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 2vpe_1_B DATA FIRST_RESID 174 DATA SEQUENCE GAMVYVFSTE MANKAAEAVL KGQVETIVSF 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 174 G HA2 0.000 nan 3.960 nan 0.000 0.244 174 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 174 G C 0.000 174.908 174.900 0.013 0.000 0.946 174 G CA 0.000 45.124 45.100 0.039 0.000 0.502 175 A N -0.270 122.548 122.820 -0.004 0.000 2.030 175 A HA 0.377 4.697 4.320 -0.000 0.000 0.215 175 A C 1.440 178.971 177.584 -0.089 0.000 1.164 175 A CA 0.842 52.859 52.037 -0.033 0.000 0.697 175 A CB -0.297 18.690 19.000 -0.022 0.000 0.827 175 A HN 0.525 nan 8.150 nan 0.000 0.457 176 M N 0.451 119.975 119.600 -0.126 0.000 2.252 176 M HA 0.195 4.675 4.480 -0.000 0.000 0.333 176 M C -0.637 175.389 176.300 -0.456 0.000 1.111 176 M CA 0.440 55.541 55.300 -0.330 0.000 1.140 176 M CB 0.620 32.967 32.600 -0.422 0.000 1.538 176 M HN -0.002 nan 8.290 nan 0.000 0.448 177 V N 4.670 124.241 119.914 -0.572 0.000 2.443 177 V HA 0.328 4.448 4.120 -0.000 0.000 0.293 177 V C -1.217 174.574 176.094 -0.506 0.000 1.021 177 V CA -0.735 61.319 62.300 -0.410 0.000 0.848 177 V CB 1.324 33.029 31.823 -0.198 0.000 0.998 177 V HN 0.631 nan 8.190 nan 0.000 0.424 178 Y N 3.494 123.796 120.300 0.003 0.000 2.335 178 Y HA 0.576 5.126 4.550 -0.001 0.000 0.339 178 Y C 0.179 176.091 175.900 0.020 0.000 0.987 178 Y CA -0.951 57.130 58.100 -0.030 0.000 1.140 178 Y CB 1.570 40.045 38.460 0.025 0.000 1.173 178 Y HN 0.363 nan 8.280 nan 0.000 0.486 179 V N 5.389 125.307 119.914 0.006 0.000 2.350 179 V HA 0.308 4.428 4.120 -0.000 0.000 0.276 179 V C -0.508 175.552 176.094 -0.056 0.000 1.028 179 V CA -0.880 61.440 62.300 0.033 0.000 0.860 179 V CB 0.123 31.931 31.823 -0.025 0.000 0.990 179 V HN 0.525 nan 8.190 nan 0.000 0.453 180 F N 2.989 122.956 119.950 0.028 0.000 2.436 180 F HA 0.509 5.036 4.527 -0.000 0.000 0.340 180 F C 1.021 176.828 175.800 0.012 0.000 1.113 180 F CA -0.363 57.650 58.000 0.021 0.000 1.022 180 F CB 1.964 40.977 39.000 0.021 0.000 1.128 180 F HN 0.578 nan 8.300 nan 0.000 0.466 181 S N 0.850 116.645 115.700 0.159 0.000 2.624 181 S HA 0.161 4.631 4.470 -0.000 0.000 0.263 181 S C 1.022 175.702 174.600 0.133 0.000 1.287 181 S CA -0.444 57.823 58.200 0.112 0.000 0.990 181 S CB 1.175 64.412 63.200 0.061 0.000 0.950 181 S HN 0.660 nan 8.310 nan 0.000 0.561 182 T N 0.734 115.337 114.554 0.082 0.000 2.708 182 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 182 T C 1.695 176.435 174.700 0.067 0.000 1.037 182 T CA 1.734 63.872 62.100 0.063 0.000 1.146 182 T CB -0.597 68.293 68.868 0.038 0.000 0.865 182 T HN 0.827 nan 8.240 nan 0.000 0.435 183 E N 0.387 120.623 120.200 0.060 0.000 2.058 183 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 183 E C 2.132 178.778 176.600 0.076 0.000 0.997 183 E CA 1.150 57.581 56.400 0.053 0.000 0.801 183 E CB -0.081 29.642 29.700 0.039 0.000 0.746 183 E HN 0.259 nan 8.360 nan 0.000 0.450 184 M N 0.464 120.127 119.600 0.105 0.000 2.117 184 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 184 M C 2.416 178.874 176.300 0.264 0.000 1.065 184 M CA 1.498 56.889 55.300 0.151 0.000 1.114 184 M CB -1.282 31.383 32.600 0.109 0.000 1.361 184 M HN 0.246 nan 8.290 nan 0.000 0.408 185 A N 0.642 123.629 122.820 0.277 0.000 1.902 185 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 185 A C 2.053 179.669 177.584 0.053 0.000 1.181 185 A CA 1.796 53.917 52.037 0.140 0.000 0.623 185 A CB -0.740 18.264 19.000 0.007 0.000 0.818 185 A HN 0.453 nan 8.150 nan 0.000 0.443 186 N N 0.112 118.843 118.700 0.052 0.000 2.084 186 N HA -0.125 4.614 4.740 -0.000 0.000 0.190 186 N C 1.658 177.189 175.510 0.035 0.000 1.030 186 N CA 1.581 54.648 53.050 0.028 0.000 0.849 186 N CB -0.319 38.183 38.487 0.026 0.000 1.012 186 N HN 0.553 nan 8.380 nan 0.000 0.423 187 K N 0.625 121.057 120.400 0.054 0.000 2.025 187 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 187 K C 2.075 178.709 176.600 0.057 0.000 1.049 187 K CA 1.145 57.462 56.287 0.050 0.000 0.933 187 K CB -0.191 32.340 32.500 0.052 0.000 0.714 187 K HN 0.121 nan 8.250 nan 0.000 0.438 188 A N 1.732 124.608 122.820 0.095 0.000 1.908 188 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 188 A C 2.400 180.008 177.584 0.041 0.000 1.181 188 A CA 2.060 54.157 52.037 0.101 0.000 0.627 188 A CB -0.751 18.382 19.000 0.222 0.000 0.818 188 A HN 0.361 nan 8.150 nan 0.000 0.445 189 A N -0.517 122.312 122.820 0.015 0.000 1.877 189 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 189 A C 1.940 179.522 177.584 -0.002 0.000 1.186 189 A CA 1.797 53.827 52.037 -0.012 0.000 0.620 189 A CB -0.442 18.543 19.000 -0.025 0.000 0.822 189 A HN 0.456 nan 8.150 nan 0.000 0.443 190 E N -0.041 120.163 120.200 0.007 0.000 2.106 190 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 190 E C 2.298 178.902 176.600 0.007 0.000 0.984 190 E CA 1.242 57.646 56.400 0.006 0.000 0.806 190 E CB -0.653 29.053 29.700 0.009 0.000 0.750 190 E HN 0.584 nan 8.360 nan 0.000 0.458 191 A N 0.938 123.766 122.820 0.013 0.000 1.898 191 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 191 A C 2.610 180.198 177.584 0.008 0.000 1.181 191 A CA 1.150 53.195 52.037 0.013 0.000 0.620 191 A CB -0.627 18.385 19.000 0.021 0.000 0.819 191 A HN 0.128 nan 8.150 nan 0.000 0.442 192 V N 0.440 120.358 119.914 0.006 0.000 2.332 192 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 192 V C 2.519 178.611 176.094 -0.004 0.000 1.055 192 V CA 2.007 64.307 62.300 -0.001 0.000 1.038 192 V CB -0.729 31.089 31.823 -0.009 0.000 0.651 192 V HN 0.589 nan 8.190 nan 0.000 0.450 193 L N -0.643 120.577 121.223 -0.004 0.000 2.191 193 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 193 L C 2.242 179.111 176.870 -0.002 0.000 1.103 193 L CA 1.503 56.340 54.840 -0.005 0.000 0.769 193 L CB -0.519 41.537 42.059 -0.005 0.000 0.908 193 L HN 0.333 nan 8.230 nan 0.000 0.438 194 K N -0.404 119.996 120.400 -0.000 0.000 2.404 194 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 194 K C 1.180 177.781 176.600 0.000 0.000 1.023 194 K CA 0.551 56.839 56.287 0.001 0.000 1.094 194 K CB 0.533 33.034 32.500 0.002 0.000 0.841 194 K HN 0.347 nan 8.250 nan 0.000 0.523 195 G N 1.790 110.589 108.800 -0.000 0.000 2.157 195 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 195 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 195 G C -0.313 174.587 174.900 0.000 0.000 0.982 195 G CA -0.260 44.840 45.100 -0.001 0.000 0.650 195 G HN 0.349 nan 8.290 nan 0.000 0.527 196 Q N 0.281 120.082 119.800 0.003 0.000 2.441 196 Q HA 0.503 4.843 4.340 -0.000 0.000 0.234 196 Q C 1.302 177.306 176.000 0.007 0.000 1.078 196 Q CA 0.060 55.866 55.803 0.004 0.000 0.907 196 Q CB 1.463 30.205 28.738 0.007 0.000 1.269 196 Q HN 0.774 nan 8.270 nan 0.000 0.502 197 V N -1.051 118.864 119.914 0.003 0.000 3.528 197 V HA 0.220 4.339 4.120 -0.000 0.000 0.294 197 V C 0.269 176.363 176.094 -0.000 0.000 1.404 197 V CA -0.096 62.205 62.300 0.003 0.000 1.065 197 V CB 0.232 32.053 31.823 -0.004 0.000 0.904 197 V HN 0.457 nan 8.190 nan 0.000 0.435 198 E N 1.286 121.485 120.200 -0.003 0.000 2.249 198 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 198 E C -0.470 176.124 176.600 -0.010 0.000 1.016 198 E CA -0.052 56.341 56.400 -0.011 0.000 0.830 198 E CB 1.767 31.462 29.700 -0.009 0.000 1.081 198 E HN 0.348 nan 8.360 nan 0.000 0.395 199 T N 2.637 117.175 114.554 -0.027 0.000 2.912 199 T HA 0.452 4.801 4.350 -0.000 0.000 0.299 199 T C -0.805 173.876 174.700 -0.032 0.000 1.052 199 T CA -0.629 61.452 62.100 -0.032 0.000 0.996 199 T CB 0.635 69.474 68.868 -0.050 0.000 1.070 199 T HN 0.309 nan 8.240 nan 0.000 0.465 200 I N 4.502 125.064 120.570 -0.014 0.000 2.325 200 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 200 I C 0.277 176.411 176.117 0.029 0.000 1.019 200 I CA -0.874 60.430 61.300 0.007 0.000 1.302 200 I CB 1.539 39.544 38.000 0.009 0.000 1.401 200 I HN 0.318 nan 8.210 nan 0.000 0.485 201 V N 6.135 126.089 119.914 0.066 0.000 2.637 201 V HA 0.219 4.339 4.120 -0.000 0.000 0.296 201 V C 0.406 176.593 176.094 0.156 0.000 1.046 201 V CA 0.092 62.480 62.300 0.146 0.000 1.066 201 V CB 0.990 32.950 31.823 0.229 0.000 0.968 201 V HN 0.938 nan 8.190 nan 0.000 0.483 202 S N 4.690 120.523 115.700 0.222 0.000 2.541 202 S HA 0.965 5.434 4.470 -0.000 0.000 0.271 202 S C -0.941 173.907 174.600 0.413 0.000 1.133 202 S CA -0.764 57.555 58.200 0.198 0.000 0.876 202 S CB 2.405 65.660 63.200 0.092 0.000 1.105 202 S HN 1.338 nan 8.310 nan 0.000 0.470 203 F N 0.000 119.948 119.950 -0.003 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 203 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574