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 1jrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE HGEGTFTSDL SKQMEEEAVR LFIEWLKNGG PSSGAPPPS 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 H HA 0.000 4.568 4.556 0.020 0.000 0.296 1 H C 0.000 175.343 175.328 0.025 0.000 0.993 1 H CA 0.000 56.063 56.048 0.025 0.000 1.023 1 H CB 0.000 29.776 29.762 0.023 0.000 1.292 2 G N 0.008 108.916 108.800 0.179 0.000 3.064 2 G HA2 0.003 4.014 3.960 0.086 0.000 0.151 2 G HA3 0.003 4.019 3.960 0.093 0.000 0.151 2 G C -0.766 174.184 174.900 0.083 0.000 1.489 2 G CA -0.058 45.105 45.100 0.104 0.000 1.066 2 G HN -0.227 8.181 8.290 0.198 0.000 0.740 3 E N 0.552 120.800 120.200 0.080 0.000 2.222 3 E HA 0.202 4.591 4.350 0.064 0.000 0.272 3 E C -0.571 176.100 176.600 0.119 0.000 0.982 3 E CA -0.387 56.059 56.400 0.077 0.000 0.842 3 E CB 0.789 30.523 29.700 0.057 0.000 1.144 3 E HN -0.061 8.344 8.360 0.075 0.000 0.397 4 G N 2.566 111.445 108.800 0.132 0.000 4.144 4 G HA2 0.022 4.172 3.960 0.318 0.000 0.261 4 G HA3 0.022 4.184 3.960 0.337 0.000 0.261 4 G C -0.804 174.183 174.900 0.144 0.000 3.644 4 G CA 0.128 45.385 45.100 0.260 0.000 0.583 4 G HN 0.142 8.483 8.290 0.085 0.000 0.247 5 T N 5.493 120.116 114.554 0.114 0.000 3.783 5 T HA 0.241 4.534 4.350 -0.096 0.000 0.262 5 T C -0.539 174.195 174.700 0.056 0.000 1.381 5 T CA -1.109 60.995 62.100 0.007 0.000 1.155 5 T CB -1.331 67.547 68.868 0.016 0.000 1.256 5 T HN 0.151 8.474 8.240 0.138 0.000 0.807 6 F N -0.368 119.587 119.950 0.007 0.000 2.602 6 F HA 0.434 4.965 4.527 0.006 0.000 0.284 6 F C 0.230 176.033 175.800 0.006 0.000 1.111 6 F CA 0.530 58.534 58.000 0.006 0.000 1.405 6 F CB 0.091 39.096 39.000 0.007 0.000 1.121 6 F HN -0.680 7.346 8.300 -0.346 0.067 0.603 7 T N 3.615 117.698 114.554 -0.784 0.000 2.759 7 T HA -0.379 3.819 4.350 -0.253 0.000 0.269 7 T C 1.846 176.440 174.700 -0.177 0.000 1.042 7 T CA 5.550 67.379 62.100 -0.452 0.000 1.140 7 T CB -0.645 67.892 68.868 -0.552 0.000 0.864 7 T HN 0.133 7.511 8.240 -1.436 0.000 0.455 8 S N -0.161 115.446 115.700 -0.156 0.000 2.359 8 S HA -0.363 4.061 4.470 -0.076 0.000 0.224 8 S C 1.637 176.219 174.600 -0.030 0.000 1.035 8 S CA 4.051 62.205 58.200 -0.076 0.000 1.018 8 S CB -0.202 62.962 63.200 -0.061 0.000 0.876 8 S HN 0.194 8.361 8.310 -0.212 0.016 0.448 9 D N 0.704 121.103 120.400 -0.003 0.000 2.194 9 D HA -0.133 4.517 4.640 0.015 0.000 0.204 9 D C 1.935 178.257 176.300 0.036 0.000 0.964 9 D CA 2.712 56.727 54.000 0.025 0.000 0.846 9 D CB 0.171 40.999 40.800 0.047 0.000 0.962 9 D HN -0.748 7.620 8.370 -0.003 0.000 0.490 10 L N 1.226 122.482 121.223 0.055 0.000 2.046 10 L HA -0.332 4.054 4.340 0.077 0.000 0.208 10 L C 2.023 178.914 176.870 0.035 0.000 1.077 10 L CA 2.678 57.561 54.840 0.071 0.000 0.747 10 L CB 0.043 42.180 42.059 0.129 0.000 0.896 10 L HN 0.262 8.453 8.230 0.055 0.072 0.432 11 S N -1.610 114.095 115.700 0.009 0.000 2.370 11 S HA -0.398 4.073 4.470 0.003 0.000 0.226 11 S C 2.174 176.776 174.600 0.003 0.000 1.033 11 S CA 3.586 61.785 58.200 -0.001 0.000 1.011 11 S CB -0.378 62.810 63.200 -0.019 0.000 0.852 11 S HN -0.041 8.265 8.310 -0.006 0.000 0.457 12 K N 0.936 121.339 120.400 0.005 0.000 2.057 12 K HA -0.282 4.040 4.320 0.003 0.000 0.206 12 K C 2.445 179.053 176.600 0.015 0.000 1.050 12 K CA 3.088 59.380 56.287 0.008 0.000 0.935 12 K CB -0.077 32.428 32.500 0.008 0.000 0.715 12 K HN -0.750 7.503 8.250 0.004 0.000 0.439 13 Q N -0.730 119.083 119.800 0.022 0.000 2.135 13 Q HA -0.362 3.994 4.340 0.026 0.000 0.204 13 Q C 2.637 178.652 176.000 0.025 0.000 0.981 13 Q CA 3.233 59.052 55.803 0.027 0.000 0.856 13 Q CB -0.090 28.669 28.738 0.035 0.000 0.902 13 Q HN -0.063 8.221 8.270 0.024 0.000 0.425 14 M N -1.814 117.799 119.600 0.022 0.000 2.108 14 M HA -0.330 4.163 4.480 0.022 0.000 0.261 14 M C 2.254 178.562 176.300 0.014 0.000 1.066 14 M CA 3.367 58.678 55.300 0.018 0.000 1.107 14 M CB -0.729 31.880 32.600 0.015 0.000 1.356 14 M HN -0.182 8.109 8.290 0.023 0.013 0.406 15 E N -0.977 119.229 120.200 0.009 0.000 2.106 15 E HA -0.318 4.032 4.350 -0.001 0.000 0.192 15 E C 2.692 179.301 176.600 0.015 0.000 0.984 15 E CA 3.230 59.633 56.400 0.005 0.000 0.806 15 E CB -0.419 29.280 29.700 -0.001 0.000 0.750 15 E HN -0.530 7.753 8.360 0.009 0.082 0.458 16 E N -0.954 119.259 120.200 0.022 0.000 2.110 16 E HA -0.303 4.068 4.350 0.034 0.000 0.193 16 E C 2.408 179.033 176.600 0.040 0.000 0.988 16 E CA 2.949 59.368 56.400 0.032 0.000 0.804 16 E CB -0.296 29.422 29.700 0.030 0.000 0.745 16 E HN -0.463 7.826 8.360 0.019 0.082 0.458 17 E N -0.379 119.842 120.200 0.035 0.000 2.077 17 E HA -0.295 4.080 4.350 0.042 0.000 0.193 17 E C 1.905 178.535 176.600 0.049 0.000 0.989 17 E CA 2.598 59.021 56.400 0.039 0.000 0.800 17 E CB -0.521 29.197 29.700 0.031 0.000 0.746 17 E HN -0.257 8.120 8.360 0.029 0.000 0.452 18 A N -1.357 121.487 122.820 0.040 0.000 1.933 18 A HA -0.226 4.120 4.320 0.044 0.000 0.218 18 A C 2.234 179.876 177.584 0.095 0.000 1.175 18 A CA 3.095 55.159 52.037 0.045 0.000 0.628 18 A CB -0.920 18.085 19.000 0.008 0.000 0.814 18 A HN -0.638 7.529 8.150 0.029 0.000 0.444 19 V N -1.152 118.820 119.914 0.097 0.000 2.343 19 V HA -0.527 3.725 4.120 0.220 0.000 0.247 19 V C 2.116 178.325 176.094 0.192 0.000 1.051 19 V CA 3.868 66.266 62.300 0.164 0.000 1.036 19 V CB -1.016 30.877 31.823 0.117 0.000 0.654 19 V HN -0.634 7.490 8.190 0.065 0.105 0.451 20 R N -0.460 120.113 120.500 0.121 0.000 2.091 20 R HA -0.360 4.034 4.340 0.089 0.000 0.238 20 R C 2.710 179.076 176.300 0.111 0.000 1.136 20 R CA 3.685 59.843 56.100 0.097 0.000 0.959 20 R CB -0.331 30.009 30.300 0.066 0.000 0.856 20 R HN -0.724 7.524 8.270 0.095 0.080 0.437 21 L N -1.106 120.191 121.223 0.123 0.000 2.046 21 L HA -0.350 4.053 4.340 0.106 0.000 0.208 21 L C 1.901 178.896 176.870 0.208 0.000 1.077 21 L CA 3.624 58.543 54.840 0.131 0.000 0.747 21 L CB -0.304 41.813 42.059 0.096 0.000 0.896 21 L HN -0.460 7.837 8.230 0.112 0.000 0.432 22 F N 0.255 120.262 119.950 0.095 0.000 2.134 22 F HA -0.399 4.246 4.527 0.197 0.000 0.299 22 F C 1.703 177.644 175.800 0.235 0.000 1.097 22 F CA 3.474 61.575 58.000 0.168 0.000 1.264 22 F CB 0.035 39.097 39.000 0.104 0.000 1.001 22 F HN -0.271 8.226 8.300 0.328 0.000 0.479 23 I N -0.982 119.598 120.570 0.017 0.000 2.179 23 I HA -0.673 3.329 4.170 -0.280 0.000 0.242 23 I C 1.653 177.718 176.117 -0.086 0.000 1.088 23 I CA 4.483 65.719 61.300 -0.106 0.000 1.357 23 I CB -0.249 37.760 38.000 0.015 0.000 1.051 23 I HN 0.383 8.606 8.210 0.195 0.104 0.409 24 E N -0.049 120.158 120.200 0.013 0.000 2.110 24 E HA -0.379 3.964 4.350 -0.011 0.000 0.193 24 E C 2.091 178.713 176.600 0.037 0.000 0.988 24 E CA 3.192 59.606 56.400 0.023 0.000 0.804 24 E CB -0.078 29.658 29.700 0.060 0.000 0.745 24 E HN -0.275 8.119 8.360 0.057 0.000 0.458 25 W N 0.617 121.850 121.300 -0.112 0.000 2.363 25 W HA -0.311 4.313 4.660 -0.059 0.000 0.296 25 W C 1.409 177.833 176.519 -0.159 0.000 1.212 25 W CA 4.527 61.810 57.345 -0.103 0.000 1.260 25 W CB -0.011 29.416 29.460 -0.055 0.000 1.131 25 W HN -0.069 8.153 8.180 0.226 0.093 0.530 26 L N -3.204 117.797 121.223 -0.369 0.000 2.156 26 L HA -0.399 3.499 4.340 -0.836 -0.060 0.208 26 L C 2.688 179.334 176.870 -0.372 0.000 1.095 26 L CA 2.834 57.343 54.840 -0.552 0.000 0.770 26 L CB -0.582 41.170 42.059 -0.511 0.000 0.914 26 L HN -0.229 7.778 8.230 -0.231 0.085 0.439 27 K N -0.617 119.638 120.400 -0.242 0.000 2.097 27 K HA -0.261 3.965 4.320 -0.157 0.000 0.205 27 K C 1.839 178.341 176.600 -0.164 0.000 1.050 27 K CA 2.748 58.936 56.287 -0.164 0.000 0.938 27 K CB 0.040 32.480 32.500 -0.100 0.000 0.718 27 K HN -0.196 7.814 8.250 -0.206 0.117 0.442 28 N N -4.772 113.820 118.700 -0.181 0.000 2.512 28 N HA -0.123 4.553 4.740 -0.107 0.000 0.183 28 N C 0.553 175.938 175.510 -0.208 0.000 1.073 28 N CA 0.900 53.859 53.050 -0.153 0.000 0.911 28 N CB 0.473 38.901 38.487 -0.099 0.000 0.964 28 N HN -0.473 7.794 8.380 -0.190 0.000 0.447 29 G N -3.728 104.880 108.800 -0.320 0.000 2.977 29 G HA2 -0.215 3.596 3.960 -0.249 0.000 0.211 29 G HA3 -0.215 3.595 3.960 -0.250 0.000 0.211 29 G C -0.494 174.097 174.900 -0.515 0.000 0.994 29 G CA -0.562 44.346 45.100 -0.321 0.000 0.795 29 G HN -0.788 7.099 8.290 -0.376 0.177 0.518 30 G N 1.812 110.038 108.800 -0.957 0.000 2.556 30 G HA2 -0.402 1.718 3.960 -3.189 0.000 0.283 30 G HA3 -0.402 2.850 3.960 -1.180 0.000 0.283 30 G C -2.199 171.997 174.900 -1.174 0.000 1.177 30 G CA 0.616 44.688 45.100 -1.714 0.000 0.978 30 G HN -0.037 7.865 8.290 -0.943 -0.179 0.554 31 P HA -0.147 4.534 4.420 0.435 0.000 0.217 31 P C 0.130 177.435 177.300 0.009 0.000 1.150 31 P CA 1.709 64.853 63.100 0.073 0.000 0.832 31 P CB 0.255 32.029 31.700 0.124 0.000 0.787 32 S N -3.141 112.500 115.700 -0.098 0.000 2.596 32 S HA 0.086 4.546 4.470 -0.017 0.000 0.248 32 S C -0.111 174.437 174.600 -0.087 0.000 1.162 32 S CA 0.251 58.412 58.200 -0.064 0.000 1.185 32 S CB -0.916 62.245 63.200 -0.065 0.000 0.833 32 S HN -0.302 7.884 8.310 -0.176 0.018 0.472 33 S N 0.551 116.201 115.700 -0.083 0.000 2.613 33 S HA 0.128 4.548 4.470 -0.082 0.000 0.235 33 S C 0.549 175.151 174.600 0.004 0.000 1.073 33 S CA 0.678 58.832 58.200 -0.075 0.000 0.899 33 S CB 1.103 64.207 63.200 -0.159 0.000 0.818 33 S HN -0.729 7.460 8.310 -0.049 0.092 0.484 34 G N 0.646 109.482 108.800 0.059 0.000 2.796 34 G HA2 -0.294 3.703 3.960 0.062 0.000 0.198 34 G HA3 -0.294 3.699 3.960 0.054 0.000 0.198 34 G C -1.333 173.639 174.900 0.121 0.000 1.062 34 G CA -0.047 45.097 45.100 0.074 0.000 0.752 34 G HN -0.350 7.989 8.290 0.082 0.000 0.487 35 A N 2.085 125.014 122.820 0.182 0.000 2.293 35 A HA 0.571 4.973 4.320 0.136 0.000 0.302 35 A C -2.152 175.629 177.584 0.329 0.000 1.119 35 A CA -2.376 49.788 52.037 0.212 0.000 0.823 35 A CB 0.288 19.410 19.000 0.204 0.000 1.097 35 A HN 0.157 8.415 8.150 0.180 0.000 0.491 36 P HA 0.326 4.806 4.420 0.100 0.000 0.274 36 P C -2.671 174.378 177.300 -0.418 0.000 1.246 36 P CA -1.985 61.115 63.100 0.000 0.000 0.795 36 P CB -0.877 30.791 31.700 -0.054 0.000 1.006 37 P HA 0.268 2.578 4.420 -3.518 0.000 0.276 37 P C -2.149 174.686 177.300 -0.775 0.000 1.230 37 P CA -1.654 60.412 63.100 -1.724 0.000 0.776 37 P CB -0.299 30.602 31.700 -1.332 0.000 0.888 38 P HA 0.114 4.418 4.420 -0.193 0.000 0.268 38 P C -1.318 175.896 177.300 -0.144 0.000 1.485 38 P CA -0.155 62.814 63.100 -0.218 0.000 1.102 38 P CB -0.838 30.823 31.700 -0.066 0.000 1.501 39 S N 0.000 115.604 115.700 -0.159 0.000 2.498 39 S HA 0.000 4.400 4.470 -0.117 0.000 0.327 39 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 39 S CB 0.000 63.106 63.200 -0.156 0.000 0.593 39 S HN 0.000 8.204 8.310 -0.176 0.000 0.517