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 1ywh_1_L DATA FIRST_RESID 501 DATA SEQUENCE KSDXFXXYLW SSK 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.615 176.600 0.025 0.000 0.988 501 K CA 0.000 56.301 56.287 0.024 0.000 0.838 501 K CB 0.000 32.509 32.500 0.015 0.000 1.064 502 S N 1.248 116.967 115.700 0.031 0.000 2.913 502 S HA -0.115 4.355 4.470 -0.000 0.000 0.856 502 S C -0.584 174.053 174.600 0.062 0.000 0.913 502 S CA 0.166 58.390 58.200 0.040 0.000 1.428 502 S CB -0.149 63.068 63.200 0.029 0.000 1.022 502 S HN 0.718 nan 8.310 nan 0.000 0.260 509 L N -0.335 120.731 121.223 -0.262 0.000 2.042 509 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 509 L C 1.208 177.744 176.870 -0.558 0.000 1.076 509 L CA 2.368 56.931 54.840 -0.461 0.000 0.749 509 L CB -0.423 41.331 42.059 -0.508 0.000 0.893 509 L HN 0.447 nan 8.230 nan 0.000 0.432 510 W N -2.868 118.399 121.300 -0.055 0.000 3.107 510 W HA 0.191 4.851 4.660 0.000 0.000 0.293 510 W C 2.015 178.498 176.519 -0.060 0.000 1.239 510 W CA 0.433 57.754 57.345 -0.041 0.000 1.653 510 W CB 0.253 29.699 29.460 -0.023 0.000 1.068 510 W HN -0.052 nan 8.180 nan 0.000 0.615 511 S N -1.186 114.544 115.700 0.051 0.000 2.651 511 S HA 0.027 4.497 4.470 -0.000 0.000 0.259 511 S C 0.822 175.359 174.600 -0.106 0.000 1.073 511 S CA -0.136 58.054 58.200 -0.016 0.000 1.090 511 S CB -0.152 63.034 63.200 -0.023 0.000 1.042 511 S HN 0.038 nan 8.310 nan 0.000 0.581 512 S N 2.685 118.282 115.700 -0.171 0.000 2.572 512 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 512 S C -0.276 174.274 174.600 -0.084 0.000 1.341 512 S CA -0.206 57.871 58.200 -0.206 0.000 1.043 512 S CB 0.575 63.692 63.200 -0.139 0.000 0.887 512 S HN 0.280 nan 8.310 nan 0.000 0.516 513 K N 0.000 120.363 120.400 -0.062 0.000 0.000 513 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 513 K CA 0.000 56.271 56.287 -0.026 0.000 0.000 513 K CB 0.000 32.483 32.500 -0.029 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000