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 3fif_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSDYVXATKD GRXILTDGKP EIDDDTGLVS YHDQQGNAXQ INRDDVSQII DATA SEQUENCE ERLEHHH 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 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.224 58.200 0.039 0.000 1.107 2 S CB 0.000 63.241 63.200 0.069 0.000 0.593 3 S N 0.468 116.174 115.700 0.010 0.000 2.722 3 S HA 0.733 5.203 4.470 0.000 0.000 0.292 3 S C -1.217 173.350 174.600 -0.055 0.000 1.135 3 S CA -0.761 57.383 58.200 -0.093 0.000 1.003 3 S CB 0.541 63.601 63.200 -0.233 0.000 1.067 3 S HN 0.697 nan 8.310 nan 0.000 0.546 4 D N 0.170 120.485 120.400 -0.141 0.000 2.181 4 D HA 0.513 5.153 4.640 0.000 0.000 0.248 4 D C -1.142 175.028 176.300 -0.218 0.000 1.020 4 D CA 0.016 53.977 54.000 -0.064 0.000 0.891 4 D CB 0.650 41.425 40.800 -0.042 0.000 1.187 4 D HN 0.363 nan 8.370 nan 0.000 0.443 5 Y N -0.088 120.205 120.300 -0.013 0.000 2.524 5 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 5 Y C 0.208 176.087 175.900 -0.035 0.000 1.012 5 Y CA -0.639 57.446 58.100 -0.026 0.000 1.068 5 Y CB 1.734 40.177 38.460 -0.028 0.000 1.249 5 Y HN 0.051 nan 8.280 nan 0.000 0.468 9 T N -0.191 114.346 114.554 -0.029 0.000 2.881 9 T HA 0.484 4.834 4.350 0.000 0.000 0.278 9 T C 1.047 175.740 174.700 -0.011 0.000 0.982 9 T CA -0.112 61.976 62.100 -0.021 0.000 0.989 9 T CB 1.043 69.900 68.868 -0.019 0.000 1.058 9 T HN 0.564 nan 8.240 nan 0.000 0.529 10 K N 0.348 120.744 120.400 -0.007 0.000 2.057 10 K HA -0.086 4.234 4.320 0.000 0.000 0.206 10 K C 1.799 178.399 176.600 -0.001 0.000 1.050 10 K CA 1.699 57.985 56.287 -0.003 0.000 0.935 10 K CB -0.313 32.186 32.500 -0.001 0.000 0.715 10 K HN 0.829 nan 8.250 nan 0.000 0.439 11 D N -0.950 119.450 120.400 0.001 0.000 2.350 11 D HA -0.072 4.568 4.640 0.000 0.000 0.216 11 D C 1.200 177.501 176.300 0.002 0.000 0.968 11 D CA 1.251 55.252 54.000 0.003 0.000 0.894 11 D CB 0.150 40.953 40.800 0.006 0.000 0.909 11 D HN 0.343 nan 8.370 nan 0.000 0.520 12 G N -0.648 108.151 108.800 -0.001 0.000 2.391 12 G HA2 -0.268 3.692 3.960 0.000 0.000 0.204 12 G HA3 -0.268 3.692 3.960 0.000 0.000 0.204 12 G C 0.595 175.492 174.900 -0.004 0.000 1.012 12 G CA -0.195 44.903 45.100 -0.002 0.000 0.651 12 G HN 0.380 nan 8.290 nan 0.000 0.494 16 L N 5.060 126.278 121.223 -0.008 0.000 2.325 16 L HA 0.777 5.117 4.340 0.000 0.000 0.279 16 L C 0.551 177.463 176.870 0.071 0.000 1.054 16 L CA 0.074 54.930 54.840 0.027 0.000 0.804 16 L CB 1.722 43.807 42.059 0.044 0.000 1.200 16 L HN 0.771 nan 8.230 nan 0.000 0.436 17 T N -2.326 112.285 114.554 0.096 0.000 2.888 17 T HA 0.553 4.904 4.350 0.000 0.000 0.288 17 T C -0.945 173.853 174.700 0.163 0.000 1.063 17 T CA -0.774 61.428 62.100 0.169 0.000 1.010 17 T CB 1.728 70.681 68.868 0.141 0.000 1.214 17 T HN 0.383 nan 8.240 nan 0.000 0.533 18 D N -0.340 120.173 120.400 0.188 0.000 2.472 18 D HA 0.577 5.217 4.640 0.000 0.000 0.234 18 D C 0.656 177.043 176.300 0.146 0.000 1.088 18 D CA 1.079 55.178 54.000 0.167 0.000 0.882 18 D CB -0.034 40.873 40.800 0.179 0.000 1.037 18 D HN 1.204 nan 8.370 nan 0.000 0.520 19 G N 2.952 111.824 108.800 0.120 0.000 2.582 19 G HA2 -0.151 3.809 3.960 0.000 0.000 0.222 19 G HA3 -0.151 3.809 3.960 0.000 0.000 0.222 19 G C -0.764 174.050 174.900 -0.143 0.000 1.311 19 G CA -0.645 44.480 45.100 0.043 0.000 0.915 19 G HN 0.589 nan 8.290 nan 0.000 0.528 20 K N 1.222 121.410 120.400 -0.353 0.000 2.285 20 K HA 0.525 4.845 4.320 0.000 0.000 0.286 20 K C -2.158 174.153 176.600 -0.483 0.000 1.072 20 K CA -1.383 54.419 56.287 -0.808 0.000 0.913 20 K CB 0.653 32.806 32.500 -0.578 0.000 1.067 20 K HN 0.258 nan 8.250 nan 0.000 0.479 21 P HA -0.009 nan 4.420 nan 0.000 0.268 21 P C -1.117 176.080 177.300 -0.172 0.000 1.205 21 P CA -0.076 62.907 63.100 -0.195 0.000 0.771 21 P CB 0.617 32.226 31.700 -0.153 0.000 0.858 22 E N 2.743 122.882 120.200 -0.102 0.000 2.109 22 E HA 0.256 4.606 4.350 0.000 0.000 0.278 22 E C -0.518 176.057 176.600 -0.041 0.000 0.954 22 E CA -0.545 55.805 56.400 -0.082 0.000 0.779 22 E CB 0.550 30.201 29.700 -0.080 0.000 1.093 22 E HN 0.399 nan 8.360 nan 0.000 0.401 23 I N 3.793 124.340 120.570 -0.039 0.000 2.337 23 I HA 0.050 4.220 4.170 0.000 0.000 0.291 23 I C 0.177 176.285 176.117 -0.015 0.000 1.046 23 I CA -0.207 61.081 61.300 -0.020 0.000 1.324 23 I CB 0.679 38.669 38.000 -0.018 0.000 1.409 23 I HN 0.287 nan 8.210 nan 0.000 0.494 24 D N 6.299 126.694 120.400 -0.008 0.000 2.443 24 D HA 0.105 4.745 4.640 0.000 0.000 0.221 24 D C 0.534 176.832 176.300 -0.003 0.000 1.097 24 D CA -0.289 53.707 54.000 -0.007 0.000 0.865 24 D CB 0.896 41.693 40.800 -0.005 0.000 1.034 24 D HN 0.386 nan 8.370 nan 0.000 0.511 25 D N 1.936 122.333 120.400 -0.004 0.000 2.350 25 D HA -0.098 4.542 4.640 0.000 0.000 0.216 25 D C 0.769 177.068 176.300 -0.001 0.000 0.968 25 D CA 0.582 54.581 54.000 -0.002 0.000 0.894 25 D CB 0.436 41.234 40.800 -0.002 0.000 0.909 25 D HN 0.482 nan 8.370 nan 0.000 0.520 26 D N -0.693 119.705 120.400 -0.002 0.000 2.333 26 D HA -0.030 4.610 4.640 0.000 0.000 0.208 26 D C 1.965 178.264 176.300 -0.001 0.000 0.984 26 D CA 0.894 54.893 54.000 -0.002 0.000 0.873 26 D CB 0.460 41.258 40.800 -0.002 0.000 0.935 26 D HN 0.337 nan 8.370 nan 0.000 0.521 27 T N -4.231 110.323 114.554 0.000 0.000 2.964 27 T HA 0.333 4.683 4.350 0.000 0.000 0.249 27 T C 1.616 176.318 174.700 0.004 0.000 1.000 27 T CA 0.740 62.841 62.100 0.001 0.000 0.992 27 T CB 1.078 69.947 68.868 0.001 0.000 1.087 27 T HN 0.082 nan 8.240 nan 0.000 0.489 28 G N 1.529 110.331 108.800 0.004 0.000 2.132 28 G HA2 -0.135 3.825 3.960 0.000 0.000 0.228 28 G HA3 -0.135 3.825 3.960 0.000 0.000 0.228 28 G C -0.244 174.662 174.900 0.011 0.000 1.000 28 G CA 0.175 45.279 45.100 0.006 0.000 0.693 28 G HN 0.675 nan 8.290 nan 0.000 0.515 29 L N -0.248 120.982 121.223 0.012 0.000 2.342 29 L HA 0.779 5.119 4.340 0.000 0.000 0.271 29 L C 0.123 177.010 176.870 0.027 0.000 1.008 29 L CA -1.483 53.370 54.840 0.022 0.000 0.818 29 L CB 2.323 44.393 42.059 0.018 0.000 1.296 29 L HN -0.095 nan 8.230 nan 0.000 0.427 30 V N 1.171 121.117 119.914 0.053 0.000 2.357 30 V HA 0.347 4.467 4.120 0.000 0.000 0.284 30 V C -0.062 176.117 176.094 0.141 0.000 1.018 30 V CA -0.303 62.039 62.300 0.071 0.000 0.841 30 V CB 1.546 33.404 31.823 0.059 0.000 0.991 30 V HN 0.774 nan 8.190 nan 0.000 0.437 31 S N 4.823 120.576 115.700 0.089 0.000 2.489 31 S HA 0.814 5.284 4.470 0.000 0.000 0.291 31 S C -0.807 173.855 174.600 0.103 0.000 1.151 31 S CA -0.458 57.773 58.200 0.053 0.000 1.082 31 S CB 0.930 64.113 63.200 -0.027 0.000 1.019 31 S HN 0.736 nan 8.310 nan 0.000 0.492 32 Y N -0.333 119.914 120.300 -0.088 0.000 2.829 32 Y HA 0.640 5.190 4.550 0.000 0.000 0.322 32 Y C -0.913 174.969 175.900 -0.030 0.000 1.357 32 Y CA -1.433 56.584 58.100 -0.138 0.000 1.081 32 Y CB 0.986 39.401 38.460 -0.076 0.000 1.339 32 Y HN 0.607 nan 8.280 nan 0.000 0.469 33 H N 0.962 120.081 119.070 0.081 0.000 2.547 33 H HA 0.296 4.853 4.556 0.000 0.000 0.342 33 H C -1.164 174.241 175.328 0.128 0.000 1.048 33 H CA -1.163 54.883 56.048 -0.003 0.000 1.204 33 H CB 1.581 31.352 29.762 0.015 0.000 1.493 33 H HN 0.740 nan 8.280 nan 0.000 0.511 34 D N 1.904 122.415 120.400 0.184 0.000 2.447 34 D HA -0.030 4.610 4.640 0.000 0.000 0.265 34 D C 0.086 176.464 176.300 0.130 0.000 1.250 34 D CA -0.720 53.401 54.000 0.202 0.000 1.046 34 D CB 0.663 41.549 40.800 0.144 0.000 1.095 34 D HN 0.478 nan 8.370 nan 0.000 0.555 35 Q N -0.877 118.986 119.800 0.104 0.000 3.254 35 Q HA 0.149 4.489 4.340 0.000 0.000 0.315 35 Q C -0.492 175.532 176.000 0.040 0.000 1.405 35 Q CA 0.251 56.096 55.803 0.069 0.000 0.966 35 Q CB 0.031 28.806 28.738 0.062 0.000 1.706 35 Q HN 0.268 nan 8.270 nan 0.000 0.525 36 Q N -1.208 118.606 119.800 0.023 0.000 1.689 36 Q HA 0.123 4.463 4.340 0.000 0.000 0.164 36 Q C 0.585 176.564 176.000 -0.035 0.000 0.800 36 Q CA 0.716 56.518 55.803 -0.002 0.000 0.795 36 Q CB -0.021 28.719 28.738 0.003 0.000 1.246 36 Q HN 0.470 nan 8.270 nan 0.000 0.364 37 G N 0.695 109.462 108.800 -0.055 0.000 2.382 37 G HA2 -0.406 3.555 3.960 0.000 0.000 0.259 37 G HA3 -0.406 3.555 3.960 0.000 0.000 0.259 37 G C 0.180 174.963 174.900 -0.195 0.000 1.009 37 G CA 0.468 45.480 45.100 -0.146 0.000 0.625 37 G HN 0.410 nan 8.290 nan 0.000 0.541 38 N N 1.877 120.513 118.700 -0.105 0.000 2.357 38 N HA 0.472 5.212 4.740 0.000 0.000 0.257 38 N C 0.665 176.115 175.510 -0.100 0.000 1.250 38 N CA 0.942 53.933 53.050 -0.097 0.000 0.862 38 N CB 0.833 39.281 38.487 -0.065 0.000 1.066 38 N HN 0.895 nan 8.380 nan 0.000 0.468 42 I N 1.161 121.821 120.570 0.150 0.000 2.722 42 I HA 0.291 4.461 4.170 0.000 0.000 0.292 42 I C -1.141 175.022 176.117 0.077 0.000 1.267 42 I CA -0.513 60.866 61.300 0.131 0.000 1.036 42 I CB 1.999 40.113 38.000 0.190 0.000 1.281 42 I HN 0.666 nan 8.210 nan 0.000 0.423 43 N N 6.213 124.943 118.700 0.049 0.000 2.356 43 N HA 0.017 4.757 4.740 0.000 0.000 0.252 43 N C 0.895 176.420 175.510 0.025 0.000 1.241 43 N CA 0.060 53.129 53.050 0.031 0.000 0.861 43 N CB 0.783 39.283 38.487 0.022 0.000 1.075 43 N HN 0.548 nan 8.380 nan 0.000 0.461 44 R N 1.881 122.392 120.500 0.018 0.000 2.096 44 R HA -0.163 4.177 4.340 0.000 0.000 0.235 44 R C 0.858 177.161 176.300 0.006 0.000 1.127 44 R CA 1.773 57.880 56.100 0.010 0.000 0.968 44 R CB -0.074 30.230 30.300 0.007 0.000 0.861 44 R HN 0.707 nan 8.270 nan 0.000 0.440 45 D N -0.611 119.793 120.400 0.007 0.000 2.378 45 D HA -0.128 4.512 4.640 0.000 0.000 0.227 45 D C 0.452 176.755 176.300 0.005 0.000 1.012 45 D CA 0.608 54.611 54.000 0.005 0.000 0.905 45 D CB -0.139 40.665 40.800 0.005 0.000 0.895 45 D HN 0.158 nan 8.370 nan 0.000 0.532 46 D N -0.272 120.132 120.400 0.007 0.000 2.379 46 D HA 0.092 4.732 4.640 0.000 0.000 0.208 46 D C -0.171 176.129 176.300 -0.001 0.000 1.065 46 D CA 0.080 54.084 54.000 0.007 0.000 0.848 46 D CB 1.210 42.019 40.800 0.016 0.000 0.949 46 D HN 0.065 nan 8.370 nan 0.000 0.509 47 V N 0.995 120.906 119.914 -0.005 0.000 2.555 47 V HA 0.267 4.387 4.120 0.000 0.000 0.302 47 V C 1.082 177.169 176.094 -0.012 0.000 1.038 47 V CA -0.292 61.999 62.300 -0.016 0.000 0.887 47 V CB 1.967 33.776 31.823 -0.024 0.000 0.991 47 V HN 0.038 nan 8.190 nan 0.000 0.434 48 S N 3.053 118.744 115.700 -0.014 0.000 2.613 48 S HA 0.315 4.785 4.470 0.000 0.000 0.235 48 S C 0.317 174.913 174.600 -0.008 0.000 1.073 48 S CA -0.158 58.037 58.200 -0.009 0.000 0.899 48 S CB 0.426 63.622 63.200 -0.007 0.000 0.818 48 S HN 0.696 nan 8.310 nan 0.000 0.484 49 Q N -0.132 119.662 119.800 -0.011 0.000 2.315 49 Q HA 0.628 4.968 4.340 0.000 0.000 0.273 49 Q C -2.119 173.879 176.000 -0.003 0.000 1.053 49 Q CA -0.467 55.333 55.803 -0.005 0.000 0.817 49 Q CB 2.415 31.150 28.738 -0.005 0.000 1.326 49 Q HN 0.375 nan 8.270 nan 0.000 0.423 50 I N 3.390 123.971 120.570 0.017 0.000 2.464 50 I HA 0.327 4.497 4.170 0.000 0.000 0.277 50 I C -0.800 175.365 176.117 0.079 0.000 1.040 50 I CA -0.004 61.329 61.300 0.054 0.000 1.153 50 I CB 1.083 39.124 38.000 0.067 0.000 1.274 50 I HN 0.452 nan 8.210 nan 0.000 0.469 51 I N 5.085 125.683 120.570 0.047 0.000 2.371 51 I HA 0.260 4.430 4.170 0.000 0.000 0.290 51 I C 0.465 176.520 176.117 -0.102 0.000 1.028 51 I CA -0.248 61.045 61.300 -0.013 0.000 1.345 51 I CB 0.815 38.796 38.000 -0.030 0.000 1.407 51 I HN 0.558 nan 8.210 nan 0.000 0.501 52 E N 7.315 127.387 120.200 -0.213 0.000 2.129 52 E HA 0.265 4.615 4.350 0.000 0.000 0.268 52 E C -0.565 175.820 176.600 -0.358 0.000 0.900 52 E CA -0.896 55.168 56.400 -0.559 0.000 0.755 52 E CB 1.052 30.419 29.700 -0.555 0.000 1.117 52 E HN 0.462 nan 8.360 nan 0.000 0.410 53 R N 6.381 126.667 120.500 -0.357 0.000 2.235 53 R HA 0.234 4.574 4.340 0.000 0.000 0.338 53 R C -0.326 175.832 176.300 -0.238 0.000 1.087 53 R CA -0.454 55.515 56.100 -0.217 0.000 0.948 53 R CB 0.231 30.442 30.300 -0.148 0.000 1.099 53 R HN 0.574 nan 8.270 nan 0.000 0.483 54 L N 3.732 124.818 121.223 -0.228 0.000 2.499 54 L HA 0.052 4.392 4.340 0.000 0.000 0.273 54 L C 0.933 177.524 176.870 -0.465 0.000 1.195 54 L CA 0.512 55.158 54.840 -0.322 0.000 0.882 54 L CB 0.422 42.295 42.059 -0.311 0.000 1.133 54 L HN 0.627 nan 8.230 nan 0.000 0.483 55 E N 4.109 124.069 120.200 -0.400 0.000 2.343 55 E HA 0.169 4.519 4.350 0.000 0.000 0.269 55 E C -1.120 175.173 176.600 -0.511 0.000 1.047 55 E CA -0.528 55.684 56.400 -0.313 0.000 0.874 55 E CB 0.760 30.391 29.700 -0.115 0.000 1.033 55 E HN 0.482 nan 8.360 nan 0.000 0.409 56 H N 2.965 122.025 119.070 -0.017 0.000 2.840 56 H HA 0.239 4.795 4.556 0.000 0.000 0.340 56 H C -1.069 174.273 175.328 0.024 0.000 1.004 56 H CA -0.694 55.323 56.048 -0.051 0.000 1.288 56 H CB 1.134 30.880 29.762 -0.027 0.000 1.607 56 H HN 0.589 nan 8.280 nan 0.000 0.522 57 H N 0.475 119.636 119.070 0.151 0.000 2.744 57 H HA 0.336 4.892 4.556 0.000 0.000 0.339 57 H C -0.822 174.580 175.328 0.123 0.000 1.004 57 H CA -0.777 55.338 56.048 0.112 0.000 1.257 57 H CB 1.322 31.118 29.762 0.057 0.000 1.552 57 H HN 0.637 nan 8.280 nan 0.000 0.522 58 H N 0.000 119.185 119.070 0.192 0.000 2.539 58 H HA 0.000 4.556 4.556 0.000 0.000 0.296 58 H CA 0.000 56.129 56.048 0.136 0.000 1.023 58 H CB 0.000 29.799 29.762 0.061 0.000 1.292 58 H HN 0.000 nan 8.280 nan 0.000 0.496