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 1iva_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKKcIAKDYG RcKWGGTPcc RGRGcIcSIM GTNcEcKPRL IMEGLGLA 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 K HA 0.000 4.331 4.320 0.018 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 K N 3.337 123.746 120.400 0.014 0.000 5.728 2 K HA -0.407 3.920 4.320 0.012 0.000 0.427 2 K C -1.212 175.395 176.600 0.011 0.000 1.056 2 K CA 0.601 56.895 56.287 0.012 0.000 1.274 2 K CB -0.509 31.997 32.500 0.010 0.000 1.831 2 K HN 0.636 8.896 8.250 0.016 0.000 0.384 3 K N 1.103 121.510 120.400 0.012 0.000 5.946 3 K HA -0.323 4.004 4.320 0.011 0.000 0.541 3 K C -0.775 175.833 176.600 0.012 0.000 1.298 3 K CA 1.840 58.133 56.287 0.011 0.000 1.487 3 K CB -1.649 30.856 32.500 0.008 0.000 1.783 3 K HN 0.894 9.152 8.250 0.013 0.000 0.380 4 c N -2.973 115.636 118.600 0.015 0.000 0.168 4 c HA -0.315 4.269 4.570 0.023 0.000 0.017 4 c C -0.402 173.699 174.090 0.018 0.000 0.171 4 c CA 0.209 56.548 56.329 0.018 0.000 0.499 4 c CB 0.146 42.664 42.510 0.014 0.000 3.212 4 c HN 0.304 8.544 8.230 0.016 0.000 1.118 5 I N 3.914 124.496 120.570 0.020 0.000 2.368 5 I HA -0.209 3.974 4.170 0.021 0.000 0.238 5 I C 0.684 176.811 176.117 0.016 0.000 1.076 5 I CA 1.442 62.754 61.300 0.020 0.000 1.397 5 I CB -0.083 37.932 38.000 0.025 0.000 1.141 5 I HN 0.232 8.522 8.210 0.022 -0.067 0.430 6 A N -2.278 120.549 122.820 0.012 0.000 2.740 6 A HA -0.314 4.008 4.320 0.004 0.000 0.291 6 A C -1.414 176.177 177.584 0.010 0.000 1.432 6 A CA 0.664 52.706 52.037 0.008 0.000 0.728 6 A CB -2.295 16.710 19.000 0.008 0.000 1.091 6 A HN 0.077 8.316 8.150 0.011 -0.083 0.431 7 K N -2.406 117.999 120.400 0.008 0.000 2.609 7 K HA 0.084 4.413 4.320 0.015 0.000 0.261 7 K C -2.328 174.271 176.600 -0.002 0.000 0.945 7 K CA -1.432 54.864 56.287 0.016 0.000 0.898 7 K CB 1.797 34.318 32.500 0.035 0.000 1.349 7 K HN -0.594 7.657 8.250 0.002 0.000 0.420 8 D N 1.372 121.758 120.400 -0.024 0.000 2.417 8 D HA -0.169 4.348 4.640 -0.205 0.000 0.250 8 D C 0.017 176.322 176.300 0.008 0.000 1.166 8 D CA 0.517 54.431 54.000 -0.143 0.000 0.881 8 D CB -0.380 40.267 40.800 -0.255 0.000 1.164 8 D HN -0.015 8.352 8.370 -0.005 0.000 0.467 9 Y N -2.480 117.821 120.300 0.000 0.000 3.892 9 Y HA -0.460 4.085 4.550 -0.008 0.000 0.231 9 Y C -1.446 174.450 175.900 -0.007 0.000 1.266 9 Y CA 0.630 58.727 58.100 -0.006 0.000 1.856 9 Y CB -2.891 35.565 38.460 -0.008 0.000 1.578 9 Y HN 0.757 8.828 8.280 -0.180 0.101 0.669 10 G N -3.171 105.684 108.800 0.092 0.000 2.338 10 G HA2 -0.003 3.996 3.960 0.065 0.000 0.298 10 G HA3 -0.003 3.983 3.960 0.044 0.000 0.298 10 G C -0.481 174.443 174.900 0.041 0.000 1.140 10 G CA -0.965 44.170 45.100 0.059 0.000 0.860 10 G HN -0.743 7.618 8.290 0.053 -0.039 0.470 11 R N 5.309 125.827 120.500 0.030 0.000 3.688 11 R HA 0.027 4.502 4.340 0.008 -0.129 0.194 11 R C 0.788 177.092 176.300 0.007 0.000 1.677 11 R CA -0.880 55.227 56.100 0.013 0.000 1.351 11 R CB -2.657 27.647 30.300 0.008 0.000 1.338 11 R HN 0.280 8.570 8.270 0.032 0.000 0.731 12 c N 1.185 119.788 118.600 0.005 0.000 2.711 12 c HA -0.016 4.572 4.570 0.030 0.000 0.306 12 c C -1.595 172.495 174.090 0.001 0.000 1.479 12 c CA -1.452 54.886 56.329 0.015 0.000 2.271 12 c CB 2.104 44.630 42.510 0.027 0.000 2.155 12 c HN 0.276 8.347 8.230 0.011 0.165 0.674 13 K N -3.273 117.152 120.400 0.042 0.000 2.551 13 K HA 0.344 4.645 4.320 -0.032 0.000 0.269 13 K C -1.100 175.626 176.600 0.210 0.000 0.949 13 K CA -0.767 55.552 56.287 0.053 0.000 0.849 13 K CB 2.649 35.178 32.500 0.047 0.000 1.411 13 K HN -0.085 8.210 8.250 0.075 0.000 0.432 14 W N 2.152 123.455 121.300 0.005 0.000 2.357 14 W HA 0.095 4.756 4.660 0.002 0.000 0.317 14 W C 0.659 177.180 176.519 0.003 0.000 1.101 14 W CA -0.438 56.909 57.345 0.003 0.000 1.380 14 W CB -1.246 28.216 29.460 0.003 0.000 1.266 14 W HN 0.409 8.692 8.180 0.172 0.000 0.419 15 G N 4.333 113.242 108.800 0.182 0.000 2.226 15 G HA2 -0.299 3.700 3.960 0.065 0.000 0.176 15 G HA3 -0.299 3.719 3.960 0.095 0.000 0.176 15 G C -1.514 173.433 174.900 0.079 0.000 1.042 15 G CA -0.305 44.854 45.100 0.099 0.000 0.732 15 G HN 0.376 8.774 8.290 0.180 0.000 0.494 16 G N -1.833 107.016 108.800 0.081 0.000 3.100 16 G HA2 0.298 4.286 3.960 0.047 0.000 0.174 16 G HA3 0.298 4.297 3.960 0.066 0.000 0.174 16 G C -1.917 173.015 174.900 0.053 0.000 1.136 16 G CA 0.274 45.410 45.100 0.061 0.000 0.881 16 G HN -0.555 7.799 8.290 0.106 0.000 0.616 17 T N 4.336 118.920 114.554 0.049 0.000 2.919 17 T HA 0.156 4.526 4.350 0.034 0.000 0.302 17 T C -0.723 174.012 174.700 0.059 0.000 1.031 17 T CA -1.601 60.525 62.100 0.043 0.000 1.127 17 T CB -0.425 68.464 68.868 0.035 0.000 0.952 17 T HN -0.190 8.078 8.240 0.048 0.000 0.540 18 P HA -0.091 4.378 4.420 0.082 0.000 0.298 18 P C -1.211 176.126 177.300 0.062 0.000 1.404 18 P CA 0.097 63.232 63.100 0.059 0.000 0.795 18 P CB 0.615 32.334 31.700 0.032 0.000 1.842 19 c N -3.646 114.982 118.600 0.046 0.000 2.880 19 c HA 0.248 4.837 4.570 0.032 0.000 0.320 19 c C 0.544 174.645 174.090 0.019 0.000 1.176 19 c CA -0.536 55.813 56.329 0.034 0.000 1.390 19 c CB 2.297 44.828 42.510 0.035 0.000 1.846 19 c HN -0.265 7.988 8.230 0.038 0.000 0.478 20 c N 2.759 121.366 118.600 0.012 0.000 2.684 20 c HA 0.161 4.735 4.570 0.007 0.000 0.283 20 c C -0.239 173.851 174.090 -0.000 0.000 1.346 20 c CA 0.965 57.298 56.329 0.006 0.000 1.707 20 c CB 0.211 42.725 42.510 0.007 0.000 2.137 20 c HN 0.625 8.862 8.230 0.012 0.000 0.544 21 R N 0.045 120.542 120.500 -0.005 0.000 2.576 21 R HA 0.030 4.672 4.340 -0.013 -0.310 0.283 21 R C -1.179 175.105 176.300 -0.026 0.000 1.493 21 R CA -1.121 54.972 56.100 -0.013 0.000 1.170 21 R CB -0.106 30.189 30.300 -0.009 0.000 1.189 21 R HN -0.318 7.950 8.270 -0.003 0.000 0.542 22 G N 4.069 112.846 108.800 -0.038 0.000 3.199 22 G HA2 -0.254 3.883 3.960 -0.090 0.000 0.680 22 G HA3 -0.254 3.652 3.960 -0.090 0.000 0.680 22 G C -2.174 172.694 174.900 -0.054 0.000 1.197 22 G CA -0.365 44.692 45.100 -0.072 0.000 1.143 22 G HN 0.174 8.857 8.290 -0.027 -0.410 0.492 23 R N 0.729 121.203 120.500 -0.044 0.000 2.905 23 R HA 0.221 4.564 4.340 0.004 0.000 0.260 23 R C -2.114 174.190 176.300 0.006 0.000 1.086 23 R CA -1.806 54.290 56.100 -0.006 0.000 0.978 23 R CB 2.246 32.553 30.300 0.012 0.000 1.215 23 R HN -0.702 7.536 8.270 -0.054 0.000 0.480 24 G N -1.017 107.817 108.800 0.057 0.000 2.911 24 G HA2 -0.184 3.836 3.960 0.101 0.000 0.103 24 G HA3 -0.184 3.805 3.960 0.049 0.000 0.103 24 G C -1.777 173.239 174.900 0.193 0.000 2.154 24 G CA 0.567 45.722 45.100 0.092 0.000 1.076 24 G HN 0.073 8.407 8.290 0.073 0.000 0.296 25 c N 2.856 121.521 118.600 0.108 0.000 4.545 25 c HA -0.342 4.404 4.570 -0.030 -0.193 0.300 25 c C -0.677 173.251 174.090 -0.271 0.000 1.337 25 c CA -0.154 56.196 56.329 0.034 0.000 2.032 25 c CB -2.809 39.814 42.510 0.188 0.000 1.236 25 c HN -0.068 8.193 8.230 0.052 0.000 0.774 26 I N -1.550 118.904 120.570 -0.194 0.000 2.575 26 I HA -0.014 3.833 4.170 -0.538 0.000 0.285 26 I C -0.056 175.884 176.117 -0.296 0.000 1.085 26 I CA 0.355 61.471 61.300 -0.307 0.000 1.403 26 I CB 1.781 39.704 38.000 -0.129 0.000 1.409 26 I HN -0.376 7.797 8.210 -0.063 0.000 0.557 27 c N 3.475 121.859 118.600 -0.361 0.000 2.345 27 c HA 0.196 4.636 4.570 -0.217 0.000 0.369 27 c C 0.834 174.838 174.090 -0.144 0.000 1.273 27 c CA -0.788 55.390 56.329 -0.251 0.000 2.310 27 c CB 1.010 43.345 42.510 -0.292 0.000 2.219 27 c HN 0.272 8.242 8.230 -0.434 0.000 0.587 28 S N 2.182 117.819 115.700 -0.106 0.000 2.401 28 S HA -0.031 4.403 4.470 -0.060 0.000 0.249 28 S C 0.601 175.163 174.600 -0.064 0.000 1.237 28 S CA 0.204 58.362 58.200 -0.069 0.000 1.000 28 S CB 0.673 63.841 63.200 -0.054 0.000 1.013 28 S HN 0.316 8.557 8.310 -0.114 0.000 0.494 29 I N -2.642 117.901 120.570 -0.046 0.000 2.781 29 I HA 0.207 4.352 4.170 -0.041 0.000 0.303 29 I C -0.598 175.499 176.117 -0.034 0.000 1.161 29 I CA -0.307 60.971 61.300 -0.038 0.000 1.341 29 I CB -1.830 36.153 38.000 -0.028 0.000 1.585 29 I HN 0.188 8.372 8.210 -0.043 0.000 0.567 30 M N -0.813 118.763 119.600 -0.041 0.000 1.554 30 M HA 0.110 4.574 4.480 -0.027 0.000 0.221 30 M C 0.391 176.666 176.300 -0.042 0.000 0.956 30 M CA 0.430 55.709 55.300 -0.034 0.000 0.892 30 M CB 1.110 33.694 32.600 -0.027 0.000 1.799 30 M HN -0.529 7.634 8.290 -0.054 0.095 0.677 31 G N 4.059 112.819 108.800 -0.066 0.000 2.414 31 G HA2 -0.322 3.559 3.960 -0.131 0.000 0.256 31 G HA3 -0.322 3.602 3.960 -0.060 0.000 0.256 31 G C -0.543 174.322 174.900 -0.057 0.000 1.128 31 G CA 0.658 45.710 45.100 -0.080 0.000 0.944 31 G HN 0.193 8.439 8.290 -0.074 0.000 0.500 32 T N -3.875 110.643 114.554 -0.059 0.000 3.646 32 T HA -0.003 4.332 4.350 -0.025 0.000 0.213 32 T C 0.122 174.801 174.700 -0.035 0.000 0.860 32 T CA 0.468 62.547 62.100 -0.034 0.000 1.045 32 T CB 0.760 69.616 68.868 -0.020 0.000 1.057 32 T HN -0.580 7.616 8.240 -0.073 0.000 0.340 33 N N 2.820 121.499 118.700 -0.035 0.000 2.581 33 N HA -0.061 4.666 4.740 -0.021 0.000 0.230 33 N C -0.008 175.477 175.510 -0.041 0.000 1.310 33 N CA 0.697 53.729 53.050 -0.031 0.000 0.886 33 N CB -0.393 38.077 38.487 -0.028 0.000 1.205 33 N HN 0.148 8.506 8.380 -0.036 0.000 0.488 34 c N -2.109 116.456 118.600 -0.058 0.000 2.827 34 c HA 0.024 4.621 4.570 -0.097 -0.085 0.256 34 c C -0.154 173.912 174.090 -0.039 0.000 2.097 34 c CA -0.279 55.999 56.329 -0.084 0.000 1.849 34 c CB 0.686 43.109 42.510 -0.145 0.000 1.926 34 c HN 0.082 8.080 8.230 -0.058 0.197 0.582 35 E N -3.518 116.662 120.200 -0.034 0.000 2.363 35 E HA 0.241 4.679 4.350 0.041 -0.062 0.281 35 E C -1.522 175.086 176.600 0.014 0.000 0.953 35 E CA -0.943 55.474 56.400 0.028 0.000 0.778 35 E CB 3.959 33.717 29.700 0.095 0.000 1.220 35 E HN 0.116 8.427 8.360 -0.082 0.000 0.431 36 c N 4.014 122.628 118.600 0.023 0.000 2.116 36 c HA 0.169 4.838 4.570 0.016 -0.089 0.367 36 c C 0.269 174.322 174.090 -0.061 0.000 1.039 36 c CA -0.722 55.607 56.329 0.000 0.000 1.465 36 c CB -1.909 40.605 42.510 0.007 0.000 1.783 36 c HN 0.623 8.889 8.230 0.049 -0.007 0.470 37 K N 6.604 126.968 120.400 -0.061 0.000 2.542 37 K HA -0.132 4.083 4.320 -0.174 0.000 0.276 37 K C -2.170 174.263 176.600 -0.278 0.000 0.963 37 K CA -0.372 55.830 56.287 -0.143 0.000 0.975 37 K CB -0.367 32.104 32.500 -0.048 0.000 0.901 37 K HN -0.295 7.945 8.250 -0.016 0.000 0.506 38 P HA -0.050 4.066 4.420 -0.507 0.000 0.279 38 P C -1.294 175.884 177.300 -0.203 0.000 1.318 38 P CA 0.155 62.976 63.100 -0.465 0.000 0.819 38 P CB 0.158 31.467 31.700 -0.652 0.000 0.927 39 R N 2.922 123.338 120.500 -0.141 0.000 2.745 39 R HA 0.196 4.495 4.340 -0.068 0.000 0.290 39 R C -1.695 174.572 176.300 -0.056 0.000 1.260 39 R CA -0.397 55.657 56.100 -0.077 0.000 1.045 39 R CB 0.493 30.761 30.300 -0.053 0.000 1.257 39 R HN -0.211 7.964 8.270 -0.157 0.000 0.400 40 L N 5.176 126.373 121.223 -0.043 0.000 2.416 40 L HA 0.296 4.795 4.340 -0.026 -0.175 0.188 40 L C 0.716 177.575 176.870 -0.018 0.000 1.145 40 L CA 1.113 55.936 54.840 -0.028 0.000 0.826 40 L CB 1.309 43.353 42.059 -0.024 0.000 1.064 40 L HN 0.501 8.705 8.230 -0.043 0.000 0.490 41 I N -7.888 112.672 120.570 -0.016 0.000 3.684 41 I HA -0.030 4.134 4.170 -0.010 0.000 0.308 41 I C -1.148 174.962 176.117 -0.011 0.000 1.263 41 I CA 1.609 62.902 61.300 -0.011 0.000 1.174 41 I CB -1.191 36.804 38.000 -0.008 0.000 1.021 41 I HN -0.241 7.957 8.210 -0.020 0.000 0.451 42 M N -2.379 117.212 119.600 -0.015 0.000 2.687 42 M HA 0.143 4.618 4.480 -0.009 0.000 0.413 42 M C -0.875 175.418 176.300 -0.013 0.000 1.216 42 M CA -0.391 54.901 55.300 -0.013 0.000 0.871 42 M CB -0.234 32.357 32.600 -0.015 0.000 1.481 42 M HN -0.414 7.713 8.290 -0.019 0.153 0.521 43 E N 2.284 122.476 120.200 -0.013 0.000 3.271 43 E HA 0.096 4.440 4.350 -0.009 0.000 0.331 43 E C 1.133 177.728 176.600 -0.007 0.000 0.732 43 E CA 0.694 57.088 56.400 -0.011 0.000 1.395 43 E CB 1.110 30.801 29.700 -0.016 0.000 2.445 43 E HN -0.774 7.578 8.360 -0.014 0.000 0.544 44 G N -1.631 107.164 108.800 -0.007 0.000 2.986 44 G HA2 0.035 3.992 3.960 -0.005 0.000 0.213 44 G HA3 0.035 3.992 3.960 -0.006 0.000 0.213 44 G C 0.223 175.120 174.900 -0.006 0.000 1.156 44 G CA 0.274 45.371 45.100 -0.006 0.000 0.763 44 G HN 0.305 8.590 8.290 -0.008 0.000 0.547 45 L N -0.317 120.902 121.223 -0.006 0.000 2.194 45 L HA 0.063 4.400 4.340 -0.005 0.000 0.197 45 L C 1.402 178.269 176.870 -0.005 0.000 1.106 45 L CA 0.355 55.191 54.840 -0.005 0.000 0.785 45 L CB 0.607 42.662 42.059 -0.006 0.000 0.960 45 L HN -0.588 7.637 8.230 -0.008 0.000 0.465 46 G N -1.957 106.840 108.800 -0.005 0.000 3.922 46 G HA2 -0.366 3.667 3.960 -0.005 0.000 0.208 46 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.208 46 G C 0.036 174.934 174.900 -0.004 0.000 1.491 46 G CA 1.075 46.173 45.100 -0.004 0.000 1.017 46 G HN -0.036 8.250 8.290 -0.007 0.000 0.603 47 L N -0.912 120.309 121.223 -0.003 0.000 2.541 47 L HA 0.266 4.605 4.340 -0.002 0.000 0.187 47 L C 0.518 177.386 176.870 -0.002 0.000 1.098 47 L CA 0.431 55.270 54.840 -0.002 0.000 0.846 47 L CB 0.512 42.570 42.059 -0.001 0.000 1.151 47 L HN -0.254 7.915 8.230 -0.003 0.059 0.492 48 A N 0.000 122.819 122.820 -0.002 0.000 2.254 48 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 48 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 48 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 48 A HN 0.000 8.149 8.150 -0.002 0.000 0.486