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 1zaq_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPVDPcFRAN cEYQcQPLNQ TSYLcVcAEG FAPIPHEPHR cQMF 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 E HA 0.000 4.318 4.350 -0.054 0.000 0.291 1 E C 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 1 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 2 P HA 0.310 4.703 4.420 -0.046 0.000 0.249 2 P C -1.918 175.342 177.300 -0.067 0.000 1.544 2 P CA 0.100 63.168 63.100 -0.053 0.000 0.932 2 P CB 0.243 31.914 31.700 -0.049 0.000 1.524 3 V N -4.136 115.734 119.914 -0.073 0.000 3.244 3 V HA 0.107 4.174 4.120 -0.088 0.000 0.253 3 V C -1.712 174.342 176.094 -0.067 0.000 0.852 3 V CA -0.885 61.354 62.300 -0.102 0.000 1.035 3 V CB 0.926 32.641 31.823 -0.180 0.000 0.955 3 V HN -0.523 7.517 8.190 -0.062 0.112 0.509 4 D N 1.643 122.034 120.400 -0.015 0.000 10.741 4 D HA -0.249 4.413 4.640 0.037 0.000 0.335 4 D C -1.356 174.964 176.300 0.034 0.000 3.086 4 D CA 0.733 54.761 54.000 0.047 0.000 2.694 4 D CB 0.305 41.209 40.800 0.172 0.000 1.174 4 D HN -0.306 8.051 8.370 -0.022 0.000 0.923 5 P HA -0.221 4.168 4.420 -0.053 0.000 0.205 5 P C -0.455 176.849 177.300 0.006 0.000 1.181 5 P CA 1.636 64.724 63.100 -0.021 0.000 0.933 5 P CB 0.360 32.041 31.700 -0.031 0.000 0.775 6 c N -6.437 112.171 118.600 0.013 0.000 2.912 6 c HA 0.079 4.662 4.570 0.021 0.000 0.274 6 c C -0.834 173.312 174.090 0.092 0.000 1.248 6 c CA -0.992 55.347 56.329 0.016 0.000 1.694 6 c CB -0.267 42.213 42.510 -0.050 0.000 2.024 6 c HN -0.014 8.216 8.230 -0.001 0.000 0.605 7 F N 0.952 120.860 119.950 -0.070 0.000 2.143 7 F HA -0.391 4.102 4.527 -0.056 0.000 0.233 7 F C -1.273 174.489 175.800 -0.064 0.000 1.034 7 F CA 0.549 58.514 58.000 -0.059 0.000 0.907 7 F CB -0.914 38.059 39.000 -0.045 0.000 1.175 7 F HN -0.263 8.071 8.300 0.124 0.040 0.775 8 R N 4.368 124.544 120.500 -0.541 0.000 2.230 8 R HA -0.109 3.801 4.340 -0.717 0.000 0.028 8 R C -1.257 174.836 176.300 -0.345 0.000 0.822 8 R CA 0.664 56.451 56.100 -0.523 0.000 3.410 8 R CB 0.148 30.243 30.300 -0.341 0.000 0.797 8 R HN 0.204 8.262 8.270 -0.354 0.000 0.568 9 A N 0.203 122.800 122.820 -0.372 0.000 2.610 9 A HA 0.245 4.389 4.320 -0.293 0.000 0.286 9 A C -1.628 175.677 177.584 -0.465 0.000 1.306 9 A CA -0.324 51.363 52.037 -0.584 0.000 0.942 9 A CB 0.687 18.951 19.000 -1.225 0.000 1.112 9 A HN 0.117 8.058 8.150 -0.348 0.000 0.527 10 N N -2.180 116.378 118.700 -0.236 0.000 2.424 10 N HA -0.363 4.330 4.740 -0.077 0.000 0.295 10 N C -1.530 173.887 175.510 -0.156 0.000 1.468 10 N CA 0.878 53.847 53.050 -0.135 0.000 0.651 10 N CB -0.632 37.806 38.487 -0.082 0.000 0.969 10 N HN -0.072 8.087 8.380 -0.226 0.085 0.482 11 c N 1.821 120.374 118.600 -0.078 0.000 3.235 11 c HA 0.173 4.744 4.570 0.002 0.000 0.351 11 c C -1.552 172.552 174.090 0.024 0.000 1.520 11 c CA -2.162 54.154 56.329 -0.022 0.000 1.474 11 c CB 4.112 46.602 42.510 -0.033 0.000 2.019 11 c HN 0.114 8.314 8.230 -0.049 0.000 0.446 12 E N 0.043 120.276 120.200 0.056 0.000 2.862 12 E HA 0.227 4.592 4.350 0.024 0.000 0.204 12 E C -1.887 174.768 176.600 0.093 0.000 0.966 12 E CA 0.336 56.763 56.400 0.045 0.000 1.257 12 E CB 2.230 31.949 29.700 0.032 0.000 1.053 12 E HN 0.669 9.078 8.360 0.081 0.000 0.487 13 Y N -2.172 118.089 120.300 -0.065 0.000 2.243 13 Y HA -0.072 4.430 4.550 -0.080 0.000 0.077 13 Y C -2.025 173.852 175.900 -0.039 0.000 1.001 13 Y CA 1.276 59.332 58.100 -0.074 0.000 1.760 13 Y CB 0.827 39.219 38.460 -0.112 0.000 1.074 13 Y HN -0.302 8.031 8.280 0.088 0.000 0.180 14 Q N -1.641 118.331 119.800 0.287 0.000 2.364 14 Q HA 0.305 4.617 4.340 -0.046 0.000 0.204 14 Q C -1.281 174.759 176.000 0.067 0.000 1.002 14 Q CA -1.185 54.691 55.803 0.121 0.000 1.012 14 Q CB 2.793 31.692 28.738 0.269 0.000 1.188 14 Q HN -0.126 8.484 8.270 0.566 0.000 0.522 15 c N -1.229 117.394 118.600 0.038 0.000 2.482 15 c HA 0.195 4.839 4.570 -0.006 -0.077 0.317 15 c C -1.251 172.847 174.090 0.015 0.000 1.197 15 c CA -0.696 55.636 56.329 0.005 0.000 1.432 15 c CB 1.943 44.441 42.510 -0.021 0.000 2.062 15 c HN 0.362 8.616 8.230 0.040 0.000 0.471 16 Q N 2.116 121.920 119.800 0.007 0.000 3.021 16 Q HA 0.324 4.675 4.340 0.019 0.000 0.234 16 Q C -2.715 173.290 176.000 0.009 0.000 0.930 16 Q CA -3.415 52.399 55.803 0.019 0.000 0.714 16 Q CB 1.937 30.699 28.738 0.039 0.000 1.325 16 Q HN 0.319 8.684 8.270 -0.011 -0.101 0.473 17 P HA -0.206 4.201 4.420 -0.021 0.000 0.245 17 P C -1.186 176.128 177.300 0.024 0.000 1.123 17 P CA 0.747 63.846 63.100 -0.002 0.000 0.853 17 P CB -0.240 31.459 31.700 -0.000 0.000 0.786 18 L N -2.182 119.067 121.223 0.044 0.000 3.272 18 L HA -0.434 3.971 4.340 0.108 0.000 0.701 18 L C -0.660 176.249 176.870 0.065 0.000 1.155 18 L CA 0.052 54.934 54.840 0.072 0.000 1.249 18 L CB -2.302 39.790 42.059 0.055 0.000 1.796 18 L HN -0.018 8.327 8.230 0.035 -0.095 0.896 19 N N 0.842 119.591 118.700 0.081 0.000 2.819 19 N HA -0.029 4.907 4.740 0.054 -0.164 0.284 19 N C 0.189 175.738 175.510 0.065 0.000 1.196 19 N CA -0.157 52.934 53.050 0.069 0.000 1.114 19 N CB 0.099 38.633 38.487 0.079 0.000 1.437 19 N HN -0.003 8.440 8.380 0.106 0.000 0.518 20 Q N 1.070 120.901 119.800 0.051 0.000 1.945 20 Q HA -0.368 3.993 4.340 0.035 0.000 0.247 20 Q C -0.235 175.793 176.000 0.047 0.000 2.684 20 Q CA 2.605 58.433 55.803 0.042 0.000 0.607 20 Q CB -1.185 27.575 28.738 0.036 0.000 1.195 20 Q HN 0.442 8.711 8.270 0.047 0.029 0.526 21 T N 0.875 115.461 114.554 0.053 0.000 3.416 21 T HA 0.214 4.593 4.350 0.049 0.000 0.245 21 T C -2.107 172.641 174.700 0.081 0.000 1.081 21 T CA -0.372 61.760 62.100 0.053 0.000 1.190 21 T CB 0.535 69.424 68.868 0.035 0.000 1.068 21 T HN 0.076 8.334 8.240 0.053 0.014 0.580 22 S N 1.845 117.620 115.700 0.125 0.000 3.952 22 S HA 0.332 4.920 4.470 0.197 0.000 0.293 22 S C -1.773 173.028 174.600 0.334 0.000 1.090 22 S CA -1.137 57.202 58.200 0.231 0.000 1.264 22 S CB 1.272 64.633 63.200 0.269 0.000 1.393 22 S HN -0.311 8.067 8.310 0.114 0.000 0.757 23 Y N -1.701 118.641 120.300 0.070 0.000 2.713 23 Y HA 0.240 4.803 4.550 0.023 0.000 0.276 23 Y C -2.073 173.840 175.900 0.022 0.000 1.047 23 Y CA -1.849 56.269 58.100 0.030 0.000 1.215 23 Y CB -0.216 38.249 38.460 0.009 0.000 1.134 23 Y HN 0.167 8.823 8.280 0.627 0.000 0.577 24 L N 1.758 122.931 121.223 -0.084 0.000 0.584 24 L HA -0.281 4.049 4.340 -0.079 -0.038 0.356 24 L C -1.652 175.104 176.870 -0.191 0.000 0.992 24 L CA 0.914 55.646 54.840 -0.180 0.000 1.223 24 L CB 0.309 42.189 42.059 -0.298 0.000 0.009 24 L HN -0.253 8.065 8.230 0.040 -0.064 0.091 25 c N -3.119 115.427 118.600 -0.089 0.000 2.565 25 c HA -0.271 4.479 4.570 0.001 -0.179 0.297 25 c C 0.220 174.368 174.090 0.097 0.000 0.741 25 c CA -0.591 55.736 56.329 -0.004 0.000 2.875 25 c CB -2.238 40.250 42.510 -0.038 0.000 1.598 25 c HN 0.303 8.566 8.230 -0.068 -0.074 0.397 26 V N 3.648 123.623 119.914 0.102 0.000 3.602 26 V HA 0.183 4.358 4.120 0.091 0.000 0.285 26 V C 1.013 177.160 176.094 0.088 0.000 1.187 26 V CA -1.743 60.616 62.300 0.099 0.000 0.940 26 V CB 0.960 32.843 31.823 0.100 0.000 1.250 26 V HN -0.300 7.846 8.190 0.103 0.106 0.455 27 c N -0.481 118.138 118.600 0.031 0.000 5.290 27 c HA 0.294 4.861 4.570 -0.006 0.000 0.266 27 c C -0.228 173.718 174.090 -0.241 0.000 1.579 27 c CA -0.461 55.848 56.329 -0.033 0.000 1.655 27 c CB 0.311 42.828 42.510 0.012 0.000 1.954 27 c HN 0.240 8.488 8.230 0.029 0.000 0.584 28 A N -2.798 119.778 122.820 -0.407 0.000 5.608 28 A HA 0.099 2.965 4.320 -2.424 0.000 0.181 28 A C -1.113 176.136 177.584 -0.559 0.000 0.917 28 A CA 0.123 51.419 52.037 -1.234 0.000 0.823 28 A CB -0.402 17.848 19.000 -1.250 0.000 2.109 28 A HN -0.292 7.744 8.150 -0.191 0.000 1.042 29 E N -0.342 119.649 120.200 -0.348 0.000 2.075 29 E HA -0.007 4.307 4.350 -0.061 0.000 0.193 29 E C 0.995 177.637 176.600 0.070 0.000 0.950 29 E CA 1.447 57.818 56.400 -0.049 0.000 0.859 29 E CB 0.967 30.680 29.700 0.022 0.000 0.846 29 E HN 0.301 8.414 8.360 -0.412 0.000 0.467 30 G N 0.753 109.648 108.800 0.157 0.000 3.714 30 G HA2 0.142 4.066 3.960 -0.060 0.000 0.276 30 G HA3 0.142 3.994 3.960 -0.181 0.000 0.276 30 G C -1.807 172.882 174.900 -0.351 0.000 1.058 30 G CA -0.523 44.532 45.100 -0.075 0.000 1.700 30 G HN 0.022 8.480 8.290 0.280 0.000 0.605 31 F N 1.375 121.347 119.950 0.037 0.000 2.630 31 F HA 0.020 4.592 4.527 0.076 0.000 0.325 31 F C -2.309 173.531 175.800 0.066 0.000 1.184 31 F CA -0.113 57.912 58.000 0.043 0.000 1.011 31 F CB 3.963 42.940 39.000 -0.038 0.000 1.268 31 F HN -0.811 7.572 8.300 0.221 0.050 0.480 32 A N 4.535 127.454 122.820 0.165 0.000 2.310 32 A HA 0.313 4.708 4.320 0.125 0.000 0.300 32 A C -1.990 175.610 177.584 0.027 0.000 1.269 32 A CA -2.832 49.235 52.037 0.049 0.000 0.909 32 A CB -0.202 18.643 19.000 -0.260 0.000 1.144 32 A HN 0.115 8.316 8.150 0.085 0.000 0.540 33 P HA 0.166 4.819 4.420 0.025 -0.218 0.269 33 P C -0.688 176.594 177.300 -0.030 0.000 1.252 33 P CA -0.782 62.323 63.100 0.008 0.000 0.780 33 P CB -0.455 31.245 31.700 0.000 0.000 0.829 34 I N 1.326 121.886 120.570 -0.018 0.000 3.110 34 I HA -0.169 3.932 4.170 -0.114 0.000 0.305 34 I C 0.256 176.314 176.117 -0.098 0.000 1.232 34 I CA -0.292 60.976 61.300 -0.053 0.000 1.431 34 I CB -1.130 36.938 38.000 0.113 0.000 1.320 34 I HN -0.374 7.844 8.210 0.013 0.000 0.583 35 P HA -0.166 4.186 4.420 -0.114 0.000 0.216 35 P C -0.143 177.095 177.300 -0.102 0.000 1.153 35 P CA 2.061 65.046 63.100 -0.192 0.000 0.848 35 P CB 0.104 31.652 31.700 -0.253 0.000 0.787 36 H N -5.204 113.838 119.070 -0.048 0.000 2.645 36 H HA 0.275 4.809 4.556 -0.035 0.000 0.300 36 H C -1.000 174.286 175.328 -0.070 0.000 1.065 36 H CA -1.220 54.802 56.048 -0.043 0.000 1.173 36 H CB -0.318 29.427 29.762 -0.028 0.000 1.383 36 H HN -0.207 7.578 8.280 -0.824 0.000 0.566 37 E N -1.064 119.203 120.200 0.112 0.000 3.386 37 E HA 0.189 4.407 4.350 -0.220 0.000 0.370 37 E C -2.607 173.860 176.600 -0.222 0.000 1.006 37 E CA -1.287 55.024 56.400 -0.148 0.000 0.812 37 E CB 2.673 32.286 29.700 -0.146 0.000 1.301 37 E HN -0.738 7.466 8.360 0.067 0.196 0.460 38 P HA 0.215 4.587 4.420 -0.081 0.000 0.218 38 P C -0.792 176.427 177.300 -0.135 0.000 1.140 38 P CA 0.997 64.015 63.100 -0.136 0.000 0.883 38 P CB 1.564 33.250 31.700 -0.023 0.000 0.828 39 H N -3.711 115.419 119.070 0.100 0.000 2.518 39 H HA -0.228 4.581 4.556 0.061 -0.217 0.289 39 H C -0.425 174.942 175.328 0.065 0.000 1.051 39 H CA 1.395 57.492 56.048 0.081 0.000 1.280 39 H CB -0.366 29.463 29.762 0.112 0.000 1.380 39 H HN -0.158 7.826 8.280 -0.492 0.000 0.566 40 R N -2.123 118.328 120.500 -0.082 0.000 2.787 40 R HA 0.246 4.678 4.340 0.154 0.000 0.271 40 R C -1.806 174.513 176.300 0.033 0.000 0.993 40 R CA -1.167 54.980 56.100 0.078 0.000 0.993 40 R CB 3.022 33.384 30.300 0.103 0.000 1.155 40 R HN -0.414 7.483 8.270 -0.525 0.058 0.486 41 c N -1.896 116.753 118.600 0.082 0.000 3.259 41 c HA 0.443 5.187 4.570 0.091 -0.119 0.328 41 c C -0.844 173.343 174.090 0.162 0.000 1.425 41 c CA -1.256 55.153 56.329 0.133 0.000 1.465 41 c CB 3.971 46.622 42.510 0.235 0.000 1.890 41 c HN 0.436 8.720 8.230 0.090 0.000 0.450 42 Q N -0.035 119.860 119.800 0.159 0.000 2.055 42 Q HA 0.033 4.452 4.340 0.132 0.000 0.226 42 Q C -1.507 174.536 176.000 0.071 0.000 0.805 42 Q CA -0.510 55.357 55.803 0.107 0.000 1.072 42 Q CB 1.351 30.109 28.738 0.032 0.000 1.219 42 Q HN 0.415 8.773 8.270 0.147 0.000 0.451 43 M N -2.227 117.443 119.600 0.117 0.000 4.047 43 M HA -0.472 3.601 4.480 -0.677 0.000 0.157 43 M C -0.318 175.901 176.300 -0.135 0.000 1.532 43 M CA 1.151 56.324 55.300 -0.212 0.000 1.097 43 M CB -0.290 32.215 32.600 -0.159 0.000 1.346 43 M HN -0.366 8.141 8.290 0.363 0.000 0.191 44 F N 0.000 119.794 119.950 -0.260 0.000 0.000 44 F HA 0.000 4.468 4.527 -0.099 0.000 0.000 44 F CA 0.000 57.910 58.000 -0.150 0.000 0.000 44 F CB 0.000 38.909 39.000 -0.152 0.000 0.000 44 F HN 0.000 8.214 8.300 -0.143 0.000 0.000