 -0.99 -0.02 0.02 -0.04 3.15 2.12 4blcA1 PHE 153 HB3 -0.36 0.03 0.04 -0.04 3.06 2.73 4blcA1 PHE 153 HD2 -0.90 0.00 0.02 -0.04 7.28 6.37 4blcA1 PHE 153 HE2 -0.14 0.03 -0.10 -0.04 7.38 7.13 4blcA1 PHE 153 HZ 0.13 0.06 -0.11 -0.04 7.32 7.36 4blcA1 ILE 154 H 0.31 0.09 -0.11 -0.55 8.25 7.99 4blcA1 ILE 154 HA 0.10 0.27 0.80 -0.75 4.18 4.60 4blcA1 ILE 154 HB 0.21 -0.16 0.05 -0.04 1.89 1.95 4blcA1 ILE 154 HG12 0.51 -0.04 -0.07 -0.04 1.49 1.85 4blcA1 ILE 154 HG13 0.42 -0.03 -0.30 -0.04 1.21 1.26 4blcA1 ILE 154 HG23 0.15 0.02 -0.26 -0.04 0.93 0.80 4blcA1 ILE 154 HD13 0.48 0.02 -0.20 -0.04 0.88 1.14 4blcA1 ARG 155 H 0.12 0.14 0.10 -0.55 8.46 8.28 4blcA1 ARG 155 HA 0.14 0.22 0.92 -0.75 4.34 4.86 4blcA1 ARG 155 HB2 0.08 -0.04 0.25 -0.04 1.90 2.16 4blcA1 ARG 155 HB3 0.08 0.02 -0.07 -0.04 1.80 1.79 4blcA1 ARG 155 HG2 0.07 -0.02 0.00 -0.04 1.67 1.68 4blcA1 ARG 155 HG3 0.08 -0.03 -0.06 -0.04 1.67 1.61 4blcA1 ARG 155 HD2 0.06 -0.02 0.08 -0.04 3.22 3.30 4blcA1 ARG 155 HD3 0.05 -0.08 0.02 -0.04 3.22 3.18 4blcA1 ASP 156 H 0.15 0.16 -0.00 -0.55 8.40 8.16 4blcA1 ASP 156 HA 0.08 0.16 0.71 -0.75 4.63 4.83 4blcA1 ASP 156 HB2 0.08 0.10 -0.10 -0.04 2.71 2.76 4blcA1 ASP 156 HB3 0.10 -0.03 0.11 -0.04 2.70 2.84 4blcA1 ALA 157 H 0.07 0.29 -0.05 -0.55 8.40 8.16 4blcA1 ALA 157 HA 0.15 0.05 0.32 -0.75 4.34 4.10 4blcA1 ALA 157 HB3 0.03 0.07 0.14 -0.04 1.41 1.61 4blcA1 LEU 158 H 0.09 0.04 -0.48 -0.55 8.37 7.46 4blcA1 LEU 158 HA 0.07 0.15 0.43 -0.75 4.35 4.24 4blcA1 LEU 158 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 4blcA1 LEU 158 HB3 0.06 0.05 -0.02 -0.04 1.64 1.68 4blcA1 LEU 158 HG 0.02 -0.02 -0.01 -0.04 1.64 1.60 4blcA1 LEU 158 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 4blcA1 LEU 158 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 4blcA1 LEU 159 H 0.17 0.46 -0.16 -0.55 8.37 8.29 4blcA1 LEU 159 HA 0.16 0.16 0.65 -0.75 4.35 4.56 4blcA1 LEU 159 HB2 0.24 0.04 0.08 -0.04 1.64 1.96 4blcA1 LEU 159 HB3 0.37 0.00 -0.01 -0.04 1.64 1.96 4blcA1 LEU 159 HG 0.14 -0.02 -0.08 -0.04 1.64 1.64 4blcA1 LEU 159 HD13 0.12 -0.01 0.03 -0.04 0.93 1.04 4blcA1 LEU 159 HD23 0.20 0.02 -0.02 -0.04 0.89 1.05 4blcA1 PHE 160 H 0.33 0.22 -0.23 -0.55 8.34 8.11 4blcA1 PHE 160 HA 0.27 -0.03 0.28 -0.75 4.62 4.38 4blcA1 PHE 160 HB2 0.14 -0.10 0.10 -0.04 3.15 3.25 4blcA1 PHE 160 HB3 0.07 0.18 0.11 -0.04 3.06 3.38 4blcA1 PHE 160 HD2 0.17 -0.02 -0.14 -0.04 7.28 7.25 4blcA1 PHE 160 HE2 0.11 0.03 -0.10 -0.04 7.38 7.38 4blcA1 PHE 160 HZ 0.13 0.06 -0.10 -0.04 7.32 7.37 4blcA1 PRO 161 HA -0.15 0.09 0.37 -0.51 4.44 4.24 4blcA1 PRO 161 HB2 -0.19 0.03 -0.01 -0.04 2.28 2.07 4blcA1 PRO 161 HB3 -0.15 0.06 0.05 -0.04 2.02 1.95 4blcA1 PRO 161 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 4blcA1 PRO 161 HG3 0.10 0.05 0.04 -0.04 2.03 2.18 4blcA1 PRO 161 HD2 0.10 0.17 -0.32 -0.04 3.68 3.59 4blcA1 PRO 161 HD3 0.27 0.22 0.10 -0.04 3.65 4.20 4blcA1 SER 162 H -0.09 0.16 -0.41 -0.55 8.46 7.56 4blcA1 SER 162 HA -0.25 0.02 0.36 -0.75 4.49 3.86 4blcA1 SER 162 HB2 0.04 0.03 0.18 -0.04 3.95 4.15 4blcA1 SER 162 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.86 4blcA1 PHE 163 H -0.13 0.85 0.03 -0.55 8.34 8.53 4blcA1 PHE 163 HA -1.55 -0.01 0.33 -0.75 4.62 2.64 4blcA1 PHE 163 HB2 -0.15 -0.08 -0.04 -0.04 3.15 2.84 4blcA1 PHE 163 HB3 -0.36 0.04 0.10 -0.04 3.06 2.80 4blcA1 PHE 163 HD2 -0.43 -0.01 -0.05 -0.04 7.28 6.76 4blcA1 PHE 163 HE2 -0.44 0.01 -0.07 -0.04 7.38 6.84 4blcA1 PHE 163 HZ -1.18 0.02 -0.06 -0.04 7.32 6.05 4blcA1 ILE 164 H -0.57 0.71 -0.04 -0.55 8.25 7.80 4blcA1 ILE 164 HA -0.84 -0.02 0.33 -0.75 4.18 2.89 4blcA1 ILE 164 HB -0.34 0.09 0.10 -0.04 1.89 1.70 4blcA1 ILE 164 HG12 -1.27 0.05 0.00 -0.04 1.49 0.23 4blcA1 ILE 164 HG13 -0.48 0.00 -0.08 -0.04 1.21 0.61 4blcA1 ILE 164 HG23 -0.17 0.00 -0.16 -0.04 0.93 0.56 4blcA1 ILE 164 HD13 -0.54 -0.02 -0.08 -0.04 0.88 0.21 4blcA1 HIS 165 H -0.23 0.66 -0.18 -0.55 8.41 8.11 4blcA1 HIS 165 HA -0.22 0.00 0.40 -0.75 4.63 4.06 4blcA1 HIS 165 HB2 -0.21 0.12 0.21 -0.04 3.26 3.34 4blcA1 HIS 165 HB3 -0.16 -0.08 -0.00 -0.04 3.20 2.92 4blcA1 HIS 165 HD2 -0.14 -0.03 -0.02 -0.04 6.97 6.73 4blcA1 HIS 165 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.61 4blcA1 SER 166 H -0.36 0.59 -0.12 -0.55 8.46 8.01 4blcA1 SER 166 HA -0.22 -0.08 0.26 -0.75 4.49 3.70 4blcA1 SER 166 HB2 -0.25 0.03 -0.03 -0.04 3.95 3.66 4blcA1 SER 166 HB3 -0.43 0.01 0.11 -0.04 3.93 3.58 4blcA1 GLN 167 H -0.54 0.34 -0.61 -0.55 8.47 7.10 4blcA1 GLN 167 HA -0.50 -0.01 0.57 -0.75 4.36 3.67 4blcA1 GLN 167 HB2 -0.74 0.12 0.15 -0.04 2.15 1.64 4blcA1 GLN 167 HB3 -0.50 -0.09 0.03 -0.04 2.02 1.41 4blcA1 GLN 167 HG2 -1.13 0.04 -0.09 -0.04 2.40 1.18 4blcA1 GLN 167 HG3 -1.50 -0.11 -0.08 -0.04 2.39 0.66 4blcA1 GLN 167 HE21 -0.61 -0.02 -0.02 -0.04 6.97 6.28 4blcA1 GLN 167 HE22 -0.88 -0.03 -0.05 -0.04 7.69 6.69 4blcA1 LYS 168 H -0.28 0.45 -0.19 -0.55 8.42 7.84 4blcA1 LYS 168 HA -0.20 0.12 0.74 -0.75 4.32 4.22 4blcA1 LYS 168 HB2 -0.19 0.10 0.24 -0.04 1.87 1.98 4blcA1 LYS 168 HB3 -0.16 -0.14 0.21 -0.04 1.79 1.65 4blcA1 LYS 168 HG2 -0.23 -0.05 -0.08 -0.04 1.46 1.05 4blcA1 LYS 168 HG3 -0.16 -0.03 -0.02 -0.04 1.46 1.20 4blcA1 LYS 168 HD2 -0.11 -0.07 0.04 -0.04 1.69 1.51 4blcA1 LYS 168 HD3 -0.13 0.10 0.06 -0.04 1.68 1.67 4blcA1 LYS 168 HE2 -0.13 -0.12 0.05 -0.04 2.99 2.74 4blcA1 LYS 168 HE3 -0.09 0.02 0.05 -0.04 2.99 2.93 4blcA1 ARG 169 H -0.17 0.14 0.11 -0.55 8.46 7.98 4blcA1 ARG 169 HA -0.15 0.31 1.00 -0.75 4.34 4.75 4blcA1 ARG 169 HB2 -0.23 0.00 -0.15 -0.04 1.90 1.48 4blcA1 ARG 169 HB3 -0.27 -0.06 -0.50 -0.04 1.80 0.93 4blcA1 ARG 169 HG2 -0.24 0.03 -0.39 -0.04 1.67 1.03 4blcA1 ARG 169 HG3 -0.23 -0.04 -0.07 -0.04 1.67 1.29 4blcA1 ARG 169 HD2 -0.78 -0.03 -0.04 -0.04 3.22 2.33 4blcA1 ARG 169 HD3 -1.09 0.30 -0.08 -0.04 3.22 2.32 4blcA1 ASN 170 H -0.08 0.62 0.26 -0.55 8.53 8.78 4blcA1 ASN 170 HA -0.06 0.15 0.46 -0.75 4.76 4.56 4blcA1 ASN 170 HB2 -0.04 0.12 0.14 -0.04 2.88 3.06 4blcA1 ASN 170 HB3 -0.02 -0.26 0.24 -0.04 2.79 2.71 4blcA1 ASN 170 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 4blcA1 ASN 170 HD22 -0.02 0.05 0.07 -0.04 7.74 7.80 4blcA1 PRO 171 HA -0.03 0.15 0.38 -0.51 4.44 4.43 4blcA1 PRO 171 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.22 4blcA1 PRO 171 HB3 -0.06 0.07 0.13 -0.04 2.02 2.12 4blcA1 PRO 171 HG2 -0.02 -0.05 0.11 -0.04 2.03 2.02 4blcA1 PRO 171 HG3 -0.04 0.07 0.10 -0.04 2.03 2.11 4blcA1 PRO 171 HD2 -0.04 -0.02 0.27 -0.04 3.68 3.85 4blcA1 PRO 171 HD3 -0.08 0.31 0.24 -0.04 3.65 4.08 4blcA1 GLN 172 H -0.01 -0.05 -0.27 -0.55 8.47 7.59 4blcA1 GLN 172 HA -0.00 0.26 0.83 -0.75 4.36 4.69 4blcA1 GLN 172 HB2 -0.00 0.02 0.01 -0.04 2.15 2.14 4blcA1 GLN 172 HB3 -0.00 -0.09 0.08 -0.04 2.02 1.97 4blcA1 GLN 172 HG2 0.00 -0.02 -0.26 -0.04 2.40 2.08 4blcA1 GLN 172 HG3 0.00 0.06 -0.07 -0.04 2.39 2.34 4blcA1 GLN 172 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 4blcA1 GLN 172 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 4blcA1 THR 173 H 0.01 -0.10 -0.03 -0.55 8.28 7.62 4blcA1 THR 173 HA 0.03 0.20 0.64 -0.75 4.39 4.50 4blcA1 THR 173 HB 0.02 0.06 0.03 -0.04 4.32 4.39 4blcA1 THR 173 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 4blcA1 HIS 174 H 0.04 0.45 0.03 -0.55 8.41 8.39 4blcA1 HIS 174 HA -0.05 0.09 0.18 -0.75 4.63 4.09 4blcA1 HIS 174 HB2 -0.03 0.03 -0.35 -0.04 3.26 2.86 4blcA1 HIS 174 HB3 -0.02 0.20 0.28 -0.04 3.20 3.61 4blcA1 HIS 174 HD2 -0.05 0.05 -0.05 -0.04 6.97 6.87 4blcA1 HIS 174 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.66 4blcA1 LEU 175 H -0.03 -0.10 -0.07 -0.55 8.37 7.63 4blcA1 LEU 175 HA -0.09 0.25 0.84 -0.75 4.35 4.60 4blcA1 LEU 175 HB2 -0.02 -0.06 -0.06 -0.04 1.64 1.46 4blcA1 LEU 175 HB3 -0.02 0.03 0.12 -0.04 1.64 1.73 4blcA1 LEU 175 HG 0.02 0.07 -0.39 -0.04 1.64 1.29 4blcA1 LEU 175 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 4blcA1 LEU 175 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 4blcA1 LYS 176 H -0.05 0.14 0.16 -0.55 8.42 8.12 4blcA1 LYS 176 HA -0.10 0.32 0.65 -0.75 4.32 4.44 4blcA1 LYS 176 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 4blcA1 LYS 176 HB3 -0.05 0.09 0.06 -0.04 1.79 1.85 4blcA1 LYS 176 HG2 -0.07 -0.11 0.10 -0.04 1.46 1.34 4blcA1 LYS 176 HG3 -0.04 0.00 0.06 -0.04 1.46 1.43 4blcA1 LYS 176 HD2 -0.12 0.20 -0.07 -0.04 1.69 1.66 4blcA1 LYS 176 HD3 -0.11 -0.04 -0.05 -0.04 1.68 1.44 4blcA1 LYS 176 HE2 -0.07 -0.07 0.02 -0.04 2.99 2.83 4blcA1 LYS 176 HE3 -0.11 0.10 0.04 -0.04 2.99 2.98 4blcA1 ASP 177 H -0.08 0.37 0.15 -0.55 8.40 8.30 4blcA1 ASP 177 HA -0.01 0.26 0.97 -0.75 4.63 5.10 4blcA1 ASP 177 HB2 -0.04 0.06 -0.02 -0.04 2.71 2.67 4blcA1 ASP 177 HB3 -0.06 0.01 0.22 -0.04 2.70 2.83 4blcA1 PRO 178 HA 0.01 0.11 0.39 -0.51 4.44 4.44 4blcA1 PRO 178 HB2 0.07 0.01 -0.20 -0.04 2.28 2.12 4blcA1 PRO 178 HB3 0.02 0.14 0.03 -0.04 2.02 2.16 4blcA1 PRO 178 HG2 0.04 0.10 0.02 -0.04 2.03 2.16 4blcA1 PRO 178 HG3 0.11 0.10 0.02 -0.04 2.03 2.22 4blcA1 PRO 178 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 4blcA1 PRO 178 HD3 0.03 0.36 0.14 -0.04 3.65 4.15 4blcA1 ASP 179 H 0.02 0.17 -0.24 -0.55 8.40 7.80 4blcA1 ASP 179 HA 0.04 0.00 0.43 -0.75 4.63 4.34 4blcA1 ASP 179 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 4blcA1 ASP 179 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 4blcA1 MET 180 H -0.03 0.09 -0.21 -0.55 8.47 7.78 4blcA1 MET 180 HA -0.02 -0.03 0.35 -0.75 4.52 4.07 4blcA1 MET 180 HB2 -0.10 0.16 0.24 -0.04 2.15 2.42 4blcA1 MET 180 HB3 -0.15 0.20 0.06 -0.04 2.03 2.11 4blcA1 MET 180 HG2 -0.05 -0.02 0.03 -0.04 2.63 2.55 4blcA1 MET 180 HG3 -0.03 -0.14 0.05 -0.04 2.56 2.40 4blcA1 MET 180 HE3 -0.14 0.07 -0.19 -0.04 2.10 1.80 4blcA1 VAL 181 H -0.17 0.42 -0.09 -0.55 8.24 7.85 4blcA1 VAL 181 HA -0.54 0.10 0.33 -0.75 4.13 3.26 4blcA1 VAL 181 HB -0.45 -0.03 0.14 -0.04 2.12 1.74 4blcA1 VAL 181 HG13 -1.30 -0.02 -0.16 -0.04 0.97 -0.56 4blcA1 VAL 181 HG23 -0.32 0.06 0.02 -0.04 0.95 0.67 4blcA1 TRP 182 H 0.00 0.76 0.01 -0.55 7.97 8.19 4blcA1 TRP 182 HA 0.20 0.04 0.55 -0.75 4.62 4.66 4blcA1 TRP 182 HB2 -0.06 0.04 0.07 -0.04 3.23 3.24 4blcA1 TRP 182 HB3 0.02 -0.04 -0.02 -0.04 3.23 3.15 4blcA1 TRP 182 HD1 -0.19 0.06 0.01 -0.04 7.22 7.05 4blcA1 TRP 182 HE1 -0.94 0.05 -0.28 -0.04 10.20 8.99 4blcA1 TRP 182 HE3 0.28 -0.06 -0.04 -0.04 7.59 7.73 4blcA1 TRP 182 HZ2 0.43 0.04 -0.02 -0.04 7.44 7.85 4blcA1 TRP 182 HZ3 0.16 -0.01 -0.09 -0.04 7.13 7.15 4blcA1 TRP 182 HH2 -0.25 0.02 -0.04 -0.04 7.19 6.88 4blcA1 ASP 183 H 0.09 0.80 -0.05 -0.55 8.40 8.70 4blcA1 ASP 183 HA 0.07 -0.04 0.40 -0.75 4.63 4.31 4blcA1 ASP 183 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 4blcA1 ASP 183 HB3 0.08 0.08 0.10 -0.04 2.70 2.92 4blcA1 PHE 184 H 0.13 0.46 -0.27 -0.55 8.34 8.11 4blcA1 PHE 184 HA 0.02 -0.00 0.33 -0.75 4.62 4.22 4blcA1 PHE 184 HB2 -0.10 0.05 0.11 -0.04 3.15 3.17 4blcA1 PHE 184 HB3 -0.25 0.15 0.15 -0.04 3.06 3.07 4blcA1 PHE 184 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 4blcA1 PHE 184 HE2 -0.04 -0.05 -0.10 -0.04 7.38 7.15 4blcA1 PHE 184 HZ 0.06 -0.10 -0.09 -0.04 7.32 7.15 4blcA1 TRP 185 H 0.13 0.58 0.01 -0.55 7.97 8.15 4blcA1 TRP 185 HA -0.12 0.00 0.32 -0.75 4.62 4.07 4blcA1 TRP 185 HB2 -0.02 0.08 0.16 -0.04 3.23 3.40 4blcA1 TRP 185 HB3 0.06 -0.04 -0.10 -0.04 3.23 3.11 4blcA1 TRP 185 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.14 4blcA1 TRP 185 HE1 -0.68 -0.07 -0.03 -0.04 10.20 9.38 4blcA1 TRP 185 HE3 -1.65 -0.03 -0.12 -0.04 7.59 5.75 4blcA1 TRP 185 HZ2 -0.61 -0.03 -0.06 -0.04 7.44 6.70 4blcA1 TRP 185 HZ3 -0.55 0.00 -0.08 -0.04 7.13 6.47 4blcA1 TRP 185 HH2 -0.00 0.03 -0.06 -0.04 7.19 7.12 4blcA1 SER 186 H 0.27 0.75 -0.26 -0.55 8.46 8.68 4blcA1 SER 186 HA 0.06 -0.05 0.27 -0.75 4.49 4.01 4blcA1 SER 186 HB2 0.05 -0.16 -0.03 -0.04 3.95 3.77 4blcA1 SER 186 HB3 0.17 0.21 0.13 -0.04 3.93 4.40 4blcA1 LEU 187 H -0.01 0.48 -0.29 -0.55 8.37 8.01 4blcA1 LEU 187 HA -0.02 0.01 0.53 -0.75 4.35 4.11 4blcA1 LEU 187 HB2 -0.11 0.14 0.13 -0.04 1.64 1.76 4blcA1 LEU 187 HB3 -0.05 -0.13 0.10 -0.04 1.64 1.52 4blcA1 LEU 187 HG 0.05 0.18 0.09 -0.04 1.64 1.92 4blcA1 LEU 187 HD13 0.06 -0.04 -0.04 -0.04 0.93 0.86 4blcA1 LEU 187 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 4blcA1 ARG 188 H -0.13 0.49 -0.42 -0.55 8.46 7.84 4blcA1 ARG 188 HA -0.11 0.14 0.97 -0.75 4.34 4.58 4blcA1 ARG 188 HB2 -0.35 0.03 0.17 -0.04 1.90 1.71 4blcA1 ARG 188 HB3 -0.17 -0.14 0.12 -0.04 1.80 1.57 4blcA1 ARG 188 HG2 -0.57 0.11 -0.27 -0.04 1.67 0.90 4blcA1 ARG 188 HG3 -0.84 -0.08 -0.07 -0.04 1.67 0.63 4blcA1 ARG 188 HD2 -0.13 0.28 -0.14 -0.04 3.22 3.19 4blcA1 ARG 188 HD3 -0.13 -0.06 -0.07 -0.04 3.22 2.92 4blcA1 PRO 189 HA -0.11 0.08 0.39 -0.51 4.44 4.30 4blcA1 PRO 189 HB2 -0.06 -0.02 -0.03 -0.04 2.28 2.12 4blcA1 PRO 189 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 4blcA1 PRO 189 HG2 -0.05 -0.02 0.01 -0.04 2.03 1.93 4blcA1 PRO 189 HG3 -0.07 0.17 0.03 -0.04 2.03 2.12 4blcA1 PRO 189 HD2 -0.05 0.03 0.08 -0.04 3.68 3.69 4blcA1 PRO 189 HD3 -0.06 0.29 -0.62 -0.04 3.65 3.21 4blcA1 GLU 190 H -0.05 0.10 -0.62 -0.55 8.60 7.49 4blcA1 GLU 190 HA -0.03 0.08 0.54 -0.75 4.29 4.12 4blcA1 GLU 190 HB2 0.00 -0.02 0.10 -0.04 2.09 2.14 4blcA1 GLU 190 HB3 -0.01 0.02 0.09 -0.04 1.99 2.06 4blcA1 GLU 190 HG2 0.00 0.37 -0.06 -0.04 2.34 2.61 4blcA1 GLU 190 HG3 0.03 -0.25 0.04 -0.04 2.34 2.12 4blcA1 SER 191 H -0.06 0.43 -0.16 -0.55 8.46 8.13 4blcA1 SER 191 HA -0.07 0.14 0.71 -0.75 4.49 4.52 4blcA1 SER 191 HB2 -0.07 -0.16 0.12 -0.04 3.95 3.80 4blcA1 SER 191 HB3 0.09 0.08 0.16 -0.04 3.93 4.22 4blcA1 LEU 192 H -0.11 0.42 -0.28 -0.55 8.37 7.86 4blcA1 LEU 192 HA -0.12 0.00 0.26 -0.75 4.35 3.74 4blcA1 LEU 192 HB2 -0.06 0.17 0.18 -0.04 1.64 1.89 4blcA1 LEU 192 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.47 4blcA1 LEU 192 HG -0.18 -0.01 0.11 -0.04 1.64 1.52 4blcA1 LEU 192 HD13 -0.11 0.04 0.05 -0.04 0.93 0.87 4blcA1 LEU 192 HD23 -0.41 -0.04 -0.12 -0.04 0.89 0.27 4blcA1 HIS 193 H 0.03 0.27 -0.21 -0.55 8.41 7.95 4blcA1 HIS 193 HA -0.03 -0.00 0.31 -0.75 4.63 4.15 4blcA1 HIS 193 HB2 -0.10 0.08 0.10 -0.04 3.26 3.31 4blcA1 HIS 193 HB3 -0.16 0.02 0.05 -0.04 3.20 3.07 4blcA1 HIS 193 HD2 -0.11 0.57 0.03 -0.04 6.97 7.42 4blcA1 HIS 193 HE1 -0.09 0.00 -0.15 -0.04 7.75 7.47 4blcA1 GLN 194 H -0.21 0.26 -0.17 -0.55 8.47 7.80 4blcA1 GLN 194 HA -0.41 0.02 0.29 -0.75 4.36 3.50 4blcA1 GLN 194 HB2 -0.73 0.16 -0.19 -0.04 2.15 1.35 4blcA1 GLN 194 HB3 -1.71 0.02 -0.17 -0.04 2.02 0.13 4blcA1 GLN 194 HG2 -0.62 0.02 -0.36 -0.04 2.40 1.40 4blcA1 GLN 194 HG3 -1.40 -0.14 -0.28 -0.04 2.39 0.53 4blcA1 GLN 194 HE21 -0.36 0.02 -0.12 -0.04 6.97 6.48 4blcA1 GLN 194 HE22 -1.23 0.02 -0.19 -0.04 7.69 6.25 4blcA1 VAL 195 H -0.23 0.76 -0.07 -0.55 8.24 8.14 4blcA1 VAL 195 HA 0.02 -0.01 0.30 -0.75 4.13 3.69 4blcA1 VAL 195 HB -0.16 0.09 -0.04 -0.04 2.12 1.97 4blcA1 VAL 195 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.69 4blcA1 VAL 195 HG23 -1.22 0.04 -0.05 -0.04 0.95 -0.32 4blcA1 SER 196 H 0.10 0.56 -0.49 -0.55 8.46 8.08 4blcA1 SER 196 HA 0.38 -0.01 0.35 -0.75 4.49 4.46 4blcA1 SER 196 HB2 0.23 0.24 0.17 -0.04 3.95 4.55 4blcA1 SER 196 HB3 0.45 -0.09 -0.11 -0.04 3.93 4.13 4blcA1 PHE 197 H 0.10 0.44 -0.12 -0.55 8.34 8.21 4blcA1 PHE 197 HA -0.06 -0.01 0.52 -0.75 4.62 4.31 4blcA1 PHE 197 HB2 -0.45 0.01 0.05 -0.04 3.15 2.72 4blcA1 PHE 197 HB3 -0.24 0.09 0.15 -0.04 3.06 3.02 4blcA1 PHE 197 HD2 -0.21 0.01 -0.34 -0.04 7.28 6.70 4blcA1 PHE 197 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 4blcA1 PHE 197 HZ 0.07 0.09 0.03 -0.04 7.32 7.47 4blcA1 LEU 198 H 0.15 0.95 0.04 -0.55 8.37 8.97 4blcA1 LEU 198 HA 0.19 -0.00 0.19 -0.75 4.35 3.97 4blcA1 LEU 198 HB2 0.12 -0.05 -0.05 -0.04 1.64 1.63 4blcA1 LEU 198 HB3 0.21 0.05 0.07 -0.04 1.64 1.93 4blcA1 LEU 198 HG -0.22 0.04 -0.31 -0.04 1.64 1.12 4blcA1 LEU 198 HD13 0.10 -0.00 -0.11 -0.04 0.93 0.87 4blcA1 LEU 198 HD23 0.39 -0.01 -0.10 -0.04 0.89 1.13 4blcA1 PHE 199 H 0.44 0.53 -0.25 -0.55 8.34 8.50 4blcA1 PHE 199 HA 0.15 0.12 0.57 -0.75 4.62 4.71 4blcA1 PHE 199 HB2 0.20 0.13 0.08 -0.04 3.15 3.52 4blcA1 PHE 199 HB3 0.16 -0.05 0.13 -0.04 3.06 3.26 4blcA1 PHE 199 HD2 0.17 0.05 -0.11 -0.04 7.28 7.35 4blcA1 PHE 199 HE2 0.29 0.03 -0.05 -0.04 7.38 7.62 4blcA1 PHE 199 HZ 0.60 -0.03 -0.03 -0.04 7.32 7.82 4blcA1 SER 200 H 0.24 0.38 -0.75 -0.55 8.46 7.78 4blcA1 SER 200 HA 0.13 0.01 0.47 -0.75 4.49 4.34 4blcA1 SER 200 HB2 0.10 -0.13 0.18 -0.04 3.95 4.05 4blcA1 SER 200 HB3 0.26 0.30 0.20 -0.04 3.93 4.65 4blcA1 ASP 201 H 0.02 0.09 0.14 -0.55 8.40 8.10 4blcA1 ASP 201 HA 0.04 0.17 0.49 -0.75 4.63 4.58 4blcA1 ASP 201 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 4blcA1 ASP 201 HB3 0.01 0.02 -0.05 -0.04 2.70 2.64 4blcA1 ARG 202 H 0.02 0.06 -0.09 -0.55 8.46 7.90 4blcA1 ARG 202 HA 0.10 0.06 0.34 -0.75 4.34 4.09 4blcA1 ARG 202 HB2 0.18 0.09 -0.04 -0.04 1.90 2.08 4blcA1 ARG 202 HB3 0.30 0.07 0.06 -0.04 1.80 2.19 4blcA1 ARG 202 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.53 4blcA1 ARG 202 HG3 -0.20 -0.01 0.04 -0.04 1.67 1.46 4blcA1 ARG 202 HD2 0.12 0.04 0.02 -0.04 3.22 3.36 4blcA1 ARG 202 HD3 0.16 0.04 0.03 -0.04 3.22 3.41 4blcA1 GLY 203 H 0.11 0.21 -0.73 -0.55 8.43 7.48 4blcA1 GLY 203 HA2 0.12 -0.06 0.26 -0.51 4.01 3.82 4blcA1 GLY 203 HA3 0.04 0.25 0.30 -0.51 4.01 4.09 4blcA1 ILE 204 H 0.06 0.15 -0.83 -0.55 8.25 7.08 4blcA1 ILE 204 HA 0.04 0.26 0.66 -0.75 4.18 4.38 4blcA1 ILE 204 HB 0.00 -0.03 0.11 -0.04 1.89 1.94 4blcA1 ILE 204 HG12 -0.01 0.17 -0.46 -0.04 1.49 1.14 4blcA1 ILE 204 HG13 0.00 -0.10 -0.69 -0.04 1.21 0.38 4blcA1 ILE 204 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.66 4blcA1 ILE 204 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 4blcA1 PRO 205 HA 0.08 -0.00 0.58 -0.51 4.44 4.58 4blcA1 PRO 205 HB2 0.11 0.21 -0.08 -0.04 2.28 2.48 4blcA1 PRO 205 HB3 0.13 0.02 0.11 -0.04 2.02 2.24 4blcA1 PRO 205 HG2 0.09 -0.05 -0.06 -0.04 2.03 1.97 4blcA1 PRO 205 HG3 0.13 0.03 0.01 -0.04 2.03 2.16 4blcA1 PRO 205 HD2 0.08 0.15 0.07 -0.04 3.68 3.94 4blcA1 PRO 205 HD3 0.11 0.36 0.05 -0.04 3.65 4.14 4blcA1 ASP 206 H 0.10 0.84 0.32 -0.55 8.40 9.12 4blcA1 ASP 206 HA 0.08 0.02 0.56 -0.75 4.63 4.53 4blcA1 ASP 206 HB2 -0.00 0.01 -0.30 -0.04 2.71 2.37 4blcA1 ASP 206 HB3 0.03 0.05 0.12 -0.04 2.70 2.85 4blcA1 GLY 207 H 0.10 0.35 -0.28 -0.55 8.43 8.05 4blcA1 GLY 207 HA2 -0.14 -0.03 0.19 -0.51 4.01 3.52 4blcA1 GLY 207 HA3 -0.04 0.07 0.44 -0.51 4.01 3.97 4blcA1 HIS 208 H -0.52 0.10 0.08 -0.55 8.41 7.53 4blcA1 HIS 208 HA -0.25 0.21 0.42 -0.75 4.63 4.26 4blcA1 HIS 208 HB2 -0.86 -0.01 -0.03 -0.04 3.26 2.32 4blcA1 HIS 208 HB3 -2.13 0.08 -0.04 -0.04 3.20 1.07 4blcA1 HIS 208 HD2 -0.16 0.06 -0.12 -0.04 6.97 6.71 4blcA1 HIS 208 HE1 0.05 0.09 -0.19 -0.04 7.75 7.66 4blcA1 ARG 209 H -0.20 0.02 -0.11 -0.55 8.46 7.62 4blcA1 ARG 209 HA -0.03 0.08 0.31 -0.75 4.34 3.95 4blcA1 ARG 209 HB2 -0.32 -0.05 0.05 -0.04 1.90 1.55 4blcA1 ARG 209 HB3 -0.64 0.07 -0.07 -0.04 1.80 1.12 4blcA1 ARG 209 HG2 -0.22 0.01 0.06 -0.04 1.67 1.48 4blcA1 ARG 209 HG3 -0.04 -0.03 0.00 -0.04 1.67 1.56 4blcA1 ARG 209 HD2 -0.06 0.13 0.01 -0.04 3.22 3.26 4blcA1 ARG 209 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 4blcA1 HIS 210 H -0.07 0.17 -0.67 -0.55 8.41 7.29 4blcA1 HIS 210 HA -0.00 0.21 0.80 -0.75 4.63 4.88 4blcA1 HIS 210 HB2 0.03 0.02 0.18 -0.04 3.26 3.45 4blcA1 HIS 210 HB3 0.02 -0.04 0.18 -0.04 3.20 3.32 4blcA1 HIS 210 HD2 -0.04 0.41 -0.17 -0.04 6.97 7.13 4blcA1 HIS 210 HE1 -0.01 -0.07 -0.04 -0.04 7.75 7.58 4blcA1 MET 211 H 0.26 0.39 -0.24 -0.55 8.47 8.33 4blcA1 MET 211 HA 0.22 -0.03 0.59 -0.75 4.52 4.54 4blcA1 MET 211 HB2 0.23 -0.02 0.15 -0.04 2.15 2.47 4blcA1 MET 211 HB3 0.19 0.05 -0.29 -0.04 2.03 1.94 4blcA1 MET 211 HG2 0.24 0.15 -0.08 -0.04 2.63 2.90 4blcA1 MET 211 HG3 0.30 0.17 -0.32 -0.04 2.56 2.67 4blcA1 MET 211 HE3 0.12 -0.00 -0.11 -0.04 2.10 2.07 4blcA1 ASP 212 H 0.23 0.11 0.17 -0.55 8.40 8.36 4blcA1 ASP 212 HA 0.32 0.07 0.78 -0.75 4.63 5.04 4blcA1 ASP 212 HB2 0.05 0.04 0.05 -0.04 2.71 2.81 4blcA1 ASP 212 HB3 -0.48 0.08 0.03 -0.04 2.70 2.29 4blcA1 GLY 213 H -0.56 0.50 0.30 -0.55 8.43 8.13 4blcA1 GLY 213 HA2 -0.36 0.32 0.83 -0.51 4.01 4.29 4blcA1 GLY 213 HA3 -1.77 0.01 0.28 -0.51 4.01 2.02 4blcA1 TYR 214 H -0.34 0.49 0.31 -0.55 8.29 8.21 4blcA1 TYR 214 HA -0.26 0.18 0.89 -0.75 4.56 4.61 4blcA1 TYR 214 HB2 -0.16 0.15 -0.24 -0.04 3.06 2.77 4blcA1 TYR 214 HB3 -0.20 -0.12 0.08 -0.04 2.98 2.70 4blcA1 TYR 214 HD2 -0.10 0.03 -0.39 -0.04 7.15 6.65 4blcA1 TYR 214 HE2 0.22 0.09 -0.18 -0.04 6.85 6.94 4blcA1 GLY 215 H 0.10 0.59 0.35 -0.55 8.43 8.93 4blcA1 GLY 215 HA2 0.13 0.11 0.62 -0.51 4.01 4.36 4blcA1 GLY 215 HA3 0.33 -0.02 0.36 -0.51 4.01 4.16 4blcA1 SER 216 H -0.04 0.02 0.00 -0.55 8.46 7.90 4blcA1 SER 216 HA -0.21 0.15 0.44 -0.75 4.49 4.11 4blcA1 SER 216 HB2 -0.36 0.23 0.29 -0.04 3.95 4.07 4blcA1 SER 216 HB3 -0.35 -0.06 -0.12 -0.04 3.93 3.35 4blcA1 HIS 217 H -0.21 0.52 -0.12 -0.55 8.41 8.06 4blcA1 HIS 217 HA -0.21 0.02 0.42 -0.75 4.63 4.10 4blcA1 HIS 217 HB2 -0.77 0.05 -0.08 -0.04 3.26 2.42 4blcA1 HIS 217 HB3 -0.55 -0.05 0.15 -0.04 3.20 2.71 4blcA1 HIS 217 HD2 0.01 0.11 0.03 -0.04 6.97 7.07 4blcA1 HIS 217 HE1 -0.11 -0.13 -0.15 -0.04 7.75 7.32 4blcA1 THR 218 H -0.21 0.02 0.22 -0.55 8.28 7.76 4blcA1 THR 218 HA -0.26 0.39 0.95 -0.75 4.39 4.72 4blcA1 THR 218 HB 0.00 -0.20 0.14 -0.04 4.32 4.22 4blcA1 THR 218 HG23 0.06 0.03 -0.00 -0.04 1.22 1.27 4blcA1 PHE 219 H 0.19 0.48 0.31 -0.55 8.34 8.76 4blcA1 PHE 219 HA 0.13 0.07 0.81 -0.75 4.62 4.88 4blcA1 PHE 219 HB2 0.15 -0.08 -0.09 -0.04 3.15 3.09 4blcA1 PHE 219 HB3 0.18 0.32 0.17 -0.04 3.06 3.68 4blcA1 PHE 219 HD2 0.12 0.06 -0.17 -0.04 7.28 7.25 4blcA1 PHE 219 HE2 0.14 -0.00 -0.13 -0.04 7.38 7.35 4blcA1 PHE 219 HZ 0.18 0.05 -0.06 -0.04 7.32 7.45 4blcA1 LYS 220 H 0.32 0.81 0.15 -0.55 8.42 9.15 4blcA1 LYS 220 HA 0.27 0.22 1.03 -0.75 4.32 5.08 4blcA1 LYS 220 HB2 0.35 -0.05 -0.11 -0.04 1.87 2.02 4blcA1 LYS 220 HB3 0.21 0.10 -0.05 -0.04 1.79 2.01 4blcA1 LYS 220 HG2 0.03 -0.08 -0.29 -0.04 1.46 1.07 4blcA1 LYS 220 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.33 4blcA1 LYS 220 HD2 -0.15 -0.06 -0.11 -0.04 1.69 1.33 4blcA1 LYS 220 HD3 0.26 -0.03 -0.10 -0.04 1.68 1.77 4blcA1 LYS 220 HE2 0.19 0.03 -0.07 -0.04 2.99 3.10 4blcA1 LYS 220 HE3 0.10 -0.05 -0.08 -0.04 2.99 2.92 4blcA1 LEU 221 H 0.09 0.95 0.43 -0.55 8.37 9.30 4blcA1 LEU 221 HA 0.06 0.18 0.98 -0.75 4.35 4.81 4blcA1 LEU 221 HB2 0.07 -0.02 0.07 -0.04 1.64 1.72 4blcA1 LEU 221 HB3 0.08 0.13 -0.15 -0.04 1.64 1.66 4blcA1 LEU 221 HG 0.02 -0.07 -0.25 -0.04 1.64 1.31 4blcA1 LEU 221 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.59 4blcA1 LEU 221 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 4blcA1 VAL 222 H 0.02 0.41 0.23 -0.55 8.24 8.35 4blcA1 VAL 222 HA -0.05 0.25 0.91 -0.75 4.13 4.49 4blcA1 VAL 222 HB 0.01 -0.10 0.02 -0.04 2.12 2.01 4blcA1 VAL 222 HG13 0.04 0.05 -0.19 -0.04 0.97 0.83 4blcA1 VAL 222 HG23 -0.04 -0.00 -0.30 -0.04 0.95 0.56 4blcA1 ASN 223 H -0.01 0.32 0.08 -0.55 8.53 8.37 4blcA1 ASN 223 HA 0.02 0.14 0.66 -0.75 4.76 4.82 4blcA1 ASN 223 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.78 4blcA1 ASN 223 HB3 -0.00 0.26 -0.34 -0.04 2.79 2.67 4blcA1 ASN 223 HD21 -0.04 -0.09 0.03 -0.04 7.03 6.89 4blcA1 ASN 223 HD22 -0.06 0.40 0.05 -0.04 7.74 8.09 4blcA1 ALA 224 H -0.00 0.24 0.08 -0.55 8.40 8.17 4blcA1 ALA 224 HA 0.00 0.17 0.40 -0.75 4.34 4.15 4blcA1 ALA 224 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 4blcA1 ASP 225 H -0.01 0.06 -0.15 -0.55 8.40 7.75 4blcA1 ASP 225 HA -0.01 0.20 0.67 -0.75 4.63 4.75 4blcA1 ASP 225 HB2 -0.02 -0.03 -0.02 -0.04 2.71 2.60 4blcA1 ASP 225 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 4blcA1 GLY 226 H 0.01 0.32 -0.61 -0.55 8.43 7.60 4blcA1 GLY 226 HA2 0.06 0.11 0.21 -0.51 4.01 3.88 4blcA1 GLY 226 HA3 0.04 0.12 0.52 -0.51 4.01 4.18 4blcA1 GLU 227 H -0.01 -0.07 -0.15 -0.55 8.60 7.83 4blcA1 GLU 227 HA -0.05 0.13 0.74 -0.75 4.29 4.36 4blcA1 GLU 227 HB2 -0.04 -0.12 0.10 -0.04 2.09 1.99 4blcA1 GLU 227 HB3 -0.06 0.10 0.01 -0.04 1.99 1.99 4blcA1 GLU 227 HG2 -0.05 0.00 0.00 -0.04 2.34 2.26 4blcA1 GLU 227 HG3 -0.04 0.07 -0.07 -0.04 2.34 2.26 4blcA1 ALA 228 H -0.27 0.13 0.21 -0.55 8.40 7.93 4blcA1 ALA 228 HA -0.18 0.55 1.13 -0.75 4.34 5.08 4blcA1 ALA 228 HB3 -0.89 -0.03 0.02 -0.04 1.41 0.47 4blcA1 VAL 229 H -0.02 0.58 0.42 -0.55 8.24 8.67 4blcA1 VAL 229 HA 0.18 -0.05 0.71 -0.75 4.13 4.22 4blcA1 VAL 229 HB 0.15 0.07 -0.04 -0.04 2.12 2.25 4blcA1 VAL 229 HG13 0.14 0.01 -0.00 -0.04 0.97 1.07 4blcA1 VAL 229 HG23 0.18 -0.01 -0.12 -0.04 0.95 0.95 4blcA1 TYR 230 H 0.19 0.43 0.32 -0.55 8.29 8.68 4blcA1 TYR 230 HA 0.18 0.31 0.99 -0.75 4.56 5.29 4blcA1 TYR 230 HB2 0.15 0.06 0.16 -0.04 3.06 3.38 4blcA1 TYR 230 HB3 0.31 0.03 0.07 -0.04 2.98 3.34 4blcA1 TYR 230 HD2 -0.04 0.12 -0.14 -0.04 7.15 7.05 4blcA1 TYR 230 HE2 -0.34 0.03 -0.06 -0.04 6.85 6.44 4blcA1 CYS 231 H 0.24 0.58 0.41 -0.55 8.50 9.18 4blcA1 CYS 231 HA 0.17 0.28 0.88 -0.75 4.58 5.15 4blcA1 CYS 231 HB2 -0.21 0.09 0.18 -0.04 2.97 2.99 4blcA1 CYS 231 HB3 -0.04 -0.05 -0.29 -0.04 2.97 2.55 4blcA1 LYS 232 H -0.24 0.39 0.41 -0.55 8.42 8.42 4blcA1 LYS 232 HA -0.22 0.24 0.79 -0.75 4.32 4.37 4blcA1 LYS 232 HB2 -0.26 -0.08 0.07 -0.04 1.87 1.55 4blcA1 LYS 232 HB3 -0.44 0.01 0.02 -0.04 1.79 1.35 4blcA1 LYS 232 HG2 -1.47 0.00 -0.59 -0.04 1.46 -0.64 4blcA1 LYS 232 HG3 -1.90 -0.05 -0.14 -0.04 1.46 -0.67 4blcA1 LYS 232 HD2 -0.52 -0.05 -0.05 -0.04 1.69 1.04 4blcA1 LYS 232 HD3 -0.60 0.16 -0.15 -0.04 1.68 1.05 4blcA1 LYS 232 HE2 -2.14 -0.09 -0.13 -0.04 2.99 0.59 4blcA1 LYS 232 HE3 -0.75 -0.09 -0.03 -0.04 2.99 2.08 4blcA1 PHE 233 H 0.08 0.17 0.18 -0.55 8.34 8.22 4blcA1 PHE 233 HA 0.12 0.32 1.12 -0.75 4.62 5.42 4blcA1 PHE 233 HB2 0.03 -0.10 0.12 -0.04 3.15 3.16 4blcA1 PHE 233 HB3 0.08 0.06 -0.08 -0.04 3.06 3.08 4blcA1 PHE 233 HD2 -0.06 0.04 -0.06 -0.04 7.28 7.16 4blcA1 PHE 233 HE2 -0.18 0.02 -0.14 -0.04 7.38 7.03 4blcA1 PHE 233 HZ -0.03 0.02 -0.13 -0.04 7.32 7.14 4blcA1 HIS 234 H 0.46 0.73 0.28 -0.55 8.41 9.33 4blcA1 HIS 234 HA 0.06 0.24 1.02 -0.75 4.63 5.20 4blcA1 HIS 234 HB2 0.16 -0.08 0.02 -0.04 3.26 3.32 4blcA1 HIS 234 HB3 0.07 0.04 0.02 -0.04 3.20 3.28 4blcA1 HIS 234 HD2 0.09 0.06 -0.39 -0.04 6.97 6.69 4blcA1 HIS 234 HE1 0.13 -0.00 -0.07 -0.04 7.75 7.77 4blcA1 TYR 235 H -0.36 0.61 0.11 -0.55 8.29 8.09 4blcA1 TYR 235 HA 0.23 0.42 0.97 -0.75 4.56 5.43 4blcA1 TYR 235 HB2 0.01 -0.01 -0.12 -0.04 3.06 2.90 4blcA1 TYR 235 HB3 -0.00 -0.00 -0.15 -0.04 2.98 2.78 4blcA1 TYR 235 HD2 -0.69 -0.06 -0.31 -0.04 7.15 6.04 4blcA1 TYR 235 HE2 -1.64 0.03 -0.29 -0.04 6.85 4.91 4blcA1 LYS 236 H 0.37 0.42 0.19 -0.55 8.42 8.85 4blcA1 LYS 236 HA 0.22 0.02 0.72 -0.75 4.32 4.53 4blcA1 LYS 236 HB2 0.21 0.02 0.14 -0.04 1.87 2.20 4blcA1 LYS 236 HB3 0.12 0.10 -0.02 -0.04 1.79 1.96 4blcA1 LYS 236 HG2 0.09 -0.01 0.02 -0.04 1.46 1.52 4blcA1 LYS 236 HG3 0.06 -0.04 -0.06 -0.04 1.46 1.37 4blcA1 LYS 236 HD2 -0.18 -0.01 -0.04 -0.04 1.69 1.42 4blcA1 LYS 236 HD3 -0.12 0.02 -0.01 -0.04 1.68 1.53 4blcA1 LYS 236 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 4blcA1 LYS 236 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.01 4blcA1 THR 237 H 0.20 0.07 0.06 -0.55 8.28 8.06 4blcA1 THR 237 HA -1.21 0.14 0.48 -0.75 4.39 3.04 4blcA1 THR 237 HB -0.06 0.30 0.05 -0.04 4.32 4.57 4blcA1 THR 237 HG23 0.10 -0.05 -0.29 -0.04 1.22 0.94 4blcA1 ASP 238 H -0.58 0.62 0.48 -0.55 8.40 8.37 4blcA1 ASP 238 HA -0.06 0.08 0.68 -0.75 4.63 4.58 4blcA1 ASP 238 HB2 -0.19 0.10 0.18 -0.04 2.71 2.76 4blcA1 ASP 238 HB3 -0.06 -0.03 0.10 -0.04 2.70 2.66 4blcA1 GLN 239 H -0.34 0.07 -0.04 -0.55 8.47 7.62 4blcA1 GLN 239 HA -0.06 0.12 0.56 -0.75 4.36 4.21 4blcA1 GLN 239 HB2 -0.28 0.27 0.06 -0.04 2.15 2.16 4blcA1 GLN 239 HB3 -0.10 -0.02 0.07 -0.04 2.02 1.94 4blcA1 GLN 239 HG2 -0.32 -0.02 0.04 -0.04 2.40 2.06 4blcA1 GLN 239 HG3 -0.18 0.04 0.01 -0.04 2.39 2.22 4blcA1 GLN 239 HE21 -1.61 -0.02 0.17 -0.04 6.97 5.47 4blcA1 GLN 239 HE22 -0.69 0.69 0.27 -0.04 7.69 7.93 4blcA1 GLY 240 H -0.04 0.08 -0.71 -0.55 8.43 7.22 4blcA1 GLY 240 HA2 0.03 -0.06 0.26 -0.51 4.01 3.74 4blcA1 GLY 240 HA3 0.04 0.12 0.34 -0.51 4.01 4.00 4blcA1 ILE 241 H 0.06 0.03 0.07 -0.55 8.25 7.86 4blcA1 ILE 241 HA 0.12 0.12 0.29 -0.75 4.18 3.95 4blcA1 ILE 241 HB 0.05 -0.04 0.09 -0.04 1.89 1.96 4blcA1 ILE 241 HG12 0.09 -0.04 0.03 -0.04 1.49 1.53 4blcA1 ILE 241 HG13 0.10 -0.01 0.02 -0.04 1.21 1.28 4blcA1 ILE 241 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 4blcA1 ILE 241 HD13 0.15 0.02 -0.07 -0.04 0.88 0.94 4blcA1 LYS 242 H 0.10 0.40 0.17 -0.55 8.42 8.53 4blcA1 LYS 242 HA -0.04 -0.02 0.57 -0.75 4.32 4.08 4blcA1 LYS 242 HB2 -0.25 0.20 -0.40 -0.04 1.87 1.37 4blcA1 LYS 242 HB3 -0.35 -0.04 0.09 -0.04 1.79 1.46 4blcA1 LYS 242 HG2 -0.13 -0.03 0.12 -0.04 1.46 1.39 4blcA1 LYS 242 HG3 -0.33 0.01 -0.00 -0.04 1.46 1.10 4blcA1 LYS 242 HD2 -0.19 -0.04 -0.10 -0.04 1.69 1.33 4blcA1 LYS 242 HD3 -0.09 0.10 -0.01 -0.04 1.68 1.64 4blcA1 LYS 242 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.86 4blcA1 LYS 242 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 4blcA1 ASN 243 H -0.01 0.09 0.10 -0.55 8.53 8.17 4blcA1 ASN 243 HA 0.03 0.12 1.09 -0.75 4.76 5.24 4blcA1 ASN 243 HB2 0.01 -0.08 -0.09 -0.04 2.88 2.69 4blcA1 ASN 243 HB3 0.03 0.26 0.01 -0.04 2.79 3.05 4blcA1 ASN 243 HD21 0.03 -0.04 -0.18 -0.04 7.03 6.80 4blcA1 ASN 243 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 4blcA1 LEU 244 H 0.00 0.85 0.24 -0.55 8.37 8.92 4blcA1 LEU 244 HA -0.04 0.09 0.96 -0.75 4.35 4.61 4blcA1 LEU 244 HB2 -0.05 0.15 0.01 -0.04 1.64 1.71 4blcA1 LEU 244 HB3 -0.08 -0.18 0.02 -0.04 1.64 1.35 4blcA1 LEU 244 HG -0.03 0.15 -0.46 -0.04 1.64 1.27 4blcA1 LEU 244 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.58 4blcA1 LEU 244 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.69 4blcA1 SER 245 H -0.03 0.10 0.17 -0.55 8.46 8.15 4blcA1 SER 245 HA -0.01 0.17 0.51 -0.75 4.49 4.40 4blcA1 SER 245 HB2 -0.01 0.07 0.14 -0.04 3.95 4.11 4blcA1 SER 245 HB3 -0.02 0.11 0.17 -0.04 3.93 4.14 4blcA1 VAL 246 H 0.00 0.20 0.18 -0.55 8.24 8.08 4blcA1 VAL 246 HA -0.01 0.15 0.29 -0.75 4.13 3.80 4blcA1 VAL 246 HB 0.02 -0.06 0.11 -0.04 2.12 2.15 4blcA1 VAL 246 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 4blcA1 VAL 246 HG23 0.04 0.03 0.06 -0.04 0.95 1.05 4blcA1 GLU 247 H -0.01 -0.06 -0.57 -0.55 8.60 7.42 4blcA1 GLU 247 HA -0.02 0.15 0.42 -0.75 4.29 4.10 4blcA1 GLU 247 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 4blcA1 GLU 247 HB3 -0.02 0.02 -0.07 -0.04 1.99 1.88 4blcA1 GLU 247 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 4blcA1 GLU 247 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 4blcA1 ASP 248 H -0.04 0.10 -0.06 -0.55 8.40 7.85 4blcA1 ASP 248 HA -0.06 0.06 0.45 -0.75 4.63 4.33 4blcA1 ASP 248 HB2 -0.07 0.01 0.22 -0.04 2.71 2.82 4blcA1 ASP 248 HB3 -0.11 0.04 0.03 -0.04 2.70 2.62 4blcA1 ALA 249 H -0.08 0.39 -0.09 -0.55 8.40 8.08 4blcA1 ALA 249 HA -0.14 -0.06 0.28 -0.75 4.34 3.66 4blcA1 ALA 249 HB3 -0.07 0.12 -0.04 -0.04 1.41 1.38 4blcA1 ALA 250 H -0.07 0.29 -0.53 -0.55 8.40 7.55 4blcA1 ALA 250 HA -0.10 0.04 0.41 -0.75 4.34 3.94 4blcA1 ALA 250 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 4blcA1 ARG 251 H -0.13 0.52 -0.07 -0.55 8.46 8.23 4blcA1 ARG 251 HA -0.42 0.03 0.53 -0.75 4.34 3.73 4blcA1 ARG 251 HB2 -0.07 0.07 0.23 -0.04 1.90 2.09 4blcA1 ARG 251 HB3 -0.07 -0.06 0.25 -0.04 1.80 1.87 4blcA1 ARG 251 HG2 0.09 -0.05 -0.08 -0.04 1.67 1.58 4blcA1 ARG 251 HG3 0.06 -0.00 0.06 -0.04 1.67 1.74 4blcA1 ARG 251 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.21 4blcA1 ARG 251 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 4blcA1 LEU 252 H -0.13 0.49 0.01 -0.55 8.37 8.20 4blcA1 LEU 252 HA -0.02 -0.08 0.34 -0.75 4.35 3.83 4blcA1 LEU 252 HB2 -0.19 0.12 0.01 -0.04 1.64 1.54 4blcA1 LEU 252 HB3 -0.19 -0.04 -0.00 -0.04 1.64 1.36 4blcA1 LEU 252 HG -0.14 0.03 -0.02 -0.04 1.64 1.47 4blcA1 LEU 252 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.27 4blcA1 LEU 252 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.76 4blcA1 ALA 253 H -0.14 0.57 -0.59 -0.55 8.40 7.70 4blcA1 ALA 253 HA -0.03 -0.14 0.24 -0.75 4.34 3.65 4blcA1 ALA 253 HB3 -0.09 0.10 0.08 -0.04 1.41 1.45 4blcA1 HIS 254 H -0.26 0.49 -0.13 -0.55 8.41 7.96 4blcA1 HIS 254 HA 0.00 0.16 0.89 -0.75 4.63 4.93 4blcA1 HIS 254 HB2 0.00 -0.05 0.09 -0.04 3.26 3.27 4blcA1 HIS 254 HB3 0.00 -0.02 0.05 -0.04 3.20 3.18 4blcA1 HIS 254 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 4blcA1 HIS 254 HE1 -0.00 -0.12 0.02 -0.04 7.75 7.60 4blcA1 GLU 255 H 0.38 0.38 -0.04 -0.55 8.60 8.77 4blcA1 GLU 255 HA 0.10 0.03 0.44 -0.75 4.29 4.11 4blcA1 GLU 255 HB2 0.19 0.09 -0.05 -0.04 2.09 2.28 4blcA1 GLU 255 HB3 0.10 -0.05 0.01 -0.04 1.99 2.00 4blcA1 GLU 255 HG2 0.07 -0.03 -0.04 -0.04 2.34 2.30 4blcA1 GLU 255 HG3 0.07 0.02 0.02 -0.04 2.34 2.40 4blcA1 ASP 256 H 0.08 0.57 0.02 -0.55 8.40 8.52 4blcA1 ASP 256 HA 0.06 0.24 0.80 -0.75 4.63 4.98 4blcA1 ASP 256 HB2 0.10 0.05 -0.15 -0.04 2.71 2.67 4blcA1 ASP 256 HB3 0.16 -0.07 0.16 -0.04 2.70 2.91 4blcA1 PRO 257 HA 0.04 -0.01 0.48 -0.51 4.44 4.44 4blcA1 PRO 257 HB2 0.03 0.06 -0.00 -0.04 2.28 2.32 4blcA1 PRO 257 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 4blcA1 PRO 257 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 4blcA1 PRO 257 HG3 0.05 0.34 0.12 -0.04 2.03 2.49 4blcA1 PRO 257 HD2 0.04 0.05 0.05 -0.04 3.68 3.77 4blcA1 PRO 257 HD3 0.06 0.27 -0.53 -0.04 3.65 3.41 4blcA1 ASP 258 H 0.05 0.09 -0.67 -0.55 8.40 7.33 4blcA1 ASP 258 HA 0.06 0.23 0.90 -0.75 4.63 5.06 4blcA1 ASP 258 HB2 0.01 -0.00 0.05 -0.04 2.71 2.72 4blcA1 ASP 258 HB3 0.01 -0.06 0.16 -0.04 2.70 2.77 4blcA1 TYR 259 H 0.17 0.56 -0.18 -0.55 8.29 8.29 4blcA1 TYR 259 HA -0.00 0.03 0.34 -0.75 4.56 4.18 4blcA1 TYR 259 HB2 -0.01 0.12 0.13 -0.04 3.06 3.27 4blcA1 TYR 259 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.96 4blcA1 TYR 259 HD2 -0.04 -0.01 -0.17 -0.04 7.15 6.90 4blcA1 TYR 259 HE2 -0.02 0.00 -0.15 -0.04 6.85 6.64 4blcA1 GLY 260 H 0.10 0.15 -0.27 -0.55 8.43 7.87 4blcA1 GLY 260 HA2 -0.27 0.03 0.45 -0.51 4.01 3.71 4blcA1 GLY 260 HA3 -0.23 0.13 0.19 -0.51 4.01 3.59 4blcA1 LEU 261 H 0.08 0.13 -0.21 -0.55 8.37 7.83 4blcA1 LEU 261 HA 0.19 0.05 0.37 -0.75 4.35 4.20 4blcA1 LEU 261 HB2 0.06 0.02 0.16 -0.04 1.64 1.84 4blcA1 LEU 261 HB3 0.03 0.02 -0.00 -0.04 1.64 1.65 4blcA1 LEU 261 HG 0.15 0.03 -0.03 -0.04 1.64 1.75 4blcA1 LEU 261 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 4blcA1 LEU 261 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 4blcA1 ARG 262 H -0.01 0.64 -0.08 -0.55 8.46 8.46 4blcA1 ARG 262 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 4blcA1 ARG 262 HB2 -0.03 0.07 0.04 -0.04 1.90 1.93 4blcA1 ARG 262 HB3 -0.10 0.07 0.01 -0.04 1.80 1.74 4blcA1 ARG 262 HG2 -0.04 -0.06 -0.05 -0.04 1.67 1.48 4blcA1 ARG 262 HG3 -0.06 -0.02 0.00 -0.04 1.67 1.55 4blcA1 ARG 262 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 4blcA1 ARG 262 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.07 4blcA1 ASP 263 H -0.19 0.47 -0.28 -0.55 8.40 7.85 4blcA1 ASP 263 HA -0.14 0.01 0.41 -0.75 4.63 4.16 4blcA1 ASP 263 HB2 -0.57 -0.02 0.09 -0.04 2.71 2.17 4blcA1 ASP 263 HB3 -0.37 0.07 0.24 -0.04 2.70 2.60 4blcA1 LEU 264 H -0.00 0.58 -0.07 -0.55 8.37 8.33 4blcA1 LEU 264 HA 0.02 0.03 0.40 -0.75 4.35 4.05 4blcA1 LEU 264 HB2 0.09 -0.10 0.07 -0.04 1.64 1.66 4blcA1 LEU 264 HB3 0.17 0.11 0.13 -0.04 1.64 2.01 4blcA1 LEU 264 HG 0.13 0.03 -0.40 -0.04 1.64 1.35 4blcA1 LEU 264 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 4blcA1 LEU 264 HD23 0.22 -0.01 -0.23 -0.04 0.89 0.83 4blcA1 PHE 265 H 0.24 0.54 -0.10 -0.55 8.34 8.47 4blcA1 PHE 265 HA 0.09 0.04 0.35 -0.75 4.62 4.35 4blcA1 PHE 265 HB2 0.07 0.09 0.13 -0.04 3.15 3.40 4blcA1 PHE 265 HB3 0.04 -0.04 0.16 -0.04 3.06 3.18 4blcA1 PHE 265 HD2 0.09 0.00 -0.25 -0.04 7.28 7.08 4blcA1 PHE 265 HE2 0.11 0.03 -0.10 -0.04 7.38 7.37 4blcA1 PHE 265 HZ 0.11 0.04 -0.05 -0.04 7.32 7.38 4blcA1 ASN 266 H 0.28 0.50 -0.04 -0.55 8.53 8.73 4blcA1 ASN 266 HA 0.30 -0.08 0.34 -0.75 4.76 4.57 4blcA1 ASN 266 HB2 0.07 0.23 0.17 -0.04 2.88 3.31 4blcA1 ASN 266 HB3 0.08 0.01 -0.01 -0.04 2.79 2.83 4blcA1 ASN 266 HD21 0.01 -0.13 0.00 -0.04 7.03 6.87 4blcA1 ASN 266 HD22 0.01 0.09 -0.01 -0.04 7.74 7.79 4blcA1 ALA 267 H 0.06 0.49 -0.30 -0.55 8.40 8.11 4blcA1 ALA 267 HA 0.01 -0.02 0.31 -0.75 4.34 3.89 4blcA1 ALA 267 HB3 0.01 0.07 0.10 -0.04 1.41 1.55 4blcA1 ILE 268 H 0.06 0.52 -0.13 -0.55 8.25 8.15 4blcA1 ILE 268 HA 0.23 0.00 0.27 -0.75 4.18 3.93 4blcA1 ILE 268 HB -0.03 0.09 0.09 -0.04 1.89 2.00 4blcA1 ILE 268 HG12 0.22 0.14 -0.09 -0.04 1.49 1.72 4blcA1 ILE 268 HG13 0.12 0.04 -0.02 -0.04 1.21 1.30 4blcA1 ILE 268 HG23 0.08 -0.04 -0.41 -0.04 0.93 0.52 4blcA1 ILE 268 HD13 0.07 -0.05 -0.25 -0.04 0.88 0.62 4blcA1 ALA 269 H -0.04 0.71 0.02 -0.55 8.40 8.54 4blcA1 ALA 269 HA 0.01 -0.03 0.32 -0.75 4.34 3.89 4blcA1 ALA 269 HB3 0.14 -0.02 0.03 -0.04 1.41 1.52 4blcA1 THR 270 H 0.04 0.45 -0.70 -0.55 8.28 7.52 4blcA1 THR 270 HA 0.02 0.13 0.89 -0.75 4.39 4.67 4blcA1 THR 270 HB 0.00 -0.07 0.18 -0.04 4.32 4.38 4blcA1 THR 270 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 4blcA1 GLY 271 H 0.01 0.68 -0.14 -0.55 8.43 8.43 4blcA1 GLY 271 HA2 -0.65 -0.00 0.39 -0.51 4.01 3.25 4blcA1 GLY 271 HA3 -0.26 -0.03 0.40 -0.51 4.01 3.61 4blcA1 ASN 272 H -0.17 0.63 -0.23 -0.55 8.53 8.20 4blcA1 ASN 272 HA -0.23 0.14 0.83 -0.75 4.76 4.75 4blcA1 ASN 272 HB2 -0.08 0.03 -0.00 -0.04 2.88 2.78 4blcA1 ASN 272 HB3 -0.05 -0.01 0.14 -0.04 2.79 2.83 4blcA1 ASN 272 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 4blcA1 ASN 272 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.67 4blcA1 TYR 273 H -0.80 0.16 -0.42 -0.55 8.29 6.68 4blcA1 TYR 273 HA 0.02 0.07 0.34 -0.75 4.56 4.24 4blcA1 TYR 273 HB2 0.02 -0.10 -0.01 -0.04 3.06 2.93 4blcA1 TYR 273 HB3 0.03 0.27 -0.03 -0.04 2.98 3.21 4blcA1 TYR 273 HD2 0.04 -0.02 0.02 -0.04 7.15 7.15 4blcA1 TYR 273 HE2 0.03 0.04 0.07 -0.04 6.85 6.95 4blcA1 PRO 274 HA -0.12 0.10 0.61 -0.51 4.44 4.52 4blcA1 PRO 274 HB2 -0.14 -0.01 -0.00 -0.04 2.28 2.09 4blcA1 PRO 274 HB3 -0.17 0.02 0.13 -0.04 2.02 1.96 4blcA1 PRO 274 HG2 0.26 -0.04 0.01 -0.04 2.03 2.23 4blcA1 PRO 274 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 4blcA1 PRO 274 HD2 0.21 0.12 0.29 -0.04 3.68 4.26 4blcA1 PRO 274 HD3 0.17 0.12 0.18 -0.04 3.65 4.07 4blcA1 SER 275 H -0.46 0.19 0.27 -0.55 8.46 7.91 4blcA1 SER 275 HA 0.39 0.17 0.70 -0.75 4.49 5.00 4blcA1 SER 275 HB2 0.11 0.16 0.15 -0.04 3.95 4.33 4blcA1 SER 275 HB3 0.06 0.05 -0.27 -0.04 3.93 3.73 4blcA1 TRP 276 H 0.63 0.39 0.34 -0.55 7.97 8.78 4blcA1 TRP 276 HA 0.16 0.25 0.97 -0.75 4.62 5.23 4blcA1 TRP 276 HB2 0.21 -0.07 -0.09 -0.04 3.23 3.24 4blcA1 TRP 276 HB3 0.24 -0.04 -0.36 -0.04 3.23 3.02 4blcA1 TRP 276 HD1 0.19 0.03 -0.46 -0.04 7.22 6.94 4blcA1 TRP 276 HE1 0.29 0.74 0.15 -0.04 10.20 11.34 4blcA1 TRP 276 HE3 0.19 -0.01 -0.20 -0.04 7.59 7.53 4blcA1 TRP 276 HZ2 -0.02 0.24 -0.08 -0.04 7.44 7.54 4blcA1 TRP 276 HZ3 0.16 0.03 -0.36 -0.04 7.13 6.92 4blcA1 TRP 276 HH2 0.08 -0.04 -0.20 -0.04 7.19 6.99 4blcA1 THR 277 H 0.35 0.56 0.24 -0.55 8.28 8.88 4blcA1 THR 277 HA 0.18 0.20 1.00 -0.75 4.39 5.01 4blcA1 THR 277 HB 0.41 -0.06 0.14 -0.04 4.32 4.77 4blcA1 THR 277 HG23 -0.23 0.01 -0.10 -0.04 1.22 0.85 4blcA1 LEU 278 H 0.16 0.72 0.38 -0.55 8.37 9.08 4blcA1 LEU 278 HA 0.33 0.27 1.15 -0.75 4.35 5.35 4blcA1 LEU 278 HB2 0.18 -0.01 -0.07 -0.04 1.64 1.69 4blcA1 LEU 278 HB3 0.28 -0.12 0.11 -0.04 1.64 1.87 4blcA1 LEU 278 HG 0.25 0.18 -0.29 -0.04 1.64 1.74 4blcA1 LEU 278 HD13 0.12 0.00 -0.19 -0.04 0.93 0.82 4blcA1 LEU 278 HD23 0.14 -0.03 -0.15 -0.04 0.89 0.81 4blcA1 TYR 279 H 0.46 0.99 0.53 -0.55 8.29 9.72 4blcA1 TYR 279 HA 0.06 0.36 0.91 -0.75 4.56 5.13 4blcA1 TYR 279 HB2 0.06 -0.02 0.02 -0.04 3.06 3.07 4blcA1 TYR 279 HB3 -0.01 -0.16 0.05 -0.04 2.98 2.82 4blcA1 TYR 279 HD2 0.04 0.06 -0.31 -0.04 7.15 6.90 4blcA1 TYR 279 HE2 0.03 0.01 -0.10 -0.04 6.85 6.76 4blcA1 ILE 280 H 0.14 0.20 0.38 -0.55 8.25 8.42 4blcA1 ILE 280 HA 0.12 0.30 1.07 -0.75 4.18 4.92 4blcA1 ILE 280 HB -0.25 0.03 0.06 -0.04 1.89 1.69 4blcA1 ILE 280 HG12 -0.09 0.07 -0.02 -0.04 1.49 1.40 4blcA1 ILE 280 HG13 -0.10 -0.03 -0.22 -0.04 1.21 0.82 4blcA1 ILE 280 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 4blcA1 ILE 280 HD13 -0.33 -0.00 -0.17 -0.04 0.88 0.34 4blcA1 GLN 281 H 0.00 0.47 0.42 -0.55 8.47 8.83 4blcA1 GLN 281 HA 0.15 0.37 0.90 -0.75 4.36 5.02 4blcA1 GLN 281 HB2 0.16 -0.12 0.12 -0.04 2.15 2.27 4blcA1 GLN 281 HB3 0.53 0.02 -0.08 -0.04 2.02 2.45 4blcA1 GLN 281 HG2 0.23 0.42 -0.07 -0.04 2.40 2.94 4blcA1 GLN 281 HG3 0.05 -0.15 -0.19 -0.04 2.39 2.06 4blcA1 GLN 281 HE21 0.52 0.42 -0.08 -0.04 6.97 7.79 4blcA1 GLN 281 HE22 0.40 0.56 -0.02 -0.04 7.69 8.59 4blcA1 VAL 282 H 0.21 0.30 0.15 -0.55 8.24 8.34 4blcA1 VAL 282 HA 0.20 0.34 1.16 -0.75 4.13 5.07 4blcA1 VAL 282 HB 0.01 -0.00 0.03 -0.04 2.12 2.11 4blcA1 VAL 282 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 4blcA1 VAL 282 HG23 -0.45 0.01 -0.25 -0.04 0.95 0.22 4blcA1 MET 283 H 0.22 0.68 0.25 -0.55 8.47 9.07 4blcA1 MET 283 HA 0.08 0.07 0.73 -0.75 4.52 4.65 4blcA1 MET 283 HB2 -1.27 0.08 -0.11 -0.04 2.15 0.80 4blcA1 MET 283 HB3 -0.40 0.02 -0.02 -0.04 2.03 1.60 4blcA1 MET 283 HG2 -0.13 0.09 -0.28 -0.04 2.63 2.27 4blcA1 MET 283 HG3 -0.25 -0.09 -0.06 -0.04 2.56 2.13 4blcA1 MET 283 HE3 -2.40 0.02 -0.11 -0.04 2.10 -0.43 4blcA1 THR 284 H 0.11 0.12 0.15 -0.55 8.28 8.12 4blcA1 THR 284 HA 0.18 0.19 0.61 -0.75 4.39 4.61 4blcA1 THR 284 HB 0.11 0.07 0.23 -0.04 4.32 4.69 4blcA1 THR 284 HG23 0.11 0.05 0.10 -0.04 1.22 1.44 4blcA1 PHE 285 H 0.36 0.27 0.25 -0.55 8.34 8.66 4blcA1 PHE 285 HA 0.11 0.13 0.43 -0.75 4.62 4.53 4blcA1 PHE 285 HB2 -0.01 0.01 0.18 -0.04 3.15 3.28 4blcA1 PHE 285 HB3 0.03 0.03 0.05 -0.04 3.06 3.13 4blcA1 PHE 285 HD2 -0.11 -0.07 0.04 -0.04 7.28 7.10 4blcA1 PHE 285 HE2 -0.36 -0.01 -0.16 -0.04 7.38 6.81 4blcA1 PHE 285 HZ -0.36 0.06 -0.10 -0.04 7.32 6.87 4blcA1 SER 286 H 0.15 0.02 -0.25 -0.55 8.46 7.84 4blcA1 SER 286 HA 0.10 0.14 0.49 -0.75 4.49 4.47 4blcA1 SER 286 HB2 0.06 0.05 -0.02 -0.04 3.95 4.00 4blcA1 SER 286 HB3 0.06 0.06 0.06 -0.04 3.93 4.07 4blcA1 GLU 287 H 0.08 0.04 -0.09 -0.55 8.60 8.08 4blcA1 GLU 287 HA 0.05 0.07 0.30 -0.75 4.29 3.97 4blcA1 GLU 287 HB2 0.03 0.09 -0.05 -0.04 2.09 2.12 4blcA1 GLU 287 HB3 0.12 0.07 0.05 -0.04 1.99 2.19 4blcA1 GLU 287 HG2 0.07 0.01 0.07 -0.04 2.34 2.45 4blcA1 GLU 287 HG3 0.08 -0.13 0.12 -0.04 2.34 2.37 4blcA1 ALA 288 H 0.01 0.29 -0.46 -0.55 8.40 7.70 4blcA1 ALA 288 HA -0.21 0.04 0.37 -0.75 4.34 3.78 4blcA1 ALA 288 HB3 -0.06 0.04 0.04 -0.04 1.41 1.38 4blcA1 GLU 289 H 0.04 0.32 -0.21 -0.55 8.60 8.20 4blcA1 GLU 289 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 4blcA1 GLU 289 HB2 0.06 0.03 0.21 -0.04 2.09 2.34 4blcA1 GLU 289 HB3 0.04 0.12 0.13 -0.04 1.99 2.24 4blcA1 GLU 289 HG2 0.03 -0.05 0.00 -0.04 2.34 2.28 4blcA1 GLU 289 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 4blcA1 ILE 290 H 0.04 0.24 -0.50 -0.55 8.25 7.47 4blcA1 ILE 290 HA 0.00 0.19 0.87 -0.75 4.18 4.48 4blcA1 ILE 290 HB -0.01 -0.06 0.13 -0.04 1.89 1.92 4blcA1 ILE 290 HG12 0.03 -0.09 -0.05 -0.04 1.49 1.33 4blcA1 ILE 290 HG13 0.05 0.37 -0.06 -0.04 1.21 1.52 4blcA1 ILE 290 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 4blcA1 ILE 290 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 4blcA1 PHE 291 H 0.11 0.46 -0.19 -0.55 8.34 8.16 4blcA1 PHE 291 HA -0.10 0.01 0.55 -0.75 4.62 4.33 4blcA1 PHE 291 HB2 -0.21 0.00 0.17 -0.04 3.15 3.07 4blcA1 PHE 291 HB3 -0.15 0.16 0.22 -0.04 3.06 3.24 4blcA1 PHE 291 HD2 -0.12 0.22 -0.19 -0.04 7.28 7.15 4blcA1 PHE 291 HE2 0.00 -0.02 -0.17 -0.04 7.38 7.14 4blcA1 PHE 291 HZ 0.17 0.14 -0.06 -0.04 7.32 7.54 4blcA1 PRO 292 HA -0.40 0.07 0.36 -0.51 4.44 3.96 4blcA1 PRO 292 HB2 -1.18 -0.03 -0.01 -0.04 2.28 1.02 4blcA1 PRO 292 HB3 -0.61 -0.02 0.14 -0.04 2.02 1.49 4blcA1 PRO 292 HG2 -0.44 -0.02 0.09 -0.04 2.03 1.62 4blcA1 PRO 292 HG3 -0.32 0.07 0.13 -0.04 2.03 1.86 4blcA1 PRO 292 HD2 -1.31 0.05 0.19 -0.04 3.68 2.57 4blcA1 PRO 292 HD3 -0.31 0.23 0.33 -0.04 3.65 3.86 4blcA1 PHE 293 H -0.42 0.15 -0.68 -0.55 8.34 6.83 4blcA1 PHE 293 HA -0.02 0.12 0.66 -0.75 4.62 4.63 4blcA1 PHE 293 HB2 0.24 0.04 -0.17 -0.04 3.15 3.22 4blcA1 PHE 293 HB3 0.10 -0.07 0.10 -0.04 3.06 3.15 4blcA1 PHE 293 HD2 -0.14 0.03 -0.03 -0.04 7.28 7.09 4blcA1 PHE 293 HE2 -0.06 -0.05 -0.00 -0.04 7.38 7.23 4blcA1 PHE 293 HZ -0.04 -0.09 -0.01 -0.04 7.32 7.14 4blcA1 ASN 294 H 0.26 0.11 0.10 -0.55 8.53 8.46 4blcA1 ASN 294 HA 0.06 0.23 0.61 -0.75 4.76 4.91 4blcA1 ASN 294 HB2 0.10 0.05 0.10 -0.04 2.88 3.09 4blcA1 ASN 294 HB3 0.11 -0.03 0.17 -0.04 2.79 3.00 4blcA1 ASN 294 HD21 0.18 0.00 -0.07 -0.04 7.03 7.10 4blcA1 ASN 294 HD22 0.10 0.03 -0.02 -0.04 7.74 7.82 4blcA1 PRO 295 HA -0.29 0.16 0.37 -0.51 4.44 4.16 4blcA1 PRO 295 HB2 -1.14 -0.01 -0.03 -0.04 2.28 1.06 4blcA1 PRO 295 HB3 -0.85 0.04 0.06 -0.04 2.02 1.23 4blcA1 PRO 295 HG2 -0.69 -0.01 0.06 -0.04 2.03 1.34 4blcA1 PRO 295 HG3 -0.37 0.19 0.14 -0.04 2.03 1.96 4blcA1 PRO 295 HD2 -0.59 -0.01 0.17 -0.04 3.68 3.21 4blcA1 PRO 295 HD3 -0.10 0.36 0.37 -0.04 3.65 4.24 4blcA1 PHE 296 H -0.32 0.07 -0.42 -0.55 8.34 7.12 4blcA1 PHE 296 HA -0.10 0.25 0.80 -0.75 4.62 4.81 4blcA1 PHE 296 HB2 -0.06 -0.00 -0.03 -0.04 3.15 3.02 4blcA1 PHE 296 HB3 -0.12 -0.14 0.12 -0.04 3.06 2.89 4blcA1 PHE 296 HD2 -0.19 0.03 -0.08 -0.04 7.28 6.99 4blcA1 PHE 296 HE2 -0.81 0.05 -0.05 -0.04 7.38 6.53 4blcA1 PHE 296 HZ -0.44 0.04 -0.04 -0.04 7.32 6.85 4blcA1 ASP 297 H 0.02 0.43 -0.35 -0.55 8.40 7.95 4blcA1 ASP 297 HA 0.08 0.01 0.70 -0.75 4.63 4.67 4blcA1 ASP 297 HB2 0.08 -0.08 0.11 -0.04 2.71 2.78 4blcA1 ASP 297 HB3 0.07 0.22 0.20 -0.04 2.70 3.16 4blcA1 LEU 298 H 0.07 0.12 0.20 -0.55 8.37 8.21 4blcA1 LEU 298 HA -0.03 0.23 0.25 -0.75 4.35 4.05 4blcA1 LEU 298 HB2 0.10 -0.11 0.13 -0.04 1.64 1.72 4blcA1 LEU 298 HB3 0.10 0.12 0.04 -0.04 1.64 1.86 4blcA1 LEU 298 HG 0.02 -0.06 -0.20 -0.04 1.64 1.36 4blcA1 LEU 298 HD13 -0.24 0.05 -0.16 -0.04 0.93 0.53 4blcA1 LEU 298 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.77 4blcA1 THR 299 H 0.02 -0.01 -0.54 -0.55 8.28 7.21 4blcA1 THR 299 HA -0.06 0.06 0.76 -0.75 4.39 4.40 4blcA1 THR 299 HB 0.01 0.01 0.23 -0.04 4.32 4.53 4blcA1 THR 299 HG23 0.01 0.04 -0.25 -0.04 1.22 0.99 4blcA1 LYS 300 H -0.01 0.50 -0.33 -0.55 8.42 8.03 4blcA1 LYS 300 HA 0.06 0.04 0.85 -0.75 4.32 4.51 4blcA1 LYS 300 HB2 0.09 0.13 0.01 -0.04 1.87 2.06 4blcA1 LYS 300 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 4blcA1 LYS 300 HG2 -0.04 -0.15 -0.44 -0.04 1.46 0.79 4blcA1 LYS 300 HG3 -0.05 -0.05 -0.02 -0.04 1.46 1.30 4blcA1 LYS 300 HD2 -0.71 -0.07 0.04 -0.04 1.69 0.91 4blcA1 LYS 300 HD3 -0.22 0.13 0.01 -0.04 1.68 1.56 4blcA1 LYS 300 HE2 -0.51 -0.12 0.03 -0.04 2.99 2.35 4blcA1 LYS 300 HE3 -0.51 -0.15 0.09 -0.04 2.99 2.38 4blcA1 VAL 301 H 0.15 0.06 0.09 -0.55 8.24 8.00 4blcA1 VAL 301 HA 0.04 0.33 0.87 -0.75 4.13 4.61 4blcA1 VAL 301 HB 0.12 0.00 -0.03 -0.04 2.12 2.17 4blcA1 VAL 301 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 4blcA1 VAL 301 HG23 0.19 -0.03 -0.25 -0.04 0.95 0.83 4blcA1 TRP 302 H 0.29 0.20 0.02 -0.55 7.97 7.94 4blcA1 TRP 302 HA 0.23 0.19 0.77 -0.75 4.62 5.06 4blcA1 TRP 302 HB2 0.09 -0.02 0.08 -0.04 3.23 3.33 4blcA1 TRP 302 HB3 0.03 0.07 -0.08 -0.04 3.23 3.21 4blcA1 TRP 302 HD1 -0.08 0.02 -0.63 -0.04 7.22 6.49 4blcA1 TRP 302 HE1 -0.55 0.06 -0.09 -0.04 10.20 9.57 4blcA1 TRP 302 HE3 -0.12 0.02 -0.21 -0.04 7.59 7.24 4blcA1 TRP 302 HZ2 -0.39 0.00 -0.09 -0.04 7.44 6.92 4blcA1 TRP 302 HZ3 -0.10 0.01 -0.61 -0.04 7.13 6.39 4blcA1 TRP 302 HH2 -0.08 -0.03 -0.43 -0.04 7.19 6.61 4blcA1 PRO 303 HA 0.25 -0.01 0.38 -0.51 4.44 4.56 4blcA1 PRO 303 HB2 0.24 -0.10 0.09 -0.04 2.28 2.47 4blcA1 PRO 303 HB3 0.17 0.02 0.08 -0.04 2.02 2.25 4blcA1 PRO 303 HG2 0.22 0.06 0.06 -0.04 2.03 2.33 4blcA1 PRO 303 HG3 0.23 0.04 0.03 -0.04 2.03 2.28 4blcA1 PRO 303 HD2 0.49 0.11 0.17 -0.04 3.68 4.40 4blcA1 PRO 303 HD3 0.43 0.38 0.13 -0.04 3.65 4.55 4blcA1 HIS 304 H 0.27 0.13 0.16 -0.55 8.41 8.42 4blcA1 HIS 304 HA 0.14 0.26 0.28 -0.75 4.63 4.56 4blcA1 HIS 304 HB2 0.07 -0.07 0.08 -0.04 3.26 3.31 4blcA1 HIS 304 HB3 0.04 0.02 -0.01 -0.04 3.20 3.21 4blcA1 HIS 304 HD2 0.13 0.17 0.01 -0.04 6.97 7.23 4blcA1 HIS 304 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 4blcA1 GLY 305 H 0.17 -0.04 -0.34 -0.55 8.43 7.67 4blcA1 GLY 305 HA2 0.07 0.08 0.31 -0.51 4.01 3.95 4blcA1 GLY 305 HA3 0.07 -0.02 0.20 -0.51 4.01 3.75 4blcA1 ASP 306 H 0.09 0.11 -0.26 -0.55 8.40 7.80 4blcA1 ASP 306 HA -0.17 0.17 0.81 -0.75 4.63 4.69 4blcA1 ASP 306 HB2 -0.41 0.05 -0.03 -0.04 2.71 2.28 4blcA1 ASP 306 HB3 -0.43 -0.01 0.07 -0.04 2.70 2.29 4blcA1 TYR 307 H 0.18 0.44 -0.20 -0.55 8.29 8.16 4blcA1 TYR 307 HA 0.07 0.19 0.92 -0.75 4.56 4.99 4blcA1 TYR 307 HB2 0.28 -0.01 0.02 -0.04 3.06 3.31 4blcA1 TYR 307 HB3 0.23 0.01 0.07 -0.04 2.98 3.25 4blcA1 TYR 307 HD2 0.02 0.22 0.01 -0.04 7.15 7.36 4blcA1 TYR 307 HE2 -0.05 -0.09 -0.01 -0.04 6.85 6.66 4blcA1 PRO 308 HA 0.00 0.01 0.48 -0.51 4.44 4.42 4blcA1 PRO 308 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 4blcA1 PRO 308 HB3 0.02 -0.02 0.12 -0.04 2.02 2.09 4blcA1 PRO 308 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 4blcA1 PRO 308 HG3 0.02 0.11 -0.01 -0.04 2.03 2.12 4blcA1 PRO 308 HD2 0.03 0.06 0.09 -0.04 3.68 3.82 4blcA1 PRO 308 HD3 -0.03 0.16 -0.69 -0.04 3.65 3.04 4blcA1 LEU 309 H -0.10 0.04 0.19 -0.55 8.37 7.95 4blcA1 LEU 309 HA -0.03 0.21 0.58 -0.75 4.35 4.36 4blcA1 LEU 309 HB2 -0.26 -0.04 0.14 -0.04 1.64 1.43 4blcA1 LEU 309 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 4blcA1 LEU 309 HG -0.54 -0.03 -0.06 -0.04 1.64 0.97 4blcA1 LEU 309 HD13 -0.57 0.02 -0.19 -0.04 0.93 0.14 4blcA1 LEU 309 HD23 -0.74 -0.01 -0.01 -0.04 0.89 0.10 4blcA1 ILE 310 H 0.13 0.14 0.33 -0.55 8.25 8.31 4blcA1 ILE 310 HA 0.08 0.23 1.01 -0.75 4.18 4.74 4blcA1 ILE 310 HB -0.02 -0.06 0.12 -0.04 1.89 1.89 4blcA1 ILE 310 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.36 4blcA1 ILE 310 HG13 0.04 0.03 -0.59 -0.04 1.21 0.65 4blcA1 ILE 310 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 4blcA1 ILE 310 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.65 4blcA1 PRO 311 HA -0.72 0.08 0.47 -0.51 4.44 3.75 4blcA1 PRO 311 HB2 -1.40 0.03 -0.11 -0.04 2.28 0.76 4blcA1 PRO 311 HB3 -0.63 0.01 0.04 -0.04 2.02 1.40 4blcA1 PRO 311 HG2 -0.65 0.02 0.09 -0.04 2.03 1.44 4blcA1 PRO 311 HG3 -0.37 0.03 0.06 -0.04 2.03 1.71 4blcA1 PRO 311 HD2 -0.03 0.12 0.25 -0.04 3.68 3.98 4blcA1 PRO 311 HD3 0.03 0.14 0.09 -0.04 3.65 3.86 4blcA1 VAL 312 H -0.19 0.56 0.43 -0.55 8.24 8.50 4blcA1 VAL 312 HA 0.04 0.15 0.89 -0.75 4.13 4.45 4blcA1 VAL 312 HB 0.14 0.02 0.11 -0.04 2.12 2.35 4blcA1 VAL 312 HG13 0.12 -0.02 -0.15 -0.04 0.97 0.88 4blcA1 VAL 312 HG23 -0.02 0.03 -0.20 -0.04 0.95 0.72 4blcA1 GLY 313 H 0.16 0.34 0.38 -0.55 8.43 8.75 4blcA1 GLY 313 HA2 0.08 -0.03 0.59 -0.51 4.01 4.15 4blcA1 GLY 313 HA3 0.09 0.20 0.53 -0.51 4.01 4.31 4blcA1 LYS 314 H -0.03 0.65 0.39 -0.55 8.42 8.88 4blcA1 LYS 314 HA 0.22 0.20 1.27 -0.75 4.32 5.26 4blcA1 LYS 314 HB2 0.09 -0.04 0.05 -0.04 1.87 1.93 4blcA1 LYS 314 HB3 0.10 0.05 -0.09 -0.04 1.79 1.81 4blcA1 LYS 314 HG2 0.14 0.16 0.05 -0.04 1.46 1.76 4blcA1 LYS 314 HG3 0.09 -0.07 -0.15 -0.04 1.46 1.29 4blcA1 LYS 314 HD2 0.09 -0.03 -0.09 -0.04 1.69 1.62 4blcA1 LYS 314 HD3 0.09 0.05 -0.11 -0.04 1.68 1.66 4blcA1 LYS 314 HE2 0.07 -0.03 -0.08 -0.04 2.99 2.91 4blcA1 LYS 314 HE3 0.06 0.02 -0.09 -0.04 2.99 2.94 4blcA1 LEU 315 H 0.28 0.63 0.37 -0.55 8.37 9.10 4blcA1 LEU 315 HA 0.16 0.29 1.06 -0.75 4.35 5.10 4blcA1 LEU 315 HB2 0.31 -0.13 0.07 -0.04 1.64 1.85 4blcA1 LEU 315 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 4blcA1 LEU 315 HG 0.24 -0.08 -0.21 -0.04 1.64 1.54 4blcA1 LEU 315 HD13 -0.18 -0.01 -0.17 -0.04 0.93 0.52 4blcA1 LEU 315 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 4blcA1 VAL 316 H -0.24 0.66 0.33 -0.55 8.24 8.44 4blcA1 VAL 316 HA 0.05 0.30 1.07 -0.75 4.13 4.80 4blcA1 VAL 316 HB -1.22 -0.07 0.07 -0.04 2.12 0.85 4blcA1 VAL 316 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 4blcA1 VAL 316 HG23 -0.10 -0.00 -0.34 -0.04 0.95 0.47 4blcA1 LEU 317 H 0.14 0.62 0.14 -0.55 8.37 8.73 4blcA1 LEU 317 HA 0.00 0.10 0.75 -0.75 4.35 4.45 4blcA1 LEU 317 HB2 0.21 0.05 0.10 -0.04 1.64 1.95 4blcA1 LEU 317 HB3 0.10 0.00 -0.12 -0.04 1.64 1.59 4blcA1 LEU 317 HG 0.20 -0.08 -0.36 -0.04 1.64 1.36 4blcA1 LEU 317 HD13 0.40 0.00 -0.21 -0.04 0.93 1.09 4blcA1 LEU 317 HD23 -0.03 -0.02 -0.42 -0.04 0.89 0.38 4blcA1 ASN 318 H -0.08 0.26 0.35 -0.55 8.53 8.52 4blcA1 ASN 318 HA -0.61 0.19 0.93 -0.75 4.76 4.51 4blcA1 ASN 318 HB2 -1.02 0.00 0.14 -0.04 2.88 1.95 4blcA1 ASN 318 HB3 -0.73 -0.00 -0.14 -0.04 2.79 1.88 4blcA1 ASN 318 HD21 0.17 -0.00 -0.07 -0.04 7.03 7.08 4blcA1 ASN 318 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 4blcA1 ARG 319 H 0.00 0.43 0.24 -0.55 8.46 8.58 4blcA1 ARG 319 HA -0.01 0.14 0.93 -0.75 4.34 4.64 4blcA1 ARG 319 HB2 -0.01 0.04 -0.06 -0.04 1.90 1.83 4blcA1 ARG 319 HB3 0.06 -0.00 0.03 -0.04 1.80 1.84 4blcA1 ARG 319 HG2 0.12 -0.07 -0.25 -0.04 1.67 1.43 4blcA1 ARG 319 HG3 0.01 0.11 -0.08 -0.04 1.67 1.67 4blcA1 ARG 319 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 4blcA1 ARG 319 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 4blcA1 ASN 320 H -0.04 0.13 0.10 -0.55 8.53 8.18 4blcA1 ASN 320 HA 0.02 0.12 0.65 -0.75 4.76 4.80 4blcA1 ASN 320 HB2 -0.26 -0.03 0.09 -0.04 2.88 2.64 4blcA1 ASN 320 HB3 -0.27 0.14 0.09 -0.04 2.79 2.71 4blcA1 ASN 320 HD21 -0.76 0.22 0.13 -0.04 7.03 6.58 4blcA1 ASN 320 HD22 -1.06 -0.00 0.01 -0.04 7.74 6.64 4blcA1 PRO 321 HA 0.28 0.10 0.48 -0.51 4.44 4.79 4blcA1 PRO 321 HB2 0.24 -0.10 -0.27 -0.04 2.28 2.11 4blcA1 PRO 321 HB3 0.36 0.10 -0.07 -0.04 2.02 2.36 4blcA1 PRO 321 HG2 0.33 -0.04 -0.06 -0.04 2.03 2.23 4blcA1 PRO 321 HG3 0.27 0.06 0.04 -0.04 2.03 2.35 4blcA1 PRO 321 HD2 0.14 0.02 0.24 -0.04 3.68 4.04 4blcA1 PRO 321 HD3 0.15 0.36 0.28 -0.04 3.65 4.40 4blcA1 VAL 322 H 0.09 0.06 0.11 -0.55 8.24 7.95 4blcA1 VAL 322 HA 0.15 0.21 0.69 -0.75 4.13 4.41 4blcA1 VAL 322 HB 0.05 -0.07 0.08 -0.04 2.12 2.15 4blcA1 VAL 322 HG13 0.11 0.01 -0.05 -0.04 0.97 0.99 4blcA1 VAL 322 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 4blcA1 ASN 323 H 0.11 0.10 0.06 -0.55 8.53 8.26 4blcA1 ASN 323 HA 0.15 0.23 0.81 -0.75 4.76 5.20 4blcA1 ASN 323 HB2 0.10 0.12 -0.03 -0.04 2.88 3.03 4blcA1 ASN 323 HB3 0.11 -0.07 0.16 -0.04 2.79 2.94 4blcA1 ASN 323 HD21 0.08 0.04 0.03 -0.04 7.03 7.14 4blcA1 ASN 323 HD22 0.08 0.10 0.05 -0.04 7.74 7.93 4blcA1 TYR 324 H 0.29 0.26 0.02 -0.55 8.29 8.31 4blcA1 TYR 324 HA 0.13 0.08 0.31 -0.75 4.56 4.33 4blcA1 TYR 324 HB2 0.13 0.07 0.10 -0.04 3.06 3.31 4blcA1 TYR 324 HB3 0.13 -0.02 0.13 -0.04 2.98 3.18 4blcA1 TYR 324 HD2 0.13 -0.00 -0.06 -0.04 7.15 7.18 4blcA1 TYR 324 HE2 0.08 0.01 0.05 -0.04 6.85 6.95 4blcA1 PHE 325 H 0.39 0.12 -0.07 -0.55 8.34 8.23 4blcA1 PHE 325 HA 0.06 0.07 0.40 -0.75 4.62 4.40 4blcA1 PHE 325 HB2 0.12 0.01 0.11 -0.04 3.15 3.34 4blcA1 PHE 325 HB3 0.07 -0.07 0.06 -0.04 3.06 3.08 4blcA1 PHE 325 HD2 0.06 -0.06 -0.11 -0.04 7.28 7.12 4blcA1 PHE 325 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 4blcA1 PHE 325 HZ -0.01 0.11 -0.00 -0.04 7.32 7.38 4blcA1 ALA 326 H 0.23 0.00 -0.26 -0.55 8.40 7.83 4blcA1 ALA 326 HA 0.05 0.14 0.38 -0.75 4.34 4.15 4blcA1 ALA 326 HB3 0.10 0.00 0.07 -0.04 1.41 1.53 4blcA1 GLU 327 H 0.04 0.40 -0.02 -0.55 8.60 8.47 4blcA1 GLU 327 HA 0.02 0.20 0.79 -0.75 4.29 4.54 4blcA1 GLU 327 HB2 0.34 0.01 -0.05 -0.04 2.09 2.36 4blcA1 GLU 327 HB3 0.14 0.04 0.08 -0.04 1.99 2.22 4blcA1 GLU 327 HG2 0.00 0.00 -0.04 -0.04 2.34 2.26 4blcA1 GLU 327 HG3 0.07 0.25 0.16 -0.04 2.34 2.79 4blcA1 VAL 328 H -0.19 0.42 -0.12 -0.55 8.24 7.80 4blcA1 VAL 328 HA -0.18 0.23 0.96 -0.75 4.13 4.39 4blcA1 VAL 328 HB -0.89 0.09 0.19 -0.04 2.12 1.47 4blcA1 VAL 328 HG13 -0.52 0.01 -0.24 -0.04 0.97 0.18 4blcA1 VAL 328 HG23 -0.12 -0.03 -0.13 -0.04 0.95 0.62 4blcA1 GLU 329 H -0.48 0.31 0.16 -0.55 8.60 8.03 4blcA1 GLU 329 HA -0.17 0.07 0.36 -0.75 4.29 3.80 4blcA1 GLU 329 HB2 -0.09 -0.13 0.09 -0.04 2.09 1.92 4blcA1 GLU 329 HB3 -0.55 0.13 0.18 -0.04 1.99 1.71 4blcA1 GLU 329 HG2 0.09 -0.08 0.02 -0.04 2.34 2.33 4blcA1 GLU 329 HG3 -0.23 0.10 -0.07 -0.04 2.34 2.10 4blcA1 GLN 330 H -0.32 0.14 -0.36 -0.55 8.47 7.39 4blcA1 GLN 330 HA -0.25 0.14 0.51 -0.75 4.36 4.00 4blcA1 GLN 330 HB2 -0.20 0.22 0.03 -0.04 2.15 2.16 4blcA1 GLN 330 HB3 -0.15 -0.08 0.01 -0.04 2.02 1.76 4blcA1 GLN 330 HG2 -0.43 0.03 -0.06 -0.04 2.40 1.90 4blcA1 GLN 330 HG3 -0.69 0.15 -0.00 -0.04 2.39 1.80 4blcA1 GLN 330 HE21 0.03 -0.09 0.01 -0.04 6.97 6.88 4blcA1 GLN 330 HE22 -0.07 0.23 0.13 -0.04 7.69 7.95 4blcA1 LEU 331 H -0.18 0.11 -0.66 -0.55 8.37 7.09 4blcA1 LEU 331 HA -0.23 -0.07 0.15 -0.75 4.35 3.44 4blcA1 LEU 331 HB2 -0.15 0.03 -0.01 -0.04 1.64 1.47 4blcA1 LEU 331 HB3 -0.13 -0.01 -0.13 -0.04 1.64 1.32 4blcA1 LEU 331 HG -0.74 -0.07 -0.24 -0.04 1.64 0.55 4blcA1 LEU 331 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 4blcA1 LEU 331 HD23 -0.09 0.04 -0.05 -0.04 0.89 0.74 4blcA1 ALA 332 H -0.47 0.17 0.02 -0.55 8.40 7.57 4blcA1 ALA 332 HA -0.32 0.13 0.74 -0.75 4.34 4.13 4blcA1 ALA 332 HB3 -0.80 0.03 -0.10 -0.04 1.41 0.51 4blcA1 PHE 333 H 0.24 0.22 0.04 -0.55 8.34 8.28 4blcA1 PHE 333 HA -0.07 0.20 0.86 -0.75 4.62 4.86 4blcA1 PHE 333 HB2 -0.05 0.00 -0.08 -0.04 3.15 2.98 4blcA1 PHE 333 HB3 -0.16 -0.04 -0.16 -0.04 3.06 2.67 4blcA1 PHE 333 HD2 -0.15 0.02 -0.28 -0.04 7.28 6.83 4blcA1 PHE 333 HE2 -0.21 0.05 -0.33 -0.04 7.38 6.85 4blcA1 PHE 333 HZ -0.24 -0.01 -0.36 -0.04 7.32 6.67 4blcA1 ASP 334 H 0.07 0.25 0.06 -0.55 8.40 8.23 4blcA1 ASP 334 HA 0.07 0.23 0.91 -0.75 4.63 5.08 4blcA1 ASP 334 HB2 0.09 0.02 0.11 -0.04 2.71 2.90 4blcA1 ASP 334 HB3 0.10 -0.05 0.05 -0.04 2.70 2.77 4blcA1 PRO 335 HA -0.06 0.24 0.47 -0.51 4.44 4.58 4blcA1 PRO 335 HB2 -0.10 0.02 -0.10 -0.04 2.28 2.06 4blcA1 PRO 335 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 4blcA1 PRO 335 HG2 -0.66 0.02 -0.01 -0.04 2.03 1.34 4blcA1 PRO 335 HG3 -0.57 0.04 0.02 -0.04 2.03 1.48 4blcA1 PRO 335 HD2 -0.34 0.16 0.18 -0.04 3.68 3.64 4blcA1 PRO 335 HD3 -0.77 0.22 0.07 -0.04 3.65 3.12 4blcA1 SER 336 H 0.00 0.04 -0.47 -0.55 8.46 7.48 4blcA1 SER 336 HA 0.05 0.04 0.41 -0.75 4.49 4.23 4blcA1 SER 336 HB2 0.05 0.00 -0.03 -0.04 3.95 3.93 4blcA1 SER 336 HB3 0.05 -0.01 0.13 -0.04 3.93 4.05 4blcA1 ASN 337 H 0.04 0.54 -0.32 -0.55 8.53 8.25 4blcA1 ASN 337 HA 0.04 0.06 0.61 -0.75 4.76 4.71 4blcA1 ASN 337 HB2 0.04 -0.07 0.25 -0.04 2.88 3.05 4blcA1 ASN 337 HB3 0.05 0.43 0.08 -0.04 2.79 3.31 4blcA1 ASN 337 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 4blcA1 ASN 337 HD22 -0.00 -0.09 0.05 -0.04 7.74 7.65 4blcA1 MET 338 H 0.04 0.44 0.21 -0.55 8.47 8.62 4blcA1 MET 338 HA 0.04 0.08 0.88 -0.75 4.52 4.77 4blcA1 MET 338 HB2 0.02 -0.06 0.16 -0.04 2.15 2.23 4blcA1 MET 338 HB3 -0.05 0.12 0.03 -0.04 2.03 2.09 4blcA1 MET 338 HG2 0.17 0.07 -0.27 -0.04 2.63 2.55 4blcA1 MET 338 HG3 0.09 0.02 -0.16 -0.04 2.56 2.47 4blcA1 MET 338 HE3 0.16 0.02 -0.07 -0.04 2.10 2.17 4blcA1 PRO 339 HA -0.06 0.21 0.66 -0.51 4.44 4.74 4blcA1 PRO 339 HB2 -0.13 -0.08 -0.01 -0.04 2.28 2.02 4blcA1 PRO 339 HB3 -0.08 0.24 -0.19 -0.04 2.02 1.95 4blcA1 PRO 339 HG2 -0.38 -0.11 -0.12 -0.04 2.03 1.38 4blcA1 PRO 339 HG3 -0.15 0.04 -0.20 -0.04 2.03 1.68 4blcA1 PRO 339 HD2 -0.57 0.01 0.11 -0.04 3.68 3.19 4blcA1 PRO 339 HD3 -0.13 0.22 0.06 -0.04 3.65 3.77 4blcA1 PRO 340 HA -0.04 0.00 0.38 -0.51 4.44 4.27 4blcA1 PRO 340 HB2 -0.05 -0.04 0.12 -0.04 2.28 2.26 4blcA1 PRO 340 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 4blcA1 PRO 340 HG2 -0.03 0.00 0.12 -0.04 2.03 2.07 4blcA1 PRO 340 HG3 -0.02 0.09 0.13 -0.04 2.03 2.18 4blcA1 PRO 340 HD2 -0.07 0.05 0.23 -0.04 3.68 3.85 4blcA1 PRO 340 HD3 -0.04 0.25 0.27 -0.04 3.65 4.08 4blcA1 GLY 341 H -0.04 0.15 0.16 -0.55 8.43 8.15 4blcA1 GLY 341 HA2 -0.02 0.12 0.43 -0.51 4.01 4.03 4blcA1 GLY 341 HA3 -0.07 0.02 0.91 -0.51 4.01 4.36 4blcA1 ILE 342 H -0.11 0.46 0.12 -0.55 8.25 8.17 4blcA1 ILE 342 HA -0.03 0.15 0.98 -0.75 4.18 4.52 4blcA1 ILE 342 HB -0.43 0.10 0.09 -0.04 1.89 1.61 4blcA1 ILE 342 HG12 -0.22 0.08 -0.22 -0.04 1.49 1.08 4blcA1 ILE 342 HG13 -0.48 -0.06 -0.39 -0.04 1.21 0.24 4blcA1 ILE 342 HG23 -0.25 -0.00 -0.11 -0.04 0.93 0.52 4blcA1 ILE 342 HD13 -1.66 -0.01 -0.11 -0.04 0.88 -0.94 4blcA1 GLU 343 H 0.11 0.76 0.35 -0.55 8.60 9.28 4blcA1 GLU 343 HA 0.09 0.26 0.97 -0.75 4.29 4.86 4blcA1 GLU 343 HB2 0.11 -0.02 0.01 -0.04 2.09 2.14 4blcA1 GLU 343 HB3 0.12 0.09 0.12 -0.04 1.99 2.28 4blcA1 GLU 343 HG2 0.06 0.11 -0.01 -0.04 2.34 2.45 4blcA1 GLU 343 HG3 0.04 -0.13 -0.44 -0.04 2.34 1.77 4blcA1 PRO 344 HA 0.19 0.13 0.76 -0.51 4.44 5.01 4blcA1 PRO 344 HB2 -0.02 0.10 0.12 -0.04 2.28 2.44 4blcA1 PRO 344 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 4blcA1 PRO 344 HG2 0.04 0.01 0.01 -0.04 2.03 2.05 4blcA1 PRO 344 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 4blcA1 PRO 344 HD2 0.10 0.07 0.17 -0.04 3.68 3.97 4blcA1 PRO 344 HD3 0.09 0.20 0.24 -0.04 3.65 4.14 4blcA1 SER 345 H -0.12 0.15 0.26 -0.55 8.46 8.20 4blcA1 SER 345 HA -0.01 0.21 0.68 -0.75 4.49 4.62 4blcA1 SER 345 HB2 -0.27 0.00 0.04 -0.04 3.95 3.69 4blcA1 SER 345 HB3 -0.04 0.12 -0.26 -0.04 3.93 3.71 4blcA1 PRO 346 HA -0.21 0.19 0.54 -0.51 4.44 4.44 4blcA1 PRO 346 HB2 -0.32 -0.03 0.04 -0.04 2.28 1.93 4blcA1 PRO 346 HB3 -0.22 0.06 0.08 -0.04 2.02 1.90 4blcA1 PRO 346 HG2 -0.85 0.03 0.02 -0.04 2.03 1.19 4blcA1 PRO 346 HG3 -0.11 0.10 0.01 -0.04 2.03 1.98 4blcA1 PRO 346 HD2 -2.19 0.06 0.10 -0.04 3.68 1.61 4blcA1 PRO 346 HD3 -0.64 0.18 0.15 -0.04 3.65 3.29 4blcA1 ASP 347 H -0.24 0.06 -0.54 -0.55 8.40 7.13 4blcA1 ASP 347 HA 0.03 0.13 0.50 -0.75 4.63 4.54 4blcA1 ASP 347 HB2 -0.07 0.09 0.21 -0.04 2.71 2.90 4blcA1 ASP 347 HB3 -0.24 -0.05 0.20 -0.04 2.70 2.58 4blcA1 LYS 348 H 0.01 0.19 0.35 -0.55 8.42 8.42 4blcA1 LYS 348 HA -0.03 0.13 0.43 -0.75 4.32 4.09 4blcA1 LYS 348 HB2 0.05 0.18 0.28 -0.04 1.87 2.34 4blcA1 LYS 348 HB3 0.03 -0.12 0.20 -0.04 1.79 1.86 4blcA1 LYS 348 HG2 0.02 0.12 0.20 -0.04 1.46 1.76 4blcA1 LYS 348 HG3 0.06 0.02 0.22 -0.04 1.46 1.71 4blcA1 LYS 348 HD2 0.07 -0.01 0.11 -0.04 1.69 1.82 4blcA1 LYS 348 HD3 0.06 -0.07 0.12 -0.04 1.68 1.74 4blcA1 LYS 348 HE2 0.09 0.02 0.08 -0.04 2.99 3.14 4blcA1 LYS 348 HE3 0.08 0.01 0.05 -0.04 2.99 3.09 4blcA1 MET 349 H 0.02 0.16 -0.23 -0.55 8.47 7.87 4blcA1 MET 349 HA 0.02 -0.08 0.41 -0.75 4.52 4.12 4blcA1 MET 349 HB2 0.13 0.02 0.05 -0.04 2.15 2.31 4blcA1 MET 349 HB3 0.14 0.11 -0.11 -0.04 2.03 2.13 4blcA1 MET 349 HG2 0.11 -0.00 -0.55 -0.04 2.63 2.15 4blcA1 MET 349 HG3 0.16 0.20 -0.12 -0.04 2.56 2.76 4blcA1 MET 349 HE3 0.20 0.06 -0.15 -0.04 2.10 2.16 4blcA1 LEU 350 H -0.29 0.06 -0.12 -0.55 8.37 7.47 4blcA1 LEU 350 HA -0.61 0.07 0.36 -0.75 4.35 3.41 4blcA1 LEU 350 HB2 -1.27 -0.01 0.13 -0.04 1.64 0.45 4blcA1 LEU 350 HB3 -0.42 0.04 0.17 -0.04 1.64 1.39 4blcA1 LEU 350 HG -0.21 0.05 -0.25 -0.04 1.64 1.19 4blcA1 LEU 350 HD13 -0.17 0.01 0.03 -0.04 0.93 0.75 4blcA1 LEU 350 HD23 -0.39 -0.02 0.11 -0.04 0.89 0.54 4blcA1 GLN 351 H -0.15 0.65 -0.25 -0.55 8.47 8.18 4blcA1 GLN 351 HA -0.07 0.06 0.36 -0.75 4.36 3.96 4blcA1 GLN 351 HB2 -0.06 0.06 0.12 -0.04 2.15 2.23 4blcA1 GLN 351 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.86 4blcA1 GLN 351 HG2 -0.12 0.07 -0.14 -0.04 2.40 2.16 4blcA1 GLN 351 HG3 -0.10 0.03 -0.24 -0.04 2.39 2.04 4blcA1 GLN 351 HE21 -0.10 -0.03 -0.09 -0.04 6.97 6.72 4blcA1 GLN 351 HE22 -0.12 0.38 0.04 -0.04 7.69 7.95 4blcA1 GLY 352 H -0.04 0.43 -0.04 -0.55 8.43 8.24 4blcA1 GLY 352 HA2 0.03 0.02 0.42 -0.51 4.01 3.97 4blcA1 GLY 352 HA3 0.01 -0.03 0.37 -0.51 4.01 3.84 4blcA1 ARG 353 H -0.04 0.36 -0.55 -0.55 8.46 7.68 4blcA1 ARG 353 HA 0.14 -0.04 0.44 -0.75 4.34 4.13 4blcA1 ARG 353 HB2 -0.09 0.30 0.19 -0.04 1.90 2.26 4blcA1 ARG 353 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 4blcA1 ARG 353 HG2 0.20 -0.04 -0.00 -0.04 1.67 1.79 4blcA1 ARG 353 HG3 -0.05 0.05 -0.00 -0.04 1.67 1.63 4blcA1 ARG 353 HD2 0.10 -0.09 -0.12 -0.04 3.22 3.07 4blcA1 ARG 353 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 4blcA1 LEU 354 H 0.02 0.45 -0.09 -0.55 8.37 8.20 4blcA1 LEU 354 HA 0.03 -0.04 0.38 -0.75 4.35 3.97 4blcA1 LEU 354 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 4blcA1 LEU 354 HB3 0.05 -0.02 0.08 -0.04 1.64 1.70 4blcA1 LEU 354 HG -0.02 0.13 0.19 -0.04 1.64 1.90 4blcA1 LEU 354 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 4blcA1 LEU 354 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 4blcA1 PHE 355 H 0.20 0.21 -0.49 -0.55 8.34 7.71 4blcA1 PHE 355 HA 0.02 0.15 0.70 -0.75 4.62 4.73 4blcA1 PHE 355 HB2 -0.00 -0.02 0.04 -0.04 3.15 3.13 4blcA1 PHE 355 HB3 -0.01 0.12 0.19 -0.04 3.06 3.32 4blcA1 PHE 355 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 4blcA1 PHE 355 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.28 4blcA1 PHE 355 HZ -0.01 0.01 -0.05 -0.04 7.32 7.22 4blcA1 ALA 356 H 0.18 0.42 0.16 -0.55 8.40 8.62 4blcA1 ALA 356 HA -0.56 -0.01 0.31 -0.75 4.34 3.32 4blcA1 ALA 356 HB3 -0.06 0.00 0.09 -0.04 1.41 1.39 4blcA1 TYR 357 H 0.16 0.36 -0.22 -0.55 8.29 8.04 4blcA1 TYR 357 HA -0.41 0.05 0.50 -0.75 4.56 3.95 4blcA1 TYR 357 HB2 -0.09 0.03 0.21 -0.04 3.06 3.18 4blcA1 TYR 357 HB3 -0.13 0.16 0.15 -0.04 2.98 3.12 4blcA1 TYR 357 HD2 -0.07 0.20 0.12 -0.04 7.15 7.36 4blcA1 TYR 357 HE2 -0.13 -0.03 -0.02 -0.04 6.85 6.63 4blcA1 PRO 358 HA 0.18 0.06 0.36 -0.51 4.44 4.54 4blcA1 PRO 358 HB2 -0.00 0.04 0.08 -0.04 2.28 2.35 4blcA1 PRO 358 HB3 0.17 0.02 0.07 -0.04 2.02 2.24 4blcA1 PRO 358 HG2 0.05 0.14 0.15 -0.04 2.03 2.33 4blcA1 PRO 358 HG3 0.13 -0.05 0.08 -0.04 2.03 2.15 4blcA1 PRO 358 HD2 -0.06 0.41 -0.03 -0.04 3.68 3.96 4blcA1 PRO 358 HD3 0.10 0.00 0.15 -0.04 3.65 3.86 4blcA1 ASP 359 H -0.34 0.48 -0.20 -0.55 8.40 7.80 4blcA1 ASP 359 HA -0.17 0.00 0.28 -0.75 4.63 3.98 4blcA1 ASP 359 HB2 -1.03 0.03 0.01 -0.04 2.71 1.68 4blcA1 ASP 359 HB3 -0.65 0.04 0.04 -0.04 2.70 2.09 4blcA1 THR 360 H -0.33 0.66 -0.13 -0.55 8.28 7.93 4blcA1 THR 360 HA -0.11 -0.01 0.48 -0.75 4.39 3.99 4blcA1 THR 360 HB -0.25 0.02 0.17 -0.04 4.32 4.22 4blcA1 THR 360 HG23 -0.49 0.05 0.08 -0.04 1.22 0.82 4blcA1 HIS 361 H -0.34 0.60 -0.18 -0.55 8.41 7.95 4blcA1 HIS 361 HA -0.31 0.01 0.46 -0.75 4.63 4.04 4blcA1 HIS 361 HB2 -0.64 0.12 0.16 -0.04 3.26 2.86 4blcA1 HIS 361 HB3 -1.72 -0.05 -0.03 -0.04 3.20 1.36 4blcA1 HIS 361 HD2 -0.08 -0.11 -0.35 -0.04 6.97 6.39 4blcA1 HIS 361 HE1 0.02 -0.03 0.04 -0.04 7.75 7.73 4blcA1 ARG 362 H -0.05 0.58 -0.20 -0.55 8.46 8.23 4blcA1 ARG 362 HA 0.14 0.10 0.13 -0.75 4.34 3.96 4blcA1 ARG 362 HB2 0.03 0.23 0.10 -0.04 1.90 2.21 4blcA1 ARG 362 HB3 0.07 -0.08 -0.07 -0.04 1.80 1.68 4blcA1 ARG 362 HG2 0.13 -0.05 0.00 -0.04 1.67 1.71 4blcA1 ARG 362 HG3 0.27 0.03 -0.04 -0.04 1.67 1.88 4blcA1 ARG 362 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 4blcA1 ARG 362 HD3 0.07 -0.06 -0.03 -0.04 3.22 3.15 4blcA1 HIS 363 H 0.06 0.24 -0.61 -0.55 8.41 7.55 4blcA1 HIS 363 HA -0.01 0.09 0.63 -0.75 4.63 4.59 4blcA1 HIS 363 HB2 -0.02 -0.07 0.00 -0.04 3.26 3.13 4blcA1 HIS 363 HB3 -0.06 0.10 0.16 -0.04 3.20 3.36 4blcA1 HIS 363 HD2 -0.04 0.02 -0.07 -0.04 6.97 6.84 4blcA1 HIS 363 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 4blcA1 ARG 364 H 0.02 0.55 0.15 -0.55 8.46 8.63 4blcA1 ARG 364 HA -0.21 0.00 0.43 -0.75 4.34 3.81 4blcA1 ARG 364 HB2 0.02 -0.08 0.07 -0.04 1.90 1.86 4blcA1 ARG 364 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.83 4blcA1 ARG 364 HG2 -0.05 0.02 -0.22 -0.04 1.67 1.37 4blcA1 ARG 364 HG3 -0.04 0.19 -0.05 -0.04 1.67 1.74 4blcA1 ARG 364 HD2 -0.00 0.02 -0.25 -0.04 3.22 2.95 4blcA1 ARG 364 HD3 0.01 -0.15 -0.17 -0.04 3.22 2.87 4blcA1 LEU 365 H -0.08 0.35 -0.05 -0.55 8.37 8.03 4blcA1 LEU 365 HA -0.04 0.13 0.76 -0.75 4.35 4.44 4blcA1 LEU 365 HB2 -0.06 0.05 0.17 -0.04 1.64 1.76 4blcA1 LEU 365 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 4blcA1 LEU 365 HG -0.11 -0.10 -0.04 -0.04 1.64 1.34 4blcA1 LEU 365 HD13 -0.23 0.02 -0.04 -0.04 0.93 0.64 4blcA1 LEU 365 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.70 4blcA1 GLY 366 H 0.04 0.36 0.07 -0.55 8.43 8.35 4blcA1 GLY 366 HA2 0.03 0.25 0.30 -0.51 4.01 4.09 4blcA1 GLY 366 HA3 0.04 0.09 0.65 -0.51 4.01 4.29 4blcA1 PRO 367 HA 0.11 0.03 0.45 -0.51 4.44 4.52 4blcA1 PRO 367 HB2 0.03 0.06 0.07 -0.04 2.28 2.40 4blcA1 PRO 367 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 4blcA1 PRO 367 HG2 0.03 -0.02 0.14 -0.04 2.03 2.14 4blcA1 PRO 367 HG3 0.05 0.03 0.13 -0.04 2.03 2.20 4blcA1 PRO 367 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 4blcA1 PRO 367 HD3 0.04 0.26 0.25 -0.04 3.65 4.16 4blcA1 ASN 368 H 0.04 0.18 -0.37 -0.55 8.53 7.84 4blcA1 ASN 368 HA -0.07 0.18 0.82 -0.75 4.76 4.94 4blcA1 ASN 368 HB2 0.00 0.20 -0.02 -0.04 2.88 3.02 4blcA1 ASN 368 HB3 -0.03 -0.12 0.14 -0.04 2.79 2.74 4blcA1 ASN 368 HD21 -0.00 0.15 -0.30 -0.04 7.03 6.84 4blcA1 ASN 368 HD22 0.00 0.45 -0.56 -0.04 7.74 7.59 4blcA1 TYR 369 H 0.20 0.64 -0.36 -0.55 8.29 8.21 4blcA1 TYR 369 HA -0.04 0.02 0.21 -0.75 4.56 3.99 4blcA1 TYR 369 HB2 -0.08 0.03 0.05 -0.04 3.06 3.02 4blcA1 TYR 369 HB3 -0.03 0.13 0.05 -0.04 2.98 3.08 4blcA1 TYR 369 HD2 -0.09 0.16 -0.21 -0.04 7.15 6.97 4blcA1 TYR 369 HE2 -0.07 0.00 -0.15 -0.04 6.85 6.60 4blcA1 LEU 370 H -0.49 0.10 -0.75 -0.55 8.37 6.68 4blcA1 LEU 370 HA -0.32 0.18 0.43 -0.75 4.35 3.89 4blcA1 LEU 370 HB2 -0.36 -0.01 -0.04 -0.04 1.64 1.18 4blcA1 LEU 370 HB3 -0.21 -0.01 -0.00 -0.04 1.64 1.37 4blcA1 LEU 370 HG -1.18 -0.03 -0.12 -0.04 1.64 0.27 4blcA1 LEU 370 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.64 4blcA1 LEU 370 HD23 -0.17 0.02 -0.02 -0.04 0.89 0.68 4blcA1 GLN 371 H -0.10 0.65 -0.23 -0.55 8.47 8.23 4blcA1 GLN 371 HA -0.05 0.13 0.67 -0.75 4.36 4.36 4blcA1 GLN 371 HB2 -0.04 0.25 0.07 -0.04 2.15 2.39 4blcA1 GLN 371 HB3 -0.03 -0.11 0.02 -0.04 2.02 1.86 4blcA1 GLN 371 HG2 -0.04 -0.04 -0.06 -0.04 2.40 2.22 4blcA1 GLN 371 HG3 -0.07 -0.03 -0.19 -0.04 2.39 2.06 4blcA1 GLN 371 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.90 4blcA1 GLN 371 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.52 4blcA1 ILE 372 H -0.03 0.25 -0.37 -0.55 8.25 7.55 4blcA1 ILE 372 HA -0.01 0.06 0.41 -0.75 4.18 3.89 4blcA1 ILE 372 HB -0.01 0.11 0.04 -0.04 1.89 1.98 4blcA1 ILE 372 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 4blcA1 ILE 372 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 4blcA1 ILE 372 HG23 -0.03 -0.05 -0.07 -0.04 0.93 0.74 4blcA1 ILE 372 HD13 -0.00 0.03 -0.01 -0.04 0.88 0.86 4blcA1 PRO 373 HA -0.03 0.08 0.35 -0.51 4.44 4.33 4blcA1 PRO 373 HB2 -0.06 -0.06 0.08 -0.04 2.28 2.20 4blcA1 PRO 373 HB3 -0.09 0.02 0.05 -0.04 2.02 1.97 4blcA1 PRO 373 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 4blcA1 PRO 373 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 4blcA1 PRO 373 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 4blcA1 PRO 373 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 4blcA1 VAL 374 H -0.02 0.11 -0.18 -0.55 8.24 7.60 4blcA1 VAL 374 HA 0.04 0.04 0.32 -0.75 4.13 3.77 4blcA1 VAL 374 HB 0.00 -0.07 0.06 -0.04 2.12 2.07 4blcA1 VAL 374 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 4blcA1 VAL 374 HG23 0.20 0.05 0.07 -0.04 0.95 1.23 4blcA1 ASN 375 H 0.00 0.24 -0.53 -0.55 8.53 7.69 4blcA1 ASN 375 HA -0.02 0.10 0.73 -0.75 4.76 4.80 4blcA1 ASN 375 HB2 -0.02 0.12 0.01 -0.04 2.88 2.95 4blcA1 ASN 375 HB3 -0.04 -0.08 0.06 -0.04 2.79 2.69 4blcA1 ASN 375 HD21 -0.11 0.40 -0.08 -0.04 7.03 7.20 4blcA1 ASN 375 HD22 0.01 0.10 0.01 -0.04 7.74 7.83 4blcA1 CYS 376 H 0.06 0.32 -0.19 -0.55 8.50 8.15 4blcA1 CYS 376 HA 0.01 0.28 0.51 -0.75 4.58 4.63 4blcA1 CYS 376 HB2 0.01 0.05 -0.14 -0.04 2.97 2.84 4blcA1 CYS 376 HB3 0.07 0.00 0.05 -0.04 2.97 3.05 4blcA1 PRO 377 HA 0.11 0.09 0.58 -0.51 4.44 4.71 4blcA1 PRO 377 HB2 -0.01 -0.06 0.16 -0.04 2.28 2.32 4blcA1 PRO 377 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 4blcA1 PRO 377 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 4blcA1 PRO 377 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 4blcA1 PRO 377 HD2 0.00 0.07 0.11 -0.04 3.68 3.82 4blcA1 PRO 377 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 4blcA1 TYR 378 H 0.27 0.56 -0.26 -0.55 8.29 8.31 4blcA1 TYR 378 HA -0.01 0.09 0.31 -0.75 4.56 4.20 4blcA1 TYR 378 HB2 -0.05 -0.05 0.07 -0.04 3.06 2.99 4blcA1 TYR 378 HB3 -0.04 0.08 0.01 -0.04 2.98 2.99 4blcA1 TYR 378 HD2 -0.12 0.12 -0.09 -0.04 7.15 7.01 4blcA1 TYR 378 HE2 -0.79 -0.01 -0.06 -0.04 6.85 5.96 4blcA1 ARG 379 H -0.39 0.03 -0.53 -0.55 8.46 7.02 4blcA1 ARG 379 HA -0.21 0.12 0.66 -0.75 4.34 4.15 4blcA1 ARG 379 HB2 -0.28 -0.03 -0.27 -0.04 1.90 1.28 4blcA1 ARG 379 HB3 -0.15 -0.06 -0.21 -0.04 1.80 1.34 4blcA1 ARG 379 HG2 -0.86 -0.04 -0.14 -0.04 1.67 0.59 4blcA1 ARG 379 HG3 -0.49 0.06 -0.01 -0.04 1.67 1.20 4blcA1 ARG 379 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.10 4blcA1 ARG 379 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 4blcA1 ALA 380 H -0.07 0.48 -0.21 -0.55 8.40 8.05 4blcA1 ALA 380 HA -0.04 0.15 0.87 -0.75 4.34 4.57 4blcA1 ALA 380 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.30 4blcA1 ARG 381 H -0.03 0.17 0.13 -0.55 8.46 8.18 4blcA1 ARG 381 HA -0.02 0.22 1.00 -0.75 4.34 4.78 4blcA1 ARG 381 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.84 4blcA1 ARG 381 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.83 4blcA1 ARG 381 HG2 -0.03 -0.05 -0.22 -0.04 1.67 1.33 4blcA1 ARG 381 HG3 -0.03 0.10 -0.24 -0.04 1.67 1.46 4blcA1 ARG 381 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.07 4blcA1 ARG 381 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 4blcA1 VAL 382 H -0.03 0.20 0.08 -0.55 8.24 7.95 4blcA1 VAL 382 HA -0.04 0.10 0.61 -0.75 4.13 4.04 4blcA1 VAL 382 HB -0.04 -0.02 0.12 -0.04 2.12 2.14 4blcA1 VAL 382 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 4blcA1 VAL 382 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.86 4blcA1 ALA 383 H -0.07 0.30 0.14 -0.55 8.40 8.22 4blcA1 ALA 383 HA -0.12 0.11 0.74 -0.75 4.34 4.32 4blcA1 ALA 383 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 4blcA1 ASN 384 H -0.20 0.31 0.12 -0.55 8.53 8.21 4blcA1 ASN 384 HA -0.30 0.15 0.49 -0.75 4.76 4.34 4blcA1 ASN 384 HB2 -0.04 -0.15 0.15 -0.04 2.88 2.81 4blcA1 ASN 384 HB3 -0.07 0.14 -0.09 -0.04 2.79 2.73 4blcA1 ASN 384 HD21 -0.05 0.05 -0.13 -0.04 7.03 6.86 4blcA1 ASN 384 HD22 -0.05 0.04 -0.16 -0.04 7.74 7.54 4blcA1 TYR 385 H 0.05 0.13 0.05 -0.55 8.29 7.96 4blcA1 TYR 385 HA -0.02 0.29 0.72 -0.75 4.56 4.80 4blcA1 TYR 385 HB2 -0.01 -0.05 0.00 -0.04 3.06 2.97 4blcA1 TYR 385 HB3 0.03 0.12 -0.03 -0.04 2.98 3.06 4blcA1 TYR 385 HD2 -0.11 -0.08 -0.28 -0.04 7.15 6.64 4blcA1 TYR 385 HE2 -0.37 0.02 -0.18 -0.04 6.85 6.28 4blcA1 GLN 386 H -0.04 0.01 -0.36 -0.55 8.47 7.53 4blcA1 GLN 386 HA 0.04 0.11 0.65 -0.75 4.36 4.41 4blcA1 GLN 386 HB2 -0.02 -0.06 -0.00 -0.04 2.15 2.03 4blcA1 GLN 386 HB3 -0.01 0.08 -0.07 -0.04 2.02 1.98 4blcA1 GLN 386 HG2 0.03 0.05 -0.01 -0.04 2.40 2.42 4blcA1 GLN 386 HG3 0.04 -0.10 -0.11 -0.04 2.39 2.18 4blcA1 GLN 386 HE21 0.00 0.03 -0.04 -0.04 6.97 6.93 4blcA1 GLN 386 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.56 4blcA1 ARG 387 H 0.02 0.22 0.16 -0.55 8.46 8.31 4blcA1 ARG 387 HA -0.01 0.14 0.61 -0.75 4.34 4.33 4blcA1 ARG 387 HB2 0.03 -0.05 -0.07 -0.04 1.90 1.76 4blcA1 ARG 387 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 4blcA1 ARG 387 HG2 0.02 -0.04 -0.88 -0.04 1.67 0.73 4blcA1 ARG 387 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 4blcA1 ARG 387 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.21 4blcA1 ARG 387 HD3 -0.02 0.12 0.06 -0.04 3.22 3.34 4blcA1 ASP 388 H -0.00 0.13 0.11 -0.55 8.40 8.09 4blcA1 ASP 388 HA 0.00 0.04 0.32 -0.75 4.63 4.24 4blcA1 ASP 388 HB2 0.01 0.20 0.02 -0.04 2.71 2.91 4blcA1 ASP 388 HB3 0.01 -0.19 0.20 -0.04 2.70 2.68 4blcA1 GLY 389 H 0.01 0.00 0.11 -0.55 8.43 8.01 4blcA1 GLY 389 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 4blcA1 GLY 389 HA3 0.01 0.21 0.63 -0.51 4.01 4.35 4blcA1 PRO 390 HA 0.01 0.01 0.49 -0.51 4.44 4.44 4blcA1 PRO 390 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 4blcA1 PRO 390 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 4blcA1 PRO 390 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 4blcA1 PRO 390 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 4blcA1 PRO 390 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 4blcA1 PRO 390 HD3 0.02 0.08 0.18 -0.04 3.65 3.88 4blcA1 MET 391 H 0.01 0.08 0.13 -0.55 8.47 8.14 4blcA1 MET 391 HA 0.01 0.00 0.28 -0.75 4.52 4.06 4blcA1 MET 391 HB2 0.02 0.10 -0.26 -0.04 2.15 1.96 4blcA1 MET 391 HB3 0.01 0.01 0.12 -0.04 2.03 2.13 4blcA1 MET 391 HG2 0.01 -0.08 -0.04 -0.04 2.63 2.48 4blcA1 MET 391 HG3 0.02 0.08 -0.04 -0.04 2.56 2.58 4blcA1 MET 391 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 4blcA1 CYS 392 H 0.00 0.02 -0.17 -0.55 8.50 7.80 4blcA1 CYS 392 HA -0.01 0.10 0.51 -0.75 4.58 4.43 4blcA1 CYS 392 HB2 -0.00 0.29 -0.20 -0.04 2.97 3.02 4blcA1 CYS 392 HB3 -0.00 -0.12 0.04 -0.04 2.97 2.85 4blcA1 MET 393 H -0.01 0.15 0.11 -0.55 8.47 8.18 4blcA1 MET 393 HA -0.01 0.22 0.88 -0.75 4.52 4.86 4blcA1 MET 393 HB2 -0.01 0.03 -0.02 -0.04 2.15 2.11 4blcA1 MET 393 HB3 -0.01 -0.12 0.13 -0.04 2.03 1.99 4blcA1 MET 393 HG2 -0.00 0.12 -0.19 -0.04 2.63 2.51 4blcA1 MET 393 HG3 -0.00 0.04 -0.08 -0.04 2.56 2.48 4blcA1 MET 393 HE3 0.01 0.00 -0.26 -0.04 2.10 1.81 4blcA1 MET 394 H -0.01 0.10 0.14 -0.55 8.47 8.15 4blcA1 MET 394 HA -0.01 0.05 0.34 -0.75 4.52 4.14 4blcA1 MET 394 HB2 -0.02 0.25 -0.17 -0.04 2.15 2.18 4blcA1 MET 394 HB3 -0.02 -0.35 0.35 -0.04 2.03 1.97 4blcA1 MET 394 HG2 -0.02 0.00 0.08 -0.04 2.63 2.65 4blcA1 MET 394 HG3 -0.02 0.00 0.09 -0.04 2.56 2.59 4blcA1 MET 394 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 4blcA1 ASP 395 H -0.02 0.09 0.19 -0.55 8.40 8.11 4blcA1 ASP 395 HA -0.01 0.30 0.80 -0.75 4.63 4.96 4blcA1 ASP 395 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.80 4blcA1 ASP 395 HB3 -0.01 0.06 0.04 -0.04 2.70 2.74 4blcA1 ASN 396 H -0.02 0.23 -0.10 -0.55 8.53 8.09 4blcA1 ASN 396 HA -0.02 0.09 0.28 -0.75 4.76 4.35 4blcA1 ASN 396 HB2 -0.01 0.00 -0.29 -0.04 2.88 2.54 4blcA1 ASN 396 HB3 -0.01 0.18 0.26 -0.04 2.79 3.18 4blcA1 ASN 396 HD21 0.00 -0.19 0.12 -0.04 7.03 6.92 4blcA1 ASN 396 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 4blcA1 GLN 397 H -0.03 -0.08 -0.15 -0.55 8.47 7.66 4blcA1 GLN 397 HA -0.05 -0.04 0.26 -0.75 4.36 3.78 4blcA1 GLN 397 HB2 -0.06 0.35 -0.06 -0.04 2.15 2.34 4blcA1 GLN 397 HB3 -0.08 -0.04 0.19 -0.04 2.02 2.05 4blcA1 GLN 397 HG2 -0.07 -0.01 0.05 -0.04 2.40 2.33 4blcA1 GLN 397 HG3 -0.06 -0.08 -0.22 -0.04 2.39 2.00 4blcA1 GLN 397 HE21 -0.11 -0.25 -0.13 -0.04 6.97 6.44 4blcA1 GLN 397 HE22 -0.07 0.11 -0.09 -0.04 7.69 7.60 4blcA1 GLY 398 H -0.02 0.11 -0.63 -0.55 8.43 7.34 4blcA1 GLY 398 HA2 -0.02 0.09 0.27 -0.51 4.01 3.84 4blcA1 GLY 398 HA3 -0.02 -0.12 0.33 -0.51 4.01 3.69 4blcA1 GLY 399 H -0.02 0.05 0.14 -0.55 8.43 8.06 4blcA1 GLY 399 HA2 -0.01 0.21 0.75 -0.51 4.01 4.45 4blcA1 GLY 399 HA3 -0.02 -0.08 0.35 -0.51 4.01 3.75 4blcA1 ALA 400 H -0.03 0.37 -0.20 -0.55 8.40 7.99 4blcA1 ALA 400 HA -0.03 -0.00 0.42 -0.75 4.34 3.98 4blcA1 ALA 400 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 4blcA1 PRO 401 HA 0.04 -0.01 0.44 -0.51 4.44 4.41 4blcA1 PRO 401 HB2 0.00 0.02 0.08 -0.04 2.28 2.35 4blcA1 PRO 401 HB3 -0.10 -0.03 0.10 -0.04 2.02 1.94 4blcA1 PRO 401 HG2 0.08 -0.03 0.02 -0.04 2.03 2.05 4blcA1 PRO 401 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 4blcA1 PRO 401 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 4blcA1 PRO 401 HD3 -0.01 0.14 0.22 -0.04 3.65 3.95 4blcA1 ASN 402 H 0.19 0.07 0.14 -0.55 8.53 8.39 4blcA1 ASN 402 HA 0.19 0.26 0.76 -0.75 4.76 5.22 4blcA1 ASN 402 HB2 0.13 0.04 0.12 -0.04 2.88 3.12 4blcA1 ASN 402 HB3 0.09 0.14 0.01 -0.04 2.79 2.98 4blcA1 ASN 402 HD21 0.08 -0.07 -0.02 -0.04 7.03 6.99 4blcA1 ASN 402 HD22 0.07 0.03 -0.00 -0.04 7.74 7.80 4blcA1 TYR 403 H -0.03 0.15 -0.33 -0.55 8.29 7.52 4blcA1 TYR 403 HA 0.05 0.20 0.80 -0.75 4.56 4.86 4blcA1 TYR 403 HB2 0.02 0.04 0.00 -0.04 3.06 3.07 4blcA1 TYR 403 HB3 0.06 0.04 -0.18 -0.04 2.98 2.85 4blcA1 TYR 403 HD2 0.04 0.04 -0.19 -0.04 7.15 7.01 4blcA1 TYR 403 HE2 0.05 0.00 0.03 -0.04 6.85 6.90 4blcA1 TYR 404 H -0.02 0.26 0.12 -0.55 8.29 8.10 4blcA1 TYR 404 HA -0.42 0.01 0.72 -0.75 4.56 4.12 4blcA1 TYR 404 HB2 -1.72 0.03 -0.21 -0.04 3.06 1.12 4blcA1 TYR 404 HB3 -0.44 -0.00 0.03 -0.04 2.98 2.53 4blcA1 TYR 404 HD2 -0.27 0.01 -0.02 -0.04 7.15 6.84 4blcA1 TYR 404 HE2 -0.19 0.03 0.04 -0.04 6.85 6.69 4blcA1 PRO 405 HA -0.86 0.10 0.41 -0.51 4.44 3.57 4blcA1 PRO 405 HB2 -0.31 0.03 0.01 -0.04 2.28 1.97 4blcA1 PRO 405 HB3 -0.74 0.03 0.11 -0.04 2.02 1.37 4blcA1 PRO 405 HG2 -0.13 0.00 0.00 -0.04 2.03 1.87 4blcA1 PRO 405 HG3 -0.21 0.02 0.07 -0.04 2.03 1.87 4blcA1 PRO 405 HD2 -0.07 0.07 0.23 -0.04 3.68 3.87 4blcA1 PRO 405 HD3 -0.17 0.11 0.30 -0.04 3.65 3.85 4blcA1 ASN 406 H -0.16 0.31 0.24 -0.55 8.53 8.38 4blcA1 ASN 406 HA 0.08 0.14 0.63 -0.75 4.76 4.85 4blcA1 ASN 406 HB2 -0.06 -0.08 0.09 -0.04 2.88 2.79 4blcA1 ASN 406 HB3 -0.85 0.27 -0.14 -0.04 2.79 2.02 4blcA1 ASN 406 HD21 0.27 0.02 -0.03 -0.04 7.03 7.24 4blcA1 ASN 406 HD22 -0.15 0.54 0.12 -0.04 7.74 8.20 4blcA1 SER 407 H -0.05 0.20 0.08 -0.55 8.46 8.15 4blcA1 SER 407 HA -0.13 0.20 0.85 -0.75 4.49 4.66 4blcA1 SER 407 HB2 -0.37 0.03 0.26 -0.04 3.95 3.83 4blcA1 SER 407 HB3 -0.16 0.03 0.09 -0.04 3.93 3.85 4blcA1 PHE 408 H 0.07 0.13 -0.39 -0.55 8.34 7.59 4blcA1 PHE 408 HA 0.01 0.27 0.98 -0.75 4.62 5.12 4blcA1 PHE 408 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.11 4blcA1 PHE 408 HB3 0.01 0.07 0.19 -0.04 3.06 3.29 4blcA1 PHE 408 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 4blcA1 PHE 408 HE2 0.09 -0.00 -0.01 -0.04 7.38 7.41 4blcA1 PHE 408 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 4blcA1 SER 409 H 0.04 0.10 -0.06 -0.55 8.46 7.99 4blcA1 SER 409 HA 0.04 0.04 0.30 -0.75 4.49 4.12 4blcA1 SER 409 HB2 0.07 0.26 0.06 -0.04 3.95 4.29 4blcA1 SER 409 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 4blcA1 ALA 410 H 0.11 -0.13 -0.24 -0.55 8.40 7.59 4blcA1 ALA 410 HA 0.01 0.11 0.47 -0.75 4.34 4.17 4blcA1 ALA 410 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 4blcA1 PRO 411 HA -0.03 0.02 0.36 -0.51 4.44 4.28 4blcA1 PRO 411 HB2 -0.21 -0.01 -0.15 -0.04 2.28 1.86 4blcA1 PRO 411 HB3 -0.11 0.07 0.03 -0.04 2.02 1.97 4blcA1 PRO 411 HG2 -0.30 -0.00 -0.16 -0.04 2.03 1.52 4blcA1 PRO 411 HG3 -0.13 0.03 0.03 -0.04 2.03 1.92 4blcA1 PRO 411 HD2 -0.41 0.15 0.06 -0.04 3.68 3.44 4blcA1 PRO 411 HD3 -0.14 0.11 0.18 -0.04 3.65 3.76 4blcA1 GLU 412 H -0.02 0.18 0.18 -0.55 8.60 8.39 4blcA1 GLU 412 HA -0.11 0.14 0.92 -0.75 4.29 4.49 4blcA1 GLU 412 HB2 0.03 -0.00 -0.00 -0.04 2.09 2.07 4blcA1 GLU 412 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 4blcA1 GLU 412 HG2 0.06 0.11 -0.29 -0.04 2.34 2.17 4blcA1 GLU 412 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 4blcA1 HIS 413 H -0.42 0.08 0.13 -0.55 8.41 7.65 4blcA1 HIS 413 HA -0.00 0.12 0.53 -0.75 4.63 4.53 4blcA1 HIS 413 HB2 0.04 0.05 -0.06 -0.04 3.26 3.25 4blcA1 HIS 413 HB3 0.03 0.03 0.06 -0.04 3.20 3.28 4blcA1 HIS 413 HD2 0.09 -0.01 -0.01 -0.04 6.97 6.99 4blcA1 HIS 413 HE1 0.16 0.00 -0.00 -0.04 7.75 7.87 4blcA1 GLN 414 H 0.10 0.19 0.17 -0.55 8.47 8.38 4blcA1 GLN 414 HA 0.08 0.19 0.79 -0.75 4.36 4.67 4blcA1 GLN 414 HB2 0.03 0.10 0.12 -0.04 2.15 2.36 4blcA1 GLN 414 HB3 0.03 -0.03 0.19 -0.04 2.02 2.17 4blcA1 GLN 414 HG2 0.02 -0.18 -0.01 -0.04 2.40 2.19 4blcA1 GLN 414 HG3 0.03 0.06 0.05 -0.04 2.39 2.48 4blcA1 GLN 414 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 4blcA1 GLN 414 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 4blcA1 PRO 415 HA -0.02 0.11 0.36 -0.51 4.44 4.38 4blcA1 PRO 415 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 4blcA1 PRO 415 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 4blcA1 PRO 415 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 4blcA1 PRO 415 HG3 0.06 0.06 0.03 -0.04 2.03 2.14 4blcA1 PRO 415 HD2 0.04 0.05 0.21 -0.04 3.68 3.95 4blcA1 PRO 415 HD3 0.10 0.40 0.32 -0.04 3.65 4.43 4blcA1 SER 416 H 0.01 0.10 -0.23 -0.55 8.46 7.80 4blcA1 SER 416 HA 0.00 0.12 0.46 -0.75 4.49 4.31 4blcA1 SER 416 HB2 0.00 0.04 0.10 -0.04 3.95 4.06 4blcA1 SER 416 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 4blcA1 ALA 417 H 0.01 0.32 -0.57 -0.55 8.40 7.61 4blcA1 ALA 417 HA -0.00 0.15 0.73 -0.75 4.34 4.46 4blcA1 ALA 417 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 4blcA1 LEU 418 H 0.00 0.25 -0.47 -0.55 8.37 7.61 4blcA1 LEU 418 HA 0.00 0.09 0.80 -0.75 4.35 4.49 4blcA1 LEU 418 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 4blcA1 LEU 418 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.58 4blcA1 LEU 418 HG -0.03 0.02 -0.02 -0.04 1.64 1.57 4blcA1 LEU 418 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 4blcA1 LEU 418 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 4blcA1 GLU 419 H 0.02 0.09 0.10 -0.55 8.60 8.26 4blcA1 GLU 419 HA 0.06 0.04 0.32 -0.75 4.29 3.95 4blcA1 GLU 419 HB2 0.04 -0.04 -0.04 -0.04 2.09 2.01 4blcA1 GLU 419 HB3 0.08 0.05 -0.03 -0.04 1.99 2.05 4blcA1 GLU 419 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 4blcA1 GLU 419 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 4blcA1 HIS 420 H 0.17 0.09 0.08 -0.55 8.41 8.21 4blcA1 HIS 420 HA 0.01 0.06 0.46 -0.75 4.63 4.41 4blcA1 HIS 420 HB2 0.00 0.00 0.03 -0.04 3.26 3.26 4blcA1 HIS 420 HB3 0.05 -0.05 0.10 -0.04 3.20 3.25 4blcA1 HIS 420 HD2 -0.06 0.11 -0.02 -0.04 6.97 6.96 4blcA1 HIS 420 HE1 -0.19 -0.09 -0.04 -0.04 7.75 7.39 4blcA1 ARG 421 H -0.21 0.12 0.21 -0.55 8.46 8.03 4blcA1 ARG 421 HA 0.02 0.05 0.40 -0.75 4.34 4.06 4blcA1 ARG 421 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.81 4blcA1 ARG 421 HB3 -0.04 0.05 0.09 -0.04 1.80 1.85 4blcA1 ARG 421 HG2 -0.12 0.04 0.10 -0.04 1.67 1.65 4blcA1 ARG 421 HG3 -0.24 -0.02 0.10 -0.04 1.67 1.46 4blcA1 ARG 421 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 4blcA1 ARG 421 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.11 4blcA1 THR 422 H 0.14 0.26 0.20 -0.55 8.28 8.33 4blcA1 THR 422 HA 0.06 0.11 0.76 -0.75 4.39 4.57 4blcA1 THR 422 HB 0.38 -0.01 -0.02 -0.04 4.32 4.63 4blcA1 THR 422 HG23 -0.23 -0.01 -0.12 -0.04 1.22 0.81 4blcA1 HIS 423 H 0.06 0.13 0.14 -0.55 8.41 8.19 4blcA1 HIS 423 HA 0.06 0.13 0.72 -0.75 4.63 4.77 4blcA1 HIS 423 HB2 -0.01 0.00 0.06 -0.04 3.26 3.27 4blcA1 HIS 423 HB3 -0.06 -0.01 0.10 -0.04 3.20 3.18 4blcA1 HIS 423 HD2 0.05 0.01 0.11 -0.04 6.97 7.10 4blcA1 HIS 423 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.61 4blcA1 PHE 424 H 0.01 0.32 0.25 -0.55 8.34 8.36 4blcA1 PHE 424 HA -0.21 0.13 0.67 -0.75 4.62 4.46 4blcA1 PHE 424 HB2 -0.04 -0.00 -0.00 -0.04 3.15 3.07 4blcA1 PHE 424 HB3 -0.07 -0.03 -0.02 -0.04 3.06 2.90 4blcA1 PHE 424 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.05 4blcA1 PHE 424 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 4blcA1 PHE 424 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.16 4blcA1 SER 425 H -0.03 0.25 0.08 -0.55 8.46 8.21 4blcA1 SER 425 HA 0.02 0.08 0.57 -0.75 4.49 4.41 4blcA1 SER 425 HB2 0.03 -0.01 0.03 -0.04 3.95 3.97 4blcA1 SER 425 HB3 -0.09 0.12 -0.15 -0.04 3.93 3.77 4blcA1 GLY 426 H 0.06 0.38 0.20 -0.55 8.43 8.52 4blcA1 GLY 426 HA2 0.06 0.03 0.36 -0.51 4.01 3.95 4blcA1 GLY 426 HA3 0.06 0.11 0.45 -0.51 4.01 4.12 4blcA1 ASP 427 H 0.18 0.11 0.14 -0.55 8.40 8.29 4blcA1 ASP 427 HA 0.08 0.10 0.60 -0.75 4.63 4.65 4blcA1 ASP 427 HB2 0.19 -0.02 0.01 -0.04 2.71 2.85 4blcA1 ASP 427 HB3 0.05 0.06 -0.00 -0.04 2.70 2.77 4blcA1 VAL 428 H 0.04 0.15 0.15 -0.55 8.24 8.03 4blcA1 VAL 428 HA 0.07 0.14 0.71 -0.75 4.13 4.30 4blcA1 VAL 428 HB 0.00 -0.03 0.21 -0.04 2.12 2.26 4blcA1 VAL 428 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 4blcA1 VAL 428 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 4blcA1 GLN 429 H -0.12 0.35 0.19 -0.55 8.47 8.34 4blcA1 GLN 429 HA -0.18 0.08 0.34 -0.75 4.36 3.85 4blcA1 GLN 429 HB2 -0.29 -0.08 0.09 -0.04 2.15 1.82 4blcA1 GLN 429 HB3 -0.20 0.23 -0.12 -0.04 2.02 1.88 4blcA1 GLN 429 HG2 -0.61 0.00 -0.43 -0.04 2.40 1.32 4blcA1 GLN 429 HG3 -1.48 -0.03 -0.43 -0.04 2.39 0.41 4blcA1 GLN 429 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 4blcA1 GLN 429 HE22 0.11 -0.02 -0.12 -0.04 7.69 7.63 4blcA1 ARG 430 H -0.24 0.17 0.08 -0.55 8.46 7.92 4blcA1 ARG 430 HA -0.12 0.14 0.72 -0.75 4.34 4.32 4blcA1 ARG 430 HB2 -0.10 -0.00 0.20 -0.04 1.90 1.95 4blcA1 ARG 430 HB3 -0.05 0.02 0.05 -0.04 1.80 1.78 4blcA1 ARG 430 HG2 -0.04 0.03 -0.01 -0.04 1.67 1.60 4blcA1 ARG 430 HG3 -0.09 -0.06 -0.06 -0.04 1.67 1.43 4blcA1 ARG 430 HD2 -0.05 -0.00 0.03 -0.04 3.22 3.16 4blcA1 ARG 430 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 4blcA1 PHE 431 H -0.04 0.28 0.14 -0.55 8.34 8.17 4blcA1 PHE 431 HA 0.02 0.04 0.52 -0.75 4.62 4.45 4blcA1 PHE 431 HB2 0.02 -0.01 0.08 -0.04 3.15 3.21 4blcA1 PHE 431 HB3 0.03 0.04 -0.00 -0.04 3.06 3.09 4blcA1 PHE 431 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 4blcA1 PHE 431 HE2 0.01 -0.00 0.03 -0.04 7.38 7.38 4blcA1 PHE 431 HZ 0.02 0.13 0.01 -0.04 7.32 7.44 4blcA1 ASN 432 H 0.14 0.14 0.19 -0.55 8.53 8.44 4blcA1 ASN 432 HA 0.07 0.07 0.60 -0.75 4.76 4.75 4blcA1 ASN 432 HB2 0.05 0.08 0.17 -0.04 2.88 3.14 4blcA1 ASN 432 HB3 0.06 -0.00 0.13 -0.04 2.79 2.94 4blcA1 ASN 432 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 4blcA1 ASN 432 HD22 0.03 0.05 0.04 -0.04 7.74 7.82 4blcA1 SER 433 H 0.07 0.17 0.16 -0.55 8.46 8.31 4blcA1 SER 433 HA 0.07 0.23 0.84 -0.75 4.49 4.87 4blcA1 SER 433 HB2 0.07 0.02 0.17 -0.04 3.95 4.16 4blcA1 SER 433 HB3 0.09 0.08 -0.04 -0.04 3.93 4.01 4blcA1 ALA 434 H 0.04 0.07 -0.12 -0.55 8.40 7.84 4blcA1 ALA 434 HA 0.02 0.15 0.54 -0.75 4.34 4.30 4blcA1 ALA 434 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 4blcA1 ASN 435 H 0.03 0.09 -0.05 -0.55 8.53 8.05 4blcA1 ASN 435 HA 0.01 0.13 0.31 -0.75 4.76 4.45 4blcA1 ASN 435 HB2 0.03 0.04 0.01 -0.04 2.88 2.91 4blcA1 ASN 435 HB3 0.02 0.04 0.13 -0.04 2.79 2.93 4blcA1 ASN 435 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 4blcA1 ASN 435 HD22 0.04 0.07 -0.03 -0.04 7.74 7.77 4blcA1 ASP 436 H 0.04 0.14 -1.05 -0.55 8.40 6.97 4blcA1 ASP 436 HA 0.06 0.02 0.37 -0.75 4.63 4.33 4blcA1 ASP 436 HB2 0.05 0.16 0.09 -0.04 2.71 2.97 4blcA1 ASP 436 HB3 0.07 -0.01 0.11 -0.04 2.70 2.83 4blcA1 ASP 437 H 0.05 0.37 0.37 -0.55 8.40 8.64 4blcA1 ASP 437 HA 0.03 -0.04 0.45 -0.75 4.63 4.31 4blcA1 ASP 437 HB2 0.17 0.07 0.16 -0.04 2.71 3.07 4blcA1 ASP 437 HB3 0.11 0.08 0.05 -0.04 2.70 2.90 4blcA1 ASN 438 H -0.01 0.12 0.03 -0.55 8.53 8.12 4blcA1 ASN 438 HA -0.06 0.30 0.94 -0.75 4.76 5.19 4blcA1 ASN 438 HB2 -0.05 -0.00 -0.06 -0.04 2.88 2.73 4blcA1 ASN 438 HB3 -0.05 0.15 0.05 -0.04 2.79 2.90 4blcA1 ASN 438 HD21 -0.01 0.22 -0.12 -0.04 7.03 7.07 4blcA1 ASN 438 HD22 -0.04 -0.07 -0.27 -0.04 7.74 7.32 4blcA1 VAL 439 H -0.03 -0.09 -0.03 -0.55 8.24 7.54 4blcA1 VAL 439 HA -0.05 0.24 1.02 -0.75 4.13 4.59 4blcA1 VAL 439 HB -0.00 0.08 0.02 -0.04 2.12 2.19 4blcA1 VAL 439 HG13 -0.04 0.00 -0.32 -0.04 0.97 0.58 4blcA1 VAL 439 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 4blcA1 THR 440 H -0.00 0.02 0.09 -0.55 8.28 7.84 4blcA1 THR 440 HA 0.04 0.14 0.40 -0.75 4.39 4.23 4blcA1 THR 440 HB 0.07 -0.04 0.17 -0.04 4.32 4.48 4blcA1 THR 440 HG23 0.22 0.03 -0.13 -0.04 1.22 1.30 4blcA1 GLN 441 H -0.18 0.17 -0.06 -0.55 8.47 7.86 4blcA1 GLN 441 HA -0.03 0.06 0.37 -0.75 4.36 4.00 4blcA1 GLN 441 HB2 -0.38 0.06 0.07 -0.04 2.15 1.86 4blcA1 GLN 441 HB3 -0.25 0.03 -0.03 -0.04 2.02 1.73 4blcA1 GLN 441 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.36 4blcA1 GLN 441 HG3 -0.49 0.03 0.07 -0.04 2.39 1.96 4blcA1 GLN 441 HE21 0.22 0.34 0.15 -0.04 6.97 7.64 4blcA1 GLN 441 HE22 0.16 0.00 0.03 -0.04 7.69 7.84 4blcA1 VAL 442 H -0.26 0.06 -0.48 -0.55 8.24 7.01 4blcA1 VAL 442 HA -0.13 0.04 0.35 -0.75 4.13 3.63 4blcA1 VAL 442 HB 0.03 0.12 0.06 -0.04 2.12 2.28 4blcA1 VAL 442 HG13 0.19 -0.01 -0.16 -0.04 0.97 0.96 4blcA1 VAL 442 HG23 -0.19 -0.01 -0.09 -0.04 0.95 0.62 4blcA1 ARG 443 H 0.03 0.81 -0.02 -0.55 8.46 8.73 4blcA1 ARG 443 HA 0.16 -0.04 0.35 -0.75 4.34 4.06 4blcA1 ARG 443 HB2 0.09 0.12 0.18 -0.04 1.90 2.25 4blcA1 ARG 443 HB3 0.07 0.23 0.30 -0.04 1.80 2.35 4blcA1 ARG 443 HG2 0.10 -0.05 -0.20 -0.04 1.67 1.48 4blcA1 ARG 443 HG3 0.16 -0.09 -0.00 -0.04 1.67 1.70 4blcA1 ARG 443 HD2 0.06 -0.07 0.04 -0.04 3.22 3.21 4blcA1 ARG 443 HD3 0.10 -0.06 0.04 -0.04 3.22 3.25 4blcA1 THR 444 H 0.07 0.42 -0.24 -0.55 8.28 7.98 4blcA1 THR 444 HA 0.08 0.00 0.44 -0.75 4.39 4.16 4blcA1 THR 444 HB 0.10 0.18 0.15 -0.04 4.32 4.70 4blcA1 THR 444 HG23 0.08 -0.03 -0.06 -0.04 1.22 1.16 4blcA1 PHE 445 H 0.23 0.50 -0.10 -0.55 8.34 8.42 4blcA1 PHE 445 HA 0.02 -0.08 0.42 -0.75 4.62 4.23 4blcA1 PHE 445 HB2 0.12 -0.01 0.10 -0.04 3.15 3.32 4blcA1 PHE 445 HB3 0.10 0.17 0.18 -0.04 3.06 3.47 4blcA1 PHE 445 HD2 0.08 -0.01 -0.09 -0.04 7.28 7.21 4blcA1 PHE 445 HE2 -0.07 0.11 -0.14 -0.04 7.38 7.24 4blcA1 PHE 445 HZ -0.24 -0.04 -0.03 -0.04 7.32 6.97 4blcA1 TYR 446 H 0.27 0.62 -0.10 -0.55 8.29 8.54 4blcA1 TYR 446 HA -0.31 -0.01 0.33 -0.75 4.56 3.81 4blcA1 TYR 446 HB2 -0.01 -0.01 0.03 -0.04 3.06 3.04 4blcA1 TYR 446 HB3 -0.02 0.11 0.10 -0.04 2.98 3.13 4blcA1 TYR 446 HD2 -0.67 0.05 -0.15 -0.04 7.15 6.34 4blcA1 TYR 446 HE2 -0.70 -0.01 -0.06 -0.04 6.85 6.04 4blcA1 LEU 447 H 0.08 0.49 -0.16 -0.55 8.37 8.23 4blcA1 LEU 447 HA -0.18 0.11 0.70 -0.75 4.35 4.22 4blcA1 LEU 447 HB2 0.04 0.01 0.12 -0.04 1.64 1.76 4blcA1 LEU 447 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.56 4blcA1 LEU 447 HG 0.21 0.07 0.05 -0.04 1.64 1.92 4blcA1 LEU 447 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.04 4blcA1 LEU 447 HD23 -0.20 -0.03 -0.05 -0.04 0.89 0.58 4blcA1 LYS 448 H -0.04 0.66 0.18 -0.55 8.42 8.67 4blcA1 LYS 448 HA -0.07 0.18 0.90 -0.75 4.32 4.57 4blcA1 LYS 448 HB2 0.00 0.01 0.18 -0.04 1.87 2.02 4blcA1 LYS 448 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 4blcA1 LYS 448 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 4blcA1 LYS 448 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 4blcA1 LYS 448 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 4blcA1 LYS 448 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 4blcA1 LYS 448 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 4blcA1 LYS 448 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 4blcA1 VAL 449 H -0.10 0.27 0.17 -0.55 8.24 8.03 4blcA1 VAL 449 HA -0.08 0.02 0.45 -0.75 4.13 3.76 4blcA1 VAL 449 HB -0.43 0.17 0.14 -0.04 2.12 1.96 4blcA1 VAL 449 HG13 0.09 -0.03 0.03 -0.04 0.97 1.03 4blcA1 VAL 449 HG23 0.16 -0.00 -0.01 -0.04 0.95 1.06 4blcA1 LEU 450 H -0.35 0.24 -0.40 -0.55 8.37 7.31 4blcA1 LEU 450 HA -0.28 0.10 0.92 -0.75 4.35 4.34 4blcA1 LEU 450 HB2 -0.51 0.27 0.00 -0.04 1.64 1.36 4blcA1 LEU 450 HB3 -0.38 -0.19 0.07 -0.04 1.64 1.10 4blcA1 LEU 450 HG -1.12 0.20 -0.16 -0.04 1.64 0.52 4blcA1 LEU 450 HD13 -0.40 -0.02 -0.11 -0.04 0.93 0.35 4blcA1 LEU 450 HD23 -0.48 0.00 -0.17 -0.04 0.89 0.19 4blcA1 ASN 451 H -0.20 -0.00 0.20 -0.55 8.53 7.98 4blcA1 ASN 451 HA -0.16 0.35 0.87 -0.75 4.76 5.07 4blcA1 ASN 451 HB2 -0.10 -0.03 0.17 -0.04 2.88 2.88 4blcA1 ASN 451 HB3 -0.11 0.16 -0.02 -0.04 2.79 2.79 4blcA1 ASN 451 HD21 -0.07 0.00 0.03 -0.04 7.03 6.95 4blcA1 ASN 451 HD22 -0.07 0.13 0.02 -0.04 7.74 7.78 4blcA1 GLU 452 H -0.12 0.22 0.15 -0.55 8.60 8.31 4blcA1 GLU 452 HA -0.16 0.11 0.33 -0.75 4.29 3.81 4blcA1 GLU 452 HB2 -0.08 -0.01 0.17 -0.04 2.09 2.13 4blcA1 GLU 452 HB3 -0.08 0.04 -0.03 -0.04 1.99 1.89 4blcA1 GLU 452 HG2 -0.10 0.04 0.07 -0.04 2.34 2.32 4blcA1 GLU 452 HG3 -0.07 0.03 0.04 -0.04 2.34 2.30 4blcA1 GLU 453 H -0.09 0.08 -0.17 -0.55 8.60 7.88 4blcA1 GLU 453 HA -0.06 0.10 0.38 -0.75 4.29 3.95 4blcA1 GLU 453 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.09 4blcA1 GLU 453 HB3 -0.06 0.01 0.05 -0.04 1.99 1.95 4blcA1 GLU 453 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 4blcA1 GLU 453 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33 4blcA1 GLN 454 H -0.11 0.05 -0.11 -0.55 8.47 7.76 4blcA1 GLN 454 HA -0.08 0.02 0.41 -0.75 4.36 3.96 4blcA1 GLN 454 HB2 -0.20 0.03 0.19 -0.04 2.15 2.13 4blcA1 GLN 454 HB3 -0.14 0.03 0.09 -0.04 2.02 1.95 4blcA1 GLN 454 HG2 -0.08 0.03 0.08 -0.04 2.40 2.39 4blcA1 GLN 454 HG3 -0.10 -0.11 0.12 -0.04 2.39 2.26 4blcA1 GLN 454 HE21 -0.10 0.16 0.08 -0.04 6.97 7.07 4blcA1 GLN 454 HE22 -0.08 -0.04 0.06 -0.04 7.69 7.58 4blcA1 ARG 455 H -0.23 0.60 -0.07 -0.55 8.46 8.21 4blcA1 ARG 455 HA -0.30 0.03 0.39 -0.75 4.34 3.70 4blcA1 ARG 455 HB2 -0.28 0.06 0.06 -0.04 1.90 1.69 4blcA1 ARG 455 HB3 -0.30 -0.04 -0.08 -0.04 1.80 1.35 4blcA1 ARG 455 HG2 -1.26 -0.05 0.00 -0.04 1.67 0.32 4blcA1 ARG 455 HG3 -0.65 0.02 -0.03 -0.04 1.67 0.97 4blcA1 ARG 455 HD2 -0.40 -0.10 -0.12 -0.04 3.22 2.57 4blcA1 ARG 455 HD3 -0.95 -0.07 -0.08 -0.04 3.22 2.08 4blcA1 LYS 456 H -0.11 0.47 -0.35 -0.55 8.42 7.89 4blcA1 LYS 456 HA -0.04 -0.01 0.39 -0.75 4.32 3.90 4blcA1 LYS 456 HB2 -0.06 0.14 0.19 -0.04 1.87 2.10 4blcA1 LYS 456 HB3 -0.04 0.08 0.13 -0.04 1.79 1.91 4blcA1 LYS 456 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 4blcA1 LYS 456 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 4blcA1 LYS 456 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 4blcA1 LYS 456 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 4blcA1 LYS 456 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 4blcA1 LYS 456 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 4blcA1 ARG 457 H -0.04 0.32 -0.05 -0.55 8.46 8.14 4blcA1 ARG 457 HA 0.02 0.03 0.53 -0.75 4.34 4.17 4blcA1 ARG 457 HB2 -0.01 0.05 0.20 -0.04 1.90 2.10 4blcA1 ARG 457 HB3 0.03 0.02 0.02 -0.04 1.80 1.83 4blcA1 ARG 457 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 4blcA1 ARG 457 HG3 -0.02 0.07 0.02 -0.04 1.67 1.71 4blcA1 ARG 457 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 4blcA1 ARG 457 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 4blcA1 LEU 458 H -0.01 0.63 0.04 -0.55 8.37 8.49 4blcA1 LEU 458 HA 0.14 0.30 0.37 -0.75 4.35 4.41 4blcA1 LEU 458 HB2 0.03 -0.04 0.06 -0.04 1.64 1.66 4blcA1 LEU 458 HB3 -0.05 0.06 0.17 -0.04 1.64 1.79 4blcA1 LEU 458 HG 0.10 -0.05 -0.28 -0.04 1.64 1.36 4blcA1 LEU 458 HD13 0.28 0.02 -0.18 -0.04 0.93 1.00 4blcA1 LEU 458 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.85 4blcA1 CYS 459 H -0.01 0.56 -0.13 -0.55 8.50 8.38 4blcA1 CYS 459 HA -0.04 -0.01 0.43 -0.75 4.58 4.21 4blcA1 CYS 459 HB2 0.00 0.12 0.03 -0.04 2.97 3.08 4blcA1 CYS 459 HB3 -0.00 -0.08 -0.05 -0.04 2.97 2.78 4blcA1 GLU 460 H 0.04 0.36 -0.44 -0.55 8.60 8.01 4blcA1 GLU 460 HA 0.09 -0.01 0.48 -0.75 4.29 4.10 4blcA1 GLU 460 HB2 0.05 0.21 0.37 -0.04 2.09 2.68 4blcA1 GLU 460 HB3 0.08 -0.04 0.05 -0.04 1.99 2.03 4blcA1 GLU 460 HG2 0.09 -0.05 0.03 -0.04 2.34 2.37 4blcA1 GLU 460 HG3 0.06 -0.04 0.06 -0.04 2.34 2.39 4blcA1 ASN 461 H 0.12 0.79 0.07 -0.55 8.53 8.97 4blcA1 ASN 461 HA 0.22 -0.03 0.40 -0.75 4.76 4.59 4blcA1 ASN 461 HB2 0.36 0.20 0.25 -0.04 2.88 3.66 4blcA1 ASN 461 HB3 0.58 -0.06 0.07 -0.04 2.79 3.33 4blcA1 ASN 461 HD21 0.10 -0.22 -0.10 -0.04 7.03 6.76 4blcA1 ASN 461 HD22 0.19 0.73 0.09 -0.04 7.74 8.71 4blcA1 ILE 462 H 0.03 0.70 -0.03 -0.55 8.25 8.40 4blcA1 ILE 462 HA -0.70 0.03 0.47 -0.75 4.18 3.22 4blcA1 ILE 462 HB -0.20 0.04 0.19 -0.04 1.89 1.87 4blcA1 ILE 462 HG12 -0.43 -0.05 -0.01 -0.04 1.49 0.95 4blcA1 ILE 462 HG13 -0.39 0.07 0.03 -0.04 1.21 0.87 4blcA1 ILE 462 HG23 -0.39 -0.02 -0.17 -0.04 0.93 0.31 4blcA1 ILE 462 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.55 4blcA1 ALA 463 H -0.09 0.69 -0.02 -0.55 8.40 8.43 4blcA1 ALA 463 HA -0.21 -0.09 0.29 -0.75 4.34 3.58 4blcA1 ALA 463 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 4blcA1 GLY 464 H 0.00 0.53 -0.51 -0.55 8.43 7.91 4blcA1 GLY 464 HA2 -0.43 -0.01 0.42 -0.51 4.01 3.47 4blcA1 GLY 464 HA3 0.02 0.04 0.31 -0.51 4.01 3.86 4blcA1 HIS 465 H 0.17 0.51 -0.13 -0.55 8.41 8.42 4blcA1 HIS 465 HA 0.15 0.11 0.74 -0.75 4.63 4.88 4blcA1 HIS 465 HB2 0.51 0.05 0.12 -0.04 3.26 3.91 4blcA1 HIS 465 HB3 0.59 0.04 0.21 -0.04 3.20 4.00 4blcA1 HIS 465 HD2 0.22 0.02 0.07 -0.04 6.97 7.24 4blcA1 HIS 465 HE1 -0.10 -0.02 -0.05 -0.04 7.75 7.54 4blcA1 LEU 466 H -0.20 0.75 0.14 -0.55 8.37 8.52 4blcA1 LEU 466 HA -1.16 -0.05 0.33 -0.75 4.35 2.72 4blcA1 LEU 466 HB2 -1.57 -0.02 0.02 -0.04 1.64 0.03 4blcA1 LEU 466 HB3 -0.56 0.07 -0.06 -0.04 1.64 1.05 4blcA1 LEU 466 HG -0.47 0.04 -0.25 -0.04 1.64 0.92 4blcA1 LEU 466 HD13 -0.97 -0.04 -0.02 -0.04 0.93 -0.14 4blcA1 LEU 466 HD23 -0.47 -0.00 -0.10 -0.04 0.89 0.28 4blcA1 LYS 467 H -0.31 0.41 -0.49 -0.55 8.42 7.47 4blcA1 LYS 467 HA -0.19 -0.03 0.29 -0.75 4.32 3.63 4blcA1 LYS 467 HB2 -0.24 -0.07 0.06 -0.04 1.87 1.58 4blcA1 LYS 467 HB3 -0.56 0.37 0.10 -0.04 1.79 1.66 4blcA1 LYS 467 HG2 -0.14 -0.02 -0.26 -0.04 1.46 1.00 4blcA1 LYS 467 HG3 -0.10 -0.07 -0.22 -0.04 1.46 1.03 4blcA1 LYS 467 HD2 -0.64 -0.09 0.03 -0.04 1.69 0.95 4blcA1 LYS 467 HD3 -0.37 0.42 0.12 -0.04 1.68 1.81 4blcA1 LYS 467 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.84 4blcA1 LYS 467 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 4blcA1 ASP 468 H -0.14 0.40 -0.46 -0.55 8.40 7.65 4blcA1 ASP 468 HA -0.04 0.09 0.50 -0.75 4.63 4.43 4blcA1 ASP 468 HB2 -0.02 0.12 0.09 -0.04 2.71 2.86 4blcA1 ASP 468 HB3 0.00 -0.14 0.04 -0.04 2.70 2.57 4blcA1 ALA 469 H -0.18 0.43 -0.19 -0.55 8.40 7.92 4blcA1 ALA 469 HA -0.02 -0.12 0.35 -0.75 4.34 3.79 4blcA1 ALA 469 HB3 -0.09 0.00 -0.03 -0.04 1.41 1.25 4blcA1 GLN 470 H -0.10 -0.01 0.14 -0.55 8.47 7.96 4blcA1 GLN 470 HA -0.03 0.16 0.41 -0.75 4.36 4.14 4blcA1 GLN 470 HB2 -0.18 -0.02 0.15 -0.04 2.15 2.05 4blcA1 GLN 470 HB3 -0.02 -0.14 0.01 -0.04 2.02 1.83 4blcA1 GLN 470 HG2 0.06 0.04 0.11 -0.04 2.40 2.57 4blcA1 GLN 470 HG3 0.02 0.05 0.10 -0.04 2.39 2.53 4blcA1 GLN 470 HE21 0.14 0.02 0.03 -0.04 6.97 7.12 4blcA1 GLN 470 HE22 0.10 0.03 0.04 -0.04 7.69 7.83 4blcA1 LEU 471 H 0.01 0.17 0.18 -0.55 8.37 8.18 4blcA1 LEU 471 HA -0.05 0.19 0.37 -0.75 4.35 4.11 4blcA1 LEU 471 HB2 0.04 0.00 0.20 -0.04 1.64 1.84 4blcA1 LEU 471 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 4blcA1 LEU 471 HG -0.01 0.11 0.06 -0.04 1.64 1.76 4blcA1 LEU 471 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 4blcA1 LEU 471 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 4blcA1 PHE 472 H 0.21 0.11 -0.09 -0.55 8.34 8.02 4blcA1 PHE 472 HA -0.00 0.08 0.36 -0.75 4.62 4.30 4blcA1 PHE 472 HB2 0.00 0.05 0.07 -0.04 3.15 3.23 4blcA1 PHE 472 HB3 0.00 -0.01 0.09 -0.04 3.06 3.11 4blcA1 PHE 472 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 4blcA1 PHE 472 HE2 0.02 0.03 -0.05 -0.04 7.38 7.33 4blcA1 PHE 472 HZ 0.03 0.03 -0.04 -0.04 7.32 7.29 4blcA1 ILE 473 H -0.65 0.17 -0.59 -0.55 8.25 6.63 4blcA1 ILE 473 HA -0.38 0.07 0.44 -0.75 4.18 3.56 4blcA1 ILE 473 HB -0.37 0.22 -0.01 -0.04 1.89 1.69 4blcA1 ILE 473 HG12 -0.67 0.05 -0.04 -0.04 1.49 0.80 4blcA1 ILE 473 HG13 -1.85 -0.10 -0.05 -0.04 1.21 -0.84 4blcA1 ILE 473 HG23 -0.05 0.02 -0.26 -0.04 0.93 0.60 4blcA1 ILE 473 HD13 -0.18 -0.02 0.05 -0.04 0.88 0.69 4blcA1 GLN 474 H -0.18 0.51 -0.11 -0.55 8.47 8.14 4blcA1 GLN 474 HA -0.21 0.00 0.33 -0.75 4.36 3.73 4blcA1 GLN 474 HB2 -0.09 -0.01 -0.04 -0.04 2.15 1.96 4blcA1 GLN 474 HB3 -0.17 -0.02 -0.03 -0.04 2.02 1.76 4blcA1 GLN 474 HG2 -0.18 0.02 -0.18 -0.04 2.40 2.02 4blcA1 GLN 474 HG3 -0.11 -0.11 0.10 -0.04 2.39 2.24 4blcA1 GLN 474 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.86 4blcA1 GLN 474 HE22 -0.07 -0.19 -0.31 -0.04 7.69 7.08 4blcA1 LYS 475 H -0.04 0.50 -0.23 -0.55 8.42 8.09 4blcA1 LYS 475 HA -0.01 0.01 0.31 -0.75 4.32 3.87 4blcA1 LYS 475 HB2 0.05 0.13 0.12 -0.04 1.87 2.13 4blcA1 LYS 475 HB3 0.03 -0.01 -0.07 -0.04 1.79 1.70 4blcA1 LYS 475 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.40 4blcA1 LYS 475 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 4blcA1 LYS 475 HD2 0.01 0.11 -0.12 -0.04 1.69 1.65 4blcA1 LYS 475 HD3 0.07 -0.08 -0.16 -0.04 1.68 1.47 4blcA1 LYS 475 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 4blcA1 LYS 475 HE3 0.03 0.03 -0.07 -0.04 2.99 2.93 4blcA1 LYS 476 H 0.01 0.42 -0.17 -0.55 8.42 8.12 4blcA1 LYS 476 HA 0.01 -0.02 0.34 -0.75 4.32 3.90 4blcA1 LYS 476 HB2 0.03 0.12 0.22 -0.04 1.87 2.20 4blcA1 LYS 476 HB3 0.01 0.03 0.03 -0.04 1.79 1.83 4blcA1 LYS 476 HG2 0.05 0.05 -0.08 -0.04 1.46 1.44 4blcA1 LYS 476 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 4blcA1 LYS 476 HD2 0.12 -0.04 -0.01 -0.04 1.69 1.71 4blcA1 LYS 476 HD3 0.22 0.08 0.03 -0.04 1.68 1.97 4blcA1 LYS 476 HE2 0.31 -0.04 -0.06 -0.04 2.99 3.16 4blcA1 LYS 476 HE3 0.12 0.05 -0.06 -0.04 2.99 3.07 4blcA1 ALA 477 H -0.04 0.56 -0.14 -0.55 8.40 8.23 4blcA1 ALA 477 HA -0.12 0.04 0.40 -0.75 4.34 3.90 4blcA1 ALA 477 HB3 -0.04 0.01 0.04 -0.04 1.41 1.39 4blcA1 VAL 478 H -0.04 0.76 -0.05 -0.55 8.24 8.37 4blcA1 VAL 478 HA 0.18 -0.04 0.39 -0.75 4.13 3.91 4blcA1 VAL 478 HB -0.01 0.15 0.17 -0.04 2.12 2.39 4blcA1 VAL 478 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 4blcA1 VAL 478 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 4blcA1 LYS 479 H -0.03 0.72 -0.20 -0.55 8.42 8.36 4blcA1 LYS 479 HA -0.02 -0.08 0.32 -0.75 4.32 3.79 4blcA1 LYS 479 HB2 -0.01 -0.10 0.07 -0.04 1.87 1.79 4blcA1 LYS 479 HB3 -0.03 0.29 0.18 -0.04 1.79 2.20 4blcA1 LYS 479 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.39 4blcA1 LYS 479 HG3 -0.05 -0.02 -0.61 -0.04 1.46 0.74 4blcA1 LYS 479 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 4blcA1 LYS 479 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 4blcA1 LYS 479 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 4blcA1 LYS 479 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 4blcA1 ASN 480 H -0.14 0.41 -0.34 -0.55 8.53 7.91 4blcA1 ASN 480 HA -0.13 -0.02 0.45 -0.75 4.76 4.30 4blcA1 ASN 480 HB2 -0.34 0.19 0.24 -0.04 2.88 2.92 4blcA1 ASN 480 HB3 -0.38 -0.08 -0.04 -0.04 2.79 2.25 4blcA1 ASN 480 HD21 -0.07 0.29 0.09 -0.04 7.03 7.29 4blcA1 ASN 480 HD22 -0.12 -0.13 0.01 -0.04 7.74 7.46 4blcA1 PHE 481 H -0.23 0.55 -0.04 -0.55 8.34 8.07 4blcA1 PHE 481 HA -0.43 0.01 0.43 -0.75 4.62 3.87 4blcA1 PHE 481 HB2 -0.26 0.16 0.11 -0.04 3.15 3.13 4blcA1 PHE 481 HB3 -0.65 -0.11 -0.20 -0.04 3.06 2.06 4blcA1 PHE 481 HD2 -0.68 -0.03 -0.09 -0.04 7.28 6.44 4blcA1 PHE 481 HE2 -0.18 -0.01 -0.12 -0.04 7.38 7.02 4blcA1 PHE 481 HZ 0.00 0.00 -0.11 -0.04 7.32 7.17 4blcA1 SER 482 H 0.00 0.55 -0.24 -0.55 8.46 8.23 4blcA1 SER 482 HA 0.02 0.02 0.21 -0.75 4.49 3.99 4blcA1 SER 482 HB2 -0.02 0.24 0.12 -0.04 3.95 4.25 4blcA1 SER 482 HB3 -0.01 -0.08 -0.06 -0.04 3.93 3.74 4blcA1 ASP 483 H -0.05 0.49 -0.16 -0.55 8.40 8.14 4blcA1 ASP 483 HA -0.03 -0.04 0.23 -0.75 4.63 4.03 4blcA1 ASP 483 HB2 -0.07 0.25 0.09 -0.04 2.71 2.94 4blcA1 ASP 483 HB3 -0.04 -0.11 0.02 -0.04 2.70 2.53 4blcA1 VAL 484 H -0.03 0.26 -0.88 -0.55 8.24 7.05 4blcA1 VAL 484 HA 0.03 -0.06 0.53 -0.75 4.13 3.88 4blcA1 VAL 484 HB 0.09 0.19 0.22 -0.04 2.12 2.58 4blcA1 VAL 484 HG13 0.19 -0.04 -0.13 -0.04 0.97 0.95 4blcA1 VAL 484 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 4blcA1 HIS 485 H 0.07 0.55 0.19 -0.55 8.41 8.68 4blcA1 HIS 485 HA -0.02 0.20 0.64 -0.75 4.63 4.69 4blcA1 HIS 485 HB2 -0.11 0.12 -0.19 -0.04 3.26 3.05 4blcA1 HIS 485 HB3 -0.34 -0.20 0.05 -0.04 3.20 2.68 4blcA1 HIS 485 HD2 0.04 0.09 0.06 -0.04 6.97 7.12 4blcA1 HIS 485 HE1 0.04 0.01 0.03 -0.04 7.75 7.79 4blcA1 PRO 486 HA -0.00 0.06 0.43 -0.51 4.44 4.41 4blcA1 PRO 486 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.26 4blcA1 PRO 486 HB3 -0.03 0.04 0.08 -0.04 2.02 2.06 4blcA1 PRO 486 HG2 -0.20 0.04 0.08 -0.04 2.03 1.91 4blcA1 PRO 486 HG3 -0.12 0.08 0.06 -0.04 2.03 2.01 4blcA1 PRO 486 HD2 -1.12 0.06 0.22 -0.04 3.68 2.79 4blcA1 PRO 486 HD3 -0.31 0.29 0.13 -0.04 3.65 3.73 4blcA1 GLU 487 H 0.62 0.15 -0.20 -0.55 8.60 8.62 4blcA1 GLU 487 HA 0.13 0.04 0.36 -0.75 4.29 4.07 4blcA1 GLU 487 HB2 0.20 0.02 0.06 -0.04 2.09 2.33 4blcA1 GLU 487 HB3 0.17 0.00 0.03 -0.04 1.99 2.15 4blcA1 GLU 487 HG2 0.21 0.04 -0.31 -0.04 2.34 2.24 4blcA1 GLU 487 HG3 0.10 -0.04 -0.04 -0.04 2.34 2.32 4blcA1 TYR 488 H 0.07 0.12 -0.28 -0.55 8.29 7.66 4blcA1 TYR 488 HA -0.10 -0.00 0.32 -0.75 4.56 4.02 4blcA1 TYR 488 HB2 -0.66 -0.07 0.11 -0.04 3.06 2.40 4blcA1 TYR 488 HB3 -0.12 0.20 -0.03 -0.04 2.98 2.98 4blcA1 TYR 488 HD2 -0.27 -0.03 0.03 -0.04 7.15 6.84 4blcA1 TYR 488 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.63 4blcA1 GLY 489 H 0.10 0.41 -0.31 -0.55 8.43 8.08 4blcA1 GLY 489 HA2 0.05 0.02 0.39 -0.51 4.01 3.97 4blcA1 GLY 489 HA3 0.05 0.06 0.24 -0.51 4.01 3.84 4blcA1 SER 490 H 0.06 0.46 -0.05 -0.55 8.46 8.38 4blcA1 SER 490 HA 0.02 -0.00 0.35 -0.75 4.49 4.11 4blcA1 SER 490 HB2 0.04 -0.01 -0.04 -0.04 3.95 3.89 4blcA1 SER 490 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 4blcA1 ARG 491 H 0.06 0.61 -0.11 -0.55 8.46 8.48 4blcA1 ARG 491 HA 0.02 -0.02 0.32 -0.75 4.34 3.91 4blcA1 ARG 491 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 4blcA1 ARG 491 HB3 0.03 -0.03 0.01 -0.04 1.80 1.76 4blcA1 ARG 491 HG2 0.05 -0.10 0.02 -0.04 1.67 1.60 4blcA1 ARG 491 HG3 0.10 0.64 0.06 -0.04 1.67 2.43 4blcA1 ARG 491 HD2 0.16 -0.08 -0.20 -0.04 3.22 3.06 4blcA1 ARG 491 HD3 0.07 0.03 -0.07 -0.04 3.22 3.21 4blcA1 ILE 492 H 0.01 0.40 -0.09 -0.55 8.25 8.02 4blcA1 ILE 492 HA -0.03 0.04 0.41 -0.75 4.18 3.85 4blcA1 ILE 492 HB -0.09 0.13 0.20 -0.04 1.89 2.09 4blcA1 ILE 492 HG12 -0.39 -0.04 0.02 -0.04 1.49 1.04 4blcA1 ILE 492 HG13 -0.14 -0.00 0.15 -0.04 1.21 1.17 4blcA1 ILE 492 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 4blcA1 ILE 492 HD13 -0.25 0.01 0.06 -0.04 0.88 0.65 4blcA1 GLN 493 H -0.00 0.71 -0.04 -0.55 8.47 8.58 4blcA1 GLN 493 HA -0.01 -0.06 0.32 -0.75 4.36 3.85 4blcA1 GLN 493 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 4blcA1 GLN 493 HB3 0.01 0.10 0.14 -0.04 2.02 2.22 4blcA1 GLN 493 HG2 0.00 -0.04 -0.05 -0.04 2.40 2.27 4blcA1 GLN 493 HG3 0.00 -0.01 -0.17 -0.04 2.39 2.17 4blcA1 GLN 493 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 4blcA1 GLN 493 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.65 4blcA1 ALA 494 H 0.01 0.83 -0.22 -0.55 8.40 8.48 4blcA1 ALA 494 HA 0.00 -0.06 0.38 -0.75 4.34 3.91 4blcA1 ALA 494 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 4blcA1 LEU 495 H 0.02 0.51 0.07 -0.55 8.37 8.43 4blcA1 LEU 495 HA -0.01 -0.06 0.35 -0.75 4.35 3.87 4blcA1 LEU 495 HB2 0.08 0.18 0.23 -0.04 1.64 2.09 4blcA1 LEU 495 HB3 0.34 -0.04 -0.02 -0.04 1.64 1.88 4blcA1 LEU 495 HG 0.12 -0.00 -0.02 -0.04 1.64 1.69 4blcA1 LEU 495 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 4blcA1 LEU 495 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 4blcA1 LEU 496 H 0.06 0.68 -0.23 -0.55 8.37 8.33 4blcA1 LEU 496 HA 0.16 -0.01 0.35 -0.75 4.35 4.10 4blcA1 LEU 496 HB2 0.00 0.10 0.14 -0.04 1.64 1.85 4blcA1 LEU 496 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 4blcA1 LEU 496 HG -0.08 0.02 -0.07 -0.04 1.64 1.47 4blcA1 LEU 496 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 4blcA1 LEU 496 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 4blcA1 ASP 497 H 0.02 0.74 0.07 -0.55 8.40 8.68 4blcA1 ASP 497 HA 0.01 -0.08 0.31 -0.75 4.63 4.12 4blcA1 ASP 497 HB2 -0.00 0.27 0.22 -0.04 2.71 3.16 4blcA1 ASP 497 HB3 -0.00 -0.09 -0.02 -0.04 2.70 2.55 4blcA1 LYS 498 H -0.02 0.47 -0.39 -0.55 8.42 7.93 4blcA1 LYS 498 HA -0.07 -0.05 0.32 -0.75 4.32 3.77 4blcA1 LYS 498 HB2 -0.14 0.11 0.19 -0.04 1.87 2.00 4blcA1 LYS 498 HB3 -0.35 -0.04 0.10 -0.04 1.79 1.46 4blcA1 LYS 498 HG2 -0.10 -0.01 0.01 -0.04 1.46 1.31 4blcA1 LYS 498 HG3 -0.08 -0.03 -0.03 -0.04 1.46 1.28 4blcA1 LYS 498 HD2 -0.25 0.02 0.01 -0.04 1.69 1.44 4blcA1 LYS 498 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.45 4blcA1 LYS 498 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.82 4blcA1 LYS 498 HE3 -0.07 0.00 -0.05 -0.04 2.99 2.83 4blcA1 TYR 499 H -0.18 0.59 0.18 -0.55 8.29 8.33 4blcA1 TYR 499 HA -0.00 -0.09 0.37 -0.75 4.56 4.08 4blcA1 TYR 499 HB2 -0.03 0.12 0.19 -0.04 3.06 3.30 4blcA1 TYR 499 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.91 4blcA1 TYR 499 HD2 -0.01 0.03 -0.16 -0.04 7.15 6.96 4blcA1 TYR 499 HE2 0.00 -0.08 -0.06 -0.04 6.85 6.68 4blcA1 ASN 500 H 0.08 0.60 -0.59 -0.55 8.53 8.07 4blcA1 ASN 500 HA 0.05 -0.01 0.50 -0.75 4.76 4.54 4blcA1 ASN 500 HB2 0.02 0.12 0.12 -0.04 2.88 3.10 4blcA1 ASN 500 HB3 0.02 -0.14 0.18 -0.04 2.79 2.81 4blcA1 ASN 500 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 4blcA1 ASN 500 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 4blcA1 GLU 501 H 0.02 0.34 -0.90 -0.55 8.60 7.51 4blcA1 GLU 501 HA -0.01 -0.03 0.18 -0.75 4.29 3.67 4blcA1 GLU 501 HB2 0.01 0.01 -0.40 -0.04 2.09 1.67 4blcA1 GLU 501 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 4blcA1 GLU 501 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 4blcA1 GLU 501 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29