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 3d1f_1_Q DATA FIRST_RESID 2 DATA SEQUENCE SEQVELEFD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 E N 0.578 120.771 120.200 -0.012 0.000 2.085 3 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 3 E C 0.627 177.219 176.600 -0.013 0.000 0.994 3 E CA 1.433 57.826 56.400 -0.011 0.000 0.801 3 E CB 0.095 29.790 29.700 -0.009 0.000 0.743 3 E HN 0.577 nan 8.360 nan 0.000 0.453 4 Q N 0.530 120.321 119.800 -0.015 0.000 2.290 4 Q HA 0.241 4.581 4.340 -0.000 0.000 0.259 4 Q C -1.388 174.596 176.000 -0.026 0.000 0.941 4 Q CA -0.514 55.278 55.803 -0.018 0.000 0.912 4 Q CB 1.758 30.487 28.738 -0.015 0.000 1.244 4 Q HN -0.033 nan 8.270 nan 0.000 0.441 5 V N 4.425 124.321 119.914 -0.030 0.000 2.583 5 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 5 V C 0.332 176.390 176.094 -0.060 0.000 1.051 5 V CA -0.478 61.797 62.300 -0.042 0.000 1.010 5 V CB 1.109 32.907 31.823 -0.041 0.000 0.988 5 V HN 0.776 nan 8.190 nan 0.000 0.478 6 E N 3.407 123.560 120.200 -0.079 0.000 2.301 6 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 6 E C -0.310 176.178 176.600 -0.187 0.000 1.030 6 E CA -0.521 55.808 56.400 -0.118 0.000 0.852 6 E CB 1.597 31.228 29.700 -0.115 0.000 1.060 6 E HN 0.481 nan 8.360 nan 0.000 0.401 7 L N 2.388 123.446 121.223 -0.274 0.000 2.490 7 L HA -0.037 4.303 4.340 -0.000 0.000 0.274 7 L C 0.983 177.474 176.870 -0.632 0.000 1.201 7 L CA 0.374 54.964 54.840 -0.416 0.000 0.869 7 L CB 0.102 41.868 42.059 -0.489 0.000 1.123 7 L HN 0.468 nan 8.230 nan 0.000 0.484 8 E N 3.313 123.259 120.200 -0.423 0.000 2.035 8 E HA 0.152 4.502 4.350 -0.000 0.000 0.271 8 E C -0.284 176.187 176.600 -0.214 0.000 0.953 8 E CA -0.417 55.794 56.400 -0.314 0.000 0.777 8 E CB 0.366 29.984 29.700 -0.137 0.000 1.104 8 E HN 0.470 nan 8.360 nan 0.000 0.408 9 F N 2.146 122.096 119.950 -0.000 0.000 2.804 9 F HA 0.057 4.584 4.527 -0.000 0.000 0.303 9 F C -0.029 175.771 175.800 -0.000 0.000 1.154 9 F CA -0.377 57.623 58.000 -0.000 0.000 1.401 9 F CB -0.058 38.942 39.000 -0.000 0.000 1.106 9 F HN 0.425 nan 8.300 nan 0.000 0.568 10 D N 0.000 120.468 120.400 0.113 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.042 54.000 0.070 0.000 0.868 10 D CB 0.000 40.841 40.800 0.068 0.000 0.688 10 D HN 0.000 nan 8.370 nan 0.000 0.683