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 2wwq_1_4 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 4 I N -1.306 119.266 120.570 0.003 0.000 3.564 4 I HA 0.470 4.640 4.170 0.000 0.000 0.294 4 I C 0.789 176.908 176.117 0.003 0.000 1.289 4 I CA -0.326 60.976 61.300 0.002 0.000 1.325 4 I CB 0.001 38.002 38.000 0.002 0.000 1.039 4 I HN -0.132 nan 8.210 nan 0.000 0.474 5 R N 2.354 122.857 120.500 0.004 0.000 2.410 5 R HA 0.503 4.843 4.340 0.000 0.000 0.288 5 R C -0.446 175.856 176.300 0.004 0.000 1.051 5 R CA -0.227 55.876 56.100 0.005 0.000 1.021 5 R CB 1.087 31.392 30.300 0.008 0.000 1.032 5 R HN 0.386 nan 8.270 nan 0.000 0.481 6 E N 1.582 121.784 120.200 0.003 0.000 2.336 6 E HA 0.280 4.630 4.350 0.000 0.000 0.267 6 E C -0.904 175.696 176.600 0.001 0.000 0.906 6 E CA -0.994 55.406 56.400 0.000 0.000 0.781 6 E CB 2.339 32.038 29.700 -0.003 0.000 1.261 6 E HN 0.242 nan 8.360 nan 0.000 0.436 7 K N 1.040 121.439 120.400 -0.002 0.000 2.168 7 K HA 0.508 4.828 4.320 0.000 0.000 0.258 7 K C -0.388 176.205 176.600 -0.011 0.000 1.010 7 K CA -0.183 56.102 56.287 -0.003 0.000 0.929 7 K CB 0.883 33.379 32.500 -0.005 0.000 0.998 7 K HN 0.371 nan 8.250 nan 0.000 0.479 8 I N 0.659 121.224 120.570 -0.008 0.000 2.913 8 I HA 0.247 4.417 4.170 0.000 0.000 0.302 8 I C -1.505 174.601 176.117 -0.018 0.000 1.246 8 I CA -0.906 60.386 61.300 -0.013 0.000 1.010 8 I CB 2.175 40.178 38.000 0.005 0.000 1.259 8 I HN 0.500 nan 8.210 nan 0.000 0.434 9 K N 6.736 127.106 120.400 -0.050 0.000 2.292 9 K HA 0.551 4.871 4.320 0.000 0.000 0.257 9 K C -1.352 175.273 176.600 0.042 0.000 0.940 9 K CA -0.651 55.604 56.287 -0.053 0.000 0.811 9 K CB 2.269 34.600 32.500 -0.281 0.000 1.120 9 K HN 0.453 nan 8.250 nan 0.000 0.428 10 L N 3.527 124.848 121.223 0.163 0.000 2.270 10 L HA 0.260 4.600 4.340 0.000 0.000 0.286 10 L C -0.208 176.893 176.870 0.384 0.000 1.059 10 L CA -0.819 54.159 54.840 0.230 0.000 0.839 10 L CB 1.243 43.421 42.059 0.198 0.000 1.221 10 L HN 0.351 nan 8.230 nan 0.000 0.431 11 V N 3.004 123.049 119.914 0.218 0.000 2.732 11 V HA 0.208 4.328 4.120 0.000 0.000 0.297 11 V C 0.596 176.608 176.094 -0.135 0.000 1.060 11 V CA -0.136 62.250 62.300 0.144 0.000 1.038 11 V CB 2.034 33.892 31.823 0.059 0.000 1.003 11 V HN 0.770 nan 8.190 nan 0.000 0.481 12 S N 3.850 119.330 115.700 -0.367 0.000 2.549 12 S HA 0.155 4.625 4.470 0.000 0.000 0.279 12 S C 0.730 175.068 174.600 -0.437 0.000 1.321 12 S CA -0.283 57.400 58.200 -0.862 0.000 1.054 12 S CB 1.185 64.111 63.200 -0.457 0.000 0.899 12 S HN 0.833 nan 8.310 nan 0.000 0.497 13 S N 1.573 117.010 115.700 -0.438 0.000 2.602 13 S HA 0.335 4.805 4.470 0.000 0.000 0.240 13 S C 0.587 175.089 174.600 -0.163 0.000 0.992 13 S CA -0.478 57.600 58.200 -0.203 0.000 0.971 13 S CB 0.302 63.425 63.200 -0.129 0.000 0.855 13 S HN 0.829 nan 8.310 nan 0.000 0.481 14 A N 1.188 123.880 122.820 -0.212 0.000 2.386 14 A HA 0.616 4.936 4.320 0.000 0.000 0.248 14 A C 0.788 178.299 177.584 -0.121 0.000 1.082 14 A CA -0.188 51.758 52.037 -0.153 0.000 0.789 14 A CB 0.060 18.947 19.000 -0.188 0.000 1.025 14 A HN 0.387 nan 8.150 nan 0.000 0.490 15 G N 0.476 109.228 108.800 -0.080 0.000 2.621 15 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 15 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 15 G C -0.106 174.769 174.900 -0.042 0.000 0.893 15 G CA 0.624 45.692 45.100 -0.053 0.000 1.486 15 G HN 1.020 nan 8.290 nan 0.000 0.477 16 T N 0.118 114.654 114.554 -0.029 0.000 2.786 16 T HA 0.476 4.826 4.350 0.000 0.000 0.316 16 T C 1.363 176.088 174.700 0.042 0.000 1.503 16 T CA 0.416 62.514 62.100 -0.003 0.000 1.019 16 T CB 0.970 69.830 68.868 -0.013 0.000 1.415 16 T HN 0.448 nan 8.240 nan 0.000 0.496 17 G N 0.810 109.644 108.800 0.057 0.000 2.484 17 G HA2 -0.004 3.956 3.960 0.000 0.000 0.218 17 G HA3 -0.004 3.956 3.960 0.000 0.000 0.218 17 G C 0.731 175.684 174.900 0.089 0.000 1.130 17 G CA 0.357 45.511 45.100 0.090 0.000 0.784 17 G HN 0.869 nan 8.290 nan 0.000 0.543 18 H N 0.399 119.433 119.070 -0.060 0.000 3.064 18 H HA 0.199 4.755 4.556 0.000 0.000 0.329 18 H C -0.365 175.011 175.328 0.081 0.000 1.020 18 H CA 0.524 56.502 56.048 -0.116 0.000 1.402 18 H CB -0.046 29.688 29.762 -0.045 0.000 1.379 18 H HN 0.194 nan 8.280 nan 0.000 0.594 19 F N 2.901 122.766 119.950 -0.142 0.000 2.685 19 F HA 0.483 5.010 4.527 0.000 0.000 0.315 19 F C -1.746 174.145 175.800 0.150 0.000 1.126 19 F CA -1.271 56.822 58.000 0.155 0.000 0.950 19 F CB 1.070 40.131 39.000 0.101 0.000 1.360 19 F HN 0.294 nan 8.300 nan 0.000 0.469 20 Y N -0.523 120.025 120.300 0.412 0.000 2.534 20 Y HA 0.725 5.275 4.550 0.000 0.000 0.329 20 Y C -0.245 175.819 175.900 0.273 0.000 1.154 20 Y CA -1.118 57.129 58.100 0.244 0.000 1.192 20 Y CB 2.657 41.181 38.460 0.107 0.000 1.275 20 Y HN 0.632 nan 8.280 nan 0.000 0.491 21 T N 0.612 115.365 114.554 0.331 0.000 2.916 21 T HA 0.492 4.842 4.350 0.000 0.000 0.298 21 T C -0.778 174.008 174.700 0.142 0.000 1.031 21 T CA -0.700 61.516 62.100 0.194 0.000 0.993 21 T CB 1.939 70.903 68.868 0.160 0.000 1.045 21 T HN 0.698 nan 8.240 nan 0.000 0.454 22 T N 0.918 115.531 114.554 0.097 0.000 2.661 22 T HA 0.765 5.115 4.350 0.000 0.000 0.305 22 T C -1.120 173.608 174.700 0.047 0.000 1.441 22 T CA -0.225 61.921 62.100 0.078 0.000 0.999 22 T CB 1.342 70.267 68.868 0.094 0.000 1.650 22 T HN 0.899 nan 8.240 nan 0.000 0.489 23 T N 0.148 114.723 114.554 0.036 0.000 2.858 23 T HA 0.911 5.261 4.350 0.000 0.000 0.285 23 T C -1.183 173.530 174.700 0.022 0.000 1.052 23 T CA -0.757 61.357 62.100 0.024 0.000 1.009 23 T CB 1.970 70.849 68.868 0.019 0.000 1.241 23 T HN 0.743 nan 8.240 nan 0.000 0.542 24 K N 0.282 120.691 120.400 0.015 0.000 2.622 24 K HA 0.463 4.783 4.320 0.000 0.000 0.273 24 K C -2.226 174.379 176.600 0.009 0.000 0.957 24 K CA -0.483 55.812 56.287 0.013 0.000 0.861 24 K CB 1.611 34.119 32.500 0.012 0.000 1.405 24 K HN 0.723 nan 8.250 nan 0.000 0.406 25 N N 2.467 121.172 118.700 0.008 0.000 2.424 25 N HA 0.351 5.091 4.740 0.000 0.000 0.271 25 N C -0.809 174.704 175.510 0.005 0.000 0.985 25 N CA -0.264 52.789 53.050 0.006 0.000 0.921 25 N CB 1.048 39.538 38.487 0.006 0.000 1.149 25 N HN 0.637 nan 8.380 nan 0.000 0.492 26 K N 2.577 122.980 120.400 0.004 0.000 2.437 26 K HA 0.244 4.564 4.320 0.000 0.000 0.205 26 K C 0.153 176.755 176.600 0.002 0.000 1.026 26 K CA 0.139 56.428 56.287 0.003 0.000 1.153 26 K CB 0.804 33.305 32.500 0.001 0.000 0.863 26 K HN 0.379 nan 8.250 nan 0.000 0.502 27 R N -0.352 120.149 120.500 0.003 0.000 2.549 27 R HA 0.046 4.386 4.340 0.000 0.000 0.399 27 R C 0.295 176.597 176.300 0.003 0.000 0.964 27 R CA 0.261 56.362 56.100 0.002 0.000 1.173 27 R CB 1.088 31.389 30.300 0.002 0.000 1.535 27 R HN 0.088 nan 8.270 nan 0.000 0.551 28 T N -3.097 111.459 114.554 0.003 0.000 3.407 28 T HA 0.254 4.604 4.350 0.000 0.000 0.308 28 T C 0.088 174.791 174.700 0.004 0.000 0.919 28 T CA -0.473 61.630 62.100 0.004 0.000 0.960 28 T CB 0.277 69.147 68.868 0.004 0.000 1.193 28 T HN 0.018 nan 8.240 nan 0.000 0.568 29 K N 1.617 122.020 120.400 0.005 0.000 2.889 29 K HA 0.270 4.590 4.320 0.000 0.000 0.252 29 K C -2.875 173.728 176.600 0.005 0.000 1.308 29 K CA -1.036 55.254 56.287 0.006 0.000 0.952 29 K CB 1.267 33.771 32.500 0.007 0.000 1.341 29 K HN -0.179 nan 8.250 nan 0.000 0.548 30 P HA -0.189 nan 4.420 nan 0.000 0.222 30 P C -0.402 176.901 177.300 0.004 0.000 1.147 30 P CA 0.808 63.910 63.100 0.004 0.000 0.790 30 P CB -0.007 31.694 31.700 0.003 0.000 0.780 31 E N 0.838 121.041 120.200 0.006 0.000 2.413 31 E HA -0.032 4.318 4.350 0.000 0.000 0.263 31 E C 0.851 177.456 176.600 0.009 0.000 1.015 31 E CA -0.354 56.050 56.400 0.007 0.000 0.916 31 E CB 0.406 30.111 29.700 0.008 0.000 0.947 31 E HN 0.086 nan 8.360 nan 0.000 0.440 32 K N 2.681 123.087 120.400 0.010 0.000 2.288 32 K HA 0.013 4.333 4.320 0.000 0.000 0.201 32 K C 0.094 176.706 176.600 0.019 0.000 1.048 32 K CA 0.215 56.510 56.287 0.012 0.000 0.956 32 K CB -0.170 32.336 32.500 0.011 0.000 0.746 32 K HN 0.471 nan 8.250 nan 0.000 0.461 33 L N 1.077 122.311 121.223 0.020 0.000 0.595 33 L HA -0.210 4.130 4.340 0.000 0.000 0.356 33 L C -1.410 175.481 176.870 0.034 0.000 1.004 33 L CA 1.522 56.377 54.840 0.024 0.000 1.223 33 L CB -0.151 41.922 42.059 0.023 0.000 0.049 33 L HN 0.713 nan 8.230 nan 0.000 0.097 34 E N 4.338 124.560 120.200 0.036 0.000 2.356 34 E HA 0.846 5.196 4.350 0.000 0.000 0.275 34 E C -1.374 175.252 176.600 0.043 0.000 0.904 34 E CA -1.136 55.296 56.400 0.053 0.000 0.757 34 E CB 2.196 31.927 29.700 0.051 0.000 1.232 34 E HN 0.575 nan 8.360 nan 0.000 0.442 35 L N 0.830 122.083 121.223 0.050 0.000 2.479 35 L HA 0.561 4.901 4.340 0.000 0.000 0.255 35 L C -0.563 176.340 176.870 0.055 0.000 1.026 35 L CA -1.184 53.671 54.840 0.026 0.000 0.842 35 L CB 2.559 44.602 42.059 -0.027 0.000 1.444 35 L HN 0.541 nan 8.230 nan 0.000 0.409 36 K N 0.920 121.359 120.400 0.065 0.000 2.106 36 K HA 0.644 4.964 4.320 0.000 0.000 0.246 36 K C -0.852 175.807 176.600 0.097 0.000 0.987 36 K CA -0.346 56.026 56.287 0.141 0.000 0.904 36 K CB 1.627 34.237 32.500 0.184 0.000 1.071 36 K HN 0.476 nan 8.250 nan 0.000 0.453 37 K N 0.377 120.828 120.400 0.084 0.000 3.499 37 K HA 0.298 4.619 4.320 0.000 0.000 0.407 37 K C -2.149 174.172 176.600 -0.465 0.000 0.972 37 K CA -0.667 55.464 56.287 -0.260 0.000 0.764 37 K CB 0.283 32.243 32.500 -0.900 0.000 1.440 37 K HN 0.345 nan 8.250 nan 0.000 0.509 38 F N 1.767 121.412 119.950 -0.508 0.000 2.553 38 F HA 0.394 4.921 4.527 -0.000 0.000 0.335 38 F C -1.321 174.467 175.800 -0.020 0.000 1.148 38 F CA -0.757 57.003 58.000 -0.401 0.000 0.963 38 F CB 1.353 40.159 39.000 -0.324 0.000 1.217 38 F HN 0.392 nan 8.300 nan 0.000 0.441 39 D N 8.153 128.185 120.400 -0.615 0.000 2.317 39 D HA 0.391 5.031 4.640 0.000 0.000 0.234 39 D C -1.994 173.705 176.300 -1.003 0.000 1.112 39 D CA -2.354 51.286 54.000 -0.600 0.000 0.840 39 D CB 1.915 42.470 40.800 -0.409 0.000 1.078 39 D HN 0.226 nan 8.370 nan 0.000 0.486 40 P HA -0.010 nan 4.420 nan 0.000 0.251 40 P C 1.220 178.344 177.300 -0.294 0.000 1.223 40 P CA 0.021 62.865 63.100 -0.427 0.000 0.796 40 P CB 0.493 32.169 31.700 -0.039 0.000 1.068 41 V N 0.764 120.486 119.914 -0.320 0.000 2.407 41 V HA -0.145 3.975 4.120 0.000 0.000 0.248 41 V C 2.403 178.402 176.094 -0.157 0.000 1.055 41 V CA 2.292 64.481 62.300 -0.184 0.000 1.049 41 V CB -0.951 30.776 31.823 -0.161 0.000 0.662 41 V HN 0.111 nan 8.190 nan 0.000 0.455 42 V N -3.286 116.497 119.914 -0.218 0.000 3.477 42 V HA 0.386 4.506 4.120 0.000 0.000 0.297 42 V C 0.957 176.959 176.094 -0.154 0.000 1.433 42 V CA -0.313 61.892 62.300 -0.157 0.000 1.052 42 V CB -0.514 31.212 31.823 -0.161 0.000 0.895 42 V HN 0.532 nan 8.190 nan 0.000 0.438 43 R N 0.342 120.701 120.500 -0.234 0.000 3.266 43 R HA -0.222 4.118 4.340 0.000 0.000 0.245 43 R C 0.095 176.354 176.300 -0.069 0.000 0.941 43 R CA 1.160 57.156 56.100 -0.174 0.000 0.638 43 R CB -1.540 28.821 30.300 0.102 0.000 1.019 43 R HN 0.741 nan 8.270 nan 0.000 0.462 44 Q N -0.511 119.080 119.800 -0.347 0.000 2.421 44 Q HA 0.340 4.680 4.340 0.000 0.000 0.280 44 Q C -1.103 174.810 176.000 -0.144 0.000 1.085 44 Q CA -0.984 54.804 55.803 -0.025 0.000 0.807 44 Q CB 1.230 29.962 28.738 -0.010 0.000 1.405 44 Q HN 0.310 nan 8.270 nan 0.000 0.419 45 H N -0.059 119.132 119.070 0.201 0.000 2.771 45 H HA 0.601 5.157 4.556 0.000 0.000 0.364 45 H C -0.717 174.664 175.328 0.088 0.000 1.133 45 H CA 1.018 57.189 56.048 0.206 0.000 1.423 45 H CB 0.915 30.800 29.762 0.205 0.000 1.425 45 H HN 0.362 nan 8.280 nan 0.000 0.606 46 V N 3.414 123.420 119.914 0.153 0.000 3.279 46 V HA 0.160 4.280 4.120 0.000 0.000 0.281 46 V C -1.179 175.028 176.094 0.187 0.000 1.601 46 V CA -0.882 61.483 62.300 0.109 0.000 1.044 46 V CB 1.761 33.576 31.823 -0.014 0.000 1.205 46 V HN 0.675 nan 8.190 nan 0.000 0.464 47 I N 3.342 123.988 120.570 0.127 0.000 2.720 47 I HA 0.522 4.692 4.170 0.000 0.000 0.287 47 I C -1.390 174.827 176.117 0.167 0.000 1.090 47 I CA 0.371 61.761 61.300 0.148 0.000 1.384 47 I CB 0.985 39.031 38.000 0.077 0.000 1.420 47 I HN 0.583 nan 8.210 nan 0.000 0.575 48 Y N 6.308 126.587 120.300 -0.035 0.000 2.331 48 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 48 Y C -0.101 175.785 175.900 -0.023 0.000 1.020 48 Y CA -0.795 57.279 58.100 -0.044 0.000 1.136 48 Y CB 1.379 39.776 38.460 -0.104 0.000 1.157 48 Y HN 0.521 nan 8.280 nan 0.000 0.444 49 K N 1.688 122.133 120.400 0.074 0.000 2.583 49 K HA 0.510 4.830 4.320 0.000 0.000 0.263 49 K C -0.642 175.994 176.600 0.060 0.000 1.038 49 K CA -0.894 55.426 56.287 0.055 0.000 1.031 49 K CB 0.728 33.238 32.500 0.016 0.000 1.399 49 K HN 0.555 nan 8.250 nan 0.000 0.531 50 E N -1.919 118.303 120.200 0.036 0.000 8.710 50 E HA -0.202 4.148 4.350 0.000 0.000 0.468 50 E C -0.667 175.949 176.600 0.027 0.000 1.162 50 E CA 0.788 57.203 56.400 0.024 0.000 2.026 50 E CB -0.796 28.911 29.700 0.012 0.000 1.008 50 E HN 0.805 nan 8.360 nan 0.000 0.263 51 A N 0.587 123.410 122.820 0.005 0.000 2.340 51 A HA 0.180 4.500 4.320 0.000 0.000 0.213 51 A C 0.139 177.704 177.584 -0.032 0.000 1.299 51 A CA 0.988 53.022 52.037 -0.005 0.000 0.994 51 A CB 0.279 19.276 19.000 -0.005 0.000 1.132 51 A HN 0.438 nan 8.150 nan 0.000 0.519 52 K N 0.000 120.378 120.400 -0.036 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.252 56.287 -0.058 0.000 0.000 52 K CB 0.000 32.436 32.500 -0.107 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000