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 2ny9_1_X DATA FIRST_RESID 1 DATA SEQUENCE ATcDLASGFG VGSSLcAAHc LVKGYRGGYc KNKIcHcRDK F 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 A HA 0.000 4.259 4.320 -0.102 0.000 0.244 1 A C 0.000 177.512 177.584 -0.120 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 2 T N 0.788 115.246 114.554 -0.160 0.000 2.812 2 T HA -0.040 4.185 4.350 -0.208 0.000 0.264 2 T C 0.041 174.663 174.700 -0.130 0.000 1.042 2 T CA 1.045 63.030 62.100 -0.192 0.000 1.140 2 T CB 0.431 69.141 68.868 -0.262 0.000 0.870 2 T HN -0.025 8.117 8.240 -0.162 0.000 0.445 3 c N -1.238 117.294 118.600 -0.114 0.000 2.365 3 c HA 0.618 5.371 4.570 -0.070 -0.225 0.351 3 c C -0.605 173.446 174.090 -0.065 0.000 1.240 3 c CA -1.196 55.084 56.329 -0.082 0.000 2.062 3 c CB 1.211 43.672 42.510 -0.082 0.000 2.387 3 c HN -0.321 7.834 8.230 -0.125 0.000 0.537 4 D N 1.870 122.239 120.400 -0.051 0.000 4.224 4 D HA 0.126 4.737 4.640 -0.047 0.000 0.305 4 D C -1.115 175.158 176.300 -0.045 0.000 1.612 4 D CA 0.619 54.591 54.000 -0.047 0.000 0.977 4 D CB 1.452 42.223 40.800 -0.047 0.000 1.419 4 D HN 0.627 8.866 8.370 -0.045 0.105 0.661 5 L N -0.828 120.364 121.223 -0.052 0.000 2.678 5 L HA 0.508 4.813 4.340 -0.059 0.000 0.211 5 L C -0.784 176.031 176.870 -0.092 0.000 1.043 5 L CA 1.368 56.167 54.840 -0.068 0.000 0.881 5 L CB 2.225 44.240 42.059 -0.075 0.000 1.361 5 L HN -0.030 8.169 8.230 -0.053 0.000 0.484 6 A N -0.898 121.871 122.820 -0.084 0.000 2.416 6 A HA 0.055 4.280 4.320 -0.158 0.000 0.252 6 A C 0.519 178.087 177.584 -0.026 0.000 1.353 6 A CA 0.235 52.220 52.037 -0.088 0.000 0.996 6 A CB -0.846 18.112 19.000 -0.070 0.000 0.961 6 A HN -0.672 7.686 8.150 -0.069 -0.249 0.523 7 S N 0.310 116.000 115.700 -0.016 0.000 3.456 7 S HA -0.122 4.354 4.470 0.010 0.000 0.229 7 S C -0.096 174.543 174.600 0.065 0.000 1.416 7 S CA 0.004 58.212 58.200 0.014 0.000 1.197 7 S CB -1.655 61.544 63.200 -0.002 0.000 1.201 7 S HN 0.086 8.227 8.310 -0.036 0.147 0.479 8 G N 1.078 109.949 108.800 0.118 0.000 2.298 8 G HA2 -0.341 3.784 3.960 0.275 0.000 0.287 8 G HA3 -0.341 3.702 3.960 0.140 0.000 0.287 8 G C -0.552 174.558 174.900 0.349 0.000 1.075 8 G CA 0.575 45.804 45.100 0.215 0.000 0.960 8 G HN -0.201 8.059 8.290 0.097 0.088 0.502 9 F N -4.196 115.753 119.950 -0.001 0.000 3.039 9 F HA -0.371 4.156 4.527 -0.001 0.000 0.287 9 F C -0.318 175.483 175.800 0.002 0.000 0.956 9 F CA 0.685 58.685 58.000 0.000 0.000 0.971 9 F CB -2.486 36.515 39.000 0.002 0.000 0.943 9 F HN -0.153 8.271 8.300 0.206 0.000 0.766 10 G N -1.740 107.117 108.800 0.094 0.000 3.159 10 G HA2 0.271 4.271 3.960 0.066 0.000 0.150 10 G HA3 0.271 4.275 3.960 0.073 0.000 0.150 10 G C -2.722 172.190 174.900 0.020 0.000 1.193 10 G CA 1.052 46.190 45.100 0.063 0.000 1.177 10 G HN -0.750 7.570 8.290 0.050 0.000 0.635 11 V N -0.229 119.697 119.914 0.020 0.000 3.193 11 V HA 0.460 4.727 4.120 -0.012 -0.154 0.237 11 V C -1.476 174.611 176.094 -0.011 0.000 1.447 11 V CA -0.664 61.636 62.300 0.000 0.000 1.227 11 V CB 2.026 33.854 31.823 0.008 0.000 1.040 11 V HN 0.295 8.504 8.190 0.032 0.000 0.458 12 G N -2.843 105.957 108.800 0.001 0.000 2.542 12 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.223 12 G HA3 -0.145 3.911 3.960 -0.043 -0.122 0.223 12 G C -0.103 174.794 174.900 -0.005 0.000 1.041 12 G CA 0.101 45.191 45.100 -0.016 0.000 0.928 12 G HN -0.124 8.178 8.290 0.020 0.000 0.558 13 S N 1.094 116.813 115.700 0.031 0.000 2.362 13 S HA -0.243 4.324 4.470 0.057 -0.063 0.221 13 S C 1.135 175.768 174.600 0.055 0.000 1.032 13 S CA 2.337 60.573 58.200 0.060 0.000 0.973 13 S CB 0.172 63.430 63.200 0.096 0.000 0.849 13 S HN 0.033 8.366 8.310 0.038 0.000 0.465 14 S N 2.280 118.010 115.700 0.049 0.000 2.359 14 S HA -0.336 4.168 4.470 0.056 0.000 0.224 14 S C 1.716 176.342 174.600 0.043 0.000 1.035 14 S CA 3.993 62.221 58.200 0.048 0.000 1.018 14 S CB -0.469 62.757 63.200 0.043 0.000 0.876 14 S HN 0.452 8.790 8.310 0.047 0.000 0.448 15 L N 1.191 122.430 121.223 0.025 0.000 2.017 15 L HA -0.154 4.208 4.340 0.036 0.000 0.208 15 L C 1.402 178.296 176.870 0.039 0.000 1.073 15 L CA 2.653 57.503 54.840 0.018 0.000 0.745 15 L CB -0.215 41.827 42.059 -0.028 0.000 0.894 15 L HN -0.535 7.706 8.230 0.018 0.000 0.432 16 c N -0.665 117.937 118.600 0.003 0.000 2.401 16 c HA -0.441 4.149 4.570 0.034 0.000 0.276 16 c C 1.991 176.114 174.090 0.056 0.000 1.233 16 c CA 2.807 59.145 56.329 0.015 0.000 1.753 16 c CB -2.814 39.661 42.510 -0.058 0.000 2.029 16 c HN -0.433 7.788 8.230 -0.015 0.000 0.478 17 A N -0.002 122.847 122.820 0.049 0.000 1.841 17 A HA -0.413 4.007 4.320 0.040 -0.077 0.214 17 A C 1.547 179.170 177.584 0.067 0.000 1.195 17 A CA 3.245 55.317 52.037 0.058 0.000 0.611 17 A CB -0.700 18.347 19.000 0.078 0.000 0.835 17 A HN 0.215 8.389 8.150 0.049 0.005 0.443 18 A N -1.478 121.387 122.820 0.076 0.000 1.883 18 A HA -0.451 3.911 4.320 0.069 0.000 0.217 18 A C 1.543 179.178 177.584 0.085 0.000 1.186 18 A CA 3.214 55.297 52.037 0.077 0.000 0.624 18 A CB -0.672 18.370 19.000 0.071 0.000 0.822 18 A HN -0.130 8.064 8.150 0.072 0.000 0.444 19 H N -1.463 117.605 119.070 -0.003 0.000 2.352 19 H HA -0.292 4.264 4.556 0.000 0.000 0.299 19 H C 2.280 177.602 175.328 -0.010 0.000 1.097 19 H CA 3.867 59.908 56.048 -0.013 0.000 1.311 19 H CB -0.012 29.728 29.762 -0.038 0.000 1.377 19 H HN 0.324 8.608 8.280 0.193 0.111 0.504 20 c N -0.995 117.481 118.600 -0.206 0.000 2.468 20 c HA -0.131 4.179 4.570 -0.433 0.000 0.277 20 c C 1.841 175.932 174.090 0.000 0.000 1.400 20 c CA 3.291 59.477 56.329 -0.238 0.000 1.770 20 c CB -1.766 40.560 42.510 -0.307 0.000 1.905 20 c HN -0.363 7.773 8.230 -0.002 0.092 0.519 21 L N -0.229 121.009 121.223 0.025 0.000 2.131 21 L HA -0.175 4.481 4.340 0.112 -0.249 0.210 21 L C 2.022 178.928 176.870 0.061 0.000 1.092 21 L CA 2.821 57.708 54.840 0.078 0.000 0.759 21 L CB -0.255 41.856 42.059 0.088 0.000 0.903 21 L HN -0.279 7.809 8.230 0.016 0.152 0.435 22 V N -2.723 117.196 119.914 0.010 0.000 2.295 22 V HA -0.370 3.772 4.120 0.037 0.000 0.246 22 V C 1.243 177.333 176.094 -0.007 0.000 1.049 22 V CA 2.714 65.017 62.300 0.004 0.000 1.024 22 V CB -0.133 31.675 31.823 -0.025 0.000 0.648 22 V HN -0.671 7.488 8.190 -0.020 0.019 0.447 23 K N -2.656 117.716 120.400 -0.046 0.000 2.001 23 K HA -0.178 4.118 4.320 -0.040 0.000 0.208 23 K C 0.869 177.391 176.600 -0.130 0.000 1.048 23 K CA 1.641 57.902 56.287 -0.042 0.000 0.932 23 K CB 0.887 33.402 32.500 0.024 0.000 0.715 23 K HN -0.618 7.497 8.250 -0.085 0.084 0.437 24 G N -5.004 103.651 108.800 -0.241 0.000 2.925 24 G HA2 -0.074 3.526 3.960 -0.600 0.000 0.224 24 G HA3 -0.074 3.315 3.960 -0.952 0.000 0.224 24 G C -1.961 172.149 174.900 -1.317 0.000 1.015 24 G CA -0.196 44.386 45.100 -0.862 0.000 1.026 24 G HN -0.169 8.090 8.290 -0.052 0.000 0.608 25 Y N -1.306 118.700 120.300 -0.491 0.000 2.496 25 Y HA 0.855 5.410 4.550 -0.385 -0.236 0.331 25 Y C -0.125 175.730 175.900 -0.075 0.000 1.140 25 Y CA -2.118 55.803 58.100 -0.297 0.000 1.166 25 Y CB 3.178 41.533 38.460 -0.175 0.000 1.249 25 Y HN -0.051 8.211 8.280 -0.029 0.000 0.479 26 R N -0.694 119.912 120.500 0.176 0.000 2.552 26 R HA 0.377 4.843 4.340 0.212 0.000 0.314 26 R C -0.291 176.110 176.300 0.168 0.000 1.041 26 R CA -1.693 54.525 56.100 0.196 0.000 1.076 26 R CB -0.210 30.214 30.300 0.206 0.000 1.290 26 R HN 0.379 8.649 8.270 0.169 0.101 0.563 27 G N -4.138 104.765 108.800 0.172 0.000 2.377 27 G HA2 -0.017 4.027 3.960 0.140 0.000 0.297 27 G HA3 -0.017 4.056 3.960 0.188 0.000 0.297 27 G C -2.798 172.167 174.900 0.108 0.000 1.547 27 G CA 0.677 45.872 45.100 0.158 0.000 0.833 27 G HN -0.913 7.409 8.290 0.196 0.086 0.583 28 G N -1.377 107.492 108.800 0.115 0.000 2.761 28 G HA2 0.692 4.678 3.960 -0.181 0.000 0.296 28 G HA3 0.692 4.751 3.960 -0.047 -0.127 0.296 28 G C -2.637 172.318 174.900 0.093 0.000 1.416 28 G CA 0.181 45.271 45.100 -0.017 0.000 1.105 28 G HN -0.175 8.216 8.290 0.170 0.000 0.565 29 Y N -2.189 118.122 120.300 0.018 0.000 2.479 29 Y HA 0.269 4.829 4.550 0.018 0.000 0.338 29 Y C -2.455 173.460 175.900 0.024 0.000 1.055 29 Y CA -2.362 55.754 58.100 0.027 0.000 1.023 29 Y CB 1.925 40.410 38.460 0.042 0.000 1.287 29 Y HN 0.548 8.348 8.280 -0.613 0.112 0.447 30 c N 4.720 123.390 118.600 0.116 0.000 2.325 30 c HA 0.519 5.229 4.570 -0.096 -0.197 0.347 30 c C -0.661 173.518 174.090 0.148 0.000 1.263 30 c CA -0.911 55.436 56.329 0.029 0.000 1.806 30 c CB -0.836 41.664 42.510 -0.015 0.000 2.405 30 c HN 0.479 8.794 8.230 0.141 0.000 0.537 31 K N 8.299 128.814 120.400 0.192 0.000 2.443 31 K HA 0.259 4.686 4.320 0.178 0.000 0.252 31 K C -0.739 175.981 176.600 0.199 0.000 0.933 31 K CA -1.010 55.431 56.287 0.257 0.000 0.792 31 K CB 2.577 35.316 32.500 0.398 0.000 1.185 31 K HN 0.755 9.063 8.250 0.096 0.000 0.425 32 N N 5.922 124.695 118.700 0.120 0.000 2.747 32 N HA -0.291 4.485 4.740 0.060 0.000 0.249 32 N C -1.135 174.399 175.510 0.040 0.000 1.107 32 N CA 1.317 54.418 53.050 0.085 0.000 0.707 32 N CB -1.614 36.944 38.487 0.120 0.000 1.054 32 N HN 0.703 9.144 8.380 0.102 0.000 0.555 33 K N -9.446 110.962 120.400 0.012 0.000 3.160 33 K HA -0.448 3.854 4.320 -0.030 0.000 0.280 33 K C -1.648 174.903 176.600 -0.081 0.000 1.154 33 K CA 0.870 57.140 56.287 -0.029 0.000 0.822 33 K CB -2.506 29.981 32.500 -0.022 0.000 1.239 33 K HN 0.243 8.491 8.250 0.029 0.019 0.489 34 I N -2.610 117.875 120.570 -0.143 0.000 2.569 34 I HA 0.100 4.120 4.170 -0.250 0.000 0.290 34 I C -0.878 174.904 176.117 -0.558 0.000 1.088 34 I CA -1.681 59.419 61.300 -0.334 0.000 1.047 34 I CB 3.764 41.536 38.000 -0.380 0.000 1.237 34 I HN -0.576 7.435 8.210 -0.090 0.145 0.421 35 c N 8.780 127.110 118.600 -0.450 0.000 2.610 35 c HA -0.106 4.275 4.570 -0.315 0.000 0.382 35 c C -0.709 173.046 174.090 -0.558 0.000 1.287 35 c CA -0.090 56.000 56.329 -0.398 0.000 1.640 35 c CB -1.917 40.439 42.510 -0.257 0.000 2.335 35 c HN 0.642 8.666 8.230 -0.343 0.000 0.577 36 H N 9.194 128.039 119.070 -0.376 0.000 2.595 36 H HA 0.309 4.646 4.556 -0.365 0.000 0.313 36 H C -0.911 173.942 175.328 -0.792 0.000 1.023 36 H CA -1.144 54.584 56.048 -0.533 0.000 1.218 36 H CB 0.815 30.261 29.762 -0.527 0.000 1.403 36 H HN 0.835 8.735 8.280 -0.451 0.110 0.477 37 c N 4.115 122.435 118.600 -0.467 0.000 2.443 37 c HA 0.147 4.552 4.570 -0.416 -0.085 0.369 37 c C -0.374 173.591 174.090 -0.208 0.000 1.241 37 c CA -0.298 55.738 56.329 -0.488 0.000 2.413 37 c CB 1.012 42.924 42.510 -0.997 0.000 2.451 37 c HN 0.710 8.710 8.230 -0.383 0.000 0.595 38 R N 0.158 120.686 120.500 0.045 0.000 2.725 38 R HA 0.248 4.713 4.340 0.208 0.000 0.277 38 R C -1.589 174.876 176.300 0.275 0.000 0.987 38 R CA -0.841 55.392 56.100 0.221 0.000 0.901 38 R CB 2.952 33.443 30.300 0.319 0.000 1.207 38 R HN 0.681 8.855 8.270 0.036 0.118 0.463 39 D N -1.792 118.731 120.400 0.205 0.000 3.830 39 D HA -0.320 4.374 4.640 0.089 0.000 0.247 39 D C -1.907 174.383 176.300 -0.017 0.000 1.073 39 D CA 1.349 55.421 54.000 0.120 0.000 1.116 39 D CB 0.092 40.974 40.800 0.138 0.000 0.909 39 D HN 0.397 8.877 8.370 0.184 0.000 0.418 40 K N 1.880 122.177 120.400 -0.172 0.000 2.281 40 K HA 0.505 4.393 4.320 -1.032 -0.187 0.272 40 K C -0.323 176.067 176.600 -0.350 0.000 1.048 40 K CA -1.576 54.342 56.287 -0.615 0.000 0.898 40 K CB 0.677 32.758 32.500 -0.700 0.000 1.128 40 K HN -0.331 7.886 8.250 -0.055 0.000 0.460 41 F N 0.000 119.824 119.950 -0.210 0.000 0.000 41 F HA 0.000 4.471 4.527 -0.093 0.000 0.000 41 F CA 0.000 57.926 58.000 -0.123 0.000 0.000 41 F CB 0.000 38.951 39.000 -0.082 0.000 0.000 41 F HN 0.000 7.580 8.300 -1.199 0.000 0.000