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 1avf_1_Q DATA FIRST_RESID 1 DATA SEQUENCE AVVKVPLKKF KSIRETMKEK GL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 V N 1.590 121.506 119.914 0.003 0.000 2.419 2 V HA 0.589 4.709 4.120 0.000 0.000 0.287 2 V C -0.013 176.083 176.094 0.004 0.000 1.017 2 V CA -0.187 62.115 62.300 0.003 0.000 0.844 2 V CB 1.083 32.908 31.823 0.003 0.000 1.011 2 V HN 1.677 nan 8.190 nan 0.000 0.429 3 V N 2.522 122.439 119.914 0.005 0.000 2.881 3 V HA 0.787 4.907 4.120 0.000 0.000 0.316 3 V C -0.580 175.518 176.094 0.006 0.000 1.070 3 V CA -0.902 61.402 62.300 0.005 0.000 0.976 3 V CB 2.045 33.872 31.823 0.006 0.000 1.038 3 V HN 0.817 nan 8.190 nan 0.000 0.446 4 K N 2.541 122.946 120.400 0.007 0.000 2.413 4 K HA 0.701 5.021 4.320 0.000 0.000 0.257 4 K C -1.744 174.862 176.600 0.011 0.000 0.946 4 K CA -0.647 55.645 56.287 0.009 0.000 0.823 4 K CB 2.085 34.590 32.500 0.007 0.000 1.109 4 K HN 0.724 nan 8.250 nan 0.000 0.427 5 V N 6.483 126.406 119.914 0.014 0.000 2.364 5 V HA 0.321 4.441 4.120 0.000 0.000 0.272 5 V C -1.747 174.360 176.094 0.023 0.000 1.036 5 V CA -1.498 60.813 62.300 0.019 0.000 0.880 5 V CB 0.791 32.627 31.823 0.020 0.000 0.991 5 V HN 0.827 nan 8.190 nan 0.000 0.460 6 P HA 0.360 nan 4.420 nan 0.000 0.276 6 P C -0.935 176.390 177.300 0.042 0.000 1.230 6 P CA -0.227 62.888 63.100 0.025 0.000 0.776 6 P CB 1.178 32.890 31.700 0.019 0.000 0.888 7 L N 2.278 123.526 121.223 0.040 0.000 2.331 7 L HA 0.519 4.859 4.340 0.000 0.000 0.275 7 L C 0.678 177.575 176.870 0.045 0.000 1.022 7 L CA -0.771 54.109 54.840 0.067 0.000 0.812 7 L CB 1.697 43.791 42.059 0.059 0.000 1.257 7 L HN 0.396 nan 8.230 nan 0.000 0.435 8 K N 2.149 122.597 120.400 0.080 0.000 2.267 8 K HA 0.398 4.718 4.320 0.000 0.000 0.246 8 K C -1.077 175.455 176.600 -0.114 0.000 0.954 8 K CA -0.870 55.348 56.287 -0.115 0.000 0.824 8 K CB 2.034 34.327 32.500 -0.344 0.000 1.167 8 K HN 0.417 nan 8.250 nan 0.000 0.431 9 K N 3.334 123.602 120.400 -0.221 0.000 2.281 9 K HA 0.245 4.565 4.320 0.000 0.000 0.272 9 K C -1.261 175.212 176.600 -0.211 0.000 1.048 9 K CA -0.447 55.785 56.287 -0.092 0.000 0.898 9 K CB 0.381 32.850 32.500 -0.051 0.000 1.128 9 K HN 0.282 nan 8.250 nan 0.000 0.460 10 F N 1.936 121.886 119.950 -0.000 0.000 2.461 10 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 10 F C 0.602 176.402 175.800 -0.000 0.000 1.073 10 F CA -0.789 57.211 58.000 -0.000 0.000 1.017 10 F CB 0.756 39.756 39.000 -0.000 0.000 1.301 10 F HN 0.217 nan 8.300 nan 0.000 0.492 11 K N 0.671 121.194 120.400 0.206 0.000 2.326 11 K HA 0.319 4.639 4.320 0.000 0.000 0.275 11 K C 0.061 176.723 176.600 0.103 0.000 1.018 11 K CA -0.432 55.922 56.287 0.112 0.000 0.962 11 K CB 0.790 33.339 32.500 0.081 0.000 0.953 11 K HN 0.727 nan 8.250 nan 0.000 0.475 12 S N 1.908 117.648 115.700 0.067 0.000 2.608 12 S HA 0.131 4.601 4.470 0.000 0.000 0.261 12 S C 1.439 176.057 174.600 0.031 0.000 1.314 12 S CA -0.591 57.636 58.200 0.046 0.000 0.992 12 S CB 0.441 63.661 63.200 0.034 0.000 0.935 12 S HN 0.555 nan 8.310 nan 0.000 0.564 13 I N 0.758 121.338 120.570 0.016 0.000 2.127 13 I HA -0.188 3.982 4.170 0.000 0.000 0.241 13 I C 3.072 179.196 176.117 0.011 0.000 1.075 13 I CA 1.628 62.933 61.300 0.009 0.000 1.334 13 I CB -0.354 37.646 38.000 0.001 0.000 1.040 13 I HN 0.752 nan 8.210 nan 0.000 0.405 14 R N 0.787 121.294 120.500 0.012 0.000 2.091 14 R HA -0.220 4.120 4.340 0.000 0.000 0.238 14 R C 2.176 178.484 176.300 0.013 0.000 1.136 14 R CA 1.836 57.942 56.100 0.011 0.000 0.959 14 R CB -0.129 30.177 30.300 0.010 0.000 0.856 14 R HN 0.436 nan 8.270 nan 0.000 0.437 15 E N -1.020 119.191 120.200 0.018 0.000 2.077 15 E HA -0.148 4.202 4.350 0.000 0.000 0.193 15 E C 1.905 178.517 176.600 0.020 0.000 0.989 15 E CA 1.763 58.175 56.400 0.020 0.000 0.800 15 E CB -0.038 29.678 29.700 0.026 0.000 0.746 15 E HN 0.358 nan 8.360 nan 0.000 0.452 16 T N 1.217 115.784 114.554 0.022 0.000 2.684 16 T HA -0.194 4.156 4.350 0.000 0.000 0.267 16 T C 1.916 176.625 174.700 0.014 0.000 1.036 16 T CA 1.359 63.471 62.100 0.021 0.000 1.148 16 T CB -0.150 68.730 68.868 0.020 0.000 0.863 16 T HN 0.127 nan 8.240 nan 0.000 0.436 17 M N 0.576 120.183 119.600 0.011 0.000 2.067 17 M HA -0.106 4.374 4.480 0.000 0.000 0.260 17 M C 2.394 178.699 176.300 0.008 0.000 1.069 17 M CA 1.754 57.059 55.300 0.008 0.000 1.117 17 M CB -0.380 32.224 32.600 0.006 0.000 1.334 17 M HN 0.092 nan 8.290 nan 0.000 0.407 18 K N -0.018 120.387 120.400 0.009 0.000 2.103 18 K HA -0.221 4.099 4.320 0.000 0.000 0.207 18 K C 1.902 178.507 176.600 0.008 0.000 1.048 18 K CA 1.449 57.741 56.287 0.008 0.000 0.930 18 K CB -0.240 32.264 32.500 0.008 0.000 0.716 18 K HN 0.392 nan 8.250 nan 0.000 0.444 19 E N 1.045 121.251 120.200 0.010 0.000 2.204 19 E HA -0.146 4.204 4.350 0.000 0.000 0.194 19 E C 0.910 177.515 176.600 0.009 0.000 0.989 19 E CA 0.982 57.388 56.400 0.010 0.000 0.824 19 E CB 0.264 29.972 29.700 0.013 0.000 0.756 19 E HN 0.165 nan 8.360 nan 0.000 0.477 20 K N -0.847 119.558 120.400 0.008 0.000 2.437 20 K HA 0.125 4.445 4.320 0.000 0.000 0.198 20 K C 0.385 176.988 176.600 0.005 0.000 1.024 20 K CA 0.440 56.731 56.287 0.007 0.000 1.148 20 K CB 0.957 33.462 32.500 0.007 0.000 0.860 20 K HN 0.212 nan 8.250 nan 0.000 0.515 21 G N 1.674 110.478 108.800 0.006 0.000 2.203 21 G HA2 -0.215 3.745 3.960 0.000 0.000 0.231 21 G HA3 -0.215 3.745 3.960 0.000 0.000 0.231 21 G C -0.229 174.673 174.900 0.004 0.000 1.058 21 G CA -0.194 44.909 45.100 0.005 0.000 0.781 21 G HN 0.152 nan 8.290 nan 0.000 0.496 22 L N 0.000 121.226 121.223 0.005 0.000 2.949 22 L HA 0.000 4.340 4.340 0.000 0.000 0.249 22 L CA 0.000 54.842 54.840 0.004 0.000 0.813 22 L CB 0.000 42.061 42.059 0.004 0.000 0.961 22 L HN 0.000 nan 8.230 nan 0.000 0.502