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 1unw_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NEGARIKKLL GE 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 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 0.781 120.382 119.600 0.002 0.000 2.514 2 M HA -0.020 4.460 4.480 0.000 0.000 0.258 2 M C 1.685 177.987 176.300 0.003 0.000 1.119 2 M CA 1.374 56.675 55.300 0.002 0.000 1.111 2 M CB -0.017 32.585 32.600 0.002 0.000 1.390 2 M HN -0.015 nan 8.290 nan 0.000 0.475 3 K N -0.171 120.231 120.400 0.003 0.000 2.098 3 K HA -0.048 4.272 4.320 0.000 0.000 0.203 3 K C 1.825 178.427 176.600 0.004 0.000 1.051 3 K CA 0.870 57.160 56.287 0.004 0.000 0.957 3 K CB -0.698 31.804 32.500 0.004 0.000 0.738 3 K HN 0.070 nan 8.250 nan 0.000 0.447 4 Q N 0.770 120.572 119.800 0.003 0.000 2.234 4 Q HA -0.077 4.264 4.340 0.000 0.000 0.206 4 Q C 1.928 177.931 176.000 0.004 0.000 0.980 4 Q CA 1.428 57.233 55.803 0.003 0.000 0.869 4 Q CB -0.063 28.676 28.738 0.003 0.000 0.912 4 Q HN 0.537 nan 8.270 nan 0.000 0.436 5 I N -0.139 120.433 120.570 0.003 0.000 2.235 5 I HA -0.210 3.960 4.170 0.000 0.000 0.241 5 I C 2.403 178.523 176.117 0.005 0.000 1.085 5 I CA 0.895 62.197 61.300 0.003 0.000 1.378 5 I CB -0.316 37.686 38.000 0.002 0.000 1.076 5 I HN 0.213 nan 8.210 nan 0.000 0.415 6 E N 1.123 121.326 120.200 0.005 0.000 2.130 6 E HA -0.282 4.068 4.350 0.000 0.000 0.196 6 E C 1.577 178.182 176.600 0.010 0.000 0.998 6 E CA 1.696 58.101 56.400 0.007 0.000 0.806 6 E CB 0.091 29.796 29.700 0.008 0.000 0.738 6 E HN 0.407 nan 8.360 nan 0.000 0.459 7 D N 0.334 120.739 120.400 0.008 0.000 2.117 7 D HA -0.158 4.482 4.640 0.000 0.000 0.197 7 D C 1.835 178.141 176.300 0.010 0.000 0.987 7 D CA 0.876 54.882 54.000 0.010 0.000 0.829 7 D CB -0.101 40.703 40.800 0.007 0.000 0.961 7 D HN 0.077 nan 8.370 nan 0.000 0.460 8 K N 0.548 120.953 120.400 0.008 0.000 2.057 8 K HA -0.041 4.279 4.320 0.000 0.000 0.207 8 K C 2.407 179.012 176.600 0.009 0.000 1.049 8 K CA 0.376 56.667 56.287 0.007 0.000 0.931 8 K CB -0.618 31.885 32.500 0.005 0.000 0.714 8 K HN 0.265 nan 8.250 nan 0.000 0.440 9 L N 0.626 121.853 121.223 0.008 0.000 2.083 9 L HA -0.185 4.155 4.340 0.000 0.000 0.209 9 L C 2.434 179.312 176.870 0.014 0.000 1.083 9 L CA 1.174 56.018 54.840 0.007 0.000 0.752 9 L CB -0.368 41.694 42.059 0.005 0.000 0.899 9 L HN 0.145 nan 8.230 nan 0.000 0.433 10 E N 0.296 120.509 120.200 0.021 0.000 2.150 10 E HA -0.246 4.104 4.350 0.000 0.000 0.193 10 E C 2.044 178.668 176.600 0.041 0.000 0.985 10 E CA 1.064 57.485 56.400 0.035 0.000 0.814 10 E CB 0.086 29.805 29.700 0.031 0.000 0.752 10 E HN 0.395 nan 8.360 nan 0.000 0.466 11 E N -0.133 120.084 120.200 0.029 0.000 2.072 11 E HA -0.162 4.188 4.350 0.000 0.000 0.191 11 E C 2.009 178.627 176.600 0.029 0.000 0.985 11 E CA 1.076 57.493 56.400 0.028 0.000 0.801 11 E CB -0.113 29.597 29.700 0.017 0.000 0.750 11 E HN 0.314 nan 8.360 nan 0.000 0.452 12 I N 1.136 121.717 120.570 0.019 0.000 2.163 12 I HA -0.313 3.857 4.170 0.000 0.000 0.243 12 I C 2.574 178.693 176.117 0.003 0.000 1.085 12 I CA 0.970 62.275 61.300 0.009 0.000 1.347 12 I CB -0.223 37.776 38.000 -0.002 0.000 1.044 12 I HN 0.263 nan 8.210 nan 0.000 0.408 13 L N -0.061 121.165 121.223 0.005 0.000 2.046 13 L HA -0.229 4.111 4.340 0.000 0.000 0.208 13 L C 2.683 179.586 176.870 0.055 0.000 1.077 13 L CA 1.461 56.284 54.840 -0.028 0.000 0.747 13 L CB -0.259 41.809 42.059 0.016 0.000 0.896 13 L HN 0.258 nan 8.230 nan 0.000 0.432 14 S N -0.497 115.290 115.700 0.145 0.000 2.368 14 S HA -0.156 4.314 4.470 0.000 0.000 0.225 14 S C 1.862 176.571 174.600 0.182 0.000 1.030 14 S CA 0.974 59.303 58.200 0.216 0.000 0.999 14 S CB -0.081 63.190 63.200 0.120 0.000 0.844 14 S HN 0.328 nan 8.310 nan 0.000 0.459 15 K N 1.324 121.787 120.400 0.104 0.000 2.063 15 K HA 0.009 4.329 4.320 0.000 0.000 0.208 15 K C 2.032 178.702 176.600 0.116 0.000 1.048 15 K CA 0.921 57.273 56.287 0.108 0.000 0.928 15 K CB -0.737 31.799 32.500 0.061 0.000 0.713 15 K HN 0.371 nan 8.250 nan 0.000 0.442 16 L N -0.304 120.938 121.223 0.031 0.000 2.083 16 L HA -0.189 4.151 4.340 0.000 0.000 0.209 16 L C 2.400 179.251 176.870 -0.031 0.000 1.083 16 L CA 1.147 55.959 54.840 -0.047 0.000 0.752 16 L CB -0.521 41.450 42.059 -0.147 0.000 0.899 16 L HN 0.083 nan 8.230 nan 0.000 0.433 17 Y N -1.119 119.211 120.300 0.049 0.000 2.181 17 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 17 Y C 2.799 178.738 175.900 0.064 0.000 1.146 17 Y CA 1.758 59.886 58.100 0.046 0.000 1.164 17 Y CB -0.648 37.840 38.460 0.046 0.000 0.982 17 Y HN 0.211 nan 8.280 nan 0.000 0.515 18 H N -0.148 119.018 119.070 0.159 0.000 2.389 18 H HA -0.109 4.447 4.556 0.000 0.000 0.299 18 H C 1.980 177.342 175.328 0.057 0.000 1.081 18 H CA 1.884 57.985 56.048 0.089 0.000 1.345 18 H CB -0.430 29.370 29.762 0.062 0.000 1.393 18 H HN 0.290 nan 8.280 nan 0.000 0.520 19 I N 0.137 120.688 120.570 -0.031 0.000 2.286 19 I HA -0.223 3.947 4.170 0.000 0.000 0.248 19 I C 2.475 178.538 176.117 -0.089 0.000 1.115 19 I CA 1.544 62.789 61.300 -0.091 0.000 1.392 19 I CB -0.294 37.696 38.000 -0.017 0.000 1.065 19 I HN 0.406 nan 8.210 nan 0.000 0.418 20 E N 0.861 121.041 120.200 -0.034 0.000 2.077 20 E HA -0.216 4.134 4.350 0.000 0.000 0.193 20 E C 1.905 178.492 176.600 -0.022 0.000 0.989 20 E CA 1.118 57.511 56.400 -0.011 0.000 0.800 20 E CB 0.064 29.790 29.700 0.043 0.000 0.746 20 E HN 0.445 nan 8.360 nan 0.000 0.452 21 N N 0.779 119.460 118.700 -0.032 0.000 2.166 21 N HA -0.151 4.589 4.740 0.000 0.000 0.186 21 N C 1.475 176.923 175.510 -0.104 0.000 1.019 21 N CA 0.908 53.928 53.050 -0.049 0.000 0.856 21 N CB -0.144 38.324 38.487 -0.032 0.000 0.993 21 N HN 0.284 nan 8.380 nan 0.000 0.426 22 E N -0.044 120.039 120.200 -0.196 0.000 2.110 22 E HA -0.094 4.256 4.350 0.000 0.000 0.193 22 E C 1.931 178.479 176.600 -0.087 0.000 0.988 22 E CA 1.071 57.369 56.400 -0.169 0.000 0.804 22 E CB -0.194 29.375 29.700 -0.218 0.000 0.745 22 E HN 0.401 nan 8.360 nan 0.000 0.458 23 G N 0.785 109.544 108.800 -0.069 0.000 2.448 23 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 23 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 23 G C 1.623 176.506 174.900 -0.028 0.000 1.135 23 G CA 0.619 45.695 45.100 -0.041 0.000 0.784 23 G HN 0.317 nan 8.290 nan 0.000 0.543 24 A N 1.219 124.023 122.820 -0.027 0.000 1.858 24 A HA -0.021 4.299 4.320 0.000 0.000 0.216 24 A C 2.424 179.999 177.584 -0.016 0.000 1.190 24 A CA 1.670 53.698 52.037 -0.015 0.000 0.617 24 A CB -0.420 18.574 19.000 -0.010 0.000 0.827 24 A HN 0.334 nan 8.150 nan 0.000 0.443 25 R N -0.471 120.016 120.500 -0.022 0.000 2.083 25 R HA -0.073 4.267 4.340 0.000 0.000 0.237 25 R C 2.044 178.335 176.300 -0.015 0.000 1.137 25 R CA 1.675 57.765 56.100 -0.017 0.000 0.951 25 R CB -0.582 29.707 30.300 -0.019 0.000 0.851 25 R HN 0.588 nan 8.270 nan 0.000 0.434 26 I N 1.077 121.635 120.570 -0.020 0.000 2.194 26 I HA -0.364 3.806 4.170 0.000 0.000 0.246 26 I C 2.243 178.353 176.117 -0.011 0.000 1.093 26 I CA 1.581 62.871 61.300 -0.015 0.000 1.355 26 I CB -0.314 37.675 38.000 -0.019 0.000 1.046 26 I HN 0.201 nan 8.210 nan 0.000 0.413 27 K N 0.768 121.161 120.400 -0.011 0.000 2.001 27 K HA -0.168 4.152 4.320 0.000 0.000 0.208 27 K C 2.186 178.783 176.600 -0.006 0.000 1.048 27 K CA 1.324 57.606 56.287 -0.008 0.000 0.932 27 K CB -0.121 32.375 32.500 -0.007 0.000 0.715 27 K HN 0.246 nan 8.250 nan 0.000 0.437 28 K N 1.026 121.422 120.400 -0.005 0.000 2.001 28 K HA -0.137 4.183 4.320 0.000 0.000 0.214 28 K C 2.136 178.735 176.600 -0.003 0.000 1.050 28 K CA 1.412 57.697 56.287 -0.004 0.000 0.934 28 K CB -0.348 32.150 32.500 -0.003 0.000 0.718 28 K HN 0.082 nan 8.250 nan 0.000 0.443 29 L N 0.702 121.923 121.223 -0.004 0.000 2.197 29 L HA -0.254 4.086 4.340 0.000 0.000 0.215 29 L C 2.365 179.234 176.870 -0.003 0.000 1.095 29 L CA 0.784 55.622 54.840 -0.003 0.000 0.764 29 L CB -0.345 41.712 42.059 -0.004 0.000 0.897 29 L HN 0.224 nan 8.230 nan 0.000 0.436 30 L N -1.328 119.893 121.223 -0.004 0.000 2.296 30 L HA 0.194 4.534 4.340 0.000 0.000 0.193 30 L C 1.982 178.850 176.870 -0.003 0.000 1.123 30 L CA 1.837 56.675 54.840 -0.003 0.000 0.805 30 L CB -0.737 41.320 42.059 -0.004 0.000 1.004 30 L HN 0.024 nan 8.230 nan 0.000 0.478 31 G N -1.506 107.293 108.800 -0.003 0.000 2.680 31 G HA2 0.493 4.453 3.960 0.000 0.000 0.224 31 G HA3 0.493 4.453 3.960 0.000 0.000 0.224 31 G C -0.141 174.758 174.900 -0.002 0.000 1.454 31 G CA 0.964 46.063 45.100 -0.002 0.000 0.900 31 G HN 0.600 nan 8.290 nan 0.000 0.570 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000