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 2jy6_1_B DATA FIRST_RESID 536 DATA SEQUENCE GSPEFQNPEV RFQQQLEQLS AMGFLNREAN LQALIATGGD INAAIERLLG DATA SEQUENCE SS 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 536 G HA2 0.000 nan 3.960 nan 0.000 0.244 536 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 536 G C 0.000 174.883 174.900 -0.028 0.000 0.946 536 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 537 S N 2.423 118.091 115.700 -0.054 0.000 2.269 537 S HA 0.483 4.894 4.470 -0.099 0.000 0.194 537 S C -2.265 172.243 174.600 -0.154 0.000 1.547 537 S CA -0.889 57.254 58.200 -0.096 0.000 1.186 537 S CB 1.160 64.316 63.200 -0.074 0.000 1.069 537 S HN 0.269 8.549 8.310 -0.049 0.000 0.473 538 P HA 0.320 4.637 4.420 -0.171 0.000 0.280 538 P C -1.491 175.550 177.300 -0.431 0.000 1.272 538 P CA -0.970 61.987 63.100 -0.238 0.000 0.819 538 P CB 1.189 32.790 31.700 -0.164 0.000 1.122 539 E N -1.516 118.486 120.200 -0.329 0.000 2.200 539 E HA 0.132 4.195 4.350 -0.479 0.000 0.283 539 E C 0.946 177.342 176.600 -0.342 0.000 1.015 539 E CA -0.545 55.640 56.400 -0.360 0.000 0.819 539 E CB 0.339 29.926 29.700 -0.189 0.000 1.081 539 E HN 0.141 8.370 8.360 -0.218 0.000 0.397 540 F N 3.877 123.720 119.950 -0.179 0.000 2.407 540 F HA -0.225 4.112 4.527 -0.317 0.000 0.299 540 F C 1.561 177.101 175.800 -0.434 0.000 1.097 540 F CA 1.780 59.547 58.000 -0.387 0.000 1.422 540 F CB -0.034 38.593 39.000 -0.622 0.000 1.067 540 F HN 0.732 8.702 8.300 -0.551 0.000 0.539 541 Q N -1.584 118.138 119.800 -0.131 0.000 2.224 541 Q HA -0.227 4.023 4.340 -0.149 0.000 0.203 541 Q C -0.030 175.913 176.000 -0.095 0.000 0.970 541 Q CA 1.421 57.154 55.803 -0.118 0.000 0.865 541 Q CB -0.418 28.276 28.738 -0.073 0.000 0.922 541 Q HN -0.119 8.049 8.270 -0.110 0.036 0.445 542 N N 0.833 119.480 118.700 -0.089 0.000 2.440 542 N HA 0.020 4.729 4.740 -0.052 0.000 0.265 542 N C -0.401 175.080 175.510 -0.048 0.000 1.239 542 N CA -0.950 52.062 53.050 -0.062 0.000 0.909 542 N CB 0.546 38.995 38.487 -0.063 0.000 1.066 542 N HN -0.821 7.363 8.380 -0.106 0.132 0.474 543 P HA -0.172 4.238 4.420 -0.017 0.000 0.228 543 P C 0.200 177.498 177.300 -0.003 0.000 1.151 543 P CA 1.698 64.789 63.100 -0.015 0.000 0.770 543 P CB 0.045 31.740 31.700 -0.008 0.000 0.786 544 E N -1.877 118.319 120.200 -0.007 0.000 2.152 544 E HA -0.259 4.095 4.350 0.007 0.000 0.192 544 E C 2.067 178.676 176.600 0.014 0.000 0.983 544 E CA 2.660 59.061 56.400 0.002 0.000 0.818 544 E CB -0.929 28.768 29.700 -0.005 0.000 0.758 544 E HN -0.469 8.037 8.360 -0.017 -0.156 0.467 545 V N 0.330 120.251 119.914 0.012 0.000 2.374 545 V HA -0.226 3.925 4.120 0.052 0.000 0.241 545 V C 0.558 176.694 176.094 0.070 0.000 1.034 545 V CA 2.310 64.637 62.300 0.045 0.000 1.037 545 V CB 0.795 32.648 31.823 0.050 0.000 0.682 545 V HN -0.464 7.593 8.190 -0.007 0.129 0.463 546 R N -4.667 115.853 120.500 0.033 0.000 3.525 546 R HA -0.436 3.901 4.340 -0.005 0.000 0.276 546 R C -1.191 175.211 176.300 0.170 0.000 1.116 546 R CA 1.324 57.455 56.100 0.052 0.000 0.745 546 R CB -2.547 27.794 30.300 0.068 0.000 1.185 546 R HN -0.413 7.853 8.270 -0.006 0.000 0.454 547 F N -6.546 113.475 119.950 0.118 0.000 2.611 547 F HA -0.614 3.991 4.527 0.129 0.000 0.542 547 F C 1.234 177.071 175.800 0.061 0.000 0.522 547 F CA 2.669 60.697 58.000 0.047 0.000 0.997 547 F CB -1.167 37.765 39.000 -0.113 0.000 1.739 547 F HN 0.183 8.494 8.300 0.044 0.015 0.263 548 Q N -5.159 114.783 119.800 0.237 0.000 2.306 548 Q HA -0.514 3.897 4.340 0.119 0.000 0.179 548 Q C -0.313 175.748 176.000 0.103 0.000 2.892 548 Q CA 3.101 58.995 55.803 0.152 0.000 0.250 548 Q CB -1.725 27.109 28.738 0.161 0.000 0.245 548 Q HN -0.145 8.100 8.270 0.212 0.152 0.415 549 Q N -3.886 115.965 119.800 0.086 0.000 2.165 549 Q HA -0.010 4.344 4.340 0.022 0.000 0.197 549 Q C 2.217 178.199 176.000 -0.030 0.000 0.952 549 Q CA 1.838 57.650 55.803 0.014 0.000 0.848 549 Q CB 0.552 29.279 28.738 -0.017 0.000 0.931 549 Q HN 0.050 8.294 8.270 0.123 0.099 0.470 550 Q N -0.091 119.666 119.800 -0.073 0.000 2.170 550 Q HA -0.265 3.975 4.340 -0.167 0.000 0.203 550 Q C 1.861 177.838 176.000 -0.037 0.000 0.976 550 Q CA 2.517 58.236 55.803 -0.139 0.000 0.858 550 Q CB -0.822 27.702 28.738 -0.356 0.000 0.907 550 Q HN -0.057 8.179 8.270 -0.057 0.000 0.433 551 L N -1.535 119.712 121.223 0.041 0.000 2.376 551 L HA -0.214 4.147 4.340 0.036 0.000 0.219 551 L C 1.118 178.006 176.870 0.030 0.000 1.133 551 L CA 2.217 57.086 54.840 0.049 0.000 0.816 551 L CB -0.378 41.730 42.059 0.082 0.000 0.933 551 L HN 0.048 8.309 8.230 0.085 0.019 0.449 552 E N -1.267 118.945 120.200 0.019 0.000 2.152 552 E HA -0.294 4.072 4.350 0.025 0.000 0.192 552 E C 2.186 178.790 176.600 0.005 0.000 0.983 552 E CA 2.960 59.369 56.400 0.015 0.000 0.818 552 E CB -0.435 29.271 29.700 0.011 0.000 0.758 552 E HN -0.315 7.864 8.360 0.015 0.190 0.467 553 Q N -0.889 118.903 119.800 -0.014 0.000 2.163 553 Q HA -0.175 4.159 4.340 -0.011 0.000 0.198 553 Q C 2.578 178.572 176.000 -0.011 0.000 0.954 553 Q CA 2.506 58.297 55.803 -0.020 0.000 0.851 553 Q CB -0.060 28.649 28.738 -0.048 0.000 0.928 553 Q HN -0.641 7.496 8.270 -0.025 0.118 0.459 554 L N -1.066 120.145 121.223 -0.020 0.000 2.046 554 L HA -0.366 3.941 4.340 -0.054 0.000 0.208 554 L C 2.660 179.566 176.870 0.059 0.000 1.077 554 L CA 2.923 57.750 54.840 -0.022 0.000 0.747 554 L CB -0.224 41.802 42.059 -0.054 0.000 0.896 554 L HN -0.429 7.785 8.230 -0.026 0.000 0.432 555 S N -1.504 114.232 115.700 0.061 0.000 2.461 555 S HA -0.102 4.442 4.470 0.123 0.000 0.228 555 S C 1.342 175.983 174.600 0.068 0.000 1.005 555 S CA 2.809 61.059 58.200 0.083 0.000 0.942 555 S CB 0.089 63.327 63.200 0.063 0.000 0.776 555 S HN -0.189 8.145 8.310 0.039 0.000 0.514 556 A N 1.225 124.074 122.820 0.048 0.000 2.206 556 A HA -0.023 4.318 4.320 0.035 0.000 0.211 556 A C 0.285 177.896 177.584 0.045 0.000 1.158 556 A CA 2.264 54.323 52.037 0.037 0.000 0.761 556 A CB -0.474 18.538 19.000 0.020 0.000 0.801 556 A HN -0.451 7.573 8.150 0.038 0.149 0.473 557 M N -2.273 117.368 119.600 0.069 0.000 2.404 557 M HA 0.109 4.625 4.480 0.060 0.000 0.271 557 M C -0.283 176.094 176.300 0.128 0.000 1.128 557 M CA -1.742 53.609 55.300 0.086 0.000 0.982 557 M CB -0.677 31.974 32.600 0.084 0.000 1.445 557 M HN -0.625 7.539 8.290 0.078 0.173 0.495 558 G N 1.932 110.801 108.800 0.115 0.000 2.587 558 G HA2 -0.340 3.654 3.960 0.057 0.000 0.274 558 G HA3 -0.340 3.648 3.960 0.047 0.000 0.274 558 G C -1.380 173.593 174.900 0.122 0.000 1.046 558 G CA 0.309 45.460 45.100 0.085 0.000 1.308 558 G HN -0.581 7.594 8.290 0.098 0.173 0.529 559 F N 1.302 121.256 119.950 0.006 0.000 2.653 559 F HA 0.167 4.698 4.527 0.007 0.000 0.327 559 F C -0.764 175.041 175.800 0.010 0.000 1.195 559 F CA -0.412 57.592 58.000 0.008 0.000 0.993 559 F CB 2.853 41.858 39.000 0.008 0.000 1.259 559 F HN -0.425 7.990 8.300 0.193 0.000 0.478 560 L N 3.264 124.519 121.223 0.053 0.000 2.492 560 L HA -0.115 4.269 4.340 0.073 0.000 0.223 560 L C -1.051 175.898 176.870 0.131 0.000 1.132 560 L CA 0.004 54.883 54.840 0.065 0.000 0.850 560 L CB 0.215 42.268 42.059 -0.010 0.000 0.966 560 L HN 0.108 8.241 8.230 -0.162 0.000 0.454 561 N N -2.413 116.450 118.700 0.271 0.000 2.508 561 N HA -0.054 4.777 4.740 0.153 0.000 0.264 561 N C -0.676 174.938 175.510 0.174 0.000 1.216 561 N CA 0.653 53.851 53.050 0.246 0.000 0.943 561 N CB 1.330 40.042 38.487 0.375 0.000 1.113 561 N HN -0.396 8.191 8.380 0.438 0.055 0.447 562 R N 0.743 121.306 120.500 0.106 0.000 2.789 562 R HA 0.094 4.480 4.340 0.076 0.000 0.166 562 R C 1.421 177.753 176.300 0.053 0.000 0.957 562 R CA 1.136 57.280 56.100 0.073 0.000 1.084 562 R CB 0.386 30.721 30.300 0.059 0.000 1.312 562 R HN 0.116 8.444 8.270 0.097 0.000 0.546 563 E N 1.165 121.392 120.200 0.046 0.000 2.031 563 E HA -0.229 4.135 4.350 0.023 0.000 0.193 563 E C 1.998 178.616 176.600 0.030 0.000 0.994 563 E CA 3.048 59.467 56.400 0.031 0.000 0.800 563 E CB -0.730 28.986 29.700 0.026 0.000 0.752 563 E HN 0.287 8.677 8.360 0.049 0.000 0.447 564 A N -2.159 120.685 122.820 0.040 0.000 1.948 564 A HA -0.322 4.014 4.320 0.027 0.000 0.220 564 A C 1.807 179.396 177.584 0.008 0.000 1.177 564 A CA 3.251 55.307 52.037 0.033 0.000 0.636 564 A CB -0.702 18.333 19.000 0.057 0.000 0.815 564 A HN -0.328 7.981 8.150 0.051 -0.129 0.449 565 N N -2.299 116.400 118.700 -0.003 0.000 2.166 565 N HA -0.290 4.380 4.740 -0.117 0.000 0.186 565 N C 1.773 177.293 175.510 0.017 0.000 1.019 565 N CA 2.950 55.971 53.050 -0.049 0.000 0.856 565 N CB -0.542 37.908 38.487 -0.062 0.000 0.993 565 N HN 0.096 8.391 8.380 0.024 0.099 0.426 566 L N -0.549 120.704 121.223 0.050 0.000 2.131 566 L HA -0.268 4.186 4.340 0.190 0.000 0.210 566 L C 1.173 178.092 176.870 0.082 0.000 1.092 566 L CA 3.256 58.149 54.840 0.087 0.000 0.759 566 L CB -0.191 41.877 42.059 0.015 0.000 0.903 566 L HN -0.470 7.663 8.230 0.036 0.119 0.435 567 Q N -0.902 118.923 119.800 0.041 0.000 2.049 567 Q HA -0.300 4.063 4.340 0.038 0.000 0.198 567 Q C 1.885 177.906 176.000 0.036 0.000 0.971 567 Q CA 3.167 58.991 55.803 0.035 0.000 0.833 567 Q CB -0.145 28.605 28.738 0.019 0.000 0.896 567 Q HN -0.690 7.480 8.270 0.028 0.118 0.434 568 A N 0.353 123.180 122.820 0.012 0.000 1.940 568 A HA -0.286 4.028 4.320 -0.010 0.000 0.219 568 A C 2.070 179.651 177.584 -0.005 0.000 1.176 568 A CA 3.255 55.284 52.037 -0.014 0.000 0.631 568 A CB -0.707 18.256 19.000 -0.063 0.000 0.814 568 A HN 0.186 8.339 8.150 0.005 0.000 0.446 569 L N -2.565 118.677 121.223 0.032 0.000 2.156 569 L HA -0.074 4.236 4.340 -0.050 0.000 0.208 569 L C 2.232 179.153 176.870 0.084 0.000 1.095 569 L CA 2.976 57.836 54.840 0.032 0.000 0.770 569 L CB -0.558 41.556 42.059 0.093 0.000 0.914 569 L HN -0.137 8.107 8.230 0.054 0.018 0.439 570 I N -0.783 119.876 120.570 0.148 0.000 2.333 570 I HA -0.317 3.961 4.170 0.179 0.000 0.246 570 I C 1.529 177.682 176.117 0.060 0.000 1.106 570 I CA 1.899 63.279 61.300 0.133 0.000 1.411 570 I CB -1.180 36.888 38.000 0.113 0.000 1.082 570 I HN -0.793 7.371 8.210 0.141 0.132 0.420 571 A N -1.527 121.315 122.820 0.037 0.000 1.972 571 A HA -0.182 4.149 4.320 0.019 0.000 0.219 571 A C 1.747 179.333 177.584 0.003 0.000 1.169 571 A CA 2.797 54.843 52.037 0.016 0.000 0.635 571 A CB 0.106 19.111 19.000 0.009 0.000 0.810 571 A HN 0.243 8.417 8.150 0.041 0.000 0.446 572 T N -5.184 109.365 114.554 -0.008 0.000 3.010 572 T HA -0.035 4.303 4.350 -0.021 0.000 0.252 572 T C 1.447 176.128 174.700 -0.032 0.000 1.047 572 T CA 0.396 62.480 62.100 -0.026 0.000 1.140 572 T CB 1.444 70.284 68.868 -0.046 0.000 0.885 572 T HN -0.546 7.668 8.240 -0.004 0.023 0.464 573 G N 1.954 110.734 108.800 -0.033 0.000 2.142 573 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.225 573 G HA3 -0.271 3.671 3.960 -0.029 0.000 0.225 573 G C -0.128 174.709 174.900 -0.105 0.000 1.015 573 G CA -0.160 44.914 45.100 -0.044 0.000 0.716 573 G HN 0.045 8.210 8.290 -0.022 0.112 0.508 574 G N -2.597 106.111 108.800 -0.154 0.000 2.336 574 G HA2 -0.380 3.396 3.960 -0.307 0.000 0.194 574 G HA3 -0.380 3.468 3.960 -0.186 0.000 0.194 574 G C -0.948 173.860 174.900 -0.152 0.000 0.999 574 G CA 0.056 45.033 45.100 -0.205 0.000 0.669 574 G HN -0.513 7.696 8.290 -0.135 0.000 0.482 575 D N 2.674 123.009 120.400 -0.108 0.000 2.455 575 D HA 0.100 4.690 4.640 -0.083 0.000 0.234 575 D C 0.637 176.882 176.300 -0.091 0.000 1.224 575 D CA -0.347 53.602 54.000 -0.085 0.000 0.999 575 D CB -0.996 39.768 40.800 -0.060 0.000 1.072 575 D HN -0.207 8.046 8.370 -0.095 0.060 0.514 576 I N 4.524 125.031 120.570 -0.105 0.000 2.163 576 I HA -0.558 3.538 4.170 -0.124 0.000 0.243 576 I C 1.273 177.337 176.117 -0.089 0.000 1.085 576 I CA 3.594 64.829 61.300 -0.109 0.000 1.347 576 I CB -0.088 37.846 38.000 -0.110 0.000 1.044 576 I HN -0.295 7.830 8.210 -0.109 0.019 0.408 577 N N -0.284 118.377 118.700 -0.066 0.000 2.069 577 N HA -0.360 4.353 4.740 -0.045 0.000 0.191 577 N C 1.927 177.411 175.510 -0.044 0.000 1.031 577 N CA 3.695 56.717 53.050 -0.047 0.000 0.852 577 N CB -0.328 38.138 38.487 -0.034 0.000 1.018 577 N HN -0.047 8.295 8.380 -0.064 0.000 0.423 578 A N -0.854 121.940 122.820 -0.044 0.000 1.969 578 A HA -0.177 4.128 4.320 -0.026 0.000 0.218 578 A C 1.623 179.182 177.584 -0.043 0.000 1.169 578 A CA 2.702 54.718 52.037 -0.036 0.000 0.635 578 A CB -0.780 18.200 19.000 -0.033 0.000 0.810 578 A HN -0.463 7.886 8.150 -0.048 -0.228 0.445 579 A N -0.188 122.594 122.820 -0.063 0.000 1.841 579 A HA -0.311 3.975 4.320 -0.058 0.000 0.214 579 A C 1.865 179.389 177.584 -0.100 0.000 1.195 579 A CA 2.849 54.839 52.037 -0.078 0.000 0.611 579 A CB -0.459 18.482 19.000 -0.098 0.000 0.835 579 A HN -0.367 7.624 8.150 -0.069 0.117 0.443 580 I N -1.555 118.935 120.570 -0.133 0.000 2.264 580 I HA -0.671 3.318 4.170 -0.303 0.000 0.248 580 I C 2.120 178.215 176.117 -0.038 0.000 1.111 580 I CA 4.396 65.597 61.300 -0.165 0.000 1.382 580 I CB -0.398 37.511 38.000 -0.151 0.000 1.060 580 I HN 0.205 8.340 8.210 -0.126 0.000 0.418 581 E N -0.897 119.294 120.200 -0.016 0.000 2.033 581 E HA -0.464 3.906 4.350 0.033 0.000 0.199 581 E C 2.477 179.089 176.600 0.020 0.000 1.011 581 E CA 3.357 59.764 56.400 0.013 0.000 0.815 581 E CB -0.427 29.274 29.700 0.002 0.000 0.755 581 E HN -0.232 8.097 8.360 -0.033 0.011 0.451 582 R N -1.137 119.364 120.500 0.003 0.000 2.090 582 R HA -0.220 4.130 4.340 0.016 0.000 0.228 582 R C 2.314 178.626 176.300 0.019 0.000 1.110 582 R CA 2.669 58.774 56.100 0.009 0.000 0.973 582 R CB 0.048 30.348 30.300 -0.001 0.000 0.869 582 R HN -0.825 7.439 8.270 -0.011 0.000 0.440 583 L N -0.218 121.005 121.223 0.000 0.000 2.042 583 L HA -0.260 4.088 4.340 0.013 0.000 0.210 583 L C 1.297 178.235 176.870 0.112 0.000 1.076 583 L CA 3.130 57.975 54.840 0.009 0.000 0.749 583 L CB -0.093 41.899 42.059 -0.112 0.000 0.893 583 L HN 0.206 8.246 8.230 -0.027 0.174 0.432 584 L N -7.068 114.257 121.223 0.171 0.000 2.275 584 L HA -0.078 4.475 4.340 0.357 0.000 0.215 584 L C 1.248 178.191 176.870 0.122 0.000 1.119 584 L CA 2.113 57.100 54.840 0.245 0.000 0.790 584 L CB -0.343 41.872 42.059 0.260 0.000 0.919 584 L HN -0.247 8.054 8.230 0.118 0.000 0.443 585 G N -2.128 106.721 108.800 0.081 0.000 2.417 585 G HA2 -0.135 3.853 3.960 0.048 0.000 0.212 585 G HA3 -0.135 3.849 3.960 0.041 0.000 0.212 585 G C 0.254 175.181 174.900 0.046 0.000 1.187 585 G CA 1.257 46.388 45.100 0.052 0.000 0.804 585 G HN -0.535 7.648 8.290 0.076 0.153 0.534 586 S N -0.872 114.856 115.700 0.046 0.000 4.659 586 S HA 0.201 4.695 4.470 0.041 0.000 0.164 586 S C -1.458 173.166 174.600 0.039 0.000 1.222 586 S CA 0.141 58.364 58.200 0.039 0.000 1.108 586 S CB 1.275 64.490 63.200 0.026 0.000 2.063 586 S HN 0.227 8.565 8.310 0.046 0.000 0.747 587 S N 0.000 115.716 115.700 0.027 0.000 2.498 587 S HA 0.000 4.483 4.470 0.021 0.000 0.327 587 S CA 0.000 58.213 58.200 0.022 0.000 1.107 587 S CB 0.000 63.214 63.200 0.024 0.000 0.593 587 S HN 0.000 8.324 8.310 0.023 0.000 0.517