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 2awb_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AKIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 K N 1.344 121.743 120.400 -0.002 0.000 2.307 2 K HA 0.469 4.789 4.320 0.000 0.000 0.285 2 K C 0.707 177.306 176.600 -0.002 0.000 1.073 2 K CA 1.940 58.226 56.287 -0.002 0.000 0.996 2 K CB -0.221 32.278 32.500 -0.002 0.000 0.994 2 K HN 2.342 nan 8.250 nan 0.000 0.452 3 G N 3.949 112.748 108.800 -0.002 0.000 3.129 3 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 3 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 3 G C -0.101 174.798 174.900 -0.002 0.000 0.989 3 G CA -0.442 44.657 45.100 -0.002 0.000 0.810 3 G HN 0.798 nan 8.290 nan 0.000 0.539 4 I N 2.582 123.151 120.570 -0.002 0.000 3.115 4 I HA 0.185 4.355 4.170 0.000 0.000 0.298 4 I C 1.118 177.235 176.117 -0.000 0.000 1.162 4 I CA 0.725 62.024 61.300 -0.001 0.000 1.648 4 I CB -0.385 37.614 38.000 -0.001 0.000 1.551 4 I HN 0.750 nan 8.210 nan 0.000 0.764 5 R N 3.449 123.949 120.500 0.000 0.000 4.933 5 R HA 0.240 4.580 4.340 0.000 0.000 0.075 5 R C 0.085 176.386 176.300 0.002 0.000 0.685 5 R CA -0.657 55.444 56.100 0.001 0.000 1.394 5 R CB -0.081 30.219 30.300 0.001 0.000 1.458 5 R HN 0.412 nan 8.270 nan 0.000 0.400 6 E N 2.602 122.803 120.200 0.002 0.000 2.421 6 E HA 0.124 4.474 4.350 0.000 0.000 0.253 6 E C -0.586 176.016 176.600 0.003 0.000 1.277 6 E CA -0.174 56.227 56.400 0.003 0.000 0.968 6 E CB 0.497 30.199 29.700 0.002 0.000 1.040 6 E HN 0.034 nan 8.360 nan 0.000 0.512 7 K N 1.658 122.060 120.400 0.004 0.000 2.361 7 K HA 0.039 4.359 4.320 0.000 0.000 0.283 7 K C 0.213 176.815 176.600 0.004 0.000 1.078 7 K CA 0.011 56.301 56.287 0.005 0.000 1.041 7 K CB 0.088 32.593 32.500 0.007 0.000 0.932 7 K HN 0.319 nan 8.250 nan 0.000 0.462 8 I N 2.897 123.468 120.570 0.002 0.000 2.575 8 I HA -0.027 4.143 4.170 0.000 0.000 0.285 8 I C 0.372 176.489 176.117 0.001 0.000 1.085 8 I CA 0.025 61.325 61.300 0.000 0.000 1.403 8 I CB 0.760 38.759 38.000 -0.002 0.000 1.409 8 I HN 0.548 nan 8.210 nan 0.000 0.557 9 K N 7.821 128.221 120.400 -0.001 0.000 2.199 9 K HA 0.195 4.515 4.320 0.000 0.000 0.226 9 K C -0.261 176.335 176.600 -0.006 0.000 1.237 9 K CA -0.279 56.008 56.287 -0.001 0.000 1.170 9 K CB -0.461 32.037 32.500 -0.003 0.000 1.418 9 K HN 0.534 nan 8.250 nan 0.000 0.255 10 L N 2.945 124.166 121.223 -0.003 0.000 2.615 10 L HA -0.139 4.201 4.340 0.000 0.000 0.284 10 L C 1.690 178.552 176.870 -0.013 0.000 1.237 10 L CA -0.358 54.478 54.840 -0.007 0.000 0.905 10 L CB 0.560 42.618 42.059 -0.002 0.000 1.149 10 L HN 0.347 nan 8.230 nan 0.000 0.499 11 V N 1.490 121.391 119.914 -0.022 0.000 2.546 11 V HA -0.263 3.857 4.120 0.000 0.000 0.254 11 V C 1.165 177.244 176.094 -0.025 0.000 1.076 11 V CA 1.208 63.486 62.300 -0.037 0.000 1.087 11 V CB -0.818 30.978 31.823 -0.045 0.000 0.674 11 V HN 1.083 nan 8.190 nan 0.000 0.470 12 S N 0.709 116.399 115.700 -0.017 0.000 4.026 12 S HA -0.181 4.289 4.470 0.000 0.000 0.305 12 S C 0.423 175.004 174.600 -0.031 0.000 0.787 12 S CA 0.643 58.832 58.200 -0.018 0.000 1.314 12 S CB -0.882 62.313 63.200 -0.008 0.000 1.849 12 S HN 0.696 nan 8.310 nan 0.000 0.444 13 S N 1.767 117.438 115.700 -0.048 0.000 2.625 13 S HA 0.820 5.290 4.470 0.000 0.000 0.262 13 S C 0.880 175.309 174.600 -0.283 0.000 1.223 13 S CA 0.201 58.354 58.200 -0.078 0.000 0.993 13 S CB 0.982 64.143 63.200 -0.065 0.000 1.051 13 S HN 1.198 nan 8.310 nan 0.000 0.562 14 A N -0.327 122.186 122.820 -0.513 0.000 3.426 14 A HA 0.910 5.230 4.320 0.000 0.000 0.185 14 A C 0.263 177.290 177.584 -0.928 0.000 1.057 14 A CA 0.035 51.273 52.037 -1.332 0.000 1.261 14 A CB 0.110 18.122 19.000 -1.647 0.000 1.676 14 A HN 1.451 nan 8.150 nan 0.000 0.658 15 G N -1.667 106.620 108.800 -0.855 0.000 2.667 15 G HA2 0.560 4.520 3.960 0.000 0.000 0.294 15 G HA3 0.560 4.520 3.960 0.000 0.000 0.294 15 G C -0.190 174.668 174.900 -0.069 0.000 1.467 15 G CA 0.723 45.675 45.100 -0.246 0.000 0.852 15 G HN 1.948 nan 8.290 nan 0.000 0.521 16 T N -0.326 114.220 114.554 -0.013 0.000 2.229 16 T HA 0.343 4.693 4.350 0.000 0.000 0.536 16 T C 1.223 175.941 174.700 0.030 0.000 0.847 16 T CA 2.642 64.756 62.100 0.024 0.000 2.843 16 T CB -1.195 67.709 68.868 0.060 0.000 1.698 16 T HN 2.837 nan 8.240 nan 0.000 0.408 17 G N 3.810 112.613 108.800 0.005 0.000 2.286 17 G HA2 0.218 4.178 3.960 0.000 0.000 0.118 17 G HA3 0.218 4.178 3.960 0.000 0.000 0.118 17 G C -0.060 174.844 174.900 0.008 0.000 1.267 17 G CA 0.427 45.544 45.100 0.029 0.000 1.171 17 G HN 1.803 nan 8.290 nan 0.000 0.465 18 H N -1.080 117.886 119.070 -0.172 0.000 3.367 18 H HA 0.665 5.221 4.556 0.000 0.000 0.257 18 H C 0.118 175.015 175.328 -0.719 0.000 1.201 18 H CA -0.316 55.544 56.048 -0.313 0.000 1.102 18 H CB 0.221 29.863 29.762 -0.200 0.000 1.656 18 H HN 0.354 nan 8.280 nan 0.000 0.662 19 F N 0.964 120.262 119.950 -1.086 0.000 2.403 19 F HA 0.202 4.729 4.527 -0.000 0.000 0.320 19 F C 0.067 175.097 175.800 -1.283 0.000 1.176 19 F CA -0.102 57.215 58.000 -1.138 0.000 1.206 19 F CB 0.659 39.332 39.000 -0.545 0.000 1.235 19 F HN 0.154 nan 8.300 nan 0.000 0.565 20 Y N -1.165 119.208 120.300 0.123 0.000 3.116 20 Y HA 0.174 4.724 4.550 0.000 0.000 0.220 20 Y C 0.526 176.262 175.900 -0.274 0.000 0.965 20 Y CA 0.018 58.034 58.100 -0.140 0.000 1.476 20 Y CB -0.819 37.609 38.460 -0.053 0.000 1.493 20 Y HN 0.398 nan 8.280 nan 0.000 0.423 21 T N 1.451 115.997 114.554 -0.013 0.000 1.451 21 T HA -0.142 4.208 4.350 0.000 0.000 0.669 21 T C 0.774 175.468 174.700 -0.011 0.000 0.957 21 T CA 0.622 62.624 62.100 -0.163 0.000 3.547 21 T CB -0.912 67.597 68.868 -0.599 0.000 2.038 21 T HN 0.632 nan 8.240 nan 0.000 0.411 22 T N 0.058 114.649 114.554 0.062 0.000 2.777 22 T HA -0.051 4.299 4.350 0.000 0.000 0.266 22 T C 1.398 176.121 174.700 0.038 0.000 1.040 22 T CA 1.091 63.218 62.100 0.045 0.000 1.141 22 T CB -0.588 68.312 68.868 0.052 0.000 0.868 22 T HN 0.879 nan 8.240 nan 0.000 0.444 23 T N 3.589 118.179 114.554 0.059 0.000 2.464 23 T HA -0.081 4.269 4.350 0.000 0.000 0.384 23 T C 0.155 174.878 174.700 0.038 0.000 1.135 23 T CA 0.326 62.461 62.100 0.058 0.000 3.938 23 T CB -1.066 67.852 68.868 0.084 0.000 0.550 23 T HN 0.707 nan 8.240 nan 0.000 0.198 24 K N 1.414 121.832 120.400 0.029 0.000 2.126 24 K HA 0.680 5.000 4.320 0.000 0.000 0.257 24 K C 0.181 176.793 176.600 0.019 0.000 1.007 24 K CA -0.699 55.599 56.287 0.019 0.000 0.928 24 K CB 0.714 33.222 32.500 0.012 0.000 1.013 24 K HN 0.249 nan 8.250 nan 0.000 0.473 25 N N -1.144 117.564 118.700 0.014 0.000 3.513 25 N HA 0.437 5.177 4.740 0.000 0.000 0.351 25 N C -1.766 173.750 175.510 0.009 0.000 1.624 25 N CA -0.867 52.191 53.050 0.013 0.000 0.712 25 N CB 0.898 39.394 38.487 0.015 0.000 2.106 25 N HN 0.681 nan 8.380 nan 0.000 0.649 26 K N -0.180 120.225 120.400 0.008 0.000 2.203 26 K HA 0.544 4.864 4.320 0.000 0.000 0.251 26 K C -0.163 176.440 176.600 0.005 0.000 0.944 26 K CA -0.534 55.756 56.287 0.006 0.000 0.829 26 K CB 1.696 34.199 32.500 0.006 0.000 1.125 26 K HN 0.400 nan 8.250 nan 0.000 0.430 27 R N 1.987 122.489 120.500 0.004 0.000 2.596 27 R HA 0.129 4.469 4.340 0.000 0.000 0.369 27 R C -0.356 175.945 176.300 0.002 0.000 1.042 27 R CA -0.008 56.094 56.100 0.003 0.000 1.120 27 R CB -0.767 29.534 30.300 0.002 0.000 1.353 27 R HN 0.761 nan 8.270 nan 0.000 0.564 28 T N 1.017 115.572 114.554 0.002 0.000 2.821 28 T HA 0.003 4.353 4.350 0.000 0.000 0.267 28 T C 1.272 175.973 174.700 0.002 0.000 1.046 28 T CA 1.116 63.217 62.100 0.002 0.000 1.139 28 T CB 0.168 69.037 68.868 0.002 0.000 0.871 28 T HN 0.176 nan 8.240 nan 0.000 0.454 29 K N 0.431 120.833 120.400 0.003 0.000 2.161 29 K HA 0.214 4.534 4.320 0.000 0.000 0.205 29 K C -1.758 174.844 176.600 0.003 0.000 1.035 29 K CA 0.575 56.864 56.287 0.003 0.000 0.970 29 K CB -0.765 31.737 32.500 0.003 0.000 0.866 29 K HN 0.351 nan 8.250 nan 0.000 0.461 30 P HA 0.350 nan 4.420 nan 0.000 0.314 30 P C -0.948 176.355 177.300 0.005 0.000 1.401 30 P CA -0.532 62.571 63.100 0.005 0.000 1.175 30 P CB 2.692 34.396 31.700 0.005 0.000 1.676 31 E N 0.660 120.863 120.200 0.005 0.000 2.269 31 E HA 0.332 4.682 4.350 0.000 0.000 0.243 31 E C -0.078 176.525 176.600 0.005 0.000 1.114 31 E CA -0.594 55.809 56.400 0.005 0.000 0.896 31 E CB 0.460 30.162 29.700 0.003 0.000 1.811 31 E HN 0.355 nan 8.360 nan 0.000 0.472 32 K N -1.680 118.723 120.400 0.004 0.000 9.641 32 K HA -0.248 4.072 4.320 0.000 0.000 0.509 32 K C 0.344 176.948 176.600 0.006 0.000 0.371 32 K CA 1.948 58.238 56.287 0.004 0.000 1.955 32 K CB -1.644 30.858 32.500 0.004 0.000 0.718 32 K HN 0.262 nan 8.250 nan 0.000 1.078 33 L N 2.037 123.265 121.223 0.008 0.000 2.325 33 L HA 0.249 4.589 4.340 0.000 0.000 0.284 33 L C -0.529 176.350 176.870 0.014 0.000 1.089 33 L CA 0.745 55.592 54.840 0.011 0.000 0.836 33 L CB 0.776 42.841 42.059 0.010 0.000 1.184 33 L HN 0.268 nan 8.230 nan 0.000 0.444 34 E N 4.253 124.464 120.200 0.019 0.000 2.829 34 E HA 0.338 4.688 4.350 0.000 0.000 0.350 34 E C -1.836 174.786 176.600 0.038 0.000 1.119 34 E CA -0.172 56.243 56.400 0.025 0.000 0.764 34 E CB 0.063 29.776 29.700 0.021 0.000 1.576 34 E HN 0.399 nan 8.360 nan 0.000 0.379 35 L N 1.811 123.060 121.223 0.042 0.000 2.331 35 L HA 0.753 5.093 4.340 0.000 0.000 0.275 35 L C 0.488 177.395 176.870 0.061 0.000 1.022 35 L CA -1.050 53.826 54.840 0.060 0.000 0.812 35 L CB 1.467 43.556 42.059 0.050 0.000 1.257 35 L HN 0.077 nan 8.230 nan 0.000 0.435 36 K N 0.792 121.243 120.400 0.084 0.000 2.056 36 K HA 0.508 4.828 4.320 0.000 0.000 0.252 36 K C -0.174 176.451 176.600 0.042 0.000 0.900 36 K CA -0.834 55.490 56.287 0.061 0.000 0.763 36 K CB 1.199 33.749 32.500 0.084 0.000 1.558 36 K HN 0.306 nan 8.250 nan 0.000 0.448 37 K N 0.102 120.506 120.400 0.006 0.000 2.344 37 K HA 0.294 4.614 4.320 0.000 0.000 0.229 37 K C 0.048 176.576 176.600 -0.121 0.000 1.112 37 K CA -0.167 56.109 56.287 -0.019 0.000 0.850 37 K CB 0.010 32.488 32.500 -0.036 0.000 1.311 37 K HN 0.530 nan 8.250 nan 0.000 0.448 38 F N 2.116 121.912 119.950 -0.257 0.000 2.095 38 F HA -0.249 4.278 4.527 0.000 0.000 0.467 38 F C -0.331 175.133 175.800 -0.559 0.000 1.231 38 F CA -0.018 57.701 58.000 -0.468 0.000 1.498 38 F CB 0.059 38.549 39.000 -0.850 0.000 2.433 38 F HN 0.288 nan 8.300 nan 0.000 0.721 39 D N 8.054 128.112 120.400 -0.569 0.000 2.359 39 D HA 0.303 4.943 4.640 0.000 0.000 0.230 39 D C -2.635 173.601 176.300 -0.108 0.000 1.118 39 D CA -1.462 52.171 54.000 -0.613 0.000 0.844 39 D CB 1.270 41.674 40.800 -0.659 0.000 1.059 39 D HN 0.238 nan 8.370 nan 0.000 0.493 40 P HA -0.048 nan 4.420 nan 0.000 0.271 40 P C 1.668 179.197 177.300 0.382 0.000 1.226 40 P CA -0.353 62.993 63.100 0.410 0.000 0.765 40 P CB 1.370 33.282 31.700 0.355 0.000 0.835 41 V N 2.639 122.925 119.914 0.620 0.000 2.363 41 V HA -0.209 3.911 4.120 0.000 0.000 0.254 41 V C 1.092 177.272 176.094 0.143 0.000 1.074 41 V CA 1.584 64.046 62.300 0.271 0.000 1.069 41 V CB -1.310 30.546 31.823 0.056 0.000 0.659 41 V HN 0.275 nan 8.190 nan 0.000 0.455 42 V N 0.753 120.759 119.914 0.153 0.000 2.732 42 V HA 0.662 4.782 4.120 0.000 0.000 0.310 42 V C 0.769 176.922 176.094 0.099 0.000 1.053 42 V CA -0.814 61.544 62.300 0.098 0.000 0.957 42 V CB 1.375 33.250 31.823 0.087 0.000 1.018 42 V HN 0.666 nan 8.190 nan 0.000 0.452 43 R N 2.070 122.609 120.500 0.064 0.000 4.061 43 R HA -0.225 4.115 4.340 0.000 0.000 0.344 43 R C 0.616 176.933 176.300 0.029 0.000 0.241 43 R CA 1.391 57.524 56.100 0.055 0.000 1.129 43 R CB -1.130 29.215 30.300 0.076 0.000 1.090 43 R HN 0.885 nan 8.270 nan 0.000 0.518 44 Q N -0.808 119.003 119.800 0.019 0.000 2.546 44 Q HA 0.419 4.759 4.340 0.000 0.000 0.203 44 Q C 0.680 176.538 176.000 -0.237 0.000 0.740 44 Q CA 0.452 56.229 55.803 -0.044 0.000 0.879 44 Q CB 0.609 29.390 28.738 0.071 0.000 1.265 44 Q HN 0.584 nan 8.270 nan 0.000 0.585 45 H N -1.678 117.398 119.070 0.009 0.000 4.096 45 H HA 0.396 4.952 4.556 -0.000 0.000 0.389 45 H C -0.437 174.886 175.328 -0.008 0.000 1.525 45 H CA -0.121 55.904 56.048 -0.040 0.000 1.038 45 H CB 0.456 30.183 29.762 -0.059 0.000 1.365 45 H HN 0.005 nan 8.280 nan 0.000 0.780 46 V N 0.710 120.722 119.914 0.163 0.000 3.801 46 V HA -0.350 3.770 4.120 0.000 0.000 0.541 46 V C 0.715 176.908 176.094 0.166 0.000 0.682 46 V CA 1.363 63.729 62.300 0.109 0.000 2.105 46 V CB -0.529 31.352 31.823 0.096 0.000 2.499 46 V HN 0.865 nan 8.190 nan 0.000 0.520 47 I N -0.109 120.558 120.570 0.160 0.000 9.022 47 I HA -0.287 3.883 4.170 0.000 0.000 0.274 47 I C 0.149 176.469 176.117 0.339 0.000 1.980 47 I CA 0.991 62.415 61.300 0.207 0.000 2.005 47 I CB -0.889 37.231 38.000 0.200 0.000 3.895 47 I HN 1.764 nan 8.210 nan 0.000 0.250 48 Y N 0.685 120.969 120.300 -0.026 0.000 2.924 48 Y HA -0.107 4.443 4.550 -0.000 0.000 0.085 48 Y C 0.568 176.448 175.900 -0.032 0.000 2.077 48 Y CA 0.755 58.819 58.100 -0.060 0.000 1.050 48 Y CB -1.041 37.370 38.460 -0.082 0.000 1.711 48 Y HN 0.552 nan 8.280 nan 0.000 0.318 49 K N 0.865 121.293 120.400 0.047 0.000 2.438 49 K HA 0.384 4.704 4.320 0.000 0.000 0.205 49 K C 0.131 176.736 176.600 0.008 0.000 1.033 49 K CA 0.191 56.498 56.287 0.035 0.000 1.089 49 K CB 0.939 33.454 32.500 0.026 0.000 0.857 49 K HN 0.423 nan 8.250 nan 0.000 0.522 50 E N -0.531 119.660 120.200 -0.016 0.000 8.367 50 E HA -0.273 4.077 4.350 0.000 0.000 0.467 50 E C -0.903 175.685 176.600 -0.021 0.000 0.968 50 E CA 0.314 56.701 56.400 -0.022 0.000 1.684 50 E CB -0.415 29.284 29.700 -0.002 0.000 0.997 50 E HN 0.372 nan 8.360 nan 0.000 0.275 51 A N 2.824 125.632 122.820 -0.020 0.000 3.179 51 A HA 0.735 5.055 4.320 0.000 0.000 0.213 51 A C -0.159 177.419 177.584 -0.010 0.000 1.752 51 A CA 0.465 52.493 52.037 -0.015 0.000 0.857 51 A CB 0.572 19.564 19.000 -0.014 0.000 1.798 51 A HN 0.483 nan 8.150 nan 0.000 0.606 52 K N -0.808 119.586 120.400 -0.009 0.000 2.426 52 K HA 0.689 5.009 4.320 0.000 0.000 0.251 52 K C -1.479 175.115 176.600 -0.010 0.000 0.941 52 K CA -0.241 56.042 56.287 -0.008 0.000 0.808 52 K CB 1.318 33.814 32.500 -0.005 0.000 1.265 52 K HN 0.530 nan 8.250 nan 0.000 0.432 53 I N 2.331 122.895 120.570 -0.010 0.000 2.525 53 I HA 0.394 4.564 4.170 0.000 0.000 0.301 53 I C 0.284 176.395 176.117 -0.009 0.000 0.992 53 I CA -1.208 60.085 61.300 -0.012 0.000 1.162 53 I CB 1.790 39.783 38.000 -0.012 0.000 1.332 53 I HN 0.477 nan 8.210 nan 0.000 0.458 54 K N 0.000 120.394 120.400 -0.010 0.000 2.780 54 K HA 0.000 4.320 4.320 0.000 0.000 0.191 54 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 54 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543