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 2ibf_1_B DATA FIRST_RESID 563 DATA SEQUENCE NHAIYEKAKE VSSALSKVLS KIDDT 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 563 N HA 0.000 nan 4.740 nan 0.000 0.220 563 N C 0.000 175.460 175.510 -0.083 0.000 1.280 563 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 563 N CB 0.000 38.516 38.487 0.049 0.000 1.341 564 H N 0.502 119.640 119.070 0.114 0.000 2.566 564 H HA 0.415 4.971 4.556 -0.000 0.000 0.280 564 H C 1.141 176.569 175.328 0.166 0.000 1.042 564 H CA 0.778 56.926 56.048 0.167 0.000 1.168 564 H CB 0.393 30.201 29.762 0.075 0.000 1.340 564 H HN 0.344 nan 8.280 nan 0.000 0.597 565 A N -0.189 122.711 122.820 0.135 0.000 1.993 565 A HA 0.066 4.386 4.320 -0.000 0.000 0.207 565 A C 2.010 179.627 177.584 0.054 0.000 1.224 565 A CA -0.019 52.075 52.037 0.094 0.000 0.749 565 A CB -0.212 18.823 19.000 0.058 0.000 0.884 565 A HN 0.390 nan 8.150 nan 0.000 0.467 566 I N -0.861 119.702 120.570 -0.012 0.000 2.290 566 I HA -0.369 3.801 4.170 -0.000 0.000 0.253 566 I C 2.117 178.152 176.117 -0.137 0.000 1.112 566 I CA 1.706 62.939 61.300 -0.112 0.000 1.377 566 I CB -0.092 37.777 38.000 -0.218 0.000 1.060 566 I HN 0.511 nan 8.210 nan 0.000 0.428 567 Y N -0.187 120.088 120.300 -0.041 0.000 2.373 567 Y HA -0.182 4.368 4.550 -0.000 0.000 0.293 567 Y C 2.472 178.370 175.900 -0.003 0.000 1.129 567 Y CA 0.914 59.002 58.100 -0.019 0.000 1.226 567 Y CB -0.197 38.260 38.460 -0.005 0.000 1.000 567 Y HN 0.117 nan 8.280 nan 0.000 0.549 568 E N 0.778 121.065 120.200 0.145 0.000 2.006 568 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 568 E C 1.998 178.626 176.600 0.047 0.000 0.993 568 E CA 1.259 57.711 56.400 0.087 0.000 0.808 568 E CB -0.152 29.590 29.700 0.070 0.000 0.764 568 E HN 0.279 nan 8.360 nan 0.000 0.449 569 K N 0.391 120.804 120.400 0.022 0.000 2.152 569 K HA -0.055 4.264 4.320 -0.000 0.000 0.206 569 K C 2.026 178.622 176.600 -0.006 0.000 1.048 569 K CA 1.092 57.381 56.287 0.002 0.000 0.933 569 K CB -0.326 32.166 32.500 -0.013 0.000 0.721 569 K HN 0.102 nan 8.250 nan 0.000 0.447 570 A N 1.813 124.623 122.820 -0.016 0.000 1.969 570 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 570 A C 2.121 179.709 177.584 0.008 0.000 1.169 570 A CA 1.475 53.497 52.037 -0.025 0.000 0.635 570 A CB -0.243 18.716 19.000 -0.068 0.000 0.810 570 A HN 0.212 nan 8.150 nan 0.000 0.445 571 K N -0.103 120.317 120.400 0.032 0.000 2.228 571 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 571 K C 1.873 178.486 176.600 0.022 0.000 1.051 571 K CA 1.227 57.536 56.287 0.036 0.000 0.960 571 K CB 0.028 32.558 32.500 0.050 0.000 0.743 571 K HN 0.626 nan 8.250 nan 0.000 0.458 572 E N 0.177 120.386 120.200 0.016 0.000 2.107 572 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 572 E C 2.074 178.677 176.600 0.005 0.000 0.982 572 E CA 1.502 57.908 56.400 0.010 0.000 0.809 572 E CB -0.214 29.492 29.700 0.009 0.000 0.756 572 E HN 0.277 nan 8.360 nan 0.000 0.459 573 V N 0.327 120.241 119.914 0.000 0.000 2.719 573 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 573 V C 2.423 178.516 176.094 -0.001 0.000 1.065 573 V CA 2.001 64.299 62.300 -0.004 0.000 1.086 573 V CB 0.085 31.902 31.823 -0.011 0.000 0.700 573 V HN 0.213 nan 8.190 nan 0.000 0.467 574 S N -0.435 115.266 115.700 0.002 0.000 2.428 574 S HA -0.131 4.338 4.470 -0.000 0.000 0.230 574 S C 2.125 176.729 174.600 0.007 0.000 1.014 574 S CA 1.812 60.015 58.200 0.006 0.000 0.957 574 S CB -0.377 62.830 63.200 0.012 0.000 0.784 574 S HN 0.697 nan 8.310 nan 0.000 0.499 575 S N 0.326 116.030 115.700 0.008 0.000 2.388 575 S HA 0.308 4.778 4.470 -0.000 0.000 0.223 575 S C 2.138 176.741 174.600 0.005 0.000 1.034 575 S CA 0.810 59.015 58.200 0.008 0.000 0.963 575 S CB -0.643 62.563 63.200 0.010 0.000 0.827 575 S HN 0.718 nan 8.310 nan 0.000 0.481 576 A N 1.837 124.659 122.820 0.004 0.000 1.865 576 A HA -0.014 4.305 4.320 -0.000 0.000 0.217 576 A C 2.145 179.730 177.584 0.001 0.000 1.191 576 A CA 1.370 53.408 52.037 0.002 0.000 0.623 576 A CB -1.042 17.959 19.000 0.001 0.000 0.826 576 A HN 0.542 nan 8.150 nan 0.000 0.444 577 L N -0.513 120.710 121.223 0.001 0.000 2.127 577 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 577 L C 2.754 179.625 176.870 0.001 0.000 1.089 577 L CA 1.840 56.680 54.840 0.000 0.000 0.757 577 L CB -0.286 41.773 42.059 -0.001 0.000 0.899 577 L HN 0.492 nan 8.230 nan 0.000 0.434 578 S N -0.448 115.254 115.700 0.003 0.000 2.345 578 S HA -0.157 4.313 4.470 -0.000 0.000 0.220 578 S C 1.880 176.482 174.600 0.003 0.000 1.031 578 S CA 1.128 59.331 58.200 0.004 0.000 0.996 578 S CB 0.054 63.257 63.200 0.005 0.000 0.882 578 S HN 0.395 nan 8.310 nan 0.000 0.445 579 K N 0.823 121.225 120.400 0.003 0.000 2.044 579 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 579 K C 2.095 178.696 176.600 0.002 0.000 1.049 579 K CA 1.261 57.550 56.287 0.003 0.000 0.927 579 K CB -1.077 31.424 32.500 0.003 0.000 0.713 579 K HN 0.293 nan 8.250 nan 0.000 0.443 580 V N 1.818 121.733 119.914 0.001 0.000 2.287 580 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 580 V C 2.431 178.525 176.094 0.001 0.000 1.053 580 V CA 1.476 63.777 62.300 0.001 0.000 1.027 580 V CB -0.398 31.425 31.823 0.000 0.000 0.646 580 V HN 0.131 nan 8.190 nan 0.000 0.447 581 L N 0.823 122.046 121.223 0.001 0.000 2.046 581 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 581 L C 2.627 179.497 176.870 0.001 0.000 1.077 581 L CA 2.422 57.263 54.840 0.001 0.000 0.747 581 L CB -0.916 41.144 42.059 0.001 0.000 0.896 581 L HN 0.568 nan 8.230 nan 0.000 0.432 582 S N -2.120 113.581 115.700 0.002 0.000 2.561 582 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 582 S C 1.814 176.415 174.600 0.002 0.000 0.977 582 S CA 0.388 58.589 58.200 0.002 0.000 0.926 582 S CB -0.290 62.911 63.200 0.002 0.000 0.769 582 S HN 0.284 nan 8.310 nan 0.000 0.533 583 K N 1.000 121.401 120.400 0.001 0.000 2.444 583 K HA 0.369 4.689 4.320 -0.000 0.000 0.193 583 K C 0.914 177.515 176.600 0.001 0.000 1.024 583 K CA 0.343 56.631 56.287 0.001 0.000 1.077 583 K CB -0.022 32.478 32.500 0.001 0.000 0.833 583 K HN 0.567 nan 8.250 nan 0.000 0.517 584 I N -0.950 119.620 120.570 0.001 0.000 4.240 584 I HA 0.145 4.315 4.170 -0.000 0.000 0.331 584 I C -0.142 175.975 176.117 0.001 0.000 1.381 584 I CA -0.363 60.937 61.300 0.001 0.000 1.136 584 I CB 0.085 38.085 38.000 0.000 0.000 1.137 584 I HN 0.038 nan 8.210 nan 0.000 0.411 585 D N 1.643 122.043 120.400 0.001 0.000 2.198 585 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 585 D C -0.233 176.068 176.300 0.001 0.000 1.079 585 D CA -0.104 53.896 54.000 0.001 0.000 0.854 585 D CB 1.382 42.183 40.800 0.001 0.000 1.148 585 D HN 0.267 nan 8.370 nan 0.000 0.456 586 D N 1.171 121.572 120.400 0.001 0.000 2.020 586 D HA 0.157 4.797 4.640 -0.000 0.000 0.321 586 D C -0.148 176.152 176.300 0.001 0.000 1.334 586 D CA -0.099 53.901 54.000 0.001 0.000 1.243 586 D CB 0.476 41.276 40.800 0.001 0.000 2.339 586 D HN 0.438 nan 8.370 nan 0.000 0.357 587 T N 0.000 114.555 114.554 0.001 0.000 0.000 587 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 587 T CA 0.000 62.100 62.100 0.001 0.000 0.000 587 T CB 0.000 68.868 68.868 0.001 0.000 0.000 587 T HN 0.000 nan 8.240 nan 0.000 0.000