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 2grm_1_E DATA FIRST_RESID 1 DATA SEQUENCE AITLIFI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 I N 2.111 122.682 120.570 0.001 0.000 2.692 2 I HA 0.199 4.369 4.170 0.000 0.000 0.285 2 I C 0.195 176.311 176.117 -0.002 0.000 1.191 2 I CA -0.271 61.027 61.300 -0.003 0.000 1.128 2 I CB 0.966 38.965 38.000 -0.001 0.000 1.585 2 I HN 0.595 nan 8.210 nan 0.000 0.558 3 T N 5.309 119.860 114.554 -0.005 0.000 2.891 3 T HA 0.102 4.452 4.350 0.000 0.000 0.296 3 T C 0.271 174.959 174.700 -0.021 0.000 1.025 3 T CA 0.401 62.499 62.100 -0.004 0.000 1.149 3 T CB 0.240 69.103 68.868 -0.009 0.000 1.007 3 T HN 0.268 nan 8.240 nan 0.000 0.528 4 L N 4.294 125.519 121.223 0.003 0.000 2.312 4 L HA 0.626 4.966 4.340 0.000 0.000 0.281 4 L C 0.130 176.950 176.870 -0.083 0.000 1.070 4 L CA -0.623 54.198 54.840 -0.031 0.000 0.805 4 L CB 1.213 43.352 42.059 0.134 0.000 1.174 4 L HN 0.589 nan 8.230 nan 0.000 0.434 5 I N 2.324 122.688 120.570 -0.343 0.000 2.533 5 I HA 0.361 4.531 4.170 0.000 0.000 0.290 5 I C -1.466 174.283 176.117 -0.613 0.000 1.056 5 I CA -0.359 60.767 61.300 -0.289 0.000 1.057 5 I CB 1.671 39.569 38.000 -0.169 0.000 1.240 5 I HN 0.451 nan 8.210 nan 0.000 0.423 6 F N 8.127 128.077 119.950 -0.000 0.000 2.646 6 F HA 0.337 4.864 4.527 -0.000 0.000 0.336 6 F C 0.689 176.489 175.800 -0.000 0.000 1.437 6 F CA -0.650 57.350 58.000 -0.000 0.000 1.142 6 F CB 0.401 39.401 39.000 -0.000 0.000 1.530 6 F HN 0.293 nan 8.300 nan 0.000 0.591 7 I N 0.000 120.621 120.570 0.086 0.000 2.984 7 I HA 0.000 4.170 4.170 0.000 0.000 0.288 7 I CA 0.000 61.337 61.300 0.062 0.000 1.566 7 I CB 0.000 38.013 38.000 0.022 0.000 1.214 7 I HN 0.000 nan 8.210 nan 0.000 0.494