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 2j7i_1_C DATA FIRST_RESID 325 DATA SEQUENCE GPPLPRPRV 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 325 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 325 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 325 G C 0.000 174.900 174.900 -0.000 0.000 0.946 325 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 326 P HA 0.132 4.552 4.420 -0.000 0.000 0.250 326 P C -2.019 175.281 177.300 -0.000 0.000 1.161 326 P CA -0.418 62.682 63.100 -0.000 0.000 0.863 326 P CB -0.434 31.266 31.700 -0.000 0.000 0.827 327 P HA -0.011 4.409 4.420 -0.000 0.000 0.267 327 P C -0.268 177.032 177.300 -0.000 0.000 1.175 327 P CA 0.546 63.646 63.100 -0.000 0.000 0.763 327 P CB 0.371 32.071 31.700 -0.000 0.000 0.795 328 L N 4.408 125.631 121.223 -0.000 0.000 2.385 328 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 328 L C -1.910 174.960 176.870 -0.000 0.000 0.990 328 L CA -1.890 52.950 54.840 -0.000 0.000 0.821 328 L CB 2.071 44.130 42.059 -0.000 0.000 1.279 328 L HN 0.395 8.625 8.230 -0.000 0.000 0.412 329 P HA 0.137 4.557 4.420 -0.000 0.000 0.276 329 P C -0.666 176.634 177.300 -0.000 0.000 1.253 329 P CA -0.548 62.552 63.100 -0.000 0.000 0.766 329 P CB 0.814 32.514 31.700 -0.000 0.000 0.845 330 R N 5.558 126.058 120.500 -0.000 0.000 2.522 330 R HA 0.144 4.484 4.340 -0.000 0.000 0.284 330 R C -1.531 174.769 176.300 -0.000 0.000 1.032 330 R CA -0.909 55.191 56.100 -0.000 0.000 1.049 330 R CB -0.237 30.063 30.300 -0.000 0.000 0.956 330 R HN 0.401 8.671 8.270 -0.000 0.000 0.422 331 P HA -0.005 4.415 4.420 -0.000 0.000 0.269 331 P C -0.885 176.415 177.300 -0.000 0.000 1.217 331 P CA 0.144 63.244 63.100 -0.000 0.000 0.783 331 P CB 0.518 32.218 31.700 -0.000 0.000 0.898 332 R N 0.803 121.303 120.500 -0.000 0.000 2.459 332 R HA 0.387 4.727 4.340 -0.000 0.000 0.281 332 R C 0.424 176.724 176.300 -0.000 0.000 1.050 332 R CA -0.514 55.586 56.100 -0.000 0.000 1.055 332 R CB 0.693 30.993 30.300 -0.000 0.000 1.045 332 R HN 0.610 8.880 8.270 -0.000 0.000 0.495 333 V N 0.000 119.914 119.914 -0.000 0.000 2.409 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 333 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 333 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 333 V HN 0.000 8.190 8.190 -0.000 0.000 0.556