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 2dyr_1_L 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 0.000 175.213 175.328 -0.192 0.000 0.993 2 H CA 0.000 55.847 56.048 -0.335 0.000 1.023 2 H CB 0.000 29.620 29.762 -0.237 0.000 1.292 3 Y N 0.619 120.719 120.300 -0.332 0.000 2.374 3 Y HA 0.220 4.770 4.550 0.000 0.000 0.322 3 Y C 0.900 176.783 175.900 -0.029 0.000 1.275 3 Y CA -0.711 57.281 58.100 -0.180 0.000 1.307 3 Y CB 0.393 38.688 38.460 -0.275 0.000 1.282 3 Y HN 0.279 nan 8.280 nan 0.000 0.509 4 E N 1.589 121.877 120.200 0.146 0.000 2.373 4 E HA 0.167 4.517 4.350 0.000 0.000 0.267 4 E C -0.730 175.908 176.600 0.063 0.000 1.032 4 E CA -0.069 56.373 56.400 0.071 0.000 0.889 4 E CB 0.748 30.459 29.700 0.018 0.000 0.984 4 E HN 0.650 nan 8.360 nan 0.000 0.425 5 E N -0.120 120.109 120.200 0.050 0.000 2.359 5 E HA 0.687 5.037 4.350 0.000 0.000 0.266 5 E C -0.188 176.416 176.600 0.006 0.000 0.920 5 E CA -0.988 55.434 56.400 0.037 0.000 0.788 5 E CB 2.076 31.814 29.700 0.062 0.000 1.279 5 E HN 0.609 nan 8.360 nan 0.000 0.438 6 G N 1.069 109.866 108.800 -0.005 0.000 2.541 6 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 6 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 6 G C -2.945 171.933 174.900 -0.036 0.000 1.286 6 G CA -1.338 43.752 45.100 -0.016 0.000 0.894 6 G HN 0.344 nan 8.290 nan 0.000 0.575 7 P HA 0.356 nan 4.420 nan 0.000 0.262 7 P C 1.142 178.400 177.300 -0.070 0.000 1.182 7 P CA 2.224 65.295 63.100 -0.048 0.000 0.761 7 P CB 0.632 32.311 31.700 -0.035 0.000 0.795 8 G N 2.477 111.214 108.800 -0.105 0.000 2.189 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 8 G C 0.942 175.740 174.900 -0.171 0.000 0.975 8 G CA 0.149 45.160 45.100 -0.149 0.000 0.644 8 G HN 0.513 nan 8.290 nan 0.000 0.537 9 K N 0.134 120.451 120.400 -0.138 0.000 2.402 9 K HA 0.120 4.440 4.320 0.000 0.000 0.203 9 K C 1.181 177.700 176.600 -0.135 0.000 1.077 9 K CA 0.635 56.848 56.287 -0.124 0.000 1.051 9 K CB 0.257 32.717 32.500 -0.067 0.000 0.907 9 K HN 0.600 nan 8.250 nan 0.000 0.554 10 N N 1.747 120.361 118.700 -0.143 0.000 2.451 10 N HA 0.085 4.825 4.740 0.000 0.000 0.264 10 N C 0.177 175.578 175.510 -0.182 0.000 1.167 10 N CA -0.278 52.696 53.050 -0.128 0.000 0.898 10 N CB -0.395 38.047 38.487 -0.075 0.000 1.176 10 N HN 0.202 nan 8.380 nan 0.000 0.507 11 I N -4.428 115.974 120.570 -0.280 0.000 2.865 11 I HA 0.514 4.684 4.170 0.000 0.000 0.302 11 I C -1.974 173.931 176.117 -0.353 0.000 1.140 11 I CA -2.098 58.968 61.300 -0.390 0.000 1.021 11 I CB 2.289 39.791 38.000 -0.830 0.000 1.233 11 I HN -0.345 nan 8.210 nan 0.000 0.427 12 P HA 0.087 nan 4.420 nan 0.000 0.241 12 P C -0.183 177.109 177.300 -0.013 0.000 1.191 12 P CA 0.724 63.771 63.100 -0.089 0.000 0.771 12 P CB -0.159 31.533 31.700 -0.013 0.000 0.929 13 F N -1.491 118.381 119.950 -0.130 0.000 2.556 13 F HA 0.737 5.264 4.527 0.000 0.000 0.327 13 F C 0.136 175.880 175.800 -0.093 0.000 1.059 13 F CA -1.708 56.218 58.000 -0.124 0.000 0.953 13 F CB 0.827 39.726 39.000 -0.167 0.000 1.227 13 F HN -0.351 nan 8.300 nan 0.000 0.478 14 S N 0.552 116.294 115.700 0.069 0.000 2.525 14 S HA 0.512 4.982 4.470 0.000 0.000 0.278 14 S C 0.102 174.731 174.600 0.048 0.000 1.234 14 S CA -0.274 57.917 58.200 -0.015 0.000 1.058 14 S CB 1.216 64.415 63.200 -0.001 0.000 0.983 14 S HN 1.140 nan 8.310 nan 0.000 0.495 15 V N 2.464 122.361 119.914 -0.029 0.000 2.988 15 V HA 0.483 4.603 4.120 0.000 0.000 0.356 15 V C 1.196 177.270 176.094 -0.034 0.000 1.380 15 V CA -0.097 62.202 62.300 -0.001 0.000 1.184 15 V CB 0.031 31.846 31.823 -0.013 0.000 1.204 15 V HN 0.735 nan 8.190 nan 0.000 0.530 16 E N 1.961 122.144 120.200 -0.029 0.000 2.106 16 E HA -0.062 4.288 4.350 0.000 0.000 0.192 16 E C 0.976 177.558 176.600 -0.030 0.000 0.984 16 E CA 1.106 57.489 56.400 -0.028 0.000 0.806 16 E CB 0.063 29.752 29.700 -0.018 0.000 0.750 16 E HN 0.768 nan 8.360 nan 0.000 0.458 17 N N -0.137 118.548 118.700 -0.025 0.000 2.442 17 N HA 0.031 4.771 4.740 0.000 0.000 0.274 17 N C 0.366 175.809 175.510 -0.112 0.000 1.002 17 N CA -0.112 52.916 53.050 -0.037 0.000 0.910 17 N CB 1.046 39.553 38.487 0.033 0.000 1.244 17 N HN 0.087 nan 8.380 nan 0.000 0.492 18 K N 2.477 122.706 120.400 -0.285 0.000 2.280 18 K HA -0.069 4.251 4.320 0.000 0.000 0.202 18 K C 0.782 177.055 176.600 -0.546 0.000 1.047 18 K CA 0.959 56.962 56.287 -0.474 0.000 0.942 18 K CB 0.011 32.091 32.500 -0.700 0.000 0.739 18 K HN 0.523 nan 8.250 nan 0.000 0.457 19 W N 1.199 122.513 121.300 0.024 0.000 2.481 19 W HA 0.207 4.867 4.660 -0.000 0.000 0.293 19 W C 2.598 179.131 176.519 0.023 0.000 1.201 19 W CA -0.236 57.122 57.345 0.021 0.000 1.328 19 W CB 0.040 29.509 29.460 0.016 0.000 1.112 19 W HN -0.051 nan 8.180 nan 0.000 0.546 20 R N 0.731 121.336 120.500 0.175 0.000 2.092 20 R HA -0.165 4.175 4.340 0.000 0.000 0.231 20 R C 2.139 178.485 176.300 0.076 0.000 1.119 20 R CA 1.357 57.526 56.100 0.115 0.000 0.970 20 R CB -0.635 29.715 30.300 0.082 0.000 0.864 20 R HN 0.190 nan 8.270 nan 0.000 0.440 21 L N 1.089 122.336 121.223 0.040 0.000 2.046 21 L HA -0.169 4.171 4.340 0.000 0.000 0.208 21 L C 2.081 178.968 176.870 0.028 0.000 1.077 21 L CA 1.521 56.378 54.840 0.028 0.000 0.747 21 L CB -0.649 41.413 42.059 0.003 0.000 0.896 21 L HN 0.204 nan 8.230 nan 0.000 0.432 22 L N -0.100 121.151 121.223 0.046 0.000 2.083 22 L HA -0.100 4.240 4.340 0.000 0.000 0.209 22 L C 2.487 179.423 176.870 0.109 0.000 1.083 22 L CA 2.070 56.965 54.840 0.092 0.000 0.752 22 L CB -1.149 41.021 42.059 0.185 0.000 0.899 22 L HN 0.312 nan 8.230 nan 0.000 0.433 23 A N -0.938 121.950 122.820 0.113 0.000 1.877 23 A HA -0.194 4.126 4.320 0.000 0.000 0.216 23 A C 2.202 179.824 177.584 0.065 0.000 1.186 23 A CA 2.018 54.110 52.037 0.092 0.000 0.620 23 A CB -0.488 18.565 19.000 0.089 0.000 0.822 23 A HN 0.451 nan 8.150 nan 0.000 0.443 24 M N -0.834 118.789 119.600 0.039 0.000 2.086 24 M HA -0.111 4.369 4.480 0.000 0.000 0.261 24 M C 2.356 178.650 176.300 -0.010 0.000 1.067 24 M CA 1.617 56.914 55.300 -0.005 0.000 1.116 24 M CB -1.258 31.311 32.600 -0.051 0.000 1.348 24 M HN 0.451 nan 8.290 nan 0.000 0.407 25 M N -1.029 118.573 119.600 0.004 0.000 2.159 25 M HA -0.168 4.312 4.480 0.000 0.000 0.263 25 M C 2.104 178.562 176.300 0.264 0.000 1.063 25 M CA 1.488 56.857 55.300 0.116 0.000 1.110 25 M CB -0.771 31.938 32.600 0.183 0.000 1.374 25 M HN 0.267 nan 8.290 nan 0.000 0.411 26 T N 1.235 115.893 114.554 0.173 0.000 2.737 26 T HA -0.065 4.285 4.350 0.000 0.000 0.265 26 T C 1.808 176.587 174.700 0.133 0.000 1.038 26 T CA 1.125 63.319 62.100 0.157 0.000 1.144 26 T CB -0.209 68.724 68.868 0.108 0.000 0.866 26 T HN 0.301 nan 8.240 nan 0.000 0.434 27 L N -0.319 120.962 121.223 0.097 0.000 2.056 27 L HA -0.010 4.330 4.340 0.000 0.000 0.207 27 L C 2.235 179.145 176.870 0.066 0.000 1.078 27 L CA 1.259 56.139 54.840 0.067 0.000 0.749 27 L CB -0.570 41.519 42.059 0.049 0.000 0.901 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 F N 0.725 120.593 119.950 -0.136 0.000 2.026 28 F HA -0.263 4.264 4.527 0.000 0.000 0.296 28 F C 2.227 177.864 175.800 -0.271 0.000 1.133 28 F CA 1.712 59.539 58.000 -0.288 0.000 1.188 28 F CB -0.534 38.148 39.000 -0.529 0.000 0.968 28 F HN -0.150 nan 8.300 nan 0.000 0.476 29 F N 0.197 120.187 119.950 0.066 0.000 2.234 29 F HA 0.003 4.530 4.527 0.000 0.000 0.299 29 F C 2.616 178.414 175.800 -0.003 0.000 1.087 29 F CA 0.951 58.931 58.000 -0.035 0.000 1.340 29 F CB -1.181 37.843 39.000 0.040 0.000 1.031 29 F HN 0.105 nan 8.300 nan 0.000 0.500 30 G N -0.190 108.725 108.800 0.191 0.000 2.402 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 30 G C 1.777 176.760 174.900 0.139 0.000 1.162 30 G CA 1.006 46.205 45.100 0.165 0.000 0.777 30 G HN 0.426 nan 8.290 nan 0.000 0.539 31 S N 0.813 116.535 115.700 0.036 0.000 2.368 31 S HA 0.014 4.484 4.470 0.000 0.000 0.225 31 S C 2.472 177.074 174.600 0.003 0.000 1.030 31 S CA 1.599 59.792 58.200 -0.011 0.000 0.999 31 S CB -0.914 62.242 63.200 -0.072 0.000 0.844 31 S HN 0.438 nan 8.310 nan 0.000 0.459 32 G N 0.719 109.497 108.800 -0.038 0.000 2.421 32 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 32 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 32 G C 1.223 176.210 174.900 0.145 0.000 1.171 32 G CA 0.815 45.908 45.100 -0.012 0.000 0.775 32 G HN 0.517 nan 8.290 nan 0.000 0.543 33 F N 2.269 122.269 119.950 0.082 0.000 2.186 33 F HA 0.165 4.692 4.527 0.000 0.000 0.299 33 F C 2.718 178.703 175.800 0.309 0.000 1.090 33 F CA 1.186 59.290 58.000 0.174 0.000 1.307 33 F CB -0.038 39.064 39.000 0.169 0.000 1.019 33 F HN 0.217 nan 8.300 nan 0.000 0.489 34 A N 0.103 123.140 122.820 0.361 0.000 1.970 34 A HA 0.090 4.410 4.320 0.000 0.000 0.216 34 A C 2.397 180.222 177.584 0.402 0.000 1.170 34 A CA 1.143 53.424 52.037 0.407 0.000 0.645 34 A CB -1.387 17.798 19.000 0.308 0.000 0.816 34 A HN 0.441 nan 8.150 nan 0.000 0.447 35 A N 0.875 123.807 122.820 0.188 0.000 1.884 35 A HA -0.158 4.162 4.320 0.000 0.000 0.219 35 A C 0.281 177.923 177.584 0.097 0.000 1.197 35 A CA 2.229 54.339 52.037 0.121 0.000 0.637 35 A CB -1.864 17.149 19.000 0.023 0.000 0.827 35 A HN 0.448 nan 8.150 nan 0.000 0.450 36 P HA -0.128 nan 4.420 nan 0.000 0.215 36 P C 1.068 178.218 177.300 -0.251 0.000 1.153 36 P CA 1.155 64.125 63.100 -0.217 0.000 0.853 36 P CB -0.207 31.233 31.700 -0.432 0.000 0.788 37 F N -2.289 117.612 119.950 -0.082 0.000 2.134 37 F HA -0.127 4.400 4.527 0.000 0.000 0.299 37 F C 1.997 177.671 175.800 -0.210 0.000 1.097 37 F CA 1.209 59.114 58.000 -0.159 0.000 1.264 37 F CB -1.230 37.645 39.000 -0.209 0.000 1.001 37 F HN -0.153 nan 8.300 nan 0.000 0.479 38 F N -0.313 119.717 119.950 0.133 0.000 2.456 38 F HA -0.037 4.490 4.527 0.000 0.000 0.298 38 F C 2.165 178.003 175.800 0.063 0.000 1.104 38 F CA 0.739 58.790 58.000 0.085 0.000 1.435 38 F CB -0.664 38.373 39.000 0.061 0.000 1.078 38 F HN -0.083 nan 8.300 nan 0.000 0.546 39 I N -1.271 119.390 120.570 0.152 0.000 2.333 39 I HA -0.201 3.969 4.170 0.000 0.000 0.246 39 I C 2.242 178.413 176.117 0.089 0.000 1.106 39 I CA 0.587 61.952 61.300 0.108 0.000 1.411 39 I CB -0.436 37.586 38.000 0.038 0.000 1.082 39 I HN -0.125 nan 8.210 nan 0.000 0.420 40 V N 1.169 121.084 119.914 0.001 0.000 2.343 40 V HA -0.302 3.818 4.120 0.000 0.000 0.247 40 V C 2.669 178.756 176.094 -0.013 0.000 1.051 40 V CA 2.086 64.366 62.300 -0.033 0.000 1.036 40 V CB -0.740 31.029 31.823 -0.090 0.000 0.654 40 V HN 0.440 nan 8.190 nan 0.000 0.451 41 R N -0.526 119.962 120.500 -0.019 0.000 2.096 41 R HA -0.247 4.093 4.340 0.000 0.000 0.235 41 R C 2.377 178.704 176.300 0.045 0.000 1.127 41 R CA 2.233 58.317 56.100 -0.026 0.000 0.968 41 R CB -0.467 29.767 30.300 -0.111 0.000 0.861 41 R HN 0.730 nan 8.270 nan 0.000 0.440 42 H N 0.275 119.350 119.070 0.008 0.000 2.321 42 H HA -0.067 4.489 4.556 0.000 0.000 0.300 42 H C 1.907 177.237 175.328 0.003 0.000 1.087 42 H CA 2.027 58.088 56.048 0.022 0.000 1.319 42 H CB 0.045 29.830 29.762 0.039 0.000 1.379 42 H HN 0.201 nan 8.280 nan 0.000 0.501 43 Q N 0.113 119.864 119.800 -0.083 0.000 2.167 43 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 43 Q C 2.602 178.528 176.000 -0.124 0.000 0.970 43 Q CA 1.058 56.773 55.803 -0.146 0.000 0.855 43 Q CB -0.055 28.657 28.738 -0.044 0.000 0.911 43 Q HN 0.551 nan 8.270 nan 0.000 0.438 44 L N -0.216 120.959 121.223 -0.080 0.000 2.179 44 L HA -0.063 4.277 4.340 0.000 0.000 0.208 44 L C 1.864 178.693 176.870 -0.069 0.000 1.096 44 L CA 0.549 55.351 54.840 -0.063 0.000 0.779 44 L CB -0.172 41.860 42.059 -0.045 0.000 0.922 44 L HN 0.143 nan 8.230 nan 0.000 0.443 45 L N -0.690 120.485 121.223 -0.080 0.000 2.612 45 L HA -0.010 4.330 4.340 0.000 0.000 0.230 45 L C 1.902 178.715 176.870 -0.095 0.000 1.140 45 L CA 0.273 55.074 54.840 -0.065 0.000 0.896 45 L CB -0.145 41.898 42.059 -0.026 0.000 1.065 45 L HN 0.187 nan 8.230 nan 0.000 0.447 46 K N 0.132 120.445 120.400 -0.145 0.000 2.214 46 K HA 0.127 4.447 4.320 0.000 0.000 0.201 46 K C 0.580 177.130 176.600 -0.083 0.000 1.049 46 K CA 0.466 56.669 56.287 -0.141 0.000 0.978 46 K CB 0.655 33.026 32.500 -0.216 0.000 0.842 46 K HN 0.013 nan 8.250 nan 0.000 0.474 47 K N 0.000 120.354 120.400 -0.077 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543