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_F 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 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.015 58.000 0.026 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 2.858 122.247 119.914 -0.874 0.000 3.219 2 V HA 0.150 3.822 4.120 -0.746 0.000 0.377 2 V C 1.362 177.130 176.094 -0.542 0.000 1.275 2 V CA 0.445 62.411 62.300 -0.557 0.000 1.366 2 V CB -1.058 30.534 31.823 -0.385 0.000 1.282 2 V HN 0.772 nan 8.190 nan 0.000 0.487 3 N N 1.389 119.834 118.700 -0.424 0.000 2.104 3 N HA -0.289 4.003 4.740 -0.746 0.000 0.190 3 N C 1.570 177.078 175.510 -0.003 0.000 1.024 3 N CA 2.001 55.008 53.050 -0.071 0.000 0.853 3 N CB -0.217 38.412 38.487 0.237 0.000 1.008 3 N HN 0.694 nan 8.380 nan 0.000 0.424 4 Q N -0.413 119.397 119.800 0.018 0.000 2.119 4 Q HA -0.145 3.747 4.340 -0.746 0.000 0.201 4 Q C 1.983 178.023 176.000 0.068 0.000 0.972 4 Q CA 1.316 57.152 55.803 0.055 0.000 0.847 4 Q CB -0.255 28.522 28.738 0.065 0.000 0.903 4 Q HN 0.587 nan 8.270 nan 0.000 0.433 5 H N 0.710 119.755 119.070 -0.041 0.000 2.353 5 H HA -0.069 4.038 4.556 -0.749 0.000 0.300 5 H C 1.735 177.047 175.328 -0.027 0.000 1.090 5 H CA 1.460 57.487 56.048 -0.035 0.000 1.327 5 H CB -0.037 29.679 29.762 -0.077 0.000 1.383 5 H HN 0.113 nan 8.280 nan 0.000 0.508 6 L N -1.179 120.000 121.223 -0.073 0.000 2.072 6 L HA -0.168 3.724 4.340 -0.746 0.000 0.205 6 L C 2.930 179.835 176.870 0.059 0.000 1.079 6 L CA 0.999 55.816 54.840 -0.038 0.000 0.752 6 L CB -0.788 41.288 42.059 0.028 0.000 0.906 6 L HN 0.444 nan 8.230 nan 0.000 0.436 7 C N 0.868 120.195 119.300 0.046 0.000 2.398 7 C HA -0.173 3.839 4.460 -0.746 0.000 0.276 7 C C 2.948 177.966 174.990 0.047 0.000 1.222 7 C CA 1.220 60.276 59.018 0.063 0.000 1.746 7 C CB -1.268 26.505 27.740 0.055 0.000 2.039 7 C HN 0.668 nan 8.230 nan 0.000 0.470 8 G N -0.839 107.964 108.800 0.005 0.000 2.469 8 G HA2 -0.287 3.225 3.960 -0.746 0.000 0.219 8 G HA3 -0.287 3.225 3.960 -0.746 0.000 0.219 8 G C 1.928 176.701 174.900 -0.211 0.000 1.150 8 G CA 1.338 46.422 45.100 -0.027 0.000 0.763 8 G HN 0.620 nan 8.290 nan 0.000 0.561 9 S N -0.364 115.182 115.700 -0.258 0.000 2.359 9 S HA -0.172 3.850 4.470 -0.746 0.000 0.224 9 S C 2.162 176.583 174.600 -0.298 0.000 1.035 9 S CA 1.568 59.572 58.200 -0.328 0.000 1.018 9 S CB -0.471 62.507 63.200 -0.370 0.000 0.876 9 S HN 0.605 nan 8.310 nan 0.000 0.448 10 H N 0.503 119.485 119.070 -0.147 0.000 2.395 10 H HA 0.089 4.196 4.556 -0.748 0.000 0.299 10 H C 2.223 177.480 175.328 -0.118 0.000 1.070 10 H CA 1.329 57.313 56.048 -0.107 0.000 1.356 10 H CB -0.264 29.459 29.762 -0.066 0.000 1.401 10 H HN 0.365 nan 8.280 nan 0.000 0.524 11 L N 0.148 121.363 121.223 -0.013 0.000 2.017 11 L HA -0.168 3.724 4.340 -0.746 0.000 0.208 11 L C 2.687 179.432 176.870 -0.209 0.000 1.073 11 L CA 0.745 55.547 54.840 -0.063 0.000 0.745 11 L CB -0.410 41.663 42.059 0.024 0.000 0.894 11 L HN 0.052 nan 8.230 nan 0.000 0.432 12 V N -0.008 119.706 119.914 -0.333 0.000 2.332 12 V HA -0.328 3.344 4.120 -0.746 0.000 0.248 12 V C 2.495 178.410 176.094 -0.298 0.000 1.055 12 V CA 2.162 64.213 62.300 -0.415 0.000 1.038 12 V CB -0.455 31.117 31.823 -0.418 0.000 0.651 12 V HN 0.533 nan 8.190 nan 0.000 0.450 13 E N 0.068 120.152 120.200 -0.192 0.000 2.106 13 E HA -0.201 3.701 4.350 -0.746 0.000 0.192 13 E C 2.202 178.773 176.600 -0.048 0.000 0.984 13 E CA 1.288 57.634 56.400 -0.090 0.000 0.806 13 E CB -0.214 29.426 29.700 -0.099 0.000 0.750 13 E HN 0.571 nan 8.360 nan 0.000 0.458 14 A N 0.975 123.740 122.820 -0.091 0.000 1.930 14 A HA -0.109 3.763 4.320 -0.746 0.000 0.217 14 A C 2.185 179.682 177.584 -0.145 0.000 1.175 14 A CA 0.947 52.939 52.037 -0.075 0.000 0.627 14 A CB -0.568 18.402 19.000 -0.050 0.000 0.815 14 A HN 0.305 nan 8.150 nan 0.000 0.443 15 L N -2.090 118.946 121.223 -0.311 0.000 2.046 15 L HA -0.200 3.693 4.340 -0.746 0.000 0.208 15 L C 2.574 179.193 176.870 -0.419 0.000 1.077 15 L CA 1.763 56.298 54.840 -0.508 0.000 0.747 15 L CB -0.706 40.731 42.059 -1.036 0.000 0.896 15 L HN 0.578 nan 8.230 nan 0.000 0.432 16 Y N 0.826 120.858 120.300 -0.447 0.000 2.151 16 Y HA -0.289 3.810 4.550 -0.752 0.000 0.284 16 Y C 2.280 178.187 175.900 0.012 0.000 1.166 16 Y CA 1.709 59.811 58.100 0.003 0.000 1.163 16 Y CB -0.176 38.326 38.460 0.070 0.000 0.974 16 Y HN 0.023 nan 8.280 nan 0.000 0.511 17 L N -1.715 119.454 121.223 -0.090 0.000 2.095 17 L HA -0.134 3.758 4.340 -0.746 0.000 0.204 17 L C 2.284 179.082 176.870 -0.120 0.000 1.080 17 L CA 0.750 55.516 54.840 -0.124 0.000 0.759 17 L CB -0.575 41.477 42.059 -0.011 0.000 0.914 17 L HN 0.058 nan 8.230 nan 0.000 0.439 18 V N -1.047 118.812 119.914 -0.091 0.000 2.379 18 V HA -0.255 3.417 4.120 -0.746 0.000 0.245 18 V C 2.358 178.420 176.094 -0.053 0.000 1.044 18 V CA 1.594 63.857 62.300 -0.062 0.000 1.036 18 V CB -0.370 31.422 31.823 -0.050 0.000 0.664 18 V HN 0.542 nan 8.190 nan 0.000 0.453 19 C N -0.166 119.107 119.300 -0.046 0.000 2.481 19 C HA 0.399 4.412 4.460 -0.746 0.000 0.275 19 C C 2.020 176.999 174.990 -0.018 0.000 1.419 19 C CA -0.044 58.983 59.018 0.014 0.000 1.773 19 C CB -1.435 26.384 27.740 0.132 0.000 1.862 19 C HN 0.804 nan 8.230 nan 0.000 0.530 20 G N 1.141 109.876 108.800 -0.109 0.000 2.614 20 G HA2 -0.364 3.148 3.960 -0.746 0.000 0.303 20 G HA3 -0.364 3.148 3.960 -0.746 0.000 0.303 20 G C 0.701 175.551 174.900 -0.085 0.000 1.270 20 G CA 0.788 45.805 45.100 -0.138 0.000 0.988 20 G HN 0.478 nan 8.290 nan 0.000 0.551 21 E N 0.611 120.782 120.200 -0.047 0.000 2.265 21 E HA -0.093 3.809 4.350 -0.746 0.000 0.196 21 E C 2.774 179.378 176.600 0.007 0.000 0.996 21 E CA 0.908 57.298 56.400 -0.017 0.000 0.832 21 E CB -0.086 29.607 29.700 -0.010 0.000 0.756 21 E HN 0.495 nan 8.360 nan 0.000 0.491 22 R N 0.136 120.647 120.500 0.018 0.000 2.120 22 R HA -0.027 3.865 4.340 -0.746 0.000 0.234 22 R C 1.310 177.649 176.300 0.064 0.000 1.123 22 R CA 0.577 56.702 56.100 0.042 0.000 0.975 22 R CB -0.330 30.001 30.300 0.052 0.000 0.866 22 R HN 0.170 nan 8.270 nan 0.000 0.446 23 G N 0.568 109.424 108.800 0.093 0.000 2.698 23 G HA2 -0.250 3.262 3.960 -0.746 0.000 0.233 23 G HA3 -0.250 3.262 3.960 -0.746 0.000 0.233 23 G C -0.311 174.744 174.900 0.260 0.000 1.352 23 G CA -0.039 45.135 45.100 0.123 0.000 0.879 23 G HN 0.381 nan 8.290 nan 0.000 0.567 24 F N -3.644 116.358 119.950 0.087 0.000 2.741 24 F HA 0.793 4.860 4.527 -0.767 0.000 0.313 24 F C -1.141 174.762 175.800 0.171 0.000 1.153 24 F CA -1.974 56.102 58.000 0.127 0.000 0.931 24 F CB 1.290 40.360 39.000 0.118 0.000 1.335 24 F HN 0.781 nan 8.300 nan 0.000 0.460 25 F N 2.199 122.312 119.950 0.273 0.000 2.493 25 F HA 0.547 5.067 4.527 -0.011 0.000 0.329 25 F C -1.567 174.457 175.800 0.373 0.000 1.126 25 F CA -1.057 57.053 58.000 0.183 0.000 0.937 25 F CB 1.296 40.349 39.000 0.088 0.000 1.146 25 F HN 0.612 nan 8.300 nan 0.000 0.442 26 Y N 6.034 126.423 120.300 0.148 0.000 2.434 26 Y HA 0.293 4.418 4.550 -0.708 0.000 0.341 26 Y C 0.370 176.418 175.900 0.247 0.000 0.965 26 Y CA -0.955 57.289 58.100 0.241 0.000 1.205 26 Y CB 0.466 39.046 38.460 0.200 0.000 1.121 26 Y HN 0.697 nan 8.280 nan 0.000 0.507 27 T N 5.297 119.930 114.554 0.132 0.000 2.856 27 T HA 0.345 4.247 4.350 -0.746 0.000 0.306 27 T C -2.113 172.590 174.700 0.005 0.000 1.062 27 T CA -1.387 60.866 62.100 0.255 0.000 1.083 27 T CB 0.518 69.431 68.868 0.075 0.000 0.984 27 T HN 0.504 nan 8.240 nan 0.000 0.542 28 P HA 0.541 nan 4.420 nan 0.000 0.271 28 P C -0.011 177.280 177.300 -0.016 0.000 1.244 28 P CA 0.067 63.194 63.100 0.045 0.000 0.793 28 P CB -0.195 31.551 31.700 0.076 0.000 0.984 29 K N 0.000 120.401 120.400 0.001 0.000 0.000 29 K HA 0.000 3.872 4.320 -0.746 0.000 0.000 29 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 29 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000