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 2vlr_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 I N -0.491 120.063 120.570 -0.027 0.000 2.970 2 I HA 0.712 4.880 4.170 -0.002 0.000 0.310 2 I C 0.267 176.343 176.117 -0.069 0.000 1.010 2 I CA -1.158 60.111 61.300 -0.051 0.000 1.228 2 I CB 0.864 38.827 38.000 -0.062 0.000 1.433 2 I HN 0.393 nan 8.210 nan 0.000 0.573 3 L N 2.497 123.641 121.223 -0.130 0.000 2.514 3 L HA 0.119 4.457 4.340 -0.002 0.000 0.280 3 L C 1.519 178.285 176.870 -0.173 0.000 1.223 3 L CA 0.408 55.112 54.840 -0.228 0.000 0.864 3 L CB 0.634 42.405 42.059 -0.480 0.000 1.118 3 L HN 0.957 nan 8.230 nan 0.000 0.494 4 G N 2.784 111.539 108.800 -0.075 0.000 2.939 4 G HA2 0.078 4.037 3.960 -0.002 0.000 0.210 4 G HA3 0.078 4.037 3.960 -0.002 0.000 0.210 4 G C 0.030 175.015 174.900 0.141 0.000 1.160 4 G CA -0.089 45.044 45.100 0.054 0.000 0.770 4 G HN 0.483 nan 8.290 nan 0.000 0.543 5 F N 0.279 120.270 119.950 0.069 0.000 2.532 5 F HA 0.774 5.301 4.527 -0.001 0.000 0.321 5 F C -0.575 175.301 175.800 0.126 0.000 1.089 5 F CA -2.430 55.633 58.000 0.104 0.000 0.926 5 F CB 1.631 40.709 39.000 0.130 0.000 1.168 5 F HN 0.019 nan 8.300 nan 0.000 0.459 6 V N 1.007 121.033 119.914 0.186 0.000 2.914 6 V HA 0.907 5.026 4.120 -0.002 0.000 0.314 6 V C -1.375 174.817 176.094 0.164 0.000 1.084 6 V CA -1.306 60.972 62.300 -0.035 0.000 0.963 6 V CB 1.705 33.450 31.823 -0.129 0.000 1.025 6 V HN 1.076 nan 8.190 nan 0.000 0.432 7 F N 0.044 120.027 119.950 0.056 0.000 2.615 7 F HA 0.801 5.327 4.527 -0.001 0.000 0.312 7 F C 0.003 175.822 175.800 0.032 0.000 1.119 7 F CA -0.558 57.477 58.000 0.059 0.000 0.979 7 F CB 1.013 40.066 39.000 0.089 0.000 1.266 7 F HN 0.785 nan 8.300 nan 0.000 0.444 8 T N 1.245 115.884 114.554 0.142 0.000 2.913 8 T HA 0.571 4.920 4.350 -0.002 0.000 0.297 8 T C 0.212 174.991 174.700 0.132 0.000 1.029 8 T CA -0.664 61.482 62.100 0.077 0.000 1.104 8 T CB 0.943 69.846 68.868 0.058 0.000 0.964 8 T HN 0.714 nan 8.240 nan 0.000 0.532 9 L N 0.000 121.271 121.223 0.080 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 9 L CA 0.000 54.890 54.840 0.083 0.000 0.813 9 L CB 0.000 42.089 42.059 0.051 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502