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_E 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 0.011 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 1.001 109.808 108.800 0.012 0.000 2.228 2 G HA2 -0.224 3.736 3.960 0.000 0.000 0.270 2 G HA3 -0.224 3.736 3.960 0.000 0.000 0.270 2 G C -0.247 174.664 174.900 0.019 0.000 0.976 2 G CA 0.912 46.019 45.100 0.011 0.000 0.636 2 G HN 1.425 nan 8.290 nan 0.000 0.542 3 L N 0.852 122.091 121.223 0.026 0.000 2.276 3 L HA 0.490 4.830 4.340 0.000 0.000 0.286 3 L C 0.797 177.701 176.870 0.056 0.000 1.024 3 L CA -0.845 54.018 54.840 0.038 0.000 0.826 3 L CB 1.354 43.431 42.059 0.031 0.000 1.211 3 L HN 0.051 nan 8.230 nan 0.000 0.422 4 R N 4.215 124.767 120.500 0.088 0.000 2.291 4 R HA 0.143 4.483 4.340 0.000 0.000 0.333 4 R C -1.613 174.759 176.300 0.120 0.000 1.082 4 R CA -1.594 54.587 56.100 0.135 0.000 0.948 4 R CB 0.428 30.869 30.300 0.234 0.000 1.009 4 R HN 0.342 nan 8.270 nan 0.000 0.460 5 P HA -0.188 nan 4.420 nan 0.000 0.221 5 P C 0.297 177.587 177.300 -0.017 0.000 1.141 5 P CA 1.327 64.441 63.100 0.024 0.000 0.794 5 P CB 0.242 31.950 31.700 0.014 0.000 0.764 6 L N -4.782 116.420 121.223 -0.034 0.000 2.808 6 L HA 0.268 4.608 4.340 0.000 0.000 0.246 6 L C 0.831 177.390 176.870 -0.517 0.000 1.153 6 L CA 0.032 54.727 54.840 -0.242 0.000 0.956 6 L CB 0.119 42.004 42.059 -0.289 0.000 1.270 6 L HN -0.069 nan 8.230 nan 0.000 0.528 7 F N -1.165 118.785 119.950 -0.000 0.000 1.855 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.228 7 F C 2.000 177.800 175.800 -0.000 0.000 1.236 7 F CA -0.226 57.774 58.000 -0.000 0.000 1.308 7 F CB 0.024 39.024 39.000 -0.000 0.000 1.877 7 F HN -0.284 nan 8.300 nan 0.000 0.272 8 E N 1.401 121.740 120.200 0.232 0.000 2.002 8 E HA -0.183 4.167 4.350 0.000 0.000 0.213 8 E C 0.745 177.388 176.600 0.072 0.000 1.024 8 E CA 1.601 58.071 56.400 0.117 0.000 0.876 8 E CB -0.377 29.374 29.700 0.085 0.000 0.799 8 E HN 0.133 nan 8.360 nan 0.000 0.497 9 K N 1.020 121.452 120.400 0.053 0.000 3.271 9 K HA -0.008 4.312 4.320 0.000 0.000 0.281 9 K C 0.079 176.688 176.600 0.015 0.000 1.000 9 K CA 0.478 56.782 56.287 0.028 0.000 1.087 9 K CB -0.059 32.454 32.500 0.021 0.000 1.214 9 K HN 0.048 nan 8.250 nan 0.000 0.313 10 K N 0.404 120.816 120.400 0.020 0.000 2.541 10 K HA -0.038 4.282 4.320 0.000 0.000 0.151 10 K C -0.715 175.894 176.600 0.015 0.000 1.459 10 K CA -0.063 56.224 56.287 0.002 0.000 1.096 10 K CB 0.519 32.999 32.500 -0.032 0.000 1.331 10 K HN 0.086 nan 8.250 nan 0.000 0.480 11 Q N 0.037 119.858 119.800 0.035 0.000 2.435 11 Q HA -0.162 4.178 4.340 0.000 0.000 0.312 11 Q C -1.046 174.990 176.000 0.059 0.000 1.333 11 Q CA 0.799 56.627 55.803 0.043 0.000 0.883 11 Q CB -1.423 27.331 28.738 0.026 0.000 1.170 11 Q HN 0.184 nan 8.270 nan 0.000 0.443 12 V N 0.904 120.880 119.914 0.103 0.000 2.350 12 V HA 0.423 4.543 4.120 0.000 0.000 0.285 12 V C 0.563 176.831 176.094 0.291 0.000 1.014 12 V CA -0.749 61.645 62.300 0.158 0.000 0.831 12 V CB 1.487 33.361 31.823 0.085 0.000 1.000 12 V HN 0.402 nan 8.190 nan 0.000 0.433 13 Q N 4.730 124.640 119.800 0.183 0.000 2.442 13 Q HA 0.627 4.967 4.340 0.000 0.000 0.175 13 Q C 1.121 177.188 176.000 0.112 0.000 1.096 13 Q CA 0.406 56.276 55.803 0.112 0.000 1.009 13 Q CB -0.695 28.072 28.738 0.049 0.000 2.678 13 Q HN 0.707 nan 8.270 nan 0.000 0.509 14 G N -0.588 108.211 108.800 -0.002 0.000 2.332 14 G HA2 0.047 4.007 3.960 0.000 0.000 0.610 14 G HA3 0.047 4.007 3.960 0.000 0.000 0.610 14 G C -0.585 174.315 174.900 -0.001 0.000 1.260 14 G CA 0.677 45.776 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