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 2pij_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIPLSKYLE EHGTQSALAA ALGVNQSAIS QXVRAGRSIE ITLYEDGRVE DATA SEQUENCE ANEIRPIPA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.503 176.600 -0.162 0.000 0.988 2 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 2 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 3 K N 2.248 122.584 120.400 -0.107 0.000 2.324 3 K HA 0.695 5.015 4.320 0.000 0.000 0.253 3 K C -0.879 175.698 176.600 -0.038 0.000 0.932 3 K CA -0.877 55.355 56.287 -0.092 0.000 0.799 3 K CB 1.738 34.188 32.500 -0.083 0.000 1.154 3 K HN 0.341 nan 8.250 nan 0.000 0.425 4 I N 3.015 123.573 120.570 -0.020 0.000 2.649 4 I HA 0.206 4.376 4.170 0.000 0.000 0.289 4 I C -2.593 173.551 176.117 0.045 0.000 1.222 4 I CA -2.012 59.311 61.300 0.039 0.000 1.046 4 I CB 2.384 40.442 38.000 0.098 0.000 1.272 4 I HN 0.403 nan 8.210 nan 0.000 0.425 5 P HA 0.072 nan 4.420 nan 0.000 0.269 5 P C 0.715 178.067 177.300 0.086 0.000 1.209 5 P CA -0.328 62.801 63.100 0.048 0.000 0.776 5 P CB 0.726 32.452 31.700 0.043 0.000 0.876 6 L N 2.917 124.177 121.223 0.061 0.000 1.990 6 L HA -0.231 4.109 4.340 0.000 0.000 0.213 6 L C 2.156 179.106 176.870 0.134 0.000 1.072 6 L CA 2.289 57.180 54.840 0.084 0.000 0.755 6 L CB -1.492 40.591 42.059 0.040 0.000 0.889 6 L HN 0.272 nan 8.230 nan 0.000 0.432 7 S N -0.687 115.065 115.700 0.087 0.000 2.368 7 S HA -0.213 4.257 4.470 0.000 0.000 0.225 7 S C 1.961 176.606 174.600 0.075 0.000 1.030 7 S CA 1.476 59.719 58.200 0.072 0.000 0.999 7 S CB -0.340 62.885 63.200 0.041 0.000 0.844 7 S HN 0.462 nan 8.310 nan 0.000 0.459 8 K N 0.127 120.577 120.400 0.084 0.000 2.026 8 K HA -0.195 4.125 4.320 0.000 0.000 0.208 8 K C 2.045 178.719 176.600 0.123 0.000 1.048 8 K CA 1.496 57.827 56.287 0.074 0.000 0.929 8 K CB -0.386 32.169 32.500 0.091 0.000 0.713 8 K HN 0.434 nan 8.250 nan 0.000 0.439 9 Y N 1.641 122.009 120.300 0.113 0.000 2.081 9 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 9 Y C 1.904 177.872 175.900 0.113 0.000 1.163 9 Y CA 1.987 60.201 58.100 0.189 0.000 1.135 9 Y CB -0.324 38.197 38.460 0.101 0.000 0.970 9 Y HN 0.030 nan 8.280 nan 0.000 0.498 10 L N -0.096 121.224 121.223 0.161 0.000 2.083 10 L HA -0.186 4.154 4.340 0.000 0.000 0.209 10 L C 2.409 179.243 176.870 -0.060 0.000 1.083 10 L CA 1.367 56.235 54.840 0.046 0.000 0.752 10 L CB -0.522 41.605 42.059 0.113 0.000 0.899 10 L HN 0.271 nan 8.230 nan 0.000 0.433 11 E N -0.274 119.894 120.200 -0.053 0.000 2.208 11 E HA -0.210 4.140 4.350 0.000 0.000 0.193 11 E C 1.725 178.234 176.600 -0.151 0.000 0.988 11 E CA 1.074 57.428 56.400 -0.077 0.000 0.828 11 E CB 0.292 29.962 29.700 -0.051 0.000 0.763 11 E HN 0.576 nan 8.360 nan 0.000 0.478 12 E N -1.371 118.675 120.200 -0.257 0.000 2.441 12 E HA -0.009 4.341 4.350 0.000 0.000 0.212 12 E C 1.485 177.691 176.600 -0.657 0.000 0.840 12 E CA 0.077 56.206 56.400 -0.451 0.000 1.143 12 E CB 0.479 29.863 29.700 -0.527 0.000 1.153 12 E HN 0.120 nan 8.360 nan 0.000 0.539 13 H N -0.839 118.046 119.070 -0.309 0.000 2.247 13 H HA 0.390 4.946 4.556 0.001 0.000 0.267 13 H C 0.782 175.845 175.328 -0.442 0.000 0.952 13 H CA 0.927 56.722 56.048 -0.421 0.000 1.250 13 H CB 0.480 29.874 29.762 -0.614 0.000 1.441 13 H HN 0.143 nan 8.280 nan 0.000 0.553 14 G N 0.500 108.972 108.800 -0.546 0.000 2.730 14 G HA2 0.454 4.414 3.960 0.000 0.000 0.289 14 G HA3 0.454 4.414 3.960 0.000 0.000 0.289 14 G C -0.479 174.366 174.900 -0.092 0.000 1.341 14 G CA -0.271 44.659 45.100 -0.285 0.000 0.932 14 G HN 0.301 nan 8.290 nan 0.000 0.481 15 T N -2.408 112.171 114.554 0.041 0.000 2.936 15 T HA 0.359 4.710 4.350 0.000 0.000 0.282 15 T C 1.038 175.809 174.700 0.118 0.000 1.003 15 T CA -0.487 61.646 62.100 0.056 0.000 1.005 15 T CB 2.018 70.907 68.868 0.035 0.000 1.097 15 T HN 0.456 nan 8.240 nan 0.000 0.532 16 Q N 0.286 120.139 119.800 0.087 0.000 2.084 16 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 16 Q C 2.499 178.542 176.000 0.072 0.000 0.978 16 Q CA 1.560 57.415 55.803 0.087 0.000 0.844 16 Q CB -0.399 28.373 28.738 0.057 0.000 0.898 16 Q HN 0.779 nan 8.270 nan 0.000 0.426 17 S N 0.433 116.166 115.700 0.056 0.000 2.353 17 S HA -0.228 4.242 4.470 0.000 0.000 0.222 17 S C 2.026 176.658 174.600 0.054 0.000 1.035 17 S CA 1.367 59.593 58.200 0.044 0.000 1.025 17 S CB -0.263 62.958 63.200 0.034 0.000 0.902 17 S HN 0.465 nan 8.310 nan 0.000 0.440 18 A N 1.304 124.167 122.820 0.071 0.000 1.877 18 A HA 0.007 4.327 4.320 0.000 0.000 0.216 18 A C 2.195 179.838 177.584 0.098 0.000 1.186 18 A CA 1.696 53.783 52.037 0.083 0.000 0.620 18 A CB -1.047 18.012 19.000 0.098 0.000 0.822 18 A HN 0.571 nan 8.150 nan 0.000 0.443 19 L N -0.070 121.237 121.223 0.140 0.000 2.042 19 L HA -0.144 4.196 4.340 0.000 0.000 0.210 19 L C 2.700 179.586 176.870 0.027 0.000 1.076 19 L CA 2.308 57.199 54.840 0.085 0.000 0.749 19 L CB -0.836 41.285 42.059 0.104 0.000 0.893 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 A N -0.646 122.196 122.820 0.036 0.000 1.908 20 A HA -0.148 4.172 4.320 0.000 0.000 0.218 20 A C 2.451 180.045 177.584 0.017 0.000 1.181 20 A CA 2.040 54.089 52.037 0.020 0.000 0.627 20 A CB -1.209 17.805 19.000 0.024 0.000 0.818 20 A HN 0.589 nan 8.150 nan 0.000 0.445 21 A N -0.322 122.513 122.820 0.025 0.000 1.902 21 A HA 0.193 4.513 4.320 0.000 0.000 0.217 21 A C 2.462 180.057 177.584 0.019 0.000 1.181 21 A CA 2.011 54.062 52.037 0.022 0.000 0.623 21 A CB -0.928 18.088 19.000 0.026 0.000 0.818 21 A HN 1.089 nan 8.150 nan 0.000 0.443 22 A N -0.724 122.110 122.820 0.023 0.000 2.014 22 A HA 0.153 4.474 4.320 0.000 0.000 0.218 22 A C 1.975 179.560 177.584 0.003 0.000 1.163 22 A CA 1.142 53.189 52.037 0.017 0.000 0.652 22 A CB -0.409 18.607 19.000 0.026 0.000 0.808 22 A HN 0.455 nan 8.150 nan 0.000 0.449 23 L N -1.323 119.896 121.223 -0.007 0.000 2.509 23 L HA 0.179 4.519 4.340 0.000 0.000 0.222 23 L C 1.593 178.461 176.870 -0.004 0.000 1.123 23 L CA 0.505 55.338 54.840 -0.012 0.000 0.856 23 L CB -0.237 41.807 42.059 -0.026 0.000 0.985 23 L HN 0.532 nan 8.230 nan 0.000 0.456 24 G N 1.430 110.230 108.800 0.001 0.000 2.246 24 G HA2 -0.229 3.732 3.960 0.000 0.000 0.273 24 G HA3 -0.229 3.732 3.960 0.000 0.000 0.273 24 G C 0.094 174.995 174.900 0.001 0.000 1.055 24 G CA 0.407 45.508 45.100 0.002 0.000 0.851 24 G HN 0.293 nan 8.290 nan 0.000 0.500 25 V N -3.201 116.714 119.914 0.001 0.000 2.994 25 V HA 0.793 4.913 4.120 0.000 0.000 0.318 25 V C 0.621 176.718 176.094 0.005 0.000 1.085 25 V CA -1.556 60.745 62.300 0.001 0.000 0.998 25 V CB 1.960 33.782 31.823 -0.002 0.000 1.063 25 V HN 0.287 nan 8.190 nan 0.000 0.447 26 N N 1.773 120.476 118.700 0.005 0.000 2.452 26 N HA 0.027 4.768 4.740 0.000 0.000 0.266 26 N C 0.891 176.406 175.510 0.009 0.000 1.209 26 N CA 0.702 53.756 53.050 0.007 0.000 0.929 26 N CB 1.171 39.661 38.487 0.005 0.000 1.063 26 N HN 0.956 nan 8.380 nan 0.000 0.472 27 Q N 2.050 121.857 119.800 0.012 0.000 2.197 27 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 27 Q C 1.450 177.459 176.000 0.014 0.000 0.993 27 Q CA 2.274 58.086 55.803 0.015 0.000 0.883 27 Q CB 0.031 28.779 28.738 0.017 0.000 0.916 27 Q HN 0.838 nan 8.270 nan 0.000 0.418 28 S N -0.927 114.779 115.700 0.011 0.000 2.481 28 S HA 0.019 4.490 4.470 0.000 0.000 0.231 28 S C 1.902 176.508 174.600 0.009 0.000 0.996 28 S CA 0.606 58.812 58.200 0.010 0.000 0.942 28 S CB -0.028 63.177 63.200 0.008 0.000 0.768 28 S HN 0.432 nan 8.310 nan 0.000 0.520 29 A N 2.704 125.529 122.820 0.008 0.000 1.933 29 A HA 0.064 4.384 4.320 0.000 0.000 0.218 29 A C 2.187 179.775 177.584 0.008 0.000 1.175 29 A CA 1.388 53.429 52.037 0.006 0.000 0.628 29 A CB -0.659 18.343 19.000 0.003 0.000 0.814 29 A HN 0.540 nan 8.150 nan 0.000 0.444 30 I N -0.111 120.466 120.570 0.011 0.000 2.179 30 I HA -0.184 3.986 4.170 0.000 0.000 0.242 30 I C 2.605 178.734 176.117 0.019 0.000 1.088 30 I CA 1.701 63.011 61.300 0.016 0.000 1.357 30 I CB -1.680 36.335 38.000 0.026 0.000 1.051 30 I HN 0.220 nan 8.210 nan 0.000 0.409 31 S N 0.261 115.972 115.700 0.018 0.000 2.359 31 S HA -0.189 4.281 4.470 0.000 0.000 0.223 31 S C 1.301 175.909 174.600 0.013 0.000 1.039 31 S CA 1.098 59.308 58.200 0.017 0.000 1.042 31 S CB -0.332 62.876 63.200 0.014 0.000 0.915 31 S HN 0.458 nan 8.310 nan 0.000 0.439 35 R N 1.179 121.686 120.500 0.012 0.000 2.073 35 R HA 0.006 4.347 4.340 0.000 0.000 0.234 35 R C 2.006 178.311 176.300 0.008 0.000 1.134 35 R CA 1.788 57.894 56.100 0.009 0.000 0.952 35 R CB -0.308 29.997 30.300 0.008 0.000 0.850 35 R HN 0.550 nan 8.270 nan 0.000 0.433 36 A N 0.158 122.983 122.820 0.008 0.000 2.238 36 A HA 0.170 4.490 4.320 0.000 0.000 0.208 36 A C 1.133 178.721 177.584 0.007 0.000 1.177 36 A CA 0.641 52.682 52.037 0.006 0.000 0.804 36 A CB -0.243 18.760 19.000 0.005 0.000 0.823 36 A HN 0.484 nan 8.150 nan 0.000 0.482 37 G N 0.205 109.010 108.800 0.008 0.000 2.356 37 G HA2 -0.308 3.652 3.960 0.000 0.000 0.296 37 G HA3 -0.308 3.652 3.960 0.000 0.000 0.296 37 G C 0.226 175.130 174.900 0.008 0.000 1.022 37 G CA 0.503 45.608 45.100 0.009 0.000 0.961 37 G HN 0.720 nan 8.290 nan 0.000 0.510 38 R N -0.181 120.323 120.500 0.007 0.000 2.643 38 R HA 0.350 4.690 4.340 0.000 0.000 0.270 38 R C 0.687 176.990 176.300 0.006 0.000 1.061 38 R CA 0.012 56.115 56.100 0.005 0.000 1.107 38 R CB 0.580 30.883 30.300 0.004 0.000 0.999 38 R HN 0.146 nan 8.270 nan 0.000 0.460 39 S N 3.483 119.185 115.700 0.004 0.000 3.530 39 S HA 0.161 4.631 4.470 0.000 0.000 0.279 39 S C 0.034 174.634 174.600 0.000 0.000 1.280 39 S CA -0.168 58.034 58.200 0.004 0.000 0.946 39 S CB -0.258 62.944 63.200 0.003 0.000 1.501 39 S HN 0.281 nan 8.310 nan 0.000 0.498 40 I N 2.783 123.353 120.570 0.001 0.000 2.359 40 I HA 0.378 4.548 4.170 0.000 0.000 0.294 40 I C 0.469 176.579 176.117 -0.011 0.000 0.987 40 I CA -0.455 60.841 61.300 -0.007 0.000 1.225 40 I CB 1.338 39.333 38.000 -0.009 0.000 1.366 40 I HN 0.440 nan 8.210 nan 0.000 0.466 41 E N 6.627 126.813 120.200 -0.022 0.000 2.158 41 E HA 0.421 4.771 4.350 0.000 0.000 0.271 41 E C -1.298 175.263 176.600 -0.064 0.000 0.911 41 E CA -0.691 55.691 56.400 -0.031 0.000 0.767 41 E CB 1.745 31.430 29.700 -0.025 0.000 1.120 41 E HN 0.331 nan 8.360 nan 0.000 0.405 42 I N 3.668 124.184 120.570 -0.089 0.000 2.336 42 I HA 0.216 4.387 4.170 0.000 0.000 0.292 42 I C 0.030 176.050 176.117 -0.162 0.000 0.991 42 I CA -0.442 60.758 61.300 -0.167 0.000 1.227 42 I CB 1.345 39.154 38.000 -0.319 0.000 1.366 42 I HN 0.475 nan 8.210 nan 0.000 0.466 43 T N 6.991 121.435 114.554 -0.184 0.000 2.771 43 T HA 0.522 4.872 4.350 0.000 0.000 0.281 43 T C -0.195 174.288 174.700 -0.362 0.000 0.982 43 T CA -0.544 61.385 62.100 -0.284 0.000 0.978 43 T CB 1.353 70.037 68.868 -0.305 0.000 0.930 43 T HN 0.106 nan 8.240 nan 0.000 0.447 44 L N 4.315 125.301 121.223 -0.395 0.000 2.294 44 L HA 0.477 4.818 4.340 0.000 0.000 0.283 44 L C -0.556 176.097 176.870 -0.360 0.000 1.015 44 L CA -0.965 53.712 54.840 -0.271 0.000 0.831 44 L CB -0.037 41.937 42.059 -0.141 0.000 1.217 44 L HN 0.657 nan 8.230 nan 0.000 0.420 45 Y N 1.203 121.491 120.300 -0.021 0.000 2.354 45 Y HA 0.234 4.784 4.550 0.001 0.000 0.322 45 Y C 1.647 177.541 175.900 -0.010 0.000 1.253 45 Y CA -0.430 57.661 58.100 -0.015 0.000 1.272 45 Y CB 1.231 39.682 38.460 -0.015 0.000 1.255 45 Y HN 0.564 nan 8.280 nan 0.000 0.500 46 E N 0.460 120.758 120.200 0.163 0.000 2.204 46 E HA -0.173 4.177 4.350 0.000 0.000 0.194 46 E C 0.864 177.514 176.600 0.082 0.000 0.989 46 E CA 1.259 57.712 56.400 0.088 0.000 0.824 46 E CB 0.002 29.741 29.700 0.065 0.000 0.756 46 E HN 0.741 nan 8.360 nan 0.000 0.477 47 D N -0.532 119.929 120.400 0.102 0.000 2.363 47 D HA -0.033 4.607 4.640 0.000 0.000 0.226 47 D C 1.354 177.687 176.300 0.055 0.000 1.020 47 D CA 0.947 54.979 54.000 0.054 0.000 0.892 47 D CB 0.235 41.043 40.800 0.013 0.000 0.900 47 D HN 0.231 nan 8.370 nan 0.000 0.531 48 G N 0.054 108.906 108.800 0.086 0.000 2.279 48 G HA2 -0.293 3.667 3.960 0.000 0.000 0.223 48 G HA3 -0.293 3.667 3.960 0.000 0.000 0.223 48 G C 0.454 175.410 174.900 0.093 0.000 1.015 48 G CA -0.091 45.053 45.100 0.073 0.000 0.621 48 G HN 0.429 nan 8.290 nan 0.000 0.506 49 R N 0.169 120.736 120.500 0.111 0.000 2.697 49 R HA 0.379 4.719 4.340 0.000 0.000 0.265 49 R C -0.329 176.117 176.300 0.244 0.000 1.009 49 R CA 0.708 56.888 56.100 0.133 0.000 1.099 49 R CB 0.838 31.153 30.300 0.025 0.000 0.965 49 R HN 0.212 nan 8.270 nan 0.000 0.428 50 V N 2.535 122.540 119.914 0.152 0.000 2.638 50 V HA 0.271 4.391 4.120 0.000 0.000 0.306 50 V C -0.319 175.822 176.094 0.079 0.000 1.052 50 V CA -0.692 61.657 62.300 0.082 0.000 0.885 50 V CB 2.027 33.838 31.823 -0.021 0.000 0.999 50 V HN 0.753 nan 8.190 nan 0.000 0.424 51 E N 2.187 122.431 120.200 0.074 0.000 2.320 51 E HA 0.885 5.236 4.350 0.000 0.000 0.264 51 E C -0.738 175.844 176.600 -0.030 0.000 0.923 51 E CA -0.915 55.519 56.400 0.057 0.000 0.796 51 E CB 2.726 32.519 29.700 0.155 0.000 1.262 51 E HN 0.819 nan 8.360 nan 0.000 0.428 52 A N 2.131 124.936 122.820 -0.025 0.000 2.475 52 A HA 0.665 4.985 4.320 0.000 0.000 0.301 52 A C -1.207 176.363 177.584 -0.022 0.000 1.059 52 A CA -0.769 51.239 52.037 -0.048 0.000 0.710 52 A CB 1.281 20.243 19.000 -0.063 0.000 1.288 52 A HN 0.576 nan 8.150 nan 0.000 0.408 53 N N 0.918 119.604 118.700 -0.024 0.000 2.324 53 N HA 0.239 4.979 4.740 0.000 0.000 0.285 53 N C -1.572 173.930 175.510 -0.013 0.000 1.076 53 N CA -0.466 52.577 53.050 -0.012 0.000 0.864 53 N CB 2.514 40.997 38.487 -0.006 0.000 1.632 53 N HN 0.843 nan 8.380 nan 0.000 0.478 54 E N 2.126 122.322 120.200 -0.008 0.000 2.200 54 E HA 0.280 4.630 4.350 0.000 0.000 0.283 54 E C -0.543 176.055 176.600 -0.003 0.000 1.015 54 E CA -0.605 55.792 56.400 -0.005 0.000 0.819 54 E CB 0.635 30.333 29.700 -0.003 0.000 1.081 54 E HN 0.314 nan 8.360 nan 0.000 0.397 55 I N 5.442 126.010 120.570 -0.003 0.000 2.297 55 I HA 0.269 4.440 4.170 0.000 0.000 0.291 55 I C 0.111 176.228 176.117 -0.000 0.000 1.033 55 I CA -0.287 61.012 61.300 -0.001 0.000 1.253 55 I CB 0.457 38.456 38.000 -0.001 0.000 1.396 55 I HN 0.459 nan 8.210 nan 0.000 0.476 56 R N 7.121 127.621 120.500 0.000 0.000 2.343 56 R HA 0.500 4.840 4.340 0.000 0.000 0.320 56 R C -2.223 174.078 176.300 0.001 0.000 0.956 56 R CA -1.513 54.588 56.100 0.001 0.000 0.836 56 R CB 1.568 31.868 30.300 0.001 0.000 1.151 56 R HN 0.381 nan 8.270 nan 0.000 0.450 57 P HA 0.233 nan 4.420 nan 0.000 0.272 57 P C -0.418 176.882 177.300 0.001 0.000 1.223 57 P CA -0.205 62.895 63.100 0.001 0.000 0.784 57 P CB 0.900 32.601 31.700 0.001 0.000 0.923 58 I N 2.916 123.487 120.570 0.001 0.000 2.439 58 I HA 0.239 4.410 4.170 0.000 0.000 0.283 58 I C -1.562 174.556 176.117 0.001 0.000 1.023 58 I CA -1.975 59.325 61.300 0.001 0.000 1.100 58 I CB 0.765 38.766 38.000 0.001 0.000 1.238 58 I HN 0.375 nan 8.210 nan 0.000 0.445 59 P HA 0.537 nan 4.420 nan 0.000 0.276 59 P C -0.255 177.046 177.300 0.001 0.000 1.261 59 P CA -0.399 62.701 63.100 0.001 0.000 0.800 59 P CB 1.077 32.778 31.700 0.001 0.000 1.066 60 A N 0.000 122.821 122.820 0.001 0.000 0.000 60 A HA 0.000 4.320 4.320 0.000 0.000 0.000 60 A CA 0.000 52.038 52.037 0.001 0.000 0.000 60 A CB 0.000 19.001 19.000 0.001 0.000 0.000 60 A HN 0.000 nan 8.150 nan 0.000 0.000