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 2hwn_1_D DATA FIRST_RESID 1 DATA SEQUENCE SHIQIPPGLT ELLQGYTVEV LRQQPPDLVD FAVEYFTRLR EAR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.560 174.600 -0.067 0.000 1.055 1 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 2 H N 0.724 119.793 119.070 -0.002 0.000 2.548 2 H HA 0.793 5.350 4.556 0.002 0.000 0.366 2 H C -0.565 174.761 175.328 -0.002 0.000 1.433 2 H CA -0.420 55.627 56.048 -0.002 0.000 1.443 2 H CB 0.623 30.384 29.762 -0.001 0.000 1.594 2 H HN 0.338 nan 8.280 nan 0.000 0.608 3 I N 0.871 121.525 120.570 0.141 0.000 2.533 3 I HA 0.110 4.281 4.170 0.002 0.000 0.290 3 I C -0.992 175.228 176.117 0.170 0.000 1.056 3 I CA -0.603 60.745 61.300 0.080 0.000 1.057 3 I CB 1.945 39.960 38.000 0.026 0.000 1.240 3 I HN 0.521 nan 8.210 nan 0.000 0.423 4 Q N 6.995 126.881 119.800 0.142 0.000 2.235 4 Q HA 0.505 4.846 4.340 0.002 0.000 0.250 4 Q C -0.877 175.153 176.000 0.050 0.000 0.909 4 Q CA -0.316 55.548 55.803 0.102 0.000 0.910 4 Q CB 2.124 30.919 28.738 0.096 0.000 1.223 4 Q HN 0.568 nan 8.270 nan 0.000 0.432 5 I N 4.694 125.287 120.570 0.038 0.000 2.312 5 I HA 0.237 4.409 4.170 0.002 0.000 0.290 5 I C -1.801 174.327 176.117 0.019 0.000 1.008 5 I CA -1.914 59.401 61.300 0.024 0.000 1.226 5 I CB 1.298 39.311 38.000 0.022 0.000 1.371 5 I HN 0.302 nan 8.210 nan 0.000 0.468 6 P HA 0.330 nan 4.420 nan 0.000 0.278 6 P C -2.564 174.744 177.300 0.014 0.000 1.238 6 P CA -1.351 61.756 63.100 0.011 0.000 0.794 6 P CB -0.158 31.546 31.700 0.005 0.000 0.955 7 P HA 0.108 nan 4.420 nan 0.000 0.271 7 P C 0.820 178.132 177.300 0.021 0.000 1.218 7 P CA 0.527 63.637 63.100 0.017 0.000 0.780 7 P CB 0.329 32.037 31.700 0.014 0.000 0.901 8 G N 1.032 109.849 108.800 0.028 0.000 2.199 8 G HA2 -0.320 3.641 3.960 0.002 0.000 0.254 8 G HA3 -0.320 3.641 3.960 0.002 0.000 0.254 8 G C 0.595 175.523 174.900 0.046 0.000 0.982 8 G CA 0.318 45.441 45.100 0.038 0.000 0.632 8 G HN 0.571 nan 8.290 nan 0.000 0.529 9 L N 1.170 122.414 121.223 0.035 0.000 2.017 9 L HA 0.132 4.473 4.340 0.002 0.000 0.208 9 L C 2.750 179.652 176.870 0.055 0.000 1.073 9 L CA 3.455 58.316 54.840 0.036 0.000 0.745 9 L CB -1.103 40.967 42.059 0.020 0.000 0.894 9 L HN 0.248 nan 8.230 nan 0.000 0.432 10 T N -0.496 114.089 114.554 0.051 0.000 2.746 10 T HA -0.177 4.175 4.350 0.002 0.000 0.267 10 T C 1.691 176.438 174.700 0.077 0.000 1.039 10 T CA 1.728 63.863 62.100 0.058 0.000 1.142 10 T CB -0.180 68.715 68.868 0.045 0.000 0.866 10 T HN 0.362 nan 8.240 nan 0.000 0.444 11 E N 0.939 121.184 120.200 0.076 0.000 2.077 11 E HA -0.035 4.316 4.350 0.002 0.000 0.193 11 E C 2.054 178.735 176.600 0.135 0.000 0.989 11 E CA 0.562 57.016 56.400 0.090 0.000 0.800 11 E CB -0.429 29.316 29.700 0.075 0.000 0.746 11 E HN 0.397 nan 8.360 nan 0.000 0.452 12 L N 0.233 121.547 121.223 0.152 0.000 2.017 12 L HA -0.195 4.146 4.340 0.002 0.000 0.208 12 L C 2.010 179.061 176.870 0.303 0.000 1.073 12 L CA 1.340 56.327 54.840 0.244 0.000 0.745 12 L CB -0.120 42.063 42.059 0.207 0.000 0.894 12 L HN 0.166 nan 8.230 nan 0.000 0.432 13 L N -0.605 120.748 121.223 0.216 0.000 2.046 13 L HA -0.213 4.129 4.340 0.002 0.000 0.208 13 L C 2.873 179.870 176.870 0.211 0.000 1.077 13 L CA 1.002 55.976 54.840 0.223 0.000 0.747 13 L CB -0.722 41.421 42.059 0.140 0.000 0.896 13 L HN 0.387 nan 8.230 nan 0.000 0.432 14 Q N -0.032 119.857 119.800 0.150 0.000 2.061 14 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 14 Q C 2.302 178.362 176.000 0.100 0.000 0.984 14 Q CA 1.865 57.731 55.803 0.105 0.000 0.846 14 Q CB -0.696 28.091 28.738 0.081 0.000 0.902 14 Q HN 0.592 nan 8.270 nan 0.000 0.421 15 G N -0.094 108.794 108.800 0.147 0.000 2.446 15 G HA2 -0.316 3.645 3.960 0.002 0.000 0.217 15 G HA3 -0.316 3.645 3.960 0.002 0.000 0.217 15 G C 1.382 176.290 174.900 0.014 0.000 1.168 15 G CA 1.012 46.206 45.100 0.157 0.000 0.771 15 G HN 0.427 nan 8.290 nan 0.000 0.551 16 Y N 1.826 122.019 120.300 -0.179 0.000 2.145 16 Y HA -0.131 4.420 4.550 0.001 0.000 0.286 16 Y C 3.073 178.836 175.900 -0.229 0.000 1.145 16 Y CA 2.302 60.073 58.100 -0.547 0.000 1.148 16 Y CB -0.498 37.785 38.460 -0.294 0.000 0.981 16 Y HN 0.186 nan 8.280 nan 0.000 0.507 17 T N 0.527 115.021 114.554 -0.101 0.000 2.746 17 T HA -0.193 4.158 4.350 0.002 0.000 0.267 17 T C 2.101 176.694 174.700 -0.177 0.000 1.039 17 T CA 2.120 64.135 62.100 -0.142 0.000 1.142 17 T CB -0.940 67.943 68.868 0.024 0.000 0.866 17 T HN 0.437 nan 8.240 nan 0.000 0.444 18 V N 0.713 120.560 119.914 -0.112 0.000 2.407 18 V HA -0.113 4.008 4.120 0.002 0.000 0.248 18 V C 2.320 178.333 176.094 -0.135 0.000 1.055 18 V CA 1.478 63.723 62.300 -0.092 0.000 1.049 18 V CB -0.654 31.148 31.823 -0.035 0.000 0.662 18 V HN 0.223 nan 8.190 nan 0.000 0.455 19 E N 0.780 120.873 120.200 -0.179 0.000 2.072 19 E HA -0.085 4.266 4.350 0.002 0.000 0.191 19 E C 2.419 178.821 176.600 -0.329 0.000 0.985 19 E CA 1.524 57.824 56.400 -0.168 0.000 0.801 19 E CB -0.652 29.017 29.700 -0.051 0.000 0.750 19 E HN 0.592 nan 8.360 nan 0.000 0.452 20 V N 1.291 120.932 119.914 -0.455 0.000 2.261 20 V HA -0.245 3.877 4.120 0.002 0.000 0.246 20 V C 2.395 178.290 176.094 -0.332 0.000 1.047 20 V CA 1.330 63.318 62.300 -0.521 0.000 1.015 20 V CB -0.447 31.055 31.823 -0.535 0.000 0.642 20 V HN 0.168 nan 8.190 nan 0.000 0.446 21 L N 0.206 121.289 121.223 -0.234 0.000 2.083 21 L HA -0.141 4.200 4.340 0.002 0.000 0.209 21 L C 2.822 179.607 176.870 -0.141 0.000 1.083 21 L CA 2.519 57.266 54.840 -0.155 0.000 0.752 21 L CB -1.396 40.598 42.059 -0.108 0.000 0.899 21 L HN 0.430 nan 8.230 nan 0.000 0.433 22 R N -0.687 119.725 120.500 -0.147 0.000 2.052 22 R HA -0.045 4.296 4.340 0.002 0.000 0.226 22 R C 2.066 178.283 176.300 -0.138 0.000 1.145 22 R CA 1.379 57.409 56.100 -0.116 0.000 0.952 22 R CB -1.194 29.054 30.300 -0.087 0.000 0.847 22 R HN 0.525 nan 8.270 nan 0.000 0.431 23 Q N 0.129 119.812 119.800 -0.195 0.000 2.230 23 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 23 Q C -0.256 175.602 176.000 -0.236 0.000 0.963 23 Q CA 0.537 56.212 55.803 -0.214 0.000 0.866 23 Q CB 0.303 28.871 28.738 -0.284 0.000 0.931 23 Q HN 0.699 nan 8.270 nan 0.000 0.452 24 Q N 0.967 120.603 119.800 -0.274 0.000 2.454 24 Q HA -0.135 4.206 4.340 0.002 0.000 0.341 24 Q C -2.284 173.568 176.000 -0.247 0.000 1.437 24 Q CA -0.172 55.492 55.803 -0.232 0.000 0.935 24 Q CB -1.316 27.335 28.738 -0.146 0.000 1.164 24 Q HN 0.368 nan 8.270 nan 0.000 0.373 25 P HA 0.065 nan 4.420 nan 0.000 0.272 25 P C -1.682 175.527 177.300 -0.152 0.000 1.223 25 P CA -1.031 61.886 63.100 -0.304 0.000 0.784 25 P CB 0.465 31.838 31.700 -0.544 0.000 0.923 26 P HA 0.015 nan 4.420 nan 0.000 0.224 26 P C -0.006 177.293 177.300 -0.002 0.000 1.157 26 P CA 1.216 64.295 63.100 -0.034 0.000 0.799 26 P CB 0.577 32.267 31.700 -0.016 0.000 0.809 27 D N -0.247 120.169 120.400 0.027 0.000 2.620 27 D HA 0.172 4.813 4.640 0.002 0.000 0.252 27 D C 1.138 177.517 176.300 0.132 0.000 1.207 27 D CA -0.429 53.613 54.000 0.070 0.000 0.884 27 D CB 1.757 42.604 40.800 0.079 0.000 1.262 27 D HN -0.182 nan 8.370 nan 0.000 0.552 28 L N 2.581 123.888 121.223 0.139 0.000 2.109 28 L HA -0.086 4.255 4.340 0.002 0.000 0.207 28 L C 2.332 179.397 176.870 0.325 0.000 1.086 28 L CA 0.641 55.628 54.840 0.245 0.000 0.760 28 L CB -0.113 42.072 42.059 0.210 0.000 0.910 28 L HN 0.324 nan 8.230 nan 0.000 0.437 29 V N -0.241 119.798 119.914 0.207 0.000 2.307 29 V HA -0.259 3.862 4.120 0.002 0.000 0.245 29 V C 2.154 178.353 176.094 0.175 0.000 1.045 29 V CA 1.812 64.212 62.300 0.167 0.000 1.024 29 V CB -0.468 31.416 31.823 0.103 0.000 0.651 29 V HN 0.396 nan 8.190 nan 0.000 0.449 30 D N -0.302 120.198 120.400 0.166 0.000 2.104 30 D HA -0.212 4.429 4.640 0.002 0.000 0.194 30 D C 1.901 178.326 176.300 0.210 0.000 0.994 30 D CA 1.503 55.597 54.000 0.157 0.000 0.830 30 D CB -0.365 40.516 40.800 0.136 0.000 0.959 30 D HN 0.437 nan 8.370 nan 0.000 0.452 31 F N 1.541 121.565 119.950 0.124 0.000 2.171 31 F HA -0.131 4.398 4.527 0.002 0.000 0.300 31 F C 2.187 178.134 175.800 0.246 0.000 1.090 31 F CA 1.362 59.448 58.000 0.145 0.000 1.293 31 F CB -0.332 38.723 39.000 0.091 0.000 1.013 31 F HN -0.066 nan 8.300 nan 0.000 0.486 32 A N -0.143 122.841 122.820 0.274 0.000 1.877 32 A HA -0.144 4.177 4.320 0.002 0.000 0.216 32 A C 2.340 180.044 177.584 0.200 0.000 1.186 32 A CA 2.085 54.246 52.037 0.206 0.000 0.620 32 A CB -1.404 17.694 19.000 0.163 0.000 0.822 32 A HN 0.256 nan 8.150 nan 0.000 0.443 33 V N 0.112 120.112 119.914 0.144 0.000 2.287 33 V HA -0.308 3.813 4.120 0.002 0.000 0.248 33 V C 2.440 178.568 176.094 0.057 0.000 1.053 33 V CA 2.482 64.849 62.300 0.112 0.000 1.027 33 V CB -0.979 30.890 31.823 0.076 0.000 0.646 33 V HN 0.672 nan 8.190 nan 0.000 0.447 34 E N -0.989 119.212 120.200 0.001 0.000 2.051 34 E HA -0.255 4.096 4.350 0.002 0.000 0.192 34 E C 2.094 178.610 176.600 -0.140 0.000 0.991 34 E CA 1.792 58.162 56.400 -0.050 0.000 0.799 34 E CB -0.345 29.340 29.700 -0.025 0.000 0.748 34 E HN 0.749 nan 8.360 nan 0.000 0.449 35 Y N 0.285 120.311 120.300 -0.457 0.000 2.114 35 Y HA -0.270 4.281 4.550 0.002 0.000 0.284 35 Y C 1.815 177.461 175.900 -0.425 0.000 1.143 35 Y CA 1.660 59.401 58.100 -0.598 0.000 1.135 35 Y CB -0.184 37.676 38.460 -1.000 0.000 0.980 35 Y HN -0.048 nan 8.280 nan 0.000 0.499 36 F N -0.378 119.513 119.950 -0.098 0.000 2.259 36 F HA -0.131 4.396 4.527 0.000 0.000 0.298 36 F C 2.454 178.163 175.800 -0.152 0.000 1.088 36 F CA 1.628 59.542 58.000 -0.144 0.000 1.358 36 F CB -1.108 37.868 39.000 -0.040 0.000 1.040 36 F HN -0.040 nan 8.300 nan 0.000 0.505 37 T N -0.161 114.411 114.554 0.031 0.000 2.746 37 T HA -0.150 4.202 4.350 0.002 0.000 0.267 37 T C 2.135 176.799 174.700 -0.061 0.000 1.039 37 T CA 1.216 63.313 62.100 -0.006 0.000 1.142 37 T CB -0.189 68.679 68.868 -0.001 0.000 0.866 37 T HN 0.183 nan 8.240 nan 0.000 0.444 38 R N 0.458 120.885 120.500 -0.122 0.000 2.081 38 R HA 0.061 4.402 4.340 0.002 0.000 0.235 38 R C 2.497 178.699 176.300 -0.164 0.000 1.131 38 R CA 0.921 56.938 56.100 -0.139 0.000 0.960 38 R CB -0.569 29.633 30.300 -0.164 0.000 0.856 38 R HN 0.352 nan 8.270 nan 0.000 0.436 39 L N 0.343 121.416 121.223 -0.250 0.000 2.012 39 L HA -0.232 4.109 4.340 0.002 0.000 0.210 39 L C 2.886 179.702 176.870 -0.089 0.000 1.073 39 L CA 1.467 56.181 54.840 -0.209 0.000 0.748 39 L CB -0.444 41.460 42.059 -0.257 0.000 0.891 39 L HN 0.238 nan 8.230 nan 0.000 0.431 40 R N 0.402 120.871 120.500 -0.051 0.000 2.081 40 R HA -0.197 4.145 4.340 0.002 0.000 0.235 40 R C 2.039 178.321 176.300 -0.030 0.000 1.131 40 R CA 1.754 57.839 56.100 -0.024 0.000 0.960 40 R CB -0.120 30.175 30.300 -0.008 0.000 0.856 40 R HN 0.447 nan 8.270 nan 0.000 0.436 41 E N -0.379 119.798 120.200 -0.038 0.000 2.150 41 E HA -0.142 4.210 4.350 0.002 0.000 0.193 41 E C 1.721 178.301 176.600 -0.033 0.000 0.985 41 E CA 1.043 57.423 56.400 -0.032 0.000 0.814 41 E CB -0.004 29.676 29.700 -0.034 0.000 0.752 41 E HN 0.441 nan 8.360 nan 0.000 0.466 42 A N 1.942 124.734 122.820 -0.046 0.000 2.119 42 A HA -0.069 4.252 4.320 0.002 0.000 0.216 42 A C 1.425 178.991 177.584 -0.030 0.000 1.152 42 A CA 0.091 52.103 52.037 -0.041 0.000 0.708 42 A CB -0.377 18.589 19.000 -0.057 0.000 0.805 42 A HN 0.145 nan 8.150 nan 0.000 0.460 43 R N 0.000 120.483 120.500 -0.028 0.000 2.786 43 R HA 0.000 4.341 4.340 0.002 0.000 0.208 43 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 43 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 43 R HN 0.000 nan 8.270 nan 0.000 0.535