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 1vq9_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 0.000 176.032 176.117 -0.141 0.000 1.063 12 I CA 0.000 61.233 61.300 -0.111 0.000 1.566 12 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 13 P HA -0.014 nan 4.420 nan 0.000 0.266 13 P C 0.862 178.017 177.300 -0.243 0.000 1.180 13 P CA 0.513 63.499 63.100 -0.190 0.000 0.765 13 P CB 0.768 32.276 31.700 -0.319 0.000 0.806 14 E N 1.240 121.398 120.200 -0.070 0.000 2.204 14 E HA -0.127 4.223 4.350 0.000 0.000 0.194 14 E C 1.556 178.149 176.600 -0.012 0.000 0.989 14 E CA 0.740 57.122 56.400 -0.031 0.000 0.824 14 E CB -0.162 29.563 29.700 0.042 0.000 0.756 14 E HN 0.711 nan 8.360 nan 0.000 0.477 15 W N 1.326 122.626 121.300 -0.000 0.000 2.518 15 W HA 0.024 4.684 4.660 -0.000 0.000 0.273 15 W C 1.103 177.622 176.519 -0.000 0.000 1.247 15 W CA 0.297 57.642 57.345 -0.000 0.000 1.288 15 W CB -0.313 29.147 29.460 -0.000 0.000 1.107 15 W HN -0.117 nan 8.180 nan 0.000 0.586 16 K N 0.874 120.717 120.400 -0.929 0.000 2.167 16 K HA -0.085 4.235 4.320 0.000 0.000 0.203 16 K C 2.277 178.681 176.600 -0.326 0.000 1.052 16 K CA 1.256 57.048 56.287 -0.825 0.000 0.956 16 K CB -0.184 31.731 32.500 -0.974 0.000 0.735 16 K HN 0.195 nan 8.250 nan 0.000 0.451 17 Q N 0.844 120.496 119.800 -0.247 0.000 2.049 17 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 17 Q C 1.796 177.762 176.000 -0.057 0.000 0.971 17 Q CA 1.265 56.993 55.803 -0.125 0.000 0.833 17 Q CB 0.138 28.816 28.738 -0.099 0.000 0.896 17 Q HN 0.327 nan 8.270 nan 0.000 0.434 18 E N 0.338 120.528 120.200 -0.018 0.000 2.150 18 E HA -0.220 4.130 4.350 0.000 0.000 0.193 18 E C 1.798 178.421 176.600 0.039 0.000 0.985 18 E CA 0.908 57.324 56.400 0.027 0.000 0.814 18 E CB 0.121 29.861 29.700 0.068 0.000 0.752 18 E HN 0.219 nan 8.360 nan 0.000 0.466 19 E N 0.660 120.891 120.200 0.052 0.000 2.017 19 E HA -0.167 4.183 4.350 0.000 0.000 0.193 19 E C 2.020 178.635 176.600 0.026 0.000 0.997 19 E CA 1.266 57.708 56.400 0.070 0.000 0.804 19 E CB -0.257 29.514 29.700 0.117 0.000 0.757 19 E HN -0.006 nan 8.360 nan 0.000 0.448 20 V N 1.909 121.816 119.914 -0.012 0.000 2.250 20 V HA -0.337 3.783 4.120 0.000 0.000 0.250 20 V C 1.846 177.937 176.094 -0.005 0.000 1.060 20 V CA 2.416 64.706 62.300 -0.017 0.000 1.030 20 V CB -0.720 31.079 31.823 -0.040 0.000 0.643 20 V HN 0.385 nan 8.190 nan 0.000 0.445 21 D N -0.059 120.338 120.400 -0.005 0.000 2.263 21 D HA -0.091 4.549 4.640 0.000 0.000 0.208 21 D C 2.052 178.357 176.300 0.009 0.000 0.971 21 D CA 1.456 55.456 54.000 0.000 0.000 0.867 21 D CB -0.074 40.725 40.800 -0.001 0.000 0.929 21 D HN 0.531 nan 8.370 nan 0.000 0.492 22 A N 0.470 123.300 122.820 0.017 0.000 1.935 22 A HA 0.018 4.338 4.320 0.000 0.000 0.214 22 A C 2.290 179.886 177.584 0.020 0.000 1.178 22 A CA 0.238 52.289 52.037 0.023 0.000 0.640 22 A CB -0.278 18.743 19.000 0.036 0.000 0.825 22 A HN 0.103 nan 8.150 nan 0.000 0.447 23 I N -0.286 120.296 120.570 0.019 0.000 2.233 23 I HA -0.170 4.000 4.170 0.000 0.000 0.243 23 I C 2.233 178.356 176.117 0.010 0.000 1.093 23 I CA 0.966 62.276 61.300 0.016 0.000 1.380 23 I CB -0.339 37.670 38.000 0.016 0.000 1.067 23 I HN 0.106 nan 8.210 nan 0.000 0.413 24 V N 0.801 120.718 119.914 0.006 0.000 2.568 24 V HA -0.305 3.815 4.120 0.000 0.000 0.253 24 V C 2.404 178.501 176.094 0.004 0.000 1.072 24 V CA 1.988 64.290 62.300 0.003 0.000 1.084 24 V CB -0.738 31.084 31.823 -0.001 0.000 0.676 24 V HN 0.483 nan 8.190 nan 0.000 0.469 25 E N -0.598 119.605 120.200 0.006 0.000 2.152 25 E HA -0.145 4.205 4.350 0.000 0.000 0.192 25 E C 2.244 178.849 176.600 0.007 0.000 0.983 25 E CA 0.942 57.346 56.400 0.007 0.000 0.818 25 E CB -0.013 29.692 29.700 0.009 0.000 0.758 25 E HN 0.569 nan 8.360 nan 0.000 0.467 26 M N -0.086 119.519 119.600 0.009 0.000 2.248 26 M HA -0.024 4.456 4.480 0.000 0.000 0.265 26 M C 2.206 178.510 176.300 0.007 0.000 1.079 26 M CA 0.892 56.197 55.300 0.009 0.000 1.150 26 M CB -0.031 32.575 32.600 0.011 0.000 1.366 26 M HN 0.145 nan 8.290 nan 0.000 0.433 27 I N 0.084 120.658 120.570 0.006 0.000 2.286 27 I HA -0.276 3.894 4.170 0.000 0.000 0.248 27 I C 2.293 178.413 176.117 0.004 0.000 1.115 27 I CA 1.342 62.645 61.300 0.005 0.000 1.392 27 I CB -0.447 37.555 38.000 0.004 0.000 1.065 27 I HN 0.388 nan 8.210 nan 0.000 0.418 28 E N 0.848 121.050 120.200 0.003 0.000 2.031 28 E HA -0.144 4.206 4.350 0.000 0.000 0.193 28 E C 1.393 177.995 176.600 0.003 0.000 0.994 28 E CA 1.276 57.677 56.400 0.003 0.000 0.800 28 E CB 0.130 29.832 29.700 0.002 0.000 0.752 28 E HN 0.542 nan 8.360 nan 0.000 0.447 64 N N 0.325 119.043 118.700 0.030 0.000 2.061 64 N HA -0.235 4.505 4.740 0.000 0.000 0.193 64 N C 1.532 177.049 175.510 0.013 0.000 1.030 64 N CA 2.252 55.313 53.050 0.019 0.000 0.856 64 N CB -0.044 38.452 38.487 0.016 0.000 1.023 64 N HN 0.680 nan 8.380 nan 0.000 0.424 65 T N 0.562 115.123 114.554 0.012 0.000 2.699 65 T HA -0.133 4.217 4.350 0.000 0.000 0.268 65 T C 1.960 176.655 174.700 -0.007 0.000 1.036 65 T CA 0.953 63.054 62.100 0.000 0.000 1.147 65 T CB -0.638 68.228 68.868 -0.003 0.000 0.862 65 T HN 0.152 nan 8.240 nan 0.000 0.446 66 L N 0.277 121.499 121.223 -0.002 0.000 2.072 66 L HA 0.098 4.438 4.340 0.000 0.000 0.205 66 L C 2.857 179.726 176.870 -0.002 0.000 1.079 66 L CA 1.040 55.874 54.840 -0.010 0.000 0.752 66 L CB -0.693 41.369 42.059 0.005 0.000 0.906 66 L HN 0.275 nan 8.230 nan 0.000 0.436 67 L N -0.331 120.897 121.223 0.008 0.000 2.093 67 L HA -0.178 4.162 4.340 0.000 0.000 0.208 67 L C 2.483 179.354 176.870 0.002 0.000 1.085 67 L CA 1.235 56.080 54.840 0.008 0.000 0.755 67 L CB -0.558 41.509 42.059 0.012 0.000 0.904 67 L HN 0.298 nan 8.230 nan 0.000 0.435 68 E N 0.028 120.227 120.200 -0.000 0.000 2.051 68 E HA -0.248 4.102 4.350 0.000 0.000 0.192 68 E C 2.228 178.823 176.600 -0.008 0.000 0.991 68 E CA 0.932 57.330 56.400 -0.003 0.000 0.799 68 E CB -0.073 29.625 29.700 -0.004 0.000 0.748 68 E HN 0.201 nan 8.360 nan 0.000 0.449 69 R N 1.127 121.619 120.500 -0.013 0.000 2.112 69 R HA -0.214 4.126 4.340 0.000 0.000 0.242 69 R C 2.100 178.391 176.300 -0.016 0.000 1.137 69 R CA 1.931 58.019 56.100 -0.019 0.000 0.944 69 R CB -0.791 29.491 30.300 -0.030 0.000 0.857 69 R HN 0.204 nan 8.270 nan 0.000 0.435 70 A N 0.219 123.032 122.820 -0.012 0.000 1.851 70 A HA -0.138 4.182 4.320 0.000 0.000 0.216 70 A C 2.303 179.884 177.584 -0.006 0.000 1.195 70 A CA 1.748 53.780 52.037 -0.008 0.000 0.622 70 A CB -0.819 18.179 19.000 -0.003 0.000 0.831 70 A HN 0.365 nan 8.150 nan 0.000 0.444 71 L N -0.440 120.781 121.223 -0.004 0.000 2.261 71 L HA -0.183 4.157 4.340 0.000 0.000 0.216 71 L C 1.839 178.706 176.870 -0.004 0.000 1.114 71 L CA 1.185 56.023 54.840 -0.002 0.000 0.777 71 L CB -0.519 41.540 42.059 -0.001 0.000 0.910 71 L HN 0.386 nan 8.230 nan 0.000 0.440 72 D N -0.330 120.066 120.400 -0.007 0.000 2.312 72 D HA -0.060 4.580 4.640 0.000 0.000 0.211 72 D C 0.453 176.748 176.300 -0.008 0.000 0.964 72 D CA 0.671 54.667 54.000 -0.008 0.000 0.877 72 D CB 0.164 40.958 40.800 -0.010 0.000 0.924 72 D HN 0.359 nan 8.370 nan 0.000 0.515 73 D N 0.000 120.395 120.400 -0.008 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 -0.008 0.000 0.000 73 D CB 0.000 40.794 40.800 -0.009 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000