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_F 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 0.000 0.000 1.302 2 K N 1.742 122.142 120.400 0.001 0.000 2.063 2 K HA -0.090 4.231 4.320 0.002 0.000 0.208 2 K C 1.271 177.872 176.600 0.002 0.000 1.048 2 K CA 1.881 58.169 56.287 0.002 0.000 0.928 2 K CB 0.021 32.522 32.500 0.002 0.000 0.713 2 K HN 0.654 nan 8.250 nan 0.000 0.442 3 V N 1.606 121.521 119.914 0.001 0.000 2.287 3 V HA -0.282 3.839 4.120 0.002 0.000 0.248 3 V C 2.294 178.388 176.094 0.001 0.000 1.053 3 V CA 1.783 64.083 62.300 0.001 0.000 1.027 3 V CB -0.415 31.409 31.823 0.001 0.000 0.646 3 V HN 0.258 nan 8.190 nan 0.000 0.447 4 K N 0.445 120.846 120.400 0.001 0.000 2.026 4 K HA -0.198 4.123 4.320 0.002 0.000 0.208 4 K C 2.174 178.775 176.600 0.001 0.000 1.048 4 K CA 1.694 57.981 56.287 0.000 0.000 0.929 4 K CB -0.560 31.940 32.500 0.000 0.000 0.713 4 K HN 0.581 nan 8.250 nan 0.000 0.439 5 Q N -0.200 119.601 119.800 0.002 0.000 2.084 5 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 5 Q C 2.195 178.197 176.000 0.003 0.000 0.978 5 Q CA 1.607 57.411 55.803 0.003 0.000 0.844 5 Q CB -0.136 28.604 28.738 0.003 0.000 0.898 5 Q HN 0.263 nan 8.270 nan 0.000 0.426 6 L N 0.460 121.685 121.223 0.003 0.000 2.093 6 L HA -0.182 4.159 4.340 0.002 0.000 0.208 6 L C 2.146 179.018 176.870 0.004 0.000 1.085 6 L CA 1.069 55.911 54.840 0.004 0.000 0.755 6 L CB -0.280 41.781 42.059 0.003 0.000 0.904 6 L HN 0.252 nan 8.230 nan 0.000 0.435 7 E N 0.050 120.251 120.200 0.002 0.000 2.085 7 E HA -0.239 4.112 4.350 0.002 0.000 0.194 7 E C 1.670 178.272 176.600 0.002 0.000 0.994 7 E CA 1.421 57.822 56.400 0.002 0.000 0.801 7 E CB -0.037 29.663 29.700 -0.000 0.000 0.743 7 E HN 0.464 nan 8.360 nan 0.000 0.453 8 D N 0.041 120.443 120.400 0.003 0.000 2.178 8 D HA -0.103 4.538 4.640 0.002 0.000 0.202 8 D C 2.030 178.334 176.300 0.007 0.000 0.974 8 D CA 0.559 54.562 54.000 0.004 0.000 0.841 8 D CB -0.142 40.660 40.800 0.004 0.000 0.953 8 D HN 0.016 nan 8.370 nan 0.000 0.478 9 V N 0.639 120.557 119.914 0.008 0.000 2.295 9 V HA -0.211 3.910 4.120 0.002 0.000 0.246 9 V C 2.657 178.758 176.094 0.012 0.000 1.049 9 V CA 1.043 63.350 62.300 0.010 0.000 1.024 9 V CB -0.443 31.386 31.823 0.009 0.000 0.648 9 V HN 0.060 nan 8.190 nan 0.000 0.447 10 V N -0.194 119.726 119.914 0.009 0.000 2.287 10 V HA -0.236 3.885 4.120 0.002 0.000 0.248 10 V C 2.639 178.739 176.094 0.010 0.000 1.053 10 V CA 1.955 64.261 62.300 0.010 0.000 1.027 10 V CB -0.652 31.175 31.823 0.006 0.000 0.646 10 V HN 0.557 nan 8.190 nan 0.000 0.447 11 E N -0.104 120.100 120.200 0.006 0.000 2.058 11 E HA -0.280 4.071 4.350 0.002 0.000 0.194 11 E C 2.187 178.794 176.600 0.012 0.000 0.997 11 E CA 1.688 58.090 56.400 0.003 0.000 0.801 11 E CB -0.250 29.448 29.700 -0.003 0.000 0.746 11 E HN 0.722 nan 8.360 nan 0.000 0.450 12 E N 0.513 120.725 120.200 0.019 0.000 2.106 12 E HA -0.087 4.264 4.350 0.002 0.000 0.192 12 E C 2.206 178.834 176.600 0.046 0.000 0.984 12 E CA 0.568 56.988 56.400 0.034 0.000 0.806 12 E CB -0.093 29.625 29.700 0.030 0.000 0.750 12 E HN 0.152 nan 8.360 nan 0.000 0.458 13 L N 0.082 121.327 121.223 0.036 0.000 2.141 13 L HA -0.132 4.209 4.340 0.002 0.000 0.209 13 L C 2.280 179.179 176.870 0.049 0.000 1.094 13 L CA 0.566 55.431 54.840 0.041 0.000 0.763 13 L CB -0.253 41.823 42.059 0.029 0.000 0.908 13 L HN 0.249 nan 8.230 nan 0.000 0.437 14 L N -1.111 120.135 121.223 0.039 0.000 2.083 14 L HA -0.202 4.139 4.340 0.002 0.000 0.209 14 L C 2.687 179.596 176.870 0.066 0.000 1.083 14 L CA 1.032 55.896 54.840 0.040 0.000 0.752 14 L CB -0.395 41.672 42.059 0.014 0.000 0.899 14 L HN 0.192 nan 8.230 nan 0.000 0.433 15 S N -0.622 115.117 115.700 0.065 0.000 2.368 15 S HA -0.147 4.324 4.470 0.002 0.000 0.224 15 S C 2.048 176.777 174.600 0.216 0.000 1.029 15 S CA 1.154 59.420 58.200 0.111 0.000 0.988 15 S CB -0.210 63.062 63.200 0.120 0.000 0.838 15 S HN 0.155 nan 8.310 nan 0.000 0.462 16 V N 3.000 123.017 119.914 0.171 0.000 2.282 16 V HA -0.232 3.889 4.120 0.002 0.000 0.249 16 V C 2.145 178.321 176.094 0.137 0.000 1.057 16 V CA 1.812 64.210 62.300 0.163 0.000 1.032 16 V CB -0.811 31.068 31.823 0.093 0.000 0.645 16 V HN 0.419 nan 8.190 nan 0.000 0.447 17 N N -0.954 117.807 118.700 0.102 0.000 2.216 17 N HA -0.149 4.592 4.740 0.002 0.000 0.183 17 N C 1.698 177.241 175.510 0.055 0.000 1.017 17 N CA 1.523 54.613 53.050 0.068 0.000 0.861 17 N CB -0.519 38.001 38.487 0.054 0.000 0.986 17 N HN 0.672 nan 8.380 nan 0.000 0.428 18 Y N 1.649 121.922 120.300 -0.045 0.000 2.128 18 Y HA -0.237 4.311 4.550 -0.003 0.000 0.284 18 Y C 2.378 178.208 175.900 -0.117 0.000 1.154 18 Y CA 1.841 59.872 58.100 -0.115 0.000 1.149 18 Y CB -0.494 37.843 38.460 -0.206 0.000 0.976 18 Y HN 0.220 nan 8.280 nan 0.000 0.505 19 H N -0.088 118.951 119.070 -0.053 0.000 2.357 19 H HA -0.115 4.444 4.556 0.005 0.000 0.301 19 H C 2.447 177.692 175.328 -0.137 0.000 1.082 19 H CA 1.863 57.831 56.048 -0.134 0.000 1.342 19 H CB -0.436 29.340 29.762 0.022 0.000 1.389 19 H HN 0.399 nan 8.280 nan 0.000 0.511 20 L N 0.650 121.897 121.223 0.041 0.000 2.046 20 L HA -0.161 4.180 4.340 0.002 0.000 0.208 20 L C 2.487 179.326 176.870 -0.052 0.000 1.077 20 L CA 1.114 55.955 54.840 0.000 0.000 0.747 20 L CB -0.303 41.764 42.059 0.013 0.000 0.896 20 L HN 0.253 nan 8.230 nan 0.000 0.432 21 E N 0.001 120.145 120.200 -0.093 0.000 2.085 21 E HA -0.231 4.120 4.350 0.002 0.000 0.194 21 E C 1.912 178.426 176.600 -0.144 0.000 0.994 21 E CA 1.363 57.696 56.400 -0.112 0.000 0.801 21 E CB -0.096 29.524 29.700 -0.132 0.000 0.743 21 E HN 0.474 nan 8.360 nan 0.000 0.453 22 N N 0.259 118.819 118.700 -0.233 0.000 2.188 22 N HA -0.115 4.627 4.740 0.002 0.000 0.184 22 N C 1.917 177.370 175.510 -0.095 0.000 1.018 22 N CA 0.724 53.655 53.050 -0.199 0.000 0.858 22 N CB -0.356 37.972 38.487 -0.264 0.000 0.989 22 N HN 0.006 nan 8.380 nan 0.000 0.426 23 V N 0.894 120.767 119.914 -0.067 0.000 2.295 23 V HA -0.178 3.943 4.120 0.002 0.000 0.246 23 V C 2.437 178.511 176.094 -0.033 0.000 1.049 23 V CA 1.187 63.466 62.300 -0.035 0.000 1.024 23 V CB -0.532 31.279 31.823 -0.019 0.000 0.648 23 V HN 0.057 nan 8.190 nan 0.000 0.447 24 V N 0.326 120.218 119.914 -0.037 0.000 2.287 24 V HA -0.293 3.828 4.120 0.002 0.000 0.248 24 V C 2.698 178.774 176.094 -0.030 0.000 1.053 24 V CA 2.194 64.477 62.300 -0.029 0.000 1.027 24 V CB -1.186 30.620 31.823 -0.028 0.000 0.646 24 V HN 0.574 nan 8.190 nan 0.000 0.447 25 A N -0.294 122.501 122.820 -0.040 0.000 1.933 25 A HA -0.236 4.085 4.320 0.002 0.000 0.218 25 A C 2.421 179.988 177.584 -0.027 0.000 1.175 25 A CA 1.974 53.990 52.037 -0.035 0.000 0.628 25 A CB -0.535 18.438 19.000 -0.045 0.000 0.814 25 A HN 0.491 nan 8.150 nan 0.000 0.444 26 R N -0.492 119.990 120.500 -0.030 0.000 2.073 26 R HA 0.017 4.358 4.340 0.002 0.000 0.229 26 R C 1.933 178.223 176.300 -0.016 0.000 1.120 26 R CA 1.236 57.323 56.100 -0.021 0.000 0.967 26 R CB -0.329 29.958 30.300 -0.021 0.000 0.862 26 R HN 0.509 nan 8.270 nan 0.000 0.436 27 L N 0.654 121.868 121.223 -0.016 0.000 2.093 27 L HA -0.145 4.196 4.340 0.002 0.000 0.208 27 L C 2.449 179.313 176.870 -0.011 0.000 1.085 27 L CA 1.446 56.279 54.840 -0.012 0.000 0.755 27 L CB -0.277 41.775 42.059 -0.012 0.000 0.904 27 L HN 0.149 nan 8.230 nan 0.000 0.435 28 K N 0.055 120.448 120.400 -0.013 0.000 2.097 28 K HA -0.239 4.082 4.320 0.002 0.000 0.206 28 K C 2.170 178.765 176.600 -0.009 0.000 1.049 28 K CA 1.332 57.612 56.287 -0.010 0.000 0.933 28 K CB -0.081 32.412 32.500 -0.012 0.000 0.717 28 K HN 0.173 nan 8.250 nan 0.000 0.442 29 K N 0.944 121.338 120.400 -0.010 0.000 2.097 29 K HA -0.139 4.182 4.320 0.002 0.000 0.205 29 K C 2.117 178.714 176.600 -0.006 0.000 1.050 29 K CA 0.733 57.015 56.287 -0.008 0.000 0.938 29 K CB -0.021 32.474 32.500 -0.008 0.000 0.718 29 K HN -0.021 nan 8.250 nan 0.000 0.442 30 L N 1.029 122.248 121.223 -0.007 0.000 2.046 30 L HA -0.129 4.212 4.340 0.002 0.000 0.208 30 L C 1.980 178.847 176.870 -0.005 0.000 1.077 30 L CA 1.654 56.490 54.840 -0.006 0.000 0.747 30 L CB -0.307 41.748 42.059 -0.006 0.000 0.896 30 L HN 0.188 nan 8.230 nan 0.000 0.432 31 V N -2.855 117.056 119.914 -0.005 0.000 3.649 31 V HA 0.450 4.571 4.120 0.002 0.000 0.275 31 V C 1.312 177.404 176.094 -0.004 0.000 1.281 31 V CA 0.300 62.597 62.300 -0.005 0.000 1.143 31 V CB -0.882 30.938 31.823 -0.005 0.000 0.892 31 V HN 0.624 nan 8.190 nan 0.000 0.441 32 G N 0.385 109.183 108.800 -0.004 0.000 2.256 32 G HA2 -0.273 3.688 3.960 0.002 0.000 0.272 32 G HA3 -0.273 3.688 3.960 0.002 0.000 0.272 32 G C -0.124 174.774 174.900 -0.004 0.000 1.076 32 G CA 0.566 45.663 45.100 -0.004 0.000 0.882 32 G HN 0.902 nan 8.290 nan 0.000 0.497 33 E N -0.717 119.480 120.200 -0.005 0.000 2.227 33 E HA 0.717 5.068 4.350 0.002 0.000 0.268 33 E C 0.344 176.941 176.600 -0.005 0.000 0.907 33 E CA -1.136 55.261 56.400 -0.005 0.000 0.786 33 E CB 1.321 31.017 29.700 -0.005 0.000 1.191 33 E HN 0.355 nan 8.360 nan 0.000 0.411 34 R N 0.000 120.497 120.500 -0.005 0.000 2.786 34 R HA 0.000 4.341 4.340 0.002 0.000 0.208 34 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 34 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535