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 1n4s_1_P DATA FIRST_RESID 408 DATA SEQUENCE CVIL 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 408 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 408 C C 0.000 174.990 174.990 -0.000 0.000 1.270 408 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 408 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 409 V N 3.732 123.646 119.914 -0.000 0.000 2.490 409 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 409 V C 1.421 177.515 176.094 -0.000 0.000 1.061 409 V CA 2.535 64.835 62.300 -0.000 0.000 1.064 409 V CB -0.594 31.229 31.823 -0.000 0.000 0.670 409 V HN 0.931 9.121 8.190 -0.000 0.000 0.461 410 I N -3.282 117.288 120.570 -0.000 0.000 3.976 410 I HA 0.523 4.693 4.170 -0.000 0.000 0.337 410 I C 0.382 176.499 176.117 -0.000 0.000 1.359 410 I CA -0.029 61.271 61.300 -0.000 0.000 1.098 410 I CB 0.181 38.181 38.000 -0.000 0.000 1.027 410 I HN 0.178 8.388 8.210 -0.000 0.000 0.394 411 L N 0.000 121.223 121.223 -0.000 0.000 2.949 411 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 411 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 411 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 411 L HN 0.000 8.230 8.230 -0.000 0.000 0.502