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 3pnw_1_I DATA FIRST_RESID 554 DATA SEQUENCE KMWKPGDECF ALYWEDNKFY RAEVEALHSS GMTAVVKFID YGNYEEVLLS DATA SEQUENCE NIKPI 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 554 K HA 0.000 nan 4.320 nan 0.000 0.191 554 K C 0.000 176.590 176.600 -0.016 0.000 0.988 554 K CA 0.000 56.307 56.287 0.034 0.000 0.838 554 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 555 M N 0.287 119.788 119.600 -0.165 0.000 2.476 555 M HA 0.313 4.793 4.480 -0.000 0.000 0.262 555 M C 1.026 177.264 176.300 -0.103 0.000 1.079 555 M CA 0.579 55.776 55.300 -0.172 0.000 1.104 555 M CB -1.236 31.206 32.600 -0.263 0.000 1.409 555 M HN 0.499 nan 8.290 nan 0.000 0.467 556 W N 2.512 123.822 121.300 0.017 0.000 2.257 556 W HA 0.331 4.991 4.660 -0.000 0.000 0.337 556 W C 0.755 177.282 176.519 0.014 0.000 1.321 556 W CA 0.349 57.703 57.345 0.015 0.000 1.267 556 W CB 0.411 29.884 29.460 0.022 0.000 1.187 556 W HN 0.443 nan 8.180 nan 0.000 0.565 557 K N 1.511 122.079 120.400 0.279 0.000 2.482 557 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 557 K C -3.003 173.673 176.600 0.127 0.000 0.969 557 K CA -2.683 53.697 56.287 0.156 0.000 0.842 557 K CB 0.720 33.279 32.500 0.098 0.000 1.359 557 K HN 0.107 nan 8.250 nan 0.000 0.441 558 P HA 0.236 nan 4.420 nan 0.000 0.264 558 P C 0.872 178.202 177.300 0.049 0.000 1.193 558 P CA 1.645 64.779 63.100 0.056 0.000 0.763 558 P CB 0.436 32.164 31.700 0.047 0.000 0.810 559 G N 2.389 111.209 108.800 0.033 0.000 2.307 559 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 559 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 559 G C -0.217 174.700 174.900 0.028 0.000 1.005 559 G CA -0.496 44.619 45.100 0.024 0.000 0.634 559 G HN 0.494 nan 8.290 nan 0.000 0.496 560 D N 2.481 122.922 120.400 0.069 0.000 2.458 560 D HA 0.427 5.067 4.640 -0.000 0.000 0.243 560 D C 0.582 176.901 176.300 0.032 0.000 1.146 560 D CA 0.403 54.474 54.000 0.118 0.000 0.877 560 D CB 0.719 41.709 40.800 0.317 0.000 1.176 560 D HN 0.330 nan 8.370 nan 0.000 0.461 561 E N 0.720 120.935 120.200 0.025 0.000 2.313 561 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 561 E C 0.127 176.698 176.600 -0.049 0.000 1.038 561 E CA -0.425 55.938 56.400 -0.061 0.000 0.863 561 E CB 1.480 31.138 29.700 -0.070 0.000 1.060 561 E HN 0.649 nan 8.360 nan 0.000 0.402 562 C N -0.184 119.002 119.300 -0.191 0.000 3.272 562 C HA 0.627 5.087 4.460 -0.000 0.000 0.363 562 C C -1.385 173.421 174.990 -0.307 0.000 1.514 562 C CA -1.080 57.828 59.018 -0.184 0.000 1.185 562 C CB 0.355 27.863 27.740 -0.386 0.000 1.716 562 C HN 0.563 nan 8.230 nan 0.000 0.440 563 F N 1.903 121.851 119.950 -0.003 0.000 2.375 563 F HA 0.692 5.219 4.527 -0.000 0.000 0.361 563 F C 0.723 176.660 175.800 0.229 0.000 1.117 563 F CA 0.208 58.271 58.000 0.105 0.000 1.037 563 F CB 1.521 40.537 39.000 0.027 0.000 1.192 563 F HN 1.042 nan 8.300 nan 0.000 0.452 564 A N 3.763 126.849 122.820 0.442 0.000 2.324 564 A HA 0.676 4.996 4.320 -0.000 0.000 0.330 564 A C -1.115 176.844 177.584 0.626 0.000 1.165 564 A CA -0.769 51.517 52.037 0.415 0.000 0.813 564 A CB 0.993 19.981 19.000 -0.019 0.000 1.197 564 A HN 0.685 nan 8.150 nan 0.000 0.484 565 L N 2.551 123.951 121.223 0.296 0.000 2.500 565 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 565 L C -0.597 176.434 176.870 0.267 0.000 1.149 565 L CA 0.306 55.060 54.840 -0.143 0.000 0.897 565 L CB -0.231 41.605 42.059 -0.371 0.000 1.178 565 L HN 0.618 nan 8.230 nan 0.000 0.473 566 Y N 6.451 126.787 120.300 0.059 0.000 2.316 566 Y HA 0.161 4.711 4.550 -0.000 0.000 0.331 566 Y C 0.815 176.673 175.900 -0.070 0.000 1.083 566 Y CA -0.973 57.086 58.100 -0.068 0.000 1.206 566 Y CB 0.822 39.091 38.460 -0.318 0.000 1.195 566 Y HN 0.782 nan 8.280 nan 0.000 0.497 567 W N 4.287 125.260 121.300 -0.544 0.000 2.388 567 W HA -0.107 4.553 4.660 0.000 0.000 0.294 567 W C 0.813 177.045 176.519 -0.479 0.000 1.212 567 W CA 1.481 58.574 57.345 -0.421 0.000 1.271 567 W CB -0.450 28.833 29.460 -0.295 0.000 1.126 567 W HN 0.646 nan 8.180 nan 0.000 0.535 568 E N 1.120 120.344 120.200 -1.627 0.000 2.085 568 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 568 E C 1.564 177.891 176.600 -0.456 0.000 0.994 568 E CA 2.070 57.765 56.400 -1.174 0.000 0.801 568 E CB -0.229 28.689 29.700 -1.304 0.000 0.743 568 E HN 0.406 nan 8.360 nan 0.000 0.453 569 D N -1.771 118.430 120.400 -0.331 0.000 2.500 569 D HA -0.005 4.635 4.640 -0.000 0.000 0.217 569 D C -0.064 176.182 176.300 -0.090 0.000 1.159 569 D CA -0.139 53.790 54.000 -0.119 0.000 0.828 569 D CB -0.046 40.752 40.800 -0.003 0.000 1.039 569 D HN -0.132 nan 8.370 nan 0.000 0.512 570 N N 0.780 119.405 118.700 -0.124 0.000 2.721 570 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 570 N C -0.766 174.626 175.510 -0.197 0.000 1.072 570 N CA 0.775 53.738 53.050 -0.145 0.000 0.710 570 N CB -1.099 37.328 38.487 -0.100 0.000 0.993 570 N HN 0.540 nan 8.380 nan 0.000 0.547 571 K N -0.665 119.626 120.400 -0.182 0.000 2.238 571 K HA 0.496 4.816 4.320 -0.000 0.000 0.239 571 K C -0.075 176.289 176.600 -0.394 0.000 0.987 571 K CA -0.620 55.504 56.287 -0.272 0.000 0.857 571 K CB 0.864 33.195 32.500 -0.281 0.000 1.154 571 K HN -0.113 nan 8.250 nan 0.000 0.439 572 F N 1.101 120.903 119.950 -0.247 0.000 2.385 572 F HA 0.336 4.863 4.527 -0.000 0.000 0.336 572 F C -0.288 175.404 175.800 -0.179 0.000 1.100 572 F CA -0.032 57.934 58.000 -0.056 0.000 1.116 572 F CB 0.649 39.647 39.000 -0.003 0.000 1.166 572 F HN 0.301 nan 8.300 nan 0.000 0.511 573 Y N -0.284 120.416 120.300 0.665 0.000 2.524 573 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 573 Y C 0.332 176.443 175.900 0.352 0.000 1.005 573 Y CA -1.607 56.794 58.100 0.501 0.000 1.025 573 Y CB 1.010 39.620 38.460 0.250 0.000 1.275 573 Y HN 0.527 nan 8.280 nan 0.000 0.460 574 R N 1.160 121.757 120.500 0.161 0.000 2.483 574 R HA 0.592 4.932 4.340 -0.000 0.000 0.329 574 R C -0.391 175.855 176.300 -0.091 0.000 0.961 574 R CA 0.517 56.456 56.100 -0.269 0.000 1.041 574 R CB -1.152 28.988 30.300 -0.268 0.000 0.930 574 R HN 0.969 nan 8.270 nan 0.000 0.413 575 A N 1.447 124.118 122.820 -0.248 0.000 2.485 575 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 575 A C -0.654 176.728 177.584 -0.336 0.000 1.147 575 A CA -0.641 51.159 52.037 -0.396 0.000 0.750 575 A CB 1.525 20.017 19.000 -0.847 0.000 1.331 575 A HN 0.838 nan 8.150 nan 0.000 0.419 576 E N 0.658 120.662 120.200 -0.328 0.000 2.199 576 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 576 E C -1.302 175.162 176.600 -0.225 0.000 0.882 576 E CA -0.601 55.663 56.400 -0.228 0.000 0.759 576 E CB 1.672 31.271 29.700 -0.168 0.000 1.148 576 E HN 0.438 nan 8.360 nan 0.000 0.412 577 V N 4.926 124.729 119.914 -0.185 0.000 2.585 577 V HA -0.029 4.091 4.120 -0.000 0.000 0.296 577 V C 0.914 176.976 176.094 -0.053 0.000 1.035 577 V CA 0.489 62.703 62.300 -0.143 0.000 1.084 577 V CB 1.009 32.765 31.823 -0.112 0.000 0.953 577 V HN 0.797 nan 8.190 nan 0.000 0.483 578 E N 2.776 122.966 120.200 -0.017 0.000 2.288 578 E HA 0.402 4.752 4.350 -0.000 0.000 0.200 578 E C 0.454 177.090 176.600 0.060 0.000 0.880 578 E CA 0.871 57.303 56.400 0.054 0.000 0.971 578 E CB 0.967 30.757 29.700 0.150 0.000 0.954 578 E HN 0.758 nan 8.360 nan 0.000 0.489 579 A N 0.632 123.486 122.820 0.057 0.000 2.556 579 A HA 0.700 5.020 4.320 -0.000 0.000 0.294 579 A C -1.397 176.227 177.584 0.066 0.000 1.091 579 A CA -0.591 51.481 52.037 0.059 0.000 0.704 579 A CB 1.036 20.073 19.000 0.061 0.000 1.300 579 A HN 0.054 nan 8.150 nan 0.000 0.406 580 L N 1.772 123.040 121.223 0.075 0.000 2.334 580 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 580 L C 0.287 177.225 176.870 0.112 0.000 1.014 580 L CA -0.582 54.317 54.840 0.098 0.000 0.815 580 L CB 1.727 43.846 42.059 0.099 0.000 1.268 580 L HN 0.829 nan 8.230 nan 0.000 0.428 581 H N 0.946 120.039 119.070 0.038 0.000 2.582 581 H HA 0.068 4.624 4.556 -0.000 0.000 0.345 581 H C 0.870 176.218 175.328 0.034 0.000 1.104 581 H CA 0.300 56.367 56.048 0.032 0.000 1.390 581 H CB 1.801 31.581 29.762 0.030 0.000 1.461 581 H HN 0.842 nan 8.280 nan 0.000 0.551 582 S N 1.994 117.480 115.700 -0.357 0.000 2.440 582 S HA -0.222 4.248 4.470 -0.000 0.000 0.238 582 S C 2.123 176.694 174.600 -0.047 0.000 1.010 582 S CA 1.207 59.294 58.200 -0.188 0.000 0.972 582 S CB -0.357 62.702 63.200 -0.234 0.000 0.774 582 S HN 0.666 nan 8.310 nan 0.000 0.501 583 S N 1.290 117.041 115.700 0.085 0.000 2.423 583 S HA 0.217 4.687 4.470 -0.000 0.000 0.231 583 S C 1.863 176.547 174.600 0.141 0.000 1.014 583 S CA 0.858 59.176 58.200 0.197 0.000 0.965 583 S CB -1.338 62.078 63.200 0.360 0.000 0.785 583 S HN 1.633 nan 8.310 nan 0.000 0.495 584 G N 0.720 109.608 108.800 0.147 0.000 2.143 584 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 584 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 584 G C 0.491 175.464 174.900 0.122 0.000 0.991 584 G CA 0.678 45.849 45.100 0.119 0.000 0.689 584 G HN 0.556 nan 8.290 nan 0.000 0.522 585 M N -0.180 119.497 119.600 0.129 0.000 2.571 585 M HA 0.229 4.709 4.480 -0.000 0.000 0.259 585 M C 1.171 177.514 176.300 0.072 0.000 1.205 585 M CA 1.539 56.892 55.300 0.089 0.000 1.138 585 M CB 0.825 33.462 32.600 0.061 0.000 1.329 585 M HN 0.479 nan 8.290 nan 0.000 0.503 586 T N -1.684 112.913 114.554 0.073 0.000 2.903 586 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 586 T C -0.944 173.796 174.700 0.067 0.000 1.093 586 T CA -0.970 61.152 62.100 0.037 0.000 1.002 586 T CB 2.390 71.226 68.868 -0.053 0.000 1.127 586 T HN 0.083 nan 8.240 nan 0.000 0.488 587 A N 1.334 124.169 122.820 0.025 0.000 2.354 587 A HA 0.813 5.133 4.320 -0.000 0.000 0.321 587 A C -0.475 177.119 177.584 0.016 0.000 1.125 587 A CA -0.879 51.166 52.037 0.013 0.000 0.799 587 A CB 1.607 20.562 19.000 -0.076 0.000 1.293 587 A HN 0.893 nan 8.150 nan 0.000 0.452 588 V N 1.927 121.863 119.914 0.037 0.000 2.432 588 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 588 V C 0.083 176.182 176.094 0.008 0.000 1.043 588 V CA -0.164 62.172 62.300 0.060 0.000 0.925 588 V CB 1.045 32.934 31.823 0.110 0.000 0.985 588 V HN 0.949 nan 8.190 nan 0.000 0.466 589 V N 2.946 122.832 119.914 -0.047 0.000 2.628 589 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 589 V C -0.439 175.498 176.094 -0.263 0.000 1.045 589 V CA -1.075 61.088 62.300 -0.227 0.000 0.905 589 V CB 1.677 33.233 31.823 -0.445 0.000 0.997 589 V HN 0.826 nan 8.190 nan 0.000 0.436 590 K N 3.889 124.066 120.400 -0.371 0.000 2.263 590 K HA 0.509 4.829 4.320 -0.000 0.000 0.272 590 K C -1.239 175.100 176.600 -0.435 0.000 1.033 590 K CA -0.589 55.390 56.287 -0.514 0.000 0.884 590 K CB 0.732 32.834 32.500 -0.664 0.000 1.107 590 K HN 0.668 nan 8.250 nan 0.000 0.460 591 F N 5.146 124.959 119.950 -0.228 0.000 2.504 591 F HA 0.072 4.599 4.527 -0.000 0.000 0.369 591 F C 1.474 177.136 175.800 -0.231 0.000 1.082 591 F CA -0.502 57.375 58.000 -0.204 0.000 1.216 591 F CB 0.520 39.377 39.000 -0.240 0.000 1.108 591 F HN 0.503 nan 8.300 nan 0.000 0.554 592 I N 2.323 122.856 120.570 -0.063 0.000 2.546 592 I HA -0.185 3.985 4.170 -0.000 0.000 0.255 592 I C 1.738 177.764 176.117 -0.152 0.000 1.163 592 I CA 1.040 62.269 61.300 -0.119 0.000 1.457 592 I CB -0.753 37.174 38.000 -0.122 0.000 1.092 592 I HN 0.614 nan 8.210 nan 0.000 0.434 593 D N 0.252 120.514 120.400 -0.230 0.000 2.085 593 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 593 D C 1.655 177.664 176.300 -0.484 0.000 0.981 593 D CA 1.558 55.282 54.000 -0.459 0.000 0.834 593 D CB -0.136 40.201 40.800 -0.772 0.000 0.992 593 D HN 0.341 nan 8.370 nan 0.000 0.457 594 Y N -0.308 119.902 120.300 -0.150 0.000 2.444 594 Y HA 0.328 4.878 4.550 -0.000 0.000 0.249 594 Y C 1.671 177.515 175.900 -0.093 0.000 1.134 594 Y CA -0.061 57.957 58.100 -0.137 0.000 1.261 594 Y CB 0.609 38.946 38.460 -0.204 0.000 1.143 594 Y HN 0.076 nan 8.280 nan 0.000 0.523 595 G N 1.592 110.396 108.800 0.006 0.000 2.176 595 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 595 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 595 G C -0.199 174.669 174.900 -0.053 0.000 1.024 595 G CA 0.212 45.277 45.100 -0.057 0.000 0.755 595 G HN 0.452 nan 8.290 nan 0.000 0.507 596 N N -0.031 118.688 118.700 0.033 0.000 2.514 596 N HA 0.416 5.156 4.740 -0.000 0.000 0.277 596 N C -0.473 175.106 175.510 0.115 0.000 1.126 596 N CA -0.378 52.755 53.050 0.138 0.000 0.978 596 N CB 0.940 39.535 38.487 0.180 0.000 1.106 596 N HN 0.164 nan 8.380 nan 0.000 0.461 597 Y N 0.276 120.691 120.300 0.191 0.000 2.308 597 Y HA 0.305 4.855 4.550 0.000 0.000 0.329 597 Y C 0.570 176.614 175.900 0.241 0.000 1.111 597 Y CA -0.147 58.053 58.100 0.166 0.000 1.179 597 Y CB 1.015 39.532 38.460 0.095 0.000 1.201 597 Y HN 0.383 nan 8.280 nan 0.000 0.483 598 E N 1.647 122.072 120.200 0.375 0.000 2.356 598 E HA 0.152 4.502 4.350 -0.000 0.000 0.275 598 E C -1.409 175.327 176.600 0.227 0.000 0.904 598 E CA -0.948 55.676 56.400 0.374 0.000 0.757 598 E CB 2.501 32.591 29.700 0.651 0.000 1.232 598 E HN 0.658 nan 8.360 nan 0.000 0.442 599 E N 1.767 122.062 120.200 0.158 0.000 2.194 599 E HA 0.348 4.698 4.350 -0.000 0.000 0.284 599 E C -0.662 175.998 176.600 0.100 0.000 1.035 599 E CA -0.576 55.876 56.400 0.087 0.000 0.836 599 E CB 1.008 30.721 29.700 0.023 0.000 1.070 599 E HN 0.319 nan 8.360 nan 0.000 0.401 600 V N 2.788 122.747 119.914 0.075 0.000 2.735 600 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 600 V C -0.204 175.916 176.094 0.042 0.000 1.061 600 V CA -1.129 61.220 62.300 0.082 0.000 0.913 600 V CB 1.305 33.196 31.823 0.112 0.000 1.005 600 V HN 0.605 nan 8.190 nan 0.000 0.428 601 L N 4.253 125.508 121.223 0.052 0.000 2.525 601 L HA 0.158 4.498 4.340 -0.000 0.000 0.278 601 L C 1.628 178.540 176.870 0.071 0.000 1.218 601 L CA -0.231 54.642 54.840 0.055 0.000 0.878 601 L CB 0.144 42.241 42.059 0.062 0.000 1.127 601 L HN 0.719 nan 8.230 nan 0.000 0.492 602 L N 1.907 123.179 121.223 0.082 0.000 2.265 602 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 602 L C 2.559 179.542 176.870 0.188 0.000 1.117 602 L CA 1.331 56.243 54.840 0.119 0.000 0.782 602 L CB -0.456 41.720 42.059 0.194 0.000 0.914 602 L HN 0.948 nan 8.230 nan 0.000 0.441 603 S N -1.221 114.576 115.700 0.161 0.000 2.453 603 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 603 S C 1.438 176.162 174.600 0.207 0.000 1.005 603 S CA 0.534 58.837 58.200 0.172 0.000 0.949 603 S CB -0.258 63.020 63.200 0.130 0.000 0.774 603 S HN 0.421 nan 8.310 nan 0.000 0.510 604 N N 1.096 119.921 118.700 0.209 0.000 2.314 604 N HA 0.366 5.106 4.740 -0.000 0.000 0.200 604 N C -0.488 175.258 175.510 0.392 0.000 1.135 604 N CA 0.145 53.380 53.050 0.309 0.000 0.835 604 N CB 0.202 38.801 38.487 0.188 0.000 0.989 604 N HN 0.517 nan 8.380 nan 0.000 0.478 605 I N 0.881 121.588 120.570 0.228 0.000 2.404 605 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 605 I C -0.125 176.106 176.117 0.189 0.000 0.992 605 I CA -0.544 60.800 61.300 0.073 0.000 1.149 605 I CB 1.491 39.285 38.000 -0.345 0.000 1.315 605 I HN -0.340 nan 8.210 nan 0.000 0.446 606 K N 6.419 126.924 120.400 0.174 0.000 2.375 606 K HA 0.531 4.851 4.320 -0.000 0.000 0.249 606 K C -2.669 174.180 176.600 0.415 0.000 0.942 606 K CA -1.876 54.566 56.287 0.259 0.000 0.806 606 K CB 1.988 34.467 32.500 -0.036 0.000 1.227 606 K HN 0.164 nan 8.250 nan 0.000 0.430 607 P HA -0.029 nan 4.420 nan 0.000 0.267 607 P C -0.017 177.483 177.300 0.334 0.000 1.200 607 P CA -0.011 63.317 63.100 0.381 0.000 0.772 607 P CB 0.388 32.199 31.700 0.185 0.000 0.855 608 I N 0.000 120.726 120.570 0.260 0.000 2.984 608 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 608 I CA 0.000 61.457 61.300 0.262 0.000 1.566 608 I CB 0.000 38.036 38.000 0.060 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494