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_F 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 0.000 174.749 174.700 0.081 0.000 1.109 158 T CA 0.000 62.132 62.100 0.053 0.000 1.349 158 T CB 0.000 68.895 68.868 0.045 0.000 0.612 159 G N 0.759 109.621 108.800 0.104 0.000 2.645 159 G HA2 0.083 4.043 3.960 -0.000 0.000 0.239 159 G HA3 0.083 4.043 3.960 -0.000 0.000 0.239 159 G C 0.279 175.303 174.900 0.207 0.000 1.331 159 G CA 0.641 45.815 45.100 0.123 0.000 0.890 159 G HN 2.400 nan 8.290 nan 0.000 0.572 160 T N -3.181 111.471 114.554 0.164 0.000 3.243 160 T HA 0.549 4.899 4.350 -0.000 0.000 0.245 160 T C 1.406 176.233 174.700 0.210 0.000 1.263 160 T CA 0.822 63.048 62.100 0.210 0.000 1.228 160 T CB 0.474 69.328 68.868 -0.023 0.000 1.097 160 T HN 0.707 nan 8.240 nan 0.000 0.628 161 T N 2.012 116.687 114.554 0.201 0.000 2.867 161 T HA 0.156 4.506 4.350 -0.000 0.000 0.268 161 T C 0.827 175.612 174.700 0.143 0.000 1.057 161 T CA 0.610 62.788 62.100 0.129 0.000 1.136 161 T CB -0.296 68.620 68.868 0.080 0.000 0.874 161 T HN 0.573 nan 8.240 nan 0.000 0.466 162 I N 2.017 122.712 120.570 0.208 0.000 2.441 162 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 162 I C 0.537 176.815 176.117 0.268 0.000 1.049 162 I CA -0.547 60.859 61.300 0.177 0.000 1.381 162 I CB 0.699 38.728 38.000 0.048 0.000 1.409 162 I HN -0.046 nan 8.210 nan 0.000 0.523 163 K N 6.089 126.589 120.400 0.167 0.000 2.489 163 K HA -0.005 4.315 4.320 -0.000 0.000 0.278 163 K C -0.385 176.338 176.600 0.204 0.000 1.000 163 K CA -0.218 56.164 56.287 0.158 0.000 1.012 163 K CB 0.434 32.988 32.500 0.089 0.000 0.903 163 K HN 0.408 nan 8.250 nan 0.000 0.485 164 F N 4.276 124.262 119.950 0.061 0.000 2.495 164 F HA 0.154 4.681 4.527 -0.000 0.000 0.365 164 F C -0.294 175.530 175.800 0.040 0.000 1.090 164 F CA -0.008 58.014 58.000 0.038 0.000 1.235 164 F CB 0.372 39.360 39.000 -0.021 0.000 1.119 164 F HN 0.576 nan 8.300 nan 0.000 0.562 165 N N 7.110 125.298 118.700 -0.853 0.000 2.519 165 N HA 0.369 5.109 4.740 -0.000 0.000 0.291 165 N C -3.178 171.834 175.510 -0.829 0.000 1.107 165 N CA -2.079 50.522 53.050 -0.749 0.000 0.904 165 N CB 1.899 40.215 38.487 -0.286 0.000 1.500 165 N HN 0.188 nan 8.380 nan 0.000 0.510 166 P HA 0.272 nan 4.420 nan 0.000 0.270 166 P C -2.609 174.614 177.300 -0.127 0.000 1.242 166 P CA -0.940 61.946 63.100 -0.357 0.000 0.768 166 P CB 0.010 31.642 31.700 -0.113 0.000 0.820 167 P HA 0.024 nan 4.420 nan 0.000 0.265 167 P C 0.382 177.709 177.300 0.046 0.000 1.193 167 P CA 0.447 63.553 63.100 0.010 0.000 0.765 167 P CB 0.127 31.854 31.700 0.044 0.000 0.823 168 T N 0.220 114.787 114.554 0.022 0.000 2.918 168 T HA 0.763 5.113 4.350 -0.000 0.000 0.283 168 T C 0.363 175.082 174.700 0.032 0.000 1.001 168 T CA -0.477 61.638 62.100 0.024 0.000 1.041 168 T CB 1.580 70.452 68.868 0.007 0.000 1.028 168 T HN 0.517 nan 8.240 nan 0.000 0.511 169 G N -0.101 108.714 108.800 0.026 0.000 2.634 169 G HA2 0.614 4.574 3.960 -0.000 0.000 0.309 169 G HA3 0.614 4.574 3.960 -0.000 0.000 0.309 169 G C -1.315 173.591 174.900 0.011 0.000 1.299 169 G CA -0.743 44.371 45.100 0.023 0.000 0.798 169 G HN 0.874 nan 8.290 nan 0.000 0.490 170 T N -0.003 114.555 114.554 0.008 0.000 2.903 170 T HA 0.718 5.068 4.350 -0.000 0.000 0.299 170 T C -1.552 173.147 174.700 -0.002 0.000 1.093 170 T CA -0.403 61.698 62.100 0.002 0.000 1.002 170 T CB 2.458 71.328 68.868 0.003 0.000 1.127 170 T HN 0.623 nan 8.240 nan 0.000 0.488 171 D N -0.179 120.219 120.400 -0.005 0.000 2.779 171 D HA 0.503 5.143 4.640 -0.000 0.000 0.331 171 D C -1.138 175.159 176.300 -0.006 0.000 1.331 171 D CA -0.130 53.865 54.000 -0.007 0.000 0.866 171 D CB 2.172 42.964 40.800 -0.014 0.000 1.409 171 D HN 0.686 nan 8.370 nan 0.000 0.486 172 T N -1.719 112.831 114.554 -0.006 0.000 2.906 172 T HA 0.814 5.164 4.350 -0.000 0.000 0.295 172 T C -0.145 174.551 174.700 -0.006 0.000 1.075 172 T CA -0.658 61.439 62.100 -0.005 0.000 1.005 172 T CB 1.767 70.633 68.868 -0.003 0.000 1.136 172 T HN 0.369 nan 8.240 nan 0.000 0.498 180 T N 3.806 118.359 114.554 -0.002 0.000 2.823 180 T HA 0.552 4.901 4.350 -0.000 0.000 0.279 180 T C -0.485 174.214 174.700 -0.002 0.000 0.998 180 T CA -0.593 61.506 62.100 -0.002 0.000 0.994 180 T CB 0.511 69.378 68.868 -0.002 0.000 0.960 180 T HN 0.592 nan 8.240 nan 0.000 0.448 181 N N 3.682 122.381 118.700 -0.002 0.000 2.497 181 N HA 0.395 5.135 4.740 -0.000 0.000 0.271 181 N C -0.090 175.419 175.510 -0.002 0.000 1.142 181 N CA -0.155 52.894 53.050 -0.002 0.000 0.965 181 N CB 0.533 39.019 38.487 -0.001 0.000 1.077 181 N HN 0.741 nan 8.380 nan 0.000 0.462 182 I N -2.272 118.296 120.570 -0.002 0.000 2.785 182 I HA 0.552 4.722 4.170 -0.000 0.000 0.302 182 I C 0.164 176.280 176.117 -0.002 0.000 1.069 182 I CA -0.994 60.304 61.300 -0.003 0.000 1.045 182 I CB 2.127 40.124 38.000 -0.004 0.000 1.236 182 I HN 0.180 nan 8.210 nan 0.000 0.429 183 S N 2.052 117.752 115.700 -0.001 0.000 2.616 183 S HA 0.768 5.238 4.470 -0.000 0.000 0.277 183 S C -0.199 174.402 174.600 0.001 0.000 1.234 183 S CA 0.054 58.255 58.200 0.001 0.000 1.028 183 S CB 0.913 64.114 63.200 0.002 0.000 0.988 183 S HN 0.942 nan 8.310 nan 0.000 0.522 184 T N 1.237 115.793 114.554 0.003 0.000 2.906 184 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 184 T C -1.471 173.240 174.700 0.019 0.000 1.061 184 T CA -1.018 61.083 62.100 0.003 0.000 1.000 184 T CB 1.416 70.275 68.868 -0.014 0.000 1.103 184 T HN 0.539 nan 8.240 nan 0.000 0.486 185 K N 1.480 121.898 120.400 0.030 0.000 2.426 185 K HA 0.244 4.564 4.320 -0.000 0.000 0.254 185 K C -1.142 175.528 176.600 0.116 0.000 0.936 185 K CA -0.627 55.697 56.287 0.063 0.000 0.801 185 K CB 1.889 34.420 32.500 0.052 0.000 1.139 185 K HN 0.847 nan 8.250 nan 0.000 0.424 186 H N 3.139 122.240 119.070 0.053 0.000 2.911 186 H HA 0.069 4.625 4.556 -0.000 0.000 0.273 186 H C -0.059 175.368 175.328 0.166 0.000 1.157 186 H CA -0.416 55.682 56.048 0.084 0.000 1.402 186 H CB 0.684 30.489 29.762 0.072 0.000 1.463 186 H HN 0.239 nan 8.280 nan 0.000 0.475 187 Q N 4.632 124.676 119.800 0.408 0.000 2.945 187 Q HA 0.090 4.430 4.340 -0.000 0.000 0.323 187 Q C -0.765 175.381 176.000 0.244 0.000 1.188 187 Q CA 0.033 56.063 55.803 0.379 0.000 0.929 187 Q CB -0.306 28.561 28.738 0.216 0.000 1.531 187 Q HN 0.403 nan 8.270 nan 0.000 0.444 188 C N 0.116 119.565 119.300 0.249 0.000 2.516 188 C HA 0.356 4.816 4.460 -0.000 0.000 0.338 188 C C 1.747 176.765 174.990 0.046 0.000 1.132 188 C CA -0.834 58.188 59.018 0.006 0.000 1.310 188 C CB 0.287 28.016 27.740 -0.018 0.000 1.898 188 C HN 0.805 nan 8.230 nan 0.000 0.452 189 I N 4.015 124.533 120.570 -0.087 0.000 2.248 189 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 189 I C 2.344 178.466 176.117 0.009 0.000 1.107 189 I CA 2.590 63.893 61.300 0.006 0.000 1.373 189 I CB 0.442 38.231 38.000 -0.352 0.000 1.055 189 I HN 0.933 nan 8.210 nan 0.000 0.418 190 T N -1.514 113.009 114.554 -0.052 0.000 3.163 190 T HA 0.150 4.500 4.350 -0.000 0.000 0.260 190 T C 1.546 176.236 174.700 -0.016 0.000 1.156 190 T CA 0.557 62.668 62.100 0.018 0.000 1.072 190 T CB -0.224 68.641 68.868 -0.006 0.000 0.937 190 T HN 0.384 nan 8.240 nan 0.000 0.528 191 A N 1.026 123.773 122.820 -0.121 0.000 2.123 191 A HA 0.431 4.751 4.320 -0.000 0.000 0.214 191 A C 1.210 178.774 177.584 -0.033 0.000 1.152 191 A CA -0.023 51.887 52.037 -0.212 0.000 0.728 191 A CB -0.483 18.112 19.000 -0.674 0.000 0.814 191 A HN 0.581 nan 8.150 nan 0.000 0.464 192 M N 0.009 119.652 119.600 0.072 0.000 2.238 192 M HA 0.108 4.588 4.480 -0.000 0.000 0.347 192 M C 0.999 177.351 176.300 0.087 0.000 1.173 192 M CA -0.062 55.307 55.300 0.115 0.000 1.147 192 M CB 0.763 33.521 32.600 0.263 0.000 1.547 192 M HN 0.162 nan 8.290 nan 0.000 0.455 193 K N 1.539 121.957 120.400 0.030 0.000 2.074 193 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 193 K C 1.403 177.979 176.600 -0.040 0.000 1.048 193 K CA 1.840 58.126 56.287 -0.002 0.000 0.926 193 K CB -0.029 32.461 32.500 -0.016 0.000 0.713 193 K HN 0.583 nan 8.250 nan 0.000 0.444 194 E N -0.792 119.343 120.200 -0.108 0.000 2.333 194 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 194 E C 0.796 177.170 176.600 -0.377 0.000 1.007 194 E CA 1.121 57.344 56.400 -0.295 0.000 0.845 194 E CB 0.027 29.430 29.700 -0.495 0.000 0.766 194 E HN 0.463 nan 8.360 nan 0.000 0.507 195 Y N -0.255 120.050 120.300 0.009 0.000 2.471 195 Y HA 0.125 4.675 4.550 -0.000 0.000 0.249 195 Y C 1.683 177.583 175.900 -0.000 0.000 1.116 195 Y CA -0.232 57.874 58.100 0.010 0.000 1.240 195 Y CB 0.506 38.979 38.460 0.023 0.000 1.251 195 Y HN 0.061 nan 8.280 nan 0.000 0.527 196 E N 0.315 120.581 120.200 0.111 0.000 2.265 196 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 196 E C 1.609 178.239 176.600 0.049 0.000 0.996 196 E CA 1.539 57.978 56.400 0.065 0.000 0.832 196 E CB -0.246 29.476 29.700 0.037 0.000 0.756 196 E HN 0.359 nan 8.360 nan 0.000 0.491 197 S N -0.209 115.519 115.700 0.046 0.000 2.593 197 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 197 S C 0.377 175.001 174.600 0.040 0.000 0.966 197 S CA -0.359 57.861 58.200 0.033 0.000 0.914 197 S CB 0.000 63.211 63.200 0.019 0.000 0.776 197 S HN 0.092 nan 8.310 nan 0.000 0.523 198 K N 1.357 121.793 120.400 0.060 0.000 2.435 198 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 198 K C -0.602 176.021 176.600 0.039 0.000 0.954 198 K CA -0.608 55.712 56.287 0.054 0.000 0.820 198 K CB 2.160 34.708 32.500 0.079 0.000 1.292 198 K HN 0.275 nan 8.250 nan 0.000 0.436 199 S N 0.837 116.547 115.700 0.018 0.000 2.652 199 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 199 S C 1.409 175.998 174.600 -0.020 0.000 1.243 199 S CA -0.775 57.424 58.200 -0.002 0.000 0.999 199 S CB 0.497 63.692 63.200 -0.008 0.000 0.973 199 S HN 0.603 nan 8.310 nan 0.000 0.544 200 L N 0.371 121.568 121.223 -0.042 0.000 2.043 200 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 200 L C 2.637 179.467 176.870 -0.067 0.000 1.075 200 L CA 1.750 56.548 54.840 -0.070 0.000 0.752 200 L CB -0.874 41.137 42.059 -0.080 0.000 0.891 200 L HN 0.675 nan 8.230 nan 0.000 0.432 201 E N 0.191 120.356 120.200 -0.059 0.000 2.110 201 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 201 E C 2.077 178.643 176.600 -0.057 0.000 0.988 201 E CA 1.045 57.403 56.400 -0.070 0.000 0.804 201 E CB -0.133 29.529 29.700 -0.063 0.000 0.745 201 E HN 0.472 nan 8.360 nan 0.000 0.458 202 E N 0.238 120.420 120.200 -0.030 0.000 2.051 202 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 202 E C 2.094 178.696 176.600 0.003 0.000 0.991 202 E CA 0.865 57.259 56.400 -0.009 0.000 0.799 202 E CB -0.157 29.547 29.700 0.007 0.000 0.748 202 E HN 0.212 nan 8.360 nan 0.000 0.449 203 L N 0.490 121.716 121.223 0.004 0.000 2.046 203 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 203 L C 2.772 179.648 176.870 0.010 0.000 1.077 203 L CA 1.168 56.019 54.840 0.019 0.000 0.747 203 L CB -0.429 41.621 42.059 -0.015 0.000 0.896 203 L HN 0.087 nan 8.230 nan 0.000 0.432 204 R N 0.265 120.748 120.500 -0.029 0.000 2.081 204 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 204 R C 2.343 178.631 176.300 -0.020 0.000 1.131 204 R CA 1.517 57.597 56.100 -0.034 0.000 0.960 204 R CB -0.262 29.959 30.300 -0.130 0.000 0.856 204 R HN 0.180 nan 8.270 nan 0.000 0.436 205 L N 1.530 122.720 121.223 -0.055 0.000 2.083 205 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 205 L C 1.698 178.611 176.870 0.071 0.000 1.083 205 L CA 1.837 56.665 54.840 -0.019 0.000 0.752 205 L CB -0.352 41.688 42.059 -0.032 0.000 0.899 205 L HN 0.207 nan 8.230 nan 0.000 0.433 206 E N -0.614 119.622 120.200 0.060 0.000 2.051 206 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 206 E C 1.830 178.488 176.600 0.097 0.000 0.991 206 E CA 1.412 57.855 56.400 0.072 0.000 0.799 206 E CB -0.151 29.588 29.700 0.064 0.000 0.748 206 E HN 0.522 nan 8.360 nan 0.000 0.449 207 D N -0.168 120.304 120.400 0.119 0.000 2.123 207 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 207 D C 1.767 178.163 176.300 0.159 0.000 0.992 207 D CA 1.060 55.138 54.000 0.130 0.000 0.833 207 D CB -0.262 40.621 40.800 0.138 0.000 0.954 207 D HN 0.190 nan 8.370 nan 0.000 0.455 208 Y N 1.355 121.654 120.300 -0.002 0.000 2.181 208 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 208 Y C 2.589 178.489 175.900 0.001 0.000 1.146 208 Y CA 1.085 59.184 58.100 -0.003 0.000 1.164 208 Y CB -0.465 37.992 38.460 -0.005 0.000 0.982 208 Y HN 0.066 nan 8.280 nan 0.000 0.515 209 Q N -1.072 118.819 119.800 0.152 0.000 2.124 209 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 209 Q C 2.129 178.155 176.000 0.043 0.000 0.977 209 Q CA 1.298 57.148 55.803 0.079 0.000 0.850 209 Q CB -0.268 28.510 28.738 0.067 0.000 0.901 209 Q HN 0.444 nan 8.270 nan 0.000 0.429 210 A N 0.717 123.562 122.820 0.042 0.000 2.251 210 A HA -0.023 4.297 4.320 -0.000 0.000 0.209 210 A C 0.504 178.087 177.584 -0.002 0.000 1.187 210 A CA 0.056 52.106 52.037 0.022 0.000 0.823 210 A CB -0.060 18.958 19.000 0.031 0.000 0.846 210 A HN 0.417 nan 8.150 nan 0.000 0.486 211 N N -0.523 118.162 118.700 -0.025 0.000 2.727 211 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 211 N C 0.050 175.519 175.510 -0.068 0.000 1.048 211 N CA 0.950 53.956 53.050 -0.075 0.000 0.714 211 N CB -1.175 37.276 38.487 -0.061 0.000 0.959 211 N HN 0.685 nan 8.380 nan 0.000 0.544 212 R N 0.809 121.282 120.500 -0.044 0.000 3.785 212 R HA 0.176 4.516 4.340 -0.000 0.000 0.255 212 R C -0.026 176.251 176.300 -0.039 0.000 1.485 212 R CA -0.367 55.718 56.100 -0.024 0.000 1.555 212 R CB 0.231 30.539 30.300 0.013 0.000 1.362 212 R HN 0.159 nan 8.270 nan 0.000 0.702 213 K N 0.000 120.342 120.400 -0.097 0.000 0.000 213 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 213 K CA 0.000 56.216 56.287 -0.119 0.000 0.000 213 K CB 0.000 32.338 32.500 -0.270 0.000 0.000 213 K HN 0.000 nan 8.250 nan 0.000 0.000