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 2i60_1_M DATA FIRST_RESID 2 DATA SEQUENCE NLHFcQLRcK SLGLLGRCAX TFcAc 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.606 175.510 0.159 0.000 1.280 2 N CA 0.000 53.129 53.050 0.131 0.000 0.885 2 N CB 0.000 38.584 38.487 0.162 0.000 1.341 3 L N 2.702 123.991 121.223 0.110 0.000 2.043 3 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 3 L C 2.167 179.102 176.870 0.109 0.000 1.075 3 L CA 2.005 56.894 54.840 0.081 0.000 0.752 3 L CB -0.746 41.339 42.059 0.043 0.000 0.891 3 L HN 0.792 nan 8.230 nan 0.000 0.432 4 H N -1.118 117.994 119.070 0.070 0.000 2.254 4 H HA -0.280 4.276 4.556 -0.000 0.000 0.294 4 H C 2.131 177.527 175.328 0.113 0.000 1.071 4 H CA 2.528 58.623 56.048 0.079 0.000 1.228 4 H CB -0.713 29.101 29.762 0.085 0.000 1.358 4 H HN 0.441 nan 8.280 nan 0.000 0.495 5 F N 0.859 120.937 119.950 0.214 0.000 2.202 5 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 5 F C 2.883 178.735 175.800 0.086 0.000 1.082 5 F CA 1.364 59.436 58.000 0.119 0.000 1.313 5 F CB -1.017 38.017 39.000 0.057 0.000 1.024 5 F HN 0.302 nan 8.300 nan 0.000 0.495 6 c N 0.695 119.274 118.600 -0.034 0.000 2.462 6 c HA -0.169 4.401 4.570 -0.000 0.000 0.278 6 c C 2.770 176.775 174.090 -0.142 0.000 1.253 6 c CA 1.630 57.874 56.329 -0.141 0.000 1.713 6 c CB -1.237 41.268 42.510 -0.008 0.000 2.049 6 c HN 0.625 nan 8.230 nan 0.000 0.477 7 Q N 0.079 119.839 119.800 -0.067 0.000 2.050 7 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 7 Q C 2.205 178.158 176.000 -0.078 0.000 0.980 7 Q CA 1.903 57.666 55.803 -0.067 0.000 0.840 7 Q CB -0.397 28.301 28.738 -0.067 0.000 0.898 7 Q HN 0.802 nan 8.270 nan 0.000 0.424 8 L N 0.700 121.891 121.223 -0.054 0.000 1.978 8 L HA -0.310 4.029 4.340 -0.000 0.000 0.218 8 L C 2.590 179.392 176.870 -0.114 0.000 1.075 8 L CA 1.863 56.683 54.840 -0.033 0.000 0.767 8 L CB -0.192 41.911 42.059 0.074 0.000 0.890 8 L HN 0.072 nan 8.230 nan 0.000 0.434 9 R N -0.513 119.821 120.500 -0.277 0.000 2.073 9 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 9 R C 2.260 178.465 176.300 -0.159 0.000 1.134 9 R CA 2.299 58.235 56.100 -0.274 0.000 0.952 9 R CB -1.340 28.659 30.300 -0.502 0.000 0.850 9 R HN 0.611 nan 8.270 nan 0.000 0.433 10 c N 0.474 118.985 118.600 -0.148 0.000 2.413 10 c HA -0.035 4.534 4.570 -0.000 0.000 0.276 10 c C 2.437 176.489 174.090 -0.063 0.000 1.248 10 c CA 1.117 57.392 56.329 -0.090 0.000 1.742 10 c CB -0.746 41.719 42.510 -0.074 0.000 2.017 10 c HN 0.481 nan 8.230 nan 0.000 0.481 11 K N 2.071 122.434 120.400 -0.061 0.000 2.147 11 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 11 K C 2.134 178.716 176.600 -0.031 0.000 1.049 11 K CA 1.801 58.063 56.287 -0.040 0.000 0.936 11 K CB -0.359 32.120 32.500 -0.035 0.000 0.722 11 K HN 0.608 nan 8.250 nan 0.000 0.446 12 S N -0.625 115.054 115.700 -0.036 0.000 2.555 12 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 12 S C 1.209 175.796 174.600 -0.022 0.000 0.978 12 S CA 0.616 58.802 58.200 -0.023 0.000 0.934 12 S CB -0.180 63.008 63.200 -0.021 0.000 0.766 12 S HN 0.298 nan 8.310 nan 0.000 0.533 13 L N 0.769 121.975 121.223 -0.028 0.000 3.014 13 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 13 L C 1.259 178.117 176.870 -0.021 0.000 1.207 13 L CA 0.107 54.933 54.840 -0.024 0.000 1.017 13 L CB 0.194 42.235 42.059 -0.029 0.000 1.360 13 L HN 0.423 nan 8.230 nan 0.000 0.560 14 G N 1.160 109.948 108.800 -0.020 0.000 2.272 14 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 14 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 14 G C -0.333 174.555 174.900 -0.019 0.000 1.067 14 G CA 0.247 45.337 45.100 -0.017 0.000 0.902 14 G HN 0.261 nan 8.290 nan 0.000 0.500 15 L N -1.593 119.616 121.223 -0.024 0.000 2.469 15 L HA 0.650 4.990 4.340 -0.000 0.000 0.256 15 L C 0.399 177.252 176.870 -0.028 0.000 1.006 15 L CA -1.258 53.567 54.840 -0.024 0.000 0.832 15 L CB 1.862 43.906 42.059 -0.025 0.000 1.421 15 L HN 0.031 nan 8.230 nan 0.000 0.410 16 L N 0.464 121.672 121.223 -0.025 0.000 2.399 16 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 16 L C 0.407 177.260 176.870 -0.029 0.000 1.089 16 L CA -0.449 54.375 54.840 -0.027 0.000 0.802 16 L CB 1.598 43.644 42.059 -0.022 0.000 1.180 16 L HN 0.703 nan 8.230 nan 0.000 0.454 17 G N 1.194 109.974 108.800 -0.033 0.000 2.416 17 G HA2 0.748 4.708 3.960 -0.000 0.000 0.329 17 G HA3 0.748 4.708 3.960 -0.000 0.000 0.329 17 G C -1.207 173.683 174.900 -0.016 0.000 1.173 17 G CA -0.541 44.542 45.100 -0.029 0.000 0.929 17 G HN 0.707 nan 8.290 nan 0.000 0.475 18 R N 0.320 120.819 120.500 -0.003 0.000 2.626 18 R HA 0.544 4.884 4.340 -0.000 0.000 0.274 18 R C -1.062 175.253 176.300 0.024 0.000 1.031 18 R CA -0.719 55.386 56.100 0.007 0.000 0.898 18 R CB 0.465 30.768 30.300 0.006 0.000 1.222 18 R HN 0.421 nan 8.270 nan 0.000 0.455 19 C N 1.886 121.203 119.300 0.028 0.000 2.644 19 C HA 0.715 5.175 4.460 -0.000 0.000 0.417 19 C C 0.860 175.883 174.990 0.056 0.000 1.304 19 C CA 0.393 59.437 59.018 0.042 0.000 2.035 19 C CB 0.204 27.960 27.740 0.026 0.000 2.673 19 C HN 0.872 nan 8.230 nan 0.000 0.602 23 F N 1.473 121.437 119.950 0.023 0.000 2.411 23 F HA 0.737 5.264 4.527 -0.001 0.000 0.324 23 F C 1.067 176.881 175.800 0.024 0.000 1.086 23 F CA -1.273 56.742 58.000 0.026 0.000 1.028 23 F CB 0.858 39.869 39.000 0.019 0.000 1.284 23 F HN 0.255 nan 8.300 nan 0.000 0.501 24 c N 1.930 120.674 118.600 0.240 0.000 2.341 24 c HA 0.904 5.474 4.570 -0.000 0.000 0.338 24 c C -0.289 173.856 174.090 0.093 0.000 1.257 24 c CA -0.286 56.115 56.329 0.121 0.000 1.883 24 c CB -0.780 41.778 42.510 0.081 0.000 2.334 24 c HN 0.857 nan 8.230 nan 0.000 0.524 25 A N 4.867 127.718 122.820 0.053 0.000 2.414 25 A HA 0.818 5.138 4.320 -0.000 0.000 0.306 25 A C -0.502 177.083 177.584 0.002 0.000 1.054 25 A CA -0.396 51.657 52.037 0.027 0.000 0.724 25 A CB 0.828 19.849 19.000 0.035 0.000 1.267 25 A HN 1.014 nan 8.150 nan 0.000 0.418 26 c N 0.000 118.594 118.600 -0.010 0.000 0.000 26 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 26 c CA 0.000 56.318 56.329 -0.019 0.000 0.000 26 c CB 0.000 42.493 42.510 -0.028 0.000 0.000 26 c HN 0.000 nan 8.230 nan 0.000 0.000