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_B 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 0.054 0.000 1.349 158 T CB 0.000 68.893 68.868 0.042 0.000 0.612 159 G N 2.161 111.022 108.800 0.102 0.000 2.601 159 G HA2 -0.165 3.798 3.960 0.005 0.000 0.252 159 G HA3 -0.165 3.798 3.960 0.005 0.000 0.252 159 G C 0.279 175.299 174.900 0.200 0.000 1.294 159 G CA 0.498 45.669 45.100 0.119 0.000 0.912 159 G HN 1.777 nan 8.290 nan 0.000 0.574 160 T N -3.179 111.469 114.554 0.156 0.000 3.243 160 T HA 0.554 4.907 4.350 0.005 0.000 0.245 160 T C 1.397 176.220 174.700 0.204 0.000 1.263 160 T CA 0.841 63.060 62.100 0.199 0.000 1.228 160 T CB 0.530 69.380 68.868 -0.031 0.000 1.097 160 T HN 0.687 nan 8.240 nan 0.000 0.628 161 T N 2.051 116.723 114.554 0.197 0.000 2.867 161 T HA 0.151 4.504 4.350 0.005 0.000 0.268 161 T C 0.826 175.611 174.700 0.143 0.000 1.057 161 T CA 0.657 62.834 62.100 0.128 0.000 1.136 161 T CB -0.300 68.616 68.868 0.080 0.000 0.874 161 T HN 0.571 nan 8.240 nan 0.000 0.466 162 I N 2.209 122.904 120.570 0.208 0.000 2.441 162 I HA 0.134 4.307 4.170 0.005 0.000 0.287 162 I C 0.529 176.807 176.117 0.269 0.000 1.049 162 I CA -0.573 60.833 61.300 0.177 0.000 1.381 162 I CB 0.707 38.734 38.000 0.045 0.000 1.409 162 I HN 0.003 nan 8.210 nan 0.000 0.523 163 K N 6.737 127.238 120.400 0.168 0.000 2.489 163 K HA -0.015 4.308 4.320 0.005 0.000 0.278 163 K C -0.438 176.288 176.600 0.209 0.000 1.000 163 K CA -0.258 56.126 56.287 0.160 0.000 1.012 163 K CB 0.451 33.005 32.500 0.091 0.000 0.903 163 K HN 0.422 nan 8.250 nan 0.000 0.485 164 F N 4.271 124.260 119.950 0.064 0.000 2.538 164 F HA 0.164 4.691 4.527 0.001 0.000 0.371 164 F C -0.408 175.418 175.800 0.043 0.000 1.087 164 F CA 0.071 58.096 58.000 0.042 0.000 1.250 164 F CB 0.354 39.344 39.000 -0.017 0.000 1.110 164 F HN 0.663 nan 8.300 nan 0.000 0.570 165 N N 7.072 125.278 118.700 -0.824 0.000 2.519 165 N HA 0.366 5.109 4.740 0.005 0.000 0.291 165 N C -3.172 171.856 175.510 -0.804 0.000 1.107 165 N CA -2.046 50.561 53.050 -0.739 0.000 0.904 165 N CB 1.925 40.244 38.487 -0.280 0.000 1.500 165 N HN 0.196 nan 8.380 nan 0.000 0.510 166 P HA 0.278 nan 4.420 nan 0.000 0.271 166 P C -2.614 174.615 177.300 -0.119 0.000 1.233 166 P CA -0.953 61.941 63.100 -0.343 0.000 0.764 166 P CB 0.041 31.673 31.700 -0.115 0.000 0.825 167 P HA 0.028 nan 4.420 nan 0.000 0.265 167 P C 0.367 177.696 177.300 0.048 0.000 1.193 167 P CA 0.445 63.555 63.100 0.016 0.000 0.765 167 P CB 0.118 31.848 31.700 0.050 0.000 0.823 168 T N 0.261 114.830 114.554 0.024 0.000 2.918 168 T HA 0.761 5.114 4.350 0.005 0.000 0.283 168 T C 0.371 175.091 174.700 0.033 0.000 1.001 168 T CA -0.483 61.632 62.100 0.025 0.000 1.041 168 T CB 1.609 70.481 68.868 0.007 0.000 1.028 168 T HN 0.511 nan 8.240 nan 0.000 0.511 169 G N -0.155 108.662 108.800 0.027 0.000 2.634 169 G HA2 0.615 4.578 3.960 0.005 0.000 0.309 169 G HA3 0.615 4.578 3.960 0.005 0.000 0.309 169 G C -1.313 173.594 174.900 0.012 0.000 1.299 169 G CA -0.724 44.390 45.100 0.024 0.000 0.798 169 G HN 0.871 nan 8.290 nan 0.000 0.490 170 T N -0.023 114.536 114.554 0.008 0.000 2.900 170 T HA 0.699 5.053 4.350 0.005 0.000 0.303 170 T C -1.610 173.089 174.700 -0.001 0.000 1.142 170 T CA -0.382 61.720 62.100 0.003 0.000 1.007 170 T CB 2.417 71.288 68.868 0.004 0.000 1.156 170 T HN 0.615 nan 8.240 nan 0.000 0.490 171 D N -0.204 120.194 120.400 -0.004 0.000 2.779 171 D HA 0.513 5.156 4.640 0.005 0.000 0.331 171 D C -1.119 175.178 176.300 -0.005 0.000 1.331 171 D CA -0.107 53.889 54.000 -0.007 0.000 0.866 171 D CB 2.213 43.004 40.800 -0.014 0.000 1.409 171 D HN 0.677 nan 8.370 nan 0.000 0.486 172 T N -1.822 112.729 114.554 -0.006 0.000 2.906 172 T HA 0.801 5.155 4.350 0.005 0.000 0.295 172 T C 0.008 174.704 174.700 -0.006 0.000 1.075 172 T CA -0.669 61.428 62.100 -0.005 0.000 1.005 172 T CB 1.636 70.502 68.868 -0.003 0.000 1.136 172 T HN 0.515 nan 8.240 nan 0.000 0.498 180 T N 3.805 118.358 114.554 -0.002 0.000 2.823 180 T HA 0.550 4.903 4.350 0.005 0.000 0.279 180 T C -0.523 174.176 174.700 -0.002 0.000 0.998 180 T CA -0.602 61.497 62.100 -0.002 0.000 0.994 180 T CB 0.552 69.419 68.868 -0.002 0.000 0.960 180 T HN 0.594 nan 8.240 nan 0.000 0.448 181 N N 3.720 122.419 118.700 -0.001 0.000 2.497 181 N HA 0.390 5.133 4.740 0.005 0.000 0.271 181 N C -0.080 175.429 175.510 -0.002 0.000 1.142 181 N CA -0.144 52.905 53.050 -0.001 0.000 0.965 181 N CB 0.597 39.084 38.487 -0.001 0.000 1.077 181 N HN 0.746 nan 8.380 nan 0.000 0.462 182 I N -2.219 118.349 120.570 -0.002 0.000 2.785 182 I HA 0.541 4.715 4.170 0.005 0.000 0.302 182 I C 0.188 176.304 176.117 -0.002 0.000 1.069 182 I CA -0.981 60.317 61.300 -0.002 0.000 1.045 182 I CB 2.114 40.111 38.000 -0.004 0.000 1.236 182 I HN 0.178 nan 8.210 nan 0.000 0.429 183 S N 2.131 117.830 115.700 -0.000 0.000 2.616 183 S HA 0.762 5.235 4.470 0.005 0.000 0.277 183 S C -0.187 174.413 174.600 0.001 0.000 1.234 183 S CA 0.059 58.260 58.200 0.001 0.000 1.028 183 S CB 0.889 64.090 63.200 0.002 0.000 0.988 183 S HN 0.942 nan 8.310 nan 0.000 0.522 184 T N 1.152 115.708 114.554 0.003 0.000 2.906 184 T HA 0.614 4.968 4.350 0.005 0.000 0.295 184 T C -1.407 173.304 174.700 0.019 0.000 1.061 184 T CA -1.000 61.102 62.100 0.003 0.000 1.000 184 T CB 1.362 70.222 68.868 -0.014 0.000 1.103 184 T HN 0.577 nan 8.240 nan 0.000 0.486 185 K N 1.174 121.592 120.400 0.030 0.000 2.426 185 K HA 0.271 4.595 4.320 0.005 0.000 0.254 185 K C -1.130 175.539 176.600 0.115 0.000 0.936 185 K CA -0.672 55.653 56.287 0.063 0.000 0.801 185 K CB 1.728 34.259 32.500 0.050 0.000 1.139 185 K HN 0.806 nan 8.250 nan 0.000 0.424 186 H N 3.105 122.207 119.070 0.054 0.000 2.820 186 H HA 0.066 4.626 4.556 0.005 0.000 0.278 186 H C -0.119 175.308 175.328 0.166 0.000 1.142 186 H CA -0.491 55.608 56.048 0.085 0.000 1.346 186 H CB 0.711 30.516 29.762 0.073 0.000 1.438 186 H HN 0.284 nan 8.280 nan 0.000 0.473 187 Q N 4.677 124.722 119.800 0.408 0.000 2.945 187 Q HA 0.093 4.436 4.340 0.005 0.000 0.323 187 Q C -0.776 175.370 176.000 0.243 0.000 1.188 187 Q CA 0.026 56.056 55.803 0.379 0.000 0.929 187 Q CB -0.274 28.595 28.738 0.220 0.000 1.531 187 Q HN 0.406 nan 8.270 nan 0.000 0.444 188 C N 0.136 119.583 119.300 0.246 0.000 2.607 188 C HA 0.356 4.820 4.460 0.005 0.000 0.350 188 C C 1.725 176.734 174.990 0.031 0.000 1.101 188 C CA -0.805 58.214 59.018 0.002 0.000 1.282 188 C CB 0.353 28.082 27.740 -0.018 0.000 1.825 188 C HN 0.809 nan 8.230 nan 0.000 0.460 189 I N 3.957 124.465 120.570 -0.104 0.000 2.264 189 I HA -0.152 4.021 4.170 0.005 0.000 0.248 189 I C 2.354 178.473 176.117 0.003 0.000 1.111 189 I CA 2.527 63.819 61.300 -0.013 0.000 1.382 189 I CB 0.431 38.217 38.000 -0.357 0.000 1.060 189 I HN 0.940 nan 8.210 nan 0.000 0.418 190 T N -1.552 112.968 114.554 -0.055 0.000 3.163 190 T HA 0.132 4.485 4.350 0.005 0.000 0.260 190 T C 1.557 176.246 174.700 -0.017 0.000 1.156 190 T CA 0.586 62.696 62.100 0.016 0.000 1.072 190 T CB -0.216 68.647 68.868 -0.009 0.000 0.937 190 T HN 0.378 nan 8.240 nan 0.000 0.528 191 A N 1.076 123.822 122.820 -0.122 0.000 2.072 191 A HA 0.428 4.751 4.320 0.005 0.000 0.216 191 A C 1.228 178.793 177.584 -0.032 0.000 1.156 191 A CA -0.016 51.894 52.037 -0.212 0.000 0.701 191 A CB -0.483 18.114 19.000 -0.671 0.000 0.816 191 A HN 0.587 nan 8.150 nan 0.000 0.458 192 M N 0.309 119.954 119.600 0.075 0.000 2.238 192 M HA 0.102 4.585 4.480 0.005 0.000 0.347 192 M C 1.002 177.354 176.300 0.087 0.000 1.173 192 M CA -0.099 55.272 55.300 0.118 0.000 1.147 192 M CB 0.703 33.462 32.600 0.266 0.000 1.547 192 M HN 0.171 nan 8.290 nan 0.000 0.455 193 K N 1.869 122.286 120.400 0.029 0.000 2.074 193 K HA -0.211 4.112 4.320 0.005 0.000 0.209 193 K C 1.381 177.955 176.600 -0.044 0.000 1.048 193 K CA 1.841 58.125 56.287 -0.004 0.000 0.926 193 K CB -0.130 32.360 32.500 -0.017 0.000 0.713 193 K HN 0.634 nan 8.250 nan 0.000 0.444 194 E N -0.517 119.612 120.200 -0.117 0.000 2.333 194 E HA -0.144 4.209 4.350 0.005 0.000 0.198 194 E C 0.918 177.284 176.600 -0.390 0.000 1.007 194 E CA 1.129 57.346 56.400 -0.305 0.000 0.845 194 E CB -0.039 29.359 29.700 -0.503 0.000 0.766 194 E HN 0.459 nan 8.360 nan 0.000 0.507 195 Y N -0.198 120.108 120.300 0.009 0.000 2.471 195 Y HA 0.129 4.682 4.550 0.006 0.000 0.249 195 Y C 1.656 177.555 175.900 -0.001 0.000 1.116 195 Y CA -0.234 57.871 58.100 0.009 0.000 1.240 195 Y CB 0.476 38.948 38.460 0.021 0.000 1.251 195 Y HN 0.061 nan 8.280 nan 0.000 0.527 196 E N 0.317 120.583 120.200 0.110 0.000 2.265 196 E HA -0.183 4.170 4.350 0.005 0.000 0.196 196 E C 1.569 178.198 176.600 0.048 0.000 0.996 196 E CA 1.548 57.986 56.400 0.064 0.000 0.832 196 E CB -0.259 29.463 29.700 0.036 0.000 0.756 196 E HN 0.368 nan 8.360 nan 0.000 0.491 197 S N -0.283 115.445 115.700 0.045 0.000 2.593 197 S HA 0.143 4.616 4.470 0.005 0.000 0.217 197 S C 0.361 174.985 174.600 0.039 0.000 0.966 197 S CA -0.356 57.863 58.200 0.032 0.000 0.914 197 S CB 0.032 63.243 63.200 0.019 0.000 0.776 197 S HN 0.077 nan 8.310 nan 0.000 0.523 198 K N 1.401 121.837 120.400 0.059 0.000 2.435 198 K HA 0.518 4.841 4.320 0.005 0.000 0.251 198 K C -0.540 176.083 176.600 0.038 0.000 0.954 198 K CA -0.599 55.719 56.287 0.053 0.000 0.820 198 K CB 2.147 34.694 32.500 0.077 0.000 1.292 198 K HN 0.268 nan 8.250 nan 0.000 0.436 199 S N 0.894 116.604 115.700 0.016 0.000 2.652 199 S HA 0.254 4.727 4.470 0.005 0.000 0.270 199 S C 1.392 175.980 174.600 -0.021 0.000 1.243 199 S CA -0.749 57.449 58.200 -0.003 0.000 0.999 199 S CB 0.477 63.671 63.200 -0.009 0.000 0.973 199 S HN 0.600 nan 8.310 nan 0.000 0.544 200 L N 0.396 121.593 121.223 -0.043 0.000 2.013 200 L HA -0.183 4.160 4.340 0.005 0.000 0.212 200 L C 2.662 179.492 176.870 -0.066 0.000 1.073 200 L CA 1.777 56.575 54.840 -0.070 0.000 0.753 200 L CB -0.891 41.120 42.059 -0.080 0.000 0.890 200 L HN 0.675 nan 8.230 nan 0.000 0.432 201 E N 0.223 120.388 120.200 -0.059 0.000 2.077 201 E HA -0.202 4.152 4.350 0.005 0.000 0.193 201 E C 2.085 178.651 176.600 -0.057 0.000 0.989 201 E CA 1.134 57.492 56.400 -0.070 0.000 0.800 201 E CB -0.147 29.516 29.700 -0.062 0.000 0.746 201 E HN 0.480 nan 8.360 nan 0.000 0.452 202 E N 0.206 120.388 120.200 -0.030 0.000 2.051 202 E HA -0.142 4.211 4.350 0.005 0.000 0.192 202 E C 2.121 178.722 176.600 0.002 0.000 0.991 202 E CA 0.824 57.218 56.400 -0.010 0.000 0.799 202 E CB -0.159 29.545 29.700 0.006 0.000 0.748 202 E HN 0.207 nan 8.360 nan 0.000 0.449 203 L N 0.536 121.761 121.223 0.003 0.000 2.046 203 L HA -0.194 4.149 4.340 0.005 0.000 0.208 203 L C 2.775 179.651 176.870 0.009 0.000 1.077 203 L CA 1.187 56.037 54.840 0.016 0.000 0.747 203 L CB -0.402 41.645 42.059 -0.019 0.000 0.896 203 L HN 0.084 nan 8.230 nan 0.000 0.432 204 R N 0.242 120.726 120.500 -0.027 0.000 2.091 204 R HA -0.222 4.121 4.340 0.005 0.000 0.238 204 R C 2.339 178.633 176.300 -0.011 0.000 1.136 204 R CA 1.597 57.681 56.100 -0.026 0.000 0.959 204 R CB -0.288 29.941 30.300 -0.118 0.000 0.856 204 R HN 0.183 nan 8.270 nan 0.000 0.437 205 L N 1.496 122.688 121.223 -0.052 0.000 2.083 205 L HA -0.130 4.213 4.340 0.005 0.000 0.209 205 L C 1.714 178.626 176.870 0.069 0.000 1.083 205 L CA 1.835 56.662 54.840 -0.022 0.000 0.752 205 L CB -0.347 41.691 42.059 -0.036 0.000 0.899 205 L HN 0.219 nan 8.230 nan 0.000 0.433 206 E N -0.607 119.628 120.200 0.060 0.000 2.051 206 E HA -0.230 4.124 4.350 0.005 0.000 0.192 206 E C 1.822 178.479 176.600 0.096 0.000 0.991 206 E CA 1.418 57.860 56.400 0.071 0.000 0.799 206 E CB -0.136 29.601 29.700 0.063 0.000 0.748 206 E HN 0.524 nan 8.360 nan 0.000 0.449 207 D N -0.184 120.286 120.400 0.117 0.000 2.123 207 D HA -0.165 4.478 4.640 0.005 0.000 0.196 207 D C 1.766 178.159 176.300 0.154 0.000 0.992 207 D CA 1.057 55.132 54.000 0.125 0.000 0.833 207 D CB -0.261 40.617 40.800 0.130 0.000 0.954 207 D HN 0.193 nan 8.370 nan 0.000 0.455 208 Y N 1.372 121.670 120.300 -0.003 0.000 2.181 208 Y HA -0.149 4.403 4.550 0.005 0.000 0.288 208 Y C 2.596 178.496 175.900 0.000 0.000 1.146 208 Y CA 1.087 59.185 58.100 -0.003 0.000 1.164 208 Y CB -0.460 37.996 38.460 -0.006 0.000 0.982 208 Y HN 0.060 nan 8.280 nan 0.000 0.515 209 Q N -1.040 118.853 119.800 0.155 0.000 2.124 209 Q HA -0.123 4.221 4.340 0.005 0.000 0.202 209 Q C 2.121 178.148 176.000 0.044 0.000 0.977 209 Q CA 1.324 57.176 55.803 0.081 0.000 0.850 209 Q CB -0.276 28.502 28.738 0.068 0.000 0.901 209 Q HN 0.444 nan 8.270 nan 0.000 0.429 210 A N 0.482 123.328 122.820 0.043 0.000 2.238 210 A HA 0.007 4.330 4.320 0.005 0.000 0.208 210 A C 0.067 177.650 177.584 -0.002 0.000 1.177 210 A CA 0.004 52.054 52.037 0.022 0.000 0.804 210 A CB -0.069 18.949 19.000 0.031 0.000 0.823 210 A HN 0.412 nan 8.150 nan 0.000 0.482 211 N N -0.849 117.836 118.700 -0.025 0.000 2.710 211 N HA -0.191 4.552 4.740 0.005 0.000 0.249 211 N C 0.158 175.627 175.510 -0.069 0.000 1.059 211 N CA 1.160 54.165 53.050 -0.074 0.000 0.720 211 N CB -1.171 37.280 38.487 -0.060 0.000 0.983 211 N HN 0.691 nan 8.380 nan 0.000 0.544 212 R N 0.654 121.127 120.500 -0.046 0.000 3.436 212 R HA 0.177 4.520 4.340 0.005 0.000 0.247 212 R C -0.177 176.097 176.300 -0.043 0.000 1.434 212 R CA -0.305 55.779 56.100 -0.027 0.000 1.543 212 R CB 0.208 30.515 30.300 0.010 0.000 1.289 212 R HN 0.158 nan 8.270 nan 0.000 0.664 213 K N 0.000 120.340 120.400 -0.101 0.000 0.000 213 K HA 0.000 4.323 4.320 0.005 0.000 0.000 213 K CA 0.000 56.213 56.287 -0.124 0.000 0.000 213 K CB 0.000 32.330 32.500 -0.284 0.000 0.000 213 K HN 0.000 nan 8.250 nan 0.000 0.000