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_R 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 0.000 177.214 177.300 -0.143 0.000 1.155 116 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 116 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 117 P HA 0.612 nan 4.420 nan 0.000 0.298 117 P C -1.215 175.954 177.300 -0.218 0.000 1.253 117 P CA -0.595 62.414 63.100 -0.152 0.000 1.115 117 P CB 1.667 33.344 31.700 -0.039 0.000 1.592 118 F N -0.365 119.585 119.950 -0.000 0.000 2.371 118 F HA 0.425 4.952 4.527 -0.000 0.000 0.329 118 F C 0.803 176.603 175.800 -0.000 0.000 1.107 118 F CA -0.393 57.607 58.000 -0.000 0.000 1.137 118 F CB 0.986 39.986 39.000 -0.000 0.000 1.214 118 F HN -0.002 nan 8.300 nan 0.000 0.536 119 I N 1.659 122.377 120.570 0.247 0.000 2.406 119 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 119 I C -0.396 175.790 176.117 0.116 0.000 0.999 119 I CA -0.606 60.773 61.300 0.131 0.000 1.124 119 I CB 1.887 39.936 38.000 0.081 0.000 1.289 119 I HN 0.417 nan 8.210 nan 0.000 0.441 120 S N 6.260 122.004 115.700 0.072 0.000 2.439 120 S HA 0.332 4.802 4.470 -0.000 0.000 0.282 120 S C 1.067 175.687 174.600 0.032 0.000 1.170 120 S CA -0.564 57.660 58.200 0.041 0.000 1.054 120 S CB 0.455 63.671 63.200 0.026 0.000 0.956 120 S HN 0.590 nan 8.310 nan 0.000 0.490 121 L N 4.317 125.556 121.223 0.028 0.000 2.201 121 L HA 0.088 4.428 4.340 -0.000 0.000 0.212 121 L C 0.902 177.781 176.870 0.014 0.000 1.105 121 L CA 0.562 55.415 54.840 0.022 0.000 0.775 121 L CB -0.323 41.748 42.059 0.020 0.000 0.913 121 L HN 0.632 nan 8.230 nan 0.000 0.440 122 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 53.053 53.050 0.005 0.000 0.885 122 N CB 0.000 38.488 38.487 0.002 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667