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 2wro_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.140 122.547 120.400 0.013 0.000 2.552 2 K HA 0.198 4.518 4.320 -0.000 0.000 0.276 2 K C -0.289 176.329 176.600 0.030 0.000 0.960 2 K CA 0.278 56.574 56.287 0.016 0.000 0.961 2 K CB 0.441 32.946 32.500 0.008 0.000 0.902 2 K HN 0.554 nan 8.250 nan 0.000 0.515 3 R N 0.271 120.797 120.500 0.044 0.000 2.740 3 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 3 R C 1.286 177.644 176.300 0.098 0.000 0.969 3 R CA -0.371 55.771 56.100 0.071 0.000 0.918 3 R CB 1.180 31.533 30.300 0.089 0.000 1.175 3 R HN 0.922 nan 8.270 nan 0.000 0.464 4 T N -1.555 113.067 114.554 0.114 0.000 2.751 4 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 4 T C 0.634 175.482 174.700 0.246 0.000 1.045 4 T CA 0.923 63.111 62.100 0.146 0.000 1.142 4 T CB -0.040 68.909 68.868 0.136 0.000 0.851 4 T HN 0.615 nan 8.240 nan 0.000 0.474 5 W N 2.412 123.718 121.300 0.010 0.000 2.433 5 W HA 0.340 5.001 4.660 0.000 0.000 0.331 5 W C -0.627 175.899 176.519 0.011 0.000 1.110 5 W CA -0.983 56.368 57.345 0.011 0.000 1.450 5 W CB 0.402 29.866 29.460 0.006 0.000 1.348 5 W HN 0.194 nan 8.180 nan 0.000 0.415 6 Q N 7.198 126.711 119.800 -0.479 0.000 2.815 6 Q HA 0.182 4.522 4.340 -0.000 0.000 0.329 6 Q C -1.946 173.582 176.000 -0.787 0.000 1.037 6 Q CA -1.664 53.842 55.803 -0.495 0.000 1.002 6 Q CB 0.466 29.063 28.738 -0.234 0.000 1.274 6 Q HN 0.383 nan 8.270 nan 0.000 0.452 7 P HA -0.159 nan 4.420 nan 0.000 0.261 7 P C -0.421 176.609 177.300 -0.450 0.000 1.158 7 P CA 0.639 63.109 63.100 -1.051 0.000 0.758 7 P CB 0.494 31.800 31.700 -0.656 0.000 0.763 8 N N 2.380 120.905 118.700 -0.291 0.000 2.430 8 N HA 0.121 4.861 4.740 -0.000 0.000 0.290 8 N C 1.173 176.660 175.510 -0.038 0.000 1.063 8 N CA -0.850 52.121 53.050 -0.131 0.000 0.883 8 N CB 1.053 39.475 38.487 -0.108 0.000 1.465 8 N HN 0.037 nan 8.380 nan 0.000 0.493 9 R N 2.209 122.698 120.500 -0.018 0.000 2.171 9 R HA -0.199 4.141 4.340 -0.000 0.000 0.226 9 R C 1.893 178.213 176.300 0.034 0.000 1.113 9 R CA 1.423 57.535 56.100 0.019 0.000 0.887 9 R CB -1.183 29.124 30.300 0.012 0.000 0.830 9 R HN 0.696 nan 8.270 nan 0.000 0.432 10 R N 1.120 121.632 120.500 0.020 0.000 2.154 10 R HA -0.273 4.067 4.340 -0.000 0.000 0.236 10 R C 2.151 178.475 176.300 0.040 0.000 1.121 10 R CA 2.539 58.655 56.100 0.027 0.000 0.915 10 R CB -0.400 29.908 30.300 0.013 0.000 0.856 10 R HN 0.094 nan 8.270 nan 0.000 0.431 11 K N 0.562 120.978 120.400 0.027 0.000 2.008 11 K HA -0.325 3.995 4.320 -0.000 0.000 0.233 11 K C 1.988 178.640 176.600 0.088 0.000 0.945 11 K CA 2.760 59.071 56.287 0.039 0.000 1.024 11 K CB -0.782 31.733 32.500 0.025 0.000 0.687 11 K HN 0.289 nan 8.250 nan 0.000 0.545 12 R N -0.395 120.195 120.500 0.151 0.000 2.189 12 R HA -0.303 4.037 4.340 -0.000 0.000 0.252 12 R C 2.205 178.631 176.300 0.209 0.000 1.134 12 R CA 2.392 58.653 56.100 0.268 0.000 0.954 12 R CB -0.850 29.608 30.300 0.263 0.000 0.890 12 R HN 0.512 nan 8.270 nan 0.000 0.443 13 A N 0.431 123.333 122.820 0.136 0.000 1.933 13 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 13 A C 1.980 179.619 177.584 0.091 0.000 1.175 13 A CA 1.477 53.582 52.037 0.113 0.000 0.628 13 A CB -0.266 18.783 19.000 0.083 0.000 0.814 13 A HN 0.219 nan 8.150 nan 0.000 0.444 14 K N -1.203 119.233 120.400 0.060 0.000 2.314 14 K HA 0.035 4.354 4.320 -0.000 0.000 0.198 14 K C 1.086 177.679 176.600 -0.013 0.000 1.045 14 K CA 1.114 57.418 56.287 0.028 0.000 0.988 14 K CB -0.041 32.468 32.500 0.015 0.000 0.783 14 K HN 0.396 nan 8.250 nan 0.000 0.484 15 T N -0.256 114.278 114.554 -0.034 0.000 3.086 15 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 15 T C 0.377 174.765 174.700 -0.520 0.000 1.074 15 T CA 0.277 62.248 62.100 -0.215 0.000 0.988 15 T CB 0.174 68.932 68.868 -0.182 0.000 0.988 15 T HN 0.228 nan 8.240 nan 0.000 0.530 16 H N -1.497 117.609 119.070 0.061 0.000 3.749 16 H HA 0.193 4.749 4.556 -0.000 0.000 0.266 16 H C 1.067 176.439 175.328 0.075 0.000 1.123 16 H CA -0.442 55.642 56.048 0.060 0.000 1.189 16 H CB -0.057 29.745 29.762 0.068 0.000 1.731 16 H HN 0.275 nan 8.280 nan 0.000 0.863 17 G N 0.866 109.769 108.800 0.173 0.000 2.380 17 G HA2 0.062 4.022 3.960 -0.000 0.000 0.242 17 G HA3 0.062 4.022 3.960 -0.000 0.000 0.242 17 G C 0.960 175.977 174.900 0.196 0.000 1.298 17 G CA -0.140 45.066 45.100 0.176 0.000 0.878 17 G HN 0.302 nan 8.290 nan 0.000 0.542 18 F N 2.600 122.584 119.950 0.056 0.000 2.111 18 F HA -0.299 4.228 4.527 -0.000 0.000 0.300 18 F C 2.632 178.451 175.800 0.032 0.000 1.088 18 F CA 2.357 60.383 58.000 0.043 0.000 1.243 18 F CB 0.131 39.154 39.000 0.038 0.000 0.996 18 F HN 0.527 nan 8.300 nan 0.000 0.483 19 R N 0.328 121.026 120.500 0.330 0.000 2.117 19 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 19 R C 2.270 178.561 176.300 -0.015 0.000 1.143 19 R CA 1.413 57.610 56.100 0.160 0.000 0.968 19 R CB -0.572 29.837 30.300 0.182 0.000 0.863 19 R HN 0.484 nan 8.270 nan 0.000 0.444 20 A N 0.740 123.558 122.820 -0.004 0.000 1.843 20 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 20 A C 1.988 179.526 177.584 -0.076 0.000 1.202 20 A CA 0.950 52.968 52.037 -0.032 0.000 0.607 20 A CB -0.418 18.574 19.000 -0.013 0.000 0.847 20 A HN 0.279 nan 8.150 nan 0.000 0.445 21 R N -0.992 119.459 120.500 -0.081 0.000 2.276 21 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 21 R C 1.706 177.910 176.300 -0.160 0.000 1.161 21 R CA 1.324 57.365 56.100 -0.097 0.000 1.007 21 R CB -0.360 29.893 30.300 -0.079 0.000 0.867 21 R HN 0.426 nan 8.270 nan 0.000 0.472 22 M N -0.217 119.239 119.600 -0.240 0.000 2.334 22 M HA -0.030 4.450 4.480 -0.000 0.000 0.266 22 M C 1.108 177.326 176.300 -0.136 0.000 1.082 22 M CA 1.226 56.374 55.300 -0.254 0.000 1.141 22 M CB -0.154 32.215 32.600 -0.385 0.000 1.380 22 M HN -0.033 nan 8.290 nan 0.000 0.440 23 R N 0.364 120.804 120.500 -0.099 0.000 3.192 23 R HA 0.129 4.469 4.340 -0.000 0.000 0.264 23 R C 0.107 176.378 176.300 -0.048 0.000 1.464 23 R CA 0.063 56.128 56.100 -0.059 0.000 1.309 23 R CB -0.480 29.796 30.300 -0.040 0.000 1.283 23 R HN 0.126 nan 8.270 nan 0.000 0.584 24 T N -0.797 113.724 114.554 -0.054 0.000 3.193 24 T HA 0.211 4.561 4.350 -0.000 0.000 0.332 24 T C -2.484 172.193 174.700 -0.038 0.000 1.208 24 T CA -1.707 60.369 62.100 -0.041 0.000 1.080 24 T CB 1.980 70.825 68.868 -0.038 0.000 1.180 24 T HN -0.084 nan 8.240 nan 0.000 0.469 25 P HA 0.206 nan 4.420 nan 0.000 0.251 25 P C 0.878 178.166 177.300 -0.021 0.000 1.251 25 P CA 0.472 63.558 63.100 -0.023 0.000 0.763 25 P CB -0.171 31.518 31.700 -0.018 0.000 1.067 26 G N -0.464 108.322 108.800 -0.023 0.000 2.735 26 G HA2 0.112 4.072 3.960 -0.000 0.000 0.204 26 G HA3 0.112 4.072 3.960 -0.000 0.000 0.204 26 G C 1.564 176.451 174.900 -0.021 0.000 1.218 26 G CA 0.529 45.618 45.100 -0.018 0.000 0.612 26 G HN 0.251 nan 8.290 nan 0.000 0.913 27 G N 1.082 109.865 108.800 -0.029 0.000 2.446 27 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 27 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 27 G C 1.775 176.648 174.900 -0.045 0.000 1.168 27 G CA 1.044 46.124 45.100 -0.034 0.000 0.771 27 G HN 0.378 nan 8.290 nan 0.000 0.551 28 R N -0.012 120.454 120.500 -0.057 0.000 2.133 28 R HA -0.066 4.274 4.340 -0.000 0.000 0.247 28 R C 2.268 178.547 176.300 -0.036 0.000 1.151 28 R CA 1.250 57.314 56.100 -0.060 0.000 0.971 28 R CB -0.101 30.167 30.300 -0.054 0.000 0.866 28 R HN 0.137 nan 8.270 nan 0.000 0.447 29 K N 0.390 120.776 120.400 -0.025 0.000 2.525 29 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 29 K C 1.493 178.087 176.600 -0.009 0.000 1.029 29 K CA 0.536 56.815 56.287 -0.014 0.000 1.029 29 K CB 0.524 33.017 32.500 -0.012 0.000 0.814 29 K HN 0.104 nan 8.250 nan 0.000 0.503 30 V N 0.520 120.428 119.914 -0.010 0.000 3.471 30 V HA -0.022 4.098 4.120 -0.000 0.000 0.258 30 V C 1.971 178.067 176.094 0.003 0.000 1.192 30 V CA 0.565 62.864 62.300 -0.001 0.000 1.116 30 V CB -0.164 31.662 31.823 0.005 0.000 0.792 30 V HN 0.120 nan 8.190 nan 0.000 0.459 31 L N -0.090 121.130 121.223 -0.004 0.000 2.062 31 L HA 0.025 4.365 4.340 -0.000 0.000 0.202 31 L C 2.406 179.284 176.870 0.014 0.000 1.079 31 L CA 1.260 56.105 54.840 0.007 0.000 0.755 31 L CB -0.665 41.385 42.059 -0.015 0.000 0.913 31 L HN 0.151 nan 8.230 nan 0.000 0.445 32 K N 0.376 120.779 120.400 0.005 0.000 2.374 32 K HA -0.227 4.093 4.320 -0.000 0.000 0.202 32 K C 2.017 178.624 176.600 0.011 0.000 1.044 32 K CA 1.473 57.765 56.287 0.008 0.000 0.933 32 K CB 0.110 32.611 32.500 0.001 0.000 0.745 32 K HN 0.295 nan 8.250 nan 0.000 0.474 33 R N -1.335 119.171 120.500 0.009 0.000 2.164 33 R HA 0.148 4.488 4.340 -0.000 0.000 0.198 33 R C 2.287 178.593 176.300 0.010 0.000 1.028 33 R CA -0.331 55.773 56.100 0.007 0.000 1.083 33 R CB -0.103 30.197 30.300 0.001 0.000 1.026 33 R HN -0.018 nan 8.270 nan 0.000 0.514 34 R N 1.448 121.957 120.500 0.015 0.000 2.091 34 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 34 R C 2.117 178.436 176.300 0.030 0.000 1.136 34 R CA 1.551 57.662 56.100 0.018 0.000 0.959 34 R CB -0.159 30.159 30.300 0.030 0.000 0.856 34 R HN 0.199 nan 8.270 nan 0.000 0.437 35 R N 0.006 120.532 120.500 0.042 0.000 2.073 35 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 35 R C 2.431 178.757 176.300 0.043 0.000 1.134 35 R CA 1.404 57.536 56.100 0.054 0.000 0.952 35 R CB -0.357 29.977 30.300 0.056 0.000 0.850 35 R HN 0.341 nan 8.270 nan 0.000 0.433 36 Q N 1.277 121.095 119.800 0.030 0.000 1.993 36 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 36 Q C 2.007 178.019 176.000 0.019 0.000 0.984 36 Q CA 1.925 57.743 55.803 0.024 0.000 0.837 36 Q CB -0.045 28.702 28.738 0.015 0.000 0.902 36 Q HN -0.020 nan 8.270 nan 0.000 0.423 37 K N 0.160 120.565 120.400 0.008 0.000 2.304 37 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 37 K C 0.157 176.753 176.600 -0.007 0.000 1.044 37 K CA 1.456 57.739 56.287 -0.006 0.000 0.932 37 K CB -0.829 31.660 32.500 -0.018 0.000 0.735 37 K HN 0.468 nan 8.250 nan 0.000 0.468 38 G N 1.121 109.932 108.800 0.018 0.000 2.815 38 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 38 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 38 G C -0.925 173.981 174.900 0.010 0.000 0.971 38 G CA 0.096 45.223 45.100 0.046 0.000 1.124 38 G HN 0.275 nan 8.290 nan 0.000 0.435 39 R N 0.762 121.293 120.500 0.051 0.000 2.854 39 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 39 R C 0.196 176.629 176.300 0.222 0.000 0.994 39 R CA -1.094 55.000 56.100 -0.010 0.000 0.945 39 R CB 0.987 31.272 30.300 -0.024 0.000 1.194 39 R HN 0.401 nan 8.270 nan 0.000 0.476 40 W N 0.907 122.210 121.300 0.005 0.000 3.139 40 W HA 0.135 4.795 4.660 -0.000 0.000 0.260 40 W C -0.027 176.496 176.519 0.006 0.000 1.312 40 W CA -0.149 57.198 57.345 0.004 0.000 1.606 40 W CB -0.147 29.313 29.460 -0.000 0.000 1.118 40 W HN 0.247 nan 8.180 nan 0.000 0.675 41 R N -0.492 120.121 120.500 0.188 0.000 2.584 41 R HA 0.372 4.712 4.340 -0.000 0.000 0.276 41 R C 0.235 176.591 176.300 0.092 0.000 1.046 41 R CA -0.452 55.721 56.100 0.120 0.000 0.906 41 R CB 1.041 31.396 30.300 0.092 0.000 1.215 41 R HN -0.150 nan 8.270 nan 0.000 0.449 42 L N -0.337 120.950 121.223 0.107 0.000 2.467 42 L HA 0.308 4.648 4.340 -0.000 0.000 0.213 42 L C 0.094 177.034 176.870 0.117 0.000 1.053 42 L CA 0.482 55.389 54.840 0.113 0.000 0.847 42 L CB 0.613 42.769 42.059 0.161 0.000 1.075 42 L HN 0.531 nan 8.230 nan 0.000 0.479 43 T N 1.767 116.404 114.554 0.138 0.000 2.893 43 T HA 0.316 4.666 4.350 -0.000 0.000 0.324 43 T C -2.399 172.359 174.700 0.097 0.000 1.082 43 T CA -1.135 61.051 62.100 0.143 0.000 0.983 43 T CB 1.172 70.169 68.868 0.214 0.000 1.005 43 T HN -0.173 nan 8.240 nan 0.000 0.475 44 P HA 0.041 nan 4.420 nan 0.000 0.245 44 P C 0.246 177.582 177.300 0.060 0.000 1.123 44 P CA 0.125 63.245 63.100 0.035 0.000 0.853 44 P CB -0.261 31.429 31.700 -0.017 0.000 0.786 45 A N 3.289 126.142 122.820 0.056 0.000 2.671 45 A HA 0.105 4.425 4.320 -0.000 0.000 0.227 45 A C 0.236 177.858 177.584 0.063 0.000 1.122 45 A CA 0.632 52.701 52.037 0.054 0.000 0.846 45 A CB 0.015 19.043 19.000 0.045 0.000 1.001 45 A HN 0.388 nan 8.150 nan 0.000 0.506 46 V N 2.489 122.436 119.914 0.056 0.000 2.882 46 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 46 V C -0.299 175.820 176.094 0.042 0.000 1.273 46 V CA -0.430 61.907 62.300 0.060 0.000 0.949 46 V CB 1.896 33.763 31.823 0.073 0.000 1.071 46 V HN 1.323 nan 8.190 nan 0.000 0.432 47 R N 3.736 124.258 120.500 0.038 0.000 2.771 47 R HA 0.950 5.290 4.340 -0.000 0.000 0.274 47 R C -1.163 175.150 176.300 0.022 0.000 0.987 47 R CA -0.994 55.121 56.100 0.025 0.000 0.908 47 R CB 3.060 33.373 30.300 0.021 0.000 1.213 47 R HN 0.667 nan 8.270 nan 0.000 0.468 48 K N -1.007 119.402 120.400 0.016 0.000 2.491 48 K HA 0.842 5.162 4.320 -0.000 0.000 0.275 48 K C -1.161 175.444 176.600 0.008 0.000 0.982 48 K CA -0.675 55.620 56.287 0.012 0.000 0.794 48 K CB 1.073 33.581 32.500 0.013 0.000 1.488 48 K HN 0.953 nan 8.250 nan 0.000 0.360 49 R N 0.000 120.504 120.500 0.006 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535