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_F 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 63.104 63.100 0.007 0.000 0.800 480 P CB 0.000 31.704 31.700 0.007 0.000 0.726 481 L N 1.062 122.295 121.223 0.016 0.000 2.343 481 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 481 L C -0.892 176.002 176.870 0.039 0.000 0.996 481 L CA -0.866 53.988 54.840 0.024 0.000 0.831 481 L CB 2.044 44.123 42.059 0.033 0.000 1.232 481 L HN 0.093 nan 8.230 nan 0.000 0.413 482 V N 3.796 123.729 119.914 0.032 0.000 2.340 482 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 482 V C -0.197 175.930 176.094 0.056 0.000 1.017 482 V CA -0.511 61.819 62.300 0.050 0.000 0.820 482 V CB 1.278 33.117 31.823 0.027 0.000 1.028 482 V HN 0.452 nan 8.190 nan 0.000 0.436 483 F N 7.771 127.709 119.950 -0.020 0.000 2.538 483 F HA 0.300 4.827 4.527 0.000 0.000 0.371 483 F C -0.912 174.885 175.800 -0.006 0.000 1.087 483 F CA -1.326 56.656 58.000 -0.029 0.000 1.250 483 F CB 1.127 40.088 39.000 -0.065 0.000 1.110 483 F HN 0.371 nan 8.300 nan 0.000 0.570 484 P HA 0.012 nan 4.420 nan 0.000 0.232 484 P C 0.384 177.860 177.300 0.293 0.000 1.738 484 P CA 0.301 63.434 63.100 0.056 0.000 0.948 484 P CB 0.287 31.949 31.700 -0.064 0.000 1.943 485 S N 0.845 116.775 115.700 0.383 0.000 2.370 485 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 485 S C 1.505 176.249 174.600 0.240 0.000 1.033 485 S CA 1.326 59.719 58.200 0.322 0.000 1.011 485 S CB -0.294 63.008 63.200 0.169 0.000 0.852 485 S HN 0.423 nan 8.310 nan 0.000 0.457 486 D N 0.489 120.988 120.400 0.165 0.000 2.178 486 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 486 D C 2.034 178.408 176.300 0.124 0.000 0.974 486 D CA 0.671 54.743 54.000 0.120 0.000 0.841 486 D CB -0.172 40.676 40.800 0.080 0.000 0.953 486 D HN 0.400 nan 8.370 nan 0.000 0.478 487 E N 0.668 120.952 120.200 0.139 0.000 2.046 487 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 487 E C 2.052 178.727 176.600 0.125 0.000 0.982 487 E CA 0.365 56.828 56.400 0.104 0.000 0.800 487 E CB -0.346 29.405 29.700 0.086 0.000 0.756 487 E HN 0.185 nan 8.360 nan 0.000 0.449 488 F N 2.211 122.217 119.950 0.093 0.000 2.120 488 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 488 F C 1.893 177.735 175.800 0.070 0.000 1.095 488 F CA 2.166 60.233 58.000 0.110 0.000 1.249 488 F CB -0.022 39.105 39.000 0.212 0.000 0.995 488 F HN 0.053 nan 8.300 nan 0.000 0.480 489 D N 0.077 120.641 120.400 0.274 0.000 2.117 489 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 489 D C 2.348 178.683 176.300 0.057 0.000 0.982 489 D CA 1.361 55.457 54.000 0.161 0.000 0.828 489 D CB -0.738 40.140 40.800 0.131 0.000 0.967 489 D HN 0.357 nan 8.370 nan 0.000 0.464 490 A N 0.478 123.323 122.820 0.043 0.000 1.933 490 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 490 A C 2.418 179.986 177.584 -0.027 0.000 1.175 490 A CA 1.665 53.708 52.037 0.010 0.000 0.628 490 A CB -0.451 18.559 19.000 0.015 0.000 0.814 490 A HN 0.143 nan 8.150 nan 0.000 0.444 491 S N -0.356 115.301 115.700 -0.071 0.000 2.387 491 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 491 S C 1.744 176.265 174.600 -0.131 0.000 1.026 491 S CA 1.109 59.236 58.200 -0.123 0.000 0.972 491 S CB -0.369 62.704 63.200 -0.211 0.000 0.814 491 S HN 0.547 nan 8.310 nan 0.000 0.477 492 I N 0.936 121.420 120.570 -0.143 0.000 2.493 492 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 492 I C 2.505 178.600 176.117 -0.036 0.000 1.160 492 I CA 0.840 62.085 61.300 -0.091 0.000 1.445 492 I CB -0.286 37.695 38.000 -0.032 0.000 1.086 492 I HN 0.300 nan 8.210 nan 0.000 0.433 493 S N 0.144 115.830 115.700 -0.023 0.000 2.414 493 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 493 S C 1.999 176.589 174.600 -0.017 0.000 1.022 493 S CA 1.137 59.331 58.200 -0.011 0.000 0.958 493 S CB -0.094 63.105 63.200 -0.001 0.000 0.797 493 S HN 0.457 nan 8.310 nan 0.000 0.493 494 Q N 0.320 120.104 119.800 -0.026 0.000 2.119 494 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 494 Q C 1.938 177.925 176.000 -0.023 0.000 0.972 494 Q CA 1.635 57.424 55.803 -0.024 0.000 0.847 494 Q CB -0.085 28.635 28.738 -0.030 0.000 0.903 494 Q HN 0.488 nan 8.270 nan 0.000 0.433 495 V N 1.748 121.643 119.914 -0.032 0.000 2.307 495 V HA -0.255 3.864 4.120 -0.000 0.000 0.245 495 V C 2.006 178.093 176.094 -0.013 0.000 1.045 495 V CA 1.864 64.149 62.300 -0.025 0.000 1.024 495 V CB -0.654 31.148 31.823 -0.036 0.000 0.651 495 V HN 0.455 nan 8.190 nan 0.000 0.449 496 N N -0.101 118.592 118.700 -0.012 0.000 2.223 496 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 496 N C 1.919 177.424 175.510 -0.008 0.000 1.016 496 N CA 1.447 54.493 53.050 -0.006 0.000 0.863 496 N CB -0.111 38.373 38.487 -0.004 0.000 0.983 496 N HN 0.659 nan 8.380 nan 0.000 0.429 497 E N 1.013 121.206 120.200 -0.011 0.000 2.072 497 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 497 E C 1.424 178.017 176.600 -0.011 0.000 0.985 497 E CA 0.902 57.294 56.400 -0.014 0.000 0.801 497 E CB 0.251 29.943 29.700 -0.013 0.000 0.750 497 E HN 0.032 nan 8.360 nan 0.000 0.452 498 K N 0.460 120.859 120.400 -0.001 0.000 2.148 498 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 498 K C 2.105 178.717 176.600 0.019 0.000 1.050 498 K CA 0.738 57.034 56.287 0.015 0.000 0.942 498 K CB -0.182 32.329 32.500 0.018 0.000 0.724 498 K HN 0.344 nan 8.250 nan 0.000 0.446 499 I N 1.389 121.965 120.570 0.009 0.000 2.202 499 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 499 I C 1.814 177.933 176.117 0.004 0.000 1.091 499 I CA 0.929 62.236 61.300 0.012 0.000 1.368 499 I CB -0.340 37.664 38.000 0.007 0.000 1.058 499 I HN 0.140 nan 8.210 nan 0.000 0.410 500 N N 0.811 119.504 118.700 -0.012 0.000 2.166 500 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 500 N C 1.865 177.339 175.510 -0.060 0.000 1.019 500 N CA 1.200 54.233 53.050 -0.030 0.000 0.856 500 N CB -0.234 38.232 38.487 -0.034 0.000 0.993 500 N HN 0.483 nan 8.380 nan 0.000 0.426 501 Q N 0.289 120.049 119.800 -0.067 0.000 2.061 501 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 501 Q C 2.119 178.054 176.000 -0.110 0.000 0.984 501 Q CA 1.441 57.154 55.803 -0.150 0.000 0.846 501 Q CB -0.221 28.472 28.738 -0.076 0.000 0.902 501 Q HN 0.260 nan 8.270 nan 0.000 0.421 502 S N 0.599 116.326 115.700 0.043 0.000 2.365 502 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 502 S C 1.903 176.555 174.600 0.086 0.000 1.039 502 S CA 1.094 59.371 58.200 0.129 0.000 1.033 502 S CB -0.253 63.000 63.200 0.089 0.000 0.887 502 S HN 0.324 nan 8.310 nan 0.000 0.447 503 L N 0.826 122.065 121.223 0.025 0.000 2.191 503 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 503 L C 2.868 179.737 176.870 -0.003 0.000 1.103 503 L CA 1.067 55.916 54.840 0.016 0.000 0.769 503 L CB -0.640 41.420 42.059 0.001 0.000 0.908 503 L HN 0.440 nan 8.230 nan 0.000 0.438 504 A N -0.258 122.519 122.820 -0.070 0.000 1.897 504 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 504 A C 2.072 179.602 177.584 -0.090 0.000 1.181 504 A CA 1.068 53.026 52.037 -0.133 0.000 0.620 504 A CB -0.724 18.115 19.000 -0.268 0.000 0.821 504 A HN 0.312 nan 8.150 nan 0.000 0.443 505 F N -0.157 119.794 119.950 0.002 0.000 2.216 505 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 505 F C 2.087 177.887 175.800 -0.000 0.000 1.085 505 F CA 0.399 58.399 58.000 -0.000 0.000 1.326 505 F CB 0.014 39.013 39.000 -0.002 0.000 1.027 505 F HN 0.146 nan 8.300 nan 0.000 0.497 506 I N 0.014 120.691 120.570 0.179 0.000 2.353 506 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 506 I C 2.397 178.558 176.117 0.074 0.000 1.119 506 I CA 1.200 62.562 61.300 0.103 0.000 1.417 506 I CB -1.128 36.917 38.000 0.074 0.000 1.078 506 I HN 0.123 nan 8.210 nan 0.000 0.421 507 R N 1.313 121.849 120.500 0.059 0.000 2.152 507 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 507 R C 2.073 178.406 176.300 0.055 0.000 1.117 507 R CA 1.225 57.353 56.100 0.047 0.000 0.981 507 R CB 0.135 30.448 30.300 0.021 0.000 0.870 507 R HN 0.312 nan 8.270 nan 0.000 0.451 508 K N -0.875 119.565 120.400 0.068 0.000 2.137 508 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 508 K C 2.093 178.729 176.600 0.060 0.000 1.052 508 K CA 0.968 57.297 56.287 0.071 0.000 0.961 508 K CB 0.018 32.579 32.500 0.102 0.000 0.741 508 K HN 0.005 nan 8.250 nan 0.000 0.452 509 S N 1.458 117.195 115.700 0.062 0.000 2.368 509 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 509 S C 1.468 176.058 174.600 -0.017 0.000 1.030 509 S CA 1.425 59.639 58.200 0.024 0.000 0.999 509 S CB -0.166 63.047 63.200 0.023 0.000 0.844 509 S HN 0.191 nan 8.310 nan 0.000 0.459 510 D N 0.985 121.382 120.400 -0.005 0.000 2.097 510 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 510 D C 1.986 178.271 176.300 -0.026 0.000 0.989 510 D CA 1.063 55.030 54.000 -0.055 0.000 0.827 510 D CB -0.395 40.438 40.800 0.055 0.000 0.966 510 D HN 0.587 nan 8.370 nan 0.000 0.456 511 E N 0.667 120.912 120.200 0.076 0.000 2.035 511 E HA -0.186 4.164 4.350 -0.000 0.000 0.204 511 E C 2.469 179.105 176.600 0.059 0.000 1.025 511 E CA 0.760 57.224 56.400 0.107 0.000 0.835 511 E CB -0.222 29.522 29.700 0.073 0.000 0.764 511 E HN 0.219 nan 8.360 nan 0.000 0.457 512 L N 0.652 121.887 121.223 0.020 0.000 1.997 512 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 512 L C 2.625 179.480 176.870 -0.026 0.000 1.074 512 L CA 1.194 56.036 54.840 0.004 0.000 0.763 512 L CB -0.607 41.452 42.059 -0.001 0.000 0.890 512 L HN 0.225 nan 8.230 nan 0.000 0.434 513 L N -1.107 120.058 121.223 -0.096 0.000 2.043 513 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 513 L C 2.662 179.442 176.870 -0.151 0.000 1.075 513 L CA 1.175 55.916 54.840 -0.164 0.000 0.752 513 L CB -0.857 41.033 42.059 -0.282 0.000 0.891 513 L HN 0.407 nan 8.230 nan 0.000 0.432 514 H N -0.955 118.120 119.070 0.009 0.000 2.524 514 H HA 0.021 4.577 4.556 -0.000 0.000 0.282 514 H C 1.202 176.534 175.328 0.006 0.000 1.016 514 H CA 0.079 56.131 56.048 0.007 0.000 1.270 514 H CB -0.337 29.429 29.762 0.007 0.000 1.394 514 H HN 0.384 nan 8.280 nan 0.000 0.568 515 N N 0.000 118.760 118.700 0.100 0.000 1.763 515 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 515 N CA 0.000 53.087 53.050 0.062 0.000 0.885 515 N CB 0.000 38.511 38.487 0.041 0.000 1.341 515 N HN 0.000 nan 8.380 nan 0.000 0.667