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 1yhq_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 0.000 176.068 176.117 -0.082 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 13 P HA 0.001 nan 4.420 nan 0.000 0.264 13 P C 0.872 178.064 177.300 -0.180 0.000 1.173 13 P CA 0.542 63.598 63.100 -0.073 0.000 0.761 13 P CB 0.826 32.494 31.700 -0.054 0.000 0.794 14 E N 2.023 122.211 120.200 -0.020 0.000 2.072 14 E HA -0.147 4.203 4.350 0.000 0.000 0.191 14 E C 1.775 178.356 176.600 -0.032 0.000 0.985 14 E CA 0.983 57.373 56.400 -0.017 0.000 0.801 14 E CB -0.321 29.414 29.700 0.059 0.000 0.750 14 E HN 0.712 nan 8.360 nan 0.000 0.452 15 W N 2.028 123.328 121.300 -0.000 0.000 2.364 15 W HA -0.150 4.510 4.660 -0.000 0.000 0.281 15 W C 1.175 177.694 176.519 -0.000 0.000 1.219 15 W CA 0.691 58.036 57.345 -0.000 0.000 1.220 15 W CB -0.560 28.900 29.460 -0.000 0.000 1.127 15 W HN -0.059 nan 8.180 nan 0.000 0.556 16 K N 0.696 120.475 120.400 -1.035 0.000 2.103 16 K HA -0.119 4.201 4.320 0.000 0.000 0.204 16 K C 2.377 178.743 176.600 -0.391 0.000 1.052 16 K CA 1.657 57.376 56.287 -0.946 0.000 0.945 16 K CB -0.275 31.607 32.500 -1.030 0.000 0.722 16 K HN 0.234 nan 8.250 nan 0.000 0.443 17 Q N 0.751 120.384 119.800 -0.278 0.000 2.079 17 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 17 Q C 1.801 177.750 176.000 -0.084 0.000 0.974 17 Q CA 1.277 56.992 55.803 -0.147 0.000 0.840 17 Q CB 0.031 28.706 28.738 -0.105 0.000 0.898 17 Q HN 0.358 nan 8.270 nan 0.000 0.430 18 E N 0.530 120.700 120.200 -0.050 0.000 2.204 18 E HA -0.207 4.143 4.350 0.000 0.000 0.194 18 E C 1.768 178.376 176.600 0.012 0.000 0.989 18 E CA 0.904 57.305 56.400 0.002 0.000 0.824 18 E CB 0.113 29.841 29.700 0.047 0.000 0.756 18 E HN 0.248 nan 8.360 nan 0.000 0.477 19 E N 0.621 120.822 120.200 0.002 0.000 2.112 19 E HA -0.105 4.245 4.350 0.000 0.000 0.190 19 E C 1.935 178.529 176.600 -0.010 0.000 0.979 19 E CA 0.629 57.044 56.400 0.024 0.000 0.814 19 E CB 0.055 29.785 29.700 0.051 0.000 0.762 19 E HN -0.012 nan 8.360 nan 0.000 0.460 20 V N 1.683 121.567 119.914 -0.049 0.000 2.490 20 V HA -0.233 3.887 4.120 0.000 0.000 0.250 20 V C 1.594 177.673 176.094 -0.025 0.000 1.061 20 V CA 2.091 64.364 62.300 -0.045 0.000 1.064 20 V CB -0.515 31.267 31.823 -0.068 0.000 0.670 20 V HN 0.326 nan 8.190 nan 0.000 0.461 21 D N 0.511 120.898 120.400 -0.021 0.000 2.103 21 D HA -0.065 4.575 4.640 0.000 0.000 0.199 21 D C 2.301 178.600 176.300 -0.001 0.000 0.978 21 D CA 1.552 55.545 54.000 -0.011 0.000 0.829 21 D CB -0.281 40.514 40.800 -0.008 0.000 0.981 21 D HN 0.424 nan 8.370 nan 0.000 0.464 22 A N 1.189 124.013 122.820 0.006 0.000 1.940 22 A HA -0.171 4.149 4.320 0.000 0.000 0.219 22 A C 2.374 179.964 177.584 0.011 0.000 1.176 22 A CA 1.041 53.086 52.037 0.013 0.000 0.631 22 A CB -0.769 18.245 19.000 0.025 0.000 0.814 22 A HN 0.192 nan 8.150 nan 0.000 0.446 23 I N -0.523 120.052 120.570 0.008 0.000 2.202 23 I HA -0.182 3.988 4.170 0.000 0.000 0.242 23 I C 2.189 178.307 176.117 0.002 0.000 1.091 23 I CA 1.070 62.373 61.300 0.006 0.000 1.368 23 I CB -0.315 37.687 38.000 0.003 0.000 1.058 23 I HN 0.137 nan 8.210 nan 0.000 0.410 24 V N 0.672 120.585 119.914 -0.003 0.000 2.759 24 V HA -0.246 3.874 4.120 0.000 0.000 0.256 24 V C 2.356 178.449 176.094 -0.001 0.000 1.080 24 V CA 1.647 63.944 62.300 -0.004 0.000 1.101 24 V CB -0.671 31.148 31.823 -0.008 0.000 0.698 24 V HN 0.464 nan 8.190 nan 0.000 0.477 25 E N -0.136 120.065 120.200 0.001 0.000 2.051 25 E HA -0.139 4.211 4.350 0.000 0.000 0.189 25 E C 2.258 178.860 176.600 0.004 0.000 0.979 25 E CA 1.017 57.419 56.400 0.002 0.000 0.803 25 E CB -0.054 29.648 29.700 0.005 0.000 0.761 25 E HN 0.510 nan 8.360 nan 0.000 0.451 26 M N 0.221 119.824 119.600 0.005 0.000 2.419 26 M HA -0.025 4.455 4.480 0.000 0.000 0.264 26 M C 1.981 178.284 176.300 0.004 0.000 1.082 26 M CA 0.771 56.075 55.300 0.005 0.000 1.119 26 M CB 0.120 32.725 32.600 0.008 0.000 1.398 26 M HN 0.189 nan 8.290 nan 0.000 0.453 27 I N -0.441 120.131 120.570 0.003 0.000 2.617 27 I HA -0.202 3.968 4.170 0.000 0.000 0.256 27 I C 2.235 178.353 176.117 0.001 0.000 1.167 27 I CA 1.027 62.328 61.300 0.002 0.000 1.469 27 I CB -0.271 37.729 38.000 0.000 0.000 1.098 27 I HN 0.334 nan 8.210 nan 0.000 0.436 28 E N 0.830 121.031 120.200 0.001 0.000 2.107 28 E HA -0.103 4.247 4.350 0.000 0.000 0.191 28 E C 1.222 177.822 176.600 0.001 0.000 0.982 28 E CA 0.808 57.208 56.400 0.000 0.000 0.809 28 E CB 0.271 29.971 29.700 -0.000 0.000 0.756 28 E HN 0.498 nan 8.360 nan 0.000 0.459 64 N N -0.055 118.660 118.700 0.024 0.000 2.272 64 N HA -0.185 4.555 4.740 0.000 0.000 0.185 64 N C 1.277 176.791 175.510 0.006 0.000 1.014 64 N CA 1.867 54.926 53.050 0.014 0.000 0.870 64 N CB 0.036 38.531 38.487 0.013 0.000 0.975 64 N HN 0.620 nan 8.380 nan 0.000 0.433 65 T N -0.410 114.147 114.554 0.005 0.000 2.904 65 T HA 0.024 4.374 4.350 0.000 0.000 0.267 65 T C 1.838 176.526 174.700 -0.020 0.000 1.059 65 T CA 0.527 62.622 62.100 -0.008 0.000 1.137 65 T CB -0.339 68.523 68.868 -0.011 0.000 0.879 65 T HN 0.133 nan 8.240 nan 0.000 0.467 66 L N 0.125 121.337 121.223 -0.018 0.000 2.395 66 L HA 0.215 4.555 4.340 0.000 0.000 0.218 66 L C 2.395 179.255 176.870 -0.017 0.000 1.130 66 L CA 0.468 55.289 54.840 -0.031 0.000 0.826 66 L CB -0.491 41.550 42.059 -0.029 0.000 0.941 66 L HN 0.280 nan 8.230 nan 0.000 0.451 67 L N -0.776 120.443 121.223 -0.006 0.000 2.102 67 L HA -0.067 4.273 4.340 0.000 0.000 0.202 67 L C 2.370 179.236 176.870 -0.007 0.000 1.076 67 L CA 0.871 55.710 54.840 -0.002 0.000 0.761 67 L CB -0.439 41.622 42.059 0.004 0.000 0.921 67 L HN 0.192 nan 8.230 nan 0.000 0.444 68 E N 0.249 120.445 120.200 -0.008 0.000 2.085 68 E HA -0.279 4.071 4.350 0.000 0.000 0.194 68 E C 2.189 178.781 176.600 -0.014 0.000 0.994 68 E CA 1.125 57.520 56.400 -0.009 0.000 0.801 68 E CB -0.077 29.617 29.700 -0.009 0.000 0.743 68 E HN 0.187 nan 8.360 nan 0.000 0.453 69 R N 1.091 121.578 120.500 -0.020 0.000 2.080 69 R HA -0.165 4.175 4.340 0.000 0.000 0.236 69 R C 2.104 178.390 176.300 -0.023 0.000 1.137 69 R CA 1.874 57.958 56.100 -0.027 0.000 0.943 69 R CB -0.779 29.497 30.300 -0.041 0.000 0.846 69 R HN 0.184 nan 8.270 nan 0.000 0.431 70 A N 0.317 123.125 122.820 -0.020 0.000 1.877 70 A HA -0.108 4.212 4.320 0.000 0.000 0.216 70 A C 2.298 179.875 177.584 -0.012 0.000 1.186 70 A CA 1.655 53.683 52.037 -0.016 0.000 0.620 70 A CB -0.719 18.274 19.000 -0.012 0.000 0.822 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 L N -0.413 120.804 121.223 -0.009 0.000 2.079 71 L HA -0.197 4.143 4.340 0.000 0.000 0.210 71 L C 1.801 178.666 176.870 -0.008 0.000 1.081 71 L CA 1.379 56.215 54.840 -0.007 0.000 0.752 71 L CB -0.806 41.250 42.059 -0.005 0.000 0.896 71 L HN 0.333 nan 8.230 nan 0.000 0.433 72 D N 0.083 120.477 120.400 -0.011 0.000 2.354 72 D HA -0.084 4.556 4.640 0.000 0.000 0.216 72 D C 0.376 176.669 176.300 -0.011 0.000 0.970 72 D CA 0.934 54.927 54.000 -0.011 0.000 0.905 72 D CB 0.031 40.823 40.800 -0.014 0.000 0.903 72 D HN 0.442 nan 8.370 nan 0.000 0.508 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 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000