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 2ccf_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIS NELARIKKLL GE 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 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 1.388 120.989 119.600 0.001 0.000 2.149 2 M HA -0.026 4.444 4.480 -0.016 0.000 0.261 2 M C 2.301 178.602 176.300 0.001 0.000 1.064 2 M CA 3.637 58.938 55.300 0.001 0.000 1.102 2 M CB -1.460 31.141 32.600 0.001 0.000 1.369 2 M HN 1.156 nan 8.290 nan 0.000 0.408 3 K N -0.679 119.722 120.400 0.001 0.000 2.228 3 K HA -0.078 4.233 4.320 -0.016 0.000 0.202 3 K C 1.964 178.566 176.600 0.002 0.000 1.051 3 K CA 1.731 58.019 56.287 0.001 0.000 0.960 3 K CB -0.729 31.771 32.500 0.001 0.000 0.743 3 K HN 0.836 nan 8.250 nan 0.000 0.458 4 Q N 0.054 119.856 119.800 0.003 0.000 2.050 4 Q HA 0.033 4.363 4.340 -0.016 0.000 0.202 4 Q C 2.215 178.218 176.000 0.004 0.000 0.980 4 Q CA 2.547 58.352 55.803 0.004 0.000 0.840 4 Q CB -0.328 28.412 28.738 0.004 0.000 0.898 4 Q HN 0.558 nan 8.270 nan 0.000 0.424 5 I N 0.278 120.851 120.570 0.004 0.000 2.208 5 I HA -0.300 3.860 4.170 -0.016 0.000 0.245 5 I C 2.416 178.535 176.117 0.004 0.000 1.097 5 I CA 1.397 62.700 61.300 0.004 0.000 1.363 5 I CB -0.304 37.698 38.000 0.003 0.000 1.051 5 I HN 0.347 nan 8.210 nan 0.000 0.413 6 E N 1.054 121.255 120.200 0.002 0.000 2.077 6 E HA -0.261 4.080 4.350 -0.016 0.000 0.193 6 E C 1.667 178.268 176.600 0.002 0.000 0.989 6 E CA 1.555 57.956 56.400 0.001 0.000 0.800 6 E CB 0.081 29.781 29.700 -0.000 0.000 0.746 6 E HN 0.373 nan 8.360 nan 0.000 0.452 7 D N 0.345 120.747 120.400 0.003 0.000 2.117 7 D HA -0.165 4.465 4.640 -0.016 0.000 0.197 7 D C 1.844 178.149 176.300 0.008 0.000 0.987 7 D CA 1.143 55.146 54.000 0.005 0.000 0.829 7 D CB -0.132 40.671 40.800 0.005 0.000 0.961 7 D HN 0.084 nan 8.370 nan 0.000 0.460 8 K N 0.450 120.855 120.400 0.009 0.000 2.057 8 K HA -0.028 4.283 4.320 -0.016 0.000 0.206 8 K C 2.174 178.782 176.600 0.013 0.000 1.050 8 K CA 0.627 56.921 56.287 0.012 0.000 0.935 8 K CB -0.262 32.245 32.500 0.010 0.000 0.715 8 K HN 0.063 nan 8.250 nan 0.000 0.439 9 L N 0.883 122.112 121.223 0.010 0.000 2.042 9 L HA -0.188 4.142 4.340 -0.016 0.000 0.210 9 L C 2.701 179.576 176.870 0.010 0.000 1.076 9 L CA 1.550 56.395 54.840 0.009 0.000 0.749 9 L CB -0.577 41.485 42.059 0.005 0.000 0.893 9 L HN 0.373 nan 8.230 nan 0.000 0.432 10 E N 0.460 120.664 120.200 0.006 0.000 2.110 10 E HA -0.275 4.066 4.350 -0.016 0.000 0.193 10 E C 1.992 178.601 176.600 0.015 0.000 0.988 10 E CA 1.432 57.834 56.400 0.003 0.000 0.804 10 E CB 0.127 29.827 29.700 -0.000 0.000 0.745 10 E HN 0.561 nan 8.360 nan 0.000 0.458 11 E N 0.206 120.420 120.200 0.022 0.000 2.047 11 E HA -0.149 4.191 4.350 -0.016 0.000 0.191 11 E C 2.347 178.976 176.600 0.048 0.000 0.987 11 E CA 0.953 57.375 56.400 0.037 0.000 0.799 11 E CB -0.108 29.612 29.700 0.032 0.000 0.752 11 E HN 0.267 nan 8.360 nan 0.000 0.449 12 I N 0.819 121.412 120.570 0.038 0.000 2.315 12 I HA -0.267 3.894 4.170 -0.016 0.000 0.248 12 I C 2.362 178.507 176.117 0.048 0.000 1.117 12 I CA 0.739 62.064 61.300 0.041 0.000 1.404 12 I CB -0.079 37.939 38.000 0.029 0.000 1.071 12 I HN 0.212 nan 8.210 nan 0.000 0.419 13 L N 0.213 121.458 121.223 0.036 0.000 2.046 13 L HA -0.228 4.103 4.340 -0.016 0.000 0.208 13 L C 2.808 179.714 176.870 0.059 0.000 1.077 13 L CA 1.775 56.636 54.840 0.035 0.000 0.747 13 L CB -0.651 41.411 42.059 0.005 0.000 0.896 13 L HN 0.373 nan 8.230 nan 0.000 0.432 14 S N -0.482 115.252 115.700 0.055 0.000 2.399 14 S HA -0.208 4.253 4.470 -0.016 0.000 0.231 14 S C 1.956 176.657 174.600 0.169 0.000 1.022 14 S CA 0.992 59.244 58.200 0.087 0.000 0.983 14 S CB -0.241 63.013 63.200 0.091 0.000 0.803 14 S HN 0.360 nan 8.310 nan 0.000 0.480 15 K N 0.723 121.222 120.400 0.166 0.000 2.103 15 K HA 0.211 4.522 4.320 -0.016 0.000 0.204 15 K C 2.084 178.774 176.600 0.149 0.000 1.052 15 K CA 1.162 57.564 56.287 0.191 0.000 0.945 15 K CB -0.316 32.251 32.500 0.111 0.000 0.722 15 K HN 0.346 nan 8.250 nan 0.000 0.443 16 L N -0.298 120.991 121.223 0.111 0.000 2.179 16 L HA -0.135 4.195 4.340 -0.016 0.000 0.208 16 L C 2.294 179.226 176.870 0.102 0.000 1.096 16 L CA 0.645 55.536 54.840 0.086 0.000 0.779 16 L CB -0.274 41.828 42.059 0.072 0.000 0.922 16 L HN 0.185 nan 8.230 nan 0.000 0.443 17 Y N 0.207 120.482 120.300 -0.042 0.000 2.224 17 Y HA -0.281 4.260 4.550 -0.015 0.000 0.289 17 Y C 2.769 178.616 175.900 -0.088 0.000 1.146 17 Y CA 1.513 59.555 58.100 -0.096 0.000 1.182 17 Y CB -0.361 37.976 38.460 -0.205 0.000 0.983 17 Y HN 0.222 nan 8.280 nan 0.000 0.524 18 H N -0.627 118.379 119.070 -0.106 0.000 2.423 18 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 18 H C 2.475 177.714 175.328 -0.150 0.000 1.075 18 H CA 1.822 57.755 56.048 -0.191 0.000 1.342 18 H CB -0.179 29.549 29.762 -0.057 0.000 1.395 18 H HN 0.387 nan 8.280 nan 0.000 0.530 19 I N 0.070 120.668 120.570 0.047 0.000 2.252 19 I HA -0.204 3.957 4.170 -0.016 0.000 0.245 19 I C 2.366 178.465 176.117 -0.031 0.000 1.102 19 I CA 0.792 62.098 61.300 0.010 0.000 1.385 19 I CB -0.083 37.933 38.000 0.027 0.000 1.064 19 I HN 0.041 nan 8.210 nan 0.000 0.414 20 S N 0.784 116.454 115.700 -0.050 0.000 2.402 20 S HA -0.123 4.337 4.470 -0.016 0.000 0.229 20 S C 1.720 176.254 174.600 -0.110 0.000 1.021 20 S CA 1.039 59.205 58.200 -0.057 0.000 0.974 20 S CB -0.316 62.867 63.200 -0.029 0.000 0.800 20 S HN 0.430 nan 8.310 nan 0.000 0.484 21 N N 1.464 120.030 118.700 -0.222 0.000 2.188 21 N HA -0.062 4.668 4.740 -0.016 0.000 0.184 21 N C 1.592 177.040 175.510 -0.102 0.000 1.018 21 N CA 0.980 53.903 53.050 -0.211 0.000 0.858 21 N CB -0.233 38.039 38.487 -0.359 0.000 0.989 21 N HN 0.569 nan 8.380 nan 0.000 0.426 22 E N 0.401 120.556 120.200 -0.075 0.000 2.158 22 E HA 0.027 4.368 4.350 -0.016 0.000 0.191 22 E C 1.974 178.553 176.600 -0.034 0.000 0.982 22 E CA 0.258 56.632 56.400 -0.043 0.000 0.823 22 E CB 0.006 29.689 29.700 -0.029 0.000 0.766 22 E HN 0.269 nan 8.360 nan 0.000 0.468 23 L N 0.741 121.944 121.223 -0.033 0.000 2.083 23 L HA -0.153 4.178 4.340 -0.016 0.000 0.209 23 L C 2.551 179.408 176.870 -0.021 0.000 1.083 23 L CA 0.930 55.757 54.840 -0.022 0.000 0.752 23 L CB -0.388 41.662 42.059 -0.016 0.000 0.899 23 L HN 0.135 nan 8.230 nan 0.000 0.433 24 A N 0.151 122.953 122.820 -0.030 0.000 1.930 24 A HA -0.225 4.086 4.320 -0.016 0.000 0.217 24 A C 2.439 180.010 177.584 -0.022 0.000 1.175 24 A CA 1.635 53.657 52.037 -0.025 0.000 0.627 24 A CB -0.517 18.464 19.000 -0.031 0.000 0.815 24 A HN 0.386 nan 8.150 nan 0.000 0.443 25 R N -0.321 120.163 120.500 -0.027 0.000 2.090 25 R HA 0.004 4.334 4.340 -0.016 0.000 0.228 25 R C 1.791 178.082 176.300 -0.015 0.000 1.110 25 R CA 1.463 57.551 56.100 -0.020 0.000 0.973 25 R CB -0.336 29.950 30.300 -0.023 0.000 0.869 25 R HN 0.511 nan 8.270 nan 0.000 0.440 26 I N 0.931 121.491 120.570 -0.015 0.000 2.233 26 I HA -0.225 3.935 4.170 -0.016 0.000 0.243 26 I C 2.595 178.706 176.117 -0.009 0.000 1.093 26 I CA 1.138 62.431 61.300 -0.012 0.000 1.380 26 I CB -0.261 37.732 38.000 -0.011 0.000 1.067 26 I HN 0.209 nan 8.210 nan 0.000 0.413 27 K N 1.219 121.613 120.400 -0.009 0.000 2.103 27 K HA -0.284 4.026 4.320 -0.016 0.000 0.207 27 K C 2.151 178.747 176.600 -0.006 0.000 1.048 27 K CA 1.684 57.967 56.287 -0.007 0.000 0.930 27 K CB 0.034 32.531 32.500 -0.007 0.000 0.716 27 K HN -0.010 nan 8.250 nan 0.000 0.444 28 K N 0.888 121.283 120.400 -0.007 0.000 2.025 28 K HA -0.058 4.252 4.320 -0.016 0.000 0.207 28 K C 1.996 178.593 176.600 -0.005 0.000 1.049 28 K CA 1.152 57.435 56.287 -0.006 0.000 0.933 28 K CB -0.145 32.350 32.500 -0.007 0.000 0.714 28 K HN 0.130 nan 8.250 nan 0.000 0.438 29 L N 0.189 121.408 121.223 -0.006 0.000 2.093 29 L HA -0.111 4.219 4.340 -0.016 0.000 0.208 29 L C 2.186 179.054 176.870 -0.005 0.000 1.085 29 L CA 0.886 55.723 54.840 -0.005 0.000 0.755 29 L CB -0.256 41.799 42.059 -0.006 0.000 0.904 29 L HN 0.200 nan 8.230 nan 0.000 0.435 30 L N -0.842 120.378 121.223 -0.005 0.000 2.156 30 L HA -0.074 4.257 4.340 -0.016 0.000 0.208 30 L C 2.503 179.371 176.870 -0.003 0.000 1.095 30 L CA 1.094 55.931 54.840 -0.004 0.000 0.770 30 L CB -0.846 41.211 42.059 -0.004 0.000 0.914 30 L HN 0.298 nan 8.230 nan 0.000 0.439 31 G N -0.611 108.187 108.800 -0.003 0.000 2.534 31 G HA2 -0.074 3.876 3.960 -0.016 0.000 0.217 31 G HA3 -0.074 3.876 3.960 -0.016 0.000 0.217 31 G C 0.672 175.571 174.900 -0.002 0.000 1.128 31 G CA 0.030 45.129 45.100 -0.002 0.000 0.784 31 G HN 0.349 nan 8.290 nan 0.000 0.542 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.341 4.350 -0.016 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000