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 1qiz_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.839 175.800 0.065 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.029 39.000 0.048 0.000 1.145 2 V N 1.822 121.867 119.914 0.217 0.000 2.427 2 V HA -0.269 4.932 4.120 1.802 0.000 0.248 2 V C 2.095 178.327 176.094 0.231 0.000 1.051 2 V CA 2.284 64.698 62.300 0.190 0.000 1.048 2 V CB -0.484 31.410 31.823 0.118 0.000 0.666 2 V HN 0.868 nan 8.190 nan 0.000 0.456 3 N N 0.818 119.637 118.700 0.198 0.000 2.104 3 N HA -0.271 5.550 4.740 1.802 0.000 0.190 3 N C 1.779 177.379 175.510 0.150 0.000 1.024 3 N CA 1.837 54.971 53.050 0.140 0.000 0.853 3 N CB -0.675 37.861 38.487 0.080 0.000 1.008 3 N HN 0.532 nan 8.380 nan 0.000 0.424 4 Q N -1.143 118.767 119.800 0.182 0.000 2.119 4 Q HA -0.085 5.336 4.340 1.802 0.000 0.201 4 Q C 1.713 177.851 176.000 0.230 0.000 0.972 4 Q CA 1.095 57.004 55.803 0.178 0.000 0.847 4 Q CB -0.244 28.613 28.738 0.198 0.000 0.903 4 Q HN 0.507 nan 8.270 nan 0.000 0.433 5 Y N 0.438 120.818 120.300 0.133 0.000 2.200 5 Y HA -0.162 4.444 4.550 0.094 0.000 0.290 5 Y C 1.570 177.529 175.900 0.098 0.000 1.137 5 Y CA 1.267 59.437 58.100 0.116 0.000 1.163 5 Y CB 0.062 38.583 38.460 0.101 0.000 0.988 5 Y HN 0.041 nan 8.280 nan 0.000 0.518 6 L N -1.425 119.902 121.223 0.174 0.000 2.109 6 L HA -0.213 5.208 4.340 1.802 0.000 0.207 6 L C 2.790 179.747 176.870 0.145 0.000 1.086 6 L CA 1.113 56.022 54.840 0.115 0.000 0.760 6 L CB -0.955 41.204 42.059 0.166 0.000 0.910 6 L HN 0.401 nan 8.230 nan 0.000 0.437 7 C N 0.754 120.127 119.300 0.121 0.000 2.413 7 C HA -0.115 5.426 4.460 1.802 0.000 0.276 7 C C 2.933 177.967 174.990 0.073 0.000 1.236 7 C CA 1.010 60.089 59.018 0.101 0.000 1.735 7 C CB -1.232 26.550 27.740 0.070 0.000 2.031 7 C HN 0.643 nan 8.230 nan 0.000 0.474 8 G N -0.225 108.593 108.800 0.031 0.000 2.469 8 G HA2 -0.249 4.792 3.960 1.802 0.000 0.219 8 G HA3 -0.249 4.792 3.960 1.802 0.000 0.219 8 G C 1.937 176.713 174.900 -0.206 0.000 1.150 8 G CA 1.282 46.355 45.100 -0.044 0.000 0.763 8 G HN 0.579 nan 8.290 nan 0.000 0.561 9 S N -0.418 115.139 115.700 -0.237 0.000 2.365 9 S HA -0.143 5.408 4.470 1.802 0.000 0.225 9 S C 2.115 176.540 174.600 -0.292 0.000 1.039 9 S CA 1.175 59.190 58.200 -0.309 0.000 1.033 9 S CB -0.400 62.602 63.200 -0.330 0.000 0.887 9 S HN 0.558 nan 8.310 nan 0.000 0.447 10 H N 0.441 119.435 119.070 -0.127 0.000 2.389 10 H HA 0.064 5.699 4.556 1.798 0.000 0.299 10 H C 2.184 177.446 175.328 -0.110 0.000 1.081 10 H CA 1.040 57.031 56.048 -0.095 0.000 1.345 10 H CB -0.327 29.398 29.762 -0.062 0.000 1.393 10 H HN 0.315 nan 8.280 nan 0.000 0.520 11 L N 0.718 121.930 121.223 -0.018 0.000 2.046 11 L HA -0.166 5.255 4.340 1.802 0.000 0.208 11 L C 2.837 179.594 176.870 -0.188 0.000 1.077 11 L CA 1.211 56.003 54.840 -0.079 0.000 0.747 11 L CB -0.403 41.624 42.059 -0.054 0.000 0.896 11 L HN 0.162 nan 8.230 nan 0.000 0.432 12 V N -2.944 116.801 119.914 -0.282 0.000 2.515 12 V HA -0.200 5.001 4.120 1.802 0.000 0.250 12 V C 2.014 178.016 176.094 -0.153 0.000 1.058 12 V CA 1.588 63.711 62.300 -0.294 0.000 1.064 12 V CB -0.731 30.925 31.823 -0.280 0.000 0.675 12 V HN 0.494 nan 8.190 nan 0.000 0.461 13 E N 1.606 121.736 120.200 -0.117 0.000 2.107 13 E HA -0.027 5.404 4.350 1.802 0.000 0.191 13 E C 2.382 178.983 176.600 0.002 0.000 0.982 13 E CA 1.245 57.623 56.400 -0.038 0.000 0.809 13 E CB -0.326 29.330 29.700 -0.073 0.000 0.756 13 E HN 0.713 nan 8.360 nan 0.000 0.459 14 A N 1.498 124.291 122.820 -0.046 0.000 1.929 14 A HA -0.078 5.323 4.320 1.802 0.000 0.216 14 A C 2.234 179.747 177.584 -0.118 0.000 1.176 14 A CA 0.705 52.713 52.037 -0.048 0.000 0.628 14 A CB -0.527 18.445 19.000 -0.046 0.000 0.816 14 A HN 0.092 nan 8.150 nan 0.000 0.444 15 L N -2.026 119.040 121.223 -0.263 0.000 2.046 15 L HA -0.215 5.206 4.340 1.802 0.000 0.208 15 L C 2.559 179.211 176.870 -0.363 0.000 1.077 15 L CA 1.865 56.407 54.840 -0.498 0.000 0.747 15 L CB -0.725 40.654 42.059 -1.132 0.000 0.896 15 L HN 0.577 nan 8.230 nan 0.000 0.432 16 Y N 1.107 121.239 120.300 -0.281 0.000 2.114 16 Y HA -0.301 5.331 4.550 1.802 0.000 0.282 16 Y C 2.313 178.219 175.900 0.011 0.000 1.165 16 Y CA 1.932 60.057 58.100 0.041 0.000 1.148 16 Y CB -0.232 38.285 38.460 0.095 0.000 0.972 16 Y HN 0.024 nan 8.280 nan 0.000 0.504 17 L N -1.668 119.533 121.223 -0.036 0.000 2.072 17 L HA -0.129 5.293 4.340 1.802 0.000 0.205 17 L C 2.265 179.064 176.870 -0.118 0.000 1.079 17 L CA 0.909 55.686 54.840 -0.106 0.000 0.752 17 L CB -1.142 40.905 42.059 -0.019 0.000 0.906 17 L HN 0.054 nan 8.230 nan 0.000 0.436 18 V N -0.347 119.511 119.914 -0.093 0.000 2.295 18 V HA -0.271 4.931 4.120 1.802 0.000 0.246 18 V C 2.608 178.660 176.094 -0.069 0.000 1.049 18 V CA 1.935 64.191 62.300 -0.074 0.000 1.024 18 V CB -0.652 31.129 31.823 -0.069 0.000 0.648 18 V HN 0.561 nan 8.190 nan 0.000 0.447 19 C N -0.118 119.139 119.300 -0.071 0.000 2.446 19 C HA 0.286 5.827 4.460 1.802 0.000 0.279 19 C C 2.186 177.157 174.990 -0.031 0.000 1.366 19 C CA 0.176 59.188 59.018 -0.010 0.000 1.763 19 C CB -1.515 26.278 27.740 0.089 0.000 1.929 19 C HN 0.854 nan 8.230 nan 0.000 0.509 20 G N 1.210 109.939 108.800 -0.119 0.000 2.660 20 G HA2 -0.366 4.675 3.960 1.802 0.000 0.321 20 G HA3 -0.366 4.675 3.960 1.802 0.000 0.321 20 G C 0.648 175.486 174.900 -0.103 0.000 1.246 20 G CA 0.852 45.860 45.100 -0.154 0.000 1.000 20 G HN 0.551 nan 8.290 nan 0.000 0.550 21 E N 1.129 121.295 120.200 -0.056 0.000 2.427 21 E HA 0.024 5.455 4.350 1.802 0.000 0.196 21 E C 2.617 179.215 176.600 -0.003 0.000 1.028 21 E CA 0.785 57.168 56.400 -0.028 0.000 0.864 21 E CB 0.020 29.708 29.700 -0.020 0.000 0.813 21 E HN 0.559 nan 8.360 nan 0.000 0.514 22 R N 0.558 121.066 120.500 0.013 0.000 2.161 22 R HA 0.113 5.534 4.340 1.802 0.000 0.213 22 R C 1.217 177.553 176.300 0.059 0.000 1.055 22 R CA 0.512 56.635 56.100 0.038 0.000 0.996 22 R CB -0.092 30.238 30.300 0.049 0.000 0.901 22 R HN 0.126 nan 8.270 nan 0.000 0.456 23 G N 0.854 109.707 108.800 0.089 0.000 2.741 23 G HA2 -0.195 4.846 3.960 1.802 0.000 0.222 23 G HA3 -0.195 4.846 3.960 1.802 0.000 0.222 23 G C -0.405 174.651 174.900 0.260 0.000 1.364 23 G CA -0.149 45.010 45.100 0.100 0.000 0.866 23 G HN 0.364 nan 8.290 nan 0.000 0.555 24 F N -3.902 116.069 119.950 0.035 0.000 2.770 24 F HA 0.770 6.372 4.527 1.790 0.000 0.313 24 F C -1.210 174.633 175.800 0.072 0.000 1.154 24 F CA -2.154 55.903 58.000 0.094 0.000 0.923 24 F CB 0.650 39.717 39.000 0.111 0.000 1.301 24 F HN 0.611 nan 8.300 nan 0.000 0.449 25 F N 1.768 121.864 119.950 0.243 0.000 2.443 25 F HA 0.545 6.150 4.527 1.796 0.000 0.335 25 F C -0.996 175.028 175.800 0.373 0.000 1.104 25 F CA -0.778 57.319 58.000 0.162 0.000 1.013 25 F CB 1.664 40.721 39.000 0.095 0.000 1.136 25 F HN 0.582 nan 8.300 nan 0.000 0.470 26 Y N 3.041 123.565 120.300 0.373 0.000 2.345 26 Y HA 0.474 6.073 4.550 1.749 0.000 0.331 26 Y C -0.706 175.340 175.900 0.242 0.000 0.959 26 Y CA -1.028 57.271 58.100 0.333 0.000 1.204 26 Y CB 1.052 39.711 38.460 0.332 0.000 1.135 26 Y HN 0.567 nan 8.280 nan 0.000 0.477 27 T N 5.914 120.209 114.554 -0.431 0.000 2.833 27 T HA 0.371 5.803 4.350 1.802 0.000 0.297 27 T C -2.170 172.173 174.700 -0.595 0.000 1.015 27 T CA -1.764 60.094 62.100 -0.403 0.000 0.963 27 T CB 1.617 70.414 68.868 -0.118 0.000 0.955 27 T HN 0.369 nan 8.240 nan 0.000 0.449 28 P HA -0.059 nan 4.420 nan 0.000 0.205 28 P C 0.108 177.358 177.300 -0.083 0.000 1.193 28 P CA 1.103 64.026 63.100 -0.295 0.000 0.929 28 P CB 0.180 31.850 31.700 -0.050 0.000 0.772 29 K N 0.135 120.518 120.400 -0.029 0.000 2.507 29 K HA 0.424 5.825 4.320 1.802 0.000 0.253 29 K C -0.901 175.691 176.600 -0.013 0.000 0.969 29 K CA -0.484 55.806 56.287 0.004 0.000 0.908 29 K CB 1.010 33.533 32.500 0.038 0.000 1.127 29 K HN 0.034 nan 8.250 nan 0.000 0.437 30 T N 0.000 114.540 114.554 -0.024 0.000 3.816 30 T HA 0.000 5.431 4.350 1.802 0.000 0.228 30 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 30 T CB 0.000 68.843 68.868 -0.043 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658