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 3ccs_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 0.000 176.070 176.117 -0.078 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 13 P HA 0.111 nan 4.420 nan 0.000 0.264 13 P C 0.904 178.103 177.300 -0.168 0.000 1.183 13 P CA 0.188 63.238 63.100 -0.084 0.000 0.763 13 P CB 0.932 32.576 31.700 -0.093 0.000 0.807 14 E N 1.968 122.155 120.200 -0.021 0.000 2.077 14 E HA -0.162 4.188 4.350 0.000 0.000 0.193 14 E C 1.702 178.296 176.600 -0.009 0.000 0.989 14 E CA 1.063 57.458 56.400 -0.009 0.000 0.800 14 E CB -0.269 29.464 29.700 0.055 0.000 0.746 14 E HN 0.724 nan 8.360 nan 0.000 0.452 15 W N 1.918 123.218 121.300 -0.000 0.000 2.364 15 W HA -0.153 4.507 4.660 -0.000 0.000 0.281 15 W C 1.193 177.712 176.519 -0.000 0.000 1.219 15 W CA 0.664 58.009 57.345 -0.000 0.000 1.220 15 W CB -0.494 28.966 29.460 -0.000 0.000 1.127 15 W HN -0.060 nan 8.180 nan 0.000 0.556 16 K N 0.764 120.621 120.400 -0.905 0.000 2.031 16 K HA -0.130 4.190 4.320 0.000 0.000 0.205 16 K C 2.392 178.779 176.600 -0.355 0.000 1.049 16 K CA 1.757 57.521 56.287 -0.871 0.000 0.939 16 K CB -0.359 31.557 32.500 -0.973 0.000 0.717 16 K HN 0.193 nan 8.250 nan 0.000 0.438 17 Q N 0.859 120.509 119.800 -0.251 0.000 2.050 17 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 17 Q C 1.899 177.855 176.000 -0.074 0.000 0.980 17 Q CA 1.426 57.150 55.803 -0.132 0.000 0.840 17 Q CB -0.012 28.668 28.738 -0.096 0.000 0.898 17 Q HN 0.353 nan 8.270 nan 0.000 0.424 18 E N 0.404 120.580 120.200 -0.041 0.000 2.153 18 E HA -0.226 4.125 4.350 0.000 0.000 0.194 18 E C 1.839 178.452 176.600 0.020 0.000 0.988 18 E CA 1.031 57.437 56.400 0.009 0.000 0.811 18 E CB 0.081 29.813 29.700 0.053 0.000 0.746 18 E HN 0.237 nan 8.360 nan 0.000 0.466 19 E N 0.678 120.888 120.200 0.017 0.000 2.028 19 E HA -0.125 4.225 4.350 0.000 0.000 0.190 19 E C 2.030 178.631 176.600 0.001 0.000 0.984 19 E CA 0.899 57.322 56.400 0.038 0.000 0.800 19 E CB -0.153 29.591 29.700 0.074 0.000 0.758 19 E HN -0.002 nan 8.360 nan 0.000 0.448 20 V N 1.928 121.818 119.914 -0.039 0.000 2.317 20 V HA -0.312 3.808 4.120 0.000 0.000 0.251 20 V C 1.840 177.922 176.094 -0.020 0.000 1.065 20 V CA 2.275 64.553 62.300 -0.037 0.000 1.049 20 V CB -0.663 31.123 31.823 -0.060 0.000 0.651 20 V HN 0.337 nan 8.190 nan 0.000 0.450 21 D N 0.423 120.813 120.400 -0.016 0.000 2.084 21 D HA -0.108 4.532 4.640 0.000 0.000 0.196 21 D C 2.253 178.554 176.300 0.002 0.000 0.985 21 D CA 1.707 55.703 54.000 -0.008 0.000 0.826 21 D CB -0.352 40.445 40.800 -0.006 0.000 0.978 21 D HN 0.459 nan 8.370 nan 0.000 0.456 22 A N 0.659 123.485 122.820 0.010 0.000 2.076 22 A HA -0.131 4.189 4.320 0.000 0.000 0.220 22 A C 2.314 179.906 177.584 0.014 0.000 1.160 22 A CA 0.832 52.878 52.037 0.016 0.000 0.653 22 A CB -0.595 18.421 19.000 0.027 0.000 0.801 22 A HN 0.212 nan 8.150 nan 0.000 0.455 23 I N -0.893 119.683 120.570 0.010 0.000 2.339 23 I HA -0.129 4.041 4.170 0.000 0.000 0.245 23 I C 2.151 178.270 176.117 0.004 0.000 1.096 23 I CA 0.762 62.067 61.300 0.009 0.000 1.408 23 I CB -0.318 37.686 38.000 0.007 0.000 1.092 23 I HN 0.105 nan 8.210 nan 0.000 0.423 24 V N 1.003 120.917 119.914 -0.001 0.000 2.720 24 V HA -0.276 3.844 4.120 0.000 0.000 0.256 24 V C 2.400 178.494 176.094 0.000 0.000 1.082 24 V CA 1.855 64.154 62.300 -0.002 0.000 1.101 24 V CB -0.780 31.040 31.823 -0.006 0.000 0.693 24 V HN 0.477 nan 8.190 nan 0.000 0.479 25 E N 0.064 120.265 120.200 0.002 0.000 2.072 25 E HA -0.195 4.155 4.350 0.000 0.000 0.191 25 E C 2.161 178.763 176.600 0.004 0.000 0.985 25 E CA 1.333 57.735 56.400 0.004 0.000 0.801 25 E CB -0.098 29.605 29.700 0.006 0.000 0.750 25 E HN 0.547 nan 8.360 nan 0.000 0.452 26 M N 0.032 119.635 119.600 0.006 0.000 2.558 26 M HA 0.055 4.535 4.480 0.000 0.000 0.255 26 M C 1.738 178.040 176.300 0.004 0.000 1.113 26 M CA 0.434 55.737 55.300 0.006 0.000 1.097 26 M CB 0.299 32.904 32.600 0.008 0.000 1.426 26 M HN 0.190 nan 8.290 nan 0.000 0.488 27 I N -0.177 120.395 120.570 0.003 0.000 2.480 27 I HA -0.174 3.996 4.170 0.000 0.000 0.251 27 I C 1.966 178.084 176.117 0.001 0.000 1.124 27 I CA 1.037 62.338 61.300 0.002 0.000 1.444 27 I CB -0.123 37.877 38.000 0.000 0.000 1.098 27 I HN 0.301 nan 8.210 nan 0.000 0.428 28 E N 0.756 120.957 120.200 0.001 0.000 2.016 28 E HA -0.091 4.259 4.350 0.000 0.000 0.190 28 E C 1.335 177.936 176.600 0.001 0.000 0.985 28 E CA 1.145 57.545 56.400 0.001 0.000 0.802 28 E CB -0.056 29.644 29.700 0.000 0.000 0.762 28 E HN 0.441 nan 8.360 nan 0.000 0.448 64 N N -0.039 118.675 118.700 0.024 0.000 2.272 64 N HA -0.183 4.557 4.740 0.000 0.000 0.185 64 N C 1.335 176.849 175.510 0.006 0.000 1.014 64 N CA 1.856 54.914 53.050 0.014 0.000 0.870 64 N CB 0.140 38.635 38.487 0.012 0.000 0.975 64 N HN 0.608 nan 8.380 nan 0.000 0.433 65 T N -0.272 114.285 114.554 0.005 0.000 2.812 65 T HA 0.013 4.363 4.350 0.000 0.000 0.264 65 T C 1.785 176.473 174.700 -0.019 0.000 1.042 65 T CA 0.519 62.614 62.100 -0.008 0.000 1.140 65 T CB -0.432 68.430 68.868 -0.011 0.000 0.870 65 T HN 0.125 nan 8.240 nan 0.000 0.445 66 L N 0.386 121.598 121.223 -0.018 0.000 2.622 66 L HA 0.244 4.584 4.340 0.000 0.000 0.233 66 L C 2.040 178.901 176.870 -0.015 0.000 1.156 66 L CA 0.322 55.144 54.840 -0.030 0.000 0.866 66 L CB -0.460 41.582 42.059 -0.028 0.000 0.980 66 L HN 0.306 nan 8.230 nan 0.000 0.448 67 L N -1.448 119.771 121.223 -0.006 0.000 2.347 67 L HA 0.036 4.376 4.340 0.000 0.000 0.196 67 L C 2.190 179.056 176.870 -0.007 0.000 1.072 67 L CA 0.348 55.186 54.840 -0.003 0.000 0.817 67 L CB -0.280 41.782 42.059 0.004 0.000 1.029 67 L HN 0.120 nan 8.230 nan 0.000 0.478 68 E N 0.548 120.744 120.200 -0.007 0.000 2.171 68 E HA -0.267 4.083 4.350 0.000 0.000 0.197 68 E C 2.200 178.792 176.600 -0.013 0.000 0.997 68 E CA 1.259 57.654 56.400 -0.008 0.000 0.810 68 E CB -0.001 29.694 29.700 -0.008 0.000 0.738 68 E HN 0.268 nan 8.360 nan 0.000 0.467 69 R N 0.264 120.753 120.500 -0.019 0.000 2.075 69 R HA 0.017 4.357 4.340 0.000 0.000 0.226 69 R C 2.115 178.402 176.300 -0.022 0.000 1.114 69 R CA 0.959 57.044 56.100 -0.024 0.000 0.972 69 R CB -0.061 30.217 30.300 -0.036 0.000 0.869 69 R HN 0.094 nan 8.270 nan 0.000 0.437 70 A N 0.245 123.053 122.820 -0.020 0.000 2.216 70 A HA -0.026 4.294 4.320 0.000 0.000 0.214 70 A C 1.723 179.300 177.584 -0.011 0.000 1.160 70 A CA 0.839 52.867 52.037 -0.016 0.000 0.725 70 A CB -0.173 18.820 19.000 -0.012 0.000 0.784 70 A HN 0.309 nan 8.150 nan 0.000 0.472 71 L N -1.835 119.382 121.223 -0.010 0.000 2.425 71 L HA 0.070 4.410 4.340 0.000 0.000 0.215 71 L C 1.181 178.046 176.870 -0.008 0.000 1.065 71 L CA 0.196 55.031 54.840 -0.007 0.000 0.842 71 L CB -0.216 41.840 42.059 -0.005 0.000 1.033 71 L HN 0.123 nan 8.230 nan 0.000 0.474 72 D N 1.259 121.653 120.400 -0.011 0.000 2.411 72 D HA -0.088 4.552 4.640 0.000 0.000 0.226 72 D C -0.106 176.188 176.300 -0.011 0.000 0.988 72 D CA 0.933 54.926 54.000 -0.011 0.000 0.938 72 D CB -0.141 40.651 40.800 -0.013 0.000 0.883 72 D HN 0.616 nan 8.370 nan 0.000 0.525 73 D N 0.000 120.394 120.400 -0.011 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