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 1ldl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVGDRcERNE FQcQDGKcIS YKWVcDGSAE cQDGSDESQE TcLSVT 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 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 V N 2.580 122.503 119.914 0.014 0.000 3.264 2 V HA 0.002 4.130 4.120 0.013 0.000 0.212 2 V C 0.636 176.735 176.094 0.009 0.000 1.617 2 V CA 0.630 62.938 62.300 0.012 0.000 1.064 2 V CB 0.526 32.356 31.823 0.011 0.000 1.059 2 V HN 0.511 8.708 8.190 0.013 0.000 0.482 3 G N 1.985 110.790 108.800 0.007 0.000 2.608 3 G HA2 0.028 3.991 3.960 0.004 0.000 0.212 3 G HA3 0.028 3.991 3.960 0.004 0.000 0.212 3 G C -0.447 174.456 174.900 0.004 0.000 1.572 3 G CA -0.189 44.913 45.100 0.005 0.000 1.064 3 G HN -0.341 7.954 8.290 0.008 0.000 0.556 4 D N -2.709 117.692 120.400 0.002 0.000 2.559 4 D HA 0.029 4.669 4.640 0.001 0.000 0.234 4 D C -0.145 176.154 176.300 -0.001 0.000 1.226 4 D CA -0.244 53.757 54.000 0.000 0.000 0.830 4 D CB 0.354 41.153 40.800 -0.001 0.000 1.028 4 D HN -0.096 8.275 8.370 0.002 0.000 0.492 5 R N -0.856 119.645 120.500 0.001 0.000 2.856 5 R HA 0.301 4.639 4.340 -0.002 0.000 0.258 5 R C -0.774 175.527 176.300 0.003 0.000 1.066 5 R CA -0.774 55.326 56.100 0.000 0.000 1.045 5 R CB 1.279 31.579 30.300 0.001 0.000 1.178 5 R HN -0.507 7.694 8.270 0.003 0.071 0.499 6 c N 0.321 118.922 118.600 0.002 0.000 2.656 6 c HA 0.263 4.839 4.570 0.010 0.000 0.404 6 c C -0.084 174.013 174.090 0.010 0.000 1.423 6 c CA -1.075 55.258 56.329 0.006 0.000 1.784 6 c CB 0.880 43.390 42.510 -0.000 0.000 2.093 6 c HN 0.160 8.390 8.230 -0.001 0.000 0.492 7 E N 0.448 120.659 120.200 0.017 0.000 2.790 7 E HA 0.160 4.517 4.350 0.011 0.000 0.256 7 E C -0.275 176.331 176.600 0.009 0.000 1.246 7 E CA -0.600 55.809 56.400 0.015 0.000 1.041 7 E CB 0.966 30.680 29.700 0.024 0.000 1.272 7 E HN 0.171 8.545 8.360 0.023 0.000 0.603 8 R N -2.790 117.710 120.500 0.001 0.000 2.175 8 R HA -0.041 4.293 4.340 -0.009 0.000 0.202 8 R C 0.046 176.333 176.300 -0.022 0.000 1.018 8 R CA 1.030 57.123 56.100 -0.012 0.000 1.029 8 R CB 0.884 31.172 30.300 -0.020 0.000 0.959 8 R HN 0.286 8.556 8.270 0.001 0.000 0.480 9 N N 0.688 119.378 118.700 -0.018 0.000 3.228 9 N HA 0.096 4.785 4.740 -0.084 0.000 0.289 9 N C -1.690 173.845 175.510 0.041 0.000 1.419 9 N CA -0.711 52.318 53.050 -0.034 0.000 1.088 9 N CB -0.901 37.556 38.487 -0.050 0.000 1.357 9 N HN 0.088 8.463 8.380 -0.008 0.000 0.504 10 E N -0.360 119.894 120.200 0.090 0.000 2.446 10 E HA 0.665 5.315 4.350 0.200 -0.181 0.269 10 E C -1.978 174.801 176.600 0.299 0.000 0.977 10 E CA -1.895 54.611 56.400 0.176 0.000 0.854 10 E CB 2.750 32.516 29.700 0.109 0.000 1.545 10 E HN -0.694 7.654 8.360 0.060 0.048 0.448 11 F N -0.053 119.970 119.950 0.121 0.000 2.569 11 F HA 0.316 4.920 4.527 0.128 0.000 0.312 11 F C -1.605 174.238 175.800 0.073 0.000 1.109 11 F CA -1.183 56.887 58.000 0.116 0.000 0.919 11 F CB 3.969 43.038 39.000 0.114 0.000 1.211 11 F HN -0.094 8.465 8.300 0.294 -0.083 0.446 12 Q N 8.626 128.054 119.800 -0.621 0.000 2.389 12 Q HA 0.174 4.500 4.340 -0.443 -0.252 0.244 12 Q C -0.441 174.879 176.000 -1.133 0.000 1.056 12 Q CA -0.563 54.860 55.803 -0.633 0.000 0.908 12 Q CB -0.244 28.328 28.738 -0.277 0.000 1.273 12 Q HN 0.207 8.323 8.270 -0.257 0.000 0.471 13 c N 6.430 124.414 118.600 -1.025 0.000 2.820 13 c HA -0.269 3.767 4.570 -0.890 0.000 0.359 13 c C 0.831 174.760 174.090 -0.268 0.000 1.357 13 c CA 1.499 57.439 56.329 -0.648 0.000 2.197 13 c CB 1.374 43.767 42.510 -0.195 0.000 2.569 13 c HN 0.098 7.902 8.230 -0.710 0.000 0.753 14 Q N 0.561 120.325 119.800 -0.060 0.000 2.364 14 Q HA -0.293 4.034 4.340 -0.021 0.000 0.207 14 Q C 0.529 176.510 176.000 -0.032 0.000 0.970 14 Q CA 2.547 58.341 55.803 -0.015 0.000 0.888 14 Q CB 0.059 28.821 28.738 0.040 0.000 0.951 14 Q HN 0.628 8.918 8.270 0.032 0.000 0.469 15 D N -2.073 118.302 120.400 -0.041 0.000 2.120 15 D HA -0.105 4.524 4.640 -0.018 0.000 0.202 15 D C 0.321 176.592 176.300 -0.047 0.000 0.972 15 D CA 0.730 54.711 54.000 -0.032 0.000 0.837 15 D CB 0.120 40.907 40.800 -0.021 0.000 0.989 15 D HN -0.053 8.246 8.370 -0.048 0.042 0.469 16 G N -4.091 104.662 108.800 -0.078 0.000 2.223 16 G HA2 -0.313 3.590 3.960 -0.096 0.000 0.200 16 G HA3 -0.313 3.615 3.960 -0.054 0.000 0.200 16 G C -1.437 173.417 174.900 -0.077 0.000 1.061 16 G CA -0.321 44.733 45.100 -0.078 0.000 0.790 16 G HN -0.115 8.113 8.290 -0.104 0.000 0.498 17 K N -1.693 118.648 120.400 -0.099 0.000 2.346 17 K HA 0.418 4.707 4.320 -0.051 0.000 0.238 17 K C -1.693 174.847 176.600 -0.101 0.000 1.039 17 K CA -2.145 54.100 56.287 -0.070 0.000 0.861 17 K CB 3.833 36.312 32.500 -0.034 0.000 1.278 17 K HN -0.507 7.682 8.250 -0.132 -0.019 0.460 18 c N -2.111 116.462 118.600 -0.045 0.000 2.411 18 c HA 1.070 5.827 4.570 -0.087 -0.240 0.330 18 c C -0.125 173.998 174.090 0.055 0.000 1.224 18 c CA -3.643 52.672 56.329 -0.023 0.000 1.770 18 c CB 0.225 42.737 42.510 0.002 0.000 2.297 18 c HN 0.278 8.497 8.230 -0.018 0.000 0.507 19 I N -1.590 119.053 120.570 0.122 0.000 3.174 19 I HA 0.385 4.680 4.170 0.209 0.000 0.313 19 I C -1.668 174.578 176.117 0.214 0.000 1.155 19 I CA -2.034 59.400 61.300 0.223 0.000 0.977 19 I CB 3.458 41.642 38.000 0.307 0.000 1.248 19 I HN -0.195 8.165 8.210 0.118 -0.080 0.453 20 S N -0.166 115.652 115.700 0.198 0.000 2.549 20 S HA -0.035 4.434 4.470 -0.002 0.000 0.283 20 S C 1.195 175.700 174.600 -0.158 0.000 1.320 20 S CA 0.747 58.893 58.200 -0.091 0.000 1.058 20 S CB 0.114 63.043 63.200 -0.452 0.000 0.882 20 S HN 0.065 8.619 8.310 0.406 0.000 0.498 21 Y N 6.974 127.150 120.300 -0.207 0.000 2.384 21 Y HA -0.404 4.111 4.550 -0.059 0.000 0.289 21 Y C 1.612 177.335 175.900 -0.295 0.000 1.152 21 Y CA 3.926 61.928 58.100 -0.165 0.000 1.258 21 Y CB 0.195 38.580 38.460 -0.126 0.000 0.979 21 Y HN -0.130 8.191 8.280 0.069 0.000 0.549 22 K N -2.426 117.638 120.400 -0.560 0.000 2.103 22 K HA -0.233 3.825 4.320 -0.437 0.000 0.204 22 K C 0.652 176.983 176.600 -0.448 0.000 1.052 22 K CA 2.598 58.453 56.287 -0.720 0.000 0.945 22 K CB -0.621 31.085 32.500 -1.323 0.000 0.722 22 K HN 0.166 7.983 8.250 -0.640 0.049 0.443 23 W N -4.231 117.038 121.300 -0.051 0.000 3.180 23 W HA -0.058 4.869 4.660 -0.052 -0.299 0.254 23 W C -0.772 175.686 176.519 -0.102 0.000 1.318 23 W CA -1.170 56.147 57.345 -0.048 0.000 1.608 23 W CB 0.011 29.477 29.460 0.010 0.000 1.124 23 W HN -0.671 6.826 8.180 -0.982 0.093 0.694 24 V N -0.482 119.356 119.914 -0.127 0.000 2.607 24 V HA -0.039 3.938 4.120 -0.238 0.000 0.289 24 V C -0.097 175.777 176.094 -0.367 0.000 1.053 24 V CA 0.150 62.233 62.300 -0.362 0.000 0.996 24 V CB 0.734 32.119 31.823 -0.729 0.000 0.995 24 V HN -0.665 7.159 8.190 -0.279 0.199 0.476 25 c N 3.367 121.767 118.600 -0.334 0.000 3.200 25 c HA -0.347 4.228 4.570 -0.163 -0.103 0.263 25 c C -0.176 173.831 174.090 -0.139 0.000 1.345 25 c CA -0.311 55.884 56.329 -0.223 0.000 2.274 25 c CB -3.001 39.350 42.510 -0.265 0.000 1.459 25 c HN 0.309 8.315 8.230 -0.374 0.000 0.501 26 D N 2.974 123.333 120.400 -0.069 0.000 2.394 26 D HA -0.004 4.614 4.640 -0.037 0.000 0.226 26 D C 1.169 177.462 176.300 -0.013 0.000 0.990 26 D CA 0.242 54.230 54.000 -0.020 0.000 0.902 26 D CB 0.844 41.675 40.800 0.052 0.000 1.038 26 D HN 0.155 8.495 8.370 -0.050 0.000 0.499 27 G N -1.975 106.818 108.800 -0.012 0.000 2.237 27 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.153 27 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.153 27 G C -0.277 174.622 174.900 -0.002 0.000 1.039 27 G CA -0.018 45.076 45.100 -0.010 0.000 0.719 27 G HN 0.035 8.317 8.290 -0.013 0.000 0.491 28 S N -0.411 115.291 115.700 0.003 0.000 2.885 28 S HA -0.029 4.439 4.470 -0.004 0.000 0.238 28 S C -0.702 173.898 174.600 -0.001 0.000 0.766 28 S CA 0.044 58.243 58.200 -0.002 0.000 1.089 28 S CB 0.326 63.522 63.200 -0.007 0.000 1.396 28 S HN -0.195 8.119 8.310 0.007 0.000 0.509 29 A N 0.230 123.056 122.820 0.011 0.000 2.203 29 A HA -0.263 4.218 4.320 0.036 -0.140 0.279 29 A C -0.550 177.044 177.584 0.017 0.000 1.396 29 A CA 1.079 53.129 52.037 0.021 0.000 0.747 29 A CB -1.859 17.148 19.000 0.012 0.000 1.151 29 A HN 0.203 8.359 8.150 0.011 0.000 0.345 30 E N -2.523 117.699 120.200 0.037 0.000 3.167 30 E HA 0.095 4.425 4.350 -0.032 0.000 0.210 30 E C -0.865 175.797 176.600 0.103 0.000 1.004 30 E CA -1.288 55.120 56.400 0.014 0.000 1.256 30 E CB -0.300 29.381 29.700 -0.031 0.000 1.193 30 E HN -0.383 8.287 8.360 0.057 -0.276 0.448 31 c N 0.810 119.486 118.600 0.126 0.000 2.305 31 c HA 0.015 4.758 4.570 0.288 0.000 0.361 31 c C 0.803 174.975 174.090 0.136 0.000 1.312 31 c CA -0.515 55.935 56.329 0.201 0.000 1.705 31 c CB -2.199 40.447 42.510 0.227 0.000 1.882 31 c HN -0.156 8.005 8.230 0.094 0.125 0.587 32 Q N 0.189 120.038 119.800 0.082 0.000 2.461 32 Q HA -0.377 3.966 4.340 0.005 0.000 0.264 32 Q C -1.939 174.081 176.000 0.033 0.000 1.085 32 Q CA 1.429 57.259 55.803 0.045 0.000 1.006 32 Q CB -0.725 28.061 28.738 0.080 0.000 1.437 32 Q HN 0.392 8.587 8.270 0.052 0.106 0.514 33 D N -4.693 115.727 120.400 0.034 0.000 2.034 33 D HA -0.003 4.645 4.640 0.014 0.000 0.239 33 D C -1.471 174.845 176.300 0.027 0.000 1.437 33 D CA 0.780 54.795 54.000 0.025 0.000 1.115 33 D CB 1.260 42.075 40.800 0.025 0.000 2.733 33 D HN -0.244 8.114 8.370 0.041 0.037 0.258 34 G N 0.638 109.467 108.800 0.047 0.000 2.465 34 G HA2 -0.144 3.843 3.960 0.045 0.000 0.230 34 G HA3 -0.144 3.834 3.960 0.030 0.000 0.230 34 G C -0.789 174.147 174.900 0.061 0.000 1.324 34 G CA 0.185 45.312 45.100 0.045 0.000 0.878 34 G HN -0.104 8.225 8.290 0.066 0.000 0.497 35 S N -2.160 113.599 115.700 0.099 0.000 2.976 35 S HA 0.023 4.547 4.470 0.090 0.000 0.252 35 S C -0.090 174.640 174.600 0.217 0.000 0.940 35 S CA -0.224 58.049 58.200 0.121 0.000 1.283 35 S CB 1.113 64.370 63.200 0.096 0.000 1.194 35 S HN -0.350 8.034 8.310 0.123 0.000 0.662 36 D N 1.314 121.850 120.400 0.227 0.000 2.349 36 D HA -0.185 4.715 4.640 0.433 0.000 0.224 36 D C 0.912 177.213 176.300 0.003 0.000 1.029 36 D CA 0.675 54.798 54.000 0.206 0.000 0.879 36 D CB -0.836 40.052 40.800 0.146 0.000 0.906 36 D HN 0.135 8.609 8.370 0.174 0.000 0.528 37 E N -1.489 118.733 120.200 0.037 0.000 2.482 37 E HA -0.138 4.192 4.350 -0.032 0.000 0.196 37 E C -0.190 176.405 176.600 -0.007 0.000 1.047 37 E CA 0.832 57.230 56.400 -0.003 0.000 0.869 37 E CB -0.702 29.005 29.700 0.013 0.000 0.836 37 E HN -0.016 8.309 8.360 0.073 0.079 0.520 38 S N 1.368 117.085 115.700 0.027 0.000 2.643 38 S HA -0.202 4.288 4.470 0.033 0.000 0.329 38 S C 0.919 175.508 174.600 -0.018 0.000 1.193 38 S CA 1.044 59.265 58.200 0.035 0.000 1.293 38 S CB -0.063 63.203 63.200 0.111 0.000 1.205 38 S HN -0.765 7.531 8.310 0.073 0.059 0.550 39 Q N 7.468 127.255 119.800 -0.021 0.000 2.084 39 Q HA -0.297 4.003 4.340 -0.067 0.000 0.202 39 Q C 1.353 177.340 176.000 -0.021 0.000 0.978 39 Q CA 3.054 58.835 55.803 -0.037 0.000 0.844 39 Q CB 0.017 28.741 28.738 -0.024 0.000 0.898 39 Q HN 0.199 8.465 8.270 -0.008 0.000 0.426 40 E N -3.678 116.524 120.200 0.004 0.000 2.273 40 E HA -0.208 4.150 4.350 0.012 0.000 0.198 40 E C 1.158 177.776 176.600 0.030 0.000 1.002 40 E CA 2.278 58.689 56.400 0.018 0.000 0.828 40 E CB -0.467 29.250 29.700 0.030 0.000 0.747 40 E HN 0.332 8.697 8.360 0.009 0.000 0.491 41 T N -1.534 113.039 114.554 0.032 0.000 2.976 41 T HA -0.035 4.376 4.350 0.101 0.000 0.257 41 T C 0.298 174.985 174.700 -0.022 0.000 1.051 41 T CA 2.176 64.315 62.100 0.065 0.000 1.141 41 T CB 0.854 69.834 68.868 0.187 0.000 0.881 41 T HN -0.413 7.680 8.240 0.020 0.160 0.461 42 c N -1.958 116.578 118.600 -0.106 0.000 2.742 42 c HA -0.036 4.468 4.570 -0.111 0.000 0.284 42 c C 0.430 174.482 174.090 -0.063 0.000 1.481 42 c CA 0.040 56.287 56.329 -0.136 0.000 1.809 42 c CB 0.543 42.899 42.510 -0.257 0.000 1.991 42 c HN -0.671 7.403 8.230 -0.104 0.094 0.660 43 L N -2.521 118.665 121.223 -0.063 0.000 3.676 43 L HA -0.476 3.842 4.340 -0.036 0.000 0.053 43 L C -0.064 176.790 176.870 -0.028 0.000 4.206 43 L CA 2.110 56.930 54.840 -0.034 0.000 0.845 43 L CB -0.519 41.531 42.059 -0.015 0.000 3.418 43 L HN 0.027 8.157 8.230 -0.081 0.052 0.773 44 S N -0.551 115.142 115.700 -0.011 0.000 2.480 44 S HA 0.121 4.587 4.470 -0.008 0.000 0.286 44 S C -0.666 173.942 174.600 0.013 0.000 1.180 44 S CA 0.167 58.366 58.200 -0.002 0.000 1.075 44 S CB 0.624 63.826 63.200 0.004 0.000 0.996 44 S HN -0.146 8.161 8.310 -0.004 0.000 0.487 45 V N 4.688 124.611 119.914 0.015 0.000 4.397 45 V HA 0.116 4.284 4.120 0.081 0.000 0.158 45 V C -1.033 175.086 176.094 0.042 0.000 1.309 45 V CA -0.074 62.258 62.300 0.052 0.000 1.184 45 V CB 1.061 32.911 31.823 0.045 0.000 1.330 45 V HN 0.324 8.516 8.190 0.004 0.000 0.607 46 T N 0.000 114.567 114.554 0.022 0.000 3.816 46 T HA 0.000 4.354 4.350 0.007 0.000 0.228 46 T CA 0.000 62.109 62.100 0.015 0.000 1.349 46 T CB 0.000 68.874 68.868 0.010 0.000 0.612 46 T HN 0.000 8.245 8.240 0.008 0.000 0.658