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 3ck4_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVKQLEDVVE ELLSVNYHLE NVVARLKKLV GE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 V N 2.762 122.677 119.914 0.001 0.000 2.343 3 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 3 V C 1.864 177.959 176.094 0.001 0.000 1.051 3 V CA 1.894 64.195 62.300 0.001 0.000 1.036 3 V CB -0.298 31.525 31.823 0.001 0.000 0.654 3 V HN 0.220 nan 8.190 nan 0.000 0.451 4 K N -0.169 120.232 120.400 0.001 0.000 2.057 4 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 4 K C 2.166 178.766 176.600 0.001 0.000 1.049 4 K CA 1.206 57.494 56.287 0.001 0.000 0.931 4 K CB -0.613 31.888 32.500 0.000 0.000 0.714 4 K HN 0.432 nan 8.250 nan 0.000 0.440 5 Q N 0.507 120.308 119.800 0.002 0.000 2.084 5 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 5 Q C 2.371 178.373 176.000 0.003 0.000 0.978 5 Q CA 0.986 56.790 55.803 0.003 0.000 0.844 5 Q CB -0.265 28.475 28.738 0.003 0.000 0.898 5 Q HN 0.319 nan 8.270 nan 0.000 0.426 6 L N 0.604 121.829 121.223 0.003 0.000 2.093 6 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 6 L C 2.255 179.127 176.870 0.004 0.000 1.085 6 L CA 1.055 55.897 54.840 0.004 0.000 0.755 6 L CB -0.300 41.761 42.059 0.003 0.000 0.904 6 L HN 0.252 nan 8.230 nan 0.000 0.435 7 E N -0.173 120.028 120.200 0.002 0.000 2.110 7 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 7 E C 1.599 178.200 176.600 0.002 0.000 0.988 7 E CA 1.578 57.980 56.400 0.002 0.000 0.804 7 E CB -0.042 29.658 29.700 0.000 0.000 0.745 7 E HN 0.448 nan 8.360 nan 0.000 0.458 8 D N -0.212 120.189 120.400 0.003 0.000 2.183 8 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 8 D C 1.856 178.160 176.300 0.007 0.000 0.969 8 D CA 0.480 54.483 54.000 0.004 0.000 0.842 8 D CB 0.272 41.074 40.800 0.004 0.000 0.957 8 D HN -0.081 nan 8.370 nan 0.000 0.484 9 V N -0.129 119.790 119.914 0.008 0.000 2.287 9 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 9 V C 2.535 178.636 176.094 0.012 0.000 1.053 9 V CA 1.354 63.660 62.300 0.010 0.000 1.027 9 V CB -0.450 31.379 31.823 0.009 0.000 0.646 9 V HN 0.165 nan 8.190 nan 0.000 0.447 10 V N -0.343 119.576 119.914 0.009 0.000 2.287 10 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 10 V C 2.439 178.539 176.094 0.010 0.000 1.053 10 V CA 2.240 64.546 62.300 0.010 0.000 1.027 10 V CB -0.647 31.179 31.823 0.006 0.000 0.646 10 V HN 0.607 nan 8.190 nan 0.000 0.447 11 E N -0.408 119.795 120.200 0.006 0.000 2.077 11 E HA -0.290 4.059 4.350 -0.000 0.000 0.193 11 E C 2.271 178.877 176.600 0.009 0.000 0.989 11 E CA 1.526 57.927 56.400 0.002 0.000 0.800 11 E CB -0.078 29.620 29.700 -0.003 0.000 0.746 11 E HN 0.684 nan 8.360 nan 0.000 0.452 12 E N 0.615 120.825 120.200 0.017 0.000 2.150 12 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 12 E C 2.044 178.671 176.600 0.045 0.000 0.985 12 E CA 0.428 56.846 56.400 0.031 0.000 0.814 12 E CB 0.072 29.790 29.700 0.029 0.000 0.752 12 E HN 0.183 nan 8.360 nan 0.000 0.466 13 L N 0.529 121.774 121.223 0.037 0.000 2.201 13 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 13 L C 2.276 179.177 176.870 0.052 0.000 1.105 13 L CA 0.514 55.380 54.840 0.044 0.000 0.775 13 L CB -0.278 41.800 42.059 0.031 0.000 0.913 13 L HN 0.272 nan 8.230 nan 0.000 0.440 14 L N -1.157 120.089 121.223 0.038 0.000 2.042 14 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 14 L C 2.667 179.577 176.870 0.066 0.000 1.076 14 L CA 1.182 56.044 54.840 0.036 0.000 0.749 14 L CB -0.591 41.469 42.059 0.003 0.000 0.893 14 L HN 0.186 nan 8.230 nan 0.000 0.432 15 S N -0.646 115.095 115.700 0.070 0.000 2.383 15 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 15 S C 2.049 176.810 174.600 0.267 0.000 1.026 15 S CA 0.920 59.197 58.200 0.129 0.000 0.981 15 S CB -0.069 63.214 63.200 0.139 0.000 0.818 15 S HN 0.142 nan 8.310 nan 0.000 0.472 16 V N 2.824 122.856 119.914 0.198 0.000 2.295 16 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 16 V C 2.138 178.327 176.094 0.158 0.000 1.049 16 V CA 1.699 64.107 62.300 0.180 0.000 1.024 16 V CB -0.729 31.154 31.823 0.100 0.000 0.648 16 V HN 0.414 nan 8.190 nan 0.000 0.447 17 N N -0.840 117.931 118.700 0.119 0.000 2.188 17 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 17 N C 1.696 177.258 175.510 0.087 0.000 1.018 17 N CA 1.567 54.668 53.050 0.086 0.000 0.858 17 N CB -0.519 38.008 38.487 0.066 0.000 0.989 17 N HN 0.679 nan 8.380 nan 0.000 0.426 18 Y N 1.654 121.937 120.300 -0.028 0.000 2.097 18 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 18 Y C 2.402 178.245 175.900 -0.094 0.000 1.152 18 Y CA 1.824 59.869 58.100 -0.091 0.000 1.136 18 Y CB -0.585 37.768 38.460 -0.178 0.000 0.975 18 Y HN 0.210 nan 8.280 nan 0.000 0.498 19 H N 0.143 119.181 119.070 -0.053 0.000 2.352 19 H HA -0.171 4.385 4.556 0.000 0.000 0.299 19 H C 2.465 177.704 175.328 -0.147 0.000 1.097 19 H CA 2.039 57.991 56.048 -0.159 0.000 1.311 19 H CB -0.514 29.258 29.762 0.016 0.000 1.377 19 H HN 0.405 nan 8.280 nan 0.000 0.504 20 L N 0.681 121.933 121.223 0.048 0.000 2.046 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 20 L C 2.521 179.366 176.870 -0.042 0.000 1.077 20 L CA 1.160 56.003 54.840 0.006 0.000 0.747 20 L CB -0.329 41.743 42.059 0.023 0.000 0.896 20 L HN 0.287 nan 8.230 nan 0.000 0.432 21 E N -0.014 120.143 120.200 -0.072 0.000 2.097 21 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 21 E C 1.911 178.435 176.600 -0.126 0.000 1.000 21 E CA 1.387 57.735 56.400 -0.088 0.000 0.804 21 E CB -0.176 29.471 29.700 -0.087 0.000 0.740 21 E HN 0.472 nan 8.360 nan 0.000 0.454 22 N N 0.426 118.994 118.700 -0.220 0.000 2.104 22 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 22 N C 1.915 177.363 175.510 -0.103 0.000 1.024 22 N CA 0.839 53.766 53.050 -0.206 0.000 0.853 22 N CB -0.465 37.837 38.487 -0.307 0.000 1.008 22 N HN 0.003 nan 8.380 nan 0.000 0.424 23 V N 0.595 120.465 119.914 -0.073 0.000 2.295 23 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 23 V C 2.399 178.473 176.094 -0.034 0.000 1.049 23 V CA 1.135 63.412 62.300 -0.039 0.000 1.024 23 V CB -0.504 31.306 31.823 -0.022 0.000 0.648 23 V HN 0.067 nan 8.190 nan 0.000 0.447 24 V N 0.373 120.266 119.914 -0.035 0.000 2.287 24 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 24 V C 2.719 178.796 176.094 -0.028 0.000 1.053 24 V CA 2.169 64.453 62.300 -0.027 0.000 1.027 24 V CB -1.206 30.602 31.823 -0.024 0.000 0.646 24 V HN 0.571 nan 8.190 nan 0.000 0.447 25 A N -0.296 122.501 122.820 -0.039 0.000 1.933 25 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 25 A C 2.417 179.984 177.584 -0.028 0.000 1.175 25 A CA 2.143 54.160 52.037 -0.034 0.000 0.628 25 A CB -0.567 18.406 19.000 -0.045 0.000 0.814 25 A HN 0.494 nan 8.150 nan 0.000 0.444 26 R N -0.553 119.929 120.500 -0.031 0.000 2.075 26 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 26 R C 1.977 178.267 176.300 -0.017 0.000 1.126 26 R CA 1.278 57.364 56.100 -0.023 0.000 0.963 26 R CB -0.340 29.945 30.300 -0.023 0.000 0.858 26 R HN 0.527 nan 8.270 nan 0.000 0.435 27 L N 0.601 121.814 121.223 -0.017 0.000 2.093 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 27 L C 2.462 179.325 176.870 -0.011 0.000 1.085 27 L CA 1.456 56.288 54.840 -0.013 0.000 0.755 27 L CB -0.309 41.742 42.059 -0.012 0.000 0.904 27 L HN 0.152 nan 8.230 nan 0.000 0.435 28 K N 0.637 121.029 120.400 -0.013 0.000 2.063 28 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 28 K C 2.116 178.710 176.600 -0.009 0.000 1.048 28 K CA 1.905 58.186 56.287 -0.010 0.000 0.928 28 K CB -0.078 32.415 32.500 -0.012 0.000 0.713 28 K HN 0.416 nan 8.250 nan 0.000 0.442 29 K N 0.476 120.870 120.400 -0.010 0.000 2.155 29 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 29 K C 2.056 178.652 176.600 -0.007 0.000 1.052 29 K CA 0.854 57.136 56.287 -0.008 0.000 0.948 29 K CB -0.187 32.308 32.500 -0.009 0.000 0.728 29 K HN -0.038 nan 8.250 nan 0.000 0.448 30 L N 2.242 123.460 121.223 -0.007 0.000 2.027 30 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 30 L C 2.295 179.162 176.870 -0.005 0.000 1.074 30 L CA 1.383 56.219 54.840 -0.006 0.000 0.745 30 L CB -0.212 41.843 42.059 -0.007 0.000 0.898 30 L HN 0.229 nan 8.230 nan 0.000 0.433 31 V N -2.585 117.326 119.914 -0.006 0.000 3.041 31 V HA 0.333 4.453 4.120 -0.000 0.000 0.260 31 V C 1.494 177.586 176.094 -0.004 0.000 1.105 31 V CA 0.687 62.984 62.300 -0.005 0.000 1.125 31 V CB -0.859 30.961 31.823 -0.005 0.000 0.730 31 V HN 0.700 nan 8.190 nan 0.000 0.479 32 G N -0.032 108.765 108.800 -0.005 0.000 2.140 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.211 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.211 32 G C -0.038 174.860 174.900 -0.004 0.000 1.013 32 G CA 0.342 45.440 45.100 -0.004 0.000 0.705 32 G HN 0.799 nan 8.290 nan 0.000 0.508 33 E N 0.000 120.197 120.200 -0.005 0.000 0.000 33 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 33 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 33 E CB 0.000 29.697 29.700 -0.005 0.000 0.000 33 E HN 0.000 nan 8.360 nan 0.000 0.000