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 2ja7_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 0.000 177.580 177.584 -0.006 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 26 T N 0.038 114.589 114.554 -0.005 0.000 0.541 26 T HA 0.003 4.353 4.350 -0.000 0.000 0.774 26 T C 0.001 174.693 174.700 -0.014 0.000 0.992 26 T CA 1.364 63.459 62.100 -0.009 0.000 4.077 26 T CB -0.703 68.156 68.868 -0.014 0.000 2.303 26 T HN 2.190 nan 8.240 nan 0.000 0.398 27 L N -1.796 119.417 121.223 -0.018 0.000 2.852 27 L HA 0.845 5.184 4.340 -0.000 0.000 0.268 27 L C -0.170 176.672 176.870 -0.048 0.000 1.033 27 L CA -1.150 53.674 54.840 -0.027 0.000 1.029 27 L CB 1.275 43.334 42.059 -0.002 0.000 1.598 27 L HN 0.562 nan 8.230 nan 0.000 0.358 28 K N -1.381 118.987 120.400 -0.053 0.000 2.941 28 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 28 K C -0.353 176.362 176.600 0.191 0.000 2.165 28 K CA 0.114 56.346 56.287 -0.090 0.000 1.282 28 K CB 0.264 32.467 32.500 -0.495 0.000 2.449 28 K HN 0.611 nan 8.250 nan 0.000 0.426 29 Y N 0.737 121.043 120.300 0.010 0.000 2.654 29 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 29 Y C 0.625 176.532 175.900 0.011 0.000 1.174 29 Y CA -1.353 56.754 58.100 0.011 0.000 1.293 29 Y CB 1.420 39.887 38.460 0.012 0.000 1.464 29 Y HN -0.042 nan 8.280 nan 0.000 0.559 30 I N 0.078 120.766 120.570 0.197 0.000 3.004 30 I HA 0.165 4.335 4.170 -0.000 0.000 0.305 30 I C -1.341 174.826 176.117 0.082 0.000 1.312 30 I CA -0.803 60.561 61.300 0.107 0.000 0.992 30 I CB 2.320 40.363 38.000 0.071 0.000 1.282 30 I HN 0.554 nan 8.210 nan 0.000 0.449 31 C N 2.889 122.229 119.300 0.067 0.000 2.514 31 C HA 0.535 4.995 4.460 -0.000 0.000 0.392 31 C C 1.751 176.762 174.990 0.035 0.000 1.294 31 C CA 0.089 59.145 59.018 0.063 0.000 1.957 31 C CB 0.426 28.206 27.740 0.067 0.000 2.541 31 C HN 0.947 nan 8.230 nan 0.000 0.569 32 A N 3.630 126.462 122.820 0.020 0.000 2.070 32 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 32 A C 1.804 179.364 177.584 -0.039 0.000 1.159 32 A CA 1.905 53.932 52.037 -0.017 0.000 0.656 32 A CB -0.161 18.817 19.000 -0.037 0.000 0.800 32 A HN 0.976 nan 8.150 nan 0.000 0.453 33 E N -1.698 118.478 120.200 -0.039 0.000 2.520 33 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 33 E C 1.022 177.622 176.600 -0.000 0.000 0.894 33 E CA 0.431 56.803 56.400 -0.047 0.000 1.161 33 E CB 0.134 29.763 29.700 -0.119 0.000 1.137 33 E HN 0.631 nan 8.360 nan 0.000 0.510 34 c N 2.797 121.417 118.600 0.034 0.000 2.554 34 c HA 0.317 4.887 4.570 -0.000 0.000 0.434 34 c C 1.007 175.119 174.090 0.037 0.000 1.316 34 c CA -1.261 55.093 56.329 0.042 0.000 1.671 34 c CB -2.356 40.193 42.510 0.066 0.000 2.172 34 c HN 0.202 nan 8.230 nan 0.000 0.601 35 S N 1.271 116.987 115.700 0.026 0.000 3.139 35 S HA 0.105 4.575 4.470 -0.000 0.000 0.357 35 S C 0.285 174.902 174.600 0.028 0.000 0.831 35 S CA 0.737 58.952 58.200 0.026 0.000 2.150 35 S CB -1.246 61.964 63.200 0.017 0.000 1.191 35 S HN 1.229 nan 8.310 nan 0.000 0.680 36 S N 1.731 117.452 115.700 0.035 0.000 2.707 36 S HA 0.441 4.911 4.470 -0.000 0.000 0.303 36 S C -0.550 174.070 174.600 0.034 0.000 1.132 36 S CA -1.307 56.912 58.200 0.030 0.000 1.046 36 S CB 0.856 64.073 63.200 0.028 0.000 1.004 36 S HN 0.600 nan 8.310 nan 0.000 0.483 37 K N 2.108 122.525 120.400 0.028 0.000 2.476 37 K HA -0.076 4.244 4.320 -0.000 0.000 0.273 37 K C 0.178 176.789 176.600 0.018 0.000 1.056 37 K CA 0.006 56.308 56.287 0.024 0.000 1.150 37 K CB 0.096 32.602 32.500 0.010 0.000 0.838 37 K HN 0.561 nan 8.250 nan 0.000 0.486 38 L N 2.409 123.647 121.223 0.024 0.000 2.985 38 L HA 0.241 4.581 4.340 -0.000 0.000 0.177 38 L C -0.118 176.717 176.870 -0.058 0.000 1.387 38 L CA 1.221 56.066 54.840 0.009 0.000 0.982 38 L CB -0.058 42.037 42.059 0.060 0.000 1.376 38 L HN 0.883 nan 8.230 nan 0.000 0.603 39 S N -1.604 114.008 115.700 -0.147 0.000 3.114 39 S HA 0.022 4.492 4.470 -0.000 0.000 0.851 39 S C -0.764 173.696 174.600 -0.234 0.000 1.015 39 S CA 0.361 58.366 58.200 -0.326 0.000 1.274 39 S CB -1.101 61.973 63.200 -0.211 0.000 0.901 39 S HN 0.651 nan 8.310 nan 0.000 0.248 40 L N 1.679 122.722 121.223 -0.300 0.000 2.741 40 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 40 L C -0.003 176.805 176.870 -0.103 0.000 0.846 40 L CA -0.238 54.525 54.840 -0.129 0.000 1.101 40 L CB 0.937 42.979 42.059 -0.028 0.000 1.649 40 L HN 1.332 nan 8.230 nan 0.000 0.341 41 S N -1.344 114.345 115.700 -0.018 0.000 3.127 41 S HA 0.527 4.997 4.470 -0.000 0.000 0.314 41 S C -1.179 173.444 174.600 0.038 0.000 1.238 41 S CA -1.057 57.149 58.200 0.010 0.000 1.074 41 S CB 1.216 64.411 63.200 -0.008 0.000 1.417 41 S HN 0.487 nan 8.310 nan 0.000 0.597 42 R N 1.092 121.609 120.500 0.029 0.000 2.590 42 R HA 0.493 4.833 4.340 -0.000 0.000 0.274 42 R C 0.409 176.723 176.300 0.023 0.000 1.061 42 R CA 0.877 56.994 56.100 0.029 0.000 1.081 42 R CB -0.382 29.931 30.300 0.021 0.000 0.984 42 R HN 0.817 nan 8.270 nan 0.000 0.448 43 T N -0.405 114.163 114.554 0.024 0.000 8.709 43 T HA -0.187 4.163 4.350 -0.000 0.000 0.337 43 T C 0.339 175.051 174.700 0.020 0.000 1.937 43 T CA 1.761 63.873 62.100 0.019 0.000 2.878 43 T CB -0.918 67.958 68.868 0.013 0.000 2.537 43 T HN 0.746 nan 8.240 nan 0.000 1.198 44 D N 2.015 122.430 120.400 0.024 0.000 2.396 44 D HA 0.430 5.070 4.640 -0.000 0.000 0.255 44 D C 1.353 177.671 176.300 0.031 0.000 1.224 44 D CA 0.990 55.004 54.000 0.024 0.000 0.894 44 D CB -0.653 40.160 40.800 0.022 0.000 0.939 44 D HN 0.955 nan 8.370 nan 0.000 0.506 45 A N -0.680 122.157 122.820 0.029 0.000 6.069 45 A HA -0.284 4.036 4.320 -0.000 0.000 0.278 45 A C 0.388 177.998 177.584 0.043 0.000 2.017 45 A CA 0.805 52.859 52.037 0.028 0.000 0.717 45 A CB -0.559 18.453 19.000 0.020 0.000 1.159 45 A HN 0.311 nan 8.150 nan 0.000 0.378 46 V N 0.511 120.449 119.914 0.039 0.000 2.637 46 V HA 0.379 4.499 4.120 -0.000 0.000 0.296 46 V C 0.416 176.537 176.094 0.045 0.000 1.118 46 V CA 0.276 62.607 62.300 0.052 0.000 1.230 46 V CB -0.073 31.771 31.823 0.036 0.000 1.360 46 V HN 0.807 nan 8.190 nan 0.000 0.620 47 R N -0.129 120.397 120.500 0.043 0.000 3.112 47 R HA 0.830 5.170 4.340 -0.000 0.000 0.227 47 R C -0.811 175.516 176.300 0.045 0.000 1.519 47 R CA -0.475 55.644 56.100 0.032 0.000 1.051 47 R CB 1.769 32.075 30.300 0.010 0.000 1.652 47 R HN 0.446 nan 8.270 nan 0.000 0.517 48 C N 0.051 119.370 119.300 0.032 0.000 3.154 48 C HA 0.427 4.887 4.460 -0.000 0.000 0.312 48 C C -1.132 173.871 174.990 0.022 0.000 1.349 48 C CA -0.879 58.162 59.018 0.039 0.000 1.518 48 C CB 1.714 29.488 27.740 0.057 0.000 1.934 48 C HN 0.545 nan 8.230 nan 0.000 0.462 49 K N 2.979 123.393 120.400 0.023 0.000 2.166 49 K HA 0.243 4.563 4.320 -0.000 0.000 0.273 49 K C 0.262 176.869 176.600 0.012 0.000 1.095 49 K CA 1.133 57.429 56.287 0.014 0.000 0.985 49 K CB -0.127 32.381 32.500 0.014 0.000 1.172 49 K HN 0.897 nan 8.250 nan 0.000 0.401 50 D N -0.090 120.311 120.400 0.002 0.000 3.642 50 D HA -0.218 4.422 4.640 -0.000 0.000 0.218 50 D C -0.679 175.608 176.300 -0.022 0.000 0.849 50 D CA 1.576 55.573 54.000 -0.005 0.000 2.163 50 D CB -1.181 39.623 40.800 0.006 0.000 1.205 50 D HN 0.603 nan 8.370 nan 0.000 0.538 51 c N 2.591 121.190 118.600 -0.001 0.000 2.638 51 c HA 0.655 5.225 4.570 -0.000 0.000 0.400 51 c C 2.237 176.265 174.090 -0.104 0.000 1.421 51 c CA -0.110 56.208 56.329 -0.018 0.000 1.492 51 c CB -0.577 42.011 42.510 0.129 0.000 2.372 51 c HN 0.525 nan 8.230 nan 0.000 0.618 52 G N 2.875 111.513 108.800 -0.270 0.000 2.639 52 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 52 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 52 G C 0.600 175.396 174.900 -0.173 0.000 1.267 52 G CA 0.565 45.523 45.100 -0.236 0.000 0.801 52 G HN 0.984 nan 8.290 nan 0.000 0.592 53 H N 0.779 119.854 119.070 0.007 0.000 1.615 53 H HA -0.121 4.435 4.556 -0.000 0.000 0.306 53 H C 0.854 176.186 175.328 0.007 0.000 0.738 53 H CA 0.915 56.967 56.048 0.006 0.000 1.038 53 H CB -0.532 29.234 29.762 0.005 0.000 1.431 53 H HN 0.466 nan 8.280 nan 0.000 0.228 54 R N 3.255 123.803 120.500 0.081 0.000 2.858 54 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 54 R C 1.927 178.252 176.300 0.042 0.000 1.471 54 R CA 0.137 56.267 56.100 0.050 0.000 1.342 54 R CB -0.097 30.218 30.300 0.026 0.000 1.152 54 R HN 0.569 nan 8.270 nan 0.000 0.521 55 I N -1.289 119.316 120.570 0.059 0.000 2.186 55 I HA -0.044 4.126 4.170 -0.000 0.000 0.228 55 I C 0.662 176.774 176.117 -0.009 0.000 1.062 55 I CA 0.310 61.622 61.300 0.021 0.000 1.347 55 I CB -0.579 37.433 38.000 0.020 0.000 1.122 55 I HN 0.061 nan 8.210 nan 0.000 0.402 56 L N 1.601 122.827 121.223 0.004 0.000 2.794 56 L HA -0.143 4.197 4.340 -0.000 0.000 0.613 56 L C 0.050 176.867 176.870 -0.088 0.000 1.002 56 L CA -0.248 54.581 54.840 -0.018 0.000 1.323 56 L CB -1.066 40.975 42.059 -0.030 0.000 1.787 56 L HN 0.398 nan 8.230 nan 0.000 0.859 57 L N 2.827 124.025 121.223 -0.042 0.000 2.776 57 L HA 0.297 4.637 4.340 -0.000 0.000 0.165 57 L C 1.367 178.189 176.870 -0.080 0.000 1.145 57 L CA 0.017 54.824 54.840 -0.055 0.000 1.230 57 L CB 0.125 42.179 42.059 -0.010 0.000 2.044 57 L HN 0.648 nan 8.230 nan 0.000 0.484 58 K N -0.666 119.727 120.400 -0.012 0.000 2.586 58 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 58 K C -0.504 176.165 176.600 0.115 0.000 1.170 58 K CA 0.314 56.637 56.287 0.060 0.000 1.069 58 K CB 0.929 33.423 32.500 -0.011 0.000 0.944 58 K HN 0.646 nan 8.250 nan 0.000 0.572 59 A N 1.934 124.801 122.820 0.079 0.000 2.382 59 A HA -0.246 4.074 4.320 -0.000 0.000 0.556 59 A C 0.044 177.664 177.584 0.060 0.000 1.417 59 A CA 0.859 52.936 52.037 0.066 0.000 1.622 59 A CB -0.573 18.471 19.000 0.074 0.000 2.542 59 A HN 0.644 nan 8.150 nan 0.000 0.496 60 R N 0.381 120.909 120.500 0.047 0.000 2.903 60 R HA 0.127 4.467 4.340 -0.000 0.000 0.277 60 R C 0.365 176.692 176.300 0.046 0.000 0.973 60 R CA 1.456 57.583 56.100 0.045 0.000 1.149 60 R CB 0.023 30.348 30.300 0.041 0.000 1.068 60 R HN 0.870 nan 8.270 nan 0.000 0.470 61 T N 2.004 116.584 114.554 0.044 0.000 2.867 61 T HA 0.166 4.516 4.350 -0.000 0.000 0.282 61 T C 0.771 175.492 174.700 0.035 0.000 1.000 61 T CA -0.805 61.318 62.100 0.038 0.000 1.042 61 T CB 1.702 70.591 68.868 0.035 0.000 0.973 61 T HN 0.424 nan 8.240 nan 0.000 0.465 62 K N 1.298 121.715 120.400 0.028 0.000 2.057 62 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 62 K C 0.872 177.488 176.600 0.026 0.000 1.050 62 K CA 0.845 57.147 56.287 0.025 0.000 0.935 62 K CB -0.055 32.456 32.500 0.018 0.000 0.715 62 K HN 0.566 nan 8.250 nan 0.000 0.439 63 R N 2.225 122.739 120.500 0.024 0.000 2.504 63 R HA 0.012 4.352 4.340 -0.000 0.000 0.291 63 R C -0.491 175.828 176.300 0.032 0.000 0.974 63 R CA -0.052 56.062 56.100 0.022 0.000 1.077 63 R CB -0.444 29.866 30.300 0.016 0.000 0.926 63 R HN 0.003 nan 8.270 nan 0.000 0.407 64 L N 3.310 124.554 121.223 0.035 0.000 2.453 64 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 64 L C 0.493 177.398 176.870 0.058 0.000 1.182 64 L CA -0.699 54.173 54.840 0.053 0.000 0.858 64 L CB 0.390 42.479 42.059 0.050 0.000 1.120 64 L HN 0.497 nan 8.230 nan 0.000 0.474 65 V N 0.706 120.683 119.914 0.104 0.000 2.472 65 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 65 V C -0.211 175.972 176.094 0.148 0.000 1.037 65 V CA -0.809 61.542 62.300 0.084 0.000 0.908 65 V CB 1.363 33.273 31.823 0.145 0.000 0.985 65 V HN 0.891 nan 8.190 nan 0.000 0.454 66 Q N 2.131 121.931 119.800 -0.001 0.000 2.235 66 Q HA 0.664 5.004 4.340 -0.000 0.000 0.256 66 Q C -1.885 174.079 176.000 -0.061 0.000 0.951 66 Q CA -0.560 55.284 55.803 0.069 0.000 0.890 66 Q CB 1.788 30.531 28.738 0.008 0.000 1.279 66 Q HN 0.750 nan 8.270 nan 0.000 0.444 67 F N 0.472 120.423 119.950 0.002 0.000 2.631 67 F HA 0.344 4.871 4.527 0.000 0.000 0.328 67 F C -0.567 175.234 175.800 0.001 0.000 1.067 67 F CA -0.924 57.077 58.000 0.001 0.000 0.969 67 F CB 1.733 40.734 39.000 0.001 0.000 1.332 67 F HN 0.497 nan 8.300 nan 0.000 0.490 68 E N 0.107 120.425 120.200 0.196 0.000 2.259 68 E HA 0.518 4.868 4.350 -0.000 0.000 0.281 68 E C -0.051 176.618 176.600 0.114 0.000 1.027 68 E CA -0.335 56.129 56.400 0.107 0.000 0.838 68 E CB 1.323 31.063 29.700 0.067 0.000 1.066 68 E HN 0.623 nan 8.360 nan 0.000 0.401 69 A N 3.480 126.344 122.820 0.074 0.000 2.238 69 A HA 0.063 4.383 4.320 -0.000 0.000 0.208 69 A C 0.546 178.154 177.584 0.039 0.000 1.177 69 A CA 0.394 52.463 52.037 0.053 0.000 0.804 69 A CB -0.038 18.985 19.000 0.038 0.000 0.823 69 A HN 0.394 nan 8.150 nan 0.000 0.482 70 R N 0.000 120.524 120.500 0.041 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.030 0.000 0.921 70 R CB 0.000 30.315 30.300 0.024 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535