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 2zsw_1_N DATA FIRST_RESID 1 DATA SEQUENCE RXYIFANI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.320 176.300 0.033 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.309 30.300 0.015 0.000 0.687 4 I N 6.476 126.532 120.570 -0.856 0.000 2.260 4 I HA 0.148 4.319 4.170 0.002 0.000 0.297 4 I C -0.520 175.054 176.117 -0.905 0.000 1.143 4 I CA -0.144 60.772 61.300 -0.640 0.000 1.271 4 I CB -0.430 37.324 38.000 -0.411 0.000 1.461 4 I HN 0.330 nan 8.210 nan 0.000 0.530 5 F N 4.057 123.782 119.950 -0.375 0.000 2.553 5 F HA 0.246 4.773 4.527 0.001 0.000 0.356 5 F C 1.181 176.902 175.800 -0.131 0.000 1.142 5 F CA -0.149 57.747 58.000 -0.173 0.000 1.322 5 F CB 0.448 39.465 39.000 0.029 0.000 1.126 5 F HN 0.421 nan 8.300 nan 0.000 0.599 6 A N 2.626 125.543 122.820 0.161 0.000 2.340 6 A HA 0.319 4.640 4.320 0.002 0.000 0.268 6 A C -0.117 177.538 177.584 0.117 0.000 1.100 6 A CA -0.778 51.322 52.037 0.105 0.000 0.803 6 A CB 0.003 19.073 19.000 0.116 0.000 1.043 6 A HN 0.849 nan 8.150 nan 0.000 0.488 7 N N 0.512 119.251 118.700 0.066 0.000 2.454 7 N HA 0.253 4.994 4.740 0.002 0.000 0.254 7 N C 0.513 176.054 175.510 0.052 0.000 1.228 7 N CA 0.012 53.091 53.050 0.048 0.000 0.900 7 N CB 0.565 39.069 38.487 0.029 0.000 1.089 7 N HN 0.678 nan 8.380 nan 0.000 0.449 8 I N 0.000 120.594 120.570 0.040 0.000 2.984 8 I HA 0.000 4.171 4.170 0.002 0.000 0.288 8 I CA 0.000 61.322 61.300 0.036 0.000 1.566 8 I CB 0.000 38.018 38.000 0.030 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494