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 1zwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLMHN LGKHLNSMER VEWLRKKLQD VHNF 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 S HA 0.000 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 V N 0.991 120.910 119.914 0.008 0.000 2.808 2 V HA 0.201 4.327 4.120 0.011 0.000 0.308 2 V C -0.324 175.777 176.094 0.012 0.000 1.099 2 V CA -0.230 62.076 62.300 0.010 0.000 0.920 2 V CB 1.787 33.614 31.823 0.007 0.000 1.014 2 V HN -0.028 8.167 8.190 0.008 0.000 0.425 3 S N 4.974 120.683 115.700 0.015 0.000 3.698 3 S HA -0.249 4.232 4.470 0.020 0.000 0.338 3 S C -0.262 174.357 174.600 0.032 0.000 1.089 3 S CA 1.121 59.333 58.200 0.020 0.000 0.991 3 S CB -0.255 62.952 63.200 0.011 0.000 0.909 3 S HN 0.246 8.565 8.310 0.015 0.000 0.485 4 E N 0.725 120.945 120.200 0.033 0.000 2.372 4 E HA -0.025 4.343 4.350 0.030 0.000 0.201 4 E C 0.356 176.982 176.600 0.043 0.000 0.938 4 E CA 0.276 56.695 56.400 0.031 0.000 0.944 4 E CB -0.123 29.587 29.700 0.017 0.000 0.937 4 E HN 0.218 8.576 8.360 0.030 0.020 0.495 5 I N -1.404 119.201 120.570 0.059 0.000 2.352 5 I HA 0.182 4.371 4.170 0.032 0.000 0.303 5 I C -0.344 175.863 176.117 0.149 0.000 1.194 5 I CA 0.034 61.375 61.300 0.069 0.000 1.518 5 I CB -1.403 36.636 38.000 0.065 0.000 1.489 5 I HN -0.266 7.977 8.210 0.054 0.000 0.702 6 Q N 6.207 126.056 119.800 0.081 0.000 2.141 6 Q HA -0.014 4.524 4.340 0.330 0.000 0.194 6 Q C 1.853 177.689 176.000 -0.275 0.000 0.975 6 Q CA 2.743 58.565 55.803 0.030 0.000 0.834 6 Q CB 1.068 29.822 28.738 0.026 0.000 0.916 6 Q HN -0.207 8.059 8.270 0.035 0.025 0.484 7 L N -1.016 120.113 121.223 -0.157 0.000 2.079 7 L HA -0.354 3.869 4.340 -0.195 0.000 0.210 7 L C 2.205 178.987 176.870 -0.147 0.000 1.081 7 L CA 3.693 58.435 54.840 -0.163 0.000 0.752 7 L CB -0.432 41.565 42.059 -0.104 0.000 0.896 7 L HN 0.310 8.487 8.230 -0.087 0.000 0.433 8 M N -3.867 115.677 119.600 -0.093 0.000 2.065 8 M HA -0.394 4.060 4.480 -0.043 0.000 0.259 8 M C 1.997 178.303 176.300 0.011 0.000 1.071 8 M CA 4.081 59.361 55.300 -0.035 0.000 1.109 8 M CB -0.253 32.343 32.600 -0.007 0.000 1.313 8 M HN -0.232 8.000 8.290 -0.073 0.015 0.408 9 H N -1.480 117.608 119.070 0.030 0.000 2.389 9 H HA -0.239 4.354 4.556 0.061 0.000 0.299 9 H C 1.629 177.001 175.328 0.074 0.000 1.081 9 H CA 2.430 58.510 56.048 0.053 0.000 1.345 9 H CB -0.512 29.277 29.762 0.045 0.000 1.393 9 H HN -0.675 7.653 8.280 0.079 0.000 0.520 10 N N -1.558 116.810 118.700 -0.554 0.000 2.149 10 N HA -0.296 4.356 4.740 -0.147 0.000 0.188 10 N C 1.867 177.372 175.510 -0.009 0.000 1.019 10 N CA 2.664 55.549 53.050 -0.276 0.000 0.857 10 N CB 0.437 38.727 38.487 -0.329 0.000 0.997 10 N HN -0.186 7.668 8.380 -0.876 0.000 0.426 11 L N -3.016 118.227 121.223 0.033 0.000 2.034 11 L HA -0.146 4.281 4.340 0.145 0.000 0.203 11 L C 1.739 178.724 176.870 0.192 0.000 1.074 11 L CA 2.061 56.993 54.840 0.154 0.000 0.748 11 L CB 0.573 42.807 42.059 0.291 0.000 0.905 11 L HN -0.363 7.843 8.230 -0.020 0.012 0.439 12 G N -4.696 104.198 108.800 0.157 0.000 2.812 12 G HA2 -0.505 3.577 3.960 0.203 0.000 0.219 12 G HA3 -0.505 3.615 3.960 0.267 0.000 0.219 12 G C 0.152 175.095 174.900 0.072 0.000 1.275 12 G CA 1.202 46.418 45.100 0.195 0.000 0.769 12 G HN -0.104 8.265 8.290 0.132 0.000 0.527 13 K N 2.340 122.723 120.400 -0.028 0.000 2.209 13 K HA -0.175 4.184 4.320 0.065 0.000 0.204 13 K C -0.503 175.652 176.600 -0.741 0.000 1.048 13 K CA 1.232 57.342 56.287 -0.295 0.000 0.940 13 K CB 0.326 32.625 32.500 -0.336 0.000 0.729 13 K HN -0.471 7.717 8.250 0.029 0.079 0.451 14 H N -5.867 112.983 119.070 -0.366 0.000 3.096 14 H HA 0.258 4.493 4.556 -0.534 0.000 0.335 14 H C -2.322 172.845 175.328 -0.268 0.000 0.990 14 H CA -1.342 54.486 56.048 -0.366 0.000 1.393 14 H CB 0.971 30.612 29.762 -0.203 0.000 1.742 14 H HN -0.316 7.843 8.280 -0.146 0.033 0.501 15 L N 1.817 122.945 121.223 -0.158 0.000 3.358 15 L HA 0.081 4.391 4.340 -0.050 0.000 0.169 15 L C -0.816 176.003 176.870 -0.085 0.000 1.158 15 L CA 1.012 55.797 54.840 -0.091 0.000 0.861 15 L CB 0.977 42.994 42.059 -0.070 0.000 1.597 15 L HN 0.068 8.124 8.230 -0.290 0.000 0.580 16 N N -3.672 114.971 118.700 -0.096 0.000 2.640 16 N HA -0.107 4.598 4.740 -0.058 0.000 0.379 16 N C -0.170 175.317 175.510 -0.038 0.000 0.609 16 N CA 1.310 54.327 53.050 -0.054 0.000 1.812 16 N CB 0.216 38.689 38.487 -0.025 0.000 1.026 16 N HN -0.363 7.935 8.380 -0.137 0.000 1.891 17 S N -0.984 114.712 115.700 -0.006 0.000 4.403 17 S HA 0.189 4.676 4.470 0.027 0.000 0.183 17 S C -0.222 174.413 174.600 0.058 0.000 1.070 17 S CA 1.433 59.648 58.200 0.025 0.000 1.145 17 S CB 1.497 64.711 63.200 0.023 0.000 1.585 17 S HN -0.446 8.021 8.310 0.001 -0.156 0.634 18 M N 0.445 120.077 119.600 0.054 0.000 2.156 18 M HA -0.182 4.347 4.480 0.082 0.000 0.264 18 M C 0.285 176.644 176.300 0.099 0.000 1.067 18 M CA 3.184 58.527 55.300 0.072 0.000 1.131 18 M CB 0.237 32.867 32.600 0.050 0.000 1.368 18 M HN -0.198 8.115 8.290 0.038 0.000 0.416 19 E N -3.053 117.193 120.200 0.077 0.000 2.153 19 E HA -0.345 4.076 4.350 0.118 0.000 0.194 19 E C 1.320 177.986 176.600 0.109 0.000 0.988 19 E CA 2.657 59.113 56.400 0.094 0.000 0.811 19 E CB -1.141 28.599 29.700 0.065 0.000 0.746 19 E HN 0.376 8.768 8.360 0.053 0.000 0.466 20 R N -1.090 119.432 120.500 0.037 0.000 2.721 20 R HA 0.088 4.004 4.340 -0.707 0.000 0.296 20 R C -0.231 176.350 176.300 0.468 0.000 1.174 20 R CA -0.420 55.619 56.100 -0.102 0.000 1.129 20 R CB -1.174 29.000 30.300 -0.210 0.000 1.316 20 R HN 0.164 8.388 8.270 0.034 0.066 0.571 21 V N 0.612 120.814 119.914 0.479 0.000 3.251 21 V HA 0.053 4.360 4.120 0.312 0.000 0.239 21 V C 0.781 176.990 176.094 0.191 0.000 1.332 21 V CA 1.532 64.011 62.300 0.299 0.000 1.224 21 V CB 1.062 32.978 31.823 0.154 0.000 1.004 21 V HN 0.016 8.268 8.190 0.395 0.175 0.464 22 E N 0.884 121.214 120.200 0.217 0.000 2.122 22 E HA -0.107 4.266 4.350 0.038 0.000 0.190 22 E C 1.864 178.513 176.600 0.082 0.000 0.977 22 E CA 2.600 59.064 56.400 0.106 0.000 0.820 22 E CB -0.014 29.750 29.700 0.107 0.000 0.770 22 E HN -0.504 8.014 8.360 0.263 0.000 0.462 23 W N -0.859 120.447 121.300 0.010 0.000 2.308 23 W HA -0.410 4.254 4.660 0.007 0.000 0.301 23 W C 0.069 176.573 176.519 -0.025 0.000 1.220 23 W CA 3.319 60.665 57.345 0.001 0.000 1.240 23 W CB -1.278 28.190 29.460 0.013 0.000 1.142 23 W HN -0.727 7.778 8.180 0.542 0.000 0.521 24 L N -5.032 115.381 121.223 -1.350 0.000 2.240 24 L HA 0.044 3.478 4.340 -1.510 0.000 0.211 24 L C 2.839 179.374 176.870 -0.558 0.000 1.106 24 L CA 1.182 55.236 54.840 -1.310 0.000 0.793 24 L CB -0.402 40.886 42.059 -1.286 0.000 0.927 24 L HN -0.644 6.802 8.230 -1.271 0.021 0.446 25 R N 0.040 120.340 120.500 -0.332 0.000 2.152 25 R HA -0.228 4.004 4.340 -0.180 0.000 0.232 25 R C 1.473 177.670 176.300 -0.172 0.000 1.117 25 R CA 2.815 58.803 56.100 -0.188 0.000 0.981 25 R CB -0.311 29.927 30.300 -0.103 0.000 0.870 25 R HN -0.455 7.525 8.270 -0.296 0.112 0.451 26 K N -4.139 116.153 120.400 -0.180 0.000 2.373 26 K HA 0.240 4.488 4.320 -0.120 0.000 0.202 26 K C -0.217 176.265 176.600 -0.197 0.000 1.025 26 K CA -1.094 55.108 56.287 -0.140 0.000 1.115 26 K CB 0.182 32.639 32.500 -0.072 0.000 0.858 26 K HN -0.641 7.367 8.250 -0.204 0.120 0.525 27 K N 0.864 121.079 120.400 -0.309 0.000 2.063 27 K HA -0.303 3.843 4.320 -0.291 0.000 0.208 27 K C 1.883 178.336 176.600 -0.245 0.000 1.048 27 K CA 3.575 59.658 56.287 -0.339 0.000 0.928 27 K CB -0.252 31.927 32.500 -0.536 0.000 0.713 27 K HN -0.425 7.383 8.250 -0.382 0.213 0.442 28 L N -3.074 118.025 121.223 -0.207 0.000 2.131 28 L HA -0.308 3.949 4.340 -0.138 0.000 0.210 28 L C 1.429 178.219 176.870 -0.133 0.000 1.092 28 L CA 3.150 57.901 54.840 -0.147 0.000 0.759 28 L CB -0.147 41.840 42.059 -0.119 0.000 0.903 28 L HN -0.029 8.068 8.230 -0.221 0.000 0.435 29 Q N -2.041 117.677 119.800 -0.137 0.000 2.096 29 Q HA -0.307 3.980 4.340 -0.088 0.000 0.204 29 Q C 1.440 177.343 176.000 -0.162 0.000 0.982 29 Q CA 2.700 58.432 55.803 -0.118 0.000 0.850 29 Q CB -0.325 28.353 28.738 -0.100 0.000 0.901 29 Q HN -0.440 7.621 8.270 -0.146 0.121 0.422 30 D N -2.246 118.006 120.400 -0.246 0.000 2.144 30 D HA -0.168 4.226 4.640 -0.410 0.000 0.200 30 D C 0.898 176.999 176.300 -0.332 0.000 0.978 30 D CA 3.062 56.831 54.000 -0.386 0.000 0.833 30 D CB 0.741 41.215 40.800 -0.543 0.000 0.961 30 D HN -0.629 7.587 8.370 -0.242 0.009 0.470 31 V N -4.728 115.063 119.914 -0.205 0.000 0.635 31 V HA -0.486 3.595 4.120 -0.065 0.000 0.092 31 V C -0.331 175.733 176.094 -0.051 0.000 1.463 31 V CA 3.134 65.381 62.300 -0.088 0.000 3.271 31 V CB -1.206 30.622 31.823 0.009 0.000 0.530 31 V HN -0.494 7.497 8.190 -0.193 0.083 0.535 32 H N 0.508 119.541 119.070 -0.061 0.000 2.503 32 H HA 0.146 4.683 4.556 -0.033 0.000 0.296 32 H C -0.323 174.984 175.328 -0.036 0.000 1.097 32 H CA -2.048 53.980 56.048 -0.034 0.000 1.055 32 H CB -0.004 29.754 29.762 -0.006 0.000 1.580 32 H HN -0.183 7.825 8.280 -0.410 0.027 0.546 33 N N -0.199 118.310 118.700 -0.319 0.000 2.573 33 N HA -0.376 4.015 4.740 -0.582 0.000 0.275 33 N C -1.614 173.716 175.510 -0.299 0.000 1.208 33 N CA 1.075 53.913 53.050 -0.353 0.000 0.688 33 N CB -0.707 37.744 38.487 -0.061 0.000 0.882 33 N HN -0.028 7.995 8.380 -0.332 0.158 0.548 34 F N 0.000 119.776 119.950 -0.290 0.000 2.286 34 F HA 0.000 4.418 4.527 -0.182 0.000 0.279 34 F CA 0.000 57.865 58.000 -0.225 0.000 1.383 34 F CB 0.000 38.952 39.000 -0.079 0.000 1.145 34 F HN 0.000 7.906 8.300 -0.847 -0.115 0.574