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 2bxt_1_L DATA FIRST_RESID 0 DATA SEQUENCE ACGLRPLFEK KSLEID 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.040 52.037 0.005 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1 C N -3.201 116.106 119.300 0.010 0.000 0.168 1 C HA 0.453 4.912 4.460 -0.001 0.000 0.017 1 C C 1.683 176.680 174.990 0.013 0.000 0.171 1 C CA -0.345 58.679 59.018 0.011 0.000 0.499 1 C CB -1.056 26.689 27.740 0.008 0.000 3.212 1 C HN 2.910 nan 8.230 nan 0.000 1.118 2 G N 1.427 110.236 108.800 0.014 0.000 2.162 2 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.260 2 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.260 2 G C -0.247 174.666 174.900 0.022 0.000 0.976 2 G CA 0.607 45.715 45.100 0.014 0.000 0.655 2 G HN 1.943 nan 8.290 nan 0.000 0.533 3 L N 0.772 122.012 121.223 0.029 0.000 2.316 3 L HA 0.515 4.855 4.340 -0.001 0.000 0.280 3 L C 0.710 177.614 176.870 0.056 0.000 1.006 3 L CA -0.899 53.965 54.840 0.040 0.000 0.836 3 L CB 1.375 43.453 42.059 0.031 0.000 1.221 3 L HN 0.068 nan 8.230 nan 0.000 0.418 4 R N 3.836 124.390 120.500 0.090 0.000 2.298 4 R HA 0.202 4.541 4.340 -0.001 0.000 0.310 4 R C -1.595 174.769 176.300 0.106 0.000 1.068 4 R CA -1.628 54.548 56.100 0.127 0.000 0.957 4 R CB 0.880 31.320 30.300 0.233 0.000 1.003 4 R HN 0.298 nan 8.270 nan 0.000 0.454 5 P HA -0.195 nan 4.420 nan 0.000 0.217 5 P C 0.618 177.896 177.300 -0.037 0.000 1.151 5 P CA 1.436 64.544 63.100 0.014 0.000 0.849 5 P CB 0.213 31.917 31.700 0.006 0.000 0.787 6 L N -4.328 116.850 121.223 -0.075 0.000 2.592 6 L HA 0.125 4.464 4.340 -0.001 0.000 0.227 6 L C 1.237 177.697 176.870 -0.682 0.000 1.127 6 L CA 0.368 55.000 54.840 -0.347 0.000 0.884 6 L CB -0.198 41.611 42.059 -0.418 0.000 1.065 6 L HN -0.042 nan 8.230 nan 0.000 0.457 7 F N -0.789 119.161 119.950 -0.000 0.000 2.009 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.228 7 F C 2.140 177.940 175.800 -0.000 0.000 1.168 7 F CA -0.252 57.748 58.000 -0.000 0.000 1.286 7 F CB -0.206 38.794 39.000 -0.000 0.000 1.725 7 F HN -0.298 nan 8.300 nan 0.000 0.418 8 E N 0.977 121.303 120.200 0.210 0.000 2.085 8 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 8 E C 1.804 178.441 176.600 0.062 0.000 0.994 8 E CA 1.415 57.880 56.400 0.109 0.000 0.801 8 E CB -0.217 29.532 29.700 0.081 0.000 0.743 8 E HN 0.213 nan 8.360 nan 0.000 0.453 9 K N 0.630 121.060 120.400 0.050 0.000 2.280 9 K HA -0.110 4.210 4.320 -0.001 0.000 0.202 9 K C 0.972 177.575 176.600 0.005 0.000 1.047 9 K CA 1.109 57.409 56.287 0.021 0.000 0.942 9 K CB 0.154 32.662 32.500 0.014 0.000 0.739 9 K HN -0.044 nan 8.250 nan 0.000 0.457 10 K N -0.360 120.037 120.400 -0.004 0.000 2.358 10 K HA 0.097 4.416 4.320 -0.001 0.000 0.200 10 K C 0.067 176.665 176.600 -0.004 0.000 1.030 10 K CA 0.127 56.401 56.287 -0.021 0.000 1.097 10 K CB 0.904 33.365 32.500 -0.065 0.000 0.862 10 K HN -0.005 nan 8.250 nan 0.000 0.534 11 S N 1.203 116.917 115.700 0.022 0.000 3.682 11 S HA -0.144 4.326 4.470 -0.001 0.000 0.354 11 S C -0.257 174.371 174.600 0.045 0.000 1.034 11 S CA 0.261 58.482 58.200 0.035 0.000 1.084 11 S CB -1.231 61.981 63.200 0.022 0.000 0.903 11 S HN 0.267 nan 8.310 nan 0.000 0.470 12 L N 1.228 122.493 121.223 0.070 0.000 2.329 12 L HA 0.592 4.931 4.340 -0.001 0.000 0.279 12 L C 0.772 177.800 176.870 0.263 0.000 1.014 12 L CA -0.799 54.107 54.840 0.110 0.000 0.814 12 L CB 1.481 43.545 42.059 0.009 0.000 1.257 12 L HN 0.313 nan 8.230 nan 0.000 0.424 13 E N 1.773 122.105 120.200 0.219 0.000 2.504 13 E HA 0.381 4.731 4.350 -0.001 0.000 0.253 13 E C 0.464 177.197 176.600 0.222 0.000 1.151 13 E CA -0.377 56.129 56.400 0.177 0.000 0.972 13 E CB 1.896 31.642 29.700 0.077 0.000 1.247 13 E HN 0.667 nan 8.360 nan 0.000 0.519 14 I N -4.666 115.902 120.570 -0.004 0.000 5.010 14 I HA 0.359 4.529 4.170 -0.001 0.000 0.329 14 I C 0.263 176.378 176.117 -0.003 0.000 1.229 14 I CA 0.167 61.465 61.300 -0.003 0.000 1.399 14 I CB 0.903 38.901 38.000 -0.003 0.000 1.459 14 I HN 0.475 nan 8.210 nan 0.000 0.500 15 D N 0.000 120.398 120.400 -0.003 0.000 6.856 15 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 15 D CA 0.000 nan 54.000 nan 0.000 0.868 15 D CB 0.000 nan 40.800 nan 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683