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 2om0_1_Y DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.819 175.800 0.031 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.012 39.000 0.019 0.000 1.145 2 V N 1.938 121.377 119.914 -0.790 0.000 3.219 2 V HA 0.240 4.360 4.120 0.001 0.000 0.377 2 V C 1.127 176.964 176.094 -0.428 0.000 1.275 2 V CA 0.083 62.099 62.300 -0.474 0.000 1.366 2 V CB -0.860 30.734 31.823 -0.382 0.000 1.282 2 V HN 0.751 nan 8.190 nan 0.000 0.487 3 N N 1.745 120.243 118.700 -0.336 0.000 2.061 3 N HA -0.219 4.522 4.740 0.001 0.000 0.193 3 N C 1.791 177.284 175.510 -0.028 0.000 1.030 3 N CA 2.183 55.175 53.050 -0.098 0.000 0.856 3 N CB -0.273 38.261 38.487 0.079 0.000 1.023 3 N HN 0.693 nan 8.380 nan 0.000 0.424 4 Q N -0.690 119.109 119.800 -0.002 0.000 2.084 4 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 4 Q C 1.824 177.858 176.000 0.057 0.000 0.978 4 Q CA 1.285 57.109 55.803 0.036 0.000 0.844 4 Q CB -0.236 28.528 28.738 0.043 0.000 0.898 4 Q HN 0.565 nan 8.270 nan 0.000 0.426 5 H N 0.323 119.368 119.070 -0.042 0.000 2.387 5 H HA -0.113 4.443 4.556 0.001 0.000 0.299 5 H C 1.649 176.961 175.328 -0.026 0.000 1.090 5 H CA 1.189 57.219 56.048 -0.031 0.000 1.332 5 H CB 0.099 29.822 29.762 -0.065 0.000 1.386 5 H HN 0.068 nan 8.280 nan 0.000 0.516 6 L N -0.252 120.929 121.223 -0.070 0.000 2.027 6 L HA -0.136 4.204 4.340 0.001 0.000 0.206 6 L C 2.995 179.898 176.870 0.054 0.000 1.074 6 L CA 1.521 56.335 54.840 -0.043 0.000 0.745 6 L CB -1.507 40.558 42.059 0.009 0.000 0.898 6 L HN 0.527 nan 8.230 nan 0.000 0.433 7 C N -0.148 119.179 119.300 0.045 0.000 2.413 7 C HA -0.104 4.357 4.460 0.001 0.000 0.276 7 C C 2.906 177.922 174.990 0.043 0.000 1.248 7 C CA 0.902 59.962 59.018 0.069 0.000 1.742 7 C CB -1.368 26.393 27.740 0.035 0.000 2.017 7 C HN 0.619 nan 8.230 nan 0.000 0.481 8 G N -0.702 108.087 108.800 -0.018 0.000 2.432 8 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 8 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 8 G C 1.922 176.675 174.900 -0.246 0.000 1.135 8 G CA 1.204 46.264 45.100 -0.066 0.000 0.767 8 G HN 0.611 nan 8.290 nan 0.000 0.550 9 S N -0.249 115.294 115.700 -0.261 0.000 2.368 9 S HA -0.140 4.330 4.470 0.001 0.000 0.225 9 S C 2.145 176.546 174.600 -0.331 0.000 1.030 9 S CA 1.339 59.339 58.200 -0.333 0.000 0.999 9 S CB -0.454 62.523 63.200 -0.371 0.000 0.844 9 S HN 0.603 nan 8.310 nan 0.000 0.459 10 H N 0.627 119.606 119.070 -0.151 0.000 2.395 10 H HA 0.087 4.643 4.556 0.001 0.000 0.299 10 H C 2.205 177.453 175.328 -0.134 0.000 1.070 10 H CA 1.342 57.322 56.048 -0.114 0.000 1.356 10 H CB -0.274 29.443 29.762 -0.075 0.000 1.401 10 H HN 0.370 nan 8.280 nan 0.000 0.524 11 L N 0.861 122.060 121.223 -0.040 0.000 2.017 11 L HA -0.160 4.181 4.340 0.001 0.000 0.208 11 L C 2.862 179.593 176.870 -0.232 0.000 1.073 11 L CA 1.207 55.991 54.840 -0.094 0.000 0.745 11 L CB -0.417 41.621 42.059 -0.035 0.000 0.894 11 L HN 0.163 nan 8.230 nan 0.000 0.432 12 V N -2.838 116.864 119.914 -0.353 0.000 2.515 12 V HA -0.200 3.920 4.120 0.001 0.000 0.250 12 V C 2.344 178.263 176.094 -0.292 0.000 1.058 12 V CA 1.812 63.853 62.300 -0.430 0.000 1.064 12 V CB -0.606 30.988 31.823 -0.381 0.000 0.675 12 V HN 0.374 nan 8.190 nan 0.000 0.461 13 E N 1.832 121.920 120.200 -0.187 0.000 2.077 13 E HA -0.089 4.261 4.350 0.001 0.000 0.193 13 E C 2.134 178.710 176.600 -0.040 0.000 0.989 13 E CA 2.017 58.366 56.400 -0.086 0.000 0.800 13 E CB -0.761 28.883 29.700 -0.094 0.000 0.746 13 E HN 0.670 nan 8.360 nan 0.000 0.452 14 A N 0.382 123.151 122.820 -0.084 0.000 1.933 14 A HA -0.104 4.217 4.320 0.001 0.000 0.218 14 A C 2.337 179.840 177.584 -0.135 0.000 1.175 14 A CA 1.342 53.337 52.037 -0.069 0.000 0.628 14 A CB -0.686 18.281 19.000 -0.055 0.000 0.814 14 A HN 0.340 nan 8.150 nan 0.000 0.444 15 L N -2.145 118.897 121.223 -0.302 0.000 2.056 15 L HA -0.188 4.153 4.340 0.001 0.000 0.207 15 L C 2.572 179.227 176.870 -0.359 0.000 1.078 15 L CA 1.735 56.278 54.840 -0.496 0.000 0.749 15 L CB -0.668 40.748 42.059 -1.071 0.000 0.901 15 L HN 0.591 nan 8.230 nan 0.000 0.433 16 Y N 0.841 120.914 120.300 -0.378 0.000 2.114 16 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 16 Y C 2.291 178.213 175.900 0.038 0.000 1.165 16 Y CA 1.694 59.821 58.100 0.046 0.000 1.148 16 Y CB -0.222 38.295 38.460 0.095 0.000 0.972 16 Y HN 0.007 nan 8.280 nan 0.000 0.504 17 L N -1.492 119.700 121.223 -0.052 0.000 2.072 17 L HA -0.151 4.190 4.340 0.001 0.000 0.205 17 L C 2.500 179.306 176.870 -0.106 0.000 1.079 17 L CA 1.107 55.883 54.840 -0.106 0.000 0.752 17 L CB -0.780 41.282 42.059 0.003 0.000 0.906 17 L HN 0.154 nan 8.230 nan 0.000 0.436 18 V N -0.957 118.912 119.914 -0.075 0.000 2.591 18 V HA -0.220 3.900 4.120 0.001 0.000 0.249 18 V C 2.310 178.380 176.094 -0.039 0.000 1.053 18 V CA 1.463 63.732 62.300 -0.052 0.000 1.068 18 V CB 0.242 32.041 31.823 -0.039 0.000 0.689 18 V HN 0.576 nan 8.190 nan 0.000 0.462 19 C N 0.294 119.578 119.300 -0.027 0.000 2.468 19 C HA 0.335 4.796 4.460 0.001 0.000 0.277 19 C C 2.022 177.011 174.990 -0.003 0.000 1.400 19 C CA 0.134 59.172 59.018 0.032 0.000 1.770 19 C CB -1.570 26.265 27.740 0.158 0.000 1.905 19 C HN 0.825 nan 8.230 nan 0.000 0.519 20 G N 1.316 110.066 108.800 -0.084 0.000 2.652 20 G HA2 -0.371 3.589 3.960 0.001 0.000 0.318 20 G HA3 -0.371 3.589 3.960 0.001 0.000 0.318 20 G C 0.624 175.483 174.900 -0.068 0.000 1.295 20 G CA 0.886 45.914 45.100 -0.120 0.000 0.999 20 G HN 0.549 nan 8.290 nan 0.000 0.548 21 E N 0.746 120.921 120.200 -0.041 0.000 2.409 21 E HA -0.036 4.315 4.350 0.001 0.000 0.198 21 E C 2.663 179.264 176.600 0.002 0.000 1.024 21 E CA 0.775 57.164 56.400 -0.018 0.000 0.861 21 E CB -0.052 29.640 29.700 -0.014 0.000 0.788 21 E HN 0.499 nan 8.360 nan 0.000 0.521 22 R N 0.389 120.899 120.500 0.016 0.000 2.115 22 R HA 0.023 4.363 4.340 0.001 0.000 0.226 22 R C 1.209 177.540 176.300 0.053 0.000 1.100 22 R CA 0.554 56.675 56.100 0.035 0.000 0.980 22 R CB -0.211 30.119 30.300 0.050 0.000 0.875 22 R HN 0.175 nan 8.270 nan 0.000 0.445 23 G N 0.499 109.353 108.800 0.089 0.000 2.750 23 G HA2 -0.256 3.705 3.960 0.001 0.000 0.228 23 G HA3 -0.256 3.705 3.960 0.001 0.000 0.228 23 G C -0.309 174.727 174.900 0.227 0.000 1.367 23 G CA -0.047 45.115 45.100 0.104 0.000 0.871 23 G HN 0.362 nan 8.290 nan 0.000 0.560 24 F N -3.590 116.431 119.950 0.118 0.000 2.745 24 F HA 0.824 5.351 4.527 0.000 0.000 0.316 24 F C -1.294 174.668 175.800 0.270 0.000 1.155 24 F CA -1.889 56.212 58.000 0.168 0.000 0.937 24 F CB 1.404 40.496 39.000 0.153 0.000 1.361 24 F HN 0.947 nan 8.300 nan 0.000 0.472 25 F N 2.658 122.783 119.950 0.292 0.000 2.477 25 F HA 0.516 5.043 4.527 0.001 0.000 0.335 25 F C -1.915 174.110 175.800 0.375 0.000 1.130 25 F CA -2.265 55.844 58.000 0.183 0.000 0.948 25 F CB 1.244 40.306 39.000 0.104 0.000 1.154 25 F HN 0.565 nan 8.300 nan 0.000 0.439 26 Y N 5.296 125.761 120.300 0.275 0.000 2.369 26 Y HA 0.503 5.054 4.550 0.001 0.000 0.337 26 Y C -0.533 175.220 175.900 -0.245 0.000 0.961 26 Y CA -0.671 57.464 58.100 0.058 0.000 1.186 26 Y CB 1.034 39.647 38.460 0.255 0.000 1.139 26 Y HN 0.617 nan 8.280 nan 0.000 0.494 27 T N 5.441 119.447 114.554 -0.913 0.000 3.068 27 T HA 0.265 4.616 4.350 0.001 0.000 0.364 27 T C -1.959 172.315 174.700 -0.711 0.000 1.161 27 T CA -1.491 60.131 62.100 -0.797 0.000 1.155 27 T CB 1.122 69.466 68.868 -0.874 0.000 1.060 27 T HN 0.520 nan 8.240 nan 0.000 0.513 28 P HA 0.070 nan 4.420 nan 0.000 0.228 28 P C 0.936 178.090 177.300 -0.242 0.000 1.151 28 P CA 0.639 63.446 63.100 -0.488 0.000 0.770 28 P CB -0.253 31.262 31.700 -0.308 0.000 0.786 29 K N 0.000 120.271 120.400 -0.214 0.000 0.000 29 K HA 0.000 4.320 4.320 0.001 0.000 0.000 29 K CA 0.000 56.209 56.287 -0.129 0.000 0.000 29 K CB 0.000 32.435 32.500 -0.108 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000