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 1wbz_1_P DATA FIRST_RESID 1 DATA SEQUENCE SSYRRPVGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 S N 4.033 119.759 115.700 0.043 0.000 2.592 2 S HA 0.539 5.009 4.470 0.000 0.000 0.271 2 S C -0.275 174.383 174.600 0.097 0.000 1.326 2 S CA -0.487 57.754 58.200 0.069 0.000 1.024 2 S CB 0.420 63.650 63.200 0.049 0.000 0.921 2 S HN 0.887 nan 8.310 nan 0.000 0.527 3 Y N 1.636 121.936 120.300 -0.000 0.000 2.411 3 Y HA 0.363 4.913 4.550 -0.000 0.000 0.333 3 Y C 0.499 176.399 175.900 -0.000 0.000 1.186 3 Y CA -0.546 57.554 58.100 -0.000 0.000 1.381 3 Y CB 0.659 39.119 38.460 -0.000 0.000 1.273 3 Y HN 0.843 nan 8.280 nan 0.000 0.546 4 R N 6.601 126.674 120.500 -0.712 0.000 2.310 4 R HA 0.322 4.662 4.340 0.000 0.000 0.316 4 R C -0.813 174.952 176.300 -0.892 0.000 1.004 4 R CA -0.832 54.911 56.100 -0.594 0.000 0.900 4 R CB 0.430 30.551 30.300 -0.298 0.000 1.152 4 R HN 0.865 nan 8.270 nan 0.000 0.513 5 R N 5.625 125.722 120.500 -0.672 0.000 2.421 5 R HA 0.106 4.446 4.340 0.000 0.000 0.305 5 R C -1.525 174.669 176.300 -0.177 0.000 1.039 5 R CA -0.941 54.956 56.100 -0.339 0.000 1.003 5 R CB 0.698 31.007 30.300 0.015 0.000 0.959 5 R HN 0.499 nan 8.270 nan 0.000 0.427 6 P HA 0.029 nan 4.420 nan 0.000 0.261 6 P C -0.273 177.015 177.300 -0.021 0.000 1.268 6 P CA 0.137 63.197 63.100 -0.066 0.000 0.833 6 P CB 0.546 32.215 31.700 -0.052 0.000 1.231 7 V N 0.185 120.102 119.914 0.004 0.000 2.628 7 V HA 0.774 4.894 4.120 0.000 0.000 0.306 7 V C 0.217 176.320 176.094 0.015 0.000 1.045 7 V CA -0.718 61.590 62.300 0.014 0.000 0.905 7 V CB 1.628 33.467 31.823 0.027 0.000 0.997 7 V HN 0.155 nan 8.190 nan 0.000 0.436 8 G N 5.083 113.889 108.800 0.010 0.000 2.569 8 G HA2 0.425 4.385 3.960 0.000 0.000 0.249 8 G HA3 0.425 4.385 3.960 0.000 0.000 0.249 8 G C 0.051 174.960 174.900 0.015 0.000 1.216 8 G CA -0.605 44.500 45.100 0.009 0.000 0.845 8 G HN 0.822 nan 8.290 nan 0.000 0.568 9 I N 0.000 120.579 120.570 0.014 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.309 61.300 0.015 0.000 1.566 9 I CB 0.000 38.008 38.000 0.014 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494