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 2omh_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 I N 0.121 120.626 120.570 -0.108 0.000 2.286 2 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 2 I C 2.435 178.445 176.117 -0.178 0.000 1.115 2 I CA 1.357 62.447 61.300 -0.351 0.000 1.392 2 I CB -0.057 37.385 38.000 -0.930 0.000 1.065 2 I HN 0.238 nan 8.210 nan 0.000 0.418 3 V N 0.899 120.740 119.914 -0.122 0.000 2.295 3 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 3 V C 2.419 178.489 176.094 -0.039 0.000 1.049 3 V CA 2.329 64.584 62.300 -0.075 0.000 1.024 3 V CB -0.692 31.097 31.823 -0.057 0.000 0.648 3 V HN 0.512 nan 8.190 nan 0.000 0.447 4 E N -0.350 119.838 120.200 -0.020 0.000 2.077 4 E HA -0.300 4.049 4.350 -0.000 0.000 0.193 4 E C 2.308 178.914 176.600 0.010 0.000 0.989 4 E CA 1.582 57.982 56.400 -0.000 0.000 0.800 4 E CB -0.078 29.629 29.700 0.011 0.000 0.746 4 E HN 0.673 nan 8.360 nan 0.000 0.452 5 Q N -0.852 118.960 119.800 0.021 0.000 2.172 5 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 5 Q C 1.251 177.268 176.000 0.029 0.000 0.964 5 Q CA 1.429 57.260 55.803 0.046 0.000 0.855 5 Q CB 0.219 29.022 28.738 0.108 0.000 0.918 5 Q HN 0.375 nan 8.270 nan 0.000 0.444 6 c N -1.232 117.367 118.600 -0.003 0.000 3.491 6 c HA 0.328 4.898 4.570 -0.000 0.000 0.298 6 c C 1.388 175.469 174.090 -0.015 0.000 1.424 6 c CA -0.706 55.618 56.329 -0.008 0.000 1.772 6 c CB -0.279 42.209 42.510 -0.036 0.000 2.447 6 c HN 0.562 nan 8.230 nan 0.000 0.670 7 C N 0.770 120.061 119.300 -0.016 0.000 2.906 7 C HA 0.155 4.615 4.460 -0.000 0.000 0.274 7 C C 2.121 177.107 174.990 -0.007 0.000 1.257 7 C CA 0.559 59.568 59.018 -0.016 0.000 1.695 7 C CB -1.454 26.272 27.740 -0.022 0.000 1.958 7 C HN 0.721 nan 8.230 nan 0.000 0.619 8 T N -1.076 113.477 114.554 -0.001 0.000 3.174 8 T HA 0.095 4.444 4.350 -0.000 0.000 0.252 8 T C 0.632 175.336 174.700 0.006 0.000 0.984 8 T CA 0.453 62.555 62.100 0.003 0.000 1.113 8 T CB 0.172 69.043 68.868 0.004 0.000 1.088 8 T HN 0.255 nan 8.240 nan 0.000 0.442 9 S N 1.285 116.991 115.700 0.011 0.000 2.489 9 S HA 0.565 5.035 4.470 -0.000 0.000 0.291 9 S C -0.134 174.476 174.600 0.018 0.000 1.151 9 S CA -0.612 57.597 58.200 0.015 0.000 1.082 9 S CB 0.871 64.083 63.200 0.019 0.000 1.019 9 S HN 0.277 nan 8.310 nan 0.000 0.492 10 I N 2.254 122.835 120.570 0.018 0.000 2.668 10 I HA 0.007 4.176 4.170 -0.000 0.000 0.285 10 I C 0.100 176.237 176.117 0.034 0.000 1.168 10 I CA -0.089 61.224 61.300 0.021 0.000 1.424 10 I CB 0.017 38.028 38.000 0.019 0.000 1.377 10 I HN 0.503 nan 8.210 nan 0.000 0.560 11 c N 5.945 124.568 118.600 0.038 0.000 2.435 11 c HA 0.268 4.838 4.570 -0.000 0.000 0.375 11 c C 1.048 175.177 174.090 0.065 0.000 1.281 11 c CA -0.648 55.718 56.329 0.061 0.000 1.963 11 c CB 0.109 42.660 42.510 0.068 0.000 2.490 11 c HN 0.900 nan 8.230 nan 0.000 0.557 12 S N 3.730 119.482 115.700 0.087 0.000 2.608 12 S HA 0.270 4.740 4.470 -0.000 0.000 0.261 12 S C 1.094 175.756 174.600 0.104 0.000 1.314 12 S CA -0.547 57.710 58.200 0.094 0.000 0.992 12 S CB 0.336 63.608 63.200 0.120 0.000 0.935 12 S HN 0.635 nan 8.310 nan 0.000 0.564 13 L N -0.092 121.190 121.223 0.098 0.000 2.042 13 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 13 L C 2.463 179.400 176.870 0.111 0.000 1.076 13 L CA 2.009 56.903 54.840 0.090 0.000 0.749 13 L CB -0.849 41.256 42.059 0.077 0.000 0.893 13 L HN 0.852 nan 8.230 nan 0.000 0.432 14 Y N 1.100 121.415 120.300 0.026 0.000 2.114 14 Y HA -0.338 4.211 4.550 -0.001 0.000 0.282 14 Y C 2.752 178.668 175.900 0.027 0.000 1.165 14 Y CA 1.891 60.003 58.100 0.020 0.000 1.148 14 Y CB -0.260 38.207 38.460 0.012 0.000 0.972 14 Y HN 0.190 nan 8.280 nan 0.000 0.504 15 Q N -0.232 119.620 119.800 0.088 0.000 2.079 15 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 15 Q C 2.319 178.350 176.000 0.053 0.000 0.974 15 Q CA 1.833 57.653 55.803 0.029 0.000 0.840 15 Q CB -0.221 28.596 28.738 0.131 0.000 0.898 15 Q HN 0.527 nan 8.270 nan 0.000 0.430 16 L N 0.556 121.838 121.223 0.099 0.000 2.083 16 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 16 L C 2.076 179.022 176.870 0.127 0.000 1.083 16 L CA 1.055 55.996 54.840 0.169 0.000 0.752 16 L CB -0.382 41.731 42.059 0.090 0.000 0.899 16 L HN 0.249 nan 8.230 nan 0.000 0.433 17 E N 0.007 120.197 120.200 -0.017 0.000 2.209 17 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 17 E C 1.790 178.308 176.600 -0.137 0.000 0.993 17 E CA 0.709 57.063 56.400 -0.076 0.000 0.819 17 E CB -0.189 29.429 29.700 -0.137 0.000 0.745 17 E HN 0.407 nan 8.360 nan 0.000 0.477 18 N N -0.055 118.499 118.700 -0.244 0.000 2.364 18 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 18 N C 0.704 175.956 175.510 -0.430 0.000 1.022 18 N CA 1.011 53.827 53.050 -0.390 0.000 0.883 18 N CB 0.087 38.248 38.487 -0.543 0.000 0.965 18 N HN 0.304 nan 8.380 nan 0.000 0.438 19 Y N -0.412 119.846 120.300 -0.070 0.000 2.457 19 Y HA 0.223 4.773 4.550 0.000 0.000 0.263 19 Y C 1.154 177.031 175.900 -0.039 0.000 1.164 19 Y CA -0.668 57.405 58.100 -0.046 0.000 1.274 19 Y CB -0.034 38.405 38.460 -0.036 0.000 1.097 19 Y HN -0.058 nan 8.280 nan 0.000 0.523 20 C N 1.897 121.229 119.300 0.053 0.000 2.657 20 C HA 0.075 4.535 4.460 -0.000 0.000 0.404 20 C C 0.950 175.943 174.990 0.004 0.000 1.291 20 C CA -1.033 58.000 59.018 0.026 0.000 2.218 20 C CB -0.235 27.506 27.740 0.002 0.000 2.687 20 C HN 0.405 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667