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 1len_1_D DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLNEVV PLKDVVPEWV RIGFSATTGA EFAAQEVHSW SFNSQLG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.067 176.094 -0.045 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 T N 5.267 119.792 114.554 -0.048 0.000 2.749 2 T HA 0.796 5.134 4.350 -0.020 0.000 0.287 2 T C 0.098 174.702 174.700 -0.161 0.000 0.970 2 T CA 0.107 62.137 62.100 -0.116 0.000 0.980 2 T CB 1.255 70.093 68.868 -0.049 0.000 0.924 2 T HN 1.432 nan 8.240 nan 0.000 0.456 3 S N 2.244 117.758 115.700 -0.309 0.000 2.599 3 S HA 0.823 5.280 4.470 -0.020 0.000 0.294 3 S C -1.600 172.661 174.600 -0.565 0.000 1.094 3 S CA -0.984 57.063 58.200 -0.255 0.000 0.931 3 S CB 1.194 64.333 63.200 -0.101 0.000 1.093 3 S HN 0.612 nan 8.310 nan 0.000 0.488 4 Y N 0.109 120.410 120.300 0.000 0.000 2.433 4 Y HA 0.640 5.178 4.550 -0.020 0.000 0.337 4 Y C 0.119 176.021 175.900 0.004 0.000 1.026 4 Y CA -0.649 57.452 58.100 0.001 0.000 1.037 4 Y CB 2.552 41.012 38.460 -0.000 0.000 1.245 4 Y HN 0.952 nan 8.280 nan 0.000 0.443 5 T N 1.690 116.326 114.554 0.137 0.000 2.881 5 T HA 0.737 5.075 4.350 -0.020 0.000 0.290 5 T C -1.873 172.871 174.700 0.074 0.000 1.000 5 T CA -0.653 61.498 62.100 0.085 0.000 0.978 5 T CB 1.474 70.369 68.868 0.046 0.000 0.997 5 T HN 0.512 nan 8.240 nan 0.000 0.443 6 L N 3.393 124.652 121.223 0.060 0.000 2.408 6 L HA 0.699 5.027 4.340 -0.020 0.000 0.268 6 L C -1.266 175.624 176.870 0.033 0.000 0.986 6 L CA -0.487 54.379 54.840 0.044 0.000 0.820 6 L CB 2.030 44.113 42.059 0.040 0.000 1.303 6 L HN 0.833 nan 8.230 nan 0.000 0.411 7 N N 3.098 121.814 118.700 0.026 0.000 2.272 7 N HA 0.644 5.372 4.740 -0.020 0.000 0.305 7 N C -1.466 174.055 175.510 0.017 0.000 1.103 7 N CA -0.600 52.462 53.050 0.021 0.000 0.791 7 N CB 2.425 40.922 38.487 0.017 0.000 1.356 7 N HN 0.495 nan 8.380 nan 0.000 0.486 8 E N 0.318 120.527 120.200 0.015 0.000 2.380 8 E HA 0.257 4.595 4.350 -0.020 0.000 0.281 8 E C -1.756 174.850 176.600 0.011 0.000 0.999 8 E CA -0.508 55.900 56.400 0.013 0.000 0.800 8 E CB 1.610 31.318 29.700 0.013 0.000 1.228 8 E HN 0.151 nan 8.360 nan 0.000 0.436 9 V N 3.206 123.126 119.914 0.009 0.000 2.488 9 V HA 0.429 4.537 4.120 -0.020 0.000 0.277 9 V C -0.328 175.770 176.094 0.008 0.000 1.046 9 V CA -0.355 61.949 62.300 0.007 0.000 0.986 9 V CB 1.166 32.992 31.823 0.005 0.000 0.989 9 V HN 0.490 nan 8.190 nan 0.000 0.475 10 V N 7.582 127.501 119.914 0.008 0.000 2.443 10 V HA 0.405 4.512 4.120 -0.020 0.000 0.293 10 V C -2.030 174.068 176.094 0.006 0.000 1.021 10 V CA -1.237 61.068 62.300 0.009 0.000 0.848 10 V CB 2.176 34.006 31.823 0.012 0.000 0.998 10 V HN 0.852 nan 8.190 nan 0.000 0.424 11 P HA 0.324 nan 4.420 nan 0.000 0.241 11 P C 1.066 178.368 177.300 0.003 0.000 1.780 11 P CA -0.252 62.850 63.100 0.003 0.000 1.111 11 P CB 0.912 32.613 31.700 0.003 0.000 1.852 12 L N 1.825 123.050 121.223 0.003 0.000 2.010 12 L HA -0.273 4.054 4.340 -0.020 0.000 0.219 12 L C 2.528 179.398 176.870 0.000 0.000 1.077 12 L CA 2.328 57.170 54.840 0.003 0.000 0.773 12 L CB -0.415 41.646 42.059 0.003 0.000 0.892 12 L HN 0.302 nan 8.230 nan 0.000 0.436 13 K N -0.546 119.851 120.400 -0.005 0.000 2.281 13 K HA -0.202 4.105 4.320 -0.020 0.000 0.203 13 K C 1.134 177.734 176.600 -0.001 0.000 1.046 13 K CA 1.929 58.212 56.287 -0.007 0.000 0.938 13 K CB -0.068 32.425 32.500 -0.011 0.000 0.737 13 K HN 0.347 nan 8.250 nan 0.000 0.458 14 D N -0.046 120.355 120.400 0.002 0.000 2.349 14 D HA 0.013 4.641 4.640 -0.020 0.000 0.214 14 D C 1.337 177.641 176.300 0.007 0.000 1.063 14 D CA 0.464 54.467 54.000 0.005 0.000 0.847 14 D CB 0.904 41.707 40.800 0.004 0.000 0.933 14 D HN 0.181 nan 8.370 nan 0.000 0.513 15 V N -0.177 119.742 119.914 0.008 0.000 3.151 15 V HA 0.088 4.196 4.120 -0.020 0.000 0.241 15 V C 0.984 177.086 176.094 0.013 0.000 1.173 15 V CA 0.026 62.332 62.300 0.010 0.000 1.154 15 V CB 0.603 32.432 31.823 0.010 0.000 0.898 15 V HN 0.006 nan 8.190 nan 0.000 0.473 16 V N -1.343 118.579 119.914 0.013 0.000 2.769 16 V HA 0.712 4.820 4.120 -0.020 0.000 0.312 16 V C -2.483 173.624 176.094 0.022 0.000 1.058 16 V CA -2.264 60.047 62.300 0.019 0.000 0.952 16 V CB 1.087 32.921 31.823 0.018 0.000 1.019 16 V HN 0.169 nan 8.190 nan 0.000 0.445 17 P HA 0.241 nan 4.420 nan 0.000 0.271 17 P C 0.603 177.930 177.300 0.044 0.000 1.244 17 P CA -0.101 63.032 63.100 0.055 0.000 0.793 17 P CB 0.747 32.496 31.700 0.081 0.000 0.984 18 E N -0.858 119.374 120.200 0.053 0.000 2.110 18 E HA -0.130 4.207 4.350 -0.020 0.000 0.193 18 E C -0.168 176.338 176.600 -0.156 0.000 0.988 18 E CA 1.231 57.602 56.400 -0.048 0.000 0.804 18 E CB -0.029 29.674 29.700 0.005 0.000 0.745 18 E HN 0.435 nan 8.360 nan 0.000 0.458 19 W N 0.290 121.593 121.300 0.005 0.000 2.573 19 W HA 0.395 5.054 4.660 -0.002 0.000 0.326 19 W C -0.424 176.093 176.519 -0.003 0.000 1.049 19 W CA -0.764 56.582 57.345 0.002 0.000 1.220 19 W CB 1.339 30.798 29.460 -0.002 0.000 1.373 19 W HN -0.266 nan 8.180 nan 0.000 0.507 20 V N 0.152 120.189 119.914 0.205 0.000 3.182 20 V HA 0.692 4.800 4.120 -0.020 0.000 0.308 20 V C -0.827 175.315 176.094 0.080 0.000 1.240 20 V CA -1.884 60.481 62.300 0.109 0.000 1.063 20 V CB 2.134 33.989 31.823 0.053 0.000 1.076 20 V HN 0.558 nan 8.190 nan 0.000 0.446 21 R N 0.886 121.406 120.500 0.033 0.000 2.711 21 R HA 0.795 5.123 4.340 -0.020 0.000 0.284 21 R C -0.817 175.460 176.300 -0.039 0.000 0.968 21 R CA -0.688 55.409 56.100 -0.005 0.000 0.924 21 R CB 2.111 32.413 30.300 0.004 0.000 1.162 21 R HN 0.954 nan 8.270 nan 0.000 0.465 22 I N -1.169 119.352 120.570 -0.080 0.000 2.562 22 I HA 0.912 5.070 4.170 -0.020 0.000 0.301 22 I C -0.115 175.963 176.117 -0.066 0.000 1.003 22 I CA -0.457 60.786 61.300 -0.094 0.000 1.127 22 I CB 2.249 40.142 38.000 -0.178 0.000 1.304 22 I HN 0.684 nan 8.210 nan 0.000 0.446 23 G N 3.930 112.600 108.800 -0.216 0.000 2.489 23 G HA2 0.576 4.523 3.960 -0.020 0.000 0.305 23 G HA3 0.576 4.523 3.960 -0.020 0.000 0.305 23 G C -2.038 172.460 174.900 -0.669 0.000 1.311 23 G CA -0.710 44.166 45.100 -0.373 0.000 0.813 23 G HN 0.520 nan 8.290 nan 0.000 0.480 24 F N 0.018 119.853 119.950 -0.191 0.000 2.546 24 F HA 0.849 5.364 4.527 -0.020 0.000 0.320 24 F C 0.544 176.281 175.800 -0.105 0.000 1.076 24 F CA -0.807 57.078 58.000 -0.192 0.000 0.928 24 F CB 2.620 41.453 39.000 -0.280 0.000 1.189 24 F HN 0.484 nan 8.300 nan 0.000 0.465 25 S N 0.901 116.675 115.700 0.123 0.000 2.599 25 S HA 0.951 5.409 4.470 -0.020 0.000 0.287 25 S C -1.434 173.190 174.600 0.039 0.000 1.105 25 S CA -0.380 57.855 58.200 0.059 0.000 0.899 25 S CB 1.622 64.842 63.200 0.032 0.000 1.100 25 S HN 1.003 nan 8.310 nan 0.000 0.482 26 A N 1.668 124.502 122.820 0.022 0.000 2.566 26 A HA 0.809 5.117 4.320 -0.020 0.000 0.297 26 A C -0.551 177.041 177.584 0.013 0.000 1.059 26 A CA -0.474 51.568 52.037 0.009 0.000 0.691 26 A CB 1.301 20.297 19.000 -0.006 0.000 1.282 26 A HN 1.129 nan 8.150 nan 0.000 0.401 27 T N -1.389 113.174 114.554 0.015 0.000 2.841 27 T HA 0.904 5.242 4.350 -0.020 0.000 0.296 27 T C -0.255 174.467 174.700 0.036 0.000 1.166 27 T CA -0.041 62.073 62.100 0.022 0.000 1.007 27 T CB 1.592 70.472 68.868 0.019 0.000 1.253 27 T HN 1.958 nan 8.240 nan 0.000 0.511 28 T N -1.956 112.630 114.554 0.052 0.000 2.906 28 T HA 0.864 5.202 4.350 -0.020 0.000 0.295 28 T C 0.359 175.111 174.700 0.087 0.000 1.075 28 T CA -0.167 61.989 62.100 0.095 0.000 1.005 28 T CB 1.657 70.614 68.868 0.148 0.000 1.136 28 T HN 1.176 nan 8.240 nan 0.000 0.498 29 G N 0.031 108.897 108.800 0.111 0.000 3.377 29 G HA2 0.600 4.548 3.960 -0.020 0.000 0.182 29 G HA3 0.600 4.548 3.960 -0.020 0.000 0.182 29 G C 1.162 176.142 174.900 0.134 0.000 1.166 29 G CA -0.031 45.120 45.100 0.084 0.000 0.771 29 G HN 1.047 nan 8.290 nan 0.000 0.701 30 A N -0.587 122.294 122.820 0.102 0.000 1.968 30 A HA 0.256 4.564 4.320 -0.020 0.000 0.217 30 A C 1.066 178.748 177.584 0.164 0.000 1.169 30 A CA 1.082 53.192 52.037 0.123 0.000 0.638 30 A CB -0.295 18.741 19.000 0.060 0.000 0.812 30 A HN 0.471 nan 8.150 nan 0.000 0.446 31 E N -1.103 119.135 120.200 0.064 0.000 2.214 31 E HA 0.553 4.891 4.350 -0.020 0.000 0.274 31 E C -0.915 175.648 176.600 -0.062 0.000 0.977 31 E CA -0.540 55.779 56.400 -0.135 0.000 0.827 31 E CB 1.149 30.762 29.700 -0.145 0.000 1.130 31 E HN 0.477 nan 8.360 nan 0.000 0.394 32 F N 0.005 119.948 119.950 -0.011 0.000 2.869 32 F HA 0.907 5.422 4.527 -0.020 0.000 0.325 32 F C -1.037 174.754 175.800 -0.015 0.000 1.184 32 F CA -1.107 56.885 58.000 -0.013 0.000 0.951 32 F CB 0.968 39.962 39.000 -0.010 0.000 1.421 32 F HN 0.494 nan 8.300 nan 0.000 0.501 33 A N 0.147 123.144 122.820 0.295 0.000 2.549 33 A HA 0.786 5.093 4.320 -0.020 0.000 0.291 33 A C -1.847 175.817 177.584 0.133 0.000 1.034 33 A CA -0.522 51.614 52.037 0.165 0.000 0.655 33 A CB 0.410 19.430 19.000 0.034 0.000 1.299 33 A HN 1.972 nan 8.150 nan 0.000 0.427 34 A N 0.840 123.712 122.820 0.086 0.000 2.310 34 A HA 0.685 4.993 4.320 -0.020 0.000 0.299 34 A C -0.418 177.175 177.584 0.015 0.000 1.147 34 A CA -0.360 51.706 52.037 0.048 0.000 0.818 34 A CB 0.452 19.477 19.000 0.042 0.000 1.096 34 A HN 0.679 nan 8.150 nan 0.000 0.495 35 Q N 1.822 121.621 119.800 -0.002 0.000 2.325 35 Q HA 0.461 4.789 4.340 -0.020 0.000 0.270 35 Q C -1.054 174.915 176.000 -0.052 0.000 1.020 35 Q CA -0.355 55.425 55.803 -0.038 0.000 0.785 35 Q CB 2.069 30.781 28.738 -0.044 0.000 1.259 35 Q HN 0.930 nan 8.270 nan 0.000 0.452 36 E N 0.007 120.164 120.200 -0.071 0.000 2.413 36 E HA 0.708 5.046 4.350 -0.020 0.000 0.277 36 E C -1.196 175.339 176.600 -0.107 0.000 0.958 36 E CA -1.002 55.367 56.400 -0.051 0.000 0.779 36 E CB 1.755 31.485 29.700 0.050 0.000 1.278 36 E HN 0.170 nan 8.360 nan 0.000 0.456 37 V N 1.472 121.329 119.914 -0.095 0.000 2.495 37 V HA 0.227 4.335 4.120 -0.020 0.000 0.298 37 V C 0.171 176.364 176.094 0.165 0.000 1.031 37 V CA -0.494 61.707 62.300 -0.164 0.000 0.871 37 V CB 1.297 32.809 31.823 -0.518 0.000 0.988 37 V HN 0.791 nan 8.190 nan 0.000 0.432 38 H N 1.900 120.916 119.070 -0.089 0.000 2.639 38 H HA 0.250 4.794 4.556 -0.021 0.000 0.267 38 H C 0.593 175.940 175.328 0.032 0.000 0.958 38 H CA 0.484 56.520 56.048 -0.020 0.000 1.221 38 H CB 1.089 30.843 29.762 -0.014 0.000 1.446 38 H HN 0.700 nan 8.280 nan 0.000 0.512 39 S N -0.750 115.064 115.700 0.191 0.000 2.567 39 S HA 0.320 4.778 4.470 -0.020 0.000 0.270 39 S C -2.209 172.588 174.600 0.328 0.000 1.152 39 S CA -1.035 57.294 58.200 0.216 0.000 0.835 39 S CB 2.516 65.821 63.200 0.175 0.000 1.115 39 S HN 0.269 nan 8.310 nan 0.000 0.459 40 W N 2.051 123.431 121.300 0.133 0.000 3.615 40 W HA 0.686 5.333 4.660 -0.020 0.000 0.319 40 W C -1.244 175.375 176.519 0.167 0.000 1.172 40 W CA -0.385 57.077 57.345 0.195 0.000 1.240 40 W CB 1.647 31.273 29.460 0.277 0.000 1.313 40 W HN 1.221 nan 8.180 nan 0.000 0.487 41 S N 5.892 121.796 115.700 0.340 0.000 2.568 41 S HA 0.901 5.359 4.470 -0.020 0.000 0.293 41 S C -1.871 172.787 174.600 0.097 0.000 1.089 41 S CA -0.350 57.905 58.200 0.092 0.000 0.945 41 S CB 1.862 65.132 63.200 0.116 0.000 1.077 41 S HN 0.558 nan 8.310 nan 0.000 0.485 42 F N 2.385 122.237 119.950 -0.163 0.000 2.641 42 F HA 0.671 5.187 4.527 -0.019 0.000 0.308 42 F C -1.282 174.467 175.800 -0.085 0.000 1.105 42 F CA -0.470 57.458 58.000 -0.120 0.000 0.964 42 F CB 1.807 40.651 39.000 -0.259 0.000 1.294 42 F HN 0.880 nan 8.300 nan 0.000 0.442 43 N N 2.668 120.857 118.700 -0.853 0.000 2.425 43 N HA 0.632 5.360 4.740 -0.020 0.000 0.289 43 N C -2.022 173.013 175.510 -0.791 0.000 1.074 43 N CA -0.324 52.383 53.050 -0.573 0.000 0.905 43 N CB 1.842 40.162 38.487 -0.279 0.000 1.586 43 N HN 0.740 nan 8.380 nan 0.000 0.490 44 S N 2.158 117.596 115.700 -0.437 0.000 2.595 44 S HA 0.600 5.058 4.470 -0.020 0.000 0.281 44 S C -1.411 173.124 174.600 -0.108 0.000 1.117 44 S CA -0.750 57.298 58.200 -0.254 0.000 0.873 44 S CB 2.115 65.277 63.200 -0.063 0.000 1.108 44 S HN 0.629 nan 8.310 nan 0.000 0.477 45 Q N 0.947 120.694 119.800 -0.088 0.000 2.268 45 Q HA 0.508 4.836 4.340 -0.020 0.000 0.266 45 Q C -2.020 173.944 176.000 -0.060 0.000 1.006 45 Q CA -0.691 55.074 55.803 -0.063 0.000 0.824 45 Q CB 2.259 30.959 28.738 -0.064 0.000 1.306 45 Q HN 0.628 nan 8.270 nan 0.000 0.424 46 L N 2.135 123.322 121.223 -0.060 0.000 2.305 46 L HA 0.778 5.105 4.340 -0.020 0.000 0.284 46 L C 0.303 177.141 176.870 -0.053 0.000 1.013 46 L CA 1.032 55.831 54.840 -0.069 0.000 0.819 46 L CB 1.114 43.112 42.059 -0.101 0.000 1.227 46 L HN 0.821 nan 8.230 nan 0.000 0.417 47 G N 0.000 108.773 108.800 -0.045 0.000 0.000 47 G HA2 0.000 3.948 3.960 -0.020 0.000 0.000 47 G HA3 0.000 3.948 3.960 -0.020 0.000 0.000 47 G CA 0.000 45.080 45.100 -0.033 0.000 0.000 47 G HN 0.000 nan 8.290 nan 0.000 0.000