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_A 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 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 1.379 120.979 119.600 0.000 0.000 2.175 2 M HA -0.054 4.429 4.480 0.006 0.000 0.264 2 M C 2.023 178.323 176.300 -0.000 0.000 1.063 2 M CA 1.619 56.919 55.300 -0.000 0.000 1.119 2 M CB -0.625 31.975 32.600 -0.000 0.000 1.377 2 M HN -0.046 nan 8.290 nan 0.000 0.415 3 K N 0.444 120.844 120.400 -0.001 0.000 2.057 3 K HA -0.146 4.178 4.320 0.006 0.000 0.206 3 K C 2.044 178.644 176.600 -0.001 0.000 1.050 3 K CA 1.371 57.657 56.287 -0.001 0.000 0.935 3 K CB -0.228 32.272 32.500 -0.002 0.000 0.715 3 K HN 0.309 nan 8.250 nan 0.000 0.439 4 Q N 0.015 119.815 119.800 -0.000 0.000 2.061 4 Q HA -0.164 4.180 4.340 0.006 0.000 0.204 4 Q C 1.975 177.976 176.000 0.001 0.000 0.984 4 Q CA 1.836 57.639 55.803 0.000 0.000 0.846 4 Q CB -0.073 28.666 28.738 0.001 0.000 0.902 4 Q HN 0.340 nan 8.270 nan 0.000 0.421 5 L N 0.044 121.268 121.223 0.001 0.000 2.027 5 L HA -0.167 4.176 4.340 0.006 0.000 0.206 5 L C 2.518 179.389 176.870 0.002 0.000 1.074 5 L CA 1.241 56.083 54.840 0.002 0.000 0.745 5 L CB -0.523 41.537 42.059 0.002 0.000 0.898 5 L HN 0.253 nan 8.230 nan 0.000 0.433 6 E N 0.850 121.050 120.200 0.001 0.000 2.058 6 E HA -0.245 4.109 4.350 0.006 0.000 0.194 6 E C 1.688 178.288 176.600 -0.000 0.000 0.997 6 E CA 1.766 58.166 56.400 -0.000 0.000 0.801 6 E CB -0.111 29.588 29.700 -0.001 0.000 0.746 6 E HN 0.332 nan 8.360 nan 0.000 0.450 7 D N 0.081 120.481 120.400 -0.001 0.000 2.123 7 D HA -0.140 4.503 4.640 0.006 0.000 0.196 7 D C 1.787 178.088 176.300 0.001 0.000 0.992 7 D CA 1.258 55.258 54.000 -0.001 0.000 0.833 7 D CB -0.150 40.649 40.800 -0.001 0.000 0.954 7 D HN 0.226 nan 8.370 nan 0.000 0.455 8 K N 0.051 120.453 120.400 0.003 0.000 2.103 8 K HA -0.024 4.299 4.320 0.006 0.000 0.204 8 K C 2.036 178.641 176.600 0.008 0.000 1.052 8 K CA 0.245 56.535 56.287 0.005 0.000 0.945 8 K CB -0.055 32.448 32.500 0.005 0.000 0.722 8 K HN -0.037 nan 8.250 nan 0.000 0.443 9 V N 2.369 122.287 119.914 0.007 0.000 2.453 9 V HA -0.214 3.909 4.120 0.006 0.000 0.247 9 V C 2.329 178.429 176.094 0.010 0.000 1.048 9 V CA 1.855 64.160 62.300 0.009 0.000 1.049 9 V CB -0.201 31.626 31.823 0.008 0.000 0.672 9 V HN 0.407 nan 8.190 nan 0.000 0.457 10 E N -0.015 120.188 120.200 0.005 0.000 2.058 10 E HA -0.343 4.011 4.350 0.006 0.000 0.194 10 E C 2.134 178.738 176.600 0.008 0.000 0.997 10 E CA 1.984 58.386 56.400 0.002 0.000 0.801 10 E CB -0.666 29.032 29.700 -0.004 0.000 0.746 10 E HN 0.765 nan 8.360 nan 0.000 0.450 11 E N 0.618 120.823 120.200 0.008 0.000 2.085 11 E HA -0.231 4.123 4.350 0.006 0.000 0.194 11 E C 2.193 178.809 176.600 0.025 0.000 0.994 11 E CA 1.479 57.887 56.400 0.013 0.000 0.801 11 E CB -0.150 29.555 29.700 0.010 0.000 0.743 11 E HN 0.285 nan 8.360 nan 0.000 0.453 12 S N -0.009 115.706 115.700 0.025 0.000 2.356 12 S HA -0.133 4.340 4.470 0.006 0.000 0.223 12 S C 2.055 176.683 174.600 0.047 0.000 1.032 12 S CA 1.207 59.427 58.200 0.033 0.000 1.005 12 S CB -0.263 62.952 63.200 0.025 0.000 0.867 12 S HN 0.320 nan 8.310 nan 0.000 0.449 13 L N 0.859 122.107 121.223 0.042 0.000 2.093 13 L HA -0.049 4.294 4.340 0.006 0.000 0.208 13 L C 2.760 179.683 176.870 0.089 0.000 1.085 13 L CA 1.187 56.062 54.840 0.059 0.000 0.755 13 L CB -0.623 41.459 42.059 0.038 0.000 0.904 13 L HN 0.282 nan 8.230 nan 0.000 0.435 14 S N -0.134 115.603 115.700 0.062 0.000 2.368 14 S HA -0.173 4.300 4.470 0.006 0.000 0.225 14 S C 1.952 176.646 174.600 0.157 0.000 1.030 14 S CA 1.317 59.564 58.200 0.079 0.000 0.999 14 S CB -0.108 63.108 63.200 0.027 0.000 0.844 14 S HN 0.374 nan 8.310 nan 0.000 0.459 15 K N 0.519 120.991 120.400 0.120 0.000 2.155 15 K HA 0.053 4.376 4.320 0.006 0.000 0.203 15 K C 1.986 178.680 176.600 0.156 0.000 1.052 15 K CA 0.698 57.072 56.287 0.144 0.000 0.948 15 K CB -0.231 32.322 32.500 0.088 0.000 0.728 15 K HN 0.141 nan 8.250 nan 0.000 0.448 16 V N 0.762 120.750 119.914 0.124 0.000 2.358 16 V HA -0.261 3.863 4.120 0.006 0.000 0.246 16 V C 2.015 178.172 176.094 0.106 0.000 1.047 16 V CA 1.603 63.958 62.300 0.091 0.000 1.035 16 V CB -0.444 31.424 31.823 0.075 0.000 0.658 16 V HN 0.285 nan 8.190 nan 0.000 0.452 17 Y N 0.722 121.047 120.300 0.041 0.000 2.145 17 Y HA -0.327 4.226 4.550 0.003 0.000 0.286 17 Y C 2.646 178.568 175.900 0.036 0.000 1.145 17 Y CA 2.460 60.581 58.100 0.035 0.000 1.148 17 Y CB -0.445 38.042 38.460 0.046 0.000 0.981 17 Y HN 0.489 nan 8.280 nan 0.000 0.507 18 H N -0.071 119.093 119.070 0.158 0.000 2.387 18 H HA -0.115 4.442 4.556 0.002 0.000 0.299 18 H C 1.896 177.198 175.328 -0.043 0.000 1.090 18 H CA 2.280 58.358 56.048 0.051 0.000 1.332 18 H CB -0.375 29.452 29.762 0.109 0.000 1.386 18 H HN 0.427 nan 8.280 nan 0.000 0.516 19 L N -0.031 121.115 121.223 -0.129 0.000 2.217 19 L HA -0.069 4.274 4.340 0.006 0.000 0.211 19 L C 2.212 178.968 176.870 -0.190 0.000 1.107 19 L CA 1.106 55.847 54.840 -0.164 0.000 0.783 19 L CB -0.308 41.730 42.059 -0.035 0.000 0.919 19 L HN 0.412 nan 8.230 nan 0.000 0.442 20 E N 0.389 120.476 120.200 -0.189 0.000 2.110 20 E HA -0.194 4.160 4.350 0.006 0.000 0.193 20 E C 1.729 178.185 176.600 -0.241 0.000 0.988 20 E CA 1.189 57.477 56.400 -0.188 0.000 0.804 20 E CB -0.167 29.419 29.700 -0.190 0.000 0.745 20 E HN 0.613 nan 8.360 nan 0.000 0.458 21 N N 0.429 118.919 118.700 -0.349 0.000 2.188 21 N HA -0.131 4.613 4.740 0.006 0.000 0.184 21 N C 1.741 177.102 175.510 -0.247 0.000 1.018 21 N CA 0.503 53.362 53.050 -0.319 0.000 0.858 21 N CB 0.122 38.384 38.487 -0.376 0.000 0.989 21 N HN 0.094 nan 8.380 nan 0.000 0.426 22 E N 0.788 120.810 120.200 -0.296 0.000 2.072 22 E HA -0.081 4.272 4.350 0.006 0.000 0.191 22 E C 2.206 178.728 176.600 -0.129 0.000 0.985 22 E CA 0.649 56.925 56.400 -0.206 0.000 0.801 22 E CB -0.197 29.373 29.700 -0.217 0.000 0.750 22 E HN 0.171 nan 8.360 nan 0.000 0.452 23 V N 1.559 121.397 119.914 -0.126 0.000 2.515 23 V HA -0.202 3.922 4.120 0.006 0.000 0.250 23 V C 2.400 178.447 176.094 -0.078 0.000 1.058 23 V CA 1.605 63.853 62.300 -0.086 0.000 1.064 23 V CB -0.713 31.065 31.823 -0.076 0.000 0.675 23 V HN 0.221 nan 8.190 nan 0.000 0.461 24 A N 0.055 122.818 122.820 -0.096 0.000 1.930 24 A HA -0.175 4.148 4.320 0.006 0.000 0.217 24 A C 2.394 179.939 177.584 -0.065 0.000 1.175 24 A CA 1.426 53.416 52.037 -0.079 0.000 0.627 24 A CB -0.387 18.557 19.000 -0.093 0.000 0.815 24 A HN 0.498 nan 8.150 nan 0.000 0.443 25 R N -0.499 119.958 120.500 -0.072 0.000 2.066 25 R HA -0.002 4.341 4.340 0.006 0.000 0.232 25 R C 2.059 178.335 176.300 -0.041 0.000 1.131 25 R CA 1.322 57.390 56.100 -0.053 0.000 0.955 25 R CB -0.658 29.610 30.300 -0.053 0.000 0.851 25 R HN 0.489 nan 8.270 nan 0.000 0.432 26 L N 1.112 122.308 121.223 -0.044 0.000 2.079 26 L HA -0.211 4.132 4.340 0.006 0.000 0.210 26 L C 2.426 179.279 176.870 -0.029 0.000 1.081 26 L CA 1.560 56.381 54.840 -0.033 0.000 0.752 26 L CB -0.379 41.660 42.059 -0.034 0.000 0.896 26 L HN 0.170 nan 8.230 nan 0.000 0.433 27 K N 0.144 120.524 120.400 -0.033 0.000 2.057 27 K HA -0.235 4.088 4.320 0.006 0.000 0.207 27 K C 2.160 178.745 176.600 -0.024 0.000 1.049 27 K CA 1.487 57.758 56.287 -0.028 0.000 0.931 27 K CB -0.104 32.378 32.500 -0.031 0.000 0.714 27 K HN 0.168 nan 8.250 nan 0.000 0.440 28 K N 1.465 121.850 120.400 -0.026 0.000 2.026 28 K HA -0.116 4.208 4.320 0.006 0.000 0.208 28 K C 1.968 178.557 176.600 -0.017 0.000 1.048 28 K CA 1.098 57.372 56.287 -0.021 0.000 0.929 28 K CB -0.102 32.384 32.500 -0.023 0.000 0.713 28 K HN 0.014 nan 8.250 nan 0.000 0.439 29 L N 0.503 121.715 121.223 -0.018 0.000 2.131 29 L HA -0.162 4.181 4.340 0.006 0.000 0.210 29 L C 2.119 178.981 176.870 -0.013 0.000 1.092 29 L CA 0.608 55.440 54.840 -0.014 0.000 0.759 29 L CB -0.290 41.760 42.059 -0.015 0.000 0.903 29 L HN 0.084 nan 8.230 nan 0.000 0.435 30 V N -0.886 119.019 119.914 -0.014 0.000 2.418 30 V HA 0.174 4.297 4.120 0.006 0.000 0.208 30 V C 1.145 177.232 176.094 -0.011 0.000 1.093 30 V CA 1.107 63.400 62.300 -0.012 0.000 1.139 30 V CB -0.401 31.414 31.823 -0.013 0.000 0.720 30 V HN 0.386 nan 8.190 nan 0.000 0.483 31 G N 0.000 108.793 108.800 -0.011 0.000 5.446 31 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 31 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 31 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925