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 1xf5_1_Q DATA FIRST_RESID 29 DATA SEQUENCE QIVGGVYL 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 29 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 29 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 30 I N 1.644 122.222 120.570 0.013 0.000 3.076 30 I HA 0.791 4.961 4.170 -0.000 0.000 0.313 30 I C -0.201 175.954 176.117 0.064 0.000 1.053 30 I CA -1.424 59.894 61.300 0.030 0.000 1.048 30 I CB 2.023 40.055 38.000 0.055 0.000 1.264 30 I HN 0.335 nan 8.210 nan 0.000 0.498 31 V N -0.158 119.828 119.914 0.119 0.000 2.789 31 V HA 0.968 5.088 4.120 -0.000 0.000 0.300 31 V C -0.475 175.740 176.094 0.203 0.000 1.184 31 V CA -0.200 62.172 62.300 0.120 0.000 0.930 31 V CB 0.686 32.558 31.823 0.082 0.000 1.041 31 V HN 1.274 nan 8.190 nan 0.000 0.430 32 G N 2.541 111.408 108.800 0.112 0.000 2.331 32 G HA2 0.512 4.472 3.960 -0.000 0.000 0.402 32 G HA3 0.512 4.472 3.960 -0.000 0.000 0.402 32 G C 0.247 175.129 174.900 -0.031 0.000 1.275 32 G CA -0.088 45.025 45.100 0.022 0.000 1.003 32 G HN 1.800 nan 8.290 nan 0.000 0.500 33 G N -1.850 106.859 108.800 -0.152 0.000 2.759 33 G HA2 0.410 4.370 3.960 -0.000 0.000 0.197 33 G HA3 0.410 4.370 3.960 -0.000 0.000 0.197 33 G C 1.341 176.143 174.900 -0.163 0.000 1.067 33 G CA 1.572 46.606 45.100 -0.109 0.000 0.742 33 G HN 1.661 nan 8.290 nan 0.000 0.651 34 V N 1.142 120.852 119.914 -0.339 0.000 3.593 34 V HA 0.155 4.275 4.120 -0.000 0.000 0.275 34 V C 0.620 176.558 176.094 -0.261 0.000 1.237 34 V CA 0.712 62.823 62.300 -0.314 0.000 1.194 34 V CB -0.894 30.715 31.823 -0.357 0.000 0.949 34 V HN 0.422 nan 8.190 nan 0.000 0.467 35 Y N -1.435 118.865 120.300 -0.000 0.000 2.557 35 Y HA 0.471 5.021 4.550 -0.000 0.000 0.247 35 Y C 0.391 176.291 175.900 -0.000 0.000 1.164 35 Y CA -1.323 56.777 58.100 -0.000 0.000 1.218 35 Y CB 0.008 38.468 38.460 -0.000 0.000 1.210 35 Y HN 0.177 nan 8.280 nan 0.000 0.529 36 L N 0.000 121.288 121.223 0.108 0.000 2.949 36 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 36 L CA 0.000 54.881 54.840 0.068 0.000 0.813 36 L CB 0.000 42.083 42.059 0.040 0.000 0.961 36 L HN 0.000 nan 8.230 nan 0.000 0.502