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 1gjd_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPEELKFQCG QKT 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 5 P HA 0.000 4.418 4.420 -0.004 0.000 0.216 5 P C 0.000 177.294 177.300 -0.010 0.000 1.155 5 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 5 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 6 P HA 0.214 4.628 4.420 -0.010 0.000 0.287 6 P C 0.687 177.977 177.300 -0.017 0.000 1.281 6 P CA -0.266 62.830 63.100 -0.006 0.000 0.781 6 P CB 1.365 33.068 31.700 0.006 0.000 0.903 7 E N 5.181 125.359 120.200 -0.036 0.000 2.257 7 E HA -0.610 3.682 4.350 -0.097 0.000 0.229 7 E C 2.220 178.756 176.600 -0.105 0.000 1.089 7 E CA 3.619 59.970 56.400 -0.082 0.000 0.947 7 E CB -0.596 29.052 29.700 -0.088 0.000 0.808 7 E HN 0.773 9.115 8.360 -0.030 0.000 0.471 8 E N -1.352 118.836 120.200 -0.021 0.000 2.108 8 E HA -0.319 4.129 4.350 0.163 0.000 0.203 8 E C 2.620 179.280 176.600 0.101 0.000 1.022 8 E CA 2.641 59.102 56.400 0.102 0.000 0.823 8 E CB -0.853 28.936 29.700 0.149 0.000 0.744 8 E HN 0.183 8.533 8.360 0.003 0.012 0.456 9 L N -3.416 117.834 121.223 0.045 0.000 2.263 9 L HA -0.298 4.085 4.340 0.072 0.000 0.216 9 L C 1.085 177.968 176.870 0.021 0.000 1.111 9 L CA 2.475 57.340 54.840 0.043 0.000 0.773 9 L CB -0.612 41.458 42.059 0.018 0.000 0.906 9 L HN -0.218 8.020 8.230 0.026 0.007 0.439 10 K N -4.228 116.141 120.400 -0.051 0.000 2.504 10 K HA -0.214 4.082 4.320 -0.041 0.000 0.195 10 K C 0.465 177.024 176.600 -0.068 0.000 1.036 10 K CA 0.891 57.124 56.287 -0.089 0.000 0.984 10 K CB 0.100 32.502 32.500 -0.164 0.000 0.788 10 K HN -0.387 7.646 8.250 -0.082 0.168 0.488 11 F N -0.094 119.856 119.950 -0.000 0.000 2.443 11 F HA -0.116 4.411 4.527 -0.000 0.000 0.353 11 F C -0.226 175.574 175.800 -0.000 0.000 1.101 11 F CA 0.872 58.871 58.000 -0.000 0.000 1.226 11 F CB 0.709 39.709 39.000 -0.000 0.000 1.140 11 F HN -0.290 7.889 8.300 0.088 0.174 0.557 12 Q N 3.155 123.079 119.800 0.208 0.000 2.490 12 Q HA 0.292 4.690 4.340 0.096 0.000 0.255 12 Q C -0.860 175.198 176.000 0.097 0.000 0.997 12 Q CA -1.637 54.231 55.803 0.109 0.000 0.709 12 Q CB 1.791 30.570 28.738 0.068 0.000 1.255 12 Q HN 0.218 8.633 8.270 0.241 0.000 0.486 13 C N 1.737 121.078 119.300 0.068 0.000 2.550 13 C HA -0.176 4.303 4.460 0.033 0.000 0.406 13 C C 1.573 176.581 174.990 0.029 0.000 1.366 13 C CA 1.562 60.599 59.018 0.032 0.000 1.712 13 C CB -1.029 26.710 27.740 -0.001 0.000 2.613 13 C HN 0.769 9.037 8.230 0.064 0.000 0.608 14 G N 4.622 113.437 108.800 0.024 0.000 2.234 14 G HA2 -0.346 3.623 3.960 0.015 0.000 0.260 14 G HA3 -0.346 3.623 3.960 0.016 0.000 0.260 14 G C -0.883 174.033 174.900 0.027 0.000 0.987 14 G CA 0.111 45.223 45.100 0.020 0.000 0.625 14 G HN 0.434 8.736 8.290 0.021 0.000 0.532 15 Q N 1.358 121.181 119.800 0.038 0.000 2.259 15 Q HA 0.082 4.437 4.340 0.026 0.000 0.249 15 Q C -0.507 175.514 176.000 0.036 0.000 0.914 15 Q CA 0.195 56.019 55.803 0.034 0.000 0.904 15 Q CB 0.971 29.732 28.738 0.037 0.000 1.213 15 Q HN -0.370 7.847 8.270 0.049 0.082 0.428 16 K N 3.522 123.937 120.400 0.026 0.000 2.259 16 K HA 0.324 4.662 4.320 0.029 0.000 0.249 16 K C -0.098 176.513 176.600 0.018 0.000 0.942 16 K CA -0.218 56.083 56.287 0.023 0.000 0.816 16 K CB 1.165 33.676 32.500 0.018 0.000 1.155 16 K HN 0.247 8.510 8.250 0.021 0.000 0.428 17 T N 0.000 114.563 114.554 0.015 0.000 0.000 17 T HA 0.000 4.355 4.350 0.008 0.000 0.000 17 T CA 0.000 62.105 62.100 0.009 0.000 0.000 17 T CB 0.000 68.871 68.868 0.005 0.000 0.000 17 T HN 0.000 8.250 8.240 0.017 0.000 0.000