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 1ij0_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ESLSKVYHLE NEVARLKKLV 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.200 120.799 119.600 -0.001 0.000 2.175 2 M HA -0.060 4.308 4.480 -0.188 0.000 0.264 2 M C 1.546 177.845 176.300 -0.001 0.000 1.063 2 M CA 1.539 56.838 55.300 -0.001 0.000 1.119 2 M CB 0.141 32.741 32.600 0.000 0.000 1.377 2 M HN -0.062 nan 8.290 nan 0.000 0.415 3 K N 0.031 120.431 120.400 -0.001 0.000 2.097 3 K HA -0.168 4.039 4.320 -0.188 0.000 0.206 3 K C 1.908 178.507 176.600 -0.002 0.000 1.049 3 K CA 1.427 57.714 56.287 -0.000 0.000 0.933 3 K CB -0.338 32.161 32.500 -0.000 0.000 0.717 3 K HN 0.336 nan 8.250 nan 0.000 0.442 4 Q N 0.440 120.238 119.800 -0.002 0.000 2.230 4 Q HA -0.024 4.203 4.340 -0.188 0.000 0.202 4 Q C 1.824 177.821 176.000 -0.005 0.000 0.963 4 Q CA 0.554 56.355 55.803 -0.004 0.000 0.866 4 Q CB -0.118 28.617 28.738 -0.004 0.000 0.931 4 Q HN 0.131 nan 8.270 nan 0.000 0.452 5 L N 0.437 121.657 121.223 -0.004 0.000 2.027 5 L HA -0.123 4.104 4.340 -0.188 0.000 0.206 5 L C 1.727 178.593 176.870 -0.006 0.000 1.074 5 L CA 1.843 56.679 54.840 -0.006 0.000 0.745 5 L CB -0.376 41.681 42.059 -0.004 0.000 0.898 5 L HN 0.214 nan 8.230 nan 0.000 0.433 6 E N -0.736 119.462 120.200 -0.003 0.000 2.085 6 E HA -0.282 3.955 4.350 -0.188 0.000 0.194 6 E C 1.844 178.441 176.600 -0.004 0.000 0.994 6 E CA 1.341 57.739 56.400 -0.002 0.000 0.801 6 E CB -0.267 29.434 29.700 0.001 0.000 0.743 6 E HN 0.576 nan 8.360 nan 0.000 0.453 7 D N 0.988 121.385 120.400 -0.004 0.000 2.104 7 D HA -0.184 4.343 4.640 -0.188 0.000 0.194 7 D C 1.697 177.990 176.300 -0.012 0.000 0.994 7 D CA 1.276 55.273 54.000 -0.006 0.000 0.830 7 D CB 0.157 40.953 40.800 -0.006 0.000 0.959 7 D HN 0.096 nan 8.370 nan 0.000 0.452 8 K N 0.099 120.491 120.400 -0.013 0.000 2.097 8 K HA -0.069 4.138 4.320 -0.188 0.000 0.205 8 K C 2.305 178.890 176.600 -0.025 0.000 1.050 8 K CA 0.582 56.858 56.287 -0.019 0.000 0.938 8 K CB 0.037 32.528 32.500 -0.016 0.000 0.718 8 K HN 0.054 nan 8.250 nan 0.000 0.442 9 V N 2.134 122.035 119.914 -0.022 0.000 2.261 9 V HA -0.246 3.762 4.120 -0.188 0.000 0.246 9 V C 2.026 178.098 176.094 -0.037 0.000 1.047 9 V CA 1.850 64.134 62.300 -0.027 0.000 1.015 9 V CB -0.436 31.378 31.823 -0.015 0.000 0.642 9 V HN 0.336 nan 8.190 nan 0.000 0.446 10 E N -0.237 119.949 120.200 -0.023 0.000 2.106 10 E HA -0.268 3.969 4.350 -0.188 0.000 0.192 10 E C 2.229 178.805 176.600 -0.039 0.000 0.984 10 E CA 1.327 57.716 56.400 -0.019 0.000 0.806 10 E CB -0.110 29.592 29.700 0.003 0.000 0.750 10 E HN 0.724 nan 8.360 nan 0.000 0.458 11 E N 0.755 120.933 120.200 -0.036 0.000 2.072 11 E HA -0.195 4.043 4.350 -0.188 0.000 0.191 11 E C 2.122 178.680 176.600 -0.071 0.000 0.985 11 E CA 1.309 57.684 56.400 -0.043 0.000 0.801 11 E CB -0.023 29.657 29.700 -0.032 0.000 0.750 11 E HN 0.082 nan 8.360 nan 0.000 0.452 12 S N -0.050 115.605 115.700 -0.076 0.000 2.368 12 S HA -0.108 4.250 4.470 -0.188 0.000 0.225 12 S C 2.035 176.533 174.600 -0.170 0.000 1.030 12 S CA 0.849 58.993 58.200 -0.093 0.000 0.999 12 S CB -0.294 62.863 63.200 -0.071 0.000 0.844 12 S HN 0.397 nan 8.310 nan 0.000 0.459 13 L N 0.994 122.085 121.223 -0.220 0.000 2.083 13 L HA -0.060 4.167 4.340 -0.188 0.000 0.209 13 L C 2.905 179.328 176.870 -0.745 0.000 1.083 13 L CA 1.555 56.119 54.840 -0.460 0.000 0.752 13 L CB -0.658 41.199 42.059 -0.337 0.000 0.899 13 L HN 0.458 nan 8.230 nan 0.000 0.433 14 S N -0.202 115.298 115.700 -0.334 0.000 2.368 14 S HA -0.195 4.162 4.470 -0.188 0.000 0.224 14 S C 1.946 176.500 174.600 -0.076 0.000 1.029 14 S CA 1.271 59.393 58.200 -0.129 0.000 0.988 14 S CB 0.033 63.232 63.200 -0.002 0.000 0.838 14 S HN 0.332 nan 8.310 nan 0.000 0.462 15 K N 0.250 120.594 120.400 -0.095 0.000 2.155 15 K HA 0.039 4.246 4.320 -0.188 0.000 0.203 15 K C 1.984 178.581 176.600 -0.005 0.000 1.052 15 K CA 1.094 57.369 56.287 -0.019 0.000 0.948 15 K CB -0.206 32.274 32.500 -0.034 0.000 0.728 15 K HN 0.228 nan 8.250 nan 0.000 0.448 16 V N 0.700 120.531 119.914 -0.139 0.000 2.358 16 V HA -0.241 3.766 4.120 -0.188 0.000 0.246 16 V C 1.845 177.934 176.094 -0.009 0.000 1.047 16 V CA 1.607 63.839 62.300 -0.114 0.000 1.035 16 V CB -0.502 31.196 31.823 -0.209 0.000 0.658 16 V HN 0.217 nan 8.190 nan 0.000 0.452 17 Y N -0.040 120.292 120.300 0.052 0.000 2.224 17 Y HA -0.211 4.215 4.550 -0.206 0.000 0.289 17 Y C 2.557 178.490 175.900 0.055 0.000 1.146 17 Y CA 1.562 59.688 58.100 0.044 0.000 1.182 17 Y CB -1.270 37.217 38.460 0.045 0.000 0.983 17 Y HN 0.443 nan 8.280 nan 0.000 0.524 18 H N -0.053 119.103 119.070 0.143 0.000 2.353 18 H HA -0.097 4.469 4.556 0.018 0.000 0.300 18 H C 1.972 177.332 175.328 0.054 0.000 1.090 18 H CA 1.737 57.834 56.048 0.082 0.000 1.327 18 H CB -0.387 29.403 29.762 0.048 0.000 1.383 18 H HN 0.243 nan 8.280 nan 0.000 0.508 19 L N 0.100 121.346 121.223 0.039 0.000 2.083 19 L HA -0.136 4.091 4.340 -0.188 0.000 0.209 19 L C 2.375 179.223 176.870 -0.036 0.000 1.083 19 L CA 1.465 56.297 54.840 -0.014 0.000 0.752 19 L CB -0.388 41.691 42.059 0.033 0.000 0.899 19 L HN 0.452 nan 8.230 nan 0.000 0.433 20 E N 0.198 120.403 120.200 0.009 0.000 2.058 20 E HA -0.219 4.019 4.350 -0.188 0.000 0.194 20 E C 1.901 178.482 176.600 -0.030 0.000 0.997 20 E CA 1.399 57.807 56.400 0.014 0.000 0.801 20 E CB -0.180 29.561 29.700 0.069 0.000 0.746 20 E HN 0.503 nan 8.360 nan 0.000 0.450 21 N N 0.936 119.598 118.700 -0.065 0.000 2.104 21 N HA -0.160 4.467 4.740 -0.188 0.000 0.190 21 N C 1.658 177.090 175.510 -0.130 0.000 1.024 21 N CA 0.935 53.925 53.050 -0.100 0.000 0.853 21 N CB -0.233 38.172 38.487 -0.138 0.000 1.008 21 N HN 0.149 nan 8.380 nan 0.000 0.424 22 E N 0.435 120.517 120.200 -0.197 0.000 2.077 22 E HA -0.057 4.180 4.350 -0.188 0.000 0.193 22 E C 2.111 178.669 176.600 -0.070 0.000 0.989 22 E CA 0.542 56.854 56.400 -0.145 0.000 0.800 22 E CB -0.293 29.320 29.700 -0.144 0.000 0.746 22 E HN 0.147 nan 8.360 nan 0.000 0.452 23 V N 1.488 121.370 119.914 -0.053 0.000 2.358 23 V HA -0.203 3.804 4.120 -0.188 0.000 0.246 23 V C 2.449 178.529 176.094 -0.023 0.000 1.047 23 V CA 1.622 63.906 62.300 -0.028 0.000 1.035 23 V CB -0.844 30.970 31.823 -0.015 0.000 0.658 23 V HN 0.220 nan 8.190 nan 0.000 0.452 24 A N 0.007 122.811 122.820 -0.027 0.000 1.902 24 A HA -0.227 3.980 4.320 -0.188 0.000 0.217 24 A C 2.407 179.979 177.584 -0.021 0.000 1.181 24 A CA 1.813 53.838 52.037 -0.020 0.000 0.623 24 A CB -0.493 18.495 19.000 -0.020 0.000 0.818 24 A HN 0.481 nan 8.150 nan 0.000 0.443 25 R N -0.800 119.682 120.500 -0.029 0.000 2.081 25 R HA -0.042 4.185 4.340 -0.188 0.000 0.235 25 R C 2.107 178.396 176.300 -0.018 0.000 1.131 25 R CA 1.439 57.525 56.100 -0.024 0.000 0.960 25 R CB -0.508 29.773 30.300 -0.031 0.000 0.856 25 R HN 0.516 nan 8.270 nan 0.000 0.436 26 L N 0.861 122.073 121.223 -0.019 0.000 2.046 26 L HA -0.201 4.026 4.340 -0.188 0.000 0.208 26 L C 2.307 179.172 176.870 -0.009 0.000 1.077 26 L CA 1.525 56.358 54.840 -0.012 0.000 0.747 26 L CB -0.303 41.749 42.059 -0.011 0.000 0.896 26 L HN 0.133 nan 8.230 nan 0.000 0.432 27 K N -0.051 120.343 120.400 -0.010 0.000 2.103 27 K HA -0.249 3.958 4.320 -0.188 0.000 0.207 27 K C 2.139 178.735 176.600 -0.006 0.000 1.048 27 K CA 1.411 57.694 56.287 -0.007 0.000 0.930 27 K CB -0.137 32.359 32.500 -0.007 0.000 0.716 27 K HN 0.205 nan 8.250 nan 0.000 0.444 28 K N 1.039 121.435 120.400 -0.008 0.000 2.062 28 K HA -0.108 4.099 4.320 -0.188 0.000 0.205 28 K C 2.167 178.764 176.600 -0.005 0.000 1.051 28 K CA 0.663 56.946 56.287 -0.007 0.000 0.941 28 K CB -0.031 32.465 32.500 -0.008 0.000 0.719 28 K HN -0.008 nan 8.250 nan 0.000 0.440 29 L N 0.866 122.085 121.223 -0.006 0.000 2.046 29 L HA -0.128 4.099 4.340 -0.188 0.000 0.208 29 L C 1.896 178.764 176.870 -0.003 0.000 1.077 29 L CA 1.441 56.278 54.840 -0.004 0.000 0.747 29 L CB -0.219 41.837 42.059 -0.005 0.000 0.896 29 L HN -0.013 nan 8.230 nan 0.000 0.432 30 V N -0.225 119.687 119.914 -0.003 0.000 2.407 30 V HA 0.249 4.256 4.120 -0.188 0.000 0.245 30 V C 1.438 177.531 176.094 -0.002 0.000 1.041 30 V CA 0.799 63.097 62.300 -0.002 0.000 1.040 30 V CB -1.326 30.496 31.823 -0.002 0.000 0.671 30 V HN 0.755 nan 8.190 nan 0.000 0.455 31 G N 0.000 108.798 108.800 -0.003 0.000 5.446 31 G HA2 0.000 3.847 3.960 -0.188 0.000 0.244 31 G HA3 0.000 3.847 3.960 -0.188 0.000 0.244 31 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925