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 2jpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTWDDIGQGI GRVAYWVGKA LGNLSDVNQA SRINRKKKH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.190 3.960 0.384 0.000 0.244 1 G C 0.000 174.955 174.900 0.091 0.000 0.946 1 G CA 0.000 45.211 45.100 0.185 0.000 0.502 2 T N -0.489 114.008 114.554 -0.095 0.000 2.977 2 T HA -0.286 4.018 4.350 -0.077 0.000 0.271 2 T C 1.012 175.630 174.700 -0.135 0.000 1.105 2 T CA 1.937 63.938 62.100 -0.164 0.000 1.116 2 T CB 0.212 68.913 68.868 -0.280 0.000 0.878 2 T HN 0.319 8.470 8.240 -0.150 0.000 0.509 3 W N 0.622 121.926 121.300 0.007 0.000 2.341 3 W HA -0.347 4.319 4.660 0.009 0.000 0.283 3 W C 1.983 178.508 176.519 0.009 0.000 1.215 3 W CA 2.332 59.682 57.345 0.008 0.000 1.211 3 W CB -0.739 28.726 29.460 0.008 0.000 1.131 3 W HN -0.103 7.916 8.180 -0.173 0.057 0.552 4 D N -1.759 118.762 120.400 0.203 0.000 2.097 4 D HA -0.330 4.389 4.640 0.131 0.000 0.195 4 D C 2.269 178.616 176.300 0.078 0.000 0.989 4 D CA 3.674 57.748 54.000 0.122 0.000 0.827 4 D CB -0.334 40.519 40.800 0.088 0.000 0.966 4 D HN -0.476 7.979 8.370 0.198 0.034 0.456 5 D N -0.195 120.231 120.400 0.044 0.000 2.120 5 D HA -0.100 4.556 4.640 0.027 0.000 0.202 5 D C 2.223 178.535 176.300 0.019 0.000 0.972 5 D CA 2.615 56.627 54.000 0.020 0.000 0.837 5 D CB 0.241 41.038 40.800 -0.005 0.000 0.989 5 D HN -0.645 7.745 8.370 0.034 0.000 0.469 6 I N -1.231 119.340 120.570 0.002 0.000 2.454 6 I HA -0.414 3.748 4.170 -0.014 0.000 0.254 6 I C 2.049 178.204 176.117 0.063 0.000 1.156 6 I CA 3.217 64.516 61.300 -0.001 0.000 1.433 6 I CB -0.298 37.654 38.000 -0.079 0.000 1.082 6 I HN 0.422 8.620 8.210 -0.019 0.000 0.432 7 G N -2.272 106.592 108.800 0.106 0.000 2.464 7 G HA2 -0.213 3.826 3.960 0.131 0.000 0.217 7 G HA3 -0.213 3.892 3.960 0.139 -0.061 0.217 7 G C 0.972 175.922 174.900 0.083 0.000 1.138 7 G CA 1.536 46.708 45.100 0.119 0.000 0.793 7 G HN 0.031 8.264 8.290 0.111 0.124 0.539 8 Q N 1.592 121.432 119.800 0.066 0.000 2.172 8 Q HA -0.185 4.188 4.340 0.055 0.000 0.200 8 Q C 2.464 178.497 176.000 0.056 0.000 0.964 8 Q CA 2.479 58.314 55.803 0.054 0.000 0.855 8 Q CB -0.055 28.709 28.738 0.042 0.000 0.918 8 Q HN -0.660 7.537 8.270 0.064 0.111 0.444 9 G N -0.733 108.098 108.800 0.051 0.000 2.439 9 G HA2 -0.149 3.842 3.960 0.053 0.000 0.212 9 G HA3 -0.149 3.832 3.960 0.036 0.000 0.212 9 G C 0.323 175.267 174.900 0.073 0.000 1.199 9 G CA 1.073 46.204 45.100 0.052 0.000 0.807 9 G HN -0.560 7.737 8.290 0.047 0.021 0.537 10 I N 2.287 122.900 120.570 0.071 0.000 2.399 10 I HA -0.471 3.748 4.170 0.083 0.000 0.254 10 I C 1.455 177.634 176.117 0.103 0.000 1.146 10 I CA 2.616 63.967 61.300 0.085 0.000 1.412 10 I CB -0.119 37.931 38.000 0.084 0.000 1.076 10 I HN -0.437 7.811 8.210 0.062 0.000 0.432 11 G N -1.046 107.811 108.800 0.096 0.000 2.433 11 G HA2 -0.297 3.718 3.960 0.092 0.000 0.216 11 G HA3 -0.297 3.710 3.960 0.078 0.000 0.216 11 G C 1.272 176.246 174.900 0.124 0.000 1.186 11 G CA 1.947 47.103 45.100 0.095 0.000 0.779 11 G HN -0.350 7.959 8.290 0.086 0.032 0.543 12 R N 0.976 121.558 120.500 0.137 0.000 2.119 12 R HA -0.107 4.334 4.340 0.167 0.000 0.222 12 R C 2.582 179.087 176.300 0.342 0.000 1.088 12 R CA 1.844 58.065 56.100 0.202 0.000 0.984 12 R CB -0.245 30.163 30.300 0.179 0.000 0.884 12 R HN -0.716 7.623 8.270 0.114 0.000 0.447 13 V N 0.318 120.385 119.914 0.255 0.000 2.358 13 V HA -0.415 3.920 4.120 0.359 0.000 0.246 13 V C 1.146 177.402 176.094 0.269 0.000 1.047 13 V CA 3.803 66.263 62.300 0.266 0.000 1.035 13 V CB -0.315 31.587 31.823 0.132 0.000 0.658 13 V HN 0.429 8.725 8.190 0.177 0.000 0.452 14 A N 0.057 122.996 122.820 0.199 0.000 1.986 14 A HA -0.315 4.080 4.320 0.125 0.000 0.220 14 A C 1.502 179.187 177.584 0.168 0.000 1.171 14 A CA 3.301 55.431 52.037 0.156 0.000 0.640 14 A CB -0.947 18.128 19.000 0.125 0.000 0.811 14 A HN 0.039 8.179 8.150 0.176 0.115 0.451 15 Y N -2.827 117.521 120.300 0.080 0.000 2.373 15 Y HA -0.273 4.262 4.550 -0.025 0.000 0.293 15 Y C 1.044 176.912 175.900 -0.052 0.000 1.129 15 Y CA 2.863 60.954 58.100 -0.014 0.000 1.226 15 Y CB 0.075 38.491 38.460 -0.074 0.000 1.000 15 Y HN -0.712 7.648 8.280 0.338 0.123 0.549 16 W N -2.118 119.200 121.300 0.030 0.000 2.443 16 W HA -0.278 4.317 4.660 -0.109 0.000 0.296 16 W C 1.912 178.385 176.519 -0.077 0.000 1.202 16 W CA 3.775 61.096 57.345 -0.040 0.000 1.312 16 W CB 0.502 29.985 29.460 0.039 0.000 1.120 16 W HN -0.333 7.970 8.180 0.447 0.146 0.536 17 V N -0.412 119.620 119.914 0.195 0.000 2.515 17 V HA -0.446 3.740 4.120 0.110 0.000 0.250 17 V C 1.674 177.779 176.094 0.019 0.000 1.058 17 V CA 3.447 65.807 62.300 0.099 0.000 1.064 17 V CB -0.124 31.750 31.823 0.086 0.000 0.675 17 V HN 0.199 8.531 8.190 0.237 0.000 0.461 18 G N -1.735 107.047 108.800 -0.030 0.000 2.491 18 G HA2 -0.460 3.479 3.960 -0.036 0.000 0.218 18 G HA3 -0.460 3.431 3.960 -0.115 0.000 0.218 18 G C 0.617 175.452 174.900 -0.107 0.000 1.180 18 G CA 2.593 47.647 45.100 -0.077 0.000 0.774 18 G HN -0.151 8.114 8.290 -0.014 0.017 0.562 19 K N 0.957 121.246 120.400 -0.184 0.000 2.155 19 K HA -0.228 4.007 4.320 -0.142 0.000 0.203 19 K C 2.050 178.608 176.600 -0.069 0.000 1.052 19 K CA 1.988 58.178 56.287 -0.162 0.000 0.948 19 K CB -0.699 31.643 32.500 -0.264 0.000 0.728 19 K HN -0.828 7.261 8.250 -0.268 0.000 0.448 20 A N -0.383 122.424 122.820 -0.022 0.000 1.972 20 A HA -0.174 4.165 4.320 0.030 0.000 0.219 20 A C 1.629 179.218 177.584 0.008 0.000 1.169 20 A CA 2.479 54.530 52.037 0.024 0.000 0.635 20 A CB -0.460 18.581 19.000 0.069 0.000 0.810 20 A HN -0.530 7.503 8.150 -0.023 0.103 0.446 21 L N -5.275 115.946 121.223 -0.003 0.000 2.298 21 L HA 0.092 4.433 4.340 0.003 0.000 0.209 21 L C 1.355 178.218 176.870 -0.012 0.000 1.084 21 L CA 1.169 56.007 54.840 -0.003 0.000 0.816 21 L CB 0.696 42.755 42.059 -0.000 0.000 0.967 21 L HN -0.110 8.091 8.230 -0.011 0.022 0.460 22 G N -3.606 105.179 108.800 -0.026 0.000 2.901 22 G HA2 -0.270 3.671 3.960 -0.032 0.000 0.194 22 G HA3 -0.270 3.678 3.960 -0.021 0.000 0.194 22 G C -0.302 174.574 174.900 -0.039 0.000 1.020 22 G CA -0.292 44.791 45.100 -0.030 0.000 0.787 22 G HN -0.355 7.833 8.290 -0.036 0.081 0.477 23 N N -1.062 117.614 118.700 -0.039 0.000 2.482 23 N HA -0.322 4.398 4.740 -0.034 0.000 0.288 23 N C -1.435 174.060 175.510 -0.026 0.000 1.319 23 N CA 0.710 53.736 53.050 -0.041 0.000 0.671 23 N CB -0.186 38.260 38.487 -0.069 0.000 0.911 23 N HN -0.284 8.076 8.380 -0.032 0.000 0.531 24 L N -1.331 119.883 121.223 -0.016 0.000 3.153 24 L HA 0.157 4.491 4.340 -0.010 0.000 0.354 24 L C -1.158 175.709 176.870 -0.005 0.000 1.300 24 L CA -0.071 54.763 54.840 -0.010 0.000 0.831 24 L CB 0.373 42.425 42.059 -0.011 0.000 1.209 24 L HN -0.246 7.976 8.230 -0.013 0.000 0.574 25 S N -1.117 114.581 115.700 -0.003 0.000 2.412 25 S HA 0.004 4.474 4.470 0.001 0.000 0.223 25 S C 1.604 176.206 174.600 0.003 0.000 1.048 25 S CA 1.465 59.666 58.200 0.001 0.000 0.954 25 S CB 0.599 63.802 63.200 0.004 0.000 0.840 25 S HN -0.321 7.987 8.310 -0.004 0.000 0.503 26 D N 1.028 121.431 120.400 0.004 0.000 2.178 26 D HA -0.167 4.477 4.640 0.006 0.000 0.201 26 D C 1.595 177.898 176.300 0.004 0.000 0.980 26 D CA 2.578 56.581 54.000 0.005 0.000 0.842 26 D CB -0.428 40.376 40.800 0.007 0.000 0.948 26 D HN 0.396 8.768 8.370 0.003 0.000 0.472 27 V N -4.163 115.752 119.914 0.002 0.000 2.626 27 V HA -0.314 3.808 4.120 0.002 0.000 0.252 27 V C 1.457 177.552 176.094 0.002 0.000 1.067 27 V CA 3.096 65.397 62.300 0.001 0.000 1.081 27 V CB -0.900 30.923 31.823 -0.001 0.000 0.686 27 V HN -0.215 7.956 8.190 0.001 0.020 0.468 28 N N -0.969 117.732 118.700 0.002 0.000 2.166 28 N HA -0.319 4.421 4.740 0.002 0.000 0.186 28 N C 1.789 177.301 175.510 0.003 0.000 1.019 28 N CA 2.837 55.888 53.050 0.002 0.000 0.856 28 N CB 0.122 38.611 38.487 0.002 0.000 0.993 28 N HN -0.387 7.842 8.380 0.002 0.152 0.426 29 Q N -1.190 118.612 119.800 0.004 0.000 2.245 29 Q HA -0.151 4.192 4.340 0.004 0.000 0.201 29 Q C 1.635 177.638 176.000 0.005 0.000 0.955 29 Q CA 2.548 58.354 55.803 0.004 0.000 0.870 29 Q CB 0.324 29.065 28.738 0.005 0.000 0.945 29 Q HN -0.653 7.511 8.270 0.004 0.109 0.461 30 A N -0.051 122.771 122.820 0.005 0.000 2.019 30 A HA -0.240 4.083 4.320 0.005 0.000 0.219 30 A C 1.783 179.371 177.584 0.006 0.000 1.164 30 A CA 2.764 54.804 52.037 0.005 0.000 0.644 30 A CB -1.085 17.917 19.000 0.005 0.000 0.805 30 A HN -0.442 7.588 8.150 0.004 0.123 0.449 31 S N -1.116 114.588 115.700 0.006 0.000 2.440 31 S HA -0.343 4.132 4.470 0.008 0.000 0.238 31 S C 2.020 176.624 174.600 0.008 0.000 1.010 31 S CA 2.807 61.011 58.200 0.007 0.000 0.972 31 S CB -0.191 63.012 63.200 0.005 0.000 0.774 31 S HN -0.332 7.950 8.310 0.005 0.031 0.501 32 R N 1.017 121.521 120.500 0.007 0.000 2.237 32 R HA -0.133 4.211 4.340 0.007 0.000 0.219 32 R C 0.730 177.034 176.300 0.007 0.000 1.080 32 R CA 2.029 58.133 56.100 0.006 0.000 0.995 32 R CB 0.254 30.558 30.300 0.005 0.000 0.875 32 R HN -0.442 7.670 8.270 0.006 0.161 0.462 33 I N -4.462 116.113 120.570 0.008 0.000 4.219 33 I HA 0.057 4.232 4.170 0.008 0.000 0.329 33 I C 0.164 176.287 176.117 0.010 0.000 1.427 33 I CA 0.313 61.618 61.300 0.008 0.000 1.151 33 I CB 1.583 39.587 38.000 0.006 0.000 1.369 33 I HN 0.035 8.062 8.210 0.007 0.187 0.521 34 N N 0.771 119.478 118.700 0.012 0.000 2.397 34 N HA 0.143 4.891 4.740 0.014 0.000 0.190 34 N C 1.303 176.826 175.510 0.022 0.000 1.099 34 N CA 1.346 54.404 53.050 0.015 0.000 0.876 34 N CB 1.154 39.648 38.487 0.012 0.000 1.143 34 N HN -0.131 8.125 8.380 0.011 0.131 0.468 35 R N 1.225 121.737 120.500 0.021 0.000 2.159 35 R HA -0.285 4.072 4.340 0.029 0.000 0.237 35 R C 1.765 178.091 176.300 0.043 0.000 1.131 35 R CA 2.832 58.950 56.100 0.029 0.000 0.982 35 R CB -0.252 30.061 30.300 0.022 0.000 0.868 35 R HN -0.580 7.700 8.270 0.016 0.000 0.453 36 K N -3.163 117.256 120.400 0.032 0.000 2.211 36 K HA -0.172 4.168 4.320 0.033 0.000 0.203 36 K C 0.452 177.074 176.600 0.036 0.000 1.050 36 K CA 2.271 58.575 56.287 0.029 0.000 0.945 36 K CB -0.414 32.094 32.500 0.014 0.000 0.732 36 K HN 0.409 8.638 8.250 0.024 0.035 0.451 37 K N -3.514 116.910 120.400 0.040 0.000 3.084 37 K HA 0.228 4.575 4.320 0.046 0.000 0.210 37 K C -0.592 176.047 176.600 0.066 0.000 1.137 37 K CA -0.864 55.451 56.287 0.046 0.000 1.010 37 K CB 0.006 32.521 32.500 0.024 0.000 0.806 37 K HN -0.385 7.737 8.250 0.035 0.149 0.460 38 K N 0.061 120.513 120.400 0.087 0.000 2.675 38 K HA 0.028 4.376 4.320 0.046 0.000 0.213 38 K C -0.648 175.996 176.600 0.073 0.000 1.074 38 K CA -0.491 55.833 56.287 0.062 0.000 1.172 38 K CB -0.177 32.343 32.500 0.034 0.000 0.927 38 K HN -0.626 7.685 8.250 0.102 0.000 0.471 39 H N 0.000 119.069 119.070 -0.001 0.000 2.539 39 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 39 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 39 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 39 H HN 0.000 8.319 8.280 0.218 0.092 0.496