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_A 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 2.841 124.124 121.223 0.101 0.000 2.334 2 L HA 0.281 4.670 4.340 0.081 0.000 0.275 2 L C 0.987 177.895 176.870 0.063 0.000 1.036 2 L CA -0.756 54.128 54.840 0.074 0.000 0.807 2 L CB 1.433 43.531 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 4.044 124.482 120.400 0.062 0.000 2.149 3 D HA -0.257 4.406 4.640 0.038 0.000 0.198 3 D C 2.010 178.332 176.300 0.038 0.000 0.990 3 D CA 3.715 57.742 54.000 0.046 0.000 0.839 3 D CB -0.101 40.728 40.800 0.048 0.000 0.948 3 D HN 0.554 8.964 8.370 0.067 0.000 0.460 4 G N -0.610 108.232 108.800 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 1.292 176.146 174.900 -0.075 0.000 1.100 4 G CA 1.720 46.885 45.100 0.108 0.000 0.739 4 G HN 0.442 8.777 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 -0.621 3.299 4.170 -0.415 0.000 0.248 5 I C 1.160 177.186 176.117 -0.152 0.000 1.115 5 I CA 3.711 64.884 61.300 -0.212 0.000 1.392 5 I CB -0.188 37.755 38.000 -0.095 0.000 1.065 5 I HN -0.145 7.827 8.210 -0.035 0.218 0.418 6 D N -0.807 119.555 120.400 -0.063 0.000 2.149 6 D HA -0.317 4.304 4.640 -0.032 0.000 0.198 6 D C 2.078 178.367 176.300 -0.018 0.000 0.990 6 D CA 3.553 57.536 54.000 -0.029 0.000 0.839 6 D CB -0.404 40.396 40.800 -0.000 0.000 0.948 6 D HN 0.249 8.489 8.370 -0.036 0.109 0.460 7 K N 0.098 120.498 120.400 -0.000 0.000 2.057 7 K HA -0.312 4.056 4.320 0.080 0.000 0.207 7 K C 1.842 178.476 176.600 0.058 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 -1.494 121.240 122.820 -0.143 0.000 1.933 8 A HA -0.290 4.048 4.320 0.031 0.000 0.218 8 A C 2.261 179.835 177.584 -0.015 0.000 1.175 8 A CA 2.848 54.764 52.037 -0.202 0.000 0.628 8 A CB -0.875 17.706 19.000 -0.697 0.000 0.814 8 A HN -0.285 7.597 8.150 -0.275 0.103 0.444 9 Q N -2.749 117.032 119.800 -0.033 0.000 2.135 9 Q HA -0.429 3.921 4.340 0.017 0.000 0.204 9 Q C 3.223 179.257 176.000 0.057 0.000 0.981 9 Q CA 3.138 58.948 55.803 0.013 0.000 0.856 9 Q CB -0.286 28.450 28.738 -0.003 0.000 0.902 9 Q HN -0.390 7.729 8.270 -0.073 0.107 0.425 10 E N 0.046 120.285 120.200 0.064 0.000 2.110 10 E HA -0.254 4.130 4.350 0.057 0.000 0.193 10 E C 1.948 178.613 176.600 0.109 0.000 0.988 10 E CA 2.580 59.025 56.400 0.076 0.000 0.804 10 E CB -0.208 29.538 29.700 0.076 0.000 0.745 10 E HN -0.408 7.891 8.360 0.052 0.092 0.458 11 E N -3.419 116.884 120.200 0.172 0.000 2.463 11 E HA 0.075 4.505 4.350 0.134 0.000 0.193 11 E C 0.244 177.030 176.600 0.310 0.000 1.041 11 E CA -0.142 56.390 56.400 0.220 0.000 0.879 11 E CB 0.052 29.947 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 1.034 120.485 119.300 0.252 0.000 2.401 12 C HA -0.363 4.314 4.460 0.362 0.000 0.276 12 C C 1.485 176.624 174.990 0.248 0.000 1.233 12 C CA 3.089 62.266 59.018 0.264 0.000 1.753 12 C CB -0.963 26.861 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 -1.428 118.858 120.200 0.144 0.000 2.110 13 E HA -0.435 3.918 4.350 0.005 0.000 0.193 13 E C 1.956 178.648 176.600 0.154 0.000 0.988 13 E CA 2.661 59.096 56.400 0.057 0.000 0.804 13 E CB -0.366 29.333 29.700 -0.002 0.000 0.745 13 E HN 0.275 8.700 8.360 0.118 0.005 0.458 14 K N -0.868 119.624 120.400 0.154 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 0.012 0.000 1.049 14 K CA 2.551 58.872 56.287 0.057 0.000 0.933 14 K CB 0.064 32.431 32.500 -0.221 0.000 0.717 14 K HN -0.461 7.731 8.250 0.126 0.133 0.442 15 Y N -4.898 115.561 120.300 0.266 0.000 2.523 15 Y HA -0.145 4.399 4.550 -0.011 0.000 0.279 15 Y C -0.188 175.854 175.900 0.236 0.000 1.139 15 Y CA 1.299 59.482 58.100 0.138 0.000 1.296 15 Y CB -0.096 38.445 38.460 0.134 0.000 1.045 15 Y HN -0.585 7.803 8.280 0.323 0.085 0.538 16 H N -2.543 116.626 119.070 0.165 0.000 1.452 16 H HA -0.336 4.278 4.556 0.097 0.000 0.090 16 H C 0.311 175.729 175.328 0.151 0.000 0.789 16 H CA 1.625 57.744 56.048 0.119 0.000 1.901 16 H CB -1.776 28.031 29.762 0.075 0.000 2.257 16 H HN -0.295 8.237 8.280 0.711 0.175 0.961 17 S N 1.699 117.579 115.700 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 1.625 59.970 58.200 0.242 0.000 0.920 17 S CB 0.375 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 0.298 175.810 175.510 0.004 0.000 1.185 18 N CA -0.814 52.238 53.050 0.004 0.000 1.106 18 N CB -1.819 36.665 38.487 -0.004 0.000 1.422 18 N HN -0.287 8.152 8.380 0.209 0.067 0.521 19 W N 0.584 121.918 121.300 0.056 0.000 2.425 19 W HA -0.234 4.419 4.660 -0.012 0.000 0.277 19 W C 0.517 177.024 176.519 -0.021 0.000 1.231 19 W CA 2.208 59.556 57.345 0.006 0.000 1.248 19 W CB -0.947 28.514 29.460 0.002 0.000 1.117 19 W HN -0.006 8.195 8.180 0.093 0.035 0.568 20 R N 0.418 120.297 120.500 -1.036 0.000 2.081 20 R HA -0.480 3.338 4.340 -0.870 0.000 0.235 20 R C 2.174 178.277 176.300 -0.328 0.000 1.131 20 R CA 3.974 59.533 56.100 -0.901 0.000 0.960 20 R CB -0.792 28.889 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 -1.251 121.432 122.820 -0.229 0.000 1.898 21 A HA -0.256 4.016 4.320 -0.079 0.000 0.216 21 A C 1.619 179.126 177.584 -0.128 0.000 1.181 21 A CA 2.868 54.858 52.037 -0.079 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 -0.199 119.219 119.600 -0.304 0.000 2.117 22 M HA -0.436 3.481 4.480 -0.937 0.000 0.262 22 M C 1.358 177.631 176.300 -0.045 0.000 1.065 22 M CA 3.659 58.641 55.300 -0.531 0.000 1.114 22 M CB 0.112 32.364 32.600 -0.581 0.000 1.361 22 M HN -0.746 7.417 8.290 -0.211 0.000 0.408 23 A N -1.888 120.948 122.820 0.028 0.000 1.940 23 A HA -0.387 4.017 4.320 0.141 0.000 0.219 23 A C 2.219 179.846 177.584 0.072 0.000 1.176 23 A CA 3.241 55.346 52.037 0.113 0.000 0.631 23 A CB -1.041 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 -1.948 113.755 115.700 0.006 0.000 2.383 24 S HA -0.249 4.220 4.470 -0.002 0.000 0.227 24 S C 1.468 176.053 174.600 -0.025 0.000 1.026 24 S CA 3.120 61.313 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 2.123 25 D HA -0.131 4.421 4.640 -0.147 0.000 0.200 25 D C 1.424 177.546 176.300 -0.297 0.000 0.976 25 D CA 2.609 56.503 54.000 -0.176 0.000 0.831 25 D CB 0.321 40.988 40.800 -0.222 0.000 0.974 25 D HN -0.504 7.754 8.370 -0.037 0.090 0.469 26 F N -4.139 115.779 119.950 -0.053 0.000 2.727 26 F HA 0.082 4.600 4.527 -0.016 0.000 0.302 26 F C -0.974 174.810 175.800 -0.027 0.000 1.097 26 F CA 0.502 58.483 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 -0.417 8.029 8.300 0.243 0.000 0.578 27 N N -2.570 116.194 118.700 0.106 0.000 2.725 27 N HA -0.377 4.413 4.740 0.041 -0.026 0.251 27 N C -1.196 174.353 175.510 0.065 0.000 1.031 27 N CA 0.802 53.887 53.050 0.058 0.000 0.720 27 N CB -2.041 36.461 38.487 0.026 0.000 0.930 27 N HN -0.196 8.041 8.380 0.076 0.189 0.543 28 L N -1.863 119.412 121.223 0.086 0.000 2.330 28 L HA 0.424 4.768 4.340 0.007 0.000 0.271 28 L C -2.456 174.444 176.870 0.050 0.000 1.013 28 L CA -3.135 51.730 54.840 0.042 0.000 0.816 28 L CB 1.503 43.583 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 -0.454 31.239 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 2.351 65.425 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 -2.053 117.813 119.914 -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 -0.099 8.011 8.190 -0.043 0.055 0.446 32 V N 0.011 119.911 119.914 -0.024 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 3.202 65.496 62.300 -0.010 0.000 1.040 32 V CB -1.148 30.672 31.823 -0.005 0.000 0.671 32 V HN -0.486 7.689 8.190 -0.024 0.000 0.455 33 A N 0.181 122.984 122.820 -0.028 0.000 1.858 33 A HA -0.389 3.934 4.320 0.005 0.000 0.216 33 A C 1.696 179.229 177.584 -0.085 0.000 1.190 33 A CA 3.546 55.593 52.037 0.016 0.000 0.617 33 A CB -0.915 18.227 19.000 0.236 0.000 0.827 33 A HN -0.544 7.602 8.150 -0.007 0.000 0.443 34 K N -2.274 117.967 120.400 -0.265 0.000 2.097 34 K HA -0.363 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 3.502 59.579 56.287 -0.350 0.000 0.933 34 K CB -0.259 31.963 32.500 -0.464 0.000 0.717 34 K HN -0.152 7.814 8.250 -0.294 0.108 0.442 35 E N 0.021 120.149 120.200 -0.119 0.000 2.085 35 E HA -0.265 4.042 4.350 -0.073 0.000 0.194 35 E C 2.446 179.013 176.600 -0.054 0.000 0.994 35 E CA 2.760 59.118 56.400 -0.070 0.000 0.801 35 E CB -0.332 29.346 29.700 -0.037 0.000 0.743 35 E HN -0.671 7.536 8.360 -0.121 0.081 0.453 36 I N -0.802 119.737 120.570 -0.051 0.000 2.226 36 I HA -0.462 3.687 4.170 -0.036 0.000 0.245 36 I C 2.158 178.266 176.117 -0.015 0.000 1.100 36 I CA 3.896 65.175 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 -0.010 8.075 8.210 -0.058 0.090 0.413 37 V N -0.147 119.760 119.914 -0.013 0.000 2.427 37 V HA -0.371 3.772 4.120 0.038 0.000 0.248 37 V C 1.097 177.183 176.094 -0.013 0.000 1.051 37 V CA 2.874 65.178 62.300 0.008 0.000 1.048 37 V CB -0.298 31.529 31.823 0.007 0.000 0.666 37 V HN -0.549 7.544 8.190 -0.032 0.078 0.456 38 A N -4.465 118.332 122.820 -0.039 0.000 2.125 38 A HA -0.203 4.097 4.320 -0.034 0.000 0.219 38 A C 0.474 178.043 177.584 -0.025 0.000 1.156 38 A CA 2.030 54.044 52.037 -0.038 0.000 0.671 38 A CB -0.086 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 -2.642 113.046 115.700 -0.020 0.000 2.468 39 S HA 0.005 4.464 4.470 -0.017 0.000 0.226 39 S C 0.480 175.077 174.600 -0.006 0.000 1.051 39 S CA 0.910 59.101 58.200 -0.015 0.000 0.943 39 S CB 1.290 64.480 63.200 -0.017 0.000 0.810 39 S HN -0.653 7.458 8.310 -0.021 0.187 0.509 40 C N 5.165 124.466 119.300 0.002 0.000 2.596 40 C HA -0.046 4.419 4.460 0.009 0.000 0.414 40 C C 0.722 175.716 174.990 0.007 0.000 1.396 40 C CA 0.989 60.013 59.018 0.011 0.000 1.698 40 C CB 0.727 28.483 27.740 0.026 0.000 2.572 40 C HN -0.383 7.848 8.230 0.002 0.000 0.604 41 D N 7.090 127.492 120.400 0.004 0.000 2.234 41 D HA -0.202 4.438 4.640 0.000 0.000 0.205 41 D C 1.782 178.084 176.300 0.004 0.000 0.962 41 D CA 2.612 56.613 54.000 0.002 0.000 0.855 41 D CB 0.054 40.854 40.800 -0.000 0.000 0.951 41 D HN 0.447 8.819 8.370 0.004 0.000 0.500 42 K N -1.554 118.850 120.400 0.006 0.000 2.076 42 K HA -0.060 4.261 4.320 0.003 0.000 0.204 42 K C 0.447 177.056 176.600 0.014 0.000 1.051 42 K CA 2.275 58.565 56.287 0.005 0.000 0.949 42 K CB 0.181 32.679 32.500 -0.003 0.000 0.726 42 K HN -0.284 7.970 8.250 0.006 0.000 0.443 43 C N -3.108 116.207 119.300 0.024 0.000 2.562 43 C HA 0.002 4.489 4.460 0.045 0.000 0.266 43 C C 1.045 176.054 174.990 0.030 0.000 1.382 43 C CA 0.258 59.301 59.018 0.041 0.000 1.742 43 C CB -1.178 26.601 27.740 0.066 0.000 1.812 43 C HN -0.265 7.979 8.230 0.023 0.000 0.559 44 Q N 0.711 120.521 119.800 0.016 0.000 1.946 44 Q HA -0.247 4.094 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 2.053 57.860 55.803 0.006 0.000 0.834 44 Q CB 0.598 29.336 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 -0.415 120.812 121.223 0.007 0.000 2.395 45 L HA 0.050 4.394 4.340 0.006 0.000 0.269 45 L C 0.033 176.911 176.870 0.013 0.000 1.133 45 L CA -0.471 54.373 54.840 0.008 0.000 0.812 45 L CB 0.300 42.361 42.059 0.005 0.000 1.125 45 L HN -0.791 7.443 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