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 1zij_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKXYHLE NEVARLKKLV GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.953 121.554 119.600 0.003 0.000 2.065 2 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 2 M C 2.032 178.334 176.300 0.004 0.000 1.071 2 M CA 2.089 57.392 55.300 0.004 0.000 1.109 2 M CB -0.159 32.443 32.600 0.004 0.000 1.313 2 M HN -0.057 nan 8.290 nan 0.000 0.408 3 K N 0.111 120.514 120.400 0.004 0.000 2.020 3 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 3 K C 1.920 178.523 176.600 0.005 0.000 1.050 3 K CA 2.419 58.709 56.287 0.005 0.000 0.929 3 K CB -0.740 31.762 32.500 0.004 0.000 0.714 3 K HN 0.557 nan 8.250 nan 0.000 0.443 4 Q N 0.295 120.097 119.800 0.004 0.000 2.096 4 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 4 Q C 2.033 178.036 176.000 0.005 0.000 0.993 4 Q CA 2.361 58.167 55.803 0.004 0.000 0.862 4 Q CB -0.733 28.007 28.738 0.003 0.000 0.915 4 Q HN 0.399 nan 8.270 nan 0.000 0.416 5 L N 0.422 121.648 121.223 0.005 0.000 2.027 5 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 5 L C 2.146 179.020 176.870 0.007 0.000 1.074 5 L CA 2.237 57.080 54.840 0.005 0.000 0.745 5 L CB -0.329 41.733 42.059 0.004 0.000 0.898 5 L HN 0.397 nan 8.230 nan 0.000 0.433 6 E N -1.148 119.057 120.200 0.008 0.000 2.152 6 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 6 E C 1.664 178.271 176.600 0.012 0.000 0.983 6 E CA 0.956 57.362 56.400 0.010 0.000 0.818 6 E CB -0.192 29.514 29.700 0.010 0.000 0.758 6 E HN 0.473 nan 8.360 nan 0.000 0.467 7 D N 1.269 121.675 120.400 0.010 0.000 2.087 7 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 7 D C 1.842 178.149 176.300 0.012 0.000 0.993 7 D CA 1.209 55.215 54.000 0.010 0.000 0.828 7 D CB -0.120 40.685 40.800 0.007 0.000 0.968 7 D HN -0.067 nan 8.370 nan 0.000 0.448 8 K N 0.708 121.113 120.400 0.010 0.000 2.052 8 K HA -0.154 4.166 4.320 -0.000 0.000 0.215 8 K C 2.026 178.633 176.600 0.012 0.000 1.053 8 K CA 1.077 57.369 56.287 0.009 0.000 0.934 8 K CB -0.707 31.797 32.500 0.007 0.000 0.717 8 K HN -0.017 nan 8.250 nan 0.000 0.450 9 V N 1.332 121.253 119.914 0.013 0.000 2.490 9 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 9 V C 2.208 178.319 176.094 0.028 0.000 1.061 9 V CA 1.857 64.167 62.300 0.016 0.000 1.064 9 V CB -0.434 31.397 31.823 0.015 0.000 0.670 9 V HN 0.370 nan 8.190 nan 0.000 0.461 10 E N -0.351 119.867 120.200 0.030 0.000 2.152 10 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 10 E C 2.184 178.813 176.600 0.049 0.000 0.983 10 E CA 0.717 57.143 56.400 0.043 0.000 0.818 10 E CB 0.049 29.770 29.700 0.035 0.000 0.758 10 E HN 0.681 nan 8.360 nan 0.000 0.467 11 E N 0.737 120.957 120.200 0.034 0.000 2.028 11 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 11 E C 2.325 178.946 176.600 0.035 0.000 0.988 11 E CA 0.543 56.961 56.400 0.031 0.000 0.799 11 E CB 0.039 29.751 29.700 0.019 0.000 0.755 11 E HN 0.154 nan 8.360 nan 0.000 0.447 12 L N 0.776 122.014 121.223 0.025 0.000 2.042 12 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 12 L C 2.616 179.495 176.870 0.014 0.000 1.076 12 L CA 0.873 55.721 54.840 0.012 0.000 0.749 12 L CB -0.385 41.674 42.059 -0.000 0.000 0.893 12 L HN 0.283 nan 8.230 nan 0.000 0.432 13 L N -0.440 120.806 121.223 0.038 0.000 2.042 13 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 13 L C 2.940 179.924 176.870 0.189 0.000 1.076 13 L CA 1.833 56.725 54.840 0.086 0.000 0.749 13 L CB -0.554 41.592 42.059 0.144 0.000 0.893 13 L HN 0.459 nan 8.230 nan 0.000 0.432 14 S N -0.242 115.547 115.700 0.147 0.000 2.356 14 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 14 S C 1.170 175.866 174.600 0.159 0.000 1.032 14 S CA 0.385 58.681 58.200 0.161 0.000 1.005 14 S CB -0.172 63.082 63.200 0.090 0.000 0.867 14 S HN 0.307 nan 8.310 nan 0.000 0.449 18 H N 1.337 120.499 119.070 0.154 0.000 2.387 18 H HA -0.074 4.482 4.556 -0.001 0.000 0.299 18 H C 1.708 177.070 175.328 0.056 0.000 1.090 18 H CA 1.961 58.062 56.048 0.087 0.000 1.332 18 H CB 0.005 29.803 29.762 0.059 0.000 1.386 18 H HN 0.301 nan 8.280 nan 0.000 0.516 19 L N 0.678 121.839 121.223 -0.103 0.000 2.012 19 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 19 L C 2.590 179.383 176.870 -0.129 0.000 1.073 19 L CA 1.641 56.380 54.840 -0.169 0.000 0.748 19 L CB -0.466 41.553 42.059 -0.068 0.000 0.891 19 L HN 0.401 nan 8.230 nan 0.000 0.431 20 E N -0.114 120.052 120.200 -0.058 0.000 2.118 20 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 20 E C 1.929 178.515 176.600 -0.024 0.000 0.992 20 E CA 1.070 57.454 56.400 -0.026 0.000 0.804 20 E CB -0.102 29.612 29.700 0.024 0.000 0.741 20 E HN 0.467 nan 8.360 nan 0.000 0.458 21 N N 0.691 119.377 118.700 -0.023 0.000 2.188 21 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 21 N C 1.661 177.129 175.510 -0.071 0.000 1.018 21 N CA 0.774 53.810 53.050 -0.023 0.000 0.858 21 N CB -0.038 38.459 38.487 0.016 0.000 0.989 21 N HN 0.153 nan 8.380 nan 0.000 0.426 22 E N 0.720 120.823 120.200 -0.162 0.000 2.072 22 E HA -0.056 4.293 4.350 -0.000 0.000 0.191 22 E C 2.098 178.646 176.600 -0.088 0.000 0.985 22 E CA 0.470 56.773 56.400 -0.161 0.000 0.801 22 E CB -0.207 29.318 29.700 -0.292 0.000 0.750 22 E HN 0.082 nan 8.360 nan 0.000 0.452 23 V N 1.446 121.313 119.914 -0.079 0.000 2.358 23 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 23 V C 2.429 178.503 176.094 -0.032 0.000 1.047 23 V CA 1.614 63.885 62.300 -0.049 0.000 1.035 23 V CB -0.770 31.026 31.823 -0.044 0.000 0.658 23 V HN 0.234 nan 8.190 nan 0.000 0.452 24 A N 0.957 123.760 122.820 -0.028 0.000 1.883 24 A HA -0.299 4.020 4.320 -0.000 0.000 0.217 24 A C 2.399 179.975 177.584 -0.013 0.000 1.186 24 A CA 2.399 54.427 52.037 -0.015 0.000 0.624 24 A CB -0.624 18.372 19.000 -0.007 0.000 0.822 24 A HN 0.618 nan 8.150 nan 0.000 0.444 25 R N -0.150 120.339 120.500 -0.018 0.000 2.081 25 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 25 R C 1.859 178.151 176.300 -0.013 0.000 1.131 25 R CA 1.728 57.821 56.100 -0.013 0.000 0.960 25 R CB -0.594 29.699 30.300 -0.012 0.000 0.856 25 R HN 0.452 nan 8.270 nan 0.000 0.436 26 L N 0.871 122.083 121.223 -0.019 0.000 2.191 26 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 26 L C 2.455 179.318 176.870 -0.012 0.000 1.103 26 L CA 1.165 55.995 54.840 -0.015 0.000 0.769 26 L CB -0.322 41.725 42.059 -0.020 0.000 0.908 26 L HN 0.226 nan 8.230 nan 0.000 0.438 27 K N 0.174 120.567 120.400 -0.012 0.000 2.365 27 K HA -0.106 4.214 4.320 -0.000 0.000 0.199 27 K C 1.796 178.392 176.600 -0.006 0.000 1.045 27 K CA 0.838 57.120 56.287 -0.009 0.000 0.962 27 K CB 0.189 32.683 32.500 -0.009 0.000 0.759 27 K HN 0.423 nan 8.250 nan 0.000 0.469 28 K N 0.232 120.629 120.400 -0.005 0.000 2.190 28 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 28 K C 1.490 178.088 176.600 -0.003 0.000 1.045 28 K CA 0.175 56.460 56.287 -0.003 0.000 0.976 28 K CB 0.172 32.671 32.500 -0.002 0.000 0.849 28 K HN 0.018 nan 8.250 nan 0.000 0.468 29 L N 2.286 123.507 121.223 -0.003 0.000 2.869 29 L HA -0.018 4.322 4.340 -0.000 0.000 0.259 29 L C 0.913 177.781 176.870 -0.002 0.000 1.162 29 L CA 0.418 55.257 54.840 -0.002 0.000 0.975 29 L CB -0.680 41.378 42.059 -0.002 0.000 1.217 29 L HN 0.021 nan 8.230 nan 0.000 0.418 30 V N -1.322 118.590 119.914 -0.003 0.000 5.812 30 V HA 0.461 4.581 4.120 -0.000 0.000 0.082 30 V C 0.401 176.494 176.094 -0.002 0.000 0.847 30 V CA -0.002 62.296 62.300 -0.003 0.000 1.309 30 V CB 1.035 32.855 31.823 -0.004 0.000 2.393 30 V HN 0.207 nan 8.190 nan 0.000 0.406 31 G N 0.794 109.592 108.800 -0.003 0.000 2.883 31 G HA2 0.453 4.413 3.960 -0.000 0.000 0.285 31 G HA3 0.453 4.413 3.960 -0.000 0.000 0.285 31 G C -0.649 174.249 174.900 -0.002 0.000 1.526 31 G CA -0.224 44.875 45.100 -0.002 0.000 1.062 31 G HN 0.323 nan 8.290 nan 0.000 0.550 32 E N 3.355 123.554 120.200 -0.002 0.000 3.111 32 E HA -0.096 4.254 4.350 -0.000 0.000 0.230 32 E C 0.941 177.540 176.600 -0.002 0.000 1.035 32 E CA 0.066 56.465 56.400 -0.002 0.000 0.944 32 E CB 0.276 29.976 29.700 -0.001 0.000 0.919 32 E HN 0.640 nan 8.360 nan 0.000 0.554 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535