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 1qhr_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.068 176.300 -0.387 0.000 2.045 55 D CA 0.000 53.883 54.000 -0.195 0.000 0.868 55 D CB 0.000 40.608 40.800 -0.321 0.000 0.688 56 F N 2.733 122.683 119.950 -0.000 0.000 2.412 56 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 56 F C 1.219 177.020 175.800 -0.000 0.000 1.102 56 F CA -0.311 57.689 58.000 -0.000 0.000 1.196 56 F CB 0.688 39.688 39.000 -0.000 0.000 1.144 56 F HN -0.217 nan 8.300 nan 0.000 0.541 57 E N 1.779 122.025 120.200 0.076 0.000 2.437 57 E HA -0.044 4.306 4.350 0.000 0.000 0.263 57 E C -0.500 176.158 176.600 0.096 0.000 1.030 57 E CA -0.548 55.892 56.400 0.066 0.000 0.934 57 E CB 0.520 30.244 29.700 0.040 0.000 0.943 57 E HN 0.483 nan 8.360 nan 0.000 0.444 58 E N 2.691 122.928 120.200 0.062 0.000 2.558 58 E HA 0.015 4.365 4.350 0.000 0.000 0.255 58 E C -0.025 176.603 176.600 0.046 0.000 0.968 58 E CA 0.426 56.857 56.400 0.052 0.000 0.939 58 E CB -0.018 29.701 29.700 0.033 0.000 0.921 58 E HN 0.354 nan 8.360 nan 0.000 0.477 59 I N -0.401 120.194 120.570 0.042 0.000 2.664 59 I HA 0.551 4.721 4.170 0.000 0.000 0.308 59 I C -1.941 174.188 176.117 0.019 0.000 0.984 59 I CA -2.810 58.508 61.300 0.030 0.000 1.213 59 I CB 0.788 38.803 38.000 0.024 0.000 1.379 59 I HN 0.216 nan 8.210 nan 0.000 0.501 60 P HA -0.001 nan 4.420 nan 0.000 0.262 60 P C 0.168 177.472 177.300 0.007 0.000 1.182 60 P CA 0.042 63.148 63.100 0.010 0.000 0.761 60 P CB 0.440 32.145 31.700 0.009 0.000 0.795 61 E N 2.159 122.363 120.200 0.006 0.000 2.515 61 E HA -0.119 4.231 4.350 0.000 0.000 0.201 61 E C 0.558 177.160 176.600 0.002 0.000 1.071 61 E CA 0.161 56.563 56.400 0.004 0.000 0.880 61 E CB 0.026 29.728 29.700 0.004 0.000 0.828 61 E HN 0.555 nan 8.360 nan 0.000 0.540 64 L N 0.000 121.220 121.223 -0.005 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502