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 1xgl_1_A 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 3.880 3.960 -0.133 0.000 0.244 1 G C 0.000 174.813 174.900 -0.145 0.000 0.946 1 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 2 I N -0.232 120.203 120.570 -0.224 0.000 3.133 2 I HA 0.383 4.496 4.170 -0.095 0.000 0.311 2 I C -0.936 175.134 176.117 -0.079 0.000 1.072 2 I CA -0.762 60.445 61.300 -0.154 0.000 1.015 2 I CB 1.400 39.282 38.000 -0.196 0.000 1.233 2 I HN -0.170 7.827 8.210 -0.355 0.000 0.473 3 V N 1.644 121.547 119.914 -0.017 0.000 3.234 3 V HA 0.388 4.535 4.120 0.045 0.000 0.317 3 V C -1.008 175.129 176.094 0.072 0.000 1.147 3 V CA -0.772 61.547 62.300 0.033 0.000 1.037 3 V CB 1.186 33.021 31.823 0.021 0.000 1.148 3 V HN 0.009 8.185 8.190 -0.023 0.000 0.455 4 E N -1.773 118.471 120.200 0.073 0.000 1.511 4 E HA -0.124 4.259 4.350 0.056 0.000 0.227 4 E C -1.076 175.561 176.600 0.062 0.000 1.025 4 E CA 0.336 56.781 56.400 0.074 0.000 1.409 4 E CB 0.078 29.841 29.700 0.105 0.000 4.390 4 E HN 0.053 8.449 8.360 0.059 0.000 0.770 5 Q N -0.832 119.011 119.800 0.073 0.000 0.645 5 Q HA -0.463 3.905 4.340 0.047 0.000 0.399 5 Q C 0.648 176.666 176.000 0.029 0.000 1.071 5 Q CA 1.679 57.510 55.803 0.047 0.000 0.316 5 Q CB -0.118 28.646 28.738 0.042 0.000 5.511 5 Q HN 0.009 8.342 8.270 0.105 0.000 0.373 6 C N -1.732 117.579 119.300 0.019 0.000 2.437 6 C HA -0.301 4.164 4.460 0.007 0.000 0.272 6 C C 0.012 175.009 174.990 0.012 0.000 1.082 6 C CA 1.417 60.442 59.018 0.012 0.000 1.921 6 C CB -1.047 26.700 27.740 0.011 0.000 2.327 6 C HN 0.333 8.574 8.230 0.019 0.000 0.472 7 c N -2.526 116.084 118.600 0.017 0.000 3.378 7 c HA -0.149 4.557 4.570 0.020 -0.124 0.364 7 c C -0.248 173.851 174.090 0.016 0.000 0.912 7 c CA -0.218 56.121 56.329 0.016 0.000 3.890 7 c CB -1.237 41.280 42.510 0.011 0.000 1.229 7 c HN -0.161 8.008 8.230 0.020 0.074 0.604 8 T N 4.779 119.345 114.554 0.020 0.000 2.987 8 T HA 0.098 4.456 4.350 0.014 0.000 0.248 8 T C 0.045 174.756 174.700 0.018 0.000 0.997 8 T CA 1.463 63.574 62.100 0.018 0.000 1.013 8 T CB 0.743 69.623 68.868 0.020 0.000 1.077 8 T HN 0.213 8.662 8.240 0.024 -0.194 0.483 9 S N 0.647 116.360 115.700 0.022 0.000 3.393 9 S HA 0.221 4.701 4.470 0.017 0.000 0.209 9 S C 0.054 174.667 174.600 0.021 0.000 0.897 9 S CA 0.995 59.208 58.200 0.021 0.000 0.825 9 S CB 1.869 65.085 63.200 0.026 0.000 0.898 9 S HN -0.466 8.087 8.310 0.027 -0.227 0.615 10 I N -0.141 120.445 120.570 0.027 0.000 3.597 10 I HA 0.280 4.461 4.170 0.019 0.000 0.323 10 I C -0.948 175.187 176.117 0.031 0.000 1.535 10 I CA -1.010 60.305 61.300 0.025 0.000 1.028 10 I CB 1.378 39.394 38.000 0.026 0.000 1.354 10 I HN -0.685 7.886 8.210 0.034 -0.341 0.544 11 c N 1.308 119.926 118.600 0.030 0.000 2.456 11 c HA -0.268 4.410 4.570 0.031 -0.090 0.164 11 c C 0.101 174.212 174.090 0.034 0.000 1.477 11 c CA -0.273 56.074 56.329 0.029 0.000 2.389 11 c CB -3.589 38.932 42.510 0.019 0.000 1.581 11 c HN -0.177 8.096 8.230 0.028 -0.027 0.269 12 S N 1.767 117.497 115.700 0.050 0.000 2.578 12 S HA 0.161 4.667 4.470 0.059 0.000 0.301 12 S C -0.521 174.119 174.600 0.066 0.000 1.091 12 S CA -0.976 57.266 58.200 0.068 0.000 1.032 12 S CB 2.199 65.455 63.200 0.094 0.000 1.064 12 S HN -0.609 7.904 8.310 0.057 -0.169 0.508 13 L N -0.691 120.575 121.223 0.073 0.000 2.408 13 L HA 0.157 4.494 4.340 -0.006 0.000 0.215 13 L C 0.962 177.867 176.870 0.059 0.000 1.081 13 L CA 1.030 55.892 54.840 0.037 0.000 0.840 13 L CB 0.738 42.813 42.059 0.026 0.000 1.002 13 L HN 0.316 8.598 8.230 0.088 0.000 0.468 14 Y N -0.859 119.448 120.300 0.012 0.000 2.373 14 Y HA -0.368 4.569 4.550 0.020 -0.375 0.293 14 Y C 0.762 176.692 175.900 0.051 0.000 1.129 14 Y CA 3.322 61.436 58.100 0.024 0.000 1.226 14 Y CB -0.083 38.389 38.460 0.020 0.000 1.000 14 Y HN -0.194 8.226 8.280 0.234 0.000 0.549 15 Q N -0.264 119.680 119.800 0.240 0.000 2.245 15 Q HA -0.188 4.306 4.340 0.256 0.000 0.201 15 Q C 0.783 176.928 176.000 0.241 0.000 0.955 15 Q CA 2.296 58.235 55.803 0.228 0.000 0.870 15 Q CB -1.037 27.815 28.738 0.190 0.000 0.945 15 Q HN 0.140 8.504 8.270 0.219 0.037 0.461 16 L N -4.279 116.993 121.223 0.081 0.000 2.313 16 L HA -0.199 3.924 4.340 -0.362 0.000 0.214 16 L C 2.379 179.223 176.870 -0.043 0.000 1.119 16 L CA 1.748 56.489 54.840 -0.166 0.000 0.809 16 L CB -0.632 41.255 42.059 -0.287 0.000 0.933 16 L HN -0.289 7.802 8.230 0.047 0.167 0.449 17 E N -0.118 120.063 120.200 -0.032 0.000 2.150 17 E HA -0.382 3.925 4.350 -0.071 0.000 0.193 17 E C 1.619 178.234 176.600 0.024 0.000 0.985 17 E CA 3.120 59.469 56.400 -0.084 0.000 0.814 17 E CB -0.670 28.851 29.700 -0.299 0.000 0.752 17 E HN -0.374 7.809 8.360 -0.052 0.145 0.466 18 N N -0.638 118.123 118.700 0.102 0.000 2.334 18 N HA -0.286 4.469 4.740 0.025 0.000 0.187 18 N C 1.315 176.885 175.510 0.101 0.000 1.016 18 N CA 2.597 55.703 53.050 0.094 0.000 0.879 18 N CB -0.131 38.415 38.487 0.100 0.000 0.965 18 N HN -0.552 7.769 8.380 0.113 0.126 0.438 19 Y N -2.370 117.910 120.300 -0.034 0.000 2.207 19 Y HA -0.253 4.288 4.550 -0.015 0.000 0.287 19 Y C 1.312 177.197 175.900 -0.025 0.000 1.156 19 Y CA 2.346 60.432 58.100 -0.023 0.000 1.182 19 Y CB 0.083 38.530 38.460 -0.022 0.000 0.979 19 Y HN -0.497 8.009 8.280 0.659 0.169 0.521 20 C N -5.052 114.319 119.300 0.119 0.000 3.480 20 C HA 0.158 4.642 4.460 0.040 0.000 0.480 20 C C 0.086 175.086 174.990 0.016 0.000 1.410 20 C CA 0.472 59.520 59.018 0.049 0.000 2.172 20 C CB 2.219 29.985 27.740 0.043 0.000 3.162 20 C HN -0.312 7.994 8.230 0.127 0.000 0.635 21 N N 0.000 118.703 118.700 0.006 0.000 1.763 21 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 21 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 21 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 21 N HN 0.000 8.391 8.380 0.018 0.000 0.667