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 2olz_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.024 39.000 0.041 0.000 1.145 2 V N 1.921 121.958 119.914 0.205 0.000 2.343 2 V HA -0.319 3.801 4.120 0.000 0.000 0.247 2 V C 2.181 178.397 176.094 0.203 0.000 1.051 2 V CA 2.495 64.901 62.300 0.177 0.000 1.036 2 V CB -0.470 31.422 31.823 0.114 0.000 0.654 2 V HN 0.890 nan 8.190 nan 0.000 0.451 3 N N 0.925 119.732 118.700 0.177 0.000 2.094 3 N HA -0.303 4.437 4.740 0.000 0.000 0.191 3 N C 1.823 177.409 175.510 0.128 0.000 1.023 3 N CA 2.244 55.369 53.050 0.125 0.000 0.857 3 N CB -0.747 37.787 38.487 0.077 0.000 1.013 3 N HN 0.645 nan 8.380 nan 0.000 0.426 4 Q N -0.753 119.148 119.800 0.167 0.000 2.119 4 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 4 Q C 1.988 178.100 176.000 0.187 0.000 0.972 4 Q CA 1.260 57.159 55.803 0.159 0.000 0.847 4 Q CB -0.217 28.634 28.738 0.187 0.000 0.903 4 Q HN 0.641 nan 8.270 nan 0.000 0.433 5 H N 0.232 119.375 119.070 0.122 0.000 2.319 5 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 5 H C 1.729 177.106 175.328 0.082 0.000 1.092 5 H CA 2.047 58.155 56.048 0.099 0.000 1.302 5 H CB -0.151 29.660 29.762 0.080 0.000 1.373 5 H HN 0.242 nan 8.280 nan 0.000 0.497 6 L N -1.138 120.122 121.223 0.062 0.000 2.109 6 L HA -0.138 4.202 4.340 0.000 0.000 0.207 6 L C 2.941 179.873 176.870 0.103 0.000 1.086 6 L CA 0.892 55.755 54.840 0.038 0.000 0.760 6 L CB -0.719 41.409 42.059 0.115 0.000 0.910 6 L HN 0.456 nan 8.230 nan 0.000 0.437 7 C N 0.913 120.262 119.300 0.082 0.000 2.413 7 C HA -0.132 4.328 4.460 0.000 0.000 0.276 7 C C 2.914 177.935 174.990 0.053 0.000 1.236 7 C CA 1.151 60.213 59.018 0.073 0.000 1.735 7 C CB -1.199 26.574 27.740 0.054 0.000 2.031 7 C HN 0.641 nan 8.230 nan 0.000 0.474 8 G N -0.746 108.064 108.800 0.016 0.000 2.422 8 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 8 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 8 G C 1.919 176.658 174.900 -0.268 0.000 1.146 8 G CA 1.244 46.308 45.100 -0.060 0.000 0.769 8 G HN 0.619 nan 8.290 nan 0.000 0.547 9 S N -0.285 115.260 115.700 -0.259 0.000 2.370 9 S HA -0.188 4.282 4.470 0.000 0.000 0.226 9 S C 2.164 176.584 174.600 -0.301 0.000 1.033 9 S CA 1.597 59.605 58.200 -0.320 0.000 1.011 9 S CB -0.486 62.510 63.200 -0.341 0.000 0.852 9 S HN 0.586 nan 8.310 nan 0.000 0.457 10 H N 0.539 119.510 119.070 -0.166 0.000 2.395 10 H HA 0.104 4.660 4.556 -0.001 0.000 0.299 10 H C 2.226 177.465 175.328 -0.149 0.000 1.070 10 H CA 1.364 57.334 56.048 -0.129 0.000 1.356 10 H CB -0.287 29.422 29.762 -0.088 0.000 1.401 10 H HN 0.370 nan 8.280 nan 0.000 0.524 11 L N 0.104 121.300 121.223 -0.045 0.000 2.042 11 L HA -0.169 4.171 4.340 0.000 0.000 0.210 11 L C 2.667 179.377 176.870 -0.267 0.000 1.076 11 L CA 0.781 55.554 54.840 -0.112 0.000 0.749 11 L CB -0.403 41.633 42.059 -0.039 0.000 0.893 11 L HN 0.052 nan 8.230 nan 0.000 0.432 12 V N -0.174 119.507 119.914 -0.388 0.000 2.407 12 V HA -0.293 3.827 4.120 0.000 0.000 0.248 12 V C 2.514 178.395 176.094 -0.355 0.000 1.055 12 V CA 1.959 63.961 62.300 -0.497 0.000 1.049 12 V CB -0.448 31.112 31.823 -0.438 0.000 0.662 12 V HN 0.527 nan 8.190 nan 0.000 0.455 13 E N 0.319 120.384 120.200 -0.225 0.000 2.077 13 E HA -0.235 4.115 4.350 0.000 0.000 0.193 13 E C 2.215 178.774 176.600 -0.067 0.000 0.989 13 E CA 1.508 57.835 56.400 -0.121 0.000 0.800 13 E CB -0.163 29.462 29.700 -0.124 0.000 0.746 13 E HN 0.562 nan 8.360 nan 0.000 0.452 14 A N 1.043 123.800 122.820 -0.106 0.000 1.930 14 A HA -0.090 4.230 4.320 0.000 0.000 0.217 14 A C 2.230 179.729 177.584 -0.141 0.000 1.175 14 A CA 0.828 52.814 52.037 -0.084 0.000 0.627 14 A CB -0.549 18.409 19.000 -0.070 0.000 0.815 14 A HN 0.293 nan 8.150 nan 0.000 0.443 15 L N -2.071 118.971 121.223 -0.302 0.000 2.046 15 L HA -0.212 4.128 4.340 0.000 0.000 0.208 15 L C 2.570 179.280 176.870 -0.267 0.000 1.077 15 L CA 1.799 56.368 54.840 -0.452 0.000 0.747 15 L CB -0.633 40.793 42.059 -1.054 0.000 0.896 15 L HN 0.589 nan 8.230 nan 0.000 0.432 16 Y N 0.409 120.528 120.300 -0.302 0.000 2.181 16 Y HA -0.308 4.243 4.550 0.002 0.000 0.288 16 Y C 2.363 178.280 175.900 0.027 0.000 1.146 16 Y CA 1.703 59.831 58.100 0.048 0.000 1.164 16 Y CB -0.149 38.351 38.460 0.067 0.000 0.982 16 Y HN 0.046 nan 8.280 nan 0.000 0.515 17 L N -0.656 120.587 121.223 0.034 0.000 1.994 17 L HA -0.136 4.204 4.340 0.000 0.000 0.208 17 L C 2.464 179.286 176.870 -0.079 0.000 1.071 17 L CA 1.956 56.779 54.840 -0.030 0.000 0.745 17 L CB -1.150 40.922 42.059 0.022 0.000 0.892 17 L HN 0.213 nan 8.230 nan 0.000 0.431 18 V N -1.344 118.530 119.914 -0.066 0.000 2.719 18 V HA -0.226 3.894 4.120 0.000 0.000 0.252 18 V C 2.248 178.310 176.094 -0.054 0.000 1.065 18 V CA 1.733 63.999 62.300 -0.057 0.000 1.086 18 V CB -0.018 31.774 31.823 -0.053 0.000 0.700 18 V HN 0.725 nan 8.190 nan 0.000 0.467 19 C N 0.264 119.534 119.300 -0.050 0.000 2.495 19 C HA 0.429 4.889 4.460 0.000 0.000 0.275 19 C C 1.948 176.910 174.990 -0.047 0.000 1.392 19 C CA 0.136 59.148 59.018 -0.010 0.000 1.766 19 C CB -1.352 26.445 27.740 0.095 0.000 1.933 19 C HN 0.845 nan 8.230 nan 0.000 0.519 20 G N 1.236 109.958 108.800 -0.130 0.000 2.614 20 G HA2 -0.357 3.603 3.960 0.000 0.000 0.303 20 G HA3 -0.357 3.603 3.960 0.000 0.000 0.303 20 G C 0.618 175.442 174.900 -0.126 0.000 1.270 20 G CA 0.796 45.798 45.100 -0.163 0.000 0.988 20 G HN 0.504 nan 8.290 nan 0.000 0.551 21 E N 0.568 120.722 120.200 -0.077 0.000 2.338 21 E HA -0.057 4.293 4.350 0.000 0.000 0.197 21 E C 2.723 179.307 176.600 -0.026 0.000 1.007 21 E CA 0.852 57.224 56.400 -0.047 0.000 0.849 21 E CB -0.061 29.621 29.700 -0.030 0.000 0.774 21 E HN 0.484 nan 8.360 nan 0.000 0.506 22 R N 0.320 120.812 120.500 -0.014 0.000 2.096 22 R HA -0.037 4.303 4.340 0.000 0.000 0.235 22 R C 1.294 177.601 176.300 0.012 0.000 1.127 22 R CA 0.676 56.783 56.100 0.011 0.000 0.968 22 R CB -0.361 29.957 30.300 0.030 0.000 0.861 22 R HN 0.199 nan 8.270 nan 0.000 0.440 23 G N 0.213 109.020 108.800 0.011 0.000 2.698 23 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 23 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 23 G C -0.252 174.701 174.900 0.088 0.000 1.352 23 G CA 0.040 45.133 45.100 -0.011 0.000 0.879 23 G HN 0.386 nan 8.290 nan 0.000 0.567 24 F N -2.702 117.271 119.950 0.038 0.000 2.711 24 F HA 0.789 5.315 4.527 -0.001 0.000 0.313 24 F C -0.520 175.337 175.800 0.095 0.000 1.141 24 F CA -1.869 56.116 58.000 -0.025 0.000 0.941 24 F CB 1.067 40.008 39.000 -0.100 0.000 1.349 24 F HN 1.013 nan 8.300 nan 0.000 0.464 25 F N 0.867 121.015 119.950 0.330 0.000 2.449 25 F HA 0.619 5.146 4.527 0.000 0.000 0.342 25 F C -1.588 174.456 175.800 0.407 0.000 1.127 25 F CA -1.473 56.677 58.000 0.250 0.000 0.975 25 F CB 0.953 40.024 39.000 0.118 0.000 1.146 25 F HN 0.631 nan 8.300 nan 0.000 0.444 26 Y N 3.232 123.784 120.300 0.419 0.000 2.417 26 Y HA 0.531 5.081 4.550 0.001 0.000 0.336 26 Y C -0.730 175.318 175.900 0.246 0.000 0.961 26 Y CA -0.746 57.529 58.100 0.292 0.000 1.215 26 Y CB 1.289 39.923 38.460 0.290 0.000 1.120 26 Y HN 0.775 nan 8.280 nan 0.000 0.499 27 T N 8.479 122.896 114.554 -0.227 0.000 3.226 27 T HA 0.197 4.547 4.350 0.000 0.000 0.378 27 T C -1.679 172.836 174.700 -0.309 0.000 1.380 27 T CA -0.823 61.187 62.100 -0.151 0.000 1.396 27 T CB 0.749 69.658 68.868 0.069 0.000 1.044 27 T HN 0.538 nan 8.240 nan 0.000 0.586 28 P HA 0.127 nan 4.420 nan 0.000 0.233 28 P C 0.755 177.988 177.300 -0.111 0.000 1.167 28 P CA 0.769 63.663 63.100 -0.343 0.000 0.770 28 P CB -0.115 31.432 31.700 -0.256 0.000 0.837 29 K N 0.000 120.355 120.400 -0.075 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.273 56.287 -0.024 0.000 0.000 29 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000