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 2ipp_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGSCGSCW AFGAVEAISD RIcIHTN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.857 176.870 -0.022 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 1 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 2 P HA 0.298 nan 4.420 nan 0.000 0.271 2 P C 0.376 177.695 177.300 0.032 0.000 1.233 2 P CA -0.383 62.732 63.100 0.025 0.000 0.789 2 P CB 0.766 32.507 31.700 0.068 0.000 0.951 3 A N 0.607 123.447 122.820 0.034 0.000 1.968 3 A HA 0.099 4.419 4.320 0.000 0.000 0.217 3 A C 1.075 178.689 177.584 0.050 0.000 1.169 3 A CA 1.325 53.381 52.037 0.032 0.000 0.638 3 A CB -0.647 18.366 19.000 0.022 0.000 0.812 3 A HN 0.746 nan 8.150 nan 0.000 0.446 4 S N -2.288 113.453 115.700 0.067 0.000 2.548 4 S HA 0.749 5.219 4.470 0.000 0.000 0.286 4 S C -1.070 173.627 174.600 0.162 0.000 1.098 4 S CA -0.672 57.580 58.200 0.086 0.000 0.930 4 S CB 1.697 64.924 63.200 0.045 0.000 1.070 4 S HN 0.590 nan 8.310 nan 0.000 0.480 5 F N 1.363 121.305 119.950 -0.014 0.000 2.615 5 F HA 0.615 5.142 4.527 0.000 0.000 0.312 5 F C -1.983 173.813 175.800 -0.007 0.000 1.119 5 F CA -0.493 57.493 58.000 -0.025 0.000 0.979 5 F CB 2.078 41.066 39.000 -0.019 0.000 1.266 5 F HN 0.775 nan 8.300 nan 0.000 0.444 6 D N 4.074 124.130 120.400 -0.573 0.000 2.479 6 D HA 0.439 5.079 4.640 0.000 0.000 0.246 6 D C 0.476 176.381 176.300 -0.658 0.000 1.336 6 D CA 0.175 53.933 54.000 -0.404 0.000 0.967 6 D CB 1.925 42.593 40.800 -0.219 0.000 1.275 6 D HN 0.718 nan 8.370 nan 0.000 0.577 7 A N 4.307 126.897 122.820 -0.384 0.000 1.997 7 A HA -0.220 4.100 4.320 0.000 0.000 0.221 7 A C 1.926 179.511 177.584 0.001 0.000 1.172 7 A CA 1.291 53.295 52.037 -0.055 0.000 0.645 7 A CB -0.242 18.980 19.000 0.370 0.000 0.813 7 A HN 0.645 nan 8.150 nan 0.000 0.454 8 R N -0.833 119.640 120.500 -0.045 0.000 2.237 8 R HA -0.071 4.269 4.340 0.000 0.000 0.219 8 R C 1.738 178.000 176.300 -0.064 0.000 1.080 8 R CA 1.351 57.442 56.100 -0.014 0.000 0.995 8 R CB -0.105 30.184 30.300 -0.018 0.000 0.875 8 R HN 0.702 nan 8.270 nan 0.000 0.462 9 E N -0.467 119.631 120.200 -0.170 0.000 2.244 9 E HA -0.095 4.255 4.350 0.000 0.000 0.196 9 E C 1.772 178.222 176.600 -0.250 0.000 0.939 9 E CA 0.124 56.413 56.400 -0.186 0.000 0.884 9 E CB 0.251 29.822 29.700 -0.216 0.000 0.850 9 E HN 0.022 nan 8.360 nan 0.000 0.481 10 Q N -0.083 119.454 119.800 -0.440 0.000 2.124 10 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 10 Q C -0.071 175.583 176.000 -0.577 0.000 0.977 10 Q CA 1.157 56.560 55.803 -0.667 0.000 0.850 10 Q CB 0.226 28.255 28.738 -1.182 0.000 0.901 10 Q HN 0.236 nan 8.270 nan 0.000 0.429 11 W N 0.691 121.949 121.300 -0.070 0.000 1.683 11 W HA 0.309 4.969 4.660 0.000 0.000 0.295 11 W C -1.993 174.506 176.519 -0.033 0.000 0.865 11 W CA -1.648 55.678 57.345 -0.031 0.000 2.079 11 W CB 0.941 30.397 29.460 -0.007 0.000 2.263 11 W HN 0.169 nan 8.180 nan 0.000 0.427 12 P HA -0.224 nan 4.420 nan 0.000 0.225 12 P C 1.440 178.784 177.300 0.072 0.000 1.148 12 P CA 1.578 64.715 63.100 0.062 0.000 0.779 12 P CB 0.184 31.894 31.700 0.015 0.000 0.780 13 Q N -0.462 119.398 119.800 0.100 0.000 2.482 13 Q HA -0.015 4.325 4.340 0.000 0.000 0.209 13 Q C -0.017 176.024 176.000 0.068 0.000 0.961 13 Q CA 0.528 56.378 55.803 0.078 0.000 0.945 13 Q CB -0.822 27.965 28.738 0.082 0.000 1.012 13 Q HN 0.179 nan 8.270 nan 0.000 0.515 14 c N 3.478 122.128 118.600 0.083 0.000 2.317 14 c HA 0.365 4.935 4.570 0.000 0.000 0.306 14 c C -1.523 172.594 174.090 0.044 0.000 1.087 14 c CA -1.254 55.103 56.329 0.048 0.000 1.529 14 c CB 0.970 43.496 42.510 0.028 0.000 1.880 14 c HN 0.277 nan 8.230 nan 0.000 0.417 15 P HA -0.103 nan 4.420 nan 0.000 0.222 15 P C 1.593 178.904 177.300 0.019 0.000 1.147 15 P CA 1.531 64.644 63.100 0.022 0.000 0.790 15 P CB -0.128 31.581 31.700 0.015 0.000 0.780 16 T N -3.146 111.415 114.554 0.012 0.000 2.995 16 T HA -0.027 4.323 4.350 0.000 0.000 0.269 16 T C 1.805 176.517 174.700 0.019 0.000 1.091 16 T CA 0.534 62.639 62.100 0.008 0.000 1.128 16 T CB -1.194 67.670 68.868 -0.007 0.000 0.891 16 T HN 0.056 nan 8.240 nan 0.000 0.492 17 I N 1.115 121.703 120.570 0.031 0.000 2.361 17 I HA -0.136 4.034 4.170 0.000 0.000 0.251 17 I C 2.479 178.622 176.117 0.043 0.000 1.133 17 I CA 1.347 62.676 61.300 0.049 0.000 1.413 17 I CB -0.369 37.684 38.000 0.088 0.000 1.073 17 I HN 0.318 nan 8.210 nan 0.000 0.424 18 K N 0.521 120.941 120.400 0.034 0.000 2.356 18 K HA 0.047 4.367 4.320 0.000 0.000 0.195 18 K C 0.807 177.421 176.600 0.023 0.000 1.037 18 K CA 0.001 56.303 56.287 0.025 0.000 1.014 18 K CB 0.078 32.590 32.500 0.019 0.000 0.815 18 K HN 0.313 nan 8.250 nan 0.000 0.507 19 E N 1.902 122.116 120.200 0.024 0.000 2.360 19 E HA 0.044 4.394 4.350 0.000 0.000 0.269 19 E C -0.733 175.887 176.600 0.033 0.000 1.022 19 E CA -0.165 56.250 56.400 0.025 0.000 0.887 19 E CB 0.581 30.294 29.700 0.023 0.000 0.990 19 E HN -0.068 nan 8.360 nan 0.000 0.426 20 I N 5.136 125.725 120.570 0.031 0.000 2.362 20 I HA 0.308 4.478 4.170 0.000 0.000 0.289 20 I C 0.657 176.803 176.117 0.047 0.000 0.994 20 I CA -0.436 60.885 61.300 0.035 0.000 1.158 20 I CB 1.169 39.179 38.000 0.017 0.000 1.315 20 I HN 0.603 nan 8.210 nan 0.000 0.451 21 R N 3.158 123.706 120.500 0.080 0.000 2.527 21 R HA 0.505 4.845 4.340 0.000 0.000 0.243 21 R C -0.700 175.615 176.300 0.024 0.000 1.206 21 R CA -0.843 55.338 56.100 0.135 0.000 1.134 21 R CB 1.003 31.518 30.300 0.359 0.000 1.347 21 R HN 0.458 nan 8.270 nan 0.000 0.580 22 D N 0.380 120.782 120.400 0.004 0.000 2.736 22 D HA 0.028 4.668 4.640 0.000 0.000 0.243 22 D C 0.190 176.282 176.300 -0.345 0.000 1.304 22 D CA -0.294 53.614 54.000 -0.155 0.000 0.934 22 D CB 1.629 42.390 40.800 -0.065 0.000 1.382 22 D HN 0.585 nan 8.370 nan 0.000 0.571 23 Q N 2.794 122.168 119.800 -0.710 0.000 2.378 23 Q HA 0.226 4.566 4.340 0.000 0.000 0.205 23 Q C 1.137 176.971 176.000 -0.278 0.000 0.954 23 Q CA 0.546 55.809 55.803 -0.900 0.000 0.901 23 Q CB 0.151 28.283 28.738 -1.009 0.000 0.981 23 Q HN 0.574 nan 8.270 nan 0.000 0.483 24 G N 1.383 110.072 108.800 -0.185 0.000 2.552 24 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 24 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 24 G C -0.311 174.548 174.900 -0.069 0.000 1.234 24 G CA -0.023 45.027 45.100 -0.085 0.000 0.944 24 G HN 0.360 nan 8.290 nan 0.000 0.568 25 S N 0.135 115.817 115.700 -0.031 0.000 4.183 25 S HA 0.463 4.933 4.470 0.000 0.000 0.195 25 S C -0.007 174.593 174.600 0.000 0.000 1.421 25 S CA 0.531 58.721 58.200 -0.016 0.000 0.920 25 S CB -0.507 62.690 63.200 -0.006 0.000 1.525 25 S HN 1.506 nan 8.310 nan 0.000 0.447 26 C N 0.765 120.061 119.300 -0.006 0.000 3.113 26 C HA 0.627 5.087 4.460 0.000 0.000 0.376 26 C C 0.717 175.729 174.990 0.036 0.000 1.077 26 C CA -0.708 58.329 59.018 0.031 0.000 1.253 26 C CB 0.567 28.336 27.740 0.048 0.000 1.637 26 C HN 0.639 nan 8.230 nan 0.000 0.535 27 G N 3.388 112.244 108.800 0.093 0.000 3.316 27 G HA2 0.340 4.300 3.960 0.000 0.000 0.255 27 G HA3 0.340 4.300 3.960 0.000 0.000 0.255 27 G C 0.808 175.873 174.900 0.276 0.000 0.880 27 G CA 0.505 45.693 45.100 0.145 0.000 1.956 27 G HN 1.347 nan 8.290 nan 0.000 0.634 28 S N -1.174 114.605 115.700 0.132 0.000 2.539 28 S HA -0.084 4.387 4.470 0.000 0.000 0.221 28 S C 2.244 176.775 174.600 -0.115 0.000 0.987 28 S CA 0.370 58.563 58.200 -0.012 0.000 0.929 28 S CB -0.689 62.567 63.200 0.094 0.000 0.832 28 S HN 0.794 nan 8.310 nan 0.000 0.492 29 C N 1.624 120.930 119.300 0.009 0.000 2.403 29 C HA -0.068 4.392 4.460 0.000 0.000 0.282 29 C C 2.623 177.667 174.990 0.089 0.000 1.297 29 C CA 0.409 59.447 59.018 0.033 0.000 1.785 29 C CB -2.123 25.629 27.740 0.019 0.000 1.963 29 C HN 0.870 nan 8.230 nan 0.000 0.507 30 W N 2.078 123.445 121.300 0.112 0.000 2.374 30 W HA 0.119 4.779 4.660 0.000 0.000 0.288 30 W C 2.074 178.647 176.519 0.089 0.000 1.218 30 W CA 1.282 58.676 57.345 0.082 0.000 1.245 30 W CB -1.348 28.144 29.460 0.053 0.000 1.126 30 W HN 0.484 nan 8.180 nan 0.000 0.545 31 A N 0.348 122.671 122.820 -0.829 0.000 1.911 31 A HA 0.074 4.394 4.320 0.000 0.000 0.212 31 A C 1.824 179.190 177.584 -0.365 0.000 1.189 31 A CA 0.662 52.207 52.037 -0.820 0.000 0.639 31 A CB -1.231 17.007 19.000 -1.270 0.000 0.839 31 A HN 0.102 nan 8.150 nan 0.000 0.449 32 F N 0.911 120.662 119.950 -0.333 0.000 2.095 32 F HA -0.061 4.466 4.527 0.000 0.000 0.298 32 F C 2.668 178.405 175.800 -0.106 0.000 1.104 32 F CA 1.258 59.151 58.000 -0.179 0.000 1.232 32 F CB -0.941 37.977 39.000 -0.137 0.000 0.987 32 F HN 0.277 nan 8.300 nan 0.000 0.475 33 G N -0.392 108.476 108.800 0.113 0.000 2.513 33 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 33 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 33 G C 1.886 176.804 174.900 0.030 0.000 1.160 33 G CA 1.217 46.363 45.100 0.076 0.000 0.767 33 G HN 0.502 nan 8.290 nan 0.000 0.571 34 A N 0.426 123.246 122.820 0.000 0.000 1.835 34 A HA 0.027 4.347 4.320 0.000 0.000 0.215 34 A C 2.725 180.269 177.584 -0.066 0.000 1.199 34 A CA 2.983 55.005 52.037 -0.024 0.000 0.615 34 A CB -1.071 17.919 19.000 -0.018 0.000 0.838 34 A HN 1.026 nan 8.150 nan 0.000 0.444 35 V N -1.981 117.853 119.914 -0.134 0.000 2.913 35 V HA -0.145 3.975 4.120 0.000 0.000 0.260 35 V C 1.719 177.746 176.094 -0.110 0.000 1.098 35 V CA 2.330 64.538 62.300 -0.153 0.000 1.121 35 V CB -0.840 30.831 31.823 -0.255 0.000 0.714 35 V HN 0.600 nan 8.190 nan 0.000 0.487 36 E N 1.312 121.468 120.200 -0.073 0.000 2.051 36 E HA 0.078 4.428 4.350 0.000 0.000 0.189 36 E C 2.381 178.969 176.600 -0.019 0.000 0.979 36 E CA 1.235 57.619 56.400 -0.026 0.000 0.803 36 E CB -0.338 29.377 29.700 0.025 0.000 0.761 36 E HN 0.690 nan 8.360 nan 0.000 0.451 37 A N 0.710 123.521 122.820 -0.014 0.000 2.014 37 A HA -0.070 4.250 4.320 0.000 0.000 0.218 37 A C 2.078 179.639 177.584 -0.037 0.000 1.163 37 A CA 0.690 52.719 52.037 -0.013 0.000 0.652 37 A CB -0.354 18.648 19.000 0.003 0.000 0.808 37 A HN 0.117 nan 8.150 nan 0.000 0.449 38 I N -0.475 120.066 120.570 -0.048 0.000 2.233 38 I HA -0.197 3.974 4.170 0.000 0.000 0.243 38 I C 2.689 178.769 176.117 -0.062 0.000 1.093 38 I CA 1.244 62.508 61.300 -0.061 0.000 1.380 38 I CB -0.224 37.738 38.000 -0.065 0.000 1.067 38 I HN 0.222 nan 8.210 nan 0.000 0.413 39 S N 0.705 116.370 115.700 -0.059 0.000 2.359 39 S HA -0.240 4.230 4.470 0.000 0.000 0.223 39 S C 1.631 176.200 174.600 -0.052 0.000 1.039 39 S CA 1.792 59.960 58.200 -0.053 0.000 1.042 39 S CB -0.470 62.701 63.200 -0.049 0.000 0.915 39 S HN 0.437 nan 8.310 nan 0.000 0.439 40 D N 0.974 121.342 120.400 -0.052 0.000 2.106 40 D HA -0.114 4.526 4.640 0.000 0.000 0.191 40 D C 2.128 178.360 176.300 -0.114 0.000 0.997 40 D CA 1.159 55.115 54.000 -0.073 0.000 0.834 40 D CB -0.318 40.446 40.800 -0.060 0.000 0.956 40 D HN 0.346 nan 8.370 nan 0.000 0.448 41 R N 0.028 120.478 120.500 -0.083 0.000 2.148 41 R HA 0.046 4.386 4.340 0.000 0.000 0.227 41 R C 2.586 178.898 176.300 0.020 0.000 1.103 41 R CA 0.292 56.372 56.100 -0.033 0.000 0.983 41 R CB -0.144 30.106 30.300 -0.083 0.000 0.874 41 R HN 0.248 nan 8.270 nan 0.000 0.451 42 I N -0.010 120.539 120.570 -0.036 0.000 2.179 42 I HA -0.388 3.782 4.170 0.000 0.000 0.242 42 I C 2.742 178.848 176.117 -0.019 0.000 1.088 42 I CA 1.119 62.404 61.300 -0.025 0.000 1.357 42 I CB -0.333 37.644 38.000 -0.038 0.000 1.051 42 I HN 0.319 nan 8.210 nan 0.000 0.409 43 c N 1.090 119.661 118.600 -0.049 0.000 2.425 43 c HA -0.135 4.435 4.570 0.000 0.000 0.277 43 c C 2.705 176.728 174.090 -0.110 0.000 1.280 43 c CA 0.757 57.048 56.329 -0.063 0.000 1.744 43 c CB -0.892 41.581 42.510 -0.062 0.000 1.989 43 c HN 0.402 nan 8.230 nan 0.000 0.491 44 I N -0.225 120.221 120.570 -0.208 0.000 2.286 44 I HA -0.133 4.037 4.170 0.000 0.000 0.245 44 I C 2.059 177.984 176.117 -0.319 0.000 1.104 44 I CA 1.635 62.680 61.300 -0.425 0.000 1.397 44 I CB -0.445 37.077 38.000 -0.797 0.000 1.072 44 I HN 0.402 nan 8.210 nan 0.000 0.417 45 H N -1.102 117.878 119.070 -0.150 0.000 2.548 45 H HA 0.080 4.636 4.556 0.000 0.000 0.265 45 H C 0.913 176.213 175.328 -0.046 0.000 0.969 45 H CA 0.284 56.284 56.048 -0.080 0.000 1.155 45 H CB -0.070 29.647 29.762 -0.074 0.000 1.394 45 H HN 0.115 nan 8.280 nan 0.000 0.570 46 T N -0.485 114.088 114.554 0.033 0.000 2.902 46 T HA 0.224 4.574 4.350 0.000 0.000 0.280 46 T C 0.517 175.222 174.700 0.008 0.000 0.992 46 T CA -0.724 61.388 62.100 0.019 0.000 1.015 46 T CB 0.916 69.788 68.868 0.007 0.000 1.044 46 T HN 0.237 nan 8.240 nan 0.000 0.520 47 N N 0.000 118.707 118.700 0.012 0.000 0.000 47 N HA 0.000 4.740 4.740 0.000 0.000 0.000 47 N CA 0.000 53.058 53.050 0.013 0.000 0.000 47 N CB 0.000 38.495 38.487 0.014 0.000 0.000 47 N HN 0.000 nan 8.380 nan 0.000 0.000