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_R 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 0.000 175.843 175.800 0.071 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.022 39.000 0.037 0.000 1.145 2 V N 0.809 120.908 119.914 0.309 0.000 2.490 2 V HA -0.221 3.898 4.120 -0.000 0.000 0.250 2 V C 1.853 178.083 176.094 0.226 0.000 1.061 2 V CA 2.257 64.692 62.300 0.226 0.000 1.064 2 V CB -0.695 31.221 31.823 0.157 0.000 0.670 2 V HN 0.653 nan 8.190 nan 0.000 0.461 3 N N 0.392 119.216 118.700 0.206 0.000 2.037 3 N HA -0.238 4.502 4.740 -0.000 0.000 0.196 3 N C 1.925 177.530 175.510 0.159 0.000 1.034 3 N CA 1.709 54.853 53.050 0.157 0.000 0.861 3 N CB -0.377 38.194 38.487 0.140 0.000 1.039 3 N HN 0.516 nan 8.380 nan 0.000 0.427 4 Q N -0.823 119.090 119.800 0.189 0.000 2.119 4 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 4 Q C 1.878 177.980 176.000 0.170 0.000 0.972 4 Q CA 1.161 57.060 55.803 0.160 0.000 0.847 4 Q CB -0.404 28.420 28.738 0.143 0.000 0.903 4 Q HN 0.568 nan 8.270 nan 0.000 0.433 5 H N -0.240 118.891 119.070 0.103 0.000 2.321 5 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 5 H C 1.306 176.683 175.328 0.081 0.000 1.087 5 H CA 1.428 57.529 56.048 0.087 0.000 1.319 5 H CB -0.118 29.689 29.762 0.074 0.000 1.379 5 H HN 0.124 nan 8.280 nan 0.000 0.501 6 L N -0.049 121.196 121.223 0.036 0.000 2.046 6 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 6 L C 3.089 180.010 176.870 0.086 0.000 1.077 6 L CA 1.602 56.450 54.840 0.014 0.000 0.747 6 L CB -1.635 40.488 42.059 0.106 0.000 0.896 6 L HN 0.537 nan 8.230 nan 0.000 0.432 7 C N 0.012 119.372 119.300 0.101 0.000 2.398 7 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 7 C C 2.952 177.992 174.990 0.083 0.000 1.222 7 C CA 1.093 60.177 59.018 0.109 0.000 1.746 7 C CB -1.366 26.427 27.740 0.089 0.000 2.039 7 C HN 0.639 nan 8.230 nan 0.000 0.470 8 G N -0.859 107.967 108.800 0.043 0.000 2.440 8 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 8 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 8 G C 1.916 176.709 174.900 -0.179 0.000 1.154 8 G CA 1.280 46.383 45.100 0.006 0.000 0.767 8 G HN 0.629 nan 8.290 nan 0.000 0.552 9 S N -0.302 115.265 115.700 -0.222 0.000 2.383 9 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 9 S C 2.138 176.562 174.600 -0.293 0.000 1.030 9 S CA 1.573 59.593 58.200 -0.299 0.000 1.002 9 S CB -0.458 62.535 63.200 -0.346 0.000 0.829 9 S HN 0.608 nan 8.310 nan 0.000 0.467 10 H N 0.470 119.472 119.070 -0.112 0.000 2.436 10 H HA 0.126 4.681 4.556 -0.001 0.000 0.294 10 H C 2.189 177.466 175.328 -0.085 0.000 1.048 10 H CA 1.222 57.222 56.048 -0.080 0.000 1.353 10 H CB -0.236 29.497 29.762 -0.050 0.000 1.414 10 H HN 0.373 nan 8.280 nan 0.000 0.536 11 L N 0.790 122.025 121.223 0.019 0.000 1.989 11 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 11 L C 2.875 179.661 176.870 -0.140 0.000 1.071 11 L CA 1.481 56.306 54.840 -0.026 0.000 0.749 11 L CB -0.571 41.521 42.059 0.054 0.000 0.890 11 L HN 0.167 nan 8.230 nan 0.000 0.431 12 V N -2.453 117.313 119.914 -0.246 0.000 2.490 12 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 12 V C 2.239 178.233 176.094 -0.167 0.000 1.061 12 V CA 1.975 64.115 62.300 -0.267 0.000 1.064 12 V CB -0.699 30.980 31.823 -0.240 0.000 0.670 12 V HN 0.602 nan 8.190 nan 0.000 0.461 13 E N 1.244 121.375 120.200 -0.116 0.000 2.077 13 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 13 E C 2.168 178.769 176.600 0.002 0.000 0.989 13 E CA 1.550 57.929 56.400 -0.035 0.000 0.800 13 E CB -0.303 29.360 29.700 -0.062 0.000 0.746 13 E HN 0.705 nan 8.360 nan 0.000 0.452 14 A N 1.263 124.054 122.820 -0.048 0.000 1.898 14 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 14 A C 2.263 179.768 177.584 -0.131 0.000 1.181 14 A CA 1.039 53.044 52.037 -0.053 0.000 0.620 14 A CB -0.647 18.330 19.000 -0.037 0.000 0.819 14 A HN 0.303 nan 8.150 nan 0.000 0.442 15 L N -2.038 119.014 121.223 -0.286 0.000 2.046 15 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 15 L C 2.581 179.163 176.870 -0.481 0.000 1.077 15 L CA 1.840 56.353 54.840 -0.545 0.000 0.747 15 L CB -0.694 40.664 42.059 -1.169 0.000 0.896 15 L HN 0.583 nan 8.230 nan 0.000 0.432 16 Y N 0.578 120.612 120.300 -0.443 0.000 2.114 16 Y HA -0.328 4.221 4.550 -0.000 0.000 0.282 16 Y C 2.372 178.263 175.900 -0.015 0.000 1.165 16 Y CA 1.924 60.008 58.100 -0.026 0.000 1.148 16 Y CB -0.273 38.224 38.460 0.062 0.000 0.972 16 Y HN 0.065 nan 8.280 nan 0.000 0.504 17 L N -0.688 120.501 121.223 -0.057 0.000 2.005 17 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 17 L C 2.449 179.240 176.870 -0.131 0.000 1.072 17 L CA 1.892 56.665 54.840 -0.110 0.000 0.744 17 L CB -1.151 40.904 42.059 -0.008 0.000 0.895 17 L HN 0.200 nan 8.230 nan 0.000 0.433 18 V N -1.173 118.680 119.914 -0.102 0.000 2.548 18 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 18 V C 2.301 178.353 176.094 -0.070 0.000 1.055 18 V CA 1.788 64.042 62.300 -0.077 0.000 1.065 18 V CB -0.053 31.735 31.823 -0.059 0.000 0.681 18 V HN 0.738 nan 8.190 nan 0.000 0.462 19 C N 0.189 119.444 119.300 -0.075 0.000 2.485 19 C HA 0.415 4.875 4.460 -0.000 0.000 0.277 19 C C 1.940 176.911 174.990 -0.033 0.000 1.376 19 C CA 0.145 59.159 59.018 -0.008 0.000 1.759 19 C CB -1.387 26.417 27.740 0.106 0.000 1.970 19 C HN 0.848 nan 8.230 nan 0.000 0.509 20 G N 1.332 110.057 108.800 -0.125 0.000 2.611 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 20 G C 0.599 175.440 174.900 -0.099 0.000 1.233 20 G CA 0.753 45.762 45.100 -0.152 0.000 0.993 20 G HN 0.508 nan 8.290 nan 0.000 0.553 21 E N 0.642 120.808 120.200 -0.057 0.000 2.338 21 E HA -0.018 4.331 4.350 -0.000 0.000 0.197 21 E C 2.665 179.262 176.600 -0.005 0.000 1.007 21 E CA 0.751 57.134 56.400 -0.028 0.000 0.849 21 E CB -0.039 29.648 29.700 -0.020 0.000 0.774 21 E HN 0.491 nan 8.360 nan 0.000 0.506 22 R N 0.607 121.113 120.500 0.009 0.000 2.105 22 R HA -0.060 4.279 4.340 -0.000 0.000 0.239 22 R C 1.274 177.599 176.300 0.043 0.000 1.135 22 R CA 0.722 56.841 56.100 0.032 0.000 0.967 22 R CB -0.421 29.909 30.300 0.050 0.000 0.861 22 R HN 0.207 nan 8.270 nan 0.000 0.442 23 G N 0.248 109.095 108.800 0.078 0.000 2.697 23 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.240 23 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.240 23 G C -0.295 174.744 174.900 0.232 0.000 1.346 23 G CA 0.025 45.185 45.100 0.101 0.000 0.887 23 G HN 0.396 nan 8.290 nan 0.000 0.569 24 F N -3.828 116.112 119.950 -0.016 0.000 2.741 24 F HA 0.768 5.295 4.527 -0.001 0.000 0.311 24 F C -1.204 174.582 175.800 -0.023 0.000 1.149 24 F CA -2.209 55.816 58.000 0.042 0.000 0.930 24 F CB 0.712 39.772 39.000 0.099 0.000 1.312 24 F HN 0.554 nan 8.300 nan 0.000 0.450 25 F N 1.974 122.040 119.950 0.193 0.000 2.420 25 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 25 F C -0.931 175.063 175.800 0.323 0.000 1.113 25 F CA -0.727 57.347 58.000 0.124 0.000 1.059 25 F CB 1.531 40.576 39.000 0.075 0.000 1.128 25 F HN 0.574 nan 8.300 nan 0.000 0.475 26 Y N 2.918 123.416 120.300 0.331 0.000 2.328 26 Y HA 0.480 5.029 4.550 -0.001 0.000 0.333 26 Y C -0.342 175.686 175.900 0.214 0.000 0.958 26 Y CA -0.846 57.439 58.100 0.308 0.000 1.167 26 Y CB 1.311 39.971 38.460 0.332 0.000 1.151 26 Y HN 0.568 nan 8.280 nan 0.000 0.470 27 T N 5.023 119.364 114.554 -0.354 0.000 3.103 27 T HA 0.341 4.690 4.350 -0.000 0.000 0.352 27 T C -2.463 172.045 174.700 -0.319 0.000 1.048 27 T CA -1.346 60.629 62.100 -0.208 0.000 1.175 27 T CB 1.241 70.072 68.868 -0.061 0.000 1.029 27 T HN 0.560 nan 8.240 nan 0.000 0.498 28 P HA 0.337 nan 4.420 nan 0.000 0.262 28 P C 0.215 177.439 177.300 -0.126 0.000 1.304 28 P CA -0.210 62.688 63.100 -0.336 0.000 0.859 28 P CB 0.522 32.160 31.700 -0.104 0.000 1.310 29 K N 0.000 120.342 120.400 -0.097 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.252 56.287 -0.059 0.000 0.000 29 K CB 0.000 32.476 32.500 -0.040 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000