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 1pyu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 3.897 124.468 120.570 0.001 0.000 2.336 2 I HA 0.544 4.714 4.170 0.000 0.000 0.292 2 I C 0.035 176.153 176.117 0.001 0.000 0.991 2 I CA -0.305 60.996 61.300 0.001 0.000 1.227 2 I CB 1.260 39.261 38.000 0.002 0.000 1.366 2 I HN 0.762 nan 8.210 nan 0.000 0.466 3 R N 3.788 124.289 120.500 0.001 0.000 2.540 3 R HA 0.511 4.852 4.340 0.000 0.000 0.287 3 R C -0.454 175.847 176.300 0.002 0.000 0.980 3 R CA -0.589 55.512 56.100 0.001 0.000 0.966 3 R CB 1.461 31.762 30.300 0.001 0.000 1.106 3 R HN 0.471 nan 8.270 nan 0.000 0.480 4 T N 3.753 118.309 114.554 0.002 0.000 2.749 4 T HA 0.454 4.804 4.350 0.000 0.000 0.287 4 T C 0.104 174.805 174.700 0.003 0.000 0.970 4 T CA -0.486 61.616 62.100 0.003 0.000 0.980 4 T CB 0.669 69.538 68.868 0.003 0.000 0.924 4 T HN 0.144 nan 8.240 nan 0.000 0.456 5 M N 2.986 122.588 119.600 0.003 0.000 2.530 5 M HA 0.422 4.902 4.480 0.000 0.000 0.307 5 M C -0.473 175.829 176.300 0.004 0.000 1.161 5 M CA -1.456 53.846 55.300 0.003 0.000 0.903 5 M CB 1.688 34.289 32.600 0.002 0.000 1.711 5 M HN 0.439 nan 8.290 nan 0.000 0.451 6 L N 3.379 124.604 121.223 0.004 0.000 2.584 6 L HA -0.040 4.300 4.340 0.000 0.000 0.272 6 L C 1.392 178.265 176.870 0.005 0.000 1.195 6 L CA 0.955 55.798 54.840 0.006 0.000 0.920 6 L CB 0.232 42.295 42.059 0.007 0.000 1.173 6 L HN 0.764 nan 8.230 nan 0.000 0.489 7 Q N 3.922 123.725 119.800 0.006 0.000 2.123 7 Q HA 0.218 4.558 4.340 0.000 0.000 0.196 7 Q C 0.377 176.380 176.000 0.006 0.000 0.958 7 Q CA 1.093 56.898 55.803 0.005 0.000 0.841 7 Q CB 0.489 29.230 28.738 0.005 0.000 0.915 7 Q HN 0.857 nan 8.270 nan 0.000 0.455 8 G N 0.196 109.001 108.800 0.009 0.000 2.489 8 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 8 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 8 G C -1.869 173.042 174.900 0.018 0.000 1.487 8 G CA -0.394 44.712 45.100 0.011 0.000 0.795 8 G HN 0.174 nan 8.290 nan 0.000 0.513 9 K N -0.820 119.595 120.400 0.025 0.000 2.575 9 K HA 0.712 5.032 4.320 0.000 0.000 0.279 9 K C -1.541 175.088 176.600 0.048 0.000 0.969 9 K CA -1.102 55.208 56.287 0.038 0.000 0.868 9 K CB 1.708 34.242 32.500 0.056 0.000 1.457 9 K HN 0.409 nan 8.250 nan 0.000 0.426 10 L N 2.318 123.568 121.223 0.045 0.000 2.265 10 L HA 0.366 4.706 4.340 0.000 0.000 0.289 10 L C -0.709 176.201 176.870 0.067 0.000 1.033 10 L CA -0.941 53.928 54.840 0.048 0.000 0.814 10 L CB 0.847 42.916 42.059 0.018 0.000 1.203 10 L HN 0.684 nan 8.230 nan 0.000 0.423 11 H N 4.922 123.990 119.070 -0.003 0.000 2.597 11 H HA 0.343 4.899 4.556 0.000 0.000 0.303 11 H C -0.334 174.992 175.328 -0.003 0.000 1.057 11 H CA -0.387 55.659 56.048 -0.003 0.000 1.261 11 H CB 0.330 30.091 29.762 -0.002 0.000 1.397 11 H HN 0.467 nan 8.280 nan 0.000 0.461 12 R N 2.453 122.721 120.500 -0.386 0.000 3.144 12 R HA -0.129 4.211 4.340 0.000 0.000 0.255 12 R C -0.622 175.617 176.300 -0.102 0.000 0.949 12 R CA 0.656 56.596 56.100 -0.265 0.000 0.649 12 R CB -2.108 28.020 30.300 -0.287 0.000 1.229 12 R HN 0.400 nan 8.270 nan 0.000 0.440 13 V N -2.649 117.220 119.914 -0.074 0.000 2.863 13 V HA 0.823 4.943 4.120 0.000 0.000 0.307 13 V C 0.681 176.752 176.094 -0.038 0.000 1.061 13 V CA -0.287 61.990 62.300 -0.039 0.000 1.024 13 V CB 1.584 33.393 31.823 -0.023 0.000 1.049 13 V HN 0.355 nan 8.190 nan 0.000 0.471 14 K N 2.344 122.729 120.400 -0.024 0.000 2.159 14 K HA 0.713 5.033 4.320 0.000 0.000 0.266 14 K C -0.503 176.090 176.600 -0.012 0.000 0.975 14 K CA -0.474 55.801 56.287 -0.020 0.000 0.865 14 K CB 1.341 33.833 32.500 -0.013 0.000 1.087 14 K HN 0.965 nan 8.250 nan 0.000 0.446 15 V N 3.237 123.143 119.914 -0.013 0.000 2.485 15 V HA 0.064 4.184 4.120 0.000 0.000 0.287 15 V C 1.748 177.846 176.094 0.008 0.000 1.022 15 V CA 0.866 63.162 62.300 -0.006 0.000 1.067 15 V CB 0.560 32.374 31.823 -0.015 0.000 0.967 15 V HN 1.083 nan 8.190 nan 0.000 0.479 16 T N 0.499 115.070 114.554 0.030 0.000 3.014 16 T HA 0.128 4.478 4.350 0.000 0.000 0.250 16 T C 0.489 175.258 174.700 0.115 0.000 1.060 16 T CA 0.282 62.414 62.100 0.053 0.000 1.040 16 T CB 0.080 68.976 68.868 0.046 0.000 0.971 16 T HN 0.692 nan 8.240 nan 0.000 0.497 17 H N -0.192 118.868 119.070 -0.016 0.000 3.046 17 H HA 0.593 5.149 4.556 0.000 0.000 0.363 17 H C -2.126 173.191 175.328 -0.018 0.000 1.203 17 H CA -0.397 55.644 56.048 -0.012 0.000 1.169 17 H CB 2.139 31.896 29.762 -0.009 0.000 1.851 17 H HN 0.295 nan 8.280 nan 0.000 0.546 18 A N 2.787 125.377 122.820 -0.383 0.000 2.547 18 A HA 0.537 4.857 4.320 0.000 0.000 0.279 18 A C -1.374 176.048 177.584 -0.271 0.000 1.088 18 A CA 0.115 52.030 52.037 -0.204 0.000 0.796 18 A CB 0.520 19.443 19.000 -0.128 0.000 1.308 18 A HN 0.824 nan 8.150 nan 0.000 0.415 19 D N 1.906 122.241 120.400 -0.108 0.000 2.696 19 D HA 0.548 5.188 4.640 0.000 0.000 0.251 19 D C 0.735 177.053 176.300 0.029 0.000 1.188 19 D CA -0.397 53.590 54.000 -0.021 0.000 0.876 19 D CB 1.045 nan 40.800 nan 0.000 1.334 19 D HN 0.515 nan 8.370 nan 0.000 0.540 20 L N 0.197 121.393 121.223 -0.044 0.000 2.081 20 L HA -0.092 4.248 4.340 0.000 0.000 0.212 20 L C 0.851 177.704 176.870 -0.028 0.000 1.080 20 L CA 0.890 55.683 54.840 -0.079 0.000 0.754 20 L CB -0.070 41.875 42.059 -0.190 0.000 0.893 20 L HN 0.639 nan 8.230 nan 0.000 0.433 21 H N -0.887 118.236 119.070 0.088 0.000 3.015 21 H HA 0.163 4.719 4.556 0.000 0.000 0.268 21 H C -1.154 174.296 175.328 0.204 0.000 1.113 21 H CA 0.203 56.315 56.048 0.107 0.000 1.479 21 H CB -0.152 29.658 29.762 0.080 0.000 1.493 21 H HN 0.030 nan 8.280 nan 0.000 0.486 22 Y N 1.984 122.376 120.300 0.153 0.000 2.441 22 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 22 Y C -0.847 175.097 175.900 0.074 0.000 1.061 22 Y CA -0.729 57.431 58.100 0.100 0.000 1.032 22 Y CB 1.503 40.007 38.460 0.074 0.000 1.266 22 Y HN 0.432 nan 8.280 nan 0.000 0.441 23 E N 4.632 124.475 120.200 -0.595 0.000 2.346 23 E HA 0.575 4.925 4.350 0.000 0.000 0.239 23 E C -0.595 175.584 176.600 -0.701 0.000 0.943 23 E CA -0.404 55.722 56.400 -0.456 0.000 0.751 23 E CB 1.203 30.768 29.700 -0.225 0.000 1.241 23 E HN 0.912 nan 8.360 nan 0.000 0.423 24 G N 0.000 108.447 108.800 -0.589 0.000 5.446 24 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G CA 0.000 44.944 45.100 -0.260 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925