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 2siv_1_C DATA FIRST_RESID 546 DATA SEQUENCE AGIVQQQQQL LDVVKRQQEL LRLTVWGTKN LQTRVT 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 546 A HA 0.000 nan 4.320 nan 0.000 0.244 546 A C 0.000 177.584 177.584 -0.000 0.000 1.274 546 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 546 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 547 G N 0.046 108.846 108.800 -0.000 0.000 2.539 547 G HA2 0.183 4.143 3.960 -0.000 0.000 0.215 547 G HA3 0.183 4.143 3.960 -0.000 0.000 0.215 547 G C 1.337 176.237 174.900 -0.000 0.000 1.141 547 G CA 1.150 46.250 45.100 -0.000 0.000 0.806 547 G HN 0.308 nan 8.290 nan 0.000 0.533 548 I N 1.678 122.248 120.570 -0.000 0.000 2.333 548 I HA -0.097 4.073 4.170 -0.000 0.000 0.246 548 I C 3.015 179.133 176.117 0.000 0.000 1.106 548 I CA 1.110 62.410 61.300 0.000 0.000 1.411 548 I CB -0.539 37.461 38.000 0.000 0.000 1.082 548 I HN 0.167 nan 8.210 nan 0.000 0.420 549 V N -0.865 119.049 119.914 -0.000 0.000 2.427 549 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 549 V C 2.380 178.474 176.094 -0.000 0.000 1.051 549 V CA 1.640 63.940 62.300 -0.000 0.000 1.048 549 V CB -1.210 30.613 31.823 -0.000 0.000 0.666 549 V HN 0.383 nan 8.190 nan 0.000 0.456 550 Q N 0.264 120.063 119.800 -0.000 0.000 2.084 550 Q HA -0.301 4.039 4.340 -0.000 0.000 0.202 550 Q C 2.428 178.427 176.000 -0.000 0.000 0.978 550 Q CA 2.326 58.129 55.803 -0.000 0.000 0.844 550 Q CB -0.254 28.484 28.738 -0.001 0.000 0.898 550 Q HN 0.731 nan 8.270 nan 0.000 0.426 551 Q N 0.085 119.885 119.800 -0.000 0.000 2.167 551 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 551 Q C 1.757 177.756 176.000 -0.000 0.000 0.970 551 Q CA 1.637 57.440 55.803 -0.000 0.000 0.855 551 Q CB 0.076 28.814 28.738 -0.000 0.000 0.911 551 Q HN 0.460 nan 8.270 nan 0.000 0.438 552 Q N -0.731 119.069 119.800 -0.000 0.000 2.119 552 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 552 Q C 1.905 177.905 176.000 -0.000 0.000 0.972 552 Q CA 1.553 57.356 55.803 0.000 0.000 0.847 552 Q CB 0.002 28.740 28.738 0.000 0.000 0.903 552 Q HN 0.408 nan 8.270 nan 0.000 0.433 553 Q N 0.388 120.188 119.800 -0.000 0.000 2.119 553 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 553 Q C 1.705 177.704 176.000 -0.001 0.000 0.972 553 Q CA 1.548 57.351 55.803 -0.001 0.000 0.847 553 Q CB 0.142 28.880 28.738 -0.001 0.000 0.903 553 Q HN 0.338 nan 8.270 nan 0.000 0.433 554 Q N -0.950 118.850 119.800 -0.001 0.000 2.123 554 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 554 Q C 1.700 177.699 176.000 -0.001 0.000 0.966 554 Q CA 0.852 56.654 55.803 -0.001 0.000 0.845 554 Q CB 0.041 28.779 28.738 -0.001 0.000 0.907 554 Q HN 0.313 nan 8.270 nan 0.000 0.439 555 L N 0.369 121.592 121.223 -0.000 0.000 2.056 555 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 555 L C 1.996 178.866 176.870 0.000 0.000 1.078 555 L CA 1.416 56.256 54.840 0.000 0.000 0.749 555 L CB -0.705 41.355 42.059 0.001 0.000 0.901 555 L HN 0.277 nan 8.230 nan 0.000 0.433 556 L N -1.287 119.936 121.223 0.000 0.000 2.217 556 L HA -0.097 4.242 4.340 -0.000 0.000 0.211 556 L C 1.913 178.783 176.870 -0.000 0.000 1.107 556 L CA 1.490 56.330 54.840 0.000 0.000 0.783 556 L CB -0.609 41.450 42.059 0.000 0.000 0.919 556 L HN 0.171 nan 8.230 nan 0.000 0.442 557 D N -0.872 119.528 120.400 -0.001 0.000 2.123 557 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 557 D C 2.292 178.591 176.300 -0.002 0.000 0.976 557 D CA 1.528 55.528 54.000 -0.002 0.000 0.831 557 D CB -0.064 40.734 40.800 -0.002 0.000 0.974 557 D HN 0.286 nan 8.370 nan 0.000 0.469 558 V N 0.093 120.006 119.914 -0.001 0.000 2.453 558 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 558 V C 2.246 178.340 176.094 0.000 0.000 1.048 558 V CA 1.036 63.335 62.300 -0.001 0.000 1.049 558 V CB -0.043 31.780 31.823 -0.000 0.000 0.672 558 V HN -0.005 nan 8.190 nan 0.000 0.457 559 V N -0.113 119.801 119.914 0.001 0.000 2.594 559 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 559 V C 2.445 178.540 176.094 0.002 0.000 1.069 559 V CA 2.329 64.630 62.300 0.002 0.000 1.082 559 V CB -0.627 31.198 31.823 0.002 0.000 0.680 559 V HN 0.536 nan 8.190 nan 0.000 0.469 560 K N -0.491 119.909 120.400 0.000 0.000 2.062 560 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 560 K C 2.427 179.027 176.600 -0.001 0.000 1.051 560 K CA 0.902 57.189 56.287 -0.000 0.000 0.941 560 K CB -0.052 32.447 32.500 -0.002 0.000 0.719 560 K HN 0.231 nan 8.250 nan 0.000 0.440 561 R N 0.447 120.945 120.500 -0.002 0.000 2.115 561 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 561 R C 2.186 178.485 176.300 -0.001 0.000 1.111 561 R CA 1.226 57.323 56.100 -0.004 0.000 0.976 561 R CB -0.385 29.913 30.300 -0.004 0.000 0.870 561 R HN 0.333 nan 8.270 nan 0.000 0.445 562 Q N 0.761 120.562 119.800 0.001 0.000 2.170 562 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 562 Q C 2.009 178.012 176.000 0.006 0.000 0.976 562 Q CA 1.510 57.316 55.803 0.004 0.000 0.858 562 Q CB 0.050 28.791 28.738 0.005 0.000 0.907 562 Q HN 0.105 nan 8.270 nan 0.000 0.433 563 Q N 0.575 120.378 119.800 0.005 0.000 2.083 563 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 563 Q C 1.505 177.510 176.000 0.008 0.000 0.969 563 Q CA 1.987 57.794 55.803 0.008 0.000 0.838 563 Q CB -0.012 28.730 28.738 0.007 0.000 0.900 563 Q HN 0.509 nan 8.270 nan 0.000 0.436 564 E N -0.489 119.712 120.200 0.001 0.000 2.085 564 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 564 E C 1.767 178.365 176.600 -0.002 0.000 0.994 564 E CA 1.221 57.618 56.400 -0.005 0.000 0.801 564 E CB -0.196 29.497 29.700 -0.013 0.000 0.743 564 E HN 0.272 nan 8.360 nan 0.000 0.453 565 L N 0.632 121.856 121.223 0.002 0.000 2.156 565 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 565 L C 2.002 178.885 176.870 0.021 0.000 1.095 565 L CA 1.161 56.005 54.840 0.007 0.000 0.770 565 L CB -0.301 41.762 42.059 0.006 0.000 0.914 565 L HN 0.132 nan 8.230 nan 0.000 0.439 566 L N -0.198 121.039 121.223 0.022 0.000 2.056 566 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 566 L C 2.689 179.586 176.870 0.046 0.000 1.078 566 L CA 1.667 56.526 54.840 0.031 0.000 0.749 566 L CB -0.787 41.286 42.059 0.024 0.000 0.901 566 L HN 0.276 nan 8.230 nan 0.000 0.433 567 R N -1.019 119.506 120.500 0.042 0.000 2.081 567 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 567 R C 2.284 178.643 176.300 0.099 0.000 1.131 567 R CA 1.454 57.591 56.100 0.061 0.000 0.960 567 R CB -0.493 29.830 30.300 0.039 0.000 0.856 567 R HN 0.347 nan 8.270 nan 0.000 0.436 568 L N 0.083 121.344 121.223 0.064 0.000 2.083 568 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 568 L C 2.065 179.039 176.870 0.173 0.000 1.083 568 L CA 1.364 56.249 54.840 0.074 0.000 0.752 568 L CB -0.485 41.575 42.059 0.002 0.000 0.899 568 L HN 0.295 nan 8.230 nan 0.000 0.433 569 T N -1.331 113.297 114.554 0.123 0.000 2.942 569 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 569 T C 1.924 176.698 174.700 0.123 0.000 1.062 569 T CA 0.712 62.883 62.100 0.117 0.000 1.139 569 T CB 0.033 68.942 68.868 0.069 0.000 0.883 569 T HN 0.053 nan 8.240 nan 0.000 0.468 570 V N 0.139 120.126 119.914 0.122 0.000 2.667 570 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 570 V C 1.939 178.106 176.094 0.122 0.000 1.065 570 V CA 0.976 63.332 62.300 0.094 0.000 1.083 570 V CB -0.491 31.379 31.823 0.078 0.000 0.692 570 V HN 0.654 nan 8.190 nan 0.000 0.468 571 W N 1.338 122.638 121.300 -0.000 0.000 2.379 571 W HA -0.028 4.632 4.660 -0.000 0.000 0.307 571 W C 2.278 178.797 176.519 -0.000 0.000 1.200 571 W CA 1.718 59.063 57.345 -0.000 0.000 1.297 571 W CB -0.578 28.882 29.460 -0.000 0.000 1.140 571 W HN 0.220 nan 8.180 nan 0.000 0.507 572 G N -0.252 108.731 108.800 0.305 0.000 2.421 572 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 572 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 572 G C 1.386 176.222 174.900 -0.107 0.000 1.171 572 G CA 1.783 46.936 45.100 0.090 0.000 0.775 572 G HN 0.292 nan 8.290 nan 0.000 0.543 573 T N 0.571 115.103 114.554 -0.036 0.000 2.759 573 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 573 T C 2.297 176.928 174.700 -0.115 0.000 1.042 573 T CA 1.479 63.545 62.100 -0.056 0.000 1.140 573 T CB -0.118 68.742 68.868 -0.014 0.000 0.864 573 T HN 0.287 nan 8.240 nan 0.000 0.455 574 K N 0.899 121.203 120.400 -0.160 0.000 2.025 574 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 574 K C 2.503 178.934 176.600 -0.282 0.000 1.049 574 K CA 0.865 57.037 56.287 -0.193 0.000 0.933 574 K CB -0.164 32.220 32.500 -0.193 0.000 0.714 574 K HN 0.207 nan 8.250 nan 0.000 0.438 575 N N 1.260 119.670 118.700 -0.484 0.000 2.084 575 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 575 N C 1.845 177.180 175.510 -0.292 0.000 1.030 575 N CA 1.234 53.965 53.050 -0.531 0.000 0.849 575 N CB -0.043 37.855 38.487 -0.981 0.000 1.012 575 N HN 0.113 nan 8.380 nan 0.000 0.423 576 L N 0.872 121.962 121.223 -0.222 0.000 2.093 576 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 576 L C 2.763 179.572 176.870 -0.103 0.000 1.085 576 L CA 1.189 55.953 54.840 -0.126 0.000 0.755 576 L CB -0.442 41.568 42.059 -0.082 0.000 0.904 576 L HN 0.290 nan 8.230 nan 0.000 0.435 577 Q N -0.275 119.460 119.800 -0.109 0.000 2.084 577 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 577 Q C 1.922 177.874 176.000 -0.081 0.000 0.978 577 Q CA 2.542 58.296 55.803 -0.082 0.000 0.844 577 Q CB -0.473 28.217 28.738 -0.079 0.000 0.898 577 Q HN 0.264 nan 8.270 nan 0.000 0.426 578 T N 0.275 114.766 114.554 -0.105 0.000 2.720 578 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 578 T C 1.679 176.336 174.700 -0.070 0.000 1.037 578 T CA 1.708 63.754 62.100 -0.090 0.000 1.144 578 T CB -0.122 68.678 68.868 -0.113 0.000 0.864 578 T HN 0.366 nan 8.240 nan 0.000 0.444 579 R N 0.073 120.527 120.500 -0.076 0.000 2.055 579 R HA 0.073 4.412 4.340 -0.000 0.000 0.226 579 R C 2.544 178.819 176.300 -0.043 0.000 1.135 579 R CA 0.731 56.798 56.100 -0.056 0.000 0.959 579 R CB -0.706 29.558 30.300 -0.060 0.000 0.854 579 R HN 0.160 nan 8.270 nan 0.000 0.431 580 V N 1.264 121.152 119.914 -0.044 0.000 2.469 580 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 580 V C 1.076 177.152 176.094 -0.030 0.000 1.064 580 V CA 1.585 63.865 62.300 -0.033 0.000 1.066 580 V CB -0.558 31.245 31.823 -0.033 0.000 0.667 580 V HN 0.401 nan 8.190 nan 0.000 0.461 581 T N 0.000 114.533 114.554 -0.034 0.000 3.816 581 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 581 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 581 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 581 T HN 0.000 nan 8.240 nan 0.000 0.658