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 1m1k_1_I 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 -0.070 0.000 1.566 12 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 13 P HA 0.031 nan 4.420 nan 0.000 0.261 13 P C 0.722 177.902 177.300 -0.200 0.000 1.173 13 P CA 0.637 63.663 63.100 -0.123 0.000 0.760 13 P CB 0.685 32.257 31.700 -0.214 0.000 0.783 14 E N 2.464 122.636 120.200 -0.047 0.000 2.107 14 E HA -0.136 4.214 4.350 0.000 0.000 0.191 14 E C 1.688 178.281 176.600 -0.012 0.000 0.982 14 E CA 0.845 57.230 56.400 -0.025 0.000 0.809 14 E CB -0.288 29.441 29.700 0.048 0.000 0.756 14 E HN 0.710 nan 8.360 nan 0.000 0.459 15 W N 2.024 123.324 121.300 -0.000 0.000 2.364 15 W HA -0.122 4.538 4.660 -0.000 0.000 0.281 15 W C 1.142 177.661 176.519 -0.000 0.000 1.219 15 W CA 0.612 57.957 57.345 -0.000 0.000 1.220 15 W CB -0.477 28.983 29.460 -0.000 0.000 1.127 15 W HN -0.070 nan 8.180 nan 0.000 0.556 16 K N 0.788 120.630 120.400 -0.931 0.000 2.103 16 K HA -0.122 4.198 4.320 0.000 0.000 0.204 16 K C 2.313 178.697 176.600 -0.359 0.000 1.052 16 K CA 1.601 57.345 56.287 -0.905 0.000 0.945 16 K CB -0.267 31.618 32.500 -1.025 0.000 0.722 16 K HN 0.244 nan 8.250 nan 0.000 0.443 17 Q N 0.666 120.317 119.800 -0.248 0.000 2.123 17 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 17 Q C 1.804 177.764 176.000 -0.066 0.000 0.966 17 Q CA 1.205 56.931 55.803 -0.129 0.000 0.845 17 Q CB 0.124 28.806 28.738 -0.094 0.000 0.907 17 Q HN 0.351 nan 8.270 nan 0.000 0.439 18 E N 0.554 120.736 120.200 -0.030 0.000 2.072 18 E HA -0.214 4.136 4.350 0.000 0.000 0.191 18 E C 1.855 178.469 176.600 0.024 0.000 0.985 18 E CA 0.961 57.371 56.400 0.017 0.000 0.801 18 E CB 0.070 29.807 29.700 0.061 0.000 0.750 18 E HN 0.214 nan 8.360 nan 0.000 0.452 19 E N 0.904 121.124 120.200 0.034 0.000 2.051 19 E HA -0.160 4.190 4.350 0.000 0.000 0.192 19 E C 1.990 178.595 176.600 0.008 0.000 0.991 19 E CA 1.030 57.459 56.400 0.050 0.000 0.799 19 E CB -0.131 29.623 29.700 0.090 0.000 0.748 19 E HN 0.007 nan 8.360 nan 0.000 0.449 20 V N 1.663 121.558 119.914 -0.032 0.000 2.688 20 V HA -0.248 3.872 4.120 0.000 0.000 0.256 20 V C 1.642 177.727 176.094 -0.016 0.000 1.084 20 V CA 2.019 64.299 62.300 -0.033 0.000 1.103 20 V CB -0.550 31.239 31.823 -0.056 0.000 0.688 20 V HN 0.313 nan 8.190 nan 0.000 0.480 21 D N 0.418 120.812 120.400 -0.010 0.000 2.154 21 D HA -0.010 4.630 4.640 0.000 0.000 0.211 21 D C 2.321 178.625 176.300 0.006 0.000 0.977 21 D CA 1.486 55.485 54.000 -0.002 0.000 0.869 21 D CB -0.244 40.556 40.800 -0.000 0.000 1.022 21 D HN 0.391 nan 8.370 nan 0.000 0.461 22 A N 1.421 124.251 122.820 0.015 0.000 1.927 22 A HA -0.202 4.118 4.320 0.000 0.000 0.220 22 A C 2.381 179.975 177.584 0.017 0.000 1.185 22 A CA 1.238 53.287 52.037 0.020 0.000 0.639 22 A CB -0.914 18.105 19.000 0.031 0.000 0.820 22 A HN 0.225 nan 8.150 nan 0.000 0.451 23 I N -0.680 119.900 120.570 0.016 0.000 2.142 23 I HA -0.219 3.951 4.170 0.000 0.000 0.240 23 I C 2.321 178.442 176.117 0.007 0.000 1.078 23 I CA 1.311 62.619 61.300 0.013 0.000 1.343 23 I CB -0.486 37.520 38.000 0.011 0.000 1.046 23 I HN 0.158 nan 8.210 nan 0.000 0.405 24 V N 0.660 120.575 119.914 0.002 0.000 2.469 24 V HA -0.277 3.843 4.120 0.000 0.000 0.251 24 V C 2.389 178.485 176.094 0.002 0.000 1.064 24 V CA 1.764 64.064 62.300 0.000 0.000 1.066 24 V CB -0.631 31.190 31.823 -0.004 0.000 0.667 24 V HN 0.429 nan 8.190 nan 0.000 0.461 25 E N -0.379 119.823 120.200 0.005 0.000 2.031 25 E HA -0.214 4.136 4.350 0.000 0.000 0.193 25 E C 2.260 178.864 176.600 0.006 0.000 0.994 25 E CA 1.529 57.932 56.400 0.006 0.000 0.800 25 E CB -0.161 29.543 29.700 0.008 0.000 0.752 25 E HN 0.520 nan 8.360 nan 0.000 0.447 26 M N 0.176 119.781 119.600 0.008 0.000 2.374 26 M HA -0.095 4.385 4.480 0.000 0.000 0.264 26 M C 2.071 178.375 176.300 0.006 0.000 1.067 26 M CA 0.912 56.216 55.300 0.008 0.000 1.103 26 M CB -0.018 32.588 32.600 0.010 0.000 1.402 26 M HN 0.158 nan 8.290 nan 0.000 0.444 27 I N -0.325 120.248 120.570 0.005 0.000 2.546 27 I HA -0.201 3.969 4.170 0.000 0.000 0.255 27 I C 2.128 178.246 176.117 0.003 0.000 1.163 27 I CA 1.098 62.400 61.300 0.004 0.000 1.457 27 I CB -0.213 37.788 38.000 0.002 0.000 1.092 27 I HN 0.343 nan 8.210 nan 0.000 0.434 28 E N 0.455 120.657 120.200 0.003 0.000 2.112 28 E HA -0.073 4.277 4.350 0.000 0.000 0.190 28 E C 1.126 177.728 176.600 0.002 0.000 0.979 28 E CA 0.694 57.095 56.400 0.002 0.000 0.814 28 E CB 0.283 29.984 29.700 0.002 0.000 0.762 28 E HN 0.459 nan 8.360 nan 0.000 0.460 64 N N 0.152 118.870 118.700 0.030 0.000 2.104 64 N HA -0.206 4.534 4.740 0.000 0.000 0.190 64 N C 1.318 176.833 175.510 0.010 0.000 1.024 64 N CA 2.131 55.191 53.050 0.018 0.000 0.853 64 N CB -0.041 38.456 38.487 0.015 0.000 1.008 64 N HN 0.652 nan 8.380 nan 0.000 0.424 65 T N 0.120 114.678 114.554 0.007 0.000 2.849 65 T HA -0.068 4.282 4.350 0.000 0.000 0.270 65 T C 1.915 176.604 174.700 -0.018 0.000 1.066 65 T CA 0.788 62.884 62.100 -0.007 0.000 1.130 65 T CB -0.402 68.459 68.868 -0.011 0.000 0.864 65 T HN 0.168 nan 8.240 nan 0.000 0.481 66 L N -0.104 121.111 121.223 -0.013 0.000 2.209 66 L HA 0.189 4.529 4.340 0.000 0.000 0.207 66 L C 2.655 179.519 176.870 -0.011 0.000 1.094 66 L CA 0.627 55.453 54.840 -0.024 0.000 0.790 66 L CB -0.537 41.513 42.059 -0.015 0.000 0.932 66 L HN 0.254 nan 8.230 nan 0.000 0.447 67 L N -0.324 120.899 121.223 0.001 0.000 2.044 67 L HA -0.137 4.203 4.340 0.000 0.000 0.205 67 L C 2.393 179.261 176.870 -0.003 0.000 1.075 67 L CA 1.227 56.069 54.840 0.003 0.000 0.747 67 L CB -0.605 41.459 42.059 0.009 0.000 0.903 67 L HN 0.243 nan 8.230 nan 0.000 0.435 68 E N 0.013 120.211 120.200 -0.004 0.000 2.209 68 E HA -0.255 4.095 4.350 0.000 0.000 0.196 68 E C 2.169 178.762 176.600 -0.011 0.000 0.993 68 E CA 0.832 57.229 56.400 -0.006 0.000 0.819 68 E CB -0.040 29.656 29.700 -0.006 0.000 0.745 68 E HN 0.230 nan 8.360 nan 0.000 0.477 69 R N 1.150 121.640 120.500 -0.017 0.000 2.055 69 R HA -0.035 4.305 4.340 0.000 0.000 0.228 69 R C 2.136 178.425 176.300 -0.019 0.000 1.143 69 R CA 1.675 57.761 56.100 -0.023 0.000 0.945 69 R CB -0.789 29.490 30.300 -0.036 0.000 0.841 69 R HN 0.126 nan 8.270 nan 0.000 0.429 70 A N 0.782 123.593 122.820 -0.016 0.000 1.908 70 A HA -0.136 4.184 4.320 0.000 0.000 0.218 70 A C 2.287 179.866 177.584 -0.009 0.000 1.181 70 A CA 1.663 53.693 52.037 -0.012 0.000 0.627 70 A CB -0.799 18.197 19.000 -0.007 0.000 0.818 70 A HN 0.362 nan 8.150 nan 0.000 0.445 71 L N -0.460 120.759 121.223 -0.007 0.000 2.042 71 L HA -0.207 4.133 4.340 0.000 0.000 0.210 71 L C 1.667 178.533 176.870 -0.007 0.000 1.076 71 L CA 1.554 56.391 54.840 -0.005 0.000 0.749 71 L CB -0.772 41.285 42.059 -0.004 0.000 0.893 71 L HN 0.342 nan 8.230 nan 0.000 0.432 72 D N 0.072 120.466 120.400 -0.009 0.000 2.403 72 D HA -0.056 4.584 4.640 0.000 0.000 0.227 72 D C 0.269 176.562 176.300 -0.010 0.000 0.995 72 D CA 0.765 54.759 54.000 -0.010 0.000 0.928 72 D CB 0.027 40.819 40.800 -0.013 0.000 0.887 72 D HN 0.430 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 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000