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_M 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 0.000 177.249 177.300 -0.085 0.000 1.155 116 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 116 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 117 P HA 0.317 nan 4.420 nan 0.000 0.271 117 P C -0.486 176.830 177.300 0.028 0.000 1.216 117 P CA -0.036 63.097 63.100 0.054 0.000 0.776 117 P CB 0.283 32.026 31.700 0.071 0.000 0.881 118 F N 1.554 121.504 119.950 -0.000 0.000 2.590 118 F HA 0.040 4.567 4.527 -0.000 0.000 0.389 118 F C 0.931 176.731 175.800 -0.000 0.000 1.049 118 F CA 0.169 58.169 58.000 -0.000 0.000 1.199 118 F CB -0.324 38.676 39.000 -0.000 0.000 1.058 118 F HN 0.169 nan 8.300 nan 0.000 0.556 119 I N 3.382 124.012 120.570 0.099 0.000 2.389 119 I HA -0.014 4.156 4.170 0.000 0.000 0.295 119 I C 0.626 176.800 176.117 0.094 0.000 1.117 119 I CA 0.296 61.638 61.300 0.071 0.000 1.317 119 I CB 0.211 38.226 38.000 0.025 0.000 1.431 119 I HN 0.521 nan 8.210 nan 0.000 0.521 120 S N 6.193 121.947 115.700 0.089 0.000 2.544 120 S HA 0.091 4.561 4.470 0.000 0.000 0.290 120 S C 1.246 175.876 174.600 0.049 0.000 1.276 120 S CA -0.313 57.928 58.200 0.070 0.000 1.075 120 S CB 0.254 63.482 63.200 0.047 0.000 0.849 120 S HN 0.573 nan 8.310 nan 0.000 0.494 121 L N 3.910 125.161 121.223 0.046 0.000 2.610 121 L HA 0.240 4.580 4.340 0.000 0.000 0.232 121 L C 0.723 177.607 176.870 0.023 0.000 1.149 121 L CA 0.061 54.921 54.840 0.033 0.000 0.872 121 L CB -0.662 41.417 42.059 0.033 0.000 0.992 121 L HN 0.603 nan 8.230 nan 0.000 0.447 122 N N 0.000 118.713 118.700 0.022 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.059 53.050 0.015 0.000 0.885 122 N CB 0.000 38.494 38.487 0.012 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667