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 2ema_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KRYKCNECGK VFSRNSQLSQ HQKIHTGEKP SGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 4.400 120.097 115.700 -0.004 0.000 2.665 2 S HA 0.191 4.659 4.470 -0.004 0.000 0.230 2 S C -0.292 174.305 174.600 -0.006 0.000 1.326 2 S CA -0.715 57.483 58.200 -0.005 0.000 1.055 2 S CB 0.367 63.565 63.200 -0.005 0.000 1.178 2 S HN 0.208 8.516 8.310 -0.005 0.000 0.489 3 S N 1.323 117.020 115.700 -0.006 0.000 3.368 3 S HA -0.322 4.145 4.470 -0.006 0.000 0.381 3 S C -0.182 174.413 174.600 -0.008 0.000 0.975 3 S CA 0.872 59.068 58.200 -0.007 0.000 1.199 3 S CB -0.154 63.041 63.200 -0.007 0.000 0.902 3 S HN 0.446 8.753 8.310 -0.005 0.000 0.472 4 G N -1.432 107.363 108.800 -0.008 0.000 4.543 4 G HA2 0.096 4.049 3.960 -0.011 0.000 0.286 4 G HA3 0.096 4.050 3.960 -0.010 0.000 0.286 4 G C 0.031 174.925 174.900 -0.009 0.000 1.112 4 G CA -0.332 44.762 45.100 -0.010 0.000 0.870 4 G HN -0.449 7.823 8.290 -0.007 0.014 0.540 5 S N 0.263 115.959 115.700 -0.008 0.000 2.353 5 S HA -0.146 4.321 4.470 -0.006 0.000 0.222 5 S C 0.076 174.672 174.600 -0.007 0.000 1.035 5 S CA 1.442 59.639 58.200 -0.006 0.000 1.025 5 S CB 0.304 63.500 63.200 -0.006 0.000 0.902 5 S HN -0.115 8.191 8.310 -0.007 0.000 0.440 6 S N -1.307 114.388 115.700 -0.008 0.000 2.568 6 S HA 0.148 4.613 4.470 -0.008 0.000 0.293 6 S C -0.041 174.551 174.600 -0.012 0.000 1.089 6 S CA -0.454 57.741 58.200 -0.009 0.000 0.945 6 S CB 1.560 64.756 63.200 -0.007 0.000 1.077 6 S HN -0.545 7.760 8.310 -0.009 0.000 0.485 7 G N 1.030 109.822 108.800 -0.014 0.000 3.859 7 G HA2 -0.122 3.827 3.960 -0.019 0.000 0.198 7 G HA3 -0.122 3.825 3.960 -0.023 0.000 0.198 7 G C -0.770 174.116 174.900 -0.023 0.000 0.972 7 G CA 0.250 45.339 45.100 -0.020 0.000 0.882 7 G HN 0.229 8.512 8.290 -0.012 0.000 0.364 8 T N 3.318 117.860 114.554 -0.020 0.000 2.500 8 T HA -0.274 4.060 4.350 -0.027 0.000 0.241 8 T C 0.169 174.860 174.700 -0.016 0.000 1.075 8 T CA 2.577 64.666 62.100 -0.019 0.000 1.323 8 T CB -0.266 68.595 68.868 -0.011 0.000 1.061 8 T HN -0.333 7.897 8.240 -0.017 0.000 0.498 9 G N 7.845 116.632 108.800 -0.022 0.000 4.316 9 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.196 9 G HA3 -0.113 3.842 3.960 -0.009 0.000 0.196 9 G C -1.079 173.810 174.900 -0.018 0.000 1.059 9 G CA 0.581 45.674 45.100 -0.012 0.000 0.917 9 G HN -0.061 8.208 8.290 -0.037 0.000 0.309 10 E N 4.015 124.192 120.200 -0.038 0.000 2.373 10 E HA 0.165 4.501 4.350 -0.024 0.000 0.233 10 E C -1.132 175.382 176.600 -0.144 0.000 1.035 10 E CA -1.297 55.072 56.400 -0.052 0.000 0.930 10 E CB -0.584 29.100 29.700 -0.027 0.000 1.278 10 E HN -0.166 8.171 8.360 -0.039 0.000 0.452 11 K N 3.356 123.605 120.400 -0.251 0.000 2.402 11 K HA -0.235 3.892 4.320 -0.321 0.000 0.279 11 K C -0.163 175.995 176.600 -0.736 0.000 1.082 11 K CA 0.537 56.518 56.287 -0.509 0.000 1.080 11 K CB 0.204 32.294 32.500 -0.683 0.000 0.899 11 K HN 0.072 8.222 8.250 -0.166 0.000 0.469 12 R N 4.091 124.363 120.500 -0.380 0.000 2.878 12 R HA 0.046 4.298 4.340 -0.147 0.000 0.239 12 R C -0.624 175.583 176.300 -0.155 0.000 1.515 12 R CA -0.790 55.185 56.100 -0.208 0.000 1.210 12 R CB -1.404 28.843 30.300 -0.089 0.000 1.209 12 R HN 0.150 8.261 8.270 -0.265 0.000 0.610 13 Y N 3.406 123.767 120.300 0.103 0.000 2.713 13 Y HA -0.325 4.272 4.550 0.079 0.000 0.341 13 Y C -0.228 175.778 175.900 0.175 0.000 1.167 13 Y CA 0.098 58.266 58.100 0.112 0.000 1.503 13 Y CB -0.394 38.121 38.460 0.091 0.000 1.199 13 Y HN -0.248 7.766 8.280 -0.396 0.029 0.525 14 K N 4.896 125.442 120.400 0.244 0.000 2.172 14 K HA 0.453 5.133 4.320 0.243 -0.214 0.276 14 K C -0.670 176.070 176.600 0.233 0.000 1.013 14 K CA -1.541 54.874 56.287 0.214 0.000 0.913 14 K CB 1.991 34.562 32.500 0.119 0.000 1.055 14 K HN 0.057 8.423 8.250 0.193 0.000 0.461 15 C N 7.894 127.370 119.300 0.292 0.000 2.540 15 C HA 0.011 4.615 4.460 0.239 0.000 0.377 15 C C 0.243 175.316 174.990 0.139 0.000 1.274 15 C CA 0.750 59.934 59.018 0.278 0.000 1.718 15 C CB -0.810 27.224 27.740 0.490 0.000 2.391 15 C HN 0.698 9.004 8.230 0.323 0.118 0.565 16 N N 7.306 126.051 118.700 0.075 0.000 2.453 16 N HA -0.230 4.528 4.740 0.029 0.000 0.183 16 N C 1.029 176.508 175.510 -0.052 0.000 1.041 16 N CA 2.342 55.403 53.050 0.017 0.000 0.900 16 N CB -0.087 38.406 38.487 0.009 0.000 0.961 16 N HN 0.645 9.076 8.380 0.084 0.000 0.443 17 E N -0.472 119.649 120.200 -0.131 0.000 2.011 17 E HA -0.092 4.075 4.350 -0.305 0.000 0.191 17 E C 0.827 177.256 176.600 -0.286 0.000 0.980 17 E CA 2.162 58.323 56.400 -0.398 0.000 0.814 17 E CB 0.156 29.171 29.700 -1.141 0.000 0.775 17 E HN -0.086 8.183 8.360 -0.059 0.055 0.454 18 C N -4.839 114.379 119.300 -0.137 0.000 2.541 18 C HA 0.320 4.793 4.460 0.022 0.000 0.284 18 C C 0.736 175.774 174.990 0.080 0.000 1.341 18 C CA 0.109 59.169 59.018 0.070 0.000 1.732 18 C CB 1.582 29.508 27.740 0.309 0.000 2.126 18 C HN -0.032 8.159 8.230 -0.064 0.000 0.505 19 G N 0.152 109.024 108.800 0.120 0.000 2.151 19 G HA2 -0.271 3.870 3.960 0.088 0.000 0.140 19 G HA3 -0.271 3.725 3.960 0.059 0.000 0.140 19 G C -0.869 174.086 174.900 0.090 0.000 1.020 19 G CA -0.517 44.638 45.100 0.090 0.000 0.688 19 G HN -0.211 8.190 8.290 0.185 0.000 0.500 20 K N 0.005 120.484 120.400 0.132 0.000 2.318 20 K HA 0.317 4.615 4.320 -0.036 0.000 0.243 20 K C -1.112 175.506 176.600 0.030 0.000 1.047 20 K CA -0.674 55.618 56.287 0.009 0.000 0.937 20 K CB 1.458 33.887 32.500 -0.118 0.000 1.225 20 K HN -0.608 7.776 8.250 0.225 0.000 0.506 21 V N -5.523 114.268 119.914 -0.204 0.000 3.007 21 V HA 0.933 5.402 4.120 0.238 -0.206 0.311 21 V C -1.156 174.717 176.094 -0.367 0.000 1.120 21 V CA -1.876 60.389 62.300 -0.058 0.000 0.980 21 V CB 2.919 34.724 31.823 -0.030 0.000 1.033 21 V HN -0.083 7.870 8.190 -0.394 0.000 0.429 22 F N 0.526 120.516 119.950 0.067 0.000 2.588 22 F HA 0.393 4.936 4.527 0.027 0.000 0.310 22 F C 0.962 176.826 175.800 0.106 0.000 1.082 22 F CA -1.248 56.794 58.000 0.071 0.000 0.929 22 F CB 3.260 42.310 39.000 0.083 0.000 1.254 22 F HN -0.387 8.198 8.300 0.475 0.000 0.455 23 S N 1.147 116.988 115.700 0.235 0.000 2.382 23 S HA -0.263 4.269 4.470 0.105 0.000 0.228 23 S C -0.397 174.345 174.600 0.237 0.000 1.027 23 S CA 2.409 60.706 58.200 0.162 0.000 0.991 23 S CB 0.360 63.622 63.200 0.104 0.000 0.823 23 S HN 0.286 8.718 8.310 0.203 0.000 0.469 24 R N -2.514 118.163 120.500 0.295 0.000 2.807 24 R HA 0.145 4.755 4.340 0.450 0.000 0.276 24 R C 0.301 176.718 176.300 0.194 0.000 0.979 24 R CA -1.491 54.790 56.100 0.302 0.000 0.928 24 R CB 1.754 32.142 30.300 0.147 0.000 1.191 24 R HN -0.564 7.869 8.270 0.289 0.011 0.471 25 N N 2.464 121.060 118.700 -0.174 0.000 2.244 25 N HA -0.265 4.019 4.740 -0.760 0.000 0.183 25 N C 1.183 176.484 175.510 -0.347 0.000 1.016 25 N CA 3.444 56.049 53.050 -0.742 0.000 0.866 25 N CB -0.726 36.973 38.487 -1.314 0.000 0.980 25 N HN 0.468 8.843 8.380 -0.008 0.000 0.430 26 S N -1.081 114.504 115.700 -0.193 0.000 2.442 26 S HA -0.202 4.180 4.470 -0.147 0.000 0.236 26 S C 1.496 176.026 174.600 -0.117 0.000 1.007 26 S CA 2.643 60.766 58.200 -0.128 0.000 0.965 26 S CB -0.593 62.568 63.200 -0.065 0.000 0.773 26 S HN 0.183 8.390 8.310 -0.144 0.016 0.504 27 Q N -1.233 118.503 119.800 -0.107 0.000 2.402 27 Q HA -0.039 4.267 4.340 -0.057 0.000 0.206 27 Q C 0.962 176.702 176.000 -0.432 0.000 0.919 27 Q CA 1.134 56.881 55.803 -0.093 0.000 0.923 27 Q CB 0.685 29.488 28.738 0.107 0.000 1.048 27 Q HN -0.556 7.498 8.270 -0.080 0.168 0.515 28 L N 0.857 121.714 121.223 -0.610 0.000 2.189 28 L HA 0.010 3.054 4.340 -2.159 0.000 0.199 28 L C 1.233 177.827 176.870 -0.460 0.000 1.074 28 L CA 2.387 56.609 54.840 -1.030 0.000 0.783 28 L CB 0.795 42.468 42.059 -0.644 0.000 0.955 28 L HN -0.336 7.484 8.230 -0.376 0.184 0.460 29 S N -0.828 114.692 115.700 -0.300 0.000 2.374 29 S HA -0.495 3.883 4.470 -0.153 0.000 0.227 29 S C 1.764 176.280 174.600 -0.140 0.000 1.037 29 S CA 4.045 62.135 58.200 -0.183 0.000 1.024 29 S CB 0.002 63.104 63.200 -0.164 0.000 0.861 29 S HN 0.251 8.368 8.310 -0.322 0.000 0.456 30 Q N -2.131 117.586 119.800 -0.138 0.000 2.364 30 Q HA -0.209 4.087 4.340 -0.074 0.000 0.207 30 Q C 1.389 177.353 176.000 -0.059 0.000 0.970 30 Q CA 2.179 57.931 55.803 -0.084 0.000 0.888 30 Q CB -0.477 28.224 28.738 -0.061 0.000 0.951 30 Q HN -0.049 8.111 8.270 -0.170 0.008 0.469 31 H N 0.417 119.367 119.070 -0.200 0.000 2.451 31 H HA 0.097 4.593 4.556 -0.101 0.000 0.294 31 H C 1.908 177.182 175.328 -0.090 0.000 1.028 31 H CA 2.054 58.013 56.048 -0.147 0.000 1.349 31 H CB 1.046 30.701 29.762 -0.178 0.000 1.444 31 H HN -0.165 7.832 8.280 -0.134 0.203 0.538 32 Q N -1.034 118.666 119.800 -0.167 0.000 2.443 32 Q HA -0.252 4.193 4.340 0.097 -0.047 0.213 32 Q C 0.996 176.971 176.000 -0.042 0.000 0.982 32 Q CA 2.564 58.343 55.803 -0.040 0.000 0.894 32 Q CB -0.004 28.733 28.738 -0.003 0.000 0.947 32 Q HN 0.283 8.491 8.270 -0.104 0.000 0.480 33 K N -4.059 116.269 120.400 -0.121 0.000 2.356 33 K HA -0.007 4.285 4.320 -0.048 0.000 0.195 33 K C 1.314 177.834 176.600 -0.134 0.000 1.037 33 K CA 1.514 57.748 56.287 -0.089 0.000 1.014 33 K CB 0.033 32.490 32.500 -0.072 0.000 0.815 33 K HN -0.466 7.620 8.250 -0.145 0.077 0.507 34 I N -4.137 116.268 120.570 -0.276 0.000 2.614 34 I HA -0.343 3.723 4.170 -0.174 0.000 0.258 34 I C 1.063 176.993 176.117 -0.311 0.000 1.189 34 I CA 2.424 63.540 61.300 -0.307 0.000 1.462 34 I CB -0.263 37.501 38.000 -0.393 0.000 1.092 34 I HN -0.005 7.804 8.210 -0.362 0.184 0.442 35 H N -1.713 117.265 119.070 -0.153 0.000 2.462 35 H HA -0.104 4.409 4.556 -0.072 0.000 0.292 35 H C 1.784 177.077 175.328 -0.059 0.000 1.049 35 H CA 2.891 58.882 56.048 -0.095 0.000 1.334 35 H CB -0.332 29.371 29.762 -0.098 0.000 1.404 35 H HN 0.031 8.063 8.280 -0.358 0.033 0.544 36 T N -4.429 110.147 114.554 0.036 0.000 2.680 36 T HA -0.386 3.979 4.350 0.024 0.000 0.268 36 T C 1.167 175.872 174.700 0.008 0.000 1.033 36 T CA 1.829 63.937 62.100 0.014 0.000 1.152 36 T CB 0.126 68.989 68.868 -0.009 0.000 0.859 36 T HN -0.730 7.371 8.240 0.006 0.142 0.452 37 G N 2.803 111.600 108.800 -0.005 0.000 2.675 37 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.196 37 G HA3 -0.304 3.660 3.960 0.007 0.000 0.196 37 G C -0.563 174.335 174.900 -0.004 0.000 0.679 37 G CA 0.177 45.275 45.100 -0.004 0.000 0.886 37 G HN -0.418 7.850 8.290 -0.022 0.009 0.320 38 E N 1.964 122.159 120.200 -0.009 0.000 2.731 38 E HA 0.118 4.465 4.350 -0.005 0.000 0.220 38 E C -0.836 175.761 176.600 -0.005 0.000 1.087 38 E CA -1.646 54.750 56.400 -0.007 0.000 1.020 38 E CB -1.873 27.821 29.700 -0.010 0.000 1.339 38 E HN 0.207 8.559 8.360 -0.013 0.000 0.444 39 K N 3.398 123.796 120.400 -0.002 0.000 2.185 39 K HA 0.226 4.545 4.320 -0.002 0.000 0.271 39 K C -1.207 175.392 176.600 -0.001 0.000 1.013 39 K CA -1.515 54.771 56.287 -0.001 0.000 0.943 39 K CB -0.399 32.102 32.500 0.001 0.000 0.998 39 K HN -0.061 8.189 8.250 -0.001 0.000 0.468 40 P HA 0.006 4.425 4.420 -0.002 0.000 0.275 40 P C -1.044 176.256 177.300 -0.000 0.000 1.270 40 P CA -0.562 62.538 63.100 -0.001 0.000 0.791 40 P CB 0.620 32.319 31.700 -0.001 0.000 1.089 41 S N -0.288 115.412 115.700 -0.000 0.000 2.565 41 S HA 0.038 4.508 4.470 0.000 0.000 0.274 41 S C 0.620 175.220 174.600 0.000 0.000 1.309 41 S CA -0.079 58.121 58.200 -0.000 0.000 1.043 41 S CB 0.585 63.785 63.200 -0.000 0.000 0.939 41 S HN -0.018 8.291 8.310 -0.001 0.000 0.504 42 G N 4.419 113.219 108.800 0.001 0.000 2.613 42 G HA2 0.428 4.389 3.960 0.001 0.000 0.218 42 G HA3 0.428 4.389 3.960 0.001 0.000 0.218 42 G C -1.108 173.793 174.900 0.001 0.000 1.508 42 G CA 0.221 45.322 45.100 0.001 0.000 0.788 42 G HN 0.322 8.613 8.290 0.001 0.000 0.603 43 P HA 0.075 4.496 4.420 0.001 0.000 0.226 43 P C -0.788 176.513 177.300 0.001 0.000 1.153 43 P CA 0.176 63.277 63.100 0.001 0.000 0.777 43 P CB 0.252 31.953 31.700 0.001 0.000 0.794 44 S N -0.516 115.184 115.700 0.000 0.000 2.537 44 S HA 0.142 4.612 4.470 0.000 0.000 0.301 44 S C -0.375 174.225 174.600 -0.000 0.000 1.092 44 S CA -1.322 56.878 58.200 0.000 0.000 1.048 44 S CB 1.569 64.769 63.200 0.000 0.000 1.053 44 S HN -0.299 7.957 8.310 0.000 0.054 0.501 45 S N 6.488 122.188 115.700 -0.000 0.000 3.036 45 S HA 0.107 4.577 4.470 -0.000 0.000 0.301 45 S C -0.148 174.452 174.600 -0.001 0.000 1.205 45 S CA 0.156 58.355 58.200 -0.000 0.000 0.999 45 S CB -1.014 62.186 63.200 -0.000 0.000 1.337 45 S HN 0.323 8.633 8.310 -0.000 0.000 0.515 46 G N 0.000 108.800 108.800 -0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.290 8.290 -0.001 0.000 0.925