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 1wja_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKG 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 4.508 4.527 -0.032 0.000 0.279 1 F C 0.000 175.775 175.800 -0.041 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 2 L N -0.843 120.510 121.223 0.216 0.000 2.042 2 L HA -0.284 4.095 4.340 0.065 0.000 0.210 2 L C 1.255 178.147 176.870 0.036 0.000 1.076 2 L CA 3.008 57.899 54.840 0.085 0.000 0.749 2 L CB -0.944 41.153 42.059 0.063 0.000 0.893 2 L HN 0.036 8.441 8.230 0.291 0.000 0.432 3 D N -0.614 119.814 120.400 0.046 0.000 2.097 3 D HA -0.177 4.471 4.640 0.013 0.000 0.195 3 D C 2.191 178.472 176.300 -0.032 0.000 0.989 3 D CA 3.392 57.401 54.000 0.016 0.000 0.827 3 D CB -1.126 39.695 40.800 0.035 0.000 0.966 3 D HN 0.219 8.633 8.370 0.085 0.008 0.456 4 G N -0.440 108.324 108.800 -0.060 0.000 2.442 4 G HA2 -0.196 3.669 3.960 -0.159 0.000 0.219 4 G HA3 -0.196 3.654 3.960 -0.185 0.000 0.219 4 G C 1.583 176.326 174.900 -0.262 0.000 1.141 4 G CA 1.929 46.926 45.100 -0.172 0.000 0.763 4 G HN 0.140 8.413 8.290 -0.028 0.000 0.554 5 I N 1.711 122.185 120.570 -0.160 0.000 2.252 5 I HA -0.544 3.503 4.170 -0.205 0.000 0.245 5 I C 1.241 177.285 176.117 -0.121 0.000 1.102 5 I CA 3.968 65.179 61.300 -0.149 0.000 1.385 5 I CB -0.175 37.782 38.000 -0.071 0.000 1.064 5 I HN -0.349 7.713 8.210 -0.096 0.091 0.414 6 D N 0.131 120.485 120.400 -0.076 0.000 2.104 6 D HA -0.311 4.313 4.640 -0.026 0.000 0.194 6 D C 0.956 177.226 176.300 -0.049 0.000 0.994 6 D CA 3.080 57.056 54.000 -0.041 0.000 0.830 6 D CB 0.196 40.987 40.800 -0.015 0.000 0.959 6 D HN -0.290 7.962 8.370 -0.061 0.082 0.452 7 K N -3.129 117.226 120.400 -0.075 0.000 2.062 7 K HA -0.226 4.105 4.320 0.019 0.000 0.205 7 K C 1.830 178.367 176.600 -0.104 0.000 1.051 7 K CA 2.186 58.452 56.287 -0.036 0.000 0.941 7 K CB 0.194 32.719 32.500 0.042 0.000 0.719 7 K HN -0.779 7.416 8.250 -0.091 0.000 0.440 8 A N -1.609 120.995 122.820 -0.361 0.000 1.972 8 A HA -0.233 3.881 4.320 -0.344 0.000 0.219 8 A C -0.253 177.268 177.584 -0.106 0.000 1.169 8 A CA 1.656 53.455 52.037 -0.396 0.000 0.635 8 A CB 0.144 18.774 19.000 -0.616 0.000 0.810 8 A HN -0.171 7.715 8.150 -0.439 0.000 0.446 9 Q N -1.212 118.544 119.800 -0.074 0.000 2.330 9 Q HA -0.263 4.099 4.340 0.037 0.000 0.279 9 Q C -1.431 174.624 176.000 0.091 0.000 1.024 9 Q CA 1.344 57.161 55.803 0.023 0.000 0.900 9 Q CB 0.484 29.228 28.738 0.010 0.000 1.221 9 Q HN -0.109 7.868 8.270 -0.114 0.225 0.396 10 E N 2.877 123.199 120.200 0.204 0.000 2.402 10 E HA 0.108 4.505 4.350 0.079 0.000 0.270 10 E C -1.486 175.172 176.600 0.097 0.000 1.131 10 E CA -1.148 55.334 56.400 0.137 0.000 0.884 10 E CB 2.614 32.376 29.700 0.104 0.000 1.564 10 E HN -0.030 8.526 8.360 0.326 0.000 0.456 11 E N -0.449 119.737 120.200 -0.024 0.000 2.422 11 E HA -0.080 4.262 4.350 -0.013 0.000 0.260 11 E C -0.231 176.123 176.600 -0.411 0.000 1.108 11 E CA 0.103 56.448 56.400 -0.092 0.000 0.943 11 E CB 0.572 30.243 29.700 -0.049 0.000 0.961 11 E HN 0.045 8.398 8.360 -0.011 0.000 0.443 12 H N 3.382 122.218 119.070 -0.390 0.000 3.460 12 H HA -0.113 3.659 4.556 -1.307 0.000 0.238 12 H C -0.430 174.699 175.328 -0.331 0.000 1.752 12 H CA 0.656 56.384 56.048 -0.533 0.000 1.503 12 H CB -1.375 28.325 29.762 -0.103 0.000 1.830 12 H HN 0.508 8.791 8.280 0.006 0.000 0.614 13 E N 3.620 123.476 120.200 -0.574 0.000 3.099 13 E HA 0.133 4.391 4.350 -0.154 0.000 0.259 13 E C 0.585 177.042 176.600 -0.238 0.000 1.274 13 E CA -1.218 55.040 56.400 -0.236 0.000 1.111 13 E CB 1.370 31.052 29.700 -0.030 0.000 1.327 13 E HN 0.221 8.040 8.360 -0.826 0.045 0.652 14 K N -1.638 118.703 120.400 -0.098 0.000 2.211 14 K HA -0.239 3.997 4.320 -0.141 0.000 0.203 14 K C 2.085 178.611 176.600 -0.122 0.000 1.050 14 K CA 2.774 58.977 56.287 -0.140 0.000 0.945 14 K CB -0.153 32.237 32.500 -0.183 0.000 0.732 14 K HN 0.453 8.683 8.250 -0.033 0.000 0.451 15 Y N -3.434 116.856 120.300 -0.016 0.000 2.256 15 Y HA -0.365 4.205 4.550 0.033 0.000 0.288 15 Y C 1.571 177.558 175.900 0.144 0.000 1.155 15 Y CA 3.726 61.863 58.100 0.063 0.000 1.203 15 Y CB -0.446 38.076 38.460 0.102 0.000 0.980 15 Y HN -0.036 8.351 8.280 0.219 0.025 0.530 16 H N -3.183 115.921 119.070 0.056 0.000 2.353 16 H HA -0.308 4.314 4.556 0.111 0.000 0.300 16 H C 0.939 176.292 175.328 0.042 0.000 1.090 16 H CA 2.012 58.073 56.048 0.021 0.000 1.327 16 H CB 0.467 30.138 29.762 -0.151 0.000 1.383 16 H HN -0.639 7.679 8.280 0.249 0.112 0.508 17 S N -2.461 113.296 115.700 0.095 0.000 2.368 17 S HA -0.216 4.338 4.470 0.140 0.000 0.225 17 S C 0.648 175.295 174.600 0.078 0.000 1.030 17 S CA 2.007 60.257 58.200 0.084 0.000 0.999 17 S CB 0.191 63.401 63.200 0.016 0.000 0.844 17 S HN -0.607 7.617 8.310 0.009 0.091 0.459 18 N N 4.266 122.971 118.700 0.008 0.000 2.801 18 N HA 0.268 4.907 4.740 -0.169 0.000 0.235 18 N C -0.192 175.288 175.510 -0.050 0.000 1.069 18 N CA -1.613 51.374 53.050 -0.105 0.000 0.946 18 N CB -0.920 37.464 38.487 -0.173 0.000 1.212 18 N HN -0.580 7.714 8.380 -0.003 0.083 0.509 19 W N 1.404 122.725 121.300 0.036 0.000 2.519 19 W HA -0.109 4.580 4.660 0.049 0.000 0.266 19 W C 0.421 176.971 176.519 0.051 0.000 1.253 19 W CA 2.055 59.423 57.345 0.037 0.000 1.274 19 W CB -0.597 28.866 29.460 0.006 0.000 1.114 19 W HN -0.591 7.612 8.180 0.038 0.000 0.596 20 R N 0.643 120.578 120.500 -0.942 0.000 2.081 20 R HA -0.472 3.332 4.340 -0.893 0.000 0.235 20 R C 1.899 178.060 176.300 -0.231 0.000 1.131 20 R CA 3.994 59.581 56.100 -0.855 0.000 0.960 20 R CB -0.884 28.823 30.300 -0.987 0.000 0.856 20 R HN 0.054 7.466 8.270 -1.373 0.034 0.436 21 A N -0.543 122.186 122.820 -0.152 0.000 1.940 21 A HA -0.240 4.069 4.320 -0.018 0.000 0.219 21 A C 2.108 179.780 177.584 0.148 0.000 1.176 21 A CA 2.862 54.909 52.037 0.017 0.000 0.631 21 A CB -1.002 18.036 19.000 0.062 0.000 0.814 21 A HN -0.279 7.729 8.150 -0.237 0.000 0.446 22 M N -0.784 118.946 119.600 0.217 0.000 2.132 22 M HA -0.397 4.302 4.480 0.365 0.000 0.263 22 M C 1.412 177.907 176.300 0.326 0.000 1.065 22 M CA 3.639 59.127 55.300 0.313 0.000 1.122 22 M CB 0.049 32.816 32.600 0.279 0.000 1.365 22 M HN -0.603 7.709 8.290 0.184 0.088 0.411 23 A N -1.769 121.208 122.820 0.262 0.000 1.902 23 A HA -0.340 4.126 4.320 0.243 0.000 0.217 23 A C 2.087 179.777 177.584 0.176 0.000 1.181 23 A CA 3.123 55.307 52.037 0.244 0.000 0.623 23 A CB -0.961 18.227 19.000 0.313 0.000 0.818 23 A HN -0.045 8.181 8.150 0.255 0.076 0.443 24 S N -1.710 114.055 115.700 0.109 0.000 2.383 24 S HA -0.244 4.254 4.470 0.046 0.000 0.227 24 S C 1.668 176.288 174.600 0.033 0.000 1.026 24 S CA 2.658 60.888 58.200 0.051 0.000 0.981 24 S CB -0.229 62.974 63.200 0.006 0.000 0.818 24 S HN 0.126 8.482 8.310 0.088 0.006 0.472 25 D N 0.208 120.635 120.400 0.045 0.000 2.117 25 D HA -0.192 4.362 4.640 -0.143 0.000 0.197 25 D C 1.431 177.565 176.300 -0.277 0.000 0.987 25 D CA 2.659 56.584 54.000 -0.125 0.000 0.829 25 D CB 0.420 41.142 40.800 -0.130 0.000 0.961 25 D HN -0.255 8.000 8.370 0.108 0.180 0.460 26 F N -4.780 115.173 119.950 0.005 0.000 2.727 26 F HA 0.065 4.585 4.527 -0.012 0.000 0.302 26 F C -1.224 174.572 175.800 -0.008 0.000 1.097 26 F CA 0.550 58.547 58.000 -0.006 0.000 1.330 26 F CB 0.594 39.588 39.000 -0.009 0.000 1.084 26 F HN -0.525 7.997 8.300 0.369 0.000 0.578 27 N N -2.265 116.516 118.700 0.135 0.000 2.725 27 N HA -0.356 4.452 4.740 0.070 -0.026 0.251 27 N C -1.270 174.290 175.510 0.084 0.000 1.031 27 N CA 1.245 54.344 53.050 0.082 0.000 0.720 27 N CB -2.377 36.134 38.487 0.040 0.000 0.930 27 N HN -0.260 7.991 8.380 0.119 0.200 0.543 28 L N -1.805 119.483 121.223 0.109 0.000 2.333 28 L HA 0.435 4.782 4.340 0.011 0.000 0.269 28 L C -2.486 174.423 176.870 0.064 0.000 1.010 28 L CA -3.083 51.786 54.840 0.049 0.000 0.818 28 L CB 1.830 43.900 42.059 0.019 0.000 1.306 28 L HN -0.334 7.885 8.230 0.153 0.103 0.430 29 P HA 0.235 4.704 4.420 0.083 0.000 0.272 29 P C -1.349 175.983 177.300 0.053 0.000 1.223 29 P CA -1.960 61.169 63.100 0.048 0.000 0.784 29 P CB -0.474 31.231 31.700 0.008 0.000 0.923 30 P HA -0.310 4.146 4.420 0.061 0.000 0.219 30 P C 0.897 178.089 177.300 -0.181 0.000 1.145 30 P CA 2.323 65.380 63.100 -0.073 0.000 0.813 30 P CB -0.368 31.193 31.700 -0.233 0.000 0.771 31 V N -1.118 118.733 119.914 -0.105 0.000 2.255 31 V HA -0.369 3.675 4.120 -0.127 0.000 0.247 31 V C 2.440 178.477 176.094 -0.095 0.000 1.051 31 V CA 3.659 65.899 62.300 -0.100 0.000 1.018 31 V CB -0.872 30.922 31.823 -0.049 0.000 0.641 31 V HN -0.097 7.997 8.190 -0.060 0.059 0.445 32 V N -0.178 119.688 119.914 -0.081 0.000 2.358 32 V HA -0.470 3.608 4.120 -0.070 0.000 0.246 32 V C 1.886 177.930 176.094 -0.083 0.000 1.047 32 V CA 3.900 66.149 62.300 -0.085 0.000 1.035 32 V CB -1.315 30.436 31.823 -0.120 0.000 0.658 32 V HN -0.486 7.660 8.190 -0.074 0.000 0.452 33 A N -0.469 122.321 122.820 -0.050 0.000 1.902 33 A HA -0.320 3.998 4.320 -0.004 0.000 0.217 33 A C 2.075 179.587 177.584 -0.119 0.000 1.181 33 A CA 3.061 55.096 52.037 -0.003 0.000 0.623 33 A CB -0.618 18.516 19.000 0.224 0.000 0.818 33 A HN -0.612 7.524 8.150 -0.024 0.000 0.443 34 K N -2.098 118.149 120.400 -0.255 0.000 2.097 34 K HA -0.317 3.762 4.320 -0.403 0.000 0.206 34 K C 2.142 178.634 176.600 -0.179 0.000 1.049 34 K CA 3.240 59.335 56.287 -0.321 0.000 0.933 34 K CB -0.314 31.962 32.500 -0.373 0.000 0.717 34 K HN 0.502 8.471 8.250 -0.259 0.126 0.442 35 E N -0.053 120.070 120.200 -0.130 0.000 2.077 35 E HA -0.255 4.047 4.350 -0.079 0.000 0.193 35 E C 2.426 178.979 176.600 -0.080 0.000 0.989 35 E CA 2.857 59.206 56.400 -0.084 0.000 0.800 35 E CB -0.363 29.305 29.700 -0.053 0.000 0.746 35 E HN -0.426 7.856 8.360 -0.130 0.000 0.452 36 I N -0.613 119.901 120.570 -0.094 0.000 2.226 36 I HA -0.447 3.674 4.170 -0.081 0.000 0.245 36 I C 2.113 178.161 176.117 -0.115 0.000 1.100 36 I CA 3.921 65.158 61.300 -0.105 0.000 1.374 36 I CB -0.078 37.840 38.000 -0.136 0.000 1.057 36 I HN -0.470 7.675 8.210 -0.099 0.005 0.413 37 V N 0.101 119.946 119.914 -0.114 0.000 2.407 37 V HA -0.486 3.586 4.120 -0.081 0.000 0.248 37 V C 1.046 177.112 176.094 -0.046 0.000 1.055 37 V CA 3.284 65.537 62.300 -0.078 0.000 1.049 37 V CB -0.602 31.176 31.823 -0.076 0.000 0.662 37 V HN -0.502 7.532 8.190 -0.119 0.085 0.455 38 A N -3.029 119.754 122.820 -0.061 0.000 1.969 38 A HA -0.201 4.177 4.320 -0.033 -0.079 0.218 38 A C 1.506 179.076 177.584 -0.024 0.000 1.169 38 A CA 2.446 54.458 52.037 -0.042 0.000 0.635 38 A CB -0.121 18.848 19.000 -0.053 0.000 0.810 38 A HN -0.131 7.877 8.150 -0.085 0.091 0.445 39 S N -2.527 113.158 115.700 -0.026 0.000 2.395 39 S HA -0.136 4.330 4.470 -0.008 0.000 0.225 39 S C -0.307 174.300 174.600 0.012 0.000 1.027 39 S CA 3.103 61.298 58.200 -0.009 0.000 0.965 39 S CB 0.577 63.770 63.200 -0.012 0.000 0.812 39 S HN -0.539 7.625 8.310 -0.041 0.121 0.482 40 C N 3.742 123.056 119.300 0.023 0.000 2.540 40 C HA -0.057 4.452 4.460 0.081 0.000 0.377 40 C C 0.398 175.419 174.990 0.052 0.000 1.274 40 C CA 0.628 59.691 59.018 0.076 0.000 1.718 40 C CB -0.518 27.319 27.740 0.162 0.000 2.391 40 C HN -0.317 7.911 8.230 -0.003 0.000 0.565 41 D N 8.650 129.067 120.400 0.029 0.000 2.123 41 D HA -0.322 4.322 4.640 0.006 0.000 0.196 41 D C 1.689 177.983 176.300 -0.009 0.000 0.992 41 D CA 4.044 58.047 54.000 0.005 0.000 0.833 41 D CB 0.135 40.932 40.800 -0.004 0.000 0.954 41 D HN 0.443 8.831 8.370 0.031 0.000 0.455 42 K N -1.793 118.581 120.400 -0.042 0.000 2.057 42 K HA -0.243 4.009 4.320 -0.113 0.000 0.207 42 K C 1.354 177.936 176.600 -0.030 0.000 1.049 42 K CA 2.948 59.155 56.287 -0.135 0.000 0.931 42 K CB -0.122 32.117 32.500 -0.435 0.000 0.714 42 K HN 0.035 8.258 8.250 -0.031 0.008 0.440 43 C N -3.432 115.927 119.300 0.099 0.000 2.450 43 C HA -0.058 4.555 4.460 0.255 0.000 0.279 43 C C 1.872 176.916 174.990 0.090 0.000 1.335 43 C CA 1.207 60.337 59.018 0.188 0.000 1.749 43 C CB -1.339 26.538 27.740 0.227 0.000 1.963 43 C HN -0.400 7.902 8.230 0.119 0.000 0.501 44 Q N 0.942 120.772 119.800 0.049 0.000 1.911 44 Q HA -0.093 4.259 4.340 0.019 0.000 0.202 44 Q C 0.371 176.381 176.000 0.018 0.000 0.976 44 Q CA 1.675 57.491 55.803 0.022 0.000 0.845 44 Q CB 0.834 29.576 28.738 0.007 0.000 0.903 44 Q HN -0.473 7.729 8.270 0.048 0.097 0.437 45 L N -0.297 120.931 121.223 0.008 0.000 2.416 45 L HA -0.049 4.295 4.340 0.006 0.000 0.272 45 L C 0.227 177.101 176.870 0.006 0.000 1.161 45 L CA 0.106 54.948 54.840 0.004 0.000 0.845 45 L CB 0.281 42.337 42.059 -0.003 0.000 1.119 45 L HN -0.219 8.014 8.230 0.005 0.000 0.464 46 K N 0.749 121.155 120.400 0.010 0.000 2.202 46 K HA 0.034 4.366 4.320 0.021 0.000 0.201 46 K C 0.395 176.998 176.600 0.006 0.000 1.051 46 K CA 0.656 56.951 56.287 0.015 0.000 0.977 46 K CB 1.036 33.548 32.500 0.021 0.000 0.792 46 K HN 0.262 8.517 8.250 0.009 0.000 0.469 47 G N 0.000 108.801 108.800 0.002 0.000 0.000 47 G HA2 0.000 nan 3.960 nan 0.000 0.000 47 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 47 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 47 G HN 0.000 8.292 8.290 0.003 0.000 0.000