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 1r48_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGGDNIEQKI DDIDHEIADL QAKRTRLVQQ HPR 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 C HA 0.000 4.461 4.460 0.001 0.000 0.325 1 C C 0.000 174.991 174.990 0.001 0.000 1.270 1 C CA 0.000 59.019 59.018 0.001 0.000 1.963 1 C CB 0.000 27.741 27.740 0.001 0.000 2.134 2 G N 0.773 109.574 108.800 0.001 0.000 3.919 2 G HA2 0.005 3.967 3.960 0.002 0.000 0.284 2 G HA3 0.005 3.967 3.960 0.002 0.000 0.284 2 G C -0.078 174.823 174.900 0.001 0.000 2.841 2 G CA 0.828 45.929 45.100 0.002 0.000 0.605 2 G HN -0.283 8.007 8.290 0.001 0.000 0.337 3 G N 1.055 109.855 108.800 0.001 0.000 2.575 3 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 3 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 3 G C -0.180 174.721 174.900 0.001 0.000 1.262 3 G CA 1.344 46.444 45.100 0.001 0.000 0.807 3 G HN 0.198 8.488 8.290 0.001 0.000 0.567 4 D N -1.582 118.819 120.400 0.001 0.000 2.562 4 D HA 0.047 4.688 4.640 0.002 0.000 0.246 4 D C -0.040 176.261 176.300 0.002 0.000 1.347 4 D CA -0.172 53.829 54.000 0.002 0.000 0.800 4 D CB 1.113 41.914 40.800 0.001 0.000 1.111 4 D HN -0.173 8.198 8.370 0.001 0.000 0.508 5 N N 0.646 119.347 118.700 0.003 0.000 2.258 5 N HA -0.327 4.416 4.740 0.004 0.000 0.187 5 N C 1.906 177.419 175.510 0.004 0.000 1.012 5 N CA 3.007 56.059 53.050 0.003 0.000 0.870 5 N CB 0.238 38.727 38.487 0.003 0.000 0.977 5 N HN 0.149 8.530 8.380 0.002 0.000 0.434 6 I N -1.339 119.233 120.570 0.004 0.000 2.400 6 I HA -0.280 3.893 4.170 0.005 0.000 0.248 6 I C 1.443 177.563 176.117 0.005 0.000 1.109 6 I CA 2.883 64.185 61.300 0.005 0.000 1.425 6 I CB -0.377 37.626 38.000 0.004 0.000 1.094 6 I HN -0.295 7.881 8.210 0.003 0.036 0.425 7 E N -0.027 120.175 120.200 0.004 0.000 2.209 7 E HA -0.432 3.921 4.350 0.004 0.000 0.196 7 E C 2.411 179.014 176.600 0.005 0.000 0.993 7 E CA 3.395 59.797 56.400 0.004 0.000 0.819 7 E CB -0.549 29.152 29.700 0.002 0.000 0.745 7 E HN 0.069 8.353 8.360 0.003 0.078 0.477 8 Q N -1.120 118.684 119.800 0.006 0.000 2.096 8 Q HA -0.221 4.123 4.340 0.006 0.000 0.197 8 Q C 2.124 178.131 176.000 0.011 0.000 0.964 8 Q CA 3.073 58.880 55.803 0.007 0.000 0.838 8 Q CB 0.015 28.756 28.738 0.006 0.000 0.906 8 Q HN -0.177 8.061 8.270 0.005 0.034 0.444 9 K N 0.003 120.409 120.400 0.011 0.000 2.097 9 K HA -0.277 4.052 4.320 0.014 0.000 0.206 9 K C 2.533 179.142 176.600 0.016 0.000 1.049 9 K CA 3.104 59.398 56.287 0.013 0.000 0.933 9 K CB 0.054 32.559 32.500 0.010 0.000 0.717 9 K HN -0.804 7.370 8.250 0.008 0.080 0.442 10 I N -4.743 115.835 120.570 0.014 0.000 2.252 10 I HA -0.422 3.758 4.170 0.017 0.000 0.245 10 I C 1.075 177.205 176.117 0.022 0.000 1.102 10 I CA 3.576 64.885 61.300 0.016 0.000 1.385 10 I CB -0.539 37.468 38.000 0.011 0.000 1.064 10 I HN 0.001 8.208 8.210 0.011 0.009 0.414 11 D N 0.701 121.112 120.400 0.018 0.000 2.203 11 D HA -0.419 4.229 4.640 0.014 0.000 0.199 11 D C 2.153 178.478 176.300 0.042 0.000 0.997 11 D CA 4.155 58.166 54.000 0.019 0.000 0.863 11 D CB -0.311 40.493 40.800 0.007 0.000 0.928 11 D HN -0.474 7.904 8.370 0.013 0.000 0.458 12 D N -1.118 119.310 120.400 0.046 0.000 2.097 12 D HA -0.250 4.450 4.640 0.100 0.000 0.197 12 D C 2.557 178.904 176.300 0.079 0.000 0.984 12 D CA 3.565 57.607 54.000 0.070 0.000 0.826 12 D CB -0.117 40.710 40.800 0.045 0.000 0.973 12 D HN -0.717 7.553 8.370 0.033 0.120 0.460 13 I N -0.285 120.315 120.570 0.049 0.000 2.163 13 I HA -0.529 3.832 4.170 0.033 -0.172 0.243 13 I C 1.899 178.050 176.117 0.057 0.000 1.085 13 I CA 3.441 64.765 61.300 0.041 0.000 1.347 13 I CB -0.203 37.812 38.000 0.025 0.000 1.044 13 I HN -0.978 7.170 8.210 0.038 0.084 0.408 14 D N -1.000 119.435 120.400 0.058 0.000 2.203 14 D HA -0.373 4.294 4.640 0.045 0.000 0.199 14 D C 2.183 178.550 176.300 0.112 0.000 0.997 14 D CA 3.565 57.601 54.000 0.059 0.000 0.863 14 D CB -0.193 40.628 40.800 0.034 0.000 0.928 14 D HN 0.476 8.765 8.370 0.047 0.109 0.458 15 H N -1.601 117.469 119.070 0.001 0.000 2.462 15 H HA -0.038 4.519 4.556 0.002 0.000 0.292 15 H C 2.252 177.581 175.328 0.002 0.000 1.049 15 H CA 2.264 58.313 56.048 0.002 0.000 1.334 15 H CB 0.296 30.059 29.762 0.001 0.000 1.404 15 H HN -0.541 7.713 8.280 0.184 0.137 0.544 16 E N -0.392 119.847 120.200 0.065 0.000 2.190 16 E HA -0.132 4.171 4.350 -0.080 0.000 0.191 16 E C 2.265 178.872 176.600 0.011 0.000 0.978 16 E CA 2.247 58.639 56.400 -0.014 0.000 0.839 16 E CB 0.227 29.917 29.700 -0.016 0.000 0.787 16 E HN 0.016 8.269 8.360 0.093 0.163 0.473 17 I N -0.516 120.074 120.570 0.033 0.000 2.361 17 I HA -0.443 3.738 4.170 0.017 0.000 0.251 17 I C 1.681 177.817 176.117 0.032 0.000 1.133 17 I CA 3.845 65.162 61.300 0.027 0.000 1.413 17 I CB -0.364 37.653 38.000 0.028 0.000 1.073 17 I HN 0.611 8.741 8.210 0.047 0.109 0.424 18 A N -0.758 122.094 122.820 0.053 0.000 1.935 18 A HA -0.195 4.149 4.320 0.040 0.000 0.214 18 A C 1.199 178.810 177.584 0.045 0.000 1.178 18 A CA 2.334 54.405 52.037 0.056 0.000 0.640 18 A CB -0.392 18.659 19.000 0.085 0.000 0.825 18 A HN -0.578 7.596 8.150 0.075 0.021 0.447 19 D N -0.441 119.981 120.400 0.036 0.000 2.133 19 D HA -0.271 4.379 4.640 0.016 0.000 0.195 19 D C 2.260 178.560 176.300 0.001 0.000 0.997 19 D CA 3.319 57.321 54.000 0.002 0.000 0.840 19 D CB 0.011 40.776 40.800 -0.057 0.000 0.947 19 D HN -0.735 7.662 8.370 0.044 0.000 0.452 20 L N -1.792 119.432 121.223 0.002 0.000 2.005 20 L HA -0.317 4.023 4.340 0.000 0.000 0.207 20 L C 1.969 178.846 176.870 0.011 0.000 1.072 20 L CA 2.681 57.523 54.840 0.004 0.000 0.744 20 L CB -0.501 41.560 42.059 0.003 0.000 0.895 20 L HN -0.663 7.563 8.230 0.002 0.006 0.433 21 Q N -0.856 118.952 119.800 0.014 0.000 2.197 21 Q HA -0.435 3.913 4.340 0.014 0.000 0.207 21 Q C 2.363 178.373 176.000 0.016 0.000 0.984 21 Q CA 3.157 58.969 55.803 0.015 0.000 0.869 21 Q CB -0.073 28.674 28.738 0.016 0.000 0.906 21 Q HN -0.625 7.654 8.270 0.015 0.000 0.426 22 A N -2.506 120.325 122.820 0.018 0.000 1.968 22 A HA -0.143 4.187 4.320 0.016 0.000 0.217 22 A C 1.516 179.110 177.584 0.017 0.000 1.169 22 A CA 2.678 54.726 52.037 0.018 0.000 0.638 22 A CB -0.446 18.567 19.000 0.021 0.000 0.812 22 A HN -0.009 8.130 8.150 0.019 0.023 0.446 23 K N -1.272 119.137 120.400 0.016 0.000 2.148 23 K HA -0.258 4.073 4.320 0.017 0.000 0.204 23 K C 2.652 179.269 176.600 0.027 0.000 1.050 23 K CA 3.301 59.598 56.287 0.018 0.000 0.942 23 K CB -0.243 32.264 32.500 0.012 0.000 0.724 23 K HN -0.342 7.784 8.250 0.013 0.133 0.446 24 R N -1.063 119.452 120.500 0.026 0.000 2.073 24 R HA -0.228 4.141 4.340 0.049 0.000 0.229 24 R C 2.305 178.625 176.300 0.033 0.000 1.120 24 R CA 3.585 59.706 56.100 0.036 0.000 0.967 24 R CB 0.045 30.361 30.300 0.026 0.000 0.862 24 R HN -0.409 7.856 8.270 0.020 0.017 0.436 25 T N 0.878 115.442 114.554 0.017 0.000 2.643 25 T HA -0.410 3.935 4.350 -0.009 0.000 0.264 25 T C 1.600 176.307 174.700 0.011 0.000 1.045 25 T CA 4.798 66.901 62.100 0.004 0.000 1.155 25 T CB -0.557 68.312 68.868 0.002 0.000 0.863 25 T HN -0.474 7.776 8.240 0.016 0.000 0.420 26 R N 2.143 122.656 120.500 0.021 0.000 2.103 26 R HA -0.309 4.209 4.340 0.019 -0.167 0.242 26 R C 2.240 178.570 176.300 0.049 0.000 1.142 26 R CA 2.782 58.897 56.100 0.027 0.000 0.960 26 R CB -0.948 29.366 30.300 0.025 0.000 0.858 26 R HN -0.550 7.732 8.270 0.020 0.000 0.439 27 L N -1.501 119.766 121.223 0.073 0.000 2.083 27 L HA -0.205 4.208 4.340 0.122 0.000 0.209 27 L C 2.159 179.173 176.870 0.240 0.000 1.083 27 L CA 3.213 58.140 54.840 0.145 0.000 0.752 27 L CB -0.110 42.037 42.059 0.147 0.000 0.899 27 L HN -0.582 7.677 8.230 0.059 0.007 0.433 28 V N -0.458 119.491 119.914 0.059 0.000 2.343 28 V HA -0.480 3.200 4.120 -0.734 0.000 0.247 28 V C 2.823 178.826 176.094 -0.151 0.000 1.051 28 V CA 3.529 65.691 62.300 -0.230 0.000 1.036 28 V CB -0.578 31.136 31.823 -0.182 0.000 0.654 28 V HN -0.736 7.359 8.190 0.047 0.122 0.451 29 Q N -1.265 118.514 119.800 -0.036 0.000 2.197 29 Q HA -0.363 3.957 4.340 -0.035 0.000 0.207 29 Q C 1.386 177.400 176.000 0.023 0.000 0.984 29 Q CA 2.954 58.749 55.803 -0.013 0.000 0.869 29 Q CB -0.318 28.422 28.738 0.004 0.000 0.906 29 Q HN -0.077 8.111 8.270 -0.014 0.074 0.426 30 Q N -3.541 116.311 119.800 0.088 0.000 2.172 30 Q HA -0.143 4.242 4.340 0.075 0.000 0.200 30 Q C 0.078 176.186 176.000 0.180 0.000 0.964 30 Q CA 1.636 57.515 55.803 0.126 0.000 0.855 30 Q CB 0.780 29.603 28.738 0.142 0.000 0.918 30 Q HN -0.549 7.645 8.270 0.107 0.140 0.444 31 H N -4.854 114.217 119.070 0.001 0.000 2.429 31 H HA 0.425 4.981 4.556 0.001 0.000 0.231 31 H C -1.817 173.511 175.328 0.001 0.000 1.416 31 H CA -3.735 52.313 56.048 0.001 0.000 1.443 31 H CB -0.400 29.362 29.762 0.000 0.000 1.591 31 H HN -0.184 8.047 8.280 0.177 0.155 0.507 32 P HA -0.084 4.209 4.420 -0.211 0.000 0.221 32 P C -0.510 176.737 177.300 -0.088 0.000 1.150 32 P CA 1.186 64.203 63.100 -0.138 0.000 0.800 32 P CB 0.488 32.147 31.700 -0.069 0.000 0.787 33 R N 0.000 120.482 120.500 -0.031 0.000 2.786 33 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 33 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 33 R CB 0.000 30.303 30.300 0.006 0.000 0.687 33 R HN 0.000 8.237 8.270 -0.008 0.029 0.535