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_Q 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 0.000 177.205 177.300 -0.158 0.000 1.155 116 P CA 0.000 63.037 63.100 -0.106 0.000 0.800 116 P CB 0.000 31.628 31.700 -0.121 0.000 0.726 117 P HA 0.284 nan 4.420 nan 0.000 0.271 117 P C -0.620 176.598 177.300 -0.137 0.000 1.238 117 P CA 0.138 63.198 63.100 -0.067 0.000 0.794 117 P CB 0.413 32.113 31.700 -0.000 0.000 0.959 118 F N -0.042 119.908 119.950 -0.000 0.000 2.379 118 F HA 0.335 4.862 4.527 -0.000 0.000 0.332 118 F C 0.479 176.279 175.800 -0.000 0.000 1.096 118 F CA -0.496 57.504 58.000 -0.000 0.000 1.105 118 F CB 0.738 39.738 39.000 -0.000 0.000 1.189 118 F HN 0.077 nan 8.300 nan 0.000 0.515 119 I N 2.019 122.722 120.570 0.223 0.000 2.331 119 I HA 0.114 4.283 4.170 -0.000 0.000 0.292 119 I C 0.138 176.331 176.117 0.127 0.000 0.998 119 I CA -0.009 61.366 61.300 0.126 0.000 1.267 119 I CB 1.533 39.580 38.000 0.078 0.000 1.386 119 I HN 0.383 nan 8.210 nan 0.000 0.476 120 S N 6.481 122.229 115.700 0.081 0.000 2.494 120 S HA 0.254 4.724 4.470 -0.000 0.000 0.312 120 S C 1.500 176.121 174.600 0.035 0.000 1.121 120 S CA -0.474 57.754 58.200 0.047 0.000 1.068 120 S CB -0.160 63.058 63.200 0.029 0.000 1.141 120 S HN 0.598 nan 8.310 nan 0.000 0.527 121 L N 3.822 125.065 121.223 0.034 0.000 2.034 121 L HA -0.158 4.182 4.340 -0.000 0.000 0.217 121 L C 0.928 177.807 176.870 0.015 0.000 1.077 121 L CA 1.217 56.072 54.840 0.025 0.000 0.769 121 L CB -0.427 41.645 42.059 0.021 0.000 0.890 121 L HN 0.636 nan 8.230 nan 0.000 0.435 122 N N 0.000 118.705 118.700 0.008 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 0.004 0.000 0.885 122 N CB 0.000 38.488 38.487 0.001 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667