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 2ws0_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFXT 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 0.000 175.794 175.800 -0.011 0.000 0.967 1 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 1 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 2 V N 1.142 121.042 119.914 -0.023 0.000 2.850 2 V HA 0.623 4.821 4.120 0.130 0.000 0.315 2 V C -0.629 175.297 176.094 -0.280 0.000 1.064 2 V CA -0.693 61.546 62.300 -0.103 0.000 0.979 2 V CB 1.514 33.357 31.823 0.034 0.000 1.039 2 V HN 0.781 nan 8.190 nan 0.000 0.452 3 N N 2.423 121.012 118.700 -0.184 0.000 2.430 3 N HA 0.222 5.040 4.740 0.130 0.000 0.265 3 N C 0.312 175.748 175.510 -0.123 0.000 1.100 3 N CA 0.266 53.224 53.050 -0.154 0.000 0.961 3 N CB 1.211 39.642 38.487 -0.093 0.000 1.075 3 N HN 0.846 nan 8.380 nan 0.000 0.478 4 Q N 1.554 121.250 119.800 -0.174 0.000 2.280 4 Q HA 0.091 4.509 4.340 0.130 0.000 0.201 4 Q C -0.383 175.451 176.000 -0.277 0.000 0.890 4 Q CA -0.099 55.588 55.803 -0.193 0.000 0.947 4 Q CB 0.254 28.892 28.738 -0.166 0.000 1.081 4 Q HN 0.637 nan 8.270 nan 0.000 0.502 5 H N 0.163 119.199 119.070 -0.057 0.000 2.511 5 H HA 0.242 4.871 4.556 0.123 0.000 0.346 5 H C -0.371 174.935 175.328 -0.035 0.000 1.128 5 H CA 0.058 56.083 56.048 -0.039 0.000 1.342 5 H CB 1.069 30.807 29.762 -0.040 0.000 1.470 5 H HN 0.071 nan 8.280 nan 0.000 0.546 6 L N 3.307 124.588 121.223 0.098 0.000 2.356 6 L HA 0.253 4.671 4.340 0.130 0.000 0.264 6 L C -0.570 176.363 176.870 0.104 0.000 1.029 6 L CA -0.333 54.556 54.840 0.083 0.000 0.897 6 L CB 0.608 42.696 42.059 0.048 0.000 1.256 6 L HN 0.474 nan 8.230 nan 0.000 0.444 7 C N 1.804 121.184 119.300 0.133 0.000 2.435 7 C HA 0.838 5.376 4.460 0.130 0.000 0.333 7 C C 1.446 176.504 174.990 0.113 0.000 1.202 7 C CA 0.190 59.273 59.018 0.108 0.000 1.830 7 C CB 0.863 28.654 27.740 0.086 0.000 2.326 7 C HN 1.069 nan 8.230 nan 0.000 0.507 8 G N 2.880 111.717 108.800 0.061 0.000 2.634 8 G HA2 -0.380 3.658 3.960 0.130 0.000 0.318 8 G HA3 -0.380 3.658 3.960 0.130 0.000 0.318 8 G C 1.436 176.341 174.900 0.008 0.000 1.207 8 G CA 1.459 46.578 45.100 0.032 0.000 0.987 8 G HN 1.468 nan 8.290 nan 0.000 0.547 9 S N -0.400 115.271 115.700 -0.049 0.000 2.402 9 S HA -0.121 4.427 4.470 0.130 0.000 0.229 9 S C 1.869 176.364 174.600 -0.176 0.000 1.021 9 S CA 1.971 60.100 58.200 -0.117 0.000 0.974 9 S CB -0.594 62.498 63.200 -0.178 0.000 0.800 9 S HN 0.753 nan 8.310 nan 0.000 0.484 10 H N 0.526 119.613 119.070 0.028 0.000 2.457 10 H HA 0.102 4.658 4.556 0.000 0.000 0.294 10 H C 2.055 177.388 175.328 0.009 0.000 1.064 10 H CA 1.224 57.285 56.048 0.022 0.000 1.330 10 H CB -0.318 29.455 29.762 0.018 0.000 1.395 10 H HN 0.351 nan 8.280 nan 0.000 0.541 11 L N 0.848 122.127 121.223 0.093 0.000 2.109 11 L HA -0.092 4.326 4.340 0.130 0.000 0.207 11 L C 2.346 179.186 176.870 -0.049 0.000 1.086 11 L CA 0.945 55.800 54.840 0.024 0.000 0.760 11 L CB -0.583 41.489 42.059 0.022 0.000 0.910 11 L HN -0.057 nan 8.230 nan 0.000 0.437 12 V N -0.254 119.654 119.914 -0.010 0.000 2.343 12 V HA -0.240 3.958 4.120 0.130 0.000 0.247 12 V C 2.594 178.723 176.094 0.058 0.000 1.051 12 V CA 1.682 63.987 62.300 0.009 0.000 1.036 12 V CB -0.689 31.223 31.823 0.149 0.000 0.654 12 V HN 0.525 nan 8.190 nan 0.000 0.451 13 E N 1.377 121.651 120.200 0.123 0.000 2.110 13 E HA -0.171 4.257 4.350 0.130 0.000 0.193 13 E C 2.036 178.683 176.600 0.078 0.000 0.988 13 E CA 1.807 58.306 56.400 0.166 0.000 0.804 13 E CB -0.502 29.262 29.700 0.106 0.000 0.745 13 E HN 0.489 nan 8.360 nan 0.000 0.458 14 A N 0.411 123.230 122.820 -0.001 0.000 1.930 14 A HA -0.053 4.345 4.320 0.130 0.000 0.217 14 A C 2.328 179.836 177.584 -0.127 0.000 1.175 14 A CA 1.301 53.317 52.037 -0.035 0.000 0.627 14 A CB -0.635 18.348 19.000 -0.029 0.000 0.815 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -2.330 118.705 121.223 -0.314 0.000 2.005 15 L HA -0.179 4.239 4.340 0.130 0.000 0.207 15 L C 2.465 179.021 176.870 -0.524 0.000 1.072 15 L CA 1.447 55.909 54.840 -0.630 0.000 0.744 15 L CB -0.789 40.494 42.059 -1.293 0.000 0.895 15 L HN 0.400 nan 8.230 nan 0.000 0.433 16 Y N -0.073 119.997 120.300 -0.384 0.000 2.108 16 Y HA -0.379 4.246 4.550 0.125 0.000 0.274 16 Y C 2.411 178.330 175.900 0.032 0.000 1.229 16 Y CA 2.263 60.407 58.100 0.074 0.000 1.129 16 Y CB -0.685 37.850 38.460 0.126 0.000 0.946 16 Y HN 0.136 nan 8.280 nan 0.000 0.509 17 L N -0.397 120.912 121.223 0.143 0.000 2.072 17 L HA -0.048 4.370 4.340 0.130 0.000 0.205 17 L C 2.244 179.144 176.870 0.050 0.000 1.079 17 L CA 1.783 56.675 54.840 0.087 0.000 0.752 17 L CB -0.694 41.397 42.059 0.054 0.000 0.906 17 L HN 0.163 nan 8.230 nan 0.000 0.436 18 V N -4.215 115.703 119.914 0.007 0.000 3.174 18 V HA -0.019 4.179 4.120 0.130 0.000 0.254 18 V C 1.975 178.076 176.094 0.011 0.000 1.120 18 V CA 1.049 63.348 62.300 -0.001 0.000 1.114 18 V CB -0.602 31.206 31.823 -0.025 0.000 0.756 18 V HN 0.496 nan 8.190 nan 0.000 0.467 19 C N 0.861 120.172 119.300 0.018 0.000 2.504 19 C HA 0.545 5.083 4.460 0.130 0.000 0.279 19 C C 2.311 177.359 174.990 0.096 0.000 1.358 19 C CA 0.545 59.599 59.018 0.060 0.000 1.747 19 C CB -0.873 26.923 27.740 0.092 0.000 2.037 19 C HN 0.993 nan 8.230 nan 0.000 0.503 20 G N 0.886 109.758 108.800 0.120 0.000 2.629 20 G HA2 -0.357 3.681 3.960 0.130 0.000 0.313 20 G HA3 -0.357 3.681 3.960 0.130 0.000 0.313 20 G C 0.897 175.866 174.900 0.114 0.000 1.217 20 G CA 0.793 45.962 45.100 0.114 0.000 0.994 20 G HN 0.405 nan 8.290 nan 0.000 0.549 21 E N 0.379 120.628 120.200 0.080 0.000 2.107 21 E HA -0.029 4.399 4.350 0.130 0.000 0.191 21 E C 2.644 179.282 176.600 0.064 0.000 0.982 21 E CA 0.832 57.272 56.400 0.067 0.000 0.809 21 E CB -0.010 29.718 29.700 0.048 0.000 0.756 21 E HN 0.430 nan 8.360 nan 0.000 0.459 22 R N -0.140 120.399 120.500 0.066 0.000 2.310 22 R HA 0.052 4.470 4.340 0.130 0.000 0.202 22 R C 0.650 176.991 176.300 0.068 0.000 0.933 22 R CA 0.442 56.577 56.100 0.057 0.000 1.054 22 R CB 0.230 30.559 30.300 0.049 0.000 0.985 22 R HN 0.183 nan 8.270 nan 0.000 0.489 23 G N 0.558 109.417 108.800 0.099 0.000 2.796 23 G HA2 -0.290 3.748 3.960 0.130 0.000 0.226 23 G HA3 -0.290 3.748 3.960 0.130 0.000 0.226 23 G C -0.488 174.523 174.900 0.185 0.000 1.381 23 G CA -0.027 45.130 45.100 0.095 0.000 0.867 23 G HN 0.351 nan 8.290 nan 0.000 0.552 24 F N -2.897 117.022 119.950 -0.052 0.000 2.703 24 F HA 0.742 5.346 4.527 0.129 0.000 0.308 24 F C -0.520 175.287 175.800 0.011 0.000 1.126 24 F CA -1.623 56.362 58.000 -0.025 0.000 0.959 24 F CB 0.607 39.563 39.000 -0.072 0.000 1.297 24 F HN 0.912 nan 8.300 nan 0.000 0.441 27 T N 0.000 114.060 114.554 -0.824 0.000 3.816 27 T HA 0.000 4.428 4.350 0.130 0.000 0.228 27 T CA 0.000 61.595 62.100 -0.841 0.000 1.349 27 T CB 0.000 68.389 68.868 -0.798 0.000 0.612 27 T HN 0.000 nan 8.240 nan 0.000 0.658