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 3c3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMXQIEXKLE XILSXLYHXE NEXARIXKLL XE 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 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.302 30.300 0.002 0.000 0.687 5 I N 1.741 122.314 120.570 0.006 0.000 2.202 5 I HA -0.428 3.746 4.170 0.006 0.000 0.242 5 I C -0.064 176.058 176.117 0.008 0.000 1.091 5 I CA 3.386 64.689 61.300 0.006 0.000 1.368 5 I CB 0.700 38.703 38.000 0.005 0.000 1.058 5 I HN -0.054 8.159 8.210 0.005 0.000 0.410 9 L N 0.442 121.674 121.223 0.015 0.000 2.141 9 L HA -0.174 4.174 4.340 0.014 0.000 0.209 9 L C 0.189 177.075 176.870 0.026 0.000 1.094 9 L CA 1.972 56.822 54.840 0.016 0.000 0.763 9 L CB 0.164 42.231 42.059 0.013 0.000 0.908 9 L HN 0.031 8.269 8.230 0.013 0.000 0.437 13 L N 1.169 122.414 121.223 0.037 0.000 2.056 13 L HA -0.129 4.193 4.340 -0.031 0.000 0.207 13 L C 0.028 176.977 176.870 0.131 0.000 1.078 13 L CA 1.718 56.580 54.840 0.037 0.000 0.749 13 L CB 0.574 42.676 42.059 0.071 0.000 0.901 13 L HN -0.137 8.118 8.230 0.041 0.000 0.433 17 Y N -0.986 119.342 120.300 0.047 0.000 2.314 17 Y HA -0.271 4.297 4.550 0.029 0.000 0.293 17 Y C 0.148 176.095 175.900 0.078 0.000 1.129 17 Y CA 2.285 60.414 58.100 0.048 0.000 1.201 17 Y CB 0.712 39.199 38.460 0.044 0.000 0.999 17 Y HN -0.320 8.034 8.280 0.123 0.000 0.541 21 N N 1.138 119.858 118.700 0.035 0.000 2.084 21 N HA -0.241 4.527 4.740 0.047 0.000 0.190 21 N C 0.429 175.924 175.510 -0.025 0.000 1.030 21 N CA 2.049 55.118 53.050 0.030 0.000 0.849 21 N CB 0.948 39.492 38.487 0.095 0.000 1.012 21 N HN -0.206 8.206 8.380 0.054 0.000 0.423 25 R N -0.308 120.190 120.500 -0.004 0.000 2.100 25 R HA 0.009 4.351 4.340 0.003 0.000 0.220 25 R C 1.051 177.347 176.300 -0.005 0.000 1.091 25 R CA 1.677 57.776 56.100 -0.002 0.000 0.986 25 R CB 0.936 31.236 30.300 -0.000 0.000 0.888 25 R HN -0.393 7.872 8.270 -0.009 0.000 0.444 29 L N 0.951 122.174 121.223 -0.000 0.000 2.270 29 L HA -0.051 4.289 4.340 0.000 0.000 0.210 29 L C 0.797 177.667 176.870 -0.001 0.000 1.104 29 L CA 1.320 56.159 54.840 -0.001 0.000 0.804 29 L CB 0.678 42.736 42.059 -0.001 0.000 0.937 29 L HN -0.308 7.827 8.230 -0.001 0.094 0.450 32 E N 0.000 120.200 120.200 -0.001 0.000 0.000 32 E HA 0.000 4.355 4.350 0.008 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 8.359 8.360 -0.001 0.000 0.000