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_D DATA FIRST_RESID 3 DATA SEQUENCE HMPVPSFGEA MAYFAMVKRY LTSFPIDDRV QSHILHLEHD LVHVTR 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.332 175.328 0.006 0.000 0.993 3 H CA 0.000 56.051 56.048 0.004 0.000 1.023 3 H CB 0.000 29.764 29.762 0.004 0.000 1.292 4 M N 3.072 122.209 119.600 -0.772 0.000 2.060 4 M HA 0.370 4.850 4.480 0.000 0.000 0.342 4 M C -2.270 173.915 176.300 -0.192 0.000 1.031 4 M CA -2.588 52.410 55.300 -0.502 0.000 0.981 4 M CB -0.332 31.865 32.600 -0.671 0.000 1.376 4 M HN 0.348 nan 8.290 nan 0.000 0.397 5 P HA 0.116 nan 4.420 nan 0.000 0.266 5 P C -0.550 176.755 177.300 0.008 0.000 1.193 5 P CA -0.314 62.783 63.100 -0.005 0.000 0.770 5 P CB 0.445 32.151 31.700 0.010 0.000 0.836 6 V N 4.679 124.614 119.914 0.034 0.000 2.432 6 V HA 0.238 4.358 4.120 0.000 0.000 0.275 6 V C -1.697 174.435 176.094 0.063 0.000 1.043 6 V CA -1.244 61.083 62.300 0.045 0.000 0.925 6 V CB 0.449 32.301 31.823 0.050 0.000 0.985 6 V HN 0.634 nan 8.190 nan 0.000 0.466 7 P HA 0.239 nan 4.420 nan 0.000 0.272 7 P C -0.063 177.300 177.300 0.104 0.000 1.230 7 P CA -0.286 62.884 63.100 0.117 0.000 0.788 7 P CB 0.363 32.177 31.700 0.190 0.000 0.949 8 S N 0.988 116.743 115.700 0.092 0.000 2.589 8 S HA 0.039 4.509 4.470 0.000 0.000 0.265 8 S C 1.056 175.744 174.600 0.146 0.000 1.342 8 S CA -0.504 57.758 58.200 0.104 0.000 1.005 8 S CB -0.154 63.090 63.200 0.074 0.000 0.909 8 S HN 0.498 nan 8.310 nan 0.000 0.555 9 F N 1.640 121.595 119.950 0.008 0.000 2.087 9 F HA -0.091 4.436 4.527 0.000 0.000 0.299 9 F C 2.296 178.096 175.800 -0.000 0.000 1.100 9 F CA 1.866 59.865 58.000 -0.002 0.000 1.226 9 F CB -0.932 38.057 39.000 -0.019 0.000 0.983 9 F HN 0.774 nan 8.300 nan 0.000 0.479 10 G N -0.518 108.210 108.800 -0.120 0.000 2.418 10 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 10 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 10 G C 1.382 176.157 174.900 -0.209 0.000 1.158 10 G CA 0.956 45.909 45.100 -0.245 0.000 0.771 10 G HN 0.459 nan 8.290 nan 0.000 0.545 11 E N 0.446 120.577 120.200 -0.115 0.000 2.072 11 E HA 0.033 4.383 4.350 0.000 0.000 0.191 11 E C 2.934 179.480 176.600 -0.091 0.000 0.985 11 E CA 0.707 57.017 56.400 -0.150 0.000 0.801 11 E CB -0.173 29.507 29.700 -0.035 0.000 0.750 11 E HN 0.387 nan 8.360 nan 0.000 0.452 12 A N 1.249 124.098 122.820 0.048 0.000 1.908 12 A HA -0.205 4.115 4.320 0.000 0.000 0.218 12 A C 2.152 179.777 177.584 0.067 0.000 1.181 12 A CA 1.334 53.460 52.037 0.148 0.000 0.627 12 A CB -0.344 18.739 19.000 0.137 0.000 0.818 12 A HN 0.131 nan 8.150 nan 0.000 0.445 13 M N -0.422 119.090 119.600 -0.147 0.000 2.159 13 M HA -0.131 4.349 4.480 0.000 0.000 0.263 13 M C 2.521 178.797 176.300 -0.040 0.000 1.063 13 M CA 1.517 56.720 55.300 -0.162 0.000 1.110 13 M CB -1.551 30.763 32.600 -0.477 0.000 1.374 13 M HN 0.506 nan 8.290 nan 0.000 0.411 14 A N -0.377 122.365 122.820 -0.130 0.000 1.865 14 A HA -0.216 4.105 4.320 0.000 0.000 0.217 14 A C 1.983 179.518 177.584 -0.083 0.000 1.191 14 A CA 1.627 53.570 52.037 -0.158 0.000 0.623 14 A CB -1.176 17.641 19.000 -0.305 0.000 0.826 14 A HN 0.413 nan 8.150 nan 0.000 0.444 15 Y N -1.565 118.754 120.300 0.031 0.000 2.165 15 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 15 Y C 2.189 178.132 175.900 0.072 0.000 1.155 15 Y CA 1.345 59.469 58.100 0.041 0.000 1.164 15 Y CB -0.943 37.545 38.460 0.047 0.000 0.978 15 Y HN 0.428 nan 8.280 nan 0.000 0.513 16 F N 0.090 120.127 119.950 0.146 0.000 2.134 16 F HA -0.145 4.382 4.527 0.000 0.000 0.299 16 F C 2.319 178.163 175.800 0.073 0.000 1.097 16 F CA 1.196 59.254 58.000 0.097 0.000 1.264 16 F CB -0.549 38.492 39.000 0.069 0.000 1.001 16 F HN -0.028 nan 8.300 nan 0.000 0.479 17 A N 0.447 123.328 122.820 0.103 0.000 1.933 17 A HA -0.200 4.120 4.320 0.000 0.000 0.218 17 A C 2.202 179.750 177.584 -0.059 0.000 1.175 17 A CA 1.818 53.856 52.037 0.002 0.000 0.628 17 A CB -0.659 18.359 19.000 0.031 0.000 0.814 17 A HN 0.415 nan 8.150 nan 0.000 0.444 18 M N -0.560 119.030 119.600 -0.015 0.000 2.159 18 M HA -0.093 4.387 4.480 0.000 0.000 0.263 18 M C 2.164 178.460 176.300 -0.007 0.000 1.063 18 M CA 1.199 56.504 55.300 0.009 0.000 1.110 18 M CB -1.157 31.477 32.600 0.056 0.000 1.374 18 M HN 0.258 nan 8.290 nan 0.000 0.411 19 V N 0.491 120.351 119.914 -0.089 0.000 2.358 19 V HA -0.247 3.873 4.120 0.000 0.000 0.246 19 V C 2.485 178.499 176.094 -0.134 0.000 1.047 19 V CA 1.769 64.003 62.300 -0.109 0.000 1.035 19 V CB -0.761 30.944 31.823 -0.197 0.000 0.658 19 V HN 0.475 nan 8.190 nan 0.000 0.452 20 K N 0.581 120.771 120.400 -0.350 0.000 2.057 20 K HA -0.252 4.068 4.320 0.000 0.000 0.207 20 K C 2.319 178.883 176.600 -0.060 0.000 1.049 20 K CA 1.819 57.960 56.287 -0.244 0.000 0.931 20 K CB -0.141 32.181 32.500 -0.297 0.000 0.714 20 K HN 0.306 nan 8.250 nan 0.000 0.440 21 R N -0.269 120.211 120.500 -0.033 0.000 2.096 21 R HA -0.202 4.138 4.340 0.000 0.000 0.235 21 R C 2.159 178.486 176.300 0.044 0.000 1.127 21 R CA 1.661 57.763 56.100 0.002 0.000 0.968 21 R CB -0.770 29.534 30.300 0.006 0.000 0.861 21 R HN 0.399 nan 8.270 nan 0.000 0.440 22 Y N 0.346 120.632 120.300 -0.023 0.000 2.163 22 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 22 Y C 1.692 177.682 175.900 0.149 0.000 1.136 22 Y CA 1.881 60.005 58.100 0.040 0.000 1.147 22 Y CB -0.197 38.303 38.460 0.067 0.000 0.987 22 Y HN 0.065 nan 8.280 nan 0.000 0.509 23 L N -0.379 120.941 121.223 0.162 0.000 2.093 23 L HA -0.171 4.169 4.340 0.000 0.000 0.208 23 L C 2.435 179.372 176.870 0.112 0.000 1.085 23 L CA 1.836 56.764 54.840 0.147 0.000 0.755 23 L CB -0.778 41.355 42.059 0.124 0.000 0.904 23 L HN 0.400 nan 8.230 nan 0.000 0.435 24 T N -4.253 110.319 114.554 0.031 0.000 3.118 24 T HA -0.063 4.287 4.350 0.000 0.000 0.260 24 T C 1.747 176.405 174.700 -0.070 0.000 1.139 24 T CA 0.691 62.792 62.100 0.001 0.000 1.085 24 T CB -0.269 68.597 68.868 -0.004 0.000 0.934 24 T HN 0.361 nan 8.240 nan 0.000 0.518 25 S N -0.220 115.366 115.700 -0.189 0.000 2.607 25 S HA 0.273 4.743 4.470 0.000 0.000 0.224 25 S C -0.026 174.251 174.600 -0.538 0.000 0.969 25 S CA -0.703 57.272 58.200 -0.376 0.000 0.927 25 S CB -0.759 62.112 63.200 -0.547 0.000 0.772 25 S HN 0.446 nan 8.310 nan 0.000 0.533 26 F N 1.848 121.706 119.950 -0.154 0.000 2.556 26 F HA 0.519 5.046 4.527 0.000 0.000 0.327 26 F C -2.238 173.514 175.800 -0.081 0.000 1.059 26 F CA -2.617 55.305 58.000 -0.130 0.000 0.953 26 F CB 1.076 39.978 39.000 -0.162 0.000 1.227 26 F HN -0.166 nan 8.300 nan 0.000 0.478 27 P HA 0.096 nan 4.420 nan 0.000 0.231 27 P C -0.235 177.102 177.300 0.061 0.000 1.756 27 P CA 0.194 63.337 63.100 0.071 0.000 0.990 27 P CB -0.987 30.744 31.700 0.051 0.000 1.973 28 I N -1.100 119.510 120.570 0.066 0.000 2.813 28 I HA 0.122 4.292 4.170 0.000 0.000 0.287 28 I C 0.788 176.913 176.117 0.014 0.000 1.196 28 I CA -0.465 60.856 61.300 0.035 0.000 1.421 28 I CB 0.361 38.386 38.000 0.042 0.000 1.365 28 I HN 0.010 nan 8.210 nan 0.000 0.591 29 D N 3.646 124.046 120.400 -0.000 0.000 2.348 29 D HA 0.027 4.667 4.640 0.000 0.000 0.272 29 D C 0.029 176.317 176.300 -0.019 0.000 1.237 29 D CA 0.024 54.018 54.000 -0.009 0.000 1.042 29 D CB 0.360 41.152 40.800 -0.013 0.000 1.117 29 D HN 0.710 nan 8.370 nan 0.000 0.548 30 D N -2.253 118.129 120.400 -0.030 0.000 2.369 30 D HA 0.129 4.769 4.640 0.000 0.000 0.211 30 D C 1.836 178.085 176.300 -0.085 0.000 1.077 30 D CA -0.075 53.902 54.000 -0.039 0.000 0.842 30 D CB 0.361 41.148 40.800 -0.022 0.000 0.947 30 D HN 0.232 nan 8.370 nan 0.000 0.509 31 R N 0.051 120.480 120.500 -0.118 0.000 2.062 31 R HA -0.071 4.269 4.340 0.000 0.000 0.229 31 R C 1.760 177.805 176.300 -0.424 0.000 1.128 31 R CA 0.931 56.873 56.100 -0.262 0.000 0.960 31 R CB -0.090 30.108 30.300 -0.170 0.000 0.855 31 R HN 0.021 nan 8.270 nan 0.000 0.432 32 V N 1.040 120.850 119.914 -0.172 0.000 2.287 32 V HA -0.286 3.834 4.120 0.000 0.000 0.248 32 V C 2.417 178.501 176.094 -0.017 0.000 1.053 32 V CA 1.660 63.933 62.300 -0.046 0.000 1.027 32 V CB -0.627 31.216 31.823 0.033 0.000 0.646 32 V HN 0.383 nan 8.190 nan 0.000 0.447 33 Q N -0.056 119.733 119.800 -0.018 0.000 2.152 33 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 33 Q C 2.642 178.675 176.000 0.055 0.000 0.985 33 Q CA 2.246 58.066 55.803 0.029 0.000 0.863 33 Q CB -0.623 28.125 28.738 0.016 0.000 0.904 33 Q HN 0.679 nan 8.270 nan 0.000 0.422 34 S N -0.949 114.742 115.700 -0.014 0.000 2.387 34 S HA -0.129 4.341 4.470 0.000 0.000 0.226 34 S C 1.619 176.350 174.600 0.217 0.000 1.026 34 S CA 0.964 59.209 58.200 0.075 0.000 0.972 34 S CB -0.148 63.052 63.200 0.000 0.000 0.814 34 S HN 0.557 nan 8.310 nan 0.000 0.477 35 H N 0.534 119.696 119.070 0.153 0.000 2.387 35 H HA 0.032 4.588 4.556 0.000 0.000 0.299 35 H C 2.099 177.570 175.328 0.237 0.000 1.090 35 H CA 1.592 57.735 56.048 0.158 0.000 1.332 35 H CB -0.138 29.685 29.762 0.101 0.000 1.386 35 H HN 0.359 nan 8.280 nan 0.000 0.516 36 I N 0.233 121.002 120.570 0.332 0.000 2.127 36 I HA -0.277 3.893 4.170 0.000 0.000 0.241 36 I C 1.973 178.330 176.117 0.400 0.000 1.075 36 I CA 0.821 62.350 61.300 0.382 0.000 1.334 36 I CB -0.178 37.968 38.000 0.244 0.000 1.040 36 I HN 0.173 nan 8.210 nan 0.000 0.405 37 L N 0.281 121.666 121.223 0.271 0.000 2.013 37 L HA -0.278 4.062 4.340 0.000 0.000 0.212 37 L C 2.548 179.493 176.870 0.125 0.000 1.073 37 L CA 2.080 57.019 54.840 0.164 0.000 0.753 37 L CB -1.276 40.828 42.059 0.076 0.000 0.890 37 L HN 0.250 nan 8.230 nan 0.000 0.432 38 H N -2.250 116.908 119.070 0.147 0.000 2.357 38 H HA -0.133 4.423 4.556 0.000 0.000 0.301 38 H C 1.946 177.363 175.328 0.149 0.000 1.082 38 H CA 1.481 57.614 56.048 0.141 0.000 1.342 38 H CB -0.194 29.646 29.762 0.130 0.000 1.389 38 H HN 0.113 nan 8.280 nan 0.000 0.511 39 L N 0.816 122.195 121.223 0.259 0.000 2.093 39 L HA -0.115 4.225 4.340 0.000 0.000 0.208 39 L C 2.210 178.979 176.870 -0.168 0.000 1.085 39 L CA 1.638 56.535 54.840 0.095 0.000 0.755 39 L CB -0.470 41.693 42.059 0.173 0.000 0.904 39 L HN 0.294 nan 8.230 nan 0.000 0.435 40 E N -1.465 118.584 120.200 -0.252 0.000 2.058 40 E HA -0.346 4.004 4.350 0.000 0.000 0.194 40 E C 2.190 178.741 176.600 -0.081 0.000 0.997 40 E CA 1.456 57.620 56.400 -0.394 0.000 0.801 40 E CB -0.148 29.521 29.700 -0.053 0.000 0.746 40 E HN 0.683 nan 8.360 nan 0.000 0.450 41 H N 0.898 119.951 119.070 -0.029 0.000 2.319 41 H HA -0.163 4.393 4.556 0.000 0.000 0.297 41 H C 1.641 177.040 175.328 0.120 0.000 1.097 41 H CA 2.395 58.489 56.048 0.077 0.000 1.285 41 H CB -0.124 29.660 29.762 0.038 0.000 1.368 41 H HN 0.186 nan 8.280 nan 0.000 0.495 42 D N 0.125 120.550 120.400 0.042 0.000 2.144 42 D HA -0.145 4.496 4.640 0.000 0.000 0.199 42 D C 2.499 178.769 176.300 -0.051 0.000 0.984 42 D CA 1.044 55.036 54.000 -0.014 0.000 0.834 42 D CB -0.362 40.464 40.800 0.044 0.000 0.955 42 D HN 0.412 nan 8.370 nan 0.000 0.465 43 L N 0.234 121.413 121.223 -0.073 0.000 2.079 43 L HA -0.174 4.166 4.340 0.000 0.000 0.210 43 L C 2.457 179.358 176.870 0.053 0.000 1.081 43 L CA 0.738 55.567 54.840 -0.020 0.000 0.752 43 L CB -0.206 41.791 42.059 -0.103 0.000 0.896 43 L HN -0.025 nan 8.230 nan 0.000 0.433 44 V N -1.249 118.645 119.914 -0.032 0.000 2.346 44 V HA -0.247 3.873 4.120 0.000 0.000 0.244 44 V C 2.157 178.015 176.094 -0.394 0.000 1.037 44 V CA 1.661 63.871 62.300 -0.150 0.000 1.029 44 V CB -0.588 31.135 31.823 -0.166 0.000 0.663 44 V HN 0.423 nan 8.190 nan 0.000 0.454 45 H N -1.002 117.913 119.070 -0.259 0.000 2.436 45 H HA -0.012 4.544 4.556 0.000 0.000 0.294 45 H C 2.151 177.374 175.328 -0.175 0.000 1.048 45 H CA 1.283 57.177 56.048 -0.256 0.000 1.353 45 H CB -0.027 29.499 29.762 -0.393 0.000 1.414 45 H HN 0.170 nan 8.280 nan 0.000 0.536 46 V N 0.175 120.057 119.914 -0.053 0.000 2.407 46 V HA -0.257 3.863 4.120 0.000 0.000 0.248 46 V C 2.104 178.144 176.094 -0.090 0.000 1.055 46 V CA 2.284 64.557 62.300 -0.045 0.000 1.049 46 V CB -0.470 31.339 31.823 -0.024 0.000 0.662 46 V HN 0.542 nan 8.190 nan 0.000 0.455 47 T N -1.101 113.355 114.554 -0.164 0.000 2.777 47 T HA -0.067 4.283 4.350 0.000 0.000 0.266 47 T C 1.293 175.835 174.700 -0.264 0.000 1.040 47 T CA 0.927 62.869 62.100 -0.263 0.000 1.141 47 T CB 0.002 68.549 68.868 -0.535 0.000 0.868 47 T HN 0.286 nan 8.240 nan 0.000 0.444 48 R N 0.000 120.342 120.500 -0.263 0.000 2.786 48 R HA 0.000 4.340 4.340 0.000 0.000 0.208 48 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 48 R CB 0.000 30.164 30.300 -0.226 0.000 0.687 48 R HN 0.000 nan 8.270 nan 0.000 0.535