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 1wje_1_B DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE ECEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLK 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 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 1 F C 0.000 175.797 175.800 -0.004 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 2 L N 2.840 124.124 121.223 0.101 0.000 2.334 2 L HA 0.281 4.669 4.340 0.081 0.000 0.275 2 L C 0.988 177.896 176.870 0.063 0.000 1.036 2 L CA -0.756 54.129 54.840 0.074 0.000 0.807 2 L CB 1.430 43.527 42.059 0.064 0.000 1.231 2 L HN -0.163 8.108 8.230 0.069 0.000 0.438 3 D N 4.043 124.480 120.400 0.062 0.000 2.144 3 D HA -0.256 4.407 4.640 0.038 0.000 0.199 3 D C 2.010 178.333 176.300 0.038 0.000 0.984 3 D CA 3.715 57.743 54.000 0.046 0.000 0.834 3 D CB -0.101 40.727 40.800 0.048 0.000 0.955 3 D HN 0.554 8.964 8.370 0.067 0.000 0.465 4 G N -0.605 108.237 108.800 0.070 0.000 2.549 4 G HA2 -0.244 3.795 3.960 0.132 0.000 0.222 4 G HA3 -0.244 3.849 3.960 0.222 0.000 0.222 4 G C 1.293 176.148 174.900 -0.076 0.000 1.100 4 G CA 1.723 46.888 45.100 0.108 0.000 0.739 4 G HN 0.442 8.776 8.290 0.086 0.007 0.577 5 I N 1.813 122.315 120.570 -0.113 0.000 2.286 5 I HA -0.622 3.299 4.170 -0.415 0.000 0.248 5 I C 1.161 177.187 176.117 -0.152 0.000 1.115 5 I CA 3.710 64.883 61.300 -0.212 0.000 1.392 5 I CB -0.189 37.754 38.000 -0.095 0.000 1.065 5 I HN -0.146 7.825 8.210 -0.035 0.218 0.418 6 D N -0.806 119.556 120.400 -0.063 0.000 2.149 6 D HA -0.317 4.304 4.640 -0.032 0.000 0.198 6 D C 2.078 178.368 176.300 -0.018 0.000 0.990 6 D CA 3.552 57.535 54.000 -0.029 0.000 0.839 6 D CB -0.405 40.395 40.800 -0.000 0.000 0.948 6 D HN 0.248 8.488 8.370 -0.036 0.109 0.460 7 K N 0.097 120.496 120.400 -0.000 0.000 2.057 7 K HA -0.312 4.056 4.320 0.080 0.000 0.207 7 K C 1.843 178.477 176.600 0.057 0.000 1.049 7 K CA 3.004 59.334 56.287 0.070 0.000 0.931 7 K CB -0.002 32.599 32.500 0.168 0.000 0.714 7 K HN -0.754 7.393 8.250 -0.002 0.102 0.440 8 A N -1.498 121.236 122.820 -0.144 0.000 1.933 8 A HA -0.290 4.049 4.320 0.030 0.000 0.218 8 A C 2.260 179.835 177.584 -0.016 0.000 1.175 8 A CA 2.847 54.763 52.037 -0.202 0.000 0.628 8 A CB -0.875 17.706 19.000 -0.698 0.000 0.814 8 A HN -0.286 7.597 8.150 -0.275 0.103 0.444 9 Q N -2.752 117.028 119.800 -0.033 0.000 2.124 9 Q HA -0.428 3.922 4.340 0.017 0.000 0.202 9 Q C 3.223 179.257 176.000 0.056 0.000 0.977 9 Q CA 3.135 58.945 55.803 0.013 0.000 0.850 9 Q CB -0.286 28.450 28.738 -0.003 0.000 0.901 9 Q HN -0.390 7.729 8.270 -0.073 0.107 0.429 10 E N 0.053 120.292 120.200 0.064 0.000 2.110 10 E HA -0.254 4.130 4.350 0.057 0.000 0.193 10 E C 1.946 178.612 176.600 0.109 0.000 0.988 10 E CA 2.579 59.025 56.400 0.076 0.000 0.804 10 E CB -0.206 29.540 29.700 0.076 0.000 0.745 10 E HN -0.411 7.888 8.360 0.052 0.092 0.458 11 E N -3.423 116.880 120.200 0.172 0.000 2.463 11 E HA 0.075 4.506 4.350 0.134 0.000 0.193 11 E C 0.243 177.029 176.600 0.310 0.000 1.041 11 E CA -0.144 56.387 56.400 0.220 0.000 0.879 11 E CB 0.053 29.948 29.700 0.325 0.000 0.997 11 E HN -0.552 7.823 8.360 0.184 0.095 0.478 12 C N 1.035 120.486 119.300 0.252 0.000 2.401 12 C HA -0.363 4.314 4.460 0.362 0.000 0.276 12 C C 1.484 176.623 174.990 0.248 0.000 1.233 12 C CA 3.087 62.263 59.018 0.264 0.000 1.753 12 C CB -0.962 26.862 27.740 0.140 0.000 2.029 12 C HN -0.344 7.782 8.230 0.176 0.210 0.478 13 E N -1.428 118.859 120.200 0.144 0.000 2.110 13 E HA -0.435 3.918 4.350 0.005 0.000 0.193 13 E C 1.955 178.647 176.600 0.154 0.000 0.988 13 E CA 2.661 59.096 56.400 0.057 0.000 0.804 13 E CB -0.367 29.332 29.700 -0.002 0.000 0.745 13 E HN 0.275 8.700 8.360 0.119 0.005 0.458 14 K N -0.871 119.622 120.400 0.155 0.000 2.097 14 K HA -0.252 4.183 4.320 0.191 0.000 0.206 14 K C 1.954 178.561 176.600 0.013 0.000 1.049 14 K CA 2.551 58.872 56.287 0.058 0.000 0.933 14 K CB 0.064 32.432 32.500 -0.221 0.000 0.717 14 K HN -0.461 7.732 8.250 0.126 0.133 0.442 15 Y N -4.899 115.560 120.300 0.266 0.000 2.523 15 Y HA -0.145 4.398 4.550 -0.011 0.000 0.279 15 Y C -0.188 175.854 175.900 0.237 0.000 1.139 15 Y CA 1.304 59.487 58.100 0.138 0.000 1.296 15 Y CB -0.092 38.449 38.460 0.134 0.000 1.045 15 Y HN -0.586 7.803 8.280 0.323 0.085 0.538 16 H N -2.551 116.619 119.070 0.165 0.000 1.452 16 H HA -0.336 4.279 4.556 0.097 0.000 0.090 16 H C 0.309 175.727 175.328 0.151 0.000 0.789 16 H CA 1.622 57.741 56.048 0.119 0.000 1.901 16 H CB -1.777 28.030 29.762 0.075 0.000 2.257 16 H HN -0.296 8.236 8.280 0.712 0.175 0.961 17 S N 1.702 117.583 115.700 0.301 0.000 2.603 17 S HA -0.120 4.498 4.470 0.246 0.000 0.220 17 S C -0.000 174.741 174.600 0.235 0.000 0.967 17 S CA 1.628 59.973 58.200 0.242 0.000 0.920 17 S CB 0.374 63.687 63.200 0.187 0.000 0.773 17 S HN 0.046 8.559 8.310 0.339 0.000 0.529 18 N N 4.504 123.305 118.700 0.168 0.000 2.895 18 N HA 0.062 4.731 4.740 -0.118 0.000 0.277 18 N C 0.297 175.809 175.510 0.004 0.000 1.185 18 N CA -0.813 52.239 53.050 0.004 0.000 1.106 18 N CB -1.819 36.666 38.487 -0.004 0.000 1.422 18 N HN -0.287 8.151 8.380 0.209 0.067 0.521 19 W N 0.589 121.923 121.300 0.056 0.000 2.467 19 W HA -0.233 4.420 4.660 -0.012 0.000 0.275 19 W C 0.518 177.025 176.519 -0.021 0.000 1.239 19 W CA 2.206 59.555 57.345 0.006 0.000 1.266 19 W CB -0.947 28.515 29.460 0.002 0.000 1.112 19 W HN -0.006 8.195 8.180 0.093 0.035 0.576 20 R N 0.421 120.299 120.500 -1.036 0.000 2.081 20 R HA -0.480 3.338 4.340 -0.870 0.000 0.235 20 R C 2.175 178.278 176.300 -0.328 0.000 1.131 20 R CA 3.974 59.533 56.100 -0.901 0.000 0.960 20 R CB -0.793 28.888 30.300 -1.031 0.000 0.856 20 R HN 0.196 7.505 8.270 -1.557 0.026 0.436 21 A N -1.250 121.432 122.820 -0.229 0.000 1.898 21 A HA -0.256 4.016 4.320 -0.079 0.000 0.216 21 A C 1.620 179.127 177.584 -0.128 0.000 1.181 21 A CA 2.869 54.858 52.037 -0.078 0.000 0.620 21 A CB -0.721 18.323 19.000 0.074 0.000 0.819 21 A HN -0.513 7.479 8.150 -0.264 0.000 0.442 22 M N -0.203 119.215 119.600 -0.304 0.000 2.117 22 M HA -0.436 3.482 4.480 -0.937 0.000 0.262 22 M C 1.357 177.630 176.300 -0.045 0.000 1.065 22 M CA 3.658 58.639 55.300 -0.531 0.000 1.114 22 M CB 0.112 32.364 32.600 -0.580 0.000 1.361 22 M HN -0.746 7.418 8.290 -0.211 0.000 0.408 23 A N -1.889 120.948 122.820 0.028 0.000 1.940 23 A HA -0.386 4.018 4.320 0.141 0.000 0.219 23 A C 2.218 179.845 177.584 0.072 0.000 1.176 23 A CA 3.239 55.344 52.037 0.113 0.000 0.631 23 A CB -1.040 18.073 19.000 0.189 0.000 0.814 23 A HN 0.353 8.515 8.150 0.020 0.000 0.446 24 S N -1.943 113.761 115.700 0.006 0.000 2.383 24 S HA -0.249 4.220 4.470 -0.002 0.000 0.227 24 S C 1.467 176.052 174.600 -0.025 0.000 1.026 24 S CA 3.121 61.314 58.200 -0.012 0.000 0.981 24 S CB -0.070 63.108 63.200 -0.037 0.000 0.818 24 S HN -0.358 7.841 8.310 -0.031 0.092 0.472 25 D N 0.616 120.988 120.400 -0.047 0.000 2.117 25 D HA -0.131 4.421 4.640 -0.147 0.000 0.198 25 D C 1.423 177.545 176.300 -0.297 0.000 0.982 25 D CA 2.609 56.504 54.000 -0.176 0.000 0.828 25 D CB 0.321 40.988 40.800 -0.222 0.000 0.967 25 D HN -0.503 7.754 8.370 -0.037 0.090 0.464 26 F N -4.140 115.778 119.950 -0.053 0.000 2.727 26 F HA 0.083 4.600 4.527 -0.016 0.000 0.302 26 F C -0.975 174.809 175.800 -0.027 0.000 1.097 26 F CA 0.500 58.481 58.000 -0.032 0.000 1.330 26 F CB 0.348 39.325 39.000 -0.038 0.000 1.084 26 F HN -0.418 8.028 8.300 0.243 0.000 0.578 27 N N -2.578 116.185 118.700 0.106 0.000 2.725 27 N HA -0.377 4.413 4.740 0.041 -0.026 0.251 27 N C -1.195 174.354 175.510 0.065 0.000 1.031 27 N CA 0.802 53.887 53.050 0.058 0.000 0.720 27 N CB -2.043 36.460 38.487 0.026 0.000 0.930 27 N HN -0.197 8.039 8.380 0.076 0.189 0.543 28 L N -1.861 119.414 121.223 0.086 0.000 2.330 28 L HA 0.423 4.768 4.340 0.007 0.000 0.271 28 L C -2.454 174.445 176.870 0.049 0.000 1.013 28 L CA -3.134 51.732 54.840 0.042 0.000 0.816 28 L CB 1.498 43.577 42.059 0.034 0.000 1.287 28 L HN -0.626 7.674 8.230 0.117 0.000 0.435 29 P HA 0.274 4.732 4.420 0.064 0.000 0.274 29 P C -1.448 175.882 177.300 0.051 0.000 1.231 29 P CA -2.040 61.081 63.100 0.035 0.000 0.790 29 P CB -0.455 31.238 31.700 -0.012 0.000 0.951 30 P HA -0.301 4.140 4.420 0.035 0.000 0.219 30 P C 0.938 178.144 177.300 -0.157 0.000 1.145 30 P CA 2.350 65.424 63.100 -0.044 0.000 0.813 30 P CB -0.333 31.308 31.700 -0.100 0.000 0.771 31 V N -2.051 117.815 119.914 -0.080 0.000 2.261 31 V HA -0.325 3.736 4.120 -0.098 0.000 0.246 31 V C 2.445 178.508 176.094 -0.052 0.000 1.047 31 V CA 3.488 65.748 62.300 -0.067 0.000 1.015 31 V CB -0.724 31.091 31.823 -0.013 0.000 0.642 31 V HN -0.098 8.011 8.190 -0.043 0.055 0.446 32 V N 0.010 119.909 119.914 -0.025 0.000 2.407 32 V HA -0.406 3.724 4.120 0.017 0.000 0.245 32 V C 1.539 177.607 176.094 -0.043 0.000 1.041 32 V CA 3.206 65.500 62.300 -0.010 0.000 1.040 32 V CB -1.147 30.674 31.823 -0.005 0.000 0.671 32 V HN -0.487 7.688 8.190 -0.025 0.000 0.455 33 A N 0.181 122.985 122.820 -0.028 0.000 1.865 33 A HA -0.389 3.933 4.320 0.005 0.000 0.217 33 A C 1.697 179.230 177.584 -0.085 0.000 1.191 33 A CA 3.547 55.593 52.037 0.016 0.000 0.623 33 A CB -0.915 18.226 19.000 0.236 0.000 0.826 33 A HN -0.544 7.602 8.150 -0.007 0.000 0.444 34 K N -2.279 117.962 120.400 -0.265 0.000 2.097 34 K HA -0.362 3.711 4.320 -0.411 0.000 0.206 34 K C 2.112 178.609 176.600 -0.172 0.000 1.049 34 K CA 3.501 59.578 56.287 -0.350 0.000 0.933 34 K CB -0.258 31.963 32.500 -0.464 0.000 0.717 34 K HN -0.154 7.812 8.250 -0.294 0.108 0.442 35 E N 0.022 120.151 120.200 -0.119 0.000 2.110 35 E HA -0.264 4.042 4.350 -0.073 0.000 0.193 35 E C 2.445 179.013 176.600 -0.054 0.000 0.988 35 E CA 2.759 59.117 56.400 -0.070 0.000 0.804 35 E CB -0.333 29.345 29.700 -0.037 0.000 0.745 35 E HN -0.671 7.536 8.360 -0.121 0.081 0.458 36 I N -0.799 119.740 120.570 -0.051 0.000 2.226 36 I HA -0.462 3.687 4.170 -0.036 0.000 0.245 36 I C 2.156 178.265 176.117 -0.015 0.000 1.100 36 I CA 3.897 65.176 61.300 -0.036 0.000 1.374 36 I CB -0.042 37.930 38.000 -0.048 0.000 1.057 36 I HN -0.009 8.076 8.210 -0.058 0.090 0.413 37 V N -0.139 119.767 119.914 -0.013 0.000 2.358 37 V HA -0.371 3.771 4.120 0.038 0.000 0.246 37 V C 1.099 177.185 176.094 -0.013 0.000 1.047 37 V CA 2.873 65.177 62.300 0.008 0.000 1.035 37 V CB -0.301 31.526 31.823 0.007 0.000 0.658 37 V HN -0.549 7.544 8.190 -0.032 0.078 0.452 38 A N -4.435 118.362 122.820 -0.039 0.000 2.125 38 A HA -0.205 4.094 4.320 -0.034 0.000 0.219 38 A C 0.488 178.058 177.584 -0.024 0.000 1.156 38 A CA 2.050 54.064 52.037 -0.038 0.000 0.671 38 A CB -0.085 18.883 19.000 -0.053 0.000 0.794 38 A HN -0.103 7.925 8.150 -0.058 0.087 0.459 39 S N -2.898 112.790 115.700 -0.020 0.000 2.468 39 S HA 0.012 4.472 4.470 -0.017 0.000 0.226 39 S C 0.463 175.060 174.600 -0.006 0.000 1.051 39 S CA 0.946 59.137 58.200 -0.015 0.000 0.943 39 S CB 1.198 64.388 63.200 -0.017 0.000 0.810 39 S HN -0.674 7.438 8.310 -0.021 0.185 0.509 40 C N 5.154 124.456 119.300 0.002 0.000 2.634 40 C HA -0.046 4.419 4.460 0.009 0.000 0.418 40 C C 0.722 175.716 174.990 0.007 0.000 1.373 40 C CA 0.982 60.007 59.018 0.011 0.000 1.756 40 C CB 0.726 28.482 27.740 0.026 0.000 2.589 40 C HN -0.385 7.847 8.230 0.002 0.000 0.602 41 D N 6.921 127.324 120.400 0.004 0.000 2.234 41 D HA -0.177 4.463 4.640 0.000 0.000 0.205 41 D C 1.839 178.141 176.300 0.004 0.000 0.962 41 D CA 2.738 56.739 54.000 0.002 0.000 0.855 41 D CB 0.081 40.881 40.800 -0.000 0.000 0.951 41 D HN 0.418 8.790 8.370 0.004 0.000 0.500 42 K N -1.551 118.853 120.400 0.006 0.000 2.076 42 K HA -0.061 4.261 4.320 0.003 0.000 0.204 42 K C 0.448 177.057 176.600 0.014 0.000 1.051 42 K CA 2.276 58.566 56.287 0.005 0.000 0.949 42 K CB 0.179 32.677 32.500 -0.003 0.000 0.726 42 K HN -0.282 7.972 8.250 0.006 0.000 0.443 43 C N -3.112 116.202 119.300 0.024 0.000 2.500 43 C HA 0.002 4.489 4.460 0.045 0.000 0.273 43 C C 1.049 176.057 174.990 0.030 0.000 1.428 43 C CA 0.261 59.303 59.018 0.041 0.000 1.766 43 C CB -1.178 26.602 27.740 0.066 0.000 1.817 43 C HN -0.265 7.979 8.230 0.023 0.000 0.543 44 Q N 0.707 120.517 119.800 0.016 0.000 1.946 44 Q HA -0.247 4.095 4.340 0.002 0.000 0.199 44 Q C 0.368 176.373 176.000 0.008 0.000 0.979 44 Q CA 2.047 57.854 55.803 0.006 0.000 0.834 44 Q CB 0.599 29.337 28.738 -0.001 0.000 0.899 44 Q HN -0.440 7.673 8.270 0.014 0.165 0.431 45 L N -0.418 120.809 121.223 0.007 0.000 2.395 45 L HA 0.050 4.394 4.340 0.006 0.000 0.269 45 L C 0.034 176.912 176.870 0.013 0.000 1.133 45 L CA -0.473 54.371 54.840 0.008 0.000 0.812 45 L CB 0.298 42.360 42.059 0.005 0.000 1.125 45 L HN -0.792 7.442 8.230 0.006 0.000 0.452 46 K N 0.000 120.409 120.400 0.014 0.000 2.780 46 K HA 0.000 4.335 4.320 0.024 0.000 0.191 46 K CA 0.000 56.298 56.287 0.019 0.000 0.838 46 K CB 0.000 32.512 32.500 0.020 0.000 1.064 46 K HN 0.000 8.257 8.250 0.012 0.000 0.543