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 2bsk_1_B DATA FIRST_RESID 13 DATA SEQUENCE LEVEXXADXY NRXTSAcHRK cVPPHYKEAE LSKGESVcLD RcVSKYLDIH DATA SEQUENCE ERXGKKLTEL SXQDE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.882 176.870 0.019 0.000 1.165 13 L CA 0.000 54.849 54.840 0.014 0.000 0.813 13 L CB 0.000 42.069 42.059 0.016 0.000 0.961 14 E N -0.174 120.037 120.200 0.018 0.000 2.516 14 E HA 0.224 4.574 4.350 0.000 0.000 0.199 14 E C 1.529 178.139 176.600 0.017 0.000 1.069 14 E CA 1.500 57.914 56.400 0.023 0.000 0.876 14 E CB -0.346 29.366 29.700 0.019 0.000 0.843 14 E HN 0.360 nan 8.360 nan 0.000 0.530 15 V N 0.588 120.508 119.914 0.010 0.000 2.627 15 V HA 0.059 4.180 4.120 0.000 0.000 0.239 15 V C 1.179 177.277 176.094 0.008 0.000 1.077 15 V CA 0.463 62.763 62.300 0.001 0.000 1.103 15 V CB 0.157 31.975 31.823 -0.008 0.000 0.802 15 V HN 0.541 nan 8.190 nan 0.000 0.482 23 N N 1.584 120.304 118.700 0.033 0.000 2.244 23 N HA -0.041 4.699 4.740 0.000 0.000 0.183 23 N C 0.534 175.983 175.510 -0.102 0.000 1.016 23 N CA 1.032 54.060 53.050 -0.035 0.000 0.866 23 N CB -0.153 38.362 38.487 0.047 0.000 0.980 23 N HN 0.296 nan 8.380 nan 0.000 0.430 27 S N 1.433 117.057 115.700 -0.127 0.000 2.407 27 S HA -0.130 4.340 4.470 0.000 0.000 0.235 27 S C 2.051 176.641 174.600 -0.017 0.000 1.036 27 S CA 2.190 60.353 58.200 -0.061 0.000 1.013 27 S CB -0.405 62.759 63.200 -0.061 0.000 0.820 27 S HN 0.600 nan 8.310 nan 0.000 0.476 28 A N 0.128 122.920 122.820 -0.046 0.000 1.855 28 A HA -0.021 4.299 4.320 0.000 0.000 0.213 28 A C 2.501 180.104 177.584 0.032 0.000 1.195 28 A CA 1.271 53.318 52.037 0.018 0.000 0.610 28 A CB -1.379 17.668 19.000 0.077 0.000 0.837 28 A HN 0.693 nan 8.150 nan 0.000 0.444 29 c N -0.854 117.730 118.600 -0.027 0.000 2.410 29 c HA -0.105 4.465 4.570 0.000 0.000 0.281 29 c C 2.577 176.680 174.090 0.022 0.000 1.318 29 c CA 1.108 57.432 56.329 -0.009 0.000 1.776 29 c CB -1.626 40.847 42.510 -0.062 0.000 1.942 29 c HN 0.718 nan 8.230 nan 0.000 0.508 30 H N 1.444 120.484 119.070 -0.050 0.000 2.276 30 H HA -0.061 4.495 4.556 0.000 0.000 0.301 30 H C 2.403 177.725 175.328 -0.010 0.000 1.073 30 H CA 1.741 57.775 56.048 -0.023 0.000 1.311 30 H CB -0.272 29.480 29.762 -0.017 0.000 1.379 30 H HN 0.428 nan 8.280 nan 0.000 0.494 31 R N 0.433 121.093 120.500 0.266 0.000 2.094 31 R HA -0.121 4.219 4.340 0.000 0.000 0.239 31 R C 2.512 178.868 176.300 0.092 0.000 1.137 31 R CA 1.819 58.020 56.100 0.167 0.000 0.943 31 R CB -0.070 30.278 30.300 0.079 0.000 0.850 31 R HN 0.350 nan 8.270 nan 0.000 0.433 32 K N -0.661 119.777 120.400 0.063 0.000 2.366 32 K HA -0.004 4.316 4.320 0.000 0.000 0.198 32 K C 1.362 177.967 176.600 0.009 0.000 1.044 32 K CA 0.614 56.922 56.287 0.034 0.000 0.973 32 K CB 0.324 32.848 32.500 0.040 0.000 0.767 32 K HN 0.244 nan 8.250 nan 0.000 0.475 33 c N 0.407 118.999 118.600 -0.014 0.000 3.491 33 c HA 0.244 4.814 4.570 0.000 0.000 0.298 33 c C 0.021 174.051 174.090 -0.101 0.000 1.424 33 c CA -0.455 55.844 56.329 -0.049 0.000 1.772 33 c CB 0.458 42.936 42.510 -0.053 0.000 2.447 33 c HN -0.077 nan 8.230 nan 0.000 0.670 34 V N 2.287 122.124 119.914 -0.128 0.000 2.488 34 V HA 0.349 4.469 4.120 0.000 0.000 0.293 34 V C -2.746 173.255 176.094 -0.155 0.000 1.027 34 V CA -1.069 61.100 62.300 -0.218 0.000 0.862 34 V CB 1.662 33.190 31.823 -0.493 0.000 1.008 34 V HN 0.090 nan 8.190 nan 0.000 0.428 35 P HA 0.361 nan 4.420 nan 0.000 0.280 35 P C -2.254 174.805 177.300 -0.401 0.000 1.244 35 P CA -1.733 61.265 63.100 -0.170 0.000 0.784 35 P CB 0.590 32.290 31.700 -0.000 0.000 0.913 36 P HA -0.111 nan 4.420 nan 0.000 0.240 36 P C 0.407 177.556 177.300 -0.252 0.000 1.186 36 P CA 1.121 64.081 63.100 -0.233 0.000 0.755 36 P CB -0.285 31.369 31.700 -0.077 0.000 0.870 37 H N -2.589 116.368 119.070 -0.188 0.000 2.470 37 H HA 0.023 4.579 4.556 0.000 0.000 0.289 37 H C 0.103 175.440 175.328 0.015 0.000 1.033 37 H CA 0.198 56.214 56.048 -0.054 0.000 1.331 37 H CB -0.827 28.893 29.762 -0.069 0.000 1.414 37 H HN 0.047 nan 8.280 nan 0.000 0.545 38 Y N 1.504 121.868 120.300 0.107 0.000 2.958 38 Y HA -0.335 4.215 4.550 0.000 0.000 0.212 38 Y C 1.576 177.513 175.900 0.062 0.000 1.168 38 Y CA 0.720 58.859 58.100 0.065 0.000 0.896 38 Y CB -1.411 37.075 38.460 0.043 0.000 1.183 38 Y HN 0.488 nan 8.280 nan 0.000 0.476 39 K N 0.708 121.177 120.400 0.115 0.000 2.062 39 K HA -0.046 4.274 4.320 0.000 0.000 0.205 39 K C 0.271 176.913 176.600 0.071 0.000 1.051 39 K CA 1.556 57.893 56.287 0.083 0.000 0.941 39 K CB 0.106 32.627 32.500 0.035 0.000 0.719 39 K HN 0.612 nan 8.250 nan 0.000 0.440 40 E N 0.135 120.371 120.200 0.060 0.000 2.222 40 E HA 0.463 4.813 4.350 0.000 0.000 0.267 40 E C -0.563 176.080 176.600 0.071 0.000 0.884 40 E CA -0.643 55.788 56.400 0.052 0.000 0.764 40 E CB 1.919 31.634 29.700 0.025 0.000 1.169 40 E HN 0.144 nan 8.360 nan 0.000 0.413 41 A N 2.475 125.335 122.820 0.066 0.000 2.252 41 A HA -0.006 4.314 4.320 0.000 0.000 0.207 41 A C 0.419 178.035 177.584 0.053 0.000 1.194 41 A CA 0.560 52.640 52.037 0.072 0.000 0.809 41 A CB -0.272 18.760 19.000 0.054 0.000 0.814 41 A HN 0.628 nan 8.150 nan 0.000 0.482 42 E N -0.880 119.343 120.200 0.038 0.000 2.293 42 E HA 0.565 4.915 4.350 0.000 0.000 0.270 42 E C -0.818 175.790 176.600 0.013 0.000 0.879 42 E CA -0.716 55.698 56.400 0.024 0.000 0.756 42 E CB 1.162 30.872 29.700 0.016 0.000 1.208 42 E HN 0.280 nan 8.360 nan 0.000 0.428 43 L N 2.548 123.774 121.223 0.005 0.000 2.640 43 L HA 0.002 4.342 4.340 0.000 0.000 0.280 43 L C 0.531 177.393 176.870 -0.014 0.000 1.229 43 L CA 0.362 55.196 54.840 -0.010 0.000 0.919 43 L CB 0.261 42.312 42.059 -0.013 0.000 1.168 43 L HN 0.450 nan 8.230 nan 0.000 0.496 44 S N 2.650 118.336 115.700 -0.023 0.000 2.564 44 S HA 0.247 4.717 4.470 0.000 0.000 0.278 44 S C 1.343 175.931 174.600 -0.020 0.000 1.333 44 S CA 0.027 58.214 58.200 -0.022 0.000 1.048 44 S CB 1.458 64.640 63.200 -0.030 0.000 0.900 44 S HN 0.680 nan 8.310 nan 0.000 0.505 45 K N 4.199 124.590 120.400 -0.015 0.000 2.052 45 K HA -0.152 4.168 4.320 0.000 0.000 0.215 45 K C 2.265 178.856 176.600 -0.015 0.000 1.053 45 K CA 2.572 58.851 56.287 -0.012 0.000 0.934 45 K CB -2.024 30.470 32.500 -0.010 0.000 0.717 45 K HN 0.951 nan 8.250 nan 0.000 0.450 46 G N 0.709 109.498 108.800 -0.017 0.000 2.433 46 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 46 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 46 G C 1.763 176.650 174.900 -0.023 0.000 1.186 46 G CA 1.058 46.148 45.100 -0.018 0.000 0.779 46 G HN 0.743 nan 8.290 nan 0.000 0.543 47 E N 0.439 120.620 120.200 -0.031 0.000 2.114 47 E HA -0.160 4.190 4.350 0.000 0.000 0.199 47 E C 2.865 179.442 176.600 -0.038 0.000 1.008 47 E CA 1.306 57.680 56.400 -0.044 0.000 0.810 47 E CB -0.154 29.512 29.700 -0.058 0.000 0.739 47 E HN 0.357 nan 8.360 nan 0.000 0.456 48 S N 0.088 115.771 115.700 -0.028 0.000 2.370 48 S HA -0.145 4.325 4.470 0.000 0.000 0.226 48 S C 2.172 176.762 174.600 -0.016 0.000 1.033 48 S CA 1.176 59.364 58.200 -0.021 0.000 1.011 48 S CB -0.109 63.083 63.200 -0.014 0.000 0.852 48 S HN 0.089 nan 8.310 nan 0.000 0.457 49 V N 0.710 120.615 119.914 -0.014 0.000 2.270 49 V HA -0.213 3.907 4.120 0.000 0.000 0.245 49 V C 2.560 178.649 176.094 -0.008 0.000 1.043 49 V CA 1.639 63.934 62.300 -0.008 0.000 1.014 49 V CB -1.167 30.651 31.823 -0.007 0.000 0.645 49 V HN 0.721 nan 8.190 nan 0.000 0.447 50 c N 0.088 118.681 118.600 -0.013 0.000 2.363 50 c HA -0.252 4.318 4.570 0.000 0.000 0.274 50 c C 2.696 176.779 174.090 -0.011 0.000 1.183 50 c CA 1.805 58.128 56.329 -0.011 0.000 1.771 50 c CB -1.213 41.286 42.510 -0.019 0.000 2.059 50 c HN 0.565 nan 8.230 nan 0.000 0.455 51 L N 0.579 121.788 121.223 -0.022 0.000 1.971 51 L HA -0.200 4.140 4.340 0.000 0.000 0.215 51 L C 2.570 179.435 176.870 -0.009 0.000 1.072 51 L CA 2.355 57.180 54.840 -0.025 0.000 0.758 51 L CB -0.985 41.052 42.059 -0.037 0.000 0.889 51 L HN 0.414 nan 8.230 nan 0.000 0.433 52 D N -0.137 120.260 120.400 -0.005 0.000 2.137 52 D HA -0.226 4.414 4.640 0.000 0.000 0.189 52 D C 2.258 178.567 176.300 0.015 0.000 0.998 52 D CA 1.602 55.606 54.000 0.005 0.000 0.839 52 D CB -0.257 40.545 40.800 0.005 0.000 0.962 52 D HN 0.277 nan 8.370 nan 0.000 0.446 53 R N 0.070 120.578 120.500 0.014 0.000 2.096 53 R HA -0.147 4.193 4.340 0.000 0.000 0.240 53 R C 2.645 178.966 176.300 0.035 0.000 1.139 53 R CA 1.443 57.556 56.100 0.021 0.000 0.952 53 R CB -0.951 29.358 30.300 0.015 0.000 0.854 53 R HN 0.293 nan 8.270 nan 0.000 0.436 54 c N 0.559 119.179 118.600 0.034 0.000 2.413 54 c HA -0.128 4.442 4.570 0.000 0.000 0.278 54 c C 2.645 176.789 174.090 0.091 0.000 1.224 54 c CA 1.134 57.499 56.329 0.059 0.000 1.732 54 c CB -0.872 41.663 42.510 0.042 0.000 2.050 54 c HN 0.358 nan 8.230 nan 0.000 0.463 55 V N 1.512 121.456 119.914 0.050 0.000 2.317 55 V HA -0.253 3.867 4.120 0.000 0.000 0.251 55 V C 2.618 178.774 176.094 0.103 0.000 1.065 55 V CA 2.686 65.015 62.300 0.049 0.000 1.049 55 V CB -1.151 30.678 31.823 0.011 0.000 0.651 55 V HN 0.701 nan 8.190 nan 0.000 0.450 56 S N -0.121 115.625 115.700 0.077 0.000 2.338 56 S HA -0.163 4.307 4.470 0.000 0.000 0.218 56 S C 2.425 177.076 174.600 0.085 0.000 1.032 56 S CA 1.793 60.036 58.200 0.072 0.000 0.999 56 S CB -0.625 62.602 63.200 0.045 0.000 0.905 56 S HN 0.722 nan 8.310 nan 0.000 0.439 57 K N 0.944 121.389 120.400 0.074 0.000 2.113 57 K HA -0.180 4.141 4.320 0.000 0.000 0.208 57 K C 1.811 178.448 176.600 0.062 0.000 1.047 57 K CA 2.011 58.331 56.287 0.054 0.000 0.928 57 K CB -1.648 30.878 32.500 0.044 0.000 0.716 57 K HN 0.575 nan 8.250 nan 0.000 0.446 58 Y N 0.637 120.950 120.300 0.023 0.000 2.145 58 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 58 Y C 2.190 178.130 175.900 0.066 0.000 1.145 58 Y CA 1.958 60.080 58.100 0.037 0.000 1.148 58 Y CB -0.112 38.359 38.460 0.019 0.000 0.981 58 Y HN 0.163 nan 8.280 nan 0.000 0.507 59 L N -0.151 121.219 121.223 0.244 0.000 2.046 59 L HA -0.245 4.095 4.340 0.000 0.000 0.208 59 L C 2.417 179.342 176.870 0.093 0.000 1.077 59 L CA 1.634 56.574 54.840 0.167 0.000 0.747 59 L CB -0.688 41.440 42.059 0.114 0.000 0.896 59 L HN 0.328 nan 8.230 nan 0.000 0.432 60 D N 0.641 121.073 120.400 0.054 0.000 2.088 60 D HA -0.214 4.427 4.640 0.000 0.000 0.191 60 D C 2.199 178.502 176.300 0.005 0.000 0.992 60 D CA 1.466 55.484 54.000 0.030 0.000 0.831 60 D CB 0.056 40.866 40.800 0.016 0.000 0.973 60 D HN 0.110 nan 8.370 nan 0.000 0.447 61 I N 1.249 121.788 120.570 -0.052 0.000 2.300 61 I HA -0.260 3.910 4.170 0.000 0.000 0.252 61 I C 2.373 178.421 176.117 -0.116 0.000 1.119 61 I CA 1.154 62.389 61.300 -0.108 0.000 1.384 61 I CB -1.547 36.338 38.000 -0.193 0.000 1.062 61 I HN 0.345 nan 8.210 nan 0.000 0.426 62 H N 1.572 120.525 119.070 -0.195 0.000 2.423 62 H HA -0.108 4.448 4.556 0.000 0.000 0.297 62 H C 1.893 177.191 175.328 -0.050 0.000 1.075 62 H CA 1.681 57.649 56.048 -0.133 0.000 1.342 62 H CB 0.369 30.102 29.762 -0.050 0.000 1.395 62 H HN 0.473 nan 8.280 nan 0.000 0.530 63 E N 0.888 121.198 120.200 0.184 0.000 2.021 63 E HA -0.034 4.316 4.350 0.000 0.000 0.189 63 E C 1.282 177.896 176.600 0.023 0.000 0.980 63 E CA -0.013 56.472 56.400 0.142 0.000 0.803 63 E CB 0.167 29.938 29.700 0.119 0.000 0.766 63 E HN 0.490 nan 8.360 nan 0.000 0.449 67 K N 1.389 121.778 120.400 -0.018 0.000 1.974 67 K HA 0.040 4.360 4.320 0.000 0.000 0.211 67 K C 2.282 178.873 176.600 -0.015 0.000 1.039 67 K CA 1.782 58.065 56.287 -0.008 0.000 0.947 67 K CB -0.352 32.147 32.500 -0.002 0.000 0.735 67 K HN 0.076 nan 8.250 nan 0.000 0.441 68 K N 1.599 121.987 120.400 -0.020 0.000 2.107 68 K HA -0.167 4.153 4.320 0.000 0.000 0.211 68 K C 2.285 178.872 176.600 -0.021 0.000 1.049 68 K CA 1.723 57.998 56.287 -0.021 0.000 0.927 68 K CB -0.701 31.784 32.500 -0.026 0.000 0.714 68 K HN 0.348 nan 8.250 nan 0.000 0.452 69 L N -0.202 121.004 121.223 -0.028 0.000 2.027 69 L HA -0.162 4.178 4.340 0.000 0.000 0.206 69 L C 1.792 178.652 176.870 -0.017 0.000 1.074 69 L CA 2.018 56.842 54.840 -0.026 0.000 0.745 69 L CB -0.640 41.397 42.059 -0.036 0.000 0.898 69 L HN 0.244 nan 8.230 nan 0.000 0.433 70 T N -0.182 114.363 114.554 -0.015 0.000 2.759 70 T HA -0.204 4.146 4.350 0.000 0.000 0.269 70 T C 1.604 176.300 174.700 -0.006 0.000 1.042 70 T CA 1.732 63.828 62.100 -0.008 0.000 1.140 70 T CB -0.278 68.588 68.868 -0.003 0.000 0.864 70 T HN 0.486 nan 8.240 nan 0.000 0.455 71 E N 1.019 121.215 120.200 -0.007 0.000 2.070 71 E HA -0.096 4.254 4.350 0.000 0.000 0.197 71 E C 1.675 178.271 176.600 -0.006 0.000 1.004 71 E CA 0.960 57.356 56.400 -0.006 0.000 0.805 71 E CB -0.344 29.352 29.700 -0.007 0.000 0.744 71 E HN 0.458 nan 8.360 nan 0.000 0.451 72 L N 1.278 122.496 121.223 -0.009 0.000 2.693 72 L HA 0.057 4.397 4.340 0.000 0.000 0.242 72 L C 0.588 177.454 176.870 -0.007 0.000 1.157 72 L CA -0.243 54.592 54.840 -0.008 0.000 0.929 72 L CB -0.080 41.973 42.059 -0.011 0.000 1.103 72 L HN -0.071 nan 8.230 nan 0.000 0.430 76 D N 1.931 122.329 120.400 -0.003 0.000 2.133 76 D HA -0.165 4.475 4.640 0.000 0.000 0.192 76 D C 0.949 177.247 176.300 -0.002 0.000 1.001 76 D CA 1.674 55.672 54.000 -0.003 0.000 0.844 76 D CB -0.355 40.443 40.800 -0.004 0.000 0.944 76 D HN 0.141 nan 8.370 nan 0.000 0.447 77 E N 0.000 120.199 120.200 -0.002 0.000 0.000 77 E HA 0.000 4.350 4.350 0.000 0.000 0.000 77 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 77 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 77 E HN 0.000 nan 8.360 nan 0.000 0.000