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 1tbr_1_J 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 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.388 109.197 108.800 0.014 0.000 2.189 2 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 2 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 2 G C -0.999 173.914 174.900 0.022 0.000 0.975 2 G CA 0.306 45.414 45.100 0.013 0.000 0.644 2 G HN 0.256 nan 8.290 nan 0.000 0.537 3 L N 1.182 122.422 121.223 0.028 0.000 2.295 3 L HA 0.290 4.631 4.340 0.000 0.000 0.281 3 L C -0.059 176.844 176.870 0.056 0.000 1.018 3 L CA -0.555 54.309 54.840 0.040 0.000 0.841 3 L CB 0.464 42.542 42.059 0.032 0.000 1.218 3 L HN -0.429 nan 8.230 nan 0.000 0.424 4 R N 3.862 124.415 120.500 0.089 0.000 2.401 4 R HA 0.127 4.467 4.340 0.000 0.000 0.299 4 R C -1.583 174.787 176.300 0.116 0.000 1.064 4 R CA -1.519 54.659 56.100 0.131 0.000 1.000 4 R CB 0.561 30.998 30.300 0.229 0.000 0.973 4 R HN 0.306 nan 8.270 nan 0.000 0.438 5 P HA -0.209 nan 4.420 nan 0.000 0.216 5 P C 0.618 177.902 177.300 -0.027 0.000 1.157 5 P CA 1.483 64.596 63.100 0.022 0.000 0.880 5 P CB 0.177 31.886 31.700 0.014 0.000 0.791 6 L N -4.107 117.077 121.223 -0.066 0.000 2.599 6 L HA 0.086 4.426 4.340 0.000 0.000 0.230 6 L C 1.189 177.671 176.870 -0.646 0.000 1.141 6 L CA 0.481 55.125 54.840 -0.326 0.000 0.877 6 L CB -0.336 41.469 42.059 -0.423 0.000 1.009 6 L HN -0.016 nan 8.230 nan 0.000 0.447 7 F N -0.935 119.015 119.950 -0.000 0.000 1.939 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.225 7 F C 2.141 177.941 175.800 -0.000 0.000 1.213 7 F CA -0.273 57.727 58.000 -0.000 0.000 1.303 7 F CB -0.208 38.792 39.000 -0.000 0.000 1.808 7 F HN -0.295 nan 8.300 nan 0.000 0.329 8 E N 1.228 121.557 120.200 0.215 0.000 2.070 8 E HA -0.167 4.183 4.350 0.000 0.000 0.197 8 E C 1.846 178.484 176.600 0.063 0.000 1.004 8 E CA 1.486 57.952 56.400 0.110 0.000 0.805 8 E CB -0.216 29.534 29.700 0.084 0.000 0.744 8 E HN 0.138 nan 8.360 nan 0.000 0.451 9 K N 0.564 120.993 120.400 0.049 0.000 2.147 9 K HA -0.102 4.218 4.320 0.000 0.000 0.205 9 K C 1.290 177.893 176.600 0.006 0.000 1.049 9 K CA 1.082 57.382 56.287 0.021 0.000 0.936 9 K CB -0.073 32.434 32.500 0.012 0.000 0.722 9 K HN 0.155 nan 8.250 nan 0.000 0.446 10 K N 0.960 121.357 120.400 -0.005 0.000 2.397 10 K HA 0.085 4.405 4.320 0.000 0.000 0.202 10 K C -0.230 176.367 176.600 -0.005 0.000 1.022 10 K CA -0.154 56.120 56.287 -0.023 0.000 1.141 10 K CB 0.552 33.010 32.500 -0.069 0.000 0.857 10 K HN -0.009 nan 8.250 nan 0.000 0.514 11 Q N -0.141 119.671 119.800 0.021 0.000 2.481 11 Q HA -0.168 4.172 4.340 0.000 0.000 0.272 11 Q C -0.777 175.249 176.000 0.044 0.000 1.157 11 Q CA 0.716 56.538 55.803 0.031 0.000 0.935 11 Q CB -2.026 26.722 28.738 0.017 0.000 1.338 11 Q HN 0.140 nan 8.270 nan 0.000 0.494 12 V N 0.909 120.864 119.914 0.069 0.000 2.495 12 V HA 0.340 4.460 4.120 0.000 0.000 0.298 12 V C 0.354 176.589 176.094 0.236 0.000 1.031 12 V CA -0.631 61.730 62.300 0.102 0.000 0.871 12 V CB 1.150 32.984 31.823 0.020 0.000 0.988 12 V HN -0.285 nan 8.190 nan 0.000 0.432 13 Q N 1.706 121.614 119.800 0.181 0.000 2.173 13 Q HA 0.260 4.600 4.340 0.000 0.000 0.186 13 Q C 0.591 176.708 176.000 0.195 0.000 1.018 13 Q CA -0.604 55.291 55.803 0.154 0.000 1.064 13 Q CB 0.697 29.479 28.738 0.073 0.000 1.130 13 Q HN 0.233 nan 8.270 nan 0.000 0.553 14 G N -0.166 108.632 108.800 -0.003 0.000 2.155 14 G HA2 -0.195 3.766 3.960 0.000 0.000 0.135 14 G HA3 -0.195 3.766 3.960 0.000 0.000 0.135 14 G C -0.604 174.295 174.900 -0.003 0.000 1.023 14 G CA -0.458 44.639 45.100 -0.003 0.000 0.688 14 G HN 0.233 nan 8.290 nan 0.000 0.499 15 R N 0.000 120.499 120.500 -0.002 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 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535