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 2ccn_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 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 2.141 121.741 119.600 -0.001 0.000 2.200 2 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 2 M C 1.926 178.225 176.300 -0.001 0.000 1.066 2 M CA 1.833 57.132 55.300 -0.001 0.000 1.127 2 M CB -0.231 32.369 32.600 -0.000 0.000 1.379 2 M HN 0.028 nan 8.290 nan 0.000 0.420 3 K N -0.313 120.087 120.400 -0.001 0.000 2.097 3 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 3 K C 2.039 178.638 176.600 -0.002 0.000 1.049 3 K CA 1.933 58.220 56.287 -0.001 0.000 0.933 3 K CB -0.143 32.357 32.500 -0.000 0.000 0.717 3 K HN 0.566 nan 8.250 nan 0.000 0.442 4 Q N 1.089 120.888 119.800 -0.003 0.000 2.084 4 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 4 Q C 2.016 178.012 176.000 -0.006 0.000 0.978 4 Q CA 1.771 57.571 55.803 -0.004 0.000 0.844 4 Q CB -0.715 28.020 28.738 -0.004 0.000 0.898 4 Q HN 0.503 nan 8.270 nan 0.000 0.426 5 I N 0.266 120.833 120.570 -0.005 0.000 2.142 5 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 5 I C 2.597 178.710 176.117 -0.007 0.000 1.078 5 I CA 1.756 63.052 61.300 -0.006 0.000 1.343 5 I CB -0.337 37.660 38.000 -0.005 0.000 1.046 5 I HN 0.509 nan 8.210 nan 0.000 0.405 6 E N 0.820 121.017 120.200 -0.004 0.000 2.097 6 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 6 E C 1.733 178.330 176.600 -0.005 0.000 1.000 6 E CA 1.679 58.078 56.400 -0.003 0.000 0.804 6 E CB -0.170 29.530 29.700 0.000 0.000 0.740 6 E HN 0.470 nan 8.360 nan 0.000 0.454 7 D N 0.302 120.700 120.400 -0.005 0.000 2.144 7 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 7 D C 1.841 178.134 176.300 -0.012 0.000 0.984 7 D CA 0.998 54.995 54.000 -0.006 0.000 0.834 7 D CB -0.102 40.695 40.800 -0.005 0.000 0.955 7 D HN -0.058 nan 8.370 nan 0.000 0.465 8 K N 0.754 121.146 120.400 -0.014 0.000 2.097 8 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 8 K C 2.095 178.679 176.600 -0.027 0.000 1.050 8 K CA 0.655 56.930 56.287 -0.020 0.000 0.938 8 K CB -0.486 32.004 32.500 -0.017 0.000 0.718 8 K HN 0.122 nan 8.250 nan 0.000 0.442 9 L N 0.565 121.773 121.223 -0.024 0.000 2.046 9 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 9 L C 2.573 179.416 176.870 -0.044 0.000 1.077 9 L CA 1.778 56.599 54.840 -0.032 0.000 0.747 9 L CB -0.520 41.527 42.059 -0.020 0.000 0.896 9 L HN 0.406 nan 8.230 nan 0.000 0.432 10 E N 0.456 120.639 120.200 -0.029 0.000 2.085 10 E HA -0.311 4.038 4.350 -0.001 0.000 0.194 10 E C 2.079 178.649 176.600 -0.050 0.000 0.994 10 E CA 1.701 58.085 56.400 -0.026 0.000 0.801 10 E CB 0.031 29.730 29.700 -0.002 0.000 0.743 10 E HN 0.502 nan 8.360 nan 0.000 0.453 11 E N 0.224 120.397 120.200 -0.045 0.000 2.072 11 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 11 E C 2.225 178.776 176.600 -0.081 0.000 0.985 11 E CA 1.065 57.435 56.400 -0.050 0.000 0.801 11 E CB -0.084 29.595 29.700 -0.036 0.000 0.750 11 E HN 0.351 nan 8.360 nan 0.000 0.452 12 I N 0.833 121.353 120.570 -0.084 0.000 2.226 12 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 12 I C 2.399 178.406 176.117 -0.184 0.000 1.100 12 I CA 0.830 62.069 61.300 -0.101 0.000 1.374 12 I CB -0.167 37.788 38.000 -0.075 0.000 1.057 12 I HN 0.216 nan 8.210 nan 0.000 0.413 13 L N -0.168 120.906 121.223 -0.249 0.000 2.042 13 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 13 L C 2.748 179.087 176.870 -0.885 0.000 1.076 13 L CA 1.702 56.216 54.840 -0.544 0.000 0.749 13 L CB -0.554 41.262 42.059 -0.405 0.000 0.893 13 L HN 0.256 nan 8.230 nan 0.000 0.432 14 S N -0.359 115.080 115.700 -0.435 0.000 2.382 14 S HA -0.187 4.282 4.470 -0.001 0.000 0.228 14 S C 1.980 176.515 174.600 -0.108 0.000 1.027 14 S CA 1.281 59.364 58.200 -0.196 0.000 0.991 14 S CB -0.024 63.161 63.200 -0.025 0.000 0.823 14 S HN 0.334 nan 8.310 nan 0.000 0.469 15 K N 0.514 120.846 120.400 -0.113 0.000 2.057 15 K HA 0.055 4.374 4.320 -0.001 0.000 0.206 15 K C 2.068 178.667 176.600 -0.002 0.000 1.050 15 K CA 1.332 57.607 56.287 -0.021 0.000 0.935 15 K CB -0.317 32.165 32.500 -0.030 0.000 0.715 15 K HN 0.361 nan 8.250 nan 0.000 0.439 16 L N -0.005 121.147 121.223 -0.117 0.000 2.093 16 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 16 L C 2.186 179.076 176.870 0.034 0.000 1.085 16 L CA 1.049 55.843 54.840 -0.077 0.000 0.755 16 L CB -0.467 41.510 42.059 -0.136 0.000 0.904 16 L HN 0.160 nan 8.230 nan 0.000 0.435 17 Y N -1.061 119.267 120.300 0.047 0.000 2.181 17 Y HA -0.283 4.267 4.550 -0.001 0.000 0.288 17 Y C 2.762 178.693 175.900 0.052 0.000 1.146 17 Y CA 1.424 59.548 58.100 0.040 0.000 1.164 17 Y CB -1.229 37.256 38.460 0.041 0.000 0.982 17 Y HN 0.253 nan 8.280 nan 0.000 0.515 18 H N 0.008 119.163 119.070 0.142 0.000 2.353 18 H HA -0.129 4.427 4.556 0.000 0.000 0.300 18 H C 2.047 177.408 175.328 0.055 0.000 1.090 18 H CA 2.059 58.154 56.048 0.078 0.000 1.327 18 H CB -0.524 29.266 29.762 0.047 0.000 1.383 18 H HN 0.284 nan 8.280 nan 0.000 0.508 19 I N -0.564 119.998 120.570 -0.014 0.000 2.208 19 I HA -0.362 3.807 4.170 -0.001 0.000 0.245 19 I C 2.475 178.549 176.117 -0.072 0.000 1.097 19 I CA 1.071 62.329 61.300 -0.071 0.000 1.363 19 I CB -0.363 37.644 38.000 0.012 0.000 1.051 19 I HN 0.430 nan 8.210 nan 0.000 0.413 20 C N 0.622 119.919 119.300 -0.006 0.000 2.432 20 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 20 C C 2.655 177.626 174.990 -0.032 0.000 1.249 20 C CA 0.889 59.911 59.018 0.007 0.000 1.725 20 C CB -1.413 26.364 27.740 0.061 0.000 2.028 20 C HN 0.552 nan 8.230 nan 0.000 0.477 21 N N 0.866 119.535 118.700 -0.051 0.000 2.120 21 N HA -0.111 4.629 4.740 -0.001 0.000 0.188 21 N C 1.696 177.137 175.510 -0.114 0.000 1.024 21 N CA 1.189 54.196 53.050 -0.071 0.000 0.852 21 N CB -0.529 37.923 38.487 -0.058 0.000 1.003 21 N HN 0.593 nan 8.380 nan 0.000 0.424 22 E N 0.796 120.874 120.200 -0.204 0.000 2.110 22 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 22 E C 2.200 178.746 176.600 -0.090 0.000 0.988 22 E CA 0.443 56.740 56.400 -0.172 0.000 0.804 22 E CB -0.204 29.352 29.700 -0.239 0.000 0.745 22 E HN 0.395 nan 8.360 nan 0.000 0.458 23 L N 0.405 121.585 121.223 -0.071 0.000 2.156 23 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 23 L C 2.524 179.376 176.870 -0.030 0.000 1.095 23 L CA 0.773 55.590 54.840 -0.039 0.000 0.770 23 L CB -0.398 41.645 42.059 -0.027 0.000 0.914 23 L HN 0.053 nan 8.230 nan 0.000 0.439 24 A N -0.054 122.747 122.820 -0.032 0.000 1.933 24 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 24 A C 2.549 180.119 177.584 -0.023 0.000 1.175 24 A CA 1.846 53.870 52.037 -0.023 0.000 0.628 24 A CB -0.575 18.412 19.000 -0.021 0.000 0.814 24 A HN 0.281 nan 8.150 nan 0.000 0.444 25 R N -0.037 120.445 120.500 -0.030 0.000 2.066 25 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 25 R C 2.033 178.322 176.300 -0.019 0.000 1.131 25 R CA 1.574 57.659 56.100 -0.024 0.000 0.955 25 R CB -1.246 29.036 30.300 -0.030 0.000 0.851 25 R HN 0.677 nan 8.270 nan 0.000 0.432 26 I N 0.850 121.407 120.570 -0.021 0.000 2.127 26 I HA -0.248 3.922 4.170 -0.001 0.000 0.241 26 I C 2.906 179.016 176.117 -0.011 0.000 1.075 26 I CA 2.231 63.522 61.300 -0.015 0.000 1.334 26 I CB -0.548 37.443 38.000 -0.016 0.000 1.040 26 I HN 0.338 nan 8.210 nan 0.000 0.405 27 K N 1.122 121.514 120.400 -0.012 0.000 2.044 27 K HA -0.289 4.031 4.320 -0.001 0.000 0.210 27 K C 2.497 179.092 176.600 -0.008 0.000 1.049 27 K CA 2.214 58.495 56.287 -0.009 0.000 0.927 27 K CB -0.093 32.402 32.500 -0.009 0.000 0.713 27 K HN 0.029 nan 8.250 nan 0.000 0.443 28 K N 0.392 120.787 120.400 -0.009 0.000 2.057 28 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 28 K C 2.154 178.750 176.600 -0.006 0.000 1.049 28 K CA 1.215 57.497 56.287 -0.007 0.000 0.931 28 K CB -0.543 31.953 32.500 -0.008 0.000 0.714 28 K HN 0.208 nan 8.250 nan 0.000 0.440 29 L N 1.016 122.235 121.223 -0.006 0.000 2.083 29 L HA 0.086 4.426 4.340 -0.001 0.000 0.209 29 L C 2.427 179.295 176.870 -0.004 0.000 1.083 29 L CA 1.621 56.458 54.840 -0.005 0.000 0.752 29 L CB -1.066 40.990 42.059 -0.005 0.000 0.899 29 L HN 0.269 nan 8.230 nan 0.000 0.433 30 L N -1.163 120.057 121.223 -0.004 0.000 2.201 30 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 30 L C 2.316 179.184 176.870 -0.003 0.000 1.105 30 L CA 1.039 55.877 54.840 -0.004 0.000 0.775 30 L CB -0.880 41.177 42.059 -0.004 0.000 0.913 30 L HN 0.362 nan 8.230 nan 0.000 0.440 31 G N -0.667 108.131 108.800 -0.004 0.000 2.572 31 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.216 31 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.216 31 G C 1.152 176.050 174.900 -0.003 0.000 1.133 31 G CA -0.013 45.086 45.100 -0.003 0.000 0.791 31 G HN 0.404 nan 8.290 nan 0.000 0.538 32 E N 0.415 120.614 120.200 -0.003 0.000 2.403 32 E HA 0.236 4.586 4.350 -0.001 0.000 0.188 32 E C 1.766 178.365 176.600 -0.002 0.000 1.056 32 E CA -0.416 55.983 56.400 -0.002 0.000 0.892 32 E CB 0.028 29.727 29.700 -0.002 0.000 1.049 32 E HN 0.465 nan 8.360 nan 0.000 0.465 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.001 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