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 2wro_1_4 DATA FIRST_RESID 4 DATA SEQUENCE GIHPKLVPAR IICGCGNVIE TYSTKPEIYV EVCSKCHPFY TGQQR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.533 174.900 -0.611 0.000 0.946 4 G CA 0.000 45.012 45.100 -0.146 0.000 0.502 5 I N 0.262 120.248 120.570 -0.973 0.000 2.668 5 I HA 0.593 4.763 4.170 0.000 0.000 0.276 5 I C -0.761 175.033 176.117 -0.538 0.000 1.139 5 I CA -1.023 59.924 61.300 -0.590 0.000 1.133 5 I CB -0.879 36.990 38.000 -0.217 0.000 1.327 5 I HN 0.075 nan 8.210 nan 0.000 0.520 6 H N 4.924 123.996 119.070 0.003 0.000 3.038 6 H HA 0.666 5.222 4.556 0.000 0.000 0.289 6 H C -2.170 173.161 175.328 0.005 0.000 1.510 6 H CA -1.118 54.932 56.048 0.003 0.000 1.227 6 H CB 0.051 29.814 29.762 0.003 0.000 1.880 6 H HN 0.173 nan 8.280 nan 0.000 0.594 7 P HA 0.139 nan 4.420 nan 0.000 0.272 7 P C 0.870 178.221 177.300 0.086 0.000 1.276 7 P CA 0.499 63.651 63.100 0.087 0.000 0.871 7 P CB 1.360 33.097 31.700 0.062 0.000 1.313 8 K N -1.245 119.227 120.400 0.120 0.000 10.705 8 K HA -0.181 4.139 4.320 0.000 0.000 0.511 8 K C -0.403 176.218 176.600 0.034 0.000 0.517 8 K CA 1.308 57.643 56.287 0.080 0.000 1.893 8 K CB -1.378 31.166 32.500 0.074 0.000 0.752 8 K HN 0.034 nan 8.250 nan 0.000 1.183 9 L N -0.417 120.831 121.223 0.041 0.000 0.944 9 L HA 0.171 4.511 4.340 0.000 0.000 0.354 9 L C -0.951 175.956 176.870 0.063 0.000 1.060 9 L CA 0.812 55.681 54.840 0.048 0.000 1.216 9 L CB -0.833 41.247 42.059 0.035 0.000 0.184 9 L HN 1.202 nan 8.230 nan 0.000 0.094 10 V N 1.914 121.885 119.914 0.095 0.000 3.121 10 V HA 0.674 4.794 4.120 0.000 0.000 0.263 10 V C -2.790 173.339 176.094 0.058 0.000 1.795 10 V CA -0.705 61.646 62.300 0.084 0.000 0.979 10 V CB 2.487 34.327 31.823 0.027 0.000 1.335 10 V HN 0.806 nan 8.190 nan 0.000 0.462 11 P HA 0.658 nan 4.420 nan 0.000 0.279 11 P C -0.874 176.274 177.300 -0.253 0.000 1.239 11 P CA 0.036 62.895 63.100 -0.402 0.000 0.789 11 P CB 1.716 33.100 31.700 -0.527 0.000 0.933 12 A N 3.534 126.191 122.820 -0.271 0.000 2.556 12 A HA 0.695 5.015 4.320 0.000 0.000 0.294 12 A C -0.482 177.008 177.584 -0.157 0.000 1.091 12 A CA -0.925 51.012 52.037 -0.166 0.000 0.704 12 A CB 1.532 20.464 19.000 -0.114 0.000 1.300 12 A HN 0.611 nan 8.150 nan 0.000 0.406 13 R N 1.489 121.918 120.500 -0.118 0.000 2.477 13 R HA 0.523 4.863 4.340 0.000 0.000 0.285 13 R C -1.422 174.830 176.300 -0.080 0.000 1.415 13 R CA -0.492 55.552 56.100 -0.093 0.000 1.446 13 R CB -0.168 30.085 30.300 -0.080 0.000 1.110 13 R HN 0.370 nan 8.270 nan 0.000 0.590 14 I N 2.814 123.339 120.570 -0.076 0.000 2.775 14 I HA -0.069 4.101 4.170 0.000 0.000 0.290 14 I C 0.496 176.582 176.117 -0.051 0.000 1.203 14 I CA 0.063 61.320 61.300 -0.072 0.000 1.433 14 I CB 0.371 38.336 38.000 -0.058 0.000 1.354 14 I HN 0.558 nan 8.210 nan 0.000 0.579 15 I N 6.663 127.204 120.570 -0.048 0.000 2.412 15 I HA 0.107 4.277 4.170 0.000 0.000 0.279 15 I C 0.418 176.531 176.117 -0.007 0.000 1.063 15 I CA -0.386 60.902 61.300 -0.020 0.000 1.193 15 I CB 0.509 38.506 38.000 -0.005 0.000 1.370 15 I HN 0.672 nan 8.210 nan 0.000 0.479 16 C N 4.749 124.043 119.300 -0.010 0.000 2.801 16 C HA 0.265 4.725 4.460 0.000 0.000 0.376 16 C C 1.979 176.968 174.990 -0.001 0.000 1.323 16 C CA 0.322 59.336 59.018 -0.007 0.000 2.170 16 C CB 0.436 28.169 27.740 -0.012 0.000 2.650 16 C HN 0.951 nan 8.230 nan 0.000 0.736 17 G N -0.019 108.777 108.800 -0.005 0.000 3.042 17 G HA2 0.093 4.053 3.960 0.000 0.000 0.212 17 G HA3 0.093 4.053 3.960 0.000 0.000 0.212 17 G C 1.024 175.914 174.900 -0.016 0.000 1.166 17 G CA 0.807 45.904 45.100 -0.005 0.000 0.767 17 G HN 1.131 nan 8.290 nan 0.000 0.546 18 C N -3.177 116.111 119.300 -0.020 0.000 2.406 18 C HA 0.740 5.200 4.460 0.000 0.000 0.343 18 C C 1.781 176.764 174.990 -0.012 0.000 1.397 18 C CA 1.196 60.201 59.018 -0.022 0.000 2.069 18 C CB 0.450 28.171 27.740 -0.031 0.000 2.374 18 C HN 0.487 nan 8.230 nan 0.000 0.545 19 G N 0.792 109.586 108.800 -0.009 0.000 3.206 19 G HA2 0.075 4.035 3.960 0.000 0.000 0.111 19 G HA3 0.075 4.035 3.960 0.000 0.000 0.111 19 G C -0.466 174.430 174.900 -0.005 0.000 1.043 19 G CA 0.114 45.211 45.100 -0.005 0.000 1.273 19 G HN 0.706 nan 8.290 nan 0.000 0.502 20 N N 0.456 119.154 118.700 -0.004 0.000 1.433 20 N HA -0.013 4.727 4.740 0.000 0.000 0.382 20 N C -0.629 174.876 175.510 -0.008 0.000 1.205 20 N CA 0.293 53.341 53.050 -0.003 0.000 0.766 20 N CB 0.153 38.640 38.487 0.000 0.000 0.975 20 N HN 0.182 nan 8.380 nan 0.000 0.541 21 V N 6.266 126.174 119.914 -0.009 0.000 2.250 21 V HA 0.235 4.355 4.120 0.000 0.000 0.268 21 V C -0.104 175.979 176.094 -0.018 0.000 1.043 21 V CA -0.702 61.588 62.300 -0.016 0.000 0.814 21 V CB 0.191 32.003 31.823 -0.018 0.000 1.072 21 V HN 0.454 nan 8.190 nan 0.000 0.451 22 I N 2.285 122.845 120.570 -0.017 0.000 2.634 22 I HA 0.281 4.451 4.170 0.000 0.000 0.284 22 I C 0.581 176.681 176.117 -0.028 0.000 1.124 22 I CA 0.339 61.630 61.300 -0.014 0.000 1.417 22 I CB 0.167 38.163 38.000 -0.006 0.000 1.396 22 I HN 0.558 nan 8.210 nan 0.000 0.571 23 E N 4.685 124.868 120.200 -0.029 0.000 2.437 23 E HA 0.368 4.718 4.350 0.000 0.000 0.238 23 E C -0.517 176.040 176.600 -0.071 0.000 0.969 23 E CA -0.301 56.060 56.400 -0.064 0.000 0.759 23 E CB 0.715 30.371 29.700 -0.074 0.000 1.283 23 E HN 0.895 nan 8.360 nan 0.000 0.416 24 T N 0.236 114.752 114.554 -0.063 0.000 2.555 24 T HA 0.468 4.818 4.350 0.000 0.000 0.234 24 T C -0.671 173.971 174.700 -0.098 0.000 0.837 24 T CA -0.429 61.692 62.100 0.035 0.000 1.163 24 T CB 0.469 69.436 68.868 0.164 0.000 1.556 24 T HN 0.169 nan 8.240 nan 0.000 0.520 25 Y N 0.327 120.614 120.300 -0.021 0.000 2.536 25 Y HA 0.793 5.343 4.550 0.000 0.000 0.347 25 Y C 0.529 176.415 175.900 -0.023 0.000 1.000 25 Y CA -0.344 57.742 58.100 -0.022 0.000 1.051 25 Y CB 2.083 40.531 38.460 -0.020 0.000 1.259 25 Y HN 1.269 nan 8.280 nan 0.000 0.468 26 S N -0.816 114.966 115.700 0.136 0.000 2.636 26 S HA 0.223 4.693 4.470 0.000 0.000 0.268 26 S C -0.889 173.732 174.600 0.036 0.000 1.021 26 S CA -0.604 57.636 58.200 0.066 0.000 0.952 26 S CB 0.288 63.510 63.200 0.035 0.000 1.216 26 S HN 1.043 nan 8.310 nan 0.000 0.472 27 T N 0.366 114.933 114.554 0.020 0.000 2.899 27 T HA 0.524 4.874 4.350 0.000 0.000 0.295 27 T C -0.133 174.558 174.700 -0.015 0.000 1.033 27 T CA 1.126 63.232 62.100 0.010 0.000 1.084 27 T CB -0.102 68.775 68.868 0.015 0.000 0.979 27 T HN 1.832 nan 8.240 nan 0.000 0.532 28 K N 3.732 124.120 120.400 -0.019 0.000 6.865 28 K HA -0.091 4.229 4.320 0.000 0.000 0.761 28 K C -2.626 173.930 176.600 -0.072 0.000 2.274 28 K CA 0.518 56.780 56.287 -0.042 0.000 1.700 28 K CB -0.615 31.856 32.500 -0.049 0.000 1.937 28 K HN 0.503 nan 8.250 nan 0.000 0.307 29 P HA -0.094 nan 4.420 nan 0.000 0.217 29 P C -0.807 176.419 177.300 -0.124 0.000 1.151 29 P CA 1.112 64.158 63.100 -0.090 0.000 0.828 29 P CB 0.162 31.820 31.700 -0.070 0.000 0.788 30 E N 0.143 120.256 120.200 -0.145 0.000 1.996 30 E HA 0.251 4.601 4.350 0.000 0.000 0.280 30 E C -0.614 175.694 176.600 -0.487 0.000 1.092 30 E CA 0.065 56.334 56.400 -0.219 0.000 0.862 30 E CB -0.261 29.364 29.700 -0.124 0.000 1.066 30 E HN 0.041 nan 8.360 nan 0.000 0.396 31 I N 3.871 124.190 120.570 -0.417 0.000 2.371 31 I HA 0.100 4.270 4.170 0.000 0.000 0.282 31 I C -0.827 175.061 176.117 -0.383 0.000 1.031 31 I CA -1.136 59.863 61.300 -0.502 0.000 1.180 31 I CB 0.156 38.012 38.000 -0.240 0.000 1.336 31 I HN 0.387 nan 8.210 nan 0.000 0.467 32 Y N 5.611 125.905 120.300 -0.011 0.000 2.889 32 Y HA 0.361 4.911 4.550 0.000 0.000 0.367 32 Y C 0.715 176.607 175.900 -0.013 0.000 1.197 32 Y CA -0.990 57.103 58.100 -0.012 0.000 1.993 32 Y CB -1.140 37.313 38.460 -0.011 0.000 2.112 32 Y HN 0.185 nan 8.280 nan 0.000 0.413 33 V N 1.589 121.534 119.914 0.053 0.000 3.061 33 V HA -0.141 3.979 4.120 0.000 0.000 0.306 33 V C 1.183 177.303 176.094 0.044 0.000 1.118 33 V CA 0.682 63.004 62.300 0.037 0.000 1.231 33 V CB 1.150 32.971 31.823 -0.002 0.000 0.956 33 V HN 0.547 nan 8.190 nan 0.000 0.499 34 E N 1.854 122.070 120.200 0.026 0.000 2.110 34 E HA 0.275 4.625 4.350 0.000 0.000 0.193 34 E C -0.255 176.333 176.600 -0.019 0.000 0.950 34 E CA 0.627 57.032 56.400 0.008 0.000 0.840 34 E CB 0.509 30.213 29.700 0.007 0.000 0.809 34 E HN 0.422 nan 8.360 nan 0.000 0.465 35 V N -1.065 118.834 119.914 -0.025 0.000 3.204 35 V HA 0.478 4.598 4.120 0.000 0.000 0.298 35 V C -0.894 175.180 176.094 -0.033 0.000 1.328 35 V CA -0.439 61.833 62.300 -0.047 0.000 1.035 35 V CB 1.823 33.596 31.823 -0.082 0.000 1.095 35 V HN 0.514 nan 8.190 nan 0.000 0.442 36 C N -0.011 119.269 119.300 -0.034 0.000 3.175 36 C HA 0.669 5.129 4.460 0.000 0.000 0.366 36 C C 0.710 175.695 174.990 -0.009 0.000 2.655 36 C CA -0.467 58.540 59.018 -0.019 0.000 1.149 36 C CB 0.801 28.534 27.740 -0.012 0.000 3.006 36 C HN 0.724 nan 8.230 nan 0.000 0.409 37 S N 0.442 116.144 115.700 0.004 0.000 2.611 37 S HA 0.318 4.788 4.470 0.000 0.000 0.252 37 S C 0.552 175.169 174.600 0.028 0.000 1.369 37 S CA 1.039 59.254 58.200 0.024 0.000 0.975 37 S CB -0.103 63.112 63.200 0.024 0.000 0.937 37 S HN 1.151 nan 8.310 nan 0.000 0.584 38 K N -1.320 119.109 120.400 0.048 0.000 3.407 38 K HA -0.161 4.159 4.320 0.000 0.000 0.312 38 K C -0.476 176.155 176.600 0.051 0.000 1.302 38 K CA 1.073 57.387 56.287 0.045 0.000 0.931 38 K CB -2.087 30.426 32.500 0.023 0.000 1.257 38 K HN 0.598 nan 8.250 nan 0.000 0.454 39 C N 0.228 119.573 119.300 0.075 0.000 2.814 39 C HA 0.447 4.907 4.460 0.000 0.000 0.242 39 C C -0.329 174.810 174.990 0.248 0.000 1.704 39 C CA -0.782 58.277 59.018 0.069 0.000 1.608 39 C CB -0.668 27.049 27.740 -0.040 0.000 2.939 39 C HN 0.443 nan 8.230 nan 0.000 0.512 40 H N 0.801 119.940 119.070 0.114 0.000 3.112 40 H HA 0.315 4.871 4.556 0.000 0.000 0.347 40 H C -2.853 172.543 175.328 0.113 0.000 1.188 40 H CA -0.681 55.465 56.048 0.163 0.000 1.240 40 H CB 1.917 31.757 29.762 0.131 0.000 1.920 40 H HN 0.176 nan 8.280 nan 0.000 0.535 41 P HA 0.147 nan 4.420 nan 0.000 0.295 41 P C -0.671 176.655 177.300 0.043 0.000 1.354 41 P CA -0.550 62.284 63.100 -0.442 0.000 0.814 41 P CB -0.311 31.080 31.700 -0.515 0.000 0.935 42 F N 2.573 122.578 119.950 0.093 0.000 2.640 42 F HA 0.346 4.873 4.527 0.000 0.000 0.331 42 F C 0.195 176.091 175.800 0.160 0.000 1.200 42 F CA -1.308 56.761 58.000 0.115 0.000 1.278 42 F CB -0.678 38.389 39.000 0.111 0.000 1.571 42 F HN 0.143 nan 8.300 nan 0.000 0.576 43 Y N 1.476 121.632 120.300 -0.239 0.000 2.954 43 Y HA 0.183 4.733 4.550 0.000 0.000 0.521 43 Y C 1.762 177.500 175.900 -0.270 0.000 1.395 43 Y CA 0.986 58.897 58.100 -0.315 0.000 2.222 43 Y CB -0.204 38.153 38.460 -0.170 0.000 1.786 43 Y HN 0.479 nan 8.280 nan 0.000 0.687 44 T N -0.502 113.508 114.554 -0.908 0.000 4.053 44 T HA 0.301 4.651 4.350 0.000 0.000 0.310 44 T C -0.278 174.112 174.700 -0.517 0.000 0.887 44 T CA 0.778 62.508 62.100 -0.616 0.000 0.831 44 T CB -1.453 67.058 68.868 -0.596 0.000 1.144 44 T HN 1.321 nan 8.240 nan 0.000 0.735 45 G N 1.581 110.084 108.800 -0.496 0.000 2.881 45 G HA2 0.091 4.051 3.960 0.000 0.000 0.681 45 G HA3 0.091 4.051 3.960 0.000 0.000 0.681 45 G C -0.848 173.986 174.900 -0.110 0.000 1.567 45 G CA 0.267 45.308 45.100 -0.098 0.000 1.013 45 G HN 0.815 nan 8.290 nan 0.000 0.580 46 Q N -0.699 119.123 119.800 0.036 0.000 2.534 46 Q HA 0.577 4.917 4.340 0.000 0.000 0.290 46 Q C 0.029 176.045 176.000 0.028 0.000 0.991 46 Q CA -0.472 55.346 55.803 0.025 0.000 0.783 46 Q CB 1.165 29.953 28.738 0.084 0.000 1.470 46 Q HN 0.980 nan 8.270 nan 0.000 0.406 47 Q N -0.042 119.766 119.800 0.014 0.000 2.448 47 Q HA 0.969 5.309 4.340 0.000 0.000 0.192 47 Q C -0.512 175.497 176.000 0.015 0.000 1.001 47 Q CA -0.367 55.443 55.803 0.012 0.000 1.018 47 Q CB 0.687 29.426 28.738 0.002 0.000 1.290 47 Q HN 0.894 nan 8.270 nan 0.000 0.517 48 R N 0.000 120.506 120.500 0.010 0.000 2.786 48 R HA 0.000 4.340 4.340 0.000 0.000 0.208 48 R CA 0.000 nan 56.100 nan 0.000 0.921 48 R CB 0.000 nan 30.300 nan 0.000 0.687 48 R HN 0.000 nan 8.270 nan 0.000 0.535