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 1azj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQSHYGQcGG IGYSGPTVcA SGTTcQVLNP AYSQcL 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 T HA 0.000 4.360 4.350 0.017 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.875 68.868 0.011 0.000 0.612 2 Q N 1.076 120.895 119.800 0.031 0.000 2.340 2 Q HA 0.162 4.530 4.340 0.046 0.000 0.249 2 Q C -0.581 175.446 176.000 0.045 0.000 0.957 2 Q CA -0.606 55.223 55.803 0.043 0.000 0.882 2 Q CB 1.375 30.145 28.738 0.053 0.000 1.235 2 Q HN 0.477 8.642 8.270 0.028 0.121 0.439 3 S N 3.789 119.528 115.700 0.065 0.000 2.617 3 S HA 0.012 4.531 4.470 0.082 0.000 0.269 3 S C -0.075 174.612 174.600 0.144 0.000 1.292 3 S CA -0.683 57.575 58.200 0.095 0.000 1.010 3 S CB 1.306 64.567 63.200 0.101 0.000 0.944 3 S HN 0.155 8.504 8.310 0.065 0.000 0.536 4 H N 3.733 122.837 119.070 0.057 0.000 3.193 4 H HA -0.482 4.195 4.556 -0.019 -0.133 0.306 4 H C 1.566 177.009 175.328 0.192 0.000 0.960 4 H CA 2.065 58.153 56.048 0.067 0.000 1.375 4 H CB 0.113 29.940 29.762 0.108 0.000 1.321 4 H HN 0.410 8.824 8.280 0.224 0.000 0.578 5 Y N 0.874 121.329 120.300 0.259 0.000 4.155 5 Y HA -0.433 4.184 4.550 0.112 0.000 0.345 5 Y C -0.248 175.664 175.900 0.019 0.000 1.140 5 Y CA 2.155 60.312 58.100 0.096 0.000 2.047 5 Y CB -1.296 37.175 38.460 0.018 0.000 0.946 5 Y HN 0.691 9.086 8.280 0.192 0.000 0.456 6 G N -2.701 106.192 108.800 0.155 0.000 2.353 6 G HA2 -0.242 3.756 3.960 0.063 0.000 0.239 6 G HA3 -0.242 3.807 3.960 0.076 -0.043 0.239 6 G C -1.736 173.156 174.900 -0.013 0.000 1.295 6 G CA -0.047 45.094 45.100 0.069 0.000 0.884 6 G HN -0.574 7.721 8.290 0.188 0.108 0.537 7 Q N 2.889 122.645 119.800 -0.073 0.000 2.313 7 Q HA -0.087 4.060 4.340 -0.323 0.000 0.266 7 Q C -0.449 175.433 176.000 -0.197 0.000 0.989 7 Q CA 0.704 56.350 55.803 -0.262 0.000 0.890 7 Q CB 1.303 29.789 28.738 -0.421 0.000 1.200 7 Q HN 0.113 8.368 8.270 -0.025 0.000 0.396 8 c N 5.680 124.119 118.600 -0.268 0.000 2.689 8 c HA 0.449 5.091 4.570 0.120 0.000 0.336 8 c C -0.437 173.623 174.090 -0.051 0.000 1.304 8 c CA -1.572 54.722 56.329 -0.057 0.000 1.860 8 c CB 1.635 44.116 42.510 -0.048 0.000 2.405 8 c HN 0.787 8.704 8.230 -0.343 0.107 0.557 9 G N -2.040 106.523 108.800 -0.395 0.000 2.634 9 G HA2 0.196 4.282 3.960 0.210 0.000 0.309 9 G HA3 0.196 4.135 3.960 -0.035 0.000 0.309 9 G C -2.214 172.537 174.900 -0.248 0.000 1.299 9 G CA -0.336 44.676 45.100 -0.147 0.000 0.798 9 G HN -0.269 7.598 8.290 -0.553 0.091 0.490 10 G N -1.076 107.708 108.800 -0.027 0.000 2.979 10 G HA2 -0.277 3.730 3.960 0.009 0.000 0.238 10 G HA3 -0.277 3.766 3.960 -0.050 -0.113 0.238 10 G C -0.158 174.773 174.900 0.052 0.000 1.805 10 G CA -0.004 45.091 45.100 -0.008 0.000 1.389 10 G HN -0.054 8.262 8.290 0.043 0.000 0.517 11 I N 3.457 124.062 120.570 0.059 0.000 3.113 11 I HA -0.346 3.862 4.170 0.063 0.000 0.318 11 I C 0.615 176.805 176.117 0.122 0.000 1.158 11 I CA -0.121 61.230 61.300 0.086 0.000 2.393 11 I CB -2.622 35.425 38.000 0.077 0.000 1.678 11 I HN -0.289 7.927 8.210 0.010 0.000 1.132 12 G N 5.117 113.975 108.800 0.097 0.000 2.422 12 G HA2 -0.422 3.579 3.960 0.070 0.000 0.301 12 G HA3 -0.422 3.571 3.960 0.056 0.000 0.301 12 G C -0.599 174.361 174.900 0.101 0.000 0.981 12 G CA 0.741 45.890 45.100 0.082 0.000 0.994 12 G HN 0.038 8.328 8.290 0.080 0.048 0.514 13 Y N 0.454 120.751 120.300 -0.005 0.000 2.335 13 Y HA 0.014 4.604 4.550 -0.009 -0.046 0.331 13 Y C 0.054 175.948 175.900 -0.010 0.000 1.094 13 Y CA -0.420 57.674 58.100 -0.010 0.000 1.253 13 Y CB 1.030 39.480 38.460 -0.017 0.000 1.203 13 Y HN -0.606 7.813 8.280 0.248 0.010 0.508 14 S N 7.851 123.183 115.700 -0.614 0.000 2.590 14 S HA 0.137 4.432 4.470 -0.291 0.000 0.282 14 S C -0.288 173.869 174.600 -0.738 0.000 1.136 14 S CA -0.307 57.592 58.200 -0.501 0.000 1.030 14 S CB 2.479 65.506 63.200 -0.287 0.000 1.195 14 S HN 0.140 8.068 8.310 -0.636 0.000 0.506 15 G N -0.587 107.989 108.800 -0.375 0.000 2.553 15 G HA2 -0.180 3.685 3.960 -0.158 0.000 0.242 15 G HA3 -0.180 3.597 3.960 -0.304 0.000 0.242 15 G C -2.110 172.721 174.900 -0.115 0.000 1.277 15 G CA -0.407 44.544 45.100 -0.249 0.000 0.910 15 G HN -0.074 8.060 8.290 -0.258 0.000 0.576 16 P HA 0.117 4.546 4.420 0.014 0.000 0.231 16 P C -0.627 176.729 177.300 0.094 0.000 1.756 16 P CA -0.345 62.778 63.100 0.039 0.000 0.990 16 P CB -1.258 30.472 31.700 0.050 0.000 1.973 17 T N -0.977 113.631 114.554 0.089 0.000 3.658 17 T HA -0.097 4.556 4.350 0.236 -0.162 0.250 17 T C -0.761 173.985 174.700 0.077 0.000 1.060 17 T CA -0.032 62.152 62.100 0.138 0.000 0.962 17 T CB -0.564 68.378 68.868 0.123 0.000 1.075 17 T HN 0.140 8.338 8.240 0.033 0.063 0.610 18 V N 2.219 122.165 119.914 0.055 0.000 2.568 18 V HA 0.177 4.312 4.120 0.024 0.000 0.276 18 V C -0.851 175.255 176.094 0.020 0.000 1.002 18 V CA -1.942 60.375 62.300 0.029 0.000 0.879 18 V CB 0.525 32.360 31.823 0.020 0.000 1.040 18 V HN -0.196 7.917 8.190 0.063 0.115 0.457 19 c N 6.437 125.042 118.600 0.008 0.000 2.741 19 c HA -0.055 4.649 4.570 0.006 -0.131 0.403 19 c C 0.568 174.652 174.090 -0.009 0.000 1.282 19 c CA 1.149 57.475 56.329 -0.005 0.000 2.053 19 c CB -0.888 41.605 42.510 -0.027 0.000 2.731 19 c HN 0.704 8.938 8.230 0.006 0.000 0.680 20 A N 3.299 126.112 122.820 -0.011 0.000 2.425 20 A HA 0.037 4.353 4.320 -0.008 0.000 0.242 20 A C -0.463 177.098 177.584 -0.038 0.000 1.077 20 A CA -0.198 51.829 52.037 -0.016 0.000 0.781 20 A CB 1.224 20.221 19.000 -0.004 0.000 1.020 20 A HN 0.424 8.570 8.150 -0.007 0.000 0.494 21 S N 1.734 117.415 115.700 -0.031 0.000 2.598 21 S HA -0.298 4.147 4.470 -0.041 0.000 0.256 21 S C 2.406 176.970 174.600 -0.060 0.000 1.350 21 S CA 0.357 58.534 58.200 -0.039 0.000 0.984 21 S CB 0.488 63.673 63.200 -0.024 0.000 0.930 21 S HN 0.241 8.539 8.310 -0.019 0.000 0.577 22 G N 2.213 110.977 108.800 -0.060 0.000 3.639 22 G HA2 -0.339 3.585 3.960 -0.059 0.000 0.224 22 G HA3 -0.339 3.572 3.960 -0.082 0.000 0.224 22 G C -0.332 174.495 174.900 -0.122 0.000 1.339 22 G CA 1.165 46.218 45.100 -0.079 0.000 0.933 22 G HN 0.414 8.676 8.290 -0.046 0.000 0.568 23 T N 1.861 116.308 114.554 -0.179 0.000 2.913 23 T HA -0.010 4.192 4.350 -0.246 0.000 0.297 23 T C -0.728 173.892 174.700 -0.133 0.000 1.029 23 T CA 0.287 62.251 62.100 -0.227 0.000 1.104 23 T CB 0.882 69.540 68.868 -0.349 0.000 0.964 23 T HN -0.307 7.755 8.240 -0.169 0.076 0.532 24 T N 2.049 116.534 114.554 -0.115 0.000 2.875 24 T HA 0.083 4.397 4.350 -0.059 0.000 0.284 24 T C -0.825 173.838 174.700 -0.061 0.000 0.995 24 T CA 0.299 62.357 62.100 -0.071 0.000 1.060 24 T CB 2.533 71.368 68.868 -0.055 0.000 0.967 24 T HN -0.160 7.854 8.240 -0.137 0.143 0.476 25 c N 7.882 126.457 118.600 -0.042 0.000 2.551 25 c HA -0.038 4.618 4.570 -0.044 -0.112 0.378 25 c C 0.025 174.101 174.090 -0.024 0.000 1.101 25 c CA -0.187 56.122 56.329 -0.034 0.000 1.360 25 c CB -2.526 39.972 42.510 -0.020 0.000 1.895 25 c HN 0.691 8.899 8.230 -0.036 0.000 0.540 26 Q N 6.515 126.305 119.800 -0.017 0.000 2.722 26 Q HA -0.086 4.253 4.340 -0.002 0.000 0.214 26 Q C -0.984 175.030 176.000 0.024 0.000 1.109 26 Q CA 0.060 55.869 55.803 0.010 0.000 1.066 26 Q CB 1.094 29.858 28.738 0.044 0.000 1.290 26 Q HN 0.317 8.571 8.270 -0.028 0.000 0.620 27 V N 0.573 120.507 119.914 0.033 0.000 2.719 27 V HA 0.158 4.308 4.120 0.051 0.000 0.330 27 V C -0.387 175.727 176.094 0.033 0.000 1.224 27 V CA -1.086 61.236 62.300 0.036 0.000 1.314 27 V CB -0.155 31.677 31.823 0.016 0.000 1.416 27 V HN 0.212 8.417 8.190 0.024 0.000 0.651 28 L N 2.673 123.928 121.223 0.053 0.000 2.042 28 L HA -0.176 4.133 4.340 -0.052 0.000 0.210 28 L C -0.643 176.195 176.870 -0.052 0.000 1.076 28 L CA 1.822 56.638 54.840 -0.040 0.000 0.749 28 L CB -0.011 41.946 42.059 -0.171 0.000 0.893 28 L HN -0.200 8.106 8.230 0.126 0.000 0.432 29 N N -5.853 112.854 118.700 0.013 0.000 2.610 29 N HA 0.331 5.072 4.740 0.003 0.000 0.264 29 N C -2.193 173.350 175.510 0.056 0.000 1.348 29 N CA -1.843 51.220 53.050 0.021 0.000 0.819 29 N CB -0.558 37.929 38.487 0.000 0.000 1.521 29 N HN -0.734 7.702 8.380 0.094 0.000 0.497 30 P HA -0.346 4.093 4.420 0.030 0.000 0.218 30 P C -0.534 176.792 177.300 0.043 0.000 1.152 30 P CA 2.710 65.831 63.100 0.036 0.000 0.857 30 P CB 0.104 31.820 31.700 0.027 0.000 0.787 31 A N -5.099 117.756 122.820 0.059 0.000 1.970 31 A HA -0.094 4.326 4.320 0.032 -0.081 0.216 31 A C 0.645 178.254 177.584 0.040 0.000 1.170 31 A CA 1.164 53.232 52.037 0.052 0.000 0.645 31 A CB 0.175 19.213 19.000 0.064 0.000 0.816 31 A HN -0.480 7.883 8.150 0.067 -0.173 0.447 32 Y N 1.018 121.284 120.300 -0.057 0.000 2.802 32 Y HA -0.004 4.483 4.550 -0.103 0.000 0.330 32 Y C -2.191 173.657 175.900 -0.086 0.000 1.193 32 Y CA -0.588 57.466 58.100 -0.076 0.000 1.427 32 Y CB -0.727 37.705 38.460 -0.046 0.000 1.357 32 Y HN -0.518 8.044 8.280 0.197 -0.164 0.501 33 S N 4.841 120.489 115.700 -0.086 0.000 2.474 33 S HA 0.250 4.857 4.470 0.012 -0.130 0.320 33 S C -1.563 172.892 174.600 -0.241 0.000 1.067 33 S CA -1.534 56.607 58.200 -0.099 0.000 1.127 33 S CB 0.518 63.668 63.200 -0.083 0.000 0.971 33 S HN -0.438 7.748 8.310 -0.206 0.000 0.472 34 Q N 7.246 126.945 119.800 -0.169 0.000 2.351 34 Q HA 0.289 4.478 4.340 -0.252 0.000 0.273 34 Q C -0.813 175.135 176.000 -0.088 0.000 1.077 34 Q CA -1.529 54.159 55.803 -0.192 0.000 0.843 34 Q CB 3.515 32.114 28.738 -0.230 0.000 1.367 34 Q HN 0.292 8.554 8.270 -0.014 0.000 0.449 35 c N 4.668 123.223 118.600 -0.075 0.000 2.773 35 c HA 0.136 4.833 4.570 -0.077 -0.174 0.442 35 c C -0.403 173.615 174.090 -0.119 0.000 1.028 35 c CA 1.301 57.588 56.329 -0.071 0.000 1.164 35 c CB -3.318 39.174 42.510 -0.030 0.000 1.593 35 c HN 0.363 8.550 8.230 -0.071 0.000 0.557 36 L N 0.000 121.146 121.223 -0.128 0.000 2.949 36 L HA 0.000 4.192 4.340 -0.246 0.000 0.249 36 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 36 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 36 L HN 0.000 8.150 8.230 -0.089 0.027 0.502