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 1vqk_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 0.000 176.064 176.117 -0.089 0.000 1.063 12 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 12 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 13 P HA -0.040 nan 4.420 nan 0.000 0.263 13 P C 0.888 178.088 177.300 -0.166 0.000 1.162 13 P CA 0.680 63.723 63.100 -0.096 0.000 0.758 13 P CB 0.762 32.364 31.700 -0.162 0.000 0.773 14 E N 1.906 122.098 120.200 -0.012 0.000 2.106 14 E HA -0.148 4.202 4.350 0.000 0.000 0.192 14 E C 1.671 178.274 176.600 0.004 0.000 0.984 14 E CA 0.898 57.297 56.400 -0.001 0.000 0.806 14 E CB -0.215 29.521 29.700 0.061 0.000 0.750 14 E HN 0.715 nan 8.360 nan 0.000 0.458 15 W N 1.593 122.893 121.300 -0.000 0.000 2.402 15 W HA -0.095 4.565 4.660 -0.000 0.000 0.286 15 W C 1.111 177.630 176.519 -0.000 0.000 1.221 15 W CA 0.567 57.912 57.345 -0.000 0.000 1.257 15 W CB -0.461 28.999 29.460 -0.000 0.000 1.120 15 W HN -0.097 nan 8.180 nan 0.000 0.551 16 K N 0.759 120.550 120.400 -1.015 0.000 2.217 16 K HA -0.109 4.211 4.320 0.000 0.000 0.202 16 K C 2.311 178.683 176.600 -0.380 0.000 1.051 16 K CA 1.521 57.245 56.287 -0.938 0.000 0.952 16 K CB -0.188 31.702 32.500 -1.017 0.000 0.736 16 K HN 0.278 nan 8.250 nan 0.000 0.453 17 Q N 0.717 120.360 119.800 -0.261 0.000 2.049 17 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 17 Q C 1.791 177.748 176.000 -0.071 0.000 0.971 17 Q CA 1.132 56.854 55.803 -0.135 0.000 0.833 17 Q CB 0.074 28.754 28.738 -0.097 0.000 0.896 17 Q HN 0.352 nan 8.270 nan 0.000 0.434 18 E N 0.680 120.861 120.200 -0.031 0.000 2.150 18 E HA -0.216 4.134 4.350 0.000 0.000 0.193 18 E C 1.816 178.430 176.600 0.025 0.000 0.985 18 E CA 0.892 57.302 56.400 0.016 0.000 0.814 18 E CB 0.108 29.845 29.700 0.061 0.000 0.752 18 E HN 0.224 nan 8.360 nan 0.000 0.466 19 E N 0.770 120.984 120.200 0.025 0.000 2.017 19 E HA -0.174 4.176 4.350 0.000 0.000 0.193 19 E C 2.032 178.636 176.600 0.006 0.000 0.997 19 E CA 1.321 57.747 56.400 0.044 0.000 0.804 19 E CB -0.267 29.466 29.700 0.056 0.000 0.757 19 E HN 0.006 nan 8.360 nan 0.000 0.448 20 V N 1.906 121.800 119.914 -0.033 0.000 2.278 20 V HA -0.333 3.787 4.120 0.000 0.000 0.251 20 V C 1.900 177.985 176.094 -0.015 0.000 1.062 20 V CA 2.349 64.630 62.300 -0.031 0.000 1.038 20 V CB -0.744 31.048 31.823 -0.053 0.000 0.646 20 V HN 0.365 nan 8.190 nan 0.000 0.447 21 D N 0.278 120.671 120.400 -0.013 0.000 2.144 21 D HA -0.134 4.506 4.640 0.000 0.000 0.199 21 D C 2.204 178.507 176.300 0.004 0.000 0.984 21 D CA 1.663 55.660 54.000 -0.005 0.000 0.834 21 D CB -0.244 40.554 40.800 -0.003 0.000 0.955 21 D HN 0.506 nan 8.370 nan 0.000 0.465 22 A N 0.746 123.573 122.820 0.012 0.000 1.930 22 A HA -0.079 4.241 4.320 0.000 0.000 0.217 22 A C 2.361 179.955 177.584 0.015 0.000 1.175 22 A CA 0.642 52.690 52.037 0.018 0.000 0.627 22 A CB -0.513 18.506 19.000 0.031 0.000 0.815 22 A HN 0.153 nan 8.150 nan 0.000 0.443 23 I N -0.428 120.150 120.570 0.013 0.000 2.233 23 I HA -0.167 4.003 4.170 0.000 0.000 0.243 23 I C 2.202 178.322 176.117 0.005 0.000 1.093 23 I CA 0.963 62.270 61.300 0.011 0.000 1.380 23 I CB -0.362 37.643 38.000 0.008 0.000 1.067 23 I HN 0.111 nan 8.210 nan 0.000 0.413 24 V N 0.868 120.783 119.914 0.001 0.000 2.688 24 V HA -0.281 3.839 4.120 0.000 0.000 0.256 24 V C 2.403 178.497 176.094 0.001 0.000 1.084 24 V CA 1.907 64.206 62.300 -0.001 0.000 1.103 24 V CB -0.757 31.063 31.823 -0.005 0.000 0.688 24 V HN 0.488 nan 8.190 nan 0.000 0.480 25 E N -0.335 119.867 120.200 0.003 0.000 2.107 25 E HA -0.157 4.193 4.350 0.000 0.000 0.191 25 E C 2.266 178.869 176.600 0.005 0.000 0.982 25 E CA 1.037 57.440 56.400 0.005 0.000 0.809 25 E CB -0.046 29.658 29.700 0.007 0.000 0.756 25 E HN 0.554 nan 8.360 nan 0.000 0.459 26 M N 0.121 119.725 119.600 0.007 0.000 2.160 26 M HA -0.056 4.424 4.480 0.000 0.000 0.264 26 M C 2.258 178.561 176.300 0.005 0.000 1.073 26 M CA 1.022 56.327 55.300 0.007 0.000 1.142 26 M CB -0.101 32.504 32.600 0.009 0.000 1.358 26 M HN 0.164 nan 8.290 nan 0.000 0.422 27 I N 0.082 120.654 120.570 0.004 0.000 2.208 27 I HA -0.299 3.871 4.170 0.000 0.000 0.245 27 I C 2.326 178.444 176.117 0.002 0.000 1.097 27 I CA 1.447 62.749 61.300 0.003 0.000 1.363 27 I CB -0.561 37.440 38.000 0.002 0.000 1.051 27 I HN 0.384 nan 8.210 nan 0.000 0.413 28 E N 0.879 121.080 120.200 0.002 0.000 2.097 28 E HA -0.174 4.176 4.350 0.000 0.000 0.196 28 E C 1.245 177.846 176.600 0.002 0.000 1.000 28 E CA 1.383 57.783 56.400 0.001 0.000 0.804 28 E CB 0.138 29.838 29.700 0.001 0.000 0.740 28 E HN 0.596 nan 8.360 nan 0.000 0.454 64 N N 0.156 118.871 118.700 0.025 0.000 2.104 64 N HA -0.220 4.520 4.740 0.000 0.000 0.190 64 N C 1.476 176.989 175.510 0.006 0.000 1.024 64 N CA 2.135 55.194 53.050 0.014 0.000 0.853 64 N CB -0.030 38.465 38.487 0.013 0.000 1.008 64 N HN 0.666 nan 8.380 nan 0.000 0.424 65 T N 0.273 114.829 114.554 0.004 0.000 2.759 65 T HA -0.086 4.264 4.350 0.000 0.000 0.269 65 T C 1.940 176.627 174.700 -0.021 0.000 1.042 65 T CA 0.828 62.922 62.100 -0.010 0.000 1.140 65 T CB -0.528 68.332 68.868 -0.014 0.000 0.864 65 T HN 0.149 nan 8.240 nan 0.000 0.455 66 L N 0.077 121.289 121.223 -0.020 0.000 2.156 66 L HA 0.129 4.469 4.340 0.000 0.000 0.208 66 L C 2.770 179.630 176.870 -0.016 0.000 1.095 66 L CA 0.801 55.622 54.840 -0.032 0.000 0.770 66 L CB -0.601 41.441 42.059 -0.028 0.000 0.914 66 L HN 0.272 nan 8.230 nan 0.000 0.439 67 L N -0.309 120.912 121.223 -0.003 0.000 2.005 67 L HA -0.172 4.168 4.340 0.000 0.000 0.207 67 L C 2.507 179.374 176.870 -0.005 0.000 1.072 67 L CA 1.320 56.160 54.840 0.000 0.000 0.744 67 L CB -0.588 41.475 42.059 0.006 0.000 0.895 67 L HN 0.248 nan 8.230 nan 0.000 0.433 68 E N -0.051 120.146 120.200 -0.006 0.000 2.097 68 E HA -0.288 4.062 4.350 0.000 0.000 0.196 68 E C 2.219 178.811 176.600 -0.013 0.000 1.000 68 E CA 1.189 57.584 56.400 -0.008 0.000 0.804 68 E CB -0.107 29.588 29.700 -0.008 0.000 0.740 68 E HN 0.210 nan 8.360 nan 0.000 0.454 69 R N 1.048 121.536 120.500 -0.020 0.000 2.082 69 R HA -0.148 4.192 4.340 0.000 0.000 0.234 69 R C 2.134 178.420 176.300 -0.022 0.000 1.136 69 R CA 1.861 57.945 56.100 -0.027 0.000 0.935 69 R CB -0.814 29.462 30.300 -0.041 0.000 0.842 69 R HN 0.180 nan 8.270 nan 0.000 0.430 70 A N 0.398 123.206 122.820 -0.019 0.000 1.908 70 A HA -0.132 4.188 4.320 0.000 0.000 0.218 70 A C 2.303 179.881 177.584 -0.010 0.000 1.181 70 A CA 1.730 53.758 52.037 -0.014 0.000 0.627 70 A CB -0.742 18.252 19.000 -0.009 0.000 0.818 70 A HN 0.352 nan 8.150 nan 0.000 0.445 71 L N -0.525 120.693 121.223 -0.008 0.000 1.989 71 L HA -0.215 4.125 4.340 0.000 0.000 0.211 71 L C 2.093 178.959 176.870 -0.008 0.000 1.071 71 L CA 1.632 56.468 54.840 -0.006 0.000 0.749 71 L CB -0.889 41.168 42.059 -0.005 0.000 0.890 71 L HN 0.340 nan 8.230 nan 0.000 0.431 72 D N 0.044 120.438 120.400 -0.010 0.000 2.271 72 D HA -0.116 4.524 4.640 0.000 0.000 0.207 72 D C 0.553 176.847 176.300 -0.011 0.000 0.983 72 D CA 0.994 54.988 54.000 -0.010 0.000 0.878 72 D CB -0.046 40.746 40.800 -0.013 0.000 0.920 72 D HN 0.420 nan 8.370 nan 0.000 0.479 73 D N 0.000 120.393 120.400 -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 53.993 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