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 3fdt_1_A DATA FIRST_RESID 2 DATA SEQUENCE EEYVVEKVLD RRVVKGQVEY LLKWKGFSEE HNTWEPEKNL DCPELISEFM DATA SEQUENCE K 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.479 176.600 -0.201 0.000 1.382 2 E CA 0.000 56.308 56.400 -0.154 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 E N 0.617 120.631 120.200 -0.311 0.000 2.283 3 E HA 0.564 4.917 4.350 0.005 0.000 0.278 3 E C -1.195 175.180 176.600 -0.376 0.000 1.027 3 E CA 0.048 56.350 56.400 -0.162 0.000 0.843 3 E CB 0.572 30.232 29.700 -0.066 0.000 1.062 3 E HN 0.211 nan 8.360 nan 0.000 0.401 4 Y N -0.555 119.794 120.300 0.081 0.000 2.562 4 Y HA 0.449 5.002 4.550 0.005 0.000 0.345 4 Y C 0.120 176.203 175.900 0.305 0.000 1.045 4 Y CA -1.198 56.977 58.100 0.126 0.000 1.028 4 Y CB 2.143 40.542 38.460 -0.101 0.000 1.297 4 Y HN 0.422 nan 8.280 nan 0.000 0.463 5 V N 3.304 123.473 119.914 0.424 0.000 2.572 5 V HA 0.142 4.266 4.120 0.005 0.000 0.291 5 V C -0.090 176.212 176.094 0.347 0.000 1.039 5 V CA -0.476 62.005 62.300 0.303 0.000 1.055 5 V CB 0.555 32.506 31.823 0.212 0.000 0.969 5 V HN 0.485 nan 8.190 nan 0.000 0.482 6 V N 4.593 124.598 119.914 0.152 0.000 2.481 6 V HA 0.237 4.360 4.120 0.005 0.000 0.286 6 V C 0.976 177.051 176.094 -0.032 0.000 1.042 6 V CA -0.141 62.131 62.300 -0.047 0.000 0.928 6 V CB 1.477 33.163 31.823 -0.229 0.000 0.986 6 V HN 1.030 nan 8.190 nan 0.000 0.462 7 E N 3.185 123.349 120.200 -0.059 0.000 2.099 7 E HA 0.225 4.578 4.350 0.005 0.000 0.191 7 E C 0.680 177.236 176.600 -0.072 0.000 0.962 7 E CA 1.078 57.458 56.400 -0.033 0.000 0.826 7 E CB 0.390 30.091 29.700 0.002 0.000 0.788 7 E HN 0.758 nan 8.360 nan 0.000 0.461 8 K N 0.024 120.344 120.400 -0.133 0.000 2.562 8 K HA 0.486 4.809 4.320 0.005 0.000 0.267 8 K C -1.292 175.187 176.600 -0.202 0.000 0.938 8 K CA -0.490 55.725 56.287 -0.121 0.000 0.840 8 K CB 1.894 34.352 32.500 -0.071 0.000 1.390 8 K HN -0.018 nan 8.250 nan 0.000 0.428 9 V N 3.824 123.634 119.914 -0.174 0.000 2.383 9 V HA 0.364 4.487 4.120 0.005 0.000 0.275 9 V C 0.917 176.879 176.094 -0.219 0.000 1.036 9 V CA -0.288 61.847 62.300 -0.275 0.000 0.889 9 V CB 0.943 32.576 31.823 -0.317 0.000 0.985 9 V HN 0.814 nan 8.190 nan 0.000 0.459 10 L N 2.539 123.579 121.223 -0.306 0.000 2.425 10 L HA 0.433 4.776 4.340 0.005 0.000 0.215 10 L C 0.406 177.181 176.870 -0.158 0.000 1.065 10 L CA 0.613 55.355 54.840 -0.162 0.000 0.842 10 L CB 0.383 42.322 42.059 -0.200 0.000 1.033 10 L HN 0.598 nan 8.230 nan 0.000 0.474 11 D N -1.135 118.979 120.400 -0.477 0.000 2.671 11 D HA 0.362 5.005 4.640 0.005 0.000 0.273 11 D C -1.432 174.653 176.300 -0.358 0.000 1.264 11 D CA -0.540 53.293 54.000 -0.279 0.000 0.788 11 D CB 2.300 43.061 40.800 -0.065 0.000 1.324 11 D HN -0.202 nan 8.370 nan 0.000 0.424 12 R N 0.774 121.283 120.500 0.016 0.000 2.673 12 R HA 0.709 5.052 4.340 0.005 0.000 0.281 12 R C -0.941 175.438 176.300 0.132 0.000 0.991 12 R CA -0.660 55.439 56.100 -0.001 0.000 0.896 12 R CB 1.927 32.207 30.300 -0.033 0.000 1.201 12 R HN 0.628 nan 8.270 nan 0.000 0.457 13 R N 0.990 121.474 120.500 -0.026 0.000 2.799 13 R HA 0.595 4.938 4.340 0.005 0.000 0.270 13 R C -1.696 174.485 176.300 -0.198 0.000 1.010 13 R CA -0.929 55.070 56.100 -0.169 0.000 0.916 13 R CB 1.861 31.899 30.300 -0.437 0.000 1.228 13 R HN 0.220 nan 8.270 nan 0.000 0.469 14 V N 1.652 121.469 119.914 -0.161 0.000 2.444 14 V HA 0.523 4.646 4.120 0.005 0.000 0.294 14 V C -0.868 175.142 176.094 -0.139 0.000 1.022 14 V CA -0.673 61.548 62.300 -0.131 0.000 0.850 14 V CB 1.640 33.414 31.823 -0.081 0.000 0.992 14 V HN 0.558 nan 8.190 nan 0.000 0.426 15 V N 4.667 124.498 119.914 -0.139 0.000 2.668 15 V HA 0.488 4.611 4.120 0.005 0.000 0.304 15 V C 0.171 176.209 176.094 -0.092 0.000 1.071 15 V CA -1.109 61.110 62.300 -0.135 0.000 0.894 15 V CB 1.881 33.589 31.823 -0.193 0.000 1.008 15 V HN 0.919 nan 8.190 nan 0.000 0.425 16 K N 3.465 123.822 120.400 -0.072 0.000 3.071 16 K HA -0.233 4.090 4.320 0.005 0.000 0.265 16 K C 1.006 177.582 176.600 -0.039 0.000 1.060 16 K CA 0.766 57.023 56.287 -0.051 0.000 0.767 16 K CB -1.326 31.144 32.500 -0.049 0.000 1.241 16 K HN 1.696 nan 8.250 nan 0.000 0.486 17 G N 0.154 108.930 108.800 -0.040 0.000 2.159 17 G HA2 -0.351 3.612 3.960 0.005 0.000 0.256 17 G HA3 -0.351 3.612 3.960 0.005 0.000 0.256 17 G C -0.221 174.665 174.900 -0.025 0.000 0.977 17 G CA 0.788 45.872 45.100 -0.028 0.000 0.652 17 G HN 0.620 nan 8.290 nan 0.000 0.531 18 Q N -0.466 119.312 119.800 -0.037 0.000 2.372 18 Q HA 0.728 5.072 4.340 0.005 0.000 0.273 18 Q C -0.542 175.423 176.000 -0.059 0.000 1.078 18 Q CA -1.170 54.614 55.803 -0.030 0.000 0.806 18 Q CB 2.735 31.465 28.738 -0.014 0.000 1.332 18 Q HN 0.312 nan 8.270 nan 0.000 0.435 19 V N 1.986 121.868 119.914 -0.054 0.000 2.530 19 V HA 0.256 4.379 4.120 0.005 0.000 0.282 19 V C -0.055 175.943 176.094 -0.161 0.000 1.048 19 V CA -0.021 62.198 62.300 -0.134 0.000 0.997 19 V CB 0.689 32.443 31.823 -0.114 0.000 0.987 19 V HN 0.793 nan 8.190 nan 0.000 0.477 20 E N 2.926 122.971 120.200 -0.258 0.000 2.343 20 E HA 0.611 4.965 4.350 0.005 0.000 0.270 20 E C -1.862 174.620 176.600 -0.195 0.000 0.895 20 E CA -0.748 55.602 56.400 -0.084 0.000 0.767 20 E CB 2.729 32.458 29.700 0.047 0.000 1.248 20 E HN 0.617 nan 8.360 nan 0.000 0.440 21 Y N 0.549 120.978 120.300 0.214 0.000 2.477 21 Y HA 0.333 4.886 4.550 0.004 0.000 0.347 21 Y C -0.635 175.113 175.900 -0.254 0.000 0.981 21 Y CA -1.012 57.068 58.100 -0.032 0.000 1.033 21 Y CB 1.484 39.831 38.460 -0.189 0.000 1.245 21 Y HN 0.346 nan 8.280 nan 0.000 0.455 22 L N 4.746 125.608 121.223 -0.601 0.000 2.260 22 L HA 0.511 4.854 4.340 0.005 0.000 0.289 22 L C -1.327 175.177 176.870 -0.611 0.000 1.057 22 L CA -0.117 54.114 54.840 -1.015 0.000 0.811 22 L CB -0.010 41.117 42.059 -1.553 0.000 1.184 22 L HN 0.522 nan 8.230 nan 0.000 0.429 23 L N 4.651 125.528 121.223 -0.576 0.000 2.317 23 L HA 0.507 4.850 4.340 0.005 0.000 0.281 23 L C -0.311 176.155 176.870 -0.674 0.000 1.024 23 L CA -1.006 53.419 54.840 -0.692 0.000 0.810 23 L CB 1.595 43.002 42.059 -1.087 0.000 1.240 23 L HN 0.518 nan 8.230 nan 0.000 0.427 24 K N 2.672 122.765 120.400 -0.511 0.000 2.264 24 K HA 0.280 4.603 4.320 0.005 0.000 0.277 24 K C -1.412 175.015 176.600 -0.289 0.000 1.067 24 K CA -0.159 55.953 56.287 -0.291 0.000 0.900 24 K CB 0.429 32.841 32.500 -0.146 0.000 1.124 24 K HN 0.263 nan 8.250 nan 0.000 0.469 25 W N 4.037 125.291 121.300 -0.076 0.000 2.272 25 W HA 0.287 4.951 4.660 0.007 0.000 0.318 25 W C 0.397 176.991 176.519 0.126 0.000 1.255 25 W CA -0.640 56.671 57.345 -0.057 0.000 1.200 25 W CB 0.636 29.882 29.460 -0.357 0.000 1.170 25 W HN 0.428 nan 8.180 nan 0.000 0.549 26 K N 1.946 122.568 120.400 0.369 0.000 2.416 26 K HA 0.303 4.626 4.320 0.005 0.000 0.283 26 K C 1.200 177.978 176.600 0.297 0.000 1.037 26 K CA 1.206 57.651 56.287 0.263 0.000 0.995 26 K CB 0.121 32.729 32.500 0.181 0.000 0.938 26 K HN 0.788 nan 8.250 nan 0.000 0.475 27 G N 3.422 112.309 108.800 0.144 0.000 2.205 27 G HA2 -0.290 3.673 3.960 0.005 0.000 0.261 27 G HA3 -0.290 3.673 3.960 0.005 0.000 0.261 27 G C -0.169 174.652 174.900 -0.132 0.000 0.980 27 G CA 0.139 45.231 45.100 -0.013 0.000 0.632 27 G HN 0.525 nan 8.290 nan 0.000 0.533 28 F N 1.655 121.585 119.950 -0.034 0.000 2.425 28 F HA 0.728 5.258 4.527 0.006 0.000 0.331 28 F C 1.119 176.896 175.800 -0.038 0.000 1.085 28 F CA -0.044 57.867 58.000 -0.148 0.000 1.028 28 F CB 1.436 40.316 39.000 -0.200 0.000 1.177 28 F HN 0.267 nan 8.300 nan 0.000 0.487 29 S N 1.141 116.937 115.700 0.160 0.000 2.580 29 S HA 0.031 4.505 4.470 0.005 0.000 0.266 29 S C 1.410 176.168 174.600 0.264 0.000 1.354 29 S CA -0.103 58.224 58.200 0.211 0.000 1.008 29 S CB 0.018 63.364 63.200 0.243 0.000 0.898 29 S HN 0.823 nan 8.310 nan 0.000 0.555 30 E N 0.002 120.298 120.200 0.160 0.000 2.333 30 E HA -0.164 4.189 4.350 0.005 0.000 0.198 30 E C 0.372 177.038 176.600 0.109 0.000 1.007 30 E CA 1.151 57.618 56.400 0.112 0.000 0.845 30 E CB -0.114 29.619 29.700 0.055 0.000 0.766 30 E HN 0.714 nan 8.360 nan 0.000 0.507 31 E N 0.722 120.998 120.200 0.126 0.000 2.418 31 E HA -0.114 4.240 4.350 0.005 0.000 0.197 31 E C 0.716 177.287 176.600 -0.049 0.000 1.026 31 E CA 0.715 57.132 56.400 0.028 0.000 0.862 31 E CB -0.189 29.502 29.700 -0.014 0.000 0.799 31 E HN 0.611 nan 8.360 nan 0.000 0.518 32 H N 0.136 119.247 119.070 0.069 0.000 2.529 32 H HA 0.129 4.688 4.556 0.005 0.000 0.277 32 H C 0.061 175.439 175.328 0.083 0.000 1.004 32 H CA -0.392 55.678 56.048 0.037 0.000 1.167 32 H CB -0.052 29.730 29.762 0.033 0.000 1.445 32 H HN -0.052 nan 8.280 nan 0.000 0.554 33 N N 1.693 120.501 118.700 0.180 0.000 2.407 33 N HA 0.023 4.766 4.740 0.005 0.000 0.250 33 N C 0.338 175.901 175.510 0.088 0.000 1.236 33 N CA 0.606 53.715 53.050 0.098 0.000 0.879 33 N CB 0.684 39.129 38.487 -0.071 0.000 1.088 33 N HN 0.400 nan 8.380 nan 0.000 0.450 34 T N -2.590 112.033 114.554 0.114 0.000 2.900 34 T HA 0.495 4.848 4.350 0.005 0.000 0.303 34 T C -0.829 173.851 174.700 -0.035 0.000 1.142 34 T CA -0.904 61.263 62.100 0.112 0.000 1.007 34 T CB 0.688 69.714 68.868 0.263 0.000 1.156 34 T HN 0.354 nan 8.240 nan 0.000 0.490 35 W N 1.274 122.605 121.300 0.052 0.000 2.218 35 W HA 0.568 5.230 4.660 0.004 0.000 0.326 35 W C 0.506 177.059 176.519 0.056 0.000 1.276 35 W CA 0.010 57.366 57.345 0.017 0.000 1.210 35 W CB 0.703 30.158 29.460 -0.009 0.000 1.143 35 W HN 0.535 nan 8.180 nan 0.000 0.563 36 E N 3.697 124.067 120.200 0.283 0.000 2.331 36 E HA 0.313 4.666 4.350 0.005 0.000 0.275 36 E C -2.438 174.290 176.600 0.212 0.000 0.895 36 E CA -2.146 54.390 56.400 0.226 0.000 0.753 36 E CB 1.805 31.628 29.700 0.205 0.000 1.216 36 E HN 0.034 nan 8.360 nan 0.000 0.434 37 P HA 0.055 nan 4.420 nan 0.000 0.274 37 P C 0.569 177.978 177.300 0.183 0.000 1.246 37 P CA -0.042 63.139 63.100 0.135 0.000 0.795 37 P CB 1.301 33.054 31.700 0.090 0.000 1.006 38 E N 1.781 122.104 120.200 0.205 0.000 2.160 38 E HA -0.227 4.126 4.350 0.005 0.000 0.195 38 E C 1.722 178.405 176.600 0.138 0.000 0.991 38 E CA 1.496 58.051 56.400 0.259 0.000 0.810 38 E CB -0.166 29.701 29.700 0.278 0.000 0.742 38 E HN 0.447 nan 8.360 nan 0.000 0.466 39 K N -0.061 120.402 120.400 0.104 0.000 2.360 39 K HA -0.133 4.191 4.320 0.005 0.000 0.201 39 K C 1.211 177.856 176.600 0.075 0.000 1.046 39 K CA 1.624 57.956 56.287 0.075 0.000 0.945 39 K CB -0.228 32.308 32.500 0.061 0.000 0.750 39 K HN 0.165 nan 8.250 nan 0.000 0.464 40 N N 0.061 118.818 118.700 0.095 0.000 2.412 40 N HA 0.045 4.788 4.740 0.005 0.000 0.184 40 N C -0.641 174.923 175.510 0.090 0.000 1.101 40 N CA -0.297 52.814 53.050 0.102 0.000 0.881 40 N CB 0.187 38.757 38.487 0.139 0.000 0.969 40 N HN 0.031 nan 8.380 nan 0.000 0.459 41 L N 0.839 122.095 121.223 0.056 0.000 2.326 41 L HA 0.148 4.491 4.340 0.005 0.000 0.278 41 L C 0.087 176.953 176.870 -0.007 0.000 1.092 41 L CA 0.414 55.252 54.840 -0.003 0.000 0.810 41 L CB 1.277 43.285 42.059 -0.086 0.000 1.153 41 L HN -0.120 nan 8.230 nan 0.000 0.439 42 D N 1.755 122.150 120.400 -0.009 0.000 2.938 42 D HA 0.233 4.877 4.640 0.005 0.000 0.369 42 D C -0.837 175.447 176.300 -0.027 0.000 1.301 42 D CA -0.230 53.766 54.000 -0.008 0.000 0.805 42 D CB 0.245 41.056 40.800 0.018 0.000 1.161 42 D HN 0.511 nan 8.370 nan 0.000 0.474 43 C N -0.006 119.253 119.300 -0.067 0.000 3.471 43 C HA 0.514 4.977 4.460 0.005 0.000 0.191 43 C C -1.428 173.500 174.990 -0.104 0.000 1.480 43 C CA -1.291 57.677 59.018 -0.083 0.000 1.281 43 C CB 0.365 28.036 27.740 -0.115 0.000 1.898 43 C HN 0.103 nan 8.230 nan 0.000 0.533 44 P HA -0.078 nan 4.420 nan 0.000 0.218 44 P C 1.235 178.500 177.300 -0.057 0.000 1.149 44 P CA 1.762 64.821 63.100 -0.069 0.000 0.817 44 P CB 0.442 32.119 31.700 -0.038 0.000 0.785 45 E N -0.380 119.793 120.200 -0.044 0.000 2.152 45 E HA -0.025 4.328 4.350 0.005 0.000 0.192 45 E C 2.116 178.697 176.600 -0.033 0.000 0.983 45 E CA 0.648 57.030 56.400 -0.030 0.000 0.818 45 E CB -0.883 28.804 29.700 -0.021 0.000 0.758 45 E HN 0.228 nan 8.360 nan 0.000 0.467 46 L N 0.147 121.336 121.223 -0.058 0.000 2.093 46 L HA -0.095 4.248 4.340 0.005 0.000 0.208 46 L C 2.194 179.031 176.870 -0.055 0.000 1.085 46 L CA 0.847 55.649 54.840 -0.063 0.000 0.755 46 L CB -0.421 41.575 42.059 -0.106 0.000 0.904 46 L HN 0.160 nan 8.230 nan 0.000 0.435 47 I N -0.592 119.906 120.570 -0.120 0.000 2.163 47 I HA -0.285 3.888 4.170 0.005 0.000 0.243 47 I C 2.678 178.828 176.117 0.055 0.000 1.085 47 I CA 1.171 62.407 61.300 -0.107 0.000 1.347 47 I CB -0.344 37.505 38.000 -0.253 0.000 1.044 47 I HN 0.167 nan 8.210 nan 0.000 0.408 48 S N 0.411 116.119 115.700 0.015 0.000 2.359 48 S HA -0.257 4.216 4.470 0.005 0.000 0.224 48 S C 2.405 177.023 174.600 0.031 0.000 1.035 48 S CA 1.856 60.071 58.200 0.026 0.000 1.018 48 S CB -0.593 62.610 63.200 0.005 0.000 0.876 48 S HN 0.653 nan 8.310 nan 0.000 0.448 49 E N 0.947 121.166 120.200 0.031 0.000 2.085 49 E HA -0.193 4.160 4.350 0.005 0.000 0.194 49 E C 1.677 178.309 176.600 0.053 0.000 0.994 49 E CA 1.620 58.038 56.400 0.029 0.000 0.801 49 E CB -1.180 28.534 29.700 0.024 0.000 0.743 49 E HN 0.600 nan 8.360 nan 0.000 0.453 50 F N 0.935 120.867 119.950 -0.030 0.000 2.095 50 F HA -0.151 4.377 4.527 0.001 0.000 0.298 50 F C 2.390 178.198 175.800 0.014 0.000 1.104 50 F CA 2.291 60.287 58.000 -0.007 0.000 1.232 50 F CB -0.116 38.885 39.000 0.002 0.000 0.987 50 F HN 0.107 nan 8.300 nan 0.000 0.475 51 M N 0.718 120.297 119.600 -0.034 0.000 2.446 51 M HA -0.097 4.386 4.480 0.005 0.000 0.263 51 M C 0.778 176.992 176.300 -0.143 0.000 1.066 51 M CA 1.015 56.245 55.300 -0.117 0.000 1.087 51 M CB -1.109 31.518 32.600 0.044 0.000 1.406 51 M HN 0.080 nan 8.290 nan 0.000 0.459 52 K N 0.000 120.334 120.400 -0.110 0.000 2.780 52 K HA 0.000 4.323 4.320 0.005 0.000 0.191 52 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 52 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 52 K HN 0.000 nan 8.250 nan 0.000 0.543