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 2eq1_1_A DATA FIRST_RESID 473 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK AFRAHSNLTT HQVIHTGEKP SGPSSG 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 473 G HA2 0.000 nan 3.960 nan 0.000 0.244 473 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 473 G C 0.000 174.899 174.900 -0.002 0.000 0.946 473 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 474 S N -0.097 115.602 115.700 -0.002 0.000 2.704 474 S HA 0.854 5.323 4.470 -0.002 0.000 0.305 474 S C -0.607 173.992 174.600 -0.002 0.000 1.107 474 S CA -0.900 57.299 58.200 -0.002 0.000 0.993 474 S CB 2.238 65.436 63.200 -0.002 0.000 1.110 474 S HN 0.926 9.235 8.310 -0.002 0.000 0.534 475 S N -0.917 114.781 115.700 -0.002 0.000 2.579 475 S HA 0.495 4.964 4.470 -0.002 0.000 0.290 475 S C -1.530 173.068 174.600 -0.002 0.000 1.123 475 S CA -0.818 57.381 58.200 -0.002 0.000 0.894 475 S CB 1.425 64.623 63.200 -0.002 0.000 1.095 475 S HN 0.878 9.187 8.310 -0.002 0.000 0.450 476 G N 2.202 111.001 108.800 -0.003 0.000 3.084 476 G HA2 0.185 4.143 3.960 -0.003 0.000 0.543 476 G HA3 0.185 4.143 3.960 -0.002 0.000 0.543 476 G C -2.007 172.891 174.900 -0.003 0.000 1.239 476 G CA -0.683 44.415 45.100 -0.003 0.000 1.190 476 G HN 0.478 8.767 8.290 -0.003 0.000 0.549 477 S N 1.657 117.355 115.700 -0.003 0.000 2.649 477 S HA 0.194 4.662 4.470 -0.003 0.000 0.274 477 S C -0.707 173.891 174.600 -0.004 0.000 1.176 477 S CA -0.160 58.037 58.200 -0.004 0.000 0.988 477 S CB 1.424 64.621 63.200 -0.004 0.000 1.071 477 S HN -0.156 8.152 8.310 -0.003 0.000 0.478 478 S N 5.075 120.772 115.700 -0.004 0.000 2.475 478 S HA 0.180 4.648 4.470 -0.005 0.000 0.281 478 S C -0.234 174.363 174.600 -0.005 0.000 1.198 478 S CA -0.182 58.016 58.200 -0.004 0.000 1.063 478 S CB 0.707 63.904 63.200 -0.004 0.000 0.972 478 S HN 0.226 8.534 8.310 -0.004 0.000 0.486 479 G N 3.832 112.628 108.800 -0.006 0.000 2.475 479 G HA2 0.261 4.217 3.960 -0.007 0.000 0.322 479 G HA3 0.261 4.216 3.960 -0.009 0.000 0.322 479 G C -0.902 173.992 174.900 -0.009 0.000 1.044 479 G CA -0.316 44.780 45.100 -0.008 0.000 1.047 479 G HN 0.198 8.484 8.290 -0.006 0.000 0.436 480 T N 1.113 115.662 114.554 -0.009 0.000 2.943 480 T HA 0.162 4.506 4.350 -0.011 0.000 0.284 480 T C 1.199 175.891 174.700 -0.013 0.000 1.015 480 T CA -1.167 60.927 62.100 -0.010 0.000 1.042 480 T CB 1.609 70.474 68.868 -0.005 0.000 1.055 480 T HN -0.360 7.875 8.240 -0.007 0.000 0.500 481 G N 2.100 110.889 108.800 -0.019 0.000 4.232 481 G HA2 0.180 4.123 3.960 -0.028 0.000 0.304 481 G HA3 0.180 4.116 3.960 -0.041 0.000 0.304 481 G C -0.712 174.173 174.900 -0.024 0.000 1.295 481 G CA -0.168 44.915 45.100 -0.029 0.000 1.398 481 G HN 0.300 8.580 8.290 -0.018 0.000 0.571 482 E N 1.086 121.283 120.200 -0.006 0.000 2.230 482 E HA -0.089 4.269 4.350 0.014 0.000 0.192 482 E C -0.211 176.407 176.600 0.030 0.000 0.987 482 E CA 1.015 57.423 56.400 0.013 0.000 0.841 482 E CB 0.568 30.279 29.700 0.019 0.000 0.783 482 E HN -0.096 8.212 8.360 -0.005 0.049 0.481 483 K N -1.907 118.504 120.400 0.019 0.000 2.602 483 K HA 0.514 4.977 4.320 0.107 -0.078 0.201 483 K C -1.937 174.660 176.600 -0.005 0.000 1.070 483 K CA -2.665 53.651 56.287 0.050 0.000 1.026 483 K CB -0.790 31.741 32.500 0.051 0.000 1.534 483 K HN -0.132 8.094 8.250 0.003 0.026 0.560 484 P HA -0.114 4.196 4.420 -0.183 0.000 0.226 484 P C -0.707 176.392 177.300 -0.334 0.000 1.153 484 P CA 0.831 63.755 63.100 -0.293 0.000 0.777 484 P CB 0.455 31.854 31.700 -0.502 0.000 0.794 485 Y N -1.052 119.300 120.300 0.087 0.000 2.335 485 Y HA 0.067 4.679 4.550 0.102 0.000 0.339 485 Y C -1.283 174.716 175.900 0.165 0.000 0.987 485 Y CA -0.895 57.284 58.100 0.131 0.000 1.140 485 Y CB 1.131 39.698 38.460 0.178 0.000 1.173 485 Y HN -0.359 7.904 8.280 0.051 0.048 0.486 486 K N 5.047 125.613 120.400 0.276 0.000 2.668 486 K HA 0.287 4.835 4.320 0.241 -0.084 0.246 486 K C -1.730 174.995 176.600 0.209 0.000 0.976 486 K CA -1.129 55.285 56.287 0.211 0.000 0.902 486 K CB 2.366 34.930 32.500 0.107 0.000 1.172 486 K HN 0.207 8.608 8.250 0.251 0.000 0.452 487 C N 5.822 125.289 119.300 0.279 0.000 2.616 487 C HA -0.062 4.534 4.460 0.227 0.000 0.402 487 C C 0.527 175.590 174.990 0.122 0.000 1.436 487 C CA 0.256 59.424 59.018 0.250 0.000 1.521 487 C CB -0.377 27.621 27.740 0.431 0.000 2.413 487 C HN 0.746 9.191 8.230 0.359 0.000 0.617 488 N N 6.460 125.198 118.700 0.063 0.000 2.575 488 N HA 0.057 4.813 4.740 0.027 0.000 0.275 488 N C -1.084 174.403 175.510 -0.040 0.000 1.202 488 N CA -0.038 53.023 53.050 0.018 0.000 0.945 488 N CB -0.436 38.063 38.487 0.022 0.000 1.247 488 N HN 0.479 8.902 8.380 0.072 0.000 0.510 489 E N -1.380 118.760 120.200 -0.101 0.000 2.475 489 E HA 0.091 4.354 4.350 -0.145 0.000 0.205 489 E C -0.562 175.947 176.600 -0.151 0.000 0.822 489 E CA 1.119 57.384 56.400 -0.226 0.000 1.240 489 E CB 0.045 29.383 29.700 -0.603 0.000 1.222 489 E HN 0.296 8.528 8.360 -0.056 0.094 0.581 490 C N -3.283 115.983 119.300 -0.057 0.000 3.123 490 C HA 0.579 5.077 4.460 0.062 0.000 0.399 490 C C 0.542 175.579 174.990 0.080 0.000 1.320 490 C CA -0.749 58.320 59.018 0.085 0.000 1.949 490 C CB 2.604 30.511 27.740 0.279 0.000 2.692 490 C HN 0.024 8.232 8.230 -0.036 0.000 0.623 491 G N 2.852 111.698 108.800 0.076 0.000 2.953 491 G HA2 -0.281 3.701 3.960 0.036 0.000 0.203 491 G HA3 -0.281 3.698 3.960 0.032 0.000 0.203 491 G C -1.505 173.410 174.900 0.024 0.000 1.094 491 G CA -0.195 44.931 45.100 0.044 0.000 1.016 491 G HN -0.308 8.037 8.290 0.091 0.000 0.535 492 K N -0.606 119.812 120.400 0.030 0.000 2.372 492 K HA 0.401 4.640 4.320 -0.134 0.000 0.251 492 K C -2.147 174.395 176.600 -0.097 0.000 1.055 492 K CA -1.630 54.599 56.287 -0.096 0.000 0.879 492 K CB 3.798 36.182 32.500 -0.193 0.000 1.384 492 K HN -0.515 7.786 8.250 0.085 0.000 0.465 493 A N -0.532 122.105 122.820 -0.306 0.000 2.456 493 A HA 0.249 4.601 4.320 0.055 0.000 0.288 493 A C -1.648 175.725 177.584 -0.350 0.000 1.042 493 A CA -0.314 51.629 52.037 -0.157 0.000 0.738 493 A CB 1.705 20.660 19.000 -0.075 0.000 1.266 493 A HN 0.192 8.017 8.150 -0.542 0.000 0.407 494 F N 2.675 122.665 119.950 0.067 0.000 2.629 494 F HA 0.457 5.000 4.527 0.028 0.000 0.386 494 F C 0.141 176.018 175.800 0.129 0.000 1.135 494 F CA -1.564 56.477 58.000 0.067 0.000 1.116 494 F CB 3.403 42.430 39.000 0.045 0.000 1.426 494 F HN -0.128 8.423 8.300 0.419 0.000 0.501 495 R N -1.669 119.040 120.500 0.348 0.000 2.144 495 R HA 0.026 4.520 4.340 0.257 0.000 0.195 495 R C -0.259 176.248 176.300 0.344 0.000 1.077 495 R CA 0.271 56.535 56.100 0.273 0.000 1.120 495 R CB 1.615 32.013 30.300 0.164 0.000 1.060 495 R HN 0.145 8.640 8.270 0.376 0.000 0.520 496 A N -1.814 121.135 122.820 0.214 0.000 2.242 496 A HA 0.349 4.808 4.320 0.231 0.000 0.304 496 A C -0.433 177.003 177.584 -0.247 0.000 1.100 496 A CA -0.829 51.271 52.037 0.105 0.000 0.860 496 A CB 1.136 20.165 19.000 0.048 0.000 1.168 496 A HN -0.367 7.896 8.150 0.188 0.000 0.503 497 H N -0.308 118.441 119.070 -0.535 0.000 2.384 497 H HA -0.191 3.331 4.556 -1.723 0.000 0.300 497 H C 1.774 176.817 175.328 -0.475 0.000 1.057 497 H CA 2.993 58.500 56.048 -0.900 0.000 1.370 497 H CB 0.847 30.294 29.762 -0.526 0.000 1.417 497 H HN 0.451 8.702 8.280 -0.048 0.000 0.527 498 S N -0.709 114.803 115.700 -0.313 0.000 2.387 498 S HA -0.363 3.881 4.470 -0.377 0.000 0.230 498 S C 1.481 175.892 174.600 -0.314 0.000 1.035 498 S CA 3.343 61.363 58.200 -0.301 0.000 1.014 498 S CB -0.202 62.904 63.200 -0.156 0.000 0.836 498 S HN 0.365 8.576 8.310 -0.165 0.000 0.466 499 N N -0.504 118.017 118.700 -0.299 0.000 2.142 499 N HA -0.214 4.376 4.740 -0.251 0.000 0.186 499 N C 2.077 177.136 175.510 -0.750 0.000 1.023 499 N CA 2.591 55.421 53.050 -0.367 0.000 0.852 499 N CB -0.986 37.407 38.487 -0.158 0.000 0.998 499 N HN 0.345 8.564 8.380 -0.242 0.016 0.424 500 L N 0.271 121.046 121.223 -0.745 0.000 1.988 500 L HA -0.197 3.484 4.340 -1.097 0.000 0.207 500 L C 1.004 177.639 176.870 -0.392 0.000 1.071 500 L CA 3.007 57.443 54.840 -0.673 0.000 0.744 500 L CB -0.625 41.227 42.059 -0.345 0.000 0.893 500 L HN -0.663 7.119 8.230 -0.591 0.093 0.433 501 T N -2.784 111.526 114.554 -0.406 0.000 2.665 501 T HA -0.462 3.756 4.350 -0.220 0.000 0.268 501 T C 2.229 176.796 174.700 -0.222 0.000 1.035 501 T CA 4.405 66.321 62.100 -0.306 0.000 1.151 501 T CB -0.714 67.915 68.868 -0.398 0.000 0.862 501 T HN -0.106 7.809 8.240 -0.541 0.000 0.438 502 T N 1.754 116.166 114.554 -0.235 0.000 2.881 502 T HA -0.347 3.922 4.350 -0.135 0.000 0.270 502 T C 0.840 175.474 174.700 -0.110 0.000 1.068 502 T CA 4.096 66.102 62.100 -0.157 0.000 1.131 502 T CB 0.026 68.811 68.868 -0.139 0.000 0.871 502 T HN -0.308 7.754 8.240 -0.295 0.000 0.479 503 H N -0.360 118.557 119.070 -0.255 0.000 2.525 503 H HA 0.079 4.567 4.556 -0.114 0.000 0.275 503 H C 1.504 176.771 175.328 -0.101 0.000 0.984 503 H CA 1.750 57.699 56.048 -0.166 0.000 1.264 503 H CB 0.531 30.171 29.762 -0.205 0.000 1.432 503 H HN -0.453 7.538 8.280 -0.200 0.170 0.549 504 Q N -1.900 117.803 119.800 -0.163 0.000 2.437 504 Q HA -0.274 4.068 4.340 0.004 0.000 0.210 504 Q C 0.819 176.722 176.000 -0.162 0.000 0.972 504 Q CA 2.248 57.991 55.803 -0.101 0.000 0.903 504 Q CB -0.464 28.254 28.738 -0.034 0.000 0.967 504 Q HN -0.247 7.820 8.270 -0.126 0.127 0.486 505 V N -1.921 117.874 119.914 -0.199 0.000 2.219 505 V HA -0.454 3.597 4.120 -0.115 0.000 0.248 505 V C 2.109 178.078 176.094 -0.209 0.000 1.053 505 V CA 3.599 65.800 62.300 -0.165 0.000 1.009 505 V CB -0.317 31.423 31.823 -0.138 0.000 0.636 505 V HN -0.505 7.503 8.190 -0.195 0.064 0.445 506 I N -8.014 112.349 120.570 -0.346 0.000 2.315 506 I HA -0.418 3.620 4.170 -0.220 0.000 0.251 506 I C 0.186 176.098 176.117 -0.342 0.000 1.125 506 I CA 2.402 63.476 61.300 -0.377 0.000 1.392 506 I CB -0.255 37.436 38.000 -0.514 0.000 1.065 506 I HN -0.715 7.262 8.210 -0.387 0.000 0.424 507 H N -1.175 117.807 119.070 -0.146 0.000 2.727 507 H HA 0.148 4.662 4.556 -0.071 0.000 0.312 507 H C -0.591 174.697 175.328 -0.067 0.000 1.204 507 H CA -1.157 54.832 56.048 -0.097 0.000 1.122 507 H CB -1.417 28.281 29.762 -0.106 0.000 1.453 507 H HN -0.319 7.511 8.280 -0.519 0.138 0.514 508 T N -0.417 114.139 114.554 0.004 0.000 2.794 508 T HA 0.018 4.370 4.350 0.003 0.000 0.296 508 T C 0.866 175.572 174.700 0.010 0.000 0.949 508 T CA 0.222 62.321 62.100 -0.002 0.000 1.101 508 T CB 0.579 69.430 68.868 -0.028 0.000 0.905 508 T HN -0.683 7.430 8.240 -0.041 0.102 0.516 509 G N 3.872 112.680 108.800 0.012 0.000 2.486 509 G HA2 -0.061 3.909 3.960 0.016 0.000 0.272 509 G HA3 -0.061 3.906 3.960 0.011 0.000 0.272 509 G C -0.602 174.301 174.900 0.005 0.000 1.426 509 G CA -0.644 44.463 45.100 0.011 0.000 1.058 509 G HN 0.169 8.466 8.290 0.011 0.000 0.531 510 E N 1.086 121.288 120.200 0.004 0.000 2.121 510 E HA 0.019 4.368 4.350 -0.000 0.000 0.255 510 E C -0.753 175.848 176.600 0.001 0.000 0.906 510 E CA -0.621 55.780 56.400 0.002 0.000 0.745 510 E CB -0.505 29.196 29.700 0.003 0.000 1.155 510 E HN 0.102 8.465 8.360 0.006 0.000 0.424 511 K N 5.682 126.081 120.400 -0.001 0.000 4.361 511 K HA -0.243 4.075 4.320 -0.003 0.000 0.294 511 K C -1.438 175.162 176.600 0.000 0.000 0.970 511 K CA -0.201 56.085 56.287 -0.001 0.000 0.913 511 K CB -0.752 31.748 32.500 -0.001 0.000 1.583 511 K HN 0.439 8.688 8.250 -0.003 0.000 0.438 512 P HA -0.074 4.348 4.420 0.004 0.000 0.216 512 P C -0.377 176.924 177.300 0.002 0.000 1.153 512 P CA 0.490 63.592 63.100 0.002 0.000 0.844 512 P CB 0.308 32.010 31.700 0.003 0.000 0.787 513 S N 1.363 117.064 115.700 0.001 0.000 2.515 513 S HA -0.094 4.377 4.470 0.002 0.000 0.285 513 S C 0.385 174.986 174.600 0.001 0.000 1.265 513 S CA 1.587 59.788 58.200 0.001 0.000 1.079 513 S CB 0.105 63.304 63.200 -0.001 0.000 0.877 513 S HN -0.299 8.011 8.310 -0.001 0.000 0.493 514 G N 4.298 113.099 108.800 0.002 0.000 2.631 514 G HA2 -0.153 3.808 3.960 0.002 0.000 0.504 514 G HA3 -0.153 3.808 3.960 0.001 0.000 0.504 514 G C -3.070 171.831 174.900 0.002 0.000 1.306 514 G CA -0.961 44.141 45.100 0.002 0.000 0.897 514 G HN -0.126 8.165 8.290 0.002 0.000 0.520 515 P HA 0.173 4.594 4.420 0.003 0.000 0.282 515 P C -0.821 176.480 177.300 0.002 0.000 1.286 515 P CA -0.769 62.333 63.100 0.002 0.000 0.777 515 P CB 0.941 32.642 31.700 0.002 0.000 1.184 516 S N -1.160 114.541 115.700 0.002 0.000 2.399 516 S HA -0.222 4.249 4.470 0.003 0.000 0.231 516 S C 0.220 174.821 174.600 0.002 0.000 1.022 516 S CA 1.335 59.536 58.200 0.002 0.000 0.983 516 S CB -0.015 63.186 63.200 0.002 0.000 0.803 516 S HN -0.116 8.195 8.310 0.002 0.000 0.480 517 S N -0.880 114.821 115.700 0.002 0.000 3.561 517 S HA -0.087 4.384 4.470 0.001 0.000 0.318 517 S C -0.728 173.873 174.600 0.001 0.000 1.181 517 S CA -0.369 57.831 58.200 0.001 0.000 0.916 517 S CB -0.019 63.181 63.200 0.001 0.000 0.966 517 S HN -0.268 8.025 8.310 0.002 0.018 0.550 518 G N 0.000 108.801 108.800 0.001 0.000 5.446 518 G HA2 0.000 nan 3.960 nan 0.000 0.244 518 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 518 G CA 0.000 45.101 45.100 0.001 0.000 0.502 518 G HN 0.000 8.261 8.290 0.002 0.030 0.925