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 3e7k_1_C DATA FIRST_RESID 3 DATA SEQUENCE GSRVTFERVE QMSIQIKEVG DRVNYIKRSL QSLDSQIGHL QDLSALTVDT DATA SEQUENCE LKT 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.924 174.900 0.040 0.000 0.946 3 G CA 0.000 45.116 45.100 0.026 0.000 0.502 4 S N 0.204 115.927 115.700 0.038 0.000 2.383 4 S HA -0.118 4.352 4.470 0.000 0.000 0.227 4 S C 2.387 177.047 174.600 0.100 0.000 1.026 4 S CA 1.481 59.715 58.200 0.057 0.000 0.981 4 S CB -0.068 63.150 63.200 0.031 0.000 0.818 4 S HN 0.643 nan 8.310 nan 0.000 0.472 5 R N 1.512 122.059 120.500 0.078 0.000 2.066 5 R HA 0.059 4.399 4.340 0.000 0.000 0.232 5 R C 2.124 178.534 176.300 0.183 0.000 1.131 5 R CA 1.435 57.608 56.100 0.123 0.000 0.955 5 R CB -1.151 29.184 30.300 0.059 0.000 0.851 5 R HN 0.258 nan 8.270 nan 0.000 0.432 6 V N 0.231 120.209 119.914 0.107 0.000 2.427 6 V HA -0.181 3.939 4.120 0.000 0.000 0.248 6 V C 1.445 177.582 176.094 0.072 0.000 1.051 6 V CA 2.541 64.891 62.300 0.083 0.000 1.048 6 V CB -0.457 31.395 31.823 0.047 0.000 0.666 6 V HN 0.553 nan 8.190 nan 0.000 0.456 7 T N 0.579 115.181 114.554 0.080 0.000 2.746 7 T HA -0.204 4.147 4.350 0.000 0.000 0.267 7 T C 1.570 176.314 174.700 0.073 0.000 1.039 7 T CA 2.082 64.219 62.100 0.062 0.000 1.142 7 T CB -0.507 68.399 68.868 0.063 0.000 0.866 7 T HN 0.691 nan 8.240 nan 0.000 0.444 8 F N 2.091 122.042 119.950 0.001 0.000 2.161 8 F HA -0.132 4.395 4.527 0.000 0.000 0.300 8 F C 2.168 177.969 175.800 0.001 0.000 1.089 8 F CA 1.447 59.448 58.000 0.001 0.000 1.282 8 F CB -0.234 38.766 39.000 0.001 0.000 1.010 8 F HN 0.175 nan 8.300 nan 0.000 0.485 9 E N 0.043 120.147 120.200 -0.161 0.000 2.107 9 E HA -0.150 4.200 4.350 0.000 0.000 0.191 9 E C 2.291 178.750 176.600 -0.235 0.000 0.982 9 E CA 0.996 57.226 56.400 -0.283 0.000 0.809 9 E CB -0.103 29.585 29.700 -0.020 0.000 0.756 9 E HN 0.480 nan 8.360 nan 0.000 0.459 10 R N 0.298 120.721 120.500 -0.129 0.000 2.073 10 R HA -0.056 4.285 4.340 0.000 0.000 0.229 10 R C 2.410 178.640 176.300 -0.117 0.000 1.120 10 R CA 0.943 56.987 56.100 -0.093 0.000 0.967 10 R CB -0.236 30.037 30.300 -0.045 0.000 0.862 10 R HN 0.056 nan 8.270 nan 0.000 0.436 11 V N 1.287 121.119 119.914 -0.137 0.000 2.358 11 V HA -0.229 3.891 4.120 0.000 0.000 0.246 11 V C 2.290 178.280 176.094 -0.173 0.000 1.047 11 V CA 1.853 64.079 62.300 -0.123 0.000 1.035 11 V CB -0.483 31.294 31.823 -0.076 0.000 0.658 11 V HN 0.368 nan 8.190 nan 0.000 0.452 12 E N -0.256 119.750 120.200 -0.323 0.000 2.058 12 E HA -0.274 4.076 4.350 0.000 0.000 0.194 12 E C 2.352 178.839 176.600 -0.188 0.000 0.997 12 E CA 1.399 57.607 56.400 -0.320 0.000 0.801 12 E CB -0.037 29.321 29.700 -0.570 0.000 0.746 12 E HN 0.513 nan 8.360 nan 0.000 0.450 13 Q N -0.208 119.489 119.800 -0.171 0.000 2.119 13 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 13 Q C 2.223 178.177 176.000 -0.076 0.000 0.972 13 Q CA 1.330 57.071 55.803 -0.104 0.000 0.847 13 Q CB -0.223 28.463 28.738 -0.087 0.000 0.903 13 Q HN 0.480 nan 8.270 nan 0.000 0.433 14 M N 0.423 119.977 119.600 -0.076 0.000 2.108 14 M HA -0.172 4.308 4.480 0.000 0.000 0.261 14 M C 2.358 178.631 176.300 -0.045 0.000 1.066 14 M CA 1.889 57.158 55.300 -0.052 0.000 1.107 14 M CB -0.486 32.087 32.600 -0.046 0.000 1.356 14 M HN 0.197 nan 8.290 nan 0.000 0.406 15 S N 0.643 116.310 115.700 -0.056 0.000 2.399 15 S HA -0.098 4.372 4.470 0.000 0.000 0.231 15 S C 1.715 176.296 174.600 -0.032 0.000 1.022 15 S CA 0.988 59.164 58.200 -0.040 0.000 0.983 15 S CB -0.898 62.277 63.200 -0.041 0.000 0.803 15 S HN 0.473 nan 8.310 nan 0.000 0.480 16 I N 1.703 122.249 120.570 -0.040 0.000 2.252 16 I HA -0.194 3.976 4.170 0.000 0.000 0.245 16 I C 3.011 179.115 176.117 -0.021 0.000 1.102 16 I CA 1.462 62.745 61.300 -0.028 0.000 1.385 16 I CB -0.489 37.490 38.000 -0.034 0.000 1.064 16 I HN 0.375 nan 8.210 nan 0.000 0.414 17 Q N 0.692 120.477 119.800 -0.025 0.000 2.079 17 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 17 Q C 2.392 178.385 176.000 -0.012 0.000 0.974 17 Q CA 1.403 57.195 55.803 -0.018 0.000 0.840 17 Q CB -0.126 28.600 28.738 -0.021 0.000 0.898 17 Q HN 0.504 nan 8.270 nan 0.000 0.430 18 I N 1.172 121.734 120.570 -0.013 0.000 2.145 18 I HA -0.370 3.800 4.170 0.000 0.000 0.244 18 I C 2.477 178.594 176.117 0.000 0.000 1.075 18 I CA 1.521 62.817 61.300 -0.007 0.000 1.332 18 I CB -0.291 37.704 38.000 -0.009 0.000 1.033 18 I HN 0.136 nan 8.210 nan 0.000 0.410 19 K N 1.476 121.876 120.400 -0.000 0.000 2.044 19 K HA -0.241 4.079 4.320 0.000 0.000 0.210 19 K C 1.861 178.470 176.600 0.016 0.000 1.049 19 K CA 1.875 58.167 56.287 0.008 0.000 0.927 19 K CB -0.221 32.282 32.500 0.005 0.000 0.713 19 K HN 0.363 nan 8.250 nan 0.000 0.443 20 E N -0.269 119.936 120.200 0.009 0.000 2.160 20 E HA -0.160 4.191 4.350 0.000 0.000 0.195 20 E C 1.963 178.572 176.600 0.015 0.000 0.991 20 E CA 1.334 57.739 56.400 0.009 0.000 0.810 20 E CB -0.016 29.681 29.700 -0.005 0.000 0.742 20 E HN 0.120 nan 8.360 nan 0.000 0.466 21 V N 0.688 120.610 119.914 0.012 0.000 2.379 21 V HA -0.141 3.979 4.120 0.000 0.000 0.245 21 V C 2.318 178.429 176.094 0.029 0.000 1.044 21 V CA 1.912 64.221 62.300 0.015 0.000 1.036 21 V CB -0.755 31.072 31.823 0.007 0.000 0.664 21 V HN 0.407 nan 8.190 nan 0.000 0.453 22 G N -0.324 108.493 108.800 0.028 0.000 2.421 22 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 22 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 22 G C 1.257 176.192 174.900 0.058 0.000 1.171 22 G CA 1.066 46.185 45.100 0.033 0.000 0.775 22 G HN 0.483 nan 8.290 nan 0.000 0.543 23 D N 0.451 120.897 120.400 0.077 0.000 2.097 23 D HA -0.053 4.587 4.640 0.000 0.000 0.195 23 D C 2.717 179.159 176.300 0.237 0.000 0.989 23 D CA 0.645 54.736 54.000 0.151 0.000 0.827 23 D CB -0.233 40.661 40.800 0.156 0.000 0.966 23 D HN 0.255 nan 8.370 nan 0.000 0.456 24 R N 0.401 120.983 120.500 0.137 0.000 2.096 24 R HA -0.061 4.279 4.340 0.000 0.000 0.235 24 R C 2.433 178.817 176.300 0.140 0.000 1.127 24 R CA 0.527 56.704 56.100 0.128 0.000 0.968 24 R CB -0.424 29.897 30.300 0.035 0.000 0.861 24 R HN 0.083 nan 8.270 nan 0.000 0.440 25 V N 1.933 121.901 119.914 0.089 0.000 2.252 25 V HA -0.324 3.796 4.120 0.000 0.000 0.249 25 V C 1.620 177.752 176.094 0.063 0.000 1.056 25 V CA 2.205 64.543 62.300 0.063 0.000 1.022 25 V CB -0.686 31.159 31.823 0.037 0.000 0.641 25 V HN 0.445 nan 8.190 nan 0.000 0.445 26 N N -1.365 117.369 118.700 0.057 0.000 2.223 26 N HA -0.195 4.545 4.740 0.000 0.000 0.185 26 N C 1.856 177.330 175.510 -0.059 0.000 1.016 26 N CA 1.371 54.414 53.050 -0.012 0.000 0.863 26 N CB -0.272 38.182 38.487 -0.054 0.000 0.983 26 N HN 0.507 nan 8.380 nan 0.000 0.429 27 Y N 1.155 121.454 120.300 -0.002 0.000 2.145 27 Y HA -0.108 4.442 4.550 0.000 0.000 0.286 27 Y C 2.086 177.986 175.900 -0.001 0.000 1.145 27 Y CA 0.979 59.079 58.100 -0.001 0.000 1.148 27 Y CB -0.207 38.253 38.460 -0.001 0.000 0.981 27 Y HN 0.050 nan 8.280 nan 0.000 0.507 28 I N -0.075 120.588 120.570 0.156 0.000 2.286 28 I HA -0.318 3.853 4.170 0.000 0.000 0.248 28 I C 2.547 178.690 176.117 0.043 0.000 1.115 28 I CA 1.404 62.756 61.300 0.085 0.000 1.392 28 I CB -0.362 37.675 38.000 0.062 0.000 1.065 28 I HN 0.138 nan 8.210 nan 0.000 0.418 29 K N 0.930 121.344 120.400 0.024 0.000 2.032 29 K HA -0.216 4.104 4.320 0.000 0.000 0.209 29 K C 2.379 178.971 176.600 -0.014 0.000 1.048 29 K CA 1.359 57.646 56.287 -0.001 0.000 0.927 29 K CB -0.004 32.487 32.500 -0.014 0.000 0.712 29 K HN 0.116 nan 8.250 nan 0.000 0.441 30 R N 0.567 121.046 120.500 -0.035 0.000 2.091 30 R HA -0.071 4.269 4.340 0.000 0.000 0.238 30 R C 2.442 178.738 176.300 -0.007 0.000 1.136 30 R CA 1.436 57.510 56.100 -0.043 0.000 0.959 30 R CB -0.881 29.361 30.300 -0.098 0.000 0.856 30 R HN 0.229 nan 8.270 nan 0.000 0.437 31 S N 1.409 117.120 115.700 0.019 0.000 2.368 31 S HA -0.073 4.397 4.470 0.000 0.000 0.225 31 S C 2.133 176.744 174.600 0.017 0.000 1.030 31 S CA 0.967 59.185 58.200 0.030 0.000 0.999 31 S CB -0.211 63.017 63.200 0.048 0.000 0.844 31 S HN 0.199 nan 8.310 nan 0.000 0.459 32 L N 1.329 122.560 121.223 0.012 0.000 2.046 32 L HA -0.181 4.159 4.340 0.000 0.000 0.208 32 L C 2.763 179.631 176.870 -0.003 0.000 1.077 32 L CA 1.264 56.106 54.840 0.005 0.000 0.747 32 L CB -0.552 41.509 42.059 0.003 0.000 0.896 32 L HN 0.349 nan 8.230 nan 0.000 0.432 33 Q N -0.574 119.222 119.800 -0.007 0.000 2.084 33 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 33 Q C 2.381 178.375 176.000 -0.010 0.000 0.978 33 Q CA 1.910 57.705 55.803 -0.013 0.000 0.844 33 Q CB -0.156 28.570 28.738 -0.019 0.000 0.898 33 Q HN 0.499 nan 8.270 nan 0.000 0.426 34 S N 1.159 116.858 115.700 -0.001 0.000 2.383 34 S HA -0.123 4.348 4.470 0.000 0.000 0.227 34 S C 1.855 176.460 174.600 0.009 0.000 1.026 34 S CA 0.791 58.996 58.200 0.008 0.000 0.981 34 S CB -0.231 62.980 63.200 0.018 0.000 0.818 34 S HN 0.227 nan 8.310 nan 0.000 0.472 35 L N 2.755 123.983 121.223 0.008 0.000 2.017 35 L HA -0.098 4.242 4.340 0.000 0.000 0.208 35 L C 1.947 178.815 176.870 -0.005 0.000 1.073 35 L CA 2.072 56.916 54.840 0.008 0.000 0.745 35 L CB -0.946 41.118 42.059 0.008 0.000 0.894 35 L HN 0.184 nan 8.230 nan 0.000 0.432 36 D N -1.266 119.126 120.400 -0.014 0.000 2.133 36 D HA -0.256 4.384 4.640 0.000 0.000 0.195 36 D C 2.287 178.554 176.300 -0.055 0.000 0.997 36 D CA 1.595 55.578 54.000 -0.029 0.000 0.840 36 D CB -0.166 40.617 40.800 -0.028 0.000 0.947 36 D HN 0.460 nan 8.370 nan 0.000 0.452 37 S N -1.027 114.639 115.700 -0.057 0.000 2.406 37 S HA -0.189 4.282 4.470 0.000 0.000 0.228 37 S C 1.953 176.470 174.600 -0.139 0.000 1.020 37 S CA 1.429 59.559 58.200 -0.117 0.000 0.965 37 S CB -0.481 62.679 63.200 -0.067 0.000 0.798 37 S HN 0.497 nan 8.310 nan 0.000 0.488 38 Q N 0.198 119.992 119.800 -0.010 0.000 2.172 38 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 38 Q C 2.002 178.021 176.000 0.032 0.000 0.964 38 Q CA 1.406 57.252 55.803 0.072 0.000 0.855 38 Q CB -0.280 28.502 28.738 0.074 0.000 0.918 38 Q HN 0.690 nan 8.270 nan 0.000 0.444 39 I N 0.901 121.466 120.570 -0.009 0.000 2.394 39 I HA -0.147 4.023 4.170 0.000 0.000 0.251 39 I C 2.318 178.412 176.117 -0.038 0.000 1.136 39 I CA 0.990 62.284 61.300 -0.011 0.000 1.425 39 I CB -0.503 37.489 38.000 -0.013 0.000 1.079 39 I HN 0.394 nan 8.210 nan 0.000 0.425 40 G N 0.236 108.972 108.800 -0.106 0.000 2.440 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 40 G C 1.500 176.320 174.900 -0.134 0.000 1.154 40 G CA 0.694 45.703 45.100 -0.151 0.000 0.767 40 G HN 0.355 nan 8.290 nan 0.000 0.552 41 H N -0.241 118.829 119.070 0.000 0.000 2.387 41 H HA -0.052 4.504 4.556 0.000 0.000 0.299 41 H C 2.495 177.824 175.328 0.000 0.000 1.099 41 H CA 1.404 57.453 56.048 0.000 0.000 1.315 41 H CB -0.491 29.271 29.762 0.000 0.000 1.380 41 H HN 0.350 nan 8.280 nan 0.000 0.513 42 L N 1.187 122.475 121.223 0.108 0.000 2.109 42 L HA -0.111 4.230 4.340 0.000 0.000 0.207 42 L C 2.252 179.146 176.870 0.039 0.000 1.086 42 L CA 1.395 56.273 54.840 0.064 0.000 0.760 42 L CB -0.444 41.642 42.059 0.045 0.000 0.910 42 L HN 0.089 nan 8.230 nan 0.000 0.437 43 Q N -0.348 119.465 119.800 0.022 0.000 2.124 43 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 43 Q C 1.797 177.808 176.000 0.018 0.000 0.977 43 Q CA 1.777 57.587 55.803 0.012 0.000 0.850 43 Q CB -0.315 28.421 28.738 -0.003 0.000 0.901 43 Q HN 0.593 nan 8.270 nan 0.000 0.429 44 D N 0.811 121.229 120.400 0.029 0.000 2.123 44 D HA -0.147 4.493 4.640 0.000 0.000 0.196 44 D C 1.901 178.222 176.300 0.035 0.000 0.992 44 D CA 0.699 54.721 54.000 0.037 0.000 0.833 44 D CB -0.173 40.665 40.800 0.064 0.000 0.954 44 D HN 0.114 nan 8.370 nan 0.000 0.455 45 L N 0.971 122.219 121.223 0.042 0.000 2.056 45 L HA -0.128 4.212 4.340 0.000 0.000 0.207 45 L C 2.249 179.131 176.870 0.021 0.000 1.078 45 L CA 1.953 56.812 54.840 0.030 0.000 0.749 45 L CB -0.929 41.150 42.059 0.032 0.000 0.901 45 L HN 0.047 nan 8.230 nan 0.000 0.433 46 S N -0.389 115.323 115.700 0.020 0.000 2.383 46 S HA -0.102 4.368 4.470 0.000 0.000 0.227 46 S C 2.129 176.736 174.600 0.011 0.000 1.026 46 S CA 0.841 59.049 58.200 0.014 0.000 0.981 46 S CB -1.020 62.188 63.200 0.012 0.000 0.818 46 S HN 0.526 nan 8.310 nan 0.000 0.472 47 A N 1.987 124.814 122.820 0.012 0.000 1.877 47 A HA 0.079 4.399 4.320 0.000 0.000 0.216 47 A C 2.246 179.835 177.584 0.009 0.000 1.186 47 A CA 1.574 53.616 52.037 0.010 0.000 0.620 47 A CB -0.985 18.021 19.000 0.009 0.000 0.822 47 A HN 0.527 nan 8.150 nan 0.000 0.443 48 L N -0.024 121.206 121.223 0.012 0.000 2.012 48 L HA -0.142 4.198 4.340 0.000 0.000 0.210 48 L C 2.497 179.372 176.870 0.008 0.000 1.073 48 L CA 2.877 57.723 54.840 0.010 0.000 0.748 48 L CB -1.119 40.947 42.059 0.012 0.000 0.891 48 L HN 0.403 nan 8.230 nan 0.000 0.431 49 T N -1.235 113.324 114.554 0.008 0.000 2.684 49 T HA -0.189 4.161 4.350 0.000 0.000 0.267 49 T C 1.971 176.674 174.700 0.005 0.000 1.036 49 T CA 1.730 63.834 62.100 0.007 0.000 1.148 49 T CB -0.524 68.349 68.868 0.007 0.000 0.863 49 T HN 0.207 nan 8.240 nan 0.000 0.436 50 V N 1.459 121.377 119.914 0.006 0.000 2.343 50 V HA -0.182 3.938 4.120 0.000 0.000 0.247 50 V C 2.329 178.425 176.094 0.004 0.000 1.051 50 V CA 1.979 64.281 62.300 0.005 0.000 1.036 50 V CB -0.589 31.237 31.823 0.005 0.000 0.654 50 V HN 0.498 nan 8.190 nan 0.000 0.451 51 D N -0.597 119.805 120.400 0.004 0.000 2.097 51 D HA -0.159 4.481 4.640 0.000 0.000 0.197 51 D C 2.207 178.509 176.300 0.003 0.000 0.984 51 D CA 1.734 55.736 54.000 0.004 0.000 0.826 51 D CB -0.044 40.758 40.800 0.004 0.000 0.973 51 D HN 0.367 nan 8.370 nan 0.000 0.460 52 T N 0.209 114.765 114.554 0.004 0.000 2.665 52 T HA -0.164 4.186 4.350 0.000 0.000 0.268 52 T C 1.965 176.666 174.700 0.003 0.000 1.035 52 T CA 0.816 62.917 62.100 0.003 0.000 1.151 52 T CB -0.371 68.499 68.868 0.003 0.000 0.862 52 T HN 0.165 nan 8.240 nan 0.000 0.438 53 L N 0.151 121.376 121.223 0.003 0.000 2.265 53 L HA -0.071 4.269 4.340 0.000 0.000 0.215 53 L C 2.571 179.442 176.870 0.002 0.000 1.117 53 L CA 1.106 55.947 54.840 0.002 0.000 0.782 53 L CB -0.322 41.739 42.059 0.003 0.000 0.914 53 L HN 0.222 nan 8.230 nan 0.000 0.441 54 K N -0.537 119.864 120.400 0.002 0.000 2.097 54 K HA -0.114 4.207 4.320 0.000 0.000 0.206 54 K C 1.182 177.783 176.600 0.002 0.000 1.049 54 K CA 1.439 57.727 56.287 0.002 0.000 0.933 54 K CB -0.116 32.386 32.500 0.002 0.000 0.717 54 K HN 0.447 nan 8.250 nan 0.000 0.442 55 T N 0.000 114.555 114.554 0.002 0.000 0.000 55 T HA 0.000 4.350 4.350 0.000 0.000 0.000 55 T CA 0.000 62.101 62.100 0.002 0.000 0.000 55 T CB 0.000 68.869 68.868 0.002 0.000 0.000 55 T HN 0.000 nan 8.240 nan 0.000 0.000