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_C DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLEDVV EELLSVNYHL ENVVARLKKL 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 0.001 0.000 1.302 2 K N 0.942 121.343 120.400 0.001 0.000 2.103 2 K HA -0.078 4.242 4.320 0.000 0.000 0.207 2 K C 1.672 178.273 176.600 0.002 0.000 1.048 2 K CA 1.595 57.883 56.287 0.002 0.000 0.930 2 K CB -0.044 32.457 32.500 0.002 0.000 0.716 2 K HN 0.153 nan 8.250 nan 0.000 0.444 3 V N 1.616 121.531 119.914 0.001 0.000 2.261 3 V HA -0.278 3.842 4.120 0.000 0.000 0.246 3 V C 2.027 178.121 176.094 0.001 0.000 1.047 3 V CA 1.790 64.091 62.300 0.001 0.000 1.015 3 V CB -0.359 31.464 31.823 0.001 0.000 0.642 3 V HN 0.289 nan 8.190 nan 0.000 0.446 4 K N -0.496 119.905 120.400 0.001 0.000 2.103 4 K HA -0.198 4.122 4.320 0.000 0.000 0.207 4 K C 2.322 178.923 176.600 0.001 0.000 1.048 4 K CA 1.328 57.615 56.287 0.001 0.000 0.930 4 K CB -0.210 32.290 32.500 0.000 0.000 0.716 4 K HN 0.398 nan 8.250 nan 0.000 0.444 5 Q N 0.512 120.313 119.800 0.002 0.000 2.119 5 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 5 Q C 2.214 178.216 176.000 0.004 0.000 0.972 5 Q CA 1.186 56.991 55.803 0.003 0.000 0.847 5 Q CB -0.118 28.622 28.738 0.003 0.000 0.903 5 Q HN 0.369 nan 8.270 nan 0.000 0.433 6 L N 0.469 121.694 121.223 0.003 0.000 2.109 6 L HA -0.147 4.194 4.340 0.000 0.000 0.207 6 L C 2.240 179.112 176.870 0.004 0.000 1.086 6 L CA 0.885 55.728 54.840 0.004 0.000 0.760 6 L CB -0.268 41.793 42.059 0.004 0.000 0.910 6 L HN 0.231 nan 8.230 nan 0.000 0.437 7 E N 0.108 120.310 120.200 0.003 0.000 2.085 7 E HA -0.240 4.111 4.350 0.000 0.000 0.194 7 E C 1.677 178.278 176.600 0.002 0.000 0.994 7 E CA 1.421 57.822 56.400 0.002 0.000 0.801 7 E CB -0.012 29.688 29.700 0.000 0.000 0.743 7 E HN 0.445 nan 8.360 nan 0.000 0.453 8 D N 0.034 120.436 120.400 0.003 0.000 2.144 8 D HA -0.115 4.526 4.640 0.000 0.000 0.200 8 D C 2.039 178.343 176.300 0.007 0.000 0.978 8 D CA 0.606 54.609 54.000 0.004 0.000 0.833 8 D CB -0.206 40.597 40.800 0.004 0.000 0.961 8 D HN 0.008 nan 8.370 nan 0.000 0.470 9 V N 0.628 120.547 119.914 0.008 0.000 2.287 9 V HA -0.228 3.893 4.120 0.000 0.000 0.248 9 V C 2.664 178.766 176.094 0.013 0.000 1.053 9 V CA 1.125 63.431 62.300 0.011 0.000 1.027 9 V CB -0.502 31.327 31.823 0.010 0.000 0.646 9 V HN 0.063 nan 8.190 nan 0.000 0.447 10 V N -0.267 119.653 119.914 0.010 0.000 2.287 10 V HA -0.243 3.877 4.120 0.000 0.000 0.248 10 V C 2.639 178.739 176.094 0.011 0.000 1.053 10 V CA 1.998 64.304 62.300 0.010 0.000 1.027 10 V CB -0.665 31.162 31.823 0.007 0.000 0.646 10 V HN 0.544 nan 8.190 nan 0.000 0.447 11 E N -0.106 120.098 120.200 0.007 0.000 2.085 11 E HA -0.213 4.137 4.350 0.000 0.000 0.194 11 E C 2.254 178.861 176.600 0.013 0.000 0.994 11 E CA 1.240 57.643 56.400 0.004 0.000 0.801 11 E CB -0.266 29.432 29.700 -0.002 0.000 0.743 11 E HN 0.666 nan 8.360 nan 0.000 0.453 12 E N 0.237 120.449 120.200 0.020 0.000 2.107 12 E HA -0.070 4.280 4.350 0.000 0.000 0.191 12 E C 2.322 178.951 176.600 0.048 0.000 0.982 12 E CA 0.370 56.791 56.400 0.035 0.000 0.809 12 E CB -0.046 29.673 29.700 0.031 0.000 0.756 12 E HN 0.236 nan 8.360 nan 0.000 0.459 13 L N 0.702 121.947 121.223 0.038 0.000 2.141 13 L HA -0.160 4.181 4.340 0.000 0.000 0.209 13 L C 2.453 179.354 176.870 0.051 0.000 1.094 13 L CA 0.568 55.434 54.840 0.043 0.000 0.763 13 L CB -0.275 41.802 42.059 0.030 0.000 0.908 13 L HN 0.149 nan 8.230 nan 0.000 0.437 14 L N -1.024 120.222 121.223 0.039 0.000 2.083 14 L HA -0.211 4.129 4.340 0.000 0.000 0.209 14 L C 2.702 179.610 176.870 0.064 0.000 1.083 14 L CA 1.080 55.944 54.840 0.040 0.000 0.752 14 L CB -0.423 41.645 42.059 0.015 0.000 0.899 14 L HN 0.195 nan 8.230 nan 0.000 0.433 15 S N -0.648 115.091 115.700 0.064 0.000 2.368 15 S HA -0.153 4.318 4.470 0.000 0.000 0.225 15 S C 2.032 176.773 174.600 0.235 0.000 1.030 15 S CA 1.190 59.454 58.200 0.107 0.000 0.999 15 S CB -0.217 63.050 63.200 0.111 0.000 0.844 15 S HN 0.165 nan 8.310 nan 0.000 0.459 16 V N 3.145 123.172 119.914 0.187 0.000 2.332 16 V HA -0.218 3.902 4.120 0.000 0.000 0.248 16 V C 2.414 178.601 176.094 0.155 0.000 1.055 16 V CA 1.816 64.227 62.300 0.184 0.000 1.038 16 V CB -0.764 31.121 31.823 0.103 0.000 0.651 16 V HN 0.591 nan 8.190 nan 0.000 0.450 17 N N -0.452 118.316 118.700 0.114 0.000 2.084 17 N HA -0.258 4.482 4.740 0.000 0.000 0.190 17 N C 2.104 177.665 175.510 0.085 0.000 1.030 17 N CA 2.117 55.216 53.050 0.082 0.000 0.849 17 N CB -0.229 38.296 38.487 0.064 0.000 1.012 17 N HN 0.630 nan 8.380 nan 0.000 0.423 18 Y N 1.497 121.777 120.300 -0.032 0.000 2.081 18 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 18 Y C 2.528 178.382 175.900 -0.078 0.000 1.163 18 Y CA 1.987 60.030 58.100 -0.094 0.000 1.135 18 Y CB -0.888 37.453 38.460 -0.197 0.000 0.970 18 Y HN 0.225 nan 8.280 nan 0.000 0.498 19 H N 0.079 119.090 119.070 -0.097 0.000 2.357 19 H HA -0.111 4.446 4.556 0.000 0.000 0.301 19 H C 2.438 177.653 175.328 -0.189 0.000 1.082 19 H CA 1.956 57.855 56.048 -0.248 0.000 1.342 19 H CB -0.379 29.377 29.762 -0.010 0.000 1.389 19 H HN 0.411 nan 8.280 nan 0.000 0.511 20 L N 0.630 121.873 121.223 0.034 0.000 2.093 20 L HA -0.131 4.209 4.340 0.000 0.000 0.208 20 L C 2.568 179.414 176.870 -0.041 0.000 1.085 20 L CA 0.831 55.672 54.840 0.002 0.000 0.755 20 L CB -0.149 41.922 42.059 0.020 0.000 0.904 20 L HN 0.163 nan 8.230 nan 0.000 0.435 21 E N 0.263 120.424 120.200 -0.065 0.000 2.085 21 E HA -0.195 4.155 4.350 0.000 0.000 0.194 21 E C 1.907 178.441 176.600 -0.110 0.000 0.994 21 E CA 1.080 57.436 56.400 -0.074 0.000 0.801 21 E CB -0.360 29.303 29.700 -0.061 0.000 0.743 21 E HN 0.515 nan 8.360 nan 0.000 0.453 22 N N 0.601 119.181 118.700 -0.200 0.000 2.069 22 N HA -0.128 4.612 4.740 0.000 0.000 0.191 22 N C 2.088 177.538 175.510 -0.100 0.000 1.031 22 N CA 0.918 53.855 53.050 -0.189 0.000 0.852 22 N CB -0.595 37.713 38.487 -0.299 0.000 1.018 22 N HN 0.009 nan 8.380 nan 0.000 0.423 23 V N 0.849 120.717 119.914 -0.077 0.000 2.343 23 V HA -0.146 3.974 4.120 0.000 0.000 0.247 23 V C 2.447 178.520 176.094 -0.034 0.000 1.051 23 V CA 1.072 63.346 62.300 -0.043 0.000 1.036 23 V CB -0.453 31.352 31.823 -0.029 0.000 0.654 23 V HN 0.062 nan 8.190 nan 0.000 0.451 24 V N 0.274 120.167 119.914 -0.034 0.000 2.343 24 V HA -0.262 3.859 4.120 0.000 0.000 0.247 24 V C 2.703 178.782 176.094 -0.025 0.000 1.051 24 V CA 2.044 64.329 62.300 -0.025 0.000 1.036 24 V CB -1.085 30.725 31.823 -0.021 0.000 0.654 24 V HN 0.565 nan 8.190 nan 0.000 0.451 25 A N 0.156 122.957 122.820 -0.033 0.000 1.902 25 A HA -0.275 4.045 4.320 0.000 0.000 0.217 25 A C 2.384 179.954 177.584 -0.024 0.000 1.181 25 A CA 2.183 54.203 52.037 -0.028 0.000 0.623 25 A CB -0.562 18.418 19.000 -0.034 0.000 0.818 25 A HN 0.539 nan 8.150 nan 0.000 0.443 26 R N -0.329 120.154 120.500 -0.028 0.000 2.066 26 R HA -0.033 4.307 4.340 0.000 0.000 0.232 26 R C 1.910 178.201 176.300 -0.016 0.000 1.131 26 R CA 1.591 57.678 56.100 -0.021 0.000 0.955 26 R CB -0.424 29.861 30.300 -0.024 0.000 0.851 26 R HN 0.482 nan 8.270 nan 0.000 0.432 27 L N 0.639 121.852 121.223 -0.016 0.000 2.093 27 L HA -0.111 4.230 4.340 0.000 0.000 0.208 27 L C 2.491 179.355 176.870 -0.011 0.000 1.085 27 L CA 1.443 56.276 54.840 -0.013 0.000 0.755 27 L CB -0.341 41.711 42.059 -0.012 0.000 0.904 27 L HN 0.177 nan 8.230 nan 0.000 0.435 28 K N 0.204 120.597 120.400 -0.012 0.000 2.063 28 K HA -0.251 4.069 4.320 0.000 0.000 0.208 28 K C 2.191 178.786 176.600 -0.008 0.000 1.048 28 K CA 1.450 57.731 56.287 -0.009 0.000 0.928 28 K CB -0.165 32.329 32.500 -0.010 0.000 0.713 28 K HN 0.175 nan 8.250 nan 0.000 0.442 29 K N 1.300 121.694 120.400 -0.009 0.000 2.057 29 K HA -0.119 4.201 4.320 0.000 0.000 0.207 29 K C 2.126 178.722 176.600 -0.006 0.000 1.049 29 K CA 0.998 57.280 56.287 -0.007 0.000 0.931 29 K CB -0.053 32.442 32.500 -0.008 0.000 0.714 29 K HN 0.104 nan 8.250 nan 0.000 0.440 30 L N 0.820 122.038 121.223 -0.007 0.000 2.042 30 L HA -0.165 4.175 4.340 0.000 0.000 0.210 30 L C 2.212 179.079 176.870 -0.005 0.000 1.076 30 L CA 1.357 56.193 54.840 -0.006 0.000 0.749 30 L CB -0.223 41.832 42.059 -0.007 0.000 0.893 30 L HN 0.192 nan 8.230 nan 0.000 0.432 31 V N -3.800 116.111 119.914 -0.005 0.000 3.649 31 V HA 0.379 4.499 4.120 0.000 0.000 0.275 31 V C 1.225 177.316 176.094 -0.004 0.000 1.281 31 V CA 0.442 62.740 62.300 -0.005 0.000 1.143 31 V CB -0.257 31.563 31.823 -0.005 0.000 0.892 31 V HN 0.520 nan 8.190 nan 0.000 0.441 32 G N 0.628 109.426 108.800 -0.004 0.000 2.160 32 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 32 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 32 G C -0.047 174.851 174.900 -0.004 0.000 1.022 32 G CA 0.475 45.573 45.100 -0.004 0.000 0.741 32 G HN 0.886 nan 8.290 nan 0.000 0.508 33 E N 0.347 120.545 120.200 -0.004 0.000 2.200 33 E HA 0.626 4.976 4.350 0.000 0.000 0.283 33 E C 0.889 177.487 176.600 -0.004 0.000 1.015 33 E CA -0.797 55.600 56.400 -0.004 0.000 0.819 33 E CB 0.478 30.175 29.700 -0.005 0.000 1.081 33 E HN 0.703 nan 8.360 nan 0.000 0.397 34 R N 0.000 120.498 120.500 -0.004 0.000 2.786 34 R HA 0.000 4.340 4.340 0.000 0.000 0.208 34 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 34 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535