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 3cme_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 0.000 176.056 176.117 -0.102 0.000 1.063 12 I CA 0.000 61.252 61.300 -0.079 0.000 1.566 12 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 13 P HA -0.012 nan 4.420 nan 0.000 0.268 13 P C 0.694 177.866 177.300 -0.214 0.000 1.189 13 P CA 0.432 63.443 63.100 -0.149 0.000 0.771 13 P CB 0.857 32.371 31.700 -0.311 0.000 0.822 14 E N 0.845 121.008 120.200 -0.062 0.000 2.170 14 E HA -0.077 4.273 4.350 0.000 0.000 0.191 14 E C 1.713 178.293 176.600 -0.034 0.000 0.981 14 E CA 0.563 56.943 56.400 -0.034 0.000 0.830 14 E CB -0.245 29.484 29.700 0.048 0.000 0.775 14 E HN 0.699 nan 8.360 nan 0.000 0.470 15 W N 1.959 123.259 121.300 -0.000 0.000 2.425 15 W HA -0.008 4.652 4.660 -0.000 0.000 0.277 15 W C 1.143 177.662 176.519 -0.000 0.000 1.231 15 W CA 0.418 57.763 57.345 -0.000 0.000 1.248 15 W CB -0.461 28.999 29.460 -0.000 0.000 1.117 15 W HN -0.112 nan 8.180 nan 0.000 0.568 16 K N 0.764 120.482 120.400 -1.137 0.000 2.217 16 K HA -0.110 4.210 4.320 0.000 0.000 0.202 16 K C 2.276 178.626 176.600 -0.417 0.000 1.051 16 K CA 1.479 57.142 56.287 -1.041 0.000 0.952 16 K CB -0.093 31.756 32.500 -1.086 0.000 0.736 16 K HN 0.289 nan 8.250 nan 0.000 0.453 17 Q N 0.325 119.955 119.800 -0.283 0.000 2.123 17 Q HA -0.068 4.272 4.340 0.000 0.000 0.196 17 Q C 1.627 177.584 176.000 -0.073 0.000 0.958 17 Q CA 0.819 56.535 55.803 -0.145 0.000 0.841 17 Q CB 0.222 28.895 28.738 -0.109 0.000 0.915 17 Q HN 0.312 nan 8.270 nan 0.000 0.455 18 E N 0.665 120.846 120.200 -0.032 0.000 2.204 18 E HA -0.214 4.136 4.350 0.000 0.000 0.195 18 E C 1.674 178.290 176.600 0.027 0.000 0.990 18 E CA 0.894 57.305 56.400 0.017 0.000 0.821 18 E CB 0.176 29.914 29.700 0.062 0.000 0.750 18 E HN 0.227 nan 8.360 nan 0.000 0.477 19 E N 0.603 120.818 120.200 0.025 0.000 2.008 19 E HA -0.131 4.219 4.350 0.000 0.000 0.191 19 E C 2.029 178.632 176.600 0.004 0.000 0.986 19 E CA 1.039 57.465 56.400 0.043 0.000 0.807 19 E CB -0.253 29.492 29.700 0.075 0.000 0.766 19 E HN -0.034 nan 8.360 nan 0.000 0.450 20 V N 2.059 121.951 119.914 -0.036 0.000 2.357 20 V HA -0.362 3.758 4.120 0.000 0.000 0.257 20 V C 1.811 177.893 176.094 -0.019 0.000 1.082 20 V CA 2.318 64.596 62.300 -0.037 0.000 1.078 20 V CB -0.675 31.111 31.823 -0.061 0.000 0.663 20 V HN 0.369 nan 8.190 nan 0.000 0.455 21 D N -0.036 120.356 120.400 -0.015 0.000 2.107 21 D HA -0.049 4.591 4.640 0.000 0.000 0.204 21 D C 2.316 178.618 176.300 0.003 0.000 0.978 21 D CA 1.544 55.540 54.000 -0.006 0.000 0.852 21 D CB -0.465 40.332 40.800 -0.005 0.000 1.008 21 D HN 0.417 nan 8.370 nan 0.000 0.458 22 A N 1.413 124.240 122.820 0.012 0.000 1.940 22 A HA -0.246 4.074 4.320 0.000 0.000 0.221 22 A C 2.378 179.971 177.584 0.015 0.000 1.190 22 A CA 1.501 53.548 52.037 0.018 0.000 0.647 22 A CB -0.997 18.020 19.000 0.030 0.000 0.821 22 A HN 0.244 nan 8.150 nan 0.000 0.457 23 I N -0.817 119.761 120.570 0.014 0.000 2.090 23 I HA -0.215 3.955 4.170 0.000 0.000 0.236 23 I C 2.294 178.414 176.117 0.006 0.000 1.064 23 I CA 1.387 62.694 61.300 0.011 0.000 1.324 23 I CB -0.663 37.343 38.000 0.009 0.000 1.044 23 I HN 0.153 nan 8.210 nan 0.000 0.399 24 V N 0.966 120.881 119.914 0.001 0.000 2.527 24 V HA -0.340 3.780 4.120 0.000 0.000 0.255 24 V C 2.422 178.517 176.094 0.001 0.000 1.081 24 V CA 2.142 64.441 62.300 -0.001 0.000 1.092 24 V CB -0.833 30.987 31.823 -0.005 0.000 0.673 24 V HN 0.487 nan 8.190 nan 0.000 0.470 25 E N -0.351 119.851 120.200 0.003 0.000 2.015 25 E HA -0.207 4.143 4.350 0.000 0.000 0.191 25 E C 2.309 178.912 176.600 0.005 0.000 0.991 25 E CA 1.515 57.917 56.400 0.004 0.000 0.802 25 E CB -0.161 29.543 29.700 0.007 0.000 0.759 25 E HN 0.527 nan 8.360 nan 0.000 0.447 26 M N 0.401 120.005 119.600 0.007 0.000 2.065 26 M HA -0.179 4.301 4.480 0.000 0.000 0.259 26 M C 2.327 178.630 176.300 0.005 0.000 1.069 26 M CA 1.453 56.757 55.300 0.007 0.000 1.110 26 M CB -0.374 32.231 32.600 0.009 0.000 1.328 26 M HN 0.224 nan 8.290 nan 0.000 0.405 27 I N -0.303 120.270 120.570 0.004 0.000 2.597 27 I HA -0.297 3.873 4.170 0.000 0.000 0.262 27 I C 2.093 178.211 176.117 0.002 0.000 1.194 27 I CA 1.303 62.605 61.300 0.003 0.000 1.437 27 I CB -0.563 37.438 38.000 0.002 0.000 1.096 27 I HN 0.435 nan 8.210 nan 0.000 0.451 28 E N 0.314 120.515 120.200 0.002 0.000 2.102 28 E HA -0.037 4.313 4.350 0.000 0.000 0.190 28 E C 1.151 177.752 176.600 0.002 0.000 0.971 28 E CA 0.699 57.099 56.400 0.001 0.000 0.821 28 E CB 0.341 30.042 29.700 0.001 0.000 0.777 28 E HN 0.510 nan 8.360 nan 0.000 0.460 64 N N -0.052 118.667 118.700 0.032 0.000 2.348 64 N HA -0.183 4.557 4.740 0.000 0.000 0.185 64 N C 1.217 176.734 175.510 0.012 0.000 1.019 64 N CA 1.792 54.854 53.050 0.020 0.000 0.880 64 N CB 0.026 38.523 38.487 0.017 0.000 0.965 64 N HN 0.615 nan 8.380 nan 0.000 0.437 65 T N -0.920 113.641 114.554 0.012 0.000 2.978 65 T HA 0.091 4.441 4.350 0.000 0.000 0.262 65 T C 1.781 176.474 174.700 -0.012 0.000 1.063 65 T CA 0.275 62.374 62.100 -0.001 0.000 1.140 65 T CB -0.263 68.603 68.868 -0.004 0.000 0.886 65 T HN 0.104 nan 8.240 nan 0.000 0.470 66 L N 0.273 121.492 121.223 -0.007 0.000 2.478 66 L HA 0.227 4.567 4.340 0.000 0.000 0.223 66 L C 2.262 179.127 176.870 -0.007 0.000 1.140 66 L CA 0.527 55.355 54.840 -0.020 0.000 0.842 66 L CB -0.478 41.575 42.059 -0.009 0.000 0.953 66 L HN 0.297 nan 8.230 nan 0.000 0.452 67 L N -1.084 120.141 121.223 0.003 0.000 2.189 67 L HA -0.016 4.324 4.340 0.000 0.000 0.199 67 L C 2.336 179.205 176.870 -0.002 0.000 1.074 67 L CA 0.556 55.399 54.840 0.004 0.000 0.783 67 L CB -0.431 41.634 42.059 0.010 0.000 0.955 67 L HN 0.149 nan 8.230 nan 0.000 0.460 68 E N 0.468 120.666 120.200 -0.003 0.000 2.070 68 E HA -0.300 4.050 4.350 0.000 0.000 0.197 68 E C 2.110 178.704 176.600 -0.010 0.000 1.004 68 E CA 1.418 57.815 56.400 -0.005 0.000 0.805 68 E CB -0.105 29.591 29.700 -0.005 0.000 0.744 68 E HN 0.187 nan 8.360 nan 0.000 0.451 69 R N 1.027 121.517 120.500 -0.016 0.000 2.171 69 R HA -0.248 4.092 4.340 0.000 0.000 0.232 69 R C 2.204 178.493 176.300 -0.019 0.000 1.116 69 R CA 2.174 58.260 56.100 -0.023 0.000 0.901 69 R CB -1.068 29.210 30.300 -0.036 0.000 0.850 69 R HN 0.199 nan 8.270 nan 0.000 0.431 70 A N 0.368 123.177 122.820 -0.018 0.000 1.903 70 A HA -0.216 4.104 4.320 0.000 0.000 0.219 70 A C 2.394 179.973 177.584 -0.009 0.000 1.191 70 A CA 2.131 54.160 52.037 -0.013 0.000 0.638 70 A CB -0.919 18.076 19.000 -0.008 0.000 0.823 70 A HN 0.405 nan 8.150 nan 0.000 0.451 71 L N -0.598 120.621 121.223 -0.007 0.000 1.989 71 L HA -0.222 4.118 4.340 0.000 0.000 0.211 71 L C 2.014 178.880 176.870 -0.007 0.000 1.071 71 L CA 1.662 56.498 54.840 -0.005 0.000 0.749 71 L CB -0.996 41.061 42.059 -0.003 0.000 0.890 71 L HN 0.342 nan 8.230 nan 0.000 0.431 72 D N 0.408 120.803 120.400 -0.009 0.000 2.362 72 D HA -0.125 4.515 4.640 0.000 0.000 0.215 72 D C 0.269 176.563 176.300 -0.010 0.000 0.978 72 D CA 1.070 55.065 54.000 -0.009 0.000 0.921 72 D CB -0.191 40.602 40.800 -0.012 0.000 0.895 72 D HN 0.604 nan 8.370 nan 0.000 0.494 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 -0.009 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