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_E DATA FIRST_RESID 2 DATA SEQUENCE KVKQLVDKVE ELLSKNYHLV NEVARLVKLV G 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 0.000 176.600 176.600 0.001 0.000 0.988 2 K CA 0.000 56.287 56.287 0.001 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 V N 2.329 122.243 119.914 0.001 0.000 2.287 3 V HA -0.267 3.851 4.120 -0.002 0.000 0.248 3 V C 2.275 178.369 176.094 0.001 0.000 1.053 3 V CA 2.467 64.768 62.300 0.001 0.000 1.027 3 V CB -0.391 31.433 31.823 0.001 0.000 0.646 3 V HN 0.369 nan 8.190 nan 0.000 0.447 4 K N -0.097 120.303 120.400 0.000 0.000 2.044 4 K HA -0.290 4.029 4.320 -0.002 0.000 0.210 4 K C 2.211 178.811 176.600 -0.000 0.000 1.049 4 K CA 2.127 58.414 56.287 -0.000 0.000 0.927 4 K CB -0.243 32.256 32.500 -0.001 0.000 0.713 4 K HN 0.537 nan 8.250 nan 0.000 0.443 5 Q N 0.220 120.020 119.800 0.000 0.000 2.124 5 Q HA -0.134 4.204 4.340 -0.002 0.000 0.202 5 Q C 2.212 178.212 176.000 0.001 0.000 0.977 5 Q CA 1.641 57.444 55.803 0.000 0.000 0.850 5 Q CB -0.072 28.666 28.738 0.000 0.000 0.901 5 Q HN 0.354 nan 8.270 nan 0.000 0.429 6 L N -0.511 120.713 121.223 0.002 0.000 2.072 6 L HA -0.139 4.199 4.340 -0.002 0.000 0.205 6 L C 2.273 179.145 176.870 0.003 0.000 1.079 6 L CA 0.510 55.352 54.840 0.003 0.000 0.752 6 L CB -0.312 41.749 42.059 0.003 0.000 0.906 6 L HN 0.085 nan 8.230 nan 0.000 0.436 7 V N -0.087 119.828 119.914 0.002 0.000 2.332 7 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 7 V C 2.101 178.196 176.094 0.002 0.000 1.055 7 V CA 1.946 64.247 62.300 0.002 0.000 1.038 7 V CB -0.506 31.318 31.823 0.001 0.000 0.651 7 V HN 0.443 nan 8.190 nan 0.000 0.450 8 D N -0.240 120.161 120.400 0.001 0.000 2.144 8 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 8 D C 2.173 178.474 176.300 0.002 0.000 0.984 8 D CA 1.280 55.280 54.000 -0.000 0.000 0.834 8 D CB -0.208 40.591 40.800 -0.001 0.000 0.955 8 D HN 0.298 nan 8.370 nan 0.000 0.465 9 K N 0.992 121.394 120.400 0.003 0.000 2.057 9 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 9 K C 1.924 178.528 176.600 0.008 0.000 1.049 9 K CA 0.788 57.078 56.287 0.005 0.000 0.931 9 K CB -0.634 31.869 32.500 0.005 0.000 0.714 9 K HN -0.038 nan 8.250 nan 0.000 0.440 10 V N 1.584 121.503 119.914 0.008 0.000 2.332 10 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 10 V C 2.129 178.231 176.094 0.012 0.000 1.055 10 V CA 2.248 64.554 62.300 0.011 0.000 1.038 10 V CB -0.482 31.346 31.823 0.009 0.000 0.651 10 V HN 0.429 nan 8.190 nan 0.000 0.450 11 E N -0.323 119.882 120.200 0.008 0.000 2.077 11 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 11 E C 2.276 178.881 176.600 0.009 0.000 0.989 11 E CA 1.340 57.744 56.400 0.007 0.000 0.800 11 E CB -0.157 29.543 29.700 0.000 0.000 0.746 11 E HN 0.714 nan 8.360 nan 0.000 0.452 12 E N 1.152 121.356 120.200 0.008 0.000 2.077 12 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 12 E C 2.183 178.796 176.600 0.020 0.000 0.989 12 E CA 0.777 57.183 56.400 0.009 0.000 0.800 12 E CB -0.014 29.689 29.700 0.006 0.000 0.746 12 E HN 0.229 nan 8.360 nan 0.000 0.452 13 L N 0.625 121.861 121.223 0.022 0.000 2.093 13 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 13 L C 2.646 179.543 176.870 0.045 0.000 1.085 13 L CA 0.673 55.531 54.840 0.031 0.000 0.755 13 L CB -0.334 41.740 42.059 0.024 0.000 0.904 13 L HN 0.243 nan 8.230 nan 0.000 0.435 14 L N -0.968 120.280 121.223 0.042 0.000 2.083 14 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 14 L C 2.852 179.776 176.870 0.089 0.000 1.083 14 L CA 1.364 56.240 54.840 0.059 0.000 0.752 14 L CB -0.587 41.499 42.059 0.045 0.000 0.899 14 L HN 0.270 nan 8.230 nan 0.000 0.433 15 S N 0.012 115.749 115.700 0.063 0.000 2.368 15 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 15 S C 2.031 176.713 174.600 0.137 0.000 1.030 15 S CA 1.307 59.548 58.200 0.070 0.000 0.999 15 S CB -0.014 63.196 63.200 0.017 0.000 0.844 15 S HN 0.321 nan 8.310 nan 0.000 0.459 16 K N 1.172 121.631 120.400 0.100 0.000 2.097 16 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 16 K C 2.313 179.003 176.600 0.150 0.000 1.049 16 K CA 1.306 57.661 56.287 0.114 0.000 0.933 16 K CB -0.329 32.212 32.500 0.068 0.000 0.717 16 K HN 0.446 nan 8.250 nan 0.000 0.442 17 N N 0.665 119.438 118.700 0.122 0.000 2.120 17 N HA -0.223 4.516 4.740 -0.002 0.000 0.188 17 N C 1.843 177.423 175.510 0.116 0.000 1.024 17 N CA 1.348 54.457 53.050 0.098 0.000 0.852 17 N CB -0.154 38.380 38.487 0.078 0.000 1.003 17 N HN 0.248 nan 8.380 nan 0.000 0.424 18 Y N 0.827 121.154 120.300 0.045 0.000 2.165 18 Y HA -0.281 4.269 4.550 -0.001 0.000 0.286 18 Y C 2.707 178.639 175.900 0.053 0.000 1.155 18 Y CA 2.501 60.625 58.100 0.040 0.000 1.164 18 Y CB -0.742 37.742 38.460 0.041 0.000 0.978 18 Y HN 0.307 nan 8.280 nan 0.000 0.513 19 H N -0.252 118.927 119.070 0.182 0.000 2.357 19 H HA -0.122 4.433 4.556 -0.002 0.000 0.301 19 H C 1.930 177.235 175.328 -0.039 0.000 1.082 19 H CA 2.262 58.358 56.048 0.080 0.000 1.342 19 H CB -0.382 29.452 29.762 0.120 0.000 1.389 19 H HN 0.421 nan 8.280 nan 0.000 0.511 20 L N 0.146 121.345 121.223 -0.040 0.000 2.027 20 L HA -0.135 4.204 4.340 -0.002 0.000 0.206 20 L C 2.713 179.485 176.870 -0.162 0.000 1.074 20 L CA 1.279 56.059 54.840 -0.101 0.000 0.745 20 L CB -0.482 41.581 42.059 0.006 0.000 0.898 20 L HN 0.379 nan 8.230 nan 0.000 0.433 21 V N -3.051 116.772 119.914 -0.151 0.000 2.407 21 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 21 V C 2.036 177.994 176.094 -0.226 0.000 1.055 21 V CA 1.851 64.054 62.300 -0.162 0.000 1.049 21 V CB -0.857 30.884 31.823 -0.137 0.000 0.662 21 V HN 0.454 nan 8.190 nan 0.000 0.455 22 N N 0.296 118.789 118.700 -0.345 0.000 2.244 22 N HA -0.124 4.615 4.740 -0.002 0.000 0.183 22 N C 1.890 177.248 175.510 -0.253 0.000 1.016 22 N CA 1.475 54.324 53.050 -0.335 0.000 0.866 22 N CB -0.155 38.043 38.487 -0.482 0.000 0.980 22 N HN 0.579 nan 8.380 nan 0.000 0.430 23 E N 0.955 120.974 120.200 -0.301 0.000 2.072 23 E HA -0.067 4.281 4.350 -0.002 0.000 0.191 23 E C 2.217 178.728 176.600 -0.149 0.000 0.985 23 E CA 0.444 56.699 56.400 -0.242 0.000 0.801 23 E CB -0.225 29.292 29.700 -0.306 0.000 0.750 23 E HN 0.101 nan 8.360 nan 0.000 0.452 24 V N 1.759 121.591 119.914 -0.137 0.000 2.287 24 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 24 V C 2.506 178.550 176.094 -0.083 0.000 1.053 24 V CA 1.982 64.226 62.300 -0.092 0.000 1.027 24 V CB -0.979 30.797 31.823 -0.079 0.000 0.646 24 V HN 0.251 nan 8.190 nan 0.000 0.447 25 A N -0.061 122.699 122.820 -0.099 0.000 1.908 25 A HA -0.274 4.044 4.320 -0.002 0.000 0.218 25 A C 2.436 179.978 177.584 -0.069 0.000 1.181 25 A CA 2.192 54.180 52.037 -0.082 0.000 0.627 25 A CB -0.589 18.353 19.000 -0.097 0.000 0.818 25 A HN 0.507 nan 8.150 nan 0.000 0.445 26 R N -0.432 120.020 120.500 -0.080 0.000 2.066 26 R HA -0.047 4.291 4.340 -0.002 0.000 0.232 26 R C 2.033 178.304 176.300 -0.047 0.000 1.131 26 R CA 1.573 57.637 56.100 -0.061 0.000 0.955 26 R CB -0.412 29.847 30.300 -0.067 0.000 0.851 26 R HN 0.501 nan 8.270 nan 0.000 0.432 27 L N 0.176 121.368 121.223 -0.052 0.000 2.046 27 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 27 L C 2.498 179.348 176.870 -0.032 0.000 1.077 27 L CA 0.843 55.660 54.840 -0.039 0.000 0.747 27 L CB -0.331 41.703 42.059 -0.041 0.000 0.896 27 L HN 0.136 nan 8.230 nan 0.000 0.432 28 V N -0.277 119.616 119.914 -0.036 0.000 2.809 28 V HA -0.187 3.931 4.120 -0.002 0.000 0.256 28 V C 2.441 178.520 176.094 -0.024 0.000 1.080 28 V CA 1.388 63.671 62.300 -0.029 0.000 1.102 28 V CB -0.365 31.439 31.823 -0.030 0.000 0.705 28 V HN 0.371 nan 8.190 nan 0.000 0.475 29 K N -0.091 120.293 120.400 -0.026 0.000 2.211 29 K HA -0.003 4.316 4.320 -0.002 0.000 0.203 29 K C 1.868 178.457 176.600 -0.017 0.000 1.050 29 K CA 1.127 57.401 56.287 -0.021 0.000 0.945 29 K CB -0.338 32.149 32.500 -0.022 0.000 0.732 29 K HN 0.441 nan 8.250 nan 0.000 0.451 30 L N 1.165 122.377 121.223 -0.018 0.000 2.478 30 L HA -0.017 4.321 4.340 -0.002 0.000 0.223 30 L C 0.638 177.501 176.870 -0.012 0.000 1.140 30 L CA -0.045 54.787 54.840 -0.014 0.000 0.842 30 L CB -0.105 41.945 42.059 -0.014 0.000 0.953 30 L HN -0.206 nan 8.230 nan 0.000 0.452 31 V N 1.035 120.941 119.914 -0.013 0.000 2.521 31 V HA 0.164 4.283 4.120 -0.002 0.000 0.286 31 V C 1.185 177.273 176.094 -0.010 0.000 1.034 31 V CA -0.189 62.104 62.300 -0.012 0.000 1.045 31 V CB 0.605 32.421 31.823 -0.013 0.000 0.974 31 V HN 0.267 nan 8.190 nan 0.000 0.480 32 G N 0.000 108.795 108.800 -0.008 0.000 5.446 32 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 32 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 32 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 32 G HN 0.000 nan 8.290 nan 0.000 0.925