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 1hhi_1_C DATA FIRST_RESID 1 DATA SEQUENCE GILGFVFTL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 I N 0.026 120.587 120.570 -0.015 0.000 3.327 2 I HA 0.465 4.635 4.170 -0.000 0.000 0.280 2 I C 0.531 176.631 176.117 -0.028 0.000 1.207 2 I CA -0.718 60.563 61.300 -0.032 0.000 1.280 2 I CB 0.415 38.385 38.000 -0.050 0.000 1.417 2 I HN 0.360 nan 8.210 nan 0.000 0.639 3 L N 2.240 123.423 121.223 -0.067 0.000 2.514 3 L HA 0.038 4.378 4.340 -0.000 0.000 0.280 3 L C 1.572 178.412 176.870 -0.051 0.000 1.223 3 L CA 0.511 55.294 54.840 -0.094 0.000 0.864 3 L CB 0.598 42.481 42.059 -0.294 0.000 1.118 3 L HN 0.935 nan 8.230 nan 0.000 0.494 4 G N 3.056 111.901 108.800 0.074 0.000 2.777 4 G HA2 0.044 4.004 3.960 -0.000 0.000 0.211 4 G HA3 0.044 4.004 3.960 -0.000 0.000 0.211 4 G C 0.053 175.079 174.900 0.209 0.000 1.149 4 G CA -0.036 45.142 45.100 0.130 0.000 0.785 4 G HN 0.502 nan 8.290 nan 0.000 0.536 5 F N -0.117 119.858 119.950 0.042 0.000 2.611 5 F HA 0.807 5.334 4.527 -0.000 0.000 0.324 5 F C -0.571 175.235 175.800 0.010 0.000 1.061 5 F CA -2.366 55.668 58.000 0.057 0.000 0.954 5 F CB 1.499 40.569 39.000 0.115 0.000 1.301 5 F HN 0.044 nan 8.300 nan 0.000 0.482 6 V N -0.120 119.816 119.914 0.036 0.000 3.102 6 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 6 V C -1.392 174.707 176.094 0.009 0.000 1.135 6 V CA -1.338 60.794 62.300 -0.280 0.000 1.022 6 V CB 1.726 33.415 31.823 -0.223 0.000 1.056 6 V HN 1.137 nan 8.190 nan 0.000 0.436 7 F N -0.770 119.209 119.950 0.048 0.000 2.641 7 F HA 0.856 5.383 4.527 -0.000 0.000 0.308 7 F C -0.152 175.667 175.800 0.032 0.000 1.105 7 F CA -0.579 57.466 58.000 0.076 0.000 0.964 7 F CB 1.163 40.235 39.000 0.120 0.000 1.294 7 F HN 0.756 nan 8.300 nan 0.000 0.442 8 T N 0.363 115.027 114.554 0.184 0.000 2.929 8 T HA 0.694 5.044 4.350 -0.000 0.000 0.284 8 T C 0.192 174.984 174.700 0.152 0.000 1.014 8 T CA -0.888 61.271 62.100 0.099 0.000 1.051 8 T CB 1.439 70.339 68.868 0.054 0.000 1.028 8 T HN 0.762 nan 8.240 nan 0.000 0.485 9 L N 0.000 121.286 121.223 0.105 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.896 54.840 0.094 0.000 0.813 9 L CB 0.000 42.094 42.059 0.058 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502