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 3a0b_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 0.000 176.265 176.300 -0.058 0.000 0.893 7 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 7 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 8 I N 5.083 125.609 120.570 -0.074 0.000 2.906 8 I HA 0.038 4.208 4.170 0.000 0.000 0.302 8 I C -1.547 174.486 176.117 -0.139 0.000 1.220 8 I CA -1.459 59.771 61.300 -0.117 0.000 1.441 8 I CB -0.667 37.264 38.000 -0.115 0.000 1.336 8 I HN 0.016 nan 8.210 nan 0.000 0.565 9 P HA -0.023 nan 4.420 nan 0.000 0.253 9 P C 1.111 178.308 177.300 -0.171 0.000 1.170 9 P CA 0.099 63.060 63.100 -0.232 0.000 0.806 9 P CB 0.249 31.621 31.700 -0.547 0.000 0.775 10 L N 2.011 123.214 121.223 -0.033 0.000 2.151 10 L HA -0.202 4.138 4.340 0.000 0.000 0.215 10 L C 2.364 179.280 176.870 0.076 0.000 1.084 10 L CA 1.861 56.711 54.840 0.016 0.000 0.764 10 L CB -1.274 40.815 42.059 0.049 0.000 0.891 10 L HN 0.461 nan 8.230 nan 0.000 0.435 11 W N 1.448 122.743 121.300 -0.008 0.000 2.380 11 W HA -0.120 4.540 4.660 0.000 0.000 0.317 11 W C 2.127 178.640 176.519 -0.010 0.000 1.196 11 W CA 0.724 58.064 57.345 -0.009 0.000 1.307 11 W CB -0.959 28.496 29.460 -0.008 0.000 1.157 11 W HN -0.102 nan 8.180 nan 0.000 0.483 12 I N 1.576 121.689 120.570 -0.762 0.000 2.530 12 I HA -0.263 3.907 4.170 0.000 0.000 0.257 12 I C 1.980 177.982 176.117 -0.191 0.000 1.179 12 I CA 1.454 62.398 61.300 -0.593 0.000 1.440 12 I CB -0.390 37.128 38.000 -0.803 0.000 1.087 12 I HN -0.031 nan 8.210 nan 0.000 0.440 13 V N 0.429 120.266 119.914 -0.129 0.000 2.515 13 V HA -0.185 3.935 4.120 0.000 0.000 0.250 13 V C 2.503 178.590 176.094 -0.012 0.000 1.058 13 V CA 1.660 63.922 62.300 -0.063 0.000 1.064 13 V CB -1.126 30.671 31.823 -0.044 0.000 0.675 13 V HN 0.472 nan 8.190 nan 0.000 0.461 14 A N -0.103 122.739 122.820 0.036 0.000 2.081 14 A HA -0.003 4.317 4.320 0.000 0.000 0.214 14 A C 2.281 179.910 177.584 0.074 0.000 1.158 14 A CA 1.541 53.615 52.037 0.061 0.000 0.724 14 A CB -0.449 18.604 19.000 0.089 0.000 0.826 14 A HN 0.477 nan 8.150 nan 0.000 0.463 15 T N -0.794 113.827 114.554 0.112 0.000 2.939 15 T HA -0.009 4.341 4.350 0.000 0.000 0.254 15 T C 1.848 176.577 174.700 0.050 0.000 1.041 15 T CA 1.206 63.373 62.100 0.111 0.000 1.142 15 T CB -0.157 68.841 68.868 0.217 0.000 0.874 15 T HN 0.099 nan 8.240 nan 0.000 0.452 16 V N 1.999 121.925 119.914 0.019 0.000 2.407 16 V HA -0.150 3.970 4.120 0.000 0.000 0.248 16 V C 2.863 178.951 176.094 -0.010 0.000 1.055 16 V CA 1.816 64.113 62.300 -0.005 0.000 1.049 16 V CB -1.103 30.701 31.823 -0.031 0.000 0.662 16 V HN 0.520 nan 8.190 nan 0.000 0.455 17 A N 0.603 123.416 122.820 -0.010 0.000 1.872 17 A HA 0.025 4.345 4.320 0.000 0.000 0.214 17 A C 2.332 179.903 177.584 -0.021 0.000 1.187 17 A CA 1.409 53.436 52.037 -0.018 0.000 0.614 17 A CB -1.225 17.765 19.000 -0.016 0.000 0.826 17 A HN 0.539 nan 8.150 nan 0.000 0.442 18 G N -1.121 107.673 108.800 -0.009 0.000 2.615 18 G HA2 -0.072 3.888 3.960 0.000 0.000 0.213 18 G HA3 -0.072 3.888 3.960 0.000 0.000 0.213 18 G C 1.131 176.014 174.900 -0.028 0.000 1.135 18 G CA 1.058 46.148 45.100 -0.017 0.000 0.772 18 G HN 0.391 nan 8.290 nan 0.000 0.542 19 M N -0.293 119.291 119.600 -0.027 0.000 2.653 19 M HA 0.190 4.670 4.480 0.000 0.000 0.259 19 M C 2.679 178.948 176.300 -0.053 0.000 1.244 19 M CA 0.871 56.151 55.300 -0.033 0.000 1.163 19 M CB -0.700 31.890 32.600 -0.017 0.000 1.309 19 M HN 0.195 nan 8.290 nan 0.000 0.509 20 G N 0.809 109.578 108.800 -0.051 0.000 2.476 20 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 20 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 20 G C 1.606 176.443 174.900 -0.106 0.000 1.164 20 G CA 1.434 46.495 45.100 -0.064 0.000 0.768 20 G HN 0.334 nan 8.290 nan 0.000 0.560 21 V N 0.551 120.397 119.914 -0.114 0.000 2.302 21 V HA 0.084 4.204 4.120 0.000 0.000 0.243 21 V C 2.515 178.496 176.094 -0.188 0.000 1.036 21 V CA 1.409 63.607 62.300 -0.169 0.000 1.020 21 V CB -0.298 31.442 31.823 -0.138 0.000 0.657 21 V HN 0.388 nan 8.190 nan 0.000 0.453 22 I N -0.376 120.114 120.570 -0.133 0.000 2.399 22 I HA -0.211 3.959 4.170 0.000 0.000 0.254 22 I C 2.303 178.350 176.117 -0.116 0.000 1.146 22 I CA 2.025 63.252 61.300 -0.121 0.000 1.412 22 I CB 0.144 38.099 38.000 -0.075 0.000 1.076 22 I HN 0.341 nan 8.210 nan 0.000 0.432 23 V N -0.318 119.533 119.914 -0.106 0.000 2.795 23 V HA -0.097 4.023 4.120 0.000 0.000 0.243 23 V C 1.958 177.992 176.094 -0.100 0.000 1.069 23 V CA 0.881 63.135 62.300 -0.078 0.000 1.089 23 V CB 0.454 32.247 31.823 -0.050 0.000 0.756 23 V HN 0.204 nan 8.190 nan 0.000 0.471 24 I N 0.684 121.151 120.570 -0.172 0.000 2.252 24 I HA -0.119 4.051 4.170 0.000 0.000 0.245 24 I C 2.448 178.277 176.117 -0.480 0.000 1.102 24 I CA 2.137 63.282 61.300 -0.257 0.000 1.385 24 I CB -0.348 37.448 38.000 -0.339 0.000 1.064 24 I HN 0.348 nan 8.210 nan 0.000 0.414 25 V N -1.342 118.250 119.914 -0.536 0.000 2.913 25 V HA -0.031 4.089 4.120 0.000 0.000 0.260 25 V C 2.149 178.135 176.094 -0.181 0.000 1.098 25 V CA 1.740 63.730 62.300 -0.517 0.000 1.121 25 V CB -1.647 29.880 31.823 -0.493 0.000 0.714 25 V HN 0.361 nan 8.190 nan 0.000 0.487 26 G N -0.065 108.680 108.800 -0.092 0.000 2.430 26 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 26 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 26 G C 1.484 176.513 174.900 0.216 0.000 1.146 26 G CA 0.800 45.937 45.100 0.061 0.000 0.793 26 G HN 0.508 nan 8.290 nan 0.000 0.537 27 L N -0.542 120.811 121.223 0.217 0.000 2.072 27 L HA 0.073 4.413 4.340 0.000 0.000 0.205 27 L C 2.645 179.806 176.870 0.484 0.000 1.079 27 L CA 0.523 55.541 54.840 0.297 0.000 0.752 27 L CB -0.300 41.919 42.059 0.267 0.000 0.906 27 L HN 0.081 nan 8.230 nan 0.000 0.436 28 F N -0.149 119.908 119.950 0.179 0.000 2.043 28 F HA -0.273 4.254 4.527 0.000 0.000 0.297 28 F C 2.345 178.338 175.800 0.322 0.000 1.121 28 F CA 1.403 59.535 58.000 0.220 0.000 1.199 28 F CB -1.229 37.892 39.000 0.203 0.000 0.968 28 F HN -0.041 nan 8.300 nan 0.000 0.478 29 F N -1.894 118.207 119.950 0.252 0.000 2.333 29 F HA -0.272 4.255 4.527 0.000 0.000 0.300 29 F C 2.421 178.276 175.800 0.092 0.000 1.083 29 F CA 0.724 58.786 58.000 0.104 0.000 1.395 29 F CB -0.470 38.592 39.000 0.103 0.000 1.056 29 F HN 0.062 nan 8.300 nan 0.000 0.529 30 Y N 0.353 120.797 120.300 0.240 0.000 2.176 30 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 30 Y C 2.399 178.358 175.900 0.099 0.000 1.122 30 Y CA 1.218 59.439 58.100 0.203 0.000 1.128 30 Y CB -1.005 37.566 38.460 0.185 0.000 1.005 30 Y HN -0.102 nan 8.280 nan 0.000 0.509 31 G N 0.171 109.144 108.800 0.289 0.000 2.621 31 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 31 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 31 G C 1.277 176.095 174.900 -0.136 0.000 1.127 31 G CA 0.710 45.856 45.100 0.077 0.000 0.747 31 G HN 0.636 nan 8.290 nan 0.000 0.561 32 A N -1.075 121.593 122.820 -0.253 0.000 2.348 32 A HA 0.504 4.824 4.320 0.000 0.000 0.224 32 A C 1.204 178.505 177.584 -0.472 0.000 1.227 32 A CA -0.122 51.680 52.037 -0.392 0.000 0.885 32 A CB 0.158 18.825 19.000 -0.555 0.000 0.933 32 A HN 0.459 nan 8.150 nan 0.000 0.506 33 Y N -2.273 117.861 120.300 -0.276 0.000 2.557 33 Y HA 0.454 5.004 4.550 0.000 0.000 0.247 33 Y C 1.432 177.143 175.900 -0.315 0.000 1.164 33 Y CA 0.361 58.297 58.100 -0.274 0.000 1.218 33 Y CB 0.941 39.243 38.460 -0.263 0.000 1.210 33 Y HN 0.342 nan 8.280 nan 0.000 0.529 34 A N -1.047 121.642 122.820 -0.218 0.000 2.679 34 A HA 0.315 4.635 4.320 0.000 0.000 0.168 34 A C 1.288 178.816 177.584 -0.094 0.000 1.561 34 A CA 0.313 52.250 52.037 -0.166 0.000 1.139 34 A CB -0.888 17.967 19.000 -0.242 0.000 1.395 34 A HN 0.304 nan 8.150 nan 0.000 0.483 35 G N -0.141 108.595 108.800 -0.107 0.000 2.332 35 G HA2 0.202 4.162 3.960 0.000 0.000 0.311 35 G HA3 0.202 4.162 3.960 0.000 0.000 0.311 35 G C 0.987 175.864 174.900 -0.037 0.000 1.392 35 G CA 0.429 45.501 45.100 -0.047 0.000 1.110 35 G HN 0.564 nan 8.290 nan 0.000 0.594 36 L N -0.714 120.488 121.223 -0.035 0.000 2.307 36 L HA 0.221 4.561 4.340 0.000 0.000 0.211 36 L C 2.231 179.077 176.870 -0.041 0.000 1.099 36 L CA 0.884 55.706 54.840 -0.030 0.000 0.816 36 L CB -0.128 41.914 42.059 -0.027 0.000 0.952 36 L HN 0.554 nan 8.230 nan 0.000 0.455 37 G N -0.439 108.326 108.800 -0.058 0.000 3.678 37 G HA2 0.151 4.111 3.960 0.000 0.000 0.287 37 G HA3 0.151 4.111 3.960 0.000 0.000 0.287 37 G C 0.178 175.031 174.900 -0.079 0.000 1.280 37 G CA -0.206 44.853 45.100 -0.068 0.000 1.118 37 G HN 0.262 nan 8.290 nan 0.000 0.563 38 S N -0.272 115.389 115.700 -0.064 0.000 2.652 38 S HA 0.325 4.795 4.470 0.000 0.000 0.267 38 S C 1.507 176.083 174.600 -0.039 0.000 1.201 38 S CA -0.085 58.081 58.200 -0.057 0.000 0.996 38 S CB 1.257 64.431 63.200 -0.044 0.000 1.054 38 S HN 0.354 nan 8.310 nan 0.000 0.561 39 S N -0.589 115.098 115.700 -0.021 0.000 2.540 39 S HA 0.301 4.771 4.470 0.000 0.000 0.218 39 S C 0.177 174.769 174.600 -0.012 0.000 0.977 39 S CA -0.299 57.891 58.200 -0.016 0.000 0.918 39 S CB -0.275 62.921 63.200 -0.005 0.000 0.806 39 S HN 0.299 nan 8.310 nan 0.000 0.496 40 L N 0.000 121.215 121.223 -0.013 0.000 2.949 40 L HA 0.000 4.340 4.340 0.000 0.000 0.249 40 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 40 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 40 L HN 0.000 nan 8.230 nan 0.000 0.502