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 4cpa_1_I DATA FIRST_RESID 2 DATA SEQUENCE ?HADPIcNKP cKTHDDcSGA WFcQAcWNSA RTcGPYV 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 ? HA 0.000 nan 9999.000 nan 0.000 0.000 2 ? C 0.000 9998.850 9999.000 -0.245 0.000 0.000 2 ? CA 0.000 9998.920 9999.000 -0.136 0.000 0.000 2 ? CB 0.000 9998.880 9999.000 -0.197 0.000 0.000 4 A N -0.096 122.861 122.820 0.229 0.000 3.435 4 A HA -0.010 4.325 4.320 0.025 0.000 0.109 4 A C -1.162 176.788 177.584 0.609 0.000 1.331 4 A CA -0.058 52.229 52.037 0.416 0.000 1.444 4 A CB 0.420 19.588 19.000 0.280 0.000 1.232 4 A HN 0.147 nan 8.150 nan 0.000 0.553 5 D N 0.523 121.079 120.400 0.260 0.000 2.358 5 D HA 0.456 5.111 4.640 0.025 0.000 0.253 5 D C -2.053 174.288 176.300 0.067 0.000 1.288 5 D CA -1.142 52.930 54.000 0.120 0.000 0.950 5 D CB 1.795 42.528 40.800 -0.112 0.000 1.197 5 D HN 0.052 nan 8.370 nan 0.000 0.550 6 P HA -0.071 nan 4.420 nan 0.000 0.217 6 P C 1.700 179.006 177.300 0.010 0.000 1.150 6 P CA 0.591 63.723 63.100 0.053 0.000 0.832 6 P CB 0.547 32.286 31.700 0.065 0.000 0.787 7 I N -1.153 119.414 120.570 -0.005 0.000 2.676 7 I HA -0.076 4.109 4.170 0.025 0.000 0.259 7 I C 1.134 177.195 176.117 -0.095 0.000 1.194 7 I CA 0.208 61.482 61.300 -0.044 0.000 1.473 7 I CB -1.396 36.578 38.000 -0.044 0.000 1.096 7 I HN -0.093 nan 8.210 nan 0.000 0.443 8 c N 3.387 121.925 118.600 -0.103 0.000 2.597 8 c HA -0.021 4.564 4.570 0.025 0.000 0.412 8 c C 1.640 175.639 174.090 -0.152 0.000 1.348 8 c CA 0.243 56.479 56.329 -0.155 0.000 1.769 8 c CB -0.712 41.741 42.510 -0.095 0.000 2.641 8 c HN 0.647 nan 8.230 nan 0.000 0.612 9 N N -0.284 118.291 118.700 -0.207 0.000 2.878 9 N HA -0.179 4.576 4.740 0.025 0.000 0.247 9 N C -0.238 175.198 175.510 -0.122 0.000 1.021 9 N CA 1.521 54.472 53.050 -0.165 0.000 0.873 9 N CB -0.879 37.537 38.487 -0.118 0.000 1.128 9 N HN 0.916 nan 8.380 nan 0.000 0.571 10 K N 2.306 122.632 120.400 -0.122 0.000 2.249 10 K HA 0.332 4.668 4.320 0.025 0.000 0.280 10 K C -2.494 174.051 176.600 -0.092 0.000 1.033 10 K CA -1.169 55.066 56.287 -0.087 0.000 0.946 10 K CB 0.879 33.334 32.500 -0.074 0.000 1.005 10 K HN -0.145 nan 8.250 nan 0.000 0.469 11 P HA 0.008 nan 4.420 nan 0.000 0.271 11 P C -0.573 176.698 177.300 -0.048 0.000 1.233 11 P CA -0.514 62.554 63.100 -0.053 0.000 0.764 11 P CB 0.609 32.288 31.700 -0.035 0.000 0.825 12 c N 4.303 122.872 118.600 -0.053 0.000 2.531 12 c HA 0.610 5.195 4.570 0.025 0.000 0.369 12 c C 1.277 175.356 174.090 -0.019 0.000 1.258 12 c CA -0.180 56.120 56.329 -0.048 0.000 1.876 12 c CB 0.785 43.241 42.510 -0.089 0.000 2.256 12 c HN 0.771 nan 8.230 nan 0.000 0.510 13 K N -0.238 120.162 120.400 -0.001 0.000 2.473 13 K HA 0.212 4.547 4.320 0.025 0.000 0.183 13 K C -0.238 176.391 176.600 0.049 0.000 1.854 13 K CA 0.306 56.606 56.287 0.020 0.000 1.084 13 K CB 0.567 33.077 32.500 0.017 0.000 1.684 13 K HN 0.885 nan 8.250 nan 0.000 0.565 14 T N -1.746 112.848 114.554 0.067 0.000 2.838 14 T HA 0.326 4.691 4.350 0.025 0.000 0.292 14 T C 0.260 175.058 174.700 0.164 0.000 1.113 14 T CA -0.785 61.393 62.100 0.129 0.000 1.008 14 T CB 1.122 70.045 68.868 0.092 0.000 1.259 14 T HN 0.049 nan 8.240 nan 0.000 0.520 15 H N -0.154 118.937 119.070 0.036 0.000 2.551 15 H HA 0.013 4.583 4.556 0.025 0.000 0.266 15 H C 1.315 176.659 175.328 0.026 0.000 0.977 15 H CA 0.508 56.579 56.048 0.038 0.000 1.163 15 H CB 0.467 30.282 29.762 0.088 0.000 1.381 15 H HN 0.575 nan 8.280 nan 0.000 0.581 16 D N 0.869 121.354 120.400 0.142 0.000 2.213 16 D HA -0.101 4.554 4.640 0.025 0.000 0.205 16 D C 1.008 177.338 176.300 0.049 0.000 0.961 16 D CA 0.487 54.537 54.000 0.084 0.000 0.853 16 D CB 0.086 40.931 40.800 0.075 0.000 0.967 16 D HN 0.224 nan 8.370 nan 0.000 0.496 17 D N -0.241 120.182 120.400 0.038 0.000 2.338 17 D HA -0.020 4.635 4.640 0.025 0.000 0.239 17 D C 0.097 176.392 176.300 -0.008 0.000 1.095 17 D CA 0.150 54.157 54.000 0.013 0.000 0.888 17 D CB -0.150 40.656 40.800 0.009 0.000 0.899 17 D HN 0.137 nan 8.370 nan 0.000 0.525 18 c N 1.665 120.260 118.600 -0.008 0.000 2.572 18 c HA 0.150 4.735 4.570 0.025 0.000 0.428 18 c C 1.979 176.065 174.090 -0.006 0.000 1.269 18 c CA -0.718 55.591 56.329 -0.034 0.000 1.640 18 c CB -1.332 41.134 42.510 -0.074 0.000 1.977 18 c HN 0.241 nan 8.230 nan 0.000 0.571 19 S N 1.219 116.923 115.700 0.006 0.000 2.369 19 S HA -0.195 4.290 4.470 0.025 0.000 0.299 19 S C 1.065 175.687 174.600 0.037 0.000 1.123 19 S CA 1.955 60.169 58.200 0.023 0.000 1.430 19 S CB -0.495 62.719 63.200 0.023 0.000 1.297 19 S HN 1.098 nan 8.310 nan 0.000 0.463 20 G N -0.950 107.876 108.800 0.044 0.000 2.374 20 G HA2 0.574 4.549 3.960 0.025 0.000 0.298 20 G HA3 0.574 4.549 3.960 0.025 0.000 0.298 20 G C -0.284 174.680 174.900 0.107 0.000 2.674 20 G CA 0.006 45.150 45.100 0.072 0.000 0.775 20 G HN 0.673 nan 8.290 nan 0.000 0.437 21 A N 3.858 126.713 122.820 0.059 0.000 2.345 21 A HA 0.458 4.793 4.320 0.025 0.000 0.225 21 A C 1.710 179.334 177.584 0.067 0.000 1.243 21 A CA 1.028 53.087 52.037 0.037 0.000 0.875 21 A CB -0.984 17.952 19.000 -0.108 0.000 0.929 21 A HN 2.115 nan 8.150 nan 0.000 0.502 22 W N -2.378 118.974 121.300 0.086 0.000 1.455 22 W HA -0.479 4.187 4.660 0.009 0.000 0.227 22 W C 0.656 177.296 176.519 0.201 0.000 0.940 22 W CA 1.923 59.341 57.345 0.123 0.000 0.467 22 W CB -1.650 27.873 29.460 0.105 0.000 1.918 22 W HN 0.374 nan 8.180 nan 0.000 1.377 23 F N 2.014 121.430 119.950 -0.890 0.000 2.429 23 F HA 0.356 4.900 4.527 0.027 0.000 0.245 23 F C 1.512 177.055 175.800 -0.427 0.000 1.048 23 F CA 1.174 58.675 58.000 -0.832 0.000 1.013 23 F CB -0.843 37.323 39.000 -1.389 0.000 1.141 23 F HN -0.130 nan 8.300 nan 0.000 0.653 24 c N 3.077 121.382 118.600 -0.491 0.000 2.551 24 c HA 0.195 4.780 4.570 0.025 0.000 0.369 24 c C 0.477 174.358 174.090 -0.347 0.000 1.154 24 c CA 0.102 56.142 56.329 -0.482 0.000 1.456 24 c CB -2.293 39.983 42.510 -0.391 0.000 2.037 24 c HN 0.534 nan 8.230 nan 0.000 0.547 25 Q N 1.112 120.695 119.800 -0.363 0.000 2.118 25 Q HA 0.425 4.780 4.340 0.025 0.000 0.219 25 Q C 0.133 175.944 176.000 -0.315 0.000 0.794 25 Q CA -0.136 55.540 55.803 -0.213 0.000 1.035 25 Q CB 0.539 29.264 28.738 -0.022 0.000 1.177 25 Q HN 0.660 nan 8.270 nan 0.000 0.478 26 A N 0.515 122.962 122.820 -0.622 0.000 2.337 26 A HA 0.568 4.903 4.320 0.025 0.000 0.329 26 A C -0.712 176.571 177.584 -0.501 0.000 1.146 26 A CA -0.674 50.925 52.037 -0.730 0.000 0.800 26 A CB 1.265 19.744 19.000 -0.868 0.000 1.220 26 A HN 0.415 nan 8.150 nan 0.000 0.472 27 c N 3.062 121.205 118.600 -0.761 0.000 2.452 27 c HA 0.612 5.197 4.570 0.025 0.000 0.379 27 c C -0.818 173.305 174.090 0.055 0.000 1.275 27 c CA -0.332 55.802 56.329 -0.324 0.000 2.056 27 c CB -0.647 41.719 42.510 -0.240 0.000 2.506 27 c HN 0.681 nan 8.230 nan 0.000 0.560 28 W N 4.690 125.844 121.300 -0.244 0.000 2.291 28 W HA 0.379 5.051 4.660 0.021 0.000 0.312 28 W C 0.775 177.235 176.519 -0.098 0.000 1.061 28 W CA -0.653 56.598 57.345 -0.157 0.000 1.296 28 W CB 0.018 29.393 29.460 -0.142 0.000 1.223 28 W HN 0.663 nan 8.180 nan 0.000 0.421 29 N N 2.043 120.797 118.700 0.090 0.000 2.878 29 N HA 0.007 4.762 4.740 0.025 0.000 0.282 29 N C 0.362 175.897 175.510 0.042 0.000 1.284 29 N CA 0.179 53.262 53.050 0.054 0.000 1.053 29 N CB 0.162 38.671 38.487 0.037 0.000 1.382 29 N HN 0.360 nan 8.380 nan 0.000 0.529 30 S N -2.329 113.414 115.700 0.073 0.000 2.775 30 S HA 0.293 4.778 4.470 0.025 0.000 0.227 30 S C 0.178 174.829 174.600 0.086 0.000 0.845 30 S CA -0.395 57.838 58.200 0.055 0.000 1.407 30 S CB 0.400 63.614 63.200 0.024 0.000 1.259 30 S HN 0.196 nan 8.310 nan 0.000 0.612 31 A N 1.427 124.311 122.820 0.106 0.000 2.822 31 A HA 0.419 4.755 4.320 0.025 0.000 0.208 31 A C -0.121 177.489 177.584 0.043 0.000 1.653 31 A CA -0.741 51.345 52.037 0.082 0.000 1.521 31 A CB 0.019 19.090 19.000 0.119 0.000 1.031 31 A HN 0.175 nan 8.150 nan 0.000 0.756 32 R N 0.870 121.391 120.500 0.034 0.000 4.362 32 R HA 0.061 4.416 4.340 0.025 0.000 0.180 32 R C -0.553 175.724 176.300 -0.039 0.000 0.910 32 R CA 0.741 56.847 56.100 0.011 0.000 0.949 32 R CB -2.255 28.051 30.300 0.009 0.000 1.007 32 R HN 0.302 nan 8.270 nan 0.000 0.402 33 T N 1.345 115.848 114.554 -0.086 0.000 2.991 33 T HA 0.189 4.554 4.350 0.025 0.000 0.303 33 T C -0.311 174.208 174.700 -0.302 0.000 1.015 33 T CA -0.556 61.439 62.100 -0.174 0.000 1.007 33 T CB 1.282 70.034 68.868 -0.193 0.000 1.034 33 T HN 0.499 nan 8.240 nan 0.000 0.446 34 c N 3.501 121.924 118.600 -0.295 0.000 2.523 34 c HA 0.542 5.127 4.570 0.025 0.000 0.406 34 c C 1.438 175.174 174.090 -0.590 0.000 1.449 34 c CA -0.262 55.831 56.329 -0.393 0.000 1.588 34 c CB -1.512 40.837 42.510 -0.268 0.000 2.514 34 c HN 1.034 nan 8.230 nan 0.000 0.606 35 G N 4.459 112.741 108.800 -0.863 0.000 2.725 35 G HA2 0.825 4.800 3.960 0.025 0.000 0.288 35 G HA3 0.825 4.800 3.960 0.025 0.000 0.288 35 G C -3.192 171.238 174.900 -0.783 0.000 1.399 35 G CA -0.874 43.553 45.100 -1.122 0.000 0.859 35 G HN 0.415 nan 8.290 nan 0.000 0.479 36 P HA 0.392 nan 4.420 nan 0.000 0.281 36 P C -1.301 175.865 177.300 -0.224 0.000 1.281 36 P CA -0.737 61.995 63.100 -0.613 0.000 0.811 36 P CB 0.821 31.852 31.700 -1.114 0.000 1.154 37 Y N -0.639 119.644 120.300 -0.028 0.000 2.359 37 Y HA 0.269 4.832 4.550 0.022 0.000 0.334 37 Y C 1.168 177.091 175.900 0.039 0.000 1.058 37 Y CA -0.042 58.097 58.100 0.065 0.000 1.244 37 Y CB 0.183 38.660 38.460 0.030 0.000 1.187 37 Y HN 0.114 nan 8.280 nan 0.000 0.510 38 V N 0.000 120.011 119.914 0.162 0.000 2.409 38 V HA 0.000 4.135 4.120 0.025 0.000 0.244 38 V CA 0.000 62.349 62.300 0.082 0.000 1.235 38 V CB 0.000 31.844 31.823 0.036 0.000 1.184 38 V HN 0.000 nan 8.190 nan 0.000 0.556