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 2eml_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECSVCGK AFSHRQSLSV HQRIHSGKKP SGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.324 115.374 115.700 -0.003 0.000 2.614 2 S HA 0.370 4.838 4.470 -0.003 0.000 0.288 2 S C -0.135 174.463 174.600 -0.003 0.000 1.137 2 S CA 0.198 58.397 58.200 -0.003 0.000 0.992 2 S CB 1.448 64.647 63.200 -0.002 0.000 1.026 2 S HN -0.050 8.259 8.310 -0.003 0.000 0.486 3 S N 4.802 120.500 115.700 -0.003 0.000 2.748 3 S HA 0.090 4.558 4.470 -0.004 0.000 0.241 3 S C -0.197 174.400 174.600 -0.004 0.000 1.064 3 S CA 0.510 58.707 58.200 -0.004 0.000 0.892 3 S CB 0.329 63.526 63.200 -0.004 0.000 0.810 3 S HN 0.497 8.805 8.310 -0.003 0.000 0.555 4 G N 1.308 110.106 108.800 -0.004 0.000 2.392 4 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.215 4 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.215 4 G C -1.043 173.854 174.900 -0.005 0.000 1.097 4 G CA -0.153 44.945 45.100 -0.004 0.000 0.840 4 G HN -0.079 8.209 8.290 -0.004 0.000 0.492 5 S N -0.500 115.197 115.700 -0.005 0.000 2.582 5 S HA 0.120 4.586 4.470 -0.006 0.000 0.296 5 S C -1.011 173.585 174.600 -0.006 0.000 1.118 5 S CA 0.343 58.540 58.200 -0.006 0.000 0.947 5 S CB 1.728 64.924 63.200 -0.007 0.000 1.131 5 S HN -0.546 7.761 8.310 -0.005 0.000 0.453 6 S N 5.464 121.160 115.700 -0.006 0.000 2.484 6 S HA 0.179 4.645 4.470 -0.006 0.000 0.242 6 S C -0.394 174.201 174.600 -0.008 0.000 1.158 6 S CA -0.069 58.127 58.200 -0.006 0.000 1.162 6 S CB 0.674 63.871 63.200 -0.005 0.000 0.850 6 S HN 0.546 8.853 8.310 -0.006 0.000 0.477 7 G N 1.983 110.778 108.800 -0.009 0.000 2.269 7 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.237 7 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.237 7 G C -0.242 174.653 174.900 -0.010 0.000 0.761 7 G CA 0.370 45.464 45.100 -0.010 0.000 1.141 7 G HN -0.098 8.111 8.290 -0.008 0.076 0.319 8 T N 2.630 117.178 114.554 -0.010 0.000 3.240 8 T HA 0.034 4.381 4.350 -0.006 0.000 0.248 8 T C 0.282 174.976 174.700 -0.010 0.000 0.929 8 T CA 0.196 62.291 62.100 -0.008 0.000 0.939 8 T CB 0.764 69.628 68.868 -0.007 0.000 1.114 8 T HN -0.087 8.147 8.240 -0.011 0.000 0.558 9 G N 1.545 110.338 108.800 -0.013 0.000 2.293 9 G HA2 0.036 3.988 3.960 -0.014 0.000 0.180 9 G HA3 0.036 3.982 3.960 -0.024 0.000 0.180 9 G C -0.998 173.893 174.900 -0.015 0.000 1.517 9 G CA 0.219 45.309 45.100 -0.017 0.000 0.645 9 G HN -0.368 7.830 8.290 -0.012 0.084 1.119 10 E N 0.361 120.552 120.200 -0.015 0.000 2.892 10 E HA -0.277 4.063 4.350 -0.016 0.000 0.273 10 E C -0.956 175.639 176.600 -0.008 0.000 0.921 10 E CA 0.758 57.150 56.400 -0.015 0.000 0.968 10 E CB 0.097 29.786 29.700 -0.017 0.000 0.941 10 E HN -0.192 8.159 8.360 -0.016 0.000 0.492 11 K N 4.262 124.660 120.400 -0.004 0.000 2.480 11 K HA 0.251 4.570 4.320 -0.002 0.000 0.258 11 K C -1.338 175.224 176.600 -0.063 0.000 0.990 11 K CA -2.590 53.700 56.287 0.005 0.000 0.857 11 K CB 1.224 33.774 32.500 0.083 0.000 1.384 11 K HN 0.239 8.486 8.250 -0.005 0.000 0.446 12 P HA 0.031 4.259 4.420 -0.320 0.000 0.239 12 P C -1.033 175.840 177.300 -0.711 0.000 1.184 12 P CA 0.913 63.719 63.100 -0.490 0.000 0.760 12 P CB 0.520 31.798 31.700 -0.703 0.000 0.884 13 Y N -1.775 118.559 120.300 0.056 0.000 2.333 13 Y HA 0.170 4.759 4.550 0.065 0.000 0.324 13 Y C -2.412 173.599 175.900 0.184 0.000 1.033 13 Y CA -1.270 56.889 58.100 0.098 0.000 1.224 13 Y CB 1.214 39.731 38.460 0.095 0.000 1.120 13 Y HN -0.505 7.691 8.280 0.023 0.098 0.457 14 E N 3.845 124.202 120.200 0.262 0.000 2.263 14 E HA 0.361 5.028 4.350 0.309 -0.131 0.268 14 E C -1.551 175.188 176.600 0.232 0.000 0.884 14 E CA -1.847 54.693 56.400 0.233 0.000 0.766 14 E CB 2.740 32.500 29.700 0.101 0.000 1.196 14 E HN -0.143 8.334 8.360 0.194 0.000 0.416 15 C N 6.303 125.794 119.300 0.319 0.000 2.689 15 C HA 0.137 4.752 4.460 0.259 0.000 0.409 15 C C 0.031 175.123 174.990 0.169 0.000 1.293 15 C CA 0.445 59.639 59.018 0.294 0.000 2.136 15 C CB 1.012 29.044 27.740 0.487 0.000 2.719 15 C HN 0.675 9.046 8.230 0.415 0.108 0.644 16 S N 2.417 118.188 115.700 0.118 0.000 2.691 16 S HA 0.027 4.529 4.470 0.055 0.000 0.241 16 S C 1.226 175.831 174.600 0.008 0.000 1.077 16 S CA 1.724 59.957 58.200 0.055 0.000 0.900 16 S CB 0.733 63.956 63.200 0.038 0.000 0.805 16 S HN 0.323 8.710 8.310 0.128 0.000 0.529 17 V N -1.023 118.868 119.914 -0.039 0.000 2.313 17 V HA -0.321 3.735 4.120 -0.107 0.000 0.253 17 V C 0.778 176.767 176.094 -0.175 0.000 1.070 17 V CA 2.563 64.769 62.300 -0.158 0.000 1.057 17 V CB -0.322 31.297 31.823 -0.340 0.000 0.653 17 V HN 0.255 8.442 8.190 -0.005 0.000 0.450 18 C N -3.251 115.979 119.300 -0.115 0.000 2.937 18 C HA 0.157 4.598 4.460 -0.032 0.000 0.426 18 C C 0.204 175.237 174.990 0.071 0.000 1.321 18 C CA -1.430 57.588 59.018 0.000 0.000 2.082 18 C CB 1.525 29.353 27.740 0.146 0.000 2.834 18 C HN -0.095 8.099 8.230 -0.044 0.010 0.593 19 G N 1.594 110.455 108.800 0.102 0.000 2.956 19 G HA2 -0.256 3.973 3.960 0.072 0.000 0.263 19 G HA3 -0.256 3.731 3.960 0.044 0.000 0.263 19 G C -1.235 173.700 174.900 0.058 0.000 1.090 19 G CA -0.088 45.056 45.100 0.073 0.000 1.185 19 G HN -0.071 8.300 8.290 0.134 0.000 0.566 20 K N 0.426 120.870 120.400 0.073 0.000 2.433 20 K HA 0.347 4.576 4.320 -0.153 0.000 0.252 20 K C -2.080 174.401 176.600 -0.198 0.000 1.015 20 K CA -1.697 54.517 56.287 -0.122 0.000 0.860 20 K CB 3.005 35.362 32.500 -0.237 0.000 1.359 20 K HN -0.683 7.618 8.250 0.159 0.044 0.452 21 A N 0.396 122.878 122.820 -0.563 0.000 2.413 21 A HA 0.724 5.141 4.320 -0.062 -0.133 0.307 21 A C -1.400 175.655 177.584 -0.881 0.000 1.087 21 A CA -1.251 50.545 52.037 -0.402 0.000 0.750 21 A CB 2.571 21.453 19.000 -0.198 0.000 1.296 21 A HN 0.244 7.977 8.150 -0.695 0.000 0.423 22 F N -1.812 118.160 119.950 0.036 0.000 2.745 22 F HA 0.328 4.862 4.527 0.012 0.000 0.316 22 F C -0.618 175.257 175.800 0.125 0.000 1.155 22 F CA -1.037 56.989 58.000 0.044 0.000 0.937 22 F CB 3.512 42.517 39.000 0.008 0.000 1.361 22 F HN 0.226 8.666 8.300 0.232 0.000 0.472 23 S N -2.009 113.875 115.700 0.307 0.000 2.398 23 S HA -0.097 4.535 4.470 0.270 0.000 0.220 23 S C -0.619 174.144 174.600 0.271 0.000 1.046 23 S CA 1.071 59.430 58.200 0.265 0.000 0.953 23 S CB 0.873 64.181 63.200 0.180 0.000 0.856 23 S HN -0.034 8.459 8.310 0.306 0.000 0.506 24 H N 1.840 120.885 119.070 -0.041 0.000 2.533 24 H HA 0.200 4.515 4.556 -0.401 0.000 0.343 24 H C 0.241 175.106 175.328 -0.772 0.000 1.160 24 H CA -0.974 54.856 56.048 -0.363 0.000 1.218 24 H CB 2.438 32.090 29.762 -0.182 0.000 1.566 24 H HN -0.381 8.009 8.280 0.184 0.000 0.522 25 R N 2.808 122.461 120.500 -1.412 0.000 2.073 25 R HA -0.366 3.337 4.340 -1.062 0.000 0.234 25 R C 1.724 177.796 176.300 -0.380 0.000 1.134 25 R CA 3.945 59.453 56.100 -0.987 0.000 0.952 25 R CB 0.124 30.012 30.300 -0.687 0.000 0.850 25 R HN 0.652 7.859 8.270 -1.771 0.000 0.433 26 Q N -1.231 118.480 119.800 -0.148 0.000 2.152 26 Q HA -0.327 3.966 4.340 -0.079 0.000 0.206 26 Q C 2.226 178.155 176.000 -0.117 0.000 0.985 26 Q CA 2.932 58.699 55.803 -0.059 0.000 0.863 26 Q CB -1.068 27.696 28.738 0.043 0.000 0.904 26 Q HN -0.603 7.649 8.270 -0.031 0.000 0.422 27 S N -0.178 115.444 115.700 -0.131 0.000 2.428 27 S HA -0.179 4.235 4.470 -0.092 0.000 0.230 27 S C 1.883 176.201 174.600 -0.470 0.000 1.014 27 S CA 3.102 61.209 58.200 -0.155 0.000 0.957 27 S CB -0.241 62.961 63.200 0.003 0.000 0.784 27 S HN 0.208 8.349 8.310 -0.090 0.115 0.499 28 L N 1.791 122.637 121.223 -0.629 0.000 2.131 28 L HA -0.081 3.012 4.340 -2.079 0.000 0.206 28 L C 0.602 177.229 176.870 -0.405 0.000 1.087 28 L CA 2.328 56.603 54.840 -0.942 0.000 0.767 28 L CB -0.323 41.419 42.059 -0.528 0.000 0.917 28 L HN -0.184 7.625 8.230 -0.442 0.156 0.441 29 S N 1.221 116.778 115.700 -0.238 0.000 2.344 29 S HA -0.365 4.052 4.470 -0.088 0.000 0.217 29 S C 2.129 176.661 174.600 -0.112 0.000 1.033 29 S CA 3.475 61.600 58.200 -0.125 0.000 1.017 29 S CB -0.600 62.544 63.200 -0.092 0.000 0.941 29 S HN -0.270 7.891 8.310 -0.249 0.000 0.430 30 V N 1.084 120.933 119.914 -0.109 0.000 2.527 30 V HA -0.449 3.626 4.120 -0.075 0.000 0.255 30 V C 1.430 177.474 176.094 -0.084 0.000 1.081 30 V CA 3.191 65.443 62.300 -0.081 0.000 1.092 30 V CB -0.791 30.998 31.823 -0.057 0.000 0.673 30 V HN -0.613 7.506 8.190 -0.118 0.000 0.470 31 H N -0.568 118.378 119.070 -0.205 0.000 2.307 31 H HA -0.204 4.288 4.556 -0.106 0.000 0.303 31 H C 2.192 177.385 175.328 -0.225 0.000 1.073 31 H CA 3.080 59.024 56.048 -0.172 0.000 1.338 31 H CB 0.372 30.011 29.762 -0.205 0.000 1.389 31 H HN -0.800 7.288 8.280 -0.104 0.130 0.503 32 Q N -0.785 118.820 119.800 -0.326 0.000 2.325 32 Q HA -0.382 3.774 4.340 -0.307 0.000 0.211 32 Q C 2.943 178.727 176.000 -0.360 0.000 0.988 32 Q CA 3.024 58.670 55.803 -0.261 0.000 0.887 32 Q CB -0.487 28.277 28.738 0.043 0.000 0.915 32 Q HN -0.093 8.132 8.270 -0.075 0.000 0.440 33 R N -0.539 119.785 120.500 -0.293 0.000 2.091 33 R HA -0.338 3.924 4.340 -0.129 0.000 0.238 33 R C 2.492 178.629 176.300 -0.271 0.000 1.136 33 R CA 3.090 59.067 56.100 -0.205 0.000 0.959 33 R CB -0.378 29.838 30.300 -0.141 0.000 0.856 33 R HN -0.565 7.392 8.270 -0.251 0.163 0.437 34 I N -6.243 114.059 120.570 -0.448 0.000 2.479 34 I HA -0.349 3.690 4.170 -0.218 0.000 0.258 34 I C -0.118 175.810 176.117 -0.314 0.000 1.165 34 I CA 2.297 63.360 61.300 -0.395 0.000 1.422 34 I CB -0.274 37.445 38.000 -0.468 0.000 1.087 34 I HN -0.178 7.608 8.210 -0.529 0.107 0.441 35 H N -2.596 116.401 119.070 -0.123 0.000 2.610 35 H HA 0.113 4.635 4.556 -0.056 0.000 0.302 35 H C -0.296 175.003 175.328 -0.049 0.000 1.063 35 H CA -1.386 54.617 56.048 -0.074 0.000 1.159 35 H CB -0.745 28.974 29.762 -0.072 0.000 1.427 35 H HN -0.406 7.288 8.280 -0.663 0.188 0.553 36 S N 0.482 116.185 115.700 0.006 0.000 2.465 36 S HA -0.062 4.417 4.470 0.015 0.000 0.279 36 S C 1.026 175.631 174.600 0.009 0.000 1.201 36 S CA 0.153 58.354 58.200 0.002 0.000 1.053 36 S CB 0.387 63.572 63.200 -0.026 0.000 0.953 36 S HN -0.482 7.682 8.310 -0.051 0.116 0.488 37 G N 6.726 115.534 108.800 0.014 0.000 2.441 37 G HA2 -0.237 3.731 3.960 0.013 0.000 0.298 37 G HA3 -0.237 3.727 3.960 0.006 0.000 0.298 37 G C -0.095 174.814 174.900 0.014 0.000 0.949 37 G CA 1.141 46.248 45.100 0.012 0.000 1.072 37 G HN 0.440 8.740 8.290 0.016 0.000 0.512 38 K N -1.458 118.957 120.400 0.025 0.000 3.123 38 K HA 0.118 4.449 4.320 0.019 0.000 0.209 38 K C -1.056 175.563 176.600 0.032 0.000 1.132 38 K CA -0.568 55.735 56.287 0.028 0.000 0.992 38 K CB 1.291 33.812 32.500 0.034 0.000 0.773 38 K HN 0.036 8.303 8.250 0.034 0.003 0.458 39 K N 0.952 121.366 120.400 0.022 0.000 2.753 39 K HA 0.337 4.668 4.320 0.018 0.000 0.185 39 K C -2.234 174.372 176.600 0.010 0.000 1.071 39 K CA -1.866 54.431 56.287 0.016 0.000 0.999 39 K CB -0.462 32.045 32.500 0.011 0.000 1.244 39 K HN -0.469 7.792 8.250 0.019 0.000 0.594 40 P HA 0.193 4.617 4.420 0.007 0.000 0.271 40 P C 0.229 177.532 177.300 0.006 0.000 1.216 40 P CA -0.515 62.589 63.100 0.008 0.000 0.771 40 P CB 0.792 32.497 31.700 0.008 0.000 0.864 41 S N 1.435 117.138 115.700 0.005 0.000 2.359 41 S HA -0.208 4.264 4.470 0.003 0.000 0.223 41 S C 0.567 175.170 174.600 0.004 0.000 1.039 41 S CA 1.827 60.029 58.200 0.003 0.000 1.042 41 S CB 0.321 63.523 63.200 0.003 0.000 0.915 41 S HN 0.205 8.518 8.310 0.005 0.000 0.439 42 G N 0.195 108.998 108.800 0.004 0.000 2.571 42 G HA2 0.206 4.168 3.960 0.004 0.000 0.304 42 G HA3 0.206 4.168 3.960 0.004 0.000 0.304 42 G C -1.952 172.951 174.900 0.005 0.000 1.314 42 G CA -1.434 43.669 45.100 0.004 0.000 0.975 42 G HN -0.488 7.805 8.290 0.004 0.000 0.485 43 P HA -0.034 4.390 4.420 0.007 0.000 0.215 43 P C -0.417 176.886 177.300 0.005 0.000 1.157 43 P CA 0.637 63.740 63.100 0.006 0.000 0.859 43 P CB 0.657 32.361 31.700 0.007 0.000 0.786 44 S N -0.264 115.439 115.700 0.005 0.000 2.622 44 S HA 0.239 4.712 4.470 0.004 0.000 0.283 44 S C -0.861 173.741 174.600 0.003 0.000 1.197 44 S CA -0.518 57.684 58.200 0.004 0.000 1.146 44 S CB 0.452 63.655 63.200 0.004 0.000 1.007 44 S HN -0.165 8.148 8.310 0.004 0.000 0.478 45 S N 3.620 119.322 115.700 0.003 0.000 2.632 45 S HA 0.295 4.767 4.470 0.003 0.000 0.289 45 S C -0.662 173.939 174.600 0.003 0.000 1.115 45 S CA -0.424 57.778 58.200 0.003 0.000 0.889 45 S CB 0.813 64.014 63.200 0.003 0.000 1.116 45 S HN 0.097 8.409 8.310 0.004 0.000 0.486 46 G N 0.000 108.801 108.800 0.002 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 46 G CA 0.000 45.101 45.100 0.002 0.000 0.502 46 G HN 0.000 8.291 8.290 0.002 0.000 0.925