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 2yrm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNGA FFCNECDCRF SEEASLKRHT LQTHSDKSGP SSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.756 116.453 115.700 -0.004 0.000 2.664 2 S HA 0.245 4.712 4.470 -0.005 0.000 0.304 2 S C 0.063 174.657 174.600 -0.010 0.000 1.099 2 S CA -0.977 57.220 58.200 -0.005 0.000 1.003 2 S CB 1.125 64.323 63.200 -0.003 0.000 1.092 2 S HN -0.156 8.151 8.310 -0.004 0.000 0.525 3 S N 0.987 116.681 115.700 -0.011 0.000 2.593 3 S HA 0.257 4.715 4.470 -0.021 0.000 0.303 3 S C -0.656 173.939 174.600 -0.009 0.000 1.267 3 S CA 2.457 60.649 58.200 -0.013 0.000 1.047 3 S CB 0.082 63.278 63.200 -0.007 0.000 0.777 3 S HN 0.706 9.011 8.310 -0.009 0.000 0.498 4 G N 4.951 113.745 108.800 -0.011 0.000 3.055 4 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.654 4 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.654 4 G C -1.679 173.216 174.900 -0.008 0.000 1.134 4 G CA -0.271 44.826 45.100 -0.006 0.000 1.049 4 G HN 0.316 8.597 8.290 -0.014 0.000 0.458 5 S N 2.302 117.997 115.700 -0.009 0.000 2.543 5 S HA 0.084 4.550 4.470 -0.006 0.000 0.271 5 S C -0.983 173.615 174.600 -0.003 0.000 1.148 5 S CA -0.538 57.656 58.200 -0.009 0.000 0.914 5 S CB 2.931 66.121 63.200 -0.017 0.000 1.096 5 S HN -0.030 8.275 8.310 -0.007 0.000 0.471 6 S N 2.366 118.065 115.700 -0.000 0.000 2.537 6 S HA -0.004 4.470 4.470 0.006 0.000 0.286 6 S C 0.568 175.172 174.600 0.007 0.000 1.299 6 S CA 1.210 59.412 58.200 0.004 0.000 1.067 6 S CB 0.545 63.747 63.200 0.003 0.000 0.864 6 S HN 0.227 8.536 8.310 -0.001 0.000 0.494 7 G N 4.882 113.690 108.800 0.012 0.000 3.277 7 G HA2 -0.358 3.616 3.960 0.023 0.000 0.684 7 G HA3 -0.358 3.612 3.960 0.017 0.000 0.684 7 G C -1.665 173.249 174.900 0.023 0.000 0.923 7 G CA -0.295 44.817 45.100 0.019 0.000 0.779 7 G HN 0.295 8.593 8.290 0.013 0.000 0.508 8 N N 2.078 120.802 118.700 0.041 0.000 2.371 8 N HA -0.159 4.601 4.740 0.035 0.000 0.243 8 N C 0.685 176.235 175.510 0.067 0.000 1.287 8 N CA 0.469 53.556 53.050 0.061 0.000 0.911 8 N CB 0.547 39.099 38.487 0.109 0.000 1.142 8 N HN 0.026 8.433 8.380 0.045 0.000 0.451 9 G N -1.487 107.353 108.800 0.066 0.000 2.508 9 G HA2 -0.143 4.099 3.960 0.209 0.000 0.232 9 G HA3 -0.143 3.866 3.960 0.080 0.000 0.232 9 G C -2.028 172.847 174.900 -0.042 0.000 1.450 9 G CA -0.069 45.081 45.100 0.083 0.000 0.923 9 G HN 0.291 8.603 8.290 0.035 0.000 0.559 10 A N 0.403 123.002 122.820 -0.369 0.000 2.705 10 A HA 0.391 4.643 4.320 -0.113 0.000 0.294 10 A C -1.304 175.748 177.584 -0.886 0.000 1.039 10 A CA -0.564 51.179 52.037 -0.490 0.000 1.005 10 A CB 0.604 19.299 19.000 -0.508 0.000 1.192 10 A HN 0.095 7.887 8.150 -0.597 0.000 0.513 11 F N -0.025 119.875 119.950 -0.084 0.000 2.496 11 F HA 0.293 4.493 4.527 -0.545 0.000 0.341 11 F C -2.570 173.195 175.800 -0.058 0.000 1.134 11 F CA -0.947 56.912 58.000 -0.236 0.000 0.968 11 F CB 1.521 40.470 39.000 -0.084 0.000 1.205 11 F HN -0.543 7.711 8.300 0.021 0.058 0.436 12 F N -0.820 119.259 119.950 0.216 0.000 2.507 12 F HA 0.430 5.220 4.527 0.235 -0.122 0.325 12 F C -0.302 175.585 175.800 0.145 0.000 1.116 12 F CA -2.990 55.114 58.000 0.173 0.000 0.930 12 F CB 1.195 40.244 39.000 0.082 0.000 1.146 12 F HN -0.260 7.290 8.300 -1.250 0.000 0.447 13 C N 5.476 124.967 119.300 0.319 0.000 2.538 13 C HA -0.054 4.489 4.460 0.138 0.000 0.408 13 C C 1.331 176.439 174.990 0.197 0.000 1.421 13 C CA 0.897 60.041 59.018 0.211 0.000 1.642 13 C CB 0.565 28.452 27.740 0.245 0.000 2.553 13 C HN 0.433 8.883 8.230 0.367 0.000 0.604 14 N N 5.078 123.843 118.700 0.108 0.000 2.207 14 N HA -0.251 4.587 4.740 0.163 0.000 0.182 14 N C 0.876 176.401 175.510 0.024 0.000 1.020 14 N CA 2.099 55.203 53.050 0.090 0.000 0.858 14 N CB 0.203 38.720 38.487 0.050 0.000 0.991 14 N HN 0.515 8.933 8.380 0.062 0.000 0.427 15 E N -1.197 118.952 120.200 -0.085 0.000 2.031 15 E HA -0.159 4.137 4.350 -0.089 0.000 0.193 15 E C 0.127 176.702 176.600 -0.042 0.000 0.994 15 E CA 1.203 57.502 56.400 -0.168 0.000 0.800 15 E CB 0.492 29.852 29.700 -0.566 0.000 0.752 15 E HN 0.613 8.901 8.360 -0.121 0.000 0.447 16 C N -3.112 116.209 119.300 0.035 0.000 2.803 16 C HA 0.445 4.991 4.460 0.143 0.000 0.389 16 C C -2.065 173.025 174.990 0.167 0.000 1.433 16 C CA -3.208 55.920 59.018 0.182 0.000 1.714 16 C CB 2.923 30.894 27.740 0.385 0.000 2.106 16 C HN -0.596 7.628 8.230 -0.010 0.000 0.480 17 D N 0.763 121.249 120.400 0.144 0.000 2.373 17 D HA 0.188 4.891 4.640 0.107 0.000 0.227 17 D C -1.212 175.141 176.300 0.088 0.000 1.091 17 D CA 0.201 54.261 54.000 0.100 0.000 0.840 17 D CB -0.729 40.102 40.800 0.051 0.000 1.060 17 D HN 0.164 8.622 8.370 0.146 0.000 0.502 18 C N 1.757 121.112 119.300 0.091 0.000 3.272 18 C HA 0.131 4.554 4.460 -0.062 0.000 0.363 18 C C -1.935 173.063 174.990 0.015 0.000 1.514 18 C CA -0.919 58.089 59.018 -0.016 0.000 1.185 18 C CB 3.277 30.955 27.740 -0.103 0.000 1.716 18 C HN 0.409 8.728 8.230 0.149 0.000 0.440 19 R N -1.688 118.668 120.500 -0.240 0.000 2.668 19 R HA 0.705 5.330 4.340 0.197 -0.168 0.272 19 R C -1.188 174.827 176.300 -0.475 0.000 1.019 19 R CA -1.168 54.872 56.100 -0.100 0.000 0.894 19 R CB 2.930 33.208 30.300 -0.036 0.000 1.228 19 R HN -0.036 7.923 8.270 -0.519 0.000 0.460 20 F N -0.378 119.632 119.950 0.100 0.000 2.581 20 F HA 0.298 4.854 4.527 0.049 0.000 0.311 20 F C 0.005 175.901 175.800 0.160 0.000 1.113 20 F CA -0.493 57.557 58.000 0.084 0.000 0.935 20 F CB 3.326 42.343 39.000 0.029 0.000 1.232 20 F HN -0.084 8.442 8.300 0.376 0.000 0.445 21 S N 1.804 117.657 115.700 0.254 0.000 2.368 21 S HA -0.228 4.375 4.470 0.221 0.000 0.224 21 S C 0.091 174.837 174.600 0.243 0.000 1.029 21 S CA 1.902 60.231 58.200 0.215 0.000 0.988 21 S CB 0.320 63.594 63.200 0.123 0.000 0.838 21 S HN 0.396 8.823 8.310 0.195 0.000 0.462 22 E N -1.536 118.744 120.200 0.134 0.000 2.232 22 E HA 0.165 4.512 4.350 -0.006 0.000 0.264 22 E C 0.038 176.420 176.600 -0.364 0.000 0.973 22 E CA -1.098 55.274 56.400 -0.046 0.000 0.849 22 E CB 1.125 30.804 29.700 -0.035 0.000 1.198 22 E HN -0.504 7.952 8.360 0.159 0.000 0.407 23 E N 1.632 121.431 120.200 -0.668 0.000 2.076 23 E HA -0.268 3.252 4.350 -1.384 0.000 0.190 23 E C 1.381 177.698 176.600 -0.472 0.000 0.979 23 E CA 3.242 59.086 56.400 -0.927 0.000 0.807 23 E CB -0.265 28.929 29.700 -0.843 0.000 0.761 23 E HN 0.606 8.682 8.360 -0.473 0.000 0.454 24 A N -1.198 121.445 122.820 -0.295 0.000 1.933 24 A HA -0.245 3.960 4.320 -0.192 0.000 0.218 24 A C 2.244 179.715 177.584 -0.188 0.000 1.175 24 A CA 2.791 54.711 52.037 -0.195 0.000 0.628 24 A CB -1.114 17.813 19.000 -0.121 0.000 0.814 24 A HN 0.193 8.183 8.150 -0.267 0.000 0.444 25 S N -1.508 114.095 115.700 -0.162 0.000 2.356 25 S HA -0.233 4.215 4.470 -0.036 0.000 0.223 25 S C 1.646 175.989 174.600 -0.428 0.000 1.032 25 S CA 3.235 61.378 58.200 -0.096 0.000 1.005 25 S CB -0.390 62.893 63.200 0.139 0.000 0.867 25 S HN -0.215 7.992 8.310 -0.151 0.012 0.449 26 L N 1.890 122.652 121.223 -0.769 0.000 1.961 26 L HA -0.422 2.144 4.340 -2.957 0.000 0.210 26 L C 1.352 177.858 176.870 -0.608 0.000 1.072 26 L CA 3.283 57.324 54.840 -1.332 0.000 0.749 26 L CB -0.166 41.413 42.059 -0.800 0.000 0.889 26 L HN -0.831 7.100 8.230 -0.499 0.000 0.432 27 K N -2.279 117.901 120.400 -0.367 0.000 2.090 27 K HA -0.519 3.704 4.320 -0.162 0.000 0.218 27 K C 2.357 178.874 176.600 -0.138 0.000 1.055 27 K CA 3.608 59.774 56.287 -0.202 0.000 0.941 27 K CB -0.399 31.999 32.500 -0.170 0.000 0.722 27 K HN -0.415 7.601 8.250 -0.390 0.000 0.458 28 R N -2.556 117.859 120.500 -0.141 0.000 2.097 28 R HA -0.421 3.885 4.340 -0.057 0.000 0.236 28 R C 1.694 177.977 176.300 -0.027 0.000 1.135 28 R CA 3.162 59.221 56.100 -0.069 0.000 0.934 28 R CB -0.672 29.601 30.300 -0.046 0.000 0.846 28 R HN -0.581 7.583 8.270 -0.181 -0.002 0.431 29 H N -1.631 117.353 119.070 -0.143 0.000 2.321 29 H HA -0.298 4.283 4.556 0.043 0.000 0.295 29 H C 2.465 177.822 175.328 0.047 0.000 1.102 29 H CA 3.478 59.514 56.048 -0.021 0.000 1.266 29 H CB -0.569 29.207 29.762 0.023 0.000 1.363 29 H HN -0.525 7.709 8.280 -0.077 0.000 0.492 30 T N 1.613 116.257 114.554 0.150 0.000 2.699 30 T HA -0.443 4.148 4.350 0.401 0.000 0.268 30 T C 1.863 176.608 174.700 0.075 0.000 1.036 30 T CA 4.541 66.749 62.100 0.180 0.000 1.147 30 T CB -0.091 68.826 68.868 0.080 0.000 0.862 30 T HN -0.065 8.241 8.240 0.111 0.000 0.446 31 L N 0.840 122.064 121.223 0.001 0.000 1.993 31 L HA -0.288 4.162 4.340 0.006 -0.105 0.206 31 L C 2.122 178.963 176.870 -0.048 0.000 1.074 31 L CA 2.980 57.811 54.840 -0.014 0.000 0.746 31 L CB -0.086 41.958 42.059 -0.025 0.000 0.896 31 L HN -0.432 7.695 8.230 -0.013 0.095 0.435 32 Q N -1.914 117.843 119.800 -0.071 0.000 2.014 32 Q HA -0.348 3.952 4.340 -0.066 0.000 0.207 32 Q C 2.852 178.753 176.000 -0.166 0.000 0.993 32 Q CA 3.032 58.780 55.803 -0.091 0.000 0.850 32 Q CB -0.329 28.368 28.738 -0.068 0.000 0.916 32 Q HN 0.241 8.476 8.270 -0.057 0.000 0.417 33 T N -0.821 113.548 114.554 -0.308 0.000 2.674 33 T HA -0.242 3.876 4.350 -0.388 0.000 0.265 33 T C 1.099 175.462 174.700 -0.562 0.000 1.039 33 T CA 3.640 65.422 62.100 -0.530 0.000 1.150 33 T CB 0.223 68.498 68.868 -0.989 0.000 0.864 33 T HN 0.074 8.016 8.240 -0.323 0.104 0.427 34 H N 1.157 120.131 119.070 -0.160 0.000 2.486 34 H HA 0.206 4.728 4.556 -0.057 0.000 0.239 34 H C -1.439 173.856 175.328 -0.055 0.000 1.480 34 H CA -2.373 53.630 56.048 -0.075 0.000 1.324 34 H CB -0.924 28.814 29.762 -0.040 0.000 1.486 34 H HN -0.418 7.663 8.280 -0.152 0.108 0.544 35 S N 2.108 117.815 115.700 0.011 0.000 2.552 35 S HA -0.240 4.345 4.470 -0.001 -0.116 0.289 35 S C 0.821 175.435 174.600 0.022 0.000 1.304 35 S CA -0.155 58.047 58.200 0.005 0.000 1.063 35 S CB 1.099 64.290 63.200 -0.015 0.000 0.848 35 S HN 0.074 8.363 8.310 -0.034 0.000 0.499 36 D N 4.071 124.479 120.400 0.014 0.000 2.170 36 D HA -0.292 4.359 4.640 0.018 0.000 0.193 36 D C 0.384 176.692 176.300 0.012 0.000 1.004 36 D CA 2.602 56.610 54.000 0.013 0.000 0.860 36 D CB 0.217 41.019 40.800 0.004 0.000 0.931 36 D HN 0.339 8.713 8.370 0.006 0.000 0.448 37 K N -0.309 120.095 120.400 0.007 0.000 2.432 37 K HA 0.219 4.544 4.320 0.009 0.000 0.226 37 K C -1.530 175.073 176.600 0.005 0.000 1.057 37 K CA -0.824 55.467 56.287 0.006 0.000 1.034 37 K CB -0.173 32.328 32.500 0.002 0.000 1.561 37 K HN -0.411 7.829 8.250 0.004 0.012 0.492 38 S N 2.479 118.186 115.700 0.012 0.000 3.056 38 S HA 0.082 4.553 4.470 0.002 0.000 0.255 38 S C 1.194 175.802 174.600 0.014 0.000 1.079 38 S CA 0.547 58.752 58.200 0.009 0.000 0.810 38 S CB 1.363 64.570 63.200 0.011 0.000 0.810 38 S HN -0.329 7.992 8.310 0.018 0.000 0.477 39 G N 2.370 111.184 108.800 0.022 0.000 2.679 39 G HA2 -0.124 3.851 3.960 0.024 0.000 0.217 39 G HA3 -0.124 3.850 3.960 0.024 0.000 0.217 39 G C -0.943 173.966 174.900 0.014 0.000 1.267 39 G CA 1.569 46.681 45.100 0.022 0.000 0.799 39 G HN 0.540 8.846 8.290 0.028 0.000 0.606 40 P HA -0.125 4.300 4.420 0.008 0.000 0.230 40 P C -0.764 176.539 177.300 0.006 0.000 1.158 40 P CA 0.164 63.269 63.100 0.008 0.000 0.769 40 P CB -0.111 31.593 31.700 0.007 0.000 0.807 41 S N -0.374 115.329 115.700 0.005 0.000 2.494 41 S HA 0.001 4.472 4.470 0.002 0.000 0.312 41 S C -0.521 174.080 174.600 0.001 0.000 1.121 41 S CA -0.622 57.580 58.200 0.002 0.000 1.068 41 S CB -0.580 62.620 63.200 0.001 0.000 1.141 41 S HN -0.401 7.732 8.310 0.007 0.181 0.527 42 S N 7.825 123.525 115.700 0.001 0.000 3.355 42 S HA -0.157 4.314 4.470 0.001 0.000 0.293 42 S C -0.202 174.397 174.600 -0.001 0.000 1.197 42 S CA 1.220 59.420 58.200 0.001 0.000 1.117 42 S CB -0.507 62.693 63.200 0.001 0.000 1.587 42 S HN 0.286 8.596 8.310 0.001 0.000 0.536 43 G N 0.000 108.798 108.800 -0.003 0.000 5.446 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 43 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 43 G HN 0.000 8.270 8.290 -0.002 0.019 0.925