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 1zax_1_U DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 T N -1.204 113.353 114.554 0.005 0.000 2.726 2 T HA 0.494 4.841 4.350 -0.004 0.000 0.294 2 T C 1.214 175.916 174.700 0.003 0.000 1.013 2 T CA -0.629 61.473 62.100 0.004 0.000 0.996 2 T CB 1.048 69.917 68.868 0.002 0.000 1.016 2 T HN 0.608 nan 8.240 nan 0.000 0.529 3 I N 0.363 120.934 120.570 0.001 0.000 2.179 3 I HA -0.142 4.025 4.170 -0.004 0.000 0.242 3 I C 2.220 178.337 176.117 -0.000 0.000 1.088 3 I CA 1.457 62.757 61.300 -0.001 0.000 1.357 3 I CB -0.434 37.563 38.000 -0.005 0.000 1.051 3 I HN 0.640 nan 8.210 nan 0.000 0.409 4 D N 0.697 121.097 120.400 -0.000 0.000 2.178 4 D HA -0.177 4.460 4.640 -0.004 0.000 0.201 4 D C 2.080 178.381 176.300 0.002 0.000 0.980 4 D CA 1.132 55.132 54.000 0.000 0.000 0.842 4 D CB -0.096 40.703 40.800 -0.000 0.000 0.948 4 D HN 0.415 nan 8.370 nan 0.000 0.472 5 E N -0.097 120.105 120.200 0.003 0.000 2.072 5 E HA -0.046 4.301 4.350 -0.004 0.000 0.190 5 E C 2.309 178.912 176.600 0.006 0.000 0.982 5 E CA 0.281 56.684 56.400 0.004 0.000 0.803 5 E CB 0.095 29.798 29.700 0.005 0.000 0.755 5 E HN 0.274 nan 8.360 nan 0.000 0.453 6 I N 0.985 121.559 120.570 0.007 0.000 2.163 6 I HA -0.294 3.874 4.170 -0.004 0.000 0.243 6 I C 2.295 178.417 176.117 0.008 0.000 1.085 6 I CA 1.150 62.455 61.300 0.009 0.000 1.347 6 I CB -0.251 37.755 38.000 0.010 0.000 1.044 6 I HN 0.143 nan 8.210 nan 0.000 0.408 7 I N 0.472 121.044 120.570 0.005 0.000 2.315 7 I HA -0.261 3.906 4.170 -0.004 0.000 0.248 7 I C 2.591 178.710 176.117 0.004 0.000 1.117 7 I CA 1.171 62.473 61.300 0.004 0.000 1.404 7 I CB -0.288 37.713 38.000 0.001 0.000 1.071 7 I HN 0.237 nan 8.210 nan 0.000 0.419 8 E N 1.650 121.853 120.200 0.004 0.000 2.077 8 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 8 E C 2.108 178.711 176.600 0.005 0.000 0.989 8 E CA 1.752 58.155 56.400 0.004 0.000 0.800 8 E CB -0.160 29.542 29.700 0.003 0.000 0.746 8 E HN 0.398 nan 8.360 nan 0.000 0.452 9 A N 0.485 123.309 122.820 0.006 0.000 1.902 9 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 9 A C 2.376 179.965 177.584 0.008 0.000 1.181 9 A CA 1.460 53.502 52.037 0.008 0.000 0.623 9 A CB -0.688 18.317 19.000 0.009 0.000 0.818 9 A HN 0.362 nan 8.150 nan 0.000 0.443 10 I N -0.315 120.260 120.570 0.009 0.000 2.286 10 I HA -0.251 3.916 4.170 -0.004 0.000 0.248 10 I C 2.318 178.439 176.117 0.007 0.000 1.115 10 I CA 1.472 62.778 61.300 0.010 0.000 1.392 10 I CB -0.396 37.610 38.000 0.010 0.000 1.065 10 I HN 0.420 nan 8.210 nan 0.000 0.418 11 E N 0.713 120.916 120.200 0.006 0.000 2.265 11 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 11 E C 1.874 178.477 176.600 0.005 0.000 0.996 11 E CA 0.826 57.229 56.400 0.005 0.000 0.832 11 E CB 0.029 29.731 29.700 0.004 0.000 0.756 11 E HN 0.471 nan 8.360 nan 0.000 0.491 12 K N 0.220 120.623 120.400 0.005 0.000 2.361 12 K HA 0.093 4.411 4.320 -0.004 0.000 0.196 12 K C 0.587 177.190 176.600 0.005 0.000 1.039 12 K CA -0.029 56.260 56.287 0.005 0.000 1.001 12 K CB 0.244 32.746 32.500 0.005 0.000 0.795 12 K HN 0.044 nan 8.250 nan 0.000 0.495 13 L N 2.092 123.318 121.223 0.006 0.000 2.483 13 L HA -0.015 4.323 4.340 -0.004 0.000 0.275 13 L C 1.124 177.997 176.870 0.005 0.000 1.220 13 L CA -0.140 54.703 54.840 0.006 0.000 0.833 13 L CB 0.170 42.234 42.059 0.008 0.000 1.102 13 L HN 0.224 nan 8.230 nan 0.000 0.490 14 T N -1.273 113.284 114.554 0.005 0.000 2.788 14 T HA 0.204 4.551 4.350 -0.004 0.000 0.280 14 T C 1.187 175.890 174.700 0.005 0.000 0.984 14 T CA -0.894 61.209 62.100 0.004 0.000 0.972 14 T CB 1.245 70.115 68.868 0.004 0.000 1.039 14 T HN 0.256 nan 8.240 nan 0.000 0.530 15 V N 1.279 121.195 119.914 0.004 0.000 2.427 15 V HA -0.145 3.972 4.120 -0.004 0.000 0.248 15 V C 3.039 179.136 176.094 0.005 0.000 1.051 15 V CA 2.213 64.516 62.300 0.005 0.000 1.048 15 V CB -1.220 30.606 31.823 0.004 0.000 0.666 15 V HN 1.008 nan 8.190 nan 0.000 0.456 16 S N -0.210 115.493 115.700 0.004 0.000 2.359 16 S HA -0.259 4.209 4.470 -0.004 0.000 0.224 16 S C 1.922 176.525 174.600 0.005 0.000 1.035 16 S CA 1.773 59.976 58.200 0.004 0.000 1.018 16 S CB -0.319 62.883 63.200 0.003 0.000 0.876 16 S HN 0.694 nan 8.310 nan 0.000 0.448 17 E N 0.559 120.762 120.200 0.005 0.000 2.110 17 E HA -0.115 4.233 4.350 -0.004 0.000 0.193 17 E C 2.087 178.693 176.600 0.008 0.000 0.988 17 E CA 0.795 57.199 56.400 0.006 0.000 0.804 17 E CB -0.233 29.470 29.700 0.006 0.000 0.745 17 E HN 0.263 nan 8.360 nan 0.000 0.458 18 L N 0.947 122.175 121.223 0.009 0.000 2.046 18 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 18 L C 2.193 179.070 176.870 0.012 0.000 1.077 18 L CA 2.011 56.857 54.840 0.011 0.000 0.747 18 L CB -0.549 41.516 42.059 0.009 0.000 0.896 18 L HN 0.033 nan 8.230 nan 0.000 0.432 19 A N -0.974 121.852 122.820 0.010 0.000 1.933 19 A HA -0.263 4.054 4.320 -0.004 0.000 0.218 19 A C 2.344 179.935 177.584 0.010 0.000 1.175 19 A CA 1.812 53.855 52.037 0.010 0.000 0.628 19 A CB -0.696 18.308 19.000 0.007 0.000 0.814 19 A HN 0.643 nan 8.150 nan 0.000 0.444 20 E N -0.349 119.856 120.200 0.009 0.000 2.107 20 E HA -0.121 4.226 4.350 -0.004 0.000 0.191 20 E C 1.964 178.571 176.600 0.011 0.000 0.982 20 E CA 0.740 57.145 56.400 0.008 0.000 0.809 20 E CB -0.173 29.531 29.700 0.005 0.000 0.756 20 E HN 0.583 nan 8.360 nan 0.000 0.459 21 L N 0.763 121.995 121.223 0.015 0.000 2.046 21 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 21 L C 2.359 179.248 176.870 0.031 0.000 1.077 21 L CA 1.217 56.071 54.840 0.023 0.000 0.747 21 L CB -0.290 41.784 42.059 0.025 0.000 0.896 21 L HN 0.137 nan 8.230 nan 0.000 0.432 22 V N 0.259 120.189 119.914 0.028 0.000 2.295 22 V HA -0.294 3.823 4.120 -0.004 0.000 0.246 22 V C 2.696 178.809 176.094 0.033 0.000 1.049 22 V CA 1.890 64.210 62.300 0.033 0.000 1.024 22 V CB -0.729 31.109 31.823 0.025 0.000 0.648 22 V HN 0.452 nan 8.190 nan 0.000 0.447 23 K N 0.675 121.088 120.400 0.021 0.000 2.063 23 K HA -0.233 4.084 4.320 -0.004 0.000 0.208 23 K C 2.160 178.766 176.600 0.011 0.000 1.048 23 K CA 1.864 58.159 56.287 0.014 0.000 0.928 23 K CB -0.229 32.276 32.500 0.008 0.000 0.713 23 K HN 0.449 nan 8.250 nan 0.000 0.442 24 K N 0.331 120.737 120.400 0.009 0.000 2.062 24 K HA -0.015 4.302 4.320 -0.004 0.000 0.205 24 K C 2.304 178.903 176.600 -0.002 0.000 1.051 24 K CA 0.943 57.226 56.287 -0.007 0.000 0.941 24 K CB -0.103 32.393 32.500 -0.008 0.000 0.719 24 K HN 0.087 nan 8.250 nan 0.000 0.440 25 L N 1.181 122.435 121.223 0.052 0.000 2.079 25 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 25 L C 2.151 179.115 176.870 0.155 0.000 1.081 25 L CA 1.393 56.319 54.840 0.144 0.000 0.752 25 L CB -0.323 41.838 42.059 0.169 0.000 0.896 25 L HN 0.264 nan 8.230 nan 0.000 0.433 26 E N -0.197 120.054 120.200 0.085 0.000 2.072 26 E HA -0.203 4.145 4.350 -0.004 0.000 0.191 26 E C 1.769 178.390 176.600 0.035 0.000 0.985 26 E CA 1.256 57.700 56.400 0.073 0.000 0.801 26 E CB -0.021 29.705 29.700 0.044 0.000 0.750 26 E HN 0.490 nan 8.360 nan 0.000 0.452 27 D N 0.747 121.141 120.400 -0.010 0.000 2.097 27 D HA -0.169 4.468 4.640 -0.004 0.000 0.195 27 D C 1.806 178.037 176.300 -0.114 0.000 0.989 27 D CA 1.033 55.005 54.000 -0.047 0.000 0.827 27 D CB -0.166 40.603 40.800 -0.051 0.000 0.966 27 D HN 0.052 nan 8.370 nan 0.000 0.456 28 K N -0.998 119.266 120.400 -0.226 0.000 2.283 28 K HA -0.093 4.225 4.320 -0.004 0.000 0.202 28 K C 0.892 177.089 176.600 -0.671 0.000 1.048 28 K CA 0.859 56.843 56.287 -0.505 0.000 0.948 28 K CB 0.221 32.267 32.500 -0.757 0.000 0.742 28 K HN 0.013 nan 8.250 nan 0.000 0.458 29 F N -1.326 118.624 119.950 -0.000 0.000 1.997 29 F HA 0.433 4.960 4.527 -0.000 0.000 0.217 29 F C 0.931 176.731 175.800 -0.000 0.000 1.228 29 F CA 0.249 58.249 58.000 -0.000 0.000 1.297 29 F CB 0.174 39.174 39.000 -0.000 0.000 1.821 29 F HN 0.033 nan 8.300 nan 0.000 0.270 30 G N 0.000 108.945 108.800 0.242 0.000 5.446 30 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 30 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 30 G CA 0.000 45.172 45.100 0.120 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925