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 3ccl_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 0.000 176.081 176.117 -0.059 0.000 1.063 12 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 12 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 13 P HA 0.112 nan 4.420 nan 0.000 0.265 13 P C 0.795 178.033 177.300 -0.103 0.000 1.187 13 P CA 0.099 63.185 63.100 -0.023 0.000 0.766 13 P CB 0.933 32.646 31.700 0.021 0.000 0.820 14 E N 1.667 121.886 120.200 0.032 0.000 2.077 14 E HA -0.157 4.193 4.350 0.000 0.000 0.193 14 E C 1.715 178.329 176.600 0.024 0.000 0.989 14 E CA 1.023 57.438 56.400 0.025 0.000 0.800 14 E CB -0.289 29.456 29.700 0.075 0.000 0.746 14 E HN 0.710 nan 8.360 nan 0.000 0.452 15 W N 1.942 123.242 121.300 -0.000 0.000 2.350 15 W HA -0.139 4.521 4.660 -0.000 0.000 0.289 15 W C 1.200 177.719 176.519 -0.000 0.000 1.215 15 W CA 0.696 58.041 57.345 -0.000 0.000 1.236 15 W CB -0.563 28.898 29.460 -0.000 0.000 1.130 15 W HN -0.070 nan 8.180 nan 0.000 0.541 16 K N 0.746 120.582 120.400 -0.940 0.000 2.062 16 K HA -0.140 4.180 4.320 0.000 0.000 0.205 16 K C 2.376 178.757 176.600 -0.365 0.000 1.051 16 K CA 1.849 57.610 56.287 -0.876 0.000 0.941 16 K CB -0.289 31.646 32.500 -0.941 0.000 0.719 16 K HN 0.241 nan 8.250 nan 0.000 0.440 17 Q N 0.767 120.419 119.800 -0.248 0.000 2.046 17 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 17 Q C 1.887 177.841 176.000 -0.076 0.000 0.975 17 Q CA 1.339 57.063 55.803 -0.131 0.000 0.836 17 Q CB 0.001 28.685 28.738 -0.090 0.000 0.896 17 Q HN 0.347 nan 8.270 nan 0.000 0.428 18 E N 0.525 120.700 120.200 -0.042 0.000 2.153 18 E HA -0.227 4.123 4.350 0.000 0.000 0.194 18 E C 1.833 178.440 176.600 0.011 0.000 0.988 18 E CA 1.022 57.425 56.400 0.005 0.000 0.811 18 E CB 0.077 29.806 29.700 0.049 0.000 0.746 18 E HN 0.235 nan 8.360 nan 0.000 0.466 19 E N 0.635 120.836 120.200 0.001 0.000 2.046 19 E HA -0.126 4.224 4.350 0.000 0.000 0.190 19 E C 1.996 178.588 176.600 -0.013 0.000 0.982 19 E CA 0.838 57.249 56.400 0.019 0.000 0.800 19 E CB -0.063 29.657 29.700 0.032 0.000 0.756 19 E HN 0.007 nan 8.360 nan 0.000 0.449 20 V N 1.762 121.646 119.914 -0.051 0.000 2.392 20 V HA -0.278 3.842 4.120 0.000 0.000 0.249 20 V C 1.754 177.833 176.094 -0.025 0.000 1.059 20 V CA 2.176 64.449 62.300 -0.046 0.000 1.051 20 V CB -0.644 31.139 31.823 -0.066 0.000 0.658 20 V HN 0.314 nan 8.190 nan 0.000 0.455 21 D N 0.569 120.956 120.400 -0.021 0.000 2.097 21 D HA -0.121 4.519 4.640 0.000 0.000 0.195 21 D C 2.265 178.564 176.300 -0.002 0.000 0.989 21 D CA 1.743 55.737 54.000 -0.011 0.000 0.827 21 D CB -0.379 40.416 40.800 -0.007 0.000 0.966 21 D HN 0.451 nan 8.370 nan 0.000 0.456 22 A N 0.654 123.477 122.820 0.006 0.000 1.972 22 A HA -0.128 4.192 4.320 0.000 0.000 0.219 22 A C 2.358 179.948 177.584 0.009 0.000 1.169 22 A CA 0.855 52.900 52.037 0.012 0.000 0.635 22 A CB -0.608 18.406 19.000 0.023 0.000 0.810 22 A HN 0.208 nan 8.150 nan 0.000 0.446 23 I N -0.732 119.841 120.570 0.005 0.000 2.277 23 I HA -0.148 4.022 4.170 0.000 0.000 0.243 23 I C 2.196 178.313 176.117 -0.000 0.000 1.094 23 I CA 0.854 62.156 61.300 0.003 0.000 1.393 23 I CB -0.337 37.663 38.000 -0.001 0.000 1.078 23 I HN 0.114 nan 8.210 nan 0.000 0.417 24 V N 0.974 120.885 119.914 -0.005 0.000 2.594 24 V HA -0.273 3.847 4.120 0.000 0.000 0.253 24 V C 2.430 178.522 176.094 -0.002 0.000 1.069 24 V CA 1.895 64.192 62.300 -0.005 0.000 1.082 24 V CB -0.716 31.102 31.823 -0.009 0.000 0.680 24 V HN 0.486 nan 8.190 nan 0.000 0.469 25 E N 0.175 120.375 120.200 -0.000 0.000 2.028 25 E HA -0.185 4.165 4.350 0.000 0.000 0.191 25 E C 2.058 178.659 176.600 0.003 0.000 0.988 25 E CA 1.251 57.652 56.400 0.002 0.000 0.799 25 E CB -0.116 29.587 29.700 0.004 0.000 0.755 25 E HN 0.523 nan 8.360 nan 0.000 0.447 26 M N 0.425 120.028 119.600 0.004 0.000 2.682 26 M HA 0.065 4.545 4.480 0.000 0.000 0.235 26 M C 1.375 177.677 176.300 0.003 0.000 1.114 26 M CA 0.397 55.700 55.300 0.005 0.000 1.053 26 M CB 0.304 32.908 32.600 0.007 0.000 1.599 26 M HN 0.221 nan 8.290 nan 0.000 0.520 27 I N -0.756 119.815 120.570 0.002 0.000 3.081 27 I HA -0.087 4.083 4.170 0.000 0.000 0.274 27 I C 1.817 177.934 176.117 0.000 0.000 1.178 27 I CA 0.621 61.922 61.300 0.001 0.000 1.460 27 I CB 0.112 38.111 38.000 -0.001 0.000 1.137 27 I HN 0.276 nan 8.210 nan 0.000 0.443 28 E N 0.738 120.938 120.200 0.000 0.000 2.076 28 E HA -0.057 4.293 4.350 0.000 0.000 0.190 28 E C 1.151 177.751 176.600 0.001 0.000 0.979 28 E CA 0.837 57.236 56.400 -0.000 0.000 0.807 28 E CB 0.131 29.831 29.700 -0.001 0.000 0.761 28 E HN 0.418 nan 8.360 nan 0.000 0.454 64 N N -0.030 118.680 118.700 0.017 0.000 2.272 64 N HA -0.177 4.563 4.740 0.000 0.000 0.185 64 N C 1.239 176.748 175.510 -0.001 0.000 1.014 64 N CA 1.922 54.977 53.050 0.008 0.000 0.870 64 N CB 0.135 38.627 38.487 0.008 0.000 0.975 64 N HN 0.599 nan 8.380 nan 0.000 0.433 65 T N -0.336 114.215 114.554 -0.004 0.000 2.896 65 T HA 0.038 4.388 4.350 0.000 0.000 0.263 65 T C 1.887 176.569 174.700 -0.030 0.000 1.050 65 T CA 0.458 62.548 62.100 -0.017 0.000 1.140 65 T CB -0.377 68.478 68.868 -0.022 0.000 0.877 65 T HN 0.118 nan 8.240 nan 0.000 0.457 66 L N 0.272 121.476 121.223 -0.032 0.000 2.465 66 L HA 0.196 4.536 4.340 0.000 0.000 0.224 66 L C 2.331 179.185 176.870 -0.026 0.000 1.145 66 L CA 0.462 55.276 54.840 -0.045 0.000 0.834 66 L CB -0.509 41.520 42.059 -0.051 0.000 0.944 66 L HN 0.284 nan 8.230 nan 0.000 0.451 67 L N -0.850 120.364 121.223 -0.014 0.000 2.130 67 L HA -0.061 4.279 4.340 0.000 0.000 0.200 67 L C 2.313 179.176 176.870 -0.011 0.000 1.075 67 L CA 0.854 55.690 54.840 -0.008 0.000 0.768 67 L CB -0.402 41.656 42.059 -0.001 0.000 0.933 67 L HN 0.187 nan 8.230 nan 0.000 0.451 68 E N 0.172 120.364 120.200 -0.012 0.000 2.160 68 E HA -0.257 4.093 4.350 0.000 0.000 0.195 68 E C 2.169 178.759 176.600 -0.018 0.000 0.991 68 E CA 0.897 57.289 56.400 -0.013 0.000 0.810 68 E CB -0.019 29.674 29.700 -0.012 0.000 0.742 68 E HN 0.181 nan 8.360 nan 0.000 0.466 69 R N 1.072 121.557 120.500 -0.025 0.000 2.073 69 R HA -0.097 4.243 4.340 0.000 0.000 0.234 69 R C 2.065 178.349 176.300 -0.027 0.000 1.134 69 R CA 1.696 57.777 56.100 -0.031 0.000 0.952 69 R CB -0.627 29.645 30.300 -0.046 0.000 0.850 69 R HN 0.163 nan 8.270 nan 0.000 0.433 70 A N 0.136 122.942 122.820 -0.024 0.000 1.930 70 A HA -0.054 4.266 4.320 0.000 0.000 0.217 70 A C 2.219 179.795 177.584 -0.014 0.000 1.175 70 A CA 1.297 53.323 52.037 -0.019 0.000 0.627 70 A CB -0.530 18.461 19.000 -0.015 0.000 0.815 70 A HN 0.328 nan 8.150 nan 0.000 0.443 71 L N -0.521 120.695 121.223 -0.012 0.000 2.027 71 L HA -0.171 4.169 4.340 0.000 0.000 0.206 71 L C 1.984 178.848 176.870 -0.010 0.000 1.074 71 L CA 1.382 56.217 54.840 -0.009 0.000 0.745 71 L CB -0.792 41.262 42.059 -0.007 0.000 0.898 71 L HN 0.254 nan 8.230 nan 0.000 0.433 72 D N 0.034 120.427 120.400 -0.012 0.000 2.228 72 D HA -0.113 4.527 4.640 0.000 0.000 0.203 72 D C 0.540 176.833 176.300 -0.012 0.000 0.988 72 D CA 1.019 55.012 54.000 -0.012 0.000 0.864 72 D CB -0.254 40.537 40.800 -0.014 0.000 0.928 72 D HN 0.373 nan 8.370 nan 0.000 0.469 73 D N 0.000 120.392 120.400 -0.013 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 -0.015 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000