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_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVC 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 0.000 175.790 175.800 -0.016 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 1 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 2 V N 2.048 121.384 119.914 -0.964 0.000 2.864 2 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 2 V C -1.017 174.519 176.094 -0.930 0.000 1.073 2 V CA -0.528 61.355 62.300 -0.694 0.000 0.956 2 V CB 1.919 33.537 31.823 -0.341 0.000 1.023 2 V HN 0.721 nan 8.190 nan 0.000 0.435 3 N N 0.918 119.316 118.700 -0.503 0.000 2.761 3 N HA 0.698 5.438 4.740 -0.000 0.000 0.283 3 N C -1.052 174.316 175.510 -0.237 0.000 1.377 3 N CA -0.509 52.340 53.050 -0.335 0.000 0.791 3 N CB 2.552 40.953 38.487 -0.143 0.000 1.540 3 N HN 1.055 nan 8.380 nan 0.000 0.539 4 Q N -1.157 118.523 119.800 -0.200 0.000 2.615 4 Q HA 0.477 4.817 4.340 -0.000 0.000 0.298 4 Q C -1.225 174.631 176.000 -0.240 0.000 1.023 4 Q CA -0.788 54.870 55.803 -0.242 0.000 0.768 4 Q CB 1.151 29.808 28.738 -0.136 0.000 1.500 4 Q HN 0.528 nan 8.270 nan 0.000 0.441 5 H N 0.284 119.349 119.070 -0.008 0.000 3.026 5 H HA 0.231 4.787 4.556 -0.000 0.000 0.289 5 H C -0.798 174.548 175.328 0.029 0.000 1.022 5 H CA 0.183 56.239 56.048 0.013 0.000 1.477 5 H CB 0.198 29.967 29.762 0.012 0.000 1.510 5 H HN 0.256 nan 8.280 nan 0.000 0.535 6 L N 4.933 126.237 121.223 0.136 0.000 2.297 6 L HA 0.292 4.632 4.340 -0.000 0.000 0.277 6 L C -0.655 176.301 176.870 0.142 0.000 1.040 6 L CA -0.426 54.495 54.840 0.134 0.000 0.867 6 L CB 0.327 42.446 42.059 0.100 0.000 1.244 6 L HN 0.680 nan 8.230 nan 0.000 0.433 7 C N 2.525 121.935 119.300 0.183 0.000 2.351 7 C HA 0.812 5.272 4.460 -0.000 0.000 0.326 7 C C 1.358 176.388 174.990 0.067 0.000 1.272 7 C CA -0.060 59.032 59.018 0.125 0.000 1.650 7 C CB 0.401 28.216 27.740 0.125 0.000 2.257 7 C HN 1.093 nan 8.230 nan 0.000 0.505 8 G N 3.595 112.402 108.800 0.013 0.000 2.602 8 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.310 8 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.310 8 G C 1.492 176.344 174.900 -0.079 0.000 1.183 8 G CA 1.416 46.491 45.100 -0.043 0.000 0.979 8 G HN 1.436 nan 8.290 nan 0.000 0.545 9 S N -0.196 115.392 115.700 -0.186 0.000 2.380 9 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 9 S C 1.901 176.422 174.600 -0.132 0.000 1.043 9 S CA 2.521 60.601 58.200 -0.199 0.000 1.038 9 S CB -0.794 62.230 63.200 -0.293 0.000 0.872 9 S HN 0.809 nan 8.310 nan 0.000 0.456 10 H N 0.943 120.041 119.070 0.048 0.000 2.423 10 H HA 0.126 4.682 4.556 -0.000 0.000 0.297 10 H C 2.203 177.563 175.328 0.052 0.000 1.075 10 H CA 1.288 57.367 56.048 0.051 0.000 1.342 10 H CB -0.695 29.094 29.762 0.044 0.000 1.395 10 H HN 0.404 nan 8.280 nan 0.000 0.530 11 L N 0.780 122.084 121.223 0.135 0.000 2.027 11 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 11 L C 2.340 179.240 176.870 0.050 0.000 1.074 11 L CA 1.011 55.901 54.840 0.083 0.000 0.745 11 L CB -0.675 41.417 42.059 0.056 0.000 0.898 11 L HN -0.046 nan 8.230 nan 0.000 0.433 12 V N -0.078 119.858 119.914 0.035 0.000 2.233 12 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 12 V C 2.583 178.738 176.094 0.101 0.000 1.050 12 V CA 2.212 64.522 62.300 0.016 0.000 1.010 12 V CB -0.897 30.947 31.823 0.035 0.000 0.637 12 V HN 0.589 nan 8.190 nan 0.000 0.444 13 E N 0.204 120.521 120.200 0.196 0.000 2.049 13 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 13 E C 2.256 178.987 176.600 0.218 0.000 1.007 13 E CA 1.735 58.294 56.400 0.265 0.000 0.809 13 E CB -0.249 29.570 29.700 0.198 0.000 0.749 13 E HN 0.560 nan 8.360 nan 0.000 0.450 14 A N 0.885 123.794 122.820 0.149 0.000 1.933 14 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 14 A C 2.224 179.861 177.584 0.088 0.000 1.175 14 A CA 1.113 53.219 52.037 0.115 0.000 0.628 14 A CB -0.578 18.483 19.000 0.101 0.000 0.814 14 A HN 0.295 nan 8.150 nan 0.000 0.444 15 L N -2.197 119.048 121.223 0.037 0.000 2.141 15 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 15 L C 2.474 179.293 176.870 -0.085 0.000 1.094 15 L CA 1.080 55.894 54.840 -0.044 0.000 0.763 15 L CB -0.640 41.356 42.059 -0.105 0.000 0.908 15 L HN 0.469 nan 8.230 nan 0.000 0.437 16 Y N -0.571 119.744 120.300 0.026 0.000 2.128 16 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 16 Y C 2.429 178.342 175.900 0.023 0.000 1.154 16 Y CA 1.334 59.447 58.100 0.022 0.000 1.149 16 Y CB -0.354 38.119 38.460 0.021 0.000 0.976 16 Y HN 0.073 nan 8.280 nan 0.000 0.505 17 L N -0.345 121.000 121.223 0.203 0.000 2.012 17 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 17 L C 2.118 179.040 176.870 0.087 0.000 1.073 17 L CA 1.580 56.496 54.840 0.127 0.000 0.748 17 L CB -0.941 41.186 42.059 0.113 0.000 0.891 17 L HN 0.074 nan 8.230 nan 0.000 0.431 18 V N -1.013 118.943 119.914 0.069 0.000 2.515 18 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 18 V C 1.273 177.379 176.094 0.021 0.000 1.058 18 V CA 0.989 63.313 62.300 0.039 0.000 1.064 18 V CB -0.872 30.970 31.823 0.031 0.000 0.675 18 V HN 0.584 nan 8.190 nan 0.000 0.461 19 C N 0.000 119.311 119.300 0.019 0.000 2.653 19 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 19 C CA 0.000 59.027 59.018 0.014 0.000 1.963 19 C CB 0.000 27.732 27.740 -0.014 0.000 2.134 19 C HN 0.000 nan 8.230 nan 0.000 0.568