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 2j8p_1_A DATA FIRST_RESID 529 DATA SEQUENCE HMTPQDHEKA ALIMQVLQLT ADQIAMLPPE QRQSILILKE QIQKSTGAP 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 529 H HA 0.000 4.585 4.556 0.047 0.000 0.296 529 H C 0.000 175.359 175.328 0.052 0.000 0.993 529 H CA 0.000 56.073 56.048 0.041 0.000 1.023 529 H CB 0.000 29.784 29.762 0.037 0.000 1.292 530 M N 4.698 124.283 119.600 -0.024 0.000 2.453 530 M HA -0.236 4.234 4.480 -0.016 0.000 0.420 530 M C -0.003 176.336 176.300 0.065 0.000 1.649 530 M CA 0.039 55.327 55.300 -0.021 0.000 0.937 530 M CB 0.224 32.745 32.600 -0.131 0.000 2.111 530 M HN 0.101 8.336 8.290 -0.093 0.000 0.497 531 T N 1.349 115.939 114.554 0.060 0.000 2.779 531 T HA -0.125 4.286 4.350 0.102 0.000 0.348 531 T C -0.251 174.520 174.700 0.119 0.000 1.090 531 T CA -0.324 61.825 62.100 0.082 0.000 1.111 531 T CB 0.072 68.968 68.868 0.047 0.000 1.026 531 T HN -0.069 8.193 8.240 0.035 0.000 0.547 532 P HA -0.050 4.472 4.420 0.169 0.000 0.231 532 P C 1.054 178.412 177.300 0.097 0.000 1.168 532 P CA 1.800 64.969 63.100 0.116 0.000 0.779 532 P CB 0.397 32.139 31.700 0.070 0.000 0.844 533 Q N -1.167 118.670 119.800 0.061 0.000 2.123 533 Q HA -0.272 4.092 4.340 0.039 0.000 0.199 533 Q C 0.690 176.705 176.000 0.025 0.000 0.966 533 Q CA 2.941 58.766 55.803 0.038 0.000 0.845 533 Q CB -0.524 28.227 28.738 0.023 0.000 0.907 533 Q HN 0.034 8.303 8.270 0.055 0.034 0.439 534 D N -3.202 117.201 120.400 0.005 0.000 2.144 534 D HA -0.183 4.431 4.640 -0.043 0.000 0.200 534 D C 2.878 179.133 176.300 -0.075 0.000 0.978 534 D CA 2.707 56.674 54.000 -0.056 0.000 0.833 534 D CB 0.331 41.062 40.800 -0.116 0.000 0.961 534 D HN -0.747 7.632 8.370 0.015 0.000 0.470 535 H N -1.136 117.925 119.070 -0.015 0.000 2.457 535 H HA -0.158 4.386 4.556 -0.021 0.000 0.294 535 H C 1.826 177.148 175.328 -0.010 0.000 1.064 535 H CA 3.258 59.296 56.048 -0.017 0.000 1.330 535 H CB 0.245 29.996 29.762 -0.020 0.000 1.395 535 H HN -0.669 7.604 8.280 0.116 0.078 0.541 536 E N -1.373 118.887 120.200 0.100 0.000 2.494 536 E HA -0.102 4.285 4.350 0.062 0.000 0.193 536 E C 0.837 177.455 176.600 0.030 0.000 1.074 536 E CA 0.441 56.875 56.400 0.057 0.000 0.867 536 E CB -0.594 29.132 29.700 0.044 0.000 0.924 536 E HN -0.509 7.755 8.360 0.091 0.151 0.502 537 K N -1.301 119.109 120.400 0.016 0.000 2.283 537 K HA -0.254 4.066 4.320 -0.000 0.000 0.202 537 K C 1.363 177.964 176.600 0.003 0.000 1.048 537 K CA 2.169 58.455 56.287 -0.002 0.000 0.948 537 K CB -0.273 32.213 32.500 -0.024 0.000 0.742 537 K HN -0.207 7.840 8.250 0.013 0.210 0.458 538 A N -2.137 120.691 122.820 0.015 0.000 1.969 538 A HA -0.211 4.113 4.320 0.008 0.000 0.218 538 A C 1.138 178.730 177.584 0.014 0.000 1.169 538 A CA 2.383 54.430 52.037 0.016 0.000 0.635 538 A CB -0.769 18.249 19.000 0.030 0.000 0.810 538 A HN -0.642 7.495 8.150 0.027 0.029 0.445 539 A N -1.437 121.393 122.820 0.017 0.000 1.940 539 A HA -0.252 4.076 4.320 0.013 0.000 0.219 539 A C 1.603 179.192 177.584 0.008 0.000 1.176 539 A CA 2.867 54.911 52.037 0.013 0.000 0.631 539 A CB -0.894 18.115 19.000 0.015 0.000 0.814 539 A HN -0.466 7.573 8.150 0.022 0.124 0.446 540 L N -3.526 117.701 121.223 0.007 0.000 2.131 540 L HA -0.171 4.171 4.340 0.004 0.000 0.210 540 L C 1.001 177.873 176.870 0.002 0.000 1.092 540 L CA 2.537 57.379 54.840 0.003 0.000 0.759 540 L CB -0.126 41.933 42.059 0.001 0.000 0.903 540 L HN -0.840 7.286 8.230 0.007 0.109 0.435 541 I N -3.556 117.016 120.570 0.003 0.000 3.860 541 I HA -0.143 4.027 4.170 0.001 0.000 0.319 541 I C 1.280 177.399 176.117 0.004 0.000 1.279 541 I CA 1.468 62.769 61.300 0.002 0.000 1.220 541 I CB 0.177 38.177 38.000 0.000 0.000 1.027 541 I HN -0.434 7.637 8.210 0.004 0.142 0.428 542 M N 3.400 123.003 119.600 0.006 0.000 2.175 542 M HA -0.494 3.990 4.480 0.006 0.000 0.264 542 M C 1.140 177.442 176.300 0.004 0.000 1.063 542 M CA 4.238 59.541 55.300 0.006 0.000 1.119 542 M CB -0.692 31.913 32.600 0.008 0.000 1.377 542 M HN 0.414 8.506 8.290 0.006 0.202 0.415 543 Q N -1.641 118.162 119.800 0.004 0.000 2.046 543 Q HA -0.275 4.067 4.340 0.003 0.000 0.200 543 Q C 2.836 178.837 176.000 0.002 0.000 0.975 543 Q CA 3.070 58.875 55.803 0.003 0.000 0.836 543 Q CB -0.351 28.388 28.738 0.003 0.000 0.896 543 Q HN -0.376 7.896 8.270 0.004 0.000 0.428 544 V N -1.446 118.469 119.914 0.002 0.000 2.548 544 V HA -0.362 3.759 4.120 0.001 0.000 0.249 544 V C 1.262 177.356 176.094 0.001 0.000 1.055 544 V CA 2.131 64.431 62.300 0.001 0.000 1.065 544 V CB -0.496 31.327 31.823 0.001 0.000 0.681 544 V HN -0.401 7.790 8.190 0.002 0.000 0.462 545 L N -1.005 120.220 121.223 0.002 0.000 1.900 545 L HA -0.318 4.023 4.340 0.002 0.000 0.230 545 L C 1.894 178.765 176.870 0.002 0.000 1.089 545 L CA 3.011 57.853 54.840 0.002 0.000 0.807 545 L CB 0.041 42.102 42.059 0.003 0.000 0.895 545 L HN 0.087 8.113 8.230 0.002 0.205 0.430 546 Q N -2.968 116.833 119.800 0.003 0.000 2.402 546 Q HA -0.020 4.321 4.340 0.002 0.000 0.231 546 Q C 0.533 176.535 176.000 0.002 0.000 0.888 546 Q CA 0.313 56.117 55.803 0.002 0.000 0.938 546 Q CB 1.524 30.264 28.738 0.002 0.000 1.086 546 Q HN -0.220 8.052 8.270 0.003 0.000 0.543 547 L N -5.539 115.685 121.223 0.002 0.000 3.859 547 L HA -0.163 4.213 4.340 0.002 -0.035 0.401 547 L C -2.191 174.680 176.870 0.002 0.000 1.186 547 L CA 0.966 55.807 54.840 0.002 0.000 0.874 547 L CB -1.701 40.359 42.059 0.002 0.000 2.070 547 L HN -0.065 8.167 8.230 0.003 0.000 0.647 548 T N -4.534 110.022 114.554 0.003 0.000 3.705 548 T HA 0.192 4.543 4.350 0.003 0.000 0.342 548 T C -0.786 173.916 174.700 0.004 0.000 1.043 548 T CA -0.912 61.190 62.100 0.003 0.000 1.071 548 T CB 1.920 70.789 68.868 0.002 0.000 1.124 548 T HN -0.749 7.493 8.240 0.003 0.000 0.467 549 A N 4.069 126.891 122.820 0.004 0.000 2.067 549 A HA -0.279 4.044 4.320 0.006 0.000 0.219 549 A C 0.771 178.357 177.584 0.004 0.000 1.158 549 A CA 2.673 54.713 52.037 0.005 0.000 0.661 549 A CB -0.364 18.639 19.000 0.005 0.000 0.801 549 A HN 0.514 8.666 8.150 0.004 0.000 0.452 550 D N -2.480 117.922 120.400 0.003 0.000 2.144 550 D HA -0.285 4.356 4.640 0.002 0.000 0.199 550 D C 1.912 178.214 176.300 0.002 0.000 0.984 550 D CA 2.920 56.922 54.000 0.002 0.000 0.834 550 D CB -0.244 40.557 40.800 0.002 0.000 0.955 550 D HN 0.272 8.615 8.370 0.003 0.028 0.465 551 Q N -1.580 118.221 119.800 0.002 0.000 2.079 551 Q HA -0.220 4.121 4.340 0.002 0.000 0.200 551 Q C 2.811 178.813 176.000 0.003 0.000 0.974 551 Q CA 2.616 58.420 55.803 0.002 0.000 0.840 551 Q CB 0.231 28.971 28.738 0.003 0.000 0.898 551 Q HN -0.694 7.481 8.270 0.003 0.097 0.430 552 I N -1.006 119.567 120.570 0.004 0.000 2.546 552 I HA -0.239 3.935 4.170 0.007 0.000 0.255 552 I C 2.012 178.132 176.117 0.005 0.000 1.163 552 I CA 2.023 63.327 61.300 0.006 0.000 1.457 552 I CB -0.809 37.196 38.000 0.009 0.000 1.092 552 I HN -0.616 7.522 8.210 0.005 0.075 0.434 553 A N 0.379 123.201 122.820 0.003 0.000 2.019 553 A HA -0.231 4.089 4.320 0.000 0.000 0.219 553 A C 0.762 178.345 177.584 -0.002 0.000 1.164 553 A CA 2.718 54.756 52.037 0.001 0.000 0.644 553 A CB -0.551 18.449 19.000 0.000 0.000 0.805 553 A HN 0.357 8.277 8.150 0.003 0.231 0.449 554 M N -3.320 116.280 119.600 -0.001 0.000 2.619 554 M HA -0.156 4.323 4.480 -0.003 0.000 0.251 554 M C -0.025 176.273 176.300 -0.002 0.000 1.106 554 M CA 0.591 55.890 55.300 -0.002 0.000 1.086 554 M CB -0.008 32.592 32.600 -0.001 0.000 1.465 554 M HN -0.729 7.430 8.290 0.001 0.132 0.506 555 L N 0.220 121.443 121.223 -0.001 0.000 2.379 555 L HA 0.325 4.665 4.340 -0.000 0.000 0.269 555 L C -1.400 175.466 176.870 -0.007 0.000 1.084 555 L CA -2.341 52.499 54.840 -0.000 0.000 0.802 555 L CB -0.528 41.535 42.059 0.006 0.000 1.175 555 L HN -0.355 7.661 8.230 0.001 0.214 0.448 556 P HA 0.369 4.770 4.420 -0.032 0.000 0.277 556 P C -1.360 175.916 177.300 -0.040 0.000 1.271 556 P CA -1.897 61.188 63.100 -0.025 0.000 0.795 556 P CB -0.589 31.099 31.700 -0.020 0.000 1.101 557 P HA -0.030 4.279 4.420 -0.185 0.000 0.219 557 P C 1.159 178.367 177.300 -0.153 0.000 1.154 557 P CA 2.431 65.385 63.100 -0.243 0.000 0.826 557 P CB 0.545 32.001 31.700 -0.406 0.000 0.795 558 E N -4.625 115.542 120.200 -0.055 0.000 2.516 558 E HA -0.162 4.297 4.350 0.181 0.000 0.199 558 E C 0.471 177.118 176.600 0.078 0.000 1.069 558 E CA 1.635 58.072 56.400 0.062 0.000 0.876 558 E CB -0.936 28.775 29.700 0.018 0.000 0.843 558 E HN 0.479 8.796 8.360 -0.072 0.000 0.530 559 Q N -3.370 116.465 119.800 0.058 0.000 2.477 559 Q HA 0.032 4.398 4.340 0.044 0.000 0.252 559 Q C 1.879 177.916 176.000 0.062 0.000 0.869 559 Q CA 0.865 56.696 55.803 0.047 0.000 0.969 559 Q CB 1.595 30.346 28.738 0.022 0.000 1.144 559 Q HN -0.692 7.393 8.270 0.034 0.205 0.577 560 R N 0.212 120.760 120.500 0.079 0.000 2.122 560 R HA -0.444 3.926 4.340 0.051 0.000 0.236 560 R C 2.528 178.884 176.300 0.094 0.000 1.129 560 R CA 4.192 60.344 56.100 0.087 0.000 0.925 560 R CB -0.422 29.940 30.300 0.103 0.000 0.850 560 R HN 0.292 8.414 8.270 0.062 0.185 0.431 561 Q N -1.820 118.075 119.800 0.158 0.000 2.234 561 Q HA -0.249 4.090 4.340 -0.002 0.000 0.206 561 Q C 2.378 178.375 176.000 -0.006 0.000 0.980 561 Q CA 3.038 58.849 55.803 0.013 0.000 0.869 561 Q CB -0.548 28.062 28.738 -0.213 0.000 0.912 561 Q HN -0.347 8.137 8.270 0.357 0.000 0.436 562 S N 0.339 116.053 115.700 0.023 0.000 2.407 562 S HA -0.332 4.136 4.470 -0.003 0.000 0.235 562 S C 1.600 176.201 174.600 0.001 0.000 1.036 562 S CA 3.494 61.699 58.200 0.009 0.000 1.013 562 S CB -0.666 62.544 63.200 0.018 0.000 0.820 562 S HN -0.663 7.526 8.310 0.058 0.156 0.476 563 I N 0.092 120.666 120.570 0.007 0.000 2.286 563 I HA -0.361 3.810 4.170 0.002 0.000 0.248 563 I C 1.659 177.772 176.117 -0.006 0.000 1.115 563 I CA 2.343 63.644 61.300 0.003 0.000 1.392 563 I CB -1.088 36.916 38.000 0.008 0.000 1.065 563 I HN -0.127 7.969 8.210 0.017 0.125 0.418 564 L N 0.864 122.079 121.223 -0.013 0.000 2.093 564 L HA -0.320 4.010 4.340 -0.017 0.000 0.208 564 L C 1.794 178.650 176.870 -0.024 0.000 1.085 564 L CA 3.421 58.247 54.840 -0.023 0.000 0.755 564 L CB -0.232 41.804 42.059 -0.038 0.000 0.904 564 L HN 0.187 8.272 8.230 -0.013 0.138 0.435 565 I N -0.734 119.821 120.570 -0.026 0.000 2.179 565 I HA -0.570 3.584 4.170 -0.027 0.000 0.242 565 I C 2.130 178.238 176.117 -0.015 0.000 1.088 565 I CA 4.160 65.446 61.300 -0.023 0.000 1.357 565 I CB -0.113 37.873 38.000 -0.023 0.000 1.051 565 I HN -0.576 7.528 8.210 -0.026 0.090 0.409 566 L N -1.390 119.827 121.223 -0.010 0.000 2.141 566 L HA -0.379 3.957 4.340 -0.007 0.000 0.209 566 L C 1.899 178.765 176.870 -0.007 0.000 1.094 566 L CA 3.670 58.506 54.840 -0.007 0.000 0.763 566 L CB -0.237 41.820 42.059 -0.004 0.000 0.908 566 L HN 0.193 8.417 8.230 -0.009 0.000 0.437 567 K N -1.173 119.222 120.400 -0.008 0.000 2.097 567 K HA -0.364 3.952 4.320 -0.006 0.000 0.206 567 K C 2.695 179.290 176.600 -0.009 0.000 1.049 567 K CA 2.969 59.252 56.287 -0.008 0.000 0.933 567 K CB -0.649 31.846 32.500 -0.008 0.000 0.717 567 K HN 0.195 8.230 8.250 -0.009 0.209 0.442 568 E N -1.347 118.846 120.200 -0.011 0.000 2.110 568 E HA -0.299 4.044 4.350 -0.011 0.000 0.193 568 E C 2.478 179.072 176.600 -0.009 0.000 0.988 568 E CA 3.367 59.760 56.400 -0.012 0.000 0.804 568 E CB -0.400 29.291 29.700 -0.015 0.000 0.745 568 E HN -0.377 7.867 8.360 -0.014 0.107 0.458 569 Q N -1.382 118.413 119.800 -0.008 0.000 2.084 569 Q HA -0.275 4.061 4.340 -0.007 0.000 0.202 569 Q C 2.947 178.944 176.000 -0.005 0.000 0.978 569 Q CA 2.860 58.659 55.803 -0.007 0.000 0.844 569 Q CB -0.217 28.518 28.738 -0.006 0.000 0.898 569 Q HN -0.727 7.426 8.270 -0.009 0.112 0.426 570 I N -0.283 120.284 120.570 -0.005 0.000 2.286 570 I HA -0.415 3.753 4.170 -0.004 0.000 0.248 570 I C 1.454 177.568 176.117 -0.004 0.000 1.115 570 I CA 2.787 64.084 61.300 -0.004 0.000 1.392 570 I CB -0.184 37.813 38.000 -0.004 0.000 1.065 570 I HN -0.531 7.587 8.210 -0.006 0.090 0.418 571 Q N -2.632 117.165 119.800 -0.005 0.000 2.170 571 Q HA -0.183 4.154 4.340 -0.005 0.000 0.203 571 Q C -0.680 175.317 176.000 -0.005 0.000 0.976 571 Q CA 0.533 56.333 55.803 -0.005 0.000 0.858 571 Q CB 0.116 28.850 28.738 -0.006 0.000 0.907 571 Q HN -0.441 7.711 8.270 -0.006 0.115 0.433 572 K N -2.849 117.548 120.400 -0.005 0.000 6.236 572 K HA -0.290 4.027 4.320 -0.005 0.000 0.607 572 K C -1.011 175.586 176.600 -0.005 0.000 1.570 572 K CA 0.509 56.793 56.287 -0.005 0.000 1.551 572 K CB -1.040 31.457 32.500 -0.004 0.000 1.812 572 K HN -0.376 7.744 8.250 -0.006 0.127 0.338 573 S N 1.983 117.680 115.700 -0.005 0.000 4.738 573 S HA 0.056 4.523 4.470 -0.005 0.000 0.176 573 S C -1.083 173.514 174.600 -0.006 0.000 1.108 573 S CA 0.448 58.645 58.200 -0.005 0.000 1.277 573 S CB 1.108 64.305 63.200 -0.006 0.000 1.680 573 S HN 0.008 8.315 8.310 -0.006 0.000 0.502 574 T N 2.608 117.158 114.554 -0.007 0.000 1.190 574 T HA -0.181 4.164 4.350 -0.008 0.000 0.698 574 T C -0.376 174.320 174.700 -0.006 0.000 0.975 574 T CA 1.895 63.991 62.100 -0.007 0.000 3.698 574 T CB -0.509 68.355 68.868 -0.006 0.000 2.099 574 T HN 0.112 8.348 8.240 -0.007 0.000 0.381 575 G N 3.000 111.795 108.800 -0.007 0.000 4.024 575 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.237 575 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.237 575 G C -1.432 173.463 174.900 -0.008 0.000 3.869 575 G CA -0.047 45.049 45.100 -0.007 0.000 0.560 575 G HN 0.066 8.351 8.290 -0.009 0.000 0.230 576 A N 1.140 123.954 122.820 -0.009 0.000 2.337 576 A HA 0.993 5.307 4.320 -0.010 0.000 0.331 576 A C -0.970 176.608 177.584 -0.009 0.000 1.137 576 A CA -1.092 50.939 52.037 -0.010 0.000 0.807 576 A CB 0.291 19.283 19.000 -0.013 0.000 1.250 576 A HN 0.263 8.407 8.150 -0.009 0.000 0.468 577 P HA 0.000 4.416 4.420 -0.006 0.000 0.216 577 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 577 P CB 0.000 31.696 31.700 -0.007 0.000 0.726