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 2tgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSHFNDcPD SHTQFcFHGT cRFLVQEDKP AcVcHSGYVG ARcEHADLLA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.844 176.094 -0.417 0.000 1.182 1 V CA 0.000 62.142 62.300 -0.263 0.000 1.235 1 V CB 0.000 31.711 31.823 -0.186 0.000 1.184 2 V N 1.324 120.800 119.914 -0.731 0.000 0.564 2 V HA -0.451 nan 4.120 nan 0.000 0.092 2 V C 1.029 176.772 176.094 -0.584 0.000 1.994 2 V CA 2.340 64.012 62.300 -1.048 0.000 3.465 2 V CB -1.222 30.193 31.823 -0.679 0.000 0.759 2 V HN 0.670 8.387 8.190 -0.789 0.000 0.788 3 S N 2.919 118.356 115.700 -0.439 0.000 2.433 3 S HA -0.439 nan 4.470 nan 0.000 0.276 3 S C 0.211 174.560 174.600 -0.418 0.000 1.122 3 S CA 2.537 60.443 58.200 -0.490 0.000 1.277 3 S CB -0.094 62.645 63.200 -0.769 0.000 1.198 3 S HN 0.165 8.147 8.310 -0.423 0.074 0.440 4 H N -0.879 118.173 119.070 -0.030 0.000 2.474 4 H HA 0.360 nan 4.556 nan 0.000 0.250 4 H C -0.873 174.490 175.328 0.058 0.000 1.307 4 H CA -1.277 54.770 56.048 -0.002 0.000 1.058 4 H CB -0.679 29.051 29.762 -0.054 0.000 1.693 4 H HN -0.105 7.819 8.280 -0.593 0.000 0.552 5 F N 1.004 120.930 119.950 -0.040 0.000 2.778 5 F HA 0.244 nan 4.527 nan 0.000 0.314 5 F C -1.860 173.953 175.800 0.023 0.000 1.073 5 F CA -1.908 56.071 58.000 -0.035 0.000 1.218 5 F CB 1.652 40.630 39.000 -0.038 0.000 1.037 5 F HN 0.263 8.657 8.300 0.265 0.065 0.594 6 N N 1.846 120.780 118.700 0.390 0.000 1.189 6 N HA -0.454 nan 4.740 nan 0.000 0.105 6 N C -2.075 173.444 175.510 0.015 0.000 0.794 6 N CA 1.547 54.705 53.050 0.180 0.000 0.837 6 N CB -1.578 37.011 38.487 0.169 0.000 0.971 6 N HN -0.558 8.166 8.380 0.574 0.000 0.657 7 D N -0.896 119.528 120.400 0.041 0.000 2.479 7 D HA 0.036 nan 4.640 nan 0.000 0.246 7 D C -0.210 176.105 176.300 0.026 0.000 1.336 7 D CA -1.005 52.993 54.000 -0.004 0.000 0.967 7 D CB 0.668 41.469 40.800 0.002 0.000 1.275 7 D HN -0.438 7.990 8.370 0.096 0.000 0.577 8 c N 1.035 119.639 118.600 0.006 0.000 2.592 8 c HA 0.111 nan 4.570 nan 0.000 0.408 8 c C -0.716 173.332 174.090 -0.071 0.000 1.436 8 c CA -2.775 53.542 56.329 -0.021 0.000 1.595 8 c CB -1.538 40.928 42.510 -0.074 0.000 2.487 8 c HN 0.280 8.496 8.230 -0.024 0.000 0.610 9 P HA -0.071 nan 4.420 nan 0.000 0.268 9 P C -0.923 176.295 177.300 -0.137 0.000 1.282 9 P CA -0.134 62.914 63.100 -0.087 0.000 0.880 9 P CB 0.028 31.694 31.700 -0.057 0.000 0.971 10 D N 7.263 127.596 120.400 -0.112 0.000 2.767 10 D HA 0.037 nan 4.640 nan 0.000 0.231 10 D C -0.134 176.095 176.300 -0.119 0.000 1.105 10 D CA 0.679 54.598 54.000 -0.136 0.000 1.024 10 D CB -1.619 39.110 40.800 -0.117 0.000 1.123 10 D HN 0.229 8.551 8.370 -0.080 0.000 0.470 11 S N 0.563 116.194 115.700 -0.115 0.000 2.591 11 S HA 0.002 nan 4.470 nan 0.000 0.235 11 S C 0.823 175.382 174.600 -0.068 0.000 1.074 11 S CA 1.042 59.197 58.200 -0.075 0.000 0.925 11 S CB 1.399 64.575 63.200 -0.041 0.000 0.818 11 S HN 0.154 8.296 8.310 -0.126 0.093 0.535 12 H N 1.921 120.885 119.070 -0.177 0.000 2.501 12 H HA 0.281 nan 4.556 nan 0.000 0.281 12 H C 1.589 176.797 175.328 -0.200 0.000 0.988 12 H CA 1.302 57.244 56.048 -0.176 0.000 1.232 12 H CB 1.465 31.118 29.762 -0.181 0.000 1.455 12 H HN -0.378 7.846 8.280 -0.093 0.000 0.501 13 T N 0.554 114.683 114.554 -0.709 0.000 3.093 13 T HA -0.277 nan 4.350 nan 0.000 0.270 13 T C 1.696 176.177 174.700 -0.365 0.000 1.170 13 T CA 1.936 63.693 62.100 -0.572 0.000 1.072 13 T CB -1.214 67.376 68.868 -0.464 0.000 0.863 13 T HN 0.032 7.935 8.240 -0.562 0.000 0.562 14 Q N 0.361 119.912 119.800 -0.415 0.000 2.596 14 Q HA -0.363 nan 4.340 nan 0.000 0.220 14 Q C 0.551 176.175 176.000 -0.628 0.000 0.983 14 Q CA 1.908 57.352 55.803 -0.599 0.000 0.912 14 Q CB -1.452 26.951 28.738 -0.558 0.000 0.951 14 Q HN 0.004 8.055 8.270 -0.368 -0.001 0.533 15 F N -2.151 117.514 119.950 -0.475 0.000 2.176 15 F HA -0.363 nan 4.527 nan 0.000 0.301 15 F C -0.863 174.747 175.800 -0.317 0.000 1.071 15 F CA 2.410 60.215 58.000 -0.325 0.000 1.289 15 F CB 0.285 39.141 39.000 -0.240 0.000 1.028 15 F HN -0.764 7.379 8.300 -0.217 0.026 0.494 16 c N -2.853 115.456 118.600 -0.485 0.000 2.498 16 c HA 0.273 nan 4.570 nan 0.000 0.316 16 c C 0.395 174.160 174.090 -0.542 0.000 1.209 16 c CA -1.291 54.750 56.329 -0.479 0.000 1.518 16 c CB 1.511 43.852 42.510 -0.281 0.000 2.147 16 c HN -0.468 7.484 8.230 -0.299 0.099 0.483 17 F N 3.426 123.163 119.950 -0.355 0.000 2.092 17 F HA 0.015 nan 4.527 nan 0.000 0.286 17 F C 1.225 176.616 175.800 -0.682 0.000 1.116 17 F CA 2.650 60.368 58.000 -0.470 0.000 1.185 17 F CB 0.698 39.432 39.000 -0.444 0.000 1.034 17 F HN 0.726 8.887 8.300 -0.066 0.099 0.479 18 H N -1.229 117.570 119.070 -0.451 0.000 2.423 18 H HA 0.239 nan 4.556 nan 0.000 0.227 18 H C -1.148 173.537 175.328 -1.071 0.000 1.596 18 H CA -1.059 54.297 56.048 -1.154 0.000 1.207 18 H CB -1.606 27.207 29.762 -1.582 0.000 1.595 18 H HN 0.189 8.343 8.280 -0.210 0.000 0.534 19 G N -0.499 108.015 108.800 -0.477 0.000 2.704 19 G HA2 0.205 nan 3.960 nan 0.000 0.279 19 G HA3 0.205 nan 3.960 nan 0.000 0.279 19 G C -1.349 173.544 174.900 -0.011 0.000 1.510 19 G CA 0.266 45.281 45.100 -0.141 0.000 1.144 19 G HN -0.741 7.237 8.290 -0.418 0.061 0.564 20 T N 2.910 117.533 114.554 0.115 0.000 3.182 20 T HA 0.277 nan 4.350 nan 0.000 0.274 20 T C 0.577 175.274 174.700 -0.004 0.000 0.997 20 T CA -1.788 60.345 62.100 0.055 0.000 1.082 20 T CB -2.153 66.739 68.868 0.041 0.000 1.005 20 T HN 0.191 8.547 8.240 0.195 0.000 0.688 21 c N 3.445 122.032 118.600 -0.021 0.000 2.601 21 c HA 0.516 nan 4.570 nan 0.000 0.409 21 c C -0.278 173.768 174.090 -0.074 0.000 1.293 21 c CA -2.181 54.133 56.329 -0.024 0.000 2.101 21 c CB -0.013 42.502 42.510 0.008 0.000 2.639 21 c HN 0.056 8.237 8.230 -0.028 0.033 0.592 22 R N 0.915 121.338 120.500 -0.128 0.000 2.215 22 R HA 0.437 nan 4.340 nan 0.000 0.336 22 R C -1.503 174.765 176.300 -0.053 0.000 0.996 22 R CA -1.752 54.183 56.100 -0.276 0.000 0.847 22 R CB 0.594 30.472 30.300 -0.704 0.000 1.127 22 R HN 0.898 9.111 8.270 -0.095 0.000 0.465 23 F N 6.531 126.397 119.950 -0.140 0.000 2.566 23 F HA 0.156 nan 4.527 nan 0.000 0.349 23 F C -1.370 174.444 175.800 0.023 0.000 1.245 23 F CA -3.395 54.572 58.000 -0.056 0.000 1.169 23 F CB 0.335 39.314 39.000 -0.035 0.000 1.470 23 F HN -0.088 8.277 8.300 0.108 0.000 0.634 24 L N 7.815 128.997 121.223 -0.069 0.000 2.652 24 L HA -0.231 nan 4.340 nan 0.000 0.284 24 L C 0.552 177.236 176.870 -0.311 0.000 1.204 24 L CA 0.349 55.141 54.840 -0.080 0.000 1.105 24 L CB -2.075 39.991 42.059 0.011 0.000 1.393 24 L HN 0.494 8.744 8.230 0.034 0.000 0.452 25 V N 6.531 126.196 119.914 -0.415 0.000 2.358 25 V HA -0.455 nan 4.120 nan 0.000 0.246 25 V C 2.408 178.367 176.094 -0.226 0.000 1.047 25 V CA 4.039 66.033 62.300 -0.510 0.000 1.035 25 V CB -0.958 30.651 31.823 -0.356 0.000 0.658 25 V HN 0.902 8.941 8.190 -0.251 0.000 0.452 26 Q N 0.055 119.799 119.800 -0.093 0.000 2.364 26 Q HA -0.231 nan 4.340 nan 0.000 0.209 26 Q C 0.995 176.965 176.000 -0.051 0.000 0.977 26 Q CA 2.640 58.419 55.803 -0.041 0.000 0.885 26 Q CB -1.295 27.455 28.738 0.020 0.000 0.941 26 Q HN 0.262 8.505 8.270 -0.046 0.000 0.464 27 E N -1.213 118.944 120.200 -0.072 0.000 2.526 27 E HA 0.054 nan 4.350 nan 0.000 0.208 27 E C -1.265 175.300 176.600 -0.059 0.000 0.997 27 E CA -0.773 55.594 56.400 -0.055 0.000 0.961 27 E CB 0.649 30.323 29.700 -0.042 0.000 1.030 27 E HN -0.548 7.617 8.360 -0.095 0.138 0.483 28 D N -4.252 116.086 120.400 -0.104 0.000 2.860 28 D HA -0.477 nan 4.640 nan 0.000 0.229 28 D C -1.117 175.251 176.300 0.113 0.000 1.169 28 D CA 1.236 55.211 54.000 -0.042 0.000 0.737 28 D CB -2.258 38.569 40.800 0.044 0.000 1.080 28 D HN -0.084 8.039 8.370 -0.160 0.151 0.424 29 K N -1.825 118.580 120.400 0.007 0.000 2.394 29 K HA 0.498 nan 4.320 nan 0.000 0.260 29 K C -2.899 173.725 176.600 0.040 0.000 0.967 29 K CA -3.474 52.801 56.287 -0.020 0.000 0.855 29 K CB 2.161 34.607 32.500 -0.091 0.000 1.101 29 K HN -0.221 7.848 8.250 -0.105 0.118 0.433 30 P HA 0.102 nan 4.420 nan 0.000 0.276 30 P C -1.911 175.294 177.300 -0.158 0.000 1.235 30 P CA -0.122 62.954 63.100 -0.039 0.000 0.772 30 P CB 0.444 32.097 31.700 -0.079 0.000 0.871 31 A N 4.800 127.636 122.820 0.027 0.000 2.393 31 A HA 0.374 nan 4.320 nan 0.000 0.306 31 A C -2.179 175.467 177.584 0.104 0.000 1.050 31 A CA -1.085 51.020 52.037 0.113 0.000 0.724 31 A CB 3.766 22.802 19.000 0.059 0.000 1.248 31 A HN 0.726 8.894 8.150 0.030 0.000 0.424 32 c N 1.143 119.830 118.600 0.144 0.000 2.456 32 c HA 0.707 nan 4.570 nan 0.000 0.325 32 c C 0.173 174.293 174.090 0.049 0.000 1.217 32 c CA -1.696 54.679 56.329 0.078 0.000 1.687 32 c CB 1.472 44.017 42.510 0.059 0.000 2.270 32 c HN 0.281 8.622 8.230 0.186 0.000 0.499 33 V N 5.122 125.054 119.914 0.031 0.000 2.339 33 V HA 0.127 nan 4.120 nan 0.000 0.261 33 V C -0.653 175.482 176.094 0.068 0.000 1.058 33 V CA -0.543 61.784 62.300 0.044 0.000 0.897 33 V CB -0.252 31.589 31.823 0.030 0.000 1.052 33 V HN 0.647 8.746 8.190 0.016 0.100 0.480 34 c N 7.489 126.127 118.600 0.063 0.000 2.596 34 c HA -0.116 nan 4.570 nan 0.000 0.414 34 c C 0.723 174.910 174.090 0.162 0.000 1.396 34 c CA -0.347 56.022 56.329 0.067 0.000 1.698 34 c CB -1.893 40.661 42.510 0.073 0.000 2.572 34 c HN 0.653 8.917 8.230 0.057 0.000 0.604 35 H N 5.370 124.424 119.070 -0.028 0.000 2.998 35 H HA -0.176 nan 4.556 nan 0.000 0.353 35 H C 0.303 175.752 175.328 0.201 0.000 1.099 35 H CA -0.212 55.863 56.048 0.045 0.000 1.393 35 H CB 1.034 30.765 29.762 -0.052 0.000 1.343 35 H HN 0.571 8.773 8.280 0.046 0.105 0.609 36 S N 1.735 117.586 115.700 0.253 0.000 2.560 36 S HA -0.236 nan 4.470 nan 0.000 0.323 36 S C 0.296 174.999 174.600 0.172 0.000 1.191 36 S CA 1.078 59.377 58.200 0.166 0.000 1.231 36 S CB -1.152 62.099 63.200 0.086 0.000 1.224 36 S HN 0.365 8.779 8.310 0.172 0.000 0.545 37 G N 3.030 111.918 108.800 0.145 0.000 2.175 37 G HA2 -0.297 nan 3.960 nan 0.000 0.182 37 G HA3 -0.297 nan 3.960 nan 0.000 0.182 37 G C -1.857 173.031 174.900 -0.021 0.000 1.003 37 G CA -0.267 44.851 45.100 0.029 0.000 0.666 37 G HN -0.023 8.358 8.290 0.151 0.000 0.506 38 Y N 0.415 120.724 120.300 0.016 0.000 2.487 38 Y HA 0.654 nan 4.550 nan 0.000 0.337 38 Y C -0.473 175.438 175.900 0.019 0.000 1.076 38 Y CA -0.946 57.153 58.100 -0.002 0.000 1.115 38 Y CB 2.109 40.551 38.460 -0.029 0.000 1.235 38 Y HN -0.237 8.307 8.280 0.440 0.000 0.468 39 V N -3.418 116.626 119.914 0.217 0.000 3.155 39 V HA 0.761 nan 4.120 nan 0.000 0.313 39 V C -1.819 174.362 176.094 0.145 0.000 1.162 39 V CA -2.612 59.779 62.300 0.152 0.000 1.048 39 V CB 3.874 35.774 31.823 0.128 0.000 1.092 39 V HN 1.061 9.278 8.190 0.235 0.114 0.447 40 G N -1.741 107.136 108.800 0.128 0.000 2.592 40 G HA2 -0.171 nan 3.960 nan 0.000 0.685 40 G HA3 -0.171 nan 3.960 nan 0.000 0.685 40 G C -0.198 174.701 174.900 -0.001 0.000 1.278 40 G CA -0.248 44.924 45.100 0.120 0.000 0.822 40 G HN 0.010 8.365 8.290 0.108 0.000 0.652 41 A N 2.894 125.706 122.820 -0.012 0.000 1.948 41 A HA -0.238 nan 4.320 nan 0.000 0.220 41 A C 0.634 177.981 177.584 -0.395 0.000 1.177 41 A CA 2.817 54.782 52.037 -0.120 0.000 0.636 41 A CB -0.305 18.666 19.000 -0.049 0.000 0.815 41 A HN 0.674 8.852 8.150 0.046 0.000 0.449 42 R N -5.698 114.623 120.500 -0.298 0.000 2.426 42 R HA 0.190 nan 4.340 nan 0.000 0.263 42 R C -1.072 175.138 176.300 -0.151 0.000 0.961 42 R CA -1.544 54.365 56.100 -0.317 0.000 1.086 42 R CB -1.031 29.236 30.300 -0.054 0.000 1.186 42 R HN -0.217 7.954 8.270 -0.161 0.003 0.537 43 c N -0.101 118.398 118.600 -0.169 0.000 3.267 43 c HA -0.369 nan 4.570 nan 0.000 0.260 43 c C -0.064 173.965 174.090 -0.102 0.000 1.396 43 c CA 1.237 57.490 56.329 -0.126 0.000 2.176 43 c CB -3.149 39.260 42.510 -0.169 0.000 1.417 43 c HN 0.157 8.089 8.230 -0.179 0.191 0.517 44 E N -0.929 119.176 120.200 -0.158 0.000 2.541 44 E HA 0.057 nan 4.350 nan 0.000 0.219 44 E C -0.331 176.205 176.600 -0.106 0.000 0.922 44 E CA -0.298 56.028 56.400 -0.124 0.000 1.095 44 E CB 1.456 30.961 29.700 -0.325 0.000 1.112 44 E HN 0.092 8.258 8.360 -0.323 0.000 0.516 45 H N 1.966 121.133 119.070 0.161 0.000 2.741 45 H HA 0.218 nan 4.556 nan 0.000 0.282 45 H C -1.385 173.976 175.328 0.056 0.000 1.122 45 H CA -2.292 53.799 56.048 0.073 0.000 1.293 45 H CB -0.530 29.250 29.762 0.029 0.000 1.415 45 H HN -0.062 8.116 8.280 -0.170 0.000 0.472 46 A N 5.801 128.599 122.820 -0.035 0.000 2.522 46 A HA -0.171 nan 4.320 nan 0.000 0.256 46 A C 0.434 177.939 177.584 -0.132 0.000 1.086 46 A CA -0.010 51.829 52.037 -0.330 0.000 0.763 46 A CB 0.053 18.718 19.000 -0.559 0.000 1.024 46 A HN 0.506 8.633 8.150 -0.039 0.000 0.502 47 D N 6.349 126.684 120.400 -0.108 0.000 2.652 47 D HA -0.050 nan 4.640 nan 0.000 0.247 47 D C 1.071 177.341 176.300 -0.050 0.000 1.232 47 D CA -0.414 53.564 54.000 -0.035 0.000 0.863 47 D CB -0.602 40.196 40.800 -0.004 0.000 1.023 47 D HN 0.347 8.511 8.370 -0.167 0.107 0.474 48 L N -0.830 120.351 121.223 -0.069 0.000 3.309 48 L HA -0.539 nan 4.340 nan 0.000 0.206 48 L C 1.019 177.854 176.870 -0.059 0.000 4.158 48 L CA 2.557 57.357 54.840 -0.066 0.000 0.639 48 L CB -0.681 41.349 42.059 -0.049 0.000 3.267 48 L HN 0.357 8.446 8.230 -0.075 0.096 0.432 49 L N -0.349 120.850 121.223 -0.041 0.000 2.711 49 L HA 0.001 nan 4.340 nan 0.000 0.242 49 L C 0.356 177.208 176.870 -0.029 0.000 1.153 49 L CA -0.543 54.278 54.840 -0.032 0.000 0.898 49 L CB -0.191 41.855 42.059 -0.022 0.000 1.044 49 L HN -0.096 8.114 8.230 -0.034 0.000 0.437 50 A N 0.000 122.796 122.820 -0.039 0.000 0.000 50 A HA 0.000 nan 4.320 nan 0.000 0.000 50 A CA 0.000 52.011 52.037 -0.044 0.000 0.000 50 A CB 0.000 18.945 19.000 -0.092 0.000 0.000 50 A HN 0.000 7.958 8.150 -0.043 0.167 0.000