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 2mip_1_G DATA FIRST_RESID 1 DATA SEQUENCE FVFLEI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.379 175.800 -0.702 0.000 0.967 1 F CA 0.000 57.699 58.000 -0.502 0.000 1.383 1 F CB 0.000 38.719 39.000 -0.469 0.000 1.145 2 V N 4.210 123.759 119.914 -0.608 0.000 2.293 2 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 2 V C -0.711 175.117 176.094 -0.442 0.000 1.021 2 V CA -0.405 61.648 62.300 -0.411 0.000 0.815 2 V CB 0.591 32.293 31.823 -0.202 0.000 1.025 2 V HN 0.532 nan 8.190 nan 0.000 0.448 3 F N 5.504 125.500 119.950 0.077 0.000 2.550 3 F HA 0.471 4.998 4.527 -0.000 0.000 0.312 3 F C 0.410 176.230 175.800 0.034 0.000 1.256 3 F CA -0.963 57.069 58.000 0.053 0.000 1.182 3 F CB 0.053 39.079 39.000 0.044 0.000 1.383 3 F HN 0.396 nan 8.300 nan 0.000 0.541 4 L N -1.024 120.263 121.223 0.107 0.000 2.476 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 4 L C 0.125 177.057 176.870 0.103 0.000 1.224 4 L CA 0.048 54.940 54.840 0.087 0.000 0.821 4 L CB 0.738 42.823 42.059 0.043 0.000 1.101 4 L HN 0.262 nan 8.230 nan 0.000 0.488 5 E N 2.788 123.032 120.200 0.073 0.000 2.343 5 E HA 0.382 4.732 4.350 -0.000 0.000 0.286 5 E C -1.608 175.017 176.600 0.042 0.000 0.915 5 E CA -0.576 55.861 56.400 0.063 0.000 0.784 5 E CB 1.885 31.622 29.700 0.063 0.000 1.251 5 E HN 0.814 nan 8.360 nan 0.000 0.407 6 I N 0.000 120.591 120.570 0.035 0.000 2.984 6 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 6 I CA 0.000 61.315 61.300 0.025 0.000 1.566 6 I CB 0.000 38.013 38.000 0.021 0.000 1.214 6 I HN 0.000 nan 8.210 nan 0.000 0.494