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_C DATA FIRST_RESID 2 DATA SEQUENCE SHMPVPSFGE AMAYFAMVKR YLTSFPIDDR VQSHILHLEH DLVHVTRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.524 174.600 -0.126 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 H N 0.178 119.249 119.070 0.001 0.000 2.539 3 H HA 0.249 4.805 4.556 -0.000 0.000 0.267 3 H C 0.173 175.503 175.328 0.003 0.000 0.982 3 H CA 0.413 56.462 56.048 0.002 0.000 1.146 3 H CB 0.106 29.867 29.762 -0.001 0.000 1.382 3 H HN 0.347 nan 8.280 nan 0.000 0.577 4 M N 2.689 122.343 119.600 0.090 0.000 2.303 4 M HA 0.079 4.559 4.480 -0.000 0.000 0.350 4 M C -1.989 174.342 176.300 0.051 0.000 1.518 4 M CA -1.274 54.060 55.300 0.057 0.000 1.070 4 M CB 0.130 32.751 32.600 0.035 0.000 1.910 4 M HN -0.047 nan 8.290 nan 0.000 0.458 5 P HA 0.152 nan 4.420 nan 0.000 0.268 5 P C -0.572 176.767 177.300 0.065 0.000 1.205 5 P CA -0.380 62.755 63.100 0.058 0.000 0.771 5 P CB 0.407 32.144 31.700 0.062 0.000 0.858 6 V N 5.609 125.560 119.914 0.062 0.000 2.427 6 V HA 0.159 4.279 4.120 -0.000 0.000 0.268 6 V C -1.614 174.534 176.094 0.090 0.000 1.046 6 V CA -1.090 61.252 62.300 0.070 0.000 0.970 6 V CB 0.016 31.871 31.823 0.053 0.000 1.001 6 V HN 0.606 nan 8.190 nan 0.000 0.476 7 P HA 0.186 nan 4.420 nan 0.000 0.270 7 P C 0.069 177.410 177.300 0.069 0.000 1.223 7 P CA -0.134 63.043 63.100 0.129 0.000 0.785 7 P CB 0.392 32.203 31.700 0.185 0.000 0.923 8 S N 0.878 116.597 115.700 0.031 0.000 2.608 8 S HA 0.080 4.550 4.470 -0.000 0.000 0.261 8 S C 0.971 175.584 174.600 0.021 0.000 1.314 8 S CA -0.437 57.784 58.200 0.035 0.000 0.992 8 S CB -0.021 63.190 63.200 0.019 0.000 0.935 8 S HN 0.408 nan 8.310 nan 0.000 0.564 9 F N 1.939 121.865 119.950 -0.041 0.000 2.095 9 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 9 F C 2.219 177.972 175.800 -0.079 0.000 1.104 9 F CA 2.047 60.016 58.000 -0.051 0.000 1.232 9 F CB -1.156 37.817 39.000 -0.045 0.000 0.987 9 F HN 0.719 nan 8.300 nan 0.000 0.475 10 G N -0.480 108.171 108.800 -0.248 0.000 2.402 10 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 10 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 10 G C 1.520 176.183 174.900 -0.394 0.000 1.162 10 G CA 0.799 45.691 45.100 -0.346 0.000 0.777 10 G HN 0.467 nan 8.290 nan 0.000 0.539 11 E N 0.521 120.502 120.200 -0.364 0.000 2.058 11 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 11 E C 2.909 178.982 176.600 -0.878 0.000 0.997 11 E CA 0.938 56.956 56.400 -0.636 0.000 0.801 11 E CB -0.206 29.201 29.700 -0.488 0.000 0.746 11 E HN 0.399 nan 8.360 nan 0.000 0.450 12 A N 0.937 123.467 122.820 -0.484 0.000 1.933 12 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 12 A C 2.116 179.566 177.584 -0.222 0.000 1.175 12 A CA 1.300 53.195 52.037 -0.236 0.000 0.628 12 A CB -0.292 18.647 19.000 -0.101 0.000 0.814 12 A HN 0.132 nan 8.150 nan 0.000 0.444 13 M N -0.532 118.818 119.600 -0.417 0.000 2.175 13 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 13 M C 2.480 178.701 176.300 -0.131 0.000 1.063 13 M CA 1.423 56.546 55.300 -0.296 0.000 1.119 13 M CB -1.472 30.814 32.600 -0.522 0.000 1.377 13 M HN 0.490 nan 8.290 nan 0.000 0.415 14 A N -0.482 122.192 122.820 -0.245 0.000 1.902 14 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 14 A C 1.890 179.474 177.584 -0.000 0.000 1.181 14 A CA 1.335 53.280 52.037 -0.154 0.000 0.623 14 A CB -0.848 18.008 19.000 -0.241 0.000 0.818 14 A HN 0.402 nan 8.150 nan 0.000 0.443 15 Y N -1.544 118.764 120.300 0.013 0.000 2.200 15 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 15 Y C 2.127 178.062 175.900 0.058 0.000 1.137 15 Y CA 0.285 58.401 58.100 0.026 0.000 1.163 15 Y CB -1.363 37.116 38.460 0.031 0.000 0.988 15 Y HN 0.410 nan 8.280 nan 0.000 0.518 16 F N 0.543 120.555 119.950 0.105 0.000 2.120 16 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 16 F C 2.386 178.220 175.800 0.057 0.000 1.095 16 F CA 1.510 59.549 58.000 0.065 0.000 1.249 16 F CB -0.315 38.701 39.000 0.026 0.000 0.995 16 F HN 0.006 nan 8.300 nan 0.000 0.480 17 A N 0.168 123.025 122.820 0.061 0.000 1.940 17 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 17 A C 2.137 179.688 177.584 -0.054 0.000 1.176 17 A CA 1.896 53.924 52.037 -0.016 0.000 0.631 17 A CB -0.585 18.430 19.000 0.026 0.000 0.814 17 A HN 0.420 nan 8.150 nan 0.000 0.446 18 M N -0.698 118.897 119.600 -0.008 0.000 2.200 18 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 18 M C 2.190 178.477 176.300 -0.022 0.000 1.066 18 M CA 1.027 56.330 55.300 0.005 0.000 1.127 18 M CB -1.407 31.218 32.600 0.042 0.000 1.379 18 M HN 0.223 nan 8.290 nan 0.000 0.420 19 V N 0.941 120.794 119.914 -0.101 0.000 2.287 19 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 19 V C 2.510 178.515 176.094 -0.148 0.000 1.053 19 V CA 1.696 63.918 62.300 -0.130 0.000 1.027 19 V CB -0.721 30.957 31.823 -0.241 0.000 0.646 19 V HN 0.460 nan 8.190 nan 0.000 0.447 20 K N -0.479 119.712 120.400 -0.348 0.000 2.057 20 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 20 K C 2.417 178.975 176.600 -0.071 0.000 1.049 20 K CA 1.272 57.414 56.287 -0.242 0.000 0.931 20 K CB -0.274 32.063 32.500 -0.272 0.000 0.714 20 K HN 0.311 nan 8.250 nan 0.000 0.440 21 R N -0.099 120.377 120.500 -0.041 0.000 2.091 21 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 21 R C 2.295 178.610 176.300 0.025 0.000 1.136 21 R CA 1.629 57.725 56.100 -0.007 0.000 0.959 21 R CB -0.303 30.001 30.300 0.007 0.000 0.856 21 R HN 0.275 nan 8.270 nan 0.000 0.437 22 Y N 0.969 121.247 120.300 -0.037 0.000 2.133 22 Y HA -0.156 4.394 4.550 -0.000 0.000 0.287 22 Y C 2.017 177.991 175.900 0.123 0.000 1.134 22 Y CA 1.471 59.583 58.100 0.020 0.000 1.133 22 Y CB -0.343 38.146 38.460 0.048 0.000 0.987 22 Y HN -0.031 nan 8.280 nan 0.000 0.502 23 L N -0.235 121.078 121.223 0.151 0.000 2.083 23 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 23 L C 2.240 179.170 176.870 0.100 0.000 1.083 23 L CA 1.988 56.916 54.840 0.146 0.000 0.752 23 L CB -0.805 41.318 42.059 0.107 0.000 0.899 23 L HN 0.425 nan 8.230 nan 0.000 0.433 24 T N -4.653 109.904 114.554 0.005 0.000 3.169 24 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 24 T C 1.573 176.220 174.700 -0.089 0.000 1.111 24 T CA 0.517 62.605 62.100 -0.020 0.000 1.010 24 T CB -0.119 68.735 68.868 -0.023 0.000 0.984 24 T HN 0.352 nan 8.240 nan 0.000 0.537 25 S N -0.292 115.280 115.700 -0.213 0.000 2.575 25 S HA 0.342 4.812 4.470 -0.000 0.000 0.215 25 S C -0.026 174.256 174.600 -0.531 0.000 0.966 25 S CA -0.828 57.137 58.200 -0.391 0.000 0.911 25 S CB -0.598 62.276 63.200 -0.544 0.000 0.780 25 S HN 0.426 nan 8.310 nan 0.000 0.514 26 F N 2.184 122.028 119.950 -0.176 0.000 2.541 26 F HA 0.534 5.061 4.527 -0.000 0.000 0.331 26 F C -2.222 173.524 175.800 -0.091 0.000 1.057 26 F CA -2.641 55.276 58.000 -0.139 0.000 0.975 26 F CB 0.745 39.649 39.000 -0.160 0.000 1.246 26 F HN -0.149 nan 8.300 nan 0.000 0.484 27 P HA 0.116 nan 4.420 nan 0.000 0.235 27 P C -0.406 176.923 177.300 0.048 0.000 1.765 27 P CA 0.179 63.315 63.100 0.061 0.000 1.034 27 P CB -0.905 30.821 31.700 0.044 0.000 1.984 28 I N -0.789 119.810 120.570 0.048 0.000 2.634 28 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 28 I C 0.698 176.811 176.117 -0.007 0.000 1.124 28 I CA -0.604 60.705 61.300 0.016 0.000 1.417 28 I CB 0.549 38.561 38.000 0.021 0.000 1.396 28 I HN 0.038 nan 8.210 nan 0.000 0.571 29 D N 4.305 124.692 120.400 -0.022 0.000 2.398 29 D HA 0.004 4.644 4.640 -0.000 0.000 0.264 29 D C 0.238 176.506 176.300 -0.054 0.000 1.263 29 D CA -0.097 53.883 54.000 -0.033 0.000 1.037 29 D CB 0.663 41.444 40.800 -0.033 0.000 1.101 29 D HN 0.648 nan 8.370 nan 0.000 0.551 30 D N -0.861 119.500 120.400 -0.064 0.000 2.249 30 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 30 D C 2.091 178.303 176.300 -0.148 0.000 0.962 30 D CA 0.305 54.255 54.000 -0.082 0.000 0.860 30 D CB 0.315 41.079 40.800 -0.060 0.000 0.955 30 D HN 0.343 nan 8.370 nan 0.000 0.505 31 R N 0.762 121.154 120.500 -0.179 0.000 2.080 31 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 31 R C 2.459 178.444 176.300 -0.524 0.000 1.137 31 R CA 0.875 56.765 56.100 -0.351 0.000 0.943 31 R CB -0.495 29.652 30.300 -0.255 0.000 0.846 31 R HN 0.028 nan 8.270 nan 0.000 0.431 32 V N 1.501 121.263 119.914 -0.253 0.000 2.282 32 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 32 V C 2.537 178.566 176.094 -0.108 0.000 1.057 32 V CA 1.781 64.016 62.300 -0.108 0.000 1.032 32 V CB -0.558 31.259 31.823 -0.010 0.000 0.645 32 V HN 0.391 nan 8.190 nan 0.000 0.447 33 Q N 0.404 120.139 119.800 -0.109 0.000 2.112 33 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 33 Q C 2.600 178.516 176.000 -0.140 0.000 0.987 33 Q CA 2.348 58.102 55.803 -0.080 0.000 0.858 33 Q CB -0.715 27.986 28.738 -0.063 0.000 0.905 33 Q HN 0.847 nan 8.270 nan 0.000 0.420 34 S N -0.771 114.770 115.700 -0.265 0.000 2.402 34 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 34 S C 1.647 175.899 174.600 -0.579 0.000 1.021 34 S CA 1.108 59.037 58.200 -0.452 0.000 0.974 34 S CB -0.575 62.357 63.200 -0.446 0.000 0.800 34 S HN 0.518 nan 8.310 nan 0.000 0.484 35 H N 0.745 119.665 119.070 -0.251 0.000 2.389 35 H HA 0.174 4.730 4.556 -0.000 0.000 0.299 35 H C 1.988 177.322 175.328 0.011 0.000 1.081 35 H CA 1.322 57.307 56.048 -0.105 0.000 1.345 35 H CB -0.143 29.619 29.762 -0.001 0.000 1.393 35 H HN 0.342 nan 8.280 nan 0.000 0.520 36 I N 0.353 121.015 120.570 0.154 0.000 2.202 36 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 36 I C 2.401 178.693 176.117 0.292 0.000 1.091 36 I CA 0.937 62.414 61.300 0.294 0.000 1.368 36 I CB -0.062 38.052 38.000 0.191 0.000 1.058 36 I HN 0.215 nan 8.210 nan 0.000 0.410 37 L N 0.084 121.360 121.223 0.088 0.000 2.046 37 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 37 L C 2.720 179.617 176.870 0.045 0.000 1.077 37 L CA 1.778 56.640 54.840 0.036 0.000 0.747 37 L CB -0.565 41.433 42.059 -0.102 0.000 0.896 37 L HN 0.249 nan 8.230 nan 0.000 0.432 38 H N -0.801 118.272 119.070 0.006 0.000 2.353 38 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 38 H C 2.034 177.394 175.328 0.054 0.000 1.090 38 H CA 1.813 57.870 56.048 0.014 0.000 1.327 38 H CB -0.461 29.340 29.762 0.064 0.000 1.383 38 H HN 0.292 nan 8.280 nan 0.000 0.508 39 L N 1.028 122.358 121.223 0.178 0.000 2.072 39 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 39 L C 2.407 179.163 176.870 -0.190 0.000 1.079 39 L CA 1.635 56.495 54.840 0.033 0.000 0.752 39 L CB -0.545 41.563 42.059 0.083 0.000 0.906 39 L HN 0.244 nan 8.230 nan 0.000 0.436 40 E N -1.650 118.390 120.200 -0.268 0.000 2.110 40 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 40 E C 2.009 178.569 176.600 -0.067 0.000 0.988 40 E CA 1.335 57.490 56.400 -0.408 0.000 0.804 40 E CB -0.031 29.635 29.700 -0.057 0.000 0.745 40 E HN 0.612 nan 8.360 nan 0.000 0.458 41 H N 0.586 119.603 119.070 -0.087 0.000 2.395 41 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 41 H C 1.615 176.881 175.328 -0.103 0.000 1.070 41 H CA 1.423 57.416 56.048 -0.092 0.000 1.356 41 H CB -0.161 29.643 29.762 0.070 0.000 1.401 41 H HN 0.219 nan 8.280 nan 0.000 0.524 42 D N 0.215 120.690 120.400 0.125 0.000 2.149 42 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 42 D C 2.229 178.542 176.300 0.021 0.000 0.990 42 D CA 0.680 54.738 54.000 0.096 0.000 0.839 42 D CB -0.284 40.557 40.800 0.069 0.000 0.948 42 D HN 0.310 nan 8.370 nan 0.000 0.460 43 L N 0.163 121.358 121.223 -0.047 0.000 2.083 43 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 43 L C 2.470 179.390 176.870 0.084 0.000 1.083 43 L CA 0.540 55.378 54.840 -0.004 0.000 0.752 43 L CB -0.128 41.873 42.059 -0.097 0.000 0.899 43 L HN -0.047 nan 8.230 nan 0.000 0.433 44 V N -0.984 118.903 119.914 -0.046 0.000 2.323 44 V HA -0.292 3.828 4.120 -0.000 0.000 0.244 44 V C 2.178 178.169 176.094 -0.171 0.000 1.041 44 V CA 1.888 64.089 62.300 -0.166 0.000 1.025 44 V CB -0.748 30.852 31.823 -0.373 0.000 0.656 44 V HN 0.469 nan 8.190 nan 0.000 0.451 45 H N -0.924 118.131 119.070 -0.024 0.000 2.395 45 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 45 H C 2.277 177.589 175.328 -0.027 0.000 1.070 45 H CA 1.222 57.252 56.048 -0.030 0.000 1.356 45 H CB 0.015 29.774 29.762 -0.004 0.000 1.401 45 H HN 0.187 nan 8.280 nan 0.000 0.524 46 V N 0.462 120.441 119.914 0.109 0.000 2.332 46 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 46 V C 2.212 178.321 176.094 0.025 0.000 1.055 46 V CA 2.271 64.607 62.300 0.060 0.000 1.038 46 V CB -0.546 31.310 31.823 0.055 0.000 0.651 46 V HN 0.546 nan 8.190 nan 0.000 0.450 47 T N -0.651 113.903 114.554 0.000 0.000 2.708 47 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 47 T C 2.100 176.745 174.700 -0.091 0.000 1.037 47 T CA 1.254 63.319 62.100 -0.057 0.000 1.146 47 T CB -0.223 68.555 68.868 -0.148 0.000 0.865 47 T HN 0.350 nan 8.240 nan 0.000 0.435 48 R N 0.846 121.291 120.500 -0.092 0.000 2.092 48 R HA 0.070 4.410 4.340 -0.000 0.000 0.231 48 R C 1.546 177.825 176.300 -0.034 0.000 1.119 48 R CA 0.653 56.708 56.100 -0.075 0.000 0.970 48 R CB -0.112 30.164 30.300 -0.041 0.000 0.864 48 R HN 0.330 nan 8.270 nan 0.000 0.440 49 K N 0.000 120.395 120.400 -0.008 0.000 2.780 49 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 49 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 49 K CB 0.000 32.505 32.500 0.008 0.000 1.064 49 K HN 0.000 nan 8.250 nan 0.000 0.543