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 2f4k_1_A DATA FIRST_RESID 42 DATA SEQUENCE LSDEDFKAVF GMTRSAFANL PLWXQQHLXK EKGLF 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 42 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 42 L C 0.000 176.907 176.870 0.062 0.000 1.165 42 L CA 0.000 54.858 54.840 0.031 0.000 0.813 42 L CB 0.000 42.109 42.059 0.084 0.000 0.961 43 S N 1.871 117.600 115.700 0.047 0.000 2.596 43 S HA -0.005 4.483 4.470 0.030 0.000 0.260 43 S C 0.667 175.310 174.600 0.073 0.000 1.336 43 S CA -0.676 57.550 58.200 0.042 0.000 0.993 43 S CB 1.293 64.508 63.200 0.026 0.000 0.923 43 S HN 0.463 8.791 8.310 0.031 0.000 0.567 44 D N 1.875 122.299 120.400 0.040 0.000 2.123 44 D HA -0.298 4.366 4.640 0.040 0.000 0.196 44 D C 2.069 178.429 176.300 0.099 0.000 0.992 44 D CA 3.397 57.426 54.000 0.048 0.000 0.833 44 D CB -0.575 40.227 40.800 0.004 0.000 0.954 44 D HN 0.554 8.936 8.370 0.020 0.000 0.455 45 E N -1.330 118.909 120.200 0.065 0.000 2.072 45 E HA -0.231 4.157 4.350 0.063 0.000 0.191 45 E C 2.439 179.078 176.600 0.064 0.000 0.985 45 E CA 2.863 59.298 56.400 0.058 0.000 0.801 45 E CB -0.408 29.310 29.700 0.030 0.000 0.750 45 E HN 0.224 8.613 8.360 0.047 0.000 0.452 46 D N 0.050 120.485 120.400 0.057 0.000 2.144 46 D HA -0.215 4.420 4.640 -0.008 0.000 0.200 46 D C 2.290 178.616 176.300 0.042 0.000 0.978 46 D CA 3.058 57.072 54.000 0.023 0.000 0.833 46 D CB -0.324 40.477 40.800 0.003 0.000 0.961 46 D HN -0.487 7.917 8.370 0.056 0.000 0.470 47 F N 1.055 121.002 119.950 -0.005 0.000 2.102 47 F HA -0.404 4.178 4.527 0.091 0.000 0.298 47 F C 1.029 176.891 175.800 0.103 0.000 1.105 47 F CA 3.715 61.754 58.000 0.066 0.000 1.239 47 F CB 0.360 39.383 39.000 0.037 0.000 0.991 47 F HN -0.064 8.390 8.300 0.257 0.000 0.474 48 K N -1.363 119.217 120.400 0.300 0.000 2.097 48 K HA -0.295 4.398 4.320 0.270 -0.211 0.206 48 K C 2.552 179.189 176.600 0.062 0.000 1.049 48 K CA 3.107 59.513 56.287 0.199 0.000 0.933 48 K CB -0.141 32.450 32.500 0.151 0.000 0.717 48 K HN -0.377 8.053 8.250 0.300 0.000 0.442 49 A N -0.766 122.056 122.820 0.004 0.000 1.898 49 A HA -0.147 4.153 4.320 -0.032 0.000 0.216 49 A C 1.511 179.008 177.584 -0.146 0.000 1.181 49 A CA 2.778 54.783 52.037 -0.054 0.000 0.620 49 A CB -0.509 18.456 19.000 -0.057 0.000 0.819 49 A HN -0.543 7.537 8.150 0.023 0.084 0.442 50 V N -2.286 117.466 119.914 -0.270 0.000 2.283 50 V HA -0.254 3.609 4.120 -0.428 0.000 0.243 50 V C 1.249 176.968 176.094 -0.625 0.000 1.039 50 V CA 3.287 65.262 62.300 -0.542 0.000 1.016 50 V CB 0.073 31.377 31.823 -0.865 0.000 0.650 50 V HN -0.443 7.607 8.190 -0.234 0.000 0.449 51 F N -6.715 113.060 119.950 -0.291 0.000 2.746 51 F HA 0.000 4.436 4.527 -0.153 0.000 0.297 51 F C 0.881 176.649 175.800 -0.054 0.000 1.113 51 F CA -0.003 57.873 58.000 -0.207 0.000 1.367 51 F CB 0.783 39.549 39.000 -0.390 0.000 1.111 51 F HN -0.346 7.755 8.300 -0.331 0.000 0.590 52 G N -0.266 108.592 108.800 0.097 0.000 2.160 52 G HA2 -0.316 3.760 3.960 0.066 0.000 0.251 52 G HA3 -0.316 3.692 3.960 0.080 0.000 0.251 52 G C -1.057 173.928 174.900 0.141 0.000 1.008 52 G CA 0.620 45.777 45.100 0.096 0.000 0.724 52 G HN -0.155 8.159 8.290 0.041 0.000 0.514 53 M N -6.403 113.325 119.600 0.214 0.000 2.682 53 M HA 0.325 4.904 4.480 0.166 0.000 0.272 53 M C -1.956 174.534 176.300 0.316 0.000 1.232 53 M CA -1.818 53.619 55.300 0.229 0.000 0.849 53 M CB 2.156 34.897 32.600 0.236 0.000 1.695 53 M HN -0.781 7.621 8.290 0.249 0.037 0.481 54 T N -2.830 111.854 114.554 0.216 0.000 2.813 54 T HA 0.187 4.651 4.350 0.191 0.000 0.297 54 T C 1.078 175.837 174.700 0.099 0.000 1.036 54 T CA -1.168 61.027 62.100 0.158 0.000 1.044 54 T CB 1.822 70.721 68.868 0.051 0.000 0.993 54 T HN 0.168 8.504 8.240 0.161 0.000 0.535 55 R N 0.910 121.226 120.500 -0.306 0.000 2.103 55 R HA -0.393 3.247 4.340 -1.167 0.000 0.242 55 R C 2.263 178.454 176.300 -0.182 0.000 1.142 55 R CA 4.662 60.351 56.100 -0.686 0.000 0.960 55 R CB -0.403 29.420 30.300 -0.795 0.000 0.858 55 R HN 0.686 8.776 8.270 -0.301 0.000 0.439 56 S N -1.370 114.271 115.700 -0.098 0.000 2.383 56 S HA -0.211 4.238 4.470 -0.035 0.000 0.227 56 S C 1.285 175.898 174.600 0.021 0.000 1.026 56 S CA 3.338 61.519 58.200 -0.030 0.000 0.981 56 S CB -0.734 62.447 63.200 -0.031 0.000 0.818 56 S HN -0.146 8.084 8.310 -0.113 0.013 0.472 57 A N 1.655 124.508 122.820 0.054 0.000 1.902 57 A HA -0.246 4.093 4.320 0.032 0.000 0.217 57 A C 1.596 179.234 177.584 0.090 0.000 1.181 57 A CA 2.748 54.826 52.037 0.069 0.000 0.623 57 A CB -0.679 18.376 19.000 0.092 0.000 0.818 57 A HN -0.460 7.721 8.150 0.051 0.000 0.443 58 F N -0.301 119.651 119.950 0.003 0.000 2.126 58 F HA -0.391 4.115 4.527 -0.035 0.000 0.299 58 F C 2.085 177.846 175.800 -0.064 0.000 1.096 58 F CA 3.140 61.130 58.000 -0.018 0.000 1.255 58 F CB 0.303 39.347 39.000 0.074 0.000 0.997 58 F HN -0.361 8.129 8.300 0.317 0.000 0.479 59 A N -3.759 119.136 122.820 0.124 0.000 2.121 59 A HA -0.239 4.090 4.320 0.016 0.000 0.218 59 A C 0.280 177.822 177.584 -0.070 0.000 1.154 59 A CA 1.863 53.912 52.037 0.020 0.000 0.679 59 A CB -0.623 18.401 19.000 0.039 0.000 0.795 59 A HN -0.356 7.896 8.150 0.170 0.000 0.458 60 N N -3.036 115.620 118.700 -0.074 0.000 2.446 60 N HA -0.092 4.606 4.740 -0.071 0.000 0.179 60 N C 0.306 175.728 175.510 -0.147 0.000 1.054 60 N CA 0.566 53.565 53.050 -0.085 0.000 0.905 60 N CB 0.583 39.038 38.487 -0.053 0.000 0.973 60 N HN -0.663 7.537 8.380 -0.047 0.153 0.448 61 L N 1.171 122.250 121.223 -0.239 0.000 2.467 61 L HA 0.038 4.206 4.340 -0.286 0.000 0.270 61 L C -1.790 174.870 176.870 -0.349 0.000 1.205 61 L CA -1.304 53.332 54.840 -0.340 0.000 0.828 61 L CB -0.555 41.203 42.059 -0.502 0.000 1.101 61 L HN -0.741 7.187 8.230 -0.253 0.151 0.479 62 P HA 0.023 4.333 4.420 -0.183 0.000 0.267 62 P C -0.045 177.015 177.300 -0.401 0.000 1.200 62 P CA -0.791 62.111 63.100 -0.330 0.000 0.772 62 P CB 0.718 32.212 31.700 -0.344 0.000 0.855 63 L N 0.758 121.874 121.223 -0.177 0.000 2.043 63 L HA -0.175 4.072 4.340 -0.155 0.000 0.212 63 L C -0.712 176.115 176.870 -0.071 0.000 1.075 63 L CA 2.185 56.960 54.840 -0.109 0.000 0.752 63 L CB -0.348 41.712 42.059 0.002 0.000 0.891 63 L HN 0.248 8.420 8.230 -0.096 0.000 0.432 67 Q N 0.859 120.686 119.800 0.045 0.000 2.119 67 Q HA -0.118 4.324 4.340 0.170 0.000 0.201 67 Q C 1.610 177.728 176.000 0.197 0.000 0.972 67 Q CA 0.806 56.699 55.803 0.150 0.000 0.847 67 Q CB 0.294 29.116 28.738 0.141 0.000 0.903 67 Q HN 0.337 nan 8.270 nan 0.000 0.433 68 H N 0.771 119.906 119.070 0.109 0.000 2.319 68 H HA -0.270 4.374 4.556 0.147 0.000 0.299 68 H C -0.394 175.019 175.328 0.141 0.000 1.092 68 H CA 2.758 58.888 56.048 0.136 0.000 1.302 68 H CB 0.499 30.360 29.762 0.166 0.000 1.373 68 H HN -0.482 7.963 8.280 0.275 0.000 0.497 72 E N 2.563 122.741 120.200 -0.035 0.000 2.110 72 E HA -0.264 4.032 4.350 -0.090 0.000 0.193 72 E C 1.123 177.696 176.600 -0.045 0.000 0.988 72 E CA 2.394 58.752 56.400 -0.070 0.000 0.804 72 E CB 0.266 29.909 29.700 -0.095 0.000 0.745 72 E HN -0.135 8.207 8.360 -0.029 0.000 0.458 73 K N -4.372 116.008 120.400 -0.033 0.000 2.426 73 K HA 0.058 4.292 4.320 -0.142 0.000 0.193 73 K C 0.034 176.571 176.600 -0.105 0.000 1.028 73 K CA -0.824 55.385 56.287 -0.130 0.000 1.047 73 K CB -0.022 32.284 32.500 -0.323 0.000 0.821 73 K HN -0.504 7.742 8.250 0.026 0.020 0.513 74 G N 0.188 108.966 108.800 -0.037 0.000 2.198 74 G HA2 -0.423 3.538 3.960 0.001 0.000 0.257 74 G HA3 -0.423 3.514 3.960 -0.038 0.000 0.257 74 G C -0.926 173.968 174.900 -0.010 0.000 1.042 74 G CA 0.759 45.846 45.100 -0.021 0.000 0.791 74 G HN -0.411 7.696 8.290 -0.012 0.176 0.502 75 L N -2.280 118.958 121.223 0.024 0.000 2.260 75 L HA 0.367 4.711 4.340 0.006 0.000 0.265 75 L C 1.283 178.272 176.870 0.199 0.000 1.015 75 L CA -1.441 53.422 54.840 0.039 0.000 0.826 75 L CB 1.333 43.362 42.059 -0.050 0.000 1.373 75 L HN -0.484 7.775 8.230 0.048 0.000 0.450 76 F N 0.000 119.999 119.950 0.082 0.000 0.000 76 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 76 F CA 0.000 58.042 58.000 0.071 0.000 0.000 76 F CB 0.000 39.050 39.000 0.083 0.000 0.000 76 F HN 0.000 nan 8.300 nan 0.000 0.000