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 2kes_1_A DATA FIRST_RESID 510 DATA SEQUENCE GSVETCMSLA SQVVKLTKQL KEQTVERVTL QNQLQQFLEA QKSEGKSL 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 510 G HA2 0.000 nan 3.960 nan 0.000 0.244 510 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 510 G C 0.000 174.900 174.900 0.000 0.000 0.946 510 G CA 0.000 45.100 45.100 0.000 0.000 0.502 511 S N -2.120 113.580 115.700 0.000 0.000 2.156 511 S HA -0.441 4.068 4.470 0.000 -0.039 0.234 511 S C 0.900 175.500 174.600 0.000 0.000 1.141 511 S CA 1.503 59.703 58.200 0.000 0.000 1.592 511 S CB -0.568 62.632 63.200 0.000 0.000 2.054 511 S HN 0.322 8.683 8.310 0.000 -0.051 0.586 512 V N 1.552 121.466 119.914 0.000 0.000 2.332 512 V HA -0.324 3.796 4.120 0.000 0.000 0.248 512 V C 0.455 176.549 176.094 0.000 0.000 1.055 512 V CA 3.821 66.121 62.300 0.000 0.000 1.038 512 V CB -0.326 31.497 31.823 0.000 0.000 0.651 512 V HN -0.455 7.589 8.190 0.000 0.146 0.450 513 E N -3.652 116.548 120.200 0.000 0.000 2.110 513 E HA -0.267 4.083 4.350 0.000 0.000 0.193 513 E C 1.770 178.370 176.600 0.000 0.000 0.988 513 E CA 3.313 59.713 56.400 0.000 0.000 0.804 513 E CB -2.175 27.525 29.700 0.000 0.000 0.745 513 E HN 0.452 8.812 8.360 0.000 0.000 0.458 514 T N 2.419 116.973 114.554 0.000 0.000 2.770 514 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 514 T C 1.645 176.345 174.700 0.000 0.000 1.039 514 T CA 3.846 65.945 62.100 0.000 0.000 1.142 514 T CB -0.411 68.457 68.868 0.000 0.000 0.868 514 T HN -0.283 7.947 8.240 0.000 0.011 0.435 515 C N 2.206 121.506 119.300 0.000 0.000 2.435 515 C HA -0.318 4.142 4.460 0.000 0.000 0.279 515 C C 1.500 176.490 174.990 0.000 0.000 1.321 515 C CA 3.595 62.613 59.018 0.000 0.000 1.752 515 C CB -0.302 27.438 27.740 0.000 0.000 1.959 515 C HN 0.481 8.604 8.230 0.000 0.107 0.500 516 M N 0.736 120.336 119.600 0.000 0.000 2.202 516 M HA -0.425 4.055 4.480 0.000 0.000 0.262 516 M C 1.071 177.371 176.300 0.000 0.000 1.063 516 M CA 4.394 59.694 55.300 0.000 0.000 1.097 516 M CB -0.070 32.530 32.600 0.000 0.000 1.382 516 M HN 0.686 8.867 8.290 0.000 0.109 0.413 517 S N 0.271 115.971 115.700 -0.000 0.000 2.355 517 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 517 S C 2.319 176.919 174.600 -0.000 0.000 1.031 517 S CA 3.303 61.503 58.200 -0.000 0.000 0.993 517 S CB -0.196 63.004 63.200 -0.000 0.000 0.859 517 S HN -0.670 7.532 8.310 -0.000 0.108 0.453 518 L N -1.278 119.945 121.223 -0.000 0.000 2.056 518 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 518 L C 1.764 178.634 176.870 0.000 0.000 1.078 518 L CA 3.153 57.993 54.840 -0.000 0.000 0.749 518 L CB -1.394 40.665 42.059 0.000 0.000 0.901 518 L HN -0.751 7.479 8.230 -0.000 0.000 0.433 519 A N -1.005 121.815 122.820 0.000 0.000 1.902 519 A HA -0.365 3.955 4.320 0.000 0.000 0.217 519 A C 2.033 179.617 177.584 0.000 0.000 1.181 519 A CA 3.360 55.397 52.037 0.000 0.000 0.623 519 A CB -0.597 18.403 19.000 0.000 0.000 0.818 519 A HN 0.703 8.740 8.150 0.000 0.112 0.443 520 S N -1.309 114.391 115.700 0.000 0.000 2.383 520 S HA -0.397 4.073 4.470 0.000 0.000 0.227 520 S C 2.290 176.890 174.600 -0.000 0.000 1.026 520 S CA 3.738 61.938 58.200 -0.000 0.000 0.981 520 S CB -0.496 62.704 63.200 -0.000 0.000 0.818 520 S HN -0.177 8.133 8.310 -0.000 0.000 0.472 521 Q N 2.606 122.406 119.800 -0.000 0.000 2.084 521 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 521 Q C 2.586 178.586 176.000 -0.000 0.000 0.978 521 Q CA 2.890 58.693 55.803 -0.000 0.000 0.844 521 Q CB -0.020 28.718 28.738 -0.000 0.000 0.898 521 Q HN -0.663 7.607 8.270 -0.000 0.000 0.426 522 V N 0.338 120.252 119.914 -0.000 0.000 2.392 522 V HA -0.454 3.666 4.120 -0.000 0.000 0.249 522 V C 1.861 177.955 176.094 0.000 0.000 1.059 522 V CA 4.389 66.689 62.300 0.000 0.000 1.051 522 V CB -0.645 31.178 31.823 0.000 0.000 0.658 522 V HN -0.207 7.983 8.190 -0.000 0.000 0.455 523 V N 0.749 120.663 119.914 0.000 0.000 2.407 523 V HA -0.553 3.567 4.120 0.000 0.000 0.248 523 V C 1.857 177.951 176.094 -0.000 0.000 1.055 523 V CA 4.819 67.119 62.300 0.000 0.000 1.049 523 V CB -0.452 31.371 31.823 0.000 0.000 0.662 523 V HN 0.319 8.305 8.190 0.000 0.204 0.455 524 K N 0.015 120.415 120.400 -0.000 0.000 2.026 524 K HA -0.300 4.020 4.320 -0.000 0.000 0.208 524 K C 2.543 179.143 176.600 -0.000 0.000 1.048 524 K CA 3.189 59.476 56.287 -0.000 0.000 0.929 524 K CB -0.547 31.953 32.500 -0.000 0.000 0.713 524 K HN -0.209 7.953 8.250 -0.000 0.087 0.439 525 L N -1.365 119.858 121.223 -0.000 0.000 2.027 525 L HA -0.285 4.054 4.340 -0.000 0.000 0.206 525 L C 2.142 179.012 176.870 -0.000 0.000 1.074 525 L CA 3.623 58.462 54.840 -0.000 0.000 0.745 525 L CB -0.425 41.634 42.059 -0.000 0.000 0.898 525 L HN -0.374 7.782 8.230 -0.000 0.074 0.433 526 T N -0.779 113.775 114.554 0.000 0.000 2.867 526 T HA -0.401 3.949 4.350 0.000 0.000 0.268 526 T C 1.834 176.534 174.700 0.000 0.000 1.057 526 T CA 4.465 66.565 62.100 0.000 0.000 1.136 526 T CB -0.156 68.712 68.868 0.000 0.000 0.874 526 T HN 0.264 8.504 8.240 0.000 0.000 0.466 527 K N 1.231 121.631 120.400 0.000 0.000 2.026 527 K HA -0.303 4.017 4.320 0.000 0.000 0.208 527 K C 2.206 178.806 176.600 -0.000 0.000 1.048 527 K CA 2.862 59.150 56.287 -0.000 0.000 0.929 527 K CB -0.520 31.980 32.500 -0.000 0.000 0.713 527 K HN 0.002 8.135 8.250 -0.000 0.117 0.439 528 Q N -0.753 119.047 119.800 -0.000 0.000 2.124 528 Q HA -0.260 4.233 4.340 -0.001 -0.153 0.202 528 Q C 2.803 178.802 176.000 -0.001 0.000 0.977 528 Q CA 3.011 58.813 55.803 -0.001 0.000 0.850 528 Q CB 0.104 28.842 28.738 -0.001 0.000 0.901 528 Q HN -0.394 7.875 8.270 -0.000 0.000 0.429 529 L N -0.325 120.897 121.223 -0.000 0.000 2.017 529 L HA -0.426 3.913 4.340 -0.000 0.000 0.208 529 L C 2.247 179.117 176.870 0.000 0.000 1.073 529 L CA 3.399 58.239 54.840 -0.000 0.000 0.745 529 L CB -0.643 41.416 42.059 0.000 0.000 0.894 529 L HN 0.449 8.678 8.230 -0.000 0.000 0.432 530 K N -1.117 119.283 120.400 0.000 0.000 2.057 530 K HA -0.326 3.995 4.320 0.001 0.000 0.207 530 K C 2.547 179.148 176.600 0.000 0.000 1.049 530 K CA 2.833 59.120 56.287 0.001 0.000 0.931 530 K CB -0.775 31.726 32.500 0.001 0.000 0.714 530 K HN 0.102 8.352 8.250 0.000 0.000 0.440 531 E N -0.185 120.015 120.200 -0.000 0.000 2.077 531 E HA -0.390 3.960 4.350 -0.000 0.000 0.193 531 E C 2.292 178.892 176.600 -0.001 0.000 0.989 531 E CA 3.294 59.694 56.400 -0.000 0.000 0.800 531 E CB -0.318 29.382 29.700 -0.001 0.000 0.746 531 E HN 0.131 8.422 8.360 -0.000 0.069 0.452 532 Q N -0.894 118.906 119.800 -0.001 0.000 2.124 532 Q HA -0.306 4.033 4.340 -0.002 0.000 0.202 532 Q C 2.376 178.376 176.000 -0.001 0.000 0.977 532 Q CA 3.126 58.928 55.803 -0.001 0.000 0.850 532 Q CB -0.077 28.660 28.738 -0.001 0.000 0.901 532 Q HN 0.184 8.453 8.270 -0.001 0.000 0.429 533 T N 2.626 117.180 114.554 0.000 0.000 2.770 533 T HA -0.287 4.064 4.350 0.001 0.000 0.263 533 T C 1.886 176.587 174.700 0.002 0.000 1.039 533 T CA 4.651 66.752 62.100 0.001 0.000 1.142 533 T CB -0.222 68.647 68.868 0.002 0.000 0.868 533 T HN -0.239 7.903 8.240 0.000 0.098 0.435 534 V N -0.876 119.039 119.914 0.001 0.000 2.407 534 V HA -0.506 3.616 4.120 0.003 0.000 0.248 534 V C 1.340 177.435 176.094 0.002 0.000 1.055 534 V CA 4.444 66.746 62.300 0.002 0.000 1.049 534 V CB -0.792 31.032 31.823 0.002 0.000 0.662 534 V HN 0.472 8.552 8.190 0.001 0.111 0.455 535 E N -0.379 119.822 120.200 0.000 0.000 2.107 535 E HA -0.331 4.018 4.350 -0.000 0.000 0.191 535 E C 2.159 178.758 176.600 -0.001 0.000 0.982 535 E CA 2.745 59.145 56.400 -0.001 0.000 0.809 535 E CB -0.691 29.008 29.700 -0.003 0.000 0.756 535 E HN -0.177 8.183 8.360 -0.000 0.000 0.459 536 R N 0.624 121.123 120.500 -0.001 0.000 2.075 536 R HA -0.195 4.143 4.340 -0.003 0.000 0.232 536 R C 2.355 178.657 176.300 0.003 0.000 1.126 536 R CA 2.815 58.915 56.100 -0.000 0.000 0.963 536 R CB 0.122 30.422 30.300 -0.000 0.000 0.858 536 R HN -0.375 7.820 8.270 -0.000 0.075 0.435 537 V N -3.562 116.354 119.914 0.005 0.000 2.427 537 V HA -0.321 3.805 4.120 0.010 0.000 0.248 537 V C 1.998 178.098 176.094 0.010 0.000 1.051 537 V CA 4.040 66.345 62.300 0.008 0.000 1.048 537 V CB -0.483 31.344 31.823 0.007 0.000 0.666 537 V HN 0.586 8.665 8.190 0.004 0.113 0.456 538 T N 2.736 117.294 114.554 0.007 0.000 2.821 538 T HA -0.347 4.009 4.350 0.011 0.000 0.267 538 T C 2.032 176.738 174.700 0.009 0.000 1.046 538 T CA 4.320 66.425 62.100 0.008 0.000 1.139 538 T CB -0.372 68.499 68.868 0.005 0.000 0.871 538 T HN -0.321 7.922 8.240 0.005 0.000 0.454 539 L N 2.736 123.961 121.223 0.004 0.000 2.027 539 L HA -0.093 4.470 4.340 -0.003 -0.224 0.206 539 L C 2.062 178.937 176.870 0.009 0.000 1.074 539 L CA 3.461 58.300 54.840 -0.001 0.000 0.745 539 L CB -0.809 41.244 42.059 -0.009 0.000 0.898 539 L HN 0.308 8.350 8.230 0.002 0.190 0.433 540 Q N -2.153 117.656 119.800 0.014 0.000 2.170 540 Q HA -0.365 3.995 4.340 0.033 0.000 0.203 540 Q C 2.778 178.802 176.000 0.040 0.000 0.976 540 Q CA 2.872 58.693 55.803 0.028 0.000 0.858 540 Q CB -0.796 27.956 28.738 0.024 0.000 0.907 540 Q HN 0.402 8.568 8.270 0.010 0.109 0.433 541 N N 0.457 119.176 118.700 0.031 0.000 2.120 541 N HA -0.333 4.427 4.740 0.034 0.000 0.188 541 N C 2.020 177.558 175.510 0.046 0.000 1.024 541 N CA 3.585 56.655 53.050 0.033 0.000 0.852 541 N CB 0.196 38.696 38.487 0.023 0.000 1.003 541 N HN 0.120 8.300 8.380 0.022 0.213 0.424 542 Q N -0.047 119.778 119.800 0.042 0.000 2.124 542 Q HA -0.303 4.070 4.340 0.054 0.000 0.202 542 Q C 2.623 178.685 176.000 0.104 0.000 0.977 542 Q CA 3.012 58.846 55.803 0.053 0.000 0.850 542 Q CB 0.033 28.786 28.738 0.024 0.000 0.901 542 Q HN 0.021 8.125 8.270 0.029 0.183 0.429 543 L N -0.176 121.108 121.223 0.103 0.000 2.141 543 L HA -0.354 4.149 4.340 0.271 0.000 0.209 543 L C 1.257 178.284 176.870 0.262 0.000 1.094 543 L CA 2.846 57.813 54.840 0.212 0.000 0.763 543 L CB -0.143 41.995 42.059 0.131 0.000 0.908 543 L HN 0.367 8.450 8.230 0.061 0.184 0.437 544 Q N -0.369 119.511 119.800 0.133 0.000 2.050 544 Q HA -0.481 3.902 4.340 0.072 0.000 0.202 544 Q C 2.128 178.167 176.000 0.066 0.000 0.980 544 Q CA 3.675 59.526 55.803 0.081 0.000 0.840 544 Q CB -0.049 28.718 28.738 0.049 0.000 0.898 544 Q HN 0.438 8.552 8.270 0.101 0.216 0.424 545 Q N -0.873 118.977 119.800 0.083 0.000 2.124 545 Q HA -0.371 3.991 4.340 0.036 0.000 0.202 545 Q C 2.397 178.453 176.000 0.093 0.000 0.977 545 Q CA 3.193 59.038 55.803 0.070 0.000 0.850 545 Q CB -0.077 28.703 28.738 0.070 0.000 0.901 545 Q HN 0.065 8.321 8.270 0.086 0.065 0.429 546 F N 2.225 122.175 119.950 -0.000 0.000 2.084 546 F HA -0.317 4.210 4.527 -0.000 0.000 0.296 546 F C 0.955 176.755 175.800 -0.000 0.000 1.111 546 F CA 3.342 61.342 58.000 -0.000 0.000 1.224 546 F CB 0.008 39.008 39.000 -0.000 0.000 0.991 546 F HN -0.119 8.138 8.300 0.287 0.215 0.471 547 L N -2.749 118.225 121.223 -0.415 0.000 2.083 547 L HA -0.274 3.534 4.340 -0.886 0.000 0.209 547 L C 1.989 178.696 176.870 -0.272 0.000 1.083 547 L CA 3.604 58.150 54.840 -0.491 0.000 0.752 547 L CB -0.961 40.983 42.059 -0.193 0.000 0.899 547 L HN 0.510 8.627 8.230 0.005 0.115 0.433 548 E N -0.216 119.900 120.200 -0.141 0.000 2.051 548 E HA -0.419 3.882 4.350 -0.082 0.000 0.192 548 E C 2.487 179.029 176.600 -0.098 0.000 0.991 548 E CA 3.124 59.471 56.400 -0.088 0.000 0.799 548 E CB -0.652 29.026 29.700 -0.037 0.000 0.748 548 E HN 0.364 8.561 8.360 -0.089 0.110 0.449 549 A N -0.446 122.314 122.820 -0.101 0.000 1.933 549 A HA -0.291 4.001 4.320 -0.047 0.000 0.218 549 A C 2.429 179.942 177.584 -0.118 0.000 1.175 549 A CA 3.074 55.065 52.037 -0.078 0.000 0.628 549 A CB -0.784 18.199 19.000 -0.028 0.000 0.814 549 A HN 0.194 8.107 8.150 -0.091 0.182 0.444 550 Q N -2.084 117.581 119.800 -0.226 0.000 2.046 550 Q HA -0.260 3.985 4.340 -0.160 0.000 0.200 550 Q C 2.734 178.650 176.000 -0.139 0.000 0.975 550 Q CA 2.432 58.104 55.803 -0.218 0.000 0.836 550 Q CB -0.151 28.364 28.738 -0.372 0.000 0.896 550 Q HN -0.131 7.843 8.270 -0.326 0.100 0.428 551 K N 0.400 120.718 120.400 -0.136 0.000 2.288 551 K HA -0.225 4.047 4.320 -0.080 0.000 0.201 551 K C 2.416 178.979 176.600 -0.063 0.000 1.048 551 K CA 2.378 58.612 56.287 -0.089 0.000 0.956 551 K CB -0.897 31.554 32.500 -0.082 0.000 0.746 551 K HN 0.210 8.183 8.250 -0.169 0.175 0.461 552 S N 0.677 116.340 115.700 -0.062 0.000 2.423 552 S HA -0.163 4.286 4.470 -0.035 0.000 0.231 552 S C 1.036 175.614 174.600 -0.036 0.000 1.014 552 S CA 3.244 61.419 58.200 -0.042 0.000 0.965 552 S CB -0.390 62.789 63.200 -0.036 0.000 0.785 552 S HN 0.256 8.297 8.310 -0.079 0.221 0.495 553 E N 0.148 120.322 120.200 -0.043 0.000 2.122 553 E HA -0.011 4.324 4.350 -0.025 0.000 0.190 553 E C 2.507 179.088 176.600 -0.031 0.000 0.977 553 E CA 1.305 57.685 56.400 -0.033 0.000 0.820 553 E CB 0.108 29.787 29.700 -0.035 0.000 0.770 553 E HN -0.520 7.667 8.360 -0.058 0.139 0.462 554 G N -0.532 108.244 108.800 -0.040 0.000 2.422 554 G HA2 -0.190 3.753 3.960 -0.029 0.000 0.218 554 G HA3 -0.190 3.746 3.960 -0.039 0.000 0.218 554 G C 0.283 175.167 174.900 -0.027 0.000 1.140 554 G CA 1.401 46.481 45.100 -0.034 0.000 0.775 554 G HN -0.195 7.982 8.290 -0.051 0.083 0.545 555 K N -1.466 118.918 120.400 -0.028 0.000 2.486 555 K HA -0.069 4.239 4.320 -0.020 0.000 0.194 555 K C -0.023 176.567 176.600 -0.017 0.000 1.033 555 K CA 0.272 56.546 56.287 -0.022 0.000 1.004 555 K CB 0.068 32.555 32.500 -0.022 0.000 0.798 555 K HN -0.292 7.820 8.250 -0.033 0.118 0.495 556 S N -0.248 115.441 115.700 -0.018 0.000 2.687 556 S HA 0.105 4.568 4.470 -0.012 0.000 0.283 556 S C -1.338 173.255 174.600 -0.012 0.000 1.170 556 S CA -0.471 57.720 58.200 -0.014 0.000 1.008 556 S CB 1.280 64.472 63.200 -0.013 0.000 1.026 556 S HN -0.647 7.447 8.310 -0.021 0.203 0.541 557 L N 0.000 121.217 121.223 -0.009 0.000 2.949 557 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 557 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 557 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 557 L HN 0.000 8.225 8.230 -0.009 0.000 0.502