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 1tq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.905 109.714 108.800 0.014 0.000 2.179 2 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 2 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 2 G C -0.347 174.565 174.900 0.021 0.000 0.977 2 G CA 0.509 45.616 45.100 0.012 0.000 0.641 2 G HN 1.345 nan 8.290 nan 0.000 0.533 3 L N 1.317 122.558 121.223 0.029 0.000 2.276 3 L HA 0.481 4.821 4.340 0.000 0.000 0.286 3 L C 0.731 177.636 176.870 0.059 0.000 1.024 3 L CA -0.857 54.007 54.840 0.041 0.000 0.826 3 L CB 1.190 43.269 42.059 0.032 0.000 1.211 3 L HN 0.089 nan 8.230 nan 0.000 0.422 4 R N 4.245 124.802 120.500 0.094 0.000 2.248 4 R HA 0.155 4.495 4.340 0.000 0.000 0.328 4 R C -1.612 174.767 176.300 0.132 0.000 1.067 4 R CA -1.614 54.573 56.100 0.146 0.000 0.924 4 R CB 0.659 31.110 30.300 0.250 0.000 1.013 4 R HN 0.320 nan 8.270 nan 0.000 0.454 5 P HA -0.225 nan 4.420 nan 0.000 0.218 5 P C 0.651 177.931 177.300 -0.033 0.000 1.154 5 P CA 1.519 64.633 63.100 0.025 0.000 0.872 5 P CB 0.195 31.907 31.700 0.019 0.000 0.790 6 L N -4.552 116.624 121.223 -0.079 0.000 2.558 6 L HA 0.096 4.436 4.340 0.000 0.000 0.225 6 L C 1.397 177.852 176.870 -0.691 0.000 1.128 6 L CA 0.418 55.039 54.840 -0.364 0.000 0.868 6 L CB -0.252 41.522 42.059 -0.475 0.000 1.006 6 L HN -0.038 nan 8.230 nan 0.000 0.454 7 F N -0.489 119.461 119.950 -0.000 0.000 2.294 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.241 7 F C 2.245 178.045 175.800 -0.000 0.000 1.009 7 F CA -0.154 57.846 58.000 -0.000 0.000 1.165 7 F CB -0.313 38.687 39.000 -0.000 0.000 1.445 7 F HN -0.282 nan 8.300 nan 0.000 0.632 8 E N 0.984 121.310 120.200 0.209 0.000 2.058 8 E HA -0.139 4.211 4.350 0.000 0.000 0.194 8 E C 1.727 178.361 176.600 0.057 0.000 0.997 8 E CA 1.225 57.689 56.400 0.107 0.000 0.801 8 E CB -0.245 29.506 29.700 0.085 0.000 0.746 8 E HN 0.075 nan 8.360 nan 0.000 0.450 9 K N 0.272 120.699 120.400 0.045 0.000 2.519 9 K HA -0.081 4.239 4.320 0.000 0.000 0.196 9 K C 0.993 177.590 176.600 -0.005 0.000 1.041 9 K CA 0.780 57.077 56.287 0.016 0.000 0.954 9 K CB 0.134 32.639 32.500 0.010 0.000 0.774 9 K HN -0.059 nan 8.250 nan 0.000 0.480 10 K N -0.551 119.841 120.400 -0.013 0.000 2.438 10 K HA 0.161 4.481 4.320 0.000 0.000 0.206 10 K C -0.338 176.253 176.600 -0.016 0.000 1.081 10 K CA -0.006 56.259 56.287 -0.036 0.000 1.053 10 K CB 0.794 33.239 32.500 -0.092 0.000 0.908 10 K HN -0.114 nan 8.250 nan 0.000 0.556 11 S N 0.639 116.347 115.700 0.013 0.000 3.797 11 S HA -0.157 4.313 4.470 0.000 0.000 0.374 11 S C -0.500 174.119 174.600 0.032 0.000 0.970 11 S CA 0.454 58.669 58.200 0.026 0.000 1.177 11 S CB -1.506 61.702 63.200 0.014 0.000 0.891 11 S HN 0.228 nan 8.310 nan 0.000 0.491 12 L N 0.479 121.738 121.223 0.061 0.000 2.370 12 L HA 0.608 4.948 4.340 0.000 0.000 0.266 12 L C 0.760 177.762 176.870 0.220 0.000 1.002 12 L CA -0.858 54.035 54.840 0.089 0.000 0.818 12 L CB 1.518 43.571 42.059 -0.010 0.000 1.325 12 L HN 0.202 nan 8.230 nan 0.000 0.418 13 E N 0.701 121.017 120.200 0.192 0.000 2.950 13 E HA 0.426 4.776 4.350 0.000 0.000 0.234 13 E C -0.090 176.635 176.600 0.208 0.000 0.936 13 E CA -0.886 55.618 56.400 0.173 0.000 1.114 13 E CB 0.653 30.401 29.700 0.081 0.000 1.555 13 E HN 0.684 nan 8.360 nan 0.000 0.488 14 G N 0.315 109.114 108.800 -0.002 0.000 2.527 14 G HA2 0.271 4.231 3.960 0.000 0.000 0.248 14 G HA3 0.271 4.231 3.960 0.000 0.000 0.248 14 G C -0.224 174.675 174.900 -0.001 0.000 1.231 14 G CA -0.260 44.839 45.100 -0.002 0.000 0.838 14 G HN 0.125 nan 8.290 nan 0.000 0.570 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 56.100 56.100 -0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535