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 1juq_1_H DATA FIRST_RESID 306 DATA SEQUENCE RDDHLLPM 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 306 R HA 0.000 nan 4.340 nan 0.000 0.208 306 R C 0.000 176.269 176.300 -0.051 0.000 0.893 306 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 306 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 307 D N 1.522 121.896 120.400 -0.044 0.000 2.406 307 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 307 D C -0.203 176.030 176.300 -0.113 0.000 1.196 307 D CA 0.776 54.744 54.000 -0.053 0.000 0.881 307 D CB 0.703 41.489 40.800 -0.024 0.000 1.205 307 D HN 0.086 nan 8.370 nan 0.000 0.453 308 D N 0.431 120.765 120.400 -0.110 0.000 2.414 308 D HA 0.144 4.783 4.640 -0.000 0.000 0.259 308 D C 0.258 176.464 176.300 -0.158 0.000 1.269 308 D CA -0.018 53.871 54.000 -0.184 0.000 1.028 308 D CB 0.272 41.017 40.800 -0.092 0.000 1.093 308 D HN 0.416 nan 8.370 nan 0.000 0.545 309 H N -0.296 118.774 119.070 -0.000 0.000 2.508 309 H HA 0.242 4.798 4.556 -0.000 0.000 0.344 309 H C -0.128 175.200 175.328 -0.000 0.000 1.192 309 H CA -0.810 55.238 56.048 -0.000 0.000 1.290 309 H CB 0.666 30.428 29.762 -0.000 0.000 1.571 309 H HN 0.114 nan 8.280 nan 0.000 0.555 310 L N 1.522 122.830 121.223 0.141 0.000 2.490 310 L HA 0.006 4.346 4.340 -0.000 0.000 0.274 310 L C -0.024 176.884 176.870 0.063 0.000 1.201 310 L CA 0.257 55.139 54.840 0.071 0.000 0.869 310 L CB -0.188 41.898 42.059 0.044 0.000 1.123 310 L HN 0.422 nan 8.230 nan 0.000 0.484 311 L N 7.127 128.375 121.223 0.042 0.000 2.578 311 L HA 0.038 4.377 4.340 -0.000 0.000 0.279 311 L C -1.563 175.323 176.870 0.027 0.000 1.227 311 L CA -1.071 53.789 54.840 0.033 0.000 0.900 311 L CB -0.017 42.055 42.059 0.021 0.000 1.144 311 L HN 0.694 nan 8.230 nan 0.000 0.496 312 P HA 0.347 nan 4.420 nan 0.000 0.272 312 P C -0.495 176.812 177.300 0.012 0.000 1.254 312 P CA -0.312 62.799 63.100 0.018 0.000 0.795 312 P CB 0.788 32.499 31.700 0.019 0.000 1.022 313 M N 0.000 119.605 119.600 0.008 0.000 2.572 313 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 313 M CA 0.000 55.303 55.300 0.006 0.000 0.988 313 M CB 0.000 32.603 32.600 0.006 0.000 1.302 313 M HN 0.000 nan 8.290 nan 0.000 0.411