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_J 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 55.301 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 0.451 120.852 120.400 0.001 0.000 2.052 2 K HA -0.167 4.153 4.320 0.000 0.000 0.215 2 K C 1.462 178.063 176.600 0.001 0.000 1.053 2 K CA 2.501 58.788 56.287 0.001 0.000 0.934 2 K CB -0.482 32.018 32.500 0.000 0.000 0.717 2 K HN 0.550 nan 8.250 nan 0.000 0.450 3 V N 1.815 121.729 119.914 0.001 0.000 2.255 3 V HA -0.280 3.840 4.120 0.000 0.000 0.247 3 V C 2.475 178.570 176.094 0.002 0.000 1.051 3 V CA 1.722 64.023 62.300 0.001 0.000 1.018 3 V CB -0.454 31.370 31.823 0.001 0.000 0.641 3 V HN 0.360 nan 8.190 nan 0.000 0.445 4 K N -0.380 120.021 120.400 0.002 0.000 2.032 4 K HA -0.226 4.094 4.320 0.000 0.000 0.209 4 K C 2.253 178.855 176.600 0.003 0.000 1.048 4 K CA 1.697 57.986 56.287 0.003 0.000 0.927 4 K CB -0.252 32.250 32.500 0.003 0.000 0.712 4 K HN 0.435 nan 8.250 nan 0.000 0.441 5 Q N 0.550 120.352 119.800 0.002 0.000 2.084 5 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 5 Q C 2.371 178.372 176.000 0.001 0.000 0.978 5 Q CA 1.082 56.886 55.803 0.002 0.000 0.844 5 Q CB -0.277 28.462 28.738 0.002 0.000 0.898 5 Q HN 0.369 nan 8.270 nan 0.000 0.426 6 L N 0.508 121.731 121.223 0.001 0.000 2.056 6 L HA -0.175 4.165 4.340 0.000 0.000 0.207 6 L C 2.283 179.152 176.870 -0.000 0.000 1.078 6 L CA 1.025 55.864 54.840 -0.001 0.000 0.749 6 L CB -0.295 41.763 42.059 -0.001 0.000 0.901 6 L HN 0.245 nan 8.230 nan 0.000 0.433 7 E N 0.018 120.219 120.200 0.001 0.000 2.085 7 E HA -0.244 4.106 4.350 0.000 0.000 0.194 7 E C 1.688 178.290 176.600 0.004 0.000 0.994 7 E CA 1.434 57.836 56.400 0.003 0.000 0.801 7 E CB -0.058 29.645 29.700 0.005 0.000 0.743 7 E HN 0.475 nan 8.360 nan 0.000 0.453 8 D N 0.131 120.534 120.400 0.005 0.000 2.144 8 D HA -0.117 4.523 4.640 0.000 0.000 0.199 8 D C 2.059 178.362 176.300 0.004 0.000 0.984 8 D CA 0.669 54.673 54.000 0.007 0.000 0.834 8 D CB -0.243 40.561 40.800 0.007 0.000 0.955 8 D HN 0.027 nan 8.370 nan 0.000 0.465 9 V N 0.734 120.648 119.914 0.001 0.000 2.295 9 V HA -0.214 3.906 4.120 0.000 0.000 0.246 9 V C 2.673 178.762 176.094 -0.009 0.000 1.049 9 V CA 1.030 63.328 62.300 -0.003 0.000 1.024 9 V CB -0.466 31.354 31.823 -0.005 0.000 0.648 9 V HN 0.059 nan 8.190 nan 0.000 0.447 10 V N -0.215 119.694 119.914 -0.009 0.000 2.287 10 V HA -0.246 3.874 4.120 0.000 0.000 0.248 10 V C 2.648 178.732 176.094 -0.018 0.000 1.053 10 V CA 2.009 64.300 62.300 -0.015 0.000 1.027 10 V CB -0.652 31.166 31.823 -0.009 0.000 0.646 10 V HN 0.546 nan 8.190 nan 0.000 0.447 11 E N -0.109 120.090 120.200 -0.003 0.000 2.058 11 E HA -0.275 4.075 4.350 0.000 0.000 0.194 11 E C 2.200 178.801 176.600 0.001 0.000 0.997 11 E CA 1.721 58.126 56.400 0.008 0.000 0.801 11 E CB -0.274 29.439 29.700 0.021 0.000 0.746 11 E HN 0.751 nan 8.360 nan 0.000 0.450 12 E N 0.237 120.439 120.200 0.002 0.000 2.152 12 E HA -0.072 4.278 4.350 0.000 0.000 0.192 12 E C 2.218 178.808 176.600 -0.017 0.000 0.983 12 E CA 0.321 56.725 56.400 0.007 0.000 0.818 12 E CB 0.032 29.741 29.700 0.014 0.000 0.758 12 E HN 0.147 nan 8.360 nan 0.000 0.467 13 L N 0.371 121.571 121.223 -0.038 0.000 2.156 13 L HA -0.135 4.205 4.340 0.000 0.000 0.208 13 L C 2.348 179.134 176.870 -0.140 0.000 1.095 13 L CA 0.498 55.300 54.840 -0.064 0.000 0.770 13 L CB -0.260 41.767 42.059 -0.054 0.000 0.914 13 L HN 0.246 nan 8.230 nan 0.000 0.439 14 L N -0.842 120.275 121.223 -0.176 0.000 2.042 14 L HA -0.247 4.093 4.340 0.000 0.000 0.210 14 L C 2.722 179.225 176.870 -0.612 0.000 1.076 14 L CA 1.266 55.868 54.840 -0.398 0.000 0.749 14 L CB -0.498 41.416 42.059 -0.241 0.000 0.893 14 L HN 0.204 nan 8.230 nan 0.000 0.432 15 S N -0.700 114.874 115.700 -0.210 0.000 2.368 15 S HA -0.153 4.317 4.470 0.000 0.000 0.225 15 S C 2.036 176.637 174.600 0.001 0.000 1.030 15 S CA 1.222 59.403 58.200 -0.031 0.000 0.999 15 S CB -0.244 63.008 63.200 0.087 0.000 0.844 15 S HN 0.166 nan 8.310 nan 0.000 0.459 16 V N 2.724 122.643 119.914 0.009 0.000 2.287 16 V HA -0.271 3.849 4.120 0.000 0.000 0.248 16 V C 1.917 178.011 176.094 -0.000 0.000 1.053 16 V CA 1.912 64.248 62.300 0.060 0.000 1.027 16 V CB -0.969 30.857 31.823 0.006 0.000 0.646 16 V HN 0.524 nan 8.190 nan 0.000 0.447 17 N N -1.174 117.432 118.700 -0.157 0.000 2.166 17 N HA -0.191 4.549 4.740 0.000 0.000 0.186 17 N C 1.874 177.319 175.510 -0.109 0.000 1.019 17 N CA 1.385 54.332 53.050 -0.172 0.000 0.856 17 N CB -0.215 38.112 38.487 -0.266 0.000 0.993 17 N HN 0.469 nan 8.380 nan 0.000 0.426 18 Y N 0.753 121.037 120.300 -0.026 0.000 2.200 18 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 18 Y C 2.428 178.289 175.900 -0.066 0.000 1.137 18 Y CA 0.735 58.788 58.100 -0.078 0.000 1.163 18 Y CB -0.848 37.517 38.460 -0.159 0.000 0.988 18 Y HN 0.235 nan 8.280 nan 0.000 0.518 19 H N -0.445 118.709 119.070 0.140 0.000 2.353 19 H HA -0.092 4.464 4.556 0.000 0.000 0.300 19 H C 2.357 177.716 175.328 0.051 0.000 1.090 19 H CA 1.575 57.670 56.048 0.080 0.000 1.327 19 H CB -0.482 29.310 29.762 0.049 0.000 1.383 19 H HN 0.312 nan 8.280 nan 0.000 0.508 20 L N 0.546 121.865 121.223 0.161 0.000 2.141 20 L HA -0.136 4.204 4.340 0.000 0.000 0.209 20 L C 2.417 179.331 176.870 0.073 0.000 1.094 20 L CA 0.942 55.834 54.840 0.087 0.000 0.763 20 L CB -0.268 41.820 42.059 0.048 0.000 0.908 20 L HN 0.251 nan 8.230 nan 0.000 0.437 21 E N 0.066 120.315 120.200 0.081 0.000 2.085 21 E HA -0.214 4.136 4.350 0.000 0.000 0.194 21 E C 1.894 178.534 176.600 0.067 0.000 0.994 21 E CA 1.222 57.666 56.400 0.073 0.000 0.801 21 E CB -0.074 29.686 29.700 0.101 0.000 0.743 21 E HN 0.480 nan 8.360 nan 0.000 0.453 22 N N 0.368 119.117 118.700 0.082 0.000 2.120 22 N HA -0.130 4.610 4.740 0.000 0.000 0.188 22 N C 1.925 177.470 175.510 0.059 0.000 1.024 22 N CA 0.877 53.968 53.050 0.068 0.000 0.852 22 N CB -0.438 38.101 38.487 0.087 0.000 1.003 22 N HN 0.017 nan 8.380 nan 0.000 0.424 23 V N 0.791 120.744 119.914 0.066 0.000 2.343 23 V HA -0.138 3.982 4.120 0.000 0.000 0.247 23 V C 2.416 178.531 176.094 0.035 0.000 1.051 23 V CA 1.024 63.352 62.300 0.047 0.000 1.036 23 V CB -0.405 31.445 31.823 0.045 0.000 0.654 23 V HN 0.061 nan 8.190 nan 0.000 0.451 24 V N 0.230 120.166 119.914 0.036 0.000 2.295 24 V HA -0.237 3.883 4.120 0.000 0.000 0.246 24 V C 2.674 178.782 176.094 0.024 0.000 1.049 24 V CA 2.061 64.377 62.300 0.027 0.000 1.024 24 V CB -0.983 30.856 31.823 0.027 0.000 0.648 24 V HN 0.562 nan 8.190 nan 0.000 0.447 25 A N -0.115 122.721 122.820 0.027 0.000 1.930 25 A HA -0.228 4.092 4.320 0.000 0.000 0.217 25 A C 2.365 179.960 177.584 0.019 0.000 1.175 25 A CA 1.919 53.968 52.037 0.021 0.000 0.627 25 A CB -0.519 18.494 19.000 0.022 0.000 0.815 25 A HN 0.505 nan 8.150 nan 0.000 0.443 26 R N -0.320 120.193 120.500 0.022 0.000 2.075 26 R HA -0.016 4.324 4.340 0.000 0.000 0.232 26 R C 1.879 178.188 176.300 0.015 0.000 1.126 26 R CA 1.469 57.580 56.100 0.019 0.000 0.963 26 R CB -0.389 29.924 30.300 0.022 0.000 0.858 26 R HN 0.494 nan 8.270 nan 0.000 0.435 27 L N 0.475 121.707 121.223 0.016 0.000 2.093 27 L HA -0.126 4.214 4.340 0.000 0.000 0.208 27 L C 2.419 179.295 176.870 0.011 0.000 1.085 27 L CA 1.380 56.227 54.840 0.012 0.000 0.755 27 L CB -0.271 41.795 42.059 0.013 0.000 0.904 27 L HN 0.188 nan 8.230 nan 0.000 0.435 28 K N 0.063 120.470 120.400 0.012 0.000 2.097 28 K HA -0.207 4.113 4.320 0.000 0.000 0.205 28 K C 2.162 178.767 176.600 0.008 0.000 1.050 28 K CA 1.132 57.425 56.287 0.010 0.000 0.938 28 K CB -0.026 32.481 32.500 0.010 0.000 0.718 28 K HN 0.154 nan 8.250 nan 0.000 0.442 29 K N 0.930 121.335 120.400 0.009 0.000 2.057 29 K HA -0.147 4.173 4.320 0.000 0.000 0.207 29 K C 2.077 178.681 176.600 0.007 0.000 1.049 29 K CA 0.866 57.157 56.287 0.008 0.000 0.931 29 K CB -0.057 32.448 32.500 0.008 0.000 0.714 29 K HN -0.033 nan 8.250 nan 0.000 0.440 30 L N 0.880 122.107 121.223 0.007 0.000 2.127 30 L HA -0.126 4.214 4.340 0.000 0.000 0.211 30 L C 1.882 178.755 176.870 0.006 0.000 1.089 30 L CA 1.540 56.383 54.840 0.006 0.000 0.757 30 L CB -0.166 41.897 42.059 0.007 0.000 0.899 30 L HN 0.225 nan 8.230 nan 0.000 0.434 31 V N -3.662 116.256 119.914 0.006 0.000 3.621 31 V HA 0.521 4.641 4.120 0.000 0.000 0.285 31 V C 1.283 177.380 176.094 0.005 0.000 1.346 31 V CA 0.282 62.585 62.300 0.005 0.000 1.104 31 V CB -0.540 31.286 31.823 0.005 0.000 0.913 31 V HN 0.515 nan 8.190 nan 0.000 0.432 32 G N 0.532 109.335 108.800 0.005 0.000 2.182 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 32 G C -0.075 174.828 174.900 0.004 0.000 1.042 32 G CA 0.522 45.624 45.100 0.004 0.000 0.775 32 G HN 0.872 nan 8.290 nan 0.000 0.501 33 E N 0.025 120.228 120.200 0.005 0.000 2.175 33 E HA 0.562 4.912 4.350 0.000 0.000 0.278 33 E C 1.030 177.633 176.600 0.006 0.000 0.969 33 E CA -0.954 55.449 56.400 0.005 0.000 0.796 33 E CB 0.779 30.483 29.700 0.006 0.000 1.104 33 E HN 0.439 nan 8.360 nan 0.000 0.395 34 R N 0.000 120.503 120.500 0.005 0.000 2.786 34 R HA 0.000 4.340 4.340 0.000 0.000 0.208 34 R CA 0.000 56.103 56.100 0.005 0.000 0.921 34 R CB 0.000 30.302 30.300 0.004 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535