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 2ja8_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEc SSKLSLSRTD AVRCKDcGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.581 177.584 -0.005 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 26 T N 0.182 114.735 114.554 -0.003 0.000 0.541 26 T HA -0.005 4.345 4.350 -0.000 0.000 0.774 26 T C 0.030 174.723 174.700 -0.012 0.000 0.992 26 T CA 1.392 63.488 62.100 -0.007 0.000 4.077 26 T CB -0.765 68.096 68.868 -0.012 0.000 2.303 26 T HN 2.170 nan 8.240 nan 0.000 0.398 27 L N -1.527 119.687 121.223 -0.014 0.000 2.741 27 L HA 0.862 5.202 4.340 -0.000 0.000 0.256 27 L C -0.084 176.761 176.870 -0.041 0.000 1.084 27 L CA -1.139 53.688 54.840 -0.022 0.000 1.021 27 L CB 1.271 43.332 42.059 0.003 0.000 1.588 27 L HN 0.541 nan 8.230 nan 0.000 0.368 28 K N -1.426 118.950 120.400 -0.041 0.000 2.938 28 K HA 0.361 4.681 4.320 -0.000 0.000 0.266 28 K C -0.348 176.378 176.600 0.211 0.000 2.385 28 K CA 0.105 56.348 56.287 -0.074 0.000 1.352 28 K CB 0.226 32.448 32.500 -0.462 0.000 2.647 28 K HN 0.611 nan 8.250 nan 0.000 0.385 29 Y N 0.724 121.030 120.300 0.010 0.000 2.654 29 Y HA 0.629 5.179 4.550 -0.000 0.000 0.328 29 Y C 0.630 176.537 175.900 0.012 0.000 1.174 29 Y CA -1.344 56.762 58.100 0.011 0.000 1.293 29 Y CB 1.429 39.896 38.460 0.012 0.000 1.464 29 Y HN -0.031 nan 8.280 nan 0.000 0.559 30 I N 0.031 120.719 120.570 0.197 0.000 3.004 30 I HA 0.170 4.340 4.170 -0.000 0.000 0.305 30 I C -1.351 174.815 176.117 0.082 0.000 1.312 30 I CA -0.796 60.568 61.300 0.107 0.000 0.992 30 I CB 2.303 40.346 38.000 0.070 0.000 1.282 30 I HN 0.542 nan 8.210 nan 0.000 0.449 31 C N 2.765 122.105 119.300 0.067 0.000 2.514 31 C HA 0.542 5.001 4.460 -0.000 0.000 0.392 31 C C 1.740 176.749 174.990 0.033 0.000 1.294 31 C CA 0.069 59.125 59.018 0.063 0.000 1.957 31 C CB 0.458 28.238 27.740 0.068 0.000 2.541 31 C HN 0.944 nan 8.230 nan 0.000 0.569 32 A N 3.578 126.407 122.820 0.016 0.000 2.121 32 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 32 A C 1.766 179.322 177.584 -0.046 0.000 1.154 32 A CA 1.855 53.879 52.037 -0.022 0.000 0.679 32 A CB -0.152 18.822 19.000 -0.042 0.000 0.795 32 A HN 0.977 nan 8.150 nan 0.000 0.458 33 E N -1.825 118.347 120.200 -0.046 0.000 2.713 33 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 33 E C 1.009 177.607 176.600 -0.003 0.000 0.935 33 E CA 0.435 56.802 56.400 -0.054 0.000 1.273 33 E CB 0.174 29.793 29.700 -0.135 0.000 1.221 33 E HN 0.627 nan 8.360 nan 0.000 0.547 34 c N 2.699 121.318 118.600 0.033 0.000 2.554 34 c HA 0.317 4.887 4.570 -0.000 0.000 0.434 34 c C 1.049 175.161 174.090 0.038 0.000 1.316 34 c CA -1.175 55.181 56.329 0.044 0.000 1.671 34 c CB -2.303 40.249 42.510 0.070 0.000 2.172 34 c HN 0.206 nan 8.230 nan 0.000 0.601 35 S N 1.262 116.978 115.700 0.026 0.000 2.980 35 S HA 0.071 4.541 4.470 -0.000 0.000 0.324 35 S C 0.301 174.918 174.600 0.029 0.000 0.784 35 S CA 0.733 58.949 58.200 0.027 0.000 2.221 35 S CB -1.333 61.877 63.200 0.017 0.000 1.225 35 S HN 1.159 nan 8.310 nan 0.000 0.692 36 S N 1.569 117.290 115.700 0.036 0.000 2.659 36 S HA 0.445 4.915 4.470 -0.000 0.000 0.312 36 S C -0.472 174.149 174.600 0.036 0.000 1.114 36 S CA -1.291 56.928 58.200 0.031 0.000 1.063 36 S CB 0.848 64.065 63.200 0.029 0.000 0.996 36 S HN 0.587 nan 8.310 nan 0.000 0.478 37 K N 2.067 122.485 120.400 0.029 0.000 2.476 37 K HA -0.079 4.241 4.320 -0.000 0.000 0.273 37 K C 0.178 176.791 176.600 0.021 0.000 1.056 37 K CA 0.008 56.311 56.287 0.027 0.000 1.150 37 K CB 0.098 32.606 32.500 0.013 0.000 0.838 37 K HN 0.565 nan 8.250 nan 0.000 0.486 38 L N 2.356 123.596 121.223 0.028 0.000 2.985 38 L HA 0.265 4.605 4.340 -0.000 0.000 0.177 38 L C -0.140 176.696 176.870 -0.056 0.000 1.387 38 L CA 1.150 55.997 54.840 0.011 0.000 0.982 38 L CB 0.008 42.103 42.059 0.060 0.000 1.376 38 L HN 0.877 nan 8.230 nan 0.000 0.603 39 S N -1.647 113.968 115.700 -0.142 0.000 3.054 39 S HA 0.044 4.514 4.470 -0.000 0.000 0.850 39 S C -0.813 173.647 174.600 -0.234 0.000 0.982 39 S CA 0.291 58.301 58.200 -0.316 0.000 1.324 39 S CB -1.113 61.965 63.200 -0.203 0.000 0.940 39 S HN 0.650 nan 8.310 nan 0.000 0.242 40 L N 1.708 122.750 121.223 -0.302 0.000 2.861 40 L HA 0.744 5.084 4.340 -0.000 0.000 0.288 40 L C 0.041 176.844 176.870 -0.113 0.000 0.892 40 L CA -0.231 54.527 54.840 -0.136 0.000 1.076 40 L CB 0.978 43.013 42.059 -0.041 0.000 1.642 40 L HN 1.284 nan 8.230 nan 0.000 0.344 41 S N -1.291 114.392 115.700 -0.029 0.000 3.497 41 S HA 0.538 5.008 4.470 -0.000 0.000 0.319 41 S C -1.137 173.481 174.600 0.031 0.000 1.195 41 S CA -1.023 57.178 58.200 0.000 0.000 1.118 41 S CB 1.211 64.403 63.200 -0.013 0.000 1.495 41 S HN 0.487 nan 8.310 nan 0.000 0.655 42 R N 1.068 121.582 120.500 0.024 0.000 2.543 42 R HA 0.535 4.875 4.340 -0.000 0.000 0.277 42 R C 0.349 176.661 176.300 0.021 0.000 1.074 42 R CA 0.789 56.904 56.100 0.026 0.000 1.076 42 R CB -0.233 30.079 30.300 0.019 0.000 0.993 42 R HN 0.820 nan 8.270 nan 0.000 0.459 43 T N -0.417 114.150 114.554 0.023 0.000 9.270 43 T HA -0.187 4.163 4.350 -0.000 0.000 0.360 43 T C 0.382 175.093 174.700 0.018 0.000 1.823 43 T CA 1.750 63.861 62.100 0.018 0.000 2.748 43 T CB -0.924 67.951 68.868 0.012 0.000 2.671 43 T HN 0.752 nan 8.240 nan 0.000 1.169 44 D N 2.071 122.484 120.400 0.022 0.000 2.396 44 D HA 0.421 5.061 4.640 -0.000 0.000 0.255 44 D C 1.344 177.661 176.300 0.028 0.000 1.224 44 D CA 1.016 55.029 54.000 0.021 0.000 0.894 44 D CB -0.634 40.177 40.800 0.018 0.000 0.939 44 D HN 0.968 nan 8.370 nan 0.000 0.506 45 A N -0.733 122.103 122.820 0.028 0.000 6.069 45 A HA -0.282 4.038 4.320 -0.000 0.000 0.278 45 A C 0.344 177.955 177.584 0.044 0.000 2.017 45 A CA 0.737 52.791 52.037 0.028 0.000 0.717 45 A CB -0.576 18.436 19.000 0.020 0.000 1.159 45 A HN 0.299 nan 8.150 nan 0.000 0.378 46 V N 0.597 120.535 119.914 0.040 0.000 2.637 46 V HA 0.393 4.513 4.120 -0.000 0.000 0.296 46 V C 0.373 176.495 176.094 0.048 0.000 1.118 46 V CA 0.281 62.614 62.300 0.055 0.000 1.230 46 V CB -0.055 31.793 31.823 0.041 0.000 1.360 46 V HN 0.809 nan 8.190 nan 0.000 0.620 47 R N -0.052 120.475 120.500 0.045 0.000 3.055 47 R HA 0.835 5.175 4.340 -0.000 0.000 0.231 47 R C -0.858 175.469 176.300 0.045 0.000 1.443 47 R CA -0.496 55.624 56.100 0.033 0.000 1.063 47 R CB 1.882 32.189 30.300 0.011 0.000 1.514 47 R HN 0.450 nan 8.270 nan 0.000 0.510 48 C N 0.117 119.437 119.300 0.032 0.000 3.044 48 C HA 0.441 4.901 4.460 -0.000 0.000 0.315 48 C C -1.075 173.928 174.990 0.020 0.000 1.320 48 C CA -0.895 58.146 59.018 0.038 0.000 1.582 48 C CB 1.668 29.442 27.740 0.057 0.000 2.039 48 C HN 0.561 nan 8.230 nan 0.000 0.466 49 K N 3.086 123.500 120.400 0.022 0.000 2.166 49 K HA 0.226 4.546 4.320 -0.000 0.000 0.273 49 K C 0.284 176.891 176.600 0.011 0.000 1.095 49 K CA 1.207 57.502 56.287 0.013 0.000 0.985 49 K CB -0.149 32.358 32.500 0.013 0.000 1.172 49 K HN 0.911 nan 8.250 nan 0.000 0.401 50 D N -0.001 120.399 120.400 0.001 0.000 3.621 50 D HA -0.219 4.421 4.640 -0.000 0.000 0.218 50 D C -0.661 175.625 176.300 -0.024 0.000 0.921 50 D CA 1.633 55.629 54.000 -0.006 0.000 2.207 50 D CB -1.198 39.605 40.800 0.005 0.000 1.206 50 D HN 0.620 nan 8.370 nan 0.000 0.525 51 c N 2.550 121.147 118.600 -0.004 0.000 2.662 51 c HA 0.659 5.229 4.570 -0.000 0.000 0.402 51 c C 2.245 176.265 174.090 -0.117 0.000 1.397 51 c CA -0.128 56.186 56.329 -0.026 0.000 1.575 51 c CB -0.553 42.033 42.510 0.127 0.000 2.406 51 c HN 0.529 nan 8.230 nan 0.000 0.609 52 G N 2.931 111.558 108.800 -0.289 0.000 2.739 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 52 G C 0.598 175.387 174.900 -0.185 0.000 1.298 52 G CA 0.631 45.580 45.100 -0.253 0.000 0.804 52 G HN 0.989 nan 8.290 nan 0.000 0.623 53 H N 0.777 119.851 119.070 0.008 0.000 1.621 53 H HA -0.121 4.435 4.556 0.000 0.000 0.310 53 H C 0.935 176.268 175.328 0.008 0.000 0.751 53 H CA 0.950 57.002 56.048 0.007 0.000 1.047 53 H CB -0.584 29.182 29.762 0.006 0.000 1.452 53 H HN 0.474 nan 8.280 nan 0.000 0.236 54 R N 2.989 123.538 120.500 0.082 0.000 2.526 54 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 54 R C 1.910 178.236 176.300 0.044 0.000 1.250 54 R CA 0.162 56.292 56.100 0.052 0.000 1.227 54 R CB -0.069 30.248 30.300 0.029 0.000 1.109 54 R HN 0.567 nan 8.270 nan 0.000 0.499 55 I N -1.008 119.599 120.570 0.062 0.000 2.265 55 I HA -0.065 4.105 4.170 -0.000 0.000 0.225 55 I C 0.670 176.784 176.117 -0.006 0.000 1.061 55 I CA 0.339 61.653 61.300 0.023 0.000 1.357 55 I CB -0.591 37.422 38.000 0.022 0.000 1.150 55 I HN 0.050 nan 8.210 nan 0.000 0.402 56 L N 1.434 122.660 121.223 0.005 0.000 2.626 56 L HA -0.128 4.212 4.340 -0.000 0.000 0.619 56 L C 0.045 176.860 176.870 -0.091 0.000 1.001 56 L CA -0.281 54.549 54.840 -0.016 0.000 1.326 56 L CB -1.132 40.916 42.059 -0.018 0.000 1.890 56 L HN 0.404 nan 8.230 nan 0.000 0.909 57 L N 2.693 123.887 121.223 -0.047 0.000 2.776 57 L HA 0.271 4.611 4.340 -0.000 0.000 0.165 57 L C 1.389 178.202 176.870 -0.096 0.000 1.145 57 L CA 0.124 54.927 54.840 -0.062 0.000 1.230 57 L CB 0.097 42.147 42.059 -0.014 0.000 2.044 57 L HN 0.644 nan 8.230 nan 0.000 0.484 58 K N -0.683 119.702 120.400 -0.025 0.000 2.586 58 K HA 0.271 4.591 4.320 -0.000 0.000 0.198 58 K C -0.570 176.093 176.600 0.105 0.000 1.170 58 K CA 0.296 56.606 56.287 0.039 0.000 1.069 58 K CB 0.920 33.401 32.500 -0.032 0.000 0.944 58 K HN 0.642 nan 8.250 nan 0.000 0.572 59 A N 1.885 124.751 122.820 0.076 0.000 2.382 59 A HA -0.247 4.073 4.320 -0.000 0.000 0.556 59 A C 0.066 177.685 177.584 0.059 0.000 1.417 59 A CA 0.882 52.959 52.037 0.067 0.000 1.622 59 A CB -0.555 18.491 19.000 0.077 0.000 2.542 59 A HN 0.652 nan 8.150 nan 0.000 0.496 60 R N 0.609 121.137 120.500 0.046 0.000 2.950 60 R HA 0.176 4.516 4.340 -0.000 0.000 0.277 60 R C 0.313 176.640 176.300 0.045 0.000 0.984 60 R CA 1.321 57.447 56.100 0.045 0.000 1.163 60 R CB 0.056 30.381 30.300 0.042 0.000 1.094 60 R HN 0.867 nan 8.270 nan 0.000 0.482 61 T N 2.181 116.761 114.554 0.043 0.000 2.875 61 T HA 0.159 4.509 4.350 -0.000 0.000 0.284 61 T C 0.772 175.493 174.700 0.034 0.000 0.995 61 T CA -0.788 61.334 62.100 0.038 0.000 1.060 61 T CB 1.662 70.550 68.868 0.033 0.000 0.967 61 T HN 0.446 nan 8.240 nan 0.000 0.476 62 K N 1.369 121.786 120.400 0.028 0.000 2.057 62 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 62 K C 0.898 177.513 176.600 0.025 0.000 1.049 62 K CA 0.887 57.188 56.287 0.025 0.000 0.931 62 K CB -0.061 32.450 32.500 0.019 0.000 0.714 62 K HN 0.570 nan 8.250 nan 0.000 0.440 63 R N 2.169 122.683 120.500 0.022 0.000 2.502 63 R HA 0.014 4.354 4.340 -0.000 0.000 0.292 63 R C -0.502 175.815 176.300 0.028 0.000 0.998 63 R CA -0.052 56.060 56.100 0.020 0.000 1.056 63 R CB -0.421 29.887 30.300 0.014 0.000 0.939 63 R HN 0.008 nan 8.270 nan 0.000 0.411 64 L N 3.490 124.732 121.223 0.031 0.000 2.455 64 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 64 L C 0.476 177.374 176.870 0.048 0.000 1.174 64 L CA -0.675 54.193 54.840 0.047 0.000 0.869 64 L CB 0.414 42.500 42.059 0.045 0.000 1.130 64 L HN 0.493 nan 8.230 nan 0.000 0.474 65 V N 0.991 120.957 119.914 0.086 0.000 2.439 65 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 65 V C -0.149 176.011 176.094 0.111 0.000 1.039 65 V CA -0.781 61.553 62.300 0.056 0.000 0.913 65 V CB 1.300 33.185 31.823 0.103 0.000 0.983 65 V HN 0.892 nan 8.190 nan 0.000 0.460 66 Q N 2.453 122.236 119.800 -0.029 0.000 2.245 66 Q HA 0.639 4.979 4.340 -0.000 0.000 0.256 66 Q C -1.850 174.092 176.000 -0.097 0.000 0.942 66 Q CA -0.557 55.272 55.803 0.043 0.000 0.896 66 Q CB 1.705 30.444 28.738 0.001 0.000 1.272 66 Q HN 0.754 nan 8.270 nan 0.000 0.442 67 F N 0.677 120.628 119.950 0.001 0.000 2.618 67 F HA 0.346 4.873 4.527 -0.000 0.000 0.332 67 F C -0.457 175.344 175.800 0.001 0.000 1.061 67 F CA -0.924 57.076 58.000 0.001 0.000 0.974 67 F CB 1.629 40.630 39.000 0.001 0.000 1.310 67 F HN 0.498 nan 8.300 nan 0.000 0.491 68 E N 0.059 120.380 120.200 0.203 0.000 2.259 68 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 68 E C -0.020 176.650 176.600 0.117 0.000 1.027 68 E CA -0.327 56.139 56.400 0.111 0.000 0.838 68 E CB 1.318 31.061 29.700 0.071 0.000 1.066 68 E HN 0.618 nan 8.360 nan 0.000 0.401 69 A N 3.423 126.288 122.820 0.074 0.000 2.208 69 A HA 0.061 4.381 4.320 -0.000 0.000 0.209 69 A C 0.636 178.243 177.584 0.038 0.000 1.161 69 A CA 0.384 52.453 52.037 0.053 0.000 0.782 69 A CB -0.015 19.008 19.000 0.038 0.000 0.816 69 A HN 0.391 nan 8.150 nan 0.000 0.477 70 R N 0.000 120.523 120.500 0.039 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.029 0.000 0.921 70 R CB 0.000 30.314 30.300 0.024 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535