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 2odk_1_C DATA FIRST_RESID 2 DATA SEQUENCE HVWPVQDAKA RFSEFLDACI TEGPQIVSRR GAEEAVLVPI GEWRRLQAAA 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 H HA 0.000 4.556 4.556 0.000 0.000 0.296 2 H C 0.000 175.461 175.328 0.221 0.000 0.993 2 H CA 0.000 56.115 56.048 0.112 0.000 1.023 2 H CB 0.000 29.817 29.762 0.091 0.000 1.292 3 V N 3.722 123.360 119.914 -0.460 0.000 2.357 3 V HA 0.297 4.417 4.120 -0.001 0.000 0.284 3 V C -0.890 175.095 176.094 -0.181 0.000 1.018 3 V CA -0.459 61.766 62.300 -0.125 0.000 0.841 3 V CB 0.829 32.583 31.823 -0.116 0.000 0.991 3 V HN 0.605 8.795 8.190 0.000 0.000 0.437 4 W N 6.171 127.456 121.300 -0.025 0.000 2.329 4 W HA 0.545 5.204 4.660 -0.001 0.000 0.312 4 W C -2.381 174.095 176.519 -0.072 0.000 1.054 4 W CA -2.614 54.719 57.345 -0.019 0.000 1.245 4 W CB 0.903 30.343 29.460 -0.032 0.000 1.255 4 W HN 0.330 8.510 8.180 0.000 0.000 0.436 5 P HA -0.109 4.311 4.420 0.000 0.000 0.268 5 P C 1.019 178.349 177.300 0.050 0.000 1.208 5 P CA 0.119 63.255 63.100 0.060 0.000 0.777 5 P CB 1.028 32.745 31.700 0.029 0.000 0.875 6 V N 2.611 122.531 119.914 0.010 0.000 2.324 6 V HA -0.301 3.818 4.120 -0.001 0.000 0.250 6 V C 2.114 178.193 176.094 -0.025 0.000 1.060 6 V CA 2.396 64.680 62.300 -0.028 0.000 1.042 6 V CB -1.055 30.754 31.823 -0.023 0.000 0.650 6 V HN 0.662 8.852 8.190 0.000 0.000 0.450 7 Q N -1.164 118.637 119.800 0.002 0.000 2.224 7 Q HA -0.215 4.125 4.340 -0.001 0.000 0.203 7 Q C 1.622 177.644 176.000 0.036 0.000 0.970 7 Q CA 2.025 57.833 55.803 0.009 0.000 0.865 7 Q CB -0.666 28.079 28.738 0.012 0.000 0.922 7 Q HN 0.638 8.908 8.270 0.000 0.000 0.445 8 D N 1.496 121.941 120.400 0.075 0.000 2.183 8 D HA 0.067 4.706 4.640 -0.001 0.000 0.205 8 D C 1.937 178.361 176.300 0.208 0.000 0.962 8 D CA 1.371 55.471 54.000 0.166 0.000 0.849 8 D CB -0.105 40.821 40.800 0.210 0.000 0.978 8 D HN 0.375 8.745 8.370 0.000 0.000 0.488 9 A N 1.273 124.114 122.820 0.034 0.000 1.933 9 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 9 A C 2.088 179.555 177.584 -0.195 0.000 1.175 9 A CA 1.654 53.417 52.037 -0.456 0.000 0.628 9 A CB -0.404 18.019 19.000 -0.962 0.000 0.814 9 A HN 0.151 8.301 8.150 0.000 0.000 0.444 10 K N -0.398 119.962 120.400 -0.067 0.000 2.001 10 K HA -0.008 4.311 4.320 -0.001 0.000 0.208 10 K C 2.175 178.807 176.600 0.054 0.000 1.048 10 K CA 1.148 57.429 56.287 -0.008 0.000 0.932 10 K CB -0.354 32.121 32.500 -0.041 0.000 0.715 10 K HN 0.315 8.565 8.250 0.000 0.000 0.437 11 A N 1.184 124.039 122.820 0.059 0.000 1.972 11 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 11 A C 1.429 179.081 177.584 0.113 0.000 1.169 11 A CA 1.267 53.349 52.037 0.076 0.000 0.635 11 A CB -0.217 18.828 19.000 0.074 0.000 0.810 11 A HN 0.333 8.483 8.150 0.000 0.000 0.446 12 R N -1.965 118.624 120.500 0.147 0.000 2.767 12 R HA 0.286 4.626 4.340 -0.001 0.000 0.377 12 R C 0.598 176.955 176.300 0.095 0.000 1.151 12 R CA -0.384 55.820 56.100 0.174 0.000 1.046 12 R CB -0.173 30.327 30.300 0.333 0.000 1.404 12 R HN 0.460 8.730 8.270 0.000 0.000 0.580 13 F N 0.694 120.624 119.950 -0.032 0.000 2.161 13 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 13 F C 1.876 177.687 175.800 0.018 0.000 1.089 13 F CA 1.693 59.671 58.000 -0.037 0.000 1.282 13 F CB 0.215 39.197 39.000 -0.030 0.000 1.010 13 F HN 0.013 8.313 8.300 0.000 0.000 0.485 14 S N -0.397 115.333 115.700 0.050 0.000 2.399 14 S HA -0.229 4.241 4.470 -0.001 0.000 0.231 14 S C 1.970 176.505 174.600 -0.108 0.000 1.022 14 S CA 1.313 59.487 58.200 -0.044 0.000 0.983 14 S CB -0.421 62.806 63.200 0.045 0.000 0.803 14 S HN 0.606 8.916 8.310 0.000 0.000 0.480 15 E N 0.171 120.348 120.200 -0.037 0.000 2.107 15 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 15 E C 1.825 178.377 176.600 -0.080 0.000 0.982 15 E CA 0.704 57.116 56.400 0.021 0.000 0.809 15 E CB -0.192 29.619 29.700 0.185 0.000 0.756 15 E HN 0.501 8.861 8.360 0.000 0.000 0.459 16 F N 1.342 120.944 119.950 -0.580 0.000 2.126 16 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 16 F C 1.976 177.380 175.800 -0.660 0.000 1.096 16 F CA 1.333 58.727 58.000 -1.011 0.000 1.255 16 F CB -0.334 37.852 39.000 -1.356 0.000 0.997 16 F HN 0.162 8.462 8.300 0.000 0.000 0.479 17 L N 0.588 121.411 121.223 -0.666 0.000 2.056 17 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 17 L C 1.973 178.635 176.870 -0.346 0.000 1.078 17 L CA 2.009 56.488 54.840 -0.602 0.000 0.749 17 L CB -1.213 40.508 42.059 -0.563 0.000 0.901 17 L HN 0.043 8.273 8.230 0.000 0.000 0.433 18 D N -0.146 120.117 120.400 -0.227 0.000 2.178 18 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 18 D C 2.150 178.386 176.300 -0.108 0.000 0.980 18 D CA 1.386 55.309 54.000 -0.128 0.000 0.842 18 D CB 0.022 40.782 40.800 -0.066 0.000 0.948 18 D HN 0.508 8.878 8.370 0.000 0.000 0.472 19 A N 0.575 123.333 122.820 -0.103 0.000 1.898 19 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 19 A C 2.531 180.055 177.584 -0.100 0.000 1.181 19 A CA 1.521 53.538 52.037 -0.034 0.000 0.620 19 A CB -1.134 17.936 19.000 0.118 0.000 0.819 19 A HN 0.442 8.592 8.150 0.000 0.000 0.442 20 C N -0.306 118.848 119.300 -0.245 0.000 2.398 20 C HA -0.116 4.344 4.460 -0.001 0.000 0.276 20 C C 2.483 177.386 174.990 -0.144 0.000 1.222 20 C CA 1.387 60.254 59.018 -0.251 0.000 1.746 20 C CB -1.331 26.154 27.740 -0.424 0.000 2.039 20 C HN 0.573 8.803 8.230 0.000 0.000 0.470 21 I N 1.200 121.689 120.570 -0.135 0.000 2.480 21 I HA -0.077 4.092 4.170 -0.001 0.000 0.251 21 I C 2.661 178.747 176.117 -0.052 0.000 1.124 21 I CA 1.876 63.125 61.300 -0.084 0.000 1.444 21 I CB -0.361 37.590 38.000 -0.083 0.000 1.098 21 I HN 0.585 8.795 8.210 0.000 0.000 0.428 22 T N -3.143 111.382 114.554 -0.047 0.000 3.057 22 T HA 0.019 4.368 4.350 -0.001 0.000 0.254 22 T C 1.491 176.182 174.700 -0.015 0.000 1.094 22 T CA 0.500 62.584 62.100 -0.026 0.000 1.088 22 T CB 0.267 69.124 68.868 -0.020 0.000 0.934 22 T HN 0.401 8.641 8.240 0.000 0.000 0.497 23 E N 0.765 120.956 120.200 -0.014 0.000 2.357 23 E HA 0.467 4.817 4.350 -0.001 0.000 0.202 23 E C 0.832 177.434 176.600 0.005 0.000 0.855 23 E CA 0.511 56.913 56.400 0.003 0.000 1.048 23 E CB 0.999 30.711 29.700 0.020 0.000 1.037 23 E HN 0.573 8.933 8.360 0.000 0.000 0.499 24 G N 0.710 109.505 108.800 -0.009 0.000 2.368 24 G HA2 0.048 4.007 3.960 -0.001 0.000 0.302 24 G HA3 0.048 4.007 3.960 -0.001 0.000 0.302 24 G C -2.978 171.909 174.900 -0.022 0.000 1.329 24 G CA -0.946 44.151 45.100 -0.006 0.000 0.935 24 G HN -0.071 8.219 8.290 0.000 0.000 0.590 25 P HA 0.160 4.580 4.420 0.000 0.000 0.263 25 P C -0.694 176.601 177.300 -0.008 0.000 1.175 25 P CA 0.481 63.559 63.100 -0.037 0.000 0.761 25 P CB 0.454 32.158 31.700 0.008 0.000 0.794 26 Q N 2.714 122.460 119.800 -0.091 0.000 2.331 26 Q HA 0.448 4.788 4.340 -0.001 0.000 0.267 26 Q C 0.005 176.102 176.000 0.161 0.000 1.006 26 Q CA -0.590 55.241 55.803 0.047 0.000 0.818 26 Q CB 1.894 30.476 28.738 -0.260 0.000 1.276 26 Q HN 0.446 8.716 8.270 0.000 0.000 0.450 27 I N 1.263 122.025 120.570 0.320 0.000 2.499 27 I HA 0.357 4.526 4.170 -0.001 0.000 0.296 27 I C 0.148 176.501 176.117 0.394 0.000 0.992 27 I CA -0.923 60.542 61.300 0.275 0.000 1.297 27 I CB 1.593 39.698 38.000 0.174 0.000 1.410 27 I HN 0.196 8.406 8.210 0.000 0.000 0.507 28 V N 5.512 125.587 119.914 0.270 0.000 2.555 28 V HA 0.618 4.737 4.120 -0.001 0.000 0.302 28 V C -0.116 176.040 176.094 0.104 0.000 1.038 28 V CA -0.101 62.303 62.300 0.174 0.000 0.887 28 V CB 1.979 33.839 31.823 0.062 0.000 0.991 28 V HN 0.885 9.075 8.190 0.000 0.000 0.434 29 S N 6.632 122.380 115.700 0.079 0.000 2.607 29 S HA 0.808 5.278 4.470 -0.001 0.000 0.303 29 S C -0.647 173.968 174.600 0.025 0.000 1.086 29 S CA -0.971 57.256 58.200 0.045 0.000 0.995 29 S CB 2.007 65.226 63.200 0.032 0.000 1.084 29 S HN 0.829 9.139 8.310 0.000 0.000 0.507 30 R N 0.157 120.667 120.500 0.016 0.000 2.621 30 R HA 0.556 4.895 4.340 -0.001 0.000 0.292 30 R C -0.309 175.994 176.300 0.006 0.000 0.969 30 R CA -0.907 55.198 56.100 0.008 0.000 0.887 30 R CB 1.287 31.590 30.300 0.005 0.000 1.180 30 R HN 0.846 9.116 8.270 0.000 0.000 0.450 31 R N 1.068 121.570 120.500 0.003 0.000 3.627 31 R HA -0.247 4.092 4.340 -0.001 0.000 0.281 31 R C 0.555 176.855 176.300 0.000 0.000 1.140 31 R CA 0.778 56.878 56.100 0.001 0.000 0.761 31 R CB -1.692 28.608 30.300 0.001 0.000 1.181 31 R HN 1.203 9.473 8.270 0.000 0.000 0.472 32 G N -1.778 107.022 108.800 -0.000 0.000 2.162 32 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 32 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 32 G C 0.108 175.007 174.900 -0.000 0.000 0.976 32 G CA 0.356 45.453 45.100 -0.004 0.000 0.655 32 G HN 0.879 9.169 8.290 0.000 0.000 0.533 33 A N -0.062 122.762 122.820 0.006 0.000 2.330 33 A HA 0.737 5.057 4.320 -0.001 0.000 0.327 33 A C 0.205 177.800 177.584 0.019 0.000 1.155 33 A CA -0.395 51.649 52.037 0.010 0.000 0.803 33 A CB 0.790 19.796 19.000 0.010 0.000 1.208 33 A HN 0.426 8.576 8.150 0.000 0.000 0.477 34 E N 1.103 121.317 120.200 0.023 0.000 2.414 34 E HA 0.077 4.427 4.350 -0.001 0.000 0.263 34 E C -0.067 176.554 176.600 0.035 0.000 1.000 34 E CA 0.060 56.482 56.400 0.036 0.000 0.914 34 E CB 0.851 30.575 29.700 0.039 0.000 0.948 34 E HN 0.662 9.022 8.360 0.000 0.000 0.444 35 E N 0.403 120.629 120.200 0.043 0.000 2.444 35 E HA 0.224 4.574 4.350 -0.001 0.000 0.203 35 E C -0.093 176.530 176.600 0.037 0.000 0.847 35 E CA 0.235 56.655 56.400 0.034 0.000 1.142 35 E CB 1.026 30.743 29.700 0.029 0.000 1.125 35 E HN 0.472 8.832 8.360 0.000 0.000 0.521 36 A N 0.475 123.327 122.820 0.054 0.000 2.599 36 A HA 0.639 4.959 4.320 -0.001 0.000 0.290 36 A C -1.633 175.996 177.584 0.075 0.000 1.101 36 A CA -0.427 51.638 52.037 0.047 0.000 0.674 36 A CB 1.985 21.007 19.000 0.036 0.000 1.277 36 A HN -0.033 8.117 8.150 0.000 0.000 0.419 37 V N 0.589 120.524 119.914 0.035 0.000 2.760 37 V HA 0.676 4.796 4.120 -0.001 0.000 0.309 37 V C -1.708 174.352 176.094 -0.056 0.000 1.077 37 V CA -0.639 61.677 62.300 0.028 0.000 0.910 37 V CB 1.588 33.425 31.823 0.023 0.000 1.008 37 V HN 1.163 9.353 8.190 0.000 0.000 0.424 38 L N 7.336 128.480 121.223 -0.131 0.000 2.265 38 L HA 0.701 5.040 4.340 -0.001 0.000 0.288 38 L C -0.582 176.142 176.870 -0.245 0.000 1.058 38 L CA 0.401 55.081 54.840 -0.267 0.000 0.809 38 L CB 1.401 43.092 42.059 -0.615 0.000 1.179 38 L HN 0.547 8.777 8.230 0.000 0.000 0.429 39 V N 6.707 126.506 119.914 -0.192 0.000 2.555 39 V HA 0.532 4.652 4.120 -0.001 0.000 0.302 39 V C -2.091 173.958 176.094 -0.075 0.000 1.038 39 V CA -1.688 60.555 62.300 -0.095 0.000 0.887 39 V CB 1.712 33.527 31.823 -0.014 0.000 0.991 39 V HN 0.697 8.887 8.190 0.000 0.000 0.434 40 P HA 0.158 4.578 4.420 0.000 0.000 0.269 40 P C 0.742 178.069 177.300 0.045 0.000 1.209 40 P CA -0.100 62.986 63.100 -0.023 0.000 0.776 40 P CB 0.730 32.421 31.700 -0.015 0.000 0.876 41 I N 2.718 123.311 120.570 0.038 0.000 2.315 41 I HA -0.091 4.078 4.170 -0.001 0.000 0.248 41 I C 2.012 178.212 176.117 0.139 0.000 1.117 41 I CA 1.937 63.297 61.300 0.100 0.000 1.404 41 I CB -1.013 37.024 38.000 0.062 0.000 1.071 41 I HN 0.483 8.693 8.210 0.000 0.000 0.419 42 G N -0.399 108.449 108.800 0.079 0.000 2.402 42 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 42 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 42 G C 1.537 176.478 174.900 0.068 0.000 1.162 42 G CA 0.491 45.627 45.100 0.061 0.000 0.777 42 G HN 0.439 8.729 8.290 0.000 0.000 0.539 43 E N -0.408 119.840 120.200 0.080 0.000 2.085 43 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 43 E C 2.012 178.687 176.600 0.125 0.000 0.994 43 E CA 0.801 57.249 56.400 0.080 0.000 0.801 43 E CB -0.317 29.430 29.700 0.079 0.000 0.743 43 E HN 0.692 9.052 8.360 0.000 0.000 0.453 44 W N 2.108 123.398 121.300 -0.017 0.000 2.355 44 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 44 W C 1.946 178.460 176.519 -0.008 0.000 1.206 44 W CA 1.245 58.583 57.345 -0.012 0.000 1.284 44 W CB -0.153 29.299 29.460 -0.013 0.000 1.145 44 W HN -0.022 8.158 8.180 0.000 0.000 0.502 45 R N -0.001 120.500 120.500 0.002 0.000 2.096 45 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 45 R C 2.384 178.584 176.300 -0.167 0.000 1.127 45 R CA 1.553 57.573 56.100 -0.132 0.000 0.968 45 R CB -0.462 29.843 30.300 0.007 0.000 0.861 45 R HN 0.226 8.496 8.270 0.000 0.000 0.440 46 R N 0.343 120.785 120.500 -0.096 0.000 2.090 46 R HA -0.083 4.256 4.340 -0.001 0.000 0.228 46 R C 2.275 178.497 176.300 -0.130 0.000 1.110 46 R CA 0.783 56.831 56.100 -0.087 0.000 0.973 46 R CB -0.377 29.898 30.300 -0.041 0.000 0.869 46 R HN 0.096 8.366 8.270 0.000 0.000 0.440 47 L N 1.498 122.619 121.223 -0.169 0.000 2.083 47 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 47 L C 1.962 178.647 176.870 -0.308 0.000 1.083 47 L CA 1.802 56.516 54.840 -0.209 0.000 0.752 47 L CB -0.252 41.687 42.059 -0.200 0.000 0.899 47 L HN 0.144 8.374 8.230 0.000 0.000 0.433 48 Q N -1.017 118.507 119.800 -0.460 0.000 2.137 48 Q HA -0.053 4.287 4.340 -0.001 0.000 0.198 48 Q C 2.277 178.135 176.000 -0.237 0.000 0.960 48 Q CA 1.204 56.748 55.803 -0.432 0.000 0.847 48 Q CB -0.291 28.112 28.738 -0.558 0.000 0.915 48 Q HN 0.669 8.939 8.270 0.000 0.000 0.448 49 A N 1.181 123.889 122.820 -0.188 0.000 1.933 49 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 49 A C 2.231 179.758 177.584 -0.095 0.000 1.175 49 A CA 1.660 53.627 52.037 -0.116 0.000 0.628 49 A CB -0.594 18.354 19.000 -0.088 0.000 0.814 49 A HN 0.388 8.538 8.150 0.000 0.000 0.444 50 A N -0.430 122.328 122.820 -0.102 0.000 1.872 50 A HA 0.488 4.808 4.320 -0.001 0.000 0.214 50 A C 1.649 179.189 177.584 -0.075 0.000 1.187 50 A CA 1.320 53.311 52.037 -0.076 0.000 0.614 50 A CB -0.815 18.143 19.000 -0.071 0.000 0.826 50 A HN 0.991 9.141 8.150 0.000 0.000 0.442 51 A N 0.000 122.761 122.820 -0.098 0.000 0.000 51 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 51 A CA 0.000 51.987 52.037 -0.083 0.000 0.000 51 A CB 0.000 18.945 19.000 -0.093 0.000 0.000 51 A HN 0.000 8.150 8.150 0.000 0.000 0.000