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 2dmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPP GWEQRVDQHG RVYYVDHVEK RTTWDRPSGP SSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.386 117.088 115.700 0.002 0.000 2.648 2 S HA 0.334 4.806 4.470 0.002 0.000 0.305 2 S C -0.801 173.800 174.600 0.002 0.000 1.094 2 S CA -1.183 57.018 58.200 0.002 0.000 0.983 2 S CB 1.023 64.224 63.200 0.001 0.000 1.101 2 S HN -0.068 8.243 8.310 0.002 0.000 0.514 3 S N 1.973 117.675 115.700 0.002 0.000 2.422 3 S HA 0.225 4.696 4.470 0.002 0.000 0.283 3 S C -0.205 174.395 174.600 0.001 0.000 1.163 3 S CA -0.175 58.026 58.200 0.002 0.000 1.054 3 S CB -0.159 63.042 63.200 0.002 0.000 0.967 3 S HN 0.213 8.524 8.310 0.002 0.000 0.499 4 G N 4.308 113.108 108.800 0.000 0.000 3.408 4 G HA2 0.086 4.046 3.960 -0.000 0.000 0.214 4 G HA3 0.086 4.046 3.960 -0.001 0.000 0.214 4 G C -0.656 174.243 174.900 -0.002 0.000 1.557 4 G CA 0.448 45.547 45.100 -0.001 0.000 0.801 4 G HN 0.532 8.823 8.290 0.000 0.000 0.883 5 S N 1.488 117.186 115.700 -0.003 0.000 2.542 5 S HA 0.260 4.726 4.470 -0.006 0.000 0.293 5 S C -1.147 173.448 174.600 -0.007 0.000 1.089 5 S CA -0.037 58.159 58.200 -0.006 0.000 0.961 5 S CB 1.786 64.981 63.200 -0.008 0.000 1.062 5 S HN 0.040 8.348 8.310 -0.002 0.000 0.483 6 S N 2.464 118.158 115.700 -0.011 0.000 2.616 6 S HA 0.232 4.694 4.470 -0.013 0.000 0.276 6 S C -0.729 173.856 174.600 -0.025 0.000 1.159 6 S CA 1.168 59.361 58.200 -0.013 0.000 1.000 6 S CB 1.047 64.246 63.200 -0.002 0.000 1.117 6 S HN 0.285 8.588 8.310 -0.013 0.000 0.464 7 G N 3.930 112.701 108.800 -0.048 0.000 2.513 7 G HA2 0.057 3.974 3.960 -0.071 0.000 0.182 7 G HA3 0.057 3.981 3.960 -0.059 0.000 0.182 7 G C -2.950 171.856 174.900 -0.156 0.000 1.190 7 G CA 0.197 45.250 45.100 -0.078 0.000 0.987 7 G HN -0.099 8.162 8.290 -0.049 0.000 0.479 8 L N 0.191 121.323 121.223 -0.152 0.000 2.469 8 L HA 0.397 4.578 4.340 -0.265 0.000 0.256 8 L C -1.959 174.867 176.870 -0.073 0.000 1.006 8 L CA -1.538 53.177 54.840 -0.209 0.000 0.832 8 L CB 2.554 44.417 42.059 -0.328 0.000 1.421 8 L HN -0.107 8.065 8.230 -0.097 0.000 0.410 9 P HA 0.264 4.700 4.420 0.026 0.000 0.273 9 P C -2.092 175.275 177.300 0.112 0.000 1.250 9 P CA -1.364 61.769 63.100 0.055 0.000 0.793 9 P CB -0.802 30.956 31.700 0.097 0.000 1.011 10 P HA -0.130 4.326 4.420 0.060 0.000 0.269 10 P C -0.252 177.100 177.300 0.087 0.000 1.252 10 P CA 0.633 63.776 63.100 0.073 0.000 0.780 10 P CB -0.988 30.738 31.700 0.044 0.000 0.829 11 G N 2.313 111.162 108.800 0.081 0.000 2.296 11 G HA2 -0.213 3.757 3.960 0.018 0.000 0.188 11 G HA3 -0.213 3.731 3.960 -0.026 0.000 0.188 11 G C -1.881 172.997 174.900 -0.036 0.000 1.000 11 G CA -0.298 44.812 45.100 0.017 0.000 0.672 11 G HN 0.171 8.516 8.290 0.091 0.000 0.483 12 W N -1.131 120.188 121.300 0.030 0.000 2.496 12 W HA 0.221 4.886 4.660 0.009 0.000 0.327 12 W C -1.061 175.461 176.519 0.005 0.000 1.086 12 W CA -0.359 56.986 57.345 -0.001 0.000 1.222 12 W CB 1.716 31.135 29.460 -0.069 0.000 1.304 12 W HN -0.652 7.636 8.180 0.276 0.057 0.547 13 E N 1.640 122.019 120.200 0.299 0.000 2.243 13 E HA 0.254 4.714 4.350 0.183 0.000 0.260 13 E C -1.565 175.159 176.600 0.206 0.000 0.985 13 E CA -2.395 54.133 56.400 0.212 0.000 0.858 13 E CB 3.825 33.639 29.700 0.191 0.000 1.210 13 E HN -0.060 8.378 8.360 0.317 0.112 0.411 14 Q N 1.113 120.987 119.800 0.122 0.000 2.309 14 Q HA 0.130 4.644 4.340 0.289 0.000 0.270 14 Q C -0.710 175.278 176.000 -0.019 0.000 1.023 14 Q CA -0.927 54.947 55.803 0.118 0.000 0.758 14 Q CB 1.627 30.407 28.738 0.070 0.000 1.247 14 Q HN 0.271 8.601 8.270 0.100 0.000 0.455 15 R N 4.408 124.771 120.500 -0.229 0.000 2.855 15 R HA 0.495 4.708 4.340 -0.212 0.000 0.266 15 R C -2.396 173.455 176.300 -0.748 0.000 1.034 15 R CA -1.746 54.084 56.100 -0.450 0.000 0.944 15 R CB 4.524 34.539 30.300 -0.474 0.000 1.219 15 R HN 0.604 8.725 8.270 -0.248 0.000 0.474 16 V N -0.770 118.882 119.914 -0.436 0.000 2.962 16 V HA 0.232 4.259 4.120 -0.155 0.000 0.313 16 V C -0.751 175.482 176.094 0.232 0.000 1.099 16 V CA -2.250 59.976 62.300 -0.123 0.000 0.971 16 V CB 2.497 34.330 31.823 0.016 0.000 1.028 16 V HN 0.252 8.293 8.190 -0.249 0.000 0.430 17 D N 2.348 123.059 120.400 0.519 0.000 2.506 17 D HA 0.280 5.200 4.640 0.468 0.000 0.272 17 D C 0.340 176.790 176.300 0.250 0.000 1.214 17 D CA -1.382 52.916 54.000 0.497 0.000 1.067 17 D CB 2.891 44.099 40.800 0.681 0.000 1.117 17 D HN -0.022 8.687 8.370 0.565 0.000 0.578 18 Q N -2.094 117.784 119.800 0.129 0.000 2.482 18 Q HA -0.149 4.202 4.340 0.018 0.000 0.209 18 Q C 0.114 176.046 176.000 -0.114 0.000 0.961 18 Q CA 1.905 57.692 55.803 -0.026 0.000 0.945 18 Q CB -0.051 28.619 28.738 -0.113 0.000 1.012 18 Q HN 0.406 8.765 8.270 0.148 0.000 0.515 19 H N -2.541 116.589 119.070 0.101 0.000 2.582 19 H HA 0.049 4.617 4.556 0.020 0.000 0.269 19 H C 0.593 175.938 175.328 0.028 0.000 0.962 19 H CA 0.295 56.364 56.048 0.036 0.000 1.230 19 H CB 0.637 30.386 29.762 -0.022 0.000 1.445 19 H HN -0.236 8.091 8.280 0.214 0.082 0.528 20 G N -0.776 108.133 108.800 0.181 0.000 2.148 20 G HA2 -0.241 3.788 3.960 0.115 0.000 0.203 20 G HA3 -0.241 3.771 3.960 0.086 0.000 0.203 20 G C -1.396 173.581 174.900 0.128 0.000 0.993 20 G CA -0.327 44.848 45.100 0.124 0.000 0.661 20 G HN -0.651 7.671 8.290 0.228 0.105 0.518 21 R N 0.080 120.696 120.500 0.193 0.000 2.204 21 R HA 0.208 4.605 4.340 0.096 0.000 0.341 21 R C -0.794 175.801 176.300 0.493 0.000 1.035 21 R CA -1.285 54.935 56.100 0.199 0.000 0.887 21 R CB 0.984 31.165 30.300 -0.199 0.000 1.114 21 R HN -0.211 8.215 8.270 0.261 0.000 0.473 22 V N 6.067 126.140 119.914 0.264 0.000 2.673 22 V HA -0.219 4.062 4.120 0.067 -0.121 0.303 22 V C -0.449 175.744 176.094 0.164 0.000 1.046 22 V CA 1.513 63.900 62.300 0.143 0.000 1.126 22 V CB 0.165 32.023 31.823 0.059 0.000 0.934 22 V HN 0.490 8.778 8.190 0.164 0.000 0.487 23 Y N 3.505 123.783 120.300 -0.037 0.000 2.513 23 Y HA 0.553 4.908 4.550 -0.492 -0.100 0.340 23 Y C -2.490 173.332 175.900 -0.130 0.000 1.055 23 Y CA -2.684 55.239 58.100 -0.295 0.000 1.020 23 Y CB 2.474 40.615 38.460 -0.533 0.000 1.301 23 Y HN 0.845 8.869 8.280 -0.426 0.000 0.453 24 Y N -0.963 119.426 120.300 0.148 0.000 2.376 24 Y HA 0.475 5.260 4.550 0.130 -0.157 0.325 24 Y C -0.644 175.558 175.900 0.504 0.000 1.199 24 Y CA -3.048 55.195 58.100 0.238 0.000 1.206 24 Y CB 1.694 40.214 38.460 0.100 0.000 1.229 24 Y HN 0.802 8.883 8.280 -0.333 0.000 0.480 25 V N 0.494 120.751 119.914 0.571 0.000 2.443 25 V HA 0.477 4.923 4.120 0.203 -0.204 0.293 25 V C -0.521 175.358 176.094 -0.359 0.000 1.021 25 V CA -2.295 60.090 62.300 0.141 0.000 0.848 25 V CB 1.559 33.374 31.823 -0.012 0.000 0.998 25 V HN -0.152 8.233 8.190 0.515 0.114 0.424 26 D N 7.526 127.385 120.400 -0.902 0.000 2.317 26 D HA 0.204 4.203 4.640 -1.322 -0.152 0.252 26 D C 0.261 176.152 176.300 -0.682 0.000 1.174 26 D CA -0.649 52.596 54.000 -1.258 0.000 0.866 26 D CB 1.473 41.278 40.800 -1.658 0.000 1.127 26 D HN -0.051 7.895 8.370 -0.707 0.000 0.467 27 H N 6.372 125.224 119.070 -0.364 0.000 2.544 27 H HA -0.025 4.432 4.556 -0.167 0.000 0.269 27 H C 0.849 176.064 175.328 -0.189 0.000 0.970 27 H CA 2.310 58.235 56.048 -0.205 0.000 1.219 27 H CB 0.830 30.510 29.762 -0.137 0.000 1.421 27 H HN 0.098 8.154 8.280 -0.372 0.000 0.555 28 V N -2.289 117.533 119.914 -0.153 0.000 3.263 28 V HA -0.121 3.957 4.120 -0.069 0.000 0.248 28 V C 0.508 176.518 176.094 -0.142 0.000 1.145 28 V CA 2.232 64.460 62.300 -0.120 0.000 1.107 28 V CB 0.858 32.615 31.823 -0.110 0.000 0.797 28 V HN -0.444 7.795 8.190 -0.278 -0.216 0.467 29 E N -1.766 118.295 120.200 -0.231 0.000 2.372 29 E HA -0.019 4.266 4.350 -0.109 0.000 0.201 29 E C -0.576 175.927 176.600 -0.163 0.000 0.938 29 E CA 0.260 56.554 56.400 -0.177 0.000 0.944 29 E CB 1.120 30.708 29.700 -0.186 0.000 0.937 29 E HN -0.148 8.157 8.360 -0.356 -0.159 0.495 30 K N -3.772 116.493 120.400 -0.226 0.000 3.239 30 K HA -0.401 3.919 4.320 -0.209 -0.125 0.270 30 K C -1.593 174.923 176.600 -0.140 0.000 1.049 30 K CA 0.724 56.907 56.287 -0.173 0.000 0.769 30 K CB -2.990 29.449 32.500 -0.101 0.000 1.305 30 K HN -0.088 7.866 8.250 -0.310 0.110 0.469 31 R N -2.909 117.489 120.500 -0.171 0.000 2.744 31 R HA 0.319 4.629 4.340 -0.050 0.000 0.279 31 R C -1.475 174.837 176.300 0.021 0.000 0.977 31 R CA -1.637 54.434 56.100 -0.048 0.000 0.906 31 R CB 2.671 33.000 30.300 0.049 0.000 1.197 31 R HN -0.730 7.356 8.270 -0.305 0.000 0.463 32 T N 1.149 115.697 114.554 -0.010 0.000 2.792 32 T HA 0.914 5.509 4.350 0.084 -0.194 0.280 32 T C -0.327 174.283 174.700 -0.150 0.000 0.990 32 T CA -1.720 60.335 62.100 -0.075 0.000 0.960 32 T CB 1.562 70.242 68.868 -0.313 0.000 0.939 32 T HN 0.143 8.356 8.240 -0.045 0.000 0.439 33 T N 4.145 118.621 114.554 -0.129 0.000 2.993 33 T HA 0.386 4.544 4.350 -0.319 0.000 0.312 33 T C -0.777 173.729 174.700 -0.322 0.000 1.115 33 T CA -1.357 60.605 62.100 -0.230 0.000 1.027 33 T CB 2.457 71.283 68.868 -0.070 0.000 1.116 33 T HN 0.066 8.329 8.240 0.038 0.000 0.464 34 W N 4.908 126.156 121.300 -0.085 0.000 2.519 34 W HA 0.075 4.831 4.660 -0.048 -0.125 0.266 34 W C -0.251 176.077 176.519 -0.318 0.000 1.253 34 W CA 0.722 57.991 57.345 -0.127 0.000 1.274 34 W CB 0.481 29.901 29.460 -0.067 0.000 1.114 34 W HN 0.454 8.548 8.180 -0.143 0.000 0.596 35 D N -3.259 117.076 120.400 -0.108 0.000 2.467 35 D HA 0.154 4.653 4.640 -0.235 0.000 0.245 35 D C -0.656 175.514 176.300 -0.216 0.000 1.038 35 D CA -1.572 52.323 54.000 -0.174 0.000 1.038 35 D CB 2.379 43.161 40.800 -0.030 0.000 1.278 35 D HN -0.668 7.647 8.370 -0.034 0.034 0.564 36 R N -0.403 120.081 120.500 -0.027 0.000 2.873 36 R HA -0.071 4.387 4.340 0.196 0.000 0.267 36 R C 0.017 176.218 176.300 -0.164 0.000 1.009 36 R CA 0.312 56.420 56.100 0.013 0.000 1.152 36 R CB -0.342 29.966 30.300 0.015 0.000 1.047 36 R HN 0.207 8.485 8.270 0.013 0.000 0.470 37 P HA -0.095 4.228 4.420 -0.162 0.000 0.226 37 P C -0.363 176.898 177.300 -0.064 0.000 1.153 37 P CA 1.101 64.068 63.100 -0.222 0.000 0.777 37 P CB 0.554 32.089 31.700 -0.275 0.000 0.794 38 S N -1.018 114.641 115.700 -0.067 0.000 2.509 38 S HA 0.108 4.576 4.470 -0.003 0.000 0.297 38 S C -0.749 173.841 174.600 -0.016 0.000 1.118 38 S CA -0.215 57.972 58.200 -0.023 0.000 1.074 38 S CB 0.917 64.106 63.200 -0.019 0.000 1.038 38 S HN -0.571 7.631 8.310 -0.103 0.046 0.498 39 G N 2.768 111.566 108.800 -0.003 0.000 2.343 39 G HA2 -0.094 3.866 3.960 0.001 0.000 0.465 39 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.465 39 G C -2.925 171.978 174.900 0.005 0.000 1.282 39 G CA -0.786 44.314 45.100 -0.000 0.000 0.996 39 G HN -0.331 7.961 8.290 0.003 0.000 0.521 40 P HA 0.177 4.603 4.420 0.009 0.000 0.271 40 P C -1.368 175.938 177.300 0.011 0.000 1.218 40 P CA -0.287 62.818 63.100 0.008 0.000 0.780 40 P CB 1.071 32.774 31.700 0.005 0.000 0.901 41 S N 0.395 116.104 115.700 0.014 0.000 2.532 41 S HA 0.234 4.718 4.470 0.023 0.000 0.299 41 S C -0.217 174.393 174.600 0.017 0.000 1.105 41 S CA -0.460 57.751 58.200 0.020 0.000 1.018 41 S CB 1.620 64.834 63.200 0.024 0.000 1.021 41 S HN 0.088 8.405 8.310 0.013 0.000 0.483 42 S N 4.184 119.896 115.700 0.019 0.000 2.475 42 S HA 0.183 4.658 4.470 0.008 0.000 0.281 42 S C 0.884 175.493 174.600 0.016 0.000 1.198 42 S CA -0.341 57.867 58.200 0.013 0.000 1.063 42 S CB 0.577 63.781 63.200 0.007 0.000 0.972 42 S HN 0.312 8.637 8.310 0.026 0.000 0.486 43 G N 0.000 108.807 108.800 0.011 0.000 5.446 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 43 G CA 0.000 45.107 45.100 0.012 0.000 0.502 43 G HN 0.000 8.295 8.290 0.008 0.000 0.925