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 3mmy_1_D DATA FIRST_RESID 158 DATA SEQUENCE TGTTIKFNPP TGTDTMXXXX XSTNISTKHQ CITAMKEYES KSLEELRLED DATA SEQUENCE YQANRK 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 158 T HA 0.000 nan 4.350 nan 0.000 0.228 158 T C 0.000 174.748 174.700 0.079 0.000 1.109 158 T CA 0.000 62.133 62.100 0.054 0.000 1.349 158 T CB 0.000 68.893 68.868 0.042 0.000 0.612 159 G N 2.476 111.338 108.800 0.104 0.000 2.632 159 G HA2 -0.092 3.869 3.960 0.001 0.000 0.224 159 G HA3 -0.092 3.869 3.960 0.001 0.000 0.224 159 G C 0.221 175.244 174.900 0.203 0.000 1.341 159 G CA 0.229 45.402 45.100 0.121 0.000 0.880 159 G HN 1.680 nan 8.290 nan 0.000 0.566 160 T N -2.846 111.802 114.554 0.156 0.000 3.213 160 T HA 0.540 4.891 4.350 0.001 0.000 0.240 160 T C 1.467 176.293 174.700 0.209 0.000 1.033 160 T CA 0.861 63.079 62.100 0.197 0.000 1.087 160 T CB 0.293 69.143 68.868 -0.030 0.000 1.119 160 T HN 0.776 nan 8.240 nan 0.000 0.571 161 T N 1.862 116.537 114.554 0.202 0.000 2.867 161 T HA 0.150 4.500 4.350 0.001 0.000 0.268 161 T C 0.871 175.657 174.700 0.143 0.000 1.057 161 T CA 0.546 62.725 62.100 0.130 0.000 1.136 161 T CB -0.286 68.631 68.868 0.081 0.000 0.874 161 T HN 0.566 nan 8.240 nan 0.000 0.466 162 I N 2.093 122.787 120.570 0.206 0.000 2.471 162 I HA 0.110 4.281 4.170 0.001 0.000 0.286 162 I C 0.628 176.902 176.117 0.262 0.000 1.079 162 I CA -0.498 60.906 61.300 0.173 0.000 1.398 162 I CB 0.622 38.645 38.000 0.039 0.000 1.403 162 I HN -0.013 nan 8.210 nan 0.000 0.530 163 K N 6.212 126.709 120.400 0.163 0.000 2.489 163 K HA -0.022 4.299 4.320 0.001 0.000 0.278 163 K C -0.390 176.332 176.600 0.203 0.000 1.000 163 K CA -0.166 56.215 56.287 0.157 0.000 1.012 163 K CB 0.418 32.973 32.500 0.090 0.000 0.903 163 K HN 0.390 nan 8.250 nan 0.000 0.485 164 F N 4.450 124.438 119.950 0.064 0.000 2.495 164 F HA 0.134 4.661 4.527 0.000 0.000 0.365 164 F C -0.192 175.633 175.800 0.041 0.000 1.090 164 F CA -0.035 57.990 58.000 0.042 0.000 1.235 164 F CB 0.352 39.343 39.000 -0.015 0.000 1.119 164 F HN 0.537 nan 8.300 nan 0.000 0.562 165 N N 7.501 125.724 118.700 -0.795 0.000 2.533 165 N HA 0.371 5.111 4.740 0.001 0.000 0.289 165 N C -3.208 171.804 175.510 -0.829 0.000 1.103 165 N CA -2.250 50.384 53.050 -0.694 0.000 0.877 165 N CB 1.899 40.224 38.487 -0.269 0.000 1.419 165 N HN 0.187 nan 8.380 nan 0.000 0.517 166 P HA 0.281 nan 4.420 nan 0.000 0.270 166 P C -2.604 174.606 177.300 -0.149 0.000 1.242 166 P CA -0.940 61.919 63.100 -0.401 0.000 0.768 166 P CB -0.044 31.583 31.700 -0.122 0.000 0.820 167 P HA 0.021 nan 4.420 nan 0.000 0.265 167 P C 0.368 177.689 177.300 0.035 0.000 1.193 167 P CA 0.455 63.552 63.100 -0.006 0.000 0.765 167 P CB 0.100 31.818 31.700 0.030 0.000 0.823 168 T N 0.238 114.802 114.554 0.016 0.000 2.918 168 T HA 0.753 5.104 4.350 0.001 0.000 0.283 168 T C 0.388 175.105 174.700 0.028 0.000 1.001 168 T CA -0.478 61.634 62.100 0.020 0.000 1.041 168 T CB 1.590 70.460 68.868 0.005 0.000 1.028 168 T HN 0.518 nan 8.240 nan 0.000 0.511 169 G N -0.135 108.679 108.800 0.023 0.000 2.634 169 G HA2 0.619 4.580 3.960 0.001 0.000 0.309 169 G HA3 0.619 4.580 3.960 0.001 0.000 0.309 169 G C -1.325 173.580 174.900 0.008 0.000 1.299 169 G CA -0.753 44.358 45.100 0.019 0.000 0.798 169 G HN 0.869 nan 8.290 nan 0.000 0.490 170 T N 0.038 114.594 114.554 0.005 0.000 2.903 170 T HA 0.716 5.067 4.350 0.001 0.000 0.299 170 T C -1.532 173.165 174.700 -0.004 0.000 1.093 170 T CA -0.425 61.675 62.100 0.000 0.000 1.002 170 T CB 2.447 71.316 68.868 0.002 0.000 1.127 170 T HN 0.615 nan 8.240 nan 0.000 0.488 171 D N -0.162 120.235 120.400 -0.006 0.000 2.779 171 D HA 0.506 5.146 4.640 0.001 0.000 0.331 171 D C -1.138 175.158 176.300 -0.007 0.000 1.331 171 D CA -0.156 53.839 54.000 -0.009 0.000 0.866 171 D CB 2.218 43.008 40.800 -0.016 0.000 1.409 171 D HN 0.686 nan 8.370 nan 0.000 0.486 172 T N -1.738 112.811 114.554 -0.007 0.000 2.901 172 T HA 0.821 5.172 4.350 0.001 0.000 0.293 172 T C -0.093 174.603 174.700 -0.007 0.000 1.084 172 T CA -0.669 61.427 62.100 -0.006 0.000 1.008 172 T CB 1.945 70.811 68.868 -0.004 0.000 1.170 172 T HN 0.387 nan 8.240 nan 0.000 0.509 180 T N 4.958 119.510 114.554 -0.002 0.000 2.823 180 T HA 0.504 4.855 4.350 0.001 0.000 0.279 180 T C -0.412 174.286 174.700 -0.002 0.000 0.998 180 T CA -0.838 61.261 62.100 -0.002 0.000 0.994 180 T CB 0.877 69.744 68.868 -0.002 0.000 0.960 180 T HN 0.630 nan 8.240 nan 0.000 0.448 181 N N 3.158 121.857 118.700 -0.002 0.000 2.497 181 N HA 0.399 5.139 4.740 0.001 0.000 0.271 181 N C -0.162 175.347 175.510 -0.002 0.000 1.142 181 N CA -0.263 52.786 53.050 -0.002 0.000 0.965 181 N CB 0.736 39.223 38.487 -0.001 0.000 1.077 181 N HN 0.667 nan 8.380 nan 0.000 0.462 182 I N -2.464 118.105 120.570 -0.003 0.000 2.740 182 I HA 0.548 4.718 4.170 0.001 0.000 0.303 182 I C 0.162 176.277 176.117 -0.002 0.000 1.044 182 I CA -1.004 60.295 61.300 -0.003 0.000 1.064 182 I CB 2.138 40.135 38.000 -0.004 0.000 1.249 182 I HN 0.198 nan 8.210 nan 0.000 0.433 183 S N 2.145 117.845 115.700 -0.001 0.000 2.616 183 S HA 0.739 5.210 4.470 0.001 0.000 0.277 183 S C -0.175 174.426 174.600 0.001 0.000 1.234 183 S CA 0.070 58.271 58.200 0.001 0.000 1.028 183 S CB 0.842 64.043 63.200 0.003 0.000 0.988 183 S HN 0.947 nan 8.310 nan 0.000 0.522 184 T N 1.279 115.835 114.554 0.003 0.000 2.906 184 T HA 0.620 4.971 4.350 0.001 0.000 0.295 184 T C -1.396 173.316 174.700 0.020 0.000 1.061 184 T CA -0.993 61.109 62.100 0.003 0.000 1.000 184 T CB 1.347 70.207 68.868 -0.014 0.000 1.103 184 T HN 0.591 nan 8.240 nan 0.000 0.486 185 K N 1.243 121.662 120.400 0.033 0.000 2.426 185 K HA 0.272 4.593 4.320 0.001 0.000 0.254 185 K C -1.131 175.542 176.600 0.120 0.000 0.936 185 K CA -0.685 55.641 56.287 0.064 0.000 0.801 185 K CB 1.824 34.356 32.500 0.054 0.000 1.139 185 K HN 0.812 nan 8.250 nan 0.000 0.424 186 H N 3.102 122.200 119.070 0.046 0.000 2.820 186 H HA 0.075 4.632 4.556 0.001 0.000 0.278 186 H C -0.179 175.242 175.328 0.155 0.000 1.142 186 H CA -0.534 55.559 56.048 0.076 0.000 1.346 186 H CB 0.732 30.531 29.762 0.062 0.000 1.438 186 H HN 0.289 nan 8.280 nan 0.000 0.473 187 Q N 4.728 124.774 119.800 0.411 0.000 2.945 187 Q HA 0.100 4.440 4.340 0.001 0.000 0.323 187 Q C -0.799 175.358 176.000 0.260 0.000 1.188 187 Q CA 0.021 56.052 55.803 0.381 0.000 0.929 187 Q CB -0.264 28.606 28.738 0.220 0.000 1.531 187 Q HN 0.407 nan 8.270 nan 0.000 0.444 188 C N 0.140 119.595 119.300 0.258 0.000 2.607 188 C HA 0.355 4.816 4.460 0.001 0.000 0.350 188 C C 1.737 176.785 174.990 0.096 0.000 1.101 188 C CA -0.801 58.237 59.018 0.033 0.000 1.282 188 C CB 0.369 28.090 27.740 -0.032 0.000 1.825 188 C HN 0.812 nan 8.230 nan 0.000 0.460 189 I N 3.906 124.484 120.570 0.014 0.000 2.264 189 I HA -0.159 4.011 4.170 0.001 0.000 0.248 189 I C 2.350 178.482 176.117 0.025 0.000 1.111 189 I CA 2.546 63.896 61.300 0.082 0.000 1.382 189 I CB 0.440 38.280 38.000 -0.268 0.000 1.060 189 I HN 0.941 nan 8.210 nan 0.000 0.418 190 T N -1.628 112.902 114.554 -0.039 0.000 3.163 190 T HA 0.154 4.505 4.350 0.001 0.000 0.260 190 T C 1.538 176.231 174.700 -0.012 0.000 1.156 190 T CA 0.553 62.665 62.100 0.021 0.000 1.072 190 T CB -0.164 68.703 68.868 -0.002 0.000 0.937 190 T HN 0.371 nan 8.240 nan 0.000 0.528 191 A N 1.089 123.838 122.820 -0.118 0.000 2.072 191 A HA 0.430 4.751 4.320 0.001 0.000 0.216 191 A C 1.228 178.788 177.584 -0.041 0.000 1.156 191 A CA -0.027 51.885 52.037 -0.208 0.000 0.701 191 A CB -0.481 18.107 19.000 -0.688 0.000 0.816 191 A HN 0.583 nan 8.150 nan 0.000 0.458 192 M N -0.157 119.475 119.600 0.053 0.000 2.239 192 M HA 0.084 4.565 4.480 0.001 0.000 0.348 192 M C 1.282 177.629 176.300 0.079 0.000 1.239 192 M CA -0.238 55.119 55.300 0.095 0.000 1.114 192 M CB 0.955 33.696 32.600 0.236 0.000 1.641 192 M HN 0.176 nan 8.290 nan 0.000 0.453 193 K N 2.445 122.858 120.400 0.023 0.000 2.074 193 K HA -0.203 4.118 4.320 0.001 0.000 0.209 193 K C 1.151 177.727 176.600 -0.040 0.000 1.048 193 K CA 2.053 58.337 56.287 -0.005 0.000 0.926 193 K CB 0.077 32.566 32.500 -0.018 0.000 0.713 193 K HN 0.616 nan 8.250 nan 0.000 0.444 194 E N -1.399 118.734 120.200 -0.111 0.000 2.333 194 E HA -0.133 4.218 4.350 0.001 0.000 0.198 194 E C 0.900 177.279 176.600 -0.368 0.000 1.007 194 E CA 1.228 57.453 56.400 -0.292 0.000 0.845 194 E CB -0.077 29.340 29.700 -0.470 0.000 0.766 194 E HN 0.524 nan 8.360 nan 0.000 0.507 195 Y N -0.275 120.029 120.300 0.006 0.000 2.453 195 Y HA 0.128 4.679 4.550 0.001 0.000 0.247 195 Y C 1.595 177.495 175.900 -0.000 0.000 1.124 195 Y CA -0.215 57.890 58.100 0.009 0.000 1.243 195 Y CB 0.473 38.946 38.460 0.022 0.000 1.213 195 Y HN 0.066 nan 8.280 nan 0.000 0.523 196 E N 0.296 120.565 120.200 0.114 0.000 2.331 196 E HA -0.175 4.176 4.350 0.001 0.000 0.199 196 E C 1.508 178.139 176.600 0.052 0.000 1.008 196 E CA 1.517 57.957 56.400 0.068 0.000 0.843 196 E CB -0.233 29.490 29.700 0.039 0.000 0.761 196 E HN 0.338 nan 8.360 nan 0.000 0.507 197 S N -0.508 115.223 115.700 0.051 0.000 2.593 197 S HA 0.160 4.631 4.470 0.001 0.000 0.217 197 S C 0.385 175.010 174.600 0.042 0.000 0.966 197 S CA -0.324 57.897 58.200 0.036 0.000 0.914 197 S CB 0.084 63.298 63.200 0.022 0.000 0.776 197 S HN 0.076 nan 8.310 nan 0.000 0.523 198 K N 1.414 121.851 120.400 0.062 0.000 2.443 198 K HA 0.510 4.830 4.320 0.001 0.000 0.251 198 K C -0.662 175.960 176.600 0.038 0.000 0.972 198 K CA -0.586 55.733 56.287 0.053 0.000 0.833 198 K CB 2.190 34.736 32.500 0.077 0.000 1.317 198 K HN 0.271 nan 8.250 nan 0.000 0.441 199 S N 0.824 116.534 115.700 0.016 0.000 2.652 199 S HA 0.260 4.731 4.470 0.001 0.000 0.270 199 S C 1.410 175.996 174.600 -0.023 0.000 1.243 199 S CA -0.764 57.434 58.200 -0.004 0.000 0.999 199 S CB 0.556 63.750 63.200 -0.009 0.000 0.973 199 S HN 0.600 nan 8.310 nan 0.000 0.544 200 L N 0.430 121.627 121.223 -0.043 0.000 2.043 200 L HA -0.184 4.157 4.340 0.001 0.000 0.212 200 L C 2.616 179.442 176.870 -0.073 0.000 1.075 200 L CA 1.742 56.539 54.840 -0.072 0.000 0.752 200 L CB -0.835 41.176 42.059 -0.080 0.000 0.891 200 L HN 0.678 nan 8.230 nan 0.000 0.432 201 E N 0.086 120.247 120.200 -0.065 0.000 2.110 201 E HA -0.191 4.159 4.350 0.001 0.000 0.193 201 E C 2.084 178.644 176.600 -0.067 0.000 0.988 201 E CA 0.984 57.336 56.400 -0.079 0.000 0.804 201 E CB -0.106 29.553 29.700 -0.070 0.000 0.745 201 E HN 0.464 nan 8.360 nan 0.000 0.458 202 E N 0.195 120.373 120.200 -0.038 0.000 2.051 202 E HA -0.151 4.199 4.350 0.001 0.000 0.192 202 E C 2.074 178.670 176.600 -0.006 0.000 0.991 202 E CA 0.877 57.267 56.400 -0.017 0.000 0.799 202 E CB -0.143 29.558 29.700 0.002 0.000 0.748 202 E HN 0.212 nan 8.360 nan 0.000 0.449 203 L N 0.485 121.704 121.223 -0.006 0.000 2.046 203 L HA -0.184 4.157 4.340 0.001 0.000 0.208 203 L C 2.754 179.621 176.870 -0.005 0.000 1.077 203 L CA 1.131 55.975 54.840 0.006 0.000 0.747 203 L CB -0.377 41.667 42.059 -0.025 0.000 0.896 203 L HN 0.076 nan 8.230 nan 0.000 0.432 204 R N 0.319 120.789 120.500 -0.050 0.000 2.073 204 R HA -0.218 4.123 4.340 0.001 0.000 0.234 204 R C 2.342 178.598 176.300 -0.073 0.000 1.134 204 R CA 1.590 57.647 56.100 -0.072 0.000 0.952 204 R CB -0.300 29.895 30.300 -0.174 0.000 0.850 204 R HN 0.186 nan 8.270 nan 0.000 0.433 205 L N 1.519 122.685 121.223 -0.095 0.000 2.083 205 L HA -0.125 4.215 4.340 0.001 0.000 0.209 205 L C 1.710 178.611 176.870 0.052 0.000 1.083 205 L CA 1.829 56.638 54.840 -0.051 0.000 0.752 205 L CB -0.319 41.708 42.059 -0.053 0.000 0.899 205 L HN 0.233 nan 8.230 nan 0.000 0.433 206 E N -0.606 119.622 120.200 0.047 0.000 2.051 206 E HA -0.230 4.121 4.350 0.001 0.000 0.192 206 E C 1.815 178.472 176.600 0.095 0.000 0.991 206 E CA 1.407 57.847 56.400 0.066 0.000 0.799 206 E CB -0.139 29.596 29.700 0.059 0.000 0.748 206 E HN 0.514 nan 8.360 nan 0.000 0.449 207 D N -0.206 120.264 120.400 0.116 0.000 2.123 207 D HA -0.166 4.475 4.640 0.001 0.000 0.196 207 D C 1.738 178.149 176.300 0.184 0.000 0.992 207 D CA 1.054 55.137 54.000 0.137 0.000 0.833 207 D CB -0.242 40.642 40.800 0.141 0.000 0.954 207 D HN 0.194 nan 8.370 nan 0.000 0.455 208 Y N 1.274 121.573 120.300 -0.002 0.000 2.181 208 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 208 Y C 2.555 178.455 175.900 0.000 0.000 1.146 208 Y CA 0.994 59.092 58.100 -0.003 0.000 1.164 208 Y CB -0.519 37.937 38.460 -0.006 0.000 0.982 208 Y HN 0.071 nan 8.280 nan 0.000 0.515 209 Q N -1.019 118.876 119.800 0.158 0.000 2.167 209 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 209 Q C 2.070 178.100 176.000 0.049 0.000 0.970 209 Q CA 1.245 57.098 55.803 0.083 0.000 0.855 209 Q CB -0.246 28.533 28.738 0.068 0.000 0.911 209 Q HN 0.429 nan 8.270 nan 0.000 0.438 210 A N 0.655 123.505 122.820 0.050 0.000 2.278 210 A HA 0.014 4.335 4.320 0.001 0.000 0.212 210 A C 0.406 177.995 177.584 0.008 0.000 1.213 210 A CA 0.172 52.226 52.037 0.029 0.000 0.840 210 A CB -0.333 18.689 19.000 0.037 0.000 0.866 210 A HN 0.510 nan 8.150 nan 0.000 0.489 211 N N -0.701 117.993 118.700 -0.010 0.000 2.708 211 N HA -0.219 4.522 4.740 0.001 0.000 0.251 211 N C 0.140 175.618 175.510 -0.052 0.000 1.017 211 N CA 0.992 54.007 53.050 -0.059 0.000 0.742 211 N CB -1.109 37.345 38.487 -0.054 0.000 0.943 211 N HN 0.614 nan 8.380 nan 0.000 0.539 212 R N 0.857 121.341 120.500 -0.026 0.000 3.436 212 R HA 0.191 4.531 4.340 0.001 0.000 0.247 212 R C -0.245 176.041 176.300 -0.022 0.000 1.434 212 R CA -0.437 55.656 56.100 -0.011 0.000 1.543 212 R CB 0.193 30.506 30.300 0.022 0.000 1.289 212 R HN 0.204 nan 8.270 nan 0.000 0.664 213 K N 0.000 120.351 120.400 -0.081 0.000 0.000 213 K HA 0.000 4.321 4.320 0.001 0.000 0.000 213 K CA 0.000 56.223 56.287 -0.106 0.000 0.000 213 K CB 0.000 32.345 32.500 -0.258 0.000 0.000 213 K HN 0.000 nan 8.250 nan 0.000 0.000