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_D DATA FIRST_RESID 628 DATA SEQUENCE WQEWERKVDF LEENITALLE EAQIQQEKNM YELQ 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 628 W HA 0.000 nan 4.660 nan 0.000 0.303 628 W C 0.000 176.638 176.519 0.199 0.000 1.175 628 W CA 0.000 57.375 57.345 0.050 0.000 1.226 628 W CB 0.000 29.411 29.460 -0.082 0.000 1.126 629 Q N 1.030 121.022 119.800 0.319 0.000 2.062 629 Q HA -0.060 4.278 4.340 -0.003 0.000 0.196 629 Q C 1.986 178.103 176.000 0.195 0.000 0.967 629 Q CA 1.723 57.665 55.803 0.231 0.000 0.832 629 Q CB -0.210 28.619 28.738 0.152 0.000 0.899 629 Q HN 0.042 nan 8.270 nan 0.000 0.442 630 E N -0.830 119.463 120.200 0.155 0.000 2.046 630 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 630 E C 1.660 178.339 176.600 0.130 0.000 0.982 630 E CA 0.618 57.079 56.400 0.101 0.000 0.800 630 E CB -0.538 29.196 29.700 0.057 0.000 0.756 630 E HN 0.415 nan 8.360 nan 0.000 0.449 631 W N 2.297 123.567 121.300 -0.051 0.000 2.290 631 W HA -0.311 4.348 4.660 -0.001 0.000 0.323 631 W C 2.278 178.798 176.519 0.002 0.000 1.260 631 W CA 2.933 60.227 57.345 -0.085 0.000 1.266 631 W CB -0.401 28.915 29.460 -0.239 0.000 1.149 631 W HN 0.176 nan 8.180 nan 0.000 0.482 632 E N 0.104 120.543 120.200 0.399 0.000 2.118 632 E HA -0.303 4.045 4.350 -0.003 0.000 0.195 632 E C 2.396 178.989 176.600 -0.012 0.000 0.992 632 E CA 1.796 58.301 56.400 0.174 0.000 0.804 632 E CB -0.506 29.438 29.700 0.407 0.000 0.741 632 E HN 0.319 nan 8.360 nan 0.000 0.458 633 R N 0.103 120.626 120.500 0.039 0.000 2.115 633 R HA -0.132 4.206 4.340 -0.003 0.000 0.230 633 R C 1.805 178.097 176.300 -0.012 0.000 1.111 633 R CA 1.595 57.708 56.100 0.021 0.000 0.976 633 R CB 0.085 30.401 30.300 0.027 0.000 0.870 633 R HN 0.022 nan 8.270 nan 0.000 0.445 634 K N -0.349 120.000 120.400 -0.085 0.000 2.116 634 K HA -0.054 4.264 4.320 -0.003 0.000 0.203 634 K C 1.907 178.438 176.600 -0.114 0.000 1.052 634 K CA 1.119 57.349 56.287 -0.095 0.000 0.952 634 K CB 0.113 32.527 32.500 -0.143 0.000 0.729 634 K HN 0.143 nan 8.250 nan 0.000 0.446 635 V N -0.851 118.878 119.914 -0.308 0.000 2.358 635 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 635 V C 1.413 177.416 176.094 -0.152 0.000 1.047 635 V CA 1.747 63.849 62.300 -0.330 0.000 1.035 635 V CB -0.461 30.989 31.823 -0.622 0.000 0.658 635 V HN 0.067 nan 8.190 nan 0.000 0.452 636 D N 0.244 120.584 120.400 -0.099 0.000 2.104 636 D HA -0.156 4.482 4.640 -0.003 0.000 0.194 636 D C 1.830 178.133 176.300 0.005 0.000 0.994 636 D CA 1.935 55.917 54.000 -0.030 0.000 0.830 636 D CB -0.442 40.364 40.800 0.009 0.000 0.959 636 D HN 0.556 nan 8.370 nan 0.000 0.452 637 F N 1.210 121.110 119.950 -0.083 0.000 2.075 637 F HA -0.137 4.388 4.527 -0.003 0.000 0.297 637 F C 2.191 177.951 175.800 -0.066 0.000 1.113 637 F CA 1.220 59.182 58.000 -0.064 0.000 1.218 637 F CB -0.294 38.670 39.000 -0.060 0.000 0.984 637 F HN -0.107 nan 8.300 nan 0.000 0.472 638 L N 0.068 121.355 121.223 0.107 0.000 2.083 638 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 638 L C 2.420 179.225 176.870 -0.110 0.000 1.083 638 L CA 1.700 56.542 54.840 0.004 0.000 0.752 638 L CB -0.808 41.268 42.059 0.029 0.000 0.899 638 L HN 0.233 nan 8.230 nan 0.000 0.433 639 E N -0.125 120.014 120.200 -0.102 0.000 2.077 639 E HA -0.289 4.059 4.350 -0.003 0.000 0.193 639 E C 2.072 178.595 176.600 -0.129 0.000 0.989 639 E CA 1.512 57.853 56.400 -0.098 0.000 0.800 639 E CB -0.043 29.610 29.700 -0.078 0.000 0.746 639 E HN 0.499 nan 8.360 nan 0.000 0.452 640 E N 1.079 121.171 120.200 -0.180 0.000 2.107 640 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 640 E C 1.970 178.410 176.600 -0.268 0.000 0.982 640 E CA 0.883 57.158 56.400 -0.208 0.000 0.809 640 E CB -0.098 29.466 29.700 -0.227 0.000 0.756 640 E HN 0.180 nan 8.360 nan 0.000 0.459 641 N N 0.354 118.813 118.700 -0.402 0.000 2.084 641 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 641 N C 2.123 177.523 175.510 -0.184 0.000 1.030 641 N CA 1.319 54.147 53.050 -0.370 0.000 0.849 641 N CB -0.085 38.124 38.487 -0.462 0.000 1.012 641 N HN 0.192 nan 8.380 nan 0.000 0.423 642 I N 0.845 121.333 120.570 -0.137 0.000 2.208 642 I HA -0.234 3.935 4.170 -0.003 0.000 0.245 642 I C 2.092 178.165 176.117 -0.073 0.000 1.097 642 I CA 1.164 62.415 61.300 -0.082 0.000 1.363 642 I CB -0.382 37.581 38.000 -0.061 0.000 1.051 642 I HN 0.171 nan 8.210 nan 0.000 0.413 643 T N 0.422 114.926 114.554 -0.083 0.000 2.881 643 T HA -0.111 4.237 4.350 -0.003 0.000 0.270 643 T C 1.923 176.583 174.700 -0.065 0.000 1.068 643 T CA 1.264 63.324 62.100 -0.066 0.000 1.131 643 T CB -0.218 68.610 68.868 -0.068 0.000 0.871 643 T HN 0.484 nan 8.240 nan 0.000 0.479 644 A N 1.271 124.040 122.820 -0.085 0.000 1.878 644 A HA 0.201 4.520 4.320 -0.003 0.000 0.213 644 A C 2.238 179.789 177.584 -0.055 0.000 1.192 644 A CA 0.613 52.605 52.037 -0.074 0.000 0.619 644 A CB -0.639 18.302 19.000 -0.098 0.000 0.837 644 A HN 0.439 nan 8.150 nan 0.000 0.446 645 L N -0.330 120.859 121.223 -0.057 0.000 2.079 645 L HA -0.198 4.141 4.340 -0.003 0.000 0.210 645 L C 2.510 179.362 176.870 -0.029 0.000 1.081 645 L CA 0.997 55.814 54.840 -0.038 0.000 0.752 645 L CB -0.678 41.359 42.059 -0.035 0.000 0.896 645 L HN 0.360 nan 8.230 nan 0.000 0.433 646 L N -0.367 120.836 121.223 -0.032 0.000 2.056 646 L HA -0.213 4.125 4.340 -0.003 0.000 0.207 646 L C 2.609 179.466 176.870 -0.021 0.000 1.078 646 L CA 1.244 56.070 54.840 -0.024 0.000 0.749 646 L CB -0.390 41.654 42.059 -0.026 0.000 0.901 646 L HN 0.309 nan 8.230 nan 0.000 0.433 647 E N 0.205 120.389 120.200 -0.026 0.000 2.110 647 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 647 E C 1.996 178.585 176.600 -0.018 0.000 0.988 647 E CA 1.264 57.651 56.400 -0.023 0.000 0.804 647 E CB 0.155 29.838 29.700 -0.028 0.000 0.745 647 E HN 0.482 nan 8.360 nan 0.000 0.458 648 E N -0.028 120.161 120.200 -0.019 0.000 2.072 648 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 648 E C 2.012 178.607 176.600 -0.009 0.000 0.985 648 E CA 0.875 57.267 56.400 -0.014 0.000 0.801 648 E CB -0.129 29.563 29.700 -0.014 0.000 0.750 648 E HN 0.298 nan 8.360 nan 0.000 0.452 649 A N 1.022 123.836 122.820 -0.009 0.000 2.024 649 A HA -0.246 4.073 4.320 -0.003 0.000 0.220 649 A C 2.091 179.674 177.584 -0.003 0.000 1.164 649 A CA 1.284 53.318 52.037 -0.005 0.000 0.643 649 A CB -0.319 18.677 19.000 -0.006 0.000 0.806 649 A HN 0.078 nan 8.150 nan 0.000 0.451 650 Q N -0.330 119.466 119.800 -0.005 0.000 2.119 650 Q HA -0.051 4.287 4.340 -0.003 0.000 0.201 650 Q C 1.884 177.883 176.000 -0.001 0.000 0.972 650 Q CA 1.046 56.847 55.803 -0.004 0.000 0.847 650 Q CB -0.284 28.450 28.738 -0.008 0.000 0.903 650 Q HN 0.636 nan 8.270 nan 0.000 0.433 651 I N 0.025 120.594 120.570 -0.002 0.000 2.252 651 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 651 I C 2.108 178.230 176.117 0.008 0.000 1.102 651 I CA 1.205 62.505 61.300 -0.000 0.000 1.385 651 I CB -0.789 37.209 38.000 -0.004 0.000 1.064 651 I HN 0.296 nan 8.210 nan 0.000 0.414 652 Q N 0.832 120.637 119.800 0.009 0.000 2.172 652 Q HA -0.235 4.104 4.340 -0.003 0.000 0.200 652 Q C 2.102 178.114 176.000 0.020 0.000 0.964 652 Q CA 1.471 57.283 55.803 0.016 0.000 0.855 652 Q CB -0.132 28.613 28.738 0.011 0.000 0.918 652 Q HN 0.333 nan 8.270 nan 0.000 0.444 653 Q N 0.292 120.101 119.800 0.015 0.000 2.124 653 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 653 Q C 1.669 177.686 176.000 0.028 0.000 0.977 653 Q CA 1.806 57.619 55.803 0.017 0.000 0.850 653 Q CB -0.083 28.662 28.738 0.011 0.000 0.901 653 Q HN 0.429 nan 8.270 nan 0.000 0.429 654 E N 0.117 120.334 120.200 0.028 0.000 2.051 654 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 654 E C 1.852 178.498 176.600 0.077 0.000 0.991 654 E CA 1.142 57.565 56.400 0.038 0.000 0.799 654 E CB -0.128 29.582 29.700 0.016 0.000 0.748 654 E HN 0.364 nan 8.360 nan 0.000 0.449 655 K N 0.648 121.094 120.400 0.076 0.000 2.147 655 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 655 K C 1.739 178.413 176.600 0.123 0.000 1.049 655 K CA 1.192 57.556 56.287 0.129 0.000 0.936 655 K CB 0.103 32.656 32.500 0.089 0.000 0.722 655 K HN -0.055 nan 8.250 nan 0.000 0.446 656 N N 0.041 118.782 118.700 0.069 0.000 2.216 656 N HA -0.090 4.648 4.740 -0.003 0.000 0.183 656 N C 1.478 177.014 175.510 0.042 0.000 1.017 656 N CA 0.884 53.958 53.050 0.040 0.000 0.861 656 N CB -0.064 38.437 38.487 0.024 0.000 0.986 656 N HN 0.104 nan 8.380 nan 0.000 0.428 657 M N -0.362 119.277 119.600 0.064 0.000 2.175 657 M HA -0.093 4.386 4.480 -0.003 0.000 0.264 657 M C 1.706 178.068 176.300 0.103 0.000 1.063 657 M CA 1.117 56.457 55.300 0.065 0.000 1.119 657 M CB -0.892 31.746 32.600 0.064 0.000 1.377 657 M HN 0.183 nan 8.290 nan 0.000 0.415 658 Y N 1.098 121.396 120.300 -0.003 0.000 2.109 658 Y HA -0.145 4.404 4.550 -0.001 0.000 0.281 658 Y C 2.081 177.979 175.900 -0.002 0.000 1.113 658 Y CA 1.938 60.037 58.100 -0.002 0.000 1.098 658 Y CB -0.782 37.677 38.460 -0.003 0.000 0.996 658 Y HN 0.305 nan 8.280 nan 0.000 0.485 659 E N 0.550 120.610 120.200 -0.235 0.000 2.019 659 E HA -0.262 4.087 4.350 -0.003 0.000 0.208 659 E C 1.066 177.539 176.600 -0.212 0.000 1.030 659 E CA 1.655 57.864 56.400 -0.318 0.000 0.856 659 E CB -0.725 28.906 29.700 -0.115 0.000 0.781 659 E HN 0.353 nan 8.360 nan 0.000 0.471 660 L N 1.901 123.064 121.223 -0.100 0.000 2.530 660 L HA -0.040 4.298 4.340 -0.003 0.000 0.247 660 L C 0.506 177.338 176.870 -0.063 0.000 1.416 660 L CA 0.524 55.323 54.840 -0.069 0.000 1.202 660 L CB -0.555 41.483 42.059 -0.034 0.000 1.415 660 L HN 0.248 nan 8.230 nan 0.000 0.443 661 Q N 0.000 119.742 119.800 -0.096 0.000 2.315 661 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 661 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 661 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 661 Q HN 0.000 nan 8.270 nan 0.000 0.481