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 1k37_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSITKCSSDM NGYCLHGQCI YLVDMSQNYC RCEVGYTGVR CEHFFL 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 V HA 0.000 4.095 4.120 -0.041 0.000 0.244 1 V C 0.000 176.085 176.094 -0.015 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 2 S N 3.002 118.699 115.700 -0.004 0.000 2.080 2 S HA 0.158 4.637 4.470 0.015 0.000 0.162 2 S C -1.241 173.389 174.600 0.050 0.000 1.618 2 S CA -0.241 57.972 58.200 0.022 0.000 1.200 2 S CB 0.003 63.225 63.200 0.037 0.000 1.135 2 S HN 0.089 8.392 8.310 -0.010 0.000 0.455 3 I N 3.573 124.155 120.570 0.020 0.000 2.638 3 I HA 0.185 4.600 4.170 0.071 -0.203 0.286 3 I C -0.289 175.888 176.117 0.100 0.000 1.088 3 I CA 0.095 61.421 61.300 0.044 0.000 1.397 3 I CB 1.369 39.339 38.000 -0.049 0.000 1.414 3 I HN -0.165 8.041 8.210 -0.007 0.000 0.566 4 T N 9.206 123.879 114.554 0.198 0.000 2.940 4 T HA 0.356 4.739 4.350 0.055 0.000 0.288 4 T C -1.451 173.310 174.700 0.102 0.000 1.045 4 T CA -1.337 60.829 62.100 0.109 0.000 1.018 4 T CB 2.097 70.978 68.868 0.022 0.000 1.151 4 T HN 0.147 8.587 8.240 0.334 0.000 0.529 5 K N 0.139 120.566 120.400 0.046 0.000 2.132 5 K HA 0.115 4.478 4.320 0.071 0.000 0.241 5 K C -0.392 176.233 176.600 0.042 0.000 1.000 5 K CA -1.290 55.027 56.287 0.050 0.000 0.911 5 K CB 1.694 34.209 32.500 0.026 0.000 1.093 5 K HN 0.183 8.441 8.250 0.014 0.000 0.460 6 C N 0.121 119.451 119.300 0.050 0.000 2.464 6 C HA 0.194 4.675 4.460 0.035 0.000 0.398 6 C C 0.005 175.006 174.990 0.019 0.000 1.451 6 C CA -1.244 57.798 59.018 0.041 0.000 1.986 6 C CB 1.130 28.907 27.740 0.062 0.000 2.004 6 C HN 0.345 8.608 8.230 0.055 0.000 0.530 7 S N -0.548 115.161 115.700 0.014 0.000 2.713 7 S HA 0.238 4.710 4.470 0.002 0.000 0.296 7 S C 0.749 175.354 174.600 0.009 0.000 1.114 7 S CA -0.955 57.249 58.200 0.006 0.000 0.997 7 S CB 0.943 64.142 63.200 -0.001 0.000 1.249 7 S HN 0.151 8.472 8.310 0.019 0.000 0.534 8 S N -0.560 115.142 115.700 0.004 0.000 2.414 8 S HA -0.036 4.436 4.470 0.004 0.000 0.227 8 S C 0.960 175.564 174.600 0.006 0.000 1.022 8 S CA 1.786 59.988 58.200 0.004 0.000 0.958 8 S CB 0.085 63.285 63.200 0.001 0.000 0.797 8 S HN 0.258 8.569 8.310 0.002 0.000 0.493 9 D N -0.128 120.276 120.400 0.007 0.000 2.706 9 D HA 0.070 4.715 4.640 0.009 0.000 0.236 9 D C -0.388 175.921 176.300 0.015 0.000 1.231 9 D CA 0.275 54.281 54.000 0.009 0.000 0.828 9 D CB -0.146 40.658 40.800 0.006 0.000 1.015 9 D HN 0.146 8.519 8.370 0.005 0.000 0.484 10 M N -2.082 117.530 119.600 0.020 0.000 2.340 10 M HA 0.094 4.591 4.480 0.029 0.000 0.345 10 M C -0.694 175.632 176.300 0.042 0.000 1.008 10 M CA -0.112 55.206 55.300 0.031 0.000 0.987 10 M CB 1.595 34.214 32.600 0.032 0.000 1.598 10 M HN -0.650 7.553 8.290 0.018 0.098 0.569 11 N N 1.008 119.728 118.700 0.034 0.000 3.229 11 N HA 0.120 4.894 4.740 0.056 0.000 0.275 11 N C -0.218 175.315 175.510 0.040 0.000 1.225 11 N CA -0.185 52.887 53.050 0.037 0.000 1.119 11 N CB -0.421 38.072 38.487 0.011 0.000 1.392 11 N HN -0.308 8.086 8.380 0.023 0.000 0.520 12 G N -0.279 108.564 108.800 0.073 0.000 4.547 12 G HA2 0.268 4.256 3.960 0.046 0.000 0.301 12 G HA3 0.268 4.269 3.960 0.068 0.000 0.301 12 G C -1.691 173.305 174.900 0.160 0.000 1.240 12 G CA 0.272 45.419 45.100 0.078 0.000 0.970 12 G HN -0.108 8.191 8.290 0.089 0.044 0.574 13 Y N 0.284 120.572 120.300 -0.021 0.000 3.307 13 Y HA 0.155 4.698 4.550 -0.011 0.000 0.183 13 Y C -1.968 173.912 175.900 -0.033 0.000 0.998 13 Y CA 0.364 58.452 58.100 -0.020 0.000 1.715 13 Y CB 1.654 40.101 38.460 -0.021 0.000 1.432 13 Y HN -0.409 7.885 8.280 0.120 0.057 0.339 14 C N 1.431 120.688 119.300 -0.072 0.000 2.303 14 C HA 0.217 4.635 4.460 -0.388 -0.191 0.341 14 C C 0.473 175.354 174.990 -0.181 0.000 1.244 14 C CA -1.255 57.646 59.018 -0.194 0.000 1.765 14 C CB 1.724 29.462 27.740 -0.003 0.000 2.379 14 C HN -0.114 8.242 8.230 0.210 0.000 0.530 15 L N 3.253 124.312 121.223 -0.274 0.000 2.221 15 L HA 0.117 4.259 4.340 -0.332 0.000 0.202 15 L C 0.377 176.825 176.870 -0.702 0.000 1.074 15 L CA 1.069 55.630 54.840 -0.467 0.000 0.795 15 L CB 0.231 41.967 42.059 -0.539 0.000 0.960 15 L HN -0.387 7.685 8.230 -0.263 0.000 0.458 16 H N -0.844 118.074 119.070 -0.252 0.000 2.643 16 H HA 0.123 4.616 4.556 -0.105 0.000 0.259 16 H C -1.537 173.694 175.328 -0.162 0.000 1.298 16 H CA -0.268 55.655 56.048 -0.209 0.000 1.301 16 H CB -1.202 28.346 29.762 -0.357 0.000 1.422 16 H HN -0.790 7.322 8.280 -0.280 0.000 0.521 17 G N -0.856 107.924 108.800 -0.033 0.000 2.441 17 G HA2 0.101 4.084 3.960 0.039 0.000 0.225 17 G HA3 0.101 4.243 3.960 0.006 -0.178 0.225 17 G C -2.375 172.539 174.900 0.023 0.000 1.200 17 G CA 0.565 45.672 45.100 0.011 0.000 0.947 17 G HN -0.512 7.739 8.290 -0.065 0.000 0.484 18 Q N -0.478 119.355 119.800 0.055 0.000 2.359 18 Q HA 0.331 4.697 4.340 0.043 0.000 0.274 18 Q C -1.550 174.510 176.000 0.100 0.000 1.074 18 Q CA -1.253 54.589 55.803 0.066 0.000 0.810 18 Q CB 4.647 33.429 28.738 0.072 0.000 1.342 18 Q HN 0.277 8.592 8.270 0.075 0.000 0.427 19 C N 3.439 122.791 119.300 0.088 0.000 2.285 19 C HA 0.069 4.614 4.460 0.142 0.000 0.335 19 C C -0.708 174.359 174.990 0.128 0.000 1.267 19 C CA -0.613 58.474 59.018 0.114 0.000 1.762 19 C CB 0.007 27.797 27.740 0.083 0.000 2.365 19 C HN 0.582 8.849 8.230 0.063 0.000 0.527 20 I N 2.772 123.452 120.570 0.183 0.000 3.567 20 I HA 0.977 5.338 4.170 0.135 -0.111 0.302 20 I C -2.832 173.432 176.117 0.244 0.000 1.158 20 I CA -2.750 58.651 61.300 0.168 0.000 1.027 20 I CB 3.759 41.823 38.000 0.106 0.000 1.363 20 I HN 0.915 9.266 8.210 0.234 0.000 0.480 21 Y N -1.046 119.280 120.300 0.043 0.000 2.479 21 Y HA 0.391 5.134 4.550 0.097 -0.135 0.338 21 Y C -2.138 173.763 175.900 0.002 0.000 1.055 21 Y CA -1.563 56.566 58.100 0.049 0.000 1.023 21 Y CB 3.583 42.058 38.460 0.025 0.000 1.287 21 Y HN -0.279 8.113 8.280 0.186 0.000 0.447 22 L N 6.038 126.824 121.223 -0.728 0.000 2.305 22 L HA 0.327 4.465 4.340 -0.337 0.000 0.281 22 L C -1.194 175.244 176.870 -0.720 0.000 1.085 22 L CA -0.880 53.637 54.840 -0.538 0.000 0.813 22 L CB 1.815 43.700 42.059 -0.290 0.000 1.157 22 L HN 0.173 7.975 8.230 -0.712 0.000 0.436 23 V N 5.713 125.480 119.914 -0.246 0.000 2.878 23 V HA -0.129 4.066 4.120 0.125 0.000 0.250 23 V C 1.227 177.295 176.094 -0.042 0.000 1.075 23 V CA 2.567 64.859 62.300 -0.013 0.000 1.096 23 V CB 0.105 31.985 31.823 0.095 0.000 0.724 23 V HN 0.590 8.686 8.190 -0.156 0.000 0.467 24 D N 0.803 121.158 120.400 -0.075 0.000 2.234 24 D HA -0.078 4.548 4.640 -0.022 0.000 0.205 24 D C 0.296 176.564 176.300 -0.054 0.000 0.962 24 D CA 2.653 56.625 54.000 -0.046 0.000 0.855 24 D CB -0.179 40.594 40.800 -0.044 0.000 0.951 24 D HN 0.025 8.332 8.370 -0.104 0.000 0.500 25 M N -0.830 118.710 119.600 -0.099 0.000 2.720 25 M HA 0.129 4.578 4.480 -0.052 0.000 0.250 25 M C -1.613 174.594 176.300 -0.155 0.000 1.280 25 M CA -0.801 54.447 55.300 -0.086 0.000 0.579 25 M CB 0.808 33.373 32.600 -0.059 0.000 1.469 25 M HN -0.800 7.372 8.290 -0.151 0.028 0.416 26 S N 2.537 118.151 115.700 -0.143 0.000 3.723 26 S HA -0.310 4.039 4.470 -0.517 -0.190 0.440 26 S C -0.307 174.222 174.600 -0.119 0.000 0.901 26 S CA 0.967 59.074 58.200 -0.155 0.000 1.831 26 S CB -0.546 62.728 63.200 0.124 0.000 1.036 26 S HN 0.114 8.381 8.310 -0.071 0.000 0.614 27 Q N 4.782 124.409 119.800 -0.288 0.000 2.479 27 Q HA 0.047 4.388 4.340 0.002 0.000 0.276 27 Q C -2.141 173.827 176.000 -0.054 0.000 0.989 27 Q CA -0.804 54.945 55.803 -0.090 0.000 0.864 27 Q CB 3.229 31.916 28.738 -0.086 0.000 1.444 27 Q HN -0.472 7.375 8.270 -0.705 0.000 0.388 28 N N 3.758 122.482 118.700 0.040 0.000 2.416 28 N HA -0.129 4.730 4.740 0.197 0.000 0.271 28 N C -1.444 174.092 175.510 0.043 0.000 1.245 28 N CA 0.902 54.004 53.050 0.086 0.000 0.940 28 N CB -0.021 38.488 38.487 0.036 0.000 1.175 28 N HN 0.235 8.629 8.380 0.024 0.000 0.483 29 Y N 7.356 127.637 120.300 -0.031 0.000 2.323 29 Y HA 0.101 4.619 4.550 -0.052 0.000 0.331 29 Y C -1.628 174.287 175.900 0.025 0.000 1.092 29 Y CA 0.112 58.194 58.100 -0.031 0.000 1.150 29 Y CB 2.610 41.038 38.460 -0.053 0.000 1.200 29 Y HN -0.231 8.191 8.280 0.237 0.000 0.472 30 C N 8.152 127.386 119.300 -0.110 0.000 2.356 30 C HA 0.535 5.287 4.460 0.195 -0.175 0.324 30 C C -1.745 173.266 174.990 0.035 0.000 1.167 30 C CA -1.356 57.716 59.018 0.090 0.000 1.420 30 C CB 2.441 30.289 27.740 0.179 0.000 2.036 30 C HN 0.652 8.562 8.230 -0.533 0.000 0.435 31 R N 6.017 126.646 120.500 0.215 0.000 2.296 31 R HA 0.106 4.551 4.340 0.175 0.000 0.323 31 R C -1.007 175.349 176.300 0.093 0.000 1.067 31 R CA -1.052 55.169 56.100 0.201 0.000 0.946 31 R CB -0.450 30.014 30.300 0.273 0.000 0.991 31 R HN 0.065 8.509 8.270 0.291 0.000 0.448 32 C N 5.585 124.915 119.300 0.050 0.000 2.553 32 C HA -0.083 4.454 4.460 -0.035 -0.097 0.345 32 C C -0.445 174.578 174.990 0.055 0.000 1.369 32 C CA 0.063 59.083 59.018 0.003 0.000 2.447 32 C CB 1.896 29.616 27.740 -0.033 0.000 2.358 32 C HN 0.576 8.834 8.230 0.045 0.000 0.676 33 E N 1.339 121.578 120.200 0.064 0.000 2.316 33 E HA 0.014 4.444 4.350 0.133 0.000 0.275 33 E C -0.775 175.961 176.600 0.225 0.000 1.029 33 E CA -0.374 56.128 56.400 0.171 0.000 0.871 33 E CB 0.776 30.635 29.700 0.265 0.000 1.022 33 E HN -0.055 8.284 8.360 -0.035 0.000 0.418 34 V N 6.734 126.751 119.914 0.171 0.000 2.409 34 V HA -0.213 3.994 4.120 0.145 0.000 0.270 34 V C 0.624 176.834 176.094 0.192 0.000 1.019 34 V CA 1.228 63.622 62.300 0.156 0.000 1.066 34 V CB -2.119 29.771 31.823 0.112 0.000 1.021 34 V HN 0.451 8.726 8.190 0.141 0.000 0.476 35 G N 5.964 114.890 108.800 0.211 0.000 2.977 35 G HA2 -0.197 3.853 3.960 0.150 0.000 0.211 35 G HA3 -0.197 3.912 3.960 0.249 0.000 0.211 35 G C -1.622 173.377 174.900 0.164 0.000 0.994 35 G CA -0.013 45.207 45.100 0.200 0.000 0.795 35 G HN -0.014 8.397 8.290 0.201 0.000 0.518 36 Y N -0.658 119.719 120.300 0.128 0.000 2.299 36 Y HA -0.118 4.483 4.550 0.085 0.000 0.335 36 Y C -0.451 175.421 175.900 -0.046 0.000 1.287 36 Y CA 1.928 60.051 58.100 0.039 0.000 1.424 36 Y CB 0.976 39.425 38.460 -0.018 0.000 1.326 36 Y HN -0.648 7.888 8.280 0.427 0.000 0.567 37 T N 3.454 117.978 114.554 -0.051 0.000 3.242 37 T HA 0.114 4.420 4.350 -0.074 0.000 0.253 37 T C -1.451 173.205 174.700 -0.075 0.000 0.946 37 T CA -0.802 61.243 62.100 -0.092 0.000 0.944 37 T CB 0.367 69.196 68.868 -0.066 0.000 1.122 37 T HN -0.194 7.929 8.240 -0.196 0.000 0.546 38 G N 0.365 109.133 108.800 -0.054 0.000 2.673 38 G HA2 0.152 4.192 3.960 0.133 0.000 0.292 38 G HA3 0.152 4.236 3.960 0.207 0.000 0.292 38 G C -1.444 173.482 174.900 0.043 0.000 1.450 38 G CA -0.045 45.104 45.100 0.083 0.000 0.837 38 G HN -0.606 7.606 8.290 -0.007 0.074 0.505 39 V N 0.254 120.203 119.914 0.058 0.000 3.490 39 V HA 0.077 4.213 4.120 0.028 0.000 0.315 39 V C -0.715 175.387 176.094 0.013 0.000 1.284 39 V CA -0.048 62.277 62.300 0.041 0.000 1.233 39 V CB 0.129 31.989 31.823 0.062 0.000 1.101 39 V HN 0.297 8.539 8.190 0.087 0.000 0.425 40 R N -0.216 120.225 120.500 -0.098 0.000 2.569 40 R HA 0.072 4.072 4.340 -0.567 0.000 0.422 40 R C -1.069 175.019 176.300 -0.352 0.000 0.980 40 R CA -1.037 54.820 56.100 -0.405 0.000 1.164 40 R CB -0.771 29.248 30.300 -0.469 0.000 1.520 40 R HN -0.111 8.013 8.270 -0.049 0.116 0.567 41 C N -0.522 118.603 119.300 -0.291 0.000 2.272 41 C HA -0.349 3.540 4.460 -0.952 0.000 0.207 41 C C -0.820 173.910 174.990 -0.433 0.000 1.209 41 C CA 0.706 59.348 59.018 -0.627 0.000 2.807 41 C CB -0.905 26.539 27.740 -0.494 0.000 1.686 41 C HN -0.006 8.109 8.230 -0.192 0.000 0.301 42 E N 1.093 121.167 120.200 -0.209 0.000 2.614 42 E HA -0.070 4.464 4.350 0.307 0.000 0.201 42 E C -1.303 175.583 176.600 0.477 0.000 0.889 42 E CA 0.462 56.984 56.400 0.204 0.000 1.564 42 E CB 2.014 31.828 29.700 0.191 0.000 1.623 42 E HN 0.231 8.513 8.360 -0.130 0.000 0.898 43 H N -2.876 116.472 119.070 0.462 0.000 2.646 43 H HA 0.273 4.987 4.556 0.263 0.000 0.328 43 H C -1.806 173.641 175.328 0.198 0.000 0.998 43 H CA -2.425 53.817 56.048 0.323 0.000 1.225 43 H CB 0.141 30.007 29.762 0.173 0.000 1.457 43 H HN -0.493 7.952 8.280 0.276 0.000 0.505 44 F N 6.256 126.003 119.950 -0.339 0.000 2.462 44 F HA 0.019 3.771 4.527 -1.292 0.000 0.360 44 F C -0.445 175.178 175.800 -0.296 0.000 1.134 44 F CA -1.915 55.634 58.000 -0.752 0.000 1.148 44 F CB 0.637 39.212 39.000 -0.709 0.000 1.147 44 F HN 0.506 8.888 8.300 0.138 0.000 0.550 45 F N 8.467 128.040 119.950 -0.628 0.000 2.293 45 F HA -0.198 4.201 4.527 -0.214 0.000 0.300 45 F C -1.117 174.336 175.800 -0.578 0.000 1.086 45 F CA 0.940 58.690 58.000 -0.418 0.000 1.375 45 F CB 0.412 39.233 39.000 -0.299 0.000 1.045 45 F HN 0.226 8.314 8.300 -0.355 0.000 0.516 46 L N 0.000 120.011 121.223 -2.019 0.000 2.949 46 L HA 0.000 3.346 4.340 -1.657 0.000 0.249 46 L CA 0.000 53.805 54.840 -1.725 0.000 0.813 46 L CB 0.000 41.042 42.059 -1.695 0.000 0.961 46 L HN 0.000 6.873 8.230 -2.219 0.025 0.502