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_V DATA FIRST_RESID 480 DATA SEQUENCE PLVFPSDEFD ASISQVNEKI NQSLAFIRKS DELLHNVN 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 0.000 177.308 177.300 0.014 0.000 1.155 480 P CA 0.000 63.106 63.100 0.010 0.000 0.800 480 P CB 0.000 31.706 31.700 0.009 0.000 0.726 481 L N 1.623 122.857 121.223 0.018 0.000 2.426 481 L HA 0.602 4.942 4.340 0.000 0.000 0.271 481 L C -0.201 176.692 176.870 0.037 0.000 1.169 481 L CA -0.332 54.524 54.840 0.027 0.000 0.836 481 L CB 0.956 43.035 42.059 0.032 0.000 1.112 481 L HN 0.178 nan 8.230 nan 0.000 0.465 482 V N 3.846 123.785 119.914 0.043 0.000 2.532 482 V HA 0.199 4.319 4.120 0.000 0.000 0.294 482 V C -0.459 175.677 176.094 0.069 0.000 1.036 482 V CA -0.640 61.694 62.300 0.057 0.000 0.876 482 V CB 1.510 33.349 31.823 0.028 0.000 1.012 482 V HN 0.410 nan 8.190 nan 0.000 0.432 483 F N 7.858 127.791 119.950 -0.028 0.000 2.471 483 F HA 0.484 5.011 4.527 0.000 0.000 0.353 483 F C -1.177 174.613 175.800 -0.017 0.000 1.113 483 F CA -1.591 56.385 58.000 -0.040 0.000 1.262 483 F CB 1.302 40.254 39.000 -0.080 0.000 1.146 483 F HN 0.381 nan 8.300 nan 0.000 0.578 484 P HA -0.003 nan 4.420 nan 0.000 0.232 484 P C 0.521 177.755 177.300 -0.110 0.000 1.738 484 P CA 0.289 63.174 63.100 -0.358 0.000 0.948 484 P CB 0.392 31.847 31.700 -0.409 0.000 1.943 485 S N 1.087 116.921 115.700 0.224 0.000 2.400 485 S HA -0.155 4.315 4.470 0.000 0.000 0.232 485 S C 1.425 176.178 174.600 0.255 0.000 1.025 485 S CA 1.399 59.835 58.200 0.393 0.000 0.993 485 S CB -0.321 63.057 63.200 0.296 0.000 0.808 485 S HN 0.294 nan 8.310 nan 0.000 0.478 486 D N 0.246 120.739 120.400 0.154 0.000 2.194 486 D HA -0.067 4.573 4.640 0.000 0.000 0.204 486 D C 1.997 178.364 176.300 0.112 0.000 0.964 486 D CA 0.703 54.772 54.000 0.114 0.000 0.846 486 D CB -0.237 40.605 40.800 0.069 0.000 0.962 486 D HN 0.530 nan 8.370 nan 0.000 0.490 487 E N 0.800 121.065 120.200 0.108 0.000 2.112 487 E HA -0.131 4.219 4.350 0.000 0.000 0.190 487 E C 1.931 178.604 176.600 0.121 0.000 0.979 487 E CA 0.287 56.735 56.400 0.080 0.000 0.814 487 E CB -0.289 29.434 29.700 0.039 0.000 0.762 487 E HN 0.186 nan 8.360 nan 0.000 0.460 488 F N 2.000 121.990 119.950 0.066 0.000 2.102 488 F HA -0.178 4.349 4.527 0.000 0.000 0.298 488 F C 1.795 177.651 175.800 0.093 0.000 1.105 488 F CA 2.045 60.116 58.000 0.117 0.000 1.239 488 F CB -0.030 39.144 39.000 0.290 0.000 0.991 488 F HN 0.025 nan 8.300 nan 0.000 0.474 489 D N 0.078 120.669 120.400 0.318 0.000 2.117 489 D HA -0.155 4.485 4.640 0.000 0.000 0.197 489 D C 2.319 178.667 176.300 0.080 0.000 0.987 489 D CA 1.432 55.545 54.000 0.190 0.000 0.829 489 D CB -0.596 40.298 40.800 0.158 0.000 0.961 489 D HN 0.323 nan 8.370 nan 0.000 0.460 490 A N 0.171 123.028 122.820 0.061 0.000 1.902 490 A HA -0.171 4.149 4.320 0.000 0.000 0.217 490 A C 2.353 179.929 177.584 -0.014 0.000 1.181 490 A CA 1.903 53.953 52.037 0.022 0.000 0.623 490 A CB -0.612 18.400 19.000 0.021 0.000 0.818 490 A HN 0.165 nan 8.150 nan 0.000 0.443 491 S N -0.176 115.493 115.700 -0.053 0.000 2.368 491 S HA -0.081 4.389 4.470 0.000 0.000 0.224 491 S C 1.802 176.330 174.600 -0.121 0.000 1.029 491 S CA 1.185 59.318 58.200 -0.112 0.000 0.988 491 S CB -0.317 62.761 63.200 -0.204 0.000 0.838 491 S HN 0.461 nan 8.310 nan 0.000 0.462 492 I N 1.769 122.263 120.570 -0.126 0.000 2.226 492 I HA -0.129 4.041 4.170 0.000 0.000 0.245 492 I C 2.695 178.794 176.117 -0.030 0.000 1.100 492 I CA 1.306 62.558 61.300 -0.079 0.000 1.374 492 I CB -1.531 36.467 38.000 -0.004 0.000 1.057 492 I HN 0.346 nan 8.210 nan 0.000 0.413 493 S N 0.235 115.928 115.700 -0.012 0.000 2.382 493 S HA -0.275 4.195 4.470 0.000 0.000 0.228 493 S C 2.034 176.629 174.600 -0.009 0.000 1.027 493 S CA 1.730 59.929 58.200 -0.001 0.000 0.991 493 S CB -0.300 62.904 63.200 0.008 0.000 0.823 493 S HN 0.569 nan 8.310 nan 0.000 0.469 494 Q N 0.028 119.816 119.800 -0.020 0.000 2.224 494 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 494 Q C 1.889 177.878 176.000 -0.018 0.000 0.970 494 Q CA 1.432 57.224 55.803 -0.018 0.000 0.865 494 Q CB -0.061 28.661 28.738 -0.026 0.000 0.922 494 Q HN 0.557 nan 8.270 nan 0.000 0.445 495 V N 1.408 121.306 119.914 -0.027 0.000 2.283 495 V HA -0.228 3.892 4.120 0.000 0.000 0.243 495 V C 1.982 178.072 176.094 -0.006 0.000 1.039 495 V CA 1.763 64.050 62.300 -0.021 0.000 1.016 495 V CB -0.683 31.120 31.823 -0.032 0.000 0.650 495 V HN 0.443 nan 8.190 nan 0.000 0.449 496 N N 0.255 118.952 118.700 -0.004 0.000 2.104 496 N HA -0.231 4.509 4.740 0.000 0.000 0.190 496 N C 1.929 177.441 175.510 0.003 0.000 1.024 496 N CA 1.802 54.854 53.050 0.002 0.000 0.853 496 N CB -0.275 38.215 38.487 0.004 0.000 1.008 496 N HN 0.687 nan 8.380 nan 0.000 0.424 497 E N 0.851 121.052 120.200 0.001 0.000 2.110 497 E HA -0.157 4.194 4.350 0.000 0.000 0.193 497 E C 1.368 177.973 176.600 0.009 0.000 0.988 497 E CA 0.949 57.350 56.400 0.001 0.000 0.804 497 E CB 0.242 29.941 29.700 -0.001 0.000 0.745 497 E HN 0.063 nan 8.360 nan 0.000 0.458 498 K N 0.478 120.886 120.400 0.014 0.000 2.103 498 K HA -0.054 4.266 4.320 0.000 0.000 0.204 498 K C 2.166 178.790 176.600 0.040 0.000 1.052 498 K CA 0.785 57.090 56.287 0.031 0.000 0.945 498 K CB -0.281 32.233 32.500 0.024 0.000 0.722 498 K HN 0.320 nan 8.250 nan 0.000 0.443 499 I N 1.754 122.339 120.570 0.026 0.000 2.179 499 I HA -0.292 3.878 4.170 0.000 0.000 0.242 499 I C 1.804 177.939 176.117 0.029 0.000 1.088 499 I CA 1.023 62.340 61.300 0.028 0.000 1.357 499 I CB -0.360 37.651 38.000 0.018 0.000 1.051 499 I HN 0.156 nan 8.210 nan 0.000 0.409 500 N N 0.601 119.310 118.700 0.014 0.000 2.166 500 N HA -0.244 4.496 4.740 0.000 0.000 0.186 500 N C 1.823 177.327 175.510 -0.011 0.000 1.019 500 N CA 1.214 54.264 53.050 -0.000 0.000 0.856 500 N CB -0.345 38.135 38.487 -0.011 0.000 0.993 500 N HN 0.486 nan 8.380 nan 0.000 0.426 501 Q N 0.386 120.187 119.800 0.001 0.000 2.167 501 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 501 Q C 2.007 178.058 176.000 0.085 0.000 0.970 501 Q CA 1.040 56.831 55.803 -0.019 0.000 0.855 501 Q CB 0.007 28.773 28.738 0.047 0.000 0.911 501 Q HN 0.258 nan 8.270 nan 0.000 0.438 502 S N 0.059 115.844 115.700 0.142 0.000 2.355 502 S HA -0.102 4.368 4.470 0.000 0.000 0.222 502 S C 1.942 176.633 174.600 0.150 0.000 1.031 502 S CA 0.868 59.186 58.200 0.196 0.000 0.993 502 S CB -0.220 63.046 63.200 0.110 0.000 0.859 502 S HN 0.430 nan 8.310 nan 0.000 0.453 503 L N 1.169 122.435 121.223 0.072 0.000 2.083 503 L HA -0.043 4.297 4.340 0.000 0.000 0.209 503 L C 2.979 179.867 176.870 0.030 0.000 1.083 503 L CA 1.155 56.023 54.840 0.047 0.000 0.752 503 L CB -0.693 41.380 42.059 0.024 0.000 0.899 503 L HN 0.432 nan 8.230 nan 0.000 0.433 504 A N -0.212 122.592 122.820 -0.026 0.000 1.902 504 A HA -0.188 4.132 4.320 0.000 0.000 0.217 504 A C 2.112 179.646 177.584 -0.083 0.000 1.181 504 A CA 1.365 53.339 52.037 -0.104 0.000 0.623 504 A CB -0.802 18.061 19.000 -0.229 0.000 0.818 504 A HN 0.333 nan 8.150 nan 0.000 0.443 505 F N -0.205 119.746 119.950 0.001 0.000 2.234 505 F HA -0.127 4.400 4.527 0.000 0.000 0.299 505 F C 2.116 177.914 175.800 -0.002 0.000 1.087 505 F CA 0.539 58.538 58.000 -0.001 0.000 1.340 505 F CB 0.016 39.014 39.000 -0.003 0.000 1.031 505 F HN 0.142 nan 8.300 nan 0.000 0.500 506 I N 0.013 120.693 120.570 0.184 0.000 2.353 506 I HA -0.207 3.963 4.170 0.000 0.000 0.248 506 I C 2.392 178.554 176.117 0.074 0.000 1.119 506 I CA 1.165 62.527 61.300 0.104 0.000 1.417 506 I CB -1.213 36.831 38.000 0.074 0.000 1.078 506 I HN 0.114 nan 8.210 nan 0.000 0.421 507 R N 1.561 122.098 120.500 0.062 0.000 2.105 507 R HA -0.236 4.104 4.340 0.000 0.000 0.239 507 R C 2.304 178.634 176.300 0.049 0.000 1.135 507 R CA 1.900 58.029 56.100 0.048 0.000 0.967 507 R CB -0.119 30.195 30.300 0.023 0.000 0.861 507 R HN 0.255 nan 8.270 nan 0.000 0.442 508 K N -0.566 119.866 120.400 0.053 0.000 2.062 508 K HA -0.072 4.248 4.320 0.000 0.000 0.205 508 K C 2.116 178.745 176.600 0.048 0.000 1.051 508 K CA 1.598 57.917 56.287 0.054 0.000 0.941 508 K CB -0.165 32.381 32.500 0.077 0.000 0.719 508 K HN 0.085 nan 8.250 nan 0.000 0.440 509 S N 0.683 116.415 115.700 0.053 0.000 2.368 509 S HA -0.141 4.329 4.470 0.000 0.000 0.224 509 S C 1.368 175.938 174.600 -0.051 0.000 1.029 509 S CA 1.532 59.738 58.200 0.011 0.000 0.988 509 S CB -0.366 62.844 63.200 0.016 0.000 0.838 509 S HN 0.361 nan 8.310 nan 0.000 0.462 510 D N 0.938 121.313 120.400 -0.042 0.000 2.084 510 D HA -0.112 4.528 4.640 0.000 0.000 0.194 510 D C 1.969 178.163 176.300 -0.176 0.000 0.990 510 D CA 1.361 55.276 54.000 -0.142 0.000 0.826 510 D CB -0.649 40.191 40.800 0.066 0.000 0.971 510 D HN 0.454 nan 8.370 nan 0.000 0.453 511 E N 0.512 120.745 120.200 0.054 0.000 2.187 511 E HA -0.154 4.196 4.350 0.000 0.000 0.199 511 E C 2.174 178.798 176.600 0.040 0.000 1.004 511 E CA 0.796 57.266 56.400 0.117 0.000 0.813 511 E CB -0.267 29.481 29.700 0.080 0.000 0.736 511 E HN 0.292 nan 8.360 nan 0.000 0.468 512 L N -0.633 120.577 121.223 -0.022 0.000 2.162 512 L HA -0.024 4.316 4.340 0.000 0.000 0.205 512 L C 2.268 179.100 176.870 -0.065 0.000 1.086 512 L CA 0.518 55.344 54.840 -0.024 0.000 0.778 512 L CB -0.253 41.796 42.059 -0.017 0.000 0.928 512 L HN 0.169 nan 8.230 nan 0.000 0.446 513 L N -0.757 120.366 121.223 -0.166 0.000 2.376 513 L HA -0.126 4.214 4.340 0.000 0.000 0.219 513 L C 2.001 178.758 176.870 -0.189 0.000 1.133 513 L CA 0.357 55.078 54.840 -0.198 0.000 0.816 513 L CB -0.482 41.418 42.059 -0.264 0.000 0.933 513 L HN 0.369 nan 8.230 nan 0.000 0.449 514 H N -0.864 118.211 119.070 0.009 0.000 2.543 514 H HA 0.043 4.599 4.556 0.000 0.000 0.269 514 H C 1.516 176.848 175.328 0.006 0.000 1.005 514 H CA 0.325 56.377 56.048 0.007 0.000 1.146 514 H CB 0.042 29.808 29.762 0.007 0.000 1.353 514 H HN 0.407 nan 8.280 nan 0.000 0.595 515 N N 1.022 119.768 118.700 0.077 0.000 2.273 515 N HA -0.059 4.681 4.740 0.000 0.000 0.192 515 N C 0.222 175.749 175.510 0.028 0.000 1.132 515 N CA 0.181 53.261 53.050 0.050 0.000 0.887 515 N CB 0.768 39.276 38.487 0.036 0.000 1.048 515 N HN -0.009 nan 8.380 nan 0.000 0.490 516 V N 1.545 121.468 119.914 0.015 0.000 2.434 516 V HA 0.229 4.349 4.120 0.000 0.000 0.281 516 V C 0.568 176.670 176.094 0.013 0.000 1.005 516 V CA -0.827 61.477 62.300 0.007 0.000 1.089 516 V CB -1.038 30.781 31.823 -0.007 0.000 0.978 516 V HN 0.477 nan 8.190 nan 0.000 0.474 517 N N 0.000 118.707 118.700 0.011 0.000 0.000 517 N HA 0.000 4.740 4.740 0.000 0.000 0.000 517 N CA 0.000 53.057 53.050 0.012 0.000 0.000 517 N CB 0.000 38.493 38.487 0.010 0.000 0.000 517 N HN 0.000 nan 8.380 nan 0.000 0.000