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 1xw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GILEQcCTSI 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 0.000 174.958 174.900 0.097 0.000 0.946 1 G CA 0.000 45.161 45.100 0.102 0.000 0.502 2 I N -0.385 120.207 120.570 0.036 0.000 2.454 2 I HA -0.073 4.097 4.170 0.000 0.000 0.254 2 I C 2.279 178.314 176.117 -0.138 0.000 1.156 2 I CA 0.971 62.142 61.300 -0.215 0.000 1.433 2 I CB 0.011 37.605 38.000 -0.677 0.000 1.082 2 I HN 0.327 nan 8.210 nan 0.000 0.432 3 L N 0.704 121.882 121.223 -0.075 0.000 2.056 3 L HA -0.181 4.159 4.340 0.000 0.000 0.207 3 L C 2.321 179.175 176.870 -0.026 0.000 1.078 3 L CA 1.771 56.579 54.840 -0.053 0.000 0.749 3 L CB -0.924 41.114 42.059 -0.035 0.000 0.901 3 L HN 0.191 nan 8.230 nan 0.000 0.433 4 E N -1.036 119.161 120.200 -0.005 0.000 2.072 4 E HA -0.226 4.124 4.350 0.000 0.000 0.191 4 E C 2.138 178.746 176.600 0.014 0.000 0.985 4 E CA 1.051 57.456 56.400 0.008 0.000 0.801 4 E CB -0.290 29.421 29.700 0.019 0.000 0.750 4 E HN 0.501 nan 8.360 nan 0.000 0.452 5 Q N -0.550 119.266 119.800 0.028 0.000 2.119 5 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 5 Q C 1.036 177.050 176.000 0.024 0.000 0.972 5 Q CA 1.540 57.370 55.803 0.045 0.000 0.847 5 Q CB 0.051 28.852 28.738 0.105 0.000 0.903 5 Q HN 0.347 nan 8.270 nan 0.000 0.433 6 c N -1.051 117.541 118.600 -0.013 0.000 3.183 6 c HA 0.301 4.871 4.570 0.000 0.000 0.285 6 c C 1.814 175.888 174.090 -0.026 0.000 1.313 6 c CA -0.670 55.644 56.329 -0.025 0.000 1.711 6 c CB -0.416 42.050 42.510 -0.074 0.000 2.135 6 c HN 0.627 nan 8.230 nan 0.000 0.651 7 C N -0.076 119.211 119.300 -0.023 0.000 2.865 7 C HA 0.045 4.505 4.460 0.000 0.000 0.280 7 C C 2.616 177.601 174.990 -0.008 0.000 1.255 7 C CA 0.625 59.631 59.018 -0.019 0.000 1.705 7 C CB -1.131 26.595 27.740 -0.023 0.000 2.080 7 C HN 0.642 nan 8.230 nan 0.000 0.591 8 T N -0.117 114.435 114.554 -0.003 0.000 2.770 8 T HA -0.022 4.328 4.350 0.000 0.000 0.263 8 T C 0.880 175.583 174.700 0.005 0.000 1.039 8 T CA 1.517 63.619 62.100 0.002 0.000 1.142 8 T CB 0.026 68.898 68.868 0.007 0.000 0.868 8 T HN 0.465 nan 8.240 nan 0.000 0.435 9 S N -1.187 114.518 115.700 0.007 0.000 2.651 9 S HA 0.596 5.066 4.470 0.000 0.000 0.279 9 S C -1.189 173.418 174.600 0.012 0.000 1.148 9 S CA -0.952 57.255 58.200 0.010 0.000 0.837 9 S CB 0.815 64.024 63.200 0.015 0.000 1.138 9 S HN 0.245 nan 8.310 nan 0.000 0.478 10 I N 1.968 122.547 120.570 0.015 0.000 2.588 10 I HA 0.209 4.379 4.170 0.000 0.000 0.283 10 I C -0.018 176.118 176.117 0.031 0.000 1.119 10 I CA -0.324 60.987 61.300 0.018 0.000 1.419 10 I CB 0.320 38.332 38.000 0.019 0.000 1.394 10 I HN 0.423 nan 8.210 nan 0.000 0.562 11 c N 5.148 123.766 118.600 0.031 0.000 2.350 11 c HA 0.387 4.957 4.570 0.000 0.000 0.348 11 c C 0.933 175.062 174.090 0.065 0.000 1.260 11 c CA -0.550 55.812 56.329 0.055 0.000 1.966 11 c CB 0.712 43.253 42.510 0.052 0.000 2.380 11 c HN 0.919 nan 8.230 nan 0.000 0.535 12 S N 3.151 118.912 115.700 0.103 0.000 2.655 12 S HA 0.362 4.832 4.470 0.000 0.000 0.265 12 S C 0.984 175.645 174.600 0.103 0.000 1.240 12 S CA -0.610 57.673 58.200 0.139 0.000 0.986 12 S CB 0.343 63.690 63.200 0.245 0.000 0.985 12 S HN 0.636 nan 8.310 nan 0.000 0.562 13 L N -0.363 120.877 121.223 0.028 0.000 2.131 13 L HA -0.107 4.233 4.340 0.000 0.000 0.210 13 L C 2.204 178.953 176.870 -0.203 0.000 1.092 13 L CA 1.386 56.133 54.840 -0.156 0.000 0.759 13 L CB -0.751 41.106 42.059 -0.337 0.000 0.903 13 L HN 0.727 nan 8.230 nan 0.000 0.435 14 Y N -0.010 120.308 120.300 0.031 0.000 2.242 14 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 14 Y C 2.762 178.686 175.900 0.041 0.000 1.137 14 Y CA 0.950 59.067 58.100 0.028 0.000 1.181 14 Y CB -0.508 37.963 38.460 0.019 0.000 0.989 14 Y HN 0.174 nan 8.280 nan 0.000 0.527 15 Q N -0.036 119.888 119.800 0.206 0.000 2.079 15 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 15 Q C 2.226 178.352 176.000 0.210 0.000 0.974 15 Q CA 1.310 57.215 55.803 0.171 0.000 0.840 15 Q CB -0.253 28.583 28.738 0.164 0.000 0.898 15 Q HN 0.502 nan 8.270 nan 0.000 0.430 16 L N 0.474 121.797 121.223 0.167 0.000 2.083 16 L HA -0.204 4.136 4.340 0.000 0.000 0.209 16 L C 2.428 179.400 176.870 0.171 0.000 1.083 16 L CA 1.127 56.079 54.840 0.186 0.000 0.752 16 L CB -0.373 41.721 42.059 0.060 0.000 0.899 16 L HN 0.250 nan 8.230 nan 0.000 0.433 17 E N 1.195 121.439 120.200 0.072 0.000 2.130 17 E HA -0.269 4.081 4.350 0.000 0.000 0.196 17 E C 1.600 178.223 176.600 0.039 0.000 0.998 17 E CA 1.796 58.216 56.400 0.033 0.000 0.806 17 E CB -0.169 29.528 29.700 -0.005 0.000 0.738 17 E HN 0.406 nan 8.360 nan 0.000 0.459 18 N N -1.346 117.369 118.700 0.024 0.000 2.609 18 N HA -0.070 4.670 4.740 0.000 0.000 0.190 18 N C 0.242 175.625 175.510 -0.212 0.000 1.157 18 N CA 0.541 53.537 53.050 -0.091 0.000 0.918 18 N CB 0.008 38.410 38.487 -0.141 0.000 0.978 18 N HN 0.273 nan 8.380 nan 0.000 0.448 19 Y N -0.772 119.530 120.300 0.004 0.000 2.449 19 Y HA 0.274 4.824 4.550 0.000 0.000 0.254 19 Y C 0.691 176.589 175.900 -0.003 0.000 1.140 19 Y CA -0.663 57.437 58.100 0.001 0.000 1.272 19 Y CB 0.166 38.626 38.460 -0.000 0.000 1.114 19 Y HN -0.029 nan 8.280 nan 0.000 0.525 20 C N 1.193 120.555 119.300 0.103 0.000 2.595 20 C HA 0.150 4.610 4.460 0.000 0.000 0.384 20 C C 0.851 175.858 174.990 0.029 0.000 1.289 20 C CA -0.784 58.269 59.018 0.058 0.000 2.372 20 C CB -0.302 27.458 27.740 0.034 0.000 2.593 20 C HN 0.457 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.714 118.700 0.024 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667