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 3iz6_1_X DATA FIRST_RESID 33 DATA SEQUENCE FFMDVKCQGC FNITTVFSHS QTVVVCPGCQ TVLCQPTGGK ARLTEGCSFR 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 33 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.932 175.800 0.221 0.000 0.967 33 F CA 0.000 58.058 58.000 0.096 0.000 1.383 33 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 34 F N 1.470 121.713 119.950 0.489 0.000 2.469 34 F HA 0.897 5.424 4.527 0.000 0.000 0.332 34 F C -0.712 175.316 175.800 0.380 0.000 1.103 34 F CA -1.251 56.997 58.000 0.413 0.000 0.979 34 F CB 1.785 40.965 39.000 0.299 0.000 1.137 34 F HN 0.390 nan 8.300 nan 0.000 0.463 35 M N 3.574 123.312 119.600 0.229 0.000 2.277 35 M HA 0.353 4.833 4.480 0.000 0.000 0.282 35 M C -2.195 174.103 176.300 -0.003 0.000 1.074 35 M CA -0.340 54.960 55.300 -0.000 0.000 0.954 35 M CB 1.759 34.264 32.600 -0.158 0.000 1.672 35 M HN 0.724 nan 8.290 nan 0.000 0.471 36 D N 3.825 124.222 120.400 -0.006 0.000 2.232 36 D HA 0.605 5.245 4.640 0.000 0.000 0.242 36 D C -1.235 175.016 176.300 -0.082 0.000 1.093 36 D CA -0.003 53.986 54.000 -0.018 0.000 0.845 36 D CB 1.272 42.091 40.800 0.032 0.000 1.124 36 D HN 0.583 nan 8.370 nan 0.000 0.467 37 V N 0.857 120.720 119.914 -0.085 0.000 3.001 37 V HA 0.707 4.827 4.120 0.000 0.000 0.314 37 V C -0.802 175.248 176.094 -0.075 0.000 1.099 37 V CA -0.990 61.251 62.300 -0.098 0.000 0.989 37 V CB 2.045 33.800 31.823 -0.114 0.000 1.040 37 V HN 0.486 nan 8.190 nan 0.000 0.434 38 K N 1.666 122.019 120.400 -0.078 0.000 2.443 38 K HA 0.591 4.911 4.320 0.000 0.000 0.252 38 K C -1.039 175.507 176.600 -0.089 0.000 0.933 38 K CA -0.474 55.775 56.287 -0.063 0.000 0.792 38 K CB 1.873 34.346 32.500 -0.046 0.000 1.185 38 K HN 1.092 nan 8.250 nan 0.000 0.425 39 C N 5.287 124.538 119.300 -0.082 0.000 2.629 39 C HA 0.059 4.519 4.460 0.000 0.000 0.410 39 C C 1.799 176.665 174.990 -0.206 0.000 1.339 39 C CA -0.270 58.681 59.018 -0.112 0.000 1.810 39 C CB 0.381 28.078 27.740 -0.072 0.000 2.549 39 C HN 1.012 nan 8.230 nan 0.000 0.589 40 Q N 5.293 124.938 119.800 -0.258 0.000 2.046 40 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 40 Q C 1.943 177.516 176.000 -0.712 0.000 0.975 40 Q CA 2.308 57.847 55.803 -0.439 0.000 0.836 40 Q CB -1.168 27.385 28.738 -0.309 0.000 0.896 40 Q HN 0.899 nan 8.270 nan 0.000 0.428 41 G N 0.955 109.532 108.800 -0.372 0.000 2.394 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.214 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.214 41 G C 1.704 176.580 174.900 -0.039 0.000 1.176 41 G CA 0.947 45.910 45.100 -0.228 0.000 0.786 41 G HN 0.529 nan 8.290 nan 0.000 0.533 42 C N -1.172 118.119 119.300 -0.016 0.000 2.435 42 C HA 0.183 4.643 4.460 0.000 0.000 0.279 42 C C 1.677 176.836 174.990 0.283 0.000 1.321 42 C CA 0.905 59.992 59.018 0.115 0.000 1.752 42 C CB -1.288 26.478 27.740 0.043 0.000 1.959 42 C HN 0.550 nan 8.230 nan 0.000 0.500 43 F N 0.331 120.270 119.950 -0.018 0.000 2.914 43 F HA -0.185 4.342 4.527 0.000 0.000 0.304 43 F C 0.369 176.158 175.800 -0.018 0.000 0.712 43 F CA 1.131 59.121 58.000 -0.017 0.000 1.211 43 F CB -2.304 36.688 39.000 -0.014 0.000 1.515 43 F HN 0.455 nan 8.300 nan 0.000 0.350 44 N N 0.083 118.850 118.700 0.112 0.000 2.482 44 N HA 0.697 5.437 4.740 0.000 0.000 0.279 44 N C -0.578 174.945 175.510 0.022 0.000 1.182 44 N CA -0.810 52.279 53.050 0.065 0.000 0.969 44 N CB 1.786 40.298 38.487 0.042 0.000 1.201 44 N HN 0.163 nan 8.380 nan 0.000 0.523 45 I N 0.131 120.709 120.570 0.013 0.000 2.437 45 I HA 0.355 4.525 4.170 0.000 0.000 0.298 45 I C -0.484 175.622 176.117 -0.019 0.000 0.984 45 I CA 0.094 61.391 61.300 -0.006 0.000 1.214 45 I CB 1.527 39.527 38.000 -0.000 0.000 1.365 45 I HN 0.417 nan 8.210 nan 0.000 0.469 46 T N 3.609 118.140 114.554 -0.038 0.000 2.843 46 T HA 0.518 4.868 4.350 0.000 0.000 0.302 46 T C -1.159 173.497 174.700 -0.074 0.000 1.232 46 T CA -0.410 61.658 62.100 -0.052 0.000 1.009 46 T CB 1.549 70.382 68.868 -0.058 0.000 1.254 46 T HN 0.704 nan 8.240 nan 0.000 0.504 47 T N 0.078 114.571 114.554 -0.103 0.000 2.809 47 T HA 0.753 5.103 4.350 0.000 0.000 0.284 47 T C -0.717 173.819 174.700 -0.274 0.000 0.992 47 T CA -0.698 61.317 62.100 -0.141 0.000 0.957 47 T CB 1.170 69.976 68.868 -0.103 0.000 0.942 47 T HN 0.537 nan 8.240 nan 0.000 0.439 48 V N 3.752 123.493 119.914 -0.288 0.000 3.001 48 V HA 0.788 4.908 4.120 0.000 0.000 0.314 48 V C -1.365 174.511 176.094 -0.363 0.000 1.099 48 V CA -1.266 60.814 62.300 -0.366 0.000 0.989 48 V CB 1.763 33.477 31.823 -0.183 0.000 1.040 48 V HN 0.855 nan 8.190 nan 0.000 0.434 49 F N 1.754 121.718 119.950 0.023 0.000 2.370 49 F HA 0.533 5.060 4.527 0.000 0.000 0.324 49 F C 0.961 176.756 175.800 -0.008 0.000 1.116 49 F CA -0.221 57.804 58.000 0.041 0.000 1.123 49 F CB 1.228 40.270 39.000 0.071 0.000 1.238 49 F HN 0.389 nan 8.300 nan 0.000 0.536 50 S N 0.204 116.035 115.700 0.218 0.000 2.545 50 S HA 0.219 4.689 4.470 0.000 0.000 0.275 50 S C -0.698 173.922 174.600 0.034 0.000 1.299 50 S CA -0.450 57.725 58.200 -0.042 0.000 1.048 50 S CB -0.294 62.841 63.200 -0.108 0.000 0.938 50 S HN 0.723 nan 8.310 nan 0.000 0.496 51 H N -0.281 118.825 119.070 0.060 0.000 2.748 51 H HA -0.133 4.423 4.556 0.000 0.000 0.322 51 H C 0.342 175.711 175.328 0.068 0.000 1.208 51 H CA 0.640 56.716 56.048 0.047 0.000 1.151 51 H CB -1.689 28.094 29.762 0.035 0.000 1.505 51 H HN 0.431 nan 8.280 nan 0.000 0.429 52 S N -0.319 115.464 115.700 0.138 0.000 2.608 52 S HA 0.081 4.551 4.470 0.000 0.000 0.261 52 S C 1.623 176.285 174.600 0.103 0.000 1.314 52 S CA -0.131 58.151 58.200 0.137 0.000 0.992 52 S CB 0.952 64.233 63.200 0.134 0.000 0.935 52 S HN 0.579 nan 8.310 nan 0.000 0.564 53 Q N 0.368 120.224 119.800 0.094 0.000 2.062 53 Q HA 0.050 4.390 4.340 0.000 0.000 0.196 53 Q C 0.960 176.993 176.000 0.055 0.000 0.967 53 Q CA 1.040 56.885 55.803 0.069 0.000 0.832 53 Q CB -0.487 28.288 28.738 0.062 0.000 0.899 53 Q HN 0.829 nan 8.270 nan 0.000 0.442 54 T N -2.121 112.464 114.554 0.053 0.000 2.937 54 T HA 0.497 4.847 4.350 0.000 0.000 0.283 54 T C -0.023 174.696 174.700 0.032 0.000 1.012 54 T CA -0.913 61.210 62.100 0.038 0.000 0.997 54 T CB 1.737 70.628 68.868 0.037 0.000 1.136 54 T HN -0.015 nan 8.240 nan 0.000 0.551 55 V N 1.105 121.032 119.914 0.021 0.000 2.715 55 V HA 0.407 4.527 4.120 0.000 0.000 0.299 55 V C -0.415 175.684 176.094 0.008 0.000 1.054 55 V CA -0.208 62.099 62.300 0.011 0.000 1.077 55 V CB 0.950 32.776 31.823 0.006 0.000 0.972 55 V HN 0.775 nan 8.190 nan 0.000 0.484 56 V N 7.317 127.229 119.914 -0.003 0.000 2.370 56 V HA 0.380 4.500 4.120 0.000 0.000 0.283 56 V C -0.010 176.073 176.094 -0.018 0.000 1.023 56 V CA -0.473 61.819 62.300 -0.012 0.000 0.857 56 V CB 1.501 33.308 31.823 -0.027 0.000 0.985 56 V HN 0.642 nan 8.190 nan 0.000 0.443 57 V N 4.150 124.055 119.914 -0.015 0.000 2.539 57 V HA 0.262 4.382 4.120 0.000 0.000 0.292 57 V C 0.458 176.541 176.094 -0.019 0.000 1.045 57 V CA -0.568 61.724 62.300 -0.014 0.000 0.945 57 V CB 1.715 33.534 31.823 -0.007 0.000 0.993 57 V HN 1.050 nan 8.190 nan 0.000 0.464 58 C N 7.695 126.983 119.300 -0.019 0.000 2.648 58 C HA 0.252 4.712 4.460 0.000 0.000 0.419 58 C C -0.678 174.304 174.990 -0.012 0.000 1.352 58 C CA -0.930 58.077 59.018 -0.019 0.000 1.816 58 C CB 0.356 28.087 27.740 -0.015 0.000 2.598 58 C HN 0.803 nan 8.230 nan 0.000 0.598 59 P HA 0.063 nan 4.420 nan 0.000 0.223 59 P C 1.472 178.770 177.300 -0.002 0.000 1.151 59 P CA 1.495 64.590 63.100 -0.009 0.000 0.787 59 P CB -0.010 31.682 31.700 -0.012 0.000 0.788 60 G N -1.356 107.444 108.800 0.000 0.000 2.404 60 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 60 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 60 G C 1.474 176.378 174.900 0.007 0.000 1.174 60 G CA 1.272 46.376 45.100 0.007 0.000 0.780 60 G HN 0.380 nan 8.290 nan 0.000 0.537 61 C N -3.016 116.287 119.300 0.006 0.000 3.264 61 C HA 0.648 5.108 4.460 0.000 0.000 0.140 61 C C 0.484 175.476 174.990 0.002 0.000 2.638 61 C CA 0.945 59.967 59.018 0.006 0.000 0.942 61 C CB 0.516 28.261 27.740 0.009 0.000 1.355 61 C HN 0.419 nan 8.230 nan 0.000 0.690 62 Q N 0.750 120.550 119.800 0.000 0.000 2.770 62 Q HA 0.158 4.498 4.340 0.000 0.000 0.195 62 Q C -0.734 175.263 176.000 -0.005 0.000 0.581 62 Q CA 0.126 55.928 55.803 -0.003 0.000 1.052 62 Q CB -0.172 28.565 28.738 -0.000 0.000 1.468 62 Q HN 0.644 nan 8.270 nan 0.000 0.337 63 T N -0.768 113.781 114.554 -0.008 0.000 2.927 63 T HA 0.628 4.978 4.350 0.000 0.000 0.281 63 T C 0.221 174.910 174.700 -0.018 0.000 0.998 63 T CA -0.267 61.825 62.100 -0.012 0.000 1.019 63 T CB 1.060 69.920 68.868 -0.013 0.000 1.061 63 T HN 0.166 nan 8.240 nan 0.000 0.518 64 V N 3.757 123.658 119.914 -0.020 0.000 3.133 64 V HA 0.456 4.576 4.120 0.000 0.000 0.305 64 V C 0.669 176.743 176.094 -0.033 0.000 1.084 64 V CA -0.200 62.087 62.300 -0.022 0.000 1.089 64 V CB 1.198 33.010 31.823 -0.018 0.000 1.073 64 V HN 0.830 nan 8.190 nan 0.000 0.477 65 L N 0.820 122.023 121.223 -0.034 0.000 3.055 65 L HA 0.546 4.886 4.340 0.000 0.000 0.230 65 L C -0.145 176.698 176.870 -0.045 0.000 2.033 65 L CA -0.445 54.367 54.840 -0.045 0.000 2.253 65 L CB 1.573 43.602 42.059 -0.050 0.000 2.286 65 L HN 0.908 nan 8.230 nan 0.000 0.575 66 C N 0.695 119.965 119.300 -0.051 0.000 2.665 66 C HA 0.244 4.704 4.460 0.000 0.000 0.416 66 C C 0.052 175.027 174.990 -0.024 0.000 1.305 66 C CA -0.674 58.319 59.018 -0.042 0.000 1.903 66 C CB -0.793 26.918 27.740 -0.048 0.000 2.704 66 C HN 0.550 nan 8.230 nan 0.000 0.629 67 Q N 2.658 122.448 119.800 -0.016 0.000 2.257 67 Q HA 0.402 4.742 4.340 0.000 0.000 0.262 67 Q C -1.607 174.398 176.000 0.008 0.000 0.997 67 Q CA -1.447 54.353 55.803 -0.004 0.000 0.873 67 Q CB 2.184 30.918 28.738 -0.006 0.000 1.312 67 Q HN 0.580 nan 8.270 nan 0.000 0.450 68 P HA -0.036 nan 4.420 nan 0.000 0.196 68 P C 0.266 177.582 177.300 0.027 0.000 1.065 68 P CA 0.756 63.873 63.100 0.029 0.000 0.803 68 P CB 0.313 32.028 31.700 0.026 0.000 0.673 69 T N -3.829 110.737 114.554 0.021 0.000 2.596 69 T HA 0.101 4.451 4.350 0.000 0.000 0.130 69 T C -0.607 174.102 174.700 0.015 0.000 2.593 69 T CA 0.043 62.153 62.100 0.017 0.000 1.039 69 T CB -1.794 67.085 68.868 0.018 0.000 2.575 69 T HN 0.417 nan 8.240 nan 0.000 0.245 70 G N 0.941 109.749 108.800 0.013 0.000 3.963 70 G HA2 0.613 4.573 3.960 0.000 0.000 0.315 70 G HA3 0.613 4.573 3.960 0.000 0.000 0.315 70 G C 0.764 175.671 174.900 0.011 0.000 1.254 70 G CA 0.889 45.996 45.100 0.011 0.000 1.395 70 G HN 1.839 nan 8.290 nan 0.000 0.538 71 G N 1.445 110.256 108.800 0.018 0.000 2.819 71 G HA2 0.070 4.030 3.960 0.000 0.000 0.682 71 G HA3 0.070 4.030 3.960 0.000 0.000 0.682 71 G C 0.225 175.146 174.900 0.035 0.000 1.481 71 G CA -0.550 44.562 45.100 0.020 0.000 0.904 71 G HN 1.143 nan 8.290 nan 0.000 0.563 72 K N -2.446 117.980 120.400 0.044 0.000 3.619 72 K HA -0.025 4.295 4.320 0.000 0.000 0.275 72 K C 0.882 177.596 176.600 0.190 0.000 0.993 72 K CA 1.426 57.767 56.287 0.090 0.000 0.787 72 K CB -2.034 30.479 32.500 0.023 0.000 1.431 72 K HN 2.275 nan 8.250 nan 0.000 0.451 73 A N 1.363 124.299 122.820 0.194 0.000 2.540 73 A HA 0.322 4.642 4.320 0.000 0.000 0.239 73 A C 1.070 178.700 177.584 0.077 0.000 1.061 73 A CA 0.891 52.991 52.037 0.106 0.000 0.758 73 A CB 0.269 19.318 19.000 0.082 0.000 0.991 73 A HN 0.630 nan 8.150 nan 0.000 0.502 74 R N 1.669 122.180 120.500 0.018 0.000 2.792 74 R HA 0.919 5.259 4.340 0.000 0.000 0.100 74 R C -0.500 175.768 176.300 -0.054 0.000 0.904 74 R CA -0.556 55.524 56.100 -0.033 0.000 0.707 74 R CB 0.230 30.529 30.300 -0.001 0.000 0.663 74 R HN 0.587 nan 8.270 nan 0.000 0.354 75 L N -2.462 118.728 121.223 -0.054 0.000 3.170 75 L HA 0.428 4.768 4.340 0.000 0.000 0.286 75 L C -1.127 175.705 176.870 -0.065 0.000 1.006 75 L CA -0.782 54.018 54.840 -0.067 0.000 0.993 75 L CB 2.209 44.208 42.059 -0.099 0.000 1.549 75 L HN 0.745 nan 8.230 nan 0.000 0.387 76 T N 0.343 114.854 114.554 -0.072 0.000 4.341 76 T HA 0.345 4.695 4.350 0.000 0.000 0.215 76 T C -1.092 173.558 174.700 -0.083 0.000 0.947 76 T CA -0.128 61.930 62.100 -0.071 0.000 1.470 76 T CB -0.012 68.822 68.868 -0.056 0.000 0.786 76 T HN 0.617 nan 8.240 nan 0.000 0.603 77 E N -0.330 119.813 120.200 -0.096 0.000 2.456 77 E HA 0.843 5.193 4.350 0.000 0.000 0.276 77 E C -0.470 176.062 176.600 -0.112 0.000 0.981 77 E CA -0.481 55.856 56.400 -0.106 0.000 0.814 77 E CB 1.957 31.594 29.700 -0.104 0.000 1.382 77 E HN 0.419 nan 8.360 nan 0.000 0.459 78 G N -0.542 108.190 108.800 -0.113 0.000 2.612 78 G HA2 0.677 4.637 3.960 0.000 0.000 0.298 78 G HA3 0.677 4.637 3.960 0.000 0.000 0.298 78 G C -0.922 173.912 174.900 -0.110 0.000 1.336 78 G CA -0.118 44.915 45.100 -0.112 0.000 0.953 78 G HN 0.688 nan 8.290 nan 0.000 0.482 79 C N -1.130 118.096 119.300 -0.123 0.000 3.215 79 C HA 0.599 5.059 4.460 0.000 0.000 0.274 79 C C 0.276 175.171 174.990 -0.158 0.000 1.446 79 C CA -0.128 58.823 59.018 -0.112 0.000 1.061 79 C CB 0.716 28.398 27.740 -0.096 0.000 1.658 79 C HN 1.008 nan 8.230 nan 0.000 0.381 80 S N -1.256 114.345 115.700 -0.164 0.000 2.998 80 S HA 0.821 5.291 4.470 0.000 0.000 0.323 80 S C -1.559 172.858 174.600 -0.304 0.000 1.141 80 S CA -0.349 57.718 58.200 -0.223 0.000 0.873 80 S CB 0.447 63.640 63.200 -0.012 0.000 1.315 80 S HN 0.450 nan 8.310 nan 0.000 0.637 81 F N 1.786 121.784 119.950 0.081 0.000 2.399 81 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 81 F C 0.966 176.973 175.800 0.346 0.000 1.106 81 F CA -0.269 57.851 58.000 0.200 0.000 1.196 81 F CB 0.575 39.743 39.000 0.280 0.000 1.163 81 F HN 0.321 nan 8.300 nan 0.000 0.547 82 R N 0.000 120.917 120.500 0.695 0.000 0.000 82 R HA 0.000 4.340 4.340 0.000 0.000 0.000 82 R CA 0.000 56.323 56.100 0.372 0.000 0.000 82 R CB 0.000 30.458 30.300 0.264 0.000 0.000 82 R HN 0.000 nan 8.270 nan 0.000 0.000