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 1q3z_1_A DATA FIRST_RESID 13 DATA SEQUENCE VKCFNCGKEG HTARNHRAPR KKGCWKCGKE GHQMKDCTER Q 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 13 V HA 0.000 4.139 4.120 0.032 0.000 0.244 13 V C 0.000 176.122 176.094 0.047 0.000 1.182 13 V CA 0.000 62.319 62.300 0.032 0.000 1.235 13 V CB 0.000 31.835 31.823 0.020 0.000 1.184 14 K N 2.568 122.992 120.400 0.040 0.000 2.349 14 K HA 0.023 4.443 4.320 0.064 -0.062 0.288 14 K C -0.774 175.875 176.600 0.082 0.000 1.058 14 K CA -0.038 56.279 56.287 0.050 0.000 0.953 14 K CB 0.152 32.660 32.500 0.013 0.000 0.997 14 K HN -0.178 8.087 8.250 0.025 0.000 0.477 15 C N 6.378 125.760 119.300 0.136 0.000 2.423 15 C HA 0.120 4.692 4.460 0.187 0.000 0.378 15 C C 0.310 175.429 174.990 0.216 0.000 1.068 15 C CA -0.958 58.181 59.018 0.202 0.000 1.371 15 C CB -3.417 24.525 27.740 0.337 0.000 1.856 15 C HN 0.358 8.578 8.230 0.152 0.102 0.523 16 F N 3.696 123.626 119.950 -0.033 0.000 2.555 16 F HA -0.644 3.856 4.527 -0.046 0.000 0.693 16 F C -1.615 174.122 175.800 -0.105 0.000 0.487 16 F CA 4.050 62.006 58.000 -0.074 0.000 0.748 16 F CB -0.848 38.089 39.000 -0.105 0.000 1.624 16 F HN 0.383 8.792 8.300 0.181 0.000 0.266 17 N N -2.658 116.030 118.700 -0.020 0.000 2.143 17 N HA 0.074 4.745 4.740 -0.115 0.000 0.294 17 N C 0.890 176.349 175.510 -0.085 0.000 0.929 17 N CA 1.266 54.259 53.050 -0.096 0.000 0.723 17 N CB 1.464 39.902 38.487 -0.082 0.000 1.981 17 N HN 0.102 8.399 8.380 -0.006 0.079 0.854 18 C N -0.260 118.941 119.300 -0.165 0.000 2.396 18 C HA -0.193 4.251 4.460 -0.027 0.000 0.281 18 C C 0.877 175.898 174.990 0.052 0.000 1.208 18 C CA 2.245 61.235 59.018 -0.047 0.000 1.754 18 C CB -0.048 27.682 27.740 -0.017 0.000 2.044 18 C HN 0.059 8.083 8.230 -0.343 0.000 0.449 19 G N -1.627 107.234 108.800 0.102 0.000 3.110 19 G HA2 -0.233 3.761 3.960 0.057 0.000 0.205 19 G HA3 -0.233 3.768 3.960 0.068 0.000 0.205 19 G C -1.069 173.900 174.900 0.114 0.000 1.019 19 G CA -0.352 44.800 45.100 0.086 0.000 0.826 19 G HN -0.565 7.810 8.290 0.142 0.000 0.481 20 K N 1.061 121.574 120.400 0.188 0.000 2.485 20 K HA -0.133 4.215 4.320 0.045 0.000 0.277 20 K C -0.049 176.618 176.600 0.113 0.000 0.990 20 K CA -0.195 56.160 56.287 0.114 0.000 0.994 20 K CB 0.852 33.395 32.500 0.071 0.000 0.906 20 K HN -0.287 8.135 8.250 0.287 0.000 0.488 21 E N 2.991 123.220 120.200 0.049 0.000 2.230 21 E HA -0.072 4.495 4.350 0.072 -0.173 0.192 21 E C 1.033 177.665 176.600 0.055 0.000 0.987 21 E CA 2.137 58.569 56.400 0.053 0.000 0.841 21 E CB 0.268 29.984 29.700 0.026 0.000 0.783 21 E HN 0.366 8.735 8.360 0.014 0.000 0.481 22 G N -2.526 106.284 108.800 0.016 0.000 3.949 22 G HA2 0.233 4.214 3.960 0.036 0.000 0.295 22 G HA3 0.233 4.176 3.960 -0.028 0.000 0.295 22 G C -1.174 173.753 174.900 0.044 0.000 1.286 22 G CA -0.533 44.574 45.100 0.011 0.000 1.171 22 G HN -0.273 8.001 8.290 -0.025 0.000 0.586 23 H N 0.604 119.698 119.070 0.040 0.000 2.512 23 H HA 0.355 4.879 4.556 -0.053 0.000 0.276 23 H C -0.845 174.531 175.328 0.080 0.000 1.126 23 H CA -2.182 53.885 56.048 0.031 0.000 1.060 23 H CB 0.990 30.823 29.762 0.118 0.000 1.646 23 H HN -0.434 7.895 8.280 0.213 0.079 0.571 24 T N -2.930 111.729 114.554 0.174 0.000 1.654 24 T HA -0.345 4.056 4.350 0.087 0.000 0.631 24 T C -0.804 173.974 174.700 0.129 0.000 0.940 24 T CA 0.356 62.519 62.100 0.105 0.000 3.353 24 T CB -0.236 68.659 68.868 0.045 0.000 1.933 24 T HN -0.070 8.194 8.240 0.148 0.064 0.395 25 A N 6.437 129.346 122.820 0.150 0.000 3.004 25 A HA -0.106 4.318 4.320 0.283 0.066 0.252 25 A C -1.305 176.445 177.584 0.276 0.000 1.802 25 A CA 0.688 52.862 52.037 0.230 0.000 1.424 25 A CB -1.169 17.941 19.000 0.183 0.000 1.005 25 A HN 0.677 8.903 8.150 0.127 0.000 0.631 26 R N -1.777 118.745 120.500 0.036 0.000 3.709 26 R HA 0.006 4.388 4.340 0.070 0.000 0.111 26 R C -0.154 175.707 176.300 -0.731 0.000 0.726 26 R CA 1.202 57.196 56.100 -0.177 0.000 1.576 26 R CB 1.827 32.100 30.300 -0.046 0.000 1.644 26 R HN 0.416 8.586 8.270 -0.035 0.079 0.456 27 N N -2.803 115.638 118.700 -0.431 0.000 2.143 27 N HA 0.131 4.514 4.740 -0.594 0.000 0.222 27 N C -0.852 174.527 175.510 -0.219 0.000 1.264 27 N CA -0.009 52.798 53.050 -0.404 0.000 0.897 27 N CB 1.267 39.620 38.487 -0.222 0.000 1.092 27 N HN -0.351 7.891 8.380 -0.229 0.000 0.516 28 H N -0.391 118.486 119.070 -0.322 0.000 2.680 28 H HA -0.447 4.173 4.556 -0.315 -0.252 0.328 28 H C -1.901 173.243 175.328 -0.306 0.000 1.139 28 H CA 1.236 57.084 56.048 -0.333 0.000 1.124 28 H CB -2.170 27.390 29.762 -0.338 0.000 1.584 28 H HN -0.335 7.870 8.280 -0.125 0.000 0.410 29 R N 0.096 120.483 120.500 -0.188 0.000 3.145 29 R HA 0.223 4.440 4.340 -0.206 0.000 0.253 29 R C -1.757 174.514 176.300 -0.050 0.000 1.289 29 R CA -1.669 54.344 56.100 -0.146 0.000 1.030 29 R CB 3.646 33.886 30.300 -0.100 0.000 1.387 29 R HN -0.128 8.083 8.270 -0.098 0.000 0.466 30 A N -2.692 120.105 122.820 -0.039 0.000 2.578 30 A HA -0.226 4.084 4.320 -0.017 0.000 0.298 30 A C -1.797 175.784 177.584 -0.004 0.000 1.472 30 A CA 0.374 52.404 52.037 -0.012 0.000 0.734 30 A CB -1.415 17.587 19.000 0.003 0.000 1.091 30 A HN 0.513 8.632 8.150 -0.053 0.000 0.426 31 P HA -0.096 4.302 4.420 -0.037 0.000 0.217 31 P C -0.507 176.724 177.300 -0.114 0.000 1.154 31 P CA 0.759 63.815 63.100 -0.073 0.000 0.841 31 P CB 0.786 32.414 31.700 -0.121 0.000 0.790 32 R N -0.104 120.323 120.500 -0.120 0.000 2.572 32 R HA 0.137 4.476 4.340 -0.002 0.000 0.273 32 R C -1.532 174.821 176.300 0.088 0.000 1.168 32 R CA -0.428 55.639 56.100 -0.054 0.000 1.021 32 R CB 1.081 31.235 30.300 -0.244 0.000 1.249 32 R HN 0.048 8.248 8.270 -0.118 0.000 0.423 33 K N 1.532 122.011 120.400 0.131 0.000 2.985 33 K HA -0.230 4.156 4.320 0.111 0.000 0.599 33 K C -0.464 176.188 176.600 0.086 0.000 2.574 33 K CA 0.628 57.003 56.287 0.147 0.000 1.987 33 K CB 0.760 33.434 32.500 0.290 0.000 2.747 33 K HN 0.264 8.573 8.250 0.097 0.000 0.148 34 K N 0.054 120.489 120.400 0.059 0.000 2.276 34 K HA 0.005 4.338 4.320 0.021 0.000 0.198 34 K C 0.846 177.458 176.600 0.019 0.000 1.052 34 K CA 0.968 57.272 56.287 0.028 0.000 0.984 34 K CB 0.203 32.711 32.500 0.013 0.000 0.836 34 K HN 0.315 8.600 8.250 0.058 0.000 0.490 35 G N -0.581 108.236 108.800 0.028 0.000 2.803 35 G HA2 -0.043 4.011 3.960 -0.045 0.000 0.177 35 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.177 35 G C 0.018 174.941 174.900 0.039 0.000 1.629 35 G CA -0.284 44.815 45.100 -0.001 0.000 1.077 35 G HN -0.414 7.902 8.290 0.044 0.000 0.556 36 C N -0.112 119.222 119.300 0.057 0.000 2.614 36 C HA 0.160 4.753 4.460 0.143 -0.047 0.299 36 C C -0.440 174.717 174.990 0.279 0.000 1.293 36 C CA -0.654 58.452 59.018 0.147 0.000 1.713 36 C CB -2.258 25.575 27.740 0.154 0.000 1.890 36 C HN 0.237 8.481 8.230 0.023 0.000 0.602 37 W N -1.136 120.164 121.300 0.001 0.000 4.310 37 W HA -0.451 4.207 4.660 -0.002 0.000 0.320 37 W C -1.769 174.756 176.519 0.009 0.000 1.168 37 W CA 1.708 59.055 57.345 0.003 0.000 0.757 37 W CB -1.233 28.230 29.460 0.005 0.000 2.221 37 W HN 0.060 8.293 8.180 0.227 0.084 1.517 38 K N -5.884 114.498 120.400 -0.030 0.000 2.469 38 K HA -0.017 4.151 4.320 -0.254 0.000 0.143 38 K C -1.300 175.276 176.600 -0.040 0.000 2.062 38 K CA 0.090 56.306 56.287 -0.119 0.000 1.292 38 K CB -0.764 31.707 32.500 -0.047 0.000 2.267 38 K HN -0.168 8.059 8.250 0.050 0.053 0.535 39 C N -0.550 118.766 119.300 0.027 0.000 2.558 39 C HA 0.259 4.921 4.460 0.021 -0.190 0.288 39 C C 0.166 175.164 174.990 0.015 0.000 1.338 39 C CA -0.095 58.947 59.018 0.039 0.000 1.760 39 C CB -0.958 26.852 27.740 0.116 0.000 2.159 39 C HN 0.056 8.326 8.230 0.068 0.000 0.518 40 G N -0.776 108.027 108.800 0.005 0.000 2.142 40 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.225 40 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.225 40 G C -1.208 173.665 174.900 -0.045 0.000 1.015 40 G CA 0.113 45.203 45.100 -0.017 0.000 0.716 40 G HN -0.077 8.226 8.290 0.022 0.000 0.508 41 K N -1.153 119.190 120.400 -0.095 0.000 2.118 41 K HA 0.189 4.427 4.320 -0.136 0.000 0.254 41 K C -0.445 175.984 176.600 -0.285 0.000 0.961 41 K CA -1.463 54.691 56.287 -0.222 0.000 0.876 41 K CB 1.969 34.229 32.500 -0.399 0.000 1.077 41 K HN -0.362 7.847 8.250 -0.069 0.000 0.440 42 E N 0.973 121.030 120.200 -0.239 0.000 2.340 42 E HA -0.050 4.216 4.350 -0.139 0.000 0.198 42 E C 0.954 177.441 176.600 -0.190 0.000 0.961 42 E CA 1.379 57.678 56.400 -0.168 0.000 0.905 42 E CB 0.227 29.875 29.700 -0.088 0.000 0.884 42 E HN 0.281 8.524 8.360 -0.195 0.000 0.491 43 G N -0.104 108.560 108.800 -0.226 0.000 2.469 43 G HA2 -0.285 3.662 3.960 -0.022 0.000 0.219 43 G HA3 -0.285 3.687 3.960 0.020 0.000 0.219 43 G C -0.094 174.794 174.900 -0.020 0.000 1.150 43 G CA 1.441 46.498 45.100 -0.072 0.000 0.763 43 G HN -0.053 8.087 8.290 -0.250 0.000 0.561 44 H N -2.644 116.433 119.070 0.013 0.000 2.824 44 H HA 0.378 4.939 4.556 0.008 0.000 0.345 44 H C -2.106 173.235 175.328 0.022 0.000 1.252 44 H CA -1.950 54.107 56.048 0.014 0.000 1.246 44 H CB 0.859 30.631 29.762 0.016 0.000 1.908 44 H HN -0.417 7.173 8.280 -1.142 0.005 0.601 45 Q N -2.416 117.469 119.800 0.142 0.000 2.926 45 Q HA 0.288 4.809 4.340 0.041 -0.157 0.186 45 Q C 0.573 176.660 176.000 0.146 0.000 1.066 45 Q CA -1.366 54.488 55.803 0.085 0.000 0.821 45 Q CB 2.244 31.009 28.738 0.045 0.000 2.959 45 Q HN -0.471 8.063 8.270 0.179 -0.157 0.406 46 M N -2.694 116.980 119.600 0.123 0.000 2.388 46 M HA 0.087 4.841 4.480 0.242 -0.128 0.265 46 M C 1.141 177.512 176.300 0.120 0.000 1.088 46 M CA 2.746 58.152 55.300 0.177 0.000 1.134 46 M CB 0.879 33.577 32.600 0.165 0.000 1.384 46 M HN 0.195 8.529 8.290 0.074 0.000 0.447 47 K N -3.909 116.527 120.400 0.061 0.000 2.361 47 K HA -0.009 4.333 4.320 0.036 0.000 0.196 47 K C -0.677 175.951 176.600 0.047 0.000 1.039 47 K CA 1.702 58.010 56.287 0.036 0.000 1.001 47 K CB -0.743 31.757 32.500 0.001 0.000 0.795 47 K HN -0.176 8.101 8.250 0.044 0.000 0.495 48 D N -1.937 118.507 120.400 0.074 0.000 2.755 48 D HA 0.106 4.759 4.640 0.021 0.000 0.257 48 D C -1.957 174.367 176.300 0.039 0.000 1.291 48 D CA -0.311 53.723 54.000 0.056 0.000 0.836 48 D CB -0.731 40.122 40.800 0.088 0.000 1.059 48 D HN -0.138 8.153 8.370 0.100 0.139 0.486 49 C N -0.227 119.114 119.300 0.068 0.000 2.481 49 C HA 0.277 4.668 4.460 -0.115 0.000 0.324 49 C C -0.766 174.242 174.990 0.030 0.000 1.170 49 C CA -0.829 58.220 59.018 0.052 0.000 1.361 49 C CB 0.958 28.842 27.740 0.240 0.000 1.977 49 C HN -0.501 7.704 8.230 0.082 0.074 0.459 50 T N 6.623 121.165 114.554 -0.019 0.000 2.818 50 T HA -0.041 4.549 4.350 0.014 -0.232 0.246 50 T C 0.304 175.013 174.700 0.015 0.000 1.036 50 T CA 0.824 62.923 62.100 -0.001 0.000 1.160 50 T CB 0.834 69.687 68.868 -0.025 0.000 0.869 50 T HN 0.091 8.284 8.240 -0.077 0.000 0.419 51 E N 0.426 120.630 120.200 0.007 0.000 2.252 51 E HA -0.250 4.109 4.350 0.014 0.000 0.218 51 E C -1.153 175.452 176.600 0.008 0.000 1.253 51 E CA 0.277 56.687 56.400 0.016 0.000 0.705 51 E CB -0.563 29.156 29.700 0.032 0.000 1.172 51 E HN -0.008 8.346 8.360 -0.011 0.000 0.369 52 R N -3.916 116.586 120.500 0.003 0.000 3.264 52 R HA -0.223 4.117 4.340 -0.000 0.000 0.251 52 R C -0.186 176.118 176.300 0.006 0.000 0.971 52 R CA 0.852 56.953 56.100 0.002 0.000 0.658 52 R CB -1.920 28.380 30.300 -0.001 0.000 1.095 52 R HN -0.001 8.268 8.270 -0.001 0.000 0.443 53 Q N 0.000 119.806 119.800 0.010 0.000 0.000 53 Q HA 0.000 4.351 4.340 0.019 0.000 0.000 53 Q CA 0.000 55.813 55.803 0.017 0.000 0.000 53 Q CB 0.000 28.754 28.738 0.027 0.000 0.000 53 Q HN 0.000 8.275 8.270 0.008 0.000 0.000