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 1g7a_1_E 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.859 174.900 -0.069 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 I N -0.046 120.283 120.570 -0.402 0.000 2.361 2 I HA -0.330 3.426 4.170 -0.689 0.000 0.251 2 I C 0.504 176.455 176.117 -0.277 0.000 1.133 2 I CA 2.554 63.448 61.300 -0.676 0.000 1.413 2 I CB 0.312 37.643 38.000 -1.115 0.000 1.073 2 I HN 0.185 8.151 8.210 -0.406 0.000 0.424 3 V N 0.761 120.567 119.914 -0.181 0.000 2.307 3 V HA -0.423 3.631 4.120 -0.109 0.000 0.245 3 V C 1.629 177.686 176.094 -0.061 0.000 1.045 3 V CA 4.527 66.765 62.300 -0.103 0.000 1.024 3 V CB -0.985 30.792 31.823 -0.076 0.000 0.651 3 V HN -0.002 8.063 8.190 -0.181 0.016 0.449 4 E N -0.269 119.905 120.200 -0.042 0.000 2.077 4 E HA -0.370 3.973 4.350 -0.012 0.000 0.193 4 E C 2.244 178.844 176.600 0.000 0.000 0.989 4 E CA 3.494 59.886 56.400 -0.013 0.000 0.800 4 E CB -0.382 29.320 29.700 0.003 0.000 0.746 4 E HN 0.326 8.657 8.360 -0.049 0.000 0.452 5 Q N -2.481 117.326 119.800 0.011 0.000 2.137 5 Q HA -0.184 4.185 4.340 0.048 0.000 0.198 5 Q C 1.214 177.232 176.000 0.030 0.000 0.960 5 Q CA 2.978 58.808 55.803 0.045 0.000 0.847 5 Q CB 0.699 29.513 28.738 0.127 0.000 0.915 5 Q HN -0.223 8.044 8.270 -0.004 0.000 0.448 6 c N -5.542 113.053 118.600 -0.008 0.000 3.188 6 c HA 0.222 4.894 4.570 0.009 -0.097 0.315 6 c C 1.344 175.420 174.090 -0.024 0.000 1.285 6 c CA 0.501 56.823 56.329 -0.012 0.000 1.729 6 c CB 0.296 42.791 42.510 -0.025 0.000 2.257 6 c HN 0.076 8.173 8.230 -0.043 0.107 0.645 7 C N 1.720 120.999 119.300 -0.035 0.000 2.519 7 C HA 0.106 4.549 4.460 -0.027 0.000 0.297 7 C C 1.074 176.052 174.990 -0.019 0.000 1.414 7 C CA 2.069 61.069 59.018 -0.031 0.000 1.893 7 C CB 0.207 27.922 27.740 -0.042 0.000 2.134 7 C HN 0.305 8.403 8.230 -0.043 0.106 0.580 8 T N 1.298 115.842 114.554 -0.018 0.000 2.777 8 T HA -0.284 4.060 4.350 -0.011 0.000 0.266 8 T C 0.005 174.702 174.700 -0.004 0.000 1.040 8 T CA 3.262 65.356 62.100 -0.010 0.000 1.141 8 T CB 0.363 69.226 68.868 -0.009 0.000 0.868 8 T HN 0.209 8.435 8.240 -0.023 0.000 0.444 9 S N -0.714 114.986 115.700 -0.001 0.000 2.667 9 S HA 0.217 4.690 4.470 0.004 0.000 0.292 9 S C -1.330 173.273 174.600 0.004 0.000 1.108 9 S CA -1.545 56.658 58.200 0.005 0.000 0.992 9 S CB 1.762 64.970 63.200 0.013 0.000 1.269 9 S HN -0.693 7.616 8.310 -0.002 0.000 0.528 10 I N -0.540 120.036 120.570 0.009 0.000 2.474 10 I HA 0.017 4.189 4.170 0.003 0.000 0.294 10 I C -0.959 175.168 176.117 0.018 0.000 1.005 10 I CA -0.945 60.359 61.300 0.008 0.000 1.113 10 I CB 2.325 40.328 38.000 0.005 0.000 1.289 10 I HN -0.002 8.215 8.210 0.012 0.000 0.436 11 c N 7.263 125.874 118.600 0.018 0.000 2.341 11 c HA 0.317 5.099 4.570 0.045 -0.185 0.338 11 c C 0.564 174.656 174.090 0.004 0.000 1.257 11 c CA -1.163 55.184 56.329 0.030 0.000 1.883 11 c CB 0.405 42.946 42.510 0.053 0.000 2.334 11 c HN 0.548 8.783 8.230 0.009 0.000 0.524 12 S N 4.094 119.797 115.700 0.005 0.000 2.624 12 S HA 0.061 4.496 4.470 -0.059 0.000 0.263 12 S C 0.991 175.517 174.600 -0.124 0.000 1.287 12 S CA -0.589 57.583 58.200 -0.047 0.000 0.990 12 S CB 1.116 64.320 63.200 0.007 0.000 0.950 12 S HN 0.555 9.232 8.310 0.032 -0.348 0.561 13 L N 2.492 123.536 121.223 -0.299 0.000 2.013 13 L HA -0.236 3.980 4.340 -0.207 0.000 0.212 13 L C 0.789 177.451 176.870 -0.347 0.000 1.073 13 L CA 3.164 57.776 54.840 -0.380 0.000 0.753 13 L CB -0.816 40.887 42.059 -0.593 0.000 0.890 13 L HN 0.545 8.581 8.230 -0.323 0.000 0.432 14 Y N -3.885 116.422 120.300 0.011 0.000 2.224 14 Y HA -0.274 4.429 4.550 -0.005 -0.155 0.289 14 Y C 2.996 178.892 175.900 -0.006 0.000 1.146 14 Y CA 1.747 59.846 58.100 -0.001 0.000 1.182 14 Y CB -1.183 37.274 38.460 -0.006 0.000 0.983 14 Y HN -0.280 7.422 8.280 -0.964 0.000 0.524 15 Q N -1.037 118.824 119.800 0.102 0.000 2.119 15 Q HA -0.298 4.219 4.340 0.053 -0.145 0.201 15 Q C 2.933 178.992 176.000 0.099 0.000 0.972 15 Q CA 2.405 58.256 55.803 0.080 0.000 0.847 15 Q CB 0.118 28.912 28.738 0.094 0.000 0.903 15 Q HN -0.448 7.786 8.270 0.078 0.083 0.433 16 L N 1.677 122.961 121.223 0.101 0.000 2.083 16 L HA -0.202 4.334 4.340 0.326 0.000 0.209 16 L C 1.787 178.744 176.870 0.144 0.000 1.083 16 L CA 2.759 57.702 54.840 0.172 0.000 0.752 16 L CB 0.070 42.172 42.059 0.071 0.000 0.899 16 L HN 0.209 8.465 8.230 0.044 0.000 0.433 17 E N -1.984 118.246 120.200 0.050 0.000 2.401 17 E HA -0.272 4.105 4.350 0.044 0.000 0.199 17 E C 2.423 178.994 176.600 -0.049 0.000 1.023 17 E CA 2.217 58.634 56.400 0.028 0.000 0.859 17 E CB -0.737 28.995 29.700 0.052 0.000 0.780 17 E HN -0.034 8.256 8.360 0.034 0.090 0.523 18 N N -0.724 117.870 118.700 -0.176 0.000 2.520 18 N HA -0.200 4.400 4.740 -0.233 0.000 0.185 18 N C 0.479 175.656 175.510 -0.556 0.000 1.068 18 N CA 1.845 54.661 53.050 -0.390 0.000 0.911 18 N CB 0.196 38.342 38.487 -0.568 0.000 0.961 18 N HN -0.599 7.546 8.380 -0.131 0.155 0.446 19 Y N -3.900 116.409 120.300 0.014 0.000 2.485 19 Y HA 0.037 4.592 4.550 0.009 0.000 0.260 19 Y C -0.332 175.573 175.900 0.008 0.000 1.173 19 Y CA -0.215 57.890 58.100 0.009 0.000 1.252 19 Y CB -0.522 37.941 38.460 0.005 0.000 1.123 19 Y HN -0.608 7.445 8.280 -0.097 0.169 0.524 20 C N 1.141 120.481 119.300 0.066 0.000 2.534 20 C HA -0.012 4.486 4.460 0.063 0.000 0.385 20 C C -0.300 174.706 174.990 0.027 0.000 1.264 20 C CA -0.110 58.937 59.018 0.049 0.000 2.342 20 C CB -0.082 27.677 27.740 0.031 0.000 2.564 20 C HN -0.498 7.570 8.230 0.025 0.177 0.603 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.751 4.740 0.018 0.000 0.220 21 N CA 0.000 53.061 53.050 0.019 0.000 0.885 21 N CB 0.000 38.499 38.487 0.019 0.000 1.341 21 N HN 0.000 8.399 8.380 0.032 0.000 0.667