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 2oly_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.842 175.800 0.070 0.000 0.967 1 F CA 0.000 58.027 58.000 0.046 0.000 1.383 1 F CB 0.000 39.023 39.000 0.038 0.000 1.145 2 V N 0.718 120.801 119.914 0.283 0.000 2.407 2 V HA -0.249 3.878 4.120 0.012 0.000 0.248 2 V C 1.885 178.112 176.094 0.221 0.000 1.055 2 V CA 2.321 64.751 62.300 0.217 0.000 1.049 2 V CB -0.683 31.232 31.823 0.153 0.000 0.662 2 V HN 0.696 nan 8.190 nan 0.000 0.455 3 N N 0.420 119.245 118.700 0.207 0.000 2.037 3 N HA -0.252 4.495 4.740 0.012 0.000 0.196 3 N C 1.925 177.532 175.510 0.162 0.000 1.034 3 N CA 1.831 54.975 53.050 0.157 0.000 0.861 3 N CB -0.417 38.155 38.487 0.142 0.000 1.039 3 N HN 0.518 nan 8.380 nan 0.000 0.427 4 Q N -0.888 119.031 119.800 0.198 0.000 2.167 4 Q HA -0.079 4.268 4.340 0.012 0.000 0.202 4 Q C 1.870 177.975 176.000 0.175 0.000 0.970 4 Q CA 1.118 57.021 55.803 0.166 0.000 0.855 4 Q CB -0.384 28.445 28.738 0.152 0.000 0.911 4 Q HN 0.583 nan 8.270 nan 0.000 0.438 5 H N 0.052 119.183 119.070 0.102 0.000 2.321 5 H HA -0.056 4.507 4.556 0.011 0.000 0.300 5 H C 1.481 176.859 175.328 0.083 0.000 1.087 5 H CA 1.644 57.743 56.048 0.087 0.000 1.319 5 H CB -0.091 29.714 29.762 0.072 0.000 1.379 5 H HN 0.183 nan 8.280 nan 0.000 0.501 6 L N -0.994 120.252 121.223 0.039 0.000 2.056 6 L HA -0.165 4.182 4.340 0.012 0.000 0.207 6 L C 2.976 179.907 176.870 0.103 0.000 1.078 6 L CA 1.044 55.896 54.840 0.020 0.000 0.749 6 L CB -0.792 41.332 42.059 0.108 0.000 0.901 6 L HN 0.464 nan 8.230 nan 0.000 0.433 7 C N 0.874 120.232 119.300 0.096 0.000 2.413 7 C HA -0.129 4.338 4.460 0.012 0.000 0.276 7 C C 2.929 177.967 174.990 0.080 0.000 1.248 7 C CA 1.051 60.127 59.018 0.096 0.000 1.742 7 C CB -1.271 26.512 27.740 0.073 0.000 2.017 7 C HN 0.647 nan 8.230 nan 0.000 0.481 8 G N -0.620 108.204 108.800 0.040 0.000 2.440 8 G HA2 -0.268 3.700 3.960 0.012 0.000 0.218 8 G HA3 -0.268 3.700 3.960 0.012 0.000 0.218 8 G C 1.927 176.726 174.900 -0.169 0.000 1.154 8 G CA 1.302 46.399 45.100 -0.004 0.000 0.767 8 G HN 0.622 nan 8.290 nan 0.000 0.552 9 S N -0.210 115.364 115.700 -0.211 0.000 2.359 9 S HA -0.185 4.292 4.470 0.012 0.000 0.224 9 S C 2.170 176.603 174.600 -0.278 0.000 1.035 9 S CA 1.613 59.637 58.200 -0.292 0.000 1.018 9 S CB -0.510 62.484 63.200 -0.343 0.000 0.876 9 S HN 0.608 nan 8.310 nan 0.000 0.448 10 H N 0.551 119.547 119.070 -0.124 0.000 2.389 10 H HA 0.058 4.622 4.556 0.012 0.000 0.299 10 H C 2.240 177.507 175.328 -0.102 0.000 1.081 10 H CA 1.395 57.388 56.048 -0.091 0.000 1.345 10 H CB -0.300 29.425 29.762 -0.061 0.000 1.393 10 H HN 0.369 nan 8.280 nan 0.000 0.520 11 L N 0.857 122.081 121.223 0.003 0.000 2.017 11 L HA -0.166 4.181 4.340 0.012 0.000 0.208 11 L C 2.887 179.659 176.870 -0.162 0.000 1.073 11 L CA 1.183 55.996 54.840 -0.046 0.000 0.745 11 L CB -0.410 41.664 42.059 0.026 0.000 0.894 11 L HN 0.166 nan 8.230 nan 0.000 0.432 12 V N -2.360 117.397 119.914 -0.261 0.000 2.407 12 V HA -0.281 3.847 4.120 0.012 0.000 0.248 12 V C 2.240 178.219 176.094 -0.192 0.000 1.055 12 V CA 2.106 64.231 62.300 -0.292 0.000 1.049 12 V CB -0.785 30.858 31.823 -0.301 0.000 0.662 12 V HN 0.614 nan 8.190 nan 0.000 0.455 13 E N 1.336 121.459 120.200 -0.129 0.000 2.072 13 E HA -0.167 4.190 4.350 0.012 0.000 0.191 13 E C 2.194 178.785 176.600 -0.015 0.000 0.985 13 E CA 1.449 57.826 56.400 -0.037 0.000 0.801 13 E CB -0.339 29.324 29.700 -0.063 0.000 0.750 13 E HN 0.681 nan 8.360 nan 0.000 0.452 14 A N 1.422 124.201 122.820 -0.069 0.000 1.902 14 A HA -0.136 4.191 4.320 0.012 0.000 0.217 14 A C 2.274 179.758 177.584 -0.168 0.000 1.181 14 A CA 1.187 53.175 52.037 -0.081 0.000 0.623 14 A CB -0.667 18.294 19.000 -0.065 0.000 0.818 14 A HN 0.327 nan 8.150 nan 0.000 0.443 15 L N -2.161 118.868 121.223 -0.325 0.000 2.056 15 L HA -0.185 4.162 4.340 0.012 0.000 0.207 15 L C 2.575 179.139 176.870 -0.509 0.000 1.078 15 L CA 1.666 56.163 54.840 -0.572 0.000 0.749 15 L CB -0.663 40.733 42.059 -1.104 0.000 0.901 15 L HN 0.582 nan 8.230 nan 0.000 0.433 16 Y N 0.687 120.703 120.300 -0.475 0.000 2.114 16 Y HA -0.335 4.214 4.550 -0.000 0.000 0.282 16 Y C 2.356 178.235 175.900 -0.034 0.000 1.165 16 Y CA 1.897 59.966 58.100 -0.052 0.000 1.148 16 Y CB -0.318 38.175 38.460 0.055 0.000 0.972 16 Y HN 0.057 nan 8.280 nan 0.000 0.504 17 L N -0.643 120.499 121.223 -0.134 0.000 2.005 17 L HA -0.132 4.215 4.340 0.012 0.000 0.207 17 L C 2.339 179.108 176.870 -0.169 0.000 1.072 17 L CA 1.829 56.564 54.840 -0.175 0.000 0.744 17 L CB -1.119 40.905 42.059 -0.060 0.000 0.895 17 L HN 0.138 nan 8.230 nan 0.000 0.433 18 V N -1.170 118.660 119.914 -0.139 0.000 2.358 18 V HA -0.305 3.822 4.120 0.012 0.000 0.246 18 V C 2.514 178.548 176.094 -0.102 0.000 1.047 18 V CA 1.846 64.079 62.300 -0.111 0.000 1.035 18 V CB -0.588 31.171 31.823 -0.107 0.000 0.658 18 V HN 0.642 nan 8.190 nan 0.000 0.452 19 C N -0.449 118.786 119.300 -0.108 0.000 2.485 19 C HA 0.351 4.818 4.460 0.012 0.000 0.277 19 C C 2.182 177.150 174.990 -0.037 0.000 1.376 19 C CA -0.012 58.985 59.018 -0.036 0.000 1.759 19 C CB -1.270 26.503 27.740 0.055 0.000 1.970 19 C HN 0.788 nan 8.230 nan 0.000 0.509 20 G N 1.349 110.077 108.800 -0.120 0.000 2.685 20 G HA2 -0.387 3.580 3.960 0.012 0.000 0.329 20 G HA3 -0.387 3.580 3.960 0.012 0.000 0.329 20 G C 0.803 175.661 174.900 -0.069 0.000 1.271 20 G CA 0.985 45.992 45.100 -0.156 0.000 1.003 20 G HN 0.524 nan 8.290 nan 0.000 0.549 21 E N 0.739 120.916 120.200 -0.039 0.000 2.265 21 E HA -0.088 4.269 4.350 0.012 0.000 0.196 21 E C 2.754 179.368 176.600 0.023 0.000 0.996 21 E CA 0.932 57.329 56.400 -0.005 0.000 0.832 21 E CB -0.078 29.619 29.700 -0.006 0.000 0.756 21 E HN 0.525 nan 8.360 nan 0.000 0.491 22 R N 0.268 120.788 120.500 0.033 0.000 2.115 22 R HA 0.003 4.350 4.340 0.012 0.000 0.230 22 R C 1.264 177.617 176.300 0.087 0.000 1.111 22 R CA 0.535 56.669 56.100 0.055 0.000 0.976 22 R CB -0.200 30.133 30.300 0.055 0.000 0.870 22 R HN 0.159 nan 8.270 nan 0.000 0.445 23 G N 0.749 109.627 108.800 0.130 0.000 2.698 23 G HA2 -0.242 3.726 3.960 0.012 0.000 0.233 23 G HA3 -0.242 3.726 3.960 0.012 0.000 0.233 23 G C -0.398 174.678 174.900 0.294 0.000 1.352 23 G CA -0.069 45.135 45.100 0.174 0.000 0.879 23 G HN 0.382 nan 8.290 nan 0.000 0.567 24 F N -2.948 117.030 119.950 0.046 0.000 2.725 24 F HA 0.645 5.208 4.527 0.060 0.000 0.309 24 F C -0.515 175.325 175.800 0.067 0.000 1.132 24 F CA -1.803 56.189 58.000 -0.015 0.000 0.957 24 F CB 0.389 39.335 39.000 -0.090 0.000 1.286 24 F HN 1.236 nan 8.300 nan 0.000 0.440 25 F N 1.481 121.535 119.950 0.172 0.000 2.394 25 F HA 0.664 5.175 4.527 -0.026 0.000 0.340 25 F C -1.311 174.694 175.800 0.342 0.000 1.105 25 F CA -1.285 56.784 58.000 0.115 0.000 1.124 25 F CB 0.900 39.942 39.000 0.070 0.000 1.145 25 F HN 0.652 nan 8.300 nan 0.000 0.505 26 Y N 3.888 124.362 120.300 0.290 0.000 2.417 26 Y HA 0.440 4.990 4.550 0.001 0.000 0.336 26 Y C -0.380 175.696 175.900 0.294 0.000 0.961 26 Y CA -0.911 57.361 58.100 0.286 0.000 1.215 26 Y CB 1.073 39.706 38.460 0.289 0.000 1.120 26 Y HN 0.838 nan 8.280 nan 0.000 0.499 27 T N 6.218 120.732 114.554 -0.066 0.000 3.060 27 T HA 0.493 4.850 4.350 0.012 0.000 0.367 27 T C -2.198 172.327 174.700 -0.292 0.000 1.229 27 T CA -1.437 60.621 62.100 -0.069 0.000 1.104 27 T CB 0.539 69.471 68.868 0.106 0.000 1.083 27 T HN 0.491 nan 8.240 nan 0.000 0.524 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 28 P CB 0.000 31.638 31.700 -0.103 0.000 0.726