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 2emc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTKE HPFKCNECGK TFSHSAHLSK HQLIHAGENP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.508 116.205 115.700 -0.005 0.000 2.533 2 S HA 0.087 4.553 4.470 -0.006 0.000 0.271 2 S C -0.931 173.665 174.600 -0.007 0.000 1.143 2 S CA -0.712 57.484 58.200 -0.006 0.000 0.891 2 S CB 1.724 64.920 63.200 -0.006 0.000 1.105 2 S HN -0.148 8.159 8.310 -0.005 0.000 0.468 3 S N 3.846 119.542 115.700 -0.008 0.000 2.835 3 S HA 0.180 4.646 4.470 -0.008 0.000 0.286 3 S C -0.413 174.181 174.600 -0.009 0.000 1.194 3 S CA 0.292 58.487 58.200 -0.009 0.000 1.031 3 S CB -1.035 62.159 63.200 -0.011 0.000 1.216 3 S HN 0.439 8.744 8.310 -0.008 0.000 0.502 4 G N 4.632 113.427 108.800 -0.008 0.000 2.327 4 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.234 4 G HA3 -0.139 3.817 3.960 -0.008 0.000 0.234 4 G C -0.142 174.753 174.900 -0.008 0.000 1.884 4 G CA -0.297 44.798 45.100 -0.008 0.000 1.132 4 G HN -0.116 8.169 8.290 -0.008 0.000 0.633 5 S N 0.799 116.494 115.700 -0.008 0.000 2.359 5 S HA -0.281 4.185 4.470 -0.007 0.000 0.222 5 S C 0.956 175.550 174.600 -0.010 0.000 1.038 5 S CA 1.742 59.937 58.200 -0.008 0.000 1.051 5 S CB 0.226 63.422 63.200 -0.008 0.000 0.944 5 S HN 0.246 8.551 8.310 -0.008 0.000 0.433 6 S N 1.110 116.803 115.700 -0.012 0.000 2.559 6 S HA -0.087 4.374 4.470 -0.014 0.000 0.282 6 S C 0.177 174.769 174.600 -0.013 0.000 1.336 6 S CA -0.254 57.937 58.200 -0.015 0.000 1.037 6 S CB 0.823 64.011 63.200 -0.021 0.000 0.853 6 S HN -0.510 7.793 8.310 -0.012 0.000 0.523 7 G N -0.090 108.702 108.800 -0.014 0.000 2.439 7 G HA2 -0.090 3.866 3.960 -0.007 0.000 0.212 7 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.212 7 G C -0.424 174.471 174.900 -0.008 0.000 1.199 7 G CA 0.450 45.544 45.100 -0.010 0.000 0.807 7 G HN 0.436 8.716 8.290 -0.016 0.000 0.537 8 T N -3.602 110.940 114.554 -0.019 0.000 2.771 8 T HA -0.025 4.323 4.350 -0.003 0.000 0.290 8 T C 0.113 174.784 174.700 -0.049 0.000 1.005 8 T CA -1.385 60.700 62.100 -0.026 0.000 0.944 8 T CB 1.453 70.295 68.868 -0.042 0.000 1.147 8 T HN -0.698 7.528 8.240 -0.023 0.000 0.534 9 K N -1.470 118.867 120.400 -0.105 0.000 3.150 9 K HA -0.262 3.813 4.320 -0.409 0.000 0.267 9 K C -1.110 175.448 176.600 -0.071 0.000 1.028 9 K CA 1.072 57.244 56.287 -0.192 0.000 0.753 9 K CB -1.103 31.301 32.500 -0.159 0.000 1.288 9 K HN 0.556 8.739 8.250 -0.112 0.000 0.473 10 E N -2.841 117.396 120.200 0.062 0.000 2.499 10 E HA -0.005 4.367 4.350 0.037 0.000 0.207 10 E C -0.789 175.922 176.600 0.185 0.000 1.034 10 E CA -0.663 55.793 56.400 0.093 0.000 1.098 10 E CB -0.848 28.889 29.700 0.062 0.000 1.148 10 E HN -0.068 8.368 8.360 0.127 0.000 0.447 11 H N 1.877 120.929 119.070 -0.030 0.000 2.582 11 H HA 0.146 4.685 4.556 -0.028 0.000 0.345 11 H C -0.681 174.604 175.328 -0.072 0.000 1.104 11 H CA -2.434 53.604 56.048 -0.016 0.000 1.390 11 H CB 0.915 30.712 29.762 0.057 0.000 1.461 11 H HN -0.493 7.803 8.280 0.172 0.087 0.551 12 P HA -0.054 4.216 4.420 -0.250 0.000 0.234 12 P C -1.403 175.567 177.300 -0.550 0.000 1.167 12 P CA 0.986 63.840 63.100 -0.410 0.000 0.763 12 P CB 0.642 31.930 31.700 -0.686 0.000 0.835 13 F N -0.118 119.941 119.950 0.182 0.000 2.477 13 F HA 0.154 4.773 4.527 0.152 0.000 0.335 13 F C -1.644 174.301 175.800 0.241 0.000 1.130 13 F CA -1.247 56.876 58.000 0.206 0.000 0.948 13 F CB 2.208 41.356 39.000 0.247 0.000 1.154 13 F HN -0.839 7.486 8.300 0.161 0.072 0.439 14 K N 5.698 126.301 120.400 0.338 0.000 2.541 14 K HA 0.348 4.987 4.320 0.266 -0.159 0.250 14 K C -1.463 175.284 176.600 0.245 0.000 0.950 14 K CA -1.648 54.786 56.287 0.245 0.000 0.805 14 K CB 1.861 34.432 32.500 0.118 0.000 1.166 14 K HN 0.088 8.521 8.250 0.304 0.000 0.430 15 C N 7.182 126.665 119.300 0.304 0.000 2.642 15 C HA 0.010 4.629 4.460 0.265 0.000 0.420 15 C C 0.154 175.240 174.990 0.160 0.000 1.349 15 C CA 0.605 59.794 59.018 0.286 0.000 1.821 15 C CB 0.853 28.870 27.740 0.463 0.000 2.637 15 C HN 0.502 8.839 8.230 0.357 0.107 0.605 16 N N 5.685 124.443 118.700 0.096 0.000 2.325 16 N HA -0.060 4.707 4.740 0.046 0.000 0.182 16 N C 0.417 175.910 175.510 -0.028 0.000 1.088 16 N CA 1.594 54.665 53.050 0.036 0.000 0.879 16 N CB 0.452 38.955 38.487 0.027 0.000 0.983 16 N HN 0.553 8.992 8.380 0.099 0.000 0.471 17 E N -1.252 118.881 120.200 -0.112 0.000 2.072 17 E HA -0.158 4.045 4.350 -0.245 0.000 0.190 17 E C 0.419 176.897 176.600 -0.203 0.000 0.982 17 E CA 2.110 58.303 56.400 -0.345 0.000 0.803 17 E CB 0.571 29.648 29.700 -1.039 0.000 0.755 17 E HN 0.095 8.380 8.360 -0.058 0.040 0.453 18 C N -5.985 113.322 119.300 0.012 0.000 2.426 18 C HA 0.412 4.940 4.460 0.113 0.000 0.436 18 C C 0.190 175.248 174.990 0.114 0.000 1.380 18 C CA -0.125 58.988 59.018 0.159 0.000 2.446 18 C CB 2.568 30.537 27.740 0.381 0.000 2.794 18 C HN -0.350 7.930 8.230 0.084 0.000 0.559 19 G N 0.396 109.273 108.800 0.128 0.000 2.148 19 G HA2 -0.246 3.906 3.960 0.065 0.000 0.120 19 G HA3 -0.246 3.740 3.960 0.043 0.000 0.120 19 G C -0.650 174.269 174.900 0.032 0.000 1.034 19 G CA -0.352 44.789 45.100 0.068 0.000 0.710 19 G HN -0.021 8.385 8.290 0.194 0.000 0.495 20 K N -0.531 119.903 120.400 0.058 0.000 2.140 20 K HA 0.094 4.301 4.320 -0.190 0.000 0.237 20 K C -1.120 175.387 176.600 -0.154 0.000 1.045 20 K CA -0.101 56.106 56.287 -0.134 0.000 0.896 20 K CB 1.179 33.512 32.500 -0.277 0.000 1.122 20 K HN -0.562 7.793 8.250 0.175 0.000 0.503 21 T N -4.063 110.188 114.554 -0.506 0.000 2.993 21 T HA 0.554 5.123 4.350 0.079 -0.172 0.312 21 T C -1.435 172.939 174.700 -0.542 0.000 1.115 21 T CA -1.599 60.315 62.100 -0.310 0.000 1.027 21 T CB 2.460 71.120 68.868 -0.347 0.000 1.116 21 T HN -0.195 7.569 8.240 -0.794 0.000 0.464 22 F N 2.524 122.653 119.950 0.298 0.000 2.556 22 F HA 0.318 5.093 4.527 0.414 0.000 0.314 22 F C 0.322 176.463 175.800 0.568 0.000 1.106 22 F CA -1.435 56.822 58.000 0.430 0.000 0.911 22 F CB 2.706 41.870 39.000 0.274 0.000 1.190 22 F HN 0.564 9.157 8.300 0.665 0.107 0.448 23 S N 2.184 118.142 115.700 0.431 0.000 2.359 23 S HA -0.331 3.963 4.470 -0.294 0.000 0.224 23 S C -0.039 174.763 174.600 0.336 0.000 1.035 23 S CA 2.847 61.034 58.200 -0.021 0.000 1.018 23 S CB 0.406 63.422 63.200 -0.307 0.000 0.876 23 S HN 0.378 8.913 8.310 0.375 0.000 0.448 24 H N -1.493 117.873 119.070 0.493 0.000 2.533 24 H HA 0.175 4.978 4.556 0.411 0.000 0.343 24 H C -0.257 174.767 175.328 -0.505 0.000 1.160 24 H CA -1.288 54.854 56.048 0.156 0.000 1.218 24 H CB 2.618 32.330 29.762 -0.082 0.000 1.566 24 H HN -0.829 7.872 8.280 0.702 0.000 0.522 25 S N 3.365 118.347 115.700 -1.195 0.000 2.348 25 S HA -0.374 2.910 4.470 -1.978 0.000 0.221 25 S C 1.852 176.071 174.600 -0.634 0.000 1.033 25 S CA 3.856 61.181 58.200 -1.459 0.000 1.010 25 S CB -0.204 62.331 63.200 -1.109 0.000 0.891 25 S HN 0.597 8.466 8.310 -0.734 0.000 0.442 26 A N -0.283 122.243 122.820 -0.491 0.000 2.001 26 A HA -0.282 3.859 4.320 -0.298 0.000 0.224 26 A C 2.349 179.727 177.584 -0.342 0.000 1.203 26 A CA 2.762 54.565 52.037 -0.390 0.000 0.667 26 A CB -1.112 17.637 19.000 -0.419 0.000 0.823 26 A HN 0.334 8.200 8.150 -0.474 0.000 0.473 27 H N -2.108 116.835 119.070 -0.211 0.000 2.299 27 H HA -0.283 4.186 4.556 -0.144 0.000 0.302 27 H C 2.244 177.163 175.328 -0.682 0.000 1.078 27 H CA 2.759 58.658 56.048 -0.248 0.000 1.323 27 H CB -0.143 29.639 29.762 0.033 0.000 1.381 27 H HN -0.657 7.283 8.280 -0.533 0.020 0.498 28 L N -0.125 120.667 121.223 -0.718 0.000 1.955 28 L HA -0.345 2.986 4.340 -1.682 0.000 0.213 28 L C 0.972 177.629 176.870 -0.354 0.000 1.072 28 L CA 3.103 57.450 54.840 -0.822 0.000 0.755 28 L CB -0.467 41.399 42.059 -0.321 0.000 0.888 28 L HN -0.119 7.761 8.230 -0.462 0.073 0.432 29 S N -2.024 113.523 115.700 -0.255 0.000 2.389 29 S HA -0.472 3.941 4.470 -0.096 0.000 0.231 29 S C 2.285 176.812 174.600 -0.121 0.000 1.052 29 S CA 3.094 61.205 58.200 -0.149 0.000 1.053 29 S CB -0.477 62.633 63.200 -0.150 0.000 0.886 29 S HN -0.235 7.888 8.310 -0.313 0.000 0.456 30 K N 0.974 121.289 120.400 -0.141 0.000 2.057 30 K HA -0.320 3.955 4.320 -0.074 0.000 0.206 30 K C 2.893 179.453 176.600 -0.067 0.000 1.050 30 K CA 2.488 58.723 56.287 -0.087 0.000 0.935 30 K CB 0.137 32.602 32.500 -0.059 0.000 0.715 30 K HN -0.760 7.372 8.250 -0.188 0.006 0.439 31 H N -0.182 118.763 119.070 -0.209 0.000 2.545 31 H HA -0.152 4.365 4.556 -0.065 0.000 0.282 31 H C 1.759 177.058 175.328 -0.048 0.000 1.020 31 H CA 2.473 58.440 56.048 -0.135 0.000 1.243 31 H CB -0.096 29.529 29.762 -0.228 0.000 1.377 31 H HN -0.070 8.031 8.280 -0.159 0.084 0.581 32 Q N -2.738 116.991 119.800 -0.118 0.000 2.137 32 Q HA -0.151 4.221 4.340 0.054 0.000 0.198 32 Q C 2.164 178.126 176.000 -0.063 0.000 0.960 32 Q CA 2.247 58.029 55.803 -0.035 0.000 0.847 32 Q CB 0.329 29.080 28.738 0.021 0.000 0.915 32 Q HN -0.161 7.878 8.270 -0.075 0.187 0.448 33 L N -0.935 120.238 121.223 -0.084 0.000 2.261 33 L HA -0.299 4.018 4.340 -0.039 0.000 0.216 33 L C 1.498 178.310 176.870 -0.096 0.000 1.114 33 L CA 2.477 57.277 54.840 -0.067 0.000 0.777 33 L CB -0.614 41.410 42.059 -0.058 0.000 0.910 33 L HN -0.559 7.527 8.230 -0.085 0.094 0.440 34 I N -6.023 114.433 120.570 -0.191 0.000 2.439 34 I HA -0.275 3.802 4.170 -0.155 0.000 0.251 34 I C 1.520 177.486 176.117 -0.252 0.000 1.139 34 I CA 2.828 63.980 61.300 -0.246 0.000 1.438 34 I CB -0.194 37.584 38.000 -0.369 0.000 1.085 34 I HN -0.847 7.167 8.210 -0.242 0.050 0.427 35 H N -0.395 118.590 119.070 -0.141 0.000 2.470 35 H HA -0.044 4.469 4.556 -0.072 0.000 0.289 35 H C 1.504 176.800 175.328 -0.053 0.000 1.033 35 H CA 2.396 58.392 56.048 -0.087 0.000 1.331 35 H CB 0.029 29.742 29.762 -0.081 0.000 1.414 35 H HN -0.145 7.882 8.280 -0.185 0.142 0.545 36 A N -0.387 122.464 122.820 0.051 0.000 3.117 36 A HA 0.049 4.390 4.320 0.035 0.000 0.255 36 A C -0.973 176.612 177.584 0.002 0.000 1.583 36 A CA -1.331 50.720 52.037 0.024 0.000 1.234 36 A CB -1.972 17.034 19.000 0.011 0.000 1.076 36 A HN -0.814 7.217 8.150 0.022 0.132 0.653 37 G N 0.394 109.195 108.800 0.001 0.000 2.193 37 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.232 37 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.232 37 G C 0.004 174.893 174.900 -0.018 0.000 0.628 37 G CA 0.996 46.090 45.100 -0.009 0.000 1.056 37 G HN -0.529 7.677 8.290 0.013 0.091 0.328 38 E N 1.583 121.764 120.200 -0.031 0.000 3.157 38 E HA 0.178 4.514 4.350 -0.023 0.000 0.203 38 E C -1.206 175.377 176.600 -0.029 0.000 0.982 38 E CA -0.557 55.824 56.400 -0.031 0.000 1.217 38 E CB 0.585 30.260 29.700 -0.042 0.000 1.123 38 E HN 0.361 8.697 8.360 -0.041 0.000 0.457 39 N N -0.915 117.772 118.700 -0.023 0.000 3.049 39 N HA 0.156 4.887 4.740 -0.016 0.000 0.244 39 N C -2.844 172.658 175.510 -0.013 0.000 1.203 39 N CA -1.341 51.698 53.050 -0.019 0.000 0.945 39 N CB -0.495 37.979 38.487 -0.023 0.000 1.616 39 N HN -0.368 7.999 8.380 -0.020 0.000 0.505 40 P HA 0.169 4.586 4.420 -0.006 0.000 0.271 40 P C -0.256 177.040 177.300 -0.006 0.000 1.233 40 P CA 0.010 63.106 63.100 -0.006 0.000 0.764 40 P CB 0.458 32.155 31.700 -0.005 0.000 0.825 41 S N 4.522 120.219 115.700 -0.004 0.000 2.641 41 S HA -0.096 4.372 4.470 -0.003 0.000 0.251 41 S C 0.224 174.824 174.600 -0.001 0.000 1.332 41 S CA 0.099 58.298 58.200 -0.002 0.000 0.968 41 S CB 0.905 64.105 63.200 -0.000 0.000 0.987 41 S HN 0.000 8.308 8.310 -0.004 0.000 0.587 42 G N -0.570 108.230 108.800 0.000 0.000 3.206 42 G HA2 -0.038 3.923 3.960 0.001 0.000 0.111 42 G HA3 -0.038 3.923 3.960 0.000 0.000 0.111 42 G C -2.036 172.865 174.900 0.002 0.000 1.043 42 G CA 0.620 45.720 45.100 0.001 0.000 1.273 42 G HN -0.020 8.270 8.290 0.001 0.000 0.502 43 P HA 0.044 4.466 4.420 0.003 0.000 0.230 43 P C -0.479 176.824 177.300 0.004 0.000 1.158 43 P CA 0.000 63.102 63.100 0.003 0.000 0.769 43 P CB 0.183 31.885 31.700 0.003 0.000 0.807 44 S N -0.246 115.457 115.700 0.004 0.000 2.566 44 S HA -0.103 4.371 4.470 0.007 0.000 0.280 44 S C -0.555 174.049 174.600 0.006 0.000 1.343 44 S CA 0.850 59.053 58.200 0.006 0.000 1.036 44 S CB 0.478 63.681 63.200 0.006 0.000 0.866 44 S HN -0.366 7.879 8.310 0.003 0.067 0.526 45 S N 1.568 117.272 115.700 0.008 0.000 2.599 45 S HA 0.159 4.633 4.470 0.006 0.000 0.269 45 S C -0.976 173.629 174.600 0.008 0.000 1.135 45 S CA -0.284 57.920 58.200 0.007 0.000 1.027 45 S CB 1.083 64.286 63.200 0.006 0.000 1.129 45 S HN 0.090 8.405 8.310 0.009 0.000 0.458 46 G N 0.000 108.805 108.800 0.008 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 46 G CA 0.000 45.106 45.100 0.009 0.000 0.502 46 G HN 0.000 8.295 8.290 0.008 0.000 0.925