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 1egp_1_A DATA FIRST_RESID 7 DATA SEQUENCE LKSFPEVVGK TVDQAREYFT LHYPQYNVYF LPEGSPVTL 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 7 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 7 L C 0.000 176.818 176.870 -0.086 0.000 1.165 7 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 7 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 8 K N 2.794 123.102 120.400 -0.154 0.000 2.557 8 K HA 0.590 4.678 4.320 -0.388 0.000 0.261 8 K C -2.184 174.117 176.600 -0.498 0.000 0.932 8 K CA -0.368 55.712 56.287 -0.346 0.000 0.829 8 K CB 2.870 35.140 32.500 -0.384 0.000 1.358 8 K HN 0.562 8.744 8.250 -0.114 0.000 0.430 9 S N 2.868 118.194 115.700 -0.623 0.000 2.600 9 S HA 0.487 4.755 4.470 -0.337 0.000 0.300 9 S C -1.927 172.192 174.600 -0.801 0.000 1.087 9 S CA -1.013 56.883 58.200 -0.506 0.000 0.965 9 S CB 1.814 64.885 63.200 -0.216 0.000 1.089 9 S HN 0.121 8.100 8.310 -0.551 0.000 0.496 10 F N 0.343 120.264 119.950 -0.047 0.000 2.710 10 F HA 0.422 5.222 4.527 -0.048 -0.302 0.345 10 F C -1.608 174.161 175.800 -0.052 0.000 1.362 10 F CA -2.016 55.961 58.000 -0.039 0.000 1.175 10 F CB 0.297 39.318 39.000 0.035 0.000 1.561 10 F HN 0.257 8.620 8.300 0.105 0.000 0.593 11 P HA -0.141 4.292 4.420 0.021 0.000 0.226 11 P C 0.525 177.803 177.300 -0.036 0.000 1.153 11 P CA 1.524 64.626 63.100 0.003 0.000 0.777 11 P CB -0.187 31.500 31.700 -0.021 0.000 0.794 12 E N -2.448 117.705 120.200 -0.078 0.000 2.347 12 E HA -0.209 4.056 4.350 -0.143 0.000 0.196 12 E C 0.297 176.728 176.600 -0.281 0.000 1.008 12 E CA 1.885 58.177 56.400 -0.181 0.000 0.852 12 E CB -1.729 27.831 29.700 -0.233 0.000 0.783 12 E HN 0.385 8.669 8.360 -0.040 0.053 0.505 13 V N -5.002 114.769 119.914 -0.238 0.000 3.406 13 V HA 0.088 4.032 4.120 -0.294 0.000 0.263 13 V C -0.373 175.686 176.094 -0.058 0.000 1.172 13 V CA 0.261 62.439 62.300 -0.204 0.000 1.140 13 V CB 0.771 32.498 31.823 -0.158 0.000 0.784 13 V HN -0.659 7.404 8.190 -0.135 0.046 0.467 14 V N 2.454 122.352 119.914 -0.027 0.000 2.599 14 V HA -0.249 3.884 4.120 0.023 0.000 0.300 14 V C 1.231 177.316 176.094 -0.016 0.000 1.034 14 V CA 2.453 64.753 62.300 -0.000 0.000 1.115 14 V CB -0.878 30.947 31.823 0.003 0.000 0.934 14 V HN -0.655 7.403 8.190 -0.033 0.111 0.485 15 G N 5.400 114.199 108.800 -0.001 0.000 2.213 15 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.236 15 G HA3 -0.311 3.640 3.960 -0.016 0.000 0.236 15 G C -0.895 173.999 174.900 -0.011 0.000 0.991 15 G CA -0.281 44.814 45.100 -0.008 0.000 0.629 15 G HN 0.335 8.634 8.290 0.014 0.000 0.517 16 K N 1.862 122.254 120.400 -0.013 0.000 2.098 16 K HA 0.229 4.687 4.320 -0.015 -0.147 0.261 16 K C 0.366 176.970 176.600 0.007 0.000 0.987 16 K CA -0.440 55.840 56.287 -0.012 0.000 0.916 16 K CB 1.535 34.018 32.500 -0.027 0.000 1.039 16 K HN -0.443 7.723 8.250 -0.013 0.076 0.455 17 T N 0.010 114.562 114.554 -0.003 0.000 2.766 17 T HA -0.025 4.324 4.350 -0.003 0.000 0.295 17 T C 1.705 176.389 174.700 -0.027 0.000 1.024 17 T CA -0.745 61.347 62.100 -0.012 0.000 1.018 17 T CB 0.733 69.586 68.868 -0.026 0.000 1.002 17 T HN 0.185 8.746 8.240 -0.007 -0.325 0.532 18 V N 2.481 122.345 119.914 -0.083 0.000 2.332 18 V HA -0.457 3.521 4.120 -0.236 0.000 0.248 18 V C 1.553 177.475 176.094 -0.287 0.000 1.055 18 V CA 4.575 66.720 62.300 -0.258 0.000 1.038 18 V CB -0.862 30.764 31.823 -0.328 0.000 0.651 18 V HN 0.428 8.578 8.190 -0.066 0.000 0.450 19 D N -1.596 118.707 120.400 -0.162 0.000 2.123 19 D HA -0.290 4.267 4.640 -0.139 0.000 0.196 19 D C 2.577 178.856 176.300 -0.035 0.000 0.992 19 D CA 3.847 57.784 54.000 -0.104 0.000 0.833 19 D CB -0.565 40.196 40.800 -0.066 0.000 0.954 19 D HN 0.317 8.606 8.370 -0.125 0.007 0.455 20 Q N -0.090 119.704 119.800 -0.009 0.000 2.079 20 Q HA -0.324 4.045 4.340 0.049 0.000 0.200 20 Q C 2.598 178.655 176.000 0.095 0.000 0.974 20 Q CA 2.922 58.746 55.803 0.035 0.000 0.840 20 Q CB 0.180 28.928 28.738 0.018 0.000 0.898 20 Q HN -0.624 7.630 8.270 -0.027 0.000 0.430 21 A N -0.316 122.571 122.820 0.113 0.000 1.898 21 A HA -0.284 4.124 4.320 0.146 0.000 0.216 21 A C 1.630 179.493 177.584 0.464 0.000 1.181 21 A CA 3.048 55.248 52.037 0.272 0.000 0.620 21 A CB -0.779 18.478 19.000 0.429 0.000 0.819 21 A HN 0.292 8.475 8.150 0.056 0.000 0.442 22 R N -1.304 119.386 120.500 0.317 0.000 2.091 22 R HA -0.426 4.288 4.340 0.624 0.000 0.238 22 R C 1.766 178.233 176.300 0.279 0.000 1.136 22 R CA 3.794 60.105 56.100 0.352 0.000 0.959 22 R CB -0.186 30.145 30.300 0.052 0.000 0.856 22 R HN 0.176 8.479 8.270 0.056 0.000 0.437 23 E N -1.385 118.925 120.200 0.182 0.000 2.077 23 E HA -0.354 4.059 4.350 0.105 0.000 0.193 23 E C 2.064 178.766 176.600 0.169 0.000 0.989 23 E CA 2.938 59.421 56.400 0.139 0.000 0.800 23 E CB -0.125 29.630 29.700 0.093 0.000 0.746 23 E HN -0.674 7.769 8.360 0.140 0.000 0.452 24 Y N 0.796 121.156 120.300 0.101 0.000 2.145 24 Y HA -0.370 4.301 4.550 0.203 0.000 0.286 24 Y C 1.883 177.866 175.900 0.139 0.000 1.145 24 Y CA 3.535 61.702 58.100 0.111 0.000 1.148 24 Y CB 0.161 38.580 38.460 -0.069 0.000 0.981 24 Y HN -0.575 7.895 8.280 0.317 0.000 0.507 25 F N -3.251 116.850 119.950 0.252 0.000 2.186 25 F HA -0.423 4.205 4.527 0.167 0.000 0.299 25 F C 2.381 178.225 175.800 0.073 0.000 1.090 25 F CA 4.173 62.266 58.000 0.155 0.000 1.307 25 F CB -0.514 38.568 39.000 0.135 0.000 1.019 25 F HN 0.113 8.673 8.300 0.433 0.000 0.489 26 T N 0.513 115.197 114.554 0.217 0.000 2.720 26 T HA -0.342 4.070 4.350 0.103 0.000 0.268 26 T C 1.132 175.825 174.700 -0.012 0.000 1.037 26 T CA 4.711 66.868 62.100 0.094 0.000 1.144 26 T CB -0.023 68.888 68.868 0.072 0.000 0.864 26 T HN -0.304 8.091 8.240 0.258 0.000 0.444 27 L N -0.054 121.109 121.223 -0.101 0.000 2.007 27 L HA -0.179 4.030 4.340 -0.219 0.000 0.205 27 L C 1.525 178.136 176.870 -0.433 0.000 1.073 27 L CA 2.703 57.366 54.840 -0.295 0.000 0.744 27 L CB 0.256 42.049 42.059 -0.444 0.000 0.898 27 L HN -0.446 7.754 8.230 -0.050 0.000 0.435 28 H N -4.807 114.046 119.070 -0.361 0.000 2.448 28 H HA -0.068 4.194 4.556 -0.490 0.000 0.292 28 H C -0.112 174.807 175.328 -0.681 0.000 1.035 28 H CA 2.606 58.284 56.048 -0.616 0.000 1.349 28 H CB 1.335 30.470 29.762 -1.046 0.000 1.425 28 H HN -0.482 7.566 8.280 -0.387 0.000 0.539 29 Y N -4.100 116.280 120.300 0.134 0.000 2.501 29 Y HA 0.546 5.418 4.550 0.228 -0.185 0.331 29 Y C -1.569 174.462 175.900 0.218 0.000 0.950 29 Y CA -3.274 55.000 58.100 0.290 0.000 1.120 29 Y CB -0.073 38.725 38.460 0.563 0.000 1.154 29 Y HN -0.346 7.877 8.280 0.082 0.106 0.630 30 P HA -0.160 4.325 4.420 0.108 0.000 0.222 30 P C -0.118 177.205 177.300 0.038 0.000 1.147 30 P CA 1.336 64.487 63.100 0.084 0.000 0.790 30 P CB 0.040 31.750 31.700 0.018 0.000 0.780 31 Q N -2.606 117.190 119.800 -0.007 0.000 2.472 31 Q HA -0.139 4.145 4.340 -0.093 0.000 0.208 31 Q C -0.341 175.507 176.000 -0.253 0.000 0.958 31 Q CA 0.270 55.991 55.803 -0.137 0.000 0.932 31 Q CB -0.965 27.657 28.738 -0.194 0.000 1.007 31 Q HN 0.205 8.448 8.270 0.036 0.049 0.508 32 Y N 0.659 120.988 120.300 0.048 0.000 2.334 32 Y HA -0.010 4.530 4.550 -0.017 0.000 0.328 32 Y C -0.529 175.298 175.900 -0.121 0.000 1.130 32 Y CA -0.214 57.872 58.100 -0.025 0.000 1.163 32 Y CB 0.885 39.302 38.460 -0.071 0.000 1.207 32 Y HN -0.747 7.539 8.280 0.109 0.059 0.471 33 N N 2.536 121.252 118.700 0.027 0.000 2.500 33 N HA 0.064 4.693 4.740 -0.185 0.000 0.236 33 N C -1.246 174.066 175.510 -0.330 0.000 1.022 33 N CA -0.318 52.654 53.050 -0.129 0.000 0.935 33 N CB 0.361 38.855 38.487 0.013 0.000 1.147 33 N HN 0.216 8.668 8.380 0.119 0.000 0.512 34 V N 5.497 125.074 119.914 -0.562 0.000 2.407 34 V HA 0.010 3.717 4.120 -0.689 0.000 0.278 34 V C -0.793 174.703 176.094 -0.996 0.000 1.037 34 V CA -0.421 61.414 62.300 -0.774 0.000 0.900 34 V CB 0.451 31.759 31.823 -0.859 0.000 0.983 34 V HN 0.155 8.076 8.190 -0.449 0.000 0.459 35 Y N 4.500 124.513 120.300 -0.479 0.000 2.376 35 Y HA 0.168 4.605 4.550 -0.188 0.000 0.340 35 Y C -0.433 175.196 175.900 -0.452 0.000 0.965 35 Y CA -1.009 56.898 58.100 -0.321 0.000 1.078 35 Y CB 2.111 40.474 38.460 -0.161 0.000 1.193 35 Y HN -0.021 7.985 8.280 -0.456 0.000 0.452 36 F N 3.390 123.383 119.950 0.071 0.000 2.405 36 F HA 0.257 4.806 4.527 0.036 0.000 0.355 36 F C -0.477 175.361 175.800 0.062 0.000 1.121 36 F CA -0.072 57.956 58.000 0.048 0.000 1.112 36 F CB 0.673 39.693 39.000 0.032 0.000 1.126 36 F HN 0.072 8.540 8.300 0.280 0.000 0.481 37 L N 5.313 126.644 121.223 0.180 0.000 2.410 37 L HA 0.578 4.989 4.340 0.118 0.000 0.270 37 L C -2.132 174.798 176.870 0.101 0.000 0.983 37 L CA -2.510 52.400 54.840 0.116 0.000 0.822 37 L CB 1.569 43.665 42.059 0.061 0.000 1.285 37 L HN 0.123 8.447 8.230 0.155 0.000 0.409 38 P HA 0.212 4.675 4.420 0.071 0.000 0.275 38 P C -1.633 175.694 177.300 0.046 0.000 1.228 38 P CA -0.081 63.057 63.100 0.063 0.000 0.786 38 P CB 1.445 33.175 31.700 0.050 0.000 0.927 39 E N 0.658 120.884 120.200 0.042 0.000 2.542 39 E HA 0.209 4.574 4.350 0.026 0.000 0.298 39 E C -0.797 175.819 176.600 0.028 0.000 0.980 39 E CA -0.500 55.919 56.400 0.032 0.000 0.792 39 E CB 1.330 31.050 29.700 0.034 0.000 1.463 39 E HN 0.475 8.863 8.360 0.047 0.000 0.389 40 G N 5.067 113.881 108.800 0.022 0.000 3.523 40 G HA2 0.093 4.065 3.960 0.020 0.000 0.270 40 G HA3 0.093 4.064 3.960 0.017 0.000 0.270 40 G C -0.569 174.339 174.900 0.015 0.000 1.134 40 G CA -0.233 44.878 45.100 0.019 0.000 0.825 40 G HN 0.373 8.675 8.290 0.021 0.000 0.534 41 S N 2.454 118.162 115.700 0.014 0.000 2.576 41 S HA 0.123 4.599 4.470 0.010 0.000 0.276 41 S C -1.165 173.441 174.600 0.011 0.000 1.339 41 S CA -1.570 56.636 58.200 0.011 0.000 1.039 41 S CB 0.526 63.732 63.200 0.010 0.000 0.902 41 S HN -0.607 7.916 8.310 0.016 -0.204 0.516 42 P HA 0.073 4.498 4.420 0.009 0.000 0.274 42 P C -1.290 176.015 177.300 0.008 0.000 1.231 42 P CA -0.392 62.712 63.100 0.008 0.000 0.790 42 P CB 0.579 32.283 31.700 0.006 0.000 0.951 43 V N 0.786 120.704 119.914 0.007 0.000 2.585 43 V HA -0.043 4.081 4.120 0.007 0.000 0.296 43 V C 0.412 176.509 176.094 0.005 0.000 1.035 43 V CA 1.264 63.568 62.300 0.007 0.000 1.084 43 V CB 0.484 32.311 31.823 0.006 0.000 0.953 43 V HN -0.071 8.124 8.190 0.007 0.000 0.483 44 T N 2.716 117.273 114.554 0.005 0.000 3.186 44 T HA 0.209 4.561 4.350 0.003 0.000 0.320 44 T C -0.937 173.765 174.700 0.003 0.000 0.955 44 T CA -0.384 61.718 62.100 0.004 0.000 1.030 44 T CB 0.606 69.476 68.868 0.004 0.000 1.013 44 T HN -0.207 8.036 8.240 0.005 0.000 0.454 45 L N 0.000 121.225 121.223 0.003 0.000 2.949 45 L HA 0.000 4.341 4.340 0.002 0.000 0.249 45 L CA 0.000 54.841 54.840 0.002 0.000 0.813 45 L CB 0.000 42.060 42.059 0.002 0.000 0.961 45 L HN 0.000 8.232 8.230 0.003 0.000 0.502