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 2b0f_1_B DATA FIRST_RESID 2 DATA SEQUENCE LEALFQ 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 2 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 2 L C 0.000 176.847 176.870 -0.038 0.000 1.165 2 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 2 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 3 E N 3.336 123.508 120.200 -0.046 0.000 2.546 3 E HA 0.263 4.568 4.350 -0.076 0.000 0.227 3 E C -1.268 175.284 176.600 -0.081 0.000 1.009 3 E CA -0.349 56.010 56.400 -0.069 0.000 0.813 3 E CB -0.008 29.651 29.700 -0.068 0.000 1.269 3 E HN 0.345 8.681 8.360 -0.040 0.000 0.432 4 A N 2.939 125.709 122.820 -0.084 0.000 2.340 4 A HA 0.065 4.347 4.320 -0.063 0.000 0.268 4 A C -0.768 176.728 177.584 -0.147 0.000 1.100 4 A CA -0.101 51.887 52.037 -0.081 0.000 0.803 4 A CB 0.826 19.798 19.000 -0.047 0.000 1.043 4 A HN 0.105 8.208 8.150 -0.077 0.000 0.488 5 L N -1.064 120.085 121.223 -0.123 0.000 2.344 5 L HA 0.368 4.499 4.340 -0.347 0.000 0.272 5 L C -0.479 176.338 176.870 -0.089 0.000 1.035 5 L CA -0.383 54.346 54.840 -0.185 0.000 0.807 5 L CB 1.764 43.763 42.059 -0.099 0.000 1.237 5 L HN -0.023 8.164 8.230 -0.072 0.000 0.442 6 F N 3.108 123.058 119.950 -0.000 0.000 2.553 6 F HA 0.005 4.532 4.527 -0.000 0.000 0.356 6 F C 0.138 175.938 175.800 -0.000 0.000 1.142 6 F CA 1.199 59.199 58.000 -0.000 0.000 1.322 6 F CB 0.419 39.419 39.000 -0.000 0.000 1.126 6 F HN 0.139 8.137 8.300 -0.504 0.000 0.599 7 Q N 0.000 119.920 119.800 0.200 0.000 2.315 7 Q HA 0.000 4.399 4.340 0.099 0.000 0.214 7 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 7 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 7 Q HN 0.000 8.397 8.270 0.211 0.000 0.481