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 1w5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIC NELARIKKLL GER 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 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 1.513 121.113 119.600 0.001 0.000 2.200 2 M HA 0.283 4.763 4.480 0.000 0.000 0.265 2 M C 1.927 178.227 176.300 0.000 0.000 1.066 2 M CA 1.947 57.247 55.300 0.000 0.000 1.127 2 M CB -0.262 32.338 32.600 0.000 0.000 1.379 2 M HN 0.167 nan 8.290 nan 0.000 0.420 3 K N -0.096 120.304 120.400 -0.000 0.000 2.097 3 K HA -0.204 4.116 4.320 0.000 0.000 0.206 3 K C 2.073 178.673 176.600 0.000 0.000 1.049 3 K CA 2.011 58.297 56.287 -0.000 0.000 0.933 3 K CB -0.209 32.290 32.500 -0.001 0.000 0.717 3 K HN 0.603 nan 8.250 nan 0.000 0.442 4 Q N 1.013 120.814 119.800 0.001 0.000 2.124 4 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 4 Q C 2.094 178.096 176.000 0.002 0.000 0.977 4 Q CA 1.713 57.516 55.803 0.001 0.000 0.850 4 Q CB -0.656 28.083 28.738 0.002 0.000 0.901 4 Q HN 0.475 nan 8.270 nan 0.000 0.429 5 I N 0.240 120.811 120.570 0.002 0.000 2.202 5 I HA -0.232 3.938 4.170 0.000 0.000 0.242 5 I C 2.644 178.763 176.117 0.003 0.000 1.091 5 I CA 1.466 62.768 61.300 0.003 0.000 1.368 5 I CB -0.453 37.548 38.000 0.002 0.000 1.058 5 I HN 0.399 nan 8.210 nan 0.000 0.410 6 E N 0.430 120.631 120.200 0.001 0.000 2.085 6 E HA -0.246 4.104 4.350 0.000 0.000 0.194 6 E C 1.736 178.336 176.600 0.000 0.000 0.994 6 E CA 1.508 57.908 56.400 0.000 0.000 0.801 6 E CB -0.619 29.081 29.700 -0.001 0.000 0.743 6 E HN 0.543 nan 8.360 nan 0.000 0.453 7 D N -0.148 120.252 120.400 0.000 0.000 2.123 7 D HA -0.128 4.512 4.640 0.000 0.000 0.196 7 D C 1.987 178.289 176.300 0.003 0.000 0.992 7 D CA 1.499 55.499 54.000 0.001 0.000 0.833 7 D CB -0.309 40.492 40.800 0.001 0.000 0.954 7 D HN 0.100 nan 8.370 nan 0.000 0.455 8 K N 0.752 121.154 120.400 0.005 0.000 2.057 8 K HA -0.002 4.318 4.320 0.000 0.000 0.206 8 K C 2.146 178.751 176.600 0.009 0.000 1.050 8 K CA 0.698 56.989 56.287 0.007 0.000 0.935 8 K CB -0.582 31.922 32.500 0.007 0.000 0.715 8 K HN 0.125 nan 8.250 nan 0.000 0.439 9 L N 0.676 121.903 121.223 0.007 0.000 2.079 9 L HA -0.204 4.136 4.340 0.000 0.000 0.210 9 L C 2.583 179.458 176.870 0.009 0.000 1.081 9 L CA 1.878 56.723 54.840 0.008 0.000 0.752 9 L CB -0.671 41.391 42.059 0.005 0.000 0.896 9 L HN 0.330 nan 8.230 nan 0.000 0.433 10 E N 0.154 120.357 120.200 0.005 0.000 2.051 10 E HA -0.278 4.073 4.350 0.000 0.000 0.192 10 E C 2.007 178.613 176.600 0.009 0.000 0.991 10 E CA 1.502 57.903 56.400 0.002 0.000 0.799 10 E CB -0.173 29.525 29.700 -0.004 0.000 0.748 10 E HN 0.599 nan 8.360 nan 0.000 0.449 11 E N -0.404 119.804 120.200 0.012 0.000 2.058 11 E HA -0.187 4.163 4.350 0.000 0.000 0.194 11 E C 2.297 178.917 176.600 0.032 0.000 0.997 11 E CA 1.758 58.170 56.400 0.020 0.000 0.801 11 E CB -0.315 29.395 29.700 0.017 0.000 0.746 11 E HN 0.547 nan 8.360 nan 0.000 0.450 12 I N 0.732 121.319 120.570 0.029 0.000 2.286 12 I HA -0.287 3.883 4.170 0.000 0.000 0.248 12 I C 2.421 178.566 176.117 0.047 0.000 1.115 12 I CA 0.732 62.053 61.300 0.036 0.000 1.392 12 I CB -0.131 37.885 38.000 0.026 0.000 1.065 12 I HN 0.179 nan 8.210 nan 0.000 0.418 13 L N -0.091 121.154 121.223 0.038 0.000 2.046 13 L HA -0.242 4.098 4.340 0.000 0.000 0.208 13 L C 2.788 179.704 176.870 0.076 0.000 1.077 13 L CA 1.728 56.594 54.840 0.043 0.000 0.747 13 L CB -0.522 41.547 42.059 0.016 0.000 0.896 13 L HN 0.331 nan 8.230 nan 0.000 0.432 14 S N -0.054 115.687 115.700 0.069 0.000 2.355 14 S HA -0.208 4.263 4.470 0.000 0.000 0.222 14 S C 2.009 176.717 174.600 0.179 0.000 1.031 14 S CA 1.215 59.482 58.200 0.112 0.000 0.993 14 S CB -0.093 63.144 63.200 0.062 0.000 0.859 14 S HN 0.318 nan 8.310 nan 0.000 0.453 15 K N 0.375 120.852 120.400 0.129 0.000 2.147 15 K HA 0.033 4.353 4.320 0.000 0.000 0.205 15 K C 2.096 178.779 176.600 0.139 0.000 1.049 15 K CA 1.354 57.726 56.287 0.142 0.000 0.936 15 K CB -0.327 32.229 32.500 0.094 0.000 0.722 15 K HN 0.399 nan 8.250 nan 0.000 0.446 16 L N -0.473 120.821 121.223 0.119 0.000 2.072 16 L HA -0.156 4.184 4.340 0.000 0.000 0.205 16 L C 2.325 179.273 176.870 0.130 0.000 1.079 16 L CA 1.003 55.900 54.840 0.095 0.000 0.752 16 L CB -0.434 41.671 42.059 0.076 0.000 0.906 16 L HN 0.169 nan 8.230 nan 0.000 0.436 17 Y N 0.165 120.492 120.300 0.044 0.000 2.069 17 Y HA -0.454 4.096 4.550 -0.000 0.000 0.278 17 Y C 2.951 178.900 175.900 0.081 0.000 1.175 17 Y CA 2.208 60.339 58.100 0.051 0.000 1.134 17 Y CB -0.180 38.311 38.460 0.051 0.000 0.965 17 Y HN 0.252 nan 8.280 nan 0.000 0.498 18 H N 0.144 119.208 119.070 -0.010 0.000 2.352 18 H HA -0.196 4.361 4.556 0.001 0.000 0.299 18 H C 1.979 177.245 175.328 -0.104 0.000 1.097 18 H CA 2.440 58.427 56.048 -0.102 0.000 1.311 18 H CB -0.577 29.183 29.762 -0.004 0.000 1.377 18 H HN 0.488 nan 8.280 nan 0.000 0.504 19 I N -0.893 119.568 120.570 -0.181 0.000 2.226 19 I HA -0.322 3.848 4.170 0.000 0.000 0.245 19 I C 2.579 178.596 176.117 -0.166 0.000 1.100 19 I CA 0.980 62.153 61.300 -0.211 0.000 1.374 19 I CB -0.401 37.539 38.000 -0.100 0.000 1.057 19 I HN 0.363 nan 8.210 nan 0.000 0.413 20 C N 0.853 120.081 119.300 -0.120 0.000 2.413 20 C HA -0.148 4.312 4.460 0.000 0.000 0.276 20 C C 2.675 177.573 174.990 -0.153 0.000 1.248 20 C CA 0.921 59.875 59.018 -0.106 0.000 1.742 20 C CB -1.386 26.318 27.740 -0.060 0.000 2.017 20 C HN 0.552 nan 8.230 nan 0.000 0.481 21 N N 0.848 119.403 118.700 -0.241 0.000 2.084 21 N HA -0.111 4.629 4.740 0.000 0.000 0.190 21 N C 1.665 177.081 175.510 -0.157 0.000 1.030 21 N CA 1.198 54.113 53.050 -0.224 0.000 0.849 21 N CB -0.555 37.759 38.487 -0.288 0.000 1.012 21 N HN 0.626 nan 8.380 nan 0.000 0.423 22 E N 0.807 120.888 120.200 -0.197 0.000 2.150 22 E HA -0.063 4.287 4.350 0.000 0.000 0.193 22 E C 2.151 178.681 176.600 -0.116 0.000 0.985 22 E CA 0.444 56.744 56.400 -0.167 0.000 0.814 22 E CB -0.105 29.442 29.700 -0.255 0.000 0.752 22 E HN 0.385 nan 8.360 nan 0.000 0.466 23 L N 0.419 121.574 121.223 -0.114 0.000 2.109 23 L HA -0.079 4.262 4.340 0.000 0.000 0.207 23 L C 2.560 179.394 176.870 -0.061 0.000 1.086 23 L CA 0.796 55.590 54.840 -0.078 0.000 0.760 23 L CB -0.380 41.638 42.059 -0.069 0.000 0.910 23 L HN 0.062 nan 8.230 nan 0.000 0.437 24 A N -0.022 122.758 122.820 -0.067 0.000 1.898 24 A HA -0.206 4.115 4.320 0.000 0.000 0.216 24 A C 2.545 180.104 177.584 -0.043 0.000 1.181 24 A CA 1.722 53.729 52.037 -0.050 0.000 0.620 24 A CB -0.606 18.361 19.000 -0.055 0.000 0.819 24 A HN 0.266 nan 8.150 nan 0.000 0.442 25 R N -0.082 120.388 120.500 -0.050 0.000 2.120 25 R HA -0.032 4.308 4.340 0.000 0.000 0.234 25 R C 1.909 178.190 176.300 -0.032 0.000 1.123 25 R CA 1.657 57.734 56.100 -0.038 0.000 0.975 25 R CB -1.186 29.089 30.300 -0.041 0.000 0.866 25 R HN 0.689 nan 8.270 nan 0.000 0.446 26 I N 0.397 120.944 120.570 -0.038 0.000 2.193 26 I HA -0.117 4.053 4.170 0.000 0.000 0.240 26 I C 2.904 179.007 176.117 -0.025 0.000 1.084 26 I CA 1.807 63.089 61.300 -0.031 0.000 1.365 26 I CB -0.484 37.495 38.000 -0.035 0.000 1.064 26 I HN 0.295 nan 8.210 nan 0.000 0.410 27 K N 1.507 121.892 120.400 -0.026 0.000 2.127 27 K HA -0.296 4.025 4.320 0.000 0.000 0.208 27 K C 2.363 178.953 176.600 -0.016 0.000 1.047 27 K CA 2.304 58.579 56.287 -0.020 0.000 0.927 27 K CB -0.075 32.413 32.500 -0.020 0.000 0.716 27 K HN 0.294 nan 8.250 nan 0.000 0.450 28 K N 0.348 120.737 120.400 -0.017 0.000 2.076 28 K HA -0.049 4.271 4.320 0.000 0.000 0.204 28 K C 1.982 178.575 176.600 -0.012 0.000 1.051 28 K CA 1.122 57.401 56.287 -0.014 0.000 0.949 28 K CB -0.652 31.840 32.500 -0.014 0.000 0.726 28 K HN 0.011 nan 8.250 nan 0.000 0.443 29 L N 0.927 122.142 121.223 -0.013 0.000 2.127 29 L HA -0.015 4.325 4.340 0.000 0.000 0.211 29 L C 2.418 179.282 176.870 -0.010 0.000 1.089 29 L CA 1.271 56.104 54.840 -0.011 0.000 0.757 29 L CB -0.556 41.495 42.059 -0.013 0.000 0.899 29 L HN 0.318 nan 8.230 nan 0.000 0.434 30 L N -1.680 119.536 121.223 -0.011 0.000 2.209 30 L HA 0.010 4.350 4.340 0.000 0.000 0.207 30 L C 2.311 179.176 176.870 -0.008 0.000 1.094 30 L CA 0.929 55.764 54.840 -0.010 0.000 0.790 30 L CB -0.890 41.162 42.059 -0.011 0.000 0.932 30 L HN 0.363 nan 8.230 nan 0.000 0.447 31 G N -0.599 108.196 108.800 -0.008 0.000 2.650 31 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 31 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 31 G C 1.343 176.240 174.900 -0.006 0.000 1.136 31 G CA 0.083 45.179 45.100 -0.007 0.000 0.789 31 G HN 0.379 nan 8.290 nan 0.000 0.536 32 E N -0.033 120.164 120.200 -0.006 0.000 2.230 32 E HA 0.131 4.481 4.350 0.000 0.000 0.192 32 E C 2.174 178.771 176.600 -0.005 0.000 0.987 32 E CA 0.144 56.541 56.400 -0.005 0.000 0.841 32 E CB 0.049 29.746 29.700 -0.005 0.000 0.783 32 E HN 0.460 nan 8.360 nan 0.000 0.481 33 R N 0.000 120.497 120.500 -0.005 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535