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_B 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 0.000 175.837 175.800 0.061 0.000 0.967 1 F CA 0.000 58.020 58.000 0.034 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 V N 1.825 121.918 119.914 0.299 0.000 2.407 2 V HA -0.271 3.850 4.120 0.003 0.000 0.248 2 V C 2.110 178.327 176.094 0.205 0.000 1.055 2 V CA 2.360 64.787 62.300 0.212 0.000 1.049 2 V CB -0.868 31.045 31.823 0.151 0.000 0.662 2 V HN 0.804 nan 8.190 nan 0.000 0.455 3 N N 0.780 119.584 118.700 0.173 0.000 2.104 3 N HA -0.281 4.460 4.740 0.003 0.000 0.190 3 N C 1.836 177.426 175.510 0.133 0.000 1.024 3 N CA 1.999 55.126 53.050 0.128 0.000 0.853 3 N CB -0.781 37.763 38.487 0.094 0.000 1.008 3 N HN 0.510 nan 8.380 nan 0.000 0.424 4 Q N 0.305 120.201 119.800 0.159 0.000 2.124 4 Q HA -0.208 4.133 4.340 0.003 0.000 0.202 4 Q C 1.828 177.920 176.000 0.154 0.000 0.977 4 Q CA 1.539 57.425 55.803 0.138 0.000 0.850 4 Q CB -0.517 28.297 28.738 0.126 0.000 0.901 4 Q HN 0.695 nan 8.270 nan 0.000 0.429 5 H N 0.364 119.483 119.070 0.082 0.000 2.353 5 H HA -0.036 4.521 4.556 0.001 0.000 0.300 5 H C 2.033 177.396 175.328 0.058 0.000 1.090 5 H CA 1.938 58.025 56.048 0.066 0.000 1.327 5 H CB -0.187 29.608 29.762 0.056 0.000 1.383 5 H HN 0.201 nan 8.280 nan 0.000 0.508 6 L N -1.132 120.110 121.223 0.031 0.000 2.072 6 L HA -0.137 4.205 4.340 0.003 0.000 0.205 6 L C 2.943 179.861 176.870 0.080 0.000 1.079 6 L CA 0.939 55.786 54.840 0.011 0.000 0.752 6 L CB -0.759 41.359 42.059 0.099 0.000 0.906 6 L HN 0.448 nan 8.230 nan 0.000 0.436 7 C N 0.919 120.266 119.300 0.079 0.000 2.413 7 C HA -0.148 4.314 4.460 0.003 0.000 0.276 7 C C 2.911 177.933 174.990 0.053 0.000 1.236 7 C CA 1.207 60.273 59.018 0.080 0.000 1.735 7 C CB -1.233 26.546 27.740 0.065 0.000 2.031 7 C HN 0.643 nan 8.230 nan 0.000 0.474 8 G N -0.790 108.019 108.800 0.014 0.000 2.422 8 G HA2 -0.215 3.746 3.960 0.003 0.000 0.218 8 G HA3 -0.215 3.746 3.960 0.003 0.000 0.218 8 G C 1.903 176.656 174.900 -0.245 0.000 1.146 8 G CA 1.228 46.304 45.100 -0.040 0.000 0.769 8 G HN 0.629 nan 8.290 nan 0.000 0.547 9 S N -0.116 115.419 115.700 -0.276 0.000 2.365 9 S HA -0.197 4.274 4.470 0.003 0.000 0.225 9 S C 2.173 176.566 174.600 -0.345 0.000 1.039 9 S CA 1.619 59.602 58.200 -0.361 0.000 1.033 9 S CB -0.489 62.462 63.200 -0.416 0.000 0.887 9 S HN 0.597 nan 8.310 nan 0.000 0.447 10 H N 0.570 119.551 119.070 -0.148 0.000 2.428 10 H HA 0.103 4.661 4.556 0.002 0.000 0.296 10 H C 2.226 177.482 175.328 -0.120 0.000 1.062 10 H CA 1.269 57.251 56.048 -0.111 0.000 1.350 10 H CB -0.296 29.421 29.762 -0.074 0.000 1.403 10 H HN 0.373 nan 8.280 nan 0.000 0.533 11 L N 0.133 121.344 121.223 -0.020 0.000 2.012 11 L HA -0.169 4.173 4.340 0.003 0.000 0.210 11 L C 2.656 179.406 176.870 -0.200 0.000 1.073 11 L CA 0.778 55.577 54.840 -0.067 0.000 0.748 11 L CB -0.401 41.663 42.059 0.008 0.000 0.891 11 L HN 0.057 nan 8.230 nan 0.000 0.431 12 V N -0.151 119.572 119.914 -0.318 0.000 2.407 12 V HA -0.308 3.814 4.120 0.003 0.000 0.248 12 V C 2.505 178.431 176.094 -0.280 0.000 1.055 12 V CA 1.981 64.043 62.300 -0.397 0.000 1.049 12 V CB -0.458 31.145 31.823 -0.366 0.000 0.662 12 V HN 0.526 nan 8.190 nan 0.000 0.455 13 E N 0.285 120.379 120.200 -0.176 0.000 2.058 13 E HA -0.259 4.093 4.350 0.003 0.000 0.194 13 E C 2.225 178.812 176.600 -0.023 0.000 0.997 13 E CA 1.632 57.986 56.400 -0.077 0.000 0.801 13 E CB -0.201 29.450 29.700 -0.081 0.000 0.746 13 E HN 0.564 nan 8.360 nan 0.000 0.450 14 A N 0.936 123.718 122.820 -0.062 0.000 1.930 14 A HA -0.099 4.223 4.320 0.003 0.000 0.217 14 A C 2.237 179.752 177.584 -0.116 0.000 1.175 14 A CA 0.908 52.913 52.037 -0.053 0.000 0.627 14 A CB -0.575 18.400 19.000 -0.042 0.000 0.815 14 A HN 0.298 nan 8.150 nan 0.000 0.443 15 L N -2.026 119.035 121.223 -0.270 0.000 2.046 15 L HA -0.218 4.123 4.340 0.003 0.000 0.208 15 L C 2.575 179.251 176.870 -0.324 0.000 1.077 15 L CA 1.869 56.440 54.840 -0.449 0.000 0.747 15 L CB -0.677 40.763 42.059 -1.031 0.000 0.896 15 L HN 0.590 nan 8.230 nan 0.000 0.432 16 Y N 0.402 120.484 120.300 -0.364 0.000 2.165 16 Y HA -0.320 4.232 4.550 0.004 0.000 0.286 16 Y C 2.343 178.271 175.900 0.046 0.000 1.155 16 Y CA 1.791 59.921 58.100 0.049 0.000 1.164 16 Y CB -0.183 38.335 38.460 0.096 0.000 0.978 16 Y HN 0.055 nan 8.280 nan 0.000 0.513 17 L N -0.678 120.545 121.223 0.000 0.000 2.005 17 L HA -0.112 4.230 4.340 0.003 0.000 0.207 17 L C 2.488 179.305 176.870 -0.088 0.000 1.072 17 L CA 1.881 56.688 54.840 -0.056 0.000 0.744 17 L CB -1.222 40.851 42.059 0.023 0.000 0.895 17 L HN 0.207 nan 8.230 nan 0.000 0.433 18 V N -1.279 118.600 119.914 -0.059 0.000 2.667 18 V HA -0.246 3.875 4.120 0.003 0.000 0.252 18 V C 2.297 178.372 176.094 -0.032 0.000 1.065 18 V CA 1.802 64.077 62.300 -0.041 0.000 1.083 18 V CB -0.051 31.754 31.823 -0.030 0.000 0.692 18 V HN 0.720 nan 8.190 nan 0.000 0.468 19 C N 0.103 119.390 119.300 -0.022 0.000 2.485 19 C HA 0.449 4.910 4.460 0.003 0.000 0.277 19 C C 1.888 176.874 174.990 -0.006 0.000 1.376 19 C CA 0.208 59.247 59.018 0.035 0.000 1.759 19 C CB -1.261 26.580 27.740 0.170 0.000 1.970 19 C HN 0.864 nan 8.230 nan 0.000 0.509 20 G N 1.039 109.781 108.800 -0.096 0.000 2.574 20 G HA2 -0.327 3.635 3.960 0.003 0.000 0.286 20 G HA3 -0.327 3.635 3.960 0.003 0.000 0.286 20 G C 0.569 175.416 174.900 -0.088 0.000 1.212 20 G CA 0.636 45.657 45.100 -0.131 0.000 0.979 20 G HN 0.478 nan 8.290 nan 0.000 0.557 21 E N 0.680 120.849 120.200 -0.051 0.000 2.338 21 E HA -0.033 4.318 4.350 0.003 0.000 0.197 21 E C 2.700 179.297 176.600 -0.005 0.000 1.007 21 E CA 0.705 57.089 56.400 -0.026 0.000 0.849 21 E CB -0.043 29.646 29.700 -0.018 0.000 0.774 21 E HN 0.480 nan 8.360 nan 0.000 0.506 22 R N 0.457 120.962 120.500 0.009 0.000 2.096 22 R HA -0.053 4.289 4.340 0.003 0.000 0.235 22 R C 1.296 177.620 176.300 0.041 0.000 1.127 22 R CA 0.670 56.787 56.100 0.028 0.000 0.968 22 R CB -0.389 29.938 30.300 0.046 0.000 0.861 22 R HN 0.184 nan 8.270 nan 0.000 0.440 23 G N 0.307 109.149 108.800 0.070 0.000 2.752 23 G HA2 -0.268 3.694 3.960 0.003 0.000 0.234 23 G HA3 -0.268 3.694 3.960 0.003 0.000 0.234 23 G C -0.257 174.772 174.900 0.214 0.000 1.367 23 G CA 0.048 45.199 45.100 0.085 0.000 0.879 23 G HN 0.387 nan 8.290 nan 0.000 0.563 24 F N -3.710 116.309 119.950 0.116 0.000 2.741 24 F HA 0.789 5.317 4.527 0.002 0.000 0.313 24 F C -1.230 174.726 175.800 0.260 0.000 1.153 24 F CA -1.929 56.169 58.000 0.163 0.000 0.931 24 F CB 1.330 40.424 39.000 0.158 0.000 1.335 24 F HN 0.864 nan 8.300 nan 0.000 0.460 25 F N 2.894 123.020 119.950 0.294 0.000 2.427 25 F HA 0.503 5.031 4.527 0.002 0.000 0.348 25 F C -1.671 174.357 175.800 0.379 0.000 1.125 25 F CA -2.290 55.831 58.000 0.202 0.000 0.989 25 F CB 0.971 40.029 39.000 0.097 0.000 1.165 25 F HN 0.567 nan 8.300 nan 0.000 0.442 26 Y N 5.348 125.899 120.300 0.419 0.000 2.335 26 Y HA 0.492 5.043 4.550 0.003 0.000 0.339 26 Y C -0.320 175.460 175.900 -0.200 0.000 0.987 26 Y CA -0.473 57.705 58.100 0.129 0.000 1.140 26 Y CB 0.983 39.624 38.460 0.302 0.000 1.173 26 Y HN 0.664 nan 8.280 nan 0.000 0.486 27 T N 5.961 119.893 114.554 -1.037 0.000 2.840 27 T HA 0.662 5.014 4.350 0.003 0.000 0.287 27 T C -2.514 171.652 174.700 -0.891 0.000 0.991 27 T CA -1.709 59.874 62.100 -0.861 0.000 0.964 27 T CB 1.246 69.623 68.868 -0.817 0.000 0.954 27 T HN 0.433 nan 8.240 nan 0.000 0.438 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.890 63.100 -0.349 0.000 0.800 28 P CB 0.000 31.657 31.700 -0.073 0.000 0.726