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 1qvf_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.065 176.117 -0.087 0.000 1.063 12 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 13 P HA 0.022 nan 4.420 nan 0.000 0.261 13 P C 0.709 177.882 177.300 -0.211 0.000 1.173 13 P CA 0.682 63.705 63.100 -0.128 0.000 0.760 13 P CB 0.677 32.247 31.700 -0.216 0.000 0.783 14 E N 2.556 122.720 120.200 -0.060 0.000 2.107 14 E HA -0.136 4.214 4.350 0.000 0.000 0.191 14 E C 1.698 178.278 176.600 -0.034 0.000 0.982 14 E CA 0.846 57.224 56.400 -0.037 0.000 0.809 14 E CB -0.298 29.427 29.700 0.042 0.000 0.756 14 E HN 0.708 nan 8.360 nan 0.000 0.459 15 W N 2.018 123.318 121.300 -0.000 0.000 2.364 15 W HA -0.131 4.529 4.660 -0.000 0.000 0.281 15 W C 1.137 177.656 176.519 -0.000 0.000 1.219 15 W CA 0.646 57.991 57.345 -0.000 0.000 1.220 15 W CB -0.492 28.968 29.460 -0.000 0.000 1.127 15 W HN -0.069 nan 8.180 nan 0.000 0.556 16 K N 0.746 120.543 120.400 -1.005 0.000 2.155 16 K HA -0.115 4.205 4.320 0.000 0.000 0.203 16 K C 2.315 178.687 176.600 -0.379 0.000 1.052 16 K CA 1.544 57.266 56.287 -0.942 0.000 0.948 16 K CB -0.239 31.635 32.500 -1.043 0.000 0.728 16 K HN 0.250 nan 8.250 nan 0.000 0.448 17 Q N 0.603 120.244 119.800 -0.264 0.000 2.123 17 Q HA -0.122 4.218 4.340 0.000 0.000 0.199 17 Q C 1.722 177.677 176.000 -0.074 0.000 0.966 17 Q CA 1.142 56.862 55.803 -0.138 0.000 0.845 17 Q CB 0.157 28.835 28.738 -0.100 0.000 0.907 17 Q HN 0.349 nan 8.270 nan 0.000 0.439 18 E N 0.511 120.687 120.200 -0.040 0.000 2.107 18 E HA -0.202 4.148 4.350 0.000 0.000 0.191 18 E C 1.803 178.414 176.600 0.019 0.000 0.982 18 E CA 0.873 57.279 56.400 0.010 0.000 0.809 18 E CB 0.110 29.844 29.700 0.056 0.000 0.756 18 E HN 0.209 nan 8.360 nan 0.000 0.459 19 E N 0.895 121.109 120.200 0.022 0.000 2.051 19 E HA -0.147 4.203 4.350 0.000 0.000 0.192 19 E C 1.979 178.579 176.600 0.001 0.000 0.991 19 E CA 0.933 57.357 56.400 0.041 0.000 0.799 19 E CB -0.123 29.623 29.700 0.076 0.000 0.748 19 E HN -0.005 nan 8.360 nan 0.000 0.449 20 V N 1.698 121.589 119.914 -0.039 0.000 2.688 20 V HA -0.244 3.876 4.120 0.000 0.000 0.256 20 V C 1.591 177.673 176.094 -0.020 0.000 1.084 20 V CA 2.019 64.297 62.300 -0.037 0.000 1.103 20 V CB -0.535 31.252 31.823 -0.060 0.000 0.688 20 V HN 0.312 nan 8.190 nan 0.000 0.480 21 D N 0.330 120.722 120.400 -0.013 0.000 2.146 21 D HA 0.006 4.646 4.640 0.000 0.000 0.209 21 D C 2.311 178.614 176.300 0.004 0.000 0.973 21 D CA 1.451 55.447 54.000 -0.005 0.000 0.860 21 D CB -0.206 40.593 40.800 -0.003 0.000 1.015 21 D HN 0.394 nan 8.370 nan 0.000 0.465 22 A N 1.316 124.144 122.820 0.013 0.000 1.948 22 A HA -0.186 4.134 4.320 0.000 0.000 0.220 22 A C 2.359 179.952 177.584 0.015 0.000 1.177 22 A CA 1.133 53.181 52.037 0.018 0.000 0.636 22 A CB -0.843 18.175 19.000 0.030 0.000 0.815 22 A HN 0.219 nan 8.150 nan 0.000 0.449 23 I N -0.749 119.829 120.570 0.014 0.000 2.202 23 I HA -0.192 3.978 4.170 0.000 0.000 0.242 23 I C 2.275 178.396 176.117 0.006 0.000 1.091 23 I CA 1.102 62.408 61.300 0.011 0.000 1.368 23 I CB -0.342 37.663 38.000 0.009 0.000 1.058 23 I HN 0.150 nan 8.210 nan 0.000 0.410 24 V N 0.608 120.523 119.914 0.001 0.000 2.626 24 V HA -0.249 3.871 4.120 0.000 0.000 0.252 24 V C 2.354 178.449 176.094 0.002 0.000 1.067 24 V CA 1.656 63.955 62.300 -0.001 0.000 1.081 24 V CB -0.566 31.255 31.823 -0.005 0.000 0.686 24 V HN 0.419 nan 8.190 nan 0.000 0.468 25 E N -0.322 119.881 120.200 0.004 0.000 2.028 25 E HA -0.203 4.147 4.350 0.000 0.000 0.191 25 E C 2.270 178.874 176.600 0.005 0.000 0.988 25 E CA 1.456 57.859 56.400 0.005 0.000 0.799 25 E CB -0.152 29.552 29.700 0.007 0.000 0.755 25 E HN 0.508 nan 8.360 nan 0.000 0.447 26 M N 0.231 119.835 119.600 0.007 0.000 2.374 26 M HA -0.115 4.365 4.480 0.000 0.000 0.264 26 M C 2.074 178.377 176.300 0.006 0.000 1.067 26 M CA 0.978 56.282 55.300 0.007 0.000 1.103 26 M CB -0.044 32.561 32.600 0.010 0.000 1.402 26 M HN 0.164 nan 8.290 nan 0.000 0.444 27 I N -0.425 120.148 120.570 0.005 0.000 2.546 27 I HA -0.201 3.969 4.170 0.000 0.000 0.255 27 I C 2.124 178.243 176.117 0.002 0.000 1.163 27 I CA 1.083 62.385 61.300 0.003 0.000 1.457 27 I CB -0.233 37.768 38.000 0.002 0.000 1.092 27 I HN 0.347 nan 8.210 nan 0.000 0.434 28 E N 0.457 120.658 120.200 0.002 0.000 2.112 28 E HA -0.071 4.279 4.350 0.000 0.000 0.190 28 E C 1.148 177.749 176.600 0.002 0.000 0.979 28 E CA 0.680 57.081 56.400 0.002 0.000 0.814 28 E CB 0.293 29.993 29.700 0.001 0.000 0.762 28 E HN 0.455 nan 8.360 nan 0.000 0.460 64 N N 0.064 118.781 118.700 0.029 0.000 2.104 64 N HA -0.193 4.547 4.740 0.000 0.000 0.190 64 N C 1.307 176.823 175.510 0.010 0.000 1.024 64 N CA 2.036 55.096 53.050 0.018 0.000 0.853 64 N CB -0.022 38.474 38.487 0.015 0.000 1.008 64 N HN 0.642 nan 8.380 nan 0.000 0.424 65 T N 0.322 114.881 114.554 0.008 0.000 2.803 65 T HA -0.077 4.273 4.350 0.000 0.000 0.269 65 T C 1.929 176.619 174.700 -0.017 0.000 1.052 65 T CA 0.808 62.904 62.100 -0.006 0.000 1.136 65 T CB -0.456 68.407 68.868 -0.009 0.000 0.864 65 T HN 0.162 nan 8.240 nan 0.000 0.467 66 L N -0.019 121.196 121.223 -0.013 0.000 2.179 66 L HA 0.157 4.497 4.340 0.000 0.000 0.208 66 L C 2.668 179.531 176.870 -0.012 0.000 1.096 66 L CA 0.704 55.529 54.840 -0.025 0.000 0.779 66 L CB -0.557 41.492 42.059 -0.016 0.000 0.922 66 L HN 0.266 nan 8.230 nan 0.000 0.443 67 L N -0.384 120.839 121.223 0.000 0.000 2.044 67 L HA -0.137 4.203 4.340 0.000 0.000 0.205 67 L C 2.391 179.259 176.870 -0.003 0.000 1.075 67 L CA 1.222 56.063 54.840 0.002 0.000 0.747 67 L CB -0.622 41.442 42.059 0.008 0.000 0.903 67 L HN 0.242 nan 8.230 nan 0.000 0.435 68 E N 0.039 120.237 120.200 -0.004 0.000 2.209 68 E HA -0.257 4.093 4.350 0.000 0.000 0.196 68 E C 2.167 178.760 176.600 -0.012 0.000 0.993 68 E CA 0.844 57.240 56.400 -0.006 0.000 0.819 68 E CB -0.060 29.636 29.700 -0.006 0.000 0.745 68 E HN 0.228 nan 8.360 nan 0.000 0.477 69 R N 1.164 121.654 120.500 -0.017 0.000 2.055 69 R HA -0.043 4.297 4.340 0.000 0.000 0.228 69 R C 2.136 178.424 176.300 -0.020 0.000 1.143 69 R CA 1.666 57.752 56.100 -0.024 0.000 0.945 69 R CB -0.766 29.512 30.300 -0.037 0.000 0.841 69 R HN 0.137 nan 8.270 nan 0.000 0.429 70 A N 0.753 123.563 122.820 -0.017 0.000 1.908 70 A HA -0.139 4.181 4.320 0.000 0.000 0.218 70 A C 2.282 179.861 177.584 -0.009 0.000 1.181 70 A CA 1.699 53.729 52.037 -0.012 0.000 0.627 70 A CB -0.811 18.184 19.000 -0.007 0.000 0.818 70 A HN 0.358 nan 8.150 nan 0.000 0.445 71 L N -0.436 120.783 121.223 -0.007 0.000 2.042 71 L HA -0.212 4.128 4.340 0.000 0.000 0.210 71 L C 1.698 178.564 176.870 -0.007 0.000 1.076 71 L CA 1.554 56.391 54.840 -0.006 0.000 0.749 71 L CB -0.803 41.253 42.059 -0.004 0.000 0.893 71 L HN 0.344 nan 8.230 nan 0.000 0.432 72 D N 0.105 120.500 120.400 -0.010 0.000 2.403 72 D HA -0.062 4.578 4.640 0.000 0.000 0.227 72 D C 0.270 176.564 176.300 -0.010 0.000 0.995 72 D CA 0.784 54.778 54.000 -0.010 0.000 0.928 72 D CB 0.015 40.807 40.800 -0.013 0.000 0.887 72 D HN 0.438 nan 8.370 nan 0.000 0.529 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000