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 3l4f_1_C DATA FIRST_RESID 586 DATA SEQUENCE MEKSLVDTVY ALKDEVQELR QDNKKMKKSL EEEQRARKDL EKLVRKVLKN DATA SEQUENCE MND 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 586 M HA 0.000 nan 4.480 nan 0.000 0.227 586 M C 0.000 176.322 176.300 0.037 0.000 1.140 586 M CA 0.000 55.327 55.300 0.045 0.000 0.988 586 M CB 0.000 32.624 32.600 0.040 0.000 1.302 587 E N 0.987 121.203 120.200 0.026 0.000 2.244 587 E HA 0.120 4.470 4.350 -0.000 0.000 0.196 587 E C 0.186 176.797 176.600 0.019 0.000 0.939 587 E CA 0.397 56.810 56.400 0.021 0.000 0.884 587 E CB 0.222 29.931 29.700 0.015 0.000 0.850 587 E HN 0.361 nan 8.360 nan 0.000 0.481 588 K N 1.776 122.186 120.400 0.017 0.000 2.397 588 K HA 0.129 4.449 4.320 -0.000 0.000 0.265 588 K C 0.746 177.353 176.600 0.011 0.000 0.982 588 K CA 0.619 56.913 56.287 0.011 0.000 0.931 588 K CB 0.295 32.800 32.500 0.008 0.000 0.943 588 K HN 0.210 nan 8.250 nan 0.000 0.501 589 S N 0.541 116.244 115.700 0.004 0.000 3.368 589 S HA -0.273 4.197 4.470 -0.000 0.000 0.632 589 S C 0.647 175.251 174.600 0.007 0.000 2.690 589 S CA 0.681 58.881 58.200 0.000 0.000 3.124 589 S CB -1.343 61.852 63.200 -0.009 0.000 0.317 589 S HN 0.656 nan 8.310 nan 0.000 1.617 590 L N 1.057 122.285 121.223 0.008 0.000 2.664 590 L HA 0.324 4.664 4.340 -0.000 0.000 0.233 590 L C 2.024 178.913 176.870 0.032 0.000 1.113 590 L CA 0.246 55.096 54.840 0.016 0.000 0.896 590 L CB -0.200 41.865 42.059 0.011 0.000 1.163 590 L HN 0.789 nan 8.230 nan 0.000 0.497 591 V N -0.802 119.135 119.914 0.038 0.000 0.565 591 V HA -0.524 3.596 4.120 -0.000 0.000 0.092 591 V C 1.763 177.943 176.094 0.144 0.000 1.978 591 V CA 2.433 64.784 62.300 0.085 0.000 3.460 591 V CB -1.177 30.701 31.823 0.092 0.000 0.751 591 V HN 0.463 nan 8.190 nan 0.000 0.781 592 D N -0.551 119.916 120.400 0.112 0.000 2.149 592 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 592 D C 1.969 178.333 176.300 0.105 0.000 0.972 592 D CA 1.811 55.889 54.000 0.131 0.000 0.835 592 D CB -0.051 40.793 40.800 0.075 0.000 0.966 592 D HN 0.707 nan 8.370 nan 0.000 0.476 593 T N 0.711 115.298 114.554 0.055 0.000 2.788 593 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 593 T C 2.221 176.922 174.700 0.002 0.000 1.044 593 T CA 0.469 62.585 62.100 0.027 0.000 1.139 593 T CB -0.133 68.741 68.868 0.010 0.000 0.867 593 T HN -0.036 nan 8.240 nan 0.000 0.454 594 V N 0.190 120.084 119.914 -0.033 0.000 2.287 594 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 594 V C 2.027 177.992 176.094 -0.216 0.000 1.053 594 V CA 1.710 63.916 62.300 -0.156 0.000 1.027 594 V CB -0.664 30.995 31.823 -0.272 0.000 0.646 594 V HN 0.558 nan 8.190 nan 0.000 0.447 595 Y N 0.126 120.426 120.300 -0.000 0.000 2.263 595 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 595 Y C 2.486 178.386 175.900 -0.000 0.000 1.130 595 Y CA 1.160 59.260 58.100 -0.000 0.000 1.179 595 Y CB -0.681 37.779 38.460 -0.000 0.000 0.998 595 Y HN 0.190 nan 8.280 nan 0.000 0.532 596 A N 0.280 123.176 122.820 0.127 0.000 1.908 596 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 596 A C 2.205 179.811 177.584 0.036 0.000 1.181 596 A CA 1.677 53.757 52.037 0.071 0.000 0.627 596 A CB -1.068 17.962 19.000 0.050 0.000 0.818 596 A HN 0.482 nan 8.150 nan 0.000 0.445 597 L N -0.865 120.363 121.223 0.009 0.000 2.027 597 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 597 L C 2.648 179.510 176.870 -0.014 0.000 1.074 597 L CA 1.869 56.703 54.840 -0.011 0.000 0.745 597 L CB -0.459 41.580 42.059 -0.033 0.000 0.898 597 L HN 0.467 nan 8.230 nan 0.000 0.433 598 K N 0.161 120.544 120.400 -0.030 0.000 2.113 598 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 598 K C 1.626 178.236 176.600 0.017 0.000 1.047 598 K CA 2.029 58.303 56.287 -0.022 0.000 0.928 598 K CB -0.010 32.472 32.500 -0.031 0.000 0.716 598 K HN 0.207 nan 8.250 nan 0.000 0.446 599 D N 0.268 120.690 120.400 0.037 0.000 2.084 599 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 599 D C 1.814 178.127 176.300 0.022 0.000 0.990 599 D CA 1.248 55.272 54.000 0.039 0.000 0.826 599 D CB 0.013 40.842 40.800 0.048 0.000 0.971 599 D HN 0.334 nan 8.370 nan 0.000 0.453 600 E N -0.052 120.158 120.200 0.016 0.000 2.031 600 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 600 E C 2.135 178.738 176.600 0.006 0.000 0.994 600 E CA 0.910 57.316 56.400 0.010 0.000 0.800 600 E CB 0.045 29.749 29.700 0.007 0.000 0.752 600 E HN -0.010 nan 8.360 nan 0.000 0.447 601 V N 1.597 121.512 119.914 0.001 0.000 2.370 601 V HA -0.354 3.766 4.120 -0.000 0.000 0.252 601 V C 2.587 178.682 176.094 0.002 0.000 1.068 601 V CA 2.391 64.690 62.300 -0.002 0.000 1.061 601 V CB -0.784 31.035 31.823 -0.008 0.000 0.656 601 V HN 0.439 nan 8.190 nan 0.000 0.455 602 Q N -0.089 119.714 119.800 0.006 0.000 2.030 602 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 602 Q C 2.440 178.445 176.000 0.008 0.000 0.986 602 Q CA 2.237 58.046 55.803 0.009 0.000 0.843 602 Q CB -0.290 28.458 28.738 0.017 0.000 0.904 602 Q HN 0.731 nan 8.270 nan 0.000 0.420 603 E N 0.235 120.440 120.200 0.009 0.000 2.085 603 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 603 E C 2.204 178.807 176.600 0.005 0.000 0.994 603 E CA 1.223 57.627 56.400 0.007 0.000 0.801 603 E CB -0.180 29.525 29.700 0.008 0.000 0.743 603 E HN 0.476 nan 8.360 nan 0.000 0.453 604 L N 0.184 121.409 121.223 0.004 0.000 2.013 604 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 604 L C 2.932 179.803 176.870 0.002 0.000 1.073 604 L CA 1.465 56.306 54.840 0.002 0.000 0.753 604 L CB -0.447 41.612 42.059 0.000 0.000 0.890 604 L HN 0.074 nan 8.230 nan 0.000 0.432 605 R N 0.163 120.664 120.500 0.002 0.000 2.081 605 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 605 R C 2.336 178.637 176.300 0.002 0.000 1.131 605 R CA 1.458 57.559 56.100 0.002 0.000 0.960 605 R CB -0.356 29.945 30.300 0.002 0.000 0.856 605 R HN 0.418 nan 8.270 nan 0.000 0.436 606 Q N -0.106 119.696 119.800 0.003 0.000 2.135 606 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 606 Q C 1.544 177.545 176.000 0.003 0.000 0.981 606 Q CA 1.583 57.388 55.803 0.004 0.000 0.856 606 Q CB -0.192 28.549 28.738 0.005 0.000 0.902 606 Q HN 0.424 nan 8.270 nan 0.000 0.425 607 D N 0.564 120.965 120.400 0.003 0.000 2.084 607 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 607 D C 1.573 177.874 176.300 0.001 0.000 0.990 607 D CA 1.011 55.013 54.000 0.002 0.000 0.826 607 D CB -0.173 40.628 40.800 0.002 0.000 0.971 607 D HN 0.179 nan 8.370 nan 0.000 0.453 608 N N 0.987 119.688 118.700 0.001 0.000 2.184 608 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 608 N C 1.632 177.143 175.510 0.001 0.000 1.011 608 N CA 0.944 53.995 53.050 0.001 0.000 0.867 608 N CB -0.120 38.368 38.487 0.000 0.000 0.993 608 N HN 0.292 nan 8.380 nan 0.000 0.433 609 K N 0.590 120.990 120.400 0.001 0.000 2.057 609 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 609 K C 1.775 178.376 176.600 0.001 0.000 1.050 609 K CA 0.968 57.255 56.287 0.001 0.000 0.935 609 K CB -0.007 32.494 32.500 0.002 0.000 0.715 609 K HN 0.187 nan 8.250 nan 0.000 0.439 610 K N 0.387 120.787 120.400 0.001 0.000 2.097 610 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 610 K C 2.157 178.758 176.600 0.001 0.000 1.050 610 K CA 1.158 57.446 56.287 0.001 0.000 0.938 610 K CB 0.004 32.505 32.500 0.002 0.000 0.718 610 K HN 0.144 nan 8.250 nan 0.000 0.442 611 M N 0.549 120.150 119.600 0.001 0.000 2.156 611 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 611 M C 2.287 178.588 176.300 0.001 0.000 1.067 611 M CA 1.356 56.656 55.300 0.001 0.000 1.131 611 M CB -0.168 32.432 32.600 0.001 0.000 1.368 611 M HN 0.007 nan 8.290 nan 0.000 0.416 612 K N 0.732 121.133 120.400 0.001 0.000 2.147 612 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 612 K C 2.026 178.626 176.600 0.001 0.000 1.049 612 K CA 1.244 57.532 56.287 0.000 0.000 0.936 612 K CB 0.087 32.587 32.500 0.000 0.000 0.722 612 K HN 0.144 nan 8.250 nan 0.000 0.446 613 K N -0.049 120.352 120.400 0.001 0.000 1.984 613 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 613 K C 2.023 178.624 176.600 0.001 0.000 1.046 613 K CA 1.714 58.002 56.287 0.001 0.000 0.934 613 K CB -0.032 32.468 32.500 0.001 0.000 0.717 613 K HN 0.034 nan 8.250 nan 0.000 0.438 614 S N 2.031 117.732 115.700 0.001 0.000 2.353 614 S HA -0.179 4.290 4.470 -0.000 0.000 0.222 614 S C 1.872 176.473 174.600 0.001 0.000 1.035 614 S CA 1.300 59.501 58.200 0.001 0.000 1.025 614 S CB -0.498 62.702 63.200 0.001 0.000 0.902 614 S HN 0.338 nan 8.310 nan 0.000 0.440 615 L N 1.644 122.868 121.223 0.000 0.000 2.010 615 L HA -0.290 4.050 4.340 -0.000 0.000 0.219 615 L C 2.408 179.278 176.870 0.000 0.000 1.077 615 L CA 1.966 56.807 54.840 0.000 0.000 0.773 615 L CB -0.554 41.505 42.059 0.000 0.000 0.892 615 L HN 0.451 nan 8.230 nan 0.000 0.436 616 E N -0.592 119.608 120.200 0.000 0.000 2.150 616 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 616 E C 1.939 178.539 176.600 0.000 0.000 0.985 616 E CA 1.274 57.674 56.400 0.000 0.000 0.814 616 E CB -0.040 29.661 29.700 0.000 0.000 0.752 616 E HN 0.636 nan 8.360 nan 0.000 0.466 617 E N 0.636 120.836 120.200 0.000 0.000 2.107 617 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 617 E C 1.983 178.583 176.600 0.000 0.000 0.982 617 E CA 0.890 57.290 56.400 0.000 0.000 0.809 617 E CB 0.081 29.781 29.700 0.001 0.000 0.756 617 E HN 0.085 nan 8.360 nan 0.000 0.459 618 E N 1.551 121.751 120.200 0.000 0.000 2.031 618 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 618 E C 1.994 178.594 176.600 0.000 0.000 0.994 618 E CA 1.566 57.966 56.400 0.000 0.000 0.800 618 E CB -0.189 29.511 29.700 0.000 0.000 0.752 618 E HN 0.202 nan 8.360 nan 0.000 0.447 619 Q N -0.230 119.570 119.800 0.000 0.000 2.248 619 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 619 Q C 2.238 178.238 176.000 0.000 0.000 0.984 619 Q CA 1.614 57.417 55.803 0.000 0.000 0.875 619 Q CB -0.060 28.678 28.738 0.000 0.000 0.910 619 Q HN 0.175 nan 8.270 nan 0.000 0.433 620 R N -1.000 119.500 120.500 0.000 0.000 2.100 620 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 620 R C 2.145 178.445 176.300 0.000 0.000 1.091 620 R CA 0.957 57.057 56.100 0.000 0.000 0.986 620 R CB -0.114 30.187 30.300 0.000 0.000 0.888 620 R HN 0.300 nan 8.270 nan 0.000 0.444 621 A N 1.033 123.853 122.820 0.000 0.000 1.898 621 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 621 A C 2.091 179.675 177.584 0.000 0.000 1.181 621 A CA 1.145 53.183 52.037 0.000 0.000 0.620 621 A CB -0.528 18.472 19.000 0.000 0.000 0.819 621 A HN 0.269 nan 8.150 nan 0.000 0.442 622 R N 0.147 120.647 120.500 0.000 0.000 2.103 622 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 622 R C 2.112 178.412 176.300 0.000 0.000 1.132 622 R CA 2.225 58.325 56.100 0.000 0.000 0.925 622 R CB -0.377 29.923 30.300 0.000 0.000 0.842 622 R HN 0.517 nan 8.270 nan 0.000 0.430 623 K N 0.091 120.491 120.400 0.000 0.000 2.103 623 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 623 K C 1.863 178.463 176.600 0.000 0.000 1.048 623 K CA 1.793 58.080 56.287 0.000 0.000 0.930 623 K CB -0.158 32.342 32.500 0.000 0.000 0.716 623 K HN 0.321 nan 8.250 nan 0.000 0.444 624 D N 0.953 121.354 120.400 0.000 0.000 2.123 624 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 624 D C 1.903 178.203 176.300 0.000 0.000 0.992 624 D CA 0.999 54.999 54.000 0.000 0.000 0.833 624 D CB -0.151 40.649 40.800 0.000 0.000 0.954 624 D HN 0.074 nan 8.370 nan 0.000 0.455 625 L N 1.230 122.453 121.223 0.000 0.000 2.056 625 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 625 L C 2.094 178.965 176.870 0.000 0.000 1.078 625 L CA 1.720 56.560 54.840 0.000 0.000 0.749 625 L CB -0.456 41.603 42.059 0.000 0.000 0.901 625 L HN -0.083 nan 8.230 nan 0.000 0.433 626 E N -0.655 119.545 120.200 0.000 0.000 2.331 626 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 626 E C 1.881 178.481 176.600 0.000 0.000 1.008 626 E CA 1.072 57.472 56.400 0.000 0.000 0.843 626 E CB 0.096 29.796 29.700 0.000 0.000 0.761 626 E HN 0.572 nan 8.360 nan 0.000 0.507 627 K N -0.121 120.279 120.400 0.000 0.000 2.029 627 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 627 K C 2.044 178.644 176.600 0.000 0.000 1.042 627 K CA 0.556 56.843 56.287 0.000 0.000 0.949 627 K CB -0.216 32.284 32.500 0.000 0.000 0.740 627 K HN 0.055 nan 8.250 nan 0.000 0.442 628 L N 1.418 122.641 121.223 0.000 0.000 2.283 628 L HA -0.216 4.124 4.340 -0.000 0.000 0.217 628 L C 1.847 178.717 176.870 0.000 0.000 1.104 628 L CA 1.406 56.246 54.840 0.000 0.000 0.772 628 L CB -0.165 41.894 42.059 0.000 0.000 0.899 628 L HN -0.017 nan 8.230 nan 0.000 0.439 629 V N -1.367 118.547 119.914 0.000 0.000 2.599 629 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 629 V C 2.425 178.519 176.094 0.000 0.000 1.046 629 V CA 1.162 63.462 62.300 0.000 0.000 1.065 629 V CB -0.346 31.477 31.823 0.000 0.000 0.703 629 V HN 0.377 nan 8.190 nan 0.000 0.464 630 R N 0.003 120.503 120.500 0.000 0.000 2.241 630 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 630 R C 2.203 178.503 176.300 0.000 0.000 1.101 630 R CA 0.654 56.755 56.100 0.000 0.000 0.995 630 R CB -0.116 30.184 30.300 0.000 0.000 0.870 630 R HN 0.399 nan 8.270 nan 0.000 0.463 631 K N 0.503 120.903 120.400 0.000 0.000 1.965 631 K HA -0.078 4.242 4.320 -0.000 0.000 0.214 631 K C 1.560 178.160 176.600 0.000 0.000 1.046 631 K CA 1.484 57.771 56.287 0.000 0.000 0.944 631 K CB -0.605 31.895 32.500 0.000 0.000 0.726 631 K HN 0.145 nan 8.250 nan 0.000 0.441 632 V N 0.739 120.653 119.914 0.000 0.000 3.102 632 V HA 0.096 4.216 4.120 -0.000 0.000 0.371 632 V C 1.142 177.236 176.094 0.000 0.000 1.414 632 V CA 0.355 62.655 62.300 0.000 0.000 1.565 632 V CB -0.889 30.934 31.823 0.000 0.000 1.273 632 V HN 0.211 nan 8.190 nan 0.000 0.478 633 L N -0.182 121.041 121.223 0.000 0.000 2.598 633 L HA 0.427 4.767 4.340 -0.000 0.000 0.205 633 L C 2.000 178.870 176.870 0.000 0.000 1.054 633 L CA 0.901 55.741 54.840 0.000 0.000 0.934 633 L CB 0.225 42.285 42.059 0.000 0.000 1.704 633 L HN 0.217 nan 8.230 nan 0.000 0.491 634 K N -0.546 119.854 120.400 0.000 0.000 2.284 634 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 634 K C 1.181 177.781 176.600 0.000 0.000 1.048 634 K CA 0.790 57.077 56.287 0.000 0.000 0.987 634 K CB 0.248 32.748 32.500 0.000 0.000 0.800 634 K HN 0.279 nan 8.250 nan 0.000 0.486 635 N N 0.480 119.180 118.700 0.000 0.000 2.174 635 N HA 0.018 4.758 4.740 -0.000 0.000 0.191 635 N C 1.102 176.612 175.510 0.000 0.000 1.059 635 N CA 1.582 54.632 53.050 0.000 0.000 0.889 635 N CB -0.105 38.382 38.487 0.000 0.000 1.069 635 N HN -0.028 nan 8.380 nan 0.000 0.461 636 M N -1.409 118.191 119.600 0.000 0.000 7.258 636 M HA -0.352 4.128 4.480 -0.000 0.000 0.283 636 M C -0.786 175.514 176.300 0.000 0.000 0.478 636 M CA 1.932 57.232 55.300 0.000 0.000 1.303 636 M CB -0.944 31.656 32.600 0.000 0.000 0.487 636 M HN 0.326 nan 8.290 nan 0.000 0.442 637 N N 1.317 120.017 118.700 0.000 0.000 2.732 637 N HA 0.359 5.099 4.740 -0.000 0.000 0.235 637 N C -1.624 173.886 175.510 0.000 0.000 1.466 637 N CA -0.038 53.012 53.050 0.000 0.000 0.751 637 N CB 1.168 39.655 38.487 0.000 0.000 1.317 637 N HN 0.412 nan 8.380 nan 0.000 0.525 638 D N 0.000 120.400 120.400 0.000 0.000 0.000 638 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 638 D CA 0.000 54.000 54.000 0.000 0.000 0.000 638 D CB 0.000 40.800 40.800 0.000 0.000 0.000 638 D HN 0.000 nan 8.370 nan 0.000 0.000