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 1o2g_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 55 D HA 0.000 4.582 4.640 -0.096 0.000 0.175 55 D C 0.000 176.144 176.300 -0.260 0.000 2.045 55 D CA 0.000 53.925 54.000 -0.124 0.000 0.868 55 D CB 0.000 40.665 40.800 -0.224 0.000 0.688 56 F N 1.929 121.879 119.950 -0.000 0.000 2.410 56 F HA 0.088 4.615 4.527 -0.000 0.000 0.334 56 F C -0.294 175.506 175.800 -0.000 0.000 1.134 56 F CA -0.115 57.885 58.000 -0.000 0.000 1.227 56 F CB 0.865 39.865 39.000 -0.000 0.000 1.194 56 F HN -0.608 7.902 8.300 0.350 0.000 0.571 57 E N 1.264 121.540 120.200 0.127 0.000 2.283 57 E HA 0.096 4.477 4.350 0.051 0.000 0.271 57 E C -0.757 175.905 176.600 0.102 0.000 1.031 57 E CA -0.453 55.992 56.400 0.075 0.000 0.868 57 E CB 1.038 30.762 29.700 0.040 0.000 1.094 57 E HN 0.087 8.535 8.360 0.147 0.000 0.401 58 E N 2.032 122.271 120.200 0.066 0.000 2.413 58 E HA -0.056 4.330 4.350 0.059 0.000 0.263 58 E C -0.582 176.046 176.600 0.046 0.000 1.015 58 E CA 0.683 57.114 56.400 0.053 0.000 0.916 58 E CB 0.415 30.135 29.700 0.034 0.000 0.947 58 E HN 0.277 8.667 8.360 0.050 0.000 0.440 59 I N -2.562 118.030 120.570 0.038 0.000 2.693 59 I HA 0.503 4.692 4.170 0.031 0.000 0.303 59 I C -2.258 173.870 176.117 0.018 0.000 1.025 59 I CA -3.429 57.888 61.300 0.029 0.000 1.086 59 I CB 1.027 39.042 38.000 0.025 0.000 1.268 59 I HN -0.384 7.847 8.210 0.034 0.000 0.440 60 P HA 0.129 4.555 4.420 0.010 0.000 0.258 60 P C -0.100 177.204 177.300 0.006 0.000 1.187 60 P CA 0.131 63.237 63.100 0.010 0.000 0.767 60 P CB 0.395 32.100 31.700 0.008 0.000 0.770 61 E N 3.370 123.574 120.200 0.006 0.000 2.197 61 E HA -0.485 3.867 4.350 0.003 0.000 0.205 61 E C 0.836 177.437 176.600 0.001 0.000 1.029 61 E CA 2.144 58.546 56.400 0.003 0.000 0.828 61 E CB 0.350 30.052 29.700 0.004 0.000 0.737 61 E HN 0.442 8.806 8.360 0.007 0.000 0.464 65 Q N 0.000 119.797 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 65 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000