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 2jr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKIPVKAIKQ AGKVIGKGLR AINIAGTTHD VVSFFRPKKK KH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 K N 0.600 121.000 120.400 -0.001 0.000 6.691 2 K HA -0.171 4.148 4.320 -0.001 0.000 0.741 2 K C -0.830 175.770 176.600 -0.001 0.000 2.096 2 K CA 0.495 56.782 56.287 -0.001 0.000 1.671 2 K CB -0.012 32.488 32.500 -0.001 0.000 1.891 2 K HN 0.137 8.386 8.250 -0.001 0.000 0.314 3 I N 4.289 124.858 120.570 -0.001 0.000 2.792 3 I HA -0.093 4.077 4.170 -0.001 0.000 0.284 3 I C -0.367 175.750 176.117 -0.001 0.000 1.166 3 I CA -2.449 58.850 61.300 -0.001 0.000 1.375 3 I CB -0.919 37.080 38.000 -0.001 0.000 1.421 3 I HN 0.107 8.317 8.210 -0.001 0.000 0.544 4 P HA 0.215 4.634 4.420 -0.001 0.000 0.225 4 P C -0.026 177.273 177.300 -0.001 0.000 1.768 4 P CA -0.459 62.640 63.100 -0.001 0.000 0.943 4 P CB -1.826 29.873 31.700 -0.001 0.000 1.936 5 V N 1.691 121.604 119.914 -0.001 0.000 2.392 5 V HA -0.588 3.531 4.120 -0.001 0.000 0.249 5 V C 1.556 177.648 176.094 -0.002 0.000 1.059 5 V CA 4.105 66.404 62.300 -0.002 0.000 1.051 5 V CB -0.294 31.528 31.823 -0.001 0.000 0.658 5 V HN 0.112 8.223 8.190 -0.001 0.079 0.455 6 K N -1.012 119.387 120.400 -0.002 0.000 2.097 6 K HA -0.351 3.968 4.320 -0.002 0.000 0.206 6 K C 1.669 178.268 176.600 -0.002 0.000 1.049 6 K CA 3.373 59.658 56.287 -0.002 0.000 0.933 6 K CB -0.609 31.890 32.500 -0.002 0.000 0.717 6 K HN 0.164 8.397 8.250 -0.002 0.016 0.442 7 A N -0.583 122.235 122.820 -0.002 0.000 1.858 7 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 7 A C 2.167 179.750 177.584 -0.002 0.000 1.190 7 A CA 2.936 54.971 52.037 -0.002 0.000 0.617 7 A CB -0.866 18.133 19.000 -0.002 0.000 0.827 7 A HN -0.566 7.462 8.150 -0.002 0.121 0.443 8 I N -2.200 118.369 120.570 -0.002 0.000 2.179 8 I HA -0.588 3.581 4.170 -0.002 0.000 0.242 8 I C 2.097 178.212 176.117 -0.002 0.000 1.088 8 I CA 4.057 65.356 61.300 -0.002 0.000 1.357 8 I CB -0.311 37.688 38.000 -0.001 0.000 1.051 8 I HN -0.768 7.441 8.210 -0.002 0.000 0.409 9 K N -1.161 119.237 120.400 -0.002 0.000 2.147 9 K HA -0.373 3.946 4.320 -0.002 0.000 0.205 9 K C 2.800 179.398 176.600 -0.002 0.000 1.049 9 K CA 3.151 59.437 56.287 -0.002 0.000 0.936 9 K CB -0.260 32.239 32.500 -0.002 0.000 0.722 9 K HN -0.230 8.019 8.250 -0.002 0.000 0.446 10 Q N -1.625 118.174 119.800 -0.002 0.000 2.167 10 Q HA -0.235 4.103 4.340 -0.003 0.000 0.202 10 Q C 2.287 178.286 176.000 -0.003 0.000 0.970 10 Q CA 2.559 58.360 55.803 -0.003 0.000 0.855 10 Q CB -0.241 28.495 28.738 -0.003 0.000 0.911 10 Q HN 0.058 8.114 8.270 -0.002 0.213 0.438 11 A N -1.336 121.482 122.820 -0.003 0.000 1.930 11 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 11 A C 2.161 179.744 177.584 -0.002 0.000 1.175 11 A CA 2.671 54.706 52.037 -0.002 0.000 0.627 11 A CB -0.703 18.296 19.000 -0.002 0.000 0.815 11 A HN -0.381 7.653 8.150 -0.002 0.115 0.443 12 G N -3.249 105.550 108.800 -0.002 0.000 2.443 12 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.219 12 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.219 12 G C 1.037 175.935 174.900 -0.003 0.000 1.131 12 G CA 1.565 46.663 45.100 -0.002 0.000 0.775 12 G HN -0.382 7.799 8.290 -0.002 0.107 0.547 13 K N 1.567 121.965 120.400 -0.003 0.000 2.103 13 K HA -0.176 4.142 4.320 -0.003 0.000 0.204 13 K C 1.899 178.497 176.600 -0.004 0.000 1.052 13 K CA 2.397 58.682 56.287 -0.003 0.000 0.945 13 K CB -0.197 32.301 32.500 -0.004 0.000 0.722 13 K HN -0.771 7.349 8.250 -0.003 0.128 0.443 14 V N 0.098 120.010 119.914 -0.004 0.000 2.469 14 V HA -0.517 3.600 4.120 -0.005 0.000 0.251 14 V C 2.055 178.147 176.094 -0.004 0.000 1.064 14 V CA 4.098 66.396 62.300 -0.004 0.000 1.066 14 V CB -0.256 31.565 31.823 -0.004 0.000 0.667 14 V HN -0.586 7.602 8.190 -0.003 0.000 0.461 15 I N -1.572 118.997 120.570 -0.003 0.000 2.286 15 I HA -0.414 3.754 4.170 -0.003 0.000 0.248 15 I C 1.997 178.113 176.117 -0.003 0.000 1.115 15 I CA 3.458 64.756 61.300 -0.003 0.000 1.392 15 I CB -0.761 37.237 38.000 -0.002 0.000 1.065 15 I HN -0.726 7.463 8.210 -0.003 0.019 0.418 16 G N -0.982 107.817 108.800 -0.003 0.000 2.408 16 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.213 16 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.213 16 G C 0.906 175.804 174.900 -0.004 0.000 1.177 16 G CA 1.398 46.496 45.100 -0.003 0.000 0.802 16 G HN -0.725 7.457 8.290 -0.003 0.106 0.533 17 K N 2.670 123.067 120.400 -0.004 0.000 2.097 17 K HA -0.237 4.079 4.320 -0.005 0.000 0.206 17 K C 2.531 179.127 176.600 -0.006 0.000 1.049 17 K CA 3.060 59.344 56.287 -0.005 0.000 0.933 17 K CB 0.050 32.546 32.500 -0.006 0.000 0.717 17 K HN 0.514 8.651 8.250 -0.004 0.111 0.442 18 G N -2.420 106.377 108.800 -0.005 0.000 2.403 18 G HA2 -0.198 3.757 3.960 -0.007 0.000 0.216 18 G HA3 -0.198 3.813 3.960 -0.006 -0.055 0.216 18 G C 0.899 175.796 174.900 -0.005 0.000 1.154 18 G CA 1.645 46.741 45.100 -0.006 0.000 0.784 18 G HN 0.028 8.193 8.290 -0.005 0.122 0.538 19 L N 1.240 122.461 121.223 -0.003 0.000 2.093 19 L HA -0.274 4.066 4.340 -0.001 0.000 0.208 19 L C 1.763 178.632 176.870 -0.002 0.000 1.085 19 L CA 2.726 57.565 54.840 -0.002 0.000 0.755 19 L CB 0.149 42.207 42.059 -0.001 0.000 0.904 19 L HN -0.795 7.339 8.230 -0.003 0.094 0.435 20 R N -1.692 118.806 120.500 -0.003 0.000 2.148 20 R HA -0.309 4.030 4.340 -0.002 0.000 0.223 20 R C 2.168 178.465 176.300 -0.004 0.000 1.088 20 R CA 3.160 59.258 56.100 -0.003 0.000 0.985 20 R CB -0.228 30.069 30.300 -0.004 0.000 0.880 20 R HN -0.010 8.258 8.270 -0.004 0.000 0.451 21 A N -0.116 122.701 122.820 -0.006 0.000 1.897 21 A HA -0.259 4.056 4.320 -0.009 0.000 0.215 21 A C 1.559 179.138 177.584 -0.007 0.000 1.181 21 A CA 3.006 55.039 52.037 -0.008 0.000 0.620 21 A CB -0.370 18.624 19.000 -0.011 0.000 0.821 21 A HN -0.491 7.524 8.150 -0.006 0.132 0.443 22 I N -2.133 118.434 120.570 -0.005 0.000 2.361 22 I HA -0.592 3.574 4.170 -0.006 0.000 0.251 22 I C 1.852 177.971 176.117 0.004 0.000 1.133 22 I CA 4.022 65.321 61.300 -0.002 0.000 1.413 22 I CB -0.505 37.495 38.000 -0.001 0.000 1.073 22 I HN -0.252 7.955 8.210 -0.005 0.000 0.424 23 N N -0.473 118.229 118.700 0.004 0.000 2.188 23 N HA -0.233 4.513 4.740 0.010 0.000 0.184 23 N C 2.046 177.561 175.510 0.009 0.000 1.018 23 N CA 3.249 56.303 53.050 0.007 0.000 0.858 23 N CB 0.313 38.802 38.487 0.004 0.000 0.989 23 N HN -0.711 7.649 8.380 0.001 0.021 0.426 24 I N -1.332 119.241 120.570 0.005 0.000 2.876 24 I HA -0.188 3.986 4.170 0.008 0.000 0.264 24 I C 0.910 177.034 176.117 0.011 0.000 1.204 24 I CA 2.030 63.333 61.300 0.006 0.000 1.485 24 I CB -0.114 37.885 38.000 -0.002 0.000 1.103 24 I HN -0.760 7.361 8.210 0.001 0.090 0.446 25 A N 0.630 123.454 122.820 0.007 0.000 2.024 25 A HA -0.223 4.093 4.320 -0.007 0.000 0.220 25 A C 1.928 179.537 177.584 0.042 0.000 1.164 25 A CA 2.942 54.981 52.037 0.003 0.000 0.643 25 A CB -0.935 18.054 19.000 -0.018 0.000 0.806 25 A HN 0.289 8.315 8.150 0.002 0.125 0.451 26 G N -2.885 105.947 108.800 0.053 0.000 2.402 26 G HA2 -0.340 3.698 3.960 0.130 0.000 0.216 26 G HA3 -0.340 3.658 3.960 0.063 0.000 0.216 26 G C 1.050 176.006 174.900 0.093 0.000 1.162 26 G CA 1.853 47.005 45.100 0.086 0.000 0.777 26 G HN -0.160 8.120 8.290 0.035 0.031 0.539 27 T N 1.898 116.487 114.554 0.058 0.000 2.857 27 T HA -0.165 4.214 4.350 0.048 0.000 0.266 27 T C 1.727 176.464 174.700 0.062 0.000 1.048 27 T CA 3.333 65.462 62.100 0.048 0.000 1.139 27 T CB -0.145 68.737 68.868 0.023 0.000 0.874 27 T HN -0.735 7.531 8.240 0.042 0.000 0.455 28 T N 3.462 118.051 114.554 0.058 0.000 2.833 28 T HA -0.323 4.050 4.350 0.038 0.000 0.269 28 T C 1.681 176.454 174.700 0.121 0.000 1.054 28 T CA 4.584 66.718 62.100 0.056 0.000 1.135 28 T CB -0.774 68.107 68.868 0.021 0.000 0.869 28 T HN -0.113 8.155 8.240 0.047 0.000 0.466 29 H N 0.719 119.801 119.070 0.021 0.000 2.421 29 H HA -0.189 4.385 4.556 0.030 0.000 0.298 29 H C 1.602 176.956 175.328 0.043 0.000 1.087 29 H CA 2.586 58.652 56.048 0.029 0.000 1.330 29 H CB -0.079 29.697 29.762 0.023 0.000 1.388 29 H HN -0.439 7.845 8.280 0.190 0.110 0.526 30 D N -1.506 118.978 120.400 0.140 0.000 2.110 30 D HA -0.099 4.559 4.640 0.030 0.000 0.202 30 D C 2.756 179.132 176.300 0.126 0.000 0.975 30 D CA 2.833 56.881 54.000 0.080 0.000 0.839 30 D CB 0.442 41.278 40.800 0.061 0.000 0.996 30 D HN -0.729 7.592 8.370 0.142 0.135 0.464 31 V N 0.968 120.948 119.914 0.111 0.000 2.317 31 V HA -0.499 3.687 4.120 0.110 0.000 0.251 31 V C 2.070 178.268 176.094 0.174 0.000 1.065 31 V CA 3.999 66.364 62.300 0.108 0.000 1.049 31 V CB -0.669 31.174 31.823 0.034 0.000 0.651 31 V HN -0.373 7.870 8.190 0.089 0.000 0.450 32 V N -1.516 118.494 119.914 0.160 0.000 2.568 32 V HA -0.413 3.817 4.120 0.184 0.000 0.253 32 V C 2.135 178.358 176.094 0.213 0.000 1.072 32 V CA 3.638 66.050 62.300 0.186 0.000 1.084 32 V CB -1.572 30.356 31.823 0.176 0.000 0.676 32 V HN -0.381 7.888 8.190 0.146 0.008 0.469 33 S N -0.595 115.214 115.700 0.182 0.000 2.402 33 S HA -0.263 4.267 4.470 0.100 0.000 0.229 33 S C 1.279 175.970 174.600 0.152 0.000 1.021 33 S CA 3.208 61.486 58.200 0.130 0.000 0.974 33 S CB -0.247 62.999 63.200 0.076 0.000 0.800 33 S HN 0.092 8.343 8.310 0.170 0.162 0.484 34 F N -0.250 119.758 119.950 0.097 0.000 2.146 34 F HA -0.241 4.329 4.527 0.071 0.000 0.298 34 F C 1.395 177.296 175.800 0.169 0.000 1.096 34 F CA 3.041 61.107 58.000 0.109 0.000 1.275 34 F CB 0.460 39.525 39.000 0.108 0.000 1.008 34 F HN -0.599 7.790 8.300 0.377 0.138 0.480 35 F N -1.210 118.873 119.950 0.222 0.000 2.094 35 F HA -0.122 4.494 4.527 0.149 0.000 0.291 35 F C -0.240 175.595 175.800 0.058 0.000 1.109 35 F CA 1.535 59.614 58.000 0.133 0.000 1.221 35 F CB 0.876 39.943 39.000 0.113 0.000 1.014 35 F HN -0.940 7.675 8.300 0.523 0.000 0.473 36 R N -1.319 119.293 120.500 0.186 0.000 1.324 36 R HA -0.270 4.127 4.340 0.094 0.000 0.410 36 R C -2.779 173.522 176.300 0.001 0.000 1.331 36 R CA -0.368 55.768 56.100 0.060 0.000 1.209 36 R CB -0.729 29.562 30.300 -0.014 0.000 3.484 36 R HN -0.180 8.268 8.270 0.297 0.000 0.489 37 P HA 0.037 4.477 4.420 0.033 0.000 0.276 37 P C -0.991 176.298 177.300 -0.018 0.000 1.243 37 P CA -0.040 63.077 63.100 0.028 0.000 0.768 37 P CB 0.347 32.082 31.700 0.058 0.000 0.856 38 K N 3.275 123.647 120.400 -0.046 0.000 2.761 38 K HA 0.133 4.436 4.320 -0.029 0.000 0.257 38 K C -1.219 175.356 176.600 -0.041 0.000 1.053 38 K CA 0.125 56.383 56.287 -0.048 0.000 1.035 38 K CB 1.178 33.633 32.500 -0.075 0.000 1.267 38 K HN 0.137 8.353 8.250 -0.056 0.000 0.505 39 K N 1.664 122.052 120.400 -0.021 0.000 2.156 39 K HA 0.152 4.458 4.320 -0.022 0.000 0.250 39 K C -0.099 176.492 176.600 -0.014 0.000 0.955 39 K CA -0.502 55.775 56.287 -0.017 0.000 0.855 39 K CB 1.093 33.589 32.500 -0.007 0.000 1.101 39 K HN 0.046 8.288 8.250 -0.013 0.000 0.434 40 K N 2.248 122.638 120.400 -0.017 0.000 2.397 40 K HA 0.015 4.335 4.320 0.001 0.000 0.265 40 K C -0.492 176.106 176.600 -0.003 0.000 0.982 40 K CA 0.731 57.013 56.287 -0.009 0.000 0.931 40 K CB 0.480 32.968 32.500 -0.020 0.000 0.943 40 K HN 0.194 8.432 8.250 -0.021 0.000 0.501 41 K N 0.650 121.070 120.400 0.034 0.000 2.439 41 K HA 0.405 4.743 4.320 0.030 0.000 0.260 41 K C -1.312 175.404 176.600 0.193 0.000 1.032 41 K CA -0.904 55.421 56.287 0.063 0.000 0.882 41 K CB 2.476 35.007 32.500 0.051 0.000 1.420 41 K HN 0.324 8.605 8.250 0.051 0.000 0.455 42 H N 0.000 119.068 119.070 -0.003 0.000 2.539 42 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 42 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 42 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 42 H HN 0.000 8.376 8.280 0.160 0.000 0.496