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 2cce_1_B DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKLEE ILSKLYHISN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.302 176.300 0.004 0.000 1.140 2 M CA 0.000 55.302 55.300 0.003 0.000 0.988 2 M CB 0.000 nan 32.600 nan 0.000 1.302 3 K N -0.192 120.210 120.400 0.004 0.000 2.097 3 K HA 0.002 4.324 4.320 0.004 0.000 0.205 3 K C 1.791 178.394 176.600 0.005 0.000 1.050 3 K CA 2.560 58.850 56.287 0.004 0.000 0.938 3 K CB -0.677 31.825 32.500 0.003 0.000 0.718 3 K HN 0.973 nan 8.250 nan 0.000 0.442 4 Q N -0.065 119.738 119.800 0.004 0.000 2.084 4 Q HA -0.018 4.324 4.340 0.004 0.000 0.202 4 Q C 2.209 178.212 176.000 0.006 0.000 0.978 4 Q CA 1.728 57.534 55.803 0.004 0.000 0.844 4 Q CB -0.589 28.151 28.738 0.004 0.000 0.898 4 Q HN 0.498 nan 8.270 nan 0.000 0.426 5 I N 0.280 120.854 120.570 0.005 0.000 2.286 5 I HA -0.234 3.939 4.170 0.004 0.000 0.248 5 I C 2.580 178.702 176.117 0.008 0.000 1.115 5 I CA 1.672 62.975 61.300 0.006 0.000 1.392 5 I CB -1.649 36.354 38.000 0.005 0.000 1.065 5 I HN 0.655 nan 8.210 nan 0.000 0.418 6 E N -0.208 119.997 120.200 0.008 0.000 2.047 6 E HA -0.318 4.034 4.350 0.004 0.000 0.191 6 E C 1.840 178.447 176.600 0.012 0.000 0.987 6 E CA 1.614 58.020 56.400 0.010 0.000 0.799 6 E CB -0.881 nan 29.700 nan 0.000 0.752 6 E HN 0.677 nan 8.360 nan 0.000 0.449 7 D N 0.179 120.585 120.400 0.010 0.000 2.123 7 D HA -0.112 4.530 4.640 0.004 0.000 0.196 7 D C 2.361 178.668 176.300 0.013 0.000 0.992 7 D CA 2.604 56.611 54.000 0.011 0.000 0.833 7 D CB -0.254 40.551 40.800 0.007 0.000 0.954 7 D HN 0.551 nan 8.370 nan 0.000 0.455 8 K N 0.842 121.249 120.400 0.012 0.000 2.031 8 K HA -0.016 4.307 4.320 0.004 0.000 0.205 8 K C 2.425 179.034 176.600 0.016 0.000 1.049 8 K CA 0.828 57.123 56.287 0.012 0.000 0.939 8 K CB -1.217 31.288 32.500 0.009 0.000 0.717 8 K HN 0.153 nan 8.250 nan 0.000 0.438 9 L N 1.021 122.253 121.223 0.015 0.000 2.043 9 L HA -0.259 4.084 4.340 0.004 0.000 0.212 9 L C 2.925 179.813 176.870 0.029 0.000 1.075 9 L CA 2.001 56.853 54.840 0.019 0.000 0.752 9 L CB -0.584 41.486 42.059 0.017 0.000 0.891 9 L HN 0.462 nan 8.230 nan 0.000 0.432 10 E N -0.563 119.655 120.200 0.031 0.000 2.072 10 E HA -0.256 4.096 4.350 0.004 0.000 0.191 10 E C 2.038 178.667 176.600 0.048 0.000 0.985 10 E CA 1.211 57.636 56.400 0.042 0.000 0.801 10 E CB -0.145 29.574 29.700 0.032 0.000 0.750 10 E HN 0.575 nan 8.360 nan 0.000 0.452 11 E N -0.389 119.831 120.200 0.034 0.000 2.072 11 E HA -0.144 4.208 4.350 0.004 0.000 0.191 11 E C 2.205 178.829 176.600 0.041 0.000 0.985 11 E CA 1.193 57.613 56.400 0.034 0.000 0.801 11 E CB -0.166 29.546 29.700 0.021 0.000 0.750 11 E HN 0.386 nan 8.360 nan 0.000 0.452 12 I N 1.032 121.622 120.570 0.033 0.000 2.179 12 I HA -0.287 3.885 4.170 0.004 0.000 0.242 12 I C 2.557 178.693 176.117 0.033 0.000 1.088 12 I CA 0.774 62.090 61.300 0.026 0.000 1.357 12 I CB -0.183 37.825 38.000 0.014 0.000 1.051 12 I HN 0.254 nan 8.210 nan 0.000 0.409 13 L N -0.054 121.197 121.223 0.046 0.000 2.017 13 L HA -0.262 4.080 4.340 0.004 0.000 0.208 13 L C 2.763 179.724 176.870 0.152 0.000 1.073 13 L CA 2.003 56.879 54.840 0.059 0.000 0.745 13 L CB -0.330 41.791 42.059 0.103 0.000 0.894 13 L HN 0.319 nan 8.230 nan 0.000 0.432 14 S N -0.450 115.358 115.700 0.180 0.000 2.382 14 S HA -0.215 4.257 4.470 0.004 0.000 0.228 14 S C 1.946 176.660 174.600 0.191 0.000 1.027 14 S CA 1.255 59.588 58.200 0.222 0.000 0.991 14 S CB -0.069 63.201 63.200 0.115 0.000 0.823 14 S HN 0.368 nan 8.310 nan 0.000 0.469 15 K N 0.370 120.842 120.400 0.120 0.000 2.148 15 K HA 0.058 4.380 4.320 0.004 0.000 0.204 15 K C 2.075 178.748 176.600 0.122 0.000 1.050 15 K CA 1.099 57.460 56.287 0.123 0.000 0.942 15 K CB -0.301 32.244 32.500 0.075 0.000 0.724 15 K HN 0.402 nan 8.250 nan 0.000 0.446 16 L N -0.259 120.998 121.223 0.057 0.000 2.093 16 L HA -0.196 4.146 4.340 0.004 0.000 0.208 16 L C 2.179 179.021 176.870 -0.047 0.000 1.085 16 L CA 1.202 56.025 54.840 -0.027 0.000 0.755 16 L CB -0.433 41.562 42.059 -0.107 0.000 0.904 16 L HN 0.135 nan 8.230 nan 0.000 0.435 17 Y N -0.785 119.543 120.300 0.046 0.000 2.128 17 Y HA -0.336 4.214 4.550 0.001 0.000 0.284 17 Y C 2.842 178.782 175.900 0.066 0.000 1.154 17 Y CA 2.045 60.172 58.100 0.046 0.000 1.149 17 Y CB -0.665 37.824 38.460 0.048 0.000 0.976 17 Y HN 0.218 nan 8.280 nan 0.000 0.505 18 H N -0.173 118.990 119.070 0.154 0.000 2.290 18 H HA -0.169 4.388 4.556 0.003 0.000 0.298 18 H C 2.119 177.478 175.328 0.052 0.000 1.087 18 H CA 2.293 58.392 56.048 0.086 0.000 1.291 18 H CB -0.575 29.224 29.762 0.061 0.000 1.369 18 H HN 0.297 nan 8.280 nan 0.000 0.492 19 I N -0.758 119.785 120.570 -0.043 0.000 2.163 19 I HA -0.316 3.856 4.170 0.004 0.000 0.243 19 I C 2.764 178.822 176.117 -0.098 0.000 1.085 19 I CA 1.569 62.805 61.300 -0.106 0.000 1.347 19 I CB -0.505 37.478 38.000 -0.028 0.000 1.044 19 I HN 0.296 nan 8.210 nan 0.000 0.408 20 S N 0.937 116.604 115.700 -0.055 0.000 2.370 20 S HA -0.213 4.259 4.470 0.004 0.000 0.226 20 S C 1.867 176.447 174.600 -0.033 0.000 1.033 20 S CA 1.933 60.108 58.200 -0.042 0.000 1.011 20 S CB -0.316 62.858 63.200 -0.044 0.000 0.852 20 S HN 0.420 nan 8.310 nan 0.000 0.457 21 N N 1.206 119.889 118.700 -0.028 0.000 2.188 21 N HA -0.029 4.713 4.740 0.004 0.000 0.184 21 N C 1.721 177.180 175.510 -0.086 0.000 1.018 21 N CA 1.098 54.130 53.050 -0.031 0.000 0.858 21 N CB -0.496 37.997 38.487 0.010 0.000 0.989 21 N HN 0.609 nan 8.380 nan 0.000 0.426 22 E N 0.677 120.767 120.200 -0.184 0.000 2.077 22 E HA -0.101 4.251 4.350 0.004 0.000 0.193 22 E C 2.003 178.549 176.600 -0.090 0.000 0.989 22 E CA 0.660 56.959 56.400 -0.169 0.000 0.800 22 E CB -0.117 29.435 29.700 -0.247 0.000 0.746 22 E HN 0.289 nan 8.360 nan 0.000 0.452 23 L N 0.432 121.608 121.223 -0.078 0.000 2.046 23 L HA -0.175 4.168 4.340 0.004 0.000 0.208 23 L C 2.582 179.431 176.870 -0.034 0.000 1.077 23 L CA 0.951 55.762 54.840 -0.048 0.000 0.747 23 L CB -0.426 41.607 42.059 -0.043 0.000 0.896 23 L HN 0.145 nan 8.230 nan 0.000 0.432 24 A N -0.191 122.611 122.820 -0.031 0.000 1.933 24 A HA -0.241 4.081 4.320 0.004 0.000 0.218 24 A C 2.445 180.020 177.584 -0.015 0.000 1.175 24 A CA 1.644 53.672 52.037 -0.016 0.000 0.628 24 A CB -0.548 18.449 19.000 -0.006 0.000 0.814 24 A HN 0.318 nan 8.150 nan 0.000 0.444 25 R N -0.412 120.076 120.500 -0.021 0.000 2.092 25 R HA -0.031 4.311 4.340 0.004 0.000 0.231 25 R C 1.924 178.215 176.300 -0.014 0.000 1.119 25 R CA 1.438 57.529 56.100 -0.015 0.000 0.970 25 R CB -0.334 29.956 30.300 -0.017 0.000 0.864 25 R HN 0.587 nan 8.270 nan 0.000 0.440 26 I N 0.705 121.263 120.570 -0.020 0.000 2.202 26 I HA -0.283 3.889 4.170 0.004 0.000 0.242 26 I C 2.572 178.682 176.117 -0.012 0.000 1.091 26 I CA 1.282 62.573 61.300 -0.016 0.000 1.368 26 I CB -0.294 37.695 38.000 -0.020 0.000 1.058 26 I HN 0.178 nan 8.210 nan 0.000 0.410 27 K N 1.497 121.889 120.400 -0.013 0.000 2.032 27 K HA -0.269 4.053 4.320 0.004 0.000 0.209 27 K C 2.247 178.843 176.600 -0.006 0.000 1.048 27 K CA 1.723 58.005 56.287 -0.009 0.000 0.927 27 K CB -0.069 32.425 32.500 -0.010 0.000 0.712 27 K HN 0.105 nan 8.250 nan 0.000 0.441 28 K N 0.733 121.130 120.400 -0.006 0.000 2.009 28 K HA -0.166 4.156 4.320 0.004 0.000 0.210 28 K C 2.144 178.742 176.600 -0.003 0.000 1.049 28 K CA 1.658 57.943 56.287 -0.003 0.000 0.929 28 K CB -0.159 32.340 32.500 -0.002 0.000 0.714 28 K HN 0.157 nan 8.250 nan 0.000 0.440 29 L N 0.918 122.139 121.223 -0.004 0.000 2.042 29 L HA -0.217 4.125 4.340 0.004 0.000 0.210 29 L C 2.468 179.336 176.870 -0.003 0.000 1.076 29 L CA 1.175 56.013 54.840 -0.003 0.000 0.749 29 L CB -0.501 41.556 42.059 -0.003 0.000 0.893 29 L HN 0.267 nan 8.230 nan 0.000 0.432 30 L N -0.482 120.738 121.223 -0.004 0.000 2.131 30 L HA -0.112 4.231 4.340 0.004 0.000 0.210 30 L C 2.692 179.561 176.870 -0.003 0.000 1.092 30 L CA 1.127 55.965 54.840 -0.004 0.000 0.759 30 L CB -1.139 40.917 42.059 -0.005 0.000 0.903 30 L HN 0.306 nan 8.230 nan 0.000 0.435 31 G N -0.175 108.624 108.800 -0.003 0.000 2.433 31 G HA2 -0.163 3.799 3.960 0.004 0.000 0.216 31 G HA3 -0.163 3.799 3.960 0.004 0.000 0.216 31 G C 0.737 175.636 174.900 -0.001 0.000 1.186 31 G CA 0.200 45.299 45.100 -0.002 0.000 0.779 31 G HN 0.385 nan 8.290 nan 0.000 0.543 32 E N 0.000 120.199 120.200 -0.001 0.000 2.725 32 E HA 0.000 4.352 4.350 0.004 0.000 0.291 32 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 32 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440