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 1na1_1_D DATA FIRST_RESID 29 DATA SEQUENCE INYYKDAAST SSAGQSLSMD PSKFTEPVKD LMLKGAPALN 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 175.798 176.117 -0.532 0.000 1.063 29 I CA 0.000 61.128 61.300 -0.287 0.000 1.566 29 I CB 0.000 37.842 38.000 -0.264 0.000 1.214 30 N N 5.361 123.822 118.700 -0.397 0.000 2.426 30 N HA 0.324 5.064 4.740 -0.000 0.000 0.257 30 N C -0.156 175.123 175.510 -0.385 0.000 1.002 30 N CA -0.599 52.224 53.050 -0.378 0.000 0.942 30 N CB 1.028 39.430 38.487 -0.142 0.000 1.112 30 N HN 0.493 nan 8.380 nan 0.000 0.499 31 Y N 0.931 121.137 120.300 -0.156 0.000 2.395 31 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 31 Y C 0.072 175.677 175.900 -0.492 0.000 1.123 31 Y CA 0.453 58.330 58.100 -0.372 0.000 1.227 31 Y CB -0.230 37.878 38.460 -0.585 0.000 1.012 31 Y HN 0.497 nan 8.280 nan 0.000 0.552 32 Y N -0.044 120.329 120.300 0.122 0.000 2.496 32 Y HA 0.292 4.842 4.550 -0.000 0.000 0.331 32 Y C 1.527 177.447 175.900 0.034 0.000 1.140 32 Y CA -1.745 56.400 58.100 0.075 0.000 1.166 32 Y CB 1.034 39.538 38.460 0.072 0.000 1.249 32 Y HN -0.306 nan 8.280 nan 0.000 0.479 33 K N 0.309 120.834 120.400 0.209 0.000 2.062 33 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 33 K C -0.744 175.908 176.600 0.087 0.000 1.051 33 K CA 1.196 57.549 56.287 0.110 0.000 0.941 33 K CB -0.100 32.454 32.500 0.091 0.000 0.719 33 K HN 0.805 nan 8.250 nan 0.000 0.440 34 D N -0.579 119.878 120.400 0.095 0.000 2.313 34 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 34 D C 0.544 176.875 176.300 0.051 0.000 1.094 34 D CA 0.177 54.210 54.000 0.055 0.000 0.925 34 D CB 1.490 42.308 40.800 0.031 0.000 1.188 34 D HN 0.178 nan 8.370 nan 0.000 0.430 35 A N 1.663 124.501 122.820 0.031 0.000 1.930 35 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 35 A C 2.096 179.693 177.584 0.023 0.000 1.175 35 A CA 1.601 53.653 52.037 0.025 0.000 0.627 35 A CB -0.954 18.055 19.000 0.015 0.000 0.815 35 A HN 0.614 nan 8.150 nan 0.000 0.443 36 A N 0.547 123.375 122.820 0.013 0.000 1.986 36 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 36 A C 2.307 179.892 177.584 0.002 0.000 1.171 36 A CA 2.226 54.265 52.037 0.003 0.000 0.640 36 A CB -0.925 18.070 19.000 -0.008 0.000 0.811 36 A HN 0.974 nan 8.150 nan 0.000 0.451 37 S N -0.285 115.421 115.700 0.009 0.000 2.607 37 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 37 S C 0.987 175.636 174.600 0.081 0.000 0.969 37 S CA 0.582 58.788 58.200 0.010 0.000 0.927 37 S CB -1.223 61.954 63.200 -0.039 0.000 0.772 37 S HN 0.767 nan 8.310 nan 0.000 0.533 38 T N 1.204 115.798 114.554 0.066 0.000 2.828 38 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 38 T C 0.501 175.229 174.700 0.047 0.000 1.019 38 T CA -0.281 61.856 62.100 0.061 0.000 1.031 38 T CB 1.075 69.962 68.868 0.031 0.000 1.001 38 T HN 0.368 nan 8.240 nan 0.000 0.531 39 S N 1.438 117.164 115.700 0.044 0.000 2.640 39 S HA 0.369 4.839 4.470 -0.000 0.000 0.262 39 S C 0.379 174.993 174.600 0.023 0.000 1.232 39 S CA -0.921 57.301 58.200 0.037 0.000 0.988 39 S CB -0.141 63.084 63.200 0.042 0.000 1.034 39 S HN 0.827 nan 8.310 nan 0.000 0.569 40 S N 0.661 116.373 115.700 0.020 0.000 2.573 40 S HA 0.220 4.690 4.470 -0.000 0.000 0.297 40 S C 1.574 176.181 174.600 0.011 0.000 1.280 40 S CA -0.017 58.192 58.200 0.014 0.000 1.061 40 S CB 0.139 63.348 63.200 0.014 0.000 0.812 40 S HN 0.959 nan 8.310 nan 0.000 0.500 41 A N 3.339 126.164 122.820 0.009 0.000 2.024 41 A HA 0.340 4.660 4.320 -0.000 0.000 0.220 41 A C 1.298 178.886 177.584 0.006 0.000 1.164 41 A CA 1.027 53.068 52.037 0.007 0.000 0.643 41 A CB -1.251 17.754 19.000 0.008 0.000 0.806 41 A HN 1.958 nan 8.150 nan 0.000 0.451 42 G N -1.261 107.543 108.800 0.007 0.000 2.862 42 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 42 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 42 G C -0.319 174.586 174.900 0.007 0.000 1.134 42 G CA -0.046 45.058 45.100 0.007 0.000 0.791 42 G HN 0.960 nan 8.290 nan 0.000 0.592 43 Q N 1.222 121.027 119.800 0.008 0.000 2.955 43 Q HA 0.071 4.411 4.340 -0.000 0.000 0.361 43 Q C 1.856 177.862 176.000 0.009 0.000 1.060 43 Q CA 1.113 56.921 55.803 0.009 0.000 1.177 43 Q CB 0.196 28.939 28.738 0.008 0.000 0.991 43 Q HN 1.243 nan 8.270 nan 0.000 0.414 44 S N 4.186 119.893 115.700 0.012 0.000 2.387 44 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 44 S C 1.079 175.687 174.600 0.012 0.000 1.035 44 S CA 1.342 59.550 58.200 0.013 0.000 1.014 44 S CB -0.323 62.888 63.200 0.018 0.000 0.836 44 S HN 0.833 nan 8.310 nan 0.000 0.466 45 L N 0.744 121.975 121.223 0.013 0.000 3.678 45 L HA -0.216 4.124 4.340 -0.000 0.000 0.425 45 L C 0.697 177.574 176.870 0.011 0.000 1.240 45 L CA 0.844 55.691 54.840 0.011 0.000 0.876 45 L CB -1.551 40.513 42.059 0.008 0.000 1.766 45 L HN 0.308 nan 8.230 nan 0.000 0.917 46 S N -0.579 115.130 115.700 0.015 0.000 2.783 46 S HA 0.406 4.876 4.470 -0.000 0.000 0.205 46 S C 0.592 175.202 174.600 0.017 0.000 0.910 46 S CA 0.372 58.581 58.200 0.014 0.000 0.861 46 S CB 0.258 63.467 63.200 0.015 0.000 0.830 46 S HN 0.457 nan 8.310 nan 0.000 0.630 47 M N 2.308 121.925 119.600 0.028 0.000 3.844 47 M HA -0.158 4.322 4.480 -0.000 0.000 0.160 47 M C -1.471 174.848 176.300 0.032 0.000 1.495 47 M CA 0.293 55.615 55.300 0.036 0.000 1.034 47 M CB -1.070 31.547 32.600 0.030 0.000 1.329 47 M HN 0.384 nan 8.290 nan 0.000 0.375 48 D N 4.587 125.009 120.400 0.037 0.000 2.408 48 D HA 0.469 5.108 4.640 -0.000 0.000 0.261 48 D C -1.159 175.161 176.300 0.033 0.000 1.190 48 D CA -1.330 52.679 54.000 0.016 0.000 0.910 48 D CB 1.144 41.932 40.800 -0.020 0.000 1.097 48 D HN 0.242 nan 8.370 nan 0.000 0.522 49 P HA -0.097 nan 4.420 nan 0.000 0.229 49 P C 1.206 178.554 177.300 0.080 0.000 1.160 49 P CA 0.407 63.593 63.100 0.143 0.000 0.777 49 P CB 0.241 32.012 31.700 0.118 0.000 0.814 50 S N 2.125 117.824 115.700 -0.001 0.000 2.419 50 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 50 S C 1.923 176.459 174.600 -0.107 0.000 1.019 50 S CA 1.357 59.538 58.200 -0.032 0.000 0.982 50 S CB -1.097 62.082 63.200 -0.036 0.000 0.789 50 S HN 0.432 nan 8.310 nan 0.000 0.490 51 K N -0.023 120.219 120.400 -0.263 0.000 2.515 51 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 51 K C 0.983 177.271 176.600 -0.520 0.000 1.038 51 K CA 1.029 57.054 56.287 -0.437 0.000 0.967 51 K CB -0.408 31.730 32.500 -0.603 0.000 0.780 51 K HN 0.561 nan 8.250 nan 0.000 0.483 52 F N 0.531 120.481 119.950 0.000 0.000 2.667 52 F HA 0.061 4.588 4.527 -0.000 0.000 0.288 52 F C 2.458 178.258 175.800 0.000 0.000 1.086 52 F CA 0.199 58.199 58.000 0.000 0.000 1.297 52 F CB 0.337 39.337 39.000 0.000 0.000 1.059 52 F HN 0.100 nan 8.300 nan 0.000 0.624 53 T N -2.027 112.628 114.554 0.168 0.000 2.978 53 T HA 0.042 4.392 4.350 -0.000 0.000 0.262 53 T C 0.776 175.507 174.700 0.051 0.000 1.063 53 T CA 0.801 62.960 62.100 0.098 0.000 1.140 53 T CB -0.202 68.713 68.868 0.078 0.000 0.886 53 T HN 0.195 nan 8.240 nan 0.000 0.470 54 E N 2.267 122.481 120.200 0.024 0.000 3.896 54 E HA 0.208 4.558 4.350 -0.000 0.000 0.217 54 E C -2.425 174.169 176.600 -0.010 0.000 1.150 54 E CA -1.509 54.895 56.400 0.007 0.000 1.338 54 E CB 1.129 30.829 29.700 0.000 0.000 1.242 54 E HN 0.442 nan 8.360 nan 0.000 0.435 55 P HA 0.011 nan 4.420 nan 0.000 0.235 55 P C 0.198 177.493 177.300 -0.008 0.000 1.725 55 P CA 0.089 63.178 63.100 -0.018 0.000 0.894 55 P CB -0.268 31.428 31.700 -0.006 0.000 1.704 56 V N -2.386 117.524 119.914 -0.007 0.000 2.863 56 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 56 V C 1.704 177.793 176.094 -0.008 0.000 1.061 56 V CA -0.668 61.630 62.300 -0.004 0.000 1.024 56 V CB 1.967 33.790 31.823 -0.001 0.000 1.049 56 V HN -0.078 nan 8.190 nan 0.000 0.471 57 K N 0.215 120.611 120.400 -0.006 0.000 2.044 57 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 57 K C 0.231 176.827 176.600 -0.007 0.000 1.049 57 K CA 1.105 57.388 56.287 -0.007 0.000 0.945 57 K CB 0.126 32.623 32.500 -0.005 0.000 0.724 57 K HN 0.902 nan 8.250 nan 0.000 0.440 58 D N 2.270 122.667 120.400 -0.005 0.000 2.359 58 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 58 D C -0.414 175.883 176.300 -0.004 0.000 1.118 58 D CA -0.396 53.602 54.000 -0.004 0.000 0.844 58 D CB 1.316 42.115 40.800 -0.003 0.000 1.059 58 D HN 0.084 nan 8.370 nan 0.000 0.493 59 L N 2.371 123.591 121.223 -0.006 0.000 2.693 59 L HA -0.103 4.237 4.340 -0.000 0.000 0.292 59 L C -0.360 176.508 176.870 -0.003 0.000 1.243 59 L CA 0.904 55.740 54.840 -0.005 0.000 0.903 59 L CB -0.001 42.055 42.059 -0.006 0.000 1.160 59 L HN 0.341 nan 8.230 nan 0.000 0.496 60 M N 6.068 125.667 119.600 -0.002 0.000 2.114 60 M HA 0.292 4.772 4.480 -0.000 0.000 0.332 60 M C -0.999 175.301 176.300 0.000 0.000 1.014 60 M CA -0.884 54.416 55.300 -0.000 0.000 0.956 60 M CB 1.476 34.077 32.600 0.002 0.000 1.551 60 M HN 0.371 nan 8.290 nan 0.000 0.427 61 L N 4.104 125.327 121.223 0.000 0.000 2.331 61 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 61 L C 0.458 177.329 176.870 0.002 0.000 1.106 61 L CA 0.211 55.051 54.840 0.000 0.000 0.824 61 L CB 0.743 42.802 42.059 -0.000 0.000 1.142 61 L HN 0.541 nan 8.230 nan 0.000 0.443 62 K N 2.473 122.874 120.400 0.002 0.000 2.447 62 K HA 0.262 4.582 4.320 -0.000 0.000 0.281 62 K C 0.963 177.564 176.600 0.002 0.000 1.031 62 K CA 1.028 57.317 56.287 0.003 0.000 1.019 62 K CB 0.093 32.595 32.500 0.003 0.000 0.918 62 K HN 0.833 nan 8.250 nan 0.000 0.476 63 G N 2.143 110.945 108.800 0.003 0.000 2.258 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 63 G C -0.013 174.888 174.900 0.002 0.000 1.006 63 G CA 0.038 45.139 45.100 0.002 0.000 0.620 63 G HN 0.914 nan 8.290 nan 0.000 0.511 64 A N 1.850 124.671 122.820 0.002 0.000 2.310 64 A HA 0.730 5.050 4.320 -0.000 0.000 0.299 64 A C -1.437 176.148 177.584 0.002 0.000 1.147 64 A CA -0.779 51.258 52.037 0.001 0.000 0.818 64 A CB 0.333 19.333 19.000 0.001 0.000 1.096 64 A HN 0.369 nan 8.150 nan 0.000 0.495 65 P HA 0.024 nan 4.420 nan 0.000 0.258 65 P C 0.800 178.101 177.300 0.002 0.000 1.172 65 P CA 0.767 63.868 63.100 0.002 0.000 0.762 65 P CB 0.729 32.430 31.700 0.001 0.000 0.764 66 A N 5.033 127.854 122.820 0.002 0.000 1.940 66 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 66 A C 1.219 178.805 177.584 0.002 0.000 1.176 66 A CA 1.130 53.169 52.037 0.003 0.000 0.631 66 A CB -0.511 18.491 19.000 0.004 0.000 0.814 66 A HN 0.594 nan 8.150 nan 0.000 0.446 67 L N 1.230 122.454 121.223 0.002 0.000 2.316 67 L HA 0.316 4.656 4.340 -0.000 0.000 0.280 67 L C -0.818 176.052 176.870 0.001 0.000 1.006 67 L CA -0.940 53.901 54.840 0.002 0.000 0.836 67 L CB 1.397 43.457 42.059 0.002 0.000 1.221 67 L HN 0.400 nan 8.230 nan 0.000 0.418 68 N N 0.000 118.701 118.700 0.001 0.000 1.763 68 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 68 N CA 0.000 53.050 53.050 0.001 0.000 0.885 68 N CB 0.000 38.487 38.487 0.000 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667