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_D 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 0.000 177.305 177.300 0.009 0.000 1.155 480 P CA 0.000 63.105 63.100 0.008 0.000 0.800 480 P CB 0.000 31.705 31.700 0.009 0.000 0.726 481 L N 1.074 122.305 121.223 0.013 0.000 2.350 481 L HA 0.669 5.009 4.340 0.000 0.000 0.275 481 L C 0.258 177.145 176.870 0.028 0.000 1.099 481 L CA -0.751 54.097 54.840 0.012 0.000 0.808 481 L CB 1.374 43.443 42.059 0.016 0.000 1.149 481 L HN 0.152 nan 8.230 nan 0.000 0.442 482 V N 3.007 122.932 119.914 0.017 0.000 2.357 482 V HA 0.256 4.376 4.120 0.000 0.000 0.281 482 V C -0.322 175.796 176.094 0.039 0.000 1.015 482 V CA -0.496 61.829 62.300 0.041 0.000 0.827 482 V CB 1.029 32.867 31.823 0.025 0.000 1.018 482 V HN 0.458 nan 8.190 nan 0.000 0.432 483 F N 8.019 127.950 119.950 -0.031 0.000 2.538 483 F HA 0.298 4.825 4.527 0.000 0.000 0.371 483 F C -0.894 174.890 175.800 -0.027 0.000 1.087 483 F CA -1.217 56.754 58.000 -0.048 0.000 1.250 483 F CB 1.167 40.115 39.000 -0.087 0.000 1.110 483 F HN 0.388 nan 8.300 nan 0.000 0.570 484 P HA -0.047 nan 4.420 nan 0.000 0.249 484 P C 0.393 177.883 177.300 0.316 0.000 1.686 484 P CA 0.320 63.474 63.100 0.091 0.000 0.873 484 P CB 0.106 31.791 31.700 -0.027 0.000 1.828 485 S N -0.025 115.909 115.700 0.391 0.000 2.595 485 S HA -0.068 4.402 4.470 0.000 0.000 0.235 485 S C 1.162 175.885 174.600 0.206 0.000 0.974 485 S CA 0.717 59.087 58.200 0.284 0.000 0.942 485 S CB -0.429 62.840 63.200 0.115 0.000 0.766 485 S HN 0.174 nan 8.310 nan 0.000 0.536 486 D N 0.632 121.140 120.400 0.180 0.000 2.431 486 D HA 0.065 4.705 4.640 0.000 0.000 0.235 486 D C 1.684 178.062 176.300 0.132 0.000 0.980 486 D CA 0.526 54.602 54.000 0.127 0.000 0.912 486 D CB -0.055 40.797 40.800 0.085 0.000 1.056 486 D HN 0.550 nan 8.370 nan 0.000 0.494 487 E N 0.138 120.425 120.200 0.145 0.000 2.208 487 E HA -0.077 4.273 4.350 0.000 0.000 0.193 487 E C 1.656 178.339 176.600 0.139 0.000 0.988 487 E CA 0.242 56.709 56.400 0.112 0.000 0.828 487 E CB 0.004 29.759 29.700 0.092 0.000 0.763 487 E HN 0.149 nan 8.360 nan 0.000 0.478 488 F N 2.202 122.205 119.950 0.087 0.000 2.146 488 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 488 F C 1.752 177.589 175.800 0.062 0.000 1.096 488 F CA 1.431 59.493 58.000 0.102 0.000 1.275 488 F CB 0.166 39.281 39.000 0.191 0.000 1.008 488 F HN -0.087 nan 8.300 nan 0.000 0.480 489 D N 0.334 120.891 120.400 0.261 0.000 2.097 489 D HA -0.170 4.470 4.640 0.000 0.000 0.195 489 D C 2.373 178.698 176.300 0.042 0.000 0.989 489 D CA 1.449 55.535 54.000 0.143 0.000 0.827 489 D CB -0.696 40.174 40.800 0.116 0.000 0.966 489 D HN 0.364 nan 8.370 nan 0.000 0.456 490 A N 0.732 123.575 122.820 0.038 0.000 1.940 490 A HA -0.165 4.155 4.320 0.000 0.000 0.219 490 A C 2.480 180.043 177.584 -0.034 0.000 1.176 490 A CA 1.853 53.894 52.037 0.006 0.000 0.631 490 A CB -0.483 18.527 19.000 0.017 0.000 0.814 490 A HN 0.150 nan 8.150 nan 0.000 0.446 491 S N -0.257 115.395 115.700 -0.080 0.000 2.371 491 S HA -0.053 4.417 4.470 0.000 0.000 0.224 491 S C 1.787 176.295 174.600 -0.153 0.000 1.029 491 S CA 1.131 59.250 58.200 -0.135 0.000 0.978 491 S CB -0.289 62.777 63.200 -0.223 0.000 0.833 491 S HN 0.469 nan 8.310 nan 0.000 0.466 492 I N 1.606 122.062 120.570 -0.190 0.000 2.361 492 I HA -0.100 4.070 4.170 0.000 0.000 0.251 492 I C 2.578 178.659 176.117 -0.060 0.000 1.133 492 I CA 1.054 62.274 61.300 -0.134 0.000 1.413 492 I CB -1.401 36.546 38.000 -0.088 0.000 1.073 492 I HN 0.301 nan 8.210 nan 0.000 0.424 493 S N 0.922 116.598 115.700 -0.039 0.000 2.383 493 S HA -0.223 4.247 4.470 0.000 0.000 0.227 493 S C 1.978 176.564 174.600 -0.025 0.000 1.026 493 S CA 1.624 59.811 58.200 -0.021 0.000 0.981 493 S CB -0.122 63.073 63.200 -0.009 0.000 0.818 493 S HN 0.673 nan 8.310 nan 0.000 0.472 494 Q N 0.053 119.833 119.800 -0.033 0.000 2.230 494 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 494 Q C 1.974 177.958 176.000 -0.027 0.000 0.963 494 Q CA 1.416 57.203 55.803 -0.027 0.000 0.866 494 Q CB -0.482 28.240 28.738 -0.028 0.000 0.931 494 Q HN 0.455 nan 8.270 nan 0.000 0.452 495 V N 2.393 122.284 119.914 -0.039 0.000 2.343 495 V HA -0.286 3.834 4.120 0.000 0.000 0.247 495 V C 2.288 178.370 176.094 -0.018 0.000 1.051 495 V CA 2.134 64.415 62.300 -0.032 0.000 1.036 495 V CB -1.003 30.792 31.823 -0.047 0.000 0.654 495 V HN 0.591 nan 8.190 nan 0.000 0.451 496 N N -0.186 118.502 118.700 -0.019 0.000 2.244 496 N HA -0.233 4.507 4.740 0.000 0.000 0.183 496 N C 1.922 177.424 175.510 -0.013 0.000 1.016 496 N CA 1.225 54.268 53.050 -0.012 0.000 0.866 496 N CB 0.128 38.609 38.487 -0.011 0.000 0.980 496 N HN 0.507 nan 8.380 nan 0.000 0.430 497 E N 1.264 121.455 120.200 -0.015 0.000 2.110 497 E HA -0.114 4.236 4.350 0.000 0.000 0.193 497 E C 1.696 178.288 176.600 -0.014 0.000 0.988 497 E CA 1.377 57.766 56.400 -0.018 0.000 0.804 497 E CB 0.110 29.800 29.700 -0.016 0.000 0.745 497 E HN 0.262 nan 8.360 nan 0.000 0.458 498 K N -0.249 120.150 120.400 -0.001 0.000 2.155 498 K HA 0.004 4.324 4.320 0.000 0.000 0.203 498 K C 2.144 178.758 176.600 0.023 0.000 1.052 498 K CA 1.108 57.406 56.287 0.018 0.000 0.948 498 K CB -0.073 32.440 32.500 0.021 0.000 0.728 498 K HN 0.226 nan 8.250 nan 0.000 0.448 499 I N 1.581 122.156 120.570 0.010 0.000 2.315 499 I HA -0.285 3.885 4.170 0.000 0.000 0.248 499 I C 2.431 178.550 176.117 0.004 0.000 1.117 499 I CA 0.939 62.246 61.300 0.012 0.000 1.404 499 I CB -0.360 37.643 38.000 0.005 0.000 1.071 499 I HN 0.312 nan 8.210 nan 0.000 0.419 500 N N 0.959 119.651 118.700 -0.014 0.000 2.106 500 N HA -0.224 4.516 4.740 0.000 0.000 0.188 500 N C 1.905 177.373 175.510 -0.069 0.000 1.029 500 N CA 1.475 54.503 53.050 -0.036 0.000 0.848 500 N CB 0.021 38.483 38.487 -0.042 0.000 1.007 500 N HN 0.420 nan 8.380 nan 0.000 0.423 501 Q N 0.359 120.110 119.800 -0.080 0.000 2.077 501 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 501 Q C 2.234 178.170 176.000 -0.107 0.000 0.989 501 Q CA 1.892 57.584 55.803 -0.185 0.000 0.853 501 Q CB -0.238 28.451 28.738 -0.082 0.000 0.907 501 Q HN 0.319 nan 8.270 nan 0.000 0.418 502 S N 0.377 116.124 115.700 0.077 0.000 2.365 502 S HA -0.178 4.292 4.470 0.000 0.000 0.225 502 S C 1.873 176.539 174.600 0.111 0.000 1.039 502 S CA 1.184 59.486 58.200 0.170 0.000 1.033 502 S CB -0.245 63.017 63.200 0.104 0.000 0.887 502 S HN 0.336 nan 8.310 nan 0.000 0.447 503 L N 0.943 122.185 121.223 0.030 0.000 2.056 503 L HA -0.035 4.305 4.340 0.000 0.000 0.207 503 L C 3.019 179.884 176.870 -0.009 0.000 1.078 503 L CA 1.146 55.995 54.840 0.015 0.000 0.749 503 L CB -0.752 41.305 42.059 -0.002 0.000 0.901 503 L HN 0.446 nan 8.230 nan 0.000 0.433 504 A N -0.028 122.738 122.820 -0.089 0.000 1.902 504 A HA -0.208 4.112 4.320 0.000 0.000 0.217 504 A C 2.113 179.633 177.584 -0.105 0.000 1.181 504 A CA 1.479 53.425 52.037 -0.152 0.000 0.623 504 A CB -0.874 17.950 19.000 -0.294 0.000 0.818 504 A HN 0.332 nan 8.150 nan 0.000 0.443 505 F N -0.221 119.727 119.950 -0.002 0.000 2.134 505 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 505 F C 2.137 177.933 175.800 -0.008 0.000 1.097 505 F CA 0.583 58.580 58.000 -0.005 0.000 1.264 505 F CB -0.090 38.906 39.000 -0.006 0.000 1.001 505 F HN 0.131 nan 8.300 nan 0.000 0.479 506 I N 0.103 120.779 120.570 0.176 0.000 2.493 506 I HA -0.212 3.958 4.170 0.000 0.000 0.254 506 I C 2.399 178.552 176.117 0.060 0.000 1.160 506 I CA 1.192 62.548 61.300 0.093 0.000 1.445 506 I CB -1.080 36.959 38.000 0.066 0.000 1.086 506 I HN 0.172 nan 8.210 nan 0.000 0.433 507 R N 1.475 122.006 120.500 0.053 0.000 2.075 507 R HA -0.162 4.178 4.340 0.000 0.000 0.232 507 R C 2.181 178.507 176.300 0.043 0.000 1.126 507 R CA 1.358 57.481 56.100 0.039 0.000 0.963 507 R CB 0.063 30.373 30.300 0.017 0.000 0.858 507 R HN 0.239 nan 8.270 nan 0.000 0.435 508 K N -0.276 120.158 120.400 0.056 0.000 2.148 508 K HA -0.081 4.239 4.320 0.000 0.000 0.204 508 K C 2.158 178.785 176.600 0.045 0.000 1.050 508 K CA 1.407 57.729 56.287 0.060 0.000 0.942 508 K CB -0.100 32.456 32.500 0.095 0.000 0.724 508 K HN 0.076 nan 8.250 nan 0.000 0.446 509 S N 1.314 117.041 115.700 0.044 0.000 2.355 509 S HA -0.159 4.311 4.470 0.000 0.000 0.222 509 S C 1.531 176.099 174.600 -0.053 0.000 1.031 509 S CA 1.367 59.569 58.200 0.004 0.000 0.993 509 S CB -0.184 63.021 63.200 0.009 0.000 0.859 509 S HN 0.190 nan 8.310 nan 0.000 0.453 510 D N 0.643 121.003 120.400 -0.066 0.000 2.218 510 D HA -0.085 4.555 4.640 0.000 0.000 0.204 510 D C 1.931 178.108 176.300 -0.206 0.000 0.976 510 D CA 1.080 54.959 54.000 -0.202 0.000 0.853 510 D CB -0.269 40.474 40.800 -0.093 0.000 0.939 510 D HN 0.510 nan 8.370 nan 0.000 0.481 511 E N 1.249 121.444 120.200 -0.008 0.000 2.017 511 E HA -0.123 4.227 4.350 0.000 0.000 0.193 511 E C 2.330 178.949 176.600 0.032 0.000 0.997 511 E CA 0.781 57.222 56.400 0.068 0.000 0.804 511 E CB -0.498 29.238 29.700 0.061 0.000 0.757 511 E HN 0.202 nan 8.360 nan 0.000 0.448 512 L N 0.088 121.311 121.223 -0.000 0.000 2.013 512 L HA -0.237 4.103 4.340 0.000 0.000 0.212 512 L C 2.685 179.540 176.870 -0.024 0.000 1.073 512 L CA 1.346 56.184 54.840 -0.003 0.000 0.753 512 L CB -0.589 41.466 42.059 -0.007 0.000 0.890 512 L HN 0.224 nan 8.230 nan 0.000 0.432 513 L N -1.186 119.983 121.223 -0.091 0.000 2.079 513 L HA -0.241 4.099 4.340 0.000 0.000 0.210 513 L C 2.562 179.381 176.870 -0.085 0.000 1.081 513 L CA 0.942 55.707 54.840 -0.125 0.000 0.752 513 L CB -0.740 41.188 42.059 -0.218 0.000 0.896 513 L HN 0.398 nan 8.230 nan 0.000 0.433 514 H N -1.069 118.006 119.070 0.009 0.000 2.547 514 H HA 0.070 4.626 4.556 0.000 0.000 0.272 514 H C 0.981 176.312 175.328 0.006 0.000 0.989 514 H CA 0.105 56.157 56.048 0.007 0.000 1.214 514 H CB -0.186 29.580 29.762 0.007 0.000 1.389 514 H HN 0.386 nan 8.280 nan 0.000 0.577 515 N N 0.000 118.765 118.700 0.109 0.000 1.763 515 N HA 0.000 4.740 4.740 0.000 0.000 0.220 515 N CA 0.000 53.089 53.050 0.066 0.000 0.885 515 N CB 0.000 38.517 38.487 0.050 0.000 1.341 515 N HN 0.000 nan 8.380 nan 0.000 0.667