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_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 3.991 3.960 0.052 0.000 0.244 1 G C 0.000 174.936 174.900 0.060 0.000 0.946 1 G CA 0.000 45.161 45.100 0.102 0.000 0.502 2 I N 0.500 120.998 120.570 -0.120 0.000 2.361 2 I HA -0.336 3.579 4.170 -0.425 0.000 0.251 2 I C 1.235 177.232 176.117 -0.200 0.000 1.133 2 I CA 1.967 63.013 61.300 -0.422 0.000 1.413 2 I CB 0.475 37.925 38.000 -0.917 0.000 1.073 2 I HN 0.336 8.488 8.210 -0.097 0.000 0.424 3 V N 0.940 120.781 119.914 -0.121 0.000 2.307 3 V HA -0.504 3.563 4.120 -0.088 0.000 0.245 3 V C 1.160 177.231 176.094 -0.038 0.000 1.045 3 V CA 4.596 66.851 62.300 -0.074 0.000 1.024 3 V CB -0.691 31.101 31.823 -0.052 0.000 0.651 3 V HN -0.016 8.110 8.190 -0.107 0.000 0.449 4 E N -0.799 119.392 120.200 -0.015 0.000 2.110 4 E HA -0.228 4.123 4.350 0.002 0.000 0.193 4 E C 2.249 178.859 176.600 0.017 0.000 0.988 4 E CA 3.160 59.564 56.400 0.005 0.000 0.804 4 E CB -0.740 28.971 29.700 0.019 0.000 0.745 4 E HN 0.264 8.614 8.360 -0.016 0.000 0.458 5 Q N -2.736 117.081 119.800 0.029 0.000 2.096 5 Q HA -0.177 4.198 4.340 0.058 0.000 0.197 5 Q C 1.368 177.390 176.000 0.036 0.000 0.964 5 Q CA 2.642 58.479 55.803 0.057 0.000 0.838 5 Q CB 0.802 29.621 28.738 0.135 0.000 0.906 5 Q HN -0.462 7.807 8.270 0.022 0.015 0.444 6 c N -5.917 112.680 118.600 -0.005 0.000 3.188 6 c HA 0.174 4.834 4.570 0.013 -0.082 0.315 6 c C 1.176 175.251 174.090 -0.024 0.000 1.285 6 c CA 0.253 56.573 56.329 -0.014 0.000 1.729 6 c CB 0.325 42.805 42.510 -0.049 0.000 2.257 6 c HN -0.021 8.084 8.230 -0.036 0.104 0.645 7 C N 1.814 121.095 119.300 -0.033 0.000 2.480 7 C HA 0.195 4.641 4.460 -0.025 0.000 0.304 7 C C 1.083 176.064 174.990 -0.015 0.000 1.399 7 C CA 2.168 61.169 59.018 -0.028 0.000 1.900 7 C CB 0.069 27.785 27.740 -0.040 0.000 2.194 7 C HN 0.251 8.355 8.230 -0.039 0.103 0.550 8 T N -1.147 113.400 114.554 -0.011 0.000 3.067 8 T HA -0.018 4.329 4.350 -0.005 0.000 0.261 8 T C 0.272 174.973 174.700 0.002 0.000 1.110 8 T CA 1.836 63.933 62.100 -0.004 0.000 1.113 8 T CB 0.221 69.087 68.868 -0.003 0.000 0.917 8 T HN 0.054 8.285 8.240 -0.014 0.000 0.499 9 S N 0.541 116.244 115.700 0.006 0.000 2.810 9 S HA 0.245 4.722 4.470 0.012 0.000 0.315 9 S C -1.689 172.920 174.600 0.015 0.000 1.138 9 S CA -1.349 56.859 58.200 0.013 0.000 0.889 9 S CB 3.068 66.281 63.200 0.021 0.000 1.236 9 S HN -0.810 7.471 8.310 0.003 0.031 0.548 10 I N 0.286 120.870 120.570 0.022 0.000 2.404 10 I HA -0.004 4.178 4.170 0.020 0.000 0.293 10 I C -0.635 175.507 176.117 0.041 0.000 0.992 10 I CA -0.876 60.439 61.300 0.025 0.000 1.149 10 I CB 1.685 39.698 38.000 0.022 0.000 1.315 10 I HN 0.084 8.309 8.210 0.024 0.000 0.446 11 c N 7.494 126.122 118.600 0.047 0.000 2.330 11 c HA 0.315 5.137 4.570 0.086 -0.200 0.344 11 c C 0.499 174.632 174.090 0.071 0.000 1.273 11 c CA -1.186 55.187 56.329 0.073 0.000 1.879 11 c CB -0.469 42.093 42.510 0.087 0.000 2.376 11 c HN 0.509 8.759 8.230 0.034 0.000 0.534 12 S N 4.937 120.691 115.700 0.089 0.000 2.634 12 S HA 0.091 4.602 4.470 0.067 0.000 0.261 12 S C 0.979 175.639 174.600 0.100 0.000 1.271 12 S CA -0.885 57.369 58.200 0.089 0.000 0.985 12 S CB 1.184 64.448 63.200 0.107 0.000 0.968 12 S HN 0.320 9.006 8.310 0.101 -0.315 0.568 13 L N 1.695 122.973 121.223 0.092 0.000 2.042 13 L HA -0.243 4.133 4.340 0.060 0.000 0.210 13 L C 0.834 177.758 176.870 0.090 0.000 1.076 13 L CA 3.031 57.919 54.840 0.079 0.000 0.749 13 L CB -0.909 41.192 42.059 0.070 0.000 0.893 13 L HN 0.531 8.810 8.230 0.082 0.000 0.432 14 Y N -2.091 118.222 120.300 0.020 0.000 2.224 14 Y HA -0.369 4.362 4.550 0.008 -0.176 0.289 14 Y C 1.763 177.671 175.900 0.014 0.000 1.146 14 Y CA 2.887 60.994 58.100 0.012 0.000 1.182 14 Y CB -0.337 38.126 38.460 0.004 0.000 0.983 14 Y HN -0.158 8.262 8.280 0.239 0.003 0.524 15 Q N -1.523 118.371 119.800 0.157 0.000 2.123 15 Q HA -0.301 4.237 4.340 0.049 -0.168 0.199 15 Q C 2.880 178.932 176.000 0.086 0.000 0.966 15 Q CA 2.451 58.316 55.803 0.103 0.000 0.845 15 Q CB 0.174 29.012 28.738 0.166 0.000 0.907 15 Q HN -0.553 7.742 8.270 0.220 0.107 0.439 16 L N 0.105 121.390 121.223 0.103 0.000 2.083 16 L HA -0.269 4.240 4.340 0.282 0.000 0.209 16 L C 2.272 179.201 176.870 0.099 0.000 1.083 16 L CA 2.898 57.831 54.840 0.155 0.000 0.752 16 L CB -0.105 42.003 42.059 0.083 0.000 0.899 16 L HN 0.269 8.473 8.230 0.089 0.080 0.433 17 E N -1.672 118.495 120.200 -0.055 0.000 2.338 17 E HA -0.232 4.082 4.350 -0.060 0.000 0.197 17 E C 2.369 178.838 176.600 -0.219 0.000 1.007 17 E CA 2.166 58.486 56.400 -0.133 0.000 0.849 17 E CB -0.707 28.867 29.700 -0.210 0.000 0.774 17 E HN -0.090 8.129 8.360 -0.069 0.099 0.506 18 N N -0.843 117.668 118.700 -0.315 0.000 2.453 18 N HA -0.200 4.307 4.740 -0.389 0.000 0.183 18 N C 0.525 175.706 175.510 -0.548 0.000 1.041 18 N CA 1.820 54.590 53.050 -0.466 0.000 0.900 18 N CB 0.218 38.362 38.487 -0.572 0.000 0.961 18 N HN -0.592 7.465 8.380 -0.267 0.162 0.443 19 Y N -3.305 116.952 120.300 -0.072 0.000 2.468 19 Y HA 0.002 4.527 4.550 -0.040 0.000 0.268 19 Y C -0.288 175.586 175.900 -0.043 0.000 1.177 19 Y CA 0.032 58.104 58.100 -0.046 0.000 1.265 19 Y CB -0.507 37.933 38.460 -0.034 0.000 1.103 19 Y HN -0.570 7.537 8.280 -0.017 0.162 0.522 20 C N 0.858 120.167 119.300 0.014 0.000 2.534 20 C HA 0.003 4.480 4.460 0.028 0.000 0.385 20 C C -0.290 174.691 174.990 -0.016 0.000 1.264 20 C CA -0.359 58.660 59.018 0.003 0.000 2.342 20 C CB -0.108 27.618 27.740 -0.024 0.000 2.564 20 C HN -0.510 7.523 8.230 -0.045 0.171 0.603 21 N N 0.000 118.697 118.700 -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 53.044 53.050 -0.011 0.000 0.885 21 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 21 N HN 0.000 8.381 8.380 0.002 0.000 0.667