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 3bz2_1_J DATA FIRST_RESID 7 DATA SEQUENCE RIPLWIVATV AGMGVIVIVG LFFYGAYAGL GSSL 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.283 176.300 -0.028 0.000 0.893 7 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 7 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 8 I N 6.082 126.625 120.570 -0.045 0.000 2.330 8 I HA 0.397 4.568 4.170 0.002 0.000 0.289 8 I C -1.838 174.217 176.117 -0.102 0.000 1.001 8 I CA -2.104 59.148 61.300 -0.081 0.000 1.193 8 I CB 1.477 39.420 38.000 -0.095 0.000 1.345 8 I HN 0.520 nan 8.210 nan 0.000 0.461 9 P HA -0.048 nan 4.420 nan 0.000 0.258 9 P C 0.802 177.962 177.300 -0.234 0.000 1.172 9 P CA -0.161 62.858 63.100 -0.135 0.000 0.762 9 P CB 0.507 32.109 31.700 -0.162 0.000 0.764 10 L N 6.186 127.369 121.223 -0.068 0.000 1.978 10 L HA -0.168 4.173 4.340 0.002 0.000 0.218 10 L C 2.043 178.875 176.870 -0.063 0.000 1.075 10 L CA 1.760 56.575 54.840 -0.041 0.000 0.767 10 L CB -1.453 40.633 42.059 0.045 0.000 0.890 10 L HN 0.651 nan 8.230 nan 0.000 0.434 11 W N -0.119 121.181 121.300 -0.000 0.000 2.336 11 W HA -0.248 4.413 4.660 0.002 0.000 0.277 11 W C 1.755 178.274 176.519 -0.001 0.000 1.211 11 W CA 1.397 58.742 57.345 -0.001 0.000 1.187 11 W CB -1.154 28.306 29.460 -0.001 0.000 1.132 11 W HN 0.305 nan 8.180 nan 0.000 0.562 12 I N 0.417 120.428 120.570 -0.932 0.000 2.867 12 I HA -0.176 3.995 4.170 0.002 0.000 0.265 12 I C 2.543 178.433 176.117 -0.378 0.000 1.162 12 I CA 0.531 61.288 61.300 -0.905 0.000 1.471 12 I CB -0.821 36.526 38.000 -1.089 0.000 1.123 12 I HN -0.259 nan 8.210 nan 0.000 0.440 13 V N 1.673 121.423 119.914 -0.274 0.000 2.332 13 V HA -0.299 3.822 4.120 0.002 0.000 0.248 13 V C 2.789 178.829 176.094 -0.090 0.000 1.055 13 V CA 2.178 64.389 62.300 -0.148 0.000 1.038 13 V CB -1.072 30.691 31.823 -0.101 0.000 0.651 13 V HN 0.483 nan 8.190 nan 0.000 0.450 14 A N 1.051 123.835 122.820 -0.060 0.000 1.832 14 A HA -0.207 4.114 4.320 0.002 0.000 0.214 14 A C 2.518 180.104 177.584 0.003 0.000 1.200 14 A CA 2.501 54.535 52.037 -0.005 0.000 0.610 14 A CB -1.340 17.685 19.000 0.041 0.000 0.842 14 A HN 0.599 nan 8.150 nan 0.000 0.444 15 T N -2.272 112.298 114.554 0.026 0.000 2.869 15 T HA -0.104 4.247 4.350 0.002 0.000 0.270 15 T C 1.556 176.254 174.700 -0.002 0.000 1.082 15 T CA 1.636 63.763 62.100 0.044 0.000 1.123 15 T CB -0.552 68.390 68.868 0.122 0.000 0.856 15 T HN 0.064 nan 8.240 nan 0.000 0.499 16 V N 1.388 121.274 119.914 -0.047 0.000 2.426 16 V HA 0.204 4.325 4.120 0.002 0.000 0.242 16 V C 3.146 179.218 176.094 -0.037 0.000 1.036 16 V CA 1.129 63.397 62.300 -0.052 0.000 1.044 16 V CB -1.102 30.669 31.823 -0.087 0.000 0.688 16 V HN 0.617 nan 8.190 nan 0.000 0.462 17 A N 0.492 123.290 122.820 -0.036 0.000 2.067 17 A HA 0.013 4.334 4.320 0.002 0.000 0.219 17 A C 2.265 179.841 177.584 -0.013 0.000 1.158 17 A CA 1.681 53.703 52.037 -0.025 0.000 0.661 17 A CB -0.892 18.095 19.000 -0.022 0.000 0.801 17 A HN 0.512 nan 8.150 nan 0.000 0.452 18 G N -0.235 108.562 108.800 -0.005 0.000 2.454 18 G HA2 -0.182 3.779 3.960 0.002 0.000 0.214 18 G HA3 -0.182 3.779 3.960 0.002 0.000 0.214 18 G C 1.614 176.514 174.900 0.000 0.000 1.217 18 G CA 1.064 46.167 45.100 0.005 0.000 0.799 18 G HN 0.439 nan 8.290 nan 0.000 0.538 19 M N 0.972 120.571 119.600 -0.001 0.000 2.144 19 M HA -0.043 4.438 4.480 0.002 0.000 0.260 19 M C 2.798 179.088 176.300 -0.017 0.000 1.067 19 M CA 1.445 56.742 55.300 -0.005 0.000 1.095 19 M CB -0.680 31.917 32.600 -0.005 0.000 1.365 19 M HN 0.290 nan 8.290 nan 0.000 0.406 20 G N -0.252 108.535 108.800 -0.021 0.000 2.475 20 G HA2 -0.146 3.815 3.960 0.002 0.000 0.220 20 G HA3 -0.146 3.815 3.960 0.002 0.000 0.220 20 G C 1.474 176.350 174.900 -0.040 0.000 1.125 20 G CA 0.995 46.077 45.100 -0.031 0.000 0.755 20 G HN 0.358 nan 8.290 nan 0.000 0.565 21 V N 0.437 120.333 119.914 -0.029 0.000 2.446 21 V HA 0.004 4.125 4.120 0.002 0.000 0.244 21 V C 2.638 178.712 176.094 -0.034 0.000 1.039 21 V CA 0.795 63.076 62.300 -0.033 0.000 1.045 21 V CB -0.164 31.655 31.823 -0.006 0.000 0.681 21 V HN 0.242 nan 8.190 nan 0.000 0.459 22 I N -0.021 120.540 120.570 -0.014 0.000 2.423 22 I HA -0.188 3.983 4.170 0.002 0.000 0.254 22 I C 2.241 178.347 176.117 -0.018 0.000 1.151 22 I CA 1.327 62.625 61.300 -0.003 0.000 1.421 22 I CB -0.633 37.367 38.000 0.001 0.000 1.079 22 I HN 0.075 nan 8.210 nan 0.000 0.431 23 V N 0.177 120.067 119.914 -0.040 0.000 2.283 23 V HA -0.241 3.880 4.120 0.002 0.000 0.243 23 V C 2.326 178.354 176.094 -0.111 0.000 1.039 23 V CA 1.975 64.242 62.300 -0.054 0.000 1.016 23 V CB -0.409 31.383 31.823 -0.051 0.000 0.650 23 V HN 0.384 nan 8.190 nan 0.000 0.449 24 I N -0.361 120.102 120.570 -0.178 0.000 2.226 24 I HA -0.194 3.978 4.170 0.002 0.000 0.245 24 I C 2.230 177.953 176.117 -0.657 0.000 1.100 24 I CA 1.431 62.502 61.300 -0.381 0.000 1.374 24 I CB 0.055 37.847 38.000 -0.346 0.000 1.057 24 I HN 0.106 nan 8.210 nan 0.000 0.413 25 V N 1.082 120.781 119.914 -0.359 0.000 2.759 25 V HA -0.159 3.962 4.120 0.002 0.000 0.256 25 V C 2.377 178.543 176.094 0.120 0.000 1.080 25 V CA 1.792 64.006 62.300 -0.143 0.000 1.101 25 V CB -0.855 31.018 31.823 0.085 0.000 0.698 25 V HN 0.659 nan 8.190 nan 0.000 0.477 26 G N -0.415 108.429 108.800 0.074 0.000 2.430 26 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 26 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 26 G C 1.530 176.566 174.900 0.226 0.000 1.146 26 G CA 0.748 45.968 45.100 0.200 0.000 0.793 26 G HN 0.484 nan 8.290 nan 0.000 0.537 27 L N -0.331 120.934 121.223 0.069 0.000 2.083 27 L HA 0.104 4.445 4.340 0.002 0.000 0.209 27 L C 2.376 179.444 176.870 0.329 0.000 1.083 27 L CA 1.527 56.458 54.840 0.151 0.000 0.752 27 L CB -0.433 41.628 42.059 0.003 0.000 0.899 27 L HN 0.110 nan 8.230 nan 0.000 0.433 28 F N -0.553 119.475 119.950 0.130 0.000 2.102 28 F HA -0.151 4.377 4.527 0.001 0.000 0.298 28 F C 2.300 178.077 175.800 -0.040 0.000 1.105 28 F CA 1.105 59.108 58.000 0.005 0.000 1.239 28 F CB -1.523 37.428 39.000 -0.081 0.000 0.991 28 F HN 0.040 nan 8.300 nan 0.000 0.474 29 F N -0.998 119.134 119.950 0.303 0.000 2.202 29 F HA -0.262 4.266 4.527 0.001 0.000 0.301 29 F C 2.547 178.528 175.800 0.303 0.000 1.082 29 F CA 1.555 59.705 58.000 0.250 0.000 1.313 29 F CB -1.083 38.049 39.000 0.221 0.000 1.024 29 F HN 0.039 nan 8.300 nan 0.000 0.495 30 Y N 0.340 120.856 120.300 0.360 0.000 2.220 30 Y HA 0.006 4.557 4.550 0.002 0.000 0.291 30 Y C 2.416 178.476 175.900 0.267 0.000 1.129 30 Y CA 1.282 59.560 58.100 0.298 0.000 1.161 30 Y CB -1.083 37.484 38.460 0.177 0.000 0.997 30 Y HN -0.038 nan 8.280 nan 0.000 0.522 31 G N 0.234 108.981 108.800 -0.087 0.000 2.516 31 G HA2 -0.255 3.707 3.960 0.002 0.000 0.221 31 G HA3 -0.255 3.707 3.960 0.002 0.000 0.221 31 G C 1.655 176.415 174.900 -0.233 0.000 1.107 31 G CA 0.793 45.765 45.100 -0.214 0.000 0.747 31 G HN 0.646 nan 8.290 nan 0.000 0.567 32 A N -0.577 122.137 122.820 -0.177 0.000 2.167 32 A HA 0.274 4.595 4.320 0.002 0.000 0.214 32 A C 1.411 178.730 177.584 -0.441 0.000 1.151 32 A CA 0.504 52.357 52.037 -0.308 0.000 0.735 32 A CB -0.180 18.600 19.000 -0.367 0.000 0.802 32 A HN 0.452 nan 8.150 nan 0.000 0.467 33 Y N -2.269 117.900 120.300 -0.217 0.000 2.660 33 Y HA 0.536 5.087 4.550 0.001 0.000 0.254 33 Y C 1.453 177.226 175.900 -0.212 0.000 1.176 33 Y CA 0.303 58.309 58.100 -0.158 0.000 1.195 33 Y CB 0.511 38.922 38.460 -0.082 0.000 1.190 33 Y HN 0.295 nan 8.280 nan 0.000 0.535 34 A N -1.051 121.656 122.820 -0.188 0.000 1.704 34 A HA 0.416 4.737 4.320 0.002 0.000 0.205 34 A C 1.698 179.217 177.584 -0.108 0.000 1.837 34 A CA 0.473 52.414 52.037 -0.159 0.000 1.364 34 A CB -0.880 17.940 19.000 -0.299 0.000 1.377 34 A HN 0.341 nan 8.150 nan 0.000 0.390 35 G N 0.234 108.950 108.800 -0.140 0.000 2.199 35 G HA2 0.159 4.120 3.960 0.002 0.000 0.364 35 G HA3 0.159 4.120 3.960 0.002 0.000 0.364 35 G C 0.923 175.783 174.900 -0.067 0.000 1.465 35 G CA 0.764 45.814 45.100 -0.084 0.000 1.049 35 G HN 0.370 nan 8.290 nan 0.000 0.522 36 L N -0.086 121.097 121.223 -0.067 0.000 2.408 36 L HA 0.199 4.540 4.340 0.002 0.000 0.215 36 L C 2.854 179.678 176.870 -0.077 0.000 1.081 36 L CA 0.686 55.491 54.840 -0.058 0.000 0.840 36 L CB -0.215 41.813 42.059 -0.051 0.000 1.002 36 L HN 0.569 nan 8.230 nan 0.000 0.468 37 G N -0.441 108.298 108.800 -0.102 0.000 2.882 37 G HA2 -0.108 3.853 3.960 0.002 0.000 0.206 37 G HA3 -0.108 3.853 3.960 0.002 0.000 0.206 37 G C 1.015 175.832 174.900 -0.138 0.000 1.155 37 G CA 0.369 45.396 45.100 -0.123 0.000 0.800 37 G HN 0.247 nan 8.290 nan 0.000 0.524 38 S N -0.034 115.594 115.700 -0.118 0.000 2.463 38 S HA 0.273 4.744 4.470 0.002 0.000 0.241 38 S C 1.809 176.357 174.600 -0.087 0.000 1.299 38 S CA 1.023 59.155 58.200 -0.112 0.000 0.979 38 S CB 0.503 63.660 63.200 -0.072 0.000 0.950 38 S HN 0.602 nan 8.310 nan 0.000 0.516 39 S N -1.212 114.454 115.700 -0.056 0.000 2.800 39 S HA 0.370 4.841 4.470 0.002 0.000 0.266 39 S C -0.067 174.520 174.600 -0.021 0.000 1.029 39 S CA -0.613 57.563 58.200 -0.040 0.000 1.302 39 S CB -0.519 62.657 63.200 -0.039 0.000 1.212 39 S HN 0.436 nan 8.310 nan 0.000 0.683 40 L N 0.000 121.214 121.223 -0.015 0.000 2.949 40 L HA 0.000 4.341 4.340 0.002 0.000 0.249 40 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 40 L CB 0.000 42.065 42.059 0.010 0.000 0.961 40 L HN 0.000 nan 8.230 nan 0.000 0.502