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_H DATA FIRST_RESID 480 DATA SEQUENCE PLVFPSDEFD ASISQVNEKI NQSLAFIRKS DELLHNV 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 63.107 63.100 0.011 0.000 0.800 480 P CB 0.000 31.706 31.700 0.010 0.000 0.726 481 L N 2.043 123.277 121.223 0.020 0.000 2.360 481 L HA 0.513 4.853 4.340 0.000 0.000 0.276 481 L C -0.263 176.632 176.870 0.041 0.000 1.121 481 L CA -0.414 54.442 54.840 0.026 0.000 0.845 481 L CB 0.941 43.021 42.059 0.035 0.000 1.143 481 L HN 0.158 nan 8.230 nan 0.000 0.452 482 V N 4.574 124.508 119.914 0.034 0.000 2.443 482 V HA 0.242 4.362 4.120 0.000 0.000 0.293 482 V C -0.326 175.799 176.094 0.051 0.000 1.021 482 V CA -0.627 61.705 62.300 0.053 0.000 0.848 482 V CB 1.582 33.424 31.823 0.031 0.000 0.998 482 V HN 0.407 nan 8.190 nan 0.000 0.424 483 F N 7.737 127.677 119.950 -0.016 0.000 2.467 483 F HA 0.421 4.948 4.527 0.000 0.000 0.362 483 F C -1.059 174.737 175.800 -0.006 0.000 1.090 483 F CA -1.660 56.327 58.000 -0.023 0.000 1.202 483 F CB 1.334 40.299 39.000 -0.058 0.000 1.113 483 F HN 0.397 nan 8.300 nan 0.000 0.541 484 P HA 0.005 nan 4.420 nan 0.000 0.235 484 P C 0.182 177.627 177.300 0.241 0.000 1.720 484 P CA 0.370 63.468 63.100 -0.003 0.000 1.003 484 P CB 0.311 31.944 31.700 -0.113 0.000 1.968 485 S N 0.552 116.446 115.700 0.322 0.000 2.406 485 S HA -0.088 4.383 4.470 0.000 0.000 0.228 485 S C 1.479 176.205 174.600 0.210 0.000 1.020 485 S CA 0.837 59.211 58.200 0.290 0.000 0.965 485 S CB -0.142 63.158 63.200 0.168 0.000 0.798 485 S HN 0.427 nan 8.310 nan 0.000 0.488 486 D N 0.847 121.337 120.400 0.150 0.000 2.149 486 D HA -0.100 4.541 4.640 0.000 0.000 0.201 486 D C 2.000 178.374 176.300 0.124 0.000 0.972 486 D CA 0.743 54.810 54.000 0.113 0.000 0.835 486 D CB -0.114 40.731 40.800 0.075 0.000 0.966 486 D HN 0.372 nan 8.370 nan 0.000 0.476 487 E N 0.648 120.928 120.200 0.134 0.000 2.107 487 E HA -0.142 4.209 4.350 0.000 0.000 0.191 487 E C 2.025 178.708 176.600 0.138 0.000 0.982 487 E CA 0.367 56.831 56.400 0.107 0.000 0.809 487 E CB -0.266 29.480 29.700 0.077 0.000 0.756 487 E HN 0.212 nan 8.360 nan 0.000 0.459 488 F N 2.151 122.149 119.950 0.079 0.000 2.075 488 F HA -0.226 4.301 4.527 0.000 0.000 0.297 488 F C 2.057 177.898 175.800 0.068 0.000 1.113 488 F CA 2.019 60.077 58.000 0.097 0.000 1.218 488 F CB -0.061 39.052 39.000 0.189 0.000 0.984 488 F HN 0.012 nan 8.300 nan 0.000 0.472 489 D N 0.277 120.884 120.400 0.346 0.000 2.149 489 D HA -0.206 4.434 4.640 0.000 0.000 0.198 489 D C 2.278 178.643 176.300 0.107 0.000 0.990 489 D CA 1.429 55.553 54.000 0.207 0.000 0.839 489 D CB -0.593 40.292 40.800 0.143 0.000 0.948 489 D HN 0.392 nan 8.370 nan 0.000 0.460 490 A N 0.489 123.359 122.820 0.083 0.000 1.898 490 A HA -0.132 4.189 4.320 0.000 0.000 0.216 490 A C 2.494 180.080 177.584 0.004 0.000 1.181 490 A CA 1.695 53.755 52.037 0.038 0.000 0.620 490 A CB -0.468 18.552 19.000 0.034 0.000 0.819 490 A HN 0.143 nan 8.150 nan 0.000 0.442 491 S N -0.209 115.471 115.700 -0.034 0.000 2.368 491 S HA -0.067 4.403 4.470 0.000 0.000 0.224 491 S C 1.804 176.352 174.600 -0.087 0.000 1.029 491 S CA 1.304 59.447 58.200 -0.095 0.000 0.988 491 S CB -0.446 62.632 63.200 -0.204 0.000 0.838 491 S HN 0.531 nan 8.310 nan 0.000 0.462 492 I N 1.194 121.720 120.570 -0.074 0.000 2.264 492 I HA -0.177 3.993 4.170 0.000 0.000 0.248 492 I C 2.624 178.744 176.117 0.005 0.000 1.111 492 I CA 1.149 62.437 61.300 -0.021 0.000 1.382 492 I CB -0.392 37.651 38.000 0.071 0.000 1.060 492 I HN 0.325 nan 8.210 nan 0.000 0.418 493 S N 0.163 115.872 115.700 0.015 0.000 2.402 493 S HA -0.221 4.250 4.470 0.000 0.000 0.229 493 S C 1.958 176.561 174.600 0.004 0.000 1.021 493 S CA 1.348 59.557 58.200 0.015 0.000 0.974 493 S CB -0.052 63.161 63.200 0.021 0.000 0.800 493 S HN 0.427 nan 8.310 nan 0.000 0.484 494 Q N 0.105 119.902 119.800 -0.005 0.000 2.079 494 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 494 Q C 2.243 178.239 176.000 -0.006 0.000 0.974 494 Q CA 1.735 57.534 55.803 -0.007 0.000 0.840 494 Q CB -0.197 28.531 28.738 -0.015 0.000 0.898 494 Q HN 0.472 nan 8.270 nan 0.000 0.430 495 V N 1.550 121.455 119.914 -0.014 0.000 2.255 495 V HA -0.311 3.809 4.120 0.000 0.000 0.247 495 V C 1.770 177.866 176.094 0.003 0.000 1.051 495 V CA 1.926 64.221 62.300 -0.009 0.000 1.018 495 V CB -0.663 31.150 31.823 -0.018 0.000 0.641 495 V HN 0.435 nan 8.190 nan 0.000 0.445 496 N N -0.068 118.635 118.700 0.006 0.000 2.205 496 N HA -0.168 4.572 4.740 0.000 0.000 0.186 496 N C 1.816 177.331 175.510 0.008 0.000 1.015 496 N CA 1.338 54.393 53.050 0.009 0.000 0.862 496 N CB -0.222 38.272 38.487 0.012 0.000 0.986 496 N HN 0.636 nan 8.380 nan 0.000 0.429 497 E N 0.697 120.901 120.200 0.006 0.000 2.047 497 E HA -0.099 4.251 4.350 0.000 0.000 0.191 497 E C 1.668 178.274 176.600 0.011 0.000 0.987 497 E CA 0.775 57.178 56.400 0.005 0.000 0.799 497 E CB 0.085 29.788 29.700 0.004 0.000 0.752 497 E HN 0.208 nan 8.360 nan 0.000 0.449 498 K N 0.723 121.135 120.400 0.019 0.000 2.147 498 K HA -0.088 4.232 4.320 0.000 0.000 0.205 498 K C 2.136 178.760 176.600 0.041 0.000 1.049 498 K CA 0.741 57.049 56.287 0.036 0.000 0.936 498 K CB -0.285 32.234 32.500 0.031 0.000 0.722 498 K HN 0.229 nan 8.250 nan 0.000 0.446 499 I N 1.770 122.356 120.570 0.027 0.000 2.142 499 I HA -0.303 3.867 4.170 0.000 0.000 0.240 499 I C 2.516 178.648 176.117 0.026 0.000 1.078 499 I CA 1.153 62.470 61.300 0.028 0.000 1.343 499 I CB -0.385 37.626 38.000 0.019 0.000 1.046 499 I HN 0.291 nan 8.210 nan 0.000 0.405 500 N N 0.938 119.644 118.700 0.011 0.000 2.120 500 N HA -0.284 4.456 4.740 0.000 0.000 0.188 500 N C 1.962 177.458 175.510 -0.023 0.000 1.024 500 N CA 1.624 54.671 53.050 -0.006 0.000 0.852 500 N CB -0.086 38.391 38.487 -0.016 0.000 1.003 500 N HN 0.450 nan 8.380 nan 0.000 0.424 501 Q N 0.309 120.098 119.800 -0.018 0.000 2.170 501 Q HA -0.116 4.225 4.340 0.000 0.000 0.203 501 Q C 2.061 178.086 176.000 0.042 0.000 0.976 501 Q CA 1.525 57.292 55.803 -0.061 0.000 0.858 501 Q CB -0.142 28.599 28.738 0.006 0.000 0.907 501 Q HN 0.297 nan 8.270 nan 0.000 0.433 502 S N -0.109 115.671 115.700 0.134 0.000 2.356 502 S HA -0.107 4.364 4.470 0.000 0.000 0.223 502 S C 1.895 176.588 174.600 0.155 0.000 1.032 502 S CA 1.036 59.361 58.200 0.207 0.000 1.005 502 S CB -0.228 63.043 63.200 0.119 0.000 0.867 502 S HN 0.489 nan 8.310 nan 0.000 0.449 503 L N 1.108 122.373 121.223 0.069 0.000 2.093 503 L HA -0.019 4.321 4.340 0.000 0.000 0.208 503 L C 2.926 179.810 176.870 0.023 0.000 1.085 503 L CA 1.139 56.006 54.840 0.045 0.000 0.755 503 L CB -0.611 41.461 42.059 0.021 0.000 0.904 503 L HN 0.419 nan 8.230 nan 0.000 0.435 504 A N -0.293 122.501 122.820 -0.044 0.000 1.933 504 A HA -0.187 4.133 4.320 0.000 0.000 0.218 504 A C 2.112 179.643 177.584 -0.089 0.000 1.175 504 A CA 1.343 53.310 52.037 -0.117 0.000 0.628 504 A CB -0.824 18.030 19.000 -0.243 0.000 0.814 504 A HN 0.337 nan 8.150 nan 0.000 0.444 505 F N -0.284 119.669 119.950 0.005 0.000 2.171 505 F HA -0.145 4.382 4.527 0.000 0.000 0.300 505 F C 2.128 177.930 175.800 0.005 0.000 1.090 505 F CA 0.545 58.547 58.000 0.004 0.000 1.293 505 F CB -0.033 38.967 39.000 0.001 0.000 1.013 505 F HN 0.139 nan 8.300 nan 0.000 0.486 506 I N 0.118 120.801 120.570 0.187 0.000 2.353 506 I HA -0.216 3.954 4.170 0.000 0.000 0.248 506 I C 2.443 178.610 176.117 0.083 0.000 1.119 506 I CA 1.239 62.606 61.300 0.111 0.000 1.417 506 I CB -1.098 36.950 38.000 0.081 0.000 1.078 506 I HN 0.149 nan 8.210 nan 0.000 0.421 507 R N 1.459 121.999 120.500 0.067 0.000 2.092 507 R HA -0.171 4.169 4.340 0.000 0.000 0.231 507 R C 2.147 178.483 176.300 0.060 0.000 1.119 507 R CA 1.363 57.496 56.100 0.054 0.000 0.970 507 R CB 0.050 30.365 30.300 0.024 0.000 0.864 507 R HN 0.252 nan 8.270 nan 0.000 0.440 508 K N -0.274 120.164 120.400 0.063 0.000 2.097 508 K HA -0.066 4.254 4.320 0.000 0.000 0.205 508 K C 2.176 178.817 176.600 0.068 0.000 1.050 508 K CA 1.436 57.763 56.287 0.067 0.000 0.938 508 K CB -0.121 32.433 32.500 0.090 0.000 0.718 508 K HN 0.057 nan 8.250 nan 0.000 0.442 509 S N 1.093 116.837 115.700 0.074 0.000 2.368 509 S HA -0.152 4.319 4.470 0.000 0.000 0.224 509 S C 1.469 176.068 174.600 -0.001 0.000 1.029 509 S CA 1.375 59.598 58.200 0.038 0.000 0.988 509 S CB -0.166 63.056 63.200 0.038 0.000 0.838 509 S HN 0.188 nan 8.310 nan 0.000 0.462 510 D N 1.007 121.420 120.400 0.021 0.000 2.117 510 D HA -0.057 4.583 4.640 0.000 0.000 0.198 510 D C 2.006 178.340 176.300 0.057 0.000 0.982 510 D CA 0.940 54.940 54.000 -0.000 0.000 0.828 510 D CB -0.416 40.472 40.800 0.146 0.000 0.967 510 D HN 0.580 nan 8.370 nan 0.000 0.464 511 E N 0.360 120.628 120.200 0.114 0.000 2.049 511 E HA -0.164 4.186 4.350 0.000 0.000 0.198 511 E C 2.385 179.028 176.600 0.072 0.000 1.007 511 E CA 0.687 57.161 56.400 0.123 0.000 0.809 511 E CB -0.074 29.671 29.700 0.075 0.000 0.749 511 E HN 0.216 nan 8.360 nan 0.000 0.450 512 L N 0.425 121.663 121.223 0.026 0.000 2.046 512 L HA -0.210 4.131 4.340 0.000 0.000 0.208 512 L C 2.446 179.297 176.870 -0.032 0.000 1.077 512 L CA 0.846 55.689 54.840 0.005 0.000 0.747 512 L CB -0.312 41.748 42.059 0.003 0.000 0.896 512 L HN 0.190 nan 8.230 nan 0.000 0.432 513 L N -1.126 120.032 121.223 -0.107 0.000 2.201 513 L HA -0.205 4.135 4.340 0.000 0.000 0.212 513 L C 1.743 178.474 176.870 -0.232 0.000 1.105 513 L CA 1.022 55.743 54.840 -0.198 0.000 0.775 513 L CB -0.530 41.347 42.059 -0.303 0.000 0.913 513 L HN 0.358 nan 8.230 nan 0.000 0.440 514 H N -1.073 118.002 119.070 0.009 0.000 2.536 514 H HA 0.092 4.648 4.556 0.000 0.000 0.276 514 H C 1.155 176.487 175.328 0.006 0.000 1.019 514 H CA -0.078 55.974 56.048 0.007 0.000 1.159 514 H CB 0.191 29.957 29.762 0.007 0.000 1.373 514 H HN 0.269 nan 8.280 nan 0.000 0.584 515 N N -0.256 118.486 118.700 0.071 0.000 2.210 515 N HA 0.030 4.770 4.740 0.000 0.000 0.203 515 N C 0.418 175.942 175.510 0.025 0.000 1.175 515 N CA 0.086 53.165 53.050 0.048 0.000 0.894 515 N CB 1.022 39.532 38.487 0.037 0.000 1.041 515 N HN 0.007 nan 8.380 nan 0.000 0.506 516 V N 0.000 119.919 119.914 0.008 0.000 2.409 516 V HA 0.000 4.120 4.120 0.000 0.000 0.244 516 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 516 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556