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 1a7f_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 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N 1.149 121.763 120.570 0.074 0.000 3.739 2 I HA 0.250 4.425 4.170 0.008 0.000 0.272 2 I C 0.978 177.089 176.117 -0.010 0.000 1.167 2 I CA 0.706 62.038 61.300 0.054 0.000 1.386 2 I CB 1.246 39.377 38.000 0.219 0.000 1.490 2 I HN 0.369 8.636 8.210 0.096 0.000 0.452 3 V N 0.851 120.774 119.914 0.015 0.000 2.255 3 V HA -0.328 3.740 4.120 -0.086 0.000 0.243 3 V C 1.988 178.076 176.094 -0.010 0.000 1.038 3 V CA 3.772 66.054 62.300 -0.030 0.000 1.008 3 V CB -0.712 31.111 31.823 -0.000 0.000 0.645 3 V HN -0.271 7.976 8.190 0.094 0.000 0.449 4 E N -1.030 119.177 120.200 0.011 0.000 2.333 4 E HA -0.404 3.949 4.350 0.005 0.000 0.198 4 E C 2.225 178.829 176.600 0.008 0.000 1.007 4 E CA 2.424 58.830 56.400 0.009 0.000 0.845 4 E CB -0.759 28.950 29.700 0.016 0.000 0.766 4 E HN 0.392 8.768 8.360 0.026 0.000 0.507 5 Q N -1.622 118.183 119.800 0.008 0.000 2.096 5 Q HA -0.160 4.191 4.340 0.017 0.000 0.204 5 Q C 0.372 176.377 176.000 0.010 0.000 0.982 5 Q CA 2.576 58.387 55.803 0.012 0.000 0.850 5 Q CB 0.312 29.058 28.738 0.012 0.000 0.901 5 Q HN 0.157 8.278 8.270 0.009 0.155 0.422 6 c N -3.125 115.475 118.600 -0.001 0.000 3.254 6 c HA 0.342 4.915 4.570 0.005 0.000 0.264 6 c C 0.934 175.018 174.090 -0.011 0.000 2.396 6 c CA -1.256 55.072 56.329 -0.000 0.000 1.468 6 c CB -2.082 40.431 42.510 0.005 0.000 2.871 6 c HN -0.533 7.691 8.230 -0.011 0.000 0.480 7 C N 2.318 121.611 119.300 -0.011 0.000 2.429 7 C HA -0.187 4.259 4.460 -0.024 0.000 0.277 7 C C 0.695 175.679 174.990 -0.010 0.000 1.262 7 C CA 3.020 62.029 59.018 -0.015 0.000 1.733 7 C CB -0.431 27.303 27.740 -0.010 0.000 2.010 7 C HN 0.230 8.456 8.230 -0.006 0.000 0.483 8 T N 0.203 114.754 114.554 -0.005 0.000 3.273 8 T HA 0.218 4.565 4.350 -0.005 0.000 0.254 8 T C -1.397 173.302 174.700 -0.002 0.000 1.002 8 T CA 0.389 62.487 62.100 -0.003 0.000 0.913 8 T CB -1.054 67.813 68.868 -0.001 0.000 1.056 8 T HN 0.161 8.399 8.240 -0.003 0.000 0.576 9 S N 0.816 116.515 115.700 -0.003 0.000 2.724 9 S HA 0.213 4.683 4.470 -0.000 0.000 0.278 9 S C -1.758 172.841 174.600 -0.001 0.000 1.190 9 S CA -0.958 57.242 58.200 0.000 0.000 0.860 9 S CB 1.678 64.880 63.200 0.004 0.000 1.206 9 S HN -0.496 7.621 8.310 -0.006 0.189 0.507 10 I N -1.461 119.111 120.570 0.003 0.000 2.464 10 I HA 0.300 4.470 4.170 -0.001 0.000 0.277 10 I C -0.586 175.540 176.117 0.016 0.000 1.040 10 I CA -0.909 60.394 61.300 0.004 0.000 1.153 10 I CB -0.463 37.539 38.000 0.003 0.000 1.274 10 I HN 0.272 8.485 8.210 0.005 0.000 0.469 11 c N 8.481 127.094 118.600 0.023 0.000 5.277 11 c HA -0.051 4.547 4.570 0.048 0.000 0.288 11 c C -0.425 173.711 174.090 0.076 0.000 1.336 11 c CA 0.390 56.750 56.329 0.052 0.000 1.801 11 c CB 0.500 43.048 42.510 0.063 0.000 2.096 11 c HN 0.789 9.026 8.230 0.012 0.000 0.493 12 S N -2.908 112.853 115.700 0.102 0.000 2.586 12 S HA 0.247 4.767 4.470 0.084 0.000 0.277 12 S C -0.171 174.502 174.600 0.122 0.000 1.131 12 S CA -0.607 57.676 58.200 0.139 0.000 0.848 12 S CB 1.692 65.035 63.200 0.238 0.000 1.091 12 S HN -0.342 8.015 8.310 0.078 0.000 0.453 13 L N 5.090 126.368 121.223 0.092 0.000 2.275 13 L HA -0.096 4.238 4.340 -0.010 0.000 0.215 13 L C 0.408 177.314 176.870 0.062 0.000 1.119 13 L CA 2.269 57.134 54.840 0.042 0.000 0.790 13 L CB -0.581 41.499 42.059 0.035 0.000 0.919 13 L HN 0.586 8.868 8.230 0.087 0.000 0.443 14 Y N -2.665 117.634 120.300 -0.003 0.000 2.384 14 Y HA -0.419 4.139 4.550 0.012 0.000 0.289 14 Y C 0.640 176.552 175.900 0.020 0.000 1.152 14 Y CA 1.707 59.813 58.100 0.009 0.000 1.258 14 Y CB -0.750 37.715 38.460 0.008 0.000 0.979 14 Y HN -0.141 8.300 8.280 0.330 0.038 0.549 15 Q N -1.362 118.084 119.800 -0.590 0.000 2.062 15 Q HA -0.151 3.686 4.340 -0.839 0.000 0.196 15 Q C 2.208 178.070 176.000 -0.230 0.000 0.967 15 Q CA 2.369 57.826 55.803 -0.577 0.000 0.832 15 Q CB 0.219 28.742 28.738 -0.358 0.000 0.899 15 Q HN -0.723 7.376 8.270 -0.222 0.038 0.442 16 L N -0.614 120.496 121.223 -0.188 0.000 2.362 16 L HA -0.281 3.840 4.340 -0.364 0.000 0.219 16 L C 1.753 178.618 176.870 -0.007 0.000 1.134 16 L CA 2.027 56.749 54.840 -0.196 0.000 0.807 16 L CB -0.360 41.560 42.059 -0.231 0.000 0.927 16 L HN -0.314 7.812 8.230 -0.173 0.000 0.447 17 E N -0.606 119.584 120.200 -0.017 0.000 2.331 17 E HA -0.312 4.059 4.350 0.036 0.000 0.199 17 E C 0.828 177.467 176.600 0.065 0.000 1.008 17 E CA 2.564 58.980 56.400 0.027 0.000 0.843 17 E CB -0.246 29.466 29.700 0.020 0.000 0.761 17 E HN -0.321 7.831 8.360 -0.075 0.163 0.507 18 N N -1.586 117.175 118.700 0.102 0.000 2.346 18 N HA 0.053 4.812 4.740 0.032 0.000 0.225 18 N C -0.487 175.091 175.510 0.113 0.000 1.144 18 N CA -0.285 52.814 53.050 0.081 0.000 0.837 18 N CB -0.204 38.298 38.487 0.026 0.000 1.069 18 N HN -0.588 7.799 8.380 0.095 0.050 0.487 19 Y N -3.290 116.984 120.300 -0.042 0.000 2.660 19 Y HA 0.193 4.724 4.550 -0.031 0.000 0.254 19 Y C -0.158 175.728 175.900 -0.022 0.000 1.176 19 Y CA 0.073 58.154 58.100 -0.032 0.000 1.195 19 Y CB -0.010 38.431 38.460 -0.033 0.000 1.190 19 Y HN -0.517 7.826 8.280 0.272 0.101 0.535 20 C N -0.440 118.905 119.300 0.075 0.000 2.470 20 C HA 0.146 4.635 4.460 0.050 0.000 0.311 20 C C 0.079 175.071 174.990 0.004 0.000 1.387 20 C CA -0.408 58.635 59.018 0.041 0.000 1.783 20 C CB -1.265 26.499 27.740 0.040 0.000 2.416 20 C HN 0.406 8.610 8.230 0.064 0.064 0.558 21 N N 0.000 118.684 118.700 -0.027 0.000 1.763 21 N HA 0.000 4.723 4.740 -0.028 0.000 0.220 21 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 21 N CB 0.000 38.442 38.487 -0.074 0.000 1.341 21 N HN 0.000 8.272 8.380 -0.047 0.080 0.667