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 1ufi_1_B DATA FIRST_RESID 5 DATA SEQUENCE PVPSFGEAMA YFAMVKRYLT SFPIDDRVQS HILHLEHDLV HVTRKN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.323 177.300 0.038 0.000 1.155 5 P CA 0.000 63.116 63.100 0.026 0.000 0.800 5 P CB 0.000 31.717 31.700 0.028 0.000 0.726 6 V N 4.007 123.946 119.914 0.042 0.000 2.508 6 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 6 V C -1.456 174.685 176.094 0.078 0.000 1.041 6 V CA -0.729 61.604 62.300 0.055 0.000 1.016 6 V CB 0.238 32.090 31.823 0.047 0.000 0.984 6 V HN 0.527 nan 8.190 nan 0.000 0.478 7 P HA 0.141 nan 4.420 nan 0.000 0.268 7 P C 0.038 177.403 177.300 0.109 0.000 1.208 7 P CA -0.119 63.067 63.100 0.144 0.000 0.777 7 P CB 0.260 32.104 31.700 0.240 0.000 0.875 8 S N 1.016 116.767 115.700 0.086 0.000 2.589 8 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 8 S C 0.974 175.650 174.600 0.126 0.000 1.342 8 S CA -0.483 57.774 58.200 0.095 0.000 1.005 8 S CB -0.032 63.206 63.200 0.063 0.000 0.909 8 S HN 0.410 nan 8.310 nan 0.000 0.555 9 F N 2.139 122.096 119.950 0.012 0.000 2.091 9 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 9 F C 2.265 178.068 175.800 0.004 0.000 1.103 9 F CA 2.033 60.038 58.000 0.008 0.000 1.228 9 F CB -1.202 37.795 39.000 -0.005 0.000 0.984 9 F HN 0.745 nan 8.300 nan 0.000 0.477 10 G N -0.423 108.303 108.800 -0.124 0.000 2.459 10 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 10 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 10 G C 1.558 176.315 174.900 -0.238 0.000 1.183 10 G CA 0.978 45.940 45.100 -0.229 0.000 0.776 10 G HN 0.467 nan 8.290 nan 0.000 0.552 11 E N 0.412 120.505 120.200 -0.178 0.000 2.058 11 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 11 E C 2.947 179.388 176.600 -0.265 0.000 0.997 11 E CA 0.953 57.171 56.400 -0.303 0.000 0.801 11 E CB -0.257 29.326 29.700 -0.194 0.000 0.746 11 E HN 0.396 nan 8.360 nan 0.000 0.450 12 A N 0.969 123.764 122.820 -0.042 0.000 1.892 12 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 12 A C 2.108 179.701 177.584 0.015 0.000 1.188 12 A CA 1.782 53.871 52.037 0.087 0.000 0.631 12 A CB -0.412 18.626 19.000 0.064 0.000 0.822 12 A HN 0.155 nan 8.150 nan 0.000 0.447 13 M N -0.581 118.890 119.600 -0.215 0.000 2.175 13 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 13 M C 2.464 178.739 176.300 -0.042 0.000 1.063 13 M CA 1.321 56.515 55.300 -0.176 0.000 1.119 13 M CB -1.694 30.653 32.600 -0.421 0.000 1.377 13 M HN 0.494 nan 8.290 nan 0.000 0.415 14 A N -0.828 121.908 122.820 -0.139 0.000 1.873 14 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 14 A C 2.122 179.679 177.584 -0.045 0.000 1.186 14 A CA 1.295 53.249 52.037 -0.137 0.000 0.616 14 A CB -1.093 17.748 19.000 -0.264 0.000 0.823 14 A HN 0.484 nan 8.150 nan 0.000 0.442 15 Y N -2.169 118.145 120.300 0.023 0.000 2.181 15 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 15 Y C 2.263 178.192 175.900 0.049 0.000 1.146 15 Y CA 1.281 59.398 58.100 0.029 0.000 1.164 15 Y CB -0.372 38.112 38.460 0.039 0.000 0.982 15 Y HN 0.416 nan 8.280 nan 0.000 0.515 16 F N 0.545 120.581 119.950 0.143 0.000 2.134 16 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 16 F C 2.360 178.201 175.800 0.068 0.000 1.097 16 F CA 1.134 59.186 58.000 0.087 0.000 1.264 16 F CB -0.633 38.400 39.000 0.055 0.000 1.001 16 F HN -0.017 nan 8.300 nan 0.000 0.479 17 A N 0.469 123.335 122.820 0.076 0.000 1.892 17 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 17 A C 2.322 179.862 177.584 -0.073 0.000 1.188 17 A CA 2.273 54.308 52.037 -0.003 0.000 0.631 17 A CB -0.837 18.185 19.000 0.037 0.000 0.822 17 A HN 0.527 nan 8.150 nan 0.000 0.447 18 M N -1.066 118.518 119.600 -0.027 0.000 2.200 18 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 18 M C 2.108 178.401 176.300 -0.011 0.000 1.066 18 M CA 1.059 56.361 55.300 0.003 0.000 1.127 18 M CB -0.318 32.310 32.600 0.047 0.000 1.379 18 M HN 0.261 nan 8.290 nan 0.000 0.420 19 V N 0.812 120.675 119.914 -0.085 0.000 2.332 19 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 19 V C 2.342 178.353 176.094 -0.137 0.000 1.055 19 V CA 1.897 64.130 62.300 -0.111 0.000 1.038 19 V CB -0.728 30.980 31.823 -0.192 0.000 0.651 19 V HN 0.474 nan 8.190 nan 0.000 0.450 20 K N -0.370 119.823 120.400 -0.346 0.000 2.025 20 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 20 K C 2.477 179.035 176.600 -0.071 0.000 1.049 20 K CA 1.013 57.140 56.287 -0.267 0.000 0.933 20 K CB -0.085 32.201 32.500 -0.357 0.000 0.714 20 K HN 0.207 nan 8.250 nan 0.000 0.438 21 R N -0.036 120.439 120.500 -0.042 0.000 2.103 21 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 21 R C 2.249 178.574 176.300 0.043 0.000 1.142 21 R CA 1.562 57.662 56.100 -0.000 0.000 0.960 21 R CB -1.004 29.301 30.300 0.010 0.000 0.858 21 R HN 0.407 nan 8.270 nan 0.000 0.439 22 Y N 1.102 121.390 120.300 -0.019 0.000 2.070 22 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 22 Y C 2.179 178.172 175.900 0.156 0.000 1.148 22 Y CA 1.440 59.570 58.100 0.051 0.000 1.125 22 Y CB -0.529 37.967 38.460 0.060 0.000 0.975 22 Y HN -0.085 nan 8.280 nan 0.000 0.492 23 L N 0.279 121.587 121.223 0.141 0.000 2.079 23 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 23 L C 2.568 179.488 176.870 0.084 0.000 1.081 23 L CA 2.652 57.551 54.840 0.099 0.000 0.752 23 L CB -1.537 40.575 42.059 0.088 0.000 0.896 23 L HN 0.605 nan 8.230 nan 0.000 0.433 24 T N -4.599 109.965 114.554 0.017 0.000 3.113 24 T HA -0.046 4.304 4.350 -0.000 0.000 0.256 24 T C 1.813 176.478 174.700 -0.059 0.000 1.131 24 T CA 0.733 62.830 62.100 -0.005 0.000 1.074 24 T CB -0.514 68.346 68.868 -0.014 0.000 0.944 24 T HN 0.422 nan 8.240 nan 0.000 0.516 25 S N -0.039 115.574 115.700 -0.146 0.000 2.561 25 S HA 0.233 4.703 4.470 -0.000 0.000 0.225 25 S C 0.125 174.436 174.600 -0.481 0.000 0.977 25 S CA -0.605 57.407 58.200 -0.312 0.000 0.926 25 S CB -0.750 62.200 63.200 -0.417 0.000 0.769 25 S HN 0.464 nan 8.310 nan 0.000 0.533 26 F N 2.236 122.072 119.950 -0.191 0.000 2.440 26 F HA 0.569 5.096 4.527 0.000 0.000 0.328 26 F C -2.458 173.283 175.800 -0.099 0.000 1.070 26 F CA -2.818 55.093 58.000 -0.148 0.000 1.011 26 F CB 0.461 39.359 39.000 -0.169 0.000 1.226 26 F HN -0.112 nan 8.300 nan 0.000 0.491 27 P HA 0.231 nan 4.420 nan 0.000 0.276 27 P C -0.869 176.470 177.300 0.065 0.000 1.264 27 P CA 0.057 63.194 63.100 0.061 0.000 0.769 27 P CB 0.101 31.826 31.700 0.041 0.000 0.840 28 I N -0.553 120.037 120.570 0.034 0.000 2.693 28 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 28 I C -0.051 176.057 176.117 -0.014 0.000 1.025 28 I CA -1.034 60.270 61.300 0.006 0.000 1.086 28 I CB 2.180 40.181 38.000 0.003 0.000 1.268 28 I HN 0.051 nan 8.210 nan 0.000 0.440 29 D N 1.558 121.940 120.400 -0.030 0.000 2.511 29 D HA 0.211 4.851 4.640 -0.000 0.000 0.283 29 D C 0.570 176.833 176.300 -0.062 0.000 1.198 29 D CA -0.047 53.930 54.000 -0.039 0.000 1.097 29 D CB 0.840 41.621 40.800 -0.032 0.000 1.160 29 D HN 0.643 nan 8.370 nan 0.000 0.589 30 D N -0.811 119.548 120.400 -0.068 0.000 2.234 30 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 30 D C 1.754 177.966 176.300 -0.146 0.000 0.962 30 D CA 0.473 54.422 54.000 -0.085 0.000 0.855 30 D CB -0.018 40.745 40.800 -0.062 0.000 0.951 30 D HN 0.176 nan 8.370 nan 0.000 0.500 31 R N 0.598 120.995 120.500 -0.171 0.000 2.070 31 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 31 R C 2.021 178.009 176.300 -0.520 0.000 1.137 31 R CA 1.024 56.935 56.100 -0.316 0.000 0.945 31 R CB -0.256 29.914 30.300 -0.217 0.000 0.845 31 R HN -0.015 nan 8.270 nan 0.000 0.430 32 V N 1.020 120.769 119.914 -0.275 0.000 2.343 32 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 32 V C 2.304 178.321 176.094 -0.129 0.000 1.051 32 V CA 1.864 64.066 62.300 -0.163 0.000 1.036 32 V CB -0.519 31.280 31.823 -0.040 0.000 0.654 32 V HN 0.430 nan 8.190 nan 0.000 0.451 33 Q N 0.386 120.113 119.800 -0.122 0.000 2.096 33 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 33 Q C 2.481 178.403 176.000 -0.129 0.000 0.982 33 Q CA 2.268 58.022 55.803 -0.083 0.000 0.850 33 Q CB -0.300 28.400 28.738 -0.062 0.000 0.901 33 Q HN 0.828 nan 8.270 nan 0.000 0.422 34 S N -0.916 114.638 115.700 -0.244 0.000 2.402 34 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 34 S C 1.476 175.779 174.600 -0.496 0.000 1.021 34 S CA 1.146 59.110 58.200 -0.392 0.000 0.974 34 S CB -0.526 62.454 63.200 -0.367 0.000 0.800 34 S HN 0.509 nan 8.310 nan 0.000 0.484 35 H N 1.066 120.002 119.070 -0.223 0.000 2.389 35 H HA 0.118 4.674 4.556 -0.000 0.000 0.299 35 H C 2.017 177.362 175.328 0.028 0.000 1.081 35 H CA 1.307 57.310 56.048 -0.075 0.000 1.345 35 H CB -0.221 29.554 29.762 0.022 0.000 1.393 35 H HN 0.360 nan 8.280 nan 0.000 0.520 36 I N 0.749 121.418 120.570 0.165 0.000 2.127 36 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 36 I C 2.099 178.375 176.117 0.264 0.000 1.075 36 I CA 1.283 62.736 61.300 0.256 0.000 1.334 36 I CB -0.247 37.857 38.000 0.174 0.000 1.040 36 I HN 0.218 nan 8.210 nan 0.000 0.405 37 L N -0.356 120.926 121.223 0.099 0.000 2.093 37 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 37 L C 2.756 179.717 176.870 0.152 0.000 1.085 37 L CA 1.062 55.958 54.840 0.093 0.000 0.755 37 L CB -0.889 41.173 42.059 0.005 0.000 0.904 37 L HN 0.321 nan 8.230 nan 0.000 0.435 38 H N -0.655 118.488 119.070 0.121 0.000 2.319 38 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 38 H C 2.106 177.494 175.328 0.100 0.000 1.092 38 H CA 1.495 57.599 56.048 0.094 0.000 1.302 38 H CB -0.392 29.428 29.762 0.096 0.000 1.373 38 H HN 0.151 nan 8.280 nan 0.000 0.497 39 L N 0.997 122.349 121.223 0.214 0.000 2.156 39 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 39 L C 2.426 179.180 176.870 -0.193 0.000 1.095 39 L CA 1.428 56.308 54.840 0.066 0.000 0.770 39 L CB -0.415 41.733 42.059 0.149 0.000 0.914 39 L HN 0.211 nan 8.230 nan 0.000 0.439 40 E N -1.640 118.407 120.200 -0.256 0.000 2.077 40 E HA -0.320 4.030 4.350 -0.000 0.000 0.193 40 E C 2.135 178.666 176.600 -0.115 0.000 0.989 40 E CA 1.304 57.440 56.400 -0.441 0.000 0.800 40 E CB -0.090 29.521 29.700 -0.148 0.000 0.746 40 E HN 0.680 nan 8.360 nan 0.000 0.452 41 H N 0.727 119.771 119.070 -0.043 0.000 2.290 41 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 41 H C 1.604 176.949 175.328 0.029 0.000 1.087 41 H CA 2.373 58.427 56.048 0.010 0.000 1.291 41 H CB -0.069 29.708 29.762 0.024 0.000 1.369 41 H HN 0.188 nan 8.280 nan 0.000 0.492 42 D N 0.351 120.809 120.400 0.096 0.000 2.133 42 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 42 D C 2.441 178.744 176.300 0.005 0.000 0.997 42 D CA 1.260 55.297 54.000 0.061 0.000 0.840 42 D CB -0.397 40.451 40.800 0.080 0.000 0.947 42 D HN 0.419 nan 8.370 nan 0.000 0.452 43 L N 0.257 121.452 121.223 -0.046 0.000 2.083 43 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 43 L C 2.516 179.461 176.870 0.126 0.000 1.083 43 L CA 0.639 55.484 54.840 0.009 0.000 0.752 43 L CB -0.164 41.834 42.059 -0.102 0.000 0.899 43 L HN -0.049 nan 8.230 nan 0.000 0.433 44 V N -1.284 118.668 119.914 0.064 0.000 2.346 44 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 44 V C 2.316 178.375 176.094 -0.058 0.000 1.037 44 V CA 1.888 64.236 62.300 0.081 0.000 1.029 44 V CB -0.527 31.332 31.823 0.060 0.000 0.663 44 V HN 0.494 nan 8.190 nan 0.000 0.454 45 H N -0.410 118.525 119.070 -0.225 0.000 2.403 45 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 45 H C 2.009 177.251 175.328 -0.143 0.000 1.059 45 H CA 1.501 57.404 56.048 -0.242 0.000 1.363 45 H CB 0.066 29.563 29.762 -0.442 0.000 1.410 45 H HN 0.123 nan 8.280 nan 0.000 0.528 46 V N 0.208 120.079 119.914 -0.072 0.000 2.343 46 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 46 V C 2.290 178.299 176.094 -0.143 0.000 1.051 46 V CA 2.240 64.484 62.300 -0.092 0.000 1.036 46 V CB -0.739 31.081 31.823 -0.004 0.000 0.654 46 V HN 0.579 nan 8.190 nan 0.000 0.451 47 T N -0.394 114.076 114.554 -0.141 0.000 2.737 47 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 47 T C 2.058 176.597 174.700 -0.268 0.000 1.038 47 T CA 1.635 63.606 62.100 -0.216 0.000 1.144 47 T CB -0.273 68.369 68.868 -0.376 0.000 0.866 47 T HN 0.360 nan 8.240 nan 0.000 0.434 48 R N 1.276 121.603 120.500 -0.288 0.000 2.080 48 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 48 R C 2.366 178.515 176.300 -0.252 0.000 1.137 48 R CA 1.588 57.532 56.100 -0.261 0.000 0.943 48 R CB -0.198 29.965 30.300 -0.229 0.000 0.846 48 R HN 0.315 nan 8.270 nan 0.000 0.431 49 K N 0.203 120.395 120.400 -0.347 0.000 2.009 49 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 49 K C 0.877 177.369 176.600 -0.180 0.000 1.049 49 K CA 1.525 57.632 56.287 -0.301 0.000 0.929 49 K CB -0.243 32.012 32.500 -0.409 0.000 0.714 49 K HN 0.252 nan 8.250 nan 0.000 0.440 50 N N 0.000 118.605 118.700 -0.159 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 52.984 53.050 -0.109 0.000 0.885 50 N CB 0.000 38.435 38.487 -0.086 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667