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 1imx_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETLcGAELVD ALQFVcGDRG FYFNKPTGYG SSXXXXXXTG IVDEccFRSc DATA SEQUENCE DLRRLEMYcA PL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.002 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 4 T N 0.839 115.392 114.554 -0.002 0.000 2.883 4 T HA 0.784 5.135 4.350 0.002 0.000 0.284 4 T C -0.439 174.246 174.700 -0.026 0.000 1.041 4 T CA -0.947 61.148 62.100 -0.009 0.000 1.007 4 T CB 0.822 69.695 68.868 0.008 0.000 1.220 4 T HN 0.300 nan 8.240 nan 0.000 0.552 5 L N 0.805 122.000 121.223 -0.047 0.000 2.319 5 L HA 0.631 4.972 4.340 0.002 0.000 0.281 5 L C -0.749 176.076 176.870 -0.075 0.000 1.005 5 L CA -0.722 54.079 54.840 -0.064 0.000 0.828 5 L CB 1.352 43.360 42.059 -0.086 0.000 1.227 5 L HN 0.800 nan 8.230 nan 0.000 0.415 6 c N 1.637 120.206 118.600 -0.052 0.000 2.971 6 c HA 0.870 5.441 4.570 0.002 0.000 0.310 6 c C 1.205 175.281 174.090 -0.024 0.000 1.285 6 c CA 0.012 56.313 56.329 -0.048 0.000 1.593 6 c CB 1.208 43.705 42.510 -0.021 0.000 2.076 6 c HN 1.078 nan 8.230 nan 0.000 0.472 7 G N 1.613 110.408 108.800 -0.008 0.000 2.652 7 G HA2 -0.121 3.840 3.960 0.002 0.000 0.318 7 G HA3 -0.121 3.840 3.960 0.002 0.000 0.318 7 G C 1.240 176.150 174.900 0.018 0.000 1.295 7 G CA 0.934 46.042 45.100 0.013 0.000 0.999 7 G HN 1.762 nan 8.290 nan 0.000 0.548 8 A N -0.784 122.044 122.820 0.012 0.000 1.933 8 A HA 0.031 4.352 4.320 0.002 0.000 0.218 8 A C 2.195 179.768 177.584 -0.018 0.000 1.175 8 A CA 2.400 54.442 52.037 0.009 0.000 0.628 8 A CB -0.535 18.470 19.000 0.008 0.000 0.814 8 A HN 0.780 nan 8.150 nan 0.000 0.444 9 E N -0.908 119.275 120.200 -0.029 0.000 2.110 9 E HA -0.185 4.166 4.350 0.002 0.000 0.193 9 E C 1.906 178.460 176.600 -0.077 0.000 0.988 9 E CA 1.185 57.555 56.400 -0.050 0.000 0.804 9 E CB -0.212 29.461 29.700 -0.045 0.000 0.745 9 E HN 0.536 nan 8.360 nan 0.000 0.458 10 L N 0.441 121.617 121.223 -0.078 0.000 2.056 10 L HA -0.124 4.217 4.340 0.002 0.000 0.207 10 L C 2.137 178.886 176.870 -0.201 0.000 1.078 10 L CA 1.311 56.073 54.840 -0.129 0.000 0.749 10 L CB -0.219 41.778 42.059 -0.104 0.000 0.901 10 L HN -0.069 nan 8.230 nan 0.000 0.433 11 V N -0.185 119.647 119.914 -0.136 0.000 2.358 11 V HA -0.247 3.874 4.120 0.002 0.000 0.246 11 V C 2.297 178.262 176.094 -0.215 0.000 1.047 11 V CA 1.828 64.008 62.300 -0.200 0.000 1.035 11 V CB -0.806 31.029 31.823 0.021 0.000 0.658 11 V HN 0.439 nan 8.190 nan 0.000 0.452 12 D N 0.536 120.871 120.400 -0.109 0.000 2.104 12 D HA -0.151 4.490 4.640 0.002 0.000 0.194 12 D C 2.258 178.511 176.300 -0.079 0.000 0.994 12 D CA 1.759 55.718 54.000 -0.070 0.000 0.830 12 D CB -0.211 40.555 40.800 -0.056 0.000 0.959 12 D HN 0.438 nan 8.370 nan 0.000 0.452 13 A N 0.728 123.477 122.820 -0.119 0.000 1.902 13 A HA -0.131 4.190 4.320 0.002 0.000 0.217 13 A C 2.458 179.968 177.584 -0.122 0.000 1.181 13 A CA 0.941 52.925 52.037 -0.088 0.000 0.623 13 A CB -0.776 18.158 19.000 -0.111 0.000 0.818 13 A HN 0.202 nan 8.150 nan 0.000 0.443 14 L N -0.836 120.186 121.223 -0.336 0.000 2.056 14 L HA -0.245 4.096 4.340 0.002 0.000 0.207 14 L C 2.908 179.551 176.870 -0.379 0.000 1.078 14 L CA 1.539 56.062 54.840 -0.527 0.000 0.749 14 L CB -0.580 40.741 42.059 -1.229 0.000 0.901 14 L HN 0.488 nan 8.230 nan 0.000 0.433 15 Q N -0.993 118.628 119.800 -0.298 0.000 2.124 15 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 15 Q C 2.117 178.128 176.000 0.019 0.000 0.977 15 Q CA 1.682 57.459 55.803 -0.043 0.000 0.850 15 Q CB -0.185 28.575 28.738 0.037 0.000 0.901 15 Q HN 0.405 nan 8.270 nan 0.000 0.429 16 F N 0.503 120.394 119.950 -0.098 0.000 2.128 16 F HA -0.152 4.375 4.527 0.001 0.000 0.295 16 F C 2.005 177.769 175.800 -0.061 0.000 1.100 16 F CA 0.933 58.894 58.000 -0.065 0.000 1.260 16 F CB -0.121 38.840 39.000 -0.066 0.000 1.009 16 F HN -0.226 nan 8.300 nan 0.000 0.476 17 V N -0.833 119.070 119.914 -0.018 0.000 2.427 17 V HA -0.300 3.822 4.120 0.002 0.000 0.248 17 V C 2.360 178.373 176.094 -0.135 0.000 1.051 17 V CA 1.836 64.079 62.300 -0.095 0.000 1.048 17 V CB -0.815 31.001 31.823 -0.011 0.000 0.666 17 V HN 0.548 nan 8.190 nan 0.000 0.456 18 c N -0.356 118.184 118.600 -0.100 0.000 2.514 18 c HA 0.439 5.010 4.570 0.002 0.000 0.271 18 c C 2.039 176.091 174.090 -0.064 0.000 1.399 18 c CA 0.014 56.306 56.329 -0.062 0.000 1.765 18 c CB -1.178 41.338 42.510 0.010 0.000 1.893 18 c HN 0.806 nan 8.230 nan 0.000 0.531 19 G N 1.748 110.489 108.800 -0.097 0.000 2.596 19 G HA2 -0.318 3.643 3.960 0.002 0.000 0.304 19 G HA3 -0.318 3.643 3.960 0.002 0.000 0.304 19 G C 0.343 175.228 174.900 -0.025 0.000 1.189 19 G CA 0.874 45.918 45.100 -0.093 0.000 0.986 19 G HN 0.415 nan 8.290 nan 0.000 0.548 20 D N 0.795 121.179 120.400 -0.027 0.000 2.339 20 D HA 0.110 4.751 4.640 0.002 0.000 0.217 20 D C 2.460 178.757 176.300 -0.005 0.000 1.050 20 D CA 0.215 54.211 54.000 -0.007 0.000 0.856 20 D CB 0.105 40.897 40.800 -0.014 0.000 0.922 20 D HN 0.450 nan 8.370 nan 0.000 0.518 21 R N 0.745 121.239 120.500 -0.010 0.000 2.096 21 R HA 0.093 4.434 4.340 0.002 0.000 0.235 21 R C 1.239 177.528 176.300 -0.018 0.000 1.127 21 R CA 0.936 57.028 56.100 -0.015 0.000 0.968 21 R CB -0.008 30.276 30.300 -0.027 0.000 0.861 21 R HN 0.148 nan 8.270 nan 0.000 0.440 22 G N -0.134 108.673 108.800 0.011 0.000 2.712 22 G HA2 -0.133 3.828 3.960 0.002 0.000 0.683 22 G HA3 -0.133 3.828 3.960 0.002 0.000 0.683 22 G C -0.614 174.257 174.900 -0.048 0.000 1.320 22 G CA -0.373 44.696 45.100 -0.052 0.000 0.847 22 G HN 0.282 nan 8.290 nan 0.000 0.553 23 F N -1.886 117.950 119.950 -0.191 0.000 2.711 23 F HA 0.880 5.408 4.527 0.002 0.000 0.313 23 F C -0.543 175.096 175.800 -0.269 0.000 1.141 23 F CA -2.120 55.650 58.000 -0.383 0.000 0.941 23 F CB 0.858 39.663 39.000 -0.326 0.000 1.349 23 F HN 1.003 nan 8.300 nan 0.000 0.464 24 Y N -1.224 119.155 120.300 0.132 0.000 2.602 24 Y HA 0.698 5.249 4.550 0.001 0.000 0.342 24 Y C -0.452 175.494 175.900 0.076 0.000 1.029 24 Y CA -1.463 56.701 58.100 0.106 0.000 1.080 24 Y CB 0.974 39.511 38.460 0.128 0.000 1.284 24 Y HN 0.510 nan 8.280 nan 0.000 0.485 25 F N 0.346 120.514 119.950 0.362 0.000 2.619 25 F HA 0.228 4.756 4.527 0.002 0.000 0.293 25 F C -0.252 175.693 175.800 0.242 0.000 1.119 25 F CA -0.107 58.006 58.000 0.190 0.000 1.445 25 F CB 0.120 39.176 39.000 0.093 0.000 1.119 25 F HN 0.471 nan 8.300 nan 0.000 0.573 26 N N -0.475 118.501 118.700 0.459 0.000 2.371 26 N HA 0.234 4.975 4.740 0.002 0.000 0.291 26 N C -1.228 174.389 175.510 0.179 0.000 1.053 26 N CA -0.800 52.446 53.050 0.327 0.000 0.870 26 N CB 1.465 40.063 38.487 0.186 0.000 1.503 26 N HN -0.128 nan 8.380 nan 0.000 0.485 27 K N 2.542 123.016 120.400 0.124 0.000 2.412 27 K HA 0.161 4.482 4.320 0.002 0.000 0.284 27 K C -1.969 174.487 176.600 -0.240 0.000 1.046 27 K CA -1.092 55.100 56.287 -0.158 0.000 0.999 27 K CB 0.006 32.450 32.500 -0.093 0.000 0.941 27 K HN 0.420 nan 8.250 nan 0.000 0.474 28 P HA -0.082 nan 4.420 nan 0.000 0.267 28 P C 0.501 177.686 177.300 -0.192 0.000 1.200 28 P CA 0.053 62.982 63.100 -0.285 0.000 0.772 28 P CB 0.863 32.361 31.700 -0.336 0.000 0.855 29 T N -1.303 113.154 114.554 -0.160 0.000 3.009 29 T HA 0.278 4.629 4.350 0.002 0.000 0.258 29 T C 1.023 175.641 174.700 -0.137 0.000 1.063 29 T CA 0.597 62.621 62.100 -0.127 0.000 1.139 29 T CB -0.970 67.833 68.868 -0.109 0.000 0.890 29 T HN 0.885 nan 8.240 nan 0.000 0.471 30 G N 0.775 109.453 108.800 -0.203 0.000 2.819 30 G HA2 -0.146 3.815 3.960 0.002 0.000 0.682 30 G HA3 -0.146 3.815 3.960 0.002 0.000 0.682 30 G C -0.714 174.053 174.900 -0.221 0.000 1.481 30 G CA -0.578 44.396 45.100 -0.209 0.000 0.904 30 G HN 0.555 nan 8.290 nan 0.000 0.563 31 Y N 0.305 120.593 120.300 -0.020 0.000 2.326 31 Y HA 0.377 4.928 4.550 0.002 0.000 0.333 31 Y C 1.787 177.679 175.900 -0.013 0.000 1.240 31 Y CA 1.096 59.187 58.100 -0.015 0.000 1.365 31 Y CB 1.141 39.594 38.460 -0.012 0.000 1.289 31 Y HN 1.987 nan 8.280 nan 0.000 0.548 32 G N 1.326 110.224 108.800 0.163 0.000 2.258 32 G HA2 -0.321 3.640 3.960 0.002 0.000 0.274 32 G HA3 -0.321 3.640 3.960 0.002 0.000 0.274 32 G C 0.189 175.116 174.900 0.045 0.000 1.021 32 G CA 0.441 45.592 45.100 0.085 0.000 0.798 32 G HN 0.679 nan 8.290 nan 0.000 0.507 33 S N -0.969 114.746 115.700 0.025 0.000 2.603 33 S HA 0.768 5.239 4.470 0.002 0.000 0.268 33 S C 0.754 175.358 174.600 0.005 0.000 1.317 33 S CA 0.715 58.917 58.200 0.004 0.000 1.012 33 S CB 1.072 64.260 63.200 -0.020 0.000 0.926 33 S HN 0.700 nan 8.310 nan 0.000 0.539 42 G N -0.780 108.115 108.800 0.159 0.000 2.870 42 G HA2 0.635 4.596 3.960 0.002 0.000 0.299 42 G HA3 0.635 4.596 3.960 0.002 0.000 0.299 42 G C 0.415 175.335 174.900 0.032 0.000 1.324 42 G CA -0.254 44.963 45.100 0.196 0.000 0.808 42 G HN 1.017 nan 8.290 nan 0.000 0.535 43 I N 0.083 120.459 120.570 -0.324 0.000 2.361 43 I HA -0.116 4.055 4.170 0.002 0.000 0.251 43 I C 2.373 178.284 176.117 -0.345 0.000 1.133 43 I CA 1.006 61.875 61.300 -0.718 0.000 1.413 43 I CB 0.060 37.330 38.000 -1.217 0.000 1.073 43 I HN 0.183 nan 8.210 nan 0.000 0.424 44 V N 1.141 120.912 119.914 -0.237 0.000 2.343 44 V HA -0.289 3.832 4.120 0.002 0.000 0.247 44 V C 2.050 177.818 176.094 -0.544 0.000 1.051 44 V CA 2.206 64.260 62.300 -0.409 0.000 1.036 44 V CB -0.819 30.745 31.823 -0.431 0.000 0.654 44 V HN 0.473 nan 8.190 nan 0.000 0.451 45 D N -0.286 119.987 120.400 -0.212 0.000 2.117 45 D HA -0.220 4.421 4.640 0.002 0.000 0.197 45 D C 2.102 178.443 176.300 0.068 0.000 0.987 45 D CA 1.675 55.723 54.000 0.080 0.000 0.829 45 D CB 0.093 40.994 40.800 0.168 0.000 0.961 45 D HN 0.607 nan 8.370 nan 0.000 0.460 46 E N -0.187 120.019 120.200 0.011 0.000 2.122 46 E HA -0.080 4.271 4.350 0.002 0.000 0.190 46 E C 1.517 178.114 176.600 -0.004 0.000 0.977 46 E CA 0.722 57.145 56.400 0.039 0.000 0.820 46 E CB 0.296 30.057 29.700 0.101 0.000 0.770 46 E HN 0.164 nan 8.360 nan 0.000 0.462 47 c N -0.840 117.706 118.600 -0.090 0.000 3.188 47 c HA 0.290 4.861 4.570 0.002 0.000 0.315 47 c C 2.284 176.311 174.090 -0.104 0.000 1.285 47 c CA -0.486 55.787 56.329 -0.093 0.000 1.729 47 c CB -0.604 41.822 42.510 -0.139 0.000 2.257 47 c HN 0.674 nan 8.230 nan 0.000 0.645 48 c N -0.447 118.048 118.600 -0.175 0.000 2.393 48 c HA 0.305 4.876 4.570 0.002 0.000 0.332 48 c C 2.325 176.410 174.090 -0.007 0.000 1.423 48 c CA 0.450 56.680 56.329 -0.164 0.000 2.097 48 c CB -1.356 40.960 42.510 -0.324 0.000 2.274 48 c HN 0.562 nan 8.230 nan 0.000 0.570 49 F N 1.368 121.319 119.950 0.002 0.000 2.325 49 F HA 0.157 4.685 4.527 0.001 0.000 0.299 49 F C 1.703 177.507 175.800 0.005 0.000 1.090 49 F CA 0.444 58.447 58.000 0.005 0.000 1.392 49 F CB -0.005 39.001 39.000 0.010 0.000 1.053 49 F HN 0.176 nan 8.300 nan 0.000 0.521 50 R N -0.504 120.098 120.500 0.170 0.000 2.912 50 R HA 0.359 4.700 4.340 0.002 0.000 0.262 50 R C -0.555 175.775 176.300 0.050 0.000 1.057 50 R CA -0.796 55.364 56.100 0.100 0.000 0.981 50 R CB 1.751 32.108 30.300 0.096 0.000 1.201 50 R HN -0.129 nan 8.270 nan 0.000 0.484 51 S N -0.150 115.573 115.700 0.038 0.000 2.525 51 S HA 0.501 4.972 4.470 0.002 0.000 0.278 51 S C 0.217 174.829 174.600 0.020 0.000 1.234 51 S CA -0.841 57.371 58.200 0.020 0.000 1.058 51 S CB 0.671 63.882 63.200 0.018 0.000 0.983 51 S HN 0.737 nan 8.310 nan 0.000 0.495 52 c N 1.663 120.269 118.600 0.010 0.000 2.779 52 c HA 0.886 5.457 4.570 0.002 0.000 0.314 52 c C -0.390 173.709 174.090 0.015 0.000 1.231 52 c CA -0.942 55.400 56.329 0.021 0.000 1.652 52 c CB 0.698 43.225 42.510 0.028 0.000 2.198 52 c HN 0.962 nan 8.230 nan 0.000 0.483 53 D N 1.365 121.779 120.400 0.022 0.000 2.388 53 D HA 0.348 4.989 4.640 0.002 0.000 0.254 53 D C 0.919 177.231 176.300 0.019 0.000 1.111 53 D CA -0.885 53.125 54.000 0.016 0.000 0.993 53 D CB 0.545 41.355 40.800 0.016 0.000 1.118 53 D HN 0.450 nan 8.370 nan 0.000 0.502 54 L N 0.421 121.653 121.223 0.015 0.000 2.021 54 L HA -0.207 4.134 4.340 0.002 0.000 0.215 54 L C 2.401 179.284 176.870 0.021 0.000 1.074 54 L CA 2.106 56.957 54.840 0.018 0.000 0.760 54 L CB -0.773 41.297 42.059 0.019 0.000 0.889 54 L HN 0.689 nan 8.230 nan 0.000 0.433 55 R N -0.888 119.623 120.500 0.019 0.000 2.096 55 R HA -0.199 4.142 4.340 0.002 0.000 0.240 55 R C 2.199 178.513 176.300 0.023 0.000 1.139 55 R CA 1.613 57.722 56.100 0.015 0.000 0.952 55 R CB -0.356 29.951 30.300 0.011 0.000 0.854 55 R HN 0.293 nan 8.270 nan 0.000 0.436 56 R N 0.776 121.301 120.500 0.041 0.000 2.075 56 R HA -0.103 4.239 4.340 0.002 0.000 0.232 56 R C 2.359 178.746 176.300 0.144 0.000 1.126 56 R CA 0.948 57.093 56.100 0.074 0.000 0.963 56 R CB -1.172 29.183 30.300 0.091 0.000 0.858 56 R HN 0.314 nan 8.270 nan 0.000 0.435 57 L N 1.732 123.023 121.223 0.113 0.000 2.012 57 L HA -0.139 4.202 4.340 0.002 0.000 0.210 57 L C 2.116 179.060 176.870 0.123 0.000 1.073 57 L CA 1.902 56.815 54.840 0.123 0.000 0.748 57 L CB -0.552 41.519 42.059 0.019 0.000 0.891 57 L HN 0.203 nan 8.230 nan 0.000 0.431 58 E N -1.063 119.166 120.200 0.047 0.000 2.333 58 E HA -0.223 4.128 4.350 0.002 0.000 0.198 58 E C 2.053 178.643 176.600 -0.016 0.000 1.007 58 E CA 0.764 57.168 56.400 0.005 0.000 0.845 58 E CB -0.106 29.587 29.700 -0.011 0.000 0.766 58 E HN 0.574 nan 8.360 nan 0.000 0.507 59 M N -0.572 119.011 119.600 -0.029 0.000 2.549 59 M HA -0.112 4.370 4.480 0.002 0.000 0.260 59 M C 0.587 176.738 176.300 -0.248 0.000 1.076 59 M CA 0.910 56.124 55.300 -0.143 0.000 1.090 59 M CB 0.195 32.669 32.600 -0.210 0.000 1.418 59 M HN 0.175 nan 8.290 nan 0.000 0.486 60 Y N -1.296 118.964 120.300 -0.066 0.000 2.466 60 Y HA 0.101 4.652 4.550 0.002 0.000 0.272 60 Y C 0.937 176.551 175.900 -0.476 0.000 1.169 60 Y CA -0.650 57.360 58.100 -0.150 0.000 1.285 60 Y CB -0.088 38.304 38.460 -0.113 0.000 1.078 60 Y HN 0.096 nan 8.280 nan 0.000 0.523 61 c N 1.455 119.917 118.600 -0.229 0.000 2.527 61 c HA 0.634 5.205 4.570 0.002 0.000 0.396 61 c C 1.186 175.041 174.090 -0.390 0.000 1.289 61 c CA -1.300 54.875 56.329 -0.257 0.000 2.047 61 c CB -0.514 41.930 42.510 -0.110 0.000 2.568 61 c HN 0.519 nan 8.230 nan 0.000 0.573 62 A N 6.094 128.680 122.820 -0.390 0.000 2.346 62 A HA 0.581 4.902 4.320 0.002 0.000 0.252 62 A C -1.803 175.782 177.584 0.002 0.000 1.089 62 A CA -0.652 51.315 52.037 -0.117 0.000 0.797 62 A CB -0.336 18.663 19.000 -0.000 0.000 1.047 62 A HN 0.768 nan 8.150 nan 0.000 0.494 63 P HA 0.352 nan 4.420 nan 0.000 0.274 63 P C -0.675 176.637 177.300 0.021 0.000 1.246 63 P CA -0.355 62.771 63.100 0.043 0.000 0.795 63 P CB 0.415 32.151 31.700 0.059 0.000 1.006 64 L N 0.000 121.229 121.223 0.009 0.000 0.000 64 L HA 0.000 4.341 4.340 0.002 0.000 0.000 64 L CA 0.000 54.841 54.840 0.002 0.000 0.000 64 L CB 0.000 42.057 42.059 -0.004 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000