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 2a1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.951 109.758 108.800 0.012 0.000 2.196 2 G HA2 -0.225 3.735 3.960 0.000 0.000 0.268 2 G HA3 -0.225 3.735 3.960 0.000 0.000 0.268 2 G C -0.261 174.651 174.900 0.019 0.000 0.975 2 G CA 0.933 46.040 45.100 0.012 0.000 0.648 2 G HN 1.421 nan 8.290 nan 0.000 0.538 3 L N 0.782 122.021 121.223 0.026 0.000 2.276 3 L HA 0.486 4.826 4.340 0.000 0.000 0.286 3 L C 0.772 177.675 176.870 0.055 0.000 1.024 3 L CA -0.864 53.999 54.840 0.038 0.000 0.826 3 L CB 1.371 43.448 42.059 0.030 0.000 1.211 3 L HN 0.051 nan 8.230 nan 0.000 0.422 4 R N 4.147 124.700 120.500 0.088 0.000 2.291 4 R HA 0.140 4.480 4.340 0.000 0.000 0.333 4 R C -1.622 174.749 176.300 0.118 0.000 1.082 4 R CA -1.584 54.596 56.100 0.134 0.000 0.948 4 R CB 0.408 30.850 30.300 0.236 0.000 1.009 4 R HN 0.336 nan 8.270 nan 0.000 0.460 5 P HA -0.181 nan 4.420 nan 0.000 0.221 5 P C 0.284 177.573 177.300 -0.018 0.000 1.141 5 P CA 1.306 64.420 63.100 0.023 0.000 0.794 5 P CB 0.245 31.953 31.700 0.013 0.000 0.764 6 L N -4.729 116.472 121.223 -0.037 0.000 2.857 6 L HA 0.273 4.613 4.340 0.000 0.000 0.249 6 L C 0.803 177.363 176.870 -0.518 0.000 1.172 6 L CA 0.029 54.722 54.840 -0.244 0.000 0.980 6 L CB 0.129 42.014 42.059 -0.291 0.000 1.299 6 L HN -0.070 nan 8.230 nan 0.000 0.535 7 F N -1.165 118.785 119.950 -0.000 0.000 1.835 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.231 7 F C 2.001 177.801 175.800 -0.000 0.000 1.216 7 F CA -0.220 57.780 58.000 -0.000 0.000 1.310 7 F CB 0.036 39.036 39.000 -0.000 0.000 1.827 7 F HN -0.283 nan 8.300 nan 0.000 0.352 8 E N 1.395 121.732 120.200 0.228 0.000 1.995 8 E HA -0.179 4.171 4.350 0.000 0.000 0.207 8 E C 0.746 177.389 176.600 0.071 0.000 1.016 8 E CA 1.586 58.056 56.400 0.116 0.000 0.865 8 E CB -0.369 29.383 29.700 0.085 0.000 0.797 8 E HN 0.132 nan 8.360 nan 0.000 0.491 9 K N 1.014 121.446 120.400 0.053 0.000 3.271 9 K HA -0.005 4.315 4.320 0.000 0.000 0.281 9 K C 0.059 176.667 176.600 0.014 0.000 1.000 9 K CA 0.480 56.783 56.287 0.028 0.000 1.087 9 K CB -0.059 32.453 32.500 0.020 0.000 1.214 9 K HN 0.046 nan 8.250 nan 0.000 0.313 10 K N 0.429 120.840 120.400 0.019 0.000 2.541 10 K HA -0.037 4.283 4.320 0.000 0.000 0.151 10 K C -0.721 175.888 176.600 0.015 0.000 1.459 10 K CA -0.071 56.217 56.287 0.001 0.000 1.096 10 K CB 0.523 33.004 32.500 -0.032 0.000 1.331 10 K HN 0.082 nan 8.250 nan 0.000 0.480 11 Q N 0.036 119.857 119.800 0.035 0.000 2.435 11 Q HA -0.164 4.176 4.340 0.000 0.000 0.312 11 Q C -1.027 175.008 176.000 0.059 0.000 1.333 11 Q CA 0.806 56.634 55.803 0.042 0.000 0.883 11 Q CB -1.408 27.345 28.738 0.026 0.000 1.170 11 Q HN 0.186 nan 8.270 nan 0.000 0.443 12 V N 0.884 120.859 119.914 0.102 0.000 2.350 12 V HA 0.420 4.540 4.120 0.000 0.000 0.285 12 V C 0.554 176.822 176.094 0.290 0.000 1.014 12 V CA -0.761 61.633 62.300 0.157 0.000 0.831 12 V CB 1.488 33.364 31.823 0.089 0.000 1.000 12 V HN 0.400 nan 8.190 nan 0.000 0.433 13 Q N 4.724 124.633 119.800 0.182 0.000 2.442 13 Q HA 0.628 4.968 4.340 0.000 0.000 0.175 13 Q C 1.121 177.186 176.000 0.108 0.000 1.096 13 Q CA 0.407 56.276 55.803 0.111 0.000 1.009 13 Q CB -0.694 28.072 28.738 0.048 0.000 2.678 13 Q HN 0.706 nan 8.270 nan 0.000 0.509 14 G N -0.594 108.204 108.800 -0.002 0.000 2.332 14 G HA2 0.050 4.010 3.960 0.000 0.000 0.610 14 G HA3 0.050 4.010 3.960 0.000 0.000 0.610 14 G C -0.587 174.312 174.900 -0.001 0.000 1.260 14 G CA 0.673 45.772 45.100 -0.002 0.000 1.312 14 G HN 0.763 nan 8.290 nan 0.000 0.738 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535