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 2elm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHLY YCSQCHYSSI TKNCLKRHVI QKHSNIL 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 3.970 3.960 0.016 0.000 0.244 1 G C 0.000 174.933 174.900 0.054 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N 1.325 117.058 115.700 0.054 0.000 3.225 2 S HA -0.096 4.423 4.470 0.083 0.000 0.378 2 S C -0.724 173.909 174.600 0.056 0.000 1.190 2 S CA 1.008 59.245 58.200 0.061 0.000 1.104 2 S CB 0.022 63.247 63.200 0.042 0.000 0.795 2 S HN 0.020 8.355 8.310 0.042 0.000 0.517 3 S N 4.718 120.460 115.700 0.070 0.000 2.672 3 S HA 0.138 4.634 4.470 0.043 0.000 0.271 3 S C 0.251 174.886 174.600 0.059 0.000 1.171 3 S CA -0.419 57.816 58.200 0.058 0.000 0.817 3 S CB 2.067 65.302 63.200 0.058 0.000 1.150 3 S HN -0.160 8.204 8.310 0.089 0.000 0.478 4 G N 0.126 108.953 108.800 0.046 0.000 3.401 4 G HA2 -0.027 3.954 3.960 0.035 0.000 0.251 4 G HA3 -0.027 3.949 3.960 0.027 0.000 0.251 4 G C -0.447 174.479 174.900 0.044 0.000 0.960 4 G CA -0.255 44.867 45.100 0.038 0.000 1.900 4 G HN 0.326 8.640 8.290 0.040 0.000 0.645 5 S N -0.175 115.569 115.700 0.073 0.000 3.749 5 S HA -0.337 4.228 4.470 0.158 0.000 0.348 5 S C -0.068 174.585 174.600 0.088 0.000 1.045 5 S CA 0.833 59.091 58.200 0.097 0.000 1.051 5 S CB -0.756 62.466 63.200 0.037 0.000 0.898 5 S HN -0.101 8.172 8.310 0.085 0.088 0.472 6 S N -0.583 115.169 115.700 0.087 0.000 2.510 6 S HA 0.112 4.613 4.470 0.052 0.000 0.230 6 S C 0.834 175.478 174.600 0.074 0.000 1.066 6 S CA 0.815 59.054 58.200 0.064 0.000 0.941 6 S CB 1.029 64.255 63.200 0.044 0.000 0.829 6 S HN -0.608 7.759 8.310 0.094 0.000 0.530 7 G N 2.815 111.669 108.800 0.089 0.000 4.477 7 G HA2 0.236 4.224 3.960 0.047 0.000 0.319 7 G HA3 0.236 4.218 3.960 0.038 0.000 0.319 7 G C -2.173 172.787 174.900 0.100 0.000 1.391 7 G CA -0.143 44.996 45.100 0.066 0.000 1.261 7 G HN -0.652 7.697 8.290 0.099 0.000 0.556 8 H N 1.016 120.116 119.070 0.050 0.000 3.129 8 H HA 0.006 4.571 4.556 0.015 0.000 0.342 8 H C -2.149 173.233 175.328 0.089 0.000 1.092 8 H CA -0.272 55.808 56.048 0.053 0.000 1.310 8 H CB 3.277 33.085 29.762 0.077 0.000 1.932 8 H HN -0.566 7.824 8.280 0.183 0.000 0.507 9 L N 4.554 125.928 121.223 0.252 0.000 2.307 9 L HA 0.103 4.546 4.340 0.172 0.000 0.284 9 L C -1.172 175.783 176.870 0.141 0.000 1.023 9 L CA -0.484 54.432 54.840 0.127 0.000 0.810 9 L CB 1.110 43.097 42.059 -0.121 0.000 1.231 9 L HN 0.176 8.474 8.230 0.115 0.000 0.423 10 Y N 2.792 123.079 120.300 -0.022 0.000 2.342 10 Y HA 0.130 4.809 4.550 0.216 0.000 0.334 10 Y C -0.407 175.456 175.900 -0.063 0.000 1.067 10 Y CA -0.697 57.433 58.100 0.050 0.000 1.128 10 Y CB 1.903 40.379 38.460 0.027 0.000 1.200 10 Y HN -0.171 8.300 8.280 0.318 0.000 0.464 11 Y N 0.059 120.414 120.300 0.092 0.000 2.320 11 Y HA -0.024 4.531 4.550 0.009 0.000 0.324 11 Y C 0.102 176.052 175.900 0.084 0.000 1.190 11 Y CA -0.593 57.538 58.100 0.052 0.000 1.215 11 Y CB 0.859 39.343 38.460 0.040 0.000 1.221 11 Y HN -0.118 8.508 8.280 0.578 0.000 0.486 12 C N 4.487 123.913 119.300 0.211 0.000 2.676 12 C HA 0.024 4.599 4.460 0.191 0.000 0.416 12 C C 1.100 176.173 174.990 0.138 0.000 1.299 12 C CA -0.352 58.781 59.018 0.192 0.000 2.048 12 C CB 0.800 28.686 27.740 0.243 0.000 2.713 12 C HN 0.148 8.379 8.230 0.185 0.110 0.624 13 S N 4.721 120.483 115.700 0.104 0.000 2.362 13 S HA -0.185 4.303 4.470 0.029 0.000 0.221 13 S C 1.349 175.907 174.600 -0.071 0.000 1.032 13 S CA 3.115 61.329 58.200 0.024 0.000 0.973 13 S CB 0.076 63.293 63.200 0.028 0.000 0.849 13 S HN 0.430 8.826 8.310 0.144 0.000 0.465 14 Q N 0.543 120.258 119.800 -0.141 0.000 1.965 14 Q HA -0.102 4.084 4.340 -0.256 0.000 0.200 14 Q C 0.178 176.035 176.000 -0.238 0.000 0.981 14 Q CA 1.224 56.833 55.803 -0.323 0.000 0.834 14 Q CB 0.721 28.885 28.738 -0.957 0.000 0.900 14 Q HN 0.298 8.519 8.270 -0.081 0.000 0.426 15 C N -3.686 115.570 119.300 -0.074 0.000 2.451 15 C HA 0.434 4.771 4.460 -0.206 0.000 0.391 15 C C 0.014 174.956 174.990 -0.079 0.000 1.286 15 C CA -2.674 56.323 59.018 -0.034 0.000 1.935 15 C CB 1.974 29.866 27.740 0.254 0.000 2.188 15 C HN -0.558 7.716 8.230 0.074 0.000 0.523 16 H N -0.722 118.473 119.070 0.207 0.000 2.713 16 H HA 0.023 4.721 4.556 0.236 0.000 0.294 16 H C -1.303 174.164 175.328 0.231 0.000 1.366 16 H CA -0.395 55.784 56.048 0.218 0.000 1.139 16 H CB -2.408 27.455 29.762 0.167 0.000 1.487 16 H HN 0.295 8.680 8.280 0.175 0.000 0.504 17 Y N 2.578 122.958 120.300 0.133 0.000 2.434 17 Y HA 0.084 4.651 4.550 0.029 0.000 0.341 17 Y C -1.982 173.845 175.900 -0.122 0.000 0.965 17 Y CA -1.735 56.365 58.100 -0.001 0.000 1.205 17 Y CB 0.450 38.874 38.460 -0.061 0.000 1.121 17 Y HN -0.723 7.659 8.280 0.326 0.093 0.507 18 S N 8.574 123.883 115.700 -0.652 0.000 2.454 18 S HA 0.659 5.005 4.470 -0.513 -0.185 0.306 18 S C -1.127 172.995 174.600 -0.797 0.000 1.100 18 S CA -1.301 56.448 58.200 -0.752 0.000 1.087 18 S CB 2.037 64.437 63.200 -1.333 0.000 1.019 18 S HN 0.126 8.104 8.310 -0.554 0.000 0.480 19 S N 4.132 119.515 115.700 -0.529 0.000 2.546 19 S HA 0.234 4.484 4.470 -0.366 0.000 0.274 19 S C -1.024 173.494 174.600 -0.138 0.000 1.121 19 S CA -0.907 57.084 58.200 -0.349 0.000 0.887 19 S CB 2.806 65.839 63.200 -0.279 0.000 1.094 19 S HN -0.148 7.942 8.310 -0.367 0.000 0.474 20 I N 3.533 124.050 120.570 -0.088 0.000 2.892 20 I HA -0.269 3.916 4.170 0.025 0.000 0.287 20 I C 0.155 176.276 176.117 0.006 0.000 1.205 20 I CA 0.821 62.114 61.300 -0.012 0.000 1.409 20 I CB 0.511 38.504 38.000 -0.011 0.000 1.367 20 I HN 0.411 8.555 8.210 -0.111 0.000 0.597 21 T N 3.451 118.022 114.554 0.028 0.000 4.125 21 T HA -0.320 4.029 4.350 -0.001 0.000 0.357 21 T C 0.326 175.003 174.700 -0.039 0.000 0.756 21 T CA 1.293 63.392 62.100 -0.001 0.000 1.980 21 T CB -2.279 66.589 68.868 -0.001 0.000 1.834 21 T HN 0.607 8.884 8.240 0.063 0.000 0.876 22 K N 0.955 121.304 120.400 -0.085 0.000 2.207 22 K HA -0.541 3.729 4.320 -0.082 0.000 0.208 22 K C 1.084 177.583 176.600 -0.169 0.000 1.046 22 K CA 3.191 59.358 56.287 -0.198 0.000 0.929 22 K CB -0.724 31.343 32.500 -0.723 0.000 0.720 22 K HN 0.267 8.499 8.250 -0.029 0.000 0.463 23 N N -0.007 118.601 118.700 -0.154 0.000 2.069 23 N HA -0.326 4.340 4.740 -0.123 0.000 0.196 23 N C 1.395 176.874 175.510 -0.051 0.000 1.024 23 N CA 2.992 55.981 53.050 -0.101 0.000 0.869 23 N CB -0.826 37.620 38.487 -0.070 0.000 1.035 23 N HN -0.021 8.234 8.380 -0.158 0.030 0.434 24 C N -2.144 117.140 119.300 -0.026 0.000 2.492 24 C HA -0.120 4.342 4.460 0.004 0.000 0.279 24 C C 1.691 176.701 174.990 0.034 0.000 1.335 24 C CA 2.386 61.408 59.018 0.006 0.000 1.734 24 C CB 0.637 28.387 27.740 0.016 0.000 2.027 24 C HN 0.047 8.165 8.230 -0.031 0.094 0.496 25 L N 2.049 123.293 121.223 0.036 0.000 2.064 25 L HA -0.444 3.978 4.340 0.137 0.000 0.216 25 L C 0.603 177.540 176.870 0.113 0.000 1.077 25 L CA 3.515 58.406 54.840 0.086 0.000 0.766 25 L CB -0.217 41.872 42.059 0.050 0.000 0.890 25 L HN -0.597 7.567 8.230 0.007 0.070 0.435 26 K N -2.719 117.714 120.400 0.054 0.000 2.127 26 K HA -0.556 3.808 4.320 0.074 0.000 0.212 26 K C 2.101 178.749 176.600 0.080 0.000 1.050 26 K CA 2.862 59.184 56.287 0.058 0.000 0.929 26 K CB -1.086 31.422 32.500 0.013 0.000 0.715 26 K HN -0.459 7.788 8.250 0.009 0.009 0.457 27 R N -1.228 119.313 120.500 0.068 0.000 2.082 27 R HA -0.417 3.939 4.340 0.027 0.000 0.234 27 R C 1.739 178.074 176.300 0.059 0.000 1.136 27 R CA 3.314 59.444 56.100 0.049 0.000 0.935 27 R CB -0.239 30.082 30.300 0.035 0.000 0.842 27 R HN 0.317 8.499 8.270 0.058 0.122 0.430 28 H N 0.052 119.115 119.070 -0.011 0.000 2.260 28 H HA -0.399 4.092 4.556 -0.109 0.000 0.288 28 H C 2.139 177.423 175.328 -0.072 0.000 1.094 28 H CA 3.464 59.475 56.048 -0.062 0.000 1.197 28 H CB -0.460 29.284 29.762 -0.030 0.000 1.346 28 H HN -0.337 8.060 8.280 0.196 0.000 0.486 29 V N -1.831 118.206 119.914 0.206 0.000 2.278 29 V HA -0.461 3.860 4.120 0.335 0.000 0.251 29 V C 2.618 178.719 176.094 0.011 0.000 1.062 29 V CA 4.103 66.524 62.300 0.201 0.000 1.038 29 V CB -1.051 30.933 31.823 0.268 0.000 0.646 29 V HN -0.593 7.847 8.190 0.417 0.000 0.447 30 I N -1.815 118.755 120.570 0.000 0.000 2.226 30 I HA -0.495 3.771 4.170 0.005 -0.093 0.245 30 I C 2.380 178.444 176.117 -0.088 0.000 1.100 30 I CA 3.360 64.646 61.300 -0.022 0.000 1.374 30 I CB -0.270 37.724 38.000 -0.008 0.000 1.057 30 I HN -0.366 7.788 8.210 0.034 0.076 0.413 31 Q N -0.569 119.140 119.800 -0.152 0.000 1.946 31 Q HA -0.257 4.005 4.340 -0.130 0.000 0.199 31 Q C 2.768 178.586 176.000 -0.302 0.000 0.979 31 Q CA 2.863 58.551 55.803 -0.192 0.000 0.834 31 Q CB -0.247 28.381 28.738 -0.184 0.000 0.899 31 Q HN 0.133 8.131 8.270 -0.139 0.188 0.431 32 K N -3.484 116.577 120.400 -0.564 0.000 2.103 32 K HA -0.239 3.777 4.320 -0.506 0.000 0.207 32 K C 1.642 177.831 176.600 -0.685 0.000 1.048 32 K CA 1.734 57.562 56.287 -0.765 0.000 0.930 32 K CB 0.318 32.011 32.500 -1.345 0.000 0.716 32 K HN 0.191 7.950 8.250 -0.665 0.092 0.444 33 H N -1.814 117.129 119.070 -0.212 0.000 2.418 33 H HA 0.238 4.741 4.556 -0.089 0.000 0.238 33 H C -1.329 173.955 175.328 -0.073 0.000 1.403 33 H CA -2.442 53.542 56.048 -0.107 0.000 1.419 33 H CB -1.289 28.433 29.762 -0.066 0.000 1.463 33 H HN -0.104 7.744 8.280 -0.524 0.117 0.515 34 S N 2.688 118.388 115.700 -0.001 0.000 2.701 34 S HA -0.016 4.526 4.470 -0.004 -0.075 0.317 34 S C 0.189 174.796 174.600 0.012 0.000 1.149 34 S CA -0.259 57.937 58.200 -0.006 0.000 1.052 34 S CB -0.648 62.533 63.200 -0.031 0.000 1.257 34 S HN -0.089 8.200 8.310 -0.035 0.000 0.532 35 N N 6.354 125.068 118.700 0.023 0.000 2.509 35 N HA 0.079 4.828 4.740 0.015 0.000 0.287 35 N C -0.837 174.678 175.510 0.008 0.000 1.121 35 N CA -0.300 52.760 53.050 0.017 0.000 0.977 35 N CB 0.967 39.466 38.487 0.019 0.000 1.167 35 N HN -0.327 8.071 8.380 0.030 0.000 0.476 36 I N -3.515 117.058 120.570 0.005 0.000 2.603 36 I HA 0.356 4.527 4.170 0.002 0.000 0.300 36 I C -0.722 175.396 176.117 0.002 0.000 1.017 36 I CA -0.471 60.830 61.300 0.002 0.000 1.098 36 I CB 1.198 39.198 38.000 0.000 0.000 1.279 36 I HN -0.049 8.164 8.210 0.005 0.000 0.437 37 L N 0.000 121.224 121.223 0.002 0.000 2.949 37 L HA 0.000 4.341 4.340 0.001 0.000 0.249 37 L CA 0.000 54.841 54.840 0.002 0.000 0.813 37 L CB 0.000 42.060 42.059 0.002 0.000 0.961 37 L HN 0.000 8.231 8.230 0.001 0.000 0.502