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 1q4q_1_T DATA FIRST_RESID 116 DATA SEQUENCE PPFISLN 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 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P C 0.000 177.256 177.300 -0.073 0.000 1.155 116 P CA 0.000 63.006 63.100 -0.156 0.000 0.800 116 P CB 0.000 31.647 31.700 -0.088 0.000 0.726 117 P HA 0.630 nan 4.420 nan 0.000 0.328 117 P C -0.865 176.423 177.300 -0.020 0.000 1.288 117 P CA -0.462 62.646 63.100 0.012 0.000 0.786 117 P CB 0.725 32.529 31.700 0.174 0.000 1.388 118 F N -0.675 119.275 119.950 -0.000 0.000 2.379 118 F HA 0.442 4.969 4.527 -0.000 0.000 0.332 118 F C 0.709 176.509 175.800 -0.000 0.000 1.096 118 F CA -1.069 56.931 58.000 -0.000 0.000 1.105 118 F CB 0.196 39.196 39.000 -0.000 0.000 1.189 118 F HN -0.006 nan 8.300 nan 0.000 0.515 119 I N 1.506 122.184 120.570 0.180 0.000 2.377 119 I HA 0.232 4.402 4.170 0.000 0.000 0.293 119 I C -0.048 176.117 176.117 0.080 0.000 0.987 119 I CA -1.005 60.356 61.300 0.103 0.000 1.185 119 I CB 1.761 39.797 38.000 0.061 0.000 1.341 119 I HN 0.661 nan 8.210 nan 0.000 0.455 120 S N 6.068 121.800 115.700 0.053 0.000 2.571 120 S HA 0.116 4.586 4.470 0.000 0.000 0.297 120 S C 0.677 175.293 174.600 0.026 0.000 1.234 120 S CA -0.517 57.701 58.200 0.030 0.000 1.120 120 S CB 0.325 63.535 63.200 0.016 0.000 0.923 120 S HN 0.437 nan 8.310 nan 0.000 0.504 121 L N 3.720 124.958 121.223 0.025 0.000 1.890 121 L HA 0.191 4.531 4.340 0.000 0.000 0.219 121 L C 1.430 178.308 176.870 0.013 0.000 1.104 121 L CA 1.423 56.275 54.840 0.021 0.000 0.792 121 L CB -1.259 40.813 42.059 0.021 0.000 0.887 121 L HN 0.625 nan 8.230 nan 0.000 0.432 122 N N 0.000 118.706 118.700 0.009 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.054 53.050 0.006 0.000 0.885 122 N CB 0.000 38.490 38.487 0.004 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667