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 2wby_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLV 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 0.000 175.789 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 1 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 2 V N 2.385 121.811 119.914 -0.814 0.000 2.881 2 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 2 V C -0.951 174.528 176.094 -1.026 0.000 1.070 2 V CA -0.357 61.540 62.300 -0.671 0.000 0.976 2 V CB 1.889 33.510 31.823 -0.338 0.000 1.038 2 V HN 0.786 nan 8.190 nan 0.000 0.446 3 N N 0.468 118.814 118.700 -0.590 0.000 3.387 3 N HA 0.601 5.341 4.740 -0.000 0.000 0.322 3 N C -0.830 174.514 175.510 -0.277 0.000 1.588 3 N CA -0.006 52.785 53.050 -0.432 0.000 0.778 3 N CB 2.299 40.631 38.487 -0.258 0.000 1.883 3 N HN 1.116 nan 8.380 nan 0.000 0.628 4 Q N -0.957 118.700 119.800 -0.239 0.000 2.870 4 Q HA 0.410 4.750 4.340 -0.000 0.000 0.366 4 Q C -1.494 174.310 176.000 -0.326 0.000 0.738 4 Q CA -0.521 55.144 55.803 -0.231 0.000 0.870 4 Q CB 1.348 30.006 28.738 -0.134 0.000 1.237 4 Q HN 0.650 nan 8.270 nan 0.000 0.497 5 H N -0.182 118.873 119.070 -0.025 0.000 2.481 5 H HA 0.514 5.070 4.556 0.000 0.000 0.333 5 H C -1.110 174.230 175.328 0.021 0.000 1.066 5 H CA -0.454 55.596 56.048 0.003 0.000 1.209 5 H CB 1.559 31.325 29.762 0.007 0.000 1.445 5 H HN 0.332 nan 8.280 nan 0.000 0.488 6 L N 4.005 125.312 121.223 0.141 0.000 2.335 6 L HA 0.355 4.695 4.340 -0.000 0.000 0.268 6 L C -0.817 176.136 176.870 0.138 0.000 1.037 6 L CA -0.384 54.533 54.840 0.128 0.000 0.895 6 L CB 0.282 42.393 42.059 0.087 0.000 1.266 6 L HN 0.631 nan 8.230 nan 0.000 0.439 7 C N 2.796 122.208 119.300 0.185 0.000 2.301 7 C HA 0.828 5.288 4.460 -0.000 0.000 0.323 7 C C 1.192 176.217 174.990 0.059 0.000 1.265 7 C CA -0.088 59.005 59.018 0.126 0.000 1.503 7 C CB 0.107 27.929 27.740 0.138 0.000 2.195 7 C HN 1.096 nan 8.230 nan 0.000 0.477 8 G N 3.752 112.556 108.800 0.007 0.000 2.514 8 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 8 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 8 G C 1.197 176.050 174.900 -0.078 0.000 1.150 8 G CA 0.643 45.711 45.100 -0.053 0.000 0.959 8 G HN 1.329 nan 8.290 nan 0.000 0.556 9 S N 0.098 115.700 115.700 -0.163 0.000 2.507 9 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 9 S C 1.724 176.277 174.600 -0.080 0.000 0.988 9 S CA 1.854 59.977 58.200 -0.128 0.000 0.944 9 S CB -0.421 62.697 63.200 -0.137 0.000 0.762 9 S HN 0.730 nan 8.310 nan 0.000 0.526 10 H N 1.234 120.322 119.070 0.031 0.000 2.326 10 H HA 0.097 4.653 4.556 -0.000 0.000 0.301 10 H C 2.176 177.521 175.328 0.029 0.000 1.081 10 H CA 1.342 57.411 56.048 0.036 0.000 1.334 10 H CB -0.909 28.875 29.762 0.036 0.000 1.385 10 H HN 0.371 nan 8.280 nan 0.000 0.504 11 L N 0.950 122.255 121.223 0.135 0.000 2.013 11 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 11 L C 2.395 179.268 176.870 0.004 0.000 1.073 11 L CA 1.192 56.069 54.840 0.061 0.000 0.753 11 L CB -0.868 41.215 42.059 0.040 0.000 0.890 11 L HN -0.004 nan 8.230 nan 0.000 0.432 12 V N -0.036 119.863 119.914 -0.026 0.000 2.219 12 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 12 V C 2.573 178.605 176.094 -0.104 0.000 1.053 12 V CA 2.242 64.475 62.300 -0.112 0.000 1.009 12 V CB -0.953 30.824 31.823 -0.076 0.000 0.636 12 V HN 0.646 nan 8.190 nan 0.000 0.445 13 E N 0.256 120.508 120.200 0.086 0.000 2.065 13 E HA -0.337 4.013 4.350 -0.000 0.000 0.201 13 E C 2.226 178.935 176.600 0.181 0.000 1.016 13 E CA 1.973 58.508 56.400 0.225 0.000 0.818 13 E CB -0.282 29.545 29.700 0.212 0.000 0.749 13 E HN 0.550 nan 8.360 nan 0.000 0.453 14 A N 1.289 124.176 122.820 0.112 0.000 1.865 14 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 14 A C 2.346 179.965 177.584 0.059 0.000 1.191 14 A CA 1.748 53.839 52.037 0.090 0.000 0.623 14 A CB -0.935 18.113 19.000 0.081 0.000 0.826 14 A HN 0.353 nan 8.150 nan 0.000 0.444 15 L N -1.913 119.301 121.223 -0.014 0.000 2.051 15 L HA -0.308 4.032 4.340 -0.000 0.000 0.214 15 L C 2.614 179.448 176.870 -0.060 0.000 1.076 15 L CA 1.878 56.675 54.840 -0.072 0.000 0.758 15 L CB -1.014 40.960 42.059 -0.143 0.000 0.890 15 L HN 0.450 nan 8.230 nan 0.000 0.433 16 Y N -0.490 119.826 120.300 0.027 0.000 1.977 16 Y HA -0.356 4.194 4.550 0.000 0.000 0.264 16 Y C 2.424 178.338 175.900 0.023 0.000 1.167 16 Y CA 1.587 59.701 58.100 0.023 0.000 1.102 16 Y CB -1.176 37.298 38.460 0.024 0.000 0.948 16 Y HN 0.015 nan 8.280 nan 0.000 0.489 17 L N -0.335 121.028 121.223 0.232 0.000 1.976 17 L HA -0.199 4.141 4.340 -0.000 0.000 0.223 17 L C 1.102 178.029 176.870 0.095 0.000 1.081 17 L CA 1.422 56.342 54.840 0.133 0.000 0.784 17 L CB -1.146 40.983 42.059 0.117 0.000 0.896 17 L HN -0.018 nan 8.230 nan 0.000 0.438 18 V N 0.000 119.961 119.914 0.079 0.000 0.000 18 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 18 V CA 0.000 62.326 62.300 0.043 0.000 0.000 18 V CB 0.000 31.840 31.823 0.029 0.000 0.000 18 V HN 0.000 nan 8.190 nan 0.000 0.000