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 1vzm_1_A DATA FIRST_RESID 3 DATA SEQUENCE KELTLAQTXS LRXVCXTNMA CDXMADAQGI VAAYQAFYGP IPF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.043 0.000 0.988 3 K CA 0.000 56.309 56.287 0.037 0.000 0.838 3 K CB 0.000 32.518 32.500 0.030 0.000 1.064 4 E N 1.420 121.637 120.200 0.029 0.000 2.392 4 E HA 0.170 4.520 4.350 0.000 0.000 0.264 4 E C -0.613 176.000 176.600 0.022 0.000 1.024 4 E CA 0.033 56.447 56.400 0.024 0.000 0.903 4 E CB 0.407 30.114 29.700 0.011 0.000 0.963 4 E HN 0.201 nan 8.360 nan 0.000 0.432 5 L N 2.210 123.445 121.223 0.021 0.000 2.399 5 L HA 0.307 4.647 4.340 0.000 0.000 0.266 5 L C 0.868 177.708 176.870 -0.050 0.000 1.114 5 L CA -0.833 54.003 54.840 -0.006 0.000 0.804 5 L CB 0.911 42.983 42.059 0.022 0.000 1.146 5 L HN 0.659 nan 8.230 nan 0.000 0.451 6 T N -1.305 113.185 114.554 -0.107 0.000 2.766 6 T HA 0.224 4.574 4.350 0.000 0.000 0.295 6 T C 1.327 175.970 174.700 -0.094 0.000 1.024 6 T CA -0.610 61.430 62.100 -0.101 0.000 1.018 6 T CB 0.768 69.559 68.868 -0.128 0.000 1.002 6 T HN 0.466 nan 8.240 nan 0.000 0.532 7 L N 0.982 122.162 121.223 -0.072 0.000 2.042 7 L HA -0.066 4.275 4.340 0.000 0.000 0.210 7 L C 3.187 180.010 176.870 -0.077 0.000 1.076 7 L CA 1.766 56.571 54.840 -0.059 0.000 0.749 7 L CB -1.039 40.993 42.059 -0.044 0.000 0.893 7 L HN 0.942 nan 8.230 nan 0.000 0.432 8 A N -0.769 121.990 122.820 -0.102 0.000 1.930 8 A HA -0.214 4.106 4.320 0.000 0.000 0.217 8 A C 2.230 179.719 177.584 -0.159 0.000 1.175 8 A CA 1.306 53.274 52.037 -0.114 0.000 0.627 8 A CB -0.376 18.552 19.000 -0.121 0.000 0.815 8 A HN 0.452 nan 8.150 nan 0.000 0.443 9 Q N -0.329 119.319 119.800 -0.253 0.000 2.020 9 Q HA -0.075 4.266 4.340 0.000 0.000 0.202 9 Q C 0.812 176.737 176.000 -0.125 0.000 0.982 9 Q CA 1.329 56.886 55.803 -0.408 0.000 0.838 9 Q CB -0.456 27.855 28.738 -0.713 0.000 0.899 9 Q HN 0.601 nan 8.270 nan 0.000 0.423 13 L N 1.660 122.840 121.223 -0.071 0.000 2.056 13 L HA 0.151 4.491 4.340 0.000 0.000 0.207 13 L C 1.969 178.830 176.870 -0.015 0.000 1.078 13 L CA 1.007 55.749 54.840 -0.163 0.000 0.749 13 L CB -0.568 41.364 42.059 -0.212 0.000 0.901 13 L HN 0.280 nan 8.230 nan 0.000 0.433 20 N N 1.421 120.098 118.700 -0.038 0.000 2.626 20 N HA 0.412 5.152 4.740 0.000 0.000 0.249 20 N C 0.843 176.260 175.510 -0.155 0.000 1.021 20 N CA -0.726 52.259 53.050 -0.107 0.000 0.886 20 N CB 1.458 39.869 38.487 -0.127 0.000 1.149 20 N HN 0.324 nan 8.380 nan 0.000 0.517 21 M N 2.533 122.066 119.600 -0.112 0.000 2.202 21 M HA -0.144 4.336 4.480 0.000 0.000 0.262 21 M C 1.331 177.561 176.300 -0.117 0.000 1.063 21 M CA 1.665 56.914 55.300 -0.084 0.000 1.097 21 M CB 0.134 32.705 32.600 -0.048 0.000 1.382 21 M HN 0.608 nan 8.290 nan 0.000 0.413 22 A N -0.888 121.810 122.820 -0.204 0.000 1.897 22 A HA -0.177 4.144 4.320 0.000 0.000 0.215 22 A C 2.247 179.638 177.584 -0.321 0.000 1.181 22 A CA 1.430 53.354 52.037 -0.187 0.000 0.620 22 A CB -1.427 17.508 19.000 -0.109 0.000 0.821 22 A HN 0.685 nan 8.150 nan 0.000 0.443 23 C N -0.151 118.658 119.300 -0.818 0.000 2.413 23 C HA -0.066 4.394 4.460 0.000 0.000 0.276 23 C C 1.509 176.458 174.990 -0.069 0.000 1.236 23 C CA 0.488 59.203 59.018 -0.505 0.000 1.735 23 C CB -1.254 26.219 27.740 -0.445 0.000 2.031 23 C HN 0.602 nan 8.230 nan 0.000 0.474 27 A N 0.805 123.693 122.820 0.113 0.000 2.172 27 A HA -0.067 4.253 4.320 0.000 0.000 0.216 27 A C 1.304 178.929 177.584 0.069 0.000 1.154 27 A CA 1.702 53.798 52.037 0.100 0.000 0.701 27 A CB -0.645 18.415 19.000 0.101 0.000 0.789 27 A HN 0.685 nan 8.150 nan 0.000 0.465 28 D N 0.192 120.627 120.400 0.058 0.000 2.097 28 D HA -0.082 4.559 4.640 0.000 0.000 0.195 28 D C 1.971 178.296 176.300 0.040 0.000 0.989 28 D CA 1.767 55.793 54.000 0.043 0.000 0.827 28 D CB -0.003 40.818 40.800 0.035 0.000 0.966 28 D HN 0.491 nan 8.370 nan 0.000 0.456 29 A N 0.223 123.069 122.820 0.044 0.000 2.167 29 A HA 0.005 4.325 4.320 0.000 0.000 0.208 29 A C 1.878 179.487 177.584 0.042 0.000 1.198 29 A CA 0.111 52.170 52.037 0.037 0.000 0.863 29 A CB 0.141 19.161 19.000 0.032 0.000 0.904 29 A HN 0.103 nan 8.150 nan 0.000 0.484 30 Q N -0.253 119.579 119.800 0.054 0.000 2.360 30 Q HA 0.388 4.728 4.340 0.000 0.000 0.202 30 Q C 0.685 176.723 176.000 0.064 0.000 0.915 30 Q CA 0.632 56.468 55.803 0.056 0.000 0.943 30 Q CB -0.003 28.774 28.738 0.064 0.000 1.064 30 Q HN 0.862 nan 8.270 nan 0.000 0.511 31 G N 0.741 109.580 108.800 0.065 0.000 2.758 31 G HA2 -0.273 3.687 3.960 0.000 0.000 0.686 31 G HA3 -0.273 3.687 3.960 0.000 0.000 0.686 31 G C 0.006 174.962 174.900 0.092 0.000 1.389 31 G CA -0.191 44.950 45.100 0.067 0.000 0.845 31 G HN 0.285 nan 8.290 nan 0.000 0.572 32 I N 0.777 121.402 120.570 0.091 0.000 2.353 32 I HA -0.012 4.158 4.170 0.000 0.000 0.248 32 I C 2.666 178.881 176.117 0.164 0.000 1.119 32 I CA 2.131 63.503 61.300 0.120 0.000 1.417 32 I CB -0.312 37.742 38.000 0.089 0.000 1.078 32 I HN 0.572 nan 8.210 nan 0.000 0.421 33 V N 1.262 121.253 119.914 0.127 0.000 2.295 33 V HA -0.258 3.863 4.120 0.000 0.000 0.246 33 V C 2.716 178.917 176.094 0.178 0.000 1.049 33 V CA 1.919 64.306 62.300 0.144 0.000 1.024 33 V CB -1.540 30.340 31.823 0.094 0.000 0.648 33 V HN 0.550 nan 8.190 nan 0.000 0.447 34 A N -0.459 122.440 122.820 0.132 0.000 2.014 34 A HA 0.095 4.415 4.320 0.000 0.000 0.218 34 A C 2.354 180.020 177.584 0.136 0.000 1.163 34 A CA 1.594 53.696 52.037 0.107 0.000 0.652 34 A CB -0.531 18.510 19.000 0.067 0.000 0.808 34 A HN 0.534 nan 8.150 nan 0.000 0.449 35 A N -1.039 121.895 122.820 0.190 0.000 1.873 35 A HA -0.063 4.257 4.320 0.000 0.000 0.215 35 A C 2.081 179.896 177.584 0.385 0.000 1.186 35 A CA 1.543 53.745 52.037 0.275 0.000 0.616 35 A CB -0.928 18.232 19.000 0.268 0.000 0.823 35 A HN 0.671 nan 8.150 nan 0.000 0.442 36 Y N 0.507 120.963 120.300 0.260 0.000 2.040 36 Y HA -0.336 4.214 4.550 -0.000 0.000 0.275 36 Y C 2.587 178.694 175.900 0.345 0.000 1.171 36 Y CA 2.638 60.937 58.100 0.331 0.000 1.123 36 Y CB -0.542 38.010 38.460 0.153 0.000 0.963 36 Y HN 0.419 nan 8.280 nan 0.000 0.493 37 Q N -0.497 119.446 119.800 0.237 0.000 2.170 37 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 37 Q C 2.458 178.426 176.000 -0.053 0.000 0.976 37 Q CA 1.128 56.982 55.803 0.085 0.000 0.858 37 Q CB -0.346 28.462 28.738 0.117 0.000 0.907 37 Q HN 0.652 nan 8.270 nan 0.000 0.433 38 A N -0.032 122.745 122.820 -0.072 0.000 1.940 38 A HA -0.173 4.147 4.320 0.000 0.000 0.219 38 A C 1.607 178.896 177.584 -0.493 0.000 1.176 38 A CA 1.297 53.173 52.037 -0.269 0.000 0.631 38 A CB -0.550 18.264 19.000 -0.310 0.000 0.814 38 A HN 0.351 nan 8.150 nan 0.000 0.446 39 F N -3.292 116.482 119.950 -0.295 0.000 2.446 39 F HA 0.115 4.642 4.527 0.001 0.000 0.292 39 F C 1.551 176.821 175.800 -0.883 0.000 1.096 39 F CA 0.844 58.467 58.000 -0.629 0.000 1.438 39 F CB 0.097 38.599 39.000 -0.829 0.000 1.107 39 F HN 0.243 nan 8.300 nan 0.000 0.546 40 Y N -0.466 119.673 120.300 -0.269 0.000 2.527 40 Y HA 0.487 5.037 4.550 0.000 0.000 0.247 40 Y C 1.027 176.764 175.900 -0.271 0.000 1.138 40 Y CA -0.017 57.852 58.100 -0.384 0.000 1.228 40 Y CB 0.483 38.378 38.460 -0.941 0.000 1.252 40 Y HN 0.017 nan 8.280 nan 0.000 0.531 41 G N 1.340 110.083 108.800 -0.094 0.000 2.710 41 G HA2 -0.164 3.796 3.960 0.000 0.000 0.668 41 G HA3 -0.164 3.796 3.960 0.000 0.000 0.668 41 G C -2.919 172.012 174.900 0.052 0.000 1.320 41 G CA -1.294 43.794 45.100 -0.021 0.000 0.860 41 G HN -0.087 nan 8.290 nan 0.000 0.538 42 P HA 0.302 nan 4.420 nan 0.000 0.265 42 P C 0.886 178.218 177.300 0.053 0.000 1.193 42 P CA 0.216 63.343 63.100 0.044 0.000 0.765 42 P CB 0.138 31.844 31.700 0.011 0.000 0.823 43 I N 2.404 122.975 120.570 0.001 0.000 2.752 43 I HA 0.074 4.244 4.170 0.000 0.000 0.289 43 I C -1.215 174.700 176.117 -0.336 0.000 1.197 43 I CA -1.253 59.889 61.300 -0.264 0.000 1.432 43 I CB -0.260 37.450 38.000 -0.483 0.000 1.359 43 I HN 0.260 nan 8.210 nan 0.000 0.571 44 P HA 0.095 nan 4.420 nan 0.000 0.245 44 P C 0.097 177.338 177.300 -0.098 0.000 1.203 44 P CA 0.443 63.432 63.100 -0.185 0.000 0.792 44 P CB 0.056 31.696 31.700 -0.100 0.000 0.997 45 F N 0.000 119.948 119.950 -0.003 0.000 2.286 45 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 45 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 45 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574