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 2ro4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSTGIVRKV DELGRVVIPI ELRRTLGIAE KDALEIYVDD EKIILKKYKP DATA SEQUENCE NMT 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N -1.213 119.190 120.400 0.004 0.000 2.642 2 K HA 0.530 4.853 4.320 0.005 0.000 0.273 2 K C -0.510 176.093 176.600 0.005 0.000 1.029 2 K CA -0.859 55.431 56.287 0.005 0.000 1.071 2 K CB 1.257 33.760 32.500 0.004 0.000 1.451 2 K HN -0.548 7.704 8.250 0.004 0.000 0.559 3 S N 1.162 116.866 115.700 0.006 0.000 2.634 3 S HA -0.066 4.408 4.470 0.007 0.000 0.254 3 S C -0.932 173.672 174.600 0.007 0.000 1.299 3 S CA 1.753 59.957 58.200 0.007 0.000 0.974 3 S CB 0.364 63.569 63.200 0.008 0.000 1.001 3 S HN 0.231 8.901 8.310 0.006 -0.356 0.584 4 T N 0.585 115.144 114.554 0.008 0.000 3.599 4 T HA -0.188 4.167 4.350 0.009 0.000 0.405 4 T C -0.267 174.437 174.700 0.007 0.000 0.764 4 T CA 0.785 62.889 62.100 0.008 0.000 2.142 4 T CB -0.680 68.192 68.868 0.007 0.000 1.737 4 T HN 0.039 8.284 8.240 0.009 0.000 0.773 5 G N 0.106 108.910 108.800 0.007 0.000 2.203 5 G HA2 -0.349 3.616 3.960 0.007 0.000 0.231 5 G HA3 -0.349 3.615 3.960 0.006 0.000 0.231 5 G C -1.016 173.888 174.900 0.006 0.000 1.058 5 G CA -0.355 44.749 45.100 0.007 0.000 0.781 5 G HN -0.010 8.285 8.290 0.009 0.000 0.496 6 I N -0.037 120.537 120.570 0.006 0.000 2.412 6 I HA 0.244 4.417 4.170 0.004 0.000 0.296 6 I C -0.851 175.269 176.117 0.005 0.000 0.987 6 I CA -1.187 60.116 61.300 0.005 0.000 1.180 6 I CB 2.257 40.260 38.000 0.005 0.000 1.340 6 I HN -0.513 7.701 8.210 0.007 0.000 0.455 7 V N 8.629 128.545 119.914 0.004 0.000 2.461 7 V HA 0.115 4.237 4.120 0.004 0.000 0.275 7 V C -0.567 175.529 176.094 0.004 0.000 1.047 7 V CA 0.176 62.478 62.300 0.004 0.000 0.955 7 V CB 0.682 32.507 31.823 0.003 0.000 0.988 7 V HN 0.094 8.287 8.190 0.004 0.000 0.471 8 R N 7.014 127.516 120.500 0.004 0.000 2.854 8 R HA 0.296 4.638 4.340 0.003 0.000 0.271 8 R C -1.185 175.116 176.300 0.003 0.000 0.994 8 R CA -1.016 55.086 56.100 0.003 0.000 0.945 8 R CB 1.788 32.091 30.300 0.004 0.000 1.194 8 R HN 0.220 8.492 8.270 0.004 0.000 0.476 9 K N 2.156 122.557 120.400 0.002 0.000 2.107 9 K HA 0.240 4.561 4.320 0.001 0.000 0.251 9 K C 0.843 177.444 176.600 0.002 0.000 1.012 9 K CA -0.305 55.983 56.287 0.002 0.000 0.920 9 K CB 0.621 33.122 32.500 0.001 0.000 1.033 9 K HN 0.110 8.362 8.250 0.002 0.000 0.478 10 V N -0.242 119.672 119.914 0.001 0.000 2.620 10 V HA -0.217 3.903 4.120 0.001 0.000 0.194 10 V C 0.897 176.991 176.094 0.001 0.000 1.155 10 V CA 1.803 64.103 62.300 0.001 0.000 1.265 10 V CB 0.334 32.157 31.823 -0.000 0.000 0.841 10 V HN 0.162 8.353 8.190 0.000 0.000 0.488 11 D N -4.215 116.185 120.400 -0.000 0.000 1.790 11 D HA -0.080 4.560 4.640 -0.000 0.000 0.086 11 D C -1.108 175.191 176.300 -0.001 0.000 1.464 11 D CA 0.574 54.574 54.000 -0.000 0.000 0.623 11 D CB -0.177 40.623 40.800 -0.000 0.000 3.228 11 D HN -0.087 8.283 8.370 -0.001 0.000 0.192 12 E N -1.969 118.230 120.200 -0.002 0.000 2.967 12 E HA -0.057 4.292 4.350 -0.002 0.000 0.287 12 E C 0.396 176.994 176.600 -0.003 0.000 1.132 12 E CA 0.234 56.633 56.400 -0.002 0.000 2.067 12 E CB 0.288 29.987 29.700 -0.002 0.000 2.121 12 E HN -0.183 8.176 8.360 -0.001 0.000 1.046 13 L N -2.708 118.513 121.223 -0.003 0.000 2.552 13 L HA 0.129 4.467 4.340 -0.004 0.000 0.227 13 L C 1.073 177.941 176.870 -0.003 0.000 1.146 13 L CA 1.023 55.861 54.840 -0.003 0.000 0.858 13 L CB 0.163 42.220 42.059 -0.004 0.000 0.969 13 L HN 0.017 8.246 8.230 -0.003 0.000 0.451 14 G N -2.636 106.162 108.800 -0.003 0.000 2.738 14 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.195 14 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.195 14 G C -0.852 174.047 174.900 -0.000 0.000 1.001 14 G CA -0.494 44.605 45.100 -0.002 0.000 0.759 14 G HN -0.351 7.888 8.290 -0.002 0.050 0.494 15 R N 2.369 122.868 120.500 -0.000 0.000 2.586 15 R HA -0.245 4.096 4.340 0.002 0.000 0.346 15 R C -0.557 175.744 176.300 0.002 0.000 1.044 15 R CA 0.669 56.769 56.100 0.001 0.000 1.004 15 R CB -0.177 30.122 30.300 0.000 0.000 0.968 15 R HN -0.116 8.153 8.270 -0.001 0.000 0.438 16 V N 4.368 124.284 119.914 0.004 0.000 2.509 16 V HA 0.008 4.130 4.120 0.003 0.000 0.284 16 V C -0.423 175.675 176.094 0.006 0.000 1.047 16 V CA -1.674 60.629 62.300 0.004 0.000 0.952 16 V CB 2.118 33.944 31.823 0.005 0.000 0.988 16 V HN -0.084 8.109 8.190 0.004 0.000 0.469 17 V N 9.135 129.052 119.914 0.005 0.000 2.381 17 V HA -0.141 3.983 4.120 0.006 0.000 0.257 17 V C -0.652 175.446 176.094 0.007 0.000 1.057 17 V CA 0.018 62.321 62.300 0.006 0.000 1.013 17 V CB -0.764 31.061 31.823 0.004 0.000 1.069 17 V HN -0.085 8.108 8.190 0.004 0.000 0.484 18 I N 7.932 128.507 120.570 0.009 0.000 2.618 18 I HA 0.016 4.193 4.170 0.011 0.000 0.284 18 I C -1.099 175.023 176.117 0.009 0.000 1.146 18 I CA -3.615 57.691 61.300 0.011 0.000 1.425 18 I CB -1.051 36.957 38.000 0.013 0.000 1.383 18 I HN -0.401 7.814 8.210 0.009 0.000 0.562 19 P HA 0.074 4.499 4.420 0.007 0.000 0.263 19 P C 0.466 177.771 177.300 0.008 0.000 1.175 19 P CA -0.127 62.978 63.100 0.008 0.000 0.761 19 P CB 0.785 32.490 31.700 0.008 0.000 0.794 20 I N 4.151 124.725 120.570 0.007 0.000 2.335 20 I HA -0.424 3.751 4.170 0.008 0.000 0.251 20 I C 0.989 177.110 176.117 0.007 0.000 1.129 20 I CA 2.899 64.204 61.300 0.007 0.000 1.402 20 I CB 0.283 38.287 38.000 0.006 0.000 1.069 20 I HN 0.213 8.427 8.210 0.006 0.000 0.424 21 E N -1.572 118.633 120.200 0.007 0.000 2.208 21 E HA -0.271 4.082 4.350 0.006 0.000 0.193 21 E C 1.317 177.921 176.600 0.008 0.000 0.988 21 E CA 2.650 59.054 56.400 0.007 0.000 0.828 21 E CB -0.950 28.754 29.700 0.006 0.000 0.763 21 E HN 0.097 8.437 8.360 0.007 0.024 0.478 22 L N -0.605 120.624 121.223 0.009 0.000 2.102 22 L HA -0.074 4.272 4.340 0.010 0.000 0.202 22 L C 2.318 179.196 176.870 0.013 0.000 1.076 22 L CA 2.385 57.231 54.840 0.011 0.000 0.761 22 L CB 0.190 42.257 42.059 0.013 0.000 0.921 22 L HN -0.182 7.865 8.230 0.009 0.188 0.444 23 R N -2.146 118.362 120.500 0.013 0.000 2.120 23 R HA -0.338 4.013 4.340 0.018 0.000 0.234 23 R C 1.835 178.143 176.300 0.014 0.000 1.123 23 R CA 2.820 58.929 56.100 0.015 0.000 0.975 23 R CB -1.116 29.192 30.300 0.014 0.000 0.866 23 R HN 0.143 8.421 8.270 0.012 0.000 0.446 24 R N -0.795 119.712 120.500 0.011 0.000 2.092 24 R HA -0.224 4.121 4.340 0.010 0.000 0.231 24 R C 1.924 178.230 176.300 0.009 0.000 1.119 24 R CA 3.393 59.499 56.100 0.009 0.000 0.970 24 R CB -0.366 29.938 30.300 0.007 0.000 0.864 24 R HN -0.133 8.130 8.270 0.010 0.013 0.440 25 T N 1.249 115.808 114.554 0.009 0.000 2.788 25 T HA -0.288 4.066 4.350 0.006 0.000 0.268 25 T C 1.573 176.279 174.700 0.009 0.000 1.044 25 T CA 3.898 66.003 62.100 0.008 0.000 1.139 25 T CB -0.056 68.816 68.868 0.007 0.000 0.867 25 T HN -0.400 7.649 8.240 0.009 0.197 0.454 26 L N -5.238 115.992 121.223 0.012 0.000 2.509 26 L HA 0.034 4.381 4.340 0.012 0.000 0.222 26 L C 0.323 177.203 176.870 0.017 0.000 1.123 26 L CA -0.109 54.740 54.840 0.016 0.000 0.856 26 L CB 0.159 42.231 42.059 0.023 0.000 0.985 26 L HN -0.644 7.470 8.230 0.014 0.124 0.456 27 G N -0.870 107.939 108.800 0.015 0.000 2.249 27 G HA2 -0.311 3.656 3.960 0.013 0.000 0.273 27 G HA3 -0.311 3.657 3.960 0.014 0.000 0.273 27 G C -0.178 174.734 174.900 0.021 0.000 1.036 27 G CA 0.918 46.027 45.100 0.015 0.000 0.824 27 G HN -0.671 7.416 8.290 0.013 0.210 0.504 28 I N -6.793 113.791 120.570 0.023 0.000 2.982 28 I HA 0.478 4.805 4.170 0.030 -0.139 0.312 28 I C -2.217 173.912 176.117 0.020 0.000 1.041 28 I CA -2.085 59.232 61.300 0.027 0.000 1.053 28 I CB 2.566 40.588 38.000 0.036 0.000 1.248 28 I HN -0.369 7.832 8.210 0.021 0.021 0.471 29 A N -0.860 121.971 122.820 0.019 0.000 2.590 29 A HA 0.186 4.514 4.320 0.012 0.000 0.294 29 A C -1.142 176.448 177.584 0.010 0.000 1.046 29 A CA -0.006 52.039 52.037 0.013 0.000 0.684 29 A CB 1.847 20.854 19.000 0.011 0.000 1.279 29 A HN -0.134 8.243 8.150 0.022 -0.215 0.415 30 E N 0.956 121.160 120.200 0.006 0.000 3.824 30 E HA -0.508 3.843 4.350 0.002 0.000 0.348 30 E C 0.234 176.833 176.600 -0.001 0.000 1.411 30 E CA 2.619 59.020 56.400 0.002 0.000 1.798 30 E CB -2.073 27.628 29.700 0.002 0.000 1.612 30 E HN 0.609 8.973 8.360 0.007 0.000 0.300 31 K N 0.274 120.674 120.400 -0.001 0.000 2.439 31 K HA -0.030 4.284 4.320 -0.011 0.000 0.197 31 K C 0.297 176.891 176.600 -0.010 0.000 1.041 31 K CA 0.303 56.586 56.287 -0.007 0.000 0.970 31 K CB -0.530 31.968 32.500 -0.004 0.000 0.773 31 K HN 0.032 8.283 8.250 0.001 0.000 0.479 32 D N 0.164 120.565 120.400 0.001 0.000 2.414 32 D HA -0.019 4.627 4.640 0.009 0.000 0.251 32 D C -1.552 174.746 176.300 -0.004 0.000 1.252 32 D CA 0.543 54.550 54.000 0.010 0.000 0.999 32 D CB 1.005 41.824 40.800 0.033 0.000 1.093 32 D HN -0.261 7.915 8.370 0.005 0.198 0.515 33 A N -1.429 121.398 122.820 0.011 0.000 2.423 33 A HA 0.333 4.636 4.320 -0.027 0.000 0.304 33 A C -1.690 175.946 177.584 0.087 0.000 1.104 33 A CA -0.711 51.319 52.037 -0.012 0.000 0.757 33 A CB 2.695 21.580 19.000 -0.192 0.000 1.313 33 A HN 0.216 8.398 8.150 0.053 0.000 0.423 34 L N -0.652 120.615 121.223 0.073 0.000 2.341 34 L HA 0.259 4.821 4.340 0.135 -0.141 0.267 34 L C -0.383 176.566 176.870 0.131 0.000 1.009 34 L CA -0.656 54.248 54.840 0.107 0.000 0.819 34 L CB 3.460 45.559 42.059 0.066 0.000 1.323 34 L HN 0.301 8.547 8.230 0.028 0.000 0.425 35 E N 2.369 122.656 120.200 0.145 0.000 2.035 35 E HA 0.173 4.616 4.350 0.155 0.000 0.271 35 E C -1.274 175.397 176.600 0.117 0.000 0.953 35 E CA -1.019 55.468 56.400 0.144 0.000 0.777 35 E CB 0.892 30.674 29.700 0.138 0.000 1.104 35 E HN 0.720 9.027 8.360 0.127 0.129 0.408 36 I N 6.298 126.934 120.570 0.108 0.000 2.352 36 I HA 0.234 4.619 4.170 0.109 -0.150 0.290 36 I C -0.201 176.010 176.117 0.156 0.000 1.036 36 I CA -0.703 60.661 61.300 0.106 0.000 1.336 36 I CB 0.595 38.632 38.000 0.061 0.000 1.407 36 I HN 0.465 8.734 8.210 0.097 0.000 0.497 37 Y N 9.070 129.382 120.300 0.020 0.000 2.562 37 Y HA 0.299 4.858 4.550 0.016 0.000 0.343 37 Y C -2.526 173.381 175.900 0.011 0.000 1.025 37 Y CA -1.468 56.641 58.100 0.016 0.000 1.082 37 Y CB 4.290 42.758 38.460 0.015 0.000 1.264 37 Y HN 1.033 9.337 8.280 0.229 0.113 0.478 38 V N 3.551 122.960 119.914 -0.842 0.000 2.555 38 V HA 0.304 4.229 4.120 -0.325 0.000 0.302 38 V C -1.750 173.850 176.094 -0.824 0.000 1.038 38 V CA -1.108 60.835 62.300 -0.596 0.000 0.887 38 V CB 2.540 34.164 31.823 -0.332 0.000 0.991 38 V HN 0.209 7.667 8.190 -1.219 0.000 0.434 39 D N 8.624 128.810 120.400 -0.356 0.000 2.412 39 D HA 0.283 4.794 4.640 -0.213 0.000 0.276 39 D C -0.587 175.662 176.300 -0.085 0.000 1.196 39 D CA -1.170 52.728 54.000 -0.170 0.000 0.905 39 D CB 0.550 41.366 40.800 0.027 0.000 1.081 39 D HN 0.519 8.655 8.370 -0.222 0.100 0.502 40 D N 3.900 124.243 120.400 -0.094 0.000 4.542 40 D HA -0.451 4.157 4.640 -0.053 0.000 0.206 40 D C -0.134 176.137 176.300 -0.048 0.000 0.668 40 D CA 3.139 57.108 54.000 -0.052 0.000 1.597 40 D CB -0.461 40.326 40.800 -0.022 0.000 0.989 40 D HN 0.358 8.647 8.370 -0.136 0.000 0.426 41 E N 0.645 120.826 120.200 -0.032 0.000 2.583 41 E HA 0.170 4.503 4.350 -0.029 0.000 0.213 41 E C -1.155 175.431 176.600 -0.023 0.000 0.989 41 E CA -0.077 56.308 56.400 -0.025 0.000 0.991 41 E CB 0.553 30.245 29.700 -0.014 0.000 1.040 41 E HN 0.009 8.333 8.360 -0.025 0.021 0.481 42 K N -1.126 119.256 120.400 -0.030 0.000 2.466 42 K HA 0.345 4.656 4.320 -0.015 0.000 0.260 42 K C -1.894 174.685 176.600 -0.035 0.000 1.011 42 K CA -1.246 55.029 56.287 -0.020 0.000 0.871 42 K CB 3.190 35.690 32.500 -0.000 0.000 1.404 42 K HN -0.164 7.871 8.250 -0.042 0.190 0.450 43 I N -0.555 120.007 120.570 -0.014 0.000 2.474 43 I HA 0.288 4.430 4.170 -0.047 0.000 0.294 43 I C -0.844 175.295 176.117 0.036 0.000 1.005 43 I CA -1.072 60.222 61.300 -0.010 0.000 1.113 43 I CB 2.264 40.260 38.000 -0.006 0.000 1.289 43 I HN 0.123 8.331 8.210 -0.002 0.000 0.436 44 I N 6.332 126.951 120.570 0.082 0.000 2.382 44 I HA 0.331 4.563 4.170 0.105 0.000 0.286 44 I C -1.901 174.296 176.117 0.134 0.000 1.002 44 I CA -1.745 59.644 61.300 0.148 0.000 1.135 44 I CB 0.687 38.877 38.000 0.318 0.000 1.288 44 I HN 1.040 9.184 8.210 0.057 0.101 0.448 45 L N 6.316 127.591 121.223 0.087 0.000 2.316 45 L HA 0.456 4.995 4.340 0.091 -0.145 0.280 45 L C -0.300 176.607 176.870 0.062 0.000 1.006 45 L CA -1.281 53.604 54.840 0.075 0.000 0.836 45 L CB 0.865 42.956 42.059 0.054 0.000 1.221 45 L HN 0.397 8.670 8.230 0.071 0.000 0.418 46 K N 5.584 126.023 120.400 0.064 0.000 2.106 46 K HA 0.321 4.661 4.320 0.033 0.000 0.246 46 K C -1.043 175.590 176.600 0.056 0.000 0.987 46 K CA -1.567 54.745 56.287 0.043 0.000 0.904 46 K CB 2.985 35.498 32.500 0.021 0.000 1.071 46 K HN 0.569 8.867 8.250 0.080 0.000 0.453 47 K N 0.655 121.081 120.400 0.044 0.000 2.355 47 K HA -0.187 4.182 4.320 0.082 0.000 0.270 47 K C -0.821 175.833 176.600 0.090 0.000 1.003 47 K CA 0.614 56.940 56.287 0.066 0.000 0.957 47 K CB 0.218 32.742 32.500 0.041 0.000 0.939 47 K HN 0.097 8.363 8.250 0.027 0.000 0.482 48 Y N 3.443 123.747 120.300 0.006 0.000 2.544 48 Y HA -0.298 4.394 4.550 0.006 -0.138 0.330 48 Y C -0.108 175.793 175.900 0.001 0.000 1.136 48 Y CA 1.209 59.312 58.100 0.005 0.000 1.417 48 Y CB 0.286 38.750 38.460 0.006 0.000 1.229 48 Y HN -0.063 8.268 8.280 0.234 0.089 0.532 49 K N 8.831 128.896 120.400 -0.559 0.000 2.382 49 K HA 0.049 4.223 4.320 -0.243 0.000 0.286 49 K C -1.770 174.472 176.600 -0.597 0.000 1.062 49 K CA -2.274 53.743 56.287 -0.450 0.000 1.000 49 K CB -0.256 32.044 32.500 -0.332 0.000 0.954 49 K HN 0.259 8.572 8.250 -0.525 -0.378 0.470 50 P HA 0.002 4.393 4.420 -0.048 0.000 0.276 50 P C -0.988 176.254 177.300 -0.096 0.000 1.253 50 P CA -0.588 62.444 63.100 -0.113 0.000 0.766 50 P CB 0.626 32.318 31.700 -0.013 0.000 0.845 51 N N 6.175 124.847 118.700 -0.047 0.000 2.968 51 N HA 0.022 4.732 4.740 -0.050 0.000 0.271 51 N C -1.207 174.307 175.510 0.006 0.000 1.174 51 N CA -0.334 52.702 53.050 -0.023 0.000 1.096 51 N CB -0.326 38.164 38.487 0.004 0.000 1.403 51 N HN 0.269 8.655 8.380 0.011 0.000 0.522 52 M N 3.281 122.879 119.600 -0.004 0.000 2.085 52 M HA 0.353 4.840 4.480 0.012 0.000 0.309 52 M C -0.500 175.799 176.300 -0.002 0.000 0.947 52 M CA -0.651 54.652 55.300 0.005 0.000 0.918 52 M CB 0.041 32.646 32.600 0.009 0.000 1.504 52 M HN -0.344 7.902 8.290 -0.019 0.033 0.420 53 T N 0.000 114.554 114.554 0.001 0.000 0.000 53 T HA 0.000 4.348 4.350 -0.003 0.000 0.000 53 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 53 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 53 T HN 0.000 8.243 8.240 0.004 0.000 0.000