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 1w0w_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRLPIFSRL 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 0.000 176.296 176.300 -0.006 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 2 R N 2.472 122.970 120.500 -0.003 0.000 2.500 2 R HA 0.342 4.683 4.340 0.001 0.000 0.275 2 R C -0.344 175.932 176.300 -0.039 0.000 1.051 2 R CA -0.910 55.185 56.100 -0.009 0.000 1.088 2 R CB 0.636 30.945 30.300 0.015 0.000 1.063 2 R HN 0.492 nan 8.270 nan 0.000 0.511 3 L N 5.075 126.261 121.223 -0.061 0.000 2.562 3 L HA 0.112 4.452 4.340 0.001 0.000 0.271 3 L C -1.639 175.097 176.870 -0.223 0.000 1.167 3 L CA -0.756 54.012 54.840 -0.120 0.000 0.917 3 L CB 0.619 42.608 42.059 -0.116 0.000 1.187 3 L HN 0.575 nan 8.230 nan 0.000 0.482 4 P HA 0.158 nan 4.420 nan 0.000 0.257 4 P C -0.117 176.749 177.300 -0.723 0.000 1.325 4 P CA 0.334 63.215 63.100 -0.365 0.000 0.850 4 P CB 0.071 31.678 31.700 -0.156 0.000 1.324 5 I N 0.306 120.446 120.570 -0.716 0.000 2.412 5 I HA 0.313 4.484 4.170 0.001 0.000 0.296 5 I C -0.396 175.255 176.117 -0.776 0.000 0.987 5 I CA -0.974 59.959 61.300 -0.612 0.000 1.180 5 I CB 1.134 38.974 38.000 -0.267 0.000 1.340 5 I HN -0.261 nan 8.210 nan 0.000 0.455 6 F N 3.868 123.818 119.950 -0.000 0.000 2.434 6 F HA 0.385 4.912 4.527 -0.000 0.000 0.355 6 F C 0.086 175.886 175.800 -0.000 0.000 1.115 6 F CA -0.608 57.392 58.000 -0.000 0.000 1.010 6 F CB 1.375 40.375 39.000 -0.000 0.000 1.234 6 F HN 0.233 nan 8.300 nan 0.000 0.439 7 S N 3.064 118.834 115.700 0.116 0.000 2.438 7 S HA 0.514 4.985 4.470 0.001 0.000 0.316 7 S C -0.030 174.612 174.600 0.071 0.000 1.084 7 S CA -0.853 57.388 58.200 0.068 0.000 1.107 7 S CB 0.855 64.072 63.200 0.028 0.000 0.981 7 S HN 0.519 nan 8.310 nan 0.000 0.466 8 R N 2.199 122.736 120.500 0.061 0.000 2.389 8 R HA 0.353 4.693 4.340 0.001 0.000 0.295 8 R C 0.329 176.648 176.300 0.032 0.000 1.075 8 R CA -0.288 55.840 56.100 0.047 0.000 1.005 8 R CB 0.289 30.612 30.300 0.038 0.000 0.987 8 R HN 0.565 nan 8.270 nan 0.000 0.452 9 L N 0.000 121.240 121.223 0.028 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.852 54.840 0.020 0.000 0.813 9 L CB 0.000 42.069 42.059 0.017 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502