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 1lb6_1_B DATA FIRST_RESID 601 DATA SEQUENCE KQEPQEIDF 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.603 176.600 0.004 0.000 0.988 601 K CA 0.000 56.289 56.287 0.004 0.000 0.838 601 K CB 0.000 32.502 32.500 0.004 0.000 1.064 602 Q N 3.084 122.887 119.800 0.005 0.000 2.300 602 Q HA 0.009 4.346 4.340 -0.004 0.000 0.280 602 Q C -0.791 175.214 176.000 0.007 0.000 1.033 602 Q CA 0.483 56.290 55.803 0.006 0.000 0.903 602 Q CB 0.721 29.464 28.738 0.008 0.000 1.195 602 Q HN 0.326 nan 8.270 nan 0.000 0.386 603 E N 5.590 125.794 120.200 0.007 0.000 2.166 603 E HA 0.372 4.720 4.350 -0.004 0.000 0.275 603 E C -2.043 174.563 176.600 0.010 0.000 0.941 603 E CA -1.808 54.597 56.400 0.008 0.000 0.784 603 E CB 1.149 30.852 29.700 0.005 0.000 1.115 603 E HN 0.670 nan 8.360 nan 0.000 0.399 604 P HA 0.111 nan 4.420 nan 0.000 0.272 604 P C -0.775 176.535 177.300 0.017 0.000 1.240 604 P CA -0.223 62.888 63.100 0.019 0.000 0.791 604 P CB 0.978 32.691 31.700 0.020 0.000 0.978 605 Q N -1.341 118.472 119.800 0.022 0.000 2.462 605 Q HA 0.422 4.760 4.340 -0.004 0.000 0.285 605 Q C -1.110 174.902 176.000 0.021 0.000 1.035 605 Q CA -1.030 54.781 55.803 0.013 0.000 0.799 605 Q CB 1.843 30.582 28.738 0.001 0.000 1.452 605 Q HN 0.503 nan 8.270 nan 0.000 0.404 606 E N 1.872 122.076 120.200 0.007 0.000 2.249 606 E HA 0.486 4.833 4.350 -0.004 0.000 0.280 606 E C -1.176 175.400 176.600 -0.041 0.000 1.016 606 E CA -0.530 55.876 56.400 0.010 0.000 0.830 606 E CB 0.920 30.623 29.700 0.007 0.000 1.081 606 E HN 0.546 nan 8.360 nan 0.000 0.395 607 I N 3.442 123.971 120.570 -0.067 0.000 2.533 607 I HA 0.158 4.326 4.170 -0.004 0.000 0.290 607 I C -0.690 175.202 176.117 -0.375 0.000 1.056 607 I CA -0.887 60.225 61.300 -0.313 0.000 1.057 607 I CB 1.979 39.624 38.000 -0.592 0.000 1.240 607 I HN 0.509 nan 8.210 nan 0.000 0.423 608 D N 6.641 126.837 120.400 -0.339 0.000 2.347 608 D HA 0.314 4.951 4.640 -0.004 0.000 0.235 608 D C -0.701 175.432 176.300 -0.279 0.000 1.149 608 D CA -0.059 53.837 54.000 -0.173 0.000 0.850 608 D CB 0.679 41.426 40.800 -0.089 0.000 1.061 608 D HN 0.081 nan 8.370 nan 0.000 0.487 609 F N 0.000 119.950 119.950 -0.000 0.000 2.286 609 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 609 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 609 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 609 F HN 0.000 nan 8.300 nan 0.000 0.574