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 2w6b_1_A DATA FIRST_RESID 587 DATA SEQUENCE SKSLVDTVYA LKDEVQELRQ DNKKXKKSLE EEQRARKDLE KLVRKVLKNX DATA SEQUENCE ND 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 587 S HA 0.000 nan 4.470 nan 0.000 0.327 587 S C 0.000 174.604 174.600 0.007 0.000 1.055 587 S CA 0.000 58.205 58.200 0.007 0.000 1.107 587 S CB 0.000 63.207 63.200 0.011 0.000 0.593 588 K N 2.844 123.244 120.400 0.000 0.000 2.000 588 K HA -0.122 4.200 4.320 0.003 0.000 0.218 588 K C 2.447 179.050 176.600 0.005 0.000 1.053 588 K CA 2.914 59.199 56.287 -0.004 0.000 0.946 588 K CB -1.744 30.752 32.500 -0.007 0.000 0.723 588 K HN 1.186 nan 8.250 nan 0.000 0.446 589 S N 0.236 115.942 115.700 0.009 0.000 2.368 589 S HA -0.113 4.359 4.470 0.003 0.000 0.225 589 S C 2.131 176.747 174.600 0.026 0.000 1.030 589 S CA 1.555 59.764 58.200 0.016 0.000 0.999 589 S CB -0.359 62.849 63.200 0.012 0.000 0.844 589 S HN 0.574 nan 8.310 nan 0.000 0.459 590 L N 1.901 123.139 121.223 0.026 0.000 2.013 590 L HA -0.019 4.323 4.340 0.003 0.000 0.212 590 L C 2.327 179.232 176.870 0.057 0.000 1.073 590 L CA 1.900 56.761 54.840 0.034 0.000 0.753 590 L CB -0.942 41.133 42.059 0.028 0.000 0.890 590 L HN 0.273 nan 8.230 nan 0.000 0.432 591 V N 0.253 120.203 119.914 0.059 0.000 2.548 591 V HA -0.204 3.918 4.120 0.003 0.000 0.249 591 V C 2.681 178.856 176.094 0.136 0.000 1.055 591 V CA 1.761 64.121 62.300 0.100 0.000 1.065 591 V CB -1.550 30.292 31.823 0.032 0.000 0.681 591 V HN 0.711 nan 8.190 nan 0.000 0.462 592 D N 0.632 121.076 120.400 0.073 0.000 2.078 592 D HA -0.259 4.384 4.640 0.003 0.000 0.193 592 D C 2.169 178.530 176.300 0.102 0.000 0.990 592 D CA 2.388 56.432 54.000 0.074 0.000 0.827 592 D CB -1.131 39.691 40.800 0.037 0.000 0.975 592 D HN 0.597 nan 8.370 nan 0.000 0.451 593 T N -0.380 114.217 114.554 0.072 0.000 2.759 593 T HA -0.145 4.207 4.350 0.003 0.000 0.269 593 T C 2.311 177.046 174.700 0.058 0.000 1.042 593 T CA 1.730 63.862 62.100 0.055 0.000 1.140 593 T CB -0.608 68.280 68.868 0.034 0.000 0.864 593 T HN 0.363 nan 8.240 nan 0.000 0.455 594 V N 0.112 120.076 119.914 0.085 0.000 2.307 594 V HA -0.148 3.974 4.120 0.003 0.000 0.245 594 V C 2.323 178.403 176.094 -0.023 0.000 1.045 594 V CA 1.451 63.771 62.300 0.033 0.000 1.024 594 V CB -1.023 30.833 31.823 0.054 0.000 0.651 594 V HN 0.396 nan 8.190 nan 0.000 0.449 595 Y N 0.732 121.032 120.300 -0.000 0.000 2.373 595 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 595 Y C 2.538 178.438 175.900 -0.000 0.000 1.129 595 Y CA 0.856 58.956 58.100 -0.000 0.000 1.226 595 Y CB -0.835 37.625 38.460 -0.000 0.000 1.000 595 Y HN 0.169 nan 8.280 nan 0.000 0.549 596 A N -0.187 122.709 122.820 0.126 0.000 1.978 596 A HA -0.161 4.161 4.320 0.003 0.000 0.220 596 A C 2.220 179.818 177.584 0.024 0.000 1.170 596 A CA 1.465 53.539 52.037 0.063 0.000 0.636 596 A CB -0.828 18.203 19.000 0.051 0.000 0.810 596 A HN 0.478 nan 8.150 nan 0.000 0.448 597 L N -1.256 119.967 121.223 -0.000 0.000 2.162 597 L HA -0.105 4.237 4.340 0.003 0.000 0.205 597 L C 3.211 180.049 176.870 -0.055 0.000 1.086 597 L CA 1.343 56.166 54.840 -0.028 0.000 0.778 597 L CB -0.580 41.456 42.059 -0.038 0.000 0.928 597 L HN 0.543 nan 8.230 nan 0.000 0.446 598 K N -0.245 120.094 120.400 -0.101 0.000 2.057 598 K HA -0.229 4.093 4.320 0.003 0.000 0.207 598 K C 1.665 178.233 176.600 -0.053 0.000 1.049 598 K CA 1.845 58.057 56.287 -0.125 0.000 0.931 598 K CB -0.848 31.501 32.500 -0.252 0.000 0.714 598 K HN 0.313 nan 8.250 nan 0.000 0.440 599 D N 0.342 120.733 120.400 -0.016 0.000 2.088 599 D HA -0.165 4.477 4.640 0.003 0.000 0.191 599 D C 1.989 178.287 176.300 -0.003 0.000 0.992 599 D CA 1.662 55.666 54.000 0.006 0.000 0.831 599 D CB -0.162 40.653 40.800 0.025 0.000 0.973 599 D HN 0.654 nan 8.370 nan 0.000 0.447 600 E N 0.167 120.365 120.200 -0.004 0.000 2.114 600 E HA -0.168 4.184 4.350 0.003 0.000 0.199 600 E C 2.291 178.884 176.600 -0.012 0.000 1.008 600 E CA 0.766 57.163 56.400 -0.006 0.000 0.810 600 E CB 0.008 29.704 29.700 -0.006 0.000 0.739 600 E HN 0.101 nan 8.360 nan 0.000 0.456 601 V N 1.273 121.174 119.914 -0.021 0.000 2.358 601 V HA -0.246 3.876 4.120 0.003 0.000 0.246 601 V C 2.502 178.585 176.094 -0.019 0.000 1.047 601 V CA 1.617 63.903 62.300 -0.023 0.000 1.035 601 V CB -0.441 31.361 31.823 -0.035 0.000 0.658 601 V HN 0.300 nan 8.190 nan 0.000 0.452 602 Q N 0.398 120.187 119.800 -0.019 0.000 2.061 602 Q HA -0.277 4.065 4.340 0.003 0.000 0.204 602 Q C 2.146 178.141 176.000 -0.007 0.000 0.984 602 Q CA 2.227 58.022 55.803 -0.013 0.000 0.846 602 Q CB -0.188 28.545 28.738 -0.009 0.000 0.902 602 Q HN 0.739 nan 8.270 nan 0.000 0.421 603 E N 0.039 120.236 120.200 -0.005 0.000 2.265 603 E HA -0.104 4.248 4.350 0.003 0.000 0.196 603 E C 2.074 178.672 176.600 -0.004 0.000 0.996 603 E CA 0.437 56.836 56.400 -0.002 0.000 0.832 603 E CB 0.074 29.774 29.700 -0.000 0.000 0.756 603 E HN 0.330 nan 8.360 nan 0.000 0.491 604 L N 0.247 121.466 121.223 -0.006 0.000 2.068 604 L HA -0.077 4.265 4.340 0.003 0.000 0.204 604 L C 2.460 179.326 176.870 -0.007 0.000 1.076 604 L CA 1.005 55.841 54.840 -0.007 0.000 0.753 604 L CB -0.374 41.680 42.059 -0.009 0.000 0.910 604 L HN 0.118 nan 8.230 nan 0.000 0.439 605 R N -0.067 120.429 120.500 -0.008 0.000 2.103 605 R HA -0.271 4.071 4.340 0.003 0.000 0.242 605 R C 2.193 178.490 176.300 -0.005 0.000 1.142 605 R CA 1.787 57.883 56.100 -0.007 0.000 0.960 605 R CB -0.310 29.985 30.300 -0.009 0.000 0.858 605 R HN 0.346 nan 8.270 nan 0.000 0.439 606 Q N 0.747 120.544 119.800 -0.004 0.000 2.112 606 Q HA -0.203 4.139 4.340 0.003 0.000 0.206 606 Q C 1.357 177.356 176.000 -0.002 0.000 0.987 606 Q CA 2.073 57.875 55.803 -0.002 0.000 0.858 606 Q CB 0.010 28.747 28.738 -0.001 0.000 0.905 606 Q HN 0.246 nan 8.270 nan 0.000 0.420 607 D N -0.807 119.592 120.400 -0.002 0.000 2.162 607 D HA -0.076 4.566 4.640 0.003 0.000 0.203 607 D C 1.501 177.800 176.300 -0.002 0.000 0.967 607 D CA 0.690 54.688 54.000 -0.002 0.000 0.840 607 D CB -0.282 40.517 40.800 -0.002 0.000 0.972 607 D HN 0.252 nan 8.370 nan 0.000 0.482 608 N N 1.385 120.083 118.700 -0.003 0.000 2.018 608 N HA -0.185 4.557 4.740 0.003 0.000 0.196 608 N C 1.591 177.100 175.510 -0.003 0.000 1.043 608 N CA 0.924 53.972 53.050 -0.003 0.000 0.856 608 N CB -0.322 38.163 38.487 -0.004 0.000 1.042 608 N HN 0.175 nan 8.380 nan 0.000 0.423 609 K N 1.918 122.317 120.400 -0.003 0.000 2.030 609 K HA -0.241 4.081 4.320 0.003 0.000 0.222 609 K C 0.508 177.107 176.600 -0.002 0.000 1.056 609 K CA 1.437 57.723 56.287 -0.002 0.000 0.957 609 K CB -0.394 32.105 32.500 -0.002 0.000 0.727 609 K HN 0.469 nan 8.250 nan 0.000 0.452 613 K N 0.837 121.237 120.400 -0.001 0.000 2.025 613 K HA -0.065 4.257 4.320 0.003 0.000 0.207 613 K C 1.594 178.193 176.600 -0.001 0.000 1.049 613 K CA 2.066 58.352 56.287 -0.001 0.000 0.933 613 K CB -0.022 32.478 32.500 -0.001 0.000 0.714 613 K HN 0.284 nan 8.250 nan 0.000 0.438 614 S N 0.188 115.888 115.700 -0.001 0.000 2.503 614 S HA 0.014 4.486 4.470 0.003 0.000 0.217 614 S C 1.946 176.546 174.600 -0.001 0.000 0.999 614 S CA -0.111 58.089 58.200 -0.001 0.000 0.914 614 S CB -0.085 63.115 63.200 -0.001 0.000 0.782 614 S HN 0.303 nan 8.310 nan 0.000 0.520 615 L N 1.337 122.559 121.223 -0.001 0.000 2.017 615 L HA -0.072 4.270 4.340 0.003 0.000 0.208 615 L C 2.670 179.539 176.870 -0.001 0.000 1.073 615 L CA 1.832 56.671 54.840 -0.001 0.000 0.745 615 L CB -0.357 41.701 42.059 -0.001 0.000 0.894 615 L HN 0.392 nan 8.230 nan 0.000 0.432 616 E N -0.473 119.726 120.200 -0.001 0.000 2.150 616 E HA -0.269 4.083 4.350 0.003 0.000 0.193 616 E C 1.954 178.553 176.600 -0.001 0.000 0.985 616 E CA 1.156 57.556 56.400 -0.001 0.000 0.814 616 E CB 0.097 29.797 29.700 -0.001 0.000 0.752 616 E HN 0.453 nan 8.360 nan 0.000 0.466 617 E N 0.393 120.592 120.200 -0.001 0.000 2.150 617 E HA -0.200 4.153 4.350 0.003 0.000 0.193 617 E C 1.774 178.374 176.600 -0.000 0.000 0.985 617 E CA 0.874 57.274 56.400 -0.000 0.000 0.814 617 E CB 0.120 29.820 29.700 -0.000 0.000 0.752 617 E HN 0.061 nan 8.360 nan 0.000 0.466 618 E N 0.571 120.771 120.200 -0.001 0.000 2.072 618 E HA -0.153 4.199 4.350 0.003 0.000 0.190 618 E C 1.787 178.387 176.600 -0.001 0.000 0.982 618 E CA 1.263 57.662 56.400 -0.001 0.000 0.803 618 E CB -0.025 29.674 29.700 -0.001 0.000 0.755 618 E HN 0.259 nan 8.360 nan 0.000 0.453 619 Q N -0.055 119.744 119.800 -0.001 0.000 2.077 619 Q HA -0.251 4.091 4.340 0.003 0.000 0.206 619 Q C 2.381 178.380 176.000 -0.001 0.000 0.989 619 Q CA 2.056 57.859 55.803 -0.001 0.000 0.853 619 Q CB -0.290 28.448 28.738 -0.001 0.000 0.907 619 Q HN 0.171 nan 8.270 nan 0.000 0.418 620 R N 0.333 120.833 120.500 -0.000 0.000 2.066 620 R HA -0.121 4.221 4.340 0.003 0.000 0.232 620 R C 2.208 178.507 176.300 -0.000 0.000 1.131 620 R CA 1.277 57.377 56.100 -0.000 0.000 0.955 620 R CB -0.319 29.981 30.300 -0.000 0.000 0.851 620 R HN 0.234 nan 8.270 nan 0.000 0.432 621 A N 1.377 124.197 122.820 -0.000 0.000 1.940 621 A HA -0.233 4.089 4.320 0.003 0.000 0.219 621 A C 2.134 179.718 177.584 -0.000 0.000 1.176 621 A CA 1.880 53.917 52.037 -0.000 0.000 0.631 621 A CB -0.473 18.527 19.000 -0.000 0.000 0.814 621 A HN 0.577 nan 8.150 nan 0.000 0.446 622 R N -0.560 119.940 120.500 -0.000 0.000 2.140 622 R HA 0.163 4.505 4.340 0.003 0.000 0.213 622 R C 1.805 178.105 176.300 -0.000 0.000 1.059 622 R CA 1.478 57.578 56.100 -0.000 0.000 1.000 622 R CB -0.462 29.838 30.300 -0.000 0.000 0.910 622 R HN 0.321 nan 8.270 nan 0.000 0.455 623 K N 0.716 121.116 120.400 -0.000 0.000 2.103 623 K HA -0.129 4.193 4.320 0.003 0.000 0.207 623 K C 1.238 177.837 176.600 -0.000 0.000 1.048 623 K CA 1.911 58.197 56.287 -0.000 0.000 0.930 623 K CB -0.116 32.383 32.500 -0.000 0.000 0.716 623 K HN 0.260 nan 8.250 nan 0.000 0.444 624 D N 0.603 121.003 120.400 -0.000 0.000 2.218 624 D HA -0.159 4.483 4.640 0.003 0.000 0.204 624 D C 1.738 178.038 176.300 -0.000 0.000 0.976 624 D CA 0.728 54.728 54.000 -0.000 0.000 0.853 624 D CB 0.043 40.842 40.800 -0.000 0.000 0.939 624 D HN 0.181 nan 8.370 nan 0.000 0.481 625 L N 0.569 121.792 121.223 -0.000 0.000 2.072 625 L HA -0.131 4.211 4.340 0.003 0.000 0.205 625 L C 2.144 179.014 176.870 -0.000 0.000 1.079 625 L CA 1.143 55.983 54.840 -0.000 0.000 0.752 625 L CB -0.085 41.974 42.059 -0.000 0.000 0.906 625 L HN -0.038 nan 8.230 nan 0.000 0.436 626 E N -0.324 119.876 120.200 -0.000 0.000 2.097 626 E HA -0.255 4.097 4.350 0.003 0.000 0.196 626 E C 2.097 178.697 176.600 -0.000 0.000 1.000 626 E CA 1.238 57.637 56.400 -0.000 0.000 0.804 626 E CB 0.132 29.832 29.700 -0.000 0.000 0.740 626 E HN 0.257 nan 8.360 nan 0.000 0.454 627 K N 0.724 121.124 120.400 -0.000 0.000 1.987 627 K HA -0.188 4.134 4.320 0.003 0.000 0.216 627 K C 2.262 178.862 176.600 -0.000 0.000 1.051 627 K CA 1.211 57.497 56.287 -0.000 0.000 0.942 627 K CB -1.009 31.491 32.500 -0.000 0.000 0.722 627 K HN 0.197 nan 8.250 nan 0.000 0.444 628 L N 0.743 121.966 121.223 -0.000 0.000 1.997 628 L HA -0.258 4.084 4.340 0.003 0.000 0.216 628 L C 2.580 179.450 176.870 -0.000 0.000 1.074 628 L CA 1.358 56.198 54.840 -0.000 0.000 0.763 628 L CB -0.781 41.278 42.059 -0.000 0.000 0.890 628 L HN -0.047 nan 8.230 nan 0.000 0.434 629 V N -0.575 119.338 119.914 -0.000 0.000 2.332 629 V HA -0.293 3.829 4.120 0.003 0.000 0.248 629 V C 2.680 178.774 176.094 -0.000 0.000 1.055 629 V CA 1.730 64.030 62.300 -0.000 0.000 1.038 629 V CB -0.535 31.287 31.823 -0.000 0.000 0.651 629 V HN 0.368 nan 8.190 nan 0.000 0.450 630 R N 0.806 121.306 120.500 -0.000 0.000 2.081 630 R HA -0.090 4.252 4.340 0.003 0.000 0.235 630 R C 2.479 178.779 176.300 -0.000 0.000 1.131 630 R CA 1.849 57.949 56.100 -0.000 0.000 0.960 630 R CB -1.101 29.199 30.300 -0.000 0.000 0.856 630 R HN 0.582 nan 8.270 nan 0.000 0.436 631 K N 0.410 120.810 120.400 -0.000 0.000 2.063 631 K HA -0.089 4.234 4.320 0.003 0.000 0.208 631 K C 2.202 178.802 176.600 -0.000 0.000 1.048 631 K CA 1.877 58.164 56.287 -0.000 0.000 0.928 631 K CB -1.256 31.244 32.500 -0.000 0.000 0.713 631 K HN 0.084 nan 8.250 nan 0.000 0.442 632 V N 1.417 121.331 119.914 -0.000 0.000 2.255 632 V HA -0.270 3.852 4.120 0.003 0.000 0.247 632 V C 2.586 178.680 176.094 -0.000 0.000 1.051 632 V CA 2.097 64.397 62.300 -0.000 0.000 1.018 632 V CB -0.492 31.331 31.823 -0.000 0.000 0.641 632 V HN 0.555 nan 8.190 nan 0.000 0.445 633 L N 0.273 121.496 121.223 -0.000 0.000 2.083 633 L HA -0.142 4.200 4.340 0.003 0.000 0.209 633 L C 2.376 179.246 176.870 -0.000 0.000 1.083 633 L CA 1.954 56.794 54.840 -0.000 0.000 0.752 633 L CB -0.777 41.282 42.059 -0.000 0.000 0.899 633 L HN 0.417 nan 8.230 nan 0.000 0.433 634 K N 0.526 120.926 120.400 -0.000 0.000 2.708 634 K HA 0.357 4.679 4.320 0.003 0.000 0.219 634 K C 0.229 176.829 176.600 -0.000 0.000 1.068 634 K CA 0.696 56.983 56.287 -0.000 0.000 1.212 634 K CB -1.599 30.901 32.500 -0.000 0.000 0.978 634 K HN 0.585 nan 8.250 nan 0.000 0.475 638 D N 0.000 120.400 120.400 -0.000 0.000 6.856 638 D HA 0.000 4.642 4.640 0.003 0.000 0.175 638 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 638 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 638 D HN 0.000 nan 8.370 nan 0.000 0.683