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 3cc7_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 0.000 176.072 176.117 -0.075 0.000 1.063 12 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 12 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 13 P HA 0.092 nan 4.420 nan 0.000 0.264 13 P C 0.679 177.905 177.300 -0.122 0.000 1.183 13 P CA 0.052 63.123 63.100 -0.047 0.000 0.763 13 P CB 0.805 32.490 31.700 -0.025 0.000 0.807 14 E N 1.890 122.098 120.200 0.014 0.000 2.110 14 E HA -0.165 4.185 4.350 0.000 0.000 0.193 14 E C 1.656 178.268 176.600 0.020 0.000 0.988 14 E CA 1.019 57.428 56.400 0.013 0.000 0.804 14 E CB -0.251 29.487 29.700 0.063 0.000 0.745 14 E HN 0.723 nan 8.360 nan 0.000 0.458 15 W N 1.807 123.107 121.300 -0.000 0.000 2.392 15 W HA -0.085 4.575 4.660 -0.000 0.000 0.279 15 W C 1.168 177.687 176.519 -0.000 0.000 1.225 15 W CA 0.551 57.896 57.345 -0.000 0.000 1.233 15 W CB -0.409 29.051 29.460 -0.000 0.000 1.122 15 W HN -0.083 nan 8.180 nan 0.000 0.561 16 K N 0.740 120.574 120.400 -0.943 0.000 2.116 16 K HA -0.102 4.218 4.320 0.000 0.000 0.203 16 K C 2.369 178.739 176.600 -0.383 0.000 1.052 16 K CA 1.546 57.284 56.287 -0.915 0.000 0.952 16 K CB -0.228 31.692 32.500 -0.965 0.000 0.729 16 K HN 0.201 nan 8.250 nan 0.000 0.446 17 Q N 0.733 120.380 119.800 -0.256 0.000 2.079 17 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 17 Q C 1.744 177.696 176.000 -0.081 0.000 0.974 17 Q CA 1.272 56.993 55.803 -0.137 0.000 0.840 17 Q CB 0.067 28.748 28.738 -0.094 0.000 0.898 17 Q HN 0.342 nan 8.270 nan 0.000 0.430 18 E N 0.447 120.617 120.200 -0.049 0.000 2.204 18 E HA -0.203 4.147 4.350 0.000 0.000 0.194 18 E C 1.753 178.360 176.600 0.012 0.000 0.989 18 E CA 0.871 57.272 56.400 0.001 0.000 0.824 18 E CB 0.135 29.861 29.700 0.044 0.000 0.756 18 E HN 0.225 nan 8.360 nan 0.000 0.477 19 E N 0.633 120.831 120.200 -0.002 0.000 2.076 19 E HA -0.108 4.242 4.350 0.000 0.000 0.190 19 E C 1.959 178.551 176.600 -0.012 0.000 0.979 19 E CA 0.717 57.130 56.400 0.022 0.000 0.807 19 E CB -0.043 29.682 29.700 0.042 0.000 0.761 19 E HN -0.005 nan 8.360 nan 0.000 0.454 20 V N 1.846 121.727 119.914 -0.054 0.000 2.392 20 V HA -0.272 3.848 4.120 0.000 0.000 0.249 20 V C 1.700 177.778 176.094 -0.026 0.000 1.059 20 V CA 2.147 64.418 62.300 -0.048 0.000 1.051 20 V CB -0.625 31.157 31.823 -0.069 0.000 0.658 20 V HN 0.318 nan 8.190 nan 0.000 0.455 21 D N 0.639 121.026 120.400 -0.021 0.000 2.084 21 D HA -0.117 4.523 4.640 0.000 0.000 0.196 21 D C 2.287 178.586 176.300 -0.001 0.000 0.985 21 D CA 1.731 55.725 54.000 -0.010 0.000 0.826 21 D CB -0.404 40.392 40.800 -0.007 0.000 0.978 21 D HN 0.441 nan 8.370 nan 0.000 0.456 22 A N 0.763 123.587 122.820 0.007 0.000 1.978 22 A HA -0.156 4.164 4.320 0.000 0.000 0.220 22 A C 2.360 179.951 177.584 0.011 0.000 1.170 22 A CA 0.981 53.026 52.037 0.014 0.000 0.636 22 A CB -0.689 18.326 19.000 0.025 0.000 0.810 22 A HN 0.226 nan 8.150 nan 0.000 0.448 23 I N -0.774 119.801 120.570 0.007 0.000 2.277 23 I HA -0.146 4.024 4.170 0.000 0.000 0.243 23 I C 2.187 178.305 176.117 0.001 0.000 1.094 23 I CA 0.843 62.146 61.300 0.006 0.000 1.393 23 I CB -0.336 37.666 38.000 0.002 0.000 1.078 23 I HN 0.118 nan 8.210 nan 0.000 0.417 24 V N 0.958 120.870 119.914 -0.003 0.000 2.594 24 V HA -0.269 3.851 4.120 0.000 0.000 0.253 24 V C 2.442 178.535 176.094 -0.001 0.000 1.069 24 V CA 1.905 64.203 62.300 -0.004 0.000 1.082 24 V CB -0.723 31.095 31.823 -0.008 0.000 0.680 24 V HN 0.489 nan 8.190 nan 0.000 0.469 25 E N 0.057 120.258 120.200 0.001 0.000 2.047 25 E HA -0.208 4.142 4.350 0.000 0.000 0.191 25 E C 2.229 178.831 176.600 0.003 0.000 0.987 25 E CA 1.394 57.796 56.400 0.002 0.000 0.799 25 E CB -0.119 29.584 29.700 0.005 0.000 0.752 25 E HN 0.532 nan 8.360 nan 0.000 0.449 26 M N 0.223 119.825 119.600 0.005 0.000 2.394 26 M HA -0.027 4.453 4.480 0.000 0.000 0.264 26 M C 2.066 178.368 176.300 0.004 0.000 1.073 26 M CA 0.691 55.994 55.300 0.005 0.000 1.111 26 M CB 0.084 32.689 32.600 0.008 0.000 1.401 26 M HN 0.213 nan 8.290 nan 0.000 0.448 27 I N 0.099 120.670 120.570 0.002 0.000 2.286 27 I HA -0.243 3.927 4.170 0.000 0.000 0.245 27 I C 2.064 178.181 176.117 0.001 0.000 1.104 27 I CA 1.354 62.655 61.300 0.001 0.000 1.397 27 I CB -0.306 37.693 38.000 -0.000 0.000 1.072 27 I HN 0.319 nan 8.210 nan 0.000 0.417 28 E N 0.593 120.793 120.200 0.000 0.000 2.072 28 E HA -0.116 4.234 4.350 0.000 0.000 0.191 28 E C 1.209 177.809 176.600 0.001 0.000 0.985 28 E CA 1.209 57.609 56.400 0.000 0.000 0.801 28 E CB 0.012 29.712 29.700 -0.000 0.000 0.750 28 E HN 0.504 nan 8.360 nan 0.000 0.452 64 N N 0.101 118.814 118.700 0.023 0.000 2.205 64 N HA -0.200 4.540 4.740 0.000 0.000 0.186 64 N C 1.321 176.834 175.510 0.004 0.000 1.015 64 N CA 1.984 55.042 53.050 0.012 0.000 0.862 64 N CB 0.071 38.565 38.487 0.012 0.000 0.986 64 N HN 0.622 nan 8.380 nan 0.000 0.429 65 T N -0.348 114.207 114.554 0.002 0.000 2.904 65 T HA 0.014 4.364 4.350 0.000 0.000 0.267 65 T C 1.908 176.593 174.700 -0.024 0.000 1.059 65 T CA 0.554 62.647 62.100 -0.011 0.000 1.137 65 T CB -0.348 68.511 68.868 -0.015 0.000 0.879 65 T HN 0.138 nan 8.240 nan 0.000 0.467 66 L N 0.088 121.296 121.223 -0.024 0.000 2.313 66 L HA 0.210 4.550 4.340 0.000 0.000 0.214 66 L C 2.536 179.394 176.870 -0.021 0.000 1.119 66 L CA 0.508 55.325 54.840 -0.038 0.000 0.809 66 L CB -0.514 41.520 42.059 -0.042 0.000 0.933 66 L HN 0.255 nan 8.230 nan 0.000 0.449 67 L N -0.559 120.659 121.223 -0.008 0.000 2.068 67 L HA -0.105 4.235 4.340 0.000 0.000 0.204 67 L C 2.371 179.236 176.870 -0.008 0.000 1.076 67 L CA 1.099 55.936 54.840 -0.004 0.000 0.753 67 L CB -0.454 41.607 42.059 0.003 0.000 0.910 67 L HN 0.240 nan 8.230 nan 0.000 0.439 68 E N 0.056 120.250 120.200 -0.009 0.000 2.153 68 E HA -0.252 4.098 4.350 0.000 0.000 0.194 68 E C 2.201 178.792 176.600 -0.015 0.000 0.988 68 E CA 0.862 57.255 56.400 -0.010 0.000 0.811 68 E CB 0.013 29.707 29.700 -0.010 0.000 0.746 68 E HN 0.196 nan 8.360 nan 0.000 0.466 69 R N 1.054 121.541 120.500 -0.022 0.000 2.066 69 R HA -0.068 4.272 4.340 0.000 0.000 0.232 69 R C 2.065 178.350 176.300 -0.024 0.000 1.131 69 R CA 1.631 57.714 56.100 -0.029 0.000 0.955 69 R CB -0.628 29.646 30.300 -0.043 0.000 0.851 69 R HN 0.137 nan 8.270 nan 0.000 0.432 70 A N 0.249 123.056 122.820 -0.022 0.000 1.972 70 A HA -0.076 4.244 4.320 0.000 0.000 0.219 70 A C 2.177 179.754 177.584 -0.012 0.000 1.169 70 A CA 1.334 53.361 52.037 -0.017 0.000 0.635 70 A CB -0.546 18.447 19.000 -0.013 0.000 0.810 70 A HN 0.340 nan 8.150 nan 0.000 0.446 71 L N -0.657 120.559 121.223 -0.011 0.000 2.023 71 L HA -0.144 4.196 4.340 0.000 0.000 0.205 71 L C 1.832 178.696 176.870 -0.009 0.000 1.073 71 L CA 1.279 56.114 54.840 -0.008 0.000 0.745 71 L CB -0.744 41.311 42.059 -0.007 0.000 0.900 71 L HN 0.224 nan 8.230 nan 0.000 0.435 72 D N 0.054 120.447 120.400 -0.011 0.000 2.315 72 D HA -0.099 4.541 4.640 0.000 0.000 0.211 72 D C 0.431 176.724 176.300 -0.012 0.000 0.977 72 D CA 0.929 54.922 54.000 -0.012 0.000 0.894 72 D CB -0.237 40.554 40.800 -0.014 0.000 0.910 72 D HN 0.363 nan 8.370 nan 0.000 0.490 73 D N 0.000 120.393 120.400 -0.012 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.012 0.000 0.000 73 D CB 0.000 40.791 40.800 -0.014 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000