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 1len_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLNEVV PLKDVVPEWV RIGFSATTGA EFAAQEVHSW SFNSQLG 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 0.000 176.073 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 T N 3.318 117.848 114.554 -0.039 0.000 2.809 2 T HA 0.762 5.118 4.350 0.010 0.000 0.284 2 T C -0.319 174.293 174.700 -0.147 0.000 0.992 2 T CA -0.333 61.705 62.100 -0.103 0.000 0.957 2 T CB 1.501 70.347 68.868 -0.036 0.000 0.942 2 T HN 1.033 nan 8.240 nan 0.000 0.439 3 S N 2.385 117.909 115.700 -0.294 0.000 2.627 3 S HA 0.839 5.315 4.470 0.010 0.000 0.283 3 S C -1.758 172.522 174.600 -0.533 0.000 1.127 3 S CA -0.956 57.106 58.200 -0.230 0.000 0.863 3 S CB 1.313 64.469 63.200 -0.073 0.000 1.121 3 S HN 0.566 nan 8.310 nan 0.000 0.479 4 Y N -0.379 119.923 120.300 0.003 0.000 2.442 4 Y HA 0.679 5.235 4.550 0.010 0.000 0.344 4 Y C 0.053 175.957 175.900 0.006 0.000 0.976 4 Y CA -0.621 57.481 58.100 0.003 0.000 1.040 4 Y CB 2.787 41.248 38.460 0.002 0.000 1.228 4 Y HN 0.761 nan 8.280 nan 0.000 0.451 5 T N 4.131 118.766 114.554 0.136 0.000 2.886 5 T HA 0.634 4.990 4.350 0.010 0.000 0.292 5 T C -1.796 172.949 174.700 0.076 0.000 1.012 5 T CA -0.563 61.588 62.100 0.084 0.000 0.982 5 T CB 1.633 70.527 68.868 0.044 0.000 1.018 5 T HN 0.412 nan 8.240 nan 0.000 0.451 6 L N 3.838 125.098 121.223 0.061 0.000 2.422 6 L HA 0.702 5.047 4.340 0.010 0.000 0.264 6 L C -1.281 175.610 176.870 0.035 0.000 0.984 6 L CA -0.445 54.423 54.840 0.046 0.000 0.819 6 L CB 1.903 43.988 42.059 0.043 0.000 1.330 6 L HN 0.812 nan 8.230 nan 0.000 0.410 7 N N 2.375 121.091 118.700 0.027 0.000 2.242 7 N HA 0.651 5.396 4.740 0.010 0.000 0.292 7 N C -1.531 173.989 175.510 0.018 0.000 1.125 7 N CA -0.632 52.431 53.050 0.022 0.000 0.783 7 N CB 2.821 41.319 38.487 0.019 0.000 1.558 7 N HN 0.450 nan 8.380 nan 0.000 0.472 8 E N 0.750 120.959 120.200 0.016 0.000 2.372 8 E HA 0.325 4.681 4.350 0.010 0.000 0.279 8 E C -1.841 174.766 176.600 0.011 0.000 0.946 8 E CA -0.683 55.725 56.400 0.013 0.000 0.769 8 E CB 2.281 31.990 29.700 0.014 0.000 1.230 8 E HN 0.380 nan 8.360 nan 0.000 0.442 9 V N 3.404 123.323 119.914 0.009 0.000 2.455 9 V HA 0.385 4.511 4.120 0.010 0.000 0.273 9 V C -0.457 175.642 176.094 0.007 0.000 1.045 9 V CA -0.346 61.958 62.300 0.007 0.000 0.976 9 V CB 1.149 32.975 31.823 0.005 0.000 0.993 9 V HN 0.498 nan 8.190 nan 0.000 0.475 10 V N 7.829 127.748 119.914 0.008 0.000 2.443 10 V HA 0.379 4.505 4.120 0.010 0.000 0.293 10 V C -2.110 173.988 176.094 0.006 0.000 1.021 10 V CA -1.449 60.856 62.300 0.008 0.000 0.848 10 V CB 1.909 33.739 31.823 0.011 0.000 0.998 10 V HN 0.847 nan 8.190 nan 0.000 0.424 11 P HA 0.309 nan 4.420 nan 0.000 0.247 11 P C 1.036 178.337 177.300 0.002 0.000 1.756 11 P CA -0.206 62.895 63.100 0.002 0.000 1.117 11 P CB 0.689 32.390 31.700 0.002 0.000 1.869 12 L N 1.257 122.481 121.223 0.001 0.000 2.051 12 L HA -0.255 4.091 4.340 0.010 0.000 0.214 12 L C 2.457 179.326 176.870 -0.002 0.000 1.076 12 L CA 1.806 56.647 54.840 0.002 0.000 0.758 12 L CB -0.424 41.636 42.059 0.001 0.000 0.890 12 L HN 0.289 nan 8.230 nan 0.000 0.433 13 K N -0.264 120.132 120.400 -0.007 0.000 2.211 13 K HA -0.209 4.117 4.320 0.010 0.000 0.204 13 K C 1.315 177.914 176.600 -0.002 0.000 1.047 13 K CA 1.704 57.986 56.287 -0.009 0.000 0.935 13 K CB 0.056 32.549 32.500 -0.011 0.000 0.728 13 K HN 0.398 nan 8.250 nan 0.000 0.452 14 D N -0.578 119.823 120.400 0.000 0.000 2.354 14 D HA -0.033 4.613 4.640 0.010 0.000 0.209 14 D C 1.550 177.853 176.300 0.006 0.000 1.015 14 D CA 0.502 54.504 54.000 0.003 0.000 0.867 14 D CB 0.643 41.445 40.800 0.003 0.000 0.933 14 D HN 0.082 nan 8.370 nan 0.000 0.520 15 V N 0.642 120.560 119.914 0.007 0.000 2.690 15 V HA 0.023 4.149 4.120 0.010 0.000 0.240 15 V C 1.162 177.263 176.094 0.012 0.000 1.078 15 V CA 0.352 62.658 62.300 0.009 0.000 1.102 15 V CB 0.406 32.234 31.823 0.009 0.000 0.800 15 V HN 0.014 nan 8.190 nan 0.000 0.479 16 V N -1.516 118.405 119.914 0.012 0.000 2.850 16 V HA 0.660 4.786 4.120 0.010 0.000 0.315 16 V C -2.389 173.716 176.094 0.020 0.000 1.064 16 V CA -2.151 60.159 62.300 0.017 0.000 0.979 16 V CB 0.720 32.552 31.823 0.016 0.000 1.039 16 V HN 0.203 nan 8.190 nan 0.000 0.452 17 P HA 0.318 nan 4.420 nan 0.000 0.275 17 P C 0.592 177.914 177.300 0.037 0.000 1.270 17 P CA -0.261 62.869 63.100 0.049 0.000 0.791 17 P CB 0.628 32.373 31.700 0.076 0.000 1.089 18 E N -1.185 119.043 120.200 0.046 0.000 2.110 18 E HA -0.115 4.240 4.350 0.010 0.000 0.193 18 E C -0.196 176.300 176.600 -0.173 0.000 0.988 18 E CA 1.190 57.556 56.400 -0.057 0.000 0.804 18 E CB -0.040 29.657 29.700 -0.005 0.000 0.745 18 E HN 0.416 nan 8.360 nan 0.000 0.458 19 W N 0.436 121.739 121.300 0.005 0.000 2.587 19 W HA 0.380 5.045 4.660 0.008 0.000 0.324 19 W C -0.429 176.088 176.519 -0.003 0.000 1.040 19 W CA -0.798 56.548 57.345 0.002 0.000 1.222 19 W CB 1.386 30.845 29.460 -0.002 0.000 1.381 19 W HN -0.251 nan 8.180 nan 0.000 0.483 20 V N 0.455 120.487 119.914 0.196 0.000 3.167 20 V HA 0.691 4.817 4.120 0.010 0.000 0.310 20 V C -0.831 175.314 176.094 0.084 0.000 1.207 20 V CA -1.809 60.557 62.300 0.109 0.000 1.059 20 V CB 2.182 34.035 31.823 0.050 0.000 1.079 20 V HN 0.532 nan 8.190 nan 0.000 0.446 21 R N 1.218 121.740 120.500 0.037 0.000 2.562 21 R HA 0.736 5.081 4.340 0.010 0.000 0.298 21 R C -0.694 175.587 176.300 -0.033 0.000 0.961 21 R CA -0.655 55.446 56.100 0.001 0.000 0.881 21 R CB 1.919 32.225 30.300 0.010 0.000 1.159 21 R HN 0.943 nan 8.270 nan 0.000 0.450 22 I N -0.705 119.818 120.570 -0.080 0.000 2.525 22 I HA 0.900 5.076 4.170 0.010 0.000 0.301 22 I C 0.020 176.107 176.117 -0.051 0.000 0.992 22 I CA -0.448 60.799 61.300 -0.089 0.000 1.162 22 I CB 2.126 40.017 38.000 -0.181 0.000 1.332 22 I HN 0.678 nan 8.210 nan 0.000 0.458 23 G N 3.733 112.424 108.800 -0.181 0.000 2.490 23 G HA2 0.565 4.531 3.960 0.010 0.000 0.308 23 G HA3 0.565 4.531 3.960 0.010 0.000 0.308 23 G C -1.982 172.562 174.900 -0.594 0.000 1.286 23 G CA -0.707 44.205 45.100 -0.314 0.000 0.825 23 G HN 0.536 nan 8.290 nan 0.000 0.479 24 F N -0.152 119.693 119.950 -0.174 0.000 2.577 24 F HA 0.857 5.387 4.527 0.005 0.000 0.318 24 F C 0.510 176.247 175.800 -0.104 0.000 1.065 24 F CA -0.805 57.084 58.000 -0.185 0.000 0.929 24 F CB 2.647 41.477 39.000 -0.283 0.000 1.237 24 F HN 0.472 nan 8.300 nan 0.000 0.468 25 S N 0.574 116.350 115.700 0.127 0.000 2.569 25 S HA 0.942 5.418 4.470 0.010 0.000 0.280 25 S C -1.470 173.151 174.600 0.035 0.000 1.111 25 S CA -0.432 57.803 58.200 0.058 0.000 0.887 25 S CB 1.681 64.901 63.200 0.033 0.000 1.095 25 S HN 0.955 nan 8.310 nan 0.000 0.476 26 A N 1.711 124.541 122.820 0.018 0.000 2.589 26 A HA 0.843 5.169 4.320 0.010 0.000 0.296 26 A C -0.605 176.983 177.584 0.008 0.000 1.062 26 A CA -0.590 51.449 52.037 0.003 0.000 0.686 26 A CB 1.390 20.381 19.000 -0.015 0.000 1.282 26 A HN 1.001 nan 8.150 nan 0.000 0.404 27 T N -1.318 113.243 114.554 0.010 0.000 2.864 27 T HA 0.899 5.255 4.350 0.010 0.000 0.299 27 T C -0.222 174.497 174.700 0.031 0.000 1.166 27 T CA -0.062 62.048 62.100 0.018 0.000 1.007 27 T CB 1.558 70.435 68.868 0.016 0.000 1.219 27 T HN 1.814 nan 8.240 nan 0.000 0.506 28 T N -1.969 112.612 114.554 0.046 0.000 2.901 28 T HA 0.880 5.236 4.350 0.010 0.000 0.293 28 T C 0.378 175.126 174.700 0.080 0.000 1.084 28 T CA -0.257 61.894 62.100 0.085 0.000 1.008 28 T CB 1.684 70.634 68.868 0.138 0.000 1.170 28 T HN 1.144 nan 8.240 nan 0.000 0.509 29 G N -0.258 108.602 108.800 0.100 0.000 3.377 29 G HA2 0.599 4.565 3.960 0.010 0.000 0.182 29 G HA3 0.599 4.565 3.960 0.010 0.000 0.182 29 G C 1.096 176.071 174.900 0.123 0.000 1.166 29 G CA -0.083 45.063 45.100 0.076 0.000 0.771 29 G HN 1.017 nan 8.290 nan 0.000 0.701 30 A N -0.664 122.212 122.820 0.092 0.000 2.014 30 A HA 0.279 4.605 4.320 0.010 0.000 0.218 30 A C 1.052 178.717 177.584 0.135 0.000 1.163 30 A CA 0.990 53.097 52.037 0.117 0.000 0.652 30 A CB -0.280 18.756 19.000 0.059 0.000 0.808 30 A HN 0.477 nan 8.150 nan 0.000 0.449 31 E N -0.995 119.221 120.200 0.027 0.000 2.242 31 E HA 0.545 4.901 4.350 0.010 0.000 0.275 31 E C -0.963 175.573 176.600 -0.108 0.000 1.002 31 E CA -0.514 55.778 56.400 -0.180 0.000 0.841 31 E CB 1.050 30.652 29.700 -0.164 0.000 1.109 31 E HN 0.467 nan 8.360 nan 0.000 0.394 32 F N -0.138 119.804 119.950 -0.013 0.000 2.715 32 F HA 0.886 5.418 4.527 0.009 0.000 0.318 32 F C -1.056 174.734 175.800 -0.017 0.000 1.141 32 F CA -1.160 56.832 58.000 -0.015 0.000 0.950 32 F CB 0.999 39.992 39.000 -0.012 0.000 1.374 32 F HN 0.470 nan 8.300 nan 0.000 0.477 33 A N 0.316 123.305 122.820 0.281 0.000 2.586 33 A HA 0.861 5.187 4.320 0.010 0.000 0.291 33 A C -1.746 175.907 177.584 0.115 0.000 1.062 33 A CA -0.529 51.604 52.037 0.160 0.000 0.666 33 A CB 0.759 19.785 19.000 0.043 0.000 1.281 33 A HN 1.907 nan 8.150 nan 0.000 0.421 34 A N 0.768 123.632 122.820 0.073 0.000 2.310 34 A HA 0.683 5.008 4.320 0.010 0.000 0.299 34 A C -0.546 177.038 177.584 -0.000 0.000 1.147 34 A CA -0.383 51.674 52.037 0.034 0.000 0.818 34 A CB 0.495 19.513 19.000 0.030 0.000 1.096 34 A HN 0.655 nan 8.150 nan 0.000 0.495 35 Q N 1.814 121.603 119.800 -0.019 0.000 2.327 35 Q HA 0.434 4.779 4.340 0.010 0.000 0.270 35 Q C -1.205 174.746 176.000 -0.081 0.000 1.022 35 Q CA -0.101 55.666 55.803 -0.060 0.000 0.773 35 Q CB 2.026 30.729 28.738 -0.058 0.000 1.251 35 Q HN 0.836 nan 8.270 nan 0.000 0.457 36 E N 0.866 120.998 120.200 -0.113 0.000 2.343 36 E HA 0.641 4.997 4.350 0.010 0.000 0.270 36 E C -0.976 175.494 176.600 -0.218 0.000 0.895 36 E CA -0.924 55.419 56.400 -0.094 0.000 0.767 36 E CB 2.680 32.414 29.700 0.057 0.000 1.248 36 E HN 0.168 nan 8.360 nan 0.000 0.440 37 V N 1.962 121.779 119.914 -0.162 0.000 2.495 37 V HA 0.198 4.324 4.120 0.010 0.000 0.298 37 V C 0.111 176.280 176.094 0.124 0.000 1.031 37 V CA -0.390 61.762 62.300 -0.246 0.000 0.871 37 V CB 1.281 32.780 31.823 -0.540 0.000 0.988 37 V HN 0.793 nan 8.190 nan 0.000 0.432 38 H N 1.976 120.985 119.070 -0.102 0.000 2.639 38 H HA 0.242 4.803 4.556 0.008 0.000 0.267 38 H C 0.686 176.028 175.328 0.023 0.000 0.958 38 H CA 0.466 56.497 56.048 -0.029 0.000 1.221 38 H CB 1.063 30.814 29.762 -0.019 0.000 1.446 38 H HN 0.697 nan 8.280 nan 0.000 0.512 39 S N -0.788 115.021 115.700 0.181 0.000 2.565 39 S HA 0.341 4.817 4.470 0.010 0.000 0.269 39 S C -2.214 172.582 174.600 0.327 0.000 1.153 39 S CA -1.013 57.315 58.200 0.213 0.000 0.835 39 S CB 2.624 65.929 63.200 0.175 0.000 1.122 39 S HN 0.272 nan 8.310 nan 0.000 0.462 40 W N 1.326 122.708 121.300 0.137 0.000 3.775 40 W HA 0.688 5.345 4.660 -0.004 0.000 0.315 40 W C -1.558 175.062 176.519 0.169 0.000 1.169 40 W CA -0.462 57.003 57.345 0.199 0.000 1.266 40 W CB 1.512 31.138 29.460 0.278 0.000 1.269 40 W HN 0.841 nan 8.180 nan 0.000 0.471 41 S N 4.557 120.433 115.700 0.294 0.000 2.568 41 S HA 0.875 5.351 4.470 0.010 0.000 0.302 41 S C -1.774 172.889 174.600 0.105 0.000 1.082 41 S CA -0.393 57.871 58.200 0.107 0.000 1.009 41 S CB 1.702 64.977 63.200 0.125 0.000 1.069 41 S HN 0.325 nan 8.310 nan 0.000 0.500 42 F N 2.929 122.790 119.950 -0.149 0.000 2.639 42 F HA 0.446 4.986 4.527 0.021 0.000 0.320 42 F C -1.436 174.305 175.800 -0.099 0.000 1.128 42 F CA -0.499 57.419 58.000 -0.137 0.000 1.037 42 F CB 1.207 40.025 39.000 -0.305 0.000 1.288 42 F HN 0.543 nan 8.300 nan 0.000 0.463 43 N N 3.871 122.076 118.700 -0.824 0.000 2.430 43 N HA 0.513 5.258 4.740 0.010 0.000 0.290 43 N C -1.947 173.111 175.510 -0.753 0.000 1.063 43 N CA -0.103 52.614 53.050 -0.554 0.000 0.883 43 N CB 2.202 40.526 38.487 -0.272 0.000 1.465 43 N HN 0.721 nan 8.380 nan 0.000 0.493 44 S N 2.481 117.909 115.700 -0.454 0.000 2.570 44 S HA 0.578 5.053 4.470 0.010 0.000 0.286 44 S C -1.195 173.336 174.600 -0.115 0.000 1.099 44 S CA -0.701 57.342 58.200 -0.262 0.000 0.913 44 S CB 2.285 65.429 63.200 -0.093 0.000 1.085 44 S HN 0.539 nan 8.310 nan 0.000 0.480 45 Q N 1.730 121.473 119.800 -0.096 0.000 2.275 45 Q HA 0.445 4.791 4.340 0.010 0.000 0.266 45 Q C -1.839 174.123 176.000 -0.064 0.000 1.002 45 Q CA -0.760 55.002 55.803 -0.068 0.000 0.761 45 Q CB 2.077 30.775 28.738 -0.067 0.000 1.255 45 Q HN 0.637 nan 8.270 nan 0.000 0.446 46 L N 2.245 123.429 121.223 -0.064 0.000 2.272 46 L HA 0.763 5.109 4.340 0.010 0.000 0.289 46 L C 0.276 177.112 176.870 -0.056 0.000 1.032 46 L CA 1.155 55.951 54.840 -0.073 0.000 0.810 46 L CB 0.845 42.839 42.059 -0.108 0.000 1.205 46 L HN 0.854 nan 8.230 nan 0.000 0.422 47 G N 0.000 108.772 108.800 -0.047 0.000 0.000 47 G HA2 0.000 3.966 3.960 0.010 0.000 0.000 47 G HA3 0.000 3.966 3.960 0.010 0.000 0.000 47 G CA 0.000 45.079 45.100 -0.035 0.000 0.000 47 G HN 0.000 nan 8.290 nan 0.000 0.000