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 1p7j_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFQNE DATA SEQUENCE RAK 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.312 176.300 0.019 0.000 0.893 3 R CA 0.000 56.118 56.100 0.030 0.000 0.921 3 R CB 0.000 30.324 30.300 0.040 0.000 0.687 4 P HA 0.756 nan 4.420 nan 0.000 0.202 4 P C 0.486 177.774 177.300 -0.020 0.000 1.044 4 P CA 1.465 64.562 63.100 -0.004 0.000 1.005 4 P CB 0.657 32.353 31.700 -0.007 0.000 0.799 5 R N -0.336 120.146 120.500 -0.029 0.000 2.912 5 R HA 0.655 4.995 4.340 -0.000 0.000 0.278 5 R C -0.204 176.048 176.300 -0.079 0.000 1.533 5 R CA 0.411 56.471 56.100 -0.067 0.000 1.061 5 R CB -0.274 29.988 30.300 -0.063 0.000 1.313 5 R HN 0.891 nan 8.270 nan 0.000 0.443 6 T N 0.556 115.037 114.554 -0.121 0.000 2.767 6 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 6 T C 0.515 175.070 174.700 -0.241 0.000 0.973 6 T CA -0.054 61.995 62.100 -0.085 0.000 0.996 6 T CB 1.109 70.023 68.868 0.076 0.000 0.927 6 T HN 1.621 nan 8.240 nan 0.000 0.456 7 A N 3.542 126.312 122.820 -0.083 0.000 2.350 7 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 7 A C -0.377 177.283 177.584 0.126 0.000 1.231 7 A CA -0.435 51.561 52.037 -0.069 0.000 0.883 7 A CB -0.494 18.495 19.000 -0.017 0.000 1.133 7 A HN 0.593 nan 8.150 nan 0.000 0.533 8 F N 2.019 121.958 119.950 -0.017 0.000 2.429 8 F HA 0.317 4.844 4.527 -0.000 0.000 0.348 8 F C 1.491 177.263 175.800 -0.046 0.000 1.109 8 F CA -0.864 57.105 58.000 -0.052 0.000 1.232 8 F CB 0.880 39.818 39.000 -0.103 0.000 1.157 8 F HN 0.671 nan 8.300 nan 0.000 0.564 9 S N 0.624 116.403 115.700 0.132 0.000 2.608 9 S HA 0.121 4.591 4.470 -0.000 0.000 0.261 9 S C 1.261 175.881 174.600 0.033 0.000 1.314 9 S CA -0.094 58.138 58.200 0.053 0.000 0.992 9 S CB 0.831 64.039 63.200 0.014 0.000 0.935 9 S HN 0.663 nan 8.310 nan 0.000 0.564 10 S N 0.584 116.294 115.700 0.016 0.000 2.382 10 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 10 S C 1.389 175.977 174.600 -0.020 0.000 1.027 10 S CA 1.267 59.471 58.200 0.006 0.000 0.991 10 S CB -0.829 62.375 63.200 0.006 0.000 0.823 10 S HN 0.793 nan 8.310 nan 0.000 0.469 11 E N 1.591 121.772 120.200 -0.031 0.000 2.072 11 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 11 E C 2.421 178.964 176.600 -0.094 0.000 0.985 11 E CA 1.295 57.665 56.400 -0.051 0.000 0.801 11 E CB -0.333 29.340 29.700 -0.045 0.000 0.750 11 E HN 0.680 nan 8.360 nan 0.000 0.452 12 Q N -0.175 119.552 119.800 -0.122 0.000 2.084 12 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 12 Q C 2.153 177.977 176.000 -0.294 0.000 0.978 12 Q CA 1.020 56.679 55.803 -0.239 0.000 0.844 12 Q CB -0.133 28.416 28.738 -0.315 0.000 0.898 12 Q HN 0.198 nan 8.270 nan 0.000 0.426 13 L N 0.440 121.556 121.223 -0.179 0.000 2.093 13 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 13 L C 2.129 178.908 176.870 -0.151 0.000 1.085 13 L CA 1.754 56.492 54.840 -0.171 0.000 0.755 13 L CB -0.622 41.438 42.059 0.002 0.000 0.904 13 L HN 0.125 nan 8.230 nan 0.000 0.435 14 A N -0.338 122.428 122.820 -0.090 0.000 1.902 14 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 14 A C 2.425 179.966 177.584 -0.072 0.000 1.181 14 A CA 1.832 53.837 52.037 -0.054 0.000 0.623 14 A CB -0.593 18.387 19.000 -0.032 0.000 0.818 14 A HN 0.465 nan 8.150 nan 0.000 0.443 15 R N 0.076 120.511 120.500 -0.110 0.000 2.073 15 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 15 R C 1.914 178.142 176.300 -0.119 0.000 1.134 15 R CA 1.785 57.827 56.100 -0.097 0.000 0.952 15 R CB -0.891 29.341 30.300 -0.114 0.000 0.850 15 R HN 0.483 nan 8.270 nan 0.000 0.433 16 L N 0.387 121.436 121.223 -0.290 0.000 2.042 16 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 16 L C 2.449 179.183 176.870 -0.227 0.000 1.076 16 L CA 1.793 56.350 54.840 -0.472 0.000 0.749 16 L CB -0.417 40.880 42.059 -1.271 0.000 0.893 16 L HN 0.233 nan 8.230 nan 0.000 0.432 17 K N -0.374 119.965 120.400 -0.102 0.000 2.057 17 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 17 K C 2.261 178.966 176.600 0.174 0.000 1.050 17 K CA 1.121 57.497 56.287 0.149 0.000 0.935 17 K CB -0.140 32.432 32.500 0.119 0.000 0.715 17 K HN 0.179 nan 8.250 nan 0.000 0.439 18 R N 1.273 121.828 120.500 0.092 0.000 2.081 18 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 18 R C 1.881 178.264 176.300 0.138 0.000 1.131 18 R CA 1.379 57.537 56.100 0.097 0.000 0.960 18 R CB 0.095 30.426 30.300 0.053 0.000 0.856 18 R HN 0.105 nan 8.270 nan 0.000 0.436 19 E N 0.050 120.347 120.200 0.162 0.000 2.077 19 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 19 E C 1.722 178.529 176.600 0.345 0.000 0.989 19 E CA 1.134 57.682 56.400 0.247 0.000 0.800 19 E CB -0.366 29.525 29.700 0.318 0.000 0.746 19 E HN 0.344 nan 8.360 nan 0.000 0.452 20 F N 2.666 122.714 119.950 0.164 0.000 2.171 20 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 20 F C 2.048 177.905 175.800 0.095 0.000 1.090 20 F CA 1.405 59.461 58.000 0.094 0.000 1.293 20 F CB -0.190 38.780 39.000 -0.051 0.000 1.013 20 F HN -0.003 nan 8.300 nan 0.000 0.486 21 N N 0.558 119.360 118.700 0.169 0.000 2.223 21 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 21 N C 1.566 177.076 175.510 0.001 0.000 1.016 21 N CA 1.617 54.701 53.050 0.056 0.000 0.863 21 N CB -0.125 38.428 38.487 0.110 0.000 0.983 21 N HN 0.531 nan 8.380 nan 0.000 0.429 22 E N -0.399 119.827 120.200 0.044 0.000 2.076 22 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 22 E C 0.187 176.801 176.600 0.023 0.000 0.979 22 E CA 0.537 56.961 56.400 0.039 0.000 0.807 22 E CB 0.074 29.813 29.700 0.065 0.000 0.761 22 E HN 0.180 nan 8.360 nan 0.000 0.454 23 N N -0.521 118.201 118.700 0.037 0.000 2.578 23 N HA 0.124 4.864 4.740 -0.000 0.000 0.282 23 N C -0.534 175.005 175.510 0.048 0.000 1.119 23 N CA -0.188 52.893 53.050 0.051 0.000 0.948 23 N CB 1.013 39.559 38.487 0.099 0.000 1.546 23 N HN -0.171 nan 8.380 nan 0.000 0.525 24 R N 1.573 121.980 120.500 -0.154 0.000 2.307 24 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 24 R C -0.253 175.959 176.300 -0.147 0.000 1.000 24 R CA 0.858 56.693 56.100 -0.443 0.000 1.023 24 R CB 0.094 29.951 30.300 -0.738 0.000 0.908 24 R HN 0.442 nan 8.270 nan 0.000 0.473 25 Y N -0.285 120.097 120.300 0.136 0.000 2.393 25 Y HA 0.350 4.900 4.550 -0.000 0.000 0.341 25 Y C -0.525 175.364 175.900 -0.019 0.000 0.988 25 Y CA -1.347 56.810 58.100 0.095 0.000 1.078 25 Y CB 1.624 40.106 38.460 0.036 0.000 1.203 25 Y HN -0.174 nan 8.280 nan 0.000 0.453 26 L N 4.450 125.653 121.223 -0.033 0.000 2.294 26 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 26 L C 0.192 176.997 176.870 -0.108 0.000 1.015 26 L CA -0.456 54.224 54.840 -0.265 0.000 0.831 26 L CB 0.721 42.363 42.059 -0.694 0.000 1.217 26 L HN 0.771 nan 8.230 nan 0.000 0.420 27 T N 0.122 114.634 114.554 -0.069 0.000 2.813 27 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 27 T C 0.953 175.621 174.700 -0.055 0.000 1.036 27 T CA -0.277 61.800 62.100 -0.038 0.000 1.044 27 T CB 0.651 69.505 68.868 -0.024 0.000 0.993 27 T HN 0.699 nan 8.240 nan 0.000 0.535 28 E N 0.793 120.974 120.200 -0.032 0.000 2.153 28 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 28 E C 2.905 179.486 176.600 -0.031 0.000 0.988 28 E CA 1.206 57.589 56.400 -0.029 0.000 0.811 28 E CB -0.318 29.374 29.700 -0.014 0.000 0.746 28 E HN 0.739 nan 8.360 nan 0.000 0.466 29 R N 1.536 122.019 120.500 -0.027 0.000 2.075 29 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 29 R C 1.997 178.278 176.300 -0.031 0.000 1.126 29 R CA 1.806 57.892 56.100 -0.024 0.000 0.963 29 R CB -1.083 29.207 30.300 -0.017 0.000 0.858 29 R HN 0.088 nan 8.270 nan 0.000 0.435 30 R N -0.212 120.261 120.500 -0.044 0.000 2.115 30 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 30 R C 2.560 178.816 176.300 -0.074 0.000 1.100 30 R CA 1.302 57.370 56.100 -0.054 0.000 0.980 30 R CB -0.237 30.024 30.300 -0.064 0.000 0.875 30 R HN 0.504 nan 8.270 nan 0.000 0.445 31 R N 0.408 120.852 120.500 -0.092 0.000 2.081 31 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 31 R C 2.105 178.377 176.300 -0.047 0.000 1.131 31 R CA 1.970 58.017 56.100 -0.087 0.000 0.960 31 R CB -0.045 30.208 30.300 -0.079 0.000 0.856 31 R HN 0.343 nan 8.270 nan 0.000 0.436 32 Q N -0.032 119.746 119.800 -0.036 0.000 2.061 32 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 32 Q C 2.200 178.184 176.000 -0.026 0.000 0.984 32 Q CA 2.100 57.888 55.803 -0.025 0.000 0.846 32 Q CB -0.148 28.578 28.738 -0.020 0.000 0.902 32 Q HN 0.453 nan 8.270 nan 0.000 0.421 33 Q N 0.607 120.391 119.800 -0.028 0.000 2.050 33 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 33 Q C 2.090 178.072 176.000 -0.031 0.000 0.980 33 Q CA 1.176 56.964 55.803 -0.025 0.000 0.840 33 Q CB -0.069 28.657 28.738 -0.020 0.000 0.898 33 Q HN 0.414 nan 8.270 nan 0.000 0.424 34 L N 0.194 121.396 121.223 -0.035 0.000 2.046 34 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 34 L C 2.776 179.610 176.870 -0.059 0.000 1.077 34 L CA 1.228 56.042 54.840 -0.043 0.000 0.747 34 L CB -0.625 41.418 42.059 -0.027 0.000 0.896 34 L HN 0.276 nan 8.230 nan 0.000 0.432 35 S N -0.746 114.926 115.700 -0.047 0.000 2.359 35 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 35 S C 2.308 176.881 174.600 -0.044 0.000 1.035 35 S CA 1.997 60.170 58.200 -0.045 0.000 1.018 35 S CB -0.212 62.973 63.200 -0.025 0.000 0.876 35 S HN 0.430 nan 8.310 nan 0.000 0.448 36 S N 0.294 115.973 115.700 -0.035 0.000 2.383 36 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 36 S C 1.719 176.297 174.600 -0.037 0.000 1.026 36 S CA 1.328 59.510 58.200 -0.031 0.000 0.981 36 S CB -0.446 62.740 63.200 -0.023 0.000 0.818 36 S HN 0.683 nan 8.310 nan 0.000 0.472 37 E N -0.072 120.102 120.200 -0.043 0.000 2.385 37 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 37 E C 1.515 178.077 176.600 -0.063 0.000 1.013 37 E CA 0.431 56.804 56.400 -0.046 0.000 0.866 37 E CB 0.106 29.783 29.700 -0.039 0.000 0.832 37 E HN 0.484 nan 8.360 nan 0.000 0.500 38 L N -0.853 120.319 121.223 -0.085 0.000 2.590 38 L HA 0.248 4.588 4.340 -0.000 0.000 0.227 38 L C 1.216 178.021 176.870 -0.108 0.000 1.099 38 L CA 0.266 55.033 54.840 -0.121 0.000 0.872 38 L CB 0.413 42.356 42.059 -0.192 0.000 1.088 38 L HN 0.207 nan 8.230 nan 0.000 0.479 39 G N 1.494 110.248 108.800 -0.076 0.000 2.176 39 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 39 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 39 G C -0.067 174.800 174.900 -0.056 0.000 1.024 39 G CA 0.077 45.144 45.100 -0.054 0.000 0.755 39 G HN 0.225 nan 8.290 nan 0.000 0.507 40 L N 0.430 121.606 121.223 -0.079 0.000 2.334 40 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 40 L C 0.577 177.434 176.870 -0.023 0.000 1.014 40 L CA -1.306 53.495 54.840 -0.066 0.000 0.815 40 L CB 1.465 43.419 42.059 -0.175 0.000 1.268 40 L HN 0.359 nan 8.230 nan 0.000 0.428 41 N N 1.073 119.784 118.700 0.018 0.000 2.453 41 N HA -0.019 4.721 4.740 -0.000 0.000 0.253 41 N C 0.468 176.000 175.510 0.036 0.000 1.252 41 N CA -0.081 52.985 53.050 0.026 0.000 0.917 41 N CB 0.591 39.101 38.487 0.038 0.000 1.117 41 N HN 0.596 nan 8.380 nan 0.000 0.442 42 E N 0.638 120.855 120.200 0.028 0.000 2.130 42 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 42 E C 1.617 178.256 176.600 0.065 0.000 0.998 42 E CA 1.794 58.214 56.400 0.033 0.000 0.806 42 E CB -0.279 29.433 29.700 0.019 0.000 0.738 42 E HN 0.791 nan 8.360 nan 0.000 0.459 43 A N 1.274 124.136 122.820 0.070 0.000 1.933 43 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 43 A C 2.108 179.774 177.584 0.138 0.000 1.175 43 A CA 1.194 53.285 52.037 0.089 0.000 0.628 43 A CB -0.272 18.772 19.000 0.073 0.000 0.814 43 A HN 0.134 nan 8.150 nan 0.000 0.444 44 Q N -0.338 119.559 119.800 0.161 0.000 2.079 44 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 44 Q C 2.168 178.381 176.000 0.355 0.000 0.974 44 Q CA 1.405 57.368 55.803 0.266 0.000 0.840 44 Q CB -0.384 28.538 28.738 0.306 0.000 0.898 44 Q HN 0.792 nan 8.270 nan 0.000 0.430 45 I N 0.796 121.512 120.570 0.244 0.000 2.202 45 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 45 I C 2.615 178.980 176.117 0.413 0.000 1.091 45 I CA 1.101 62.579 61.300 0.295 0.000 1.368 45 I CB -0.325 37.756 38.000 0.135 0.000 1.058 45 I HN 0.166 nan 8.210 nan 0.000 0.410 46 K N 1.235 121.782 120.400 0.246 0.000 2.032 46 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 46 K C 2.146 178.906 176.600 0.266 0.000 1.048 46 K CA 1.571 57.984 56.287 0.210 0.000 0.927 46 K CB 0.052 32.624 32.500 0.120 0.000 0.712 46 K HN 0.145 nan 8.250 nan 0.000 0.441 47 I N 0.115 120.832 120.570 0.246 0.000 2.252 47 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 47 I C 2.186 178.435 176.117 0.221 0.000 1.102 47 I CA 1.029 62.445 61.300 0.194 0.000 1.385 47 I CB -1.395 36.700 38.000 0.157 0.000 1.064 47 I HN 0.434 nan 8.210 nan 0.000 0.414 48 W N 1.245 122.654 121.300 0.182 0.000 2.358 48 W HA -0.254 4.406 4.660 0.000 0.000 0.303 48 W C 2.433 178.975 176.519 0.039 0.000 1.208 48 W CA 1.440 58.863 57.345 0.130 0.000 1.274 48 W CB -0.539 29.096 29.460 0.293 0.000 1.138 48 W HN -0.045 nan 8.180 nan 0.000 0.515 49 F N 0.861 120.961 119.950 0.250 0.000 2.134 49 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 49 F C 2.627 178.369 175.800 -0.096 0.000 1.097 49 F CA 2.345 60.406 58.000 0.101 0.000 1.264 49 F CB -1.013 38.140 39.000 0.255 0.000 1.001 49 F HN -0.047 nan 8.300 nan 0.000 0.479 50 Q N -0.214 119.657 119.800 0.119 0.000 2.050 50 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 50 Q C 1.979 177.914 176.000 -0.108 0.000 0.980 50 Q CA 1.509 57.325 55.803 0.021 0.000 0.840 50 Q CB -0.343 28.425 28.738 0.049 0.000 0.898 50 Q HN 0.367 nan 8.270 nan 0.000 0.424 51 N N 0.641 119.225 118.700 -0.194 0.000 2.166 51 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 51 N C 1.629 176.877 175.510 -0.437 0.000 1.019 51 N CA 1.081 53.966 53.050 -0.275 0.000 0.856 51 N CB -0.173 38.145 38.487 -0.281 0.000 0.993 51 N HN 0.202 nan 8.380 nan 0.000 0.426 52 E N 1.266 121.013 120.200 -0.756 0.000 2.077 52 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 52 E C 1.904 178.200 176.600 -0.507 0.000 0.989 52 E CA 1.037 56.824 56.400 -1.022 0.000 0.800 52 E CB 0.053 28.482 29.700 -2.119 0.000 0.746 52 E HN 0.237 nan 8.360 nan 0.000 0.452 53 R N -0.550 119.822 120.500 -0.213 0.000 2.092 53 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 53 R C 2.235 178.510 176.300 -0.042 0.000 1.119 53 R CA 1.067 57.174 56.100 0.013 0.000 0.970 53 R CB -0.297 29.997 30.300 -0.009 0.000 0.864 53 R HN 0.190 nan 8.270 nan 0.000 0.440 54 A N 1.956 124.720 122.820 -0.094 0.000 2.067 54 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 54 A C 1.016 178.551 177.584 -0.081 0.000 1.158 54 A CA 0.899 52.893 52.037 -0.072 0.000 0.661 54 A CB -0.219 18.734 19.000 -0.078 0.000 0.801 54 A HN 0.343 nan 8.150 nan 0.000 0.452 55 K N 0.000 120.325 120.400 -0.126 0.000 0.000 55 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 55 K CA 0.000 56.220 56.287 -0.112 0.000 0.000 55 K CB 0.000 32.403 32.500 -0.162 0.000 0.000 55 K HN 0.000 nan 8.250 nan 0.000 0.000