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 1ymt_1_B DATA FIRST_RESID 17 DATA SEQUENCE RPTILYALLS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.228 176.300 -0.120 0.000 0.893 17 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 17 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 18 P HA 0.349 nan 4.420 nan 0.000 0.268 18 P C -0.833 176.465 177.300 -0.003 0.000 1.204 18 P CA -0.108 62.957 63.100 -0.057 0.000 0.768 18 P CB 0.956 32.653 31.700 -0.006 0.000 0.842 19 T N -1.736 112.849 114.554 0.052 0.000 2.883 19 T HA 0.470 4.820 4.350 0.000 0.000 0.296 19 T C 1.100 175.859 174.700 0.099 0.000 1.117 19 T CA -0.883 61.255 62.100 0.064 0.000 1.006 19 T CB 0.859 69.763 68.868 0.060 0.000 1.191 19 T HN 0.138 nan 8.240 nan 0.000 0.508 20 I N 0.577 121.185 120.570 0.064 0.000 2.226 20 I HA -0.096 4.074 4.170 0.000 0.000 0.245 20 I C 2.404 178.558 176.117 0.062 0.000 1.100 20 I CA 1.104 62.437 61.300 0.055 0.000 1.374 20 I CB -0.412 37.608 38.000 0.033 0.000 1.057 20 I HN 0.524 nan 8.210 nan 0.000 0.413 21 L N 0.347 121.610 121.223 0.067 0.000 2.042 21 L HA -0.286 4.054 4.340 0.000 0.000 0.210 21 L C 2.519 179.439 176.870 0.083 0.000 1.076 21 L CA 1.955 56.832 54.840 0.062 0.000 0.749 21 L CB -0.935 41.161 42.059 0.062 0.000 0.893 21 L HN 0.248 nan 8.230 nan 0.000 0.432 22 Y N 0.015 120.315 120.300 -0.000 0.000 2.224 22 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 22 Y C 2.343 178.243 175.900 -0.000 0.000 1.146 22 Y CA 1.644 59.744 58.100 -0.000 0.000 1.182 22 Y CB -0.478 37.982 38.460 -0.000 0.000 0.983 22 Y HN 0.257 nan 8.280 nan 0.000 0.524 23 A N 0.172 123.026 122.820 0.056 0.000 1.972 23 A HA -0.129 4.191 4.320 0.000 0.000 0.219 23 A C 2.208 179.743 177.584 -0.082 0.000 1.169 23 A CA 1.692 53.715 52.037 -0.024 0.000 0.635 23 A CB -1.041 17.986 19.000 0.045 0.000 0.810 23 A HN 0.553 nan 8.150 nan 0.000 0.446 24 L N -0.992 120.199 121.223 -0.053 0.000 2.141 24 L HA -0.085 4.255 4.340 0.000 0.000 0.209 24 L C 2.202 179.020 176.870 -0.088 0.000 1.094 24 L CA 0.760 55.568 54.840 -0.053 0.000 0.763 24 L CB -0.370 41.674 42.059 -0.025 0.000 0.908 24 L HN 0.349 nan 8.230 nan 0.000 0.437 25 L N -1.600 119.540 121.223 -0.138 0.000 2.375 25 L HA 0.069 4.409 4.340 0.000 0.000 0.215 25 L C 1.298 178.036 176.870 -0.221 0.000 1.108 25 L CA -0.133 54.614 54.840 -0.156 0.000 0.830 25 L CB 0.021 41.997 42.059 -0.138 0.000 0.959 25 L HN 0.100 nan 8.230 nan 0.000 0.457 26 S N 0.000 115.500 115.700 -0.334 0.000 2.498 26 S HA 0.000 4.470 4.470 0.000 0.000 0.327 26 S CA 0.000 58.011 58.200 -0.315 0.000 1.107 26 S CB 0.000 62.916 63.200 -0.473 0.000 0.593 26 S HN 0.000 nan 8.310 nan 0.000 0.517