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 4mon_1_C DATA FIRST_RESID 2 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.263 176.300 -0.061 0.000 0.893 2 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 2 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 3 E N 1.741 121.887 120.200 -0.090 0.000 2.221 3 E HA 0.393 4.743 4.350 -0.000 0.000 0.242 3 E C -0.263 176.217 176.600 -0.200 0.000 1.218 3 E CA -1.151 55.163 56.400 -0.143 0.000 0.912 3 E CB 1.013 30.611 29.700 -0.169 0.000 1.771 3 E HN 0.195 nan 8.360 nan 0.000 0.490 4 I N 2.352 122.724 120.570 -0.330 0.000 2.769 4 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 4 I C 1.562 177.478 176.117 -0.335 0.000 1.173 4 I CA 0.564 61.626 61.300 -0.397 0.000 1.389 4 I CB -0.075 37.532 38.000 -0.655 0.000 1.404 4 I HN 0.501 nan 8.210 nan 0.000 0.544 5 K N 4.789 125.068 120.400 -0.202 0.000 2.031 5 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 5 K C 0.862 177.415 176.600 -0.078 0.000 1.049 5 K CA 1.052 57.276 56.287 -0.105 0.000 0.939 5 K CB 0.221 32.677 32.500 -0.073 0.000 0.717 5 K HN 0.917 nan 8.250 nan 0.000 0.438 6 G N -2.294 106.399 108.800 -0.178 0.000 2.342 6 G HA2 0.302 4.262 3.960 -0.000 0.000 0.297 6 G HA3 0.302 4.262 3.960 -0.000 0.000 0.297 6 G C -1.775 172.915 174.900 -0.351 0.000 1.313 6 G CA -0.875 44.104 45.100 -0.201 0.000 0.830 6 G HN 0.016 nan 8.290 nan 0.000 0.506 7 Y N -0.332 120.030 120.300 0.103 0.000 2.679 7 Y HA 0.826 5.376 4.550 -0.000 0.000 0.331 7 Y C 0.489 176.390 175.900 0.002 0.000 1.183 7 Y CA -0.869 57.228 58.100 -0.005 0.000 1.290 7 Y CB 1.712 40.142 38.460 -0.049 0.000 1.489 7 Y HN 0.543 nan 8.280 nan 0.000 0.583 8 E N 0.244 120.471 120.200 0.045 0.000 2.428 8 E HA 0.252 4.602 4.350 -0.000 0.000 0.307 8 E C -2.179 174.373 176.600 -0.079 0.000 0.902 8 E CA -0.358 56.089 56.400 0.078 0.000 0.799 8 E CB 0.755 30.490 29.700 0.058 0.000 1.351 8 E HN 0.511 nan 8.360 nan 0.000 0.392 9 Y N 1.323 121.674 120.300 0.085 0.000 2.376 9 Y HA 0.358 4.908 4.550 -0.000 0.000 0.325 9 Y C 0.427 176.357 175.900 0.050 0.000 1.199 9 Y CA -0.435 57.702 58.100 0.061 0.000 1.206 9 Y CB 1.438 39.928 38.460 0.050 0.000 1.229 9 Y HN 0.329 nan 8.280 nan 0.000 0.480 10 Q N 2.994 122.901 119.800 0.177 0.000 2.616 10 Q HA 0.338 4.678 4.340 -0.000 0.000 0.250 10 Q C -1.298 174.781 176.000 0.131 0.000 0.991 10 Q CA -0.486 55.382 55.803 0.109 0.000 0.707 10 Q CB 1.448 30.229 28.738 0.073 0.000 1.247 10 Q HN 0.427 nan 8.270 nan 0.000 0.491 11 L N 1.092 122.376 121.223 0.101 0.000 2.439 11 L HA 0.430 4.770 4.340 -0.000 0.000 0.259 11 L C -0.391 176.496 176.870 0.029 0.000 1.129 11 L CA -0.378 54.531 54.840 0.116 0.000 0.803 11 L CB 0.248 42.361 42.059 0.089 0.000 1.161 11 L HN 0.521 nan 8.230 nan 0.000 0.462 12 Y N 0.265 120.579 120.300 0.023 0.000 2.363 12 Y HA 0.417 4.967 4.550 -0.000 0.000 0.325 12 Y C -0.215 175.711 175.900 0.043 0.000 0.984 12 Y CA -0.579 57.525 58.100 0.006 0.000 1.248 12 Y CB 1.815 40.294 38.460 0.031 0.000 1.116 12 Y HN 0.118 nan 8.280 nan 0.000 0.470 13 V N 4.325 124.294 119.914 0.092 0.000 2.459 13 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 13 V C -0.828 175.381 176.094 0.191 0.000 1.029 13 V CA -1.274 61.123 62.300 0.162 0.000 0.874 13 V CB 1.193 33.099 31.823 0.139 0.000 0.985 13 V HN 0.475 nan 8.190 nan 0.000 0.438 14 Y N 2.941 123.342 120.300 0.169 0.000 2.365 14 Y HA 0.619 5.169 4.550 -0.000 0.000 0.340 14 Y C 0.512 176.540 175.900 0.214 0.000 1.016 14 Y CA -0.018 58.186 58.100 0.174 0.000 1.196 14 Y CB 1.396 39.924 38.460 0.113 0.000 1.167 14 Y HN 0.776 nan 8.280 nan 0.000 0.509 15 A N 2.215 125.262 122.820 0.378 0.000 2.375 15 A HA 0.556 4.876 4.320 -0.000 0.000 0.295 15 A C 0.212 177.989 177.584 0.321 0.000 1.066 15 A CA -0.572 51.660 52.037 0.325 0.000 0.722 15 A CB 0.668 19.858 19.000 0.318 0.000 1.206 15 A HN 0.778 nan 8.150 nan 0.000 0.435 16 S N 1.667 117.497 115.700 0.217 0.000 3.614 16 S HA -0.190 4.280 4.470 -0.000 0.000 0.360 16 S C 0.267 174.982 174.600 0.192 0.000 1.023 16 S CA 1.582 59.887 58.200 0.175 0.000 1.114 16 S CB -1.427 61.860 63.200 0.145 0.000 0.907 16 S HN 1.332 nan 8.310 nan 0.000 0.470 17 D N -1.542 118.995 120.400 0.227 0.000 3.090 17 D HA -0.155 4.485 4.640 -0.000 0.000 0.215 17 D C -0.158 176.272 176.300 0.217 0.000 1.140 17 D CA 2.084 56.225 54.000 0.236 0.000 0.937 17 D CB -0.373 40.516 40.800 0.149 0.000 1.108 17 D HN 0.675 nan 8.370 nan 0.000 0.420 18 K N -0.107 120.389 120.400 0.160 0.000 2.395 18 K HA 0.636 4.956 4.320 -0.000 0.000 0.247 18 K C -0.861 175.487 176.600 -0.420 0.000 0.973 18 K CA -0.804 55.422 56.287 -0.102 0.000 0.828 18 K CB 1.935 34.362 32.500 -0.121 0.000 1.272 18 K HN -0.009 nan 8.250 nan 0.000 0.439 19 L N 3.037 123.792 121.223 -0.780 0.000 2.289 19 L HA 0.553 4.892 4.340 -0.000 0.000 0.285 19 L C -1.450 174.961 176.870 -0.765 0.000 1.049 19 L CA -0.269 54.036 54.840 -0.892 0.000 0.804 19 L CB 0.207 41.710 42.059 -0.928 0.000 1.195 19 L HN 0.560 nan 8.230 nan 0.000 0.428 20 F N 3.876 123.594 119.950 -0.386 0.000 2.577 20 F HA 0.545 5.072 4.527 -0.000 0.000 0.318 20 F C 0.341 175.802 175.800 -0.566 0.000 1.065 20 F CA -0.930 56.776 58.000 -0.490 0.000 0.929 20 F CB 1.347 39.856 39.000 -0.818 0.000 1.237 20 F HN 0.275 nan 8.300 nan 0.000 0.468 21 R N 1.949 122.214 120.500 -0.392 0.000 2.280 21 R HA 0.657 4.997 4.340 -0.000 0.000 0.326 21 R C -0.809 175.270 176.300 -0.368 0.000 1.080 21 R CA -0.465 55.350 56.100 -0.476 0.000 1.002 21 R CB 0.945 30.970 30.300 -0.459 0.000 1.136 21 R HN 0.725 nan 8.270 nan 0.000 0.509 22 A N 2.478 125.096 122.820 -0.336 0.000 2.312 22 A HA 0.501 4.821 4.320 -0.000 0.000 0.328 22 A C -0.761 176.798 177.584 -0.041 0.000 1.158 22 A CA -0.616 51.309 52.037 -0.186 0.000 0.821 22 A CB 0.996 19.925 19.000 -0.118 0.000 1.170 22 A HN 0.456 nan 8.150 nan 0.000 0.490 23 D N 1.371 121.786 120.400 0.026 0.000 2.481 23 D HA 0.484 5.123 4.640 -0.000 0.000 0.246 23 D C -0.577 175.786 176.300 0.105 0.000 1.109 23 D CA -0.007 54.031 54.000 0.063 0.000 0.845 23 D CB 1.065 41.893 40.800 0.046 0.000 1.160 23 D HN 0.283 nan 8.370 nan 0.000 0.534 24 I N 1.444 122.105 120.570 0.153 0.000 2.359 24 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 24 I C 0.652 176.912 176.117 0.238 0.000 0.987 24 I CA -0.662 60.732 61.300 0.158 0.000 1.225 24 I CB 1.234 39.292 38.000 0.097 0.000 1.366 24 I HN 0.232 nan 8.210 nan 0.000 0.466 25 S N 5.875 121.681 115.700 0.175 0.000 2.554 25 S HA 0.398 4.868 4.470 -0.000 0.000 0.278 25 S C -0.440 174.282 174.600 0.204 0.000 1.242 25 S CA -0.401 57.908 58.200 0.182 0.000 1.051 25 S CB 1.384 64.650 63.200 0.111 0.000 0.986 25 S HN 0.695 nan 8.310 nan 0.000 0.502 26 E N 2.713 123.068 120.200 0.259 0.000 2.265 26 E HA 0.177 4.527 4.350 -0.000 0.000 0.262 26 E C -1.789 174.925 176.600 0.190 0.000 0.889 26 E CA -0.581 55.978 56.400 0.265 0.000 0.789 26 E CB 1.298 31.290 29.700 0.487 0.000 1.221 26 E HN 0.771 nan 8.360 nan 0.000 0.414 27 D N 2.942 123.413 120.400 0.118 0.000 2.390 27 D HA -0.020 4.620 4.640 -0.000 0.000 0.249 27 D C 0.604 176.951 176.300 0.078 0.000 1.144 27 D CA 0.163 54.210 54.000 0.078 0.000 0.880 27 D CB 0.618 41.447 40.800 0.049 0.000 1.182 27 D HN 0.437 nan 8.370 nan 0.000 0.451 28 Y N 4.427 124.699 120.300 -0.047 0.000 2.060 28 Y HA -0.170 4.380 4.550 -0.000 0.000 0.276 28 Y C 2.097 178.002 175.900 0.007 0.000 1.127 28 Y CA 1.836 59.904 58.100 -0.054 0.000 1.104 28 Y CB -0.330 38.047 38.460 -0.138 0.000 0.983 28 Y HN 0.422 nan 8.280 nan 0.000 0.483 29 K N -0.360 120.063 120.400 0.038 0.000 2.032 29 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 29 K C 2.176 178.724 176.600 -0.087 0.000 1.054 29 K CA 2.730 59.004 56.287 -0.021 0.000 0.941 29 K CB -1.001 31.535 32.500 0.061 0.000 0.720 29 K HN 0.590 nan 8.250 nan 0.000 0.449 30 T N -2.933 111.595 114.554 -0.043 0.000 3.065 30 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 30 T C 0.801 175.477 174.700 -0.040 0.000 1.099 30 T CA 0.407 62.486 62.100 -0.036 0.000 1.063 30 T CB -0.054 68.809 68.868 -0.008 0.000 0.948 30 T HN 0.389 nan 8.240 nan 0.000 0.506 31 R N 0.427 120.899 120.500 -0.047 0.000 3.758 31 R HA -0.116 4.223 4.340 -0.000 0.000 0.299 31 R C 0.351 176.657 176.300 0.010 0.000 1.182 31 R CA 0.418 56.508 56.100 -0.016 0.000 0.809 31 R CB -1.825 28.452 30.300 -0.038 0.000 1.249 31 R HN 0.646 nan 8.270 nan 0.000 0.497 32 G N 1.433 110.242 108.800 0.015 0.000 2.439 32 G HA2 0.275 4.235 3.960 -0.000 0.000 0.298 32 G HA3 0.275 4.235 3.960 -0.000 0.000 0.298 32 G C -0.149 174.773 174.900 0.037 0.000 1.044 32 G CA -0.410 44.700 45.100 0.017 0.000 1.168 32 G HN 0.195 nan 8.290 nan 0.000 0.433 33 R N 1.842 122.359 120.500 0.028 0.000 2.346 33 R HA 0.460 4.799 4.340 -0.000 0.000 0.311 33 R C -0.034 176.282 176.300 0.028 0.000 0.983 33 R CA -0.628 55.495 56.100 0.039 0.000 0.880 33 R CB 1.596 31.900 30.300 0.006 0.000 1.100 33 R HN 0.682 nan 8.270 nan 0.000 0.453 34 K N 1.909 122.335 120.400 0.044 0.000 2.482 34 K HA 0.282 4.602 4.320 -0.000 0.000 0.251 34 K C -0.943 175.684 176.600 0.046 0.000 0.936 34 K CA -1.100 55.207 56.287 0.033 0.000 0.791 34 K CB 1.591 34.108 32.500 0.028 0.000 1.213 34 K HN 0.232 nan 8.250 nan 0.000 0.428 35 L N 4.274 125.519 121.223 0.037 0.000 2.513 35 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 35 L C -0.130 176.773 176.870 0.055 0.000 1.187 35 L CA 0.089 54.962 54.840 0.054 0.000 0.895 35 L CB 0.273 42.358 42.059 0.043 0.000 1.147 35 L HN 0.885 nan 8.230 nan 0.000 0.483 36 L N 2.184 123.448 121.223 0.069 0.000 2.966 36 L HA 0.619 4.958 4.340 -0.000 0.000 0.262 36 L C 0.222 177.128 176.870 0.059 0.000 1.165 36 L CA -0.051 54.823 54.840 0.056 0.000 0.978 36 L CB -0.217 41.874 42.059 0.053 0.000 1.337 36 L HN 0.639 nan 8.230 nan 0.000 0.563 37 R N 0.119 120.668 120.500 0.082 0.000 2.868 37 R HA 0.448 4.788 4.340 -0.000 0.000 0.262 37 R C -2.349 174.028 176.300 0.128 0.000 1.163 37 R CA -0.289 55.860 56.100 0.082 0.000 1.105 37 R CB 0.779 31.105 30.300 0.044 0.000 1.270 37 R HN 0.051 nan 8.270 nan 0.000 0.437 38 F N 3.990 123.930 119.950 -0.018 0.000 2.430 38 F HA 0.558 5.085 4.527 0.000 0.000 0.362 38 F C -0.754 175.061 175.800 0.024 0.000 1.103 38 F CA -0.315 57.665 58.000 -0.033 0.000 1.045 38 F CB 1.053 39.987 39.000 -0.109 0.000 1.276 38 F HN 0.539 nan 8.300 nan 0.000 0.444 39 N N 2.651 121.313 118.700 -0.063 0.000 2.328 39 N HA 0.906 5.646 4.740 -0.000 0.000 0.299 39 N C -0.382 175.191 175.510 0.104 0.000 1.179 39 N CA -0.362 52.721 53.050 0.055 0.000 0.793 39 N CB 2.115 40.591 38.487 -0.019 0.000 1.366 39 N HN 0.828 nan 8.380 nan 0.000 0.493 40 G N 0.132 108.991 108.800 0.098 0.000 2.325 40 G HA2 0.012 3.972 3.960 -0.000 0.000 0.285 40 G HA3 0.012 3.972 3.960 -0.000 0.000 0.285 40 G C -2.890 171.920 174.900 -0.149 0.000 1.303 40 G CA -0.968 44.028 45.100 -0.175 0.000 0.970 40 G HN 0.462 nan 8.290 nan 0.000 0.490 41 P HA 0.570 nan 4.420 nan 0.000 0.275 41 P C -0.032 177.034 177.300 -0.390 0.000 1.270 41 P CA 0.336 63.002 63.100 -0.723 0.000 0.791 41 P CB 1.020 32.373 31.700 -0.578 0.000 1.089 42 V N -5.723 113.967 119.914 -0.374 0.000 3.232 42 V HA 0.593 4.713 4.120 -0.000 0.000 0.303 42 V C -2.913 173.098 176.094 -0.138 0.000 1.311 42 V CA -2.325 59.850 62.300 -0.209 0.000 1.061 42 V CB 1.018 32.733 31.823 -0.181 0.000 1.085 42 V HN 0.417 nan 8.190 nan 0.000 0.447 43 P HA 0.419 nan 4.420 nan 0.000 0.287 43 P C -2.699 174.634 177.300 0.055 0.000 1.281 43 P CA -1.346 61.748 63.100 -0.009 0.000 0.781 43 P CB 0.113 31.812 31.700 -0.002 0.000 0.903 44 P HA 0.007 nan 4.420 nan 0.000 0.264 44 P C -2.134 175.189 177.300 0.037 0.000 1.173 44 P CA -0.299 62.852 63.100 0.085 0.000 0.761 44 P CB -0.658 31.095 31.700 0.090 0.000 0.794 45 P HA 0.000 nan 4.420 nan 0.000 0.000 45 P CA 0.000 63.032 63.100 -0.113 0.000 0.000 45 P CB 0.000 31.466 31.700 -0.390 0.000 0.000