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 1zue_3_A DATA FIRST_RESID 1 DATA SEQUENCE IXFFEMQAcW SHSGVcRDKS ERNcKPMAWT YcENRNQKcc EY 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 I HA 0.000 4.106 4.170 -0.107 0.000 0.288 1 I C 0.000 176.065 176.117 -0.086 0.000 1.063 1 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 1 I CB 0.000 37.982 38.000 -0.029 0.000 1.214 4 F N 2.326 122.256 119.950 -0.033 0.000 2.130 4 F HA -0.251 4.253 4.527 -0.039 0.000 0.425 4 F C -0.901 174.905 175.800 0.010 0.000 1.184 4 F CA 0.058 58.028 58.000 -0.050 0.000 1.394 4 F CB 0.426 39.348 39.000 -0.130 0.000 2.171 4 F HN 0.019 8.190 8.300 -0.214 0.000 0.741 5 E N 6.050 126.413 120.200 0.271 0.000 2.282 5 E HA 0.197 4.728 4.350 0.302 0.000 0.247 5 E C -0.615 176.169 176.600 0.306 0.000 1.113 5 E CA -0.627 55.931 56.400 0.264 0.000 1.095 5 E CB -0.848 28.954 29.700 0.170 0.000 1.328 5 E HN 0.164 8.647 8.360 0.205 0.000 0.463 6 M N -1.001 118.826 119.600 0.380 0.000 7.318 6 M HA -0.466 4.115 4.480 0.332 0.099 0.157 6 M C -2.592 173.809 176.300 0.169 0.000 0.481 6 M CA 1.150 56.628 55.300 0.297 0.000 1.311 6 M CB 0.178 32.956 32.600 0.296 0.000 0.421 6 M HN -0.075 8.499 8.290 0.474 0.000 0.190 7 Q N -2.527 117.216 119.800 -0.094 0.000 2.854 7 Q HA 0.298 4.544 4.340 -0.157 0.000 0.331 7 Q C -1.902 173.495 176.000 -1.004 0.000 0.859 7 Q CA -0.697 54.926 55.803 -0.299 0.000 0.787 7 Q CB 3.780 32.473 28.738 -0.075 0.000 1.410 7 Q HN 0.094 8.271 8.270 -0.154 0.000 0.510 8 A N -0.818 121.449 122.820 -0.920 0.000 2.340 8 A HA 0.201 3.515 4.320 -1.677 0.000 0.268 8 A C 0.528 177.586 177.584 -0.876 0.000 1.100 8 A CA 0.109 51.379 52.037 -1.278 0.000 0.803 8 A CB 1.034 18.969 19.000 -1.774 0.000 1.043 8 A HN 0.336 8.130 8.150 -0.594 0.000 0.488 9 c N 1.989 120.139 118.600 -0.750 0.000 2.435 9 c HA -0.063 4.367 4.570 -0.232 0.000 0.279 9 c C 1.130 175.144 174.090 -0.128 0.000 1.321 9 c CA 2.346 58.496 56.329 -0.298 0.000 1.752 9 c CB -0.866 41.596 42.510 -0.081 0.000 1.959 9 c HN 0.227 7.981 8.230 -0.793 0.000 0.500 10 W N -2.646 118.662 121.300 0.013 0.000 2.494 10 W HA -0.137 4.541 4.660 0.030 0.000 0.286 10 W C 2.363 178.898 176.519 0.026 0.000 1.218 10 W CA 1.707 59.068 57.345 0.026 0.000 1.313 10 W CB -1.795 27.682 29.460 0.029 0.000 1.105 10 W HN -0.108 7.296 8.180 -1.252 0.024 0.561 11 S N -0.450 115.223 115.700 -0.046 0.000 2.423 11 S HA -0.236 4.301 4.470 0.112 0.000 0.231 11 S C 1.028 175.592 174.600 -0.059 0.000 1.014 11 S CA 2.669 60.850 58.200 -0.031 0.000 0.965 11 S CB -0.129 62.959 63.200 -0.186 0.000 0.785 11 S HN -0.233 7.687 8.310 -0.521 0.077 0.495 12 H N -0.843 118.156 119.070 -0.117 0.000 2.520 12 H HA 0.142 4.653 4.556 -0.076 0.000 0.284 12 H C -1.486 173.827 175.328 -0.024 0.000 1.037 12 H CA -0.327 55.668 56.048 -0.088 0.000 1.168 12 H CB 0.459 30.139 29.762 -0.136 0.000 1.497 12 H HN -0.748 7.481 8.280 -0.031 0.032 0.547 13 S N -0.158 115.618 115.700 0.125 0.000 3.578 13 S HA -0.431 4.120 4.470 0.134 0.000 0.449 13 S C -1.207 173.473 174.600 0.134 0.000 0.853 13 S CA 1.036 59.314 58.200 0.129 0.000 1.348 13 S CB -1.317 61.949 63.200 0.110 0.000 0.907 13 S HN -0.311 7.864 8.310 0.108 0.200 0.627 14 G N -0.541 108.328 108.800 0.115 0.000 3.021 14 G HA2 0.852 4.876 3.960 0.107 0.000 0.290 14 G HA3 0.852 4.845 3.960 0.055 0.000 0.290 14 G C -2.359 172.586 174.900 0.075 0.000 1.291 14 G CA -0.343 44.809 45.100 0.087 0.000 0.834 14 G HN -0.432 7.934 8.290 0.126 0.000 0.564 15 V N -3.201 116.740 119.914 0.045 0.000 3.114 15 V HA 0.306 4.458 4.120 0.054 0.000 0.308 15 V C -1.779 174.335 176.094 0.033 0.000 1.168 15 V CA -1.716 60.602 62.300 0.031 0.000 1.015 15 V CB 4.669 36.477 31.823 -0.026 0.000 1.050 15 V HN -0.028 8.184 8.190 0.036 0.000 0.433 16 c N 3.070 121.695 118.600 0.041 0.000 2.258 16 c HA 0.811 5.650 4.570 0.037 -0.247 0.321 16 c C 0.123 174.226 174.090 0.021 0.000 1.168 16 c CA -1.715 54.639 56.329 0.042 0.000 1.531 16 c CB -0.423 42.131 42.510 0.073 0.000 2.095 16 c HN 0.409 8.664 8.230 0.041 0.000 0.449 17 R N 3.532 124.038 120.500 0.011 0.000 2.782 17 R HA 0.353 4.693 4.340 0.000 0.000 0.258 17 R C -1.547 174.756 176.300 0.005 0.000 1.055 17 R CA -2.278 53.824 56.100 0.002 0.000 1.065 17 R CB 3.152 33.449 30.300 -0.005 0.000 1.172 17 R HN 0.192 8.468 8.270 0.011 0.000 0.510 18 D N 0.141 120.542 120.400 0.002 0.000 2.425 18 D HA -0.103 4.541 4.640 0.006 0.000 0.247 18 D C 1.241 177.541 176.300 0.001 0.000 1.147 18 D CA 1.980 55.982 54.000 0.003 0.000 0.879 18 D CB 0.581 41.382 40.800 0.001 0.000 1.179 18 D HN 0.453 8.823 8.370 -0.000 0.000 0.456 19 K N 4.725 125.126 120.400 0.001 0.000 2.281 19 K HA -0.305 4.013 4.320 -0.004 0.000 0.203 19 K C 0.288 176.885 176.600 -0.004 0.000 1.046 19 K CA 2.836 59.122 56.287 -0.002 0.000 0.938 19 K CB -0.175 32.323 32.500 -0.002 0.000 0.737 19 K HN 0.083 8.335 8.250 0.003 0.000 0.458 20 S N -3.398 112.301 115.700 -0.002 0.000 2.679 20 S HA 0.107 4.575 4.470 -0.004 0.000 0.233 20 S C -0.808 173.791 174.600 -0.003 0.000 0.951 20 S CA -0.425 57.773 58.200 -0.003 0.000 0.973 20 S CB -0.428 62.771 63.200 -0.002 0.000 0.778 20 S HN -0.327 7.933 8.310 -0.001 0.050 0.477 21 E N 1.436 121.634 120.200 -0.003 0.000 2.259 21 E HA 0.011 4.360 4.350 -0.002 0.000 0.281 21 E C 0.003 176.602 176.600 -0.002 0.000 1.027 21 E CA -0.205 56.194 56.400 -0.002 0.000 0.838 21 E CB 0.734 30.433 29.700 -0.003 0.000 1.066 21 E HN -0.515 7.667 8.360 -0.003 0.176 0.401 22 R N 4.476 124.976 120.500 -0.001 0.000 2.276 22 R HA -0.005 4.334 4.340 -0.002 0.000 0.196 22 R C -0.364 175.938 176.300 0.002 0.000 0.961 22 R CA 0.757 56.857 56.100 -0.000 0.000 1.024 22 R CB 0.244 30.544 30.300 0.000 0.000 0.940 22 R HN 0.330 8.600 8.270 -0.001 0.000 0.480 23 N N -0.847 117.855 118.700 0.004 0.000 2.886 23 N HA 0.033 4.780 4.740 0.011 0.000 0.285 23 N C -1.880 173.637 175.510 0.012 0.000 1.706 23 N CA -0.328 52.727 53.050 0.010 0.000 0.904 23 N CB -0.877 37.617 38.487 0.012 0.000 1.224 23 N HN -0.181 8.148 8.380 0.002 0.053 0.488 24 c N 0.423 119.028 118.600 0.009 0.000 2.698 24 c HA 0.104 4.684 4.570 0.017 0.000 0.309 24 c C -1.459 172.635 174.090 0.007 0.000 1.186 24 c CA -1.021 55.313 56.329 0.009 0.000 1.474 24 c CB 2.251 44.761 42.510 0.000 0.000 2.020 24 c HN -0.212 8.021 8.230 0.005 0.000 0.474 25 K N 6.617 127.025 120.400 0.014 0.000 2.354 25 K HA 0.443 4.761 4.320 -0.003 0.000 0.257 25 K C -2.467 174.124 176.600 -0.016 0.000 1.062 25 K CA -2.778 53.511 56.287 0.004 0.000 0.971 25 K CB 0.506 33.018 32.500 0.020 0.000 1.305 25 K HN 0.528 8.793 8.250 0.024 0.000 0.449 26 P HA -0.243 4.145 4.420 -0.053 0.000 0.256 26 P C -1.424 175.828 177.300 -0.081 0.000 1.173 26 P CA 0.720 63.786 63.100 -0.057 0.000 0.768 26 P CB 0.108 31.769 31.700 -0.065 0.000 0.758 27 M N 5.769 125.311 119.600 -0.096 0.000 2.101 27 M HA 0.107 4.511 4.480 -0.125 0.000 0.340 27 M C -1.337 174.842 176.300 -0.203 0.000 1.057 27 M CA -2.041 53.178 55.300 -0.135 0.000 0.984 27 M CB 0.987 33.512 32.600 -0.124 0.000 1.560 27 M HN -0.209 8.031 8.290 -0.083 0.000 0.435 28 A N 5.689 128.339 122.820 -0.282 0.000 2.251 28 A HA -0.051 4.010 4.320 -0.433 0.000 0.278 28 A C -1.253 176.093 177.584 -0.397 0.000 1.206 28 A CA -0.086 51.648 52.037 -0.505 0.000 0.822 28 A CB 0.827 19.292 19.000 -0.892 0.000 1.187 28 A HN 0.101 8.108 8.150 -0.237 0.000 0.504 29 W N -5.690 115.533 121.300 -0.129 0.000 6.840 29 W HA -0.291 4.332 4.660 -0.062 0.000 0.413 29 W C -1.462 174.926 176.519 -0.219 0.000 1.605 29 W CA -0.220 57.042 57.345 -0.139 0.000 1.122 29 W CB -1.921 27.439 29.460 -0.167 0.000 2.811 29 W HN 0.004 7.581 8.180 -1.005 0.000 1.578 30 T N -4.012 110.491 114.554 -0.085 0.000 3.168 30 T HA 0.219 4.561 4.350 -0.361 -0.208 0.373 30 T C -2.300 172.304 174.700 -0.160 0.000 1.681 30 T CA -1.367 60.592 62.100 -0.235 0.000 1.135 30 T CB 1.371 70.079 68.868 -0.268 0.000 1.477 30 T HN -0.964 7.227 8.240 -0.082 0.000 0.480 31 Y N 1.404 121.658 120.300 -0.075 0.000 2.570 31 Y HA 0.538 5.059 4.550 -0.049 0.000 0.345 31 Y C -2.752 173.117 175.900 -0.052 0.000 1.014 31 Y CA -2.672 55.394 58.100 -0.055 0.000 1.063 31 Y CB 1.408 39.848 38.460 -0.034 0.000 1.272 31 Y HN 0.265 7.965 8.280 -0.968 0.000 0.477 32 c N -0.563 118.194 118.600 0.263 0.000 2.328 32 c HA 0.240 4.923 4.570 0.188 0.000 0.378 32 c C 0.595 174.854 174.090 0.282 0.000 1.249 32 c CA -0.539 55.921 56.329 0.217 0.000 2.204 32 c CB 1.580 44.169 42.510 0.131 0.000 2.218 32 c HN 0.593 8.960 8.230 0.228 0.000 0.564 33 E N 0.866 121.229 120.200 0.272 0.000 2.076 33 E HA -0.095 4.430 4.350 0.293 0.000 0.190 33 E C 0.077 176.758 176.600 0.136 0.000 0.979 33 E CA 1.377 57.926 56.400 0.248 0.000 0.807 33 E CB 0.572 30.422 29.700 0.250 0.000 0.761 33 E HN 0.531 9.048 8.360 0.260 0.000 0.454 34 N N -0.744 118.020 118.700 0.107 0.000 2.508 34 N HA 0.035 4.808 4.740 0.055 0.000 0.285 34 N C 0.608 176.149 175.510 0.051 0.000 1.144 34 N CA -0.259 52.830 53.050 0.065 0.000 0.978 34 N CB 1.038 39.556 38.487 0.052 0.000 1.180 34 N HN -0.041 8.411 8.380 0.120 0.000 0.484 35 R N 1.745 122.264 120.500 0.031 0.000 2.391 35 R HA -0.058 4.295 4.340 0.020 0.000 0.249 35 R C -0.768 175.541 176.300 0.016 0.000 0.957 35 R CA 1.018 57.129 56.100 0.019 0.000 1.093 35 R CB -0.694 29.611 30.300 0.007 0.000 1.156 35 R HN 0.430 8.716 8.270 0.027 0.000 0.526 36 N N -3.022 115.691 118.700 0.021 0.000 2.167 36 N HA 0.079 4.826 4.740 0.011 0.000 0.234 36 N C -1.512 174.009 175.510 0.018 0.000 1.312 36 N CA -0.290 52.769 53.050 0.015 0.000 0.861 36 N CB 1.113 39.608 38.487 0.012 0.000 1.217 36 N HN -0.272 8.021 8.380 0.029 0.105 0.504 37 Q N -0.720 119.096 119.800 0.027 0.000 2.394 37 Q HA 0.155 4.592 4.340 0.019 -0.085 0.273 37 Q C -1.453 174.565 176.000 0.029 0.000 1.089 37 Q CA -0.678 55.142 55.803 0.028 0.000 0.812 37 Q CB 4.123 32.884 28.738 0.039 0.000 1.353 37 Q HN -0.813 7.477 8.270 0.033 0.000 0.438 38 K N 1.118 121.528 120.400 0.018 0.000 2.156 38 K HA 0.341 4.669 4.320 0.012 0.000 0.254 38 K C -1.597 175.008 176.600 0.009 0.000 0.950 38 K CA -1.897 54.395 56.287 0.008 0.000 0.849 38 K CB 2.148 34.644 32.500 -0.007 0.000 1.100 38 K HN 0.399 8.657 8.250 0.014 0.000 0.434 39 c N 4.530 123.128 118.600 -0.004 0.000 2.227 39 c HA 0.739 5.544 4.570 0.006 -0.232 0.333 39 c C 0.331 174.402 174.090 -0.031 0.000 1.145 39 c CA -0.917 55.404 56.329 -0.014 0.000 1.643 39 c CB -1.483 41.002 42.510 -0.041 0.000 2.185 39 c HN 0.486 8.710 8.230 -0.010 0.000 0.497 40 c N 7.800 126.394 118.600 -0.011 0.000 2.335 40 c HA 0.501 5.209 4.570 -0.021 -0.151 0.363 40 c C 0.558 174.659 174.090 0.019 0.000 1.198 40 c CA -0.657 55.669 56.329 -0.004 0.000 2.279 40 c CB 3.129 45.644 42.510 0.008 0.000 2.334 40 c HN 0.771 9.002 8.230 0.001 0.000 0.559 41 E N 2.141 122.364 120.200 0.038 0.000 2.028 41 E HA -0.310 4.074 4.350 0.056 0.000 0.191 41 E C -0.684 176.040 176.600 0.208 0.000 0.988 41 E CA 3.607 60.057 56.400 0.083 0.000 0.799 41 E CB 0.916 30.652 29.700 0.059 0.000 0.755 41 E HN 0.024 8.399 8.360 0.025 0.000 0.447 42 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 42 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 42 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 42 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 42 Y HN 0.000 8.391 8.280 0.185 0.000 0.758