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_G DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLEDVV EELLSVNYHL ENVVARLKKL VGE 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 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.116 121.517 120.400 0.002 0.000 2.032 2 K HA -0.054 4.259 4.320 -0.012 0.000 0.209 2 K C 1.590 178.192 176.600 0.002 0.000 1.048 2 K CA 2.401 58.689 56.287 0.002 0.000 0.927 2 K CB -0.210 32.291 32.500 0.002 0.000 0.712 2 K HN 0.294 nan 8.250 nan 0.000 0.441 3 V N 1.401 121.316 119.914 0.002 0.000 2.261 3 V HA -0.277 3.835 4.120 -0.012 0.000 0.246 3 V C 2.422 178.517 176.094 0.002 0.000 1.047 3 V CA 2.209 64.510 62.300 0.002 0.000 1.015 3 V CB -0.530 31.293 31.823 0.001 0.000 0.642 3 V HN 0.442 nan 8.190 nan 0.000 0.446 4 K N -0.650 119.751 120.400 0.002 0.000 2.063 4 K HA -0.246 4.066 4.320 -0.012 0.000 0.208 4 K C 2.297 178.898 176.600 0.002 0.000 1.048 4 K CA 1.544 57.832 56.287 0.002 0.000 0.928 4 K CB -0.104 32.397 32.500 0.001 0.000 0.713 4 K HN 0.377 nan 8.250 nan 0.000 0.442 5 Q N 0.609 120.411 119.800 0.003 0.000 2.079 5 Q HA -0.113 4.220 4.340 -0.012 0.000 0.200 5 Q C 2.267 178.270 176.000 0.005 0.000 0.974 5 Q CA 1.253 57.058 55.803 0.004 0.000 0.840 5 Q CB -0.206 28.534 28.738 0.004 0.000 0.898 5 Q HN 0.391 nan 8.270 nan 0.000 0.430 6 L N 0.494 121.719 121.223 0.004 0.000 2.141 6 L HA -0.165 4.167 4.340 -0.012 0.000 0.209 6 L C 2.232 179.105 176.870 0.005 0.000 1.094 6 L CA 0.968 55.811 54.840 0.005 0.000 0.763 6 L CB -0.304 41.758 42.059 0.004 0.000 0.908 6 L HN 0.228 nan 8.230 nan 0.000 0.437 7 E N 0.008 120.210 120.200 0.004 0.000 2.110 7 E HA -0.225 4.118 4.350 -0.012 0.000 0.193 7 E C 1.577 178.179 176.600 0.004 0.000 0.988 7 E CA 1.263 57.665 56.400 0.003 0.000 0.804 7 E CB 0.012 29.712 29.700 0.001 0.000 0.745 7 E HN 0.461 nan 8.360 nan 0.000 0.458 8 D N -0.157 120.246 120.400 0.005 0.000 2.234 8 D HA -0.079 4.554 4.640 -0.012 0.000 0.205 8 D C 1.977 178.282 176.300 0.010 0.000 0.962 8 D CA 0.447 54.451 54.000 0.006 0.000 0.855 8 D CB 0.039 40.843 40.800 0.006 0.000 0.951 8 D HN 0.018 nan 8.370 nan 0.000 0.500 9 V N 0.677 120.597 119.914 0.010 0.000 2.270 9 V HA -0.209 3.904 4.120 -0.012 0.000 0.245 9 V C 2.680 178.783 176.094 0.014 0.000 1.043 9 V CA 1.037 63.345 62.300 0.012 0.000 1.014 9 V CB -0.490 31.339 31.823 0.011 0.000 0.645 9 V HN 0.040 nan 8.190 nan 0.000 0.447 10 V N 0.110 120.030 119.914 0.011 0.000 2.252 10 V HA -0.374 3.738 4.120 -0.012 0.000 0.249 10 V C 2.474 178.576 176.094 0.013 0.000 1.056 10 V CA 2.602 64.909 62.300 0.011 0.000 1.022 10 V CB -0.698 31.129 31.823 0.007 0.000 0.641 10 V HN 0.717 nan 8.190 nan 0.000 0.445 11 E N -0.017 120.188 120.200 0.009 0.000 2.058 11 E HA -0.323 4.020 4.350 -0.012 0.000 0.194 11 E C 2.248 178.858 176.600 0.017 0.000 0.997 11 E CA 1.935 58.339 56.400 0.007 0.000 0.801 11 E CB -0.150 29.551 29.700 0.003 0.000 0.746 11 E HN 0.728 nan 8.360 nan 0.000 0.450 12 E N -0.026 120.188 120.200 0.024 0.000 2.208 12 E HA -0.125 4.217 4.350 -0.012 0.000 0.193 12 E C 2.148 178.780 176.600 0.052 0.000 0.988 12 E CA 0.536 56.960 56.400 0.039 0.000 0.828 12 E CB 0.011 29.733 29.700 0.036 0.000 0.763 12 E HN 0.332 nan 8.360 nan 0.000 0.478 13 L N 0.475 121.723 121.223 0.041 0.000 2.201 13 L HA -0.151 4.181 4.340 -0.012 0.000 0.212 13 L C 2.232 179.135 176.870 0.054 0.000 1.105 13 L CA 0.518 55.386 54.840 0.046 0.000 0.775 13 L CB -0.250 41.828 42.059 0.032 0.000 0.913 13 L HN 0.267 nan 8.230 nan 0.000 0.440 14 L N -1.246 120.003 121.223 0.043 0.000 2.083 14 L HA -0.190 4.142 4.340 -0.012 0.000 0.209 14 L C 2.652 179.568 176.870 0.076 0.000 1.083 14 L CA 0.998 55.864 54.840 0.042 0.000 0.752 14 L CB -0.510 41.555 42.059 0.010 0.000 0.899 14 L HN 0.166 nan 8.230 nan 0.000 0.433 15 S N -0.587 115.165 115.700 0.086 0.000 2.371 15 S HA -0.114 4.349 4.470 -0.012 0.000 0.224 15 S C 2.065 176.817 174.600 0.253 0.000 1.029 15 S CA 0.924 59.219 58.200 0.158 0.000 0.978 15 S CB -0.083 63.215 63.200 0.163 0.000 0.833 15 S HN 0.134 nan 8.310 nan 0.000 0.466 16 V N 2.990 123.015 119.914 0.185 0.000 2.287 16 V HA -0.194 3.918 4.120 -0.012 0.000 0.248 16 V C 2.106 178.281 176.094 0.136 0.000 1.053 16 V CA 1.703 64.102 62.300 0.165 0.000 1.027 16 V CB -0.754 31.124 31.823 0.093 0.000 0.646 16 V HN 0.419 nan 8.190 nan 0.000 0.447 17 N N -0.790 117.972 118.700 0.105 0.000 2.244 17 N HA -0.165 4.568 4.740 -0.012 0.000 0.183 17 N C 1.692 177.247 175.510 0.076 0.000 1.016 17 N CA 1.557 54.652 53.050 0.075 0.000 0.866 17 N CB -0.497 38.026 38.487 0.060 0.000 0.980 17 N HN 0.706 nan 8.380 nan 0.000 0.430 18 Y N 1.486 121.768 120.300 -0.030 0.000 2.145 18 Y HA -0.189 4.362 4.550 0.000 0.000 0.286 18 Y C 2.343 178.189 175.900 -0.090 0.000 1.145 18 Y CA 1.743 59.787 58.100 -0.094 0.000 1.148 18 Y CB -0.651 37.699 38.460 -0.183 0.000 0.981 18 Y HN 0.184 nan 8.280 nan 0.000 0.507 19 H N 0.209 119.137 119.070 -0.237 0.000 2.387 19 H HA -0.115 4.433 4.556 -0.013 0.000 0.299 19 H C 2.427 177.623 175.328 -0.221 0.000 1.090 19 H CA 1.886 57.724 56.048 -0.350 0.000 1.332 19 H CB -0.349 29.342 29.762 -0.119 0.000 1.386 19 H HN 0.406 nan 8.280 nan 0.000 0.516 20 L N 0.612 121.838 121.223 0.004 0.000 2.046 20 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 20 L C 2.452 179.292 176.870 -0.050 0.000 1.077 20 L CA 1.215 56.046 54.840 -0.015 0.000 0.747 20 L CB -0.319 41.744 42.059 0.007 0.000 0.896 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 E N -0.062 120.097 120.200 -0.068 0.000 2.118 21 E HA -0.226 4.116 4.350 -0.012 0.000 0.195 21 E C 1.916 178.453 176.600 -0.105 0.000 0.992 21 E CA 1.268 57.628 56.400 -0.067 0.000 0.804 21 E CB -0.128 29.548 29.700 -0.041 0.000 0.741 21 E HN 0.461 nan 8.360 nan 0.000 0.458 22 N N 0.368 118.946 118.700 -0.204 0.000 2.120 22 N HA -0.131 4.602 4.740 -0.012 0.000 0.188 22 N C 1.926 177.379 175.510 -0.095 0.000 1.024 22 N CA 0.882 53.821 53.050 -0.185 0.000 0.852 22 N CB -0.477 37.830 38.487 -0.300 0.000 1.003 22 N HN 0.006 nan 8.380 nan 0.000 0.424 23 V N 0.816 120.683 119.914 -0.077 0.000 2.287 23 V HA -0.188 3.924 4.120 -0.012 0.000 0.248 23 V C 2.436 178.510 176.094 -0.034 0.000 1.053 23 V CA 1.224 63.498 62.300 -0.043 0.000 1.027 23 V CB -0.593 31.210 31.823 -0.032 0.000 0.646 23 V HN 0.070 nan 8.190 nan 0.000 0.447 24 V N 0.310 120.204 119.914 -0.033 0.000 2.287 24 V HA -0.307 3.806 4.120 -0.012 0.000 0.248 24 V C 2.713 178.794 176.094 -0.022 0.000 1.053 24 V CA 2.264 64.550 62.300 -0.023 0.000 1.027 24 V CB -1.201 30.610 31.823 -0.019 0.000 0.646 24 V HN 0.577 nan 8.190 nan 0.000 0.447 25 A N -0.259 122.545 122.820 -0.028 0.000 1.902 25 A HA -0.256 4.056 4.320 -0.012 0.000 0.217 25 A C 2.392 179.965 177.584 -0.018 0.000 1.181 25 A CA 2.071 54.095 52.037 -0.021 0.000 0.623 25 A CB -0.569 18.416 19.000 -0.024 0.000 0.818 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 R N -0.423 120.063 120.500 -0.023 0.000 2.081 26 R HA -0.059 4.274 4.340 -0.012 0.000 0.235 26 R C 1.954 178.246 176.300 -0.013 0.000 1.131 26 R CA 1.567 57.657 56.100 -0.018 0.000 0.960 26 R CB -0.389 29.899 30.300 -0.020 0.000 0.856 26 R HN 0.522 nan 8.270 nan 0.000 0.436 27 L N 0.456 121.671 121.223 -0.015 0.000 2.093 27 L HA -0.139 4.194 4.340 -0.012 0.000 0.208 27 L C 2.443 179.307 176.870 -0.009 0.000 1.085 27 L CA 1.416 56.249 54.840 -0.011 0.000 0.755 27 L CB -0.321 41.732 42.059 -0.011 0.000 0.904 27 L HN 0.152 nan 8.230 nan 0.000 0.435 28 K N 0.212 120.607 120.400 -0.009 0.000 2.103 28 K HA -0.195 4.118 4.320 -0.012 0.000 0.207 28 K C 2.146 178.742 176.600 -0.005 0.000 1.048 28 K CA 1.362 57.645 56.287 -0.007 0.000 0.930 28 K CB -0.051 32.446 32.500 -0.006 0.000 0.716 28 K HN 0.268 nan 8.250 nan 0.000 0.444 29 K N 0.935 121.332 120.400 -0.006 0.000 2.057 29 K HA -0.092 4.220 4.320 -0.012 0.000 0.206 29 K C 2.170 178.768 176.600 -0.004 0.000 1.050 29 K CA 0.813 57.097 56.287 -0.004 0.000 0.935 29 K CB -0.158 32.340 32.500 -0.004 0.000 0.715 29 K HN 0.124 nan 8.250 nan 0.000 0.439 30 L N 1.285 122.505 121.223 -0.005 0.000 2.042 30 L HA -0.158 4.174 4.340 -0.012 0.000 0.210 30 L C 1.945 178.813 176.870 -0.004 0.000 1.076 30 L CA 1.390 56.227 54.840 -0.004 0.000 0.749 30 L CB -0.059 41.997 42.059 -0.006 0.000 0.893 30 L HN 0.080 nan 8.230 nan 0.000 0.432 31 V N -3.083 116.829 119.914 -0.004 0.000 3.647 31 V HA 0.434 4.546 4.120 -0.012 0.000 0.279 31 V C 1.077 177.169 176.094 -0.003 0.000 1.314 31 V CA 0.246 62.544 62.300 -0.003 0.000 1.125 31 V CB -0.615 31.206 31.823 -0.004 0.000 0.907 31 V HN 0.543 nan 8.190 nan 0.000 0.434 32 G N 0.457 109.256 108.800 -0.003 0.000 2.326 32 G HA2 -0.201 3.751 3.960 -0.012 0.000 0.286 32 G HA3 -0.201 3.751 3.960 -0.012 0.000 0.286 32 G C -0.196 174.703 174.900 -0.002 0.000 1.096 32 G CA 0.491 45.590 45.100 -0.002 0.000 1.003 32 G HN 0.688 nan 8.290 nan 0.000 0.503 33 E N 0.000 120.199 120.200 -0.002 0.000 2.725 33 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 33 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 33 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440