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 3n43_1_A DATA FIRST_RESID 7 DATA SEQUENCE McLLANTTFP cSQPPcTPcc YEKEPEETLR MLEDNVMRPG YYQLLQASLT DATA SEQUENCE c 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.160 176.300 -0.233 0.000 1.140 7 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 7 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 8 c N 2.893 121.214 118.600 -0.465 0.000 2.362 8 c HA 0.839 5.409 4.570 -0.000 0.000 0.363 8 c C 0.276 174.060 174.090 -0.510 0.000 1.220 8 c CA -0.488 55.491 56.329 -0.583 0.000 2.379 8 c CB 0.993 42.966 42.510 -0.895 0.000 2.351 8 c HN 0.753 nan 8.230 nan 0.000 0.582 9 L N 2.004 123.126 121.223 -0.169 0.000 2.330 9 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 9 L C -0.691 176.367 176.870 0.314 0.000 1.013 9 L CA -0.555 54.330 54.840 0.075 0.000 0.816 9 L CB 1.172 43.258 42.059 0.045 0.000 1.287 9 L HN 0.397 nan 8.230 nan 0.000 0.435 10 L N 2.645 124.045 121.223 0.294 0.000 2.620 10 L HA 0.624 4.964 4.340 -0.000 0.000 0.261 10 L C 0.363 177.294 176.870 0.102 0.000 0.978 10 L CA 0.607 55.571 54.840 0.207 0.000 0.897 10 L CB 1.103 43.251 42.059 0.147 0.000 1.207 10 L HN 0.838 nan 8.230 nan 0.000 0.425 11 A N 3.872 126.734 122.820 0.070 0.000 1.346 11 A HA -0.375 3.945 4.320 -0.000 0.000 0.222 11 A C 1.144 178.752 177.584 0.041 0.000 0.346 11 A CA 2.361 54.423 52.037 0.043 0.000 1.095 11 A CB -1.658 17.357 19.000 0.024 0.000 1.469 11 A HN 1.374 nan 8.150 nan 0.000 0.722 12 N N -1.862 116.865 118.700 0.045 0.000 1.986 12 N HA 0.144 4.884 4.740 -0.000 0.000 0.227 12 N C -0.038 175.502 175.510 0.050 0.000 1.387 12 N CA 1.349 54.423 53.050 0.039 0.000 0.810 12 N CB -0.272 38.230 38.487 0.025 0.000 1.140 12 N HN 1.222 nan 8.380 nan 0.000 0.504 13 T N -0.116 114.482 114.554 0.074 0.000 2.856 13 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 13 T C -0.098 174.703 174.700 0.167 0.000 1.008 13 T CA -0.473 61.684 62.100 0.096 0.000 0.997 13 T CB 1.876 70.790 68.868 0.076 0.000 0.992 13 T HN 0.174 nan 8.240 nan 0.000 0.454 14 T N 1.195 115.831 114.554 0.137 0.000 2.799 14 T HA 0.690 5.040 4.350 -0.000 0.000 0.286 14 T C -0.470 174.345 174.700 0.191 0.000 0.973 14 T CA -0.852 61.320 62.100 0.119 0.000 1.035 14 T CB 0.053 68.942 68.868 0.035 0.000 0.932 14 T HN 0.784 nan 8.240 nan 0.000 0.469 15 F N 0.338 120.290 119.950 0.004 0.000 2.599 15 F HA 0.804 5.331 4.527 -0.000 0.000 0.311 15 F C -3.347 172.454 175.800 0.002 0.000 1.076 15 F CA -3.528 54.473 58.000 0.002 0.000 0.937 15 F CB 0.593 39.593 39.000 0.000 0.000 1.282 15 F HN 0.288 nan 8.300 nan 0.000 0.460 16 P HA 0.175 nan 4.420 nan 0.000 0.271 16 P C 0.352 177.588 177.300 -0.106 0.000 1.226 16 P CA -0.261 62.798 63.100 -0.070 0.000 0.765 16 P CB 0.910 32.623 31.700 0.023 0.000 0.835 17 c N 1.898 120.364 118.600 -0.222 0.000 2.385 17 c HA -0.187 4.382 4.570 -0.000 0.000 0.275 17 c C 2.727 176.816 174.090 -0.003 0.000 1.207 17 c CA 2.167 58.392 56.329 -0.173 0.000 1.760 17 c CB -1.818 40.603 42.510 -0.148 0.000 2.051 17 c HN 0.686 nan 8.230 nan 0.000 0.467 18 S N -0.376 115.330 115.700 0.011 0.000 2.453 18 S HA -0.087 4.382 4.470 -0.000 0.000 0.231 18 S C 0.774 175.415 174.600 0.068 0.000 1.005 18 S CA 0.814 59.034 58.200 0.033 0.000 0.949 18 S CB -0.390 62.821 63.200 0.020 0.000 0.774 18 S HN 0.805 nan 8.310 nan 0.000 0.510 19 Q N 2.434 122.303 119.800 0.114 0.000 2.644 19 Q HA 0.425 4.765 4.340 -0.000 0.000 0.245 19 Q C -2.768 173.362 176.000 0.217 0.000 1.064 19 Q CA -2.164 53.716 55.803 0.128 0.000 0.860 19 Q CB 1.631 30.424 28.738 0.093 0.000 1.145 19 Q HN 0.397 nan 8.270 nan 0.000 0.515 20 P HA 0.160 nan 4.420 nan 0.000 0.279 20 P C -2.115 175.104 177.300 -0.136 0.000 1.252 20 P CA -1.457 61.653 63.100 0.016 0.000 0.811 20 P CB 0.866 32.596 31.700 0.049 0.000 1.035 21 P HA -0.065 nan 4.420 nan 0.000 0.225 21 P C 1.187 178.412 177.300 -0.126 0.000 1.156 21 P CA 0.828 63.812 63.100 -0.192 0.000 0.787 21 P CB -0.418 31.134 31.700 -0.246 0.000 0.802 22 c N -1.437 117.087 118.600 -0.127 0.000 2.448 22 c HA 0.034 4.603 4.570 -0.000 0.000 0.280 22 c C 1.461 175.527 174.090 -0.041 0.000 1.398 22 c CA 0.272 56.555 56.329 -0.075 0.000 1.774 22 c CB -2.443 40.027 42.510 -0.067 0.000 1.888 22 c HN 0.276 nan 8.230 nan 0.000 0.519 23 T N 1.229 115.765 114.554 -0.031 0.000 2.946 23 T HA 0.413 4.763 4.350 -0.000 0.000 0.311 23 T C -1.829 172.864 174.700 -0.011 0.000 1.063 23 T CA -0.558 61.535 62.100 -0.010 0.000 1.139 23 T CB -0.036 68.832 68.868 0.001 0.000 0.994 23 T HN 0.538 nan 8.240 nan 0.000 0.547 24 P HA 0.344 nan 4.420 nan 0.000 0.281 24 P C -0.485 176.819 177.300 0.007 0.000 1.249 24 P CA -0.593 62.509 63.100 0.004 0.000 0.810 24 P CB 0.267 31.970 31.700 0.005 0.000 1.008 25 c N 0.814 119.424 118.600 0.018 0.000 2.446 25 c HA -0.113 4.457 4.570 -0.000 0.000 0.260 25 c C 1.937 176.047 174.090 0.034 0.000 0.988 25 c CA -0.560 55.789 56.329 0.033 0.000 2.824 25 c CB -3.205 39.324 42.510 0.032 0.000 1.663 25 c HN 0.724 nan 8.230 nan 0.000 0.369 26 c N 0.337 118.965 118.600 0.048 0.000 2.476 26 c HA -0.080 4.490 4.570 -0.000 0.000 0.278 26 c C 2.420 176.550 174.090 0.066 0.000 1.274 26 c CA 1.663 58.017 56.329 0.041 0.000 1.713 26 c CB -0.881 41.652 42.510 0.040 0.000 2.039 26 c HN 0.918 nan 8.230 nan 0.000 0.484 27 Y N 1.969 122.262 120.300 -0.011 0.000 2.242 27 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 27 Y C 2.270 178.166 175.900 -0.006 0.000 1.137 27 Y CA 1.817 59.913 58.100 -0.006 0.000 1.181 27 Y CB -0.194 38.265 38.460 -0.002 0.000 0.989 27 Y HN 0.318 nan 8.280 nan 0.000 0.527 28 E N 0.072 120.319 120.200 0.078 0.000 2.106 28 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 28 E C 2.036 178.605 176.600 -0.051 0.000 0.984 28 E CA 1.405 57.814 56.400 0.015 0.000 0.806 28 E CB -0.038 29.693 29.700 0.051 0.000 0.750 28 E HN 0.402 nan 8.360 nan 0.000 0.458 29 K N 0.199 120.571 120.400 -0.045 0.000 1.991 29 K HA 0.016 4.335 4.320 -0.000 0.000 0.207 29 K C 0.133 176.681 176.600 -0.087 0.000 1.045 29 K CA 0.937 57.192 56.287 -0.054 0.000 0.937 29 K CB 0.183 32.661 32.500 -0.038 0.000 0.720 29 K HN 0.017 nan 8.250 nan 0.000 0.438 30 E N 0.268 120.404 120.200 -0.107 0.000 2.279 30 E HA 0.099 4.449 4.350 -0.000 0.000 0.252 30 E C -2.196 174.280 176.600 -0.206 0.000 0.894 30 E CA -1.706 54.617 56.400 -0.128 0.000 0.785 30 E CB 1.968 31.619 29.700 -0.082 0.000 1.237 30 E HN 0.011 nan 8.360 nan 0.000 0.418 31 P HA -0.126 nan 4.420 nan 0.000 0.219 31 P C 1.078 178.245 177.300 -0.223 0.000 1.154 31 P CA 0.908 63.663 63.100 -0.574 0.000 0.826 31 P CB 0.583 31.813 31.700 -0.783 0.000 0.795 32 E N 0.087 120.210 120.200 -0.129 0.000 2.072 32 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 32 E C 1.984 178.572 176.600 -0.019 0.000 0.982 32 E CA 0.739 57.111 56.400 -0.047 0.000 0.803 32 E CB -0.041 29.634 29.700 -0.041 0.000 0.755 32 E HN 0.132 nan 8.360 nan 0.000 0.453 33 E N -0.096 120.084 120.200 -0.034 0.000 2.150 33 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 33 E C 2.059 178.661 176.600 0.003 0.000 0.985 33 E CA 1.221 57.610 56.400 -0.018 0.000 0.814 33 E CB -0.063 29.616 29.700 -0.034 0.000 0.752 33 E HN 0.273 nan 8.360 nan 0.000 0.466 34 T N 1.726 116.288 114.554 0.013 0.000 2.770 34 T HA -0.042 4.307 4.350 -0.000 0.000 0.263 34 T C 2.150 176.903 174.700 0.088 0.000 1.039 34 T CA 0.652 62.787 62.100 0.058 0.000 1.142 34 T CB -0.148 68.780 68.868 0.100 0.000 0.868 34 T HN 0.089 nan 8.240 nan 0.000 0.435 35 L N 0.317 121.603 121.223 0.105 0.000 2.141 35 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 35 L C 2.960 179.880 176.870 0.083 0.000 1.094 35 L CA 0.937 55.843 54.840 0.109 0.000 0.763 35 L CB -0.469 41.664 42.059 0.123 0.000 0.908 35 L HN 0.053 nan 8.230 nan 0.000 0.437 36 R N -0.195 120.341 120.500 0.061 0.000 2.115 36 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 36 R C 2.141 178.479 176.300 0.063 0.000 1.111 36 R CA 1.260 57.391 56.100 0.051 0.000 0.976 36 R CB -0.453 29.866 30.300 0.032 0.000 0.870 36 R HN 0.416 nan 8.270 nan 0.000 0.445 37 M N 0.469 120.111 119.600 0.070 0.000 2.132 37 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 37 M C 1.900 178.274 176.300 0.124 0.000 1.065 37 M CA 1.556 56.913 55.300 0.095 0.000 1.122 37 M CB 0.008 32.658 32.600 0.084 0.000 1.365 37 M HN 0.031 nan 8.290 nan 0.000 0.411 38 L N -0.136 121.161 121.223 0.123 0.000 2.093 38 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 38 L C 2.141 179.151 176.870 0.234 0.000 1.085 38 L CA 1.261 56.214 54.840 0.189 0.000 0.755 38 L CB -0.586 41.566 42.059 0.154 0.000 0.904 38 L HN 0.324 nan 8.230 nan 0.000 0.435 39 E N -0.080 120.197 120.200 0.129 0.000 2.153 39 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 39 E C 1.454 178.081 176.600 0.044 0.000 0.988 39 E CA 1.087 57.528 56.400 0.067 0.000 0.811 39 E CB 0.067 29.796 29.700 0.048 0.000 0.746 39 E HN 0.467 nan 8.360 nan 0.000 0.466 40 D N -0.008 120.431 120.400 0.065 0.000 2.289 40 D HA -0.025 4.615 4.640 -0.000 0.000 0.207 40 D C 0.937 177.268 176.300 0.052 0.000 0.966 40 D CA 0.522 54.552 54.000 0.050 0.000 0.868 40 D CB 0.014 40.850 40.800 0.060 0.000 0.943 40 D HN 0.092 nan 8.370 nan 0.000 0.514 41 N N 0.682 119.440 118.700 0.097 0.000 2.235 41 N HA -0.015 4.725 4.740 -0.000 0.000 0.209 41 N C 1.582 177.164 175.510 0.121 0.000 1.122 41 N CA -0.029 53.092 53.050 0.117 0.000 0.845 41 N CB 1.456 40.029 38.487 0.144 0.000 1.004 41 N HN -0.011 nan 8.380 nan 0.000 0.499 42 V N 0.880 120.756 119.914 -0.063 0.000 2.490 42 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 42 V C 1.868 177.784 176.094 -0.297 0.000 1.061 42 V CA 1.397 63.447 62.300 -0.415 0.000 1.064 42 V CB -0.131 31.477 31.823 -0.358 0.000 0.670 42 V HN 0.221 nan 8.190 nan 0.000 0.461 43 M N -0.718 118.805 119.600 -0.128 0.000 2.541 43 M HA 0.173 4.653 4.480 -0.000 0.000 0.252 43 M C 0.925 177.201 176.300 -0.039 0.000 1.125 43 M CA 0.452 55.705 55.300 -0.079 0.000 1.091 43 M CB -0.630 31.939 32.600 -0.051 0.000 1.420 43 M HN 0.198 nan 8.290 nan 0.000 0.486 44 R N 1.081 121.572 120.500 -0.016 0.000 2.643 44 R HA 0.074 4.414 4.340 -0.000 0.000 0.270 44 R C -1.449 174.871 176.300 0.034 0.000 1.061 44 R CA -0.911 55.195 56.100 0.009 0.000 1.107 44 R CB -0.244 30.064 30.300 0.013 0.000 0.999 44 R HN -0.007 nan 8.270 nan 0.000 0.460 45 P HA -0.034 nan 4.420 nan 0.000 0.219 45 P C 0.795 178.143 177.300 0.079 0.000 1.150 45 P CA 0.916 64.046 63.100 0.050 0.000 0.814 45 P CB 0.252 31.968 31.700 0.028 0.000 0.787 46 G N -1.505 107.324 108.800 0.048 0.000 3.562 46 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.279 46 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.279 46 G C 0.709 175.628 174.900 0.032 0.000 1.314 46 G CA -0.299 44.824 45.100 0.038 0.000 1.189 46 G HN 0.144 nan 8.290 nan 0.000 0.562 47 Y N 0.404 120.664 120.300 -0.066 0.000 2.163 47 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 47 Y C 2.036 177.816 175.900 -0.200 0.000 1.136 47 Y CA 1.435 59.433 58.100 -0.171 0.000 1.147 47 Y CB 0.008 38.299 38.460 -0.281 0.000 0.987 47 Y HN 0.313 nan 8.280 nan 0.000 0.509 48 Y N 0.600 120.896 120.300 -0.007 0.000 2.497 48 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 48 Y C 2.447 178.284 175.900 -0.105 0.000 1.137 48 Y CA 1.441 59.495 58.100 -0.078 0.000 1.285 48 Y CB -0.431 38.057 38.460 0.045 0.000 0.991 48 Y HN 0.289 nan 8.280 nan 0.000 0.556 49 Q N -0.854 118.959 119.800 0.023 0.000 2.187 49 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 49 Q C 2.069 178.039 176.000 -0.050 0.000 0.957 49 Q CA 1.009 56.811 55.803 -0.001 0.000 0.857 49 Q CB -0.140 28.599 28.738 0.001 0.000 0.929 49 Q HN 0.455 nan 8.270 nan 0.000 0.453 50 L N 0.144 121.290 121.223 -0.129 0.000 2.095 50 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 50 L C 1.978 178.741 176.870 -0.178 0.000 1.080 50 L CA 1.085 55.848 54.840 -0.128 0.000 0.759 50 L CB -0.283 41.683 42.059 -0.155 0.000 0.914 50 L HN 0.159 nan 8.230 nan 0.000 0.439 51 L N -0.599 120.418 121.223 -0.343 0.000 2.131 51 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 51 L C 2.539 179.349 176.870 -0.101 0.000 1.092 51 L CA 1.808 56.475 54.840 -0.288 0.000 0.759 51 L CB -0.492 41.312 42.059 -0.426 0.000 0.903 51 L HN 0.492 nan 8.230 nan 0.000 0.435 52 Q N -1.307 118.461 119.800 -0.052 0.000 2.123 52 Q HA -0.142 4.197 4.340 -0.000 0.000 0.199 52 Q C 2.107 178.102 176.000 -0.009 0.000 0.966 52 Q CA 1.310 57.108 55.803 -0.009 0.000 0.845 52 Q CB -0.061 28.685 28.738 0.013 0.000 0.907 52 Q HN 0.644 nan 8.270 nan 0.000 0.439 53 A N -0.247 122.567 122.820 -0.011 0.000 1.898 53 A HA -0.071 4.248 4.320 -0.000 0.000 0.214 53 A C 2.176 179.767 177.584 0.010 0.000 1.183 53 A CA 1.435 53.476 52.037 0.007 0.000 0.622 53 A CB -0.370 18.644 19.000 0.024 0.000 0.824 53 A HN 0.347 nan 8.150 nan 0.000 0.444 54 S N -0.242 115.460 115.700 0.003 0.000 2.428 54 S HA 0.055 4.525 4.470 -0.000 0.000 0.230 54 S C 1.112 175.728 174.600 0.027 0.000 1.014 54 S CA 0.812 59.023 58.200 0.019 0.000 0.957 54 S CB -0.231 62.979 63.200 0.016 0.000 0.784 54 S HN 0.452 nan 8.310 nan 0.000 0.499 55 L N 1.844 123.065 121.223 -0.003 0.000 2.912 55 L HA 0.269 4.609 4.340 -0.000 0.000 0.240 55 L C -0.417 176.446 176.870 -0.011 0.000 1.262 55 L CA -0.008 54.821 54.840 -0.019 0.000 1.058 55 L CB -0.001 42.022 42.059 -0.060 0.000 1.383 55 L HN 0.045 nan 8.230 nan 0.000 0.512 56 T N -0.756 113.802 114.554 0.007 0.000 2.841 56 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 56 T C -0.828 173.882 174.700 0.017 0.000 0.991 56 T CA -0.373 61.732 62.100 0.008 0.000 0.966 56 T CB 2.336 71.208 68.868 0.006 0.000 0.962 56 T HN 0.150 nan 8.240 nan 0.000 0.438 57 c N 0.000 118.610 118.600 0.017 0.000 2.653 57 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 57 c CA 0.000 56.342 56.329 0.021 0.000 1.963 57 c CB 0.000 42.529 42.510 0.032 0.000 2.134 57 c HN 0.000 nan 8.230 nan 0.000 0.568