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_B 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 0.000 175.842 175.800 0.069 0.000 0.967 1 F CA 0.000 58.023 58.000 0.039 0.000 1.383 1 F CB 0.000 39.029 39.000 0.048 0.000 1.145 2 V N 1.841 121.870 119.914 0.192 0.000 2.427 2 V HA -0.281 3.840 4.120 0.002 0.000 0.248 2 V C 2.139 178.371 176.094 0.231 0.000 1.051 2 V CA 2.335 64.744 62.300 0.181 0.000 1.048 2 V CB -0.468 31.419 31.823 0.107 0.000 0.666 2 V HN 0.870 nan 8.190 nan 0.000 0.456 3 N N 2.287 121.107 118.700 0.201 0.000 2.061 3 N HA -0.305 4.436 4.740 0.002 0.000 0.193 3 N C 1.729 177.332 175.510 0.154 0.000 1.030 3 N CA 2.344 55.484 53.050 0.150 0.000 0.856 3 N CB -0.909 37.640 38.487 0.103 0.000 1.023 3 N HN 0.748 nan 8.380 nan 0.000 0.424 4 Q N -1.877 118.034 119.800 0.184 0.000 2.378 4 Q HA -0.061 4.280 4.340 0.002 0.000 0.205 4 Q C 1.608 177.731 176.000 0.205 0.000 0.954 4 Q CA 0.519 56.418 55.803 0.160 0.000 0.901 4 Q CB -0.510 28.310 28.738 0.137 0.000 0.981 4 Q HN 0.459 nan 8.270 nan 0.000 0.483 5 Y N 2.001 122.371 120.300 0.117 0.000 2.200 5 Y HA -0.105 4.446 4.550 0.002 0.000 0.290 5 Y C 1.823 177.769 175.900 0.076 0.000 1.137 5 Y CA 1.262 59.420 58.100 0.097 0.000 1.163 5 Y CB -0.045 38.465 38.460 0.083 0.000 0.988 5 Y HN 0.015 nan 8.280 nan 0.000 0.518 6 L N -1.274 120.029 121.223 0.133 0.000 2.093 6 L HA -0.236 4.105 4.340 0.002 0.000 0.208 6 L C 2.827 179.759 176.870 0.103 0.000 1.085 6 L CA 1.248 56.131 54.840 0.071 0.000 0.755 6 L CB -0.920 41.229 42.059 0.150 0.000 0.904 6 L HN 0.434 nan 8.230 nan 0.000 0.435 7 C N 0.602 119.964 119.300 0.104 0.000 2.413 7 C HA -0.130 4.331 4.460 0.002 0.000 0.276 7 C C 2.917 177.936 174.990 0.049 0.000 1.236 7 C CA 1.057 60.132 59.018 0.095 0.000 1.735 7 C CB -1.238 26.539 27.740 0.061 0.000 2.031 7 C HN 0.645 nan 8.230 nan 0.000 0.474 8 G N -0.384 108.415 108.800 -0.002 0.000 2.469 8 G HA2 -0.299 3.662 3.960 0.002 0.000 0.219 8 G HA3 -0.299 3.662 3.960 0.002 0.000 0.219 8 G C 1.931 176.696 174.900 -0.224 0.000 1.150 8 G CA 1.458 46.521 45.100 -0.062 0.000 0.763 8 G HN 0.684 nan 8.290 nan 0.000 0.561 9 S N -0.192 115.340 115.700 -0.280 0.000 2.383 9 S HA -0.191 4.280 4.470 0.002 0.000 0.229 9 S C 2.149 176.539 174.600 -0.349 0.000 1.030 9 S CA 1.673 59.657 58.200 -0.360 0.000 1.002 9 S CB -0.562 62.402 63.200 -0.393 0.000 0.829 9 S HN 0.590 nan 8.310 nan 0.000 0.467 10 H N 0.599 119.579 119.070 -0.151 0.000 2.395 10 H HA 0.120 4.676 4.556 -0.001 0.000 0.299 10 H C 2.190 177.435 175.328 -0.139 0.000 1.070 10 H CA 1.405 57.382 56.048 -0.119 0.000 1.356 10 H CB -0.242 29.471 29.762 -0.081 0.000 1.401 10 H HN 0.386 nan 8.280 nan 0.000 0.524 11 L N 0.869 122.061 121.223 -0.051 0.000 2.056 11 L HA -0.145 4.196 4.340 0.002 0.000 0.207 11 L C 2.819 179.539 176.870 -0.249 0.000 1.078 11 L CA 0.980 55.752 54.840 -0.114 0.000 0.749 11 L CB -0.331 41.683 42.059 -0.075 0.000 0.901 11 L HN 0.151 nan 8.230 nan 0.000 0.433 12 V N -3.009 116.699 119.914 -0.343 0.000 2.407 12 V HA -0.219 3.902 4.120 0.002 0.000 0.248 12 V C 2.015 177.950 176.094 -0.265 0.000 1.055 12 V CA 1.568 63.624 62.300 -0.407 0.000 1.049 12 V CB -0.687 30.905 31.823 -0.384 0.000 0.662 12 V HN 0.455 nan 8.190 nan 0.000 0.455 13 E N 1.284 121.375 120.200 -0.181 0.000 2.072 13 E HA -0.084 4.267 4.350 0.002 0.000 0.191 13 E C 2.429 179.008 176.600 -0.036 0.000 0.985 13 E CA 1.350 57.698 56.400 -0.087 0.000 0.801 13 E CB -0.400 29.244 29.700 -0.093 0.000 0.750 13 E HN 0.722 nan 8.360 nan 0.000 0.452 14 A N 1.347 124.115 122.820 -0.088 0.000 1.902 14 A HA -0.155 4.166 4.320 0.002 0.000 0.217 14 A C 2.212 179.694 177.584 -0.169 0.000 1.181 14 A CA 0.989 52.972 52.037 -0.089 0.000 0.623 14 A CB -0.674 18.277 19.000 -0.081 0.000 0.818 14 A HN 0.125 nan 8.150 nan 0.000 0.443 15 L N -2.008 119.003 121.223 -0.354 0.000 2.042 15 L HA -0.242 4.099 4.340 0.002 0.000 0.210 15 L C 2.601 179.226 176.870 -0.409 0.000 1.076 15 L CA 2.027 56.514 54.840 -0.588 0.000 0.749 15 L CB -0.710 40.594 42.059 -1.258 0.000 0.893 15 L HN 0.614 nan 8.230 nan 0.000 0.432 16 Y N 0.739 120.826 120.300 -0.356 0.000 2.114 16 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 16 Y C 2.331 178.241 175.900 0.017 0.000 1.165 16 Y CA 1.756 59.889 58.100 0.056 0.000 1.148 16 Y CB -0.228 38.288 38.460 0.094 0.000 0.972 16 Y HN 0.007 nan 8.280 nan 0.000 0.504 17 L N -0.701 120.509 121.223 -0.022 0.000 2.072 17 L HA -0.144 4.197 4.340 0.002 0.000 0.205 17 L C 2.545 179.350 176.870 -0.109 0.000 1.079 17 L CA 1.238 56.028 54.840 -0.083 0.000 0.752 17 L CB -0.864 41.202 42.059 0.012 0.000 0.906 17 L HN 0.315 nan 8.230 nan 0.000 0.436 18 V N -4.260 115.596 119.914 -0.097 0.000 2.379 18 V HA -0.184 3.936 4.120 0.002 0.000 0.245 18 V C 2.300 178.351 176.094 -0.071 0.000 1.044 18 V CA 1.298 63.550 62.300 -0.079 0.000 1.036 18 V CB -0.961 30.817 31.823 -0.076 0.000 0.664 18 V HN 0.454 nan 8.190 nan 0.000 0.453 19 C N 1.038 120.296 119.300 -0.069 0.000 2.450 19 C HA 0.409 4.870 4.460 0.002 0.000 0.279 19 C C 2.304 177.274 174.990 -0.034 0.000 1.335 19 C CA 0.590 59.602 59.018 -0.010 0.000 1.749 19 C CB -1.471 26.325 27.740 0.093 0.000 1.963 19 C HN 1.105 nan 8.230 nan 0.000 0.501 20 G N 0.976 109.706 108.800 -0.117 0.000 2.591 20 G HA2 -0.433 3.528 3.960 0.002 0.000 0.298 20 G HA3 -0.433 3.528 3.960 0.002 0.000 0.298 20 G C 0.967 175.802 174.900 -0.108 0.000 1.195 20 G CA 0.755 45.761 45.100 -0.156 0.000 0.989 20 G HN 0.513 nan 8.290 nan 0.000 0.551 21 E N 1.099 121.263 120.200 -0.061 0.000 2.153 21 E HA -0.153 4.198 4.350 0.002 0.000 0.194 21 E C 2.487 179.085 176.600 -0.002 0.000 0.988 21 E CA 1.439 57.822 56.400 -0.029 0.000 0.811 21 E CB -0.197 29.492 29.700 -0.018 0.000 0.746 21 E HN 0.663 nan 8.360 nan 0.000 0.466 22 R N 0.508 121.016 120.500 0.013 0.000 2.189 22 R HA 0.101 4.442 4.340 0.002 0.000 0.223 22 R C 1.357 177.696 176.300 0.066 0.000 1.092 22 R CA 0.426 56.552 56.100 0.043 0.000 0.989 22 R CB -0.546 29.788 30.300 0.058 0.000 0.876 22 R HN 0.253 nan 8.270 nan 0.000 0.457 23 G N 1.443 110.286 108.800 0.071 0.000 2.796 23 G HA2 -0.243 3.718 3.960 0.002 0.000 0.226 23 G HA3 -0.243 3.718 3.960 0.002 0.000 0.226 23 G C -0.303 174.714 174.900 0.195 0.000 1.381 23 G CA -0.038 45.102 45.100 0.067 0.000 0.867 23 G HN 0.404 nan 8.290 nan 0.000 0.552 24 F N -2.612 117.368 119.950 0.050 0.000 2.711 24 F HA 0.814 5.341 4.527 0.000 0.000 0.313 24 F C -0.551 175.293 175.800 0.072 0.000 1.141 24 F CA -1.961 56.031 58.000 -0.014 0.000 0.941 24 F CB 0.945 39.857 39.000 -0.146 0.000 1.349 24 F HN 1.052 nan 8.300 nan 0.000 0.464 25 F N 0.689 120.817 119.950 0.296 0.000 2.495 25 F HA 0.714 5.243 4.527 0.003 0.000 0.327 25 F C -1.714 174.307 175.800 0.368 0.000 1.103 25 F CA -1.662 56.452 58.000 0.190 0.000 0.949 25 F CB 1.299 40.361 39.000 0.103 0.000 1.142 25 F HN 0.655 nan 8.300 nan 0.000 0.457 26 Y N 2.930 123.381 120.300 0.252 0.000 2.338 26 Y HA 0.555 5.107 4.550 0.004 0.000 0.328 26 Y C -0.738 175.278 175.900 0.192 0.000 0.965 26 Y CA -0.819 57.405 58.100 0.206 0.000 1.208 26 Y CB 1.559 40.169 38.460 0.250 0.000 1.132 26 Y HN 0.880 nan 8.280 nan 0.000 0.469 27 T N 4.765 119.078 114.554 -0.401 0.000 2.963 27 T HA 0.339 4.690 4.350 0.002 0.000 0.328 27 T C -2.219 172.213 174.700 -0.446 0.000 1.048 27 T CA -2.008 59.923 62.100 -0.282 0.000 1.033 27 T CB 1.534 70.391 68.868 -0.019 0.000 1.010 27 T HN 0.385 nan 8.240 nan 0.000 0.469 28 P HA -0.078 nan 4.420 nan 0.000 0.217 28 P C 0.330 177.574 177.300 -0.094 0.000 1.151 28 P CA 1.100 64.052 63.100 -0.246 0.000 0.849 28 P CB 0.161 31.843 31.700 -0.029 0.000 0.787 29 K N 0.750 121.117 120.400 -0.055 0.000 2.270 29 K HA 0.436 4.757 4.320 0.002 0.000 0.276 29 K C 0.608 177.202 176.600 -0.010 0.000 1.023 29 K CA 0.548 56.827 56.287 -0.013 0.000 0.955 29 K CB 0.416 32.917 32.500 0.001 0.000 0.975 29 K HN 0.225 nan 8.250 nan 0.000 0.471 30 T N 0.000 114.557 114.554 0.004 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.106 62.100 0.010 0.000 1.349 30 T CB 0.000 68.876 68.868 0.014 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658