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 2dsq_1_H DATA FIRST_RESID 148 DATA SEQUENCE KEPcRIELYR VVESLXXXXX XXXXXXXXFY LPNcNKNGFY HSRQCXXXXX DATA SEQUENCE XXXGLCWcVY PWNGKRIPGS PEIRGDPNc 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 148 K HA 0.000 nan 4.320 nan 0.000 0.191 148 K C 0.000 176.444 176.600 -0.260 0.000 0.988 148 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 148 K CB 0.000 32.505 32.500 0.008 0.000 1.064 149 E N 0.639 120.598 120.200 -0.401 0.000 3.124 149 E HA 0.229 4.579 4.350 0.000 0.000 0.331 149 E C -2.203 174.113 176.600 -0.472 0.000 1.139 149 E CA -1.219 54.840 56.400 -0.568 0.000 0.949 149 E CB 0.948 30.465 29.700 -0.306 0.000 1.423 149 E HN 0.287 nan 8.360 nan 0.000 0.388 150 P HA -0.157 nan 4.420 nan 0.000 0.217 150 P C 1.469 178.624 177.300 -0.241 0.000 1.151 150 P CA 0.651 63.632 63.100 -0.198 0.000 0.828 150 P CB 0.256 31.977 31.700 0.034 0.000 0.788 151 c N 0.267 118.529 118.600 -0.563 0.000 2.466 151 c HA -0.004 4.566 4.570 0.000 0.000 0.278 151 c C 3.001 176.780 174.090 -0.519 0.000 1.288 151 c CA 0.664 56.491 56.329 -0.838 0.000 1.722 151 c CB -1.692 39.995 42.510 -1.370 0.000 2.017 151 c HN 0.139 nan 8.230 nan 0.000 0.488 152 R N 0.471 120.669 120.500 -0.503 0.000 2.113 152 R HA -0.154 4.186 4.340 0.000 0.000 0.244 152 R C 2.061 177.988 176.300 -0.621 0.000 1.142 152 R CA 2.321 58.074 56.100 -0.578 0.000 0.953 152 R CB -0.391 29.625 30.300 -0.473 0.000 0.860 152 R HN 0.456 nan 8.270 nan 0.000 0.438 153 I N 1.338 121.701 120.570 -0.345 0.000 2.127 153 I HA -0.277 3.893 4.170 0.000 0.000 0.241 153 I C 2.419 178.466 176.117 -0.116 0.000 1.075 153 I CA 1.558 62.761 61.300 -0.161 0.000 1.334 153 I CB -1.449 36.510 38.000 -0.068 0.000 1.040 153 I HN 0.406 nan 8.210 nan 0.000 0.405 154 E N 0.482 120.618 120.200 -0.106 0.000 2.118 154 E HA -0.259 4.091 4.350 0.000 0.000 0.195 154 E C 2.279 178.840 176.600 -0.066 0.000 0.992 154 E CA 1.060 57.446 56.400 -0.023 0.000 0.804 154 E CB -0.048 29.693 29.700 0.069 0.000 0.741 154 E HN 0.269 nan 8.360 nan 0.000 0.458 155 L N 0.092 121.196 121.223 -0.198 0.000 2.046 155 L HA -0.185 4.155 4.340 0.000 0.000 0.208 155 L C 1.892 178.724 176.870 -0.062 0.000 1.077 155 L CA 1.652 56.373 54.840 -0.197 0.000 0.747 155 L CB -0.471 41.391 42.059 -0.328 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 Y N -0.883 119.387 120.300 -0.049 0.000 2.200 156 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 156 Y C 2.534 178.416 175.900 -0.029 0.000 1.137 156 Y CA 0.282 58.358 58.100 -0.039 0.000 1.163 156 Y CB -0.186 38.252 38.460 -0.037 0.000 0.988 156 Y HN 0.101 nan 8.280 nan 0.000 0.518 157 R N -0.023 120.556 120.500 0.133 0.000 2.120 157 R HA -0.118 4.222 4.340 0.000 0.000 0.234 157 R C 2.087 178.415 176.300 0.048 0.000 1.123 157 R CA 1.029 57.174 56.100 0.076 0.000 0.975 157 R CB -1.259 29.078 30.300 0.062 0.000 0.866 157 R HN 0.284 nan 8.270 nan 0.000 0.446 158 V N 0.632 120.567 119.914 0.035 0.000 2.346 158 V HA -0.137 3.984 4.120 0.000 0.000 0.244 158 V C 2.597 178.679 176.094 -0.020 0.000 1.037 158 V CA 1.167 63.471 62.300 0.006 0.000 1.029 158 V CB -0.440 31.375 31.823 -0.014 0.000 0.663 158 V HN -0.020 nan 8.190 nan 0.000 0.454 159 V N 0.187 120.103 119.914 0.003 0.000 2.332 159 V HA -0.316 3.804 4.120 0.000 0.000 0.248 159 V C 2.454 178.540 176.094 -0.014 0.000 1.055 159 V CA 2.300 64.599 62.300 -0.002 0.000 1.038 159 V CB -0.660 31.195 31.823 0.053 0.000 0.651 159 V HN 0.632 nan 8.190 nan 0.000 0.450 160 E N -0.164 120.041 120.200 0.008 0.000 2.110 160 E HA -0.179 4.171 4.350 0.000 0.000 0.193 160 E C 2.390 178.979 176.600 -0.019 0.000 0.988 160 E CA 1.480 57.877 56.400 -0.006 0.000 0.804 160 E CB -0.240 29.464 29.700 0.006 0.000 0.745 160 E HN 0.515 nan 8.360 nan 0.000 0.458 161 S N 0.643 116.332 115.700 -0.019 0.000 2.400 161 S HA -0.101 4.369 4.470 0.000 0.000 0.232 161 S C 1.100 175.665 174.600 -0.058 0.000 1.025 161 S CA 0.743 58.925 58.200 -0.029 0.000 0.993 161 S CB -0.070 63.118 63.200 -0.019 0.000 0.808 161 S HN 0.089 nan 8.310 nan 0.000 0.478 177 Y N 7.550 128.150 120.300 0.499 0.000 2.332 177 Y HA 0.705 5.255 4.550 0.000 0.000 0.325 177 Y C -2.330 173.769 175.900 0.332 0.000 1.054 177 Y CA -1.039 57.297 58.100 0.393 0.000 1.119 177 Y CB 1.439 40.090 38.460 0.319 0.000 1.168 177 Y HN 0.625 nan 8.280 nan 0.000 0.439 178 L N 9.787 130.826 121.223 -0.307 0.000 2.325 178 L HA 0.687 5.027 4.340 0.000 0.000 0.281 178 L C -2.417 174.017 176.870 -0.727 0.000 1.004 178 L CA -2.151 52.437 54.840 -0.419 0.000 0.823 178 L CB 1.429 43.491 42.059 0.006 0.000 1.236 178 L HN 0.490 nan 8.230 nan 0.000 0.415 179 P HA 0.106 nan 4.420 nan 0.000 0.269 179 P C -1.477 175.741 177.300 -0.137 0.000 1.209 179 P CA -0.149 62.776 63.100 -0.292 0.000 0.776 179 P CB 0.232 31.898 31.700 -0.057 0.000 0.876 180 N N 1.033 119.723 118.700 -0.016 0.000 2.527 180 N HA 0.345 5.085 4.740 0.000 0.000 0.236 180 N C -0.689 174.838 175.510 0.029 0.000 0.999 180 N CA -0.751 52.315 53.050 0.026 0.000 0.935 180 N CB -0.011 38.524 38.487 0.079 0.000 1.132 180 N HN 0.225 nan 8.380 nan 0.000 0.511 181 c N 2.248 120.778 118.600 -0.117 0.000 2.466 181 c HA 0.416 4.986 4.570 0.000 0.000 0.379 181 c C 0.870 174.820 174.090 -0.234 0.000 1.251 181 c CA -1.026 55.149 56.329 -0.256 0.000 2.263 181 c CB -0.377 41.937 42.510 -0.327 0.000 2.511 181 c HN 0.918 nan 8.230 nan 0.000 0.573 182 N N 1.033 119.467 118.700 -0.443 0.000 2.405 182 N HA 0.510 5.251 4.740 0.000 0.000 0.269 182 N C 0.979 176.418 175.510 -0.118 0.000 1.249 182 N CA -0.129 52.727 53.050 -0.323 0.000 0.974 182 N CB 0.428 38.604 38.487 -0.518 0.000 1.204 182 N HN 0.639 nan 8.380 nan 0.000 0.565 183 K N 0.471 120.852 120.400 -0.033 0.000 2.077 183 K HA -0.308 4.012 4.320 0.000 0.000 0.213 183 K C 1.618 178.216 176.600 -0.005 0.000 1.051 183 K CA 2.467 58.750 56.287 -0.008 0.000 0.929 183 K CB -2.082 30.429 32.500 0.019 0.000 0.715 183 K HN 0.776 nan 8.250 nan 0.000 0.451 184 N N -1.021 117.698 118.700 0.032 0.000 2.182 184 N HA -0.072 4.668 4.740 0.000 0.000 0.192 184 N C 1.400 176.940 175.510 0.051 0.000 1.007 184 N CA 1.068 54.186 53.050 0.113 0.000 0.873 184 N CB -0.113 38.528 38.487 0.256 0.000 0.998 184 N HN 0.773 nan 8.380 nan 0.000 0.436 185 G N -1.278 107.482 108.800 -0.066 0.000 2.175 185 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 185 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 185 G C 0.089 174.756 174.900 -0.388 0.000 0.982 185 G CA -0.229 44.728 45.100 -0.238 0.000 0.641 185 G HN 0.208 nan 8.290 nan 0.000 0.527 186 F N -0.596 119.246 119.950 -0.179 0.000 2.294 186 F HA 0.764 5.291 4.527 0.000 0.000 0.319 186 F C 0.967 176.601 175.800 -0.278 0.000 1.107 186 F CA -0.901 57.010 58.000 -0.149 0.000 1.094 186 F CB 0.435 39.442 39.000 0.011 0.000 1.508 186 F HN 0.008 nan 8.300 nan 0.000 0.506 187 Y N -0.225 120.142 120.300 0.110 0.000 2.352 187 Y HA 0.289 4.839 4.550 0.000 0.000 0.326 187 Y C 0.378 176.202 175.900 -0.127 0.000 1.166 187 Y CA -0.671 57.410 58.100 -0.032 0.000 1.182 187 Y CB 0.402 38.866 38.460 0.008 0.000 1.216 187 Y HN 0.258 nan 8.280 nan 0.000 0.474 188 H N 0.090 119.244 119.070 0.139 0.000 2.547 188 H HA 0.109 4.666 4.556 0.000 0.000 0.362 188 H C 0.818 176.158 175.328 0.021 0.000 1.181 188 H CA 0.326 56.404 56.048 0.050 0.000 1.376 188 H CB 1.536 31.301 29.762 0.004 0.000 1.488 188 H HN 0.768 nan 8.280 nan 0.000 0.583 189 S N 0.966 116.717 115.700 0.086 0.000 2.387 189 S HA -0.069 4.401 4.470 0.000 0.000 0.226 189 S C 1.553 176.099 174.600 -0.090 0.000 1.026 189 S CA 0.560 58.731 58.200 -0.048 0.000 0.972 189 S CB -0.248 62.894 63.200 -0.097 0.000 0.814 189 S HN 0.722 nan 8.310 nan 0.000 0.477 190 R N 0.919 121.374 120.500 -0.076 0.000 2.370 190 R HA 0.656 4.996 4.340 0.000 0.000 0.309 190 R C -0.059 176.109 176.300 -0.220 0.000 1.059 190 R CA 0.332 56.336 56.100 -0.160 0.000 0.981 190 R CB -1.409 28.808 30.300 -0.138 0.000 0.972 190 R HN 0.804 nan 8.270 nan 0.000 0.437 191 Q N 0.467 119.985 119.800 -0.469 0.000 2.331 191 Q HA 0.654 4.994 4.340 0.000 0.000 0.249 191 Q C -0.081 175.200 176.000 -1.198 0.000 0.913 191 Q CA -0.232 55.187 55.803 -0.640 0.000 0.874 191 Q CB 0.295 28.701 28.738 -0.553 0.000 1.384 191 Q HN 1.918 nan 8.270 nan 0.000 0.427 202 L N -0.599 120.678 121.223 0.090 0.000 2.676 202 L HA 0.566 4.907 4.340 0.000 0.000 0.262 202 L C -1.005 175.974 176.870 0.182 0.000 0.932 202 L CA -0.475 54.464 54.840 0.166 0.000 0.932 202 L CB 2.106 44.302 42.059 0.229 0.000 1.355 202 L HN 0.779 nan 8.230 nan 0.000 0.421 203 C N 2.115 121.516 119.300 0.169 0.000 2.797 203 C HA 0.857 5.317 4.460 0.000 0.000 0.306 203 C C -1.346 173.766 174.990 0.202 0.000 1.207 203 C CA -0.803 58.217 59.018 0.003 0.000 1.507 203 C CB 1.671 29.356 27.740 -0.091 0.000 2.028 203 C HN 0.895 nan 8.230 nan 0.000 0.475 204 W N 0.430 121.702 121.300 -0.047 0.000 3.137 204 W HA 0.680 5.341 4.660 0.000 0.000 0.324 204 W C -1.413 175.058 176.519 -0.080 0.000 1.253 204 W CA -0.773 56.528 57.345 -0.072 0.000 1.183 204 W CB -0.129 29.273 29.460 -0.096 0.000 1.424 204 W HN 0.595 nan 8.180 nan 0.000 0.566 205 c N 2.952 121.591 118.600 0.065 0.000 2.365 205 c HA 0.818 5.389 4.570 0.000 0.000 0.351 205 c C 0.891 174.932 174.090 -0.081 0.000 1.240 205 c CA -0.373 55.912 56.329 -0.073 0.000 2.062 205 c CB 0.075 42.522 42.510 -0.106 0.000 2.387 205 c HN 0.620 nan 8.230 nan 0.000 0.537 206 V N 0.293 120.099 119.914 -0.179 0.000 3.155 206 V HA 0.651 4.771 4.120 0.000 0.000 0.313 206 V C -1.492 174.325 176.094 -0.461 0.000 1.162 206 V CA -0.973 61.161 62.300 -0.276 0.000 1.048 206 V CB 1.167 32.877 31.823 -0.187 0.000 1.092 206 V HN 0.679 nan 8.190 nan 0.000 0.447 207 Y N 1.045 121.104 120.300 -0.400 0.000 2.313 207 Y HA 0.468 5.019 4.550 0.000 0.000 0.332 207 Y C -1.684 173.732 175.900 -0.807 0.000 1.071 207 Y CA -1.910 55.709 58.100 -0.803 0.000 1.169 207 Y CB 1.276 39.078 38.460 -1.095 0.000 1.192 207 Y HN 0.440 nan 8.280 nan 0.000 0.487 208 P HA -0.228 nan 4.420 nan 0.000 0.217 208 P C 0.883 178.266 177.300 0.139 0.000 1.151 208 P CA 2.200 65.218 63.100 -0.137 0.000 0.849 208 P CB -0.034 31.608 31.700 -0.096 0.000 0.787 209 W N 0.972 122.426 121.300 0.257 0.000 2.481 209 W HA -0.021 4.640 4.660 0.001 0.000 0.293 209 W C 1.459 178.243 176.519 0.442 0.000 1.201 209 W CA 1.350 58.879 57.345 0.307 0.000 1.328 209 W CB -1.942 27.560 29.460 0.070 0.000 1.112 209 W HN 0.033 nan 8.180 nan 0.000 0.546 210 N N -0.851 118.010 118.700 0.268 0.000 2.317 210 N HA 0.202 4.942 4.740 0.000 0.000 0.199 210 N C 1.515 176.967 175.510 -0.096 0.000 1.145 210 N CA 0.650 53.843 53.050 0.238 0.000 0.882 210 N CB -0.046 38.633 38.487 0.319 0.000 1.113 210 N HN 0.305 nan 8.380 nan 0.000 0.486 211 G N 0.270 108.806 108.800 -0.441 0.000 2.160 211 G HA2 -0.322 3.639 3.960 0.000 0.000 0.251 211 G HA3 -0.322 3.639 3.960 0.000 0.000 0.251 211 G C -0.443 174.240 174.900 -0.361 0.000 1.008 211 G CA 0.427 44.966 45.100 -0.935 0.000 0.724 211 G HN 0.491 nan 8.290 nan 0.000 0.514 212 K N 0.019 120.351 120.400 -0.114 0.000 2.126 212 K HA 0.696 5.016 4.320 0.000 0.000 0.257 212 K C 0.869 177.449 176.600 -0.033 0.000 1.007 212 K CA -0.102 56.181 56.287 -0.007 0.000 0.928 212 K CB 0.499 33.064 32.500 0.108 0.000 1.013 212 K HN 0.472 nan 8.250 nan 0.000 0.473 213 R N 2.299 122.776 120.500 -0.038 0.000 2.401 213 R HA 0.135 4.475 4.340 0.000 0.000 0.299 213 R C 0.276 176.514 176.300 -0.103 0.000 1.064 213 R CA -0.022 56.039 56.100 -0.065 0.000 1.000 213 R CB -0.917 29.330 30.300 -0.089 0.000 0.973 213 R HN 0.610 nan 8.270 nan 0.000 0.438 214 I N 4.739 125.148 120.570 -0.268 0.000 2.598 214 I HA 0.121 4.291 4.170 0.000 0.000 0.284 214 I C -1.796 174.276 176.117 -0.076 0.000 1.140 214 I CA -1.436 59.677 61.300 -0.312 0.000 1.420 214 I CB 1.341 39.044 38.000 -0.493 0.000 1.387 214 I HN 0.536 nan 8.210 nan 0.000 0.553 215 P HA 0.102 nan 4.420 nan 0.000 0.269 215 P C 0.840 178.149 177.300 0.016 0.000 1.209 215 P CA 0.316 63.434 63.100 0.029 0.000 0.776 215 P CB 0.779 32.519 31.700 0.065 0.000 0.876 216 G N 1.240 110.044 108.800 0.007 0.000 2.245 216 G HA2 -0.274 3.687 3.960 0.000 0.000 0.264 216 G HA3 -0.274 3.687 3.960 0.000 0.000 0.264 216 G C 0.485 175.384 174.900 -0.003 0.000 0.985 216 G CA 0.384 45.487 45.100 0.006 0.000 0.625 216 G HN 0.813 nan 8.290 nan 0.000 0.536 217 S N 2.478 118.170 115.700 -0.015 0.000 2.489 217 S HA 0.622 5.092 4.470 0.000 0.000 0.277 217 S C -1.217 173.384 174.600 0.001 0.000 1.230 217 S CA -0.434 57.756 58.200 -0.017 0.000 1.053 217 S CB 1.212 64.383 63.200 -0.047 0.000 0.955 217 S HN 0.431 nan 8.310 nan 0.000 0.488 218 P HA 0.318 nan 4.420 nan 0.000 0.279 218 P C -1.127 176.205 177.300 0.052 0.000 1.252 218 P CA -0.486 62.625 63.100 0.020 0.000 0.811 218 P CB 0.598 32.306 31.700 0.013 0.000 1.035 219 E N 1.753 121.986 120.200 0.054 0.000 2.183 219 E HA 0.425 4.775 4.350 0.000 0.000 0.250 219 E C -0.652 175.993 176.600 0.076 0.000 0.901 219 E CA -0.597 55.865 56.400 0.103 0.000 0.741 219 E CB 0.098 29.843 29.700 0.076 0.000 1.182 219 E HN 0.433 nan 8.360 nan 0.000 0.425 220 I N -0.933 119.682 120.570 0.076 0.000 2.828 220 I HA 0.597 4.767 4.170 0.000 0.000 0.302 220 I C 0.194 176.339 176.117 0.048 0.000 1.101 220 I CA -1.233 60.095 61.300 0.048 0.000 1.031 220 I CB 1.823 39.839 38.000 0.025 0.000 1.231 220 I HN 0.228 nan 8.210 nan 0.000 0.427 221 R N 3.363 123.885 120.500 0.036 0.000 3.206 221 R HA 0.654 4.994 4.340 0.000 0.000 0.209 221 R C 0.232 176.538 176.300 0.010 0.000 1.632 221 R CA 0.406 56.522 56.100 0.027 0.000 1.234 221 R CB -1.515 28.798 30.300 0.023 0.000 1.270 221 R HN 1.437 nan 8.270 nan 0.000 0.665 222 G N -0.380 108.422 108.800 0.003 0.000 2.343 222 G HA2 0.256 4.216 3.960 0.000 0.000 0.289 222 G HA3 0.256 4.216 3.960 0.000 0.000 0.289 222 G C -1.805 173.084 174.900 -0.018 0.000 1.295 222 G CA -0.421 44.674 45.100 -0.010 0.000 0.869 222 G HN 0.480 nan 8.290 nan 0.000 0.522 223 D N 0.757 121.142 120.400 -0.024 0.000 2.382 223 D HA 0.421 5.061 4.640 0.000 0.000 0.259 223 D C -0.607 175.678 176.300 -0.024 0.000 1.224 223 D CA -1.380 52.601 54.000 -0.032 0.000 0.894 223 D CB 1.468 42.248 40.800 -0.033 0.000 1.127 223 D HN 0.022 nan 8.370 nan 0.000 0.487 224 P HA -0.155 nan 4.420 nan 0.000 0.213 224 P C 0.101 177.392 177.300 -0.015 0.000 1.176 224 P CA 1.040 64.129 63.100 -0.018 0.000 0.919 224 P CB 0.121 31.804 31.700 -0.028 0.000 0.791 225 N N -1.211 117.476 118.700 -0.021 0.000 2.370 225 N HA 0.184 4.924 4.740 0.000 0.000 0.303 225 N C -0.748 174.742 175.510 -0.034 0.000 1.103 225 N CA -0.624 52.407 53.050 -0.031 0.000 0.848 225 N CB 1.351 39.821 38.487 -0.029 0.000 1.235 225 N HN 0.004 nan 8.380 nan 0.000 0.496 226 c N 0.000 118.572 118.600 -0.046 0.000 2.653 226 c HA 0.000 4.570 4.570 0.000 0.000 0.325 226 c CA 0.000 56.300 56.329 -0.048 0.000 1.963 226 c CB 0.000 42.468 42.510 -0.069 0.000 2.134 226 c HN 0.000 nan 8.230 nan 0.000 0.568