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 2fom_1_A DATA FIRST_RESID 43 DATA SEQUENCE GSHMLEADLE LERAADVRWE EQAEISGSSP ILSIXXXXXX XXSIKNEEEE DATA SEQUENCE QTLG 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 43 G C 0.000 174.901 174.900 0.002 0.000 0.946 43 G CA 0.000 45.104 45.100 0.006 0.000 0.502 44 S N -1.006 114.684 115.700 -0.016 0.000 2.503 44 S HA 0.505 4.976 4.470 0.002 0.000 0.301 44 S C 0.702 175.278 174.600 -0.040 0.000 1.087 44 S CA -0.108 58.050 58.200 -0.071 0.000 1.042 44 S CB 0.789 63.930 63.200 -0.098 0.000 1.043 44 S HN 0.969 nan 8.310 nan 0.000 0.489 45 H N 3.585 122.655 119.070 0.000 0.000 2.524 45 H HA 0.365 4.922 4.556 0.002 0.000 0.280 45 H C -0.166 175.162 175.328 0.000 0.000 1.018 45 H CA -0.314 55.734 56.048 0.000 0.000 1.165 45 H CB -0.203 29.559 29.762 0.000 0.000 1.411 45 H HN 0.396 nan 8.280 nan 0.000 0.569 46 M N 1.490 120.993 119.600 -0.163 0.000 2.478 46 M HA 0.308 4.790 4.480 0.002 0.000 0.327 46 M C -0.245 176.035 176.300 -0.033 0.000 1.187 46 M CA -0.795 54.453 55.300 -0.087 0.000 1.022 46 M CB 2.554 35.067 32.600 -0.146 0.000 1.629 46 M HN 0.040 nan 8.290 nan 0.000 0.461 47 L N 1.808 123.025 121.223 -0.010 0.000 2.439 47 L HA 0.148 4.489 4.340 0.002 0.000 0.269 47 L C 1.663 178.525 176.870 -0.015 0.000 1.179 47 L CA 0.002 54.839 54.840 -0.005 0.000 0.828 47 L CB 0.740 42.800 42.059 0.002 0.000 1.106 47 L HN 0.995 nan 8.230 nan 0.000 0.467 48 E N 2.697 122.890 120.200 -0.011 0.000 2.110 48 E HA 0.136 4.487 4.350 0.002 0.000 0.193 48 E C 0.694 177.288 176.600 -0.011 0.000 0.988 48 E CA 1.315 57.707 56.400 -0.013 0.000 0.804 48 E CB -0.003 29.692 29.700 -0.009 0.000 0.745 48 E HN 0.763 nan 8.360 nan 0.000 0.458 49 A N 0.094 122.910 122.820 -0.007 0.000 2.486 49 A HA 0.529 4.850 4.320 0.002 0.000 0.300 49 A C -1.660 175.922 177.584 -0.003 0.000 1.048 49 A CA -0.175 51.859 52.037 -0.005 0.000 0.696 49 A CB 1.853 20.851 19.000 -0.004 0.000 1.278 49 A HN 0.090 nan 8.150 nan 0.000 0.405 50 D N 2.375 122.773 120.400 -0.003 0.000 2.456 50 D HA 0.444 5.086 4.640 0.002 0.000 0.219 50 D C -0.818 175.482 176.300 -0.000 0.000 1.126 50 D CA 0.130 54.130 54.000 -0.001 0.000 0.890 50 D CB 0.049 40.848 40.800 -0.001 0.000 1.025 50 D HN 0.391 nan 8.370 nan 0.000 0.511 51 L N 3.593 124.816 121.223 0.001 0.000 2.265 51 L HA 0.419 4.761 4.340 0.002 0.000 0.289 51 L C 0.393 177.264 176.870 0.002 0.000 1.033 51 L CA -0.667 54.173 54.840 0.001 0.000 0.814 51 L CB 1.244 43.304 42.059 0.001 0.000 1.203 51 L HN 0.174 nan 8.230 nan 0.000 0.423 52 E N 4.422 124.622 120.200 0.001 0.000 2.212 52 E HA 0.532 4.883 4.350 0.002 0.000 0.268 52 E C -0.776 175.824 176.600 0.001 0.000 0.902 52 E CA -0.732 55.669 56.400 0.002 0.000 0.779 52 E CB 3.150 32.851 29.700 0.001 0.000 1.172 52 E HN 0.449 nan 8.360 nan 0.000 0.409 53 L N 1.459 122.683 121.223 0.002 0.000 2.334 53 L HA 0.402 4.743 4.340 0.002 0.000 0.277 53 L C 0.400 177.271 176.870 0.002 0.000 1.075 53 L CA -0.355 54.486 54.840 0.002 0.000 0.804 53 L CB 0.899 42.960 42.059 0.003 0.000 1.174 53 L HN 0.478 nan 8.230 nan 0.000 0.438 54 E N 3.392 123.592 120.200 0.001 0.000 2.260 54 E HA 0.248 4.600 4.350 0.002 0.000 0.266 54 E C -0.968 175.632 176.600 0.001 0.000 0.887 54 E CA -0.846 55.555 56.400 0.001 0.000 0.777 54 E CB 1.812 31.512 29.700 -0.000 0.000 1.205 54 E HN 0.476 nan 8.360 nan 0.000 0.414 55 R N 2.942 123.443 120.500 0.001 0.000 2.491 55 R HA 0.333 4.674 4.340 0.002 0.000 0.283 55 R C -0.057 176.243 176.300 0.000 0.000 1.072 55 R CA 0.908 57.009 56.100 0.001 0.000 1.048 55 R CB 0.889 31.191 30.300 0.002 0.000 0.983 55 R HN 0.617 nan 8.270 nan 0.000 0.450 56 A N 2.957 125.777 122.820 -0.000 0.000 2.242 56 A HA 0.461 4.783 4.320 0.002 0.000 0.205 56 A C -0.334 177.248 177.584 -0.003 0.000 1.353 56 A CA 0.594 52.629 52.037 -0.002 0.000 1.005 56 A CB 0.670 19.667 19.000 -0.004 0.000 1.127 56 A HN 0.738 nan 8.150 nan 0.000 0.498 57 A N -0.102 122.718 122.820 -0.001 0.000 2.605 57 A HA 0.564 4.885 4.320 0.002 0.000 0.294 57 A C -2.118 175.468 177.584 0.003 0.000 1.062 57 A CA -0.642 51.394 52.037 -0.001 0.000 0.682 57 A CB 0.522 19.518 19.000 -0.006 0.000 1.278 57 A HN 0.014 nan 8.150 nan 0.000 0.410 58 D N 0.777 121.181 120.400 0.006 0.000 2.382 58 D HA 0.354 4.995 4.640 0.002 0.000 0.245 58 D C -0.025 176.285 176.300 0.016 0.000 1.120 58 D CA 0.227 54.235 54.000 0.012 0.000 0.890 58 D CB 1.464 42.273 40.800 0.015 0.000 1.201 58 D HN 0.197 nan 8.370 nan 0.000 0.433 59 V N 3.803 123.731 119.914 0.023 0.000 2.372 59 V HA 0.291 4.412 4.120 0.002 0.000 0.261 59 V C 0.606 176.730 176.094 0.050 0.000 1.055 59 V CA 0.128 62.447 62.300 0.032 0.000 0.930 59 V CB -0.338 31.504 31.823 0.031 0.000 1.031 59 V HN 0.574 nan 8.190 nan 0.000 0.479 60 R N 3.876 124.414 120.500 0.064 0.000 2.728 60 R HA 0.320 4.661 4.340 0.002 0.000 0.274 60 R C -1.389 175.003 176.300 0.152 0.000 1.030 60 R CA -0.905 55.261 56.100 0.109 0.000 0.876 60 R CB 1.170 31.524 30.300 0.089 0.000 1.259 60 R HN 0.543 nan 8.270 nan 0.000 0.468 61 W N 2.599 123.899 121.300 0.000 0.000 2.266 61 W HA 0.229 4.890 4.660 0.001 0.000 0.317 61 W C -1.042 175.477 176.519 0.000 0.000 1.310 61 W CA 0.142 57.487 57.345 0.000 0.000 1.207 61 W CB 1.293 30.753 29.460 0.000 0.000 1.199 61 W HN 0.578 nan 8.180 nan 0.000 0.544 62 E N 3.863 123.835 120.200 -0.380 0.000 2.081 62 E HA 0.015 4.367 4.350 0.002 0.000 0.276 62 E C 1.020 177.453 176.600 -0.278 0.000 0.950 62 E CA -0.120 56.135 56.400 -0.241 0.000 0.776 62 E CB 1.656 31.220 29.700 -0.227 0.000 1.094 62 E HN 0.491 nan 8.360 nan 0.000 0.402 63 E N 2.177 122.362 120.200 -0.025 0.000 2.118 63 E HA -0.245 4.107 4.350 0.002 0.000 0.195 63 E C 1.665 178.256 176.600 -0.015 0.000 0.992 63 E CA 1.410 57.844 56.400 0.058 0.000 0.804 63 E CB 0.001 29.765 29.700 0.107 0.000 0.741 63 E HN 0.417 nan 8.360 nan 0.000 0.458 64 Q N 0.157 119.929 119.800 -0.046 0.000 2.170 64 Q HA 0.009 4.350 4.340 0.002 0.000 0.203 64 Q C 2.031 177.984 176.000 -0.079 0.000 0.976 64 Q CA 1.638 57.413 55.803 -0.045 0.000 0.858 64 Q CB -0.548 28.165 28.738 -0.042 0.000 0.907 64 Q HN 0.406 nan 8.270 nan 0.000 0.433 65 A N -0.025 122.704 122.820 -0.151 0.000 1.968 65 A HA -0.136 4.185 4.320 0.002 0.000 0.217 65 A C 1.970 179.450 177.584 -0.172 0.000 1.169 65 A CA 1.325 53.252 52.037 -0.184 0.000 0.638 65 A CB -0.549 18.286 19.000 -0.275 0.000 0.812 65 A HN 0.553 nan 8.150 nan 0.000 0.446 66 E N -0.077 120.021 120.200 -0.171 0.000 2.110 66 E HA -0.156 4.196 4.350 0.002 0.000 0.193 66 E C 1.739 178.356 176.600 0.029 0.000 0.988 66 E CA 1.162 57.558 56.400 -0.007 0.000 0.804 66 E CB -0.176 29.662 29.700 0.230 0.000 0.745 66 E HN 0.688 nan 8.360 nan 0.000 0.458 67 I N 0.478 121.055 120.570 0.011 0.000 2.193 67 I HA -0.206 3.965 4.170 0.002 0.000 0.240 67 I C 2.583 178.701 176.117 0.001 0.000 1.084 67 I CA 1.411 62.721 61.300 0.016 0.000 1.365 67 I CB -0.127 37.881 38.000 0.013 0.000 1.064 67 I HN 0.148 nan 8.210 nan 0.000 0.410 68 S N -0.513 115.176 115.700 -0.018 0.000 2.503 68 S HA 0.268 4.739 4.470 0.002 0.000 0.215 68 S C 1.647 176.231 174.600 -0.027 0.000 1.003 68 S CA 0.474 58.662 58.200 -0.020 0.000 0.910 68 S CB 0.816 64.001 63.200 -0.025 0.000 0.790 68 S HN 0.605 nan 8.310 nan 0.000 0.514 69 G N 0.114 108.889 108.800 -0.041 0.000 2.258 69 G HA2 -0.189 3.773 3.960 0.002 0.000 0.233 69 G HA3 -0.189 3.773 3.960 0.002 0.000 0.233 69 G C 0.100 174.958 174.900 -0.070 0.000 1.006 69 G CA 0.189 45.261 45.100 -0.048 0.000 0.620 69 G HN 1.315 nan 8.290 nan 0.000 0.511 70 S N -0.971 114.688 115.700 -0.069 0.000 2.535 70 S HA 0.729 5.200 4.470 0.002 0.000 0.272 70 S C -1.023 173.534 174.600 -0.071 0.000 1.149 70 S CA 0.842 58.998 58.200 -0.073 0.000 0.888 70 S CB 1.850 65.020 63.200 -0.051 0.000 1.110 70 S HN 1.548 nan 8.310 nan 0.000 0.463 71 S N 3.324 118.976 115.700 -0.080 0.000 2.533 71 S HA 0.736 5.208 4.470 0.002 0.000 0.271 71 S C -2.975 171.589 174.600 -0.059 0.000 1.143 71 S CA -1.012 57.148 58.200 -0.066 0.000 0.891 71 S CB 1.351 64.507 63.200 -0.073 0.000 1.105 71 S HN 0.698 nan 8.310 nan 0.000 0.468 72 P HA 0.376 nan 4.420 nan 0.000 0.271 72 P C -0.990 176.287 177.300 -0.038 0.000 1.216 72 P CA -0.270 62.808 63.100 -0.037 0.000 0.776 72 P CB 0.334 32.018 31.700 -0.027 0.000 0.881 73 I N 3.092 123.641 120.570 -0.035 0.000 2.304 73 I HA 0.088 4.259 4.170 0.002 0.000 0.291 73 I C 0.788 176.892 176.117 -0.022 0.000 1.018 73 I CA -1.155 60.126 61.300 -0.032 0.000 1.260 73 I CB 1.026 39.006 38.000 -0.033 0.000 1.390 73 I HN 0.283 nan 8.210 nan 0.000 0.475 74 L N 7.470 128.682 121.223 -0.018 0.000 2.540 74 L HA 0.081 4.423 4.340 0.002 0.000 0.276 74 L C -0.103 176.761 176.870 -0.010 0.000 1.212 74 L CA 1.168 56.001 54.840 -0.012 0.000 0.893 74 L CB 0.230 42.283 42.059 -0.009 0.000 1.138 74 L HN 0.581 nan 8.230 nan 0.000 0.491 75 S N 5.029 120.724 115.700 -0.009 0.000 2.599 75 S HA 0.778 5.249 4.470 0.002 0.000 0.294 75 S C -0.508 174.089 174.600 -0.005 0.000 1.094 75 S CA -0.574 57.622 58.200 -0.007 0.000 0.931 75 S CB 1.729 64.925 63.200 -0.008 0.000 1.093 75 S HN 0.548 nan 8.310 nan 0.000 0.488 86 I N 2.913 123.482 120.570 -0.002 0.000 2.556 86 I HA 0.252 4.423 4.170 0.002 0.000 0.284 86 I C 0.552 176.667 176.117 -0.004 0.000 1.114 86 I CA 0.037 61.335 61.300 -0.003 0.000 1.418 86 I CB 0.596 38.594 38.000 -0.003 0.000 1.394 86 I HN 0.461 nan 8.210 nan 0.000 0.552 87 K N 6.284 126.682 120.400 -0.004 0.000 2.253 87 K HA 0.227 4.548 4.320 0.002 0.000 0.277 87 K C 0.310 176.907 176.600 -0.006 0.000 1.053 87 K CA -0.512 55.772 56.287 -0.005 0.000 0.892 87 K CB 0.695 33.192 32.500 -0.005 0.000 1.102 87 K HN 0.517 nan 8.250 nan 0.000 0.469 88 N N 2.799 121.496 118.700 -0.005 0.000 2.392 88 N HA -0.032 4.709 4.740 0.002 0.000 0.177 88 N C -0.650 174.856 175.510 -0.006 0.000 1.066 88 N CA 0.496 53.543 53.050 -0.006 0.000 0.895 88 N CB 0.505 38.989 38.487 -0.005 0.000 0.988 88 N HN 0.704 nan 8.380 nan 0.000 0.457 89 E N 0.507 120.704 120.200 -0.006 0.000 2.354 89 E HA 0.103 4.454 4.350 0.002 0.000 0.283 89 E C -1.788 174.809 176.600 -0.006 0.000 0.938 89 E CA -0.507 55.889 56.400 -0.006 0.000 0.777 89 E CB 1.558 31.254 29.700 -0.005 0.000 1.222 89 E HN -0.150 nan 8.360 nan 0.000 0.423 90 E N 3.097 123.293 120.200 -0.006 0.000 2.259 90 E HA 0.138 4.490 4.350 0.002 0.000 0.281 90 E C -1.175 175.422 176.600 -0.005 0.000 1.037 90 E CA 0.057 56.454 56.400 -0.006 0.000 0.854 90 E CB 0.950 30.646 29.700 -0.006 0.000 1.051 90 E HN 0.368 nan 8.360 nan 0.000 0.409 91 E N 4.194 124.392 120.200 -0.004 0.000 2.073 91 E HA 0.045 4.396 4.350 0.002 0.000 0.269 91 E C 0.156 176.754 176.600 -0.003 0.000 0.917 91 E CA -0.272 56.126 56.400 -0.004 0.000 0.757 91 E CB 1.238 30.936 29.700 -0.003 0.000 1.111 91 E HN 0.746 nan 8.360 nan 0.000 0.410 92 E N 3.145 123.343 120.200 -0.004 0.000 2.118 92 E HA -0.262 4.089 4.350 0.002 0.000 0.195 92 E C 1.780 178.379 176.600 -0.003 0.000 0.992 92 E CA 1.270 57.668 56.400 -0.003 0.000 0.804 92 E CB 0.285 29.983 29.700 -0.004 0.000 0.741 92 E HN 0.485 nan 8.360 nan 0.000 0.458 93 Q N 0.800 120.599 119.800 -0.003 0.000 2.369 93 Q HA -0.066 4.276 4.340 0.002 0.000 0.206 93 Q C 0.473 176.472 176.000 -0.002 0.000 0.963 93 Q CA 1.167 56.969 55.803 -0.002 0.000 0.894 93 Q CB -0.366 28.371 28.738 -0.002 0.000 0.965 93 Q HN 0.170 nan 8.270 nan 0.000 0.475 94 T N -0.766 113.787 114.554 -0.002 0.000 2.859 94 T HA 0.539 4.890 4.350 0.002 0.000 0.281 94 T C -0.363 174.336 174.700 -0.001 0.000 1.005 94 T CA -1.078 61.021 62.100 -0.002 0.000 1.025 94 T CB 1.691 70.558 68.868 -0.002 0.000 0.977 94 T HN 0.139 nan 8.240 nan 0.000 0.458 95 L N 3.852 125.075 121.223 -0.001 0.000 2.283 95 L HA 0.582 4.924 4.340 0.002 0.000 0.287 95 L C 0.879 177.748 176.870 -0.001 0.000 1.073 95 L CA 1.434 56.274 54.840 -0.001 0.000 0.822 95 L CB -0.732 41.327 42.059 -0.000 0.000 1.186 95 L HN 1.340 nan 8.230 nan 0.000 0.436 96 G N 0.000 108.800 108.800 -0.001 0.000 5.446 96 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 96 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 96 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 96 G HN 0.000 nan 8.290 nan 0.000 0.925