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 1h59_1_B DATA FIRST_RESID 39 DATA SEQUENCE SALAEGQScG VYTERcAQGL RcLPRQDEEK PLHALLHGRG VcLNE 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.602 174.600 0.004 0.000 1.055 39 S CA 0.000 58.203 58.200 0.004 0.000 1.107 39 S CB 0.000 63.202 63.200 0.003 0.000 0.593 40 A N 1.049 123.870 122.820 0.002 0.000 2.498 40 A HA 0.550 4.870 4.320 -0.000 0.000 0.239 40 A C -0.220 177.365 177.584 0.001 0.000 1.068 40 A CA -0.083 51.954 52.037 0.001 0.000 0.766 40 A CB -0.710 18.290 19.000 -0.001 0.000 1.003 40 A HN 0.641 nan 8.150 nan 0.000 0.497 41 L N 1.538 122.762 121.223 0.001 0.000 2.397 41 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 41 L C 1.033 177.903 176.870 0.001 0.000 1.148 41 L CA 0.619 55.460 54.840 0.002 0.000 0.825 41 L CB 0.383 42.443 42.059 0.002 0.000 1.117 41 L HN 0.844 nan 8.230 nan 0.000 0.456 42 A N 2.564 125.385 122.820 0.002 0.000 2.246 42 A HA 0.354 4.673 4.320 -0.000 0.000 0.291 42 A C 0.143 177.728 177.584 0.001 0.000 1.103 42 A CA -0.549 51.488 52.037 0.001 0.000 0.844 42 A CB 0.125 19.126 19.000 0.002 0.000 1.136 42 A HN 0.718 nan 8.150 nan 0.000 0.500 43 E N -0.618 119.582 120.200 0.000 0.000 2.366 43 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 43 E C 1.062 177.663 176.600 0.002 0.000 1.015 43 E CA 0.978 57.379 56.400 0.000 0.000 0.906 43 E CB -0.000 29.700 29.700 0.000 0.000 0.979 43 E HN 1.370 nan 8.360 nan 0.000 0.443 44 G N 3.524 112.325 108.800 0.002 0.000 2.213 44 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.236 44 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.236 44 G C 0.251 175.154 174.900 0.005 0.000 0.991 44 G CA 0.337 45.439 45.100 0.004 0.000 0.629 44 G HN 0.599 nan 8.290 nan 0.000 0.517 45 Q N 1.066 120.868 119.800 0.005 0.000 2.259 45 Q HA 0.622 4.961 4.340 -0.000 0.000 0.246 45 Q C 0.471 176.476 176.000 0.008 0.000 0.920 45 Q CA -0.156 55.651 55.803 0.007 0.000 0.895 45 Q CB 0.642 29.384 28.738 0.006 0.000 1.220 45 Q HN 0.263 nan 8.270 nan 0.000 0.439 46 S N 1.310 117.017 115.700 0.012 0.000 2.573 46 S HA 0.227 4.697 4.470 -0.000 0.000 0.277 46 S C -0.293 174.315 174.600 0.014 0.000 1.346 46 S CA -0.325 57.884 58.200 0.015 0.000 1.034 46 S CB -0.079 63.134 63.200 0.021 0.000 0.879 46 S HN 0.747 nan 8.310 nan 0.000 0.528 47 c N 0.145 118.753 118.600 0.013 0.000 3.321 47 c HA 1.027 5.597 4.570 -0.000 0.000 0.329 47 c C 0.004 174.095 174.090 0.002 0.000 1.394 47 c CA -0.392 55.940 56.329 0.006 0.000 1.291 47 c CB 0.916 43.423 42.510 -0.005 0.000 1.606 47 c HN 1.011 nan 8.230 nan 0.000 0.463 48 G N -0.175 108.617 108.800 -0.014 0.000 2.600 48 G HA2 0.551 4.510 3.960 -0.000 0.000 0.293 48 G HA3 0.551 4.510 3.960 -0.000 0.000 0.293 48 G C -0.035 174.795 174.900 -0.117 0.000 1.408 48 G CA 0.164 45.239 45.100 -0.041 0.000 0.782 48 G HN 1.248 nan 8.290 nan 0.000 0.482 49 V N -0.408 119.357 119.914 -0.248 0.000 2.392 49 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 49 V C 1.701 177.477 176.094 -0.530 0.000 1.059 49 V CA 1.729 63.741 62.300 -0.481 0.000 1.051 49 V CB -0.731 30.602 31.823 -0.817 0.000 0.658 49 V HN 0.592 nan 8.190 nan 0.000 0.455 50 Y N 0.140 120.420 120.300 -0.035 0.000 2.524 50 Y HA 0.268 4.821 4.550 0.005 0.000 0.266 50 Y C 1.328 177.220 175.900 -0.012 0.000 1.180 50 Y CA -0.198 57.888 58.100 -0.024 0.000 1.244 50 Y CB -0.589 37.856 38.460 -0.025 0.000 1.125 50 Y HN 0.350 nan 8.280 nan 0.000 0.524 51 T N -3.275 111.322 114.554 0.071 0.000 2.893 51 T HA 0.336 4.686 4.350 -0.000 0.000 0.279 51 T C 0.228 174.943 174.700 0.026 0.000 0.991 51 T CA -1.022 61.110 62.100 0.053 0.000 0.950 51 T CB 1.415 70.305 68.868 0.036 0.000 1.223 51 T HN -0.133 nan 8.240 nan 0.000 0.585 52 E N 0.727 120.940 120.200 0.021 0.000 2.422 52 E HA 0.194 4.544 4.350 -0.000 0.000 0.260 52 E C 0.292 176.891 176.600 -0.000 0.000 1.108 52 E CA -0.023 56.383 56.400 0.011 0.000 0.943 52 E CB 0.512 30.219 29.700 0.011 0.000 0.961 52 E HN 0.474 nan 8.360 nan 0.000 0.443 53 R N 0.132 120.629 120.500 -0.005 0.000 2.582 53 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 53 R C 0.030 176.325 176.300 -0.009 0.000 1.078 53 R CA -0.579 55.513 56.100 -0.012 0.000 1.127 53 R CB 0.526 30.818 30.300 -0.014 0.000 1.038 53 R HN 0.461 nan 8.270 nan 0.000 0.500 54 c N 1.520 120.113 118.600 -0.012 0.000 2.705 54 c HA 0.272 4.842 4.570 -0.000 0.000 0.382 54 c C 1.205 175.291 174.090 -0.007 0.000 1.322 54 c CA -0.538 55.786 56.329 -0.008 0.000 2.290 54 c CB 0.213 42.716 42.510 -0.010 0.000 2.650 54 c HN 0.815 nan 8.230 nan 0.000 0.695 55 A N 1.505 124.322 122.820 -0.005 0.000 2.406 55 A HA 0.362 4.681 4.320 -0.000 0.000 0.243 55 A C 0.016 177.597 177.584 -0.005 0.000 1.082 55 A CA -0.184 51.851 52.037 -0.004 0.000 0.786 55 A CB 0.060 19.059 19.000 -0.003 0.000 1.029 55 A HN 0.896 nan 8.150 nan 0.000 0.495 56 Q N 0.007 119.804 119.800 -0.005 0.000 2.304 56 Q HA 0.376 4.715 4.340 -0.000 0.000 0.301 56 Q C 1.221 177.217 176.000 -0.005 0.000 1.063 56 Q CA 1.698 57.498 55.803 -0.006 0.000 0.947 56 Q CB 0.119 28.854 28.738 -0.005 0.000 1.201 56 Q HN 1.753 nan 8.270 nan 0.000 0.389 57 G N 0.851 109.647 108.800 -0.006 0.000 2.195 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 57 G C -0.242 174.654 174.900 -0.006 0.000 0.984 57 G CA -0.019 45.077 45.100 -0.006 0.000 0.633 57 G HN 0.403 nan 8.290 nan 0.000 0.525 58 L N -0.104 121.115 121.223 -0.007 0.000 2.323 58 L HA 0.879 5.219 4.340 -0.000 0.000 0.265 58 L C 0.442 177.306 176.870 -0.010 0.000 1.012 58 L CA -1.393 53.443 54.840 -0.007 0.000 0.820 58 L CB 2.123 44.179 42.059 -0.006 0.000 1.334 58 L HN 0.428 nan 8.230 nan 0.000 0.427 59 R N 0.244 120.738 120.500 -0.011 0.000 2.771 59 R HA 0.557 4.897 4.340 -0.000 0.000 0.274 59 R C -1.383 174.907 176.300 -0.016 0.000 0.987 59 R CA -0.724 55.366 56.100 -0.016 0.000 0.908 59 R CB 1.453 31.742 30.300 -0.017 0.000 1.213 59 R HN 0.562 nan 8.270 nan 0.000 0.468 60 c N 4.055 122.641 118.600 -0.022 0.000 2.442 60 c HA 0.464 5.034 4.570 -0.000 0.000 0.362 60 c C -0.367 173.710 174.090 -0.022 0.000 1.242 60 c CA -0.252 56.064 56.329 -0.022 0.000 1.741 60 c CB -1.041 41.450 42.510 -0.032 0.000 2.378 60 c HN 0.516 nan 8.230 nan 0.000 0.549 61 L N 8.784 129.999 121.223 -0.013 0.000 2.341 61 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 61 L C -1.954 174.915 176.870 -0.002 0.000 1.009 61 L CA -1.776 53.058 54.840 -0.009 0.000 0.819 61 L CB 1.934 43.990 42.059 -0.006 0.000 1.323 61 L HN 0.478 nan 8.230 nan 0.000 0.425 62 P HA 0.289 nan 4.420 nan 0.000 0.278 62 P C -0.794 176.514 177.300 0.014 0.000 1.266 62 P CA -0.783 62.325 63.100 0.013 0.000 0.807 62 P CB 0.890 32.601 31.700 0.019 0.000 1.094 63 R N 1.194 121.705 120.500 0.018 0.000 2.491 63 R HA 0.097 4.436 4.340 -0.000 0.000 0.283 63 R C 1.439 177.748 176.300 0.015 0.000 1.072 63 R CA -0.026 56.083 56.100 0.016 0.000 1.048 63 R CB -0.103 30.208 30.300 0.018 0.000 0.983 63 R HN 0.556 nan 8.270 nan 0.000 0.450 64 Q N 1.122 120.929 119.800 0.012 0.000 2.508 64 Q HA -0.136 4.204 4.340 -0.000 0.000 0.214 64 Q C 0.584 176.591 176.000 0.012 0.000 0.979 64 Q CA 1.267 57.077 55.803 0.011 0.000 0.911 64 Q CB 0.195 28.938 28.738 0.008 0.000 0.969 64 Q HN 0.606 nan 8.270 nan 0.000 0.504 65 D N -0.424 119.983 120.400 0.013 0.000 2.349 65 D HA -0.016 4.623 4.640 -0.000 0.000 0.214 65 D C -0.107 176.203 176.300 0.015 0.000 1.063 65 D CA 0.034 54.041 54.000 0.012 0.000 0.847 65 D CB 0.242 41.048 40.800 0.010 0.000 0.933 65 D HN -0.023 nan 8.370 nan 0.000 0.513 66 E N 1.613 121.826 120.200 0.021 0.000 2.344 66 E HA 0.015 4.365 4.350 -0.000 0.000 0.270 66 E C 1.110 177.726 176.600 0.027 0.000 1.021 66 E CA -0.012 56.406 56.400 0.029 0.000 0.887 66 E CB 1.408 31.133 29.700 0.041 0.000 0.997 66 E HN 0.221 nan 8.360 nan 0.000 0.429 67 E N 1.877 122.091 120.200 0.023 0.000 2.107 67 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 67 E C -0.023 176.593 176.600 0.027 0.000 0.982 67 E CA 1.105 57.514 56.400 0.016 0.000 0.809 67 E CB 0.265 29.966 29.700 0.001 0.000 0.756 67 E HN 0.195 nan 8.360 nan 0.000 0.459 68 K N 0.895 121.323 120.400 0.047 0.000 2.562 68 K HA 0.268 4.587 4.320 -0.000 0.000 0.206 68 K C -2.210 174.468 176.600 0.129 0.000 1.033 68 K CA -1.956 54.388 56.287 0.095 0.000 1.029 68 K CB 1.576 34.121 32.500 0.076 0.000 1.393 68 K HN -0.171 nan 8.250 nan 0.000 0.539 69 P HA -0.132 nan 4.420 nan 0.000 0.215 69 P C 1.314 178.651 177.300 0.061 0.000 1.157 69 P CA 1.003 64.142 63.100 0.064 0.000 0.874 69 P CB 0.298 32.021 31.700 0.039 0.000 0.790 70 L N -1.983 119.277 121.223 0.062 0.000 2.017 70 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 70 L C 2.504 179.345 176.870 -0.049 0.000 1.073 70 L CA 1.690 56.522 54.840 -0.013 0.000 0.745 70 L CB -1.145 40.888 42.059 -0.042 0.000 0.894 70 L HN 0.078 nan 8.230 nan 0.000 0.432 71 H N -0.533 118.555 119.070 0.030 0.000 2.421 71 H HA -0.072 4.483 4.556 -0.002 0.000 0.298 71 H C 2.225 177.636 175.328 0.138 0.000 1.087 71 H CA 1.196 57.290 56.048 0.076 0.000 1.330 71 H CB -0.067 29.788 29.762 0.155 0.000 1.388 71 H HN 0.344 nan 8.280 nan 0.000 0.526 72 A N 0.285 123.229 122.820 0.208 0.000 1.930 72 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 72 A C 2.074 179.713 177.584 0.091 0.000 1.175 72 A CA 1.162 53.297 52.037 0.164 0.000 0.627 72 A CB -0.501 18.561 19.000 0.104 0.000 0.815 72 A HN 0.247 nan 8.150 nan 0.000 0.443 73 L N -0.446 120.788 121.223 0.018 0.000 2.056 73 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 73 L C 2.419 179.234 176.870 -0.092 0.000 1.078 73 L CA 1.341 56.158 54.840 -0.039 0.000 0.749 73 L CB -0.693 41.324 42.059 -0.071 0.000 0.901 73 L HN 0.365 nan 8.230 nan 0.000 0.433 74 L N -1.357 119.770 121.223 -0.161 0.000 2.131 74 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 74 L C 1.596 178.359 176.870 -0.178 0.000 1.092 74 L CA 0.848 55.546 54.840 -0.236 0.000 0.759 74 L CB -0.546 41.292 42.059 -0.368 0.000 0.903 74 L HN 0.386 nan 8.230 nan 0.000 0.435 75 H N -0.105 119.027 119.070 0.103 0.000 2.567 75 H HA 0.201 4.755 4.556 -0.004 0.000 0.294 75 H C 1.371 176.747 175.328 0.080 0.000 1.050 75 H CA 0.602 56.713 56.048 0.105 0.000 1.168 75 H CB -0.012 29.804 29.762 0.089 0.000 1.422 75 H HN 0.367 nan 8.280 nan 0.000 0.562 76 G N 1.893 110.767 108.800 0.123 0.000 2.225 76 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 76 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 76 G C 1.043 175.987 174.900 0.074 0.000 1.024 76 G CA 0.106 45.258 45.100 0.086 0.000 0.784 76 G HN 0.433 nan 8.290 nan 0.000 0.507 77 R N 0.003 120.550 120.500 0.079 0.000 2.466 77 R HA 0.299 4.639 4.340 -0.000 0.000 0.279 77 R C 1.563 177.887 176.300 0.040 0.000 0.976 77 R CA 0.297 56.435 56.100 0.062 0.000 1.081 77 R CB 0.552 30.898 30.300 0.077 0.000 1.215 77 R HN 0.372 nan 8.270 nan 0.000 0.546 78 G N 0.358 109.174 108.800 0.027 0.000 2.557 78 G HA2 0.368 4.328 3.960 -0.000 0.000 0.292 78 G HA3 0.368 4.328 3.960 -0.000 0.000 0.292 78 G C -0.947 173.959 174.900 0.011 0.000 1.237 78 G CA -0.244 44.864 45.100 0.013 0.000 0.978 78 G HN 0.028 nan 8.290 nan 0.000 0.498 79 V N -1.282 118.635 119.914 0.005 0.000 2.888 79 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 79 V C -0.491 175.602 176.094 -0.000 0.000 1.114 79 V CA -0.966 61.336 62.300 0.004 0.000 0.940 79 V CB 1.461 33.288 31.823 0.006 0.000 1.021 79 V HN 0.927 nan 8.190 nan 0.000 0.426 80 c N 7.533 126.133 118.600 -0.001 0.000 2.624 80 c HA 0.546 5.116 4.570 -0.000 0.000 0.397 80 c C 0.353 174.442 174.090 -0.002 0.000 1.331 80 c CA -0.303 56.024 56.329 -0.003 0.000 1.716 80 c CB -1.756 40.753 42.510 -0.003 0.000 2.452 80 c HN 0.722 nan 8.230 nan 0.000 0.586 81 L N 3.165 124.386 121.223 -0.004 0.000 2.250 81 L HA 0.487 4.827 4.340 -0.000 0.000 0.252 81 L C 0.973 177.841 176.870 -0.004 0.000 1.054 81 L CA -0.939 53.899 54.840 -0.003 0.000 0.856 81 L CB 0.781 42.839 42.059 -0.002 0.000 1.443 81 L HN 0.676 nan 8.230 nan 0.000 0.427 82 N N 0.616 119.315 118.700 -0.003 0.000 1.799 82 N HA -0.242 4.497 4.740 -0.000 0.000 0.152 82 N C 0.068 175.575 175.510 -0.005 0.000 0.857 82 N CA 1.033 54.081 53.050 -0.003 0.000 0.887 82 N CB -0.832 37.653 38.487 -0.003 0.000 0.927 82 N HN 0.497 nan 8.380 nan 0.000 1.028 83 E N 0.000 120.197 120.200 -0.005 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 83 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440