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 1e4s_1_A DATA FIRST_RESID 33 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 33 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 33 D C 0.000 176.366 176.300 0.110 0.000 2.045 33 D CA 0.000 54.034 54.000 0.057 0.000 0.868 33 D CB 0.000 40.833 40.800 0.055 0.000 0.688 34 H N -0.705 118.418 119.070 0.088 0.000 2.908 34 H HA 0.111 4.735 4.556 0.112 0.000 0.350 34 H C -2.146 173.271 175.328 0.148 0.000 1.217 34 H CA -0.918 55.202 56.048 0.120 0.000 1.168 34 H CB 1.153 31.012 29.762 0.162 0.000 1.891 34 H HN -0.422 7.498 8.280 -0.600 0.000 0.566 35 Y N 0.831 121.124 120.300 -0.012 0.000 2.361 35 Y HA 0.179 4.650 4.550 -0.132 0.000 0.337 35 Y C -1.330 174.484 175.900 -0.144 0.000 0.965 35 Y CA -1.122 56.909 58.100 -0.115 0.000 1.091 35 Y CB 1.786 40.161 38.460 -0.141 0.000 1.182 35 Y HN 0.078 8.476 8.280 0.197 0.000 0.450 36 N N 6.295 124.924 118.700 -0.119 0.000 2.501 36 N HA 0.193 4.718 4.740 -0.358 0.000 0.245 36 N C -0.318 174.883 175.510 -0.515 0.000 0.974 36 N CA -0.708 52.174 53.050 -0.280 0.000 0.941 36 N CB 1.097 39.624 38.487 0.066 0.000 1.122 36 N HN 0.138 8.690 8.380 0.286 0.000 0.507 37 c N 4.168 122.321 118.600 -0.746 0.000 2.576 37 c HA 0.004 4.304 4.570 -0.449 0.000 0.267 37 c C -0.164 173.824 174.090 -0.171 0.000 1.364 37 c CA 0.558 56.589 56.329 -0.497 0.000 1.723 37 c CB -1.273 40.942 42.510 -0.492 0.000 1.778 37 c HN 0.777 8.536 8.230 -0.784 0.000 0.572 38 V N -0.944 118.904 119.914 -0.109 0.000 2.649 38 V HA -0.165 4.151 4.120 -0.019 -0.207 0.248 38 V C 2.250 178.344 176.094 0.001 0.000 1.054 38 V CA 2.412 64.699 62.300 -0.023 0.000 1.073 38 V CB 0.053 31.885 31.823 0.015 0.000 0.699 38 V HN -0.308 7.857 8.190 -0.135 -0.056 0.463 39 S N -0.022 115.684 115.700 0.010 0.000 2.423 39 S HA -0.202 4.287 4.470 0.031 0.000 0.231 39 S C 1.190 175.812 174.600 0.035 0.000 1.014 39 S CA 2.460 60.679 58.200 0.032 0.000 0.965 39 S CB -0.261 62.970 63.200 0.052 0.000 0.785 39 S HN -0.359 7.949 8.310 -0.002 0.000 0.495 40 S N -0.791 114.932 115.700 0.038 0.000 2.489 40 S HA -0.014 4.486 4.470 0.051 0.000 0.228 40 S C -0.282 174.337 174.600 0.031 0.000 0.995 40 S CA 2.020 60.249 58.200 0.048 0.000 0.934 40 S CB 0.870 64.118 63.200 0.079 0.000 0.771 40 S HN -0.139 8.164 8.310 0.025 0.022 0.522 41 G N -0.853 107.958 108.800 0.020 0.000 2.231 41 G HA2 -0.255 3.718 3.960 0.021 0.000 0.206 41 G HA3 -0.255 3.715 3.960 0.016 0.000 0.206 41 G C 0.045 174.954 174.900 0.014 0.000 0.996 41 G CA -0.105 45.005 45.100 0.017 0.000 0.645 41 G HN -0.561 7.569 8.290 0.013 0.169 0.498 42 G N -0.362 108.443 108.800 0.008 0.000 2.563 42 G HA2 0.210 4.210 3.960 0.001 0.000 0.283 42 G HA3 0.210 4.163 3.960 0.015 0.016 0.283 42 G C -2.605 172.291 174.900 -0.008 0.000 1.309 42 G CA -1.055 44.047 45.100 0.004 0.000 1.022 42 G HN -0.543 7.681 8.290 0.008 0.070 0.501 43 Q N -2.750 117.048 119.800 -0.003 0.000 2.484 43 Q HA 0.350 4.691 4.340 0.002 0.000 0.285 43 Q C -2.370 173.632 176.000 0.003 0.000 1.097 43 Q CA -1.889 53.917 55.803 0.004 0.000 0.802 43 Q CB 4.997 33.747 28.738 0.020 0.000 1.444 43 Q HN 0.576 8.708 8.270 0.004 0.140 0.429 44 c N 4.575 123.193 118.600 0.029 0.000 2.264 44 c HA 0.699 5.468 4.570 0.017 -0.189 0.322 44 c C -0.703 173.440 174.090 0.089 0.000 1.210 44 c CA -1.815 54.545 56.329 0.052 0.000 1.539 44 c CB -1.206 41.369 42.510 0.108 0.000 2.167 44 c HN 0.483 8.740 8.230 0.045 0.000 0.463 45 L N 6.126 127.396 121.223 0.078 0.000 2.488 45 L HA 0.359 4.764 4.340 0.108 0.000 0.249 45 L C -0.059 176.901 176.870 0.150 0.000 1.151 45 L CA -1.160 53.742 54.840 0.104 0.000 0.806 45 L CB 1.230 43.336 42.059 0.078 0.000 1.261 45 L HN 0.307 8.570 8.230 0.056 0.000 0.484 46 Y N -0.749 119.570 120.300 0.031 0.000 2.503 46 Y HA -0.156 4.417 4.550 0.040 0.000 0.278 46 Y C -0.326 175.592 175.900 0.031 0.000 1.111 46 Y CA 1.192 59.311 58.100 0.031 0.000 1.270 46 Y CB 0.730 39.201 38.460 0.019 0.000 1.063 46 Y HN 0.187 8.620 8.280 0.254 0.000 0.548 47 S N -0.265 115.418 115.700 -0.028 0.000 2.718 47 S HA 0.025 4.353 4.470 -0.237 0.000 0.300 47 S C -1.104 173.466 174.600 -0.051 0.000 1.117 47 S CA -1.193 56.949 58.200 -0.097 0.000 1.002 47 S CB 2.553 65.763 63.200 0.017 0.000 1.092 47 S HN -0.816 7.553 8.310 0.098 0.000 0.542 48 A N 0.298 123.088 122.820 -0.049 0.000 2.598 48 A HA -0.148 4.155 4.320 -0.029 0.000 0.239 48 A C 0.249 177.841 177.584 0.013 0.000 1.032 48 A CA 0.864 52.889 52.037 -0.020 0.000 0.760 48 A CB 0.521 19.513 19.000 -0.013 0.000 0.946 48 A HN -0.009 8.102 8.150 -0.064 0.000 0.512 49 c N 4.441 123.052 118.600 0.018 0.000 2.334 49 c HA -0.064 4.534 4.570 0.047 0.000 0.395 49 c C -0.633 173.492 174.090 0.059 0.000 1.507 49 c CA -1.635 54.718 56.329 0.039 0.000 1.494 49 c CB -1.598 40.930 42.510 0.030 0.000 2.509 49 c HN 0.175 8.409 8.230 0.007 0.000 0.599 50 P HA 0.193 4.697 4.420 0.141 0.000 0.275 50 P C 0.732 178.110 177.300 0.130 0.000 1.228 50 P CA -0.827 62.374 63.100 0.167 0.000 0.786 50 P CB 0.788 32.654 31.700 0.276 0.000 0.927 51 I N -3.500 117.091 120.570 0.037 0.000 2.530 51 I HA -0.317 3.819 4.170 -0.058 0.000 0.257 51 I C -0.515 175.517 176.117 -0.141 0.000 1.179 51 I CA 2.129 63.365 61.300 -0.107 0.000 1.440 51 I CB -0.231 37.626 38.000 -0.238 0.000 1.087 51 I HN -0.124 8.113 8.210 0.044 0.000 0.440 52 F N -1.002 118.952 119.950 0.007 0.000 2.449 52 F HA -0.167 4.364 4.527 0.006 0.000 0.299 52 F C 0.548 176.353 175.800 0.007 0.000 1.092 52 F CA 1.776 59.781 58.000 0.007 0.000 1.446 52 F CB 0.047 39.052 39.000 0.008 0.000 1.084 52 F HN -0.220 8.175 8.300 0.232 0.044 0.567 53 T N -5.280 109.366 114.554 0.154 0.000 2.888 53 T HA 0.376 4.837 4.350 0.089 -0.058 0.288 53 T C -1.863 172.867 174.700 0.049 0.000 1.063 53 T CA -1.662 60.494 62.100 0.093 0.000 1.010 53 T CB 3.240 72.165 68.868 0.095 0.000 1.214 53 T HN -0.285 7.861 8.240 0.146 0.181 0.533 54 K N -1.113 119.310 120.400 0.038 0.000 2.109 54 K HA 0.224 4.553 4.320 0.016 0.000 0.243 54 K C -1.296 175.320 176.600 0.028 0.000 1.006 54 K CA -1.631 54.671 56.287 0.025 0.000 0.917 54 K CB 2.490 35.004 32.500 0.023 0.000 1.081 54 K HN 0.787 8.969 8.250 0.042 0.093 0.468 55 I N 1.480 122.064 120.570 0.023 0.000 2.304 55 I HA 0.186 4.374 4.170 0.029 0.000 0.291 55 I C -0.575 175.566 176.117 0.040 0.000 1.018 55 I CA -0.700 60.617 61.300 0.028 0.000 1.260 55 I CB 0.993 39.005 38.000 0.018 0.000 1.390 55 I HN 0.373 8.593 8.210 0.017 0.000 0.475 56 Q N 7.485 127.320 119.800 0.058 0.000 2.247 56 Q HA 0.062 4.451 4.340 0.082 0.000 0.205 56 Q C -0.077 176.013 176.000 0.150 0.000 0.896 56 Q CA -1.364 54.500 55.803 0.102 0.000 0.950 56 Q CB 0.115 28.921 28.738 0.113 0.000 1.054 56 Q HN 0.461 8.761 8.270 0.049 0.000 0.482 57 G N -0.927 107.930 108.800 0.095 0.000 2.952 57 G HA2 -0.289 3.733 3.960 0.102 0.000 0.226 57 G HA3 -0.289 3.695 3.960 0.040 0.000 0.226 57 G C -1.633 173.321 174.900 0.089 0.000 1.462 57 G CA -0.317 44.834 45.100 0.085 0.000 1.157 57 G HN 0.061 8.296 8.290 0.064 0.093 0.544 58 T N 0.819 115.457 114.554 0.139 0.000 2.864 58 T HA 0.286 4.663 4.350 0.045 0.000 0.289 58 T C -1.124 173.606 174.700 0.052 0.000 1.082 58 T CA -2.137 60.011 62.100 0.081 0.000 1.009 58 T CB 2.101 71.009 68.868 0.066 0.000 1.234 58 T HN -0.422 7.956 8.240 0.229 0.000 0.526 59 c N -0.952 117.633 118.600 -0.024 0.000 2.880 59 c HA 0.382 4.731 4.570 -0.369 0.000 0.387 59 c C 0.652 174.651 174.090 -0.152 0.000 2.619 59 c CA -0.924 55.298 56.329 -0.178 0.000 1.790 59 c CB 2.051 44.526 42.510 -0.057 0.000 2.560 59 c HN 0.275 8.508 8.230 0.006 0.000 0.452 60 Y N 0.823 121.141 120.300 0.030 0.000 2.165 60 Y HA -0.352 4.247 4.550 0.081 0.000 0.286 60 Y C 0.877 176.808 175.900 0.053 0.000 1.155 60 Y CA 2.997 61.129 58.100 0.053 0.000 1.164 60 Y CB 0.199 38.679 38.460 0.034 0.000 0.978 60 Y HN 0.432 8.574 8.280 -0.230 0.000 0.513 61 R N -3.334 117.285 120.500 0.198 0.000 2.888 61 R HA 0.255 4.656 4.340 0.102 0.000 0.264 61 R C 0.440 176.777 176.300 0.061 0.000 1.045 61 R CA -1.057 55.111 56.100 0.114 0.000 0.962 61 R CB 2.989 33.357 30.300 0.113 0.000 1.210 61 R HN -0.554 7.847 8.270 0.224 0.003 0.479 62 G N 0.619 109.439 108.800 0.034 0.000 2.471 62 G HA2 -0.199 3.763 3.960 0.003 0.000 0.219 62 G HA3 -0.199 3.766 3.960 0.008 0.000 0.219 62 G C 0.073 174.955 174.900 -0.030 0.000 1.125 62 G CA 1.393 46.496 45.100 0.005 0.000 0.775 62 G HN 0.428 8.741 8.290 0.039 0.000 0.548 63 K N -2.305 118.071 120.400 -0.040 0.000 2.283 63 K HA -0.122 4.098 4.320 -0.166 0.000 0.202 63 K C -1.073 175.401 176.600 -0.210 0.000 1.048 63 K CA 0.553 56.752 56.287 -0.145 0.000 0.948 63 K CB -0.107 32.327 32.500 -0.111 0.000 0.742 63 K HN -0.159 8.055 8.250 -0.003 0.034 0.458 64 A N -3.925 118.854 122.820 -0.068 0.000 2.322 64 A HA 0.227 4.704 4.320 -0.091 -0.212 0.327 64 A C -1.806 175.775 177.584 -0.004 0.000 1.134 64 A CA -1.250 50.773 52.037 -0.023 0.000 0.831 64 A CB 2.575 21.643 19.000 0.112 0.000 1.288 64 A HN -0.691 7.311 8.150 -0.005 0.144 0.472 65 K N -1.669 118.734 120.400 0.005 0.000 2.498 65 K HA 0.471 4.791 4.320 -0.001 0.000 0.254 65 K C -1.387 175.214 176.600 0.000 0.000 0.933 65 K CA -1.265 55.023 56.287 0.001 0.000 0.806 65 K CB 3.468 35.968 32.500 -0.001 0.000 1.301 65 K HN -0.344 7.917 8.250 0.018 0.000 0.432 66 c N 1.323 119.912 118.600 -0.018 0.000 2.534 66 c HA 0.670 5.372 4.570 -0.050 -0.162 0.385 66 c C 0.325 174.416 174.090 0.002 0.000 1.264 66 c CA 0.387 56.693 56.329 -0.039 0.000 2.342 66 c CB 0.237 42.696 42.510 -0.085 0.000 2.564 66 c HN 0.389 8.613 8.230 -0.010 0.000 0.603 67 c N 2.527 121.130 118.600 0.005 0.000 3.090 67 c HA 1.106 5.967 4.570 0.031 -0.272 0.305 67 c C -1.496 172.610 174.090 0.026 0.000 1.292 67 c CA -1.327 55.018 56.329 0.027 0.000 1.482 67 c CB 4.659 47.193 42.510 0.040 0.000 1.897 67 c HN 1.049 9.229 8.230 -0.010 0.044 0.469 68 K N 0.000 120.421 120.400 0.034 0.000 2.780 68 K HA 0.000 4.338 4.320 0.029 0.000 0.191 68 K CA 0.000 56.306 56.287 0.032 0.000 0.838 68 K CB 0.000 32.519 32.500 0.031 0.000 1.064 68 K HN 0.000 8.372 8.250 0.039 -0.098 0.543