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 1rdq_1_I DATA FIRST_RESID 505 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 505 T HA 0.000 nan 4.350 nan 0.000 0.228 505 T C 0.000 174.758 174.700 0.097 0.000 1.109 505 T CA 0.000 62.153 62.100 0.088 0.000 1.349 505 T CB 0.000 68.945 68.868 0.129 0.000 0.612 506 T N 0.538 115.152 114.554 0.099 0.000 2.746 506 T HA -0.089 4.260 4.350 -0.000 0.000 0.267 506 T C 1.405 176.195 174.700 0.149 0.000 1.039 506 T CA 2.053 64.213 62.100 0.099 0.000 1.142 506 T CB -0.703 68.209 68.868 0.073 0.000 0.866 506 T HN 0.652 nan 8.240 nan 0.000 0.444 507 Y N 2.319 122.661 120.300 0.070 0.000 2.128 507 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 507 Y C 2.545 178.525 175.900 0.133 0.000 1.154 507 Y CA 1.141 59.307 58.100 0.112 0.000 1.149 507 Y CB -0.802 37.702 38.460 0.073 0.000 0.976 507 Y HN 0.177 nan 8.280 nan 0.000 0.505 508 A N 0.109 122.941 122.820 0.020 0.000 1.933 508 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 508 A C 1.911 179.434 177.584 -0.102 0.000 1.175 508 A CA 1.991 53.972 52.037 -0.094 0.000 0.628 508 A CB -0.813 18.208 19.000 0.036 0.000 0.814 508 A HN 0.583 nan 8.150 nan 0.000 0.444 509 D N -1.200 119.190 120.400 -0.017 0.000 2.144 509 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 509 D C 1.587 177.890 176.300 0.005 0.000 0.978 509 D CA 1.080 55.079 54.000 -0.002 0.000 0.833 509 D CB -0.425 40.396 40.800 0.035 0.000 0.961 509 D HN 0.463 nan 8.370 nan 0.000 0.470 510 F N 1.615 121.489 119.950 -0.126 0.000 2.102 510 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 510 F C 2.021 177.715 175.800 -0.177 0.000 1.105 510 F CA 0.946 58.870 58.000 -0.127 0.000 1.239 510 F CB -0.156 38.781 39.000 -0.105 0.000 0.991 510 F HN -0.167 nan 8.300 nan 0.000 0.474 511 I N 0.711 121.041 120.570 -0.400 0.000 2.361 511 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 511 I C 2.469 178.376 176.117 -0.349 0.000 1.133 511 I CA 1.393 62.398 61.300 -0.492 0.000 1.413 511 I CB -2.104 35.577 38.000 -0.531 0.000 1.073 511 I HN 0.265 nan 8.210 nan 0.000 0.424 512 A N 0.381 123.051 122.820 -0.250 0.000 2.238 512 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 512 A C 1.484 178.970 177.584 -0.164 0.000 1.177 512 A CA 0.423 52.359 52.037 -0.168 0.000 0.804 512 A CB -0.385 18.550 19.000 -0.108 0.000 0.823 512 A HN 0.490 nan 8.150 nan 0.000 0.482 513 S N -1.340 114.226 115.700 -0.223 0.000 2.655 513 S HA 0.454 4.924 4.470 -0.000 0.000 0.265 513 S C 1.094 175.577 174.600 -0.194 0.000 1.240 513 S CA 0.097 58.190 58.200 -0.180 0.000 0.986 513 S CB 1.192 64.296 63.200 -0.159 0.000 0.985 513 S HN 0.500 nan 8.310 nan 0.000 0.562 514 G N -0.471 108.252 108.800 -0.128 0.000 3.141 514 G HA2 0.188 4.147 3.960 -0.000 0.000 0.218 514 G HA3 0.188 4.147 3.960 -0.000 0.000 0.218 514 G C 0.633 175.471 174.900 -0.104 0.000 1.170 514 G CA -0.532 44.505 45.100 -0.106 0.000 0.769 514 G HN 0.682 nan 8.290 nan 0.000 0.546 515 R N 0.391 120.811 120.500 -0.134 0.000 2.776 515 R HA 0.142 4.481 4.340 -0.000 0.000 0.391 515 R C 1.355 177.588 176.300 -0.112 0.000 1.116 515 R CA 0.330 56.390 56.100 -0.067 0.000 1.056 515 R CB 0.350 30.664 30.300 0.023 0.000 1.369 515 R HN 0.261 nan 8.270 nan 0.000 0.590 516 T N -3.752 110.640 114.554 -0.271 0.000 3.044 516 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 516 T C 1.082 175.745 174.700 -0.063 0.000 1.081 516 T CA 0.075 61.987 62.100 -0.313 0.000 1.040 516 T CB 0.639 69.182 68.868 -0.541 0.000 0.962 516 T HN 0.218 nan 8.240 nan 0.000 0.506 517 G N 0.898 109.670 108.800 -0.047 0.000 2.537 517 G HA2 0.542 4.501 3.960 -0.000 0.000 0.297 517 G HA3 0.542 4.501 3.960 -0.000 0.000 0.297 517 G C -0.571 174.342 174.900 0.023 0.000 1.310 517 G CA -1.330 43.765 45.100 -0.007 0.000 1.027 517 G HN 0.393 nan 8.290 nan 0.000 0.505 518 R N -0.142 120.371 120.500 0.022 0.000 2.522 518 R HA 0.156 4.496 4.340 -0.000 0.000 0.284 518 R C -0.039 176.277 176.300 0.027 0.000 1.032 518 R CA 0.369 56.486 56.100 0.029 0.000 1.049 518 R CB 0.512 30.825 30.300 0.023 0.000 0.956 518 R HN 0.347 nan 8.270 nan 0.000 0.422 519 R N 1.249 121.770 120.500 0.035 0.000 2.312 519 R HA 0.171 4.511 4.340 -0.000 0.000 0.311 519 R C 0.418 176.736 176.300 0.030 0.000 1.004 519 R CA -0.237 55.883 56.100 0.033 0.000 0.902 519 R CB 1.072 31.398 30.300 0.043 0.000 1.073 519 R HN 0.758 nan 8.270 nan 0.000 0.457 520 N N 1.272 119.988 118.700 0.027 0.000 2.508 520 N HA 0.407 5.147 4.740 -0.000 0.000 0.264 520 N C 0.090 175.623 175.510 0.038 0.000 1.216 520 N CA 0.057 53.127 53.050 0.033 0.000 0.943 520 N CB 0.675 39.180 38.487 0.030 0.000 1.113 520 N HN 0.692 nan 8.380 nan 0.000 0.447 521 A N -0.056 122.798 122.820 0.056 0.000 2.366 521 A HA 0.581 4.901 4.320 -0.000 0.000 0.249 521 A C 0.432 178.060 177.584 0.072 0.000 1.084 521 A CA -0.039 52.040 52.037 0.070 0.000 0.794 521 A CB -0.368 18.688 19.000 0.093 0.000 1.034 521 A HN 1.357 nan 8.150 nan 0.000 0.491 522 I N -1.070 119.525 120.570 0.042 0.000 2.525 522 I HA 0.850 5.020 4.170 -0.000 0.000 0.301 522 I C -0.217 175.908 176.117 0.014 0.000 0.992 522 I CA -0.598 60.672 61.300 -0.049 0.000 1.162 522 I CB 1.740 39.704 38.000 -0.061 0.000 1.332 522 I HN 0.875 nan 8.210 nan 0.000 0.458 523 H N 1.207 120.279 119.070 0.004 0.000 2.981 523 H HA 0.772 5.328 4.556 0.000 0.000 0.327 523 H C -0.775 174.554 175.328 0.003 0.000 1.342 523 H CA -0.609 55.441 56.048 0.003 0.000 1.123 523 H CB 0.589 30.353 29.762 0.003 0.000 1.851 523 H HN 1.086 nan 8.280 nan 0.000 0.531 524 D N 0.000 120.493 120.400 0.155 0.000 0.000 524 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 524 D CA 0.000 54.068 54.000 0.113 0.000 0.000 524 D CB 0.000 40.922 40.800 0.203 0.000 0.000 524 D HN 0.000 nan 8.370 nan 0.000 0.000