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 2eq4_1_A DATA FIRST_RESID 444 DATA SEQUENCE GSSGSSGTGE KLYNCKECGK SFSRAPCLLK HERLHSGEKP 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 444 G HA2 0.000 nan 3.960 nan 0.000 0.244 444 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 444 G C 0.000 174.898 174.900 -0.004 0.000 0.946 444 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 445 S N 3.003 118.700 115.700 -0.004 0.000 2.560 445 S HA 0.155 4.622 4.470 -0.004 0.000 0.227 445 S C -0.744 173.852 174.600 -0.006 0.000 1.280 445 S CA -0.384 57.813 58.200 -0.005 0.000 1.260 445 S CB 0.421 63.618 63.200 -0.005 0.000 1.002 445 S HN -0.037 8.270 8.310 -0.005 0.000 0.509 446 S N 1.648 117.344 115.700 -0.006 0.000 2.481 446 S HA 0.121 4.586 4.470 -0.009 0.000 0.276 446 S C 0.101 174.697 174.600 -0.008 0.000 1.247 446 S CA -0.029 58.167 58.200 -0.008 0.000 1.053 446 S CB 0.302 63.498 63.200 -0.007 0.000 0.925 446 S HN -0.288 7.954 8.310 -0.005 0.065 0.491 447 G N 3.651 112.446 108.800 -0.009 0.000 2.287 447 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.303 447 G HA3 -0.075 3.881 3.960 -0.008 0.000 0.303 447 G C -1.537 173.356 174.900 -0.011 0.000 2.212 447 G CA 0.066 45.160 45.100 -0.009 0.000 0.928 447 G HN 0.243 8.527 8.290 -0.011 0.000 0.440 448 S N 3.591 119.283 115.700 -0.013 0.000 2.420 448 S HA 0.221 4.680 4.470 -0.018 0.000 0.313 448 S C 0.131 174.722 174.600 -0.014 0.000 1.079 448 S CA -0.667 57.523 58.200 -0.017 0.000 1.104 448 S CB 0.705 63.891 63.200 -0.023 0.000 0.969 448 S HN -0.010 8.292 8.310 -0.012 0.000 0.471 449 S N 6.547 122.239 115.700 -0.013 0.000 2.405 449 S HA 0.120 4.585 4.470 -0.008 0.000 0.291 449 S C -0.327 174.267 174.600 -0.010 0.000 1.137 449 S CA 0.140 58.335 58.200 -0.009 0.000 1.061 449 S CB 0.304 63.500 63.200 -0.006 0.000 1.001 449 S HN 0.497 8.799 8.310 -0.014 0.000 0.507 450 G N 5.048 113.843 108.800 -0.008 0.000 2.350 450 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.276 450 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.276 450 G C -1.425 173.471 174.900 -0.006 0.000 1.313 450 G CA -0.219 44.878 45.100 -0.006 0.000 0.903 450 G HN 0.030 8.315 8.290 -0.007 0.000 0.490 451 T N 0.121 114.672 114.554 -0.004 0.000 2.987 451 T HA 0.055 4.403 4.350 -0.003 0.000 0.248 451 T C 0.569 175.267 174.700 -0.004 0.000 0.997 451 T CA 0.461 62.560 62.100 -0.002 0.000 1.013 451 T CB 0.400 69.270 68.868 0.004 0.000 1.077 451 T HN -0.014 8.224 8.240 -0.002 0.000 0.483 452 G N 3.199 111.995 108.800 -0.006 0.000 2.547 452 G HA2 0.243 4.200 3.960 -0.006 0.000 0.327 452 G HA3 0.243 4.203 3.960 -0.001 0.000 0.327 452 G C -1.507 173.370 174.900 -0.037 0.000 1.118 452 G CA -0.540 44.553 45.100 -0.011 0.000 1.022 452 G HN -0.312 7.975 8.290 -0.005 0.000 0.464 453 E N 7.130 127.308 120.200 -0.036 0.000 1.852 453 E HA -0.084 4.229 4.350 -0.062 0.000 0.276 453 E C -0.888 175.670 176.600 -0.071 0.000 1.163 453 E CA -0.026 56.343 56.400 -0.051 0.000 1.117 453 E CB -0.595 29.084 29.700 -0.034 0.000 1.124 453 E HN 0.323 8.669 8.360 -0.023 0.000 0.458 454 K N 4.295 124.619 120.400 -0.126 0.000 2.464 454 K HA 0.264 4.518 4.320 -0.109 0.000 0.253 454 K C -1.302 175.098 176.600 -0.332 0.000 0.933 454 K CA -0.362 55.822 56.287 -0.172 0.000 0.801 454 K CB 1.913 34.335 32.500 -0.130 0.000 1.271 454 K HN -0.325 7.804 8.250 -0.147 0.033 0.430 455 L N 3.084 124.153 121.223 -0.257 0.000 2.342 455 L HA 0.287 4.382 4.340 -0.408 0.000 0.276 455 L C -0.837 175.935 176.870 -0.163 0.000 0.997 455 L CA -0.843 53.837 54.840 -0.268 0.000 0.838 455 L CB 0.527 42.517 42.059 -0.116 0.000 1.224 455 L HN 0.192 8.333 8.230 -0.149 0.000 0.416 456 Y N 2.914 123.231 120.300 0.027 0.000 2.569 456 Y HA -0.156 4.414 4.550 0.033 0.000 0.332 456 Y C -0.057 175.874 175.900 0.052 0.000 1.120 456 Y CA -0.703 57.419 58.100 0.036 0.000 1.416 456 Y CB 0.074 38.554 38.460 0.034 0.000 1.210 456 Y HN 0.221 8.082 8.280 -0.698 0.000 0.528 457 N N 1.096 119.921 118.700 0.209 0.000 2.864 457 N HA -0.057 4.793 4.740 0.182 0.000 0.247 457 N C -2.102 173.496 175.510 0.147 0.000 1.071 457 N CA -0.609 52.536 53.050 0.158 0.000 1.056 457 N CB 1.373 39.920 38.487 0.100 0.000 1.661 457 N HN -0.269 8.380 8.380 0.215 -0.140 0.570 458 C N 4.025 123.436 119.300 0.185 0.000 2.576 458 C HA -0.042 4.692 4.460 0.152 -0.182 0.401 458 C C 0.257 175.298 174.990 0.086 0.000 1.314 458 C CA 0.255 59.381 59.018 0.180 0.000 1.855 458 C CB -0.047 27.907 27.740 0.358 0.000 2.537 458 C HN 0.374 8.734 8.230 0.218 0.000 0.578 459 K N 6.717 127.130 120.400 0.022 0.000 2.335 459 K HA -0.021 4.305 4.320 0.010 0.000 0.195 459 K C 1.058 177.618 176.600 -0.067 0.000 1.058 459 K CA 1.602 57.884 56.287 -0.009 0.000 0.988 459 K CB 0.245 32.742 32.500 -0.005 0.000 0.880 459 K HN 0.538 8.797 8.250 0.015 0.000 0.513 460 E N -0.607 119.492 120.200 -0.169 0.000 2.013 460 E HA -0.234 4.008 4.350 -0.181 0.000 0.202 460 E C 1.463 177.929 176.600 -0.222 0.000 1.018 460 E CA 2.094 58.317 56.400 -0.295 0.000 0.834 460 E CB -0.429 28.839 29.700 -0.720 0.000 0.770 460 E HN 0.075 8.335 8.360 -0.166 0.000 0.459 461 C N -5.612 113.547 119.300 -0.235 0.000 2.551 461 C HA 0.329 4.791 4.460 0.003 0.000 0.277 461 C C 0.388 175.403 174.990 0.042 0.000 1.349 461 C CA -0.432 58.585 59.018 -0.001 0.000 1.750 461 C CB 1.094 28.957 27.740 0.205 0.000 2.058 461 C HN -0.099 7.898 8.230 -0.388 0.000 0.518 462 G N 2.210 111.038 108.800 0.047 0.000 2.643 462 G HA2 -0.368 3.815 3.960 0.048 0.000 0.280 462 G HA3 -0.368 3.610 3.960 0.030 0.000 0.280 462 G C -1.414 173.524 174.900 0.063 0.000 1.120 462 G CA -0.017 45.113 45.100 0.050 0.000 1.165 462 G HN 0.048 8.358 8.290 0.034 0.000 0.540 463 K N 1.751 122.212 120.400 0.102 0.000 2.513 463 K HA 0.273 4.588 4.320 -0.008 0.000 0.251 463 K C -1.673 174.978 176.600 0.086 0.000 0.939 463 K CA -0.969 55.344 56.287 0.043 0.000 0.793 463 K CB 3.917 36.416 32.500 -0.002 0.000 1.241 463 K HN -0.587 7.752 8.250 0.149 0.000 0.431 464 S N 3.000 118.707 115.700 0.012 0.000 2.474 464 S HA 0.211 4.779 4.470 0.163 0.000 0.320 464 S C -0.108 174.508 174.600 0.026 0.000 1.067 464 S CA -0.665 57.578 58.200 0.072 0.000 1.127 464 S CB -0.035 63.192 63.200 0.045 0.000 0.971 464 S HN 0.146 8.427 8.310 -0.047 0.000 0.472 465 F N 5.308 125.232 119.950 -0.043 0.000 2.485 465 F HA -0.126 4.360 4.527 -0.068 0.000 0.327 465 F C 0.696 176.488 175.800 -0.013 0.000 1.203 465 F CA 0.736 58.704 58.000 -0.053 0.000 1.295 465 F CB 0.799 39.750 39.000 -0.081 0.000 1.191 465 F HN 0.033 8.633 8.300 0.499 0.000 0.588 466 S N -0.374 115.421 115.700 0.158 0.000 2.439 466 S HA -0.054 4.461 4.470 0.075 0.000 0.224 466 S C -0.106 174.561 174.600 0.113 0.000 1.029 466 S CA 1.422 59.680 58.200 0.097 0.000 0.946 466 S CB 0.295 63.526 63.200 0.051 0.000 0.797 466 S HN 0.096 8.504 8.310 0.163 0.000 0.504 467 R N 0.668 121.251 120.500 0.138 0.000 2.229 467 R HA 0.139 4.520 4.340 0.069 0.000 0.328 467 R C -0.378 175.955 176.300 0.054 0.000 1.009 467 R CA -1.219 54.930 56.100 0.082 0.000 0.864 467 R CB 0.313 30.648 30.300 0.057 0.000 1.085 467 R HN -0.277 8.114 8.270 0.202 0.000 0.453 468 A N 8.463 131.310 122.820 0.045 0.000 1.851 468 A HA -0.119 4.236 4.320 0.059 0.000 0.216 468 A C -0.749 176.706 177.584 -0.214 0.000 1.195 468 A CA 4.292 56.319 52.037 -0.016 0.000 0.622 468 A CB -2.455 16.605 19.000 0.099 0.000 0.831 468 A HN 0.913 9.101 8.150 0.064 0.000 0.444 469 P HA -0.168 4.117 4.420 -0.224 0.000 0.216 469 P C 1.314 178.509 177.300 -0.175 0.000 1.157 469 P CA 2.795 65.791 63.100 -0.173 0.000 0.880 469 P CB -0.648 30.996 31.700 -0.092 0.000 0.791 470 C N -4.176 115.037 119.300 -0.145 0.000 2.457 470 C HA -0.106 4.254 4.460 -0.167 0.000 0.278 470 C C 2.213 177.002 174.990 -0.336 0.000 1.309 470 C CA 2.756 61.657 59.018 -0.196 0.000 1.735 470 C CB -1.131 26.525 27.740 -0.140 0.000 1.992 470 C HN -0.044 8.122 8.230 -0.099 0.005 0.493 471 L N 2.326 123.369 121.223 -0.299 0.000 2.017 471 L HA -0.299 3.694 4.340 -0.578 0.000 0.208 471 L C 1.405 178.169 176.870 -0.176 0.000 1.073 471 L CA 3.279 57.949 54.840 -0.284 0.000 0.745 471 L CB -0.412 41.621 42.059 -0.042 0.000 0.894 471 L HN -0.160 7.860 8.230 -0.192 0.094 0.432 472 L N -2.976 118.101 121.223 -0.243 0.000 2.079 472 L HA -0.470 3.784 4.340 -0.143 0.000 0.210 472 L C 2.630 179.422 176.870 -0.131 0.000 1.081 472 L CA 3.304 58.013 54.840 -0.217 0.000 0.752 472 L CB -0.541 41.302 42.059 -0.360 0.000 0.896 472 L HN 0.157 8.193 8.230 -0.324 0.000 0.433 473 K N -2.895 117.417 120.400 -0.147 0.000 2.155 473 K HA -0.322 3.940 4.320 -0.097 0.000 0.203 473 K C 2.401 178.936 176.600 -0.109 0.000 1.052 473 K CA 2.886 59.103 56.287 -0.116 0.000 0.948 473 K CB -0.165 32.265 32.500 -0.117 0.000 0.728 473 K HN -0.785 7.345 8.250 -0.183 0.010 0.448 474 H N 0.977 119.896 119.070 -0.252 0.000 2.387 474 H HA -0.279 4.138 4.556 -0.233 0.000 0.299 474 H C 2.055 177.353 175.328 -0.050 0.000 1.090 474 H CA 3.547 59.445 56.048 -0.250 0.000 1.332 474 H CB 0.150 29.582 29.762 -0.549 0.000 1.386 474 H HN -0.137 7.959 8.280 -0.140 0.101 0.516 475 E N -2.683 117.518 120.200 0.002 0.000 2.204 475 E HA -0.224 4.207 4.350 0.135 0.000 0.195 475 E C 1.798 178.400 176.600 0.002 0.000 0.990 475 E CA 2.293 58.723 56.400 0.051 0.000 0.821 475 E CB -0.198 29.542 29.700 0.068 0.000 0.750 475 E HN -0.471 7.888 8.360 0.023 0.014 0.477 476 R N -2.954 117.516 120.500 -0.050 0.000 2.161 476 R HA -0.126 4.201 4.340 -0.022 0.000 0.213 476 R C 1.792 178.041 176.300 -0.085 0.000 1.055 476 R CA 1.739 57.809 56.100 -0.050 0.000 0.996 476 R CB 0.041 30.309 30.300 -0.053 0.000 0.901 476 R HN -0.728 7.365 8.270 -0.065 0.138 0.456 477 L N -2.323 118.797 121.223 -0.171 0.000 2.191 477 L HA -0.258 3.985 4.340 -0.162 0.000 0.212 477 L C 0.318 177.030 176.870 -0.263 0.000 1.103 477 L CA 1.774 56.470 54.840 -0.240 0.000 0.769 477 L CB 0.043 41.891 42.059 -0.351 0.000 0.908 477 L HN -0.786 7.186 8.230 -0.197 0.139 0.438 478 H N -1.173 117.789 119.070 -0.181 0.000 3.198 478 H HA 0.042 4.532 4.556 -0.110 0.000 0.255 478 H C -0.584 174.702 175.328 -0.071 0.000 1.729 478 H CA 0.032 56.006 56.048 -0.122 0.000 1.495 478 H CB -1.695 27.996 29.762 -0.118 0.000 1.807 478 H HN -0.457 7.720 8.280 -0.120 0.031 0.554 479 S N 4.516 120.220 115.700 0.006 0.000 2.891 479 S HA 0.124 4.605 4.470 0.018 0.000 0.186 479 S C -0.171 174.436 174.600 0.013 0.000 1.401 479 S CA -0.628 57.575 58.200 0.006 0.000 1.035 479 S CB -0.927 62.263 63.200 -0.017 0.000 1.293 479 S HN -0.255 7.988 8.310 -0.047 0.039 0.493 480 G N 2.987 111.806 108.800 0.032 0.000 2.583 480 G HA2 -0.391 3.587 3.960 0.032 0.000 0.292 480 G HA3 -0.391 3.578 3.960 0.016 0.000 0.292 480 G C -1.174 173.742 174.900 0.027 0.000 1.203 480 G CA 0.129 45.245 45.100 0.027 0.000 0.987 480 G HN -0.415 7.903 8.290 0.047 0.000 0.554 481 E N 1.754 121.963 120.200 0.015 0.000 2.331 481 E HA 0.088 4.445 4.350 0.012 0.000 0.275 481 E C -1.087 175.515 176.600 0.004 0.000 0.895 481 E CA -0.841 55.566 56.400 0.012 0.000 0.753 481 E CB 1.375 31.085 29.700 0.016 0.000 1.216 481 E HN 0.069 8.436 8.360 0.012 0.000 0.434 482 K N 2.400 122.800 120.400 -0.001 0.000 4.361 482 K HA -0.103 4.214 4.320 -0.005 0.000 0.294 482 K C -2.177 174.419 176.600 -0.006 0.000 0.970 482 K CA -0.226 56.059 56.287 -0.003 0.000 0.913 482 K CB -0.645 31.855 32.500 -0.000 0.000 1.583 482 K HN 0.435 8.684 8.250 -0.001 0.000 0.438 483 P HA 0.053 4.466 4.420 -0.011 0.000 0.264 483 P C -0.942 176.351 177.300 -0.011 0.000 1.537 483 P CA -0.175 62.917 63.100 -0.013 0.000 1.189 483 P CB -0.943 30.744 31.700 -0.022 0.000 1.687 484 S N 4.788 120.483 115.700 -0.008 0.000 2.485 484 S HA 0.069 4.534 4.470 -0.008 0.000 0.312 484 S C 0.750 175.346 174.600 -0.007 0.000 1.102 484 S CA -0.338 57.858 58.200 -0.007 0.000 1.066 484 S CB -0.422 62.776 63.200 -0.005 0.000 1.102 484 S HN -0.250 8.056 8.310 -0.007 0.000 0.519 485 G N 6.089 114.883 108.800 -0.009 0.000 2.661 485 G HA2 -0.015 3.939 3.960 -0.009 0.000 0.272 485 G HA3 -0.015 3.939 3.960 -0.010 0.000 0.272 485 G C -0.668 174.228 174.900 -0.007 0.000 1.296 485 G CA -0.955 44.140 45.100 -0.009 0.000 0.998 485 G HN -0.304 7.980 8.290 -0.010 0.000 0.553 486 P HA -0.108 4.309 4.420 -0.005 0.000 0.219 486 P C -0.361 176.936 177.300 -0.005 0.000 1.150 486 P CA 0.121 63.217 63.100 -0.005 0.000 0.814 486 P CB 0.370 32.067 31.700 -0.005 0.000 0.787 487 S N -1.335 114.362 115.700 -0.006 0.000 3.628 487 S HA -0.092 4.375 4.470 -0.006 0.000 0.373 487 S C -0.452 174.145 174.600 -0.004 0.000 0.968 487 S CA 0.380 58.577 58.200 -0.005 0.000 1.215 487 S CB -0.464 62.733 63.200 -0.005 0.000 0.912 487 S HN -0.003 8.282 8.310 -0.006 0.021 0.495 488 S N 0.969 116.666 115.700 -0.005 0.000 2.655 488 S HA 0.027 4.495 4.470 -0.004 0.000 0.265 488 S C 0.549 175.147 174.600 -0.004 0.000 1.240 488 S CA 0.170 58.368 58.200 -0.004 0.000 0.986 488 S CB 0.897 64.095 63.200 -0.004 0.000 0.985 488 S HN -0.148 8.159 8.310 -0.005 0.000 0.562 489 G N 0.000 108.798 108.800 -0.003 0.000 5.446 489 G HA2 0.000 nan 3.960 nan 0.000 0.244 489 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 489 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 489 G HN 0.000 8.288 8.290 -0.003 0.000 0.925