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 3izb_1_X DATA FIRST_RESID 31 DATA SEQUENCE YFLDVKCPGC LNITTVFSHA QTAVTCESCS TILCTPTGGK AKLSEGTSFR 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 31 Y HA 0.000 nan 4.550 nan 0.000 0.201 31 Y C 0.000 175.618 175.900 -0.470 0.000 1.272 31 Y CA 0.000 57.752 58.100 -0.581 0.000 1.940 31 Y CB 0.000 38.134 38.460 -0.543 0.000 1.050 32 F N 1.963 121.960 119.950 0.079 0.000 2.443 32 F HA 0.777 5.304 4.527 0.000 0.000 0.335 32 F C -0.577 175.344 175.800 0.201 0.000 1.104 32 F CA -0.970 57.081 58.000 0.084 0.000 1.013 32 F CB 1.677 40.708 39.000 0.052 0.000 1.136 32 F HN 0.288 nan 8.300 nan 0.000 0.470 33 L N 2.351 123.814 121.223 0.399 0.000 2.470 33 L HA 0.539 4.879 4.340 0.000 0.000 0.268 33 L C -1.615 175.426 176.870 0.283 0.000 0.964 33 L CA -0.387 54.704 54.840 0.417 0.000 0.839 33 L CB 1.949 44.255 42.059 0.412 0.000 1.276 33 L HN 0.636 nan 8.230 nan 0.000 0.403 34 D N 3.164 123.701 120.400 0.229 0.000 2.232 34 D HA 0.622 5.262 4.640 0.000 0.000 0.242 34 D C -0.815 175.551 176.300 0.110 0.000 1.093 34 D CA -0.100 53.987 54.000 0.145 0.000 0.845 34 D CB 1.477 42.345 40.800 0.114 0.000 1.124 34 D HN 0.514 nan 8.370 nan 0.000 0.467 35 V N 0.520 120.489 119.914 0.092 0.000 3.001 35 V HA 0.678 4.798 4.120 0.000 0.000 0.314 35 V C -0.670 175.454 176.094 0.050 0.000 1.099 35 V CA -0.988 61.354 62.300 0.070 0.000 0.989 35 V CB 2.066 33.939 31.823 0.083 0.000 1.040 35 V HN 0.409 nan 8.190 nan 0.000 0.434 36 K N 1.037 121.458 120.400 0.034 0.000 2.443 36 K HA 0.571 4.891 4.320 0.000 0.000 0.252 36 K C -1.301 175.312 176.600 0.021 0.000 0.933 36 K CA -0.500 55.802 56.287 0.026 0.000 0.792 36 K CB 2.033 34.544 32.500 0.017 0.000 1.185 36 K HN 0.932 nan 8.250 nan 0.000 0.425 37 C N 4.079 123.390 119.300 0.020 0.000 2.629 37 C HA 0.091 4.551 4.460 0.000 0.000 0.410 37 C C -0.867 174.129 174.990 0.010 0.000 1.339 37 C CA -1.305 57.722 59.018 0.016 0.000 1.810 37 C CB -0.333 27.416 27.740 0.015 0.000 2.549 37 C HN 0.654 nan 8.230 nan 0.000 0.589 38 P HA -0.005 nan 4.420 nan 0.000 0.215 38 P C 1.637 178.940 177.300 0.004 0.000 1.157 38 P CA 1.628 64.731 63.100 0.004 0.000 0.859 38 P CB 0.052 31.753 31.700 0.002 0.000 0.786 39 G N -0.573 108.229 108.800 0.004 0.000 2.394 39 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 39 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 39 G C 1.549 176.452 174.900 0.005 0.000 1.176 39 G CA 0.914 46.017 45.100 0.003 0.000 0.786 39 G HN 0.232 nan 8.290 nan 0.000 0.533 40 C N -0.117 119.187 119.300 0.006 0.000 2.435 40 C HA 0.256 4.716 4.460 0.000 0.000 0.279 40 C C 1.792 176.787 174.990 0.008 0.000 1.321 40 C CA 0.352 59.374 59.018 0.008 0.000 1.752 40 C CB -1.072 26.674 27.740 0.010 0.000 1.959 40 C HN 0.534 nan 8.230 nan 0.000 0.500 41 L N -0.299 120.929 121.223 0.008 0.000 4.696 41 L HA -0.214 4.126 4.340 0.000 0.000 0.425 41 L C 0.150 177.026 176.870 0.011 0.000 1.115 41 L CA 0.418 55.263 54.840 0.008 0.000 0.996 41 L CB -2.347 39.716 42.059 0.006 0.000 2.077 41 L HN 0.576 nan 8.230 nan 0.000 0.792 42 N N 0.323 119.031 118.700 0.013 0.000 2.482 42 N HA 0.721 5.461 4.740 0.000 0.000 0.279 42 N C -0.209 175.313 175.510 0.020 0.000 1.182 42 N CA -0.728 52.331 53.050 0.015 0.000 0.969 42 N CB 1.456 39.952 38.487 0.016 0.000 1.201 42 N HN 0.068 nan 8.380 nan 0.000 0.523 43 I N 0.453 121.036 120.570 0.022 0.000 2.460 43 I HA 0.407 4.577 4.170 0.000 0.000 0.298 43 I C -0.052 176.086 176.117 0.035 0.000 0.989 43 I CA -0.508 60.810 61.300 0.029 0.000 1.173 43 I CB 1.682 39.699 38.000 0.028 0.000 1.338 43 I HN 0.481 nan 8.210 nan 0.000 0.456 44 T N 0.176 114.758 114.554 0.047 0.000 2.816 44 T HA 0.558 4.908 4.350 0.000 0.000 0.299 44 T C -0.468 174.276 174.700 0.074 0.000 1.230 44 T CA -0.899 61.234 62.100 0.055 0.000 1.007 44 T CB 1.907 70.809 68.868 0.057 0.000 1.289 44 T HN 0.683 nan 8.240 nan 0.000 0.508 45 T N -0.839 113.766 114.554 0.085 0.000 2.815 45 T HA 0.731 5.081 4.350 0.000 0.000 0.289 45 T C -0.627 174.156 174.700 0.139 0.000 1.000 45 T CA -0.637 61.528 62.100 0.107 0.000 0.958 45 T CB 0.811 69.729 68.868 0.084 0.000 0.944 45 T HN 0.632 nan 8.240 nan 0.000 0.442 46 V N 3.644 123.675 119.914 0.195 0.000 3.001 46 V HA 0.721 4.841 4.120 0.000 0.000 0.314 46 V C -0.406 175.914 176.094 0.376 0.000 1.099 46 V CA -1.296 61.194 62.300 0.317 0.000 0.989 46 V CB 1.798 33.766 31.823 0.240 0.000 1.040 46 V HN 0.937 nan 8.190 nan 0.000 0.434 47 F N 0.344 120.337 119.950 0.073 0.000 2.378 47 F HA 0.762 5.289 4.527 0.000 0.000 0.325 47 F C 0.622 176.471 175.800 0.082 0.000 1.097 47 F CA -1.509 56.529 58.000 0.063 0.000 1.079 47 F CB 0.217 39.227 39.000 0.016 0.000 1.240 47 F HN 0.476 nan 8.300 nan 0.000 0.519 48 S N 0.511 116.428 115.700 0.362 0.000 2.545 48 S HA 0.211 4.681 4.470 0.000 0.000 0.275 48 S C -0.374 174.379 174.600 0.255 0.000 1.299 48 S CA -0.356 58.024 58.200 0.300 0.000 1.048 48 S CB -0.502 62.895 63.200 0.328 0.000 0.938 48 S HN 0.891 nan 8.310 nan 0.000 0.496 49 H N 0.079 119.138 119.070 -0.018 0.000 2.680 49 H HA -0.160 4.396 4.556 0.000 0.000 0.328 49 H C 0.624 175.858 175.328 -0.156 0.000 1.139 49 H CA 0.232 56.239 56.048 -0.068 0.000 1.124 49 H CB -1.756 27.999 29.762 -0.011 0.000 1.584 49 H HN 0.992 nan 8.280 nan 0.000 0.410 50 A N 1.208 123.812 122.820 -0.362 0.000 2.296 50 A HA 0.197 4.517 4.320 0.000 0.000 0.264 50 A C 1.309 178.698 177.584 -0.326 0.000 1.097 50 A CA -0.106 51.513 52.037 -0.698 0.000 0.811 50 A CB 0.678 18.746 19.000 -1.553 0.000 1.072 50 A HN 0.610 nan 8.150 nan 0.000 0.495 51 Q N -0.614 119.049 119.800 -0.229 0.000 2.062 51 Q HA 0.037 4.378 4.340 0.000 0.000 0.196 51 Q C 0.885 176.817 176.000 -0.114 0.000 0.967 51 Q CA 1.562 57.307 55.803 -0.096 0.000 0.832 51 Q CB -0.133 28.602 28.738 -0.005 0.000 0.899 51 Q HN 0.932 nan 8.270 nan 0.000 0.442 52 T N -2.574 111.894 114.554 -0.142 0.000 2.938 52 T HA 0.735 5.085 4.350 0.000 0.000 0.285 52 T C -0.264 174.361 174.700 -0.125 0.000 1.028 52 T CA -0.802 61.243 62.100 -0.093 0.000 1.005 52 T CB 1.509 70.355 68.868 -0.037 0.000 1.157 52 T HN 0.143 nan 8.240 nan 0.000 0.550 53 A N 0.744 123.519 122.820 -0.075 0.000 2.407 53 A HA 0.575 4.895 4.320 0.000 0.000 0.248 53 A C 0.016 177.565 177.584 -0.058 0.000 1.082 53 A CA -0.626 51.371 52.037 -0.068 0.000 0.785 53 A CB -0.145 18.830 19.000 -0.042 0.000 1.020 53 A HN 0.841 nan 8.150 nan 0.000 0.489 54 V N 2.813 122.692 119.914 -0.058 0.000 2.347 54 V HA 0.438 4.558 4.120 0.000 0.000 0.280 54 V C 0.441 176.531 176.094 -0.007 0.000 1.021 54 V CA -0.256 62.028 62.300 -0.026 0.000 0.847 54 V CB 1.088 32.890 31.823 -0.035 0.000 0.990 54 V HN 1.014 nan 8.190 nan 0.000 0.444 55 T N 1.189 115.750 114.554 0.011 0.000 2.837 55 T HA 0.408 4.758 4.350 0.000 0.000 0.285 55 T C 0.146 174.860 174.700 0.024 0.000 0.984 55 T CA -0.726 61.382 62.100 0.013 0.000 1.049 55 T CB 0.883 69.759 68.868 0.012 0.000 0.947 55 T HN 0.811 nan 8.240 nan 0.000 0.472 56 C N 2.720 122.032 119.300 0.020 0.000 2.648 56 C HA 0.274 4.734 4.460 0.000 0.000 0.419 56 C C 1.713 176.717 174.990 0.023 0.000 1.352 56 C CA -0.772 58.261 59.018 0.024 0.000 1.816 56 C CB -0.928 26.824 27.740 0.020 0.000 2.598 56 C HN 0.998 nan 8.230 nan 0.000 0.598 57 E N 1.643 121.859 120.200 0.027 0.000 2.208 57 E HA -0.140 4.210 4.350 0.000 0.000 0.193 57 E C 2.178 178.788 176.600 0.018 0.000 0.988 57 E CA 1.380 57.794 56.400 0.022 0.000 0.828 57 E CB 0.046 29.760 29.700 0.024 0.000 0.763 57 E HN 0.981 nan 8.360 nan 0.000 0.478 58 S N -0.081 115.630 115.700 0.018 0.000 2.359 58 S HA -0.122 4.348 4.470 0.000 0.000 0.224 58 S C 1.130 175.737 174.600 0.011 0.000 1.035 58 S CA 0.506 58.715 58.200 0.014 0.000 1.018 58 S CB -0.151 63.058 63.200 0.015 0.000 0.876 58 S HN 0.154 nan 8.310 nan 0.000 0.448 59 C N 1.584 120.891 119.300 0.011 0.000 2.994 59 C HA 0.682 5.142 4.460 0.000 0.000 0.304 59 C C 1.061 176.057 174.990 0.009 0.000 1.273 59 C CA -0.467 58.557 59.018 0.009 0.000 1.537 59 C CB 1.696 29.440 27.740 0.007 0.000 2.001 59 C HN 0.591 nan 8.230 nan 0.000 0.471 60 S N 0.286 115.991 115.700 0.008 0.000 3.188 60 S HA 0.102 4.572 4.470 0.000 0.000 0.257 60 S C 0.363 174.966 174.600 0.004 0.000 1.163 60 S CA -0.137 58.068 58.200 0.007 0.000 1.259 60 S CB -1.391 61.813 63.200 0.006 0.000 0.995 60 S HN 0.887 nan 8.310 nan 0.000 0.474 61 T N 0.528 115.085 114.554 0.004 0.000 2.927 61 T HA 0.647 4.997 4.350 0.000 0.000 0.281 61 T C 0.727 175.428 174.700 0.000 0.000 0.998 61 T CA -1.219 60.882 62.100 0.001 0.000 1.019 61 T CB 0.838 69.707 68.868 0.001 0.000 1.061 61 T HN 0.522 nan 8.240 nan 0.000 0.518 62 I N -0.493 120.075 120.570 -0.004 0.000 2.945 62 I HA 0.524 4.694 4.170 0.000 0.000 0.292 62 I C -0.354 175.759 176.117 -0.007 0.000 1.093 62 I CA -0.811 60.484 61.300 -0.009 0.000 1.336 62 I CB 0.260 38.250 38.000 -0.017 0.000 1.435 62 I HN 0.562 nan 8.210 nan 0.000 0.593 63 L N 1.562 122.779 121.223 -0.010 0.000 3.031 63 L HA 0.443 4.783 4.340 0.000 0.000 0.225 63 L C -0.060 176.796 176.870 -0.023 0.000 2.008 63 L CA -0.762 54.074 54.840 -0.007 0.000 2.397 63 L CB 0.701 42.764 42.059 0.007 0.000 2.358 63 L HN 0.685 nan 8.230 nan 0.000 0.593 64 C N 1.503 120.784 119.300 -0.031 0.000 2.665 64 C HA 0.325 4.785 4.460 0.000 0.000 0.416 64 C C 0.796 175.736 174.990 -0.085 0.000 1.305 64 C CA -0.630 58.350 59.018 -0.062 0.000 1.903 64 C CB -0.591 27.102 27.740 -0.078 0.000 2.704 64 C HN 0.647 nan 8.230 nan 0.000 0.629 65 T N 0.442 114.938 114.554 -0.098 0.000 2.945 65 T HA 0.507 4.857 4.350 0.000 0.000 0.286 65 T C -1.958 172.668 174.700 -0.124 0.000 1.025 65 T CA -1.294 60.751 62.100 -0.092 0.000 1.039 65 T CB 1.637 70.462 68.868 -0.073 0.000 1.068 65 T HN 0.436 nan 8.240 nan 0.000 0.497 66 P HA 0.128 nan 4.420 nan 0.000 0.196 66 P C 0.785 178.028 177.300 -0.095 0.000 1.105 66 P CA 2.013 65.048 63.100 -0.108 0.000 0.866 66 P CB -0.330 31.323 31.700 -0.078 0.000 0.706 67 T N -6.181 108.333 114.554 -0.068 0.000 2.596 67 T HA 0.069 4.419 4.350 0.000 0.000 0.130 67 T C 0.008 174.683 174.700 -0.041 0.000 2.593 67 T CA -0.180 61.885 62.100 -0.058 0.000 1.039 67 T CB -1.839 66.988 68.868 -0.069 0.000 2.575 67 T HN 0.420 nan 8.240 nan 0.000 0.245 68 G N 1.302 110.081 108.800 -0.034 0.000 3.963 68 G HA2 0.720 4.680 3.960 0.000 0.000 0.315 68 G HA3 0.720 4.680 3.960 0.000 0.000 0.315 68 G C 0.970 175.860 174.900 -0.017 0.000 1.254 68 G CA 0.754 45.842 45.100 -0.022 0.000 1.395 68 G HN 2.263 nan 8.290 nan 0.000 0.538 69 G N 1.226 110.013 108.800 -0.021 0.000 2.787 69 G HA2 -0.103 3.857 3.960 0.000 0.000 0.685 69 G HA3 -0.103 3.857 3.960 0.000 0.000 0.685 69 G C 0.226 175.119 174.900 -0.011 0.000 1.437 69 G CA -0.439 44.658 45.100 -0.006 0.000 0.872 69 G HN 1.195 nan 8.290 nan 0.000 0.566 70 K N -1.530 118.891 120.400 0.036 0.000 4.418 70 K HA 0.002 4.322 4.320 0.000 0.000 0.285 70 K C 0.905 177.342 176.600 -0.272 0.000 0.874 70 K CA 0.635 56.955 56.287 0.055 0.000 0.844 70 K CB -1.512 31.048 32.500 0.100 0.000 1.691 70 K HN 2.138 nan 8.250 nan 0.000 0.433 71 A N 2.311 124.926 122.820 -0.343 0.000 2.540 71 A HA 0.110 4.430 4.320 0.000 0.000 0.239 71 A C 0.659 177.820 177.584 -0.706 0.000 1.061 71 A CA 0.554 52.355 52.037 -0.393 0.000 0.758 71 A CB 0.392 19.222 19.000 -0.283 0.000 0.991 71 A HN 0.562 nan 8.150 nan 0.000 0.502 72 K N 0.644 120.808 120.400 -0.394 0.000 2.221 72 K HA 0.841 5.161 4.320 0.000 0.000 0.294 72 K C -0.864 175.650 176.600 -0.143 0.000 0.960 72 K CA -0.591 55.529 56.287 -0.278 0.000 1.024 72 K CB 0.526 32.935 32.500 -0.152 0.000 3.406 72 K HN 0.642 nan 8.250 nan 0.000 1.152 73 L N -0.705 120.473 121.223 -0.074 0.000 3.041 73 L HA 0.306 4.646 4.340 0.000 0.000 0.278 73 L C -1.282 175.571 176.870 -0.028 0.000 1.051 73 L CA -0.923 53.893 54.840 -0.040 0.000 0.957 73 L CB 2.020 44.078 42.059 -0.002 0.000 1.538 73 L HN 0.716 nan 8.230 nan 0.000 0.393 74 S N -1.975 113.715 115.700 -0.016 0.000 2.645 74 S HA 0.498 4.968 4.470 0.000 0.000 0.168 74 S C -0.904 173.695 174.600 -0.003 0.000 0.988 74 S CA -0.749 57.445 58.200 -0.011 0.000 1.132 74 S CB 0.025 63.216 63.200 -0.015 0.000 1.691 74 S HN 0.692 nan 8.310 nan 0.000 0.457 75 E N -0.065 120.137 120.200 0.004 0.000 2.456 75 E HA 0.771 5.121 4.350 0.000 0.000 0.276 75 E C -0.546 176.059 176.600 0.008 0.000 0.981 75 E CA -1.416 54.990 56.400 0.010 0.000 0.814 75 E CB 2.053 31.766 29.700 0.021 0.000 1.382 75 E HN 0.451 nan 8.360 nan 0.000 0.459 76 G N -0.250 108.554 108.800 0.006 0.000 2.659 76 G HA2 0.751 4.711 3.960 0.000 0.000 0.296 76 G HA3 0.751 4.711 3.960 0.000 0.000 0.296 76 G C -0.651 174.248 174.900 -0.002 0.000 1.369 76 G CA 0.091 45.189 45.100 -0.003 0.000 0.937 76 G HN 0.621 nan 8.290 nan 0.000 0.485 77 T N -2.363 112.179 114.554 -0.021 0.000 2.664 77 T HA 0.523 4.873 4.350 0.000 0.000 0.221 77 T C 0.166 174.817 174.700 -0.082 0.000 2.343 77 T CA 0.290 62.372 62.100 -0.030 0.000 0.948 77 T CB -0.060 68.807 68.868 -0.003 0.000 2.422 77 T HN 2.007 nan 8.240 nan 0.000 0.326 78 S N -0.365 115.280 115.700 -0.091 0.000 2.998 78 S HA 0.857 5.327 4.470 0.000 0.000 0.323 78 S C -1.363 173.170 174.600 -0.112 0.000 1.141 78 S CA -1.081 56.975 58.200 -0.240 0.000 0.873 78 S CB 0.559 63.632 63.200 -0.213 0.000 1.315 78 S HN 0.635 nan 8.310 nan 0.000 0.637 79 F N 1.663 121.662 119.950 0.082 0.000 2.389 79 F HA 0.629 5.156 4.527 0.000 0.000 0.337 79 F C 1.193 177.064 175.800 0.117 0.000 1.112 79 F CA -0.965 57.108 58.000 0.121 0.000 1.192 79 F CB 0.537 39.613 39.000 0.126 0.000 1.185 79 F HN 0.627 nan 8.300 nan 0.000 0.552 80 R N 0.000 120.730 120.500 0.384 0.000 0.000 80 R HA 0.000 4.340 4.340 0.000 0.000 0.000 80 R CA 0.000 56.229 56.100 0.215 0.000 0.000 80 R CB 0.000 30.407 30.300 0.179 0.000 0.000 80 R HN 0.000 nan 8.270 nan 0.000 0.000