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 2ra2_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGPNYVXHTN DGRSIVTDGK PQTDNDTGXI SYKDANGNKQ QINRTDVKEX DATA SEQUENCE VALEN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.230 58.200 0.051 0.000 1.107 2 S CB 0.000 63.239 63.200 0.065 0.000 0.593 3 G N 1.869 110.714 108.800 0.075 0.000 2.307 3 G HA2 0.276 4.236 3.960 0.000 0.000 0.077 3 G HA3 0.276 4.236 3.960 0.000 0.000 0.077 3 G C -2.744 172.197 174.900 0.069 0.000 0.867 3 G CA 0.288 45.426 45.100 0.063 0.000 1.246 3 G HN 0.773 nan 8.290 nan 0.000 0.489 4 P HA 0.325 nan 4.420 nan 0.000 0.271 4 P C -0.828 176.509 177.300 0.062 0.000 1.218 4 P CA -0.103 63.003 63.100 0.009 0.000 0.780 4 P CB 0.829 32.486 31.700 -0.072 0.000 0.901 5 N N 1.041 119.746 118.700 0.009 0.000 2.463 5 N HA 0.292 5.032 4.740 0.000 0.000 0.270 5 N C -0.338 175.168 175.510 -0.007 0.000 1.205 5 N CA 0.093 53.200 53.050 0.095 0.000 0.974 5 N CB 0.363 38.884 38.487 0.056 0.000 1.197 5 N HN 0.419 nan 8.380 nan 0.000 0.504 6 Y N -1.006 119.294 120.300 0.000 0.000 2.633 6 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 6 Y C 0.315 176.199 175.900 -0.026 0.000 1.045 6 Y CA -0.755 57.338 58.100 -0.012 0.000 1.098 6 Y CB 1.292 39.742 38.460 -0.017 0.000 1.296 6 Y HN 0.078 nan 8.280 nan 0.000 0.494 10 T N 0.973 115.634 114.554 0.177 0.000 2.847 10 T HA 0.260 4.610 4.350 0.000 0.000 0.279 10 T C 1.205 176.024 174.700 0.199 0.000 0.984 10 T CA -0.415 61.763 62.100 0.130 0.000 0.988 10 T CB 1.195 70.085 68.868 0.036 0.000 1.040 10 T HN 0.635 nan 8.240 nan 0.000 0.528 11 N N 0.288 119.047 118.700 0.098 0.000 2.331 11 N HA -0.039 4.701 4.740 0.000 0.000 0.180 11 N C 0.450 176.004 175.510 0.074 0.000 1.019 11 N CA 0.900 53.995 53.050 0.075 0.000 0.881 11 N CB -0.101 38.408 38.487 0.036 0.000 0.972 11 N HN 0.822 nan 8.380 nan 0.000 0.435 12 D N -0.014 120.420 120.400 0.057 0.000 2.504 12 D HA 0.133 4.773 4.640 0.000 0.000 0.243 12 D C 0.536 176.857 176.300 0.035 0.000 1.203 12 D CA -0.327 53.696 54.000 0.039 0.000 0.847 12 D CB -0.468 40.346 40.800 0.023 0.000 0.973 12 D HN 0.090 nan 8.370 nan 0.000 0.490 13 G N 0.676 109.520 108.800 0.074 0.000 2.370 13 G HA2 -0.337 3.623 3.960 0.000 0.000 0.293 13 G HA3 -0.337 3.623 3.960 0.000 0.000 0.293 13 G C -0.078 174.775 174.900 -0.079 0.000 0.992 13 G CA 0.012 45.139 45.100 0.045 0.000 1.247 13 G HN 0.545 nan 8.290 nan 0.000 0.505 14 R N -0.669 119.733 120.500 -0.162 0.000 2.771 14 R HA 0.699 5.039 4.340 0.000 0.000 0.274 14 R C -0.314 175.804 176.300 -0.303 0.000 0.987 14 R CA -0.131 55.863 56.100 -0.177 0.000 0.908 14 R CB 1.778 32.030 30.300 -0.080 0.000 1.213 14 R HN 0.618 nan 8.270 nan 0.000 0.468 15 S N 2.676 118.244 115.700 -0.220 0.000 2.605 15 S HA 0.575 5.046 4.470 0.000 0.000 0.308 15 S C -0.425 174.111 174.600 -0.106 0.000 1.113 15 S CA -0.768 57.316 58.200 -0.193 0.000 1.049 15 S CB 0.913 64.008 63.200 -0.174 0.000 1.001 15 S HN 0.464 nan 8.310 nan 0.000 0.480 16 I N 3.082 123.592 120.570 -0.100 0.000 2.418 16 I HA 0.368 4.538 4.170 0.000 0.000 0.287 16 I C -0.706 175.366 176.117 -0.074 0.000 1.008 16 I CA -1.154 60.092 61.300 -0.090 0.000 1.104 16 I CB 2.084 39.984 38.000 -0.167 0.000 1.264 16 I HN 0.403 nan 8.210 nan 0.000 0.438 17 V N 4.911 124.814 119.914 -0.019 0.000 2.498 17 V HA 0.332 4.452 4.120 0.000 0.000 0.279 17 V C 0.604 176.728 176.094 0.050 0.000 1.048 17 V CA -0.241 62.068 62.300 0.015 0.000 0.967 17 V CB 1.431 33.268 31.823 0.024 0.000 0.988 17 V HN 0.875 nan 8.190 nan 0.000 0.473 18 T N 0.367 114.966 114.554 0.074 0.000 2.918 18 T HA 0.490 4.840 4.350 0.000 0.000 0.286 18 T C -0.634 174.153 174.700 0.144 0.000 1.026 18 T CA -0.818 61.366 62.100 0.140 0.000 1.031 18 T CB 1.741 70.679 68.868 0.117 0.000 1.046 18 T HN 0.606 nan 8.240 nan 0.000 0.479 19 D N 0.607 121.095 120.400 0.146 0.000 2.428 19 D HA 0.536 5.176 4.640 0.000 0.000 0.221 19 D C 0.731 177.100 176.300 0.115 0.000 1.123 19 D CA 1.050 55.115 54.000 0.109 0.000 0.869 19 D CB -0.366 40.482 40.800 0.081 0.000 1.032 19 D HN 1.180 nan 8.370 nan 0.000 0.506 20 G N 2.924 111.807 108.800 0.138 0.000 2.712 20 G HA2 -0.169 3.791 3.960 0.000 0.000 0.683 20 G HA3 -0.169 3.791 3.960 0.000 0.000 0.683 20 G C -0.646 174.353 174.900 0.164 0.000 1.320 20 G CA -0.694 44.490 45.100 0.141 0.000 0.847 20 G HN 0.646 nan 8.290 nan 0.000 0.553 21 K N 0.874 121.329 120.400 0.093 0.000 2.276 21 K HA 0.507 4.827 4.320 0.000 0.000 0.283 21 K C -1.847 174.653 176.600 -0.167 0.000 1.044 21 K CA -1.220 54.954 56.287 -0.189 0.000 0.944 21 K CB 0.509 32.889 32.500 -0.200 0.000 1.012 21 K HN 0.291 nan 8.250 nan 0.000 0.472 22 P HA 0.012 nan 4.420 nan 0.000 0.273 22 P C -1.477 175.769 177.300 -0.091 0.000 1.250 22 P CA -0.172 62.877 63.100 -0.084 0.000 0.793 22 P CB 0.595 32.236 31.700 -0.098 0.000 1.011 23 Q N -1.960 117.825 119.800 -0.025 0.000 2.522 23 Q HA 0.421 4.761 4.340 0.000 0.000 0.285 23 Q C -1.452 174.545 176.000 -0.005 0.000 0.982 23 Q CA -0.925 54.861 55.803 -0.028 0.000 0.805 23 Q CB 0.527 29.250 28.738 -0.025 0.000 1.457 23 Q HN 0.152 nan 8.270 nan 0.000 0.394 24 T N 2.165 116.714 114.554 -0.009 0.000 2.853 24 T HA 0.018 4.368 4.350 0.000 0.000 0.298 24 T C -0.290 174.410 174.700 0.001 0.000 0.978 24 T CA 0.096 62.195 62.100 -0.001 0.000 1.152 24 T CB 0.284 69.150 68.868 -0.004 0.000 0.914 24 T HN 0.482 nan 8.240 nan 0.000 0.539 25 D N 2.844 123.247 120.400 0.005 0.000 2.425 25 D HA -0.009 4.631 4.640 0.000 0.000 0.247 25 D C 0.856 177.156 176.300 -0.001 0.000 1.147 25 D CA -0.335 53.665 54.000 0.001 0.000 0.879 25 D CB 0.642 41.442 40.800 0.000 0.000 1.179 25 D HN 0.323 nan 8.370 nan 0.000 0.456 26 N N 3.218 121.916 118.700 -0.003 0.000 2.289 26 N HA -0.128 4.612 4.740 0.000 0.000 0.184 26 N C 0.745 176.253 175.510 -0.003 0.000 1.016 26 N CA 0.862 53.910 53.050 -0.003 0.000 0.872 26 N CB 0.165 38.650 38.487 -0.004 0.000 0.973 26 N HN 0.561 nan 8.380 nan 0.000 0.433 27 D N -0.893 119.505 120.400 -0.004 0.000 2.262 27 D HA -0.003 4.637 4.640 0.000 0.000 0.212 27 D C 1.771 178.070 176.300 -0.003 0.000 0.964 27 D CA 1.234 55.232 54.000 -0.004 0.000 0.875 27 D CB 0.024 40.821 40.800 -0.005 0.000 0.996 27 D HN 0.390 nan 8.370 nan 0.000 0.497 28 T N -2.306 112.247 114.554 -0.002 0.000 3.015 28 T HA 0.418 4.768 4.350 0.000 0.000 0.250 28 T C 1.172 175.873 174.700 0.002 0.000 1.057 28 T CA 0.573 62.673 62.100 0.000 0.000 1.066 28 T CB 1.077 69.945 68.868 0.000 0.000 0.959 28 T HN 0.284 nan 8.240 nan 0.000 0.488 32 S N 6.607 122.364 115.700 0.095 0.000 2.525 32 S HA 0.944 5.414 4.470 0.000 0.000 0.290 32 S C -0.902 173.791 174.600 0.155 0.000 1.152 32 S CA -0.399 57.845 58.200 0.074 0.000 1.072 32 S CB 2.247 65.449 63.200 0.003 0.000 1.027 32 S HN 0.653 nan 8.310 nan 0.000 0.500 33 Y N -0.977 119.312 120.300 -0.019 0.000 2.656 33 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 33 Y C -1.253 174.643 175.900 -0.006 0.000 1.179 33 Y CA -1.280 56.810 58.100 -0.017 0.000 1.050 33 Y CB 1.072 39.521 38.460 -0.018 0.000 1.308 33 Y HN 0.679 nan 8.280 nan 0.000 0.456 34 K N 2.743 123.194 120.400 0.084 0.000 2.235 34 K HA 0.213 4.533 4.320 0.000 0.000 0.266 34 K C -0.920 175.771 176.600 0.151 0.000 0.980 34 K CA -0.805 55.483 56.287 0.001 0.000 0.849 34 K CB 0.906 33.422 32.500 0.025 0.000 1.098 34 K HN 0.875 nan 8.250 nan 0.000 0.445 35 D N 2.402 122.849 120.400 0.078 0.000 2.377 35 D HA 0.023 4.663 4.640 0.000 0.000 0.245 35 D C 0.724 177.087 176.300 0.105 0.000 1.196 35 D CA -0.279 53.827 54.000 0.177 0.000 0.962 35 D CB 1.119 41.997 40.800 0.129 0.000 1.127 35 D HN 0.469 nan 8.370 nan 0.000 0.471 36 A N 1.033 123.911 122.820 0.096 0.000 2.131 36 A HA -0.206 4.114 4.320 0.000 0.000 0.220 36 A C 1.468 179.077 177.584 0.042 0.000 1.158 36 A CA 0.969 53.043 52.037 0.062 0.000 0.665 36 A CB -0.599 18.431 19.000 0.050 0.000 0.795 36 A HN 0.610 nan 8.150 nan 0.000 0.460 37 N N -0.990 117.733 118.700 0.037 0.000 2.322 37 N HA 0.156 4.896 4.740 0.000 0.000 0.194 37 N C 1.203 176.721 175.510 0.013 0.000 1.126 37 N CA 0.976 54.039 53.050 0.021 0.000 0.845 37 N CB 0.536 39.033 38.487 0.017 0.000 0.976 37 N HN 0.626 nan 8.380 nan 0.000 0.475 38 G N 1.352 110.161 108.800 0.016 0.000 2.225 38 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 38 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 38 G C 0.013 174.904 174.900 -0.015 0.000 0.988 38 G CA 0.252 45.355 45.100 0.005 0.000 0.625 38 G HN 0.588 nan 8.290 nan 0.000 0.527 39 N N 0.456 119.139 118.700 -0.029 0.000 2.518 39 N HA 0.535 5.275 4.740 0.000 0.000 0.283 39 N C -0.146 175.294 175.510 -0.117 0.000 1.119 39 N CA -0.486 52.528 53.050 -0.059 0.000 0.983 39 N CB 0.875 39.330 38.487 -0.054 0.000 1.139 39 N HN 0.383 nan 8.380 nan 0.000 0.465 40 K N 1.410 121.735 120.400 -0.125 0.000 2.298 40 K HA 0.164 4.484 4.320 0.000 0.000 0.280 40 K C -0.227 176.211 176.600 -0.270 0.000 1.032 40 K CA -0.343 55.832 56.287 -0.187 0.000 0.958 40 K CB 0.472 32.901 32.500 -0.119 0.000 0.978 40 K HN 0.567 nan 8.250 nan 0.000 0.472 41 Q N 1.869 121.377 119.800 -0.487 0.000 2.495 41 Q HA 0.339 4.679 4.340 0.000 0.000 0.287 41 Q C -1.011 174.738 176.000 -0.418 0.000 1.078 41 Q CA -0.816 54.679 55.803 -0.514 0.000 0.793 41 Q CB 2.532 30.791 28.738 -0.799 0.000 1.459 41 Q HN 0.525 nan 8.270 nan 0.000 0.422 42 Q N 0.823 120.526 119.800 -0.162 0.000 2.305 42 Q HA 0.721 5.061 4.340 0.000 0.000 0.271 42 Q C -1.006 175.053 176.000 0.099 0.000 1.046 42 Q CA -0.485 55.318 55.803 -0.000 0.000 0.798 42 Q CB 3.184 31.916 28.738 -0.011 0.000 1.286 42 Q HN 0.595 nan 8.270 nan 0.000 0.435 43 I N 1.238 121.909 120.570 0.169 0.000 2.769 43 I HA 0.380 4.550 4.170 0.000 0.000 0.298 43 I C -1.104 175.061 176.117 0.080 0.000 1.128 43 I CA -0.849 60.534 61.300 0.137 0.000 1.031 43 I CB 2.041 40.149 38.000 0.180 0.000 1.235 43 I HN 0.597 nan 8.210 nan 0.000 0.423 44 N N 5.481 124.212 118.700 0.052 0.000 2.497 44 N HA 0.081 4.821 4.740 0.000 0.000 0.268 44 N C 0.865 176.390 175.510 0.026 0.000 1.171 44 N CA 0.390 53.459 53.050 0.033 0.000 0.948 44 N CB 1.240 39.741 38.487 0.025 0.000 1.069 44 N HN 0.705 nan 8.380 nan 0.000 0.460 45 R N 2.196 122.707 120.500 0.018 0.000 2.105 45 R HA -0.124 4.216 4.340 0.000 0.000 0.239 45 R C 1.135 177.439 176.300 0.007 0.000 1.135 45 R CA 1.787 57.892 56.100 0.009 0.000 0.967 45 R CB -0.157 30.145 30.300 0.004 0.000 0.861 45 R HN 0.595 nan 8.270 nan 0.000 0.442 46 T N 0.248 114.807 114.554 0.009 0.000 2.849 46 T HA -0.163 4.187 4.350 0.000 0.000 0.270 46 T C 1.053 175.760 174.700 0.011 0.000 1.066 46 T CA 1.740 63.845 62.100 0.008 0.000 1.130 46 T CB -0.247 68.626 68.868 0.008 0.000 0.864 46 T HN 0.352 nan 8.240 nan 0.000 0.481 47 D N 0.592 121.001 120.400 0.015 0.000 2.339 47 D HA 0.029 4.669 4.640 0.000 0.000 0.217 47 D C -0.165 176.147 176.300 0.021 0.000 1.050 47 D CA 0.022 54.034 54.000 0.020 0.000 0.856 47 D CB 0.174 40.988 40.800 0.024 0.000 0.922 47 D HN 0.115 nan 8.370 nan 0.000 0.518 48 V N 1.683 121.604 119.914 0.012 0.000 2.333 48 V HA 0.193 4.313 4.120 0.000 0.000 0.274 48 V C 1.317 177.417 176.094 0.009 0.000 1.028 48 V CA -0.505 61.800 62.300 0.008 0.000 0.851 48 V CB 1.533 33.349 31.823 -0.012 0.000 1.000 48 V HN -0.024 nan 8.190 nan 0.000 0.456 49 K N 3.906 124.318 120.400 0.019 0.000 2.067 49 K HA 0.076 4.396 4.320 0.000 0.000 0.203 49 K C 0.598 177.184 176.600 -0.023 0.000 1.048 49 K CA 1.058 57.336 56.287 -0.015 0.000 0.954 49 K CB 0.470 32.936 32.500 -0.058 0.000 0.737 49 K HN 0.919 nan 8.250 nan 0.000 0.444 53 A N 6.592 129.224 122.820 -0.313 0.000 2.363 53 A HA 0.763 5.083 4.320 0.000 0.000 0.270 53 A C -0.380 176.963 177.584 -0.401 0.000 1.121 53 A CA -0.315 51.233 52.037 -0.814 0.000 0.800 53 A CB 0.388 18.956 19.000 -0.720 0.000 1.052 53 A HN 1.040 nan 8.150 nan 0.000 0.493 54 L N 3.512 124.509 121.223 -0.377 0.000 2.288 54 L HA 0.352 4.692 4.340 0.000 0.000 0.283 54 L C 0.625 177.400 176.870 -0.158 0.000 1.072 54 L CA -0.101 54.626 54.840 -0.188 0.000 0.862 54 L CB -0.241 41.743 42.059 -0.125 0.000 1.245 54 L HN 1.036 nan 8.230 nan 0.000 0.432 55 E N 1.456 121.582 120.200 -0.124 0.000 2.359 55 E HA 0.287 4.637 4.350 0.000 0.000 0.223 55 E C -0.783 175.782 176.600 -0.058 0.000 0.877 55 E CA -1.025 55.322 56.400 -0.088 0.000 0.887 55 E CB 0.631 30.274 29.700 -0.095 0.000 1.890 55 E HN 0.251 nan 8.360 nan 0.000 0.419 56 N N 0.000 118.674 118.700 -0.044 0.000 1.763 56 N HA 0.000 4.740 4.740 0.000 0.000 0.220 56 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 56 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 56 N HN 0.000 nan 8.380 nan 0.000 0.667