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 1azh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQSHAGQcGG IGYSGPTVcA SGTTcQVLNP YYSQcL 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 4.425 4.350 0.125 0.000 0.228 1 T C 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.165 62.100 0.109 0.000 1.349 1 T CB 0.000 68.913 68.868 0.076 0.000 0.612 2 Q N 2.161 121.998 119.800 0.063 0.000 2.061 2 Q HA 0.124 4.486 4.340 0.036 0.000 0.195 2 Q C 1.496 177.519 176.000 0.038 0.000 0.967 2 Q CA 2.260 58.089 55.803 0.043 0.000 0.829 2 Q CB -0.084 28.675 28.738 0.035 0.000 0.900 2 Q HN 0.130 8.437 8.270 0.063 0.000 0.450 3 S N -1.287 114.445 115.700 0.052 0.000 2.309 3 S HA -0.142 4.347 4.470 0.032 0.000 0.206 3 S C 0.457 175.092 174.600 0.059 0.000 1.028 3 S CA 0.284 58.515 58.200 0.052 0.000 0.972 3 S CB -0.371 62.865 63.200 0.060 0.000 0.961 3 S HN -0.190 8.157 8.310 0.062 0.000 0.449 4 H N 4.677 123.755 119.070 0.013 0.000 3.145 4 H HA -0.106 4.457 4.556 0.012 0.000 0.263 4 H C -1.137 174.202 175.328 0.018 0.000 1.057 4 H CA -0.454 55.602 56.048 0.013 0.000 1.477 4 H CB -0.030 29.738 29.762 0.011 0.000 1.529 4 H HN -0.102 8.290 8.280 0.186 0.000 0.508 5 A N 7.291 129.941 122.820 -0.284 0.000 2.498 5 A HA -0.116 4.349 4.320 -0.031 -0.163 0.239 5 A C -0.879 176.653 177.584 -0.087 0.000 1.068 5 A CA 0.442 52.395 52.037 -0.140 0.000 0.766 5 A CB 0.998 19.923 19.000 -0.126 0.000 1.003 5 A HN 0.017 7.967 8.150 -0.334 0.000 0.497 6 G N 0.543 109.372 108.800 0.048 0.000 2.572 6 G HA2 -0.169 3.879 3.960 0.146 0.000 0.214 6 G HA3 -0.169 4.004 3.960 0.121 -0.140 0.214 6 G C -0.710 174.243 174.900 0.089 0.000 1.246 6 G CA 0.644 45.806 45.100 0.103 0.000 0.835 6 G HN 0.281 8.602 8.290 0.051 0.000 0.551 7 Q N -0.350 119.525 119.800 0.125 0.000 2.244 7 Q HA -0.168 4.439 4.340 0.222 -0.133 0.278 7 Q C 0.655 176.724 176.000 0.116 0.000 1.093 7 Q CA 0.217 56.129 55.803 0.182 0.000 0.916 7 Q CB -0.087 28.798 28.738 0.246 0.000 1.159 7 Q HN -0.585 7.760 8.270 0.125 0.000 0.384 8 c N 3.159 121.814 118.600 0.092 0.000 2.576 8 c HA 0.298 4.905 4.570 0.062 0.000 0.281 8 c C 0.152 174.318 174.090 0.127 0.000 1.292 8 c CA -0.860 55.513 56.329 0.073 0.000 1.697 8 c CB 0.311 42.837 42.510 0.027 0.000 2.109 8 c HN 0.809 9.485 8.230 0.071 -0.404 0.497 9 G N 1.677 110.568 108.800 0.152 0.000 2.814 9 G HA2 -0.357 3.732 3.960 0.215 0.000 0.677 9 G HA3 -0.357 3.823 3.960 0.367 0.000 0.677 9 G C -0.981 173.969 174.900 0.084 0.000 1.429 9 G CA -0.084 45.142 45.100 0.209 0.000 0.868 9 G HN -0.685 7.656 8.290 0.085 0.000 0.553 10 G N -1.088 107.720 108.800 0.013 0.000 3.324 10 G HA2 0.397 4.372 3.960 0.025 0.000 0.188 10 G HA3 0.397 4.369 3.960 -0.056 -0.046 0.188 10 G C -0.869 174.079 174.900 0.080 0.000 1.384 10 G CA -0.300 44.803 45.100 0.005 0.000 0.841 10 G HN -0.279 7.915 8.290 -0.161 0.000 0.758 11 I N 3.130 123.689 120.570 -0.017 0.000 2.933 11 I HA -0.515 3.574 4.170 -0.135 0.000 0.301 11 I C 0.222 176.318 176.117 -0.036 0.000 1.163 11 I CA 2.018 63.213 61.300 -0.174 0.000 1.629 11 I CB -1.924 35.726 38.000 -0.582 0.000 1.530 11 I HN -0.312 7.861 8.210 -0.062 0.000 0.755 12 G N 5.541 114.381 108.800 0.067 0.000 2.149 12 G HA2 -0.371 3.601 3.960 0.021 0.000 0.235 12 G HA3 -0.371 3.599 3.960 0.018 0.000 0.235 12 G C -0.967 173.983 174.900 0.082 0.000 1.018 12 G CA -0.211 44.929 45.100 0.066 0.000 0.728 12 G HN 0.061 8.355 8.290 0.057 0.029 0.508 13 Y N -0.507 119.802 120.300 0.015 0.000 2.352 13 Y HA 0.091 4.650 4.550 0.014 0.000 0.326 13 Y C -1.059 174.852 175.900 0.018 0.000 1.166 13 Y CA 0.244 58.362 58.100 0.030 0.000 1.182 13 Y CB 1.139 39.650 38.460 0.085 0.000 1.216 13 Y HN -0.253 8.253 8.280 0.378 0.000 0.474 14 S N 0.750 116.468 115.700 0.029 0.000 5.037 14 S HA -0.086 4.426 4.470 0.069 0.000 0.158 14 S C -0.198 174.397 174.600 -0.009 0.000 1.095 14 S CA 0.297 58.513 58.200 0.025 0.000 1.338 14 S CB 1.045 64.247 63.200 0.003 0.000 1.762 14 S HN -0.039 8.220 8.310 -0.084 0.000 0.498 15 G N 3.878 112.636 108.800 -0.069 0.000 2.562 15 G HA2 0.029 3.960 3.960 -0.048 0.000 0.233 15 G HA3 0.029 3.924 3.960 -0.109 0.000 0.233 15 G C -1.354 173.508 174.900 -0.064 0.000 1.266 15 G CA -0.810 44.245 45.100 -0.076 0.000 0.852 15 G HN 0.033 8.262 8.290 -0.103 0.000 0.581 16 P HA -0.024 4.500 4.420 0.017 -0.093 0.241 16 P C -0.350 176.926 177.300 -0.040 0.000 1.760 16 P CA -0.474 62.617 63.100 -0.014 0.000 1.081 16 P CB -1.168 30.530 31.700 -0.002 0.000 1.975 17 T N 0.927 115.426 114.554 -0.093 0.000 3.667 17 T HA -0.127 4.137 4.350 -0.143 0.000 0.240 17 T C -0.578 174.061 174.700 -0.101 0.000 0.919 17 T CA -0.498 61.488 62.100 -0.190 0.000 0.928 17 T CB -1.562 67.064 68.868 -0.404 0.000 1.151 17 T HN 0.234 8.544 8.240 -0.079 -0.118 0.644 18 V N 3.894 123.833 119.914 0.043 0.000 2.326 18 V HA -0.104 4.171 4.120 0.258 0.000 0.249 18 V C -0.019 176.185 176.094 0.182 0.000 1.114 18 V CA -0.342 62.050 62.300 0.154 0.000 1.028 18 V CB -1.650 30.235 31.823 0.104 0.000 1.170 18 V HN -0.337 7.757 8.190 0.015 0.104 0.494 19 c N 8.691 127.473 118.600 0.303 0.000 2.727 19 c HA 0.020 4.679 4.570 0.150 0.000 0.401 19 c C -0.392 173.783 174.090 0.141 0.000 1.294 19 c CA -0.686 55.764 56.329 0.203 0.000 2.134 19 c CB 1.304 43.932 42.510 0.195 0.000 2.724 19 c HN 0.299 8.857 8.230 0.545 0.000 0.677 20 A N 2.810 125.686 122.820 0.092 0.000 2.339 20 A HA -0.137 4.236 4.320 0.089 0.000 0.272 20 A C 0.376 178.013 177.584 0.090 0.000 1.182 20 A CA 0.328 52.413 52.037 0.079 0.000 0.819 20 A CB 0.442 19.472 19.000 0.050 0.000 1.115 20 A HN 0.315 8.513 8.150 0.080 0.000 0.512 21 S N 0.342 116.107 115.700 0.107 0.000 2.870 21 S HA -0.306 4.362 4.470 0.330 0.000 0.334 21 S C 1.074 175.726 174.600 0.086 0.000 1.115 21 S CA 1.799 60.098 58.200 0.165 0.000 1.570 21 S CB -1.223 61.997 63.200 0.033 0.000 1.405 21 S HN 0.386 8.750 8.310 0.089 0.000 0.605 22 G N 3.542 112.410 108.800 0.112 0.000 2.408 22 G HA2 -0.006 3.959 3.960 0.009 0.000 0.215 22 G HA3 -0.006 3.967 3.960 0.022 0.000 0.215 22 G C 0.199 175.148 174.900 0.081 0.000 1.156 22 G CA 0.763 45.893 45.100 0.051 0.000 0.793 22 G HN 0.032 8.400 8.290 0.130 0.000 0.535 23 T N -2.017 112.660 114.554 0.206 0.000 12.001 23 T HA -0.461 4.057 4.350 0.280 0.000 0.418 23 T C -0.034 174.721 174.700 0.091 0.000 1.451 23 T CA 2.860 65.094 62.100 0.222 0.000 2.406 23 T CB -0.576 68.431 68.868 0.231 0.000 2.860 23 T HN 0.195 8.597 8.240 0.270 0.000 0.883 24 T N -0.097 114.484 114.554 0.046 0.000 2.862 24 T HA 0.117 4.476 4.350 0.015 0.000 0.276 24 T C -1.558 173.138 174.700 -0.006 0.000 0.974 24 T CA -0.970 61.139 62.100 0.014 0.000 0.966 24 T CB 2.541 71.411 68.868 0.002 0.000 1.072 24 T HN -0.173 8.000 8.240 0.040 0.091 0.538 25 c N 3.532 122.119 118.600 -0.021 0.000 2.816 25 c HA 0.376 4.981 4.570 -0.056 -0.069 0.255 25 c C -0.955 173.101 174.090 -0.056 0.000 1.141 25 c CA -0.902 55.402 56.329 -0.041 0.000 1.554 25 c CB -1.569 40.926 42.510 -0.025 0.000 1.778 25 c HN 0.285 8.506 8.230 -0.016 0.000 0.429 26 Q N 6.410 126.163 119.800 -0.078 0.000 2.968 26 Q HA 0.064 4.369 4.340 -0.059 0.000 0.245 26 Q C -1.922 174.012 176.000 -0.109 0.000 1.136 26 Q CA 0.217 55.973 55.803 -0.078 0.000 0.410 26 Q CB 2.148 30.849 28.738 -0.062 0.000 5.262 26 Q HN 0.359 8.575 8.270 -0.090 0.000 0.356 27 V N -4.545 115.292 119.914 -0.129 0.000 3.108 27 V HA 0.189 4.435 4.120 -0.219 -0.257 0.287 27 V C -1.594 174.408 176.094 -0.152 0.000 1.436 27 V CA -0.644 61.565 62.300 -0.153 0.000 1.001 27 V CB 2.380 34.151 31.823 -0.087 0.000 1.141 27 V HN -0.228 7.893 8.190 -0.115 0.000 0.443 28 L N 4.342 125.457 121.223 -0.179 0.000 2.276 28 L HA 0.204 4.500 4.340 -0.072 0.000 0.194 28 L C 0.484 177.336 176.870 -0.030 0.000 1.099 28 L CA 1.085 55.873 54.840 -0.088 0.000 0.800 28 L CB 0.649 42.676 42.059 -0.053 0.000 0.994 28 L HN 0.060 8.140 8.230 -0.250 0.000 0.475 29 N N -3.154 115.544 118.700 -0.002 0.000 2.258 29 N HA 0.420 5.162 4.740 0.003 0.000 0.299 29 N C -2.134 173.392 175.510 0.026 0.000 1.047 29 N CA -2.039 51.020 53.050 0.016 0.000 0.814 29 N CB 1.384 39.893 38.487 0.036 0.000 1.413 29 N HN -0.614 7.761 8.380 -0.008 0.000 0.478 30 P HA -0.346 4.111 4.420 0.061 0.000 0.224 30 P C 0.079 177.490 177.300 0.185 0.000 1.153 30 P CA 2.675 65.840 63.100 0.108 0.000 0.947 30 P CB 0.099 31.889 31.700 0.150 0.000 0.790 31 Y N -5.331 114.947 120.300 -0.036 0.000 2.224 31 Y HA -0.113 4.414 4.550 -0.039 0.000 0.289 31 Y C 1.015 176.657 175.900 -0.430 0.000 1.146 31 Y CA -1.074 56.970 58.100 -0.093 0.000 1.182 31 Y CB -0.266 38.265 38.460 0.119 0.000 0.983 31 Y HN -0.364 8.110 8.280 0.324 0.000 0.524 32 Y N 0.854 120.858 120.300 -0.494 0.000 2.691 32 Y HA 0.051 3.818 4.550 -1.304 0.000 0.338 32 Y C -0.468 175.250 175.900 -0.302 0.000 1.148 32 Y CA -2.790 54.878 58.100 -0.720 0.000 1.430 32 Y CB -1.039 37.129 38.460 -0.486 0.000 1.303 32 Y HN 0.281 8.525 8.280 -0.008 0.031 0.499 33 S N 8.321 123.866 115.700 -0.258 0.000 3.361 33 S HA -0.069 4.401 4.470 -0.175 -0.105 0.246 33 S C -1.152 173.291 174.600 -0.262 0.000 1.237 33 S CA 0.017 58.095 58.200 -0.203 0.000 1.240 33 S CB -1.638 61.500 63.200 -0.103 0.000 1.154 33 S HN 0.140 8.405 8.310 -0.214 -0.083 0.461 34 Q N 0.213 119.743 119.800 -0.449 0.000 2.605 34 Q HA 0.171 4.360 4.340 -0.252 0.000 0.296 34 Q C -1.549 174.253 176.000 -0.330 0.000 1.056 34 Q CA -0.971 54.566 55.803 -0.443 0.000 0.778 34 Q CB 3.041 31.289 28.738 -0.816 0.000 1.497 34 Q HN -0.281 7.565 8.270 -0.585 0.072 0.443 35 c N 0.683 119.159 118.600 -0.206 0.000 2.299 35 c HA -0.263 4.262 4.570 -0.074 0.000 0.261 35 c C -2.439 171.591 174.090 -0.100 0.000 0.903 35 c CA 0.320 56.569 56.329 -0.135 0.000 2.904 35 c CB -1.650 40.765 42.510 -0.159 0.000 1.688 35 c HN 0.453 8.587 8.230 -0.160 0.000 0.349 36 L N 0.000 121.184 121.223 -0.065 0.000 2.949 36 L HA 0.000 4.308 4.340 -0.054 0.000 0.249 36 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 36 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 36 L HN 0.000 8.199 8.230 -0.052 0.000 0.502