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 2bec_1_B DATA FIRST_RESID 516 DATA SEQUENCE RSINEEIHTQ FLDHLLTGIE DICGH 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 516 R HA 0.000 nan 4.340 nan 0.000 0.208 516 R C 0.000 176.300 176.300 -0.000 0.000 0.893 516 R CA 0.000 56.103 56.100 0.005 0.000 0.921 516 R CB 0.000 30.302 30.300 0.004 0.000 0.687 517 S N 1.887 117.587 115.700 0.000 0.000 2.563 517 S HA 0.047 4.517 4.470 0.000 0.000 0.269 517 S C 1.791 176.378 174.600 -0.022 0.000 1.364 517 S CA -0.517 57.678 58.200 -0.008 0.000 1.010 517 S CB 0.473 63.672 63.200 -0.003 0.000 0.877 517 S HN 0.321 nan 8.310 nan 0.000 0.549 518 I N 1.671 122.221 120.570 -0.033 0.000 2.163 518 I HA -0.186 3.984 4.170 0.000 0.000 0.243 518 I C 2.474 178.529 176.117 -0.103 0.000 1.085 518 I CA 1.251 62.519 61.300 -0.053 0.000 1.347 518 I CB -2.038 35.933 38.000 -0.050 0.000 1.044 518 I HN 0.706 nan 8.210 nan 0.000 0.408 519 N N 1.121 119.749 118.700 -0.119 0.000 2.007 519 N HA -0.233 4.507 4.740 0.000 0.000 0.197 519 N C 1.727 177.105 175.510 -0.219 0.000 1.050 519 N CA 1.684 54.586 53.050 -0.247 0.000 0.856 519 N CB -0.307 38.134 38.487 -0.076 0.000 1.050 519 N HN 0.456 nan 8.380 nan 0.000 0.423 520 E N 0.479 120.662 120.200 -0.027 0.000 2.136 520 E HA -0.271 4.079 4.350 0.000 0.000 0.202 520 E C 1.811 178.420 176.600 0.015 0.000 1.019 520 E CA 1.447 57.870 56.400 0.038 0.000 0.819 520 E CB -0.091 29.629 29.700 0.033 0.000 0.739 520 E HN 0.318 nan 8.360 nan 0.000 0.458 521 E N 0.760 120.945 120.200 -0.025 0.000 2.031 521 E HA -0.173 4.177 4.350 0.000 0.000 0.193 521 E C 1.925 178.520 176.600 -0.010 0.000 0.994 521 E CA 1.051 57.445 56.400 -0.010 0.000 0.800 521 E CB -0.139 29.551 29.700 -0.017 0.000 0.752 521 E HN 0.141 nan 8.360 nan 0.000 0.447 522 I N 1.141 121.656 120.570 -0.091 0.000 2.099 522 I HA -0.286 3.884 4.170 0.000 0.000 0.239 522 I C 2.341 178.481 176.117 0.038 0.000 1.066 522 I CA 1.708 62.959 61.300 -0.082 0.000 1.324 522 I CB -1.773 36.075 38.000 -0.254 0.000 1.037 522 I HN 0.316 nan 8.210 nan 0.000 0.401 523 H N 0.677 119.782 119.070 0.058 0.000 2.387 523 H HA -0.098 4.458 4.556 0.000 0.000 0.299 523 H C 2.338 177.751 175.328 0.142 0.000 1.099 523 H CA 1.802 57.891 56.048 0.069 0.000 1.315 523 H CB -0.928 28.830 29.762 -0.007 0.000 1.380 523 H HN 0.312 nan 8.280 nan 0.000 0.513 524 T N 1.267 115.941 114.554 0.200 0.000 2.622 524 T HA -0.176 4.174 4.350 0.000 0.000 0.266 524 T C 2.095 176.872 174.700 0.129 0.000 1.047 524 T CA 1.546 63.726 62.100 0.134 0.000 1.159 524 T CB -0.209 68.703 68.868 0.073 0.000 0.863 524 T HN 0.449 nan 8.240 nan 0.000 0.422 525 Q N -0.358 119.517 119.800 0.124 0.000 2.135 525 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 525 Q C 2.048 178.167 176.000 0.198 0.000 0.981 525 Q CA 1.454 57.318 55.803 0.103 0.000 0.856 525 Q CB -0.342 28.485 28.738 0.149 0.000 0.902 525 Q HN 0.505 nan 8.270 nan 0.000 0.425 526 F N 1.094 121.128 119.950 0.140 0.000 2.051 526 F HA -0.194 4.333 4.527 0.000 0.000 0.296 526 F C 1.815 177.686 175.800 0.120 0.000 1.122 526 F CA 1.325 59.424 58.000 0.165 0.000 1.201 526 F CB -0.193 38.908 39.000 0.169 0.000 0.978 526 F HN -0.048 nan 8.300 nan 0.000 0.472 527 L N 0.037 121.501 121.223 0.400 0.000 2.127 527 L HA -0.231 4.109 4.340 0.000 0.000 0.211 527 L C 2.171 179.078 176.870 0.061 0.000 1.089 527 L CA 1.673 56.650 54.840 0.228 0.000 0.757 527 L CB -0.885 41.287 42.059 0.188 0.000 0.899 527 L HN 0.236 nan 8.230 nan 0.000 0.434 528 D N -0.556 119.855 120.400 0.018 0.000 2.084 528 D HA -0.225 4.415 4.640 0.000 0.000 0.194 528 D C 2.184 178.405 176.300 -0.132 0.000 0.990 528 D CA 1.457 55.408 54.000 -0.082 0.000 0.826 528 D CB -0.020 40.689 40.800 -0.153 0.000 0.971 528 D HN 0.271 nan 8.370 nan 0.000 0.453 529 H N -0.543 118.482 119.070 -0.075 0.000 2.456 529 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 529 H C 2.056 177.287 175.328 -0.162 0.000 1.079 529 H CA 0.815 56.790 56.048 -0.121 0.000 1.322 529 H CB -0.183 29.479 29.762 -0.167 0.000 1.388 529 H HN 0.214 nan 8.280 nan 0.000 0.538 530 L N 0.524 121.684 121.223 -0.105 0.000 1.988 530 L HA -0.108 4.232 4.340 0.000 0.000 0.207 530 L C 2.441 179.288 176.870 -0.038 0.000 1.071 530 L CA 1.183 55.947 54.840 -0.127 0.000 0.744 530 L CB -0.997 40.983 42.059 -0.132 0.000 0.893 530 L HN 0.103 nan 8.230 nan 0.000 0.433 531 L N -0.730 120.485 121.223 -0.013 0.000 2.013 531 L HA -0.242 4.098 4.340 0.000 0.000 0.212 531 L C 2.376 179.253 176.870 0.011 0.000 1.073 531 L CA 2.559 57.401 54.840 0.003 0.000 0.753 531 L CB -1.068 40.995 42.059 0.008 0.000 0.890 531 L HN 0.394 nan 8.230 nan 0.000 0.432 532 T N -0.579 113.982 114.554 0.011 0.000 2.635 532 T HA -0.186 4.164 4.350 0.000 0.000 0.267 532 T C 1.692 176.422 174.700 0.050 0.000 1.040 532 T CA 1.534 63.657 62.100 0.038 0.000 1.156 532 T CB -1.098 67.785 68.868 0.026 0.000 0.863 532 T HN 0.623 nan 8.240 nan 0.000 0.430 533 G N 1.889 110.705 108.800 0.026 0.000 2.476 533 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 533 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 533 G C 1.487 176.393 174.900 0.010 0.000 1.164 533 G CA 0.665 45.775 45.100 0.016 0.000 0.768 533 G HN 0.371 nan 8.290 nan 0.000 0.560 534 I N 1.172 121.742 120.570 -0.000 0.000 2.127 534 I HA -0.148 4.022 4.170 0.000 0.000 0.241 534 I C 2.633 178.736 176.117 -0.023 0.000 1.075 534 I CA 1.337 62.631 61.300 -0.009 0.000 1.334 534 I CB -1.256 36.740 38.000 -0.007 0.000 1.040 534 I HN 0.353 nan 8.210 nan 0.000 0.405 535 E N 0.420 120.612 120.200 -0.013 0.000 2.160 535 E HA -0.236 4.114 4.350 0.000 0.000 0.195 535 E C 1.502 178.012 176.600 -0.150 0.000 0.991 535 E CA 1.226 57.586 56.400 -0.066 0.000 0.810 535 E CB -0.036 29.684 29.700 0.034 0.000 0.742 535 E HN 0.487 nan 8.360 nan 0.000 0.466 536 D N 0.120 120.526 120.400 0.010 0.000 2.277 536 D HA -0.075 4.565 4.640 0.000 0.000 0.208 536 D C 1.656 177.943 176.300 -0.022 0.000 0.962 536 D CA 0.495 54.526 54.000 0.051 0.000 0.865 536 D CB 0.116 40.985 40.800 0.115 0.000 0.939 536 D HN 0.159 nan 8.370 nan 0.000 0.510 537 I N 0.264 120.813 120.570 -0.034 0.000 2.617 537 I HA -0.127 4.043 4.170 0.000 0.000 0.256 537 I C 1.953 178.036 176.117 -0.057 0.000 1.167 537 I CA 0.495 61.775 61.300 -0.033 0.000 1.469 537 I CB -0.761 37.225 38.000 -0.023 0.000 1.098 537 I HN 0.079 nan 8.210 nan 0.000 0.436 538 C N 0.725 119.966 119.300 -0.097 0.000 2.495 538 C HA 0.407 4.867 4.460 0.000 0.000 0.275 538 C C 1.431 176.328 174.990 -0.155 0.000 1.392 538 C CA 0.487 59.436 59.018 -0.114 0.000 1.766 538 C CB -1.071 26.594 27.740 -0.126 0.000 1.933 538 C HN 0.696 nan 8.230 nan 0.000 0.519 539 G N 0.112 108.774 108.800 -0.229 0.000 2.716 539 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 539 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 539 G C -0.699 173.959 174.900 -0.403 0.000 1.337 539 G CA -0.681 44.288 45.100 -0.218 0.000 0.829 539 G HN 0.537 nan 8.290 nan 0.000 0.599 540 H N 0.000 119.069 119.070 -0.002 0.000 0.000 540 H HA 0.000 4.556 4.556 0.000 0.000 0.000 540 H CA 0.000 56.047 56.048 -0.002 0.000 0.000 540 H CB 0.000 29.761 29.762 -0.002 0.000 0.000 540 H HN 0.000 nan 8.280 nan 0.000 0.000