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_S 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 0.000 177.237 177.300 -0.105 0.000 1.155 116 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 116 P CB 0.000 31.639 31.700 -0.101 0.000 0.726 117 P HA 0.472 nan 4.420 nan 0.000 0.275 117 P C -1.006 176.198 177.300 -0.162 0.000 1.266 117 P CA -0.196 62.897 63.100 -0.011 0.000 0.793 117 P CB 0.519 32.226 31.700 0.011 0.000 1.074 118 F N 0.033 119.983 119.950 -0.000 0.000 2.449 118 F HA 0.288 4.815 4.527 -0.000 0.000 0.342 118 F C 0.238 176.038 175.800 -0.000 0.000 1.127 118 F CA -0.708 57.292 58.000 -0.000 0.000 0.975 118 F CB 1.048 40.048 39.000 -0.000 0.000 1.146 118 F HN 0.058 nan 8.300 nan 0.000 0.444 119 I N 3.074 123.711 120.570 0.112 0.000 2.268 119 I HA 0.010 4.180 4.170 0.000 0.000 0.298 119 I C 0.911 177.087 176.117 0.099 0.000 1.185 119 I CA 0.121 61.466 61.300 0.075 0.000 1.548 119 I CB -0.733 37.283 38.000 0.026 0.000 1.492 119 I HN 0.513 nan 8.210 nan 0.000 0.711 120 S N 4.110 119.874 115.700 0.106 0.000 2.558 120 S HA -0.030 4.440 4.470 0.000 0.000 0.297 120 S C 1.347 175.980 174.600 0.054 0.000 1.283 120 S CA 0.187 58.434 58.200 0.078 0.000 1.044 120 S CB 0.648 63.879 63.200 0.051 0.000 0.789 120 S HN 0.503 nan 8.310 nan 0.000 0.500 121 L N 2.389 123.639 121.223 0.044 0.000 2.200 121 L HA 0.143 4.483 4.340 0.000 0.000 0.200 121 L C 1.491 178.374 176.870 0.022 0.000 1.072 121 L CA 0.245 55.104 54.840 0.032 0.000 0.787 121 L CB -0.635 41.442 42.059 0.030 0.000 0.957 121 L HN 0.665 nan 8.230 nan 0.000 0.459 122 N N 0.000 118.711 118.700 0.018 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.057 53.050 0.012 0.000 0.885 122 N CB 0.000 38.491 38.487 0.007 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667