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 1qvo_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVPLRPMTYK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 V N 1.162 121.070 119.914 -0.009 0.000 3.083 2 V HA 0.662 4.783 4.120 0.002 0.000 0.306 2 V C -2.185 173.901 176.094 -0.014 0.000 1.077 2 V CA -1.195 61.098 62.300 -0.012 0.000 1.073 2 V CB 0.007 31.822 31.823 -0.013 0.000 1.081 2 V HN 0.692 nan 8.190 nan 0.000 0.474 3 P HA 0.174 nan 4.420 nan 0.000 0.266 3 P C 0.857 178.145 177.300 -0.019 0.000 1.193 3 P CA 0.055 63.143 63.100 -0.019 0.000 0.770 3 P CB 0.309 31.995 31.700 -0.024 0.000 0.836 4 L N 0.965 122.177 121.223 -0.018 0.000 2.275 4 L HA -0.067 4.274 4.340 0.002 0.000 0.215 4 L C 1.173 178.031 176.870 -0.021 0.000 1.119 4 L CA 1.166 55.997 54.840 -0.016 0.000 0.790 4 L CB -0.499 41.553 42.059 -0.013 0.000 0.919 4 L HN 0.526 nan 8.230 nan 0.000 0.443 5 R N -1.622 118.862 120.500 -0.028 0.000 2.643 5 R HA 0.559 4.900 4.340 0.002 0.000 0.269 5 R C -2.957 173.310 176.300 -0.055 0.000 1.037 5 R CA -1.551 54.526 56.100 -0.039 0.000 0.894 5 R CB 0.139 30.417 30.300 -0.036 0.000 1.238 5 R HN -0.313 nan 8.270 nan 0.000 0.459 6 P HA 0.113 nan 4.420 nan 0.000 0.273 6 P C -0.641 176.585 177.300 -0.123 0.000 1.250 6 P CA -0.709 62.330 63.100 -0.103 0.000 0.793 6 P CB 0.464 32.081 31.700 -0.138 0.000 1.011 7 M N 0.513 120.041 119.600 -0.119 0.000 2.245 7 M HA 0.082 4.563 4.480 0.002 0.000 0.330 7 M C -0.026 176.171 176.300 -0.171 0.000 1.098 7 M CA 0.642 55.876 55.300 -0.109 0.000 1.172 7 M CB 0.029 32.582 32.600 -0.078 0.000 1.467 7 M HN 0.271 nan 8.290 nan 0.000 0.454 8 T N 3.718 118.204 114.554 -0.112 0.000 2.946 8 T HA 0.024 4.375 4.350 0.002 0.000 0.311 8 T C -0.566 174.078 174.700 -0.094 0.000 1.063 8 T CA 0.378 62.422 62.100 -0.094 0.000 1.139 8 T CB -0.195 68.668 68.868 -0.009 0.000 0.994 8 T HN 0.417 nan 8.240 nan 0.000 0.547 9 Y N 1.936 122.236 120.300 -0.000 0.000 2.788 9 Y HA 0.042 4.592 4.550 -0.000 0.000 0.341 9 Y C 1.446 177.346 175.900 -0.000 0.000 1.258 9 Y CA 0.242 58.342 58.100 -0.000 0.000 1.503 9 Y CB 0.429 38.889 38.460 -0.000 0.000 1.325 9 Y HN 0.495 nan 8.280 nan 0.000 0.614 10 K N 0.000 120.501 120.400 0.168 0.000 2.780 10 K HA 0.000 4.321 4.320 0.002 0.000 0.191 10 K CA 0.000 56.342 56.287 0.092 0.000 0.838 10 K CB 0.000 32.538 32.500 0.064 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543