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 3ofb_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.539 176.600 -0.102 0.000 1.382 19 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 19 E CB 0.000 29.578 29.700 -0.203 0.000 0.812 20 I N 1.428 121.940 120.570 -0.097 0.000 2.700 20 I HA -0.040 4.130 4.170 0.000 0.000 0.261 20 I C -0.675 175.415 176.117 -0.045 0.000 1.219 20 I CA 1.565 62.819 61.300 -0.077 0.000 1.463 20 I CB 0.122 38.083 38.000 -0.065 0.000 1.092 20 I HN 0.036 nan 8.210 nan 0.000 0.452 21 D N -1.778 118.591 120.400 -0.053 0.000 2.753 21 D HA 0.107 4.747 4.640 0.000 0.000 0.224 21 D C -0.090 176.173 176.300 -0.062 0.000 1.213 21 D CA -0.368 53.582 54.000 -0.083 0.000 0.833 21 D CB 1.299 41.974 40.800 -0.208 0.000 1.607 21 D HN 0.069 nan 8.370 nan 0.000 0.463 22 Y N 0.762 121.055 120.300 -0.012 0.000 2.314 22 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 22 Y C 1.892 177.798 175.900 0.010 0.000 1.129 22 Y CA 0.757 58.856 58.100 -0.000 0.000 1.201 22 Y CB -0.317 38.150 38.460 0.012 0.000 0.999 22 Y HN 0.184 nan 8.280 nan 0.000 0.541 23 K N 0.255 120.161 120.400 -0.823 0.000 2.515 23 K HA -0.150 4.170 4.320 0.000 0.000 0.196 23 K C 0.213 176.687 176.600 -0.209 0.000 1.038 23 K CA 1.230 57.204 56.287 -0.522 0.000 0.967 23 K CB -0.273 31.831 32.500 -0.660 0.000 0.780 23 K HN 0.227 nan 8.250 nan 0.000 0.483 24 D N 2.351 122.661 120.400 -0.151 0.000 3.085 24 D HA 0.011 4.651 4.640 0.000 0.000 0.243 24 D C 1.003 177.298 176.300 -0.009 0.000 1.232 24 D CA -0.313 53.649 54.000 -0.063 0.000 0.913 24 D CB -0.187 40.586 40.800 -0.045 0.000 1.108 24 D HN 0.441 nan 8.370 nan 0.000 0.468 25 I N -1.294 119.274 120.570 -0.003 0.000 2.916 25 I HA -0.145 4.025 4.170 0.000 0.000 0.267 25 I C 1.754 177.891 176.117 0.034 0.000 1.263 25 I CA 0.718 62.037 61.300 0.032 0.000 1.471 25 I CB 0.145 38.169 38.000 0.039 0.000 1.089 25 I HN 0.058 nan 8.210 nan 0.000 0.468 26 A N 1.694 124.526 122.820 0.021 0.000 1.892 26 A HA -0.273 4.047 4.320 0.000 0.000 0.218 26 A C 2.429 180.037 177.584 0.040 0.000 1.188 26 A CA 2.861 54.911 52.037 0.023 0.000 0.631 26 A CB -1.387 17.621 19.000 0.013 0.000 0.822 26 A HN 0.670 nan 8.150 nan 0.000 0.447 27 T N -4.071 110.521 114.554 0.064 0.000 3.037 27 T HA 0.214 4.564 4.350 0.000 0.000 0.251 27 T C 1.520 176.339 174.700 0.197 0.000 1.079 27 T CA 0.670 62.838 62.100 0.113 0.000 1.067 27 T CB -0.127 68.823 68.868 0.136 0.000 0.948 27 T HN 0.037 nan 8.240 nan 0.000 0.496 28 L N 2.380 123.697 121.223 0.158 0.000 2.056 28 L HA 0.100 4.440 4.340 0.000 0.000 0.207 28 L C 2.522 179.494 176.870 0.171 0.000 1.078 28 L CA 1.743 56.700 54.840 0.196 0.000 0.749 28 L CB -0.685 41.440 42.059 0.109 0.000 0.901 28 L HN 0.469 nan 8.230 nan 0.000 0.433 29 K N -0.964 119.489 120.400 0.089 0.000 2.442 29 K HA -0.235 4.085 4.320 0.000 0.000 0.200 29 K C 1.635 178.243 176.600 0.014 0.000 1.045 29 K CA 1.819 58.133 56.287 0.046 0.000 0.937 29 K CB -0.675 31.839 32.500 0.023 0.000 0.757 29 K HN 0.292 nan 8.250 nan 0.000 0.474 30 N N -0.119 118.580 118.700 -0.001 0.000 2.416 30 N HA -0.083 4.657 4.740 0.000 0.000 0.177 30 N C -0.059 175.251 175.510 -0.332 0.000 1.036 30 N CA 0.424 53.354 53.050 -0.199 0.000 0.901 30 N CB 0.211 38.501 38.487 -0.328 0.000 0.976 30 N HN 0.318 nan 8.380 nan 0.000 0.444 31 Y N 0.376 120.681 120.300 0.008 0.000 2.774 31 Y HA 0.334 4.884 4.550 0.000 0.000 0.305 31 Y C -0.811 175.090 175.900 0.001 0.000 1.067 31 Y CA -0.906 57.200 58.100 0.009 0.000 1.304 31 Y CB -0.003 38.467 38.460 0.016 0.000 1.209 31 Y HN 0.049 nan 8.280 nan 0.000 0.543 32 I N -2.255 118.364 120.570 0.082 0.000 2.571 32 I HA 0.438 4.609 4.170 0.000 0.000 0.286 32 I C 0.131 176.258 176.117 0.016 0.000 1.134 32 I CA -1.198 60.131 61.300 0.048 0.000 1.052 32 I CB 1.005 39.028 38.000 0.037 0.000 1.237 32 I HN 0.057 nan 8.210 nan 0.000 0.435 33 T N 1.234 115.795 114.554 0.012 0.000 2.898 33 T HA 0.014 4.364 4.350 0.000 0.000 0.331 33 T C 0.652 175.352 174.700 -0.000 0.000 1.085 33 T CA 0.013 62.114 62.100 0.002 0.000 1.129 33 T CB 0.460 69.331 68.868 0.004 0.000 1.054 33 T HN 0.684 nan 8.240 nan 0.000 0.540 34 E N 1.525 121.723 120.200 -0.004 0.000 2.357 34 E HA 0.027 4.377 4.350 0.000 0.000 0.194 34 E C 1.362 177.961 176.600 -0.002 0.000 1.177 34 E CA 0.383 56.781 56.400 -0.004 0.000 0.998 34 E CB -0.416 29.280 29.700 -0.007 0.000 1.106 34 E HN 0.865 nan 8.360 nan 0.000 0.470 35 S N -2.380 113.320 115.700 0.000 0.000 2.559 35 S HA 0.355 4.825 4.470 0.000 0.000 0.226 35 S C 1.454 176.058 174.600 0.007 0.000 1.030 35 S CA 0.175 58.377 58.200 0.003 0.000 0.956 35 S CB 1.112 64.314 63.200 0.003 0.000 0.900 35 S HN 0.256 nan 8.310 nan 0.000 0.510 36 G N 1.209 110.010 108.800 0.002 0.000 2.229 36 G HA2 -0.161 3.799 3.960 0.000 0.000 0.189 36 G HA3 -0.161 3.799 3.960 0.000 0.000 0.189 36 G C -0.240 174.649 174.900 -0.018 0.000 1.000 36 G CA -0.523 44.574 45.100 -0.005 0.000 0.663 36 G HN 0.480 nan 8.290 nan 0.000 0.493 37 K N 1.074 121.470 120.400 -0.007 0.000 2.201 37 K HA 0.586 4.906 4.320 0.000 0.000 0.278 37 K C 0.904 177.506 176.600 0.004 0.000 1.027 37 K CA -0.720 55.563 56.287 -0.007 0.000 0.909 37 K CB 1.556 34.058 32.500 0.002 0.000 1.062 37 K HN 0.263 nan 8.250 nan 0.000 0.465 38 I N 3.029 123.600 120.570 0.001 0.000 2.845 38 I HA -0.111 4.059 4.170 0.000 0.000 0.296 38 I C 0.217 176.357 176.117 0.038 0.000 1.216 38 I CA 0.154 61.468 61.300 0.024 0.000 1.438 38 I CB 0.160 38.167 38.000 0.012 0.000 1.342 38 I HN 0.235 nan 8.210 nan 0.000 0.577 39 V N 7.186 127.141 119.914 0.068 0.000 2.532 39 V HA 0.282 4.402 4.120 0.000 0.000 0.295 39 V C -2.107 174.030 176.094 0.072 0.000 1.041 39 V CA -1.873 60.466 62.300 0.065 0.000 0.926 39 V CB 1.137 33.002 31.823 0.070 0.000 0.992 39 V HN 0.620 nan 8.190 nan 0.000 0.457 40 P HA 0.109 nan 4.420 nan 0.000 0.268 40 P C 0.948 178.282 177.300 0.057 0.000 1.204 40 P CA 0.017 63.144 63.100 0.045 0.000 0.768 40 P CB 0.649 32.368 31.700 0.031 0.000 0.842 41 S N 4.315 120.046 115.700 0.052 0.000 2.387 41 S HA -0.270 4.200 4.470 0.000 0.000 0.230 41 S C 1.526 176.152 174.600 0.043 0.000 1.035 41 S CA 1.052 59.284 58.200 0.054 0.000 1.014 41 S CB -0.860 62.362 63.200 0.037 0.000 0.836 41 S HN 0.581 nan 8.310 nan 0.000 0.466 42 R N 0.484 121.004 120.500 0.032 0.000 2.355 42 R HA 0.043 4.383 4.340 0.000 0.000 0.219 42 R C 1.330 177.644 176.300 0.024 0.000 1.107 42 R CA 0.982 57.096 56.100 0.023 0.000 1.021 42 R CB -0.559 29.752 30.300 0.018 0.000 0.852 42 R HN 0.389 nan 8.270 nan 0.000 0.475 43 I N 1.325 121.915 120.570 0.033 0.000 3.098 43 I HA -0.104 4.066 4.170 0.000 0.000 0.241 43 I C 2.638 178.777 176.117 0.036 0.000 1.081 43 I CA 1.557 62.874 61.300 0.029 0.000 1.487 43 I CB -1.366 36.651 38.000 0.028 0.000 1.366 43 I HN 0.249 nan 8.210 nan 0.000 0.463 44 T N -0.242 114.349 114.554 0.063 0.000 2.849 44 T HA -0.083 4.267 4.350 0.000 0.000 0.270 44 T C 1.636 176.382 174.700 0.076 0.000 1.066 44 T CA 1.727 63.878 62.100 0.086 0.000 1.130 44 T CB -0.487 68.504 68.868 0.206 0.000 0.864 44 T HN 0.648 nan 8.240 nan 0.000 0.481 45 G N 0.384 109.220 108.800 0.060 0.000 2.159 45 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 45 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 45 G C 0.259 175.181 174.900 0.037 0.000 0.977 45 G CA 0.610 45.733 45.100 0.038 0.000 0.652 45 G HN 1.042 nan 8.290 nan 0.000 0.531 46 T N 1.640 116.234 114.554 0.067 0.000 2.908 46 T HA 0.395 4.745 4.350 0.000 0.000 0.301 46 T C 1.456 176.161 174.700 0.009 0.000 1.019 46 T CA 0.533 62.661 62.100 0.046 0.000 1.152 46 T CB 0.103 69.012 68.868 0.068 0.000 0.966 46 T HN 0.800 nan 8.240 nan 0.000 0.540 47 R N 3.976 124.452 120.500 -0.041 0.000 2.811 47 R HA 0.290 4.630 4.340 0.000 0.000 0.265 47 R C 1.463 177.770 176.300 0.011 0.000 1.026 47 R CA 0.081 56.155 56.100 -0.044 0.000 1.142 47 R CB 0.027 30.252 30.300 -0.126 0.000 1.027 47 R HN 0.642 nan 8.270 nan 0.000 0.465 48 A N 2.272 125.104 122.820 0.020 0.000 1.845 48 A HA -0.189 4.131 4.320 0.000 0.000 0.215 48 A C 2.110 179.739 177.584 0.075 0.000 1.195 48 A CA 1.630 53.690 52.037 0.039 0.000 0.616 48 A CB -0.643 18.373 19.000 0.027 0.000 0.832 48 A HN 0.892 nan 8.150 nan 0.000 0.443 49 K N -1.069 119.391 120.400 0.100 0.000 2.107 49 K HA -0.230 4.090 4.320 0.000 0.000 0.211 49 K C 1.852 178.564 176.600 0.186 0.000 1.049 49 K CA 2.241 58.611 56.287 0.139 0.000 0.927 49 K CB -0.445 32.161 32.500 0.177 0.000 0.714 49 K HN 0.722 nan 8.250 nan 0.000 0.452 50 Y N 0.374 120.652 120.300 -0.036 0.000 2.153 50 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 50 Y C 2.857 178.707 175.900 -0.082 0.000 1.127 50 Y CA 1.119 59.183 58.100 -0.059 0.000 1.131 50 Y CB -0.205 38.215 38.460 -0.067 0.000 0.995 50 Y HN 0.229 nan 8.280 nan 0.000 0.505 51 Q N 1.218 121.073 119.800 0.092 0.000 2.156 51 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 51 Q C 1.890 177.882 176.000 -0.013 0.000 0.995 51 Q CA 2.043 57.850 55.803 0.007 0.000 0.877 51 Q CB -0.188 28.562 28.738 0.021 0.000 0.920 51 Q HN 0.339 nan 8.270 nan 0.000 0.416 52 R N -0.452 120.049 120.500 0.002 0.000 2.066 52 R HA -0.109 4.231 4.340 0.000 0.000 0.232 52 R C 2.465 178.743 176.300 -0.037 0.000 1.131 52 R CA 1.552 57.645 56.100 -0.012 0.000 0.955 52 R CB -0.438 29.861 30.300 -0.002 0.000 0.851 52 R HN 0.484 nan 8.270 nan 0.000 0.432 53 Q N 0.522 120.284 119.800 -0.063 0.000 2.197 53 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 53 Q C 2.021 177.965 176.000 -0.094 0.000 0.984 53 Q CA 1.203 56.942 55.803 -0.106 0.000 0.869 53 Q CB -0.118 28.489 28.738 -0.218 0.000 0.906 53 Q HN 0.172 nan 8.270 nan 0.000 0.426 54 L N 0.097 121.262 121.223 -0.097 0.000 2.013 54 L HA -0.022 4.318 4.340 0.000 0.000 0.204 54 L C 2.241 179.075 176.870 -0.059 0.000 1.081 54 L CA 1.955 56.727 54.840 -0.114 0.000 0.751 54 L CB -1.044 40.899 42.059 -0.193 0.000 0.901 54 L HN 0.088 nan 8.230 nan 0.000 0.440 55 A N -0.433 122.361 122.820 -0.043 0.000 1.958 55 A HA -0.253 4.067 4.320 0.000 0.000 0.221 55 A C 2.336 179.915 177.584 -0.009 0.000 1.178 55 A CA 1.666 53.692 52.037 -0.020 0.000 0.642 55 A CB -0.571 18.422 19.000 -0.012 0.000 0.816 55 A HN 0.416 nan 8.150 nan 0.000 0.453 56 R N -0.559 119.934 120.500 -0.011 0.000 2.113 56 R HA -0.181 4.159 4.340 0.000 0.000 0.231 56 R C 2.573 178.882 176.300 0.014 0.000 1.129 56 R CA 1.650 57.748 56.100 -0.004 0.000 0.915 56 R CB -1.474 28.816 30.300 -0.017 0.000 0.837 56 R HN 0.537 nan 8.270 nan 0.000 0.430 57 A N 1.613 124.448 122.820 0.025 0.000 1.881 57 A HA -0.235 4.085 4.320 0.000 0.000 0.219 57 A C 2.434 180.071 177.584 0.088 0.000 1.215 57 A CA 2.178 54.269 52.037 0.090 0.000 0.648 57 A CB -0.930 18.121 19.000 0.085 0.000 0.832 57 A HN 0.333 nan 8.150 nan 0.000 0.455 58 I N -0.682 119.913 120.570 0.043 0.000 2.113 58 I HA -0.372 3.798 4.170 0.000 0.000 0.242 58 I C 2.561 178.671 176.117 -0.011 0.000 1.064 58 I CA 2.219 63.530 61.300 0.019 0.000 1.320 58 I CB -0.465 37.531 38.000 -0.008 0.000 1.028 58 I HN 0.347 nan 8.210 nan 0.000 0.406 59 K N 0.489 120.890 120.400 0.003 0.000 2.032 59 K HA -0.191 4.129 4.320 0.000 0.000 0.209 59 K C 2.255 178.983 176.600 0.213 0.000 1.048 59 K CA 1.478 57.798 56.287 0.056 0.000 0.927 59 K CB -0.207 32.381 32.500 0.148 0.000 0.712 59 K HN 0.303 nan 8.250 nan 0.000 0.441 60 R N 0.373 120.950 120.500 0.128 0.000 2.097 60 R HA -0.160 4.180 4.340 0.000 0.000 0.236 60 R C 2.468 178.820 176.300 0.088 0.000 1.135 60 R CA 1.510 57.633 56.100 0.039 0.000 0.934 60 R CB -0.655 29.507 30.300 -0.230 0.000 0.846 60 R HN 0.218 nan 8.270 nan 0.000 0.431 61 A N 1.527 124.423 122.820 0.127 0.000 1.948 61 A HA -0.229 4.091 4.320 0.000 0.000 0.220 61 A C 2.166 179.812 177.584 0.105 0.000 1.177 61 A CA 1.591 53.732 52.037 0.172 0.000 0.636 61 A CB -0.468 18.624 19.000 0.154 0.000 0.815 61 A HN 0.291 nan 8.150 nan 0.000 0.449 62 R N -1.903 118.603 120.500 0.010 0.000 2.066 62 R HA -0.135 4.205 4.340 0.000 0.000 0.232 62 R C 1.991 178.359 176.300 0.112 0.000 1.131 62 R CA 1.791 57.840 56.100 -0.086 0.000 0.955 62 R CB -0.533 29.364 30.300 -0.671 0.000 0.851 62 R HN 0.687 nan 8.270 nan 0.000 0.432 63 Y N 0.774 121.197 120.300 0.204 0.000 2.352 63 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 63 Y C 1.837 177.790 175.900 0.088 0.000 1.136 63 Y CA 0.732 58.930 58.100 0.163 0.000 1.227 63 Y CB -0.091 38.416 38.460 0.077 0.000 0.991 63 Y HN -0.009 nan 8.280 nan 0.000 0.545 64 L N -1.147 120.200 121.223 0.207 0.000 2.627 64 L HA 0.068 4.408 4.340 0.000 0.000 0.232 64 L C 1.051 177.995 176.870 0.123 0.000 1.150 64 L CA 0.145 55.072 54.840 0.146 0.000 0.917 64 L CB -0.392 41.760 42.059 0.154 0.000 1.104 64 L HN 0.033 nan 8.230 nan 0.000 0.445 65 S N -0.013 115.760 115.700 0.121 0.000 3.477 65 S HA -0.176 4.294 4.470 0.000 0.000 0.357 65 S C 1.399 176.051 174.600 0.087 0.000 1.083 65 S CA 0.387 58.645 58.200 0.097 0.000 1.042 65 S CB -0.941 62.301 63.200 0.071 0.000 0.911 65 S HN 0.410 nan 8.310 nan 0.000 0.490 66 L N -0.923 120.360 121.223 0.099 0.000 2.068 66 L HA 0.144 4.484 4.340 0.000 0.000 0.204 66 L C 1.223 178.133 176.870 0.067 0.000 1.076 66 L CA 1.132 56.025 54.840 0.088 0.000 0.753 66 L CB -0.216 41.912 42.059 0.116 0.000 0.910 66 L HN 0.348 nan 8.230 nan 0.000 0.439 67 L N 0.593 121.852 121.223 0.060 0.000 2.334 67 L HA 0.403 4.743 4.340 0.000 0.000 0.272 67 L C -2.266 174.623 176.870 0.032 0.000 1.020 67 L CA -1.812 53.046 54.840 0.030 0.000 0.812 67 L CB 1.762 43.822 42.059 0.001 0.000 1.264 67 L HN -0.147 nan 8.230 nan 0.000 0.439 68 P HA 0.153 nan 4.420 nan 0.000 0.282 68 P C -0.586 176.741 177.300 0.044 0.000 1.249 68 P CA -0.270 62.873 63.100 0.073 0.000 0.806 68 P CB 1.283 33.016 31.700 0.055 0.000 0.984 69 Y N 0.709 120.980 120.300 -0.048 0.000 2.460 69 Y HA -0.035 4.515 4.550 0.000 0.000 0.249 69 Y C 2.431 178.317 175.900 -0.023 0.000 1.024 69 Y CA 1.537 59.601 58.100 -0.060 0.000 1.044 69 Y CB -1.042 37.367 38.460 -0.084 0.000 1.034 69 Y HN 0.306 nan 8.280 nan 0.000 0.470 70 T N -1.255 113.425 114.554 0.210 0.000 3.141 70 T HA -0.048 4.302 4.350 0.000 0.000 0.391 70 T C 0.739 175.490 174.700 0.085 0.000 1.170 70 T CA 0.869 63.041 62.100 0.121 0.000 1.054 70 T CB -0.024 68.921 68.868 0.129 0.000 1.487 70 T HN 0.383 nan 8.240 nan 0.000 0.530 71 D N -1.762 118.675 120.400 0.062 0.000 2.954 71 D HA 0.142 4.782 4.640 0.000 0.000 0.266 71 D C 2.299 178.595 176.300 -0.006 0.000 1.277 71 D CA 0.156 54.172 54.000 0.027 0.000 1.130 71 D CB -0.034 40.770 40.800 0.007 0.000 1.440 71 D HN 0.515 nan 8.370 nan 0.000 0.427 72 R N 0.422 120.886 120.500 -0.061 0.000 2.159 72 R HA -0.179 4.161 4.340 0.000 0.000 0.252 72 R C 0.310 176.425 176.300 -0.309 0.000 1.144 72 R CA 1.284 57.248 56.100 -0.227 0.000 0.961 72 R CB -1.691 28.384 30.300 -0.375 0.000 0.877 72 R HN 0.378 nan 8.270 nan 0.000 0.444 73 H N 0.000 119.075 119.070 0.009 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.051 56.048 0.006 0.000 1.023 73 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496