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 2nrn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLADKV EELLSKNYHL ANEVARLAKL VGER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 1.249 121.650 120.400 0.001 0.000 2.057 2 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 2 K C 1.268 177.869 176.600 0.001 0.000 1.049 2 K CA 2.483 58.771 56.287 0.001 0.000 0.931 2 K CB -0.430 32.070 32.500 0.001 0.000 0.714 2 K HN 0.608 nan 8.250 nan 0.000 0.440 3 V N 0.843 120.758 119.914 0.001 0.000 2.287 3 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 3 V C 2.344 178.438 176.094 0.001 0.000 1.053 3 V CA 2.173 64.474 62.300 0.001 0.000 1.027 3 V CB -0.502 31.321 31.823 0.000 0.000 0.646 3 V HN 0.341 nan 8.190 nan 0.000 0.447 4 K N -0.015 120.386 120.400 0.001 0.000 2.057 4 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 4 K C 2.230 178.831 176.600 0.001 0.000 1.049 4 K CA 1.549 57.836 56.287 0.001 0.000 0.931 4 K CB -0.313 32.188 32.500 0.001 0.000 0.714 4 K HN 0.542 nan 8.250 nan 0.000 0.440 5 Q N -0.160 119.641 119.800 0.002 0.000 2.061 5 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 5 Q C 2.096 178.098 176.000 0.003 0.000 0.984 5 Q CA 1.781 57.585 55.803 0.003 0.000 0.846 5 Q CB -0.159 28.581 28.738 0.003 0.000 0.902 5 Q HN 0.300 nan 8.270 nan 0.000 0.421 6 L N -0.170 121.055 121.223 0.003 0.000 2.109 6 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 6 L C 2.496 179.367 176.870 0.003 0.000 1.086 6 L CA 0.738 55.579 54.840 0.003 0.000 0.760 6 L CB -0.562 41.498 42.059 0.002 0.000 0.910 6 L HN 0.208 nan 8.230 nan 0.000 0.437 7 A N 0.042 122.863 122.820 0.001 0.000 1.902 7 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 7 A C 1.896 179.481 177.584 0.001 0.000 1.181 7 A CA 1.980 54.017 52.037 0.000 0.000 0.623 7 A CB -0.480 18.519 19.000 -0.001 0.000 0.818 7 A HN 0.337 nan 8.150 nan 0.000 0.443 8 D N -0.479 119.922 120.400 0.002 0.000 2.117 8 D HA -0.127 4.512 4.640 -0.000 0.000 0.197 8 D C 1.916 178.220 176.300 0.007 0.000 0.987 8 D CA 1.588 55.590 54.000 0.004 0.000 0.829 8 D CB -0.188 40.615 40.800 0.005 0.000 0.961 8 D HN 0.381 nan 8.370 nan 0.000 0.460 9 K N 0.866 121.271 120.400 0.007 0.000 2.097 9 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 9 K C 1.888 178.494 176.600 0.010 0.000 1.049 9 K CA 0.660 56.953 56.287 0.009 0.000 0.933 9 K CB -0.526 31.979 32.500 0.008 0.000 0.717 9 K HN -0.043 nan 8.250 nan 0.000 0.442 10 V N 1.458 121.376 119.914 0.007 0.000 2.287 10 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 10 V C 2.227 178.324 176.094 0.005 0.000 1.053 10 V CA 2.045 64.349 62.300 0.006 0.000 1.027 10 V CB -0.482 31.342 31.823 0.002 0.000 0.646 10 V HN 0.367 nan 8.190 nan 0.000 0.447 11 E N -0.146 120.055 120.200 0.003 0.000 2.077 11 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 11 E C 2.188 178.795 176.600 0.012 0.000 0.989 11 E CA 1.468 57.868 56.400 0.001 0.000 0.800 11 E CB -0.321 29.378 29.700 -0.002 0.000 0.746 11 E HN 0.765 nan 8.360 nan 0.000 0.452 12 E N 0.578 120.790 120.200 0.019 0.000 2.051 12 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 12 E C 2.240 178.864 176.600 0.041 0.000 0.991 12 E CA 0.812 57.231 56.400 0.032 0.000 0.799 12 E CB -0.056 29.660 29.700 0.027 0.000 0.748 12 E HN 0.190 nan 8.360 nan 0.000 0.449 13 L N 0.558 121.799 121.223 0.030 0.000 2.109 13 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 13 L C 2.611 179.503 176.870 0.037 0.000 1.086 13 L CA 0.505 55.365 54.840 0.034 0.000 0.760 13 L CB -0.278 41.795 42.059 0.024 0.000 0.910 13 L HN 0.225 nan 8.230 nan 0.000 0.437 14 L N -0.891 120.346 121.223 0.024 0.000 2.042 14 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 14 L C 2.864 179.752 176.870 0.030 0.000 1.076 14 L CA 1.494 56.345 54.840 0.018 0.000 0.749 14 L CB -0.547 41.507 42.059 -0.008 0.000 0.893 14 L HN 0.281 nan 8.230 nan 0.000 0.432 15 S N -0.057 115.663 115.700 0.034 0.000 2.345 15 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 15 S C 2.017 176.709 174.600 0.154 0.000 1.031 15 S CA 1.369 59.607 58.200 0.064 0.000 0.996 15 S CB -0.016 63.252 63.200 0.113 0.000 0.882 15 S HN 0.317 nan 8.310 nan 0.000 0.445 16 K N 0.808 121.298 120.400 0.148 0.000 2.057 16 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 16 K C 2.037 178.706 176.600 0.116 0.000 1.049 16 K CA 1.593 57.973 56.287 0.155 0.000 0.931 16 K CB -0.281 32.275 32.500 0.095 0.000 0.714 16 K HN 0.330 nan 8.250 nan 0.000 0.440 17 N N 0.358 119.105 118.700 0.079 0.000 2.188 17 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 17 N C 1.612 177.150 175.510 0.046 0.000 1.018 17 N CA 1.022 54.105 53.050 0.054 0.000 0.858 17 N CB -0.433 38.081 38.487 0.045 0.000 0.989 17 N HN 0.247 nan 8.380 nan 0.000 0.426 18 Y N 1.583 121.827 120.300 -0.093 0.000 2.145 18 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 18 Y C 2.381 178.184 175.900 -0.161 0.000 1.145 18 Y CA 1.803 59.803 58.100 -0.166 0.000 1.148 18 Y CB -0.378 37.915 38.460 -0.277 0.000 0.981 18 Y HN 0.209 nan 8.280 nan 0.000 0.507 19 H N -0.153 118.917 119.070 -0.001 0.000 2.357 19 H HA -0.104 4.452 4.556 -0.001 0.000 0.301 19 H C 2.486 177.752 175.328 -0.103 0.000 1.082 19 H CA 1.754 57.750 56.048 -0.088 0.000 1.342 19 H CB -0.512 29.272 29.762 0.036 0.000 1.389 19 H HN 0.391 nan 8.280 nan 0.000 0.511 20 L N 0.233 121.491 121.223 0.058 0.000 2.046 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 20 L C 2.844 179.692 176.870 -0.038 0.000 1.077 20 L CA 0.993 55.840 54.840 0.012 0.000 0.747 20 L CB -0.491 41.580 42.059 0.021 0.000 0.896 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 A N 0.019 122.793 122.820 -0.077 0.000 1.933 21 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 21 A C 2.005 179.508 177.584 -0.136 0.000 1.175 21 A CA 1.809 53.787 52.037 -0.098 0.000 0.628 21 A CB -0.528 18.409 19.000 -0.106 0.000 0.814 21 A HN 0.430 nan 8.150 nan 0.000 0.444 22 N N 0.073 118.642 118.700 -0.218 0.000 2.223 22 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 22 N C 1.504 176.959 175.510 -0.091 0.000 1.016 22 N CA 1.307 54.243 53.050 -0.191 0.000 0.863 22 N CB -0.256 38.075 38.487 -0.260 0.000 0.983 22 N HN 0.456 nan 8.380 nan 0.000 0.429 23 E N 0.516 120.680 120.200 -0.061 0.000 2.107 23 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 23 E C 2.198 178.779 176.600 -0.031 0.000 0.982 23 E CA 0.280 56.660 56.400 -0.033 0.000 0.809 23 E CB -0.475 29.215 29.700 -0.016 0.000 0.756 23 E HN 0.110 nan 8.360 nan 0.000 0.459 24 V N 1.889 121.782 119.914 -0.035 0.000 2.287 24 V HA -0.292 3.827 4.120 -0.000 0.000 0.248 24 V C 2.455 178.531 176.094 -0.030 0.000 1.053 24 V CA 2.019 64.302 62.300 -0.029 0.000 1.027 24 V CB -0.974 30.831 31.823 -0.029 0.000 0.646 24 V HN 0.266 nan 8.190 nan 0.000 0.447 25 A N -0.319 122.476 122.820 -0.041 0.000 1.902 25 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 25 A C 2.421 179.988 177.584 -0.028 0.000 1.181 25 A CA 2.093 54.109 52.037 -0.036 0.000 0.623 25 A CB -0.593 18.378 19.000 -0.049 0.000 0.818 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 R N -0.523 119.959 120.500 -0.029 0.000 2.083 26 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 26 R C 2.029 178.319 176.300 -0.016 0.000 1.137 26 R CA 1.651 57.739 56.100 -0.021 0.000 0.951 26 R CB -0.388 29.900 30.300 -0.020 0.000 0.851 26 R HN 0.543 nan 8.270 nan 0.000 0.434 27 L N -0.034 121.179 121.223 -0.016 0.000 2.093 27 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 27 L C 2.695 179.558 176.870 -0.011 0.000 1.085 27 L CA 1.153 55.986 54.840 -0.012 0.000 0.755 27 L CB -0.510 41.542 42.059 -0.012 0.000 0.904 27 L HN 0.295 nan 8.230 nan 0.000 0.435 28 A N 0.293 123.105 122.820 -0.013 0.000 1.908 28 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 28 A C 2.325 179.903 177.584 -0.009 0.000 1.181 28 A CA 1.886 53.917 52.037 -0.011 0.000 0.627 28 A CB -0.388 18.604 19.000 -0.013 0.000 0.818 28 A HN 0.339 nan 8.150 nan 0.000 0.445 29 K N -1.057 119.336 120.400 -0.010 0.000 2.148 29 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 29 K C 1.880 178.476 176.600 -0.007 0.000 1.050 29 K CA 1.173 57.456 56.287 -0.008 0.000 0.942 29 K CB -0.318 32.177 32.500 -0.009 0.000 0.724 29 K HN 0.389 nan 8.250 nan 0.000 0.446 30 L N 1.011 122.229 121.223 -0.007 0.000 2.046 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 30 L C 1.975 178.842 176.870 -0.005 0.000 1.077 30 L CA 1.494 56.331 54.840 -0.006 0.000 0.747 30 L CB -0.280 41.775 42.059 -0.006 0.000 0.896 30 L HN -0.112 nan 8.230 nan 0.000 0.432 31 V N -0.212 119.699 119.914 -0.006 0.000 2.358 31 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 31 V C 2.415 178.507 176.094 -0.004 0.000 1.047 31 V CA 1.736 64.033 62.300 -0.005 0.000 1.035 31 V CB -1.371 30.449 31.823 -0.005 0.000 0.658 31 V HN 0.620 nan 8.190 nan 0.000 0.452 32 G N 0.401 109.198 108.800 -0.005 0.000 2.813 32 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.209 32 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.209 32 G C 0.473 175.371 174.900 -0.003 0.000 1.150 32 G CA -0.118 44.980 45.100 -0.004 0.000 0.785 32 G HN 0.700 nan 8.290 nan 0.000 0.535 33 E N 0.760 120.958 120.200 -0.003 0.000 2.392 33 E HA 0.400 4.750 4.350 -0.000 0.000 0.264 33 E C 0.236 176.835 176.600 -0.002 0.000 1.024 33 E CA -0.385 56.013 56.400 -0.003 0.000 0.903 33 E CB 0.598 30.296 29.700 -0.003 0.000 0.963 33 E HN 0.505 nan 8.360 nan 0.000 0.432 34 R N 0.000 120.499 120.500 -0.002 0.000 2.786 34 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535