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 1epg_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcQTRDLRWW DATA SEQUENCE ELR 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 N HA 0.000 4.601 4.740 -0.231 0.000 0.220 1 N C 0.000 175.436 175.510 -0.124 0.000 1.280 1 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 1 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 2 S N -0.651 114.992 115.700 -0.094 0.000 2.769 2 S HA -0.451 3.947 4.470 -0.120 0.000 0.264 2 S C -1.546 173.045 174.600 -0.015 0.000 1.288 2 S CA 1.363 59.515 58.200 -0.079 0.000 1.378 2 S CB -0.347 62.825 63.200 -0.047 0.000 1.702 2 S HN 0.402 8.750 8.310 -0.085 -0.089 0.656 3 Y N 0.173 120.421 120.300 -0.087 0.000 2.720 3 Y HA -0.319 4.236 4.550 0.007 0.000 0.112 3 Y C -2.239 173.685 175.900 0.040 0.000 1.788 3 Y CA 0.080 58.172 58.100 -0.014 0.000 1.228 3 Y CB -0.454 38.007 38.460 0.002 0.000 1.862 3 Y HN -0.455 7.588 8.280 -0.177 0.131 0.292 4 P HA -0.115 4.372 4.420 0.111 0.000 0.264 4 P C -0.372 177.033 177.300 0.174 0.000 1.236 4 P CA 0.324 63.501 63.100 0.129 0.000 0.811 4 P CB -0.353 31.388 31.700 0.069 0.000 0.840 5 G N 3.221 112.128 108.800 0.178 0.000 2.278 5 G HA2 -0.177 3.844 3.960 0.102 0.000 0.265 5 G HA3 -0.177 3.877 3.960 0.156 0.000 0.265 5 G C -2.928 172.087 174.900 0.191 0.000 1.329 5 G CA -0.432 44.761 45.100 0.154 0.000 1.017 5 G HN -0.301 8.094 8.290 0.176 0.000 0.472 6 c N -3.314 115.366 118.600 0.134 0.000 3.284 6 c HA 0.535 5.205 4.570 0.167 0.000 0.338 6 c C -2.722 171.396 174.090 0.045 0.000 1.237 6 c CA -2.666 53.718 56.329 0.091 0.000 1.276 6 c CB 1.083 43.564 42.510 -0.048 0.000 1.601 6 c HN -0.017 8.277 8.230 0.106 0.000 0.494 7 P HA -0.134 4.214 4.420 -0.120 0.000 0.257 7 P C 0.063 177.344 177.300 -0.032 0.000 1.153 7 P CA 0.389 63.406 63.100 -0.139 0.000 0.762 7 P CB 0.117 31.563 31.700 -0.423 0.000 0.743 8 S N 5.877 121.552 115.700 -0.041 0.000 2.423 8 S HA -0.342 4.146 4.470 0.030 0.000 0.238 8 S C 0.930 175.496 174.600 -0.056 0.000 1.028 8 S CA 2.377 60.567 58.200 -0.016 0.000 1.000 8 S CB -0.157 63.027 63.200 -0.027 0.000 0.797 8 S HN 0.347 8.625 8.310 -0.054 0.000 0.487 9 S N -0.682 114.918 115.700 -0.166 0.000 2.461 9 S HA -0.225 4.133 4.470 -0.186 0.000 0.246 9 S C 0.035 174.463 174.600 -0.287 0.000 1.007 9 S CA 2.330 60.370 58.200 -0.267 0.000 0.976 9 S CB 0.133 63.079 63.200 -0.424 0.000 0.763 9 S HN -0.153 8.004 8.310 -0.185 0.041 0.508 10 Y N -1.013 119.205 120.300 -0.138 0.000 2.201 10 Y HA -0.165 4.331 4.550 -0.089 0.000 0.274 10 Y C 0.327 176.221 175.900 -0.011 0.000 1.085 10 Y CA 1.768 59.825 58.100 -0.073 0.000 1.079 10 Y CB 0.632 39.064 38.460 -0.046 0.000 1.017 10 Y HN -0.088 7.979 8.280 -0.030 0.195 0.480 11 D N -2.507 118.012 120.400 0.197 0.000 2.844 11 D HA -0.357 4.335 4.640 0.087 0.000 0.227 11 D C -0.492 175.865 176.300 0.094 0.000 1.169 11 D CA 1.587 55.648 54.000 0.102 0.000 0.680 11 D CB -0.496 40.336 40.800 0.053 0.000 1.062 11 D HN 0.227 8.734 8.370 0.228 0.000 0.421 12 G N -4.715 104.172 108.800 0.146 0.000 4.300 12 G HA2 -0.140 3.864 3.960 0.073 0.000 0.230 12 G HA3 -0.140 3.873 3.960 0.087 0.000 0.230 12 G C -2.120 172.897 174.900 0.196 0.000 3.208 12 G CA 0.005 45.174 45.100 0.116 0.000 0.792 12 G HN -0.095 8.274 8.290 0.227 0.058 0.307 13 Y N -1.855 118.484 120.300 0.065 0.000 2.723 13 Y HA 0.231 4.821 4.550 0.066 0.000 0.272 13 Y C -1.620 174.283 175.900 0.006 0.000 1.142 13 Y CA -1.100 57.045 58.100 0.074 0.000 1.217 13 Y CB 0.741 39.334 38.460 0.221 0.000 1.391 13 Y HN -0.431 7.993 8.280 0.240 0.000 0.479 14 c N 1.354 119.714 118.600 -0.400 0.000 2.651 14 c HA 0.010 4.064 4.570 -0.861 0.000 0.410 14 c C 0.077 173.994 174.090 -0.288 0.000 1.372 14 c CA 1.126 57.129 56.329 -0.544 0.000 1.707 14 c CB -1.638 40.637 42.510 -0.392 0.000 2.501 14 c HN -0.159 7.984 8.230 -0.144 0.000 0.598 15 L N 7.387 128.445 121.223 -0.275 0.000 2.360 15 L HA 0.133 4.399 4.340 -0.123 0.000 0.271 15 L C -1.250 175.492 176.870 -0.212 0.000 1.057 15 L CA -0.205 54.536 54.840 -0.166 0.000 0.803 15 L CB 2.416 44.416 42.059 -0.099 0.000 1.207 15 L HN 0.288 8.313 8.230 -0.342 0.000 0.445 16 N N 0.982 119.580 118.700 -0.169 0.000 2.585 16 N HA -0.271 4.377 4.740 -0.152 0.000 0.304 16 N C 0.118 175.087 175.510 -0.901 0.000 1.325 16 N CA 0.936 53.810 53.050 -0.292 0.000 0.678 16 N CB -0.481 38.026 38.487 0.032 0.000 1.015 16 N HN 0.278 8.600 8.380 -0.096 0.000 0.518 17 G N -2.851 105.520 108.800 -0.716 0.000 2.441 17 G HA2 -0.361 3.405 3.960 -0.323 0.000 0.298 17 G HA3 -0.361 3.010 3.960 -0.982 0.000 0.298 17 G C -0.183 174.358 174.900 -0.599 0.000 0.949 17 G CA 0.619 45.300 45.100 -0.698 0.000 1.072 17 G HN 0.118 8.185 8.290 -0.371 0.000 0.512 18 G N -2.135 106.419 108.800 -0.411 0.000 2.393 18 G HA2 0.126 3.895 3.960 -0.319 0.000 0.311 18 G HA3 0.126 3.888 3.960 -0.330 0.000 0.311 18 G C -0.828 173.932 174.900 -0.233 0.000 1.067 18 G CA -1.494 43.413 45.100 -0.322 0.000 1.000 18 G HN -0.477 7.598 8.290 -0.355 0.001 0.422 19 V N 5.592 125.396 119.914 -0.183 0.000 2.439 19 V HA 0.108 4.167 4.120 -0.101 0.000 0.271 19 V C -0.728 175.303 176.094 -0.106 0.000 1.040 19 V CA -1.165 61.066 62.300 -0.115 0.000 1.002 19 V CB -0.603 31.172 31.823 -0.079 0.000 1.000 19 V HN -0.256 7.820 8.190 -0.189 0.000 0.477 20 c N 7.030 125.574 118.600 -0.093 0.000 2.464 20 c HA 0.301 4.933 4.570 -0.103 -0.124 0.370 20 c C -0.399 173.694 174.090 0.004 0.000 1.267 20 c CA -2.149 54.130 56.329 -0.083 0.000 1.781 20 c CB -1.389 41.045 42.510 -0.126 0.000 2.431 20 c HN 0.511 8.691 8.230 -0.083 0.000 0.556 21 M N 5.758 125.380 119.600 0.037 0.000 2.444 21 M HA 0.276 4.815 4.480 0.099 0.000 0.319 21 M C -1.209 175.218 176.300 0.211 0.000 1.183 21 M CA -0.324 55.035 55.300 0.097 0.000 1.032 21 M CB 2.952 35.587 32.600 0.058 0.000 1.569 21 M HN 0.536 8.837 8.290 0.019 0.000 0.468 22 H N 2.751 121.876 119.070 0.091 0.000 3.108 22 H HA 0.307 5.023 4.556 0.041 -0.135 0.301 22 H C -1.733 173.611 175.328 0.026 0.000 1.139 22 H CA -1.653 54.456 56.048 0.101 0.000 1.552 22 H CB 2.534 32.450 29.762 0.256 0.000 1.663 22 H HN 0.293 8.694 8.280 0.202 0.000 0.517 23 I N 5.712 126.322 120.570 0.067 0.000 2.406 23 I HA -0.084 4.032 4.170 -0.089 0.000 0.293 23 I C 0.078 176.091 176.117 -0.173 0.000 1.101 23 I CA -0.344 60.913 61.300 -0.072 0.000 1.334 23 I CB -0.839 37.139 38.000 -0.037 0.000 1.421 23 I HN 0.107 8.370 8.210 0.088 0.000 0.513 24 E N 7.603 127.624 120.200 -0.298 0.000 2.130 24 E HA -0.461 3.802 4.350 -0.335 -0.114 0.196 24 E C 0.223 176.785 176.600 -0.064 0.000 0.998 24 E CA 2.632 58.899 56.400 -0.221 0.000 0.806 24 E CB -0.099 29.540 29.700 -0.102 0.000 0.738 24 E HN 0.140 8.341 8.360 -0.264 0.000 0.459 25 S N -0.747 114.920 115.700 -0.055 0.000 2.492 25 S HA -0.218 4.242 4.470 -0.017 0.000 0.234 25 S C 1.347 175.936 174.600 -0.019 0.000 1.050 25 S CA 2.360 60.544 58.200 -0.027 0.000 1.203 25 S CB -0.158 63.025 63.200 -0.028 0.000 1.161 25 S HN -0.107 8.145 8.310 -0.070 0.016 0.417 26 L N -1.023 120.182 121.223 -0.030 0.000 2.610 26 L HA -0.135 4.194 4.340 -0.019 0.000 0.232 26 L C -0.766 176.073 176.870 -0.050 0.000 1.149 26 L CA 0.119 54.938 54.840 -0.034 0.000 0.872 26 L CB 0.019 42.052 42.059 -0.043 0.000 0.992 26 L HN -0.539 7.669 8.230 -0.037 0.000 0.447 27 D N -4.357 116.030 120.400 -0.023 0.000 3.018 27 D HA -0.428 4.478 4.640 0.376 -0.041 0.224 27 D C -0.068 175.969 176.300 -0.440 0.000 1.185 27 D CA 1.725 55.751 54.000 0.044 0.000 0.858 27 D CB -0.592 40.265 40.800 0.096 0.000 1.112 27 D HN -0.261 7.958 8.370 -0.019 0.139 0.415 28 S N -3.016 112.427 115.700 -0.428 0.000 2.596 28 S HA -0.057 4.107 4.470 -0.510 0.000 0.262 28 S C -1.253 172.600 174.600 -1.245 0.000 1.218 28 S CA 0.675 58.511 58.200 -0.607 0.000 0.998 28 S CB 1.198 64.276 63.200 -0.203 0.000 1.060 28 S HN -0.469 7.642 8.310 -0.212 0.073 0.552 29 Y N -3.843 116.507 120.300 0.084 0.000 2.581 29 Y HA 0.560 5.296 4.550 0.065 -0.147 0.337 29 Y C -0.111 175.829 175.900 0.067 0.000 1.108 29 Y CA -1.120 57.019 58.100 0.066 0.000 1.033 29 Y CB 4.088 42.617 38.460 0.116 0.000 1.318 29 Y HN -0.076 8.149 8.280 -0.091 0.000 0.459 30 T N 2.068 116.736 114.554 0.190 0.000 3.087 30 T HA 0.258 4.742 4.350 0.224 0.000 0.351 30 T C -2.375 172.380 174.700 0.092 0.000 1.520 30 T CA -0.313 61.880 62.100 0.154 0.000 1.111 30 T CB 1.524 70.445 68.868 0.087 0.000 1.353 30 T HN 0.370 8.721 8.240 0.185 0.000 0.481 31 c N 7.003 125.640 118.600 0.063 0.000 2.265 31 c HA 0.401 5.056 4.570 -0.125 -0.160 0.332 31 c C -0.448 173.585 174.090 -0.095 0.000 1.248 31 c CA -0.694 55.563 56.329 -0.118 0.000 1.727 31 c CB 0.072 42.341 42.510 -0.402 0.000 2.348 31 c HN 0.627 8.944 8.230 0.145 0.000 0.519 32 N N 7.046 125.693 118.700 -0.088 0.000 2.469 32 N HA 0.190 4.897 4.740 -0.056 0.000 0.239 32 N C -0.354 175.091 175.510 -0.110 0.000 1.053 32 N CA -0.512 52.493 53.050 -0.074 0.000 0.937 32 N CB 0.700 39.155 38.487 -0.053 0.000 1.163 32 N HN 0.470 8.703 8.380 -0.088 0.094 0.509 33 c N 5.536 124.075 118.600 -0.101 0.000 2.438 33 c HA -0.042 4.421 4.570 -0.179 0.000 0.227 33 c C -0.100 173.933 174.090 -0.096 0.000 2.654 33 c CA 0.184 56.449 56.329 -0.106 0.000 1.700 33 c CB 0.099 42.587 42.510 -0.035 0.000 1.874 33 c HN 0.327 8.510 8.230 -0.079 0.000 0.533 34 V N -4.268 115.625 119.914 -0.036 0.000 3.129 34 V HA 0.241 4.275 4.120 -0.143 0.000 0.310 34 V C 0.117 176.101 176.094 -0.184 0.000 1.593 34 V CA -1.616 60.598 62.300 -0.144 0.000 0.995 34 V CB 2.049 33.675 31.823 -0.328 0.000 1.033 34 V HN -0.364 7.864 8.190 0.063 0.000 0.482 35 I N 2.003 122.386 120.570 -0.312 0.000 2.872 35 I HA -0.196 3.883 4.170 -0.152 0.000 0.278 35 I C -1.068 174.865 176.117 -0.306 0.000 1.005 35 I CA 0.424 61.586 61.300 -0.231 0.000 2.196 35 I CB -1.984 35.941 38.000 -0.125 0.000 1.438 35 I HN 0.316 8.281 8.210 -0.407 0.000 0.935 36 G N 1.215 109.790 108.800 -0.375 0.000 3.136 36 G HA2 -0.120 3.653 3.960 -0.311 0.000 0.221 36 G HA3 -0.120 3.546 3.960 -0.630 -0.084 0.221 36 G C -2.181 172.350 174.900 -0.616 0.000 0.961 36 G CA 0.172 44.966 45.100 -0.510 0.000 0.983 36 G HN 0.137 8.185 8.290 -0.254 0.090 0.648 37 Y N -0.863 119.371 120.300 -0.110 0.000 2.330 37 Y HA 0.592 5.334 4.550 -0.011 -0.198 0.324 37 Y C -1.525 174.330 175.900 -0.075 0.000 1.093 37 Y CA -1.942 56.112 58.100 -0.078 0.000 1.103 37 Y CB 1.951 40.322 38.460 -0.147 0.000 1.183 37 Y HN -0.475 7.748 8.280 -0.096 0.000 0.433 38 S N 1.197 116.964 115.700 0.113 0.000 2.815 38 S HA 0.253 4.740 4.470 0.029 0.000 0.296 38 S C -1.159 173.466 174.600 0.041 0.000 1.224 38 S CA -0.948 57.279 58.200 0.046 0.000 0.938 38 S CB 2.595 65.809 63.200 0.023 0.000 1.285 38 S HN -0.080 8.273 8.310 0.142 0.043 0.549 39 G N 0.118 108.935 108.800 0.028 0.000 2.482 39 G HA2 -0.366 3.611 3.960 0.028 0.000 0.214 39 G HA3 -0.366 3.616 3.960 0.036 0.000 0.214 39 G C -1.074 173.842 174.900 0.028 0.000 1.271 39 G CA -0.026 45.092 45.100 0.030 0.000 0.944 39 G HN 0.088 8.391 8.290 0.022 0.000 0.568 40 D N 3.010 123.429 120.400 0.033 0.000 2.225 40 D HA -0.233 4.435 4.640 0.045 0.000 0.229 40 D C 1.254 177.578 176.300 0.039 0.000 1.096 40 D CA 2.714 56.740 54.000 0.043 0.000 0.964 40 D CB -0.010 40.821 40.800 0.052 0.000 1.336 40 D HN 0.244 8.634 8.370 0.034 0.000 0.511 41 R N -0.963 119.553 120.500 0.027 0.000 2.051 41 R HA -0.121 4.228 4.340 0.015 0.000 0.225 41 R C -0.805 175.452 176.300 -0.072 0.000 1.155 41 R CA 1.912 57.992 56.100 -0.033 0.000 0.945 41 R CB 0.500 30.713 30.300 -0.145 0.000 0.840 41 R HN 0.078 8.367 8.270 0.033 0.000 0.432 42 c N -4.473 114.087 118.600 -0.066 0.000 3.884 42 c HA 0.232 4.803 4.570 0.001 -0.001 0.367 42 c C -0.318 173.780 174.090 0.013 0.000 2.861 42 c CA -0.711 55.597 56.329 -0.035 0.000 1.539 42 c CB -1.649 40.795 42.510 -0.111 0.000 2.744 42 c HN 0.012 8.209 8.230 -0.056 0.000 0.399 43 Q N -1.533 118.279 119.800 0.020 0.000 2.491 43 Q HA -0.175 4.189 4.340 0.041 0.000 0.214 43 Q C -0.201 175.851 176.000 0.086 0.000 0.970 43 Q CA 1.503 57.334 55.803 0.047 0.000 0.960 43 Q CB -0.914 27.846 28.738 0.037 0.000 0.996 43 Q HN -0.070 8.206 8.270 0.010 0.000 0.524 44 T N 4.097 118.716 114.554 0.108 0.000 3.400 44 T HA 0.190 4.602 4.350 0.103 0.000 0.364 44 T C -1.386 173.424 174.700 0.184 0.000 1.636 44 T CA -0.187 61.984 62.100 0.118 0.000 1.211 44 T CB -1.135 67.779 68.868 0.077 0.000 1.180 44 T HN 0.233 8.338 8.240 0.100 0.196 0.730 45 R N 6.369 127.012 120.500 0.239 0.000 2.870 45 R HA 0.239 5.028 4.340 0.344 -0.243 0.254 45 R C -0.832 175.668 176.300 0.333 0.000 1.392 45 R CA -0.568 55.742 56.100 0.350 0.000 1.322 45 R CB -0.306 30.229 30.300 0.392 0.000 1.205 45 R HN -0.499 7.889 8.270 0.197 0.000 0.597 46 D N 3.003 123.537 120.400 0.223 0.000 2.478 46 D HA 0.089 4.887 4.640 0.264 0.000 0.263 46 D C 0.174 176.605 176.300 0.217 0.000 1.153 46 D CA -0.790 53.338 54.000 0.214 0.000 1.038 46 D CB 2.427 43.270 40.800 0.071 0.000 1.120 46 D HN -0.513 7.896 8.370 0.110 0.027 0.564 47 L N 0.794 122.099 121.223 0.137 0.000 2.597 47 L HA -0.178 4.021 4.340 -0.236 0.000 0.261 47 L C -0.265 176.342 176.870 -0.439 0.000 1.389 47 L CA 2.114 56.876 54.840 -0.130 0.000 1.203 47 L CB -1.749 40.321 42.059 0.019 0.000 1.401 47 L HN 0.268 8.585 8.230 0.145 0.000 0.443 48 R N 2.062 122.077 120.500 -0.807 0.000 4.185 48 R HA 0.119 4.201 4.340 -0.431 0.000 0.103 48 R C 0.918 176.826 176.300 -0.653 0.000 1.154 48 R CA -0.493 55.265 56.100 -0.571 0.000 0.855 48 R CB -0.364 29.740 30.300 -0.325 0.000 0.964 48 R HN 0.218 7.715 8.270 -1.229 0.035 0.384 49 W N 3.024 123.836 121.300 -0.813 0.000 2.154 49 W HA -0.379 4.089 4.660 -0.394 -0.045 0.325 49 W C 0.915 177.113 176.519 -0.534 0.000 1.256 49 W CA 2.381 59.353 57.345 -0.622 0.000 1.092 49 W CB -0.670 28.370 29.460 -0.699 0.000 1.090 49 W HN -0.594 7.318 8.180 -0.446 0.000 0.494 50 W N -3.414 117.828 121.300 -0.097 0.000 2.337 50 W HA -0.451 3.608 4.660 -1.002 0.000 0.272 50 W C 0.280 176.648 176.519 -0.250 0.000 1.203 50 W CA 0.207 57.264 57.345 -0.479 0.000 1.165 50 W CB -1.083 28.264 29.460 -0.188 0.000 1.133 50 W HN -0.143 7.885 8.180 -0.252 0.000 0.571 51 E N -2.778 117.135 120.200 -0.479 0.000 3.668 51 E HA -0.491 3.601 4.350 -0.430 0.000 0.379 51 E C -0.765 175.923 176.600 0.145 0.000 1.449 51 E CA 2.423 58.670 56.400 -0.255 0.000 1.618 51 E CB -0.861 28.738 29.700 -0.167 0.000 1.529 51 E HN -0.189 7.368 8.360 -1.035 0.183 0.352 52 L N -1.686 119.613 121.223 0.126 0.000 3.729 52 L HA 0.081 4.557 4.340 0.226 0.000 0.263 52 L C -2.034 174.864 176.870 0.046 0.000 0.992 52 L CA 0.687 55.617 54.840 0.151 0.000 1.118 52 L CB 1.499 43.642 42.059 0.140 0.000 1.885 52 L HN -0.032 8.211 8.230 0.021 0.000 0.531 53 R N 0.000 120.519 120.500 0.032 0.000 0.000 53 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 53 R CA 0.000 56.099 56.100 -0.003 0.000 0.000 53 R CB 0.000 30.286 30.300 -0.023 0.000 0.000 53 R HN 0.000 8.299 8.270 0.048 0.000 0.000