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 3ag2_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.218 175.328 -0.183 0.000 0.993 2 H CA 0.000 55.874 56.048 -0.289 0.000 1.023 2 H CB 0.000 29.660 29.762 -0.170 0.000 1.292 3 Y N 0.549 120.642 120.300 -0.346 0.000 2.403 3 Y HA 0.357 4.907 4.550 0.000 0.000 0.323 3 Y C 1.055 176.739 175.900 -0.360 0.000 1.226 3 Y CA -0.653 57.276 58.100 -0.286 0.000 1.235 3 Y CB 0.615 38.962 38.460 -0.190 0.000 1.248 3 Y HN 0.359 nan 8.280 nan 0.000 0.489 4 E N 1.656 121.845 120.200 -0.019 0.000 2.390 4 E HA 0.136 4.486 4.350 0.000 0.000 0.261 4 E C -0.708 175.836 176.600 -0.093 0.000 1.076 4 E CA -0.016 56.340 56.400 -0.074 0.000 0.905 4 E CB 0.691 30.355 29.700 -0.059 0.000 0.984 4 E HN 0.628 nan 8.360 nan 0.000 0.427 5 E N -0.179 119.967 120.200 -0.090 0.000 2.369 5 E HA 0.639 4.989 4.350 0.000 0.000 0.270 5 E C -0.152 176.412 176.600 -0.060 0.000 0.909 5 E CA -0.971 55.385 56.400 -0.073 0.000 0.775 5 E CB 2.183 31.843 29.700 -0.066 0.000 1.270 5 E HN 0.657 nan 8.360 nan 0.000 0.445 6 G N 1.340 110.108 108.800 -0.053 0.000 2.555 6 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 6 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 6 G C -2.998 171.866 174.900 -0.060 0.000 1.275 6 G CA -1.308 43.763 45.100 -0.048 0.000 0.871 6 G HN 0.331 nan 8.290 nan 0.000 0.603 7 P HA 0.355 nan 4.420 nan 0.000 0.262 7 P C 1.170 178.422 177.300 -0.080 0.000 1.182 7 P CA 2.204 65.269 63.100 -0.059 0.000 0.761 7 P CB 0.653 32.327 31.700 -0.043 0.000 0.795 8 G N 2.622 111.357 108.800 -0.110 0.000 2.184 8 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 8 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 8 G C 0.983 175.775 174.900 -0.179 0.000 0.975 8 G CA 0.084 45.094 45.100 -0.149 0.000 0.642 8 G HN 0.498 nan 8.290 nan 0.000 0.536 9 K N 0.413 120.722 120.400 -0.151 0.000 2.355 9 K HA 0.125 4.445 4.320 0.000 0.000 0.198 9 K C 1.169 177.668 176.600 -0.167 0.000 1.039 9 K CA 0.684 56.882 56.287 -0.148 0.000 1.075 9 K CB 0.194 32.631 32.500 -0.104 0.000 0.870 9 K HN 0.640 nan 8.250 nan 0.000 0.540 10 N N 1.642 120.239 118.700 -0.172 0.000 2.451 10 N HA 0.102 4.842 4.740 0.000 0.000 0.264 10 N C 0.036 175.420 175.510 -0.211 0.000 1.167 10 N CA -0.299 52.659 53.050 -0.154 0.000 0.898 10 N CB -0.467 37.962 38.487 -0.097 0.000 1.176 10 N HN 0.176 nan 8.380 nan 0.000 0.507 11 I N -4.420 115.961 120.570 -0.314 0.000 2.894 11 I HA 0.508 4.678 4.170 0.000 0.000 0.302 11 I C -2.186 173.680 176.117 -0.418 0.000 1.188 11 I CA -2.094 58.938 61.300 -0.448 0.000 1.014 11 I CB 2.359 39.828 38.000 -0.886 0.000 1.242 11 I HN -0.328 nan 8.210 nan 0.000 0.430 12 P HA 0.174 nan 4.420 nan 0.000 0.255 12 P C -0.552 176.713 177.300 -0.058 0.000 1.301 12 P CA 0.374 63.393 63.100 -0.135 0.000 0.817 12 P CB -0.397 31.283 31.700 -0.034 0.000 1.259 13 F N -2.027 117.848 119.950 -0.125 0.000 2.598 13 F HA 0.749 5.276 4.527 0.000 0.000 0.327 13 F C 0.075 175.821 175.800 -0.089 0.000 1.057 13 F CA -1.787 56.143 58.000 -0.117 0.000 0.957 13 F CB 0.688 39.593 39.000 -0.159 0.000 1.278 13 F HN -0.336 nan 8.300 nan 0.000 0.484 14 S N 0.254 116.000 115.700 0.075 0.000 2.554 14 S HA 0.527 4.997 4.470 0.000 0.000 0.278 14 S C 0.084 174.719 174.600 0.059 0.000 1.242 14 S CA -0.188 58.005 58.200 -0.012 0.000 1.051 14 S CB 1.234 64.437 63.200 0.004 0.000 0.986 14 S HN 1.218 nan 8.310 nan 0.000 0.502 15 V N 2.346 122.247 119.914 -0.022 0.000 3.085 15 V HA 0.474 4.594 4.120 0.000 0.000 0.345 15 V C 1.264 177.343 176.094 -0.026 0.000 1.397 15 V CA -0.035 62.271 62.300 0.010 0.000 1.165 15 V CB -0.270 31.554 31.823 0.002 0.000 1.153 15 V HN 0.776 nan 8.190 nan 0.000 0.495 16 E N 2.023 122.209 120.200 -0.024 0.000 2.085 16 E HA -0.144 4.206 4.350 0.000 0.000 0.194 16 E C 1.091 177.679 176.600 -0.020 0.000 0.994 16 E CA 1.435 57.822 56.400 -0.022 0.000 0.801 16 E CB 0.085 29.779 29.700 -0.011 0.000 0.743 16 E HN 0.790 nan 8.360 nan 0.000 0.453 17 N N -0.691 118.001 118.700 -0.014 0.000 2.448 17 N HA 0.024 4.764 4.740 0.000 0.000 0.279 17 N C 0.167 175.620 175.510 -0.095 0.000 1.025 17 N CA -0.150 52.888 53.050 -0.021 0.000 0.898 17 N CB 1.079 39.597 38.487 0.051 0.000 1.303 17 N HN 0.069 nan 8.380 nan 0.000 0.495 18 K N 2.414 122.648 120.400 -0.277 0.000 2.280 18 K HA -0.053 4.267 4.320 0.000 0.000 0.202 18 K C 0.708 176.992 176.600 -0.526 0.000 1.047 18 K CA 0.899 56.900 56.287 -0.478 0.000 0.942 18 K CB 0.029 32.090 32.500 -0.731 0.000 0.739 18 K HN 0.516 nan 8.250 nan 0.000 0.457 19 W N 1.138 122.452 121.300 0.023 0.000 2.525 19 W HA 0.222 4.882 4.660 0.000 0.000 0.288 19 W C 2.591 179.123 176.519 0.023 0.000 1.200 19 W CA -0.335 57.023 57.345 0.020 0.000 1.349 19 W CB 0.012 29.480 29.460 0.015 0.000 1.102 19 W HN -0.078 nan 8.180 nan 0.000 0.558 20 R N 0.875 121.491 120.500 0.194 0.000 2.091 20 R HA -0.193 4.147 4.340 0.000 0.000 0.238 20 R C 2.123 178.471 176.300 0.080 0.000 1.136 20 R CA 1.650 57.822 56.100 0.120 0.000 0.959 20 R CB -0.843 29.511 30.300 0.089 0.000 0.856 20 R HN 0.213 nan 8.270 nan 0.000 0.437 21 L N 1.199 122.447 121.223 0.041 0.000 2.012 21 L HA -0.178 4.162 4.340 0.000 0.000 0.210 21 L C 2.212 179.096 176.870 0.022 0.000 1.073 21 L CA 1.558 56.414 54.840 0.027 0.000 0.748 21 L CB -0.728 41.330 42.059 -0.003 0.000 0.891 21 L HN 0.215 nan 8.230 nan 0.000 0.431 22 L N -0.228 121.014 121.223 0.032 0.000 2.083 22 L HA -0.080 4.260 4.340 0.000 0.000 0.209 22 L C 2.467 179.397 176.870 0.101 0.000 1.083 22 L CA 1.995 56.878 54.840 0.071 0.000 0.752 22 L CB -0.977 41.169 42.059 0.144 0.000 0.899 22 L HN 0.303 nan 8.230 nan 0.000 0.433 23 A N -0.752 122.136 122.820 0.113 0.000 1.898 23 A HA -0.196 4.124 4.320 0.000 0.000 0.216 23 A C 2.225 179.855 177.584 0.076 0.000 1.181 23 A CA 1.984 54.079 52.037 0.097 0.000 0.620 23 A CB -0.483 18.575 19.000 0.095 0.000 0.819 23 A HN 0.475 nan 8.150 nan 0.000 0.442 24 M N -1.102 118.530 119.600 0.053 0.000 2.086 24 M HA -0.131 4.349 4.480 0.000 0.000 0.261 24 M C 2.396 178.716 176.300 0.033 0.000 1.067 24 M CA 1.573 56.886 55.300 0.022 0.000 1.116 24 M CB -0.919 31.657 32.600 -0.039 0.000 1.348 24 M HN 0.445 nan 8.290 nan 0.000 0.407 25 M N -0.945 118.677 119.600 0.037 0.000 2.159 25 M HA -0.153 4.327 4.480 0.000 0.000 0.263 25 M C 2.140 178.639 176.300 0.332 0.000 1.063 25 M CA 1.462 56.857 55.300 0.158 0.000 1.110 25 M CB -0.641 32.052 32.600 0.154 0.000 1.374 25 M HN 0.272 nan 8.290 nan 0.000 0.411 26 T N 1.042 115.718 114.554 0.203 0.000 2.777 26 T HA -0.019 4.331 4.350 0.000 0.000 0.266 26 T C 1.770 176.569 174.700 0.165 0.000 1.040 26 T CA 0.962 63.170 62.100 0.180 0.000 1.141 26 T CB -0.100 68.836 68.868 0.114 0.000 0.868 26 T HN 0.288 nan 8.240 nan 0.000 0.444 27 L N -0.269 121.032 121.223 0.130 0.000 2.093 27 L HA -0.003 4.337 4.340 0.000 0.000 0.208 27 L C 2.174 179.106 176.870 0.103 0.000 1.085 27 L CA 1.148 56.046 54.840 0.096 0.000 0.755 27 L CB -0.523 41.580 42.059 0.073 0.000 0.904 27 L HN 0.244 nan 8.230 nan 0.000 0.435 28 F N 0.893 120.800 119.950 -0.071 0.000 2.000 28 F HA -0.238 4.289 4.527 0.000 0.000 0.295 28 F C 2.268 177.952 175.800 -0.192 0.000 1.159 28 F CA 1.592 59.462 58.000 -0.217 0.000 1.171 28 F CB -0.683 38.053 39.000 -0.439 0.000 0.971 28 F HN -0.156 nan 8.300 nan 0.000 0.479 29 F N 0.595 120.579 119.950 0.056 0.000 2.161 29 F HA -0.080 4.447 4.527 0.000 0.000 0.300 29 F C 2.695 178.506 175.800 0.019 0.000 1.089 29 F CA 1.295 59.275 58.000 -0.032 0.000 1.282 29 F CB -1.433 37.594 39.000 0.044 0.000 1.010 29 F HN 0.135 nan 8.300 nan 0.000 0.485 30 G N -0.415 108.526 108.800 0.235 0.000 2.422 30 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 30 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 30 G C 1.751 176.752 174.900 0.169 0.000 1.140 30 G CA 1.036 46.260 45.100 0.207 0.000 0.775 30 G HN 0.453 nan 8.290 nan 0.000 0.545 31 S N 0.579 116.315 115.700 0.061 0.000 2.383 31 S HA 0.051 4.521 4.470 0.000 0.000 0.227 31 S C 2.452 177.054 174.600 0.003 0.000 1.026 31 S CA 1.480 59.682 58.200 0.003 0.000 0.981 31 S CB -0.723 62.441 63.200 -0.062 0.000 0.818 31 S HN 0.392 nan 8.310 nan 0.000 0.472 32 G N 0.454 109.228 108.800 -0.044 0.000 2.402 32 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 32 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 32 G C 1.177 176.152 174.900 0.124 0.000 1.162 32 G CA 0.576 45.660 45.100 -0.026 0.000 0.777 32 G HN 0.489 nan 8.290 nan 0.000 0.539 33 F N 2.277 122.278 119.950 0.085 0.000 2.171 33 F HA 0.058 4.585 4.527 0.000 0.000 0.300 33 F C 2.696 178.684 175.800 0.313 0.000 1.090 33 F CA 1.325 59.434 58.000 0.181 0.000 1.293 33 F CB 0.043 39.145 39.000 0.168 0.000 1.013 33 F HN 0.217 nan 8.300 nan 0.000 0.486 34 A N -0.322 122.682 122.820 0.306 0.000 2.021 34 A HA 0.196 4.516 4.320 0.000 0.000 0.216 34 A C 2.344 180.191 177.584 0.438 0.000 1.163 34 A CA 0.917 53.197 52.037 0.405 0.000 0.676 34 A CB -1.269 17.953 19.000 0.370 0.000 0.818 34 A HN 0.406 nan 8.150 nan 0.000 0.453 35 A N 1.091 124.034 122.820 0.207 0.000 1.881 35 A HA -0.163 4.157 4.320 0.000 0.000 0.219 35 A C 0.234 177.887 177.584 0.115 0.000 1.215 35 A CA 2.289 54.409 52.037 0.138 0.000 0.648 35 A CB -1.853 17.163 19.000 0.026 0.000 0.832 35 A HN 0.438 nan 8.150 nan 0.000 0.455 36 P HA -0.106 nan 4.420 nan 0.000 0.217 36 P C 1.021 178.164 177.300 -0.260 0.000 1.150 36 P CA 1.082 64.053 63.100 -0.215 0.000 0.832 36 P CB -0.177 31.252 31.700 -0.452 0.000 0.787 37 F N -2.233 117.655 119.950 -0.103 0.000 2.134 37 F HA -0.107 4.420 4.527 0.000 0.000 0.299 37 F C 2.015 177.680 175.800 -0.224 0.000 1.097 37 F CA 1.234 59.123 58.000 -0.185 0.000 1.264 37 F CB -1.326 37.517 39.000 -0.262 0.000 1.001 37 F HN -0.153 nan 8.300 nan 0.000 0.479 38 F N -0.092 119.946 119.950 0.145 0.000 2.259 38 F HA -0.082 4.445 4.527 0.000 0.000 0.298 38 F C 2.199 178.038 175.800 0.065 0.000 1.088 38 F CA 0.873 58.926 58.000 0.088 0.000 1.358 38 F CB -0.765 38.272 39.000 0.062 0.000 1.040 38 F HN -0.099 nan 8.300 nan 0.000 0.505 39 I N -0.934 119.740 120.570 0.172 0.000 2.202 39 I HA -0.246 3.924 4.170 0.000 0.000 0.242 39 I C 2.270 178.444 176.117 0.095 0.000 1.091 39 I CA 0.796 62.169 61.300 0.121 0.000 1.368 39 I CB -0.616 37.410 38.000 0.045 0.000 1.058 39 I HN -0.122 nan 8.210 nan 0.000 0.410 40 V N 1.001 120.918 119.914 0.004 0.000 2.332 40 V HA -0.322 3.798 4.120 0.000 0.000 0.248 40 V C 2.656 178.748 176.094 -0.003 0.000 1.055 40 V CA 2.164 64.448 62.300 -0.027 0.000 1.038 40 V CB -0.819 30.949 31.823 -0.091 0.000 0.651 40 V HN 0.442 nan 8.190 nan 0.000 0.450 41 R N -0.463 120.039 120.500 0.003 0.000 2.081 41 R HA -0.237 4.103 4.340 0.000 0.000 0.235 41 R C 2.411 178.747 176.300 0.061 0.000 1.131 41 R CA 2.146 58.247 56.100 0.002 0.000 0.960 41 R CB -0.473 29.792 30.300 -0.058 0.000 0.856 41 R HN 0.740 nan 8.270 nan 0.000 0.436 42 H N 0.337 119.424 119.070 0.030 0.000 2.319 42 H HA -0.111 4.445 4.556 0.000 0.000 0.299 42 H C 1.966 177.302 175.328 0.012 0.000 1.092 42 H CA 2.174 58.243 56.048 0.036 0.000 1.302 42 H CB 0.039 29.832 29.762 0.051 0.000 1.373 42 H HN 0.217 nan 8.280 nan 0.000 0.497 43 Q N 0.196 119.938 119.800 -0.097 0.000 2.079 43 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 43 Q C 2.739 178.665 176.000 -0.124 0.000 0.974 43 Q CA 1.338 57.049 55.803 -0.152 0.000 0.840 43 Q CB -0.209 28.499 28.738 -0.049 0.000 0.898 43 Q HN 0.541 nan 8.270 nan 0.000 0.430 44 L N 0.166 121.344 121.223 -0.075 0.000 2.083 44 L HA -0.163 4.177 4.340 0.000 0.000 0.209 44 L C 2.356 179.189 176.870 -0.061 0.000 1.083 44 L CA 0.819 55.625 54.840 -0.056 0.000 0.752 44 L CB -0.398 41.638 42.059 -0.039 0.000 0.899 44 L HN 0.184 nan 8.230 nan 0.000 0.433 45 L N -0.655 120.527 121.223 -0.068 0.000 2.240 45 L HA -0.141 4.199 4.340 0.000 0.000 0.211 45 L C 2.416 179.235 176.870 -0.085 0.000 1.106 45 L CA 0.851 55.657 54.840 -0.056 0.000 0.793 45 L CB -0.331 41.715 42.059 -0.023 0.000 0.927 45 L HN 0.196 nan 8.230 nan 0.000 0.446 46 K N -0.082 120.222 120.400 -0.160 0.000 2.209 46 K HA -0.084 4.236 4.320 0.000 0.000 0.204 46 K C 0.548 177.094 176.600 -0.091 0.000 1.048 46 K CA 0.833 57.022 56.287 -0.163 0.000 0.940 46 K CB 0.259 32.606 32.500 -0.254 0.000 0.729 46 K HN 0.079 nan 8.250 nan 0.000 0.451 47 K N 0.000 120.353 120.400 -0.078 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543