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_L DATA FIRST_RESID 477 DATA SEQUENCE FYDPLVFPSD EFDASISQVN EKINQSLAFI RKSDELLHNV 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 477 F HA 0.000 nan 4.527 nan 0.000 0.279 477 F C 0.000 175.831 175.800 0.052 0.000 0.967 477 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 477 F CB 0.000 39.045 39.000 0.076 0.000 1.145 478 Y N 2.664 122.833 120.300 -0.218 0.000 2.970 478 Y HA -0.302 4.248 4.550 0.000 0.000 0.164 478 Y C 1.231 177.083 175.900 -0.079 0.000 1.661 478 Y CA 0.879 58.850 58.100 -0.215 0.000 0.895 478 Y CB -1.354 36.870 38.460 -0.393 0.000 1.437 478 Y HN 0.475 nan 8.280 nan 0.000 0.371 479 D N 1.265 121.692 120.400 0.046 0.000 2.088 479 D HA -0.086 4.554 4.640 0.000 0.000 0.191 479 D C -0.860 175.480 176.300 0.066 0.000 0.992 479 D CA 1.565 55.605 54.000 0.066 0.000 0.831 479 D CB -1.184 39.638 40.800 0.037 0.000 0.973 479 D HN 0.418 nan 8.370 nan 0.000 0.447 480 P HA 0.077 nan 4.420 nan 0.000 0.271 480 P C 0.110 177.443 177.300 0.055 0.000 1.233 480 P CA -0.061 63.067 63.100 0.045 0.000 0.764 480 P CB 0.479 32.198 31.700 0.032 0.000 0.825 481 L N 3.043 124.302 121.223 0.059 0.000 2.653 481 L HA -0.004 4.337 4.340 0.000 0.000 0.288 481 L C 0.483 177.392 176.870 0.065 0.000 1.243 481 L CA 0.502 55.383 54.840 0.068 0.000 0.906 481 L CB -0.093 42.008 42.059 0.071 0.000 1.154 481 L HN 0.201 nan 8.230 nan 0.000 0.498 482 V N 4.269 124.221 119.914 0.063 0.000 2.789 482 V HA 0.433 4.553 4.120 0.000 0.000 0.311 482 V C -0.683 175.461 176.094 0.085 0.000 1.073 482 V CA -0.627 61.708 62.300 0.057 0.000 0.921 482 V CB 2.213 34.036 31.823 0.000 0.000 1.009 482 V HN 0.410 nan 8.190 nan 0.000 0.426 483 F N 5.734 125.664 119.950 -0.033 0.000 2.482 483 F HA 0.649 5.176 4.527 0.000 0.000 0.331 483 F C -1.700 174.083 175.800 -0.028 0.000 1.115 483 F CA -2.204 55.770 58.000 -0.042 0.000 0.955 483 F CB 2.482 41.438 39.000 -0.074 0.000 1.136 483 F HN 0.378 nan 8.300 nan 0.000 0.452 484 P HA 0.027 nan 4.420 nan 0.000 0.246 484 P C 0.428 177.741 177.300 0.022 0.000 1.675 484 P CA 0.424 63.378 63.100 -0.244 0.000 0.908 484 P CB 0.081 31.588 31.700 -0.321 0.000 1.890 485 S N 0.783 116.609 115.700 0.211 0.000 2.374 485 S HA -0.160 4.310 4.470 0.000 0.000 0.227 485 S C 1.515 176.242 174.600 0.212 0.000 1.037 485 S CA 1.398 59.768 58.200 0.284 0.000 1.024 485 S CB -0.306 63.013 63.200 0.198 0.000 0.861 485 S HN 0.446 nan 8.310 nan 0.000 0.456 486 D N 0.513 120.989 120.400 0.127 0.000 2.144 486 D HA -0.103 4.537 4.640 0.000 0.000 0.200 486 D C 2.051 178.407 176.300 0.094 0.000 0.978 486 D CA 0.773 54.829 54.000 0.093 0.000 0.833 486 D CB -0.194 40.636 40.800 0.052 0.000 0.961 486 D HN 0.394 nan 8.370 nan 0.000 0.470 487 E N 0.582 120.836 120.200 0.089 0.000 2.072 487 E HA -0.137 4.213 4.350 0.000 0.000 0.190 487 E C 2.047 178.704 176.600 0.097 0.000 0.982 487 E CA 0.319 56.755 56.400 0.061 0.000 0.803 487 E CB -0.280 29.435 29.700 0.025 0.000 0.755 487 E HN 0.191 nan 8.360 nan 0.000 0.453 488 F N 2.308 122.283 119.950 0.041 0.000 2.095 488 F HA -0.231 4.296 4.527 0.000 0.000 0.298 488 F C 2.016 177.856 175.800 0.067 0.000 1.104 488 F CA 2.056 60.106 58.000 0.083 0.000 1.232 488 F CB -0.083 39.041 39.000 0.206 0.000 0.987 488 F HN 0.022 nan 8.300 nan 0.000 0.475 489 D N 0.313 120.891 120.400 0.295 0.000 2.104 489 D HA -0.227 4.413 4.640 0.000 0.000 0.194 489 D C 2.332 178.675 176.300 0.072 0.000 0.994 489 D CA 1.638 55.744 54.000 0.176 0.000 0.830 489 D CB -0.751 40.130 40.800 0.135 0.000 0.959 489 D HN 0.382 nan 8.370 nan 0.000 0.452 490 A N 0.615 123.463 122.820 0.048 0.000 1.972 490 A HA -0.138 4.182 4.320 0.000 0.000 0.219 490 A C 2.476 180.045 177.584 -0.025 0.000 1.169 490 A CA 1.744 53.788 52.037 0.011 0.000 0.635 490 A CB -0.400 18.606 19.000 0.009 0.000 0.810 490 A HN 0.150 nan 8.150 nan 0.000 0.446 491 S N -0.267 115.394 115.700 -0.065 0.000 2.368 491 S HA -0.041 4.429 4.470 0.000 0.000 0.224 491 S C 1.794 176.319 174.600 -0.125 0.000 1.029 491 S CA 1.219 59.345 58.200 -0.123 0.000 0.988 491 S CB -0.414 62.652 63.200 -0.223 0.000 0.838 491 S HN 0.549 nan 8.310 nan 0.000 0.462 492 I N 1.504 121.997 120.570 -0.128 0.000 2.286 492 I HA -0.171 3.999 4.170 0.000 0.000 0.248 492 I C 2.216 178.317 176.117 -0.025 0.000 1.115 492 I CA 0.920 62.177 61.300 -0.071 0.000 1.392 492 I CB -0.343 37.661 38.000 0.007 0.000 1.065 492 I HN 0.224 nan 8.210 nan 0.000 0.418 493 S N -0.036 115.657 115.700 -0.011 0.000 2.423 493 S HA -0.235 4.236 4.470 0.000 0.000 0.231 493 S C 1.845 176.438 174.600 -0.013 0.000 1.014 493 S CA 1.086 59.284 58.200 -0.004 0.000 0.965 493 S CB -0.195 63.007 63.200 0.003 0.000 0.785 493 S HN 0.384 nan 8.310 nan 0.000 0.495 494 Q N 1.294 121.080 119.800 -0.024 0.000 2.119 494 Q HA -0.013 4.327 4.340 0.000 0.000 0.201 494 Q C 1.981 177.968 176.000 -0.022 0.000 0.972 494 Q CA 1.258 57.046 55.803 -0.024 0.000 0.847 494 Q CB -0.477 28.241 28.738 -0.033 0.000 0.903 494 Q HN 0.353 nan 8.270 nan 0.000 0.433 495 V N 1.284 121.179 119.914 -0.031 0.000 2.261 495 V HA -0.293 3.827 4.120 0.000 0.000 0.246 495 V C 1.969 178.056 176.094 -0.010 0.000 1.047 495 V CA 2.049 64.335 62.300 -0.023 0.000 1.015 495 V CB -0.777 31.027 31.823 -0.032 0.000 0.642 495 V HN 0.449 nan 8.190 nan 0.000 0.446 496 N N -0.000 118.695 118.700 -0.008 0.000 2.149 496 N HA -0.224 4.516 4.740 0.000 0.000 0.188 496 N C 1.933 177.439 175.510 -0.006 0.000 1.019 496 N CA 1.758 54.806 53.050 -0.004 0.000 0.857 496 N CB -0.312 38.175 38.487 -0.001 0.000 0.997 496 N HN 0.697 nan 8.380 nan 0.000 0.426 497 E N 0.914 121.108 120.200 -0.009 0.000 2.110 497 E HA -0.158 4.192 4.350 0.000 0.000 0.193 497 E C 1.349 177.943 176.600 -0.010 0.000 0.988 497 E CA 0.973 57.365 56.400 -0.013 0.000 0.804 497 E CB 0.233 29.925 29.700 -0.013 0.000 0.745 497 E HN 0.118 nan 8.360 nan 0.000 0.458 498 K N 0.342 120.742 120.400 -0.000 0.000 2.103 498 K HA -0.059 4.261 4.320 0.000 0.000 0.204 498 K C 2.188 178.801 176.600 0.021 0.000 1.052 498 K CA 0.745 57.041 56.287 0.015 0.000 0.945 498 K CB -0.202 32.308 32.500 0.017 0.000 0.722 498 K HN 0.322 nan 8.250 nan 0.000 0.443 499 I N 1.786 122.363 120.570 0.012 0.000 2.315 499 I HA -0.264 3.906 4.170 0.000 0.000 0.248 499 I C 1.791 177.913 176.117 0.009 0.000 1.117 499 I CA 0.927 62.236 61.300 0.015 0.000 1.404 499 I CB -0.277 37.728 38.000 0.009 0.000 1.071 499 I HN 0.133 nan 8.210 nan 0.000 0.419 500 N N 0.566 119.261 118.700 -0.007 0.000 2.216 500 N HA -0.154 4.586 4.740 0.000 0.000 0.183 500 N C 1.857 177.335 175.510 -0.054 0.000 1.017 500 N CA 1.080 54.115 53.050 -0.026 0.000 0.861 500 N CB -0.182 38.286 38.487 -0.032 0.000 0.986 500 N HN 0.481 nan 8.380 nan 0.000 0.428 501 Q N 0.478 120.243 119.800 -0.058 0.000 2.050 501 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 501 Q C 2.256 178.217 176.000 -0.064 0.000 0.980 501 Q CA 1.849 57.568 55.803 -0.139 0.000 0.840 501 Q CB -0.095 28.598 28.738 -0.074 0.000 0.898 501 Q HN 0.468 nan 8.270 nan 0.000 0.424 502 S N 0.769 116.519 115.700 0.083 0.000 2.368 502 S HA -0.158 4.312 4.470 0.000 0.000 0.225 502 S C 1.990 176.655 174.600 0.108 0.000 1.030 502 S CA 0.928 59.228 58.200 0.168 0.000 0.999 502 S CB -0.661 62.607 63.200 0.114 0.000 0.844 502 S HN 0.289 nan 8.310 nan 0.000 0.459 503 L N 1.592 122.840 121.223 0.042 0.000 2.012 503 L HA -0.121 4.219 4.340 0.000 0.000 0.210 503 L C 3.251 180.129 176.870 0.014 0.000 1.073 503 L CA 1.393 56.249 54.840 0.027 0.000 0.748 503 L CB -0.952 41.110 42.059 0.006 0.000 0.891 503 L HN 0.502 nan 8.230 nan 0.000 0.431 504 A N -0.384 122.407 122.820 -0.048 0.000 1.902 504 A HA -0.201 4.119 4.320 0.000 0.000 0.217 504 A C 2.119 179.669 177.584 -0.056 0.000 1.181 504 A CA 1.420 53.393 52.037 -0.107 0.000 0.623 504 A CB -0.879 17.976 19.000 -0.243 0.000 0.818 504 A HN 0.362 nan 8.150 nan 0.000 0.443 505 F N -0.457 119.495 119.950 0.003 0.000 2.293 505 F HA -0.110 4.417 4.527 0.000 0.000 0.300 505 F C 2.043 177.844 175.800 0.002 0.000 1.086 505 F CA 0.190 58.191 58.000 0.002 0.000 1.375 505 F CB 0.065 39.064 39.000 -0.001 0.000 1.045 505 F HN 0.155 nan 8.300 nan 0.000 0.516 506 I N -0.166 120.515 120.570 0.185 0.000 2.333 506 I HA -0.171 3.999 4.170 0.000 0.000 0.246 506 I C 2.369 178.537 176.117 0.085 0.000 1.106 506 I CA 1.140 62.505 61.300 0.108 0.000 1.411 506 I CB -1.136 36.910 38.000 0.076 0.000 1.082 506 I HN 0.076 nan 8.210 nan 0.000 0.420 507 R N 1.094 121.638 120.500 0.072 0.000 2.117 507 R HA -0.241 4.099 4.340 0.000 0.000 0.243 507 R C 2.280 178.620 176.300 0.067 0.000 1.143 507 R CA 1.858 57.992 56.100 0.057 0.000 0.968 507 R CB -0.073 30.244 30.300 0.029 0.000 0.863 507 R HN 0.249 nan 8.270 nan 0.000 0.444 508 K N -0.725 119.724 120.400 0.082 0.000 2.116 508 K HA -0.051 4.270 4.320 0.000 0.000 0.203 508 K C 2.064 178.708 176.600 0.073 0.000 1.052 508 K CA 1.431 57.769 56.287 0.086 0.000 0.952 508 K CB -0.068 32.507 32.500 0.125 0.000 0.729 508 K HN 0.003 nan 8.250 nan 0.000 0.446 509 S N 0.798 116.541 115.700 0.072 0.000 2.383 509 S HA -0.132 4.338 4.470 0.000 0.000 0.227 509 S C 1.327 175.925 174.600 -0.003 0.000 1.026 509 S CA 1.465 59.684 58.200 0.030 0.000 0.981 509 S CB -0.291 62.923 63.200 0.023 0.000 0.818 509 S HN 0.359 nan 8.310 nan 0.000 0.472 510 D N 1.410 121.821 120.400 0.018 0.000 2.097 510 D HA -0.134 4.507 4.640 0.000 0.000 0.197 510 D C 2.116 178.446 176.300 0.049 0.000 0.984 510 D CA 1.537 55.533 54.000 -0.006 0.000 0.826 510 D CB -0.540 40.328 40.800 0.112 0.000 0.973 510 D HN 0.808 nan 8.370 nan 0.000 0.460 511 E N 1.332 121.606 120.200 0.122 0.000 2.049 511 E HA -0.205 4.145 4.350 0.000 0.000 0.198 511 E C 2.447 179.098 176.600 0.085 0.000 1.007 511 E CA 0.978 57.461 56.400 0.139 0.000 0.809 511 E CB -0.821 28.932 29.700 0.087 0.000 0.749 511 E HN 0.241 nan 8.360 nan 0.000 0.450 512 L N 0.663 121.908 121.223 0.036 0.000 2.012 512 L HA -0.216 4.124 4.340 0.000 0.000 0.210 512 L C 2.909 179.769 176.870 -0.015 0.000 1.073 512 L CA 1.290 56.139 54.840 0.015 0.000 0.748 512 L CB -0.577 41.486 42.059 0.006 0.000 0.891 512 L HN 0.238 nan 8.230 nan 0.000 0.431 513 L N -0.936 120.238 121.223 -0.081 0.000 2.043 513 L HA -0.264 4.076 4.340 0.000 0.000 0.212 513 L C 2.289 179.067 176.870 -0.153 0.000 1.075 513 L CA 1.102 55.849 54.840 -0.155 0.000 0.752 513 L CB -0.914 40.986 42.059 -0.264 0.000 0.891 513 L HN 0.414 nan 8.230 nan 0.000 0.432 514 H N -0.357 118.718 119.070 0.009 0.000 2.562 514 H HA -0.012 4.543 4.556 -0.000 0.000 0.274 514 H C 1.052 176.383 175.328 0.006 0.000 1.038 514 H CA 0.431 56.483 56.048 0.007 0.000 1.161 514 H CB -0.352 29.414 29.762 0.007 0.000 1.318 514 H HN 0.383 nan 8.280 nan 0.000 0.617 515 N N 0.507 119.252 118.700 0.076 0.000 2.241 515 N HA 0.036 4.776 4.740 0.000 0.000 0.238 515 N C -0.522 175.002 175.510 0.025 0.000 1.244 515 N CA 0.069 53.150 53.050 0.051 0.000 0.880 515 N CB 0.772 39.285 38.487 0.043 0.000 1.179 515 N HN -0.084 nan 8.380 nan 0.000 0.513 516 V N 0.000 119.923 119.914 0.015 0.000 2.409 516 V HA 0.000 4.120 4.120 0.000 0.000 0.244 516 V CA 0.000 62.302 62.300 0.003 0.000 1.235 516 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556