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 1zmp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATCYCRTGRX XXXXXLSGVC EISGRLYRLC C 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.014 19.000 0.022 0.000 0.831 2 T N -0.310 114.218 114.554 -0.044 0.000 2.793 2 T HA -0.054 4.294 4.350 -0.003 0.000 0.228 2 T C 1.921 176.215 174.700 -0.676 0.000 1.086 2 T CA 3.807 65.843 62.100 -0.106 0.000 1.743 2 T CB -0.906 67.809 68.868 -0.254 0.000 1.187 2 T HN 1.826 nan 8.240 nan 0.000 0.404 3 C N -0.891 118.439 119.300 0.050 0.000 5.884 3 C HA -0.233 4.225 4.460 -0.003 0.000 0.328 3 C C 1.561 176.646 174.990 0.158 0.000 2.433 3 C CA 1.132 60.183 59.018 0.055 0.000 2.197 3 C CB -2.549 25.183 27.740 -0.013 0.000 3.235 3 C HN 0.704 nan 8.230 nan 0.000 0.260 4 Y N 1.042 121.334 120.300 -0.014 0.000 3.098 4 Y HA 0.400 4.949 4.550 -0.001 0.000 0.204 4 Y C 1.832 177.722 175.900 -0.015 0.000 0.896 4 Y CA -0.300 57.789 58.100 -0.018 0.000 1.051 4 Y CB -0.907 37.534 38.460 -0.032 0.000 1.077 4 Y HN 0.572 nan 8.280 nan 0.000 0.463 5 C N 4.506 123.838 119.300 0.054 0.000 2.227 5 C HA 0.413 4.871 4.460 -0.003 0.000 0.333 5 C C -0.005 174.976 174.990 -0.015 0.000 1.145 5 C CA -0.938 58.050 59.018 -0.050 0.000 1.643 5 C CB -1.685 25.928 27.740 -0.211 0.000 2.185 5 C HN 0.225 nan 8.230 nan 0.000 0.497 6 R N 2.254 122.804 120.500 0.083 0.000 2.346 6 R HA 0.300 4.638 4.340 -0.003 0.000 0.311 6 R C 1.061 177.477 176.300 0.193 0.000 0.983 6 R CA -0.275 55.886 56.100 0.101 0.000 0.880 6 R CB 1.227 31.574 30.300 0.079 0.000 1.100 6 R HN 0.607 nan 8.270 nan 0.000 0.453 7 T N 1.024 115.707 114.554 0.215 0.000 2.737 7 T HA -0.076 4.272 4.350 -0.003 0.000 0.265 7 T C 1.212 175.974 174.700 0.102 0.000 1.038 7 T CA 1.825 64.046 62.100 0.202 0.000 1.144 7 T CB 0.072 69.046 68.868 0.177 0.000 0.866 7 T HN 0.728 nan 8.240 nan 0.000 0.434 8 G N 0.375 109.223 108.800 0.080 0.000 2.630 8 G HA2 0.539 4.497 3.960 -0.003 0.000 0.223 8 G HA3 0.539 4.497 3.960 -0.003 0.000 0.223 8 G C -0.049 174.882 174.900 0.052 0.000 1.434 8 G CA -0.567 44.565 45.100 0.053 0.000 1.057 8 G HN 0.148 nan 8.290 nan 0.000 0.570 17 S N 1.919 117.644 115.700 0.041 0.000 2.511 17 S HA 0.810 5.278 4.470 -0.003 0.000 0.214 17 S C 0.646 175.259 174.600 0.022 0.000 0.997 17 S CA 0.357 58.577 58.200 0.034 0.000 0.908 17 S CB 0.739 63.967 63.200 0.047 0.000 0.803 17 S HN 1.192 nan 8.310 nan 0.000 0.504 18 G N 0.628 109.439 108.800 0.019 0.000 2.470 18 G HA2 0.270 4.229 3.960 -0.003 0.000 0.145 18 G HA3 0.270 4.229 3.960 -0.003 0.000 0.145 18 G C -1.845 173.062 174.900 0.011 0.000 1.223 18 G CA -0.408 44.698 45.100 0.011 0.000 1.058 18 G HN 0.156 nan 8.290 nan 0.000 0.469 19 V N -0.222 119.695 119.914 0.005 0.000 2.735 19 V HA 0.633 4.751 4.120 -0.003 0.000 0.310 19 V C -0.395 175.705 176.094 0.009 0.000 1.061 19 V CA -0.513 61.794 62.300 0.012 0.000 0.913 19 V CB 1.464 33.289 31.823 0.004 0.000 1.005 19 V HN 1.200 nan 8.190 nan 0.000 0.428 20 C N 3.958 123.283 119.300 0.042 0.000 2.382 20 C HA 0.719 5.177 4.460 -0.003 0.000 0.327 20 C C -0.238 174.822 174.990 0.117 0.000 1.250 20 C CA -0.291 58.756 59.018 0.049 0.000 1.707 20 C CB 0.607 28.378 27.740 0.051 0.000 2.272 20 C HN 1.051 nan 8.230 nan 0.000 0.506 21 E N 5.177 125.423 120.200 0.077 0.000 2.165 21 E HA 0.666 5.014 4.350 -0.003 0.000 0.266 21 E C -1.403 175.258 176.600 0.102 0.000 0.889 21 E CA -0.413 56.036 56.400 0.083 0.000 0.756 21 E CB 0.980 30.695 29.700 0.024 0.000 1.131 21 E HN 0.760 nan 8.360 nan 0.000 0.411 22 I N 3.260 123.938 120.570 0.179 0.000 2.478 22 I HA 0.152 4.320 4.170 -0.003 0.000 0.287 22 I C -0.144 176.050 176.117 0.129 0.000 1.042 22 I CA -0.796 60.587 61.300 0.138 0.000 1.067 22 I CB 2.076 40.156 38.000 0.133 0.000 1.233 22 I HN 0.571 nan 8.210 nan 0.000 0.431 23 S N 4.426 120.166 115.700 0.067 0.000 3.559 23 S HA -0.205 4.263 4.470 -0.003 0.000 0.369 23 S C 1.135 175.759 174.600 0.040 0.000 0.987 23 S CA 0.947 59.176 58.200 0.049 0.000 1.187 23 S CB -1.110 62.121 63.200 0.051 0.000 0.914 23 S HN 1.420 nan 8.310 nan 0.000 0.480 24 G N -0.255 108.559 108.800 0.023 0.000 2.143 24 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.249 24 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.249 24 G C -0.092 174.788 174.900 -0.033 0.000 0.981 24 G CA 0.485 45.583 45.100 -0.003 0.000 0.665 24 G HN 0.756 nan 8.290 nan 0.000 0.528 25 R N -1.048 119.427 120.500 -0.041 0.000 2.807 25 R HA 0.785 5.123 4.340 -0.003 0.000 0.276 25 R C -0.406 175.716 176.300 -0.296 0.000 0.979 25 R CA -0.890 55.099 56.100 -0.185 0.000 0.928 25 R CB 1.550 31.720 30.300 -0.218 0.000 1.191 25 R HN 0.142 nan 8.270 nan 0.000 0.471 26 L N 2.141 123.083 121.223 -0.469 0.000 2.346 26 L HA 0.582 4.920 4.340 -0.003 0.000 0.274 26 L C -1.180 175.314 176.870 -0.627 0.000 1.007 26 L CA -0.764 53.851 54.840 -0.375 0.000 0.818 26 L CB 1.186 43.134 42.059 -0.186 0.000 1.284 26 L HN 0.524 nan 8.230 nan 0.000 0.424 27 Y N 0.431 120.719 120.300 -0.021 0.000 2.581 27 Y HA 0.495 5.043 4.550 -0.002 0.000 0.345 27 Y C -0.174 175.714 175.900 -0.020 0.000 1.036 27 Y CA -1.080 57.010 58.100 -0.018 0.000 1.042 27 Y CB 1.693 40.138 38.460 -0.024 0.000 1.289 27 Y HN 0.374 nan 8.280 nan 0.000 0.471 28 R N 1.376 121.968 120.500 0.153 0.000 2.491 28 R HA 0.334 4.672 4.340 -0.003 0.000 0.283 28 R C -1.164 175.182 176.300 0.077 0.000 1.072 28 R CA -0.608 55.544 56.100 0.086 0.000 1.048 28 R CB 0.611 30.954 30.300 0.071 0.000 0.983 28 R HN 0.448 nan 8.270 nan 0.000 0.450 29 L N 2.885 124.134 121.223 0.042 0.000 2.275 29 L HA 0.219 4.557 4.340 -0.003 0.000 0.288 29 L C -0.127 176.776 176.870 0.055 0.000 1.046 29 L CA 0.115 54.960 54.840 0.008 0.000 0.805 29 L CB 1.379 43.422 42.059 -0.027 0.000 1.193 29 L HN 0.775 nan 8.230 nan 0.000 0.426 30 C N 1.863 121.232 119.300 0.115 0.000 3.123 30 C HA 0.243 4.701 4.460 -0.003 0.000 0.399 30 C C 0.895 176.064 174.990 0.298 0.000 1.320 30 C CA -0.025 59.100 59.018 0.178 0.000 1.949 30 C CB -1.110 26.723 27.740 0.154 0.000 2.692 30 C HN 1.095 nan 8.230 nan 0.000 0.623 31 C N 0.000 119.766 119.300 0.776 0.000 2.653 31 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 31 C CA 0.000 59.403 59.018 0.641 0.000 1.963 31 C CB 0.000 27.978 27.740 0.397 0.000 2.134 31 C HN 0.000 nan 8.230 nan 0.000 0.568