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 3cs7_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDC DQFCHEEQNS VVCSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.605 176.600 0.007 0.000 0.988 87 K CA 0.000 56.290 56.287 0.006 0.000 0.838 87 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 L N 0.061 121.289 121.223 0.008 0.000 4.830 88 L HA -0.529 3.811 4.340 -0.000 0.000 0.053 88 L C 1.730 178.605 176.870 0.008 0.000 3.209 88 L CA 2.055 56.901 54.840 0.011 0.000 1.500 88 L CB -1.739 40.330 42.059 0.016 0.000 2.957 88 L HN 0.297 nan 8.230 nan 0.000 0.877 89 C N -0.310 118.997 119.300 0.012 0.000 2.419 89 C HA -0.104 4.356 4.460 -0.000 0.000 0.281 89 C C 2.792 177.784 174.990 0.003 0.000 1.336 89 C CA 1.261 60.283 59.018 0.006 0.000 1.770 89 C CB -1.001 26.745 27.740 0.011 0.000 1.929 89 C HN 0.642 nan 8.230 nan 0.000 0.509 90 S N 0.022 115.725 115.700 0.005 0.000 2.515 90 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 90 S C 0.483 175.083 174.600 0.001 0.000 0.987 90 S CA 0.383 58.585 58.200 0.003 0.000 0.936 90 S CB -0.194 63.009 63.200 0.005 0.000 0.766 90 S HN 0.502 nan 8.310 nan 0.000 0.528 91 L N 2.750 123.973 121.223 0.001 0.000 2.287 91 L HA 0.385 4.725 4.340 -0.000 0.000 0.280 91 L C -0.359 176.509 176.870 -0.004 0.000 1.055 91 L CA -0.036 54.804 54.840 -0.001 0.000 0.863 91 L CB -0.319 41.740 42.059 0.000 0.000 1.245 91 L HN -0.021 nan 8.230 nan 0.000 0.432 92 D N 3.365 123.762 120.400 -0.005 0.000 2.689 92 D HA -0.295 4.345 4.640 -0.000 0.000 0.237 92 D C 0.749 177.042 176.300 -0.012 0.000 1.148 92 D CA 1.354 55.349 54.000 -0.009 0.000 0.656 92 D CB -1.024 39.771 40.800 -0.009 0.000 1.050 92 D HN 0.920 nan 8.370 nan 0.000 0.426 93 N N -0.757 117.936 118.700 -0.011 0.000 2.693 93 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 93 N C 0.910 176.411 175.510 -0.016 0.000 1.119 93 N CA 2.368 55.410 53.050 -0.015 0.000 0.717 93 N CB -1.238 37.236 38.487 -0.023 0.000 1.071 93 N HN 1.193 nan 8.380 nan 0.000 0.555 94 G N -0.057 108.737 108.800 -0.009 0.000 2.258 94 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 94 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 94 G C 0.435 175.329 174.900 -0.010 0.000 1.021 94 G CA 1.055 46.152 45.100 -0.006 0.000 0.798 94 G HN 0.949 nan 8.290 nan 0.000 0.507 95 D N -2.996 117.395 120.400 -0.015 0.000 3.079 95 D HA -0.211 4.429 4.640 -0.000 0.000 0.214 95 D C 0.926 177.210 176.300 -0.028 0.000 1.145 95 D CA 1.378 55.367 54.000 -0.019 0.000 0.958 95 D CB -1.689 39.103 40.800 -0.013 0.000 1.117 95 D HN 0.883 nan 8.370 nan 0.000 0.416 96 C N 0.034 119.314 119.300 -0.034 0.000 2.534 96 C HA 0.278 4.738 4.460 -0.000 0.000 0.385 96 C C 1.912 176.856 174.990 -0.076 0.000 1.264 96 C CA -0.805 58.182 59.018 -0.052 0.000 2.342 96 C CB 1.013 28.722 27.740 -0.053 0.000 2.564 96 C HN 0.212 nan 8.230 nan 0.000 0.603 97 D N -0.398 119.939 120.400 -0.105 0.000 2.162 97 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 97 D C 1.588 177.769 176.300 -0.199 0.000 0.967 97 D CA 1.444 55.361 54.000 -0.138 0.000 0.840 97 D CB 0.304 41.010 40.800 -0.157 0.000 0.972 97 D HN 0.709 nan 8.370 nan 0.000 0.482 98 Q N -1.262 118.382 119.800 -0.260 0.000 3.016 98 Q HA 0.228 4.568 4.340 -0.000 0.000 0.209 98 Q C -0.349 175.522 176.000 -0.215 0.000 1.139 98 Q CA -0.695 54.882 55.803 -0.376 0.000 0.342 98 Q CB 0.178 28.459 28.738 -0.762 0.000 5.522 98 Q HN -0.033 nan 8.270 nan 0.000 0.305 99 F N 1.136 120.997 119.950 -0.148 0.000 2.529 99 F HA 0.221 4.748 4.527 0.000 0.000 0.365 99 F C 0.216 175.862 175.800 -0.257 0.000 1.102 99 F CA -1.202 56.671 58.000 -0.212 0.000 1.271 99 F CB 0.362 39.228 39.000 -0.224 0.000 1.120 99 F HN 0.227 nan 8.300 nan 0.000 0.579 100 C N 5.086 124.309 119.300 -0.127 0.000 2.431 100 C HA 0.605 5.065 4.460 -0.000 0.000 0.321 100 C C -0.872 173.965 174.990 -0.256 0.000 1.202 100 C CA -0.369 58.562 59.018 -0.146 0.000 1.398 100 C CB 0.003 27.710 27.740 -0.055 0.000 2.047 100 C HN 0.776 nan 8.230 nan 0.000 0.465 101 H N 2.759 121.858 119.070 0.048 0.000 2.637 101 H HA 0.400 4.956 4.556 -0.000 0.000 0.363 101 H C -0.783 174.557 175.328 0.019 0.000 1.131 101 H CA -0.408 55.656 56.048 0.027 0.000 1.183 101 H CB 1.834 31.611 29.762 0.025 0.000 1.637 101 H HN 0.655 nan 8.280 nan 0.000 0.531 102 E N 2.132 122.423 120.200 0.151 0.000 2.028 102 E HA 0.203 4.552 4.350 -0.000 0.000 0.266 102 E C -0.608 176.027 176.600 0.059 0.000 0.962 102 E CA -0.290 56.158 56.400 0.080 0.000 0.784 102 E CB 1.041 30.773 29.700 0.053 0.000 1.114 102 E HN 0.445 nan 8.360 nan 0.000 0.414 103 E N 2.734 122.964 120.200 0.051 0.000 2.129 103 E HA 0.132 4.482 4.350 -0.000 0.000 0.268 103 E C -0.647 175.964 176.600 0.019 0.000 0.900 103 E CA -0.445 55.970 56.400 0.025 0.000 0.755 103 E CB 1.140 30.853 29.700 0.021 0.000 1.117 103 E HN 0.351 nan 8.360 nan 0.000 0.410 104 Q N 2.845 122.652 119.800 0.011 0.000 2.464 104 Q HA -0.294 4.046 4.340 -0.000 0.000 0.304 104 Q C -0.091 175.916 176.000 0.012 0.000 1.401 104 Q CA 0.263 56.071 55.803 0.009 0.000 0.806 104 Q CB -1.240 27.502 28.738 0.007 0.000 1.134 104 Q HN 0.791 nan 8.270 nan 0.000 0.411 105 N N -0.718 117.990 118.700 0.013 0.000 2.693 105 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 105 N C -1.166 174.354 175.510 0.016 0.000 1.119 105 N CA 1.519 54.578 53.050 0.014 0.000 0.717 105 N CB -0.424 38.069 38.487 0.010 0.000 1.071 105 N HN 0.479 nan 8.380 nan 0.000 0.555 106 S N -0.844 114.868 115.700 0.021 0.000 2.548 106 S HA 0.577 5.047 4.470 -0.000 0.000 0.286 106 S C -0.181 174.438 174.600 0.032 0.000 1.098 106 S CA -0.548 57.665 58.200 0.022 0.000 0.930 106 S CB 2.033 65.246 63.200 0.020 0.000 1.070 106 S HN 0.056 nan 8.310 nan 0.000 0.480 107 V N 4.088 124.020 119.914 0.030 0.000 2.555 107 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 107 V C -0.379 175.742 176.094 0.045 0.000 1.044 107 V CA -0.066 62.256 62.300 0.036 0.000 1.026 107 V CB 1.199 33.036 31.823 0.023 0.000 0.981 107 V HN 0.676 nan 8.190 nan 0.000 0.480 108 V N 4.666 124.622 119.914 0.070 0.000 2.482 108 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 108 V C -0.165 175.982 176.094 0.087 0.000 1.026 108 V CA -0.602 61.749 62.300 0.084 0.000 0.856 108 V CB 1.601 33.492 31.823 0.114 0.000 1.001 108 V HN 0.995 nan 8.190 nan 0.000 0.424 109 C N 3.599 122.932 119.300 0.055 0.000 2.364 109 C HA 0.926 5.386 4.460 -0.000 0.000 0.356 109 C C 0.749 175.777 174.990 0.064 0.000 1.201 109 C CA -0.431 58.605 59.018 0.031 0.000 2.227 109 C CB 0.894 28.630 27.740 -0.006 0.000 2.387 109 C HN 1.010 nan 8.230 nan 0.000 0.546 110 S N -0.094 115.643 115.700 0.063 0.000 2.671 110 S HA 0.844 5.314 4.470 -0.000 0.000 0.277 110 S C -1.118 173.453 174.600 -0.048 0.000 1.165 110 S CA -0.670 57.597 58.200 0.111 0.000 0.822 110 S CB 0.744 64.116 63.200 0.286 0.000 1.150 110 S HN 0.872 nan 8.310 nan 0.000 0.479 111 C N 0.676 119.947 119.300 -0.048 0.000 2.971 111 C HA 0.973 5.433 4.460 -0.000 0.000 0.310 111 C C 0.925 175.831 174.990 -0.140 0.000 1.285 111 C CA -0.707 58.120 59.018 -0.319 0.000 1.593 111 C CB 0.891 28.547 27.740 -0.140 0.000 2.076 111 C HN 1.230 nan 8.230 nan 0.000 0.472 112 A N 0.835 123.474 122.820 -0.302 0.000 2.346 112 A HA 0.557 4.877 4.320 -0.000 0.000 0.252 112 A C 0.086 177.814 177.584 0.240 0.000 1.089 112 A CA -0.259 51.853 52.037 0.124 0.000 0.797 112 A CB 0.087 19.127 19.000 0.065 0.000 1.047 112 A HN 0.900 nan 8.150 nan 0.000 0.494 113 R N 0.177 120.814 120.500 0.228 0.000 2.458 113 R HA 0.399 4.739 4.340 -0.000 0.000 0.303 113 R C 1.102 177.490 176.300 0.147 0.000 1.013 113 R CA 1.096 57.294 56.100 0.163 0.000 1.026 113 R CB -0.107 30.267 30.300 0.122 0.000 0.948 113 R HN 1.515 nan 8.270 nan 0.000 0.417 114 G N 0.988 109.834 108.800 0.077 0.000 2.211 114 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.201 114 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.201 114 G C -0.600 174.164 174.900 -0.226 0.000 0.997 114 G CA -0.642 44.416 45.100 -0.070 0.000 0.652 114 G HN 0.498 nan 8.290 nan 0.000 0.500 115 Y N 0.525 120.816 120.300 -0.014 0.000 2.509 115 Y HA 0.716 5.266 4.550 -0.000 0.000 0.341 115 Y C 0.427 176.314 175.900 -0.023 0.000 1.038 115 Y CA -0.548 57.532 58.100 -0.033 0.000 1.089 115 Y CB 2.410 40.828 38.460 -0.070 0.000 1.241 115 Y HN 0.011 nan 8.280 nan 0.000 0.468 116 T N 3.299 117.934 114.554 0.135 0.000 2.824 116 T HA 0.307 4.657 4.350 -0.000 0.000 0.282 116 T C -1.029 173.710 174.700 0.064 0.000 0.993 116 T CA -0.622 61.523 62.100 0.075 0.000 0.967 116 T CB 0.902 69.793 68.868 0.038 0.000 0.960 116 T HN 0.376 nan 8.240 nan 0.000 0.441 117 L N 3.992 125.242 121.223 0.045 0.000 2.499 117 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 117 L C 0.643 177.525 176.870 0.022 0.000 1.195 117 L CA 0.248 55.102 54.840 0.025 0.000 0.882 117 L CB -0.131 41.943 42.059 0.026 0.000 1.133 117 L HN 0.803 nan 8.230 nan 0.000 0.483 118 A N 3.582 126.410 122.820 0.013 0.000 2.280 118 A HA 0.205 4.525 4.320 -0.000 0.000 0.268 118 A C 0.961 178.550 177.584 0.009 0.000 1.111 118 A CA -0.115 51.928 52.037 0.011 0.000 0.814 118 A CB 0.039 19.042 19.000 0.006 0.000 1.093 118 A HN 0.850 nan 8.150 nan 0.000 0.498 119 D N 0.189 120.594 120.400 0.007 0.000 2.221 119 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 119 D C 1.248 177.552 176.300 0.005 0.000 0.982 119 D CA 1.860 55.864 54.000 0.006 0.000 0.857 119 D CB -0.194 40.609 40.800 0.005 0.000 0.934 119 D HN 0.708 nan 8.370 nan 0.000 0.475 120 N N -0.296 118.406 118.700 0.003 0.000 2.461 120 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 120 N C 1.295 176.806 175.510 0.002 0.000 1.134 120 N CA 0.840 53.891 53.050 0.001 0.000 0.878 120 N CB -0.294 38.192 38.487 -0.002 0.000 0.972 120 N HN 0.069 nan 8.380 nan 0.000 0.456 121 G N -0.184 108.619 108.800 0.005 0.000 2.233 121 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 121 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 121 G C 0.643 175.544 174.900 0.001 0.000 1.011 121 G CA 1.144 46.248 45.100 0.008 0.000 0.762 121 G HN 0.560 nan 8.290 nan 0.000 0.511 122 K N -0.937 119.458 120.400 -0.009 0.000 2.606 122 K HA 0.528 4.848 4.320 -0.000 0.000 0.199 122 K C 1.435 178.011 176.600 -0.040 0.000 1.403 122 K CA 0.298 56.572 56.287 -0.022 0.000 1.011 122 K CB 0.391 32.880 32.500 -0.019 0.000 1.623 122 K HN 0.532 nan 8.250 nan 0.000 0.512 123 A N 1.328 124.130 122.820 -0.031 0.000 2.386 123 A HA 0.339 4.659 4.320 -0.000 0.000 0.248 123 A C -0.190 177.372 177.584 -0.036 0.000 1.082 123 A CA -0.157 51.857 52.037 -0.038 0.000 0.789 123 A CB 0.177 19.165 19.000 -0.019 0.000 1.025 123 A HN 0.417 nan 8.150 nan 0.000 0.490 124 C N 2.440 121.711 119.300 -0.049 0.000 2.322 124 C HA 0.571 5.031 4.460 -0.000 0.000 0.324 124 C C -0.190 174.879 174.990 0.132 0.000 1.284 124 C CA -0.615 58.397 59.018 -0.010 0.000 1.606 124 C CB -0.072 27.543 27.740 -0.208 0.000 2.251 124 C HN 0.586 nan 8.230 nan 0.000 0.502 125 I N 4.482 125.152 120.570 0.166 0.000 2.354 125 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 125 I C -2.347 173.821 176.117 0.085 0.000 0.989 125 I CA -2.879 58.496 61.300 0.126 0.000 1.188 125 I CB 1.237 39.264 38.000 0.045 0.000 1.342 125 I HN 0.245 nan 8.210 nan 0.000 0.457 126 P HA 0.103 nan 4.420 nan 0.000 0.271 126 P C 1.050 178.234 177.300 -0.193 0.000 1.220 126 P CA 0.069 62.964 63.100 -0.341 0.000 0.768 126 P CB 0.639 32.161 31.700 -0.297 0.000 0.848 127 T N 0.264 114.696 114.554 -0.203 0.000 3.014 127 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 127 T C 0.875 175.517 174.700 -0.097 0.000 1.078 127 T CA 0.744 62.780 62.100 -0.108 0.000 1.135 127 T CB -0.318 68.505 68.868 -0.075 0.000 0.895 127 T HN 0.447 nan 8.240 nan 0.000 0.480 128 G N 1.371 110.096 108.800 -0.126 0.000 2.827 128 G HA2 0.645 4.605 3.960 -0.000 0.000 0.296 128 G HA3 0.645 4.605 3.960 -0.000 0.000 0.296 128 G C -3.019 171.812 174.900 -0.116 0.000 1.362 128 G CA -1.362 43.683 45.100 -0.091 0.000 0.809 128 G HN 0.166 nan 8.290 nan 0.000 0.522 129 P HA 0.227 nan 4.420 nan 0.000 0.272 129 P C -1.025 176.225 177.300 -0.083 0.000 1.230 129 P CA 0.070 63.062 63.100 -0.180 0.000 0.788 129 P CB 0.286 31.899 31.700 -0.146 0.000 0.949 130 Y N -1.958 118.310 120.300 -0.054 0.000 3.001 130 Y HA -0.159 4.391 4.550 -0.000 0.000 0.187 130 Y C -1.360 174.500 175.900 -0.068 0.000 1.462 130 Y CA -0.225 57.848 58.100 -0.045 0.000 0.936 130 Y CB -2.692 35.751 38.460 -0.029 0.000 1.337 130 Y HN 0.405 nan 8.280 nan 0.000 0.428 131 P HA 0.276 nan 4.420 nan 0.000 0.274 131 P C 0.407 177.717 177.300 0.017 0.000 1.231 131 P CA -0.203 62.806 63.100 -0.152 0.000 0.790 131 P CB 0.864 32.320 31.700 -0.408 0.000 0.951 132 C N -0.496 118.847 119.300 0.071 0.000 2.689 132 C HA 0.577 5.037 4.460 -0.000 0.000 0.409 132 C C 1.669 176.788 174.990 0.215 0.000 1.293 132 C CA 0.561 59.672 59.018 0.154 0.000 2.136 132 C CB -0.891 26.947 27.740 0.162 0.000 2.719 132 C HN 1.003 nan 8.230 nan 0.000 0.644 133 G N 1.600 110.483 108.800 0.138 0.000 2.184 133 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.264 133 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.264 133 G C -0.133 174.826 174.900 0.098 0.000 0.975 133 G CA 0.482 45.646 45.100 0.107 0.000 0.642 133 G HN 0.837 nan 8.290 nan 0.000 0.536 134 K N 1.125 121.592 120.400 0.113 0.000 2.265 134 K HA 0.396 4.716 4.320 -0.000 0.000 0.267 134 K C 0.574 177.220 176.600 0.076 0.000 0.994 134 K CA -0.457 55.883 56.287 0.088 0.000 0.860 134 K CB 1.319 33.871 32.500 0.087 0.000 1.099 134 K HN 0.529 nan 8.250 nan 0.000 0.448 135 Q N 1.105 120.939 119.800 0.057 0.000 2.330 135 Q HA 0.034 4.374 4.340 -0.000 0.000 0.279 135 Q C 0.088 176.126 176.000 0.063 0.000 1.024 135 Q CA 0.285 56.121 55.803 0.055 0.000 0.900 135 Q CB 0.215 28.976 28.738 0.038 0.000 1.221 135 Q HN 0.518 nan 8.270 nan 0.000 0.396 136 T N 0.465 115.070 114.554 0.086 0.000 2.769 136 T HA 0.205 4.555 4.350 -0.000 0.000 0.293 136 T C 0.829 175.570 174.700 0.068 0.000 0.931 136 T CA -0.302 61.864 62.100 0.111 0.000 1.139 136 T CB 0.304 69.281 68.868 0.182 0.000 0.881 136 T HN 0.506 nan 8.240 nan 0.000 0.532 137 L N 1.830 123.077 121.223 0.041 0.000 2.189 137 L HA 0.240 4.580 4.340 -0.000 0.000 0.199 137 L C 1.649 178.533 176.870 0.023 0.000 1.074 137 L CA 0.319 55.173 54.840 0.023 0.000 0.783 137 L CB -0.154 41.908 42.059 0.005 0.000 0.955 137 L HN 0.789 nan 8.230 nan 0.000 0.460 138 E N 0.000 120.208 120.200 0.013 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.408 56.400 0.014 0.000 0.976 138 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440