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 1vql_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 0.000 176.062 176.117 -0.092 0.000 1.063 12 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 12 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 13 P HA -0.021 nan 4.420 nan 0.000 0.263 13 P C 0.878 178.065 177.300 -0.189 0.000 1.168 13 P CA 0.596 63.629 63.100 -0.112 0.000 0.759 13 P CB 0.762 32.349 31.700 -0.189 0.000 0.782 14 E N 1.879 122.066 120.200 -0.022 0.000 2.150 14 E HA -0.144 4.206 4.350 0.000 0.000 0.193 14 E C 1.628 178.229 176.600 0.001 0.000 0.985 14 E CA 0.877 57.274 56.400 -0.006 0.000 0.814 14 E CB -0.194 29.542 29.700 0.060 0.000 0.752 14 E HN 0.717 nan 8.360 nan 0.000 0.466 15 W N 1.476 122.776 121.300 -0.000 0.000 2.425 15 W HA -0.043 4.617 4.660 -0.000 0.000 0.277 15 W C 1.122 177.641 176.519 -0.000 0.000 1.231 15 W CA 0.458 57.803 57.345 -0.000 0.000 1.248 15 W CB -0.448 29.012 29.460 -0.000 0.000 1.117 15 W HN -0.108 nan 8.180 nan 0.000 0.568 16 K N 0.772 120.562 120.400 -1.017 0.000 2.217 16 K HA -0.101 4.219 4.320 0.000 0.000 0.202 16 K C 2.286 178.660 176.600 -0.376 0.000 1.051 16 K CA 1.407 57.139 56.287 -0.925 0.000 0.952 16 K CB -0.133 31.751 32.500 -1.028 0.000 0.736 16 K HN 0.269 nan 8.250 nan 0.000 0.453 17 Q N 0.579 120.223 119.800 -0.259 0.000 2.096 17 Q HA -0.097 4.243 4.340 0.000 0.000 0.197 17 Q C 1.702 177.661 176.000 -0.069 0.000 0.964 17 Q CA 1.007 56.729 55.803 -0.134 0.000 0.838 17 Q CB 0.158 28.837 28.738 -0.099 0.000 0.906 17 Q HN 0.331 nan 8.270 nan 0.000 0.444 18 E N 0.613 120.795 120.200 -0.030 0.000 2.204 18 E HA -0.217 4.133 4.350 0.000 0.000 0.195 18 E C 1.749 178.364 176.600 0.025 0.000 0.990 18 E CA 0.899 57.309 56.400 0.017 0.000 0.821 18 E CB 0.141 29.877 29.700 0.061 0.000 0.750 18 E HN 0.224 nan 8.360 nan 0.000 0.477 19 E N 0.608 120.821 120.200 0.022 0.000 2.028 19 E HA -0.142 4.208 4.350 0.000 0.000 0.191 19 E C 2.026 178.628 176.600 0.003 0.000 0.988 19 E CA 1.066 57.490 56.400 0.039 0.000 0.799 19 E CB -0.153 29.585 29.700 0.062 0.000 0.755 19 E HN -0.010 nan 8.360 nan 0.000 0.447 20 V N 1.964 121.857 119.914 -0.036 0.000 2.250 20 V HA -0.329 3.791 4.120 0.000 0.000 0.250 20 V C 1.882 177.965 176.094 -0.018 0.000 1.060 20 V CA 2.375 64.654 62.300 -0.034 0.000 1.030 20 V CB -0.707 31.082 31.823 -0.056 0.000 0.643 20 V HN 0.366 nan 8.190 nan 0.000 0.445 21 D N 0.136 120.527 120.400 -0.016 0.000 2.178 21 D HA -0.114 4.526 4.640 0.000 0.000 0.201 21 D C 2.205 178.506 176.300 0.002 0.000 0.980 21 D CA 1.577 55.572 54.000 -0.008 0.000 0.842 21 D CB -0.196 40.600 40.800 -0.007 0.000 0.948 21 D HN 0.496 nan 8.370 nan 0.000 0.472 22 A N 0.980 123.805 122.820 0.009 0.000 1.898 22 A HA -0.111 4.209 4.320 0.000 0.000 0.216 22 A C 2.366 179.959 177.584 0.014 0.000 1.181 22 A CA 0.746 52.793 52.037 0.017 0.000 0.620 22 A CB -0.589 18.429 19.000 0.030 0.000 0.819 22 A HN 0.144 nan 8.150 nan 0.000 0.442 23 I N -0.369 120.209 120.570 0.012 0.000 2.163 23 I HA -0.199 3.971 4.170 0.000 0.000 0.240 23 I C 2.285 178.405 176.117 0.005 0.000 1.081 23 I CA 1.145 62.452 61.300 0.010 0.000 1.353 23 I CB -0.490 37.515 38.000 0.008 0.000 1.054 23 I HN 0.123 nan 8.210 nan 0.000 0.407 24 V N 0.890 120.805 119.914 0.001 0.000 2.546 24 V HA -0.328 3.792 4.120 0.000 0.000 0.254 24 V C 2.449 178.544 176.094 0.001 0.000 1.076 24 V CA 2.133 64.432 62.300 -0.001 0.000 1.087 24 V CB -0.786 31.034 31.823 -0.005 0.000 0.674 24 V HN 0.501 nan 8.190 nan 0.000 0.470 25 E N -0.545 119.657 120.200 0.003 0.000 2.107 25 E HA -0.181 4.169 4.350 0.000 0.000 0.191 25 E C 2.273 178.877 176.600 0.005 0.000 0.982 25 E CA 1.179 57.581 56.400 0.004 0.000 0.809 25 E CB -0.060 29.644 29.700 0.006 0.000 0.756 25 E HN 0.566 nan 8.360 nan 0.000 0.459 26 M N 0.068 119.672 119.600 0.007 0.000 2.160 26 M HA -0.061 4.419 4.480 0.000 0.000 0.264 26 M C 2.270 178.573 176.300 0.005 0.000 1.073 26 M CA 0.996 56.300 55.300 0.007 0.000 1.142 26 M CB -0.098 32.507 32.600 0.009 0.000 1.358 26 M HN 0.166 nan 8.290 nan 0.000 0.422 27 I N 0.073 120.645 120.570 0.004 0.000 2.208 27 I HA -0.303 3.867 4.170 0.000 0.000 0.245 27 I C 2.289 178.408 176.117 0.002 0.000 1.097 27 I CA 1.450 62.752 61.300 0.003 0.000 1.363 27 I CB -0.519 37.482 38.000 0.002 0.000 1.051 27 I HN 0.378 nan 8.210 nan 0.000 0.413 28 E N 0.807 121.008 120.200 0.002 0.000 2.038 28 E HA -0.170 4.180 4.350 0.000 0.000 0.195 28 E C 1.339 177.940 176.600 0.002 0.000 1.000 28 E CA 1.492 57.893 56.400 0.001 0.000 0.803 28 E CB 0.096 29.797 29.700 0.001 0.000 0.750 28 E HN 0.574 nan 8.360 nan 0.000 0.448 64 N N 0.249 118.965 118.700 0.027 0.000 2.091 64 N HA -0.253 4.487 4.740 0.000 0.000 0.193 64 N C 1.515 177.030 175.510 0.008 0.000 1.021 64 N CA 2.256 55.315 53.050 0.016 0.000 0.862 64 N CB -0.034 38.461 38.487 0.014 0.000 1.018 64 N HN 0.669 nan 8.380 nan 0.000 0.429 65 T N 0.354 114.911 114.554 0.006 0.000 2.720 65 T HA -0.110 4.240 4.350 0.000 0.000 0.268 65 T C 1.973 176.662 174.700 -0.018 0.000 1.037 65 T CA 0.887 62.982 62.100 -0.007 0.000 1.144 65 T CB -0.604 68.257 68.868 -0.011 0.000 0.864 65 T HN 0.155 nan 8.240 nan 0.000 0.444 66 L N 0.246 121.460 121.223 -0.016 0.000 2.072 66 L HA 0.085 4.425 4.340 0.000 0.000 0.205 66 L C 2.870 179.731 176.870 -0.014 0.000 1.079 66 L CA 0.985 55.808 54.840 -0.028 0.000 0.752 66 L CB -0.699 41.347 42.059 -0.021 0.000 0.906 66 L HN 0.258 nan 8.230 nan 0.000 0.436 67 L N -0.247 120.975 121.223 -0.001 0.000 2.017 67 L HA -0.204 4.136 4.340 0.000 0.000 0.208 67 L C 2.580 179.447 176.870 -0.004 0.000 1.073 67 L CA 1.435 56.276 54.840 0.001 0.000 0.745 67 L CB -0.594 41.469 42.059 0.007 0.000 0.894 67 L HN 0.298 nan 8.230 nan 0.000 0.432 68 E N -0.115 120.082 120.200 -0.006 0.000 2.051 68 E HA -0.270 4.080 4.350 0.000 0.000 0.192 68 E C 2.234 178.826 176.600 -0.013 0.000 0.991 68 E CA 1.053 57.449 56.400 -0.008 0.000 0.799 68 E CB -0.116 29.580 29.700 -0.007 0.000 0.748 68 E HN 0.210 nan 8.360 nan 0.000 0.449 69 R N 1.161 121.649 120.500 -0.019 0.000 2.096 69 R HA -0.198 4.142 4.340 0.000 0.000 0.240 69 R C 2.070 178.357 176.300 -0.022 0.000 1.139 69 R CA 1.880 57.964 56.100 -0.026 0.000 0.952 69 R CB -0.740 29.537 30.300 -0.039 0.000 0.854 69 R HN 0.196 nan 8.270 nan 0.000 0.436 70 A N 0.280 123.088 122.820 -0.019 0.000 1.858 70 A HA -0.109 4.211 4.320 0.000 0.000 0.216 70 A C 2.304 179.882 177.584 -0.010 0.000 1.190 70 A CA 1.640 53.668 52.037 -0.014 0.000 0.617 70 A CB -0.789 18.205 19.000 -0.010 0.000 0.827 70 A HN 0.351 nan 8.150 nan 0.000 0.443 71 L N -0.266 120.952 121.223 -0.008 0.000 2.081 71 L HA -0.251 4.089 4.340 0.000 0.000 0.212 71 L C 1.925 178.791 176.870 -0.007 0.000 1.080 71 L CA 1.622 56.458 54.840 -0.006 0.000 0.754 71 L CB -0.773 41.284 42.059 -0.004 0.000 0.893 71 L HN 0.388 nan 8.230 nan 0.000 0.433 72 D N -0.194 120.200 120.400 -0.009 0.000 2.351 72 D HA -0.078 4.562 4.640 0.000 0.000 0.216 72 D C 0.487 176.780 176.300 -0.010 0.000 0.968 72 D CA 0.832 54.826 54.000 -0.010 0.000 0.899 72 D CB 0.046 40.839 40.800 -0.012 0.000 0.907 72 D HN 0.423 nan 8.370 nan 0.000 0.514 73 D N 0.000 120.394 120.400 -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 53.994 54.000 -0.010 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