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 2zdv_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEEX L 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 54 G C 0.000 174.984 174.900 0.140 0.000 0.946 54 G CA 0.000 45.224 45.100 0.207 0.000 0.502 55 D N 0.475 120.910 120.400 0.060 0.000 2.325 55 D HA 0.190 4.829 4.640 -0.002 0.000 0.225 55 D C 0.150 176.302 176.300 -0.248 0.000 1.096 55 D CA -0.612 53.315 54.000 -0.121 0.000 0.844 55 D CB -0.169 40.508 40.800 -0.206 0.000 0.925 55 D HN 0.225 nan 8.370 nan 0.000 0.513 56 F N 1.823 121.773 119.950 -0.000 0.000 2.438 56 F HA 0.149 4.676 4.527 -0.000 0.000 0.356 56 F C 1.263 177.063 175.800 -0.000 0.000 1.099 56 F CA -0.818 57.182 58.000 -0.000 0.000 1.185 56 F CB 0.716 39.716 39.000 -0.000 0.000 1.115 56 F HN -0.192 nan 8.300 nan 0.000 0.526 57 E N 2.590 122.854 120.200 0.108 0.000 2.414 57 E HA 0.200 4.549 4.350 -0.002 0.000 0.263 57 E C 0.238 176.897 176.600 0.099 0.000 1.000 57 E CA -0.226 56.218 56.400 0.073 0.000 0.914 57 E CB 0.585 30.309 29.700 0.039 0.000 0.948 57 E HN 0.722 nan 8.360 nan 0.000 0.444 58 E N 4.620 124.860 120.200 0.067 0.000 2.568 58 E HA 0.049 4.398 4.350 -0.002 0.000 0.262 58 E C 0.272 176.901 176.600 0.047 0.000 0.961 58 E CA 0.787 57.219 56.400 0.053 0.000 0.945 58 E CB -0.189 29.532 29.700 0.035 0.000 0.924 58 E HN 0.511 nan 8.360 nan 0.000 0.467 59 I N -0.859 119.734 120.570 0.040 0.000 2.664 59 I HA 0.681 4.850 4.170 -0.002 0.000 0.308 59 I C -2.268 173.861 176.117 0.020 0.000 0.984 59 I CA -2.668 58.651 61.300 0.031 0.000 1.213 59 I CB 1.583 39.599 38.000 0.026 0.000 1.379 59 I HN 0.223 nan 8.210 nan 0.000 0.501 60 P HA -0.010 nan 4.420 nan 0.000 0.261 60 P C 0.588 177.893 177.300 0.008 0.000 1.183 60 P CA 0.104 63.211 63.100 0.011 0.000 0.761 60 P CB 0.491 32.197 31.700 0.010 0.000 0.785 61 E N 2.672 122.877 120.200 0.007 0.000 2.187 61 E HA -0.268 4.081 4.350 -0.002 0.000 0.199 61 E C 0.043 176.644 176.600 0.003 0.000 1.004 61 E CA 1.080 57.483 56.400 0.005 0.000 0.813 61 E CB -0.124 29.579 29.700 0.005 0.000 0.736 61 E HN 0.594 nan 8.360 nan 0.000 0.468 64 L N 0.000 121.221 121.223 -0.004 0.000 0.000 64 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 64 L CA 0.000 54.836 54.840 -0.006 0.000 0.000 64 L CB 0.000 42.056 42.059 -0.004 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000