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 1u9f_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSXYHIEN ELARIKKLLG E 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 0.000 176.300 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.317 120.918 119.600 0.001 0.000 2.159 2 M HA -0.083 4.393 4.480 -0.006 0.000 0.263 2 M C 2.136 178.437 176.300 0.002 0.000 1.063 2 M CA 1.462 56.763 55.300 0.001 0.000 1.110 2 M CB -0.196 32.405 32.600 0.002 0.000 1.374 2 M HN 0.004 nan 8.290 nan 0.000 0.411 3 K N 0.777 121.178 120.400 0.002 0.000 2.057 3 K HA -0.154 4.162 4.320 -0.006 0.000 0.206 3 K C 1.811 178.412 176.600 0.002 0.000 1.050 3 K CA 1.625 57.913 56.287 0.002 0.000 0.935 3 K CB -0.216 32.285 32.500 0.002 0.000 0.715 3 K HN 0.464 nan 8.250 nan 0.000 0.439 4 Q N 0.235 120.036 119.800 0.001 0.000 2.061 4 Q HA -0.121 4.216 4.340 -0.006 0.000 0.204 4 Q C 2.283 178.283 176.000 0.001 0.000 0.984 4 Q CA 1.690 57.493 55.803 0.001 0.000 0.846 4 Q CB -0.164 28.574 28.738 0.000 0.000 0.902 4 Q HN 0.290 nan 8.270 nan 0.000 0.421 5 I N 0.849 121.420 120.570 0.000 0.000 2.113 5 I HA -0.356 3.811 4.170 -0.006 0.000 0.242 5 I C 2.155 178.273 176.117 0.001 0.000 1.064 5 I CA 1.540 62.840 61.300 0.000 0.000 1.320 5 I CB -0.316 37.684 38.000 0.000 0.000 1.028 5 I HN 0.282 nan 8.210 nan 0.000 0.406 6 E N 0.632 120.833 120.200 0.002 0.000 2.049 6 E HA -0.266 4.080 4.350 -0.006 0.000 0.198 6 E C 1.843 178.445 176.600 0.004 0.000 1.007 6 E CA 1.700 58.102 56.400 0.004 0.000 0.809 6 E CB -0.153 29.550 29.700 0.004 0.000 0.749 6 E HN 0.452 nan 8.360 nan 0.000 0.450 7 D N 0.569 120.971 120.400 0.003 0.000 2.133 7 D HA -0.185 4.452 4.640 -0.006 0.000 0.192 7 D C 1.774 178.075 176.300 0.002 0.000 1.001 7 D CA 1.325 55.327 54.000 0.003 0.000 0.844 7 D CB -0.141 40.660 40.800 0.002 0.000 0.944 7 D HN 0.141 nan 8.370 nan 0.000 0.447 8 K N 0.011 120.411 120.400 0.000 0.000 2.057 8 K HA -0.019 4.297 4.320 -0.006 0.000 0.206 8 K C 2.407 179.005 176.600 -0.003 0.000 1.050 8 K CA 0.382 56.668 56.287 -0.002 0.000 0.935 8 K CB -0.151 32.347 32.500 -0.002 0.000 0.715 8 K HN 0.132 nan 8.250 nan 0.000 0.439 9 L N 1.315 122.537 121.223 -0.002 0.000 2.042 9 L HA -0.216 4.120 4.340 -0.006 0.000 0.210 9 L C 2.440 179.310 176.870 -0.000 0.000 1.076 9 L CA 1.209 56.048 54.840 -0.003 0.000 0.749 9 L CB -0.342 41.717 42.059 0.001 0.000 0.893 9 L HN 0.169 nan 8.230 nan 0.000 0.432 10 E N -0.171 120.032 120.200 0.005 0.000 2.106 10 E HA -0.260 4.086 4.350 -0.006 0.000 0.192 10 E C 2.011 178.616 176.600 0.008 0.000 0.984 10 E CA 1.072 57.479 56.400 0.011 0.000 0.806 10 E CB -0.104 29.604 29.700 0.012 0.000 0.750 10 E HN 0.523 nan 8.360 nan 0.000 0.458 11 E N 0.556 120.757 120.200 0.003 0.000 2.085 11 E HA -0.164 4.182 4.350 -0.006 0.000 0.194 11 E C 2.184 178.781 176.600 -0.005 0.000 0.994 11 E CA 0.825 57.225 56.400 0.000 0.000 0.801 11 E CB -0.058 29.642 29.700 -0.001 0.000 0.743 11 E HN 0.186 nan 8.360 nan 0.000 0.453 12 I N 0.579 121.142 120.570 -0.012 0.000 2.202 12 I HA -0.275 3.892 4.170 -0.006 0.000 0.242 12 I C 2.340 178.429 176.117 -0.046 0.000 1.091 12 I CA 0.789 62.073 61.300 -0.026 0.000 1.368 12 I CB -0.127 37.855 38.000 -0.030 0.000 1.058 12 I HN 0.186 nan 8.210 nan 0.000 0.410 13 L N -0.094 121.105 121.223 -0.039 0.000 2.083 13 L HA -0.148 4.188 4.340 -0.006 0.000 0.209 13 L C 1.653 178.516 176.870 -0.011 0.000 1.083 13 L CA 0.576 55.384 54.840 -0.054 0.000 0.752 13 L CB -0.494 41.571 42.059 0.009 0.000 0.899 13 L HN 0.174 nan 8.230 nan 0.000 0.433 17 H N 1.857 121.009 119.070 0.137 0.000 2.357 17 H HA -0.165 4.395 4.556 0.006 0.000 0.296 17 H C 1.751 177.103 175.328 0.041 0.000 1.108 17 H CA 2.657 58.748 56.048 0.071 0.000 1.273 17 H CB -0.251 29.540 29.762 0.048 0.000 1.367 17 H HN 0.450 nan 8.280 nan 0.000 0.498 18 I N 0.132 120.633 120.570 -0.115 0.000 2.202 18 I HA -0.225 3.942 4.170 -0.006 0.000 0.242 18 I C 2.473 178.529 176.117 -0.102 0.000 1.091 18 I CA 1.530 62.728 61.300 -0.170 0.000 1.368 18 I CB -0.322 37.626 38.000 -0.086 0.000 1.058 18 I HN 0.393 nan 8.210 nan 0.000 0.410 19 E N 0.778 120.962 120.200 -0.026 0.000 2.070 19 E HA -0.260 4.086 4.350 -0.006 0.000 0.197 19 E C 1.866 178.467 176.600 0.003 0.000 1.004 19 E CA 1.570 57.976 56.400 0.010 0.000 0.805 19 E CB -0.148 29.597 29.700 0.074 0.000 0.744 19 E HN 0.483 nan 8.360 nan 0.000 0.451 20 N N 0.573 119.281 118.700 0.012 0.000 2.188 20 N HA -0.125 4.611 4.740 -0.006 0.000 0.184 20 N C 1.590 177.078 175.510 -0.035 0.000 1.018 20 N CA 0.785 53.842 53.050 0.013 0.000 0.858 20 N CB -0.169 38.360 38.487 0.070 0.000 0.989 20 N HN 0.132 nan 8.380 nan 0.000 0.426 21 E N 0.842 120.967 120.200 -0.125 0.000 2.110 21 E HA -0.053 4.293 4.350 -0.006 0.000 0.193 21 E C 2.164 178.720 176.600 -0.073 0.000 0.988 21 E CA 0.376 56.698 56.400 -0.130 0.000 0.804 21 E CB -0.284 29.267 29.700 -0.247 0.000 0.745 21 E HN 0.398 nan 8.360 nan 0.000 0.458 22 L N 0.288 121.473 121.223 -0.063 0.000 2.093 22 L HA -0.094 4.242 4.340 -0.006 0.000 0.208 22 L C 2.469 179.327 176.870 -0.020 0.000 1.085 22 L CA 1.020 55.837 54.840 -0.037 0.000 0.755 22 L CB -0.442 41.598 42.059 -0.032 0.000 0.904 22 L HN 0.048 nan 8.230 nan 0.000 0.435 23 A N 0.220 123.032 122.820 -0.013 0.000 1.933 23 A HA -0.247 4.069 4.320 -0.006 0.000 0.218 23 A C 2.326 179.908 177.584 -0.004 0.000 1.175 23 A CA 1.765 53.800 52.037 -0.003 0.000 0.628 23 A CB -0.462 18.541 19.000 0.005 0.000 0.814 23 A HN 0.306 nan 8.150 nan 0.000 0.444 24 R N 0.273 120.770 120.500 -0.006 0.000 2.091 24 R HA -0.054 4.282 4.340 -0.006 0.000 0.238 24 R C 1.750 178.047 176.300 -0.007 0.000 1.136 24 R CA 1.893 57.990 56.100 -0.004 0.000 0.959 24 R CB -0.745 29.553 30.300 -0.003 0.000 0.856 24 R HN 0.538 nan 8.270 nan 0.000 0.437 25 I N 0.732 121.295 120.570 -0.013 0.000 2.179 25 I HA -0.317 3.850 4.170 -0.006 0.000 0.242 25 I C 2.487 178.600 176.117 -0.007 0.000 1.088 25 I CA 1.711 63.004 61.300 -0.012 0.000 1.357 25 I CB -0.408 37.582 38.000 -0.017 0.000 1.051 25 I HN 0.309 nan 8.210 nan 0.000 0.409 26 K N 1.517 121.913 120.400 -0.007 0.000 2.034 26 K HA -0.284 4.033 4.320 -0.006 0.000 0.214 26 K C 2.129 178.728 176.600 -0.002 0.000 1.051 26 K CA 1.905 58.189 56.287 -0.004 0.000 0.931 26 K CB -0.089 32.409 32.500 -0.003 0.000 0.715 26 K HN 0.204 nan 8.250 nan 0.000 0.446 27 K N 0.336 120.735 120.400 -0.001 0.000 2.032 27 K HA -0.159 4.158 4.320 -0.006 0.000 0.209 27 K C 2.240 178.840 176.600 -0.000 0.000 1.048 27 K CA 1.789 58.076 56.287 0.000 0.000 0.927 27 K CB -0.259 32.242 32.500 0.002 0.000 0.712 27 K HN 0.164 nan 8.250 nan 0.000 0.441 28 L N 0.748 121.970 121.223 -0.001 0.000 2.127 28 L HA -0.195 4.141 4.340 -0.006 0.000 0.211 28 L C 2.065 178.935 176.870 -0.001 0.000 1.089 28 L CA 0.623 55.462 54.840 -0.000 0.000 0.757 28 L CB -0.296 41.762 42.059 -0.001 0.000 0.899 28 L HN 0.107 nan 8.230 nan 0.000 0.434 29 L N -0.101 121.121 121.223 -0.002 0.000 2.465 29 L HA 0.053 4.389 4.340 -0.006 0.000 0.224 29 L C 1.746 178.615 176.870 -0.001 0.000 1.145 29 L CA 1.411 56.250 54.840 -0.002 0.000 0.834 29 L CB -1.399 40.658 42.059 -0.003 0.000 0.944 29 L HN 0.451 nan 8.230 nan 0.000 0.451 30 G N -0.661 108.139 108.800 -0.001 0.000 2.136 30 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.242 30 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.242 30 G C 0.368 175.268 174.900 -0.000 0.000 0.989 30 G CA 0.539 45.639 45.100 -0.000 0.000 0.682 30 G HN 0.420 nan 8.290 nan 0.000 0.522 31 E N 0.000 120.200 120.200 -0.000 0.000 2.725 31 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 31 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 31 E CB 0.000 29.700 29.700 0.000 0.000 0.812 31 E HN 0.000 nan 8.360 nan 0.000 0.440