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 1p4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGSGSGSNV IDTDFIDEEV LMSLVIEMGL DRIKELPELW LGQNEFDFMT DATA SEQUENCE DF 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.317 118.016 115.700 -0.001 0.000 2.386 2 S HA 0.039 4.508 4.470 -0.002 0.000 0.152 2 S C 0.819 175.418 174.600 -0.002 0.000 1.511 2 S CA -0.105 58.094 58.200 -0.001 0.000 1.246 2 S CB 1.297 64.496 63.200 -0.001 0.000 1.338 2 S HN 0.210 8.519 8.310 -0.001 0.000 0.409 3 G N 2.607 111.406 108.800 -0.002 0.000 2.683 3 G HA2 0.107 4.066 3.960 -0.002 0.000 0.260 3 G HA3 0.107 4.065 3.960 -0.003 0.000 0.260 3 G C -1.129 173.770 174.900 -0.003 0.000 1.238 3 G CA -0.333 44.765 45.100 -0.003 0.000 0.934 3 G HN -0.068 8.220 8.290 -0.003 0.000 0.534 4 S N -1.459 114.239 115.700 -0.003 0.000 2.602 4 S HA 0.012 4.479 4.470 -0.006 0.000 0.301 4 S C -0.202 174.396 174.600 -0.005 0.000 1.091 4 S CA -0.320 57.877 58.200 -0.004 0.000 0.895 4 S CB 1.302 64.500 63.200 -0.003 0.000 1.090 4 S HN -0.205 8.103 8.310 -0.003 0.000 0.449 5 G N 2.202 110.998 108.800 -0.007 0.000 2.651 5 G HA2 0.258 4.214 3.960 -0.007 0.000 0.207 5 G HA3 0.258 4.212 3.960 -0.012 0.000 0.207 5 G C -0.292 174.603 174.900 -0.009 0.000 1.131 5 G CA 0.111 45.205 45.100 -0.009 0.000 0.816 5 G HN 0.661 8.946 8.290 -0.009 0.000 0.534 6 S N -0.682 115.012 115.700 -0.009 0.000 2.537 6 S HA 0.151 4.617 4.470 -0.006 0.000 0.270 6 S C 0.157 174.752 174.600 -0.008 0.000 1.142 6 S CA -0.922 57.273 58.200 -0.009 0.000 0.870 6 S CB 2.216 65.408 63.200 -0.014 0.000 1.112 6 S HN -0.549 7.755 8.310 -0.010 0.000 0.466 7 G N 0.768 109.565 108.800 -0.006 0.000 2.756 7 G HA2 0.186 4.143 3.960 -0.005 0.000 0.203 7 G HA3 0.186 4.144 3.960 -0.003 0.000 0.203 7 G C -0.615 174.281 174.900 -0.007 0.000 2.015 7 G CA -0.288 44.809 45.100 -0.005 0.000 0.835 7 G HN 0.061 8.348 8.290 -0.004 0.000 0.648 8 S N 0.315 116.012 115.700 -0.006 0.000 2.397 8 S HA 0.112 4.578 4.470 -0.007 0.000 0.190 8 S C -1.569 173.026 174.600 -0.007 0.000 1.100 8 S CA 0.442 58.639 58.200 -0.006 0.000 1.150 8 S CB 0.552 63.748 63.200 -0.006 0.000 1.302 8 S HN -0.319 7.988 8.310 -0.005 0.000 0.417 9 N N 4.148 122.844 118.700 -0.007 0.000 2.708 9 N HA -0.162 4.574 4.740 -0.007 0.000 0.255 9 N C -0.150 175.353 175.510 -0.012 0.000 1.046 9 N CA 0.221 53.266 53.050 -0.008 0.000 0.715 9 N CB -0.380 38.102 38.487 -0.009 0.000 0.895 9 N HN 0.157 8.533 8.380 -0.006 0.000 0.545 10 V N -0.297 119.612 119.914 -0.008 0.000 2.255 10 V HA -0.318 3.797 4.120 -0.009 0.000 0.247 10 V C 0.735 176.819 176.094 -0.017 0.000 1.051 10 V CA 1.911 64.207 62.300 -0.007 0.000 1.018 10 V CB 0.426 32.251 31.823 0.004 0.000 0.641 10 V HN -0.148 8.039 8.190 -0.005 0.000 0.445 11 I N -3.430 117.132 120.570 -0.013 0.000 8.648 11 I HA -0.386 3.778 4.170 -0.009 0.000 0.126 11 I C -1.396 174.703 176.117 -0.030 0.000 1.756 11 I CA 0.608 61.893 61.300 -0.024 0.000 2.176 11 I CB 0.524 38.496 38.000 -0.047 0.000 3.684 11 I HN -0.580 7.627 8.210 -0.005 0.000 0.210 12 D N 5.693 126.079 120.400 -0.023 0.000 2.889 12 D HA 0.210 4.906 4.640 0.093 0.000 0.243 12 D C -0.852 175.216 176.300 -0.385 0.000 1.270 12 D CA 0.825 54.839 54.000 0.023 0.000 0.838 12 D CB -0.092 40.830 40.800 0.202 0.000 1.040 12 D HN 0.091 8.453 8.370 -0.014 0.000 0.480 13 T N -2.298 111.967 114.554 -0.482 0.000 3.231 13 T HA 0.146 3.804 4.350 -1.154 0.000 0.292 13 T C -0.356 173.999 174.700 -0.574 0.000 1.001 13 T CA -0.015 61.674 62.100 -0.685 0.000 0.920 13 T CB 0.216 68.890 68.868 -0.325 0.000 1.140 13 T HN -0.716 7.264 8.240 -0.275 0.094 0.525 14 D N 0.983 121.114 120.400 -0.448 0.000 2.355 14 D HA -0.026 4.517 4.640 -0.161 0.000 0.218 14 D C 1.049 177.282 176.300 -0.112 0.000 1.004 14 D CA 1.430 55.314 54.000 -0.193 0.000 0.880 14 D CB 0.454 41.218 40.800 -0.060 0.000 0.911 14 D HN 0.309 8.426 8.370 -0.422 0.000 0.528 15 F N -3.901 116.051 119.950 0.003 0.000 2.717 15 F HA 0.282 4.810 4.527 0.003 0.000 0.297 15 F C -0.080 175.722 175.800 0.003 0.000 1.113 15 F CA -0.930 57.072 58.000 0.003 0.000 1.319 15 F CB -0.068 38.934 39.000 0.003 0.000 1.097 15 F HN -0.480 7.110 8.300 -1.059 0.075 0.595 16 I N 0.764 121.183 120.570 -0.252 0.000 2.882 16 I HA -0.047 4.248 4.170 0.209 0.000 0.286 16 I C -0.495 175.613 176.117 -0.015 0.000 1.139 16 I CA -0.161 61.111 61.300 -0.047 0.000 1.379 16 I CB 0.943 38.809 38.000 -0.224 0.000 1.410 16 I HN -0.624 6.952 8.210 -0.871 0.111 0.594 17 D N 4.748 125.163 120.400 0.026 0.000 2.193 17 D HA 0.257 4.902 4.640 0.008 0.000 0.244 17 D C 0.449 176.747 176.300 -0.003 0.000 1.064 17 D CA -0.907 53.102 54.000 0.015 0.000 0.845 17 D CB 0.966 41.785 40.800 0.031 0.000 1.148 17 D HN 0.039 8.442 8.370 0.054 0.000 0.464 18 E N 4.877 125.070 120.200 -0.011 0.000 2.409 18 E HA -0.308 4.029 4.350 -0.021 0.000 0.198 18 E C 0.425 177.022 176.600 -0.006 0.000 1.024 18 E CA 2.209 58.601 56.400 -0.014 0.000 0.861 18 E CB -0.526 29.165 29.700 -0.015 0.000 0.788 18 E HN 0.562 8.916 8.360 -0.009 0.000 0.521 19 E N -2.121 118.080 120.200 0.001 0.000 2.190 19 E HA -0.108 4.242 4.350 0.001 0.000 0.191 19 E C 1.498 178.102 176.600 0.007 0.000 0.978 19 E CA 1.829 58.231 56.400 0.004 0.000 0.839 19 E CB 0.221 29.925 29.700 0.007 0.000 0.787 19 E HN -0.629 7.837 8.360 0.004 -0.103 0.473 20 V N 0.747 120.668 119.914 0.012 0.000 2.237 20 V HA -0.391 3.739 4.120 0.016 0.000 0.245 20 V C 2.222 178.322 176.094 0.011 0.000 1.046 20 V CA 3.519 65.829 62.300 0.016 0.000 1.007 20 V CB -0.424 31.416 31.823 0.029 0.000 0.638 20 V HN -0.639 7.465 8.190 0.013 0.094 0.445 21 L N -3.161 118.066 121.223 0.006 0.000 2.187 21 L HA -0.301 4.043 4.340 0.006 0.000 0.213 21 L C 1.805 178.674 176.870 -0.001 0.000 1.100 21 L CA 3.242 58.083 54.840 0.001 0.000 0.765 21 L CB -0.878 41.176 42.059 -0.008 0.000 0.904 21 L HN -0.795 7.438 8.230 0.004 0.000 0.437 22 M N -0.296 119.303 119.600 -0.002 0.000 2.065 22 M HA -0.412 4.066 4.480 -0.005 0.000 0.259 22 M C 1.941 178.241 176.300 -0.000 0.000 1.069 22 M CA 2.397 57.695 55.300 -0.002 0.000 1.110 22 M CB -0.860 31.739 32.600 -0.002 0.000 1.328 22 M HN -0.592 7.564 8.290 -0.001 0.133 0.405 23 S N -0.626 115.075 115.700 0.002 0.000 2.399 23 S HA -0.256 4.215 4.470 0.002 0.000 0.231 23 S C 2.346 176.947 174.600 0.002 0.000 1.022 23 S CA 2.978 61.180 58.200 0.003 0.000 0.983 23 S CB -0.427 62.776 63.200 0.005 0.000 0.803 23 S HN -0.583 7.729 8.310 0.004 0.000 0.480 24 L N 0.060 121.285 121.223 0.003 0.000 2.217 24 L HA -0.241 4.101 4.340 0.004 0.000 0.211 24 L C 2.027 178.897 176.870 -0.000 0.000 1.107 24 L CA 2.694 57.536 54.840 0.003 0.000 0.783 24 L CB -0.393 41.670 42.059 0.006 0.000 0.919 24 L HN -0.601 7.525 8.230 0.004 0.107 0.442 25 V N 0.777 120.690 119.914 -0.002 0.000 2.358 25 V HA -0.417 3.700 4.120 -0.006 0.000 0.246 25 V C 1.843 177.934 176.094 -0.005 0.000 1.047 25 V CA 4.514 66.811 62.300 -0.005 0.000 1.035 25 V CB -0.377 31.443 31.823 -0.006 0.000 0.658 25 V HN 0.017 8.055 8.190 -0.001 0.151 0.452 26 I N -0.454 120.114 120.570 -0.003 0.000 2.353 26 I HA -0.227 4.178 4.170 -0.004 -0.237 0.248 26 I C 2.445 178.560 176.117 -0.003 0.000 1.119 26 I CA 2.755 64.053 61.300 -0.003 0.000 1.417 26 I CB 0.065 38.064 38.000 -0.002 0.000 1.078 26 I HN -0.507 7.702 8.210 -0.002 0.000 0.421 27 E N -0.981 119.218 120.200 -0.002 0.000 2.077 27 E HA -0.298 4.051 4.350 -0.002 0.000 0.193 27 E C 1.551 178.149 176.600 -0.003 0.000 0.989 27 E CA 2.686 59.085 56.400 -0.002 0.000 0.800 27 E CB 0.002 29.702 29.700 -0.000 0.000 0.746 27 E HN -0.566 7.793 8.360 -0.001 0.000 0.452 28 M N -3.882 115.715 119.600 -0.004 0.000 2.325 28 M HA -0.034 4.442 4.480 -0.006 0.000 0.265 28 M C 0.590 176.885 176.300 -0.007 0.000 1.094 28 M CA 1.278 56.575 55.300 -0.006 0.000 1.161 28 M CB 1.913 34.509 32.600 -0.006 0.000 1.358 28 M HN -0.487 7.801 8.290 -0.004 0.000 0.446 29 G N -3.028 105.767 108.800 -0.007 0.000 2.245 29 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.130 29 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.130 29 G C -0.036 174.859 174.900 -0.010 0.000 1.040 29 G CA -0.348 44.748 45.100 -0.008 0.000 0.713 29 G HN -0.133 8.046 8.290 -0.006 0.107 0.488 30 L N -1.990 119.227 121.223 -0.010 0.000 2.341 30 L HA 0.010 4.342 4.340 -0.014 0.000 0.214 30 L C 0.082 176.945 176.870 -0.011 0.000 1.115 30 L CA 1.292 56.125 54.840 -0.012 0.000 0.820 30 L CB -0.286 41.767 42.059 -0.012 0.000 0.944 30 L HN 0.448 8.556 8.230 -0.008 0.117 0.452 31 D N -2.061 118.333 120.400 -0.009 0.000 2.349 31 D HA -0.038 4.597 4.640 -0.009 0.000 0.214 31 D C -0.006 176.290 176.300 -0.008 0.000 1.063 31 D CA 0.628 54.623 54.000 -0.008 0.000 0.847 31 D CB -0.213 40.583 40.800 -0.007 0.000 0.933 31 D HN -0.314 8.016 8.370 -0.008 0.035 0.513 32 R N -1.494 119.001 120.500 -0.008 0.000 2.727 32 R HA 0.198 4.534 4.340 -0.006 0.000 0.410 32 R C -0.785 175.510 176.300 -0.008 0.000 1.101 32 R CA -0.668 55.427 56.100 -0.007 0.000 1.045 32 R CB -0.591 29.705 30.300 -0.006 0.000 1.380 32 R HN -0.727 7.467 8.270 -0.009 0.071 0.587 33 I N 0.789 121.353 120.570 -0.010 0.000 2.365 33 I HA 0.057 4.220 4.170 -0.011 0.000 0.291 33 I C 0.068 176.179 176.117 -0.010 0.000 1.004 33 I CA 0.069 61.362 61.300 -0.012 0.000 1.311 33 I CB 0.679 38.670 38.000 -0.015 0.000 1.401 33 I HN -0.213 7.990 8.210 -0.010 0.000 0.491 34 K N 6.047 126.441 120.400 -0.009 0.000 2.276 34 K HA -0.006 4.311 4.320 -0.006 0.000 0.198 34 K C 0.053 176.649 176.600 -0.007 0.000 1.052 34 K CA 0.810 57.093 56.287 -0.007 0.000 0.984 34 K CB 0.846 33.343 32.500 -0.005 0.000 0.836 34 K HN 0.452 8.696 8.250 -0.010 0.000 0.490 35 E N 0.748 120.942 120.200 -0.010 0.000 2.255 35 E HA 0.067 4.412 4.350 -0.008 0.000 0.256 35 E C -1.595 174.995 176.600 -0.018 0.000 0.887 35 E CA -0.716 55.678 56.400 -0.010 0.000 0.782 35 E CB 1.199 30.894 29.700 -0.007 0.000 1.214 35 E HN -0.456 7.897 8.360 -0.011 0.000 0.417 36 L N 7.147 128.357 121.223 -0.022 0.000 2.342 36 L HA 0.207 4.525 4.340 -0.037 0.000 0.285 36 L C -1.020 175.822 176.870 -0.047 0.000 1.095 36 L CA -3.381 51.437 54.840 -0.036 0.000 0.843 36 L CB -0.177 41.860 42.059 -0.038 0.000 1.201 36 L HN 0.167 8.387 8.230 -0.017 0.000 0.445 37 P HA 0.013 4.405 4.420 -0.046 0.000 0.271 37 P C -1.057 176.168 177.300 -0.124 0.000 1.238 37 P CA -0.701 62.358 63.100 -0.068 0.000 0.794 37 P CB 0.879 32.541 31.700 -0.063 0.000 0.959 38 E N -0.523 119.591 120.200 -0.142 0.000 2.301 38 E HA 0.054 4.188 4.350 -0.361 0.000 0.275 38 E C -0.486 175.839 176.600 -0.459 0.000 1.030 38 E CA -0.453 55.763 56.400 -0.308 0.000 0.852 38 E CB 0.705 30.315 29.700 -0.150 0.000 1.060 38 E HN 0.111 8.420 8.360 -0.084 0.000 0.401 39 L N 4.521 125.234 121.223 -0.850 0.000 2.337 39 L HA 0.242 4.376 4.340 -0.343 0.000 0.269 39 L C -0.919 175.466 176.870 -0.808 0.000 1.018 39 L CA -0.763 53.696 54.840 -0.636 0.000 0.876 39 L CB -0.684 41.121 42.059 -0.423 0.000 1.236 39 L HN 0.224 7.754 8.230 -1.167 0.000 0.436 40 W N 2.417 123.741 121.300 0.041 0.000 2.915 40 W HA 0.229 4.915 4.660 0.043 0.000 0.337 40 W C -0.753 175.796 176.519 0.049 0.000 1.102 40 W CA -1.654 55.715 57.345 0.040 0.000 1.224 40 W CB 2.130 31.607 29.460 0.028 0.000 1.416 40 W HN -0.129 8.004 8.180 -0.078 0.000 0.503 41 L N 1.538 122.960 121.223 0.332 0.000 3.131 41 L HA -0.258 4.203 4.340 0.200 0.000 0.307 41 L C 1.105 178.077 176.870 0.170 0.000 1.045 41 L CA 0.476 55.441 54.840 0.208 0.000 1.162 41 L CB -1.135 41.017 42.059 0.155 0.000 1.596 41 L HN 0.387 8.853 8.230 0.393 0.000 0.411 42 G N 2.205 111.096 108.800 0.152 0.000 2.726 42 G HA2 -0.130 3.895 3.960 0.109 0.000 0.221 42 G HA3 -0.130 3.886 3.960 0.094 0.000 0.221 42 G C -0.016 174.936 174.900 0.087 0.000 1.327 42 G CA -0.161 45.004 45.100 0.109 0.000 0.884 42 G HN 0.131 8.516 8.290 0.159 0.000 0.581 43 Q N -0.211 119.635 119.800 0.078 0.000 2.700 43 Q HA -0.091 4.273 4.340 0.039 0.000 0.232 43 Q C 0.031 176.089 176.000 0.096 0.000 1.110 43 Q CA 0.284 56.124 55.803 0.061 0.000 1.026 43 Q CB 0.996 29.746 28.738 0.019 0.000 1.311 43 Q HN -0.048 8.267 8.270 0.075 0.000 0.583 44 N N -1.576 117.172 118.700 0.080 0.000 2.294 44 N HA 0.007 4.810 4.740 0.105 0.000 0.186 44 N C 1.682 177.263 175.510 0.118 0.000 1.107 44 N CA 1.223 54.328 53.050 0.093 0.000 0.884 44 N CB 0.557 39.081 38.487 0.061 0.000 1.030 44 N HN 0.180 8.592 8.380 0.053 0.000 0.482 45 E N -0.279 119.989 120.200 0.115 0.000 2.502 45 E HA 0.028 4.438 4.350 0.100 0.000 0.194 45 E C -0.024 176.767 176.600 0.318 0.000 1.062 45 E CA 0.774 57.254 56.400 0.134 0.000 0.867 45 E CB 0.104 29.838 29.700 0.058 0.000 0.888 45 E HN 0.145 8.554 8.360 0.082 0.000 0.510 46 F N -1.757 118.219 119.950 0.042 0.000 2.735 46 F HA 0.317 4.877 4.527 0.055 0.000 0.308 46 F C -0.588 175.291 175.800 0.131 0.000 1.112 46 F CA -2.086 55.956 58.000 0.070 0.000 1.235 46 F CB 0.304 39.335 39.000 0.052 0.000 1.027 46 F HN -0.455 7.956 8.300 0.311 0.075 0.528 47 D N 2.282 122.841 120.400 0.265 0.000 2.351 47 D HA -0.277 4.467 4.640 0.174 0.000 0.216 47 D C 1.713 178.146 176.300 0.221 0.000 0.968 47 D CA 2.958 57.083 54.000 0.208 0.000 0.899 47 D CB -0.236 40.669 40.800 0.176 0.000 0.907 47 D HN -0.387 8.075 8.370 0.257 0.062 0.514 48 F N -3.109 116.829 119.950 -0.020 0.000 2.494 48 F HA -0.222 4.294 4.527 -0.019 0.000 0.298 48 F C 0.865 176.621 175.800 -0.073 0.000 1.106 48 F CA 1.572 59.538 58.000 -0.056 0.000 1.452 48 F CB -0.210 38.730 39.000 -0.100 0.000 1.085 48 F HN -0.299 8.143 8.300 0.369 0.079 0.569 49 M N -2.906 116.727 119.600 0.055 0.000 2.633 49 M HA -0.053 4.419 4.480 -0.014 0.000 0.226 49 M C 0.720 177.049 176.300 0.047 0.000 1.137 49 M CA 1.080 56.388 55.300 0.013 0.000 1.020 49 M CB -0.844 31.760 32.600 0.006 0.000 1.675 49 M HN -0.503 7.762 8.290 0.081 0.074 0.500 50 T N -0.760 113.820 114.554 0.042 0.000 2.639 50 T HA -0.290 4.121 4.350 0.102 0.000 0.261 50 T C 0.964 175.722 174.700 0.096 0.000 1.053 50 T CA 1.925 64.070 62.100 0.075 0.000 1.158 50 T CB 0.165 69.062 68.868 0.050 0.000 0.863 50 T HN -0.491 7.659 8.240 0.024 0.105 0.413 51 D N -1.701 118.716 120.400 0.030 0.000 3.079 51 D HA -0.336 4.280 4.640 -0.040 0.000 0.214 51 D C -0.736 175.591 176.300 0.045 0.000 1.145 51 D CA 1.305 55.311 54.000 0.010 0.000 0.958 51 D CB -1.077 39.727 40.800 0.008 0.000 1.117 51 D HN 0.121 8.472 8.370 -0.031 0.000 0.416 52 F N 0.000 119.920 119.950 -0.051 0.000 2.286 52 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 52 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 52 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 52 F HN 0.000 8.361 8.300 0.231 0.078 0.574