REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1g2c_1_J DATA FIRST_RESID 480 DATA SEQUENCE PLVFPSDEFD ASISQVNEKI NQSLAFIRKS DELLHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 480 P HA 0.000 nan 4.420 nan 0.000 0.216 480 P C 0.000 177.306 177.300 0.010 0.000 1.155 480 P CA 0.000 63.105 63.100 0.008 0.000 0.800 480 P CB 0.000 31.706 31.700 0.009 0.000 0.726 481 L N 0.090 121.323 121.223 0.017 0.000 2.441 481 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 481 L C -1.073 175.821 176.870 0.040 0.000 0.973 481 L CA -0.537 54.317 54.840 0.023 0.000 0.842 481 L CB 2.289 44.366 42.059 0.031 0.000 1.239 481 L HN 0.139 nan 8.230 nan 0.000 0.406 482 V N 4.051 123.984 119.914 0.032 0.000 2.326 482 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 482 V C -0.103 176.027 176.094 0.060 0.000 1.015 482 V CA -0.566 61.767 62.300 0.055 0.000 0.823 482 V CB 1.303 33.147 31.823 0.035 0.000 1.009 482 V HN 0.441 nan 8.190 nan 0.000 0.436 483 F N 8.348 128.282 119.950 -0.027 0.000 2.607 483 F HA 0.226 4.752 4.527 -0.000 0.000 0.374 483 F C -0.855 174.934 175.800 -0.019 0.000 1.104 483 F CA -1.192 56.785 58.000 -0.038 0.000 1.296 483 F CB 0.963 39.916 39.000 -0.078 0.000 1.085 483 F HN 0.402 nan 8.300 nan 0.000 0.584 484 P HA -0.047 nan 4.420 nan 0.000 0.246 484 P C 0.659 178.106 177.300 0.244 0.000 1.675 484 P CA 0.310 63.406 63.100 -0.006 0.000 0.908 484 P CB 0.310 31.935 31.700 -0.125 0.000 1.890 485 S N 1.858 117.757 115.700 0.332 0.000 2.492 485 S HA -0.227 4.243 4.470 -0.000 0.000 0.234 485 S C 1.569 176.313 174.600 0.239 0.000 1.050 485 S CA 1.853 60.223 58.200 0.283 0.000 1.203 485 S CB -0.624 62.670 63.200 0.157 0.000 1.161 485 S HN 0.295 nan 8.310 nan 0.000 0.417 486 D N 0.586 121.078 120.400 0.153 0.000 2.242 486 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 486 D C 1.910 178.287 176.300 0.128 0.000 1.012 486 D CA 1.992 56.063 54.000 0.118 0.000 0.875 486 D CB -0.590 40.257 40.800 0.079 0.000 0.922 486 D HN 0.532 nan 8.370 nan 0.000 0.448 487 E N -0.144 120.140 120.200 0.139 0.000 2.072 487 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 487 E C 1.858 178.545 176.600 0.145 0.000 0.985 487 E CA 0.226 56.694 56.400 0.113 0.000 0.801 487 E CB -0.502 29.255 29.700 0.094 0.000 0.750 487 E HN 0.322 nan 8.360 nan 0.000 0.452 488 F N 1.675 121.677 119.950 0.086 0.000 2.095 488 F HA -0.226 4.301 4.527 0.000 0.000 0.298 488 F C 1.568 177.408 175.800 0.066 0.000 1.104 488 F CA 1.624 59.685 58.000 0.103 0.000 1.232 488 F CB 0.054 39.169 39.000 0.192 0.000 0.987 488 F HN -0.049 nan 8.300 nan 0.000 0.475 489 D N 0.232 120.804 120.400 0.285 0.000 2.144 489 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 489 D C 2.344 178.680 176.300 0.060 0.000 0.984 489 D CA 1.362 55.460 54.000 0.162 0.000 0.834 489 D CB -0.697 40.184 40.800 0.134 0.000 0.955 489 D HN 0.369 nan 8.370 nan 0.000 0.465 490 A N 0.511 123.361 122.820 0.050 0.000 1.902 490 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 490 A C 2.450 180.020 177.584 -0.023 0.000 1.181 490 A CA 1.804 53.850 52.037 0.016 0.000 0.623 490 A CB -0.562 18.450 19.000 0.020 0.000 0.818 490 A HN 0.152 nan 8.150 nan 0.000 0.443 491 S N -0.126 115.535 115.700 -0.064 0.000 2.356 491 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 491 S C 1.816 176.331 174.600 -0.141 0.000 1.032 491 S CA 1.345 59.468 58.200 -0.129 0.000 1.005 491 S CB -0.342 62.718 63.200 -0.234 0.000 0.867 491 S HN 0.465 nan 8.310 nan 0.000 0.449 492 I N 1.483 121.958 120.570 -0.159 0.000 2.286 492 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 492 I C 2.577 178.668 176.117 -0.042 0.000 1.115 492 I CA 1.110 62.349 61.300 -0.102 0.000 1.392 492 I CB -1.498 36.485 38.000 -0.029 0.000 1.065 492 I HN 0.290 nan 8.210 nan 0.000 0.418 493 S N 0.186 115.872 115.700 -0.024 0.000 2.399 493 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 493 S C 1.915 176.505 174.600 -0.016 0.000 1.022 493 S CA 1.289 59.483 58.200 -0.010 0.000 0.983 493 S CB -0.000 63.200 63.200 0.001 0.000 0.803 493 S HN 0.524 nan 8.310 nan 0.000 0.480 494 Q N 0.068 119.852 119.800 -0.027 0.000 2.083 494 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 494 Q C 2.303 178.290 176.000 -0.021 0.000 0.969 494 Q CA 1.559 57.349 55.803 -0.023 0.000 0.838 494 Q CB -0.334 28.387 28.738 -0.029 0.000 0.900 494 Q HN 0.429 nan 8.270 nan 0.000 0.436 495 V N 2.121 122.016 119.914 -0.033 0.000 2.287 495 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 495 V C 1.893 177.980 176.094 -0.012 0.000 1.053 495 V CA 1.899 64.183 62.300 -0.026 0.000 1.027 495 V CB -0.648 31.152 31.823 -0.038 0.000 0.646 495 V HN 0.418 nan 8.190 nan 0.000 0.447 496 N N -0.171 118.522 118.700 -0.012 0.000 2.149 496 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 496 N C 1.930 177.437 175.510 -0.006 0.000 1.019 496 N CA 1.565 54.612 53.050 -0.006 0.000 0.857 496 N CB -0.255 38.230 38.487 -0.004 0.000 0.997 496 N HN 0.539 nan 8.380 nan 0.000 0.426 497 E N 1.305 121.500 120.200 -0.008 0.000 2.110 497 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 497 E C 1.632 178.229 176.600 -0.004 0.000 0.988 497 E CA 1.145 57.539 56.400 -0.010 0.000 0.804 497 E CB 0.120 29.814 29.700 -0.009 0.000 0.745 497 E HN 0.243 nan 8.360 nan 0.000 0.458 498 K N -0.131 120.272 120.400 0.005 0.000 2.155 498 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 498 K C 2.200 178.816 176.600 0.027 0.000 1.052 498 K CA 0.973 57.273 56.287 0.022 0.000 0.948 498 K CB -0.098 32.415 32.500 0.021 0.000 0.728 498 K HN 0.273 nan 8.250 nan 0.000 0.448 499 I N 1.793 122.371 120.570 0.014 0.000 2.252 499 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 499 I C 2.514 178.637 176.117 0.011 0.000 1.102 499 I CA 0.944 62.254 61.300 0.017 0.000 1.385 499 I CB -0.416 37.590 38.000 0.009 0.000 1.064 499 I HN 0.289 nan 8.210 nan 0.000 0.414 500 N N 1.079 119.776 118.700 -0.005 0.000 2.084 500 N HA -0.289 4.451 4.740 -0.000 0.000 0.190 500 N C 1.988 177.469 175.510 -0.048 0.000 1.030 500 N CA 1.720 54.755 53.050 -0.024 0.000 0.849 500 N CB -0.082 38.386 38.487 -0.031 0.000 1.012 500 N HN 0.430 nan 8.380 nan 0.000 0.423 501 Q N 0.446 120.215 119.800 -0.052 0.000 2.135 501 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 501 Q C 2.098 178.073 176.000 -0.041 0.000 0.981 501 Q CA 1.790 57.520 55.803 -0.120 0.000 0.856 501 Q CB -0.217 28.498 28.738 -0.038 0.000 0.902 501 Q HN 0.289 nan 8.270 nan 0.000 0.425 502 S N -0.093 115.658 115.700 0.086 0.000 2.359 502 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 502 S C 1.894 176.561 174.600 0.113 0.000 1.035 502 S CA 1.344 59.641 58.200 0.161 0.000 1.018 502 S CB -0.306 62.954 63.200 0.099 0.000 0.876 502 S HN 0.504 nan 8.310 nan 0.000 0.448 503 L N 0.998 122.245 121.223 0.039 0.000 2.093 503 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 503 L C 2.964 179.833 176.870 -0.002 0.000 1.085 503 L CA 1.093 55.947 54.840 0.023 0.000 0.755 503 L CB -0.741 41.321 42.059 0.005 0.000 0.904 503 L HN 0.419 nan 8.230 nan 0.000 0.435 504 A N 0.089 122.862 122.820 -0.078 0.000 1.902 504 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 504 A C 2.109 179.617 177.584 -0.127 0.000 1.181 504 A CA 1.507 53.448 52.037 -0.160 0.000 0.623 504 A CB -0.871 17.941 19.000 -0.313 0.000 0.818 504 A HN 0.334 nan 8.150 nan 0.000 0.443 505 F N -0.203 119.748 119.950 0.002 0.000 2.186 505 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 505 F C 2.135 177.935 175.800 -0.001 0.000 1.090 505 F CA 0.499 58.499 58.000 -0.000 0.000 1.307 505 F CB -0.069 38.930 39.000 -0.002 0.000 1.019 505 F HN 0.135 nan 8.300 nan 0.000 0.489 506 I N 0.258 120.936 120.570 0.180 0.000 2.394 506 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 506 I C 2.409 178.571 176.117 0.076 0.000 1.136 506 I CA 1.234 62.596 61.300 0.103 0.000 1.425 506 I CB -1.177 36.867 38.000 0.073 0.000 1.079 506 I HN 0.151 nan 8.210 nan 0.000 0.425 507 R N 1.548 122.085 120.500 0.061 0.000 2.081 507 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 507 R C 2.221 178.554 176.300 0.054 0.000 1.131 507 R CA 1.509 57.637 56.100 0.046 0.000 0.960 507 R CB 0.020 30.330 30.300 0.017 0.000 0.856 507 R HN 0.240 nan 8.270 nan 0.000 0.436 508 K N -0.267 120.171 120.400 0.064 0.000 2.025 508 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 508 K C 2.259 178.895 176.600 0.060 0.000 1.049 508 K CA 1.490 57.818 56.287 0.069 0.000 0.933 508 K CB -0.229 32.333 32.500 0.104 0.000 0.714 508 K HN 0.076 nan 8.250 nan 0.000 0.438 509 S N 1.333 117.073 115.700 0.065 0.000 2.353 509 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 509 S C 1.570 176.158 174.600 -0.020 0.000 1.035 509 S CA 1.760 59.974 58.200 0.024 0.000 1.025 509 S CB -0.364 62.851 63.200 0.025 0.000 0.902 509 S HN 0.203 nan 8.310 nan 0.000 0.440 510 D N 0.887 121.284 120.400 -0.005 0.000 2.123 510 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 510 D C 2.031 178.335 176.300 0.006 0.000 0.992 510 D CA 1.197 55.170 54.000 -0.046 0.000 0.833 510 D CB -0.428 40.428 40.800 0.094 0.000 0.954 510 D HN 0.640 nan 8.370 nan 0.000 0.455 511 E N 0.593 120.839 120.200 0.076 0.000 2.033 511 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 511 E C 2.505 179.137 176.600 0.054 0.000 1.011 511 E CA 0.732 57.189 56.400 0.095 0.000 0.815 511 E CB -0.243 29.495 29.700 0.063 0.000 0.755 511 E HN 0.259 nan 8.360 nan 0.000 0.451 512 L N 0.704 121.936 121.223 0.016 0.000 1.990 512 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 512 L C 2.655 179.508 176.870 -0.029 0.000 1.072 512 L CA 1.125 55.965 54.840 0.000 0.000 0.755 512 L CB -0.623 41.434 42.059 -0.003 0.000 0.889 512 L HN 0.177 nan 8.230 nan 0.000 0.432 513 L N -1.014 120.149 121.223 -0.099 0.000 2.013 513 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 513 L C 2.698 179.476 176.870 -0.153 0.000 1.073 513 L CA 1.187 55.926 54.840 -0.168 0.000 0.753 513 L CB -0.849 41.037 42.059 -0.288 0.000 0.890 513 L HN 0.386 nan 8.230 nan 0.000 0.432 514 H N -0.972 118.104 119.070 0.009 0.000 2.546 514 H HA 0.034 4.590 4.556 -0.000 0.000 0.277 514 H C 1.026 176.358 175.328 0.006 0.000 1.004 514 H CA 0.230 56.283 56.048 0.007 0.000 1.231 514 H CB -0.292 29.474 29.762 0.007 0.000 1.382 514 H HN 0.386 nan 8.280 nan 0.000 0.580 515 N N 0.000 118.758 118.700 0.097 0.000 1.763 515 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 515 N CA 0.000 53.086 53.050 0.060 0.000 0.885 515 N CB 0.000 38.515 38.487 0.047 0.000 1.341 515 N HN 0.000 nan 8.380 nan 0.000 0.667