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 2x48_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKEIQVQGV RYYVESEDDL VSVAHELAKM GYTVQQIANA LGVSERKVRR DATA SEQUENCE YLES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 3.423 123.843 120.400 0.034 0.000 6.195 2 K HA -0.067 4.253 4.320 -0.001 0.000 0.682 2 K C -1.332 175.298 176.600 0.050 0.000 1.565 2 K CA 1.086 57.402 56.287 0.048 0.000 1.637 2 K CB -0.655 31.872 32.500 0.046 0.000 1.930 2 K HN 0.626 nan 8.250 nan 0.000 0.344 3 K N 1.353 121.786 120.400 0.055 0.000 2.533 3 K HA 0.627 4.946 4.320 -0.001 0.000 0.284 3 K C -1.257 175.352 176.600 0.014 0.000 1.025 3 K CA -1.141 55.167 56.287 0.034 0.000 0.900 3 K CB 1.900 34.410 32.500 0.017 0.000 1.519 3 K HN 0.244 nan 8.250 nan 0.000 0.432 4 E N 1.893 122.068 120.200 -0.043 0.000 2.220 4 E HA 0.255 4.604 4.350 -0.001 0.000 0.256 4 E C -0.954 175.579 176.600 -0.111 0.000 0.881 4 E CA -0.842 55.460 56.400 -0.163 0.000 0.766 4 E CB 1.047 30.593 29.700 -0.256 0.000 1.187 4 E HN 0.453 nan 8.360 nan 0.000 0.419 5 I N 4.138 124.673 120.570 -0.059 0.000 2.312 5 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 5 I C 0.098 176.232 176.117 0.029 0.000 1.031 5 I CA -0.098 61.210 61.300 0.013 0.000 1.293 5 I CB 0.934 38.974 38.000 0.068 0.000 1.403 5 I HN 0.657 nan 8.210 nan 0.000 0.484 6 Q N 5.737 125.525 119.800 -0.019 0.000 2.314 6 Q HA 0.546 4.886 4.340 -0.001 0.000 0.259 6 Q C -1.622 174.378 176.000 -0.001 0.000 0.951 6 Q CA -0.391 55.391 55.803 -0.035 0.000 0.909 6 Q CB 1.804 30.506 28.738 -0.059 0.000 1.236 6 Q HN 0.514 nan 8.270 nan 0.000 0.444 7 V N 6.054 125.982 119.914 0.024 0.000 2.462 7 V HA 0.150 4.269 4.120 -0.001 0.000 0.288 7 V C 0.090 176.223 176.094 0.065 0.000 1.020 7 V CA -0.444 61.882 62.300 0.043 0.000 0.857 7 V CB 1.144 33.008 31.823 0.067 0.000 1.013 7 V HN 0.991 nan 8.190 nan 0.000 0.431 8 Q N 3.184 123.021 119.800 0.061 0.000 2.286 8 Q HA -0.314 4.026 4.340 -0.001 0.000 0.417 8 Q C 1.655 177.667 176.000 0.019 0.000 0.587 8 Q CA 2.367 58.204 55.803 0.058 0.000 0.976 8 Q CB -1.414 27.385 28.738 0.102 0.000 2.322 8 Q HN 1.015 nan 8.270 nan 0.000 0.927 9 G N 0.011 108.821 108.800 0.017 0.000 2.880 9 G HA2 0.339 4.298 3.960 -0.001 0.000 0.209 9 G HA3 0.339 4.298 3.960 -0.001 0.000 0.209 9 G C 0.288 175.151 174.900 -0.062 0.000 1.157 9 G CA 0.813 45.905 45.100 -0.013 0.000 0.779 9 G HN 0.128 nan 8.290 nan 0.000 0.539 10 V N 0.025 119.874 119.914 -0.108 0.000 2.680 10 V HA 0.548 4.668 4.120 -0.001 0.000 0.309 10 V C -0.516 175.360 176.094 -0.363 0.000 1.052 10 V CA -1.114 61.021 62.300 -0.275 0.000 0.908 10 V CB 2.044 33.612 31.823 -0.426 0.000 1.001 10 V HN 0.112 nan 8.190 nan 0.000 0.431 11 R N 2.666 122.920 120.500 -0.409 0.000 2.393 11 R HA 0.544 4.883 4.340 -0.001 0.000 0.315 11 R C -1.750 174.239 176.300 -0.518 0.000 0.952 11 R CA -0.570 55.285 56.100 -0.408 0.000 0.842 11 R CB 1.764 31.860 30.300 -0.341 0.000 1.163 11 R HN 0.667 nan 8.270 nan 0.000 0.450 12 Y N 2.260 122.432 120.300 -0.213 0.000 2.326 12 Y HA 0.245 4.795 4.550 -0.001 0.000 0.337 12 Y C -0.269 175.494 175.900 -0.227 0.000 1.023 12 Y CA -0.690 57.333 58.100 -0.129 0.000 1.143 12 Y CB 0.858 39.283 38.460 -0.059 0.000 1.183 12 Y HN 0.419 nan 8.280 nan 0.000 0.485 13 Y N 2.380 122.750 120.300 0.116 0.000 2.425 13 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 13 Y C -0.240 175.697 175.900 0.061 0.000 0.976 13 Y CA -0.729 57.411 58.100 0.066 0.000 1.190 13 Y CB 0.714 39.194 38.460 0.033 0.000 1.136 13 Y HN 0.280 nan 8.280 nan 0.000 0.517 14 V N 4.800 124.802 119.914 0.147 0.000 2.409 14 V HA 0.242 4.361 4.120 -0.001 0.000 0.291 14 V C 0.184 176.319 176.094 0.068 0.000 1.020 14 V CA -0.523 61.826 62.300 0.082 0.000 0.848 14 V CB 1.573 33.417 31.823 0.036 0.000 0.990 14 V HN 0.855 nan 8.190 nan 0.000 0.430 15 E N 2.526 122.756 120.200 0.051 0.000 2.485 15 E HA 0.196 4.545 4.350 -0.001 0.000 0.213 15 E C 0.400 177.011 176.600 0.017 0.000 0.923 15 E CA 0.220 56.643 56.400 0.038 0.000 1.054 15 E CB 1.267 30.989 29.700 0.038 0.000 1.077 15 E HN 0.704 nan 8.360 nan 0.000 0.509 16 S N -0.523 115.179 115.700 0.003 0.000 2.625 16 S HA 0.246 4.716 4.470 -0.001 0.000 0.271 16 S C 0.461 175.037 174.600 -0.039 0.000 1.161 16 S CA -0.803 57.390 58.200 -0.011 0.000 0.820 16 S CB 2.195 65.386 63.200 -0.014 0.000 1.137 16 S HN 0.001 nan 8.310 nan 0.000 0.470 17 E N 0.287 120.461 120.200 -0.043 0.000 2.110 17 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 17 E C 0.759 177.242 176.600 -0.195 0.000 0.988 17 E CA 1.627 57.971 56.400 -0.094 0.000 0.804 17 E CB -0.158 29.526 29.700 -0.027 0.000 0.745 17 E HN 0.644 nan 8.360 nan 0.000 0.458 18 D N 0.574 120.900 120.400 -0.124 0.000 2.218 18 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 18 D C 1.240 177.461 176.300 -0.131 0.000 0.976 18 D CA 0.784 54.707 54.000 -0.129 0.000 0.853 18 D CB -0.129 40.627 40.800 -0.074 0.000 0.939 18 D HN 0.251 nan 8.370 nan 0.000 0.481 19 D N 0.226 120.566 120.400 -0.100 0.000 2.117 19 D HA -0.058 4.582 4.640 -0.001 0.000 0.198 19 D C 2.400 178.627 176.300 -0.122 0.000 0.982 19 D CA 0.240 54.197 54.000 -0.072 0.000 0.828 19 D CB -0.228 40.560 40.800 -0.019 0.000 0.967 19 D HN 0.234 nan 8.370 nan 0.000 0.464 20 L N 0.551 121.665 121.223 -0.180 0.000 2.042 20 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 20 L C 2.545 179.210 176.870 -0.341 0.000 1.076 20 L CA 0.688 55.384 54.840 -0.240 0.000 0.749 20 L CB -0.362 41.534 42.059 -0.271 0.000 0.893 20 L HN -0.047 nan 8.230 nan 0.000 0.432 21 V N -0.971 118.661 119.914 -0.470 0.000 2.343 21 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 21 V C 2.567 178.665 176.094 0.007 0.000 1.051 21 V CA 2.041 64.161 62.300 -0.299 0.000 1.036 21 V CB -0.352 31.332 31.823 -0.232 0.000 0.654 21 V HN 0.390 nan 8.190 nan 0.000 0.451 22 S N -0.201 115.455 115.700 -0.073 0.000 2.368 22 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 22 S C 2.001 176.573 174.600 -0.047 0.000 1.030 22 S CA 1.568 59.739 58.200 -0.049 0.000 0.999 22 S CB -0.235 62.929 63.200 -0.060 0.000 0.844 22 S HN 0.397 nan 8.310 nan 0.000 0.459 23 V N 1.959 121.783 119.914 -0.150 0.000 2.427 23 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 23 V C 2.614 178.566 176.094 -0.237 0.000 1.051 23 V CA 1.581 63.662 62.300 -0.365 0.000 1.048 23 V CB -1.223 30.300 31.823 -0.500 0.000 0.666 23 V HN 0.533 nan 8.190 nan 0.000 0.456 24 A N -0.617 122.148 122.820 -0.091 0.000 1.908 24 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 24 A C 2.011 179.586 177.584 -0.015 0.000 1.181 24 A CA 2.294 54.315 52.037 -0.026 0.000 0.627 24 A CB -0.794 18.248 19.000 0.069 0.000 0.818 24 A HN 0.666 nan 8.150 nan 0.000 0.445 25 H N -0.983 118.066 119.070 -0.036 0.000 2.321 25 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 25 H C 2.107 177.436 175.328 0.001 0.000 1.087 25 H CA 1.729 57.773 56.048 -0.007 0.000 1.319 25 H CB -0.050 29.706 29.762 -0.009 0.000 1.379 25 H HN 0.670 nan 8.280 nan 0.000 0.501 26 E N 0.352 120.618 120.200 0.109 0.000 2.072 26 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 26 E C 1.978 178.639 176.600 0.102 0.000 0.985 26 E CA 0.705 57.160 56.400 0.091 0.000 0.801 26 E CB -0.023 29.727 29.700 0.083 0.000 0.750 26 E HN 0.390 nan 8.360 nan 0.000 0.452 27 L N 0.224 121.478 121.223 0.051 0.000 2.083 27 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 27 L C 2.615 179.615 176.870 0.217 0.000 1.083 27 L CA 0.956 55.890 54.840 0.156 0.000 0.752 27 L CB -0.431 41.615 42.059 -0.022 0.000 0.899 27 L HN 0.199 nan 8.230 nan 0.000 0.433 28 A N 0.125 123.005 122.820 0.100 0.000 1.902 28 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 28 A C 2.317 179.940 177.584 0.065 0.000 1.181 28 A CA 1.665 53.744 52.037 0.069 0.000 0.623 28 A CB -0.341 18.658 19.000 -0.002 0.000 0.818 28 A HN 0.314 nan 8.150 nan 0.000 0.443 29 K N -1.123 119.322 120.400 0.075 0.000 2.097 29 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 29 K C 1.239 177.869 176.600 0.049 0.000 1.049 29 K CA 1.270 57.594 56.287 0.062 0.000 0.933 29 K CB -0.186 32.359 32.500 0.076 0.000 0.717 29 K HN 0.337 nan 8.250 nan 0.000 0.442 30 M N -0.326 119.322 119.600 0.080 0.000 2.633 30 M HA 0.090 4.569 4.480 -0.001 0.000 0.226 30 M C 0.866 177.090 176.300 -0.127 0.000 1.137 30 M CA 0.503 55.818 55.300 0.025 0.000 1.020 30 M CB -0.343 32.332 32.600 0.124 0.000 1.675 30 M HN 0.436 nan 8.290 nan 0.000 0.500 31 G N -0.255 108.500 108.800 -0.074 0.000 2.141 31 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 31 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 31 G C -0.184 174.629 174.900 -0.144 0.000 0.982 31 G CA -0.403 44.624 45.100 -0.123 0.000 0.662 31 G HN 0.474 nan 8.290 nan 0.000 0.527 32 Y N 1.927 122.229 120.300 0.003 0.000 2.346 32 Y HA 0.445 4.995 4.550 -0.001 0.000 0.330 32 Y C 1.741 177.636 175.900 -0.009 0.000 1.178 32 Y CA 0.423 58.523 58.100 -0.001 0.000 1.331 32 Y CB 0.864 39.324 38.460 0.001 0.000 1.253 32 Y HN 0.288 nan 8.280 nan 0.000 0.529 33 T N -1.776 112.873 114.554 0.159 0.000 2.788 33 T HA 0.106 4.455 4.350 -0.001 0.000 0.287 33 T C 1.171 175.907 174.700 0.060 0.000 1.007 33 T CA -0.796 61.350 62.100 0.077 0.000 1.005 33 T CB 0.895 69.795 68.868 0.052 0.000 1.012 33 T HN 0.450 nan 8.240 nan 0.000 0.530 34 V N 1.210 121.137 119.914 0.023 0.000 2.343 34 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 34 V C 3.053 179.144 176.094 -0.006 0.000 1.051 34 V CA 2.199 64.499 62.300 -0.001 0.000 1.036 34 V CB -1.018 30.795 31.823 -0.017 0.000 0.654 34 V HN 0.988 nan 8.190 nan 0.000 0.451 35 Q N -0.431 119.371 119.800 0.002 0.000 2.061 35 Q HA -0.294 4.045 4.340 -0.001 0.000 0.204 35 Q C 2.348 178.349 176.000 0.001 0.000 0.984 35 Q CA 2.190 57.992 55.803 -0.002 0.000 0.846 35 Q CB -0.086 28.655 28.738 0.005 0.000 0.902 35 Q HN 0.700 nan 8.270 nan 0.000 0.421 36 Q N -0.064 119.752 119.800 0.026 0.000 2.119 36 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 36 Q C 2.152 178.122 176.000 -0.049 0.000 0.972 36 Q CA 1.357 57.174 55.803 0.023 0.000 0.847 36 Q CB -0.022 28.797 28.738 0.134 0.000 0.903 36 Q HN 0.460 nan 8.270 nan 0.000 0.433 37 I N 0.512 121.060 120.570 -0.036 0.000 2.226 37 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 37 I C 2.439 178.520 176.117 -0.059 0.000 1.100 37 I CA 0.813 62.069 61.300 -0.074 0.000 1.374 37 I CB -0.489 37.490 38.000 -0.034 0.000 1.057 37 I HN 0.173 nan 8.210 nan 0.000 0.413 38 A N 1.108 123.903 122.820 -0.042 0.000 1.903 38 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 38 A C 2.135 179.695 177.584 -0.039 0.000 1.191 38 A CA 2.306 54.318 52.037 -0.042 0.000 0.638 38 A CB -0.975 18.000 19.000 -0.043 0.000 0.823 38 A HN 0.494 nan 8.150 nan 0.000 0.451 39 N N -0.174 118.502 118.700 -0.041 0.000 2.142 39 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 39 N C 2.037 177.517 175.510 -0.051 0.000 1.023 39 N CA 1.304 54.331 53.050 -0.039 0.000 0.852 39 N CB -0.294 38.174 38.487 -0.033 0.000 0.998 39 N HN 0.496 nan 8.380 nan 0.000 0.424 40 A N 1.370 124.141 122.820 -0.082 0.000 1.933 40 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 40 A C 2.117 179.661 177.584 -0.067 0.000 1.175 40 A CA 1.069 53.045 52.037 -0.101 0.000 0.628 40 A CB -0.452 18.436 19.000 -0.186 0.000 0.814 40 A HN 0.209 nan 8.150 nan 0.000 0.444 41 L N -2.054 119.139 121.223 -0.050 0.000 2.554 41 L HA 0.251 4.591 4.340 -0.001 0.000 0.225 41 L C 1.657 178.528 176.870 0.002 0.000 1.104 41 L CA 0.511 55.340 54.840 -0.018 0.000 0.866 41 L CB -0.198 41.872 42.059 0.018 0.000 1.047 41 L HN 0.562 nan 8.230 nan 0.000 0.468 42 G N 1.189 109.984 108.800 -0.008 0.000 2.136 42 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 42 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 42 G C 0.196 175.095 174.900 -0.001 0.000 0.989 42 G CA 0.287 45.384 45.100 -0.004 0.000 0.682 42 G HN 0.280 nan 8.290 nan 0.000 0.522 43 V N -2.101 117.810 119.914 -0.005 0.000 3.204 43 V HA 0.974 5.094 4.120 -0.001 0.000 0.316 43 V C 0.815 176.877 176.094 -0.053 0.000 1.160 43 V CA 0.166 62.453 62.300 -0.023 0.000 1.044 43 V CB 1.466 33.276 31.823 -0.020 0.000 1.136 43 V HN 1.459 nan 8.190 nan 0.000 0.455 44 S N -0.484 115.168 115.700 -0.080 0.000 2.645 44 S HA 0.343 4.813 4.470 -0.001 0.000 0.266 44 S C 0.659 175.194 174.600 -0.109 0.000 1.258 44 S CA 0.277 58.427 58.200 -0.082 0.000 0.990 44 S CB 0.858 64.010 63.200 -0.080 0.000 0.967 44 S HN 0.823 nan 8.310 nan 0.000 0.556 45 E N 0.185 120.334 120.200 -0.085 0.000 2.152 45 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 45 E C 2.202 178.736 176.600 -0.110 0.000 0.983 45 E CA 0.515 56.864 56.400 -0.086 0.000 0.818 45 E CB -0.100 29.566 29.700 -0.056 0.000 0.758 45 E HN 0.668 nan 8.360 nan 0.000 0.467 46 R N 1.608 122.042 120.500 -0.109 0.000 2.082 46 R HA -0.213 4.127 4.340 -0.001 0.000 0.234 46 R C 1.995 178.179 176.300 -0.192 0.000 1.136 46 R CA 1.813 57.842 56.100 -0.118 0.000 0.935 46 R CB 0.023 30.267 30.300 -0.093 0.000 0.842 46 R HN -0.115 nan 8.270 nan 0.000 0.430 47 K N -0.289 119.947 120.400 -0.273 0.000 2.074 47 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 47 K C 1.922 178.037 176.600 -0.808 0.000 1.048 47 K CA 1.575 57.540 56.287 -0.536 0.000 0.926 47 K CB -0.225 31.930 32.500 -0.576 0.000 0.713 47 K HN 0.048 nan 8.250 nan 0.000 0.444 48 V N 0.879 120.492 119.914 -0.501 0.000 2.295 48 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 48 V C 2.188 178.194 176.094 -0.147 0.000 1.049 48 V CA 1.784 63.915 62.300 -0.282 0.000 1.024 48 V CB -0.401 31.349 31.823 -0.120 0.000 0.648 48 V HN 0.295 nan 8.190 nan 0.000 0.447 49 R N -0.497 119.921 120.500 -0.136 0.000 2.096 49 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 49 R C 2.551 178.818 176.300 -0.055 0.000 1.127 49 R CA 1.534 57.586 56.100 -0.080 0.000 0.968 49 R CB -0.382 29.877 30.300 -0.069 0.000 0.861 49 R HN 0.406 nan 8.270 nan 0.000 0.440 50 R N -0.096 120.352 120.500 -0.087 0.000 2.092 50 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 50 R C 1.810 178.185 176.300 0.125 0.000 1.119 50 R CA 1.339 57.431 56.100 -0.014 0.000 0.970 50 R CB -0.079 30.190 30.300 -0.051 0.000 0.864 50 R HN 0.214 nan 8.270 nan 0.000 0.440 51 Y N 0.729 121.018 120.300 -0.018 0.000 2.181 51 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 51 Y C 2.116 177.984 175.900 -0.053 0.000 1.146 51 Y CA 0.778 58.874 58.100 -0.006 0.000 1.164 51 Y CB -0.635 37.813 38.460 -0.019 0.000 0.982 51 Y HN 0.050 nan 8.280 nan 0.000 0.515 52 L N -0.376 120.852 121.223 0.008 0.000 2.376 52 L HA -0.115 4.224 4.340 -0.001 0.000 0.219 52 L C 2.183 179.010 176.870 -0.071 0.000 1.133 52 L CA 0.848 55.559 54.840 -0.214 0.000 0.816 52 L CB -0.335 41.618 42.059 -0.176 0.000 0.933 52 L HN 0.071 nan 8.230 nan 0.000 0.449 53 E N 0.362 120.577 120.200 0.025 0.000 2.150 53 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 53 E C 0.990 177.652 176.600 0.103 0.000 0.985 53 E CA 0.465 56.896 56.400 0.052 0.000 0.814 53 E CB 0.196 29.924 29.700 0.047 0.000 0.752 53 E HN 0.354 nan 8.360 nan 0.000 0.466 54 S N 0.000 115.800 115.700 0.166 0.000 2.498 54 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 54 S CA 0.000 58.308 58.200 0.180 0.000 1.107 54 S CB 0.000 63.300 63.200 0.167 0.000 0.593 54 S HN 0.000 nan 8.310 nan 0.000 0.517