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 2omi_1_H 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 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.842 175.800 0.070 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 0.718 120.817 119.914 0.309 0.000 2.392 2 V HA -0.246 3.875 4.120 0.002 0.000 0.249 2 V C 1.621 177.842 176.094 0.212 0.000 1.059 2 V CA 2.681 65.103 62.300 0.204 0.000 1.051 2 V CB -0.831 31.066 31.823 0.123 0.000 0.658 2 V HN 0.582 8.772 8.190 -0.000 0.000 0.455 3 N N -0.394 118.425 118.700 0.198 0.000 2.270 3 N HA -0.130 4.611 4.740 0.002 0.000 0.181 3 N C 1.858 177.455 175.510 0.145 0.000 1.016 3 N CA 0.842 53.982 53.050 0.149 0.000 0.870 3 N CB -0.179 38.382 38.487 0.123 0.000 0.979 3 N HN 0.460 8.840 8.380 -0.000 0.000 0.431 4 Q N -1.156 118.743 119.800 0.164 0.000 2.172 4 Q HA -0.040 4.301 4.340 0.002 0.000 0.200 4 Q C 1.622 177.696 176.000 0.123 0.000 0.964 4 Q CA 1.019 56.895 55.803 0.121 0.000 0.855 4 Q CB -0.267 28.523 28.738 0.088 0.000 0.918 4 Q HN 0.556 8.826 8.270 -0.000 0.000 0.444 5 H N -0.038 119.079 119.070 0.079 0.000 2.357 5 H HA -0.005 4.552 4.556 0.002 0.000 0.301 5 H C 1.495 176.857 175.328 0.057 0.000 1.082 5 H CA 1.442 57.529 56.048 0.065 0.000 1.342 5 H CB 0.008 29.806 29.762 0.060 0.000 1.389 5 H HN 0.155 8.435 8.280 -0.000 0.000 0.511 6 L N -0.864 120.416 121.223 0.094 0.000 2.056 6 L HA -0.197 4.144 4.340 0.002 0.000 0.207 6 L C 2.945 179.881 176.870 0.110 0.000 1.078 6 L CA 1.114 56.003 54.840 0.081 0.000 0.749 6 L CB -0.730 41.413 42.059 0.139 0.000 0.901 6 L HN 0.482 8.713 8.230 -0.000 0.000 0.433 7 C N 0.685 120.044 119.300 0.099 0.000 2.413 7 C HA -0.116 4.346 4.460 0.002 0.000 0.276 7 C C 2.912 177.936 174.990 0.058 0.000 1.236 7 C CA 1.087 60.164 59.018 0.098 0.000 1.735 7 C CB -1.267 26.513 27.740 0.065 0.000 2.031 7 C HN 0.644 8.874 8.230 -0.000 0.000 0.474 8 G N -0.517 108.281 108.800 -0.003 0.000 2.432 8 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 8 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 8 G C 1.899 176.661 174.900 -0.230 0.000 1.135 8 G CA 1.298 46.365 45.100 -0.055 0.000 0.767 8 G HN 0.679 8.969 8.290 -0.000 0.000 0.550 9 S N -0.022 115.525 115.700 -0.255 0.000 2.383 9 S HA -0.201 4.271 4.470 0.002 0.000 0.229 9 S C 2.143 176.552 174.600 -0.319 0.000 1.030 9 S CA 1.588 59.600 58.200 -0.314 0.000 1.002 9 S CB -0.568 62.432 63.200 -0.333 0.000 0.829 9 S HN 0.563 8.873 8.310 -0.000 0.000 0.467 10 H N 0.612 119.607 119.070 -0.124 0.000 2.428 10 H HA 0.122 4.678 4.556 -0.000 0.000 0.296 10 H C 2.158 177.423 175.328 -0.104 0.000 1.062 10 H CA 1.446 57.438 56.048 -0.093 0.000 1.350 10 H CB -0.257 29.469 29.762 -0.060 0.000 1.403 10 H HN 0.391 8.671 8.280 -0.000 0.000 0.533 11 L N 0.701 121.918 121.223 -0.009 0.000 2.093 11 L HA -0.131 4.210 4.340 0.002 0.000 0.208 11 L C 2.830 179.597 176.870 -0.171 0.000 1.085 11 L CA 0.837 55.643 54.840 -0.058 0.000 0.755 11 L CB -0.281 41.773 42.059 -0.009 0.000 0.904 11 L HN 0.138 8.368 8.230 -0.000 0.000 0.435 12 V N -2.750 117.007 119.914 -0.261 0.000 2.358 12 V HA -0.181 3.940 4.120 0.002 0.000 0.246 12 V C 2.361 178.330 176.094 -0.207 0.000 1.047 12 V CA 1.452 63.565 62.300 -0.312 0.000 1.035 12 V CB -0.480 31.135 31.823 -0.348 0.000 0.658 12 V HN 0.335 8.525 8.190 -0.000 0.000 0.452 13 E N 1.276 121.390 120.200 -0.143 0.000 2.077 13 E HA -0.116 4.235 4.350 0.002 0.000 0.193 13 E C 2.408 179.003 176.600 -0.008 0.000 0.989 13 E CA 1.898 58.263 56.400 -0.059 0.000 0.800 13 E CB -0.822 28.835 29.700 -0.072 0.000 0.746 13 E HN 0.752 9.112 8.360 -0.000 0.000 0.452 14 A N 1.011 123.803 122.820 -0.046 0.000 1.898 14 A HA -0.105 4.216 4.320 0.002 0.000 0.216 14 A C 2.409 179.932 177.584 -0.102 0.000 1.181 14 A CA 0.987 53.000 52.037 -0.040 0.000 0.620 14 A CB -0.689 18.293 19.000 -0.030 0.000 0.819 14 A HN 0.196 8.346 8.150 -0.000 0.000 0.442 15 L N -1.902 119.180 121.223 -0.234 0.000 2.079 15 L HA -0.236 4.105 4.340 0.002 0.000 0.210 15 L C 2.591 179.237 176.870 -0.373 0.000 1.081 15 L CA 1.934 56.514 54.840 -0.433 0.000 0.752 15 L CB -0.778 40.704 42.059 -0.962 0.000 0.896 15 L HN 0.606 8.836 8.230 -0.000 0.000 0.433 16 Y N 0.523 120.606 120.300 -0.363 0.000 2.114 16 Y HA -0.301 4.248 4.550 -0.000 0.000 0.282 16 Y C 2.374 178.289 175.900 0.025 0.000 1.165 16 Y CA 1.578 59.681 58.100 0.004 0.000 1.148 16 Y CB -0.100 38.412 38.460 0.088 0.000 0.972 16 Y HN -0.039 8.241 8.280 -0.000 0.000 0.504 17 L N -0.860 120.337 121.223 -0.044 0.000 2.017 17 L HA -0.173 4.168 4.340 0.002 0.000 0.208 17 L C 2.547 179.352 176.870 -0.108 0.000 1.073 17 L CA 1.359 56.139 54.840 -0.100 0.000 0.745 17 L CB -1.539 40.522 42.059 0.003 0.000 0.894 17 L HN 0.224 8.454 8.230 -0.000 0.000 0.432 18 V N -1.621 118.247 119.914 -0.077 0.000 2.407 18 V HA -0.230 3.891 4.120 0.002 0.000 0.245 18 V C 2.449 178.518 176.094 -0.043 0.000 1.041 18 V CA 1.300 63.567 62.300 -0.054 0.000 1.040 18 V CB -0.024 31.769 31.823 -0.051 0.000 0.671 18 V HN 0.485 8.675 8.190 -0.000 0.000 0.455 19 C N -0.278 119.001 119.300 -0.035 0.000 2.495 19 C HA 0.368 4.829 4.460 0.002 0.000 0.275 19 C C 2.062 177.052 174.990 -0.000 0.000 1.392 19 C CA -0.003 59.031 59.018 0.027 0.000 1.766 19 C CB -1.335 26.491 27.740 0.144 0.000 1.933 19 C HN 0.780 9.010 8.230 -0.000 0.000 0.519 20 G N 1.175 109.925 108.800 -0.083 0.000 2.672 20 G HA2 -0.390 3.571 3.960 0.002 0.000 0.324 20 G HA3 -0.390 3.571 3.960 0.002 0.000 0.324 20 G C 0.771 175.638 174.900 -0.056 0.000 1.286 20 G CA 0.987 46.020 45.100 -0.113 0.000 1.004 20 G HN 0.477 8.767 8.290 -0.000 0.000 0.548 21 E N 0.599 120.780 120.200 -0.031 0.000 2.153 21 E HA -0.108 4.244 4.350 0.002 0.000 0.194 21 E C 2.819 179.425 176.600 0.010 0.000 0.988 21 E CA 1.141 57.535 56.400 -0.011 0.000 0.811 21 E CB -0.109 29.586 29.700 -0.009 0.000 0.746 21 E HN 0.537 8.897 8.360 -0.000 0.000 0.466 22 R N 0.208 120.722 120.500 0.023 0.000 2.120 22 R HA -0.006 4.335 4.340 0.002 0.000 0.234 22 R C 1.382 177.720 176.300 0.063 0.000 1.123 22 R CA 0.563 56.687 56.100 0.040 0.000 0.975 22 R CB -0.463 29.867 30.300 0.050 0.000 0.866 22 R HN 0.176 8.446 8.270 -0.000 0.000 0.446 23 G N 1.104 109.966 108.800 0.102 0.000 2.645 23 G HA2 -0.246 3.715 3.960 0.002 0.000 0.239 23 G HA3 -0.246 3.715 3.960 0.002 0.000 0.239 23 G C -0.316 174.750 174.900 0.277 0.000 1.331 23 G CA -0.020 45.166 45.100 0.142 0.000 0.890 23 G HN 0.435 8.725 8.290 -0.000 0.000 0.572 24 F N -3.484 116.533 119.950 0.112 0.000 2.744 24 F HA 0.726 5.255 4.527 0.003 0.000 0.311 24 F C -1.448 174.502 175.800 0.250 0.000 1.144 24 F CA -1.780 56.313 58.000 0.156 0.000 0.938 24 F CB 1.045 40.128 39.000 0.138 0.000 1.292 24 F HN 1.025 9.325 8.300 -0.000 0.000 0.444 25 F N 3.371 123.475 119.950 0.256 0.000 2.444 25 F HA 0.553 5.081 4.527 0.002 0.000 0.342 25 F C -1.612 174.416 175.800 0.381 0.000 1.121 25 F CA -2.091 56.023 58.000 0.191 0.000 0.997 25 F CB 1.170 40.226 39.000 0.092 0.000 1.130 25 F HN 0.591 8.891 8.300 -0.000 0.000 0.454 26 Y N 5.140 125.499 120.300 0.097 0.000 2.385 26 Y HA 0.487 5.039 4.550 0.003 0.000 0.341 26 Y C -0.642 174.907 175.900 -0.585 0.000 0.965 26 Y CA -0.458 57.557 58.100 -0.142 0.000 1.180 26 Y CB 0.715 39.242 38.460 0.111 0.000 1.139 26 Y HN 0.599 8.879 8.280 -0.000 0.000 0.502 27 T N 8.161 122.002 114.554 -1.188 0.000 2.812 27 T HA 0.447 4.798 4.350 0.002 0.000 0.282 27 T C -2.298 171.859 174.700 -0.904 0.000 0.990 27 T CA -1.206 60.293 62.100 -1.002 0.000 0.960 27 T CB 1.319 69.667 68.868 -0.866 0.000 0.948 27 T HN 0.487 8.727 8.240 -0.000 0.000 0.438 28 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 28 P CA 0.000 62.836 63.100 -0.440 0.000 0.800 28 P CB 0.000 31.588 31.700 -0.186 0.000 0.726