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 2phk_1_B DATA FIRST_RESID 2 DATA SEQUENCE RQMSFRL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.018 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 Q N 2.003 121.819 119.800 0.026 0.000 2.337 3 Q HA 0.499 4.838 4.340 -0.000 0.000 0.270 3 Q C -0.514 175.516 176.000 0.050 0.000 1.043 3 Q CA -0.635 55.191 55.803 0.039 0.000 0.794 3 Q CB 2.685 31.450 28.738 0.046 0.000 1.281 3 Q HN 0.381 nan 8.270 nan 0.000 0.446 4 M N 0.658 120.298 119.600 0.066 0.000 2.649 4 M HA 0.448 4.928 4.480 -0.000 0.000 0.294 4 M C 0.397 176.774 176.300 0.128 0.000 1.206 4 M CA -0.744 54.602 55.300 0.076 0.000 0.928 4 M CB 1.453 34.093 32.600 0.066 0.000 1.571 4 M HN 0.606 nan 8.290 nan 0.000 0.501 5 S N 0.539 116.300 115.700 0.101 0.000 2.672 5 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 5 S C -0.723 173.982 174.600 0.175 0.000 1.207 5 S CA -0.662 57.590 58.200 0.087 0.000 1.002 5 S CB 0.912 64.103 63.200 -0.015 0.000 0.998 5 S HN 0.590 nan 8.310 nan 0.000 0.542 6 F N -1.702 118.248 119.950 -0.000 0.000 2.685 6 F HA 0.806 5.333 4.527 -0.000 0.000 0.315 6 F C -0.863 174.937 175.800 -0.000 0.000 1.126 6 F CA -1.307 56.693 58.000 -0.000 0.000 0.950 6 F CB 1.352 40.352 39.000 -0.000 0.000 1.360 6 F HN 0.441 nan 8.300 nan 0.000 0.469 7 R N 2.399 122.991 120.500 0.152 0.000 2.532 7 R HA 0.515 4.855 4.340 -0.000 0.000 0.297 7 R C -1.035 175.378 176.300 0.188 0.000 0.984 7 R CA -0.683 55.452 56.100 0.058 0.000 0.884 7 R CB 2.344 32.655 30.300 0.019 0.000 1.182 7 R HN 0.774 nan 8.270 nan 0.000 0.442 8 L N 0.000 121.329 121.223 0.177 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.935 54.840 0.159 0.000 0.813 8 L CB 0.000 42.159 42.059 0.166 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502