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_L DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLVDKV EELLSKNYHL VNEVARLVKL V 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 0.000 176.300 176.300 -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 -0.001 0.000 1.302 2 K N 0.909 121.309 120.400 -0.000 0.000 2.057 2 K HA -0.016 4.303 4.320 -0.001 0.000 0.207 2 K C 1.623 178.223 176.600 -0.000 0.000 1.049 2 K CA 1.850 58.137 56.287 -0.000 0.000 0.931 2 K CB -0.310 32.190 32.500 0.000 0.000 0.714 2 K HN 0.361 nan 8.250 nan 0.000 0.440 3 V N 1.722 121.636 119.914 -0.000 0.000 2.343 3 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 3 V C 2.427 178.521 176.094 -0.001 0.000 1.051 3 V CA 1.797 64.097 62.300 -0.000 0.000 1.036 3 V CB -0.410 31.412 31.823 -0.001 0.000 0.654 3 V HN 0.272 nan 8.190 nan 0.000 0.451 4 K N 0.633 121.032 120.400 -0.001 0.000 2.057 4 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 4 K C 2.101 178.700 176.600 -0.001 0.000 1.049 4 K CA 1.674 57.960 56.287 -0.002 0.000 0.931 4 K CB -0.427 32.072 32.500 -0.002 0.000 0.714 4 K HN 0.532 nan 8.250 nan 0.000 0.440 5 Q N -0.124 119.676 119.800 -0.001 0.000 2.124 5 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 5 Q C 2.131 178.131 176.000 0.000 0.000 0.977 5 Q CA 1.694 57.497 55.803 -0.000 0.000 0.850 5 Q CB -0.121 28.617 28.738 0.000 0.000 0.901 5 Q HN 0.292 nan 8.270 nan 0.000 0.429 6 L N -0.510 120.713 121.223 0.001 0.000 2.109 6 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 6 L C 2.269 179.140 176.870 0.001 0.000 1.086 6 L CA 0.468 55.309 54.840 0.001 0.000 0.760 6 L CB -0.268 41.792 42.059 0.002 0.000 0.910 6 L HN 0.076 nan 8.230 nan 0.000 0.437 7 V N -0.127 119.787 119.914 -0.000 0.000 2.295 7 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 7 V C 2.113 178.206 176.094 -0.001 0.000 1.049 7 V CA 1.919 64.219 62.300 -0.001 0.000 1.024 7 V CB -0.498 31.323 31.823 -0.003 0.000 0.648 7 V HN 0.437 nan 8.190 nan 0.000 0.447 8 D N -0.126 120.273 120.400 -0.002 0.000 2.123 8 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 8 D C 2.182 178.482 176.300 0.001 0.000 0.992 8 D CA 1.346 55.345 54.000 -0.002 0.000 0.833 8 D CB -0.234 40.565 40.800 -0.002 0.000 0.954 8 D HN 0.270 nan 8.370 nan 0.000 0.455 9 K N 1.006 121.407 120.400 0.002 0.000 2.097 9 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 9 K C 1.914 178.518 176.600 0.007 0.000 1.049 9 K CA 0.696 56.986 56.287 0.005 0.000 0.933 9 K CB -0.604 31.899 32.500 0.005 0.000 0.717 9 K HN -0.004 nan 8.250 nan 0.000 0.442 10 V N 1.273 121.190 119.914 0.005 0.000 2.295 10 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 10 V C 2.096 178.195 176.094 0.007 0.000 1.049 10 V CA 2.172 64.476 62.300 0.007 0.000 1.024 10 V CB -0.466 31.360 31.823 0.005 0.000 0.648 10 V HN 0.409 nan 8.190 nan 0.000 0.447 11 E N -0.363 119.838 120.200 0.002 0.000 2.110 11 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 11 E C 2.333 178.936 176.600 0.005 0.000 0.988 11 E CA 1.238 57.637 56.400 -0.001 0.000 0.804 11 E CB -0.140 29.555 29.700 -0.009 0.000 0.745 11 E HN 0.634 nan 8.360 nan 0.000 0.458 12 E N 1.047 121.251 120.200 0.007 0.000 2.077 12 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 12 E C 2.169 178.784 176.600 0.024 0.000 0.989 12 E CA 0.739 57.146 56.400 0.012 0.000 0.800 12 E CB -0.027 29.678 29.700 0.009 0.000 0.746 12 E HN 0.266 nan 8.360 nan 0.000 0.452 13 L N 0.688 121.925 121.223 0.024 0.000 2.083 13 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 13 L C 2.720 179.618 176.870 0.048 0.000 1.083 13 L CA 0.627 55.487 54.840 0.033 0.000 0.752 13 L CB -0.232 41.843 42.059 0.026 0.000 0.899 13 L HN 0.248 nan 8.230 nan 0.000 0.433 14 L N -1.125 120.123 121.223 0.042 0.000 2.046 14 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 14 L C 2.689 179.615 176.870 0.093 0.000 1.077 14 L CA 1.241 56.114 54.840 0.056 0.000 0.747 14 L CB -0.309 41.766 42.059 0.026 0.000 0.896 14 L HN 0.255 nan 8.230 nan 0.000 0.432 15 S N -0.282 115.460 115.700 0.071 0.000 2.368 15 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 15 S C 1.869 176.568 174.600 0.165 0.000 1.030 15 S CA 1.241 59.504 58.200 0.104 0.000 0.999 15 S CB -0.131 63.099 63.200 0.050 0.000 0.844 15 S HN 0.365 nan 8.310 nan 0.000 0.459 16 K N 1.250 121.719 120.400 0.116 0.000 2.026 16 K HA -0.036 4.283 4.320 -0.001 0.000 0.208 16 K C 1.860 178.552 176.600 0.153 0.000 1.048 16 K CA 1.320 57.684 56.287 0.128 0.000 0.929 16 K CB -0.251 32.298 32.500 0.081 0.000 0.713 16 K HN 0.203 nan 8.250 nan 0.000 0.439 17 N N 0.384 119.158 118.700 0.124 0.000 2.188 17 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 17 N C 1.650 177.231 175.510 0.118 0.000 1.018 17 N CA 1.020 54.130 53.050 0.099 0.000 0.858 17 N CB -0.422 38.112 38.487 0.078 0.000 0.989 17 N HN 0.233 nan 8.380 nan 0.000 0.426 18 Y N 1.157 121.485 120.300 0.048 0.000 2.181 18 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 18 Y C 2.673 178.612 175.900 0.066 0.000 1.146 18 Y CA 2.029 60.156 58.100 0.045 0.000 1.164 18 Y CB -0.606 37.881 38.460 0.045 0.000 0.982 18 Y HN 0.235 nan 8.280 nan 0.000 0.515 19 H N -0.191 118.896 119.070 0.027 0.000 2.387 19 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 19 H C 1.921 177.188 175.328 -0.101 0.000 1.090 19 H CA 2.299 58.312 56.048 -0.059 0.000 1.332 19 H CB -0.478 29.300 29.762 0.027 0.000 1.386 19 H HN 0.435 nan 8.280 nan 0.000 0.516 20 L N -0.609 120.508 121.223 -0.177 0.000 2.141 20 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 20 L C 2.455 179.197 176.870 -0.214 0.000 1.094 20 L CA 0.779 55.485 54.840 -0.223 0.000 0.763 20 L CB -0.209 41.806 42.059 -0.074 0.000 0.908 20 L HN 0.214 nan 8.230 nan 0.000 0.437 21 V N -0.031 119.768 119.914 -0.191 0.000 2.343 21 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 21 V C 2.183 178.133 176.094 -0.241 0.000 1.051 21 V CA 1.695 63.885 62.300 -0.184 0.000 1.036 21 V CB -0.705 31.024 31.823 -0.157 0.000 0.654 21 V HN 0.493 nan 8.190 nan 0.000 0.451 22 N N 0.058 118.548 118.700 -0.349 0.000 2.149 22 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 22 N C 1.857 177.227 175.510 -0.234 0.000 1.019 22 N CA 1.253 54.123 53.050 -0.300 0.000 0.857 22 N CB -0.301 37.997 38.487 -0.315 0.000 0.997 22 N HN 0.477 nan 8.380 nan 0.000 0.426 23 E N 0.601 120.621 120.200 -0.301 0.000 2.072 23 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 23 E C 2.153 178.662 176.600 -0.152 0.000 0.985 23 E CA 0.466 56.721 56.400 -0.241 0.000 0.801 23 E CB -0.286 29.224 29.700 -0.317 0.000 0.750 23 E HN 0.115 nan 8.360 nan 0.000 0.452 24 V N 1.611 121.440 119.914 -0.142 0.000 2.343 24 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 24 V C 2.465 178.510 176.094 -0.082 0.000 1.051 24 V CA 1.774 64.017 62.300 -0.095 0.000 1.036 24 V CB -0.873 30.901 31.823 -0.082 0.000 0.654 24 V HN 0.239 nan 8.190 nan 0.000 0.451 25 A N 0.069 122.832 122.820 -0.096 0.000 1.883 25 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 25 A C 2.412 179.958 177.584 -0.063 0.000 1.186 25 A CA 2.202 54.194 52.037 -0.075 0.000 0.624 25 A CB -0.583 18.366 19.000 -0.085 0.000 0.822 25 A HN 0.501 nan 8.150 nan 0.000 0.444 26 R N -0.464 119.992 120.500 -0.074 0.000 2.070 26 R HA -0.077 4.262 4.340 -0.001 0.000 0.233 26 R C 2.023 178.296 176.300 -0.045 0.000 1.137 26 R CA 1.745 57.812 56.100 -0.055 0.000 0.945 26 R CB -0.404 29.860 30.300 -0.059 0.000 0.845 26 R HN 0.507 nan 8.270 nan 0.000 0.430 27 L N -0.084 121.108 121.223 -0.051 0.000 2.056 27 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 27 L C 2.488 179.338 176.870 -0.032 0.000 1.078 27 L CA 0.659 55.475 54.840 -0.039 0.000 0.749 27 L CB -0.350 41.683 42.059 -0.043 0.000 0.901 27 L HN 0.130 nan 8.230 nan 0.000 0.433 28 V N 0.114 120.007 119.914 -0.035 0.000 2.490 28 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 28 V C 2.346 178.426 176.094 -0.023 0.000 1.061 28 V CA 1.723 64.006 62.300 -0.028 0.000 1.064 28 V CB -0.315 31.491 31.823 -0.029 0.000 0.670 28 V HN 0.423 nan 8.190 nan 0.000 0.461 29 K N -0.438 119.948 120.400 -0.025 0.000 2.362 29 K HA -0.016 4.304 4.320 -0.001 0.000 0.200 29 K C 1.733 178.323 176.600 -0.016 0.000 1.046 29 K CA 1.019 57.295 56.287 -0.019 0.000 0.952 29 K CB -0.105 32.383 32.500 -0.020 0.000 0.753 29 K HN 0.448 nan 8.250 nan 0.000 0.466 30 L N 0.550 121.762 121.223 -0.017 0.000 2.509 30 L HA 0.033 4.373 4.340 -0.001 0.000 0.222 30 L C 0.956 177.818 176.870 -0.012 0.000 1.123 30 L CA -0.124 54.708 54.840 -0.014 0.000 0.856 30 L CB 0.068 42.118 42.059 -0.015 0.000 0.985 30 L HN -0.117 nan 8.230 nan 0.000 0.456 31 V N 0.000 119.906 119.914 -0.014 0.000 2.409 31 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 31 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 31 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 31 V HN 0.000 nan 8.190 nan 0.000 0.556