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 1n4q_1_P DATA FIRST_RESID 407 DATA SEQUENCE KCVIL 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 407 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 407 K C 0.000 176.600 176.600 -0.000 0.000 0.988 407 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 407 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 408 C N 3.058 122.358 119.300 -0.000 0.000 2.386 408 C HA 0.389 4.849 4.460 -0.000 0.000 0.318 408 C C -0.463 174.527 174.990 -0.000 0.000 1.128 408 C CA -0.708 58.310 59.018 -0.000 0.000 1.438 408 C CB 0.387 28.127 27.740 -0.000 0.000 1.987 408 C HN 0.396 8.626 8.230 -0.000 0.000 0.426 409 V N 6.219 126.133 119.914 -0.000 0.000 2.389 409 V HA 0.165 4.285 4.120 -0.000 0.000 0.264 409 V C 1.015 177.109 176.094 -0.000 0.000 1.049 409 V CA 0.348 62.648 62.300 -0.000 0.000 0.932 409 V CB 0.578 32.401 31.823 -0.000 0.000 1.011 409 V HN 0.858 9.047 8.190 -0.000 0.000 0.475 410 I N 2.702 123.272 120.570 -0.000 0.000 4.018 410 I HA 0.454 4.624 4.170 -0.000 0.000 0.337 410 I C 0.166 176.283 176.117 -0.000 0.000 1.327 410 I CA 0.448 61.748 61.300 -0.000 0.000 1.100 410 I CB 0.148 38.148 38.000 -0.000 0.000 1.025 410 I HN 0.352 8.562 8.210 -0.000 0.000 0.396 411 L N 0.000 121.223 121.223 -0.000 0.000 0.000 411 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 411 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 411 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 411 L HN 0.000 8.230 8.230 -0.000 0.000 0.000