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 3dnl_1_A DATA FIRST_RESID 90 DATA SEQUENCE TENFNMWKND MVEQMHEDII SLWDQSLKPC VKLTP 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.714 174.700 0.024 0.000 1.109 90 T CA 0.000 62.110 62.100 0.016 0.000 1.349 90 T CB 0.000 68.876 68.868 0.013 0.000 0.612 91 E N 1.234 121.450 120.200 0.026 0.000 2.513 91 E HA -0.151 4.199 4.350 0.000 0.000 0.156 91 E C -0.891 175.741 176.600 0.053 0.000 1.740 91 E CA 0.859 57.282 56.400 0.037 0.000 0.646 91 E CB -1.381 28.338 29.700 0.032 0.000 1.080 91 E HN 0.556 nan 8.360 nan 0.000 0.345 92 N N 1.285 120.022 118.700 0.062 0.000 2.653 92 N HA 0.640 5.380 4.740 0.000 0.000 0.294 92 N C -1.120 174.480 175.510 0.149 0.000 1.305 92 N CA -0.588 52.517 53.050 0.091 0.000 0.827 92 N CB 0.677 39.199 38.487 0.058 0.000 1.415 92 N HN 0.164 nan 8.380 nan 0.000 0.546 93 F N 0.792 120.746 119.950 0.007 0.000 2.508 93 F HA 0.512 5.039 4.527 0.000 0.000 0.325 93 F C -0.981 174.825 175.800 0.010 0.000 1.090 93 F CA -0.396 57.610 58.000 0.011 0.000 0.945 93 F CB 1.042 40.050 39.000 0.013 0.000 1.156 93 F HN 0.435 nan 8.300 nan 0.000 0.463 94 N N 4.637 122.697 118.700 -1.067 0.000 2.571 94 N HA 0.831 5.571 4.740 0.000 0.000 0.273 94 N C -1.294 173.582 175.510 -1.057 0.000 1.340 94 N CA -0.604 51.965 53.050 -0.801 0.000 0.789 94 N CB 2.158 40.423 38.487 -0.370 0.000 1.514 94 N HN 0.751 nan 8.380 nan 0.000 0.499 95 M N -2.342 116.954 119.600 -0.507 0.000 3.493 95 M HA 0.424 4.904 4.480 0.000 0.000 0.300 95 M C -1.678 174.591 176.300 -0.052 0.000 1.288 95 M CA -0.669 54.503 55.300 -0.213 0.000 0.867 95 M CB 1.319 33.886 32.600 -0.055 0.000 1.735 95 M HN 0.477 nan 8.290 nan 0.000 0.518 96 W N 2.124 123.388 121.300 -0.059 0.000 2.888 96 W HA 0.273 4.933 4.660 0.000 0.000 0.412 96 W C 0.934 177.439 176.519 -0.024 0.000 0.916 96 W CA 0.475 57.798 57.345 -0.036 0.000 2.070 96 W CB -0.159 29.291 29.460 -0.017 0.000 0.838 96 W HN 0.684 nan 8.180 nan 0.000 0.717 97 K N 0.936 121.375 120.400 0.066 0.000 2.758 97 K HA 0.248 4.568 4.320 0.000 0.000 0.247 97 K C 0.573 177.164 176.600 -0.015 0.000 1.155 97 K CA 1.281 57.601 56.287 0.054 0.000 1.011 97 K CB -0.175 32.367 32.500 0.070 0.000 1.633 97 K HN 0.228 nan 8.250 nan 0.000 0.438 98 N N -2.509 116.168 118.700 -0.038 0.000 3.667 98 N HA 0.269 5.009 4.740 0.000 0.000 0.347 98 N C -0.724 174.748 175.510 -0.063 0.000 1.550 98 N CA 0.074 53.091 53.050 -0.054 0.000 0.731 98 N CB 1.355 39.828 38.487 -0.025 0.000 2.741 98 N HN 0.217 nan 8.380 nan 0.000 0.555 99 D N -2.839 117.535 120.400 -0.043 0.000 1.829 99 D HA -0.032 4.608 4.640 0.000 0.000 0.456 99 D C -0.567 175.718 176.300 -0.026 0.000 0.360 99 D CA 0.284 54.262 54.000 -0.038 0.000 0.843 99 D CB -0.402 40.365 40.800 -0.054 0.000 2.417 99 D HN 0.401 nan 8.370 nan 0.000 0.559 100 M N 1.050 120.630 119.600 -0.033 0.000 2.313 100 M HA 0.310 4.790 4.480 0.000 0.000 0.400 100 M C 1.144 177.433 176.300 -0.018 0.000 0.989 100 M CA 0.184 55.473 55.300 -0.018 0.000 0.977 100 M CB 1.038 33.628 32.600 -0.016 0.000 1.808 100 M HN 0.130 nan 8.290 nan 0.000 0.613 101 V N 0.763 120.654 119.914 -0.040 0.000 2.233 101 V HA -0.242 3.878 4.120 0.000 0.000 0.247 101 V C 2.144 178.228 176.094 -0.016 0.000 1.050 101 V CA 2.115 64.383 62.300 -0.053 0.000 1.010 101 V CB -0.459 31.309 31.823 -0.091 0.000 0.637 101 V HN 0.349 nan 8.190 nan 0.000 0.444 102 E N -0.643 119.554 120.200 -0.004 0.000 2.106 102 E HA -0.152 4.198 4.350 0.000 0.000 0.192 102 E C 2.272 178.910 176.600 0.063 0.000 0.984 102 E CA 0.768 57.189 56.400 0.035 0.000 0.806 102 E CB -0.312 29.402 29.700 0.024 0.000 0.750 102 E HN 0.438 nan 8.360 nan 0.000 0.458 103 Q N -0.091 119.730 119.800 0.035 0.000 1.967 103 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 103 Q C 2.264 178.289 176.000 0.041 0.000 0.985 103 Q CA 1.451 57.272 55.803 0.031 0.000 0.839 103 Q CB -0.462 28.285 28.738 0.015 0.000 0.906 103 Q HN 0.346 nan 8.270 nan 0.000 0.423 104 M N -0.391 119.232 119.600 0.038 0.000 2.088 104 M HA -0.309 4.171 4.480 0.000 0.000 0.256 104 M C 2.145 178.489 176.300 0.073 0.000 1.071 104 M CA 2.286 57.612 55.300 0.043 0.000 1.097 104 M CB -0.450 32.168 32.600 0.031 0.000 1.315 104 M HN 0.325 nan 8.290 nan 0.000 0.406 105 H N 0.489 119.540 119.070 -0.031 0.000 2.325 105 H HA -0.199 4.357 4.556 0.000 0.000 0.293 105 H C 1.811 177.117 175.328 -0.037 0.000 1.106 105 H CA 2.408 58.429 56.048 -0.045 0.000 1.247 105 H CB -0.120 29.615 29.762 -0.046 0.000 1.359 105 H HN 0.428 nan 8.280 nan 0.000 0.488 106 E N -0.014 120.195 120.200 0.015 0.000 2.208 106 E HA -0.111 4.239 4.350 0.000 0.000 0.193 106 E C 1.863 178.443 176.600 -0.033 0.000 0.988 106 E CA 0.714 57.088 56.400 -0.044 0.000 0.828 106 E CB -0.062 29.639 29.700 0.001 0.000 0.763 106 E HN 0.655 nan 8.360 nan 0.000 0.478 107 D N 0.450 120.848 120.400 -0.004 0.000 2.103 107 D HA -0.090 4.550 4.640 0.000 0.000 0.199 107 D C 1.918 178.231 176.300 0.022 0.000 0.978 107 D CA 0.552 54.559 54.000 0.012 0.000 0.829 107 D CB 0.232 41.045 40.800 0.023 0.000 0.981 107 D HN 0.108 nan 8.370 nan 0.000 0.464 108 I N 1.585 122.161 120.570 0.011 0.000 2.226 108 I HA -0.193 3.977 4.170 0.000 0.000 0.245 108 I C 2.601 178.716 176.117 -0.004 0.000 1.100 108 I CA 0.750 62.074 61.300 0.040 0.000 1.374 108 I CB -1.078 36.922 38.000 0.000 0.000 1.057 108 I HN 0.045 nan 8.210 nan 0.000 0.413 109 I N 0.587 121.069 120.570 -0.148 0.000 2.286 109 I HA -0.253 3.917 4.170 0.000 0.000 0.248 109 I C 2.220 178.333 176.117 -0.007 0.000 1.115 109 I CA 1.262 62.463 61.300 -0.164 0.000 1.392 109 I CB -0.281 37.564 38.000 -0.258 0.000 1.065 109 I HN 0.136 nan 8.210 nan 0.000 0.418 110 S N 0.449 116.150 115.700 0.003 0.000 2.561 110 S HA 0.025 4.495 4.470 0.000 0.000 0.225 110 S C 1.764 176.406 174.600 0.070 0.000 0.977 110 S CA 0.491 58.710 58.200 0.032 0.000 0.926 110 S CB 0.050 63.258 63.200 0.013 0.000 0.769 110 S HN 0.355 nan 8.310 nan 0.000 0.533 111 L N -0.758 120.535 121.223 0.116 0.000 2.145 111 L HA 0.146 4.486 4.340 0.000 0.000 0.201 111 L C 1.898 178.868 176.870 0.168 0.000 1.075 111 L CA 0.804 55.722 54.840 0.129 0.000 0.773 111 L CB -0.111 42.039 42.059 0.151 0.000 0.936 111 L HN 0.300 nan 8.230 nan 0.000 0.451 112 W N 1.007 122.290 121.300 -0.029 0.000 2.335 112 W HA -0.221 4.439 4.660 0.000 0.000 0.311 112 W C 2.285 178.791 176.519 -0.022 0.000 1.213 112 W CA 1.513 58.843 57.345 -0.025 0.000 1.274 112 W CB -0.665 28.777 29.460 -0.031 0.000 1.148 112 W HN 0.233 nan 8.180 nan 0.000 0.498 113 D N -0.548 119.979 120.400 0.212 0.000 2.106 113 D HA -0.275 4.365 4.640 0.000 0.000 0.191 113 D C 2.104 178.436 176.300 0.053 0.000 0.997 113 D CA 2.253 56.319 54.000 0.109 0.000 0.834 113 D CB -0.995 39.849 40.800 0.073 0.000 0.956 113 D HN 0.452 nan 8.370 nan 0.000 0.448 114 Q N -0.125 119.699 119.800 0.040 0.000 2.291 114 Q HA -0.059 4.281 4.340 0.000 0.000 0.205 114 Q C 1.847 177.837 176.000 -0.017 0.000 0.970 114 Q CA 1.452 57.262 55.803 0.010 0.000 0.876 114 Q CB 0.064 28.808 28.738 0.010 0.000 0.935 114 Q HN 0.109 nan 8.270 nan 0.000 0.455 115 S N 0.322 115.997 115.700 -0.040 0.000 2.460 115 S HA 0.209 4.679 4.470 0.000 0.000 0.185 115 S C 0.699 175.229 174.600 -0.116 0.000 0.908 115 S CA -0.485 57.656 58.200 -0.099 0.000 0.894 115 S CB -0.125 62.972 63.200 -0.172 0.000 0.855 115 S HN 0.357 nan 8.310 nan 0.000 0.574 116 L N 2.932 124.045 121.223 -0.185 0.000 2.451 116 L HA 0.214 4.554 4.340 0.000 0.000 0.272 116 L C -0.214 176.628 176.870 -0.046 0.000 1.258 116 L CA 0.026 54.768 54.840 -0.163 0.000 1.132 116 L CB -0.251 41.617 42.059 -0.318 0.000 1.361 116 L HN 0.223 nan 8.230 nan 0.000 0.438 117 K N 3.933 124.315 120.400 -0.031 0.000 2.297 117 K HA 0.298 4.618 4.320 0.000 0.000 0.286 117 K C -1.591 175.012 176.600 0.004 0.000 1.053 117 K CA -1.060 55.226 56.287 -0.001 0.000 0.940 117 K CB 0.957 33.454 32.500 -0.005 0.000 1.019 117 K HN 0.329 nan 8.250 nan 0.000 0.475 118 P HA 0.422 nan 4.420 nan 0.000 0.328 118 P C -0.857 176.454 177.300 0.018 0.000 1.257 118 P CA -0.346 62.767 63.100 0.022 0.000 0.795 118 P CB 0.873 32.597 31.700 0.040 0.000 1.903 119 C N 0.636 119.948 119.300 0.020 0.000 3.362 119 C HA 0.376 4.836 4.460 0.000 0.000 0.276 119 C C 0.246 175.247 174.990 0.019 0.000 1.102 119 C CA -0.589 58.439 59.018 0.016 0.000 1.361 119 C CB -0.285 27.463 27.740 0.012 0.000 1.822 119 C HN 0.198 nan 8.230 nan 0.000 0.538 120 V N 1.947 121.874 119.914 0.021 0.000 3.287 120 V HA 0.306 4.426 4.120 0.000 0.000 0.306 120 V C 0.283 176.387 176.094 0.017 0.000 1.103 120 V CA 0.203 62.516 62.300 0.022 0.000 1.159 120 V CB 0.743 32.580 31.823 0.023 0.000 1.036 120 V HN 0.746 nan 8.190 nan 0.000 0.487 121 K N 2.667 123.077 120.400 0.016 0.000 2.707 121 K HA 0.463 4.783 4.320 0.000 0.000 0.283 121 K C -1.513 175.094 176.600 0.011 0.000 1.105 121 K CA -0.485 55.809 56.287 0.012 0.000 1.018 121 K CB 1.068 33.575 32.500 0.012 0.000 1.315 121 K HN 0.696 nan 8.250 nan 0.000 0.495 122 L N 0.341 121.569 121.223 0.009 0.000 2.354 122 L HA 0.727 5.067 4.340 0.000 0.000 0.269 122 L C -0.173 176.701 176.870 0.006 0.000 1.005 122 L CA -0.839 54.005 54.840 0.007 0.000 0.819 122 L CB 1.910 43.973 42.059 0.006 0.000 1.311 122 L HN 0.400 nan 8.230 nan 0.000 0.423 123 T N -0.008 114.549 114.554 0.005 0.000 2.762 123 T HA 0.695 5.045 4.350 0.000 0.000 0.303 123 T C -1.413 173.289 174.700 0.004 0.000 0.977 123 T CA -0.778 61.325 62.100 0.005 0.000 0.961 123 T CB 0.271 69.142 68.868 0.005 0.000 0.944 123 T HN 0.744 nan 8.240 nan 0.000 0.481 124 P HA 0.000 nan 4.420 nan 0.000 0.000 124 P CA 0.000 63.102 63.100 0.004 0.000 0.000 124 P CB 0.000 31.702 31.700 0.004 0.000 0.000