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 1l3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMDESGLPQ LTSYDCEVNA PIQGSRNLLQ GEELLRALDQ VN 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 4.401 120.102 115.700 0.001 0.000 2.898 2 S HA -0.063 4.408 4.470 0.001 0.000 0.324 2 S C 0.028 174.630 174.600 0.002 0.000 1.171 2 S CA 0.553 58.754 58.200 0.001 0.000 1.288 2 S CB -0.096 63.105 63.200 0.001 0.000 1.490 2 S HN 0.241 8.551 8.310 0.000 0.000 0.570 3 M N 4.983 124.584 119.600 0.002 0.000 3.231 3 M HA 0.168 4.650 4.480 0.003 0.000 0.231 3 M C -0.692 175.610 176.300 0.003 0.000 1.136 3 M CA -0.469 54.832 55.300 0.002 0.000 0.990 3 M CB 0.077 32.678 32.600 0.002 0.000 1.291 3 M HN 0.142 8.433 8.290 0.002 0.000 0.565 4 D N 3.070 123.472 120.400 0.003 0.000 2.525 4 D HA -0.124 4.518 4.640 0.003 0.000 0.235 4 D C -0.499 175.803 176.300 0.004 0.000 1.137 4 D CA 1.643 55.645 54.000 0.003 0.000 0.868 4 D CB 0.932 41.734 40.800 0.004 0.000 1.180 4 D HN -0.024 8.291 8.370 0.003 0.057 0.465 5 E N 1.648 121.850 120.200 0.003 0.000 2.248 5 E HA 0.217 4.569 4.350 0.003 0.000 0.272 5 E C -1.062 175.540 176.600 0.003 0.000 1.008 5 E CA -0.493 55.909 56.400 0.003 0.000 0.856 5 E CB 1.076 30.777 29.700 0.003 0.000 1.120 5 E HN 0.133 8.494 8.360 0.003 0.000 0.397 6 S N 2.653 118.355 115.700 0.003 0.000 2.560 6 S HA 0.205 4.676 4.470 0.003 0.000 0.283 6 S C -0.412 174.190 174.600 0.003 0.000 1.141 6 S CA -0.481 57.721 58.200 0.003 0.000 0.902 6 S CB 1.563 64.765 63.200 0.004 0.000 1.104 6 S HN 0.220 8.532 8.310 0.003 0.000 0.454 7 G N 1.328 110.130 108.800 0.003 0.000 2.490 7 G HA2 0.121 4.083 3.960 0.002 0.000 0.211 7 G HA3 0.121 4.082 3.960 0.002 0.000 0.211 7 G C -0.689 174.213 174.900 0.002 0.000 1.159 7 G CA -0.080 45.022 45.100 0.002 0.000 0.819 7 G HN 0.294 8.585 8.290 0.003 0.000 0.539 8 L N 1.550 122.774 121.223 0.002 0.000 2.513 8 L HA 0.166 4.507 4.340 0.002 0.000 0.272 8 L C -1.625 175.247 176.870 0.003 0.000 1.187 8 L CA -1.327 53.514 54.840 0.002 0.000 0.895 8 L CB 0.949 43.009 42.059 0.002 0.000 1.147 8 L HN -0.393 7.838 8.230 0.002 0.000 0.483 9 P HA -0.042 4.380 4.420 0.004 0.000 0.254 9 P C -1.569 175.734 177.300 0.004 0.000 1.186 9 P CA 0.310 63.412 63.100 0.003 0.000 0.868 9 P CB -0.070 31.631 31.700 0.002 0.000 0.856 10 Q N 4.545 124.348 119.800 0.005 0.000 2.221 10 Q HA 0.087 4.431 4.340 0.005 0.000 0.242 10 Q C -0.986 175.020 176.000 0.009 0.000 0.940 10 Q CA -0.462 55.345 55.803 0.007 0.000 0.896 10 Q CB 1.236 29.979 28.738 0.008 0.000 1.226 10 Q HN -0.032 8.242 8.270 0.006 0.000 0.463 11 L N 0.199 121.428 121.223 0.010 0.000 2.354 11 L HA 0.317 4.666 4.340 0.015 0.000 0.264 11 L C -0.104 176.780 176.870 0.023 0.000 1.008 11 L CA -1.454 53.394 54.840 0.013 0.000 0.819 11 L CB 2.129 44.191 42.059 0.005 0.000 1.339 11 L HN 0.022 8.258 8.230 0.009 0.000 0.420 12 T N 1.389 115.965 114.554 0.037 0.000 2.909 12 T HA 0.274 4.651 4.350 0.045 0.000 0.289 12 T C 0.950 175.691 174.700 0.068 0.000 1.005 12 T CA -0.716 61.419 62.100 0.057 0.000 1.084 12 T CB 1.683 70.602 68.868 0.085 0.000 0.975 12 T HN 0.032 8.294 8.240 0.037 0.000 0.509 13 S N 4.723 120.466 115.700 0.072 0.000 2.441 13 S HA -0.365 4.134 4.470 0.048 0.000 0.242 13 S C 1.575 176.248 174.600 0.122 0.000 1.018 13 S CA 3.083 61.328 58.200 0.075 0.000 0.988 13 S CB -0.380 62.860 63.200 0.068 0.000 0.778 13 S HN 0.664 9.011 8.310 0.062 0.000 0.498 14 Y N 1.639 121.939 120.300 -0.000 0.000 2.262 14 Y HA -0.128 4.422 4.550 -0.000 0.000 0.295 14 Y C 1.225 177.125 175.900 -0.000 0.000 1.121 14 Y CA 2.036 60.136 58.100 -0.000 0.000 1.144 14 Y CB -0.027 38.434 38.460 -0.000 0.000 1.043 14 Y HN -0.303 8.059 8.280 0.222 0.051 0.528 15 D N -0.357 120.035 120.400 -0.013 0.000 2.228 15 D HA -0.304 4.229 4.640 -0.179 0.000 0.203 15 D C 2.199 178.431 176.300 -0.112 0.000 0.988 15 D CA 3.160 57.102 54.000 -0.095 0.000 0.864 15 D CB -0.668 40.125 40.800 -0.011 0.000 0.928 15 D HN -0.363 8.003 8.370 0.113 0.072 0.469 16 C N -1.641 117.617 119.300 -0.070 0.000 2.538 16 C HA -0.095 4.331 4.460 -0.056 0.000 0.281 16 C C 1.028 175.972 174.990 -0.078 0.000 1.320 16 C CA 2.722 61.706 59.018 -0.057 0.000 1.714 16 C CB 0.853 28.581 27.740 -0.020 0.000 2.095 16 C HN -0.372 7.799 8.230 -0.032 0.040 0.497 17 E N 0.231 120.384 120.200 -0.077 0.000 2.085 17 E HA -0.307 4.019 4.350 -0.039 0.000 0.194 17 E C 1.066 177.580 176.600 -0.143 0.000 0.994 17 E CA 2.665 59.023 56.400 -0.070 0.000 0.801 17 E CB 0.195 29.896 29.700 0.001 0.000 0.743 17 E HN -0.754 7.576 8.360 -0.050 0.000 0.453 18 V N -3.070 116.658 119.914 -0.310 0.000 2.307 18 V HA -0.359 3.597 4.120 -0.273 0.000 0.245 18 V C 1.656 177.637 176.094 -0.189 0.000 1.045 18 V CA 2.866 64.958 62.300 -0.347 0.000 1.024 18 V CB -0.093 31.347 31.823 -0.638 0.000 0.651 18 V HN 0.157 7.993 8.190 -0.403 0.111 0.449 19 N N -1.399 117.205 118.700 -0.161 0.000 2.331 19 N HA -0.145 4.541 4.740 -0.090 0.000 0.180 19 N C -0.681 174.788 175.510 -0.069 0.000 1.019 19 N CA 1.698 54.689 53.050 -0.098 0.000 0.881 19 N CB 1.658 40.096 38.487 -0.080 0.000 0.972 19 N HN -0.775 7.492 8.380 -0.188 0.000 0.435 20 A N -1.428 121.352 122.820 -0.067 0.000 2.686 20 A HA 0.400 4.697 4.320 -0.039 0.000 0.299 20 A C -2.966 174.595 177.584 -0.037 0.000 1.151 20 A CA -1.380 50.630 52.037 -0.044 0.000 0.851 20 A CB 1.016 19.996 19.000 -0.033 0.000 1.448 20 A HN 0.218 8.105 8.150 -0.084 0.212 0.404 21 P HA 0.383 4.793 4.420 -0.017 0.000 0.280 21 P C -0.571 176.723 177.300 -0.010 0.000 1.272 21 P CA -0.792 62.296 63.100 -0.019 0.000 0.819 21 P CB 1.038 32.728 31.700 -0.016 0.000 1.122 22 I N -2.545 118.023 120.570 -0.002 0.000 3.603 22 I HA 0.010 4.179 4.170 -0.003 0.000 0.297 22 I C -0.439 175.679 176.117 0.002 0.000 1.269 22 I CA 0.067 61.367 61.300 -0.000 0.000 1.361 22 I CB 0.276 38.278 38.000 0.003 0.000 1.063 22 I HN -0.103 8.108 8.210 0.002 0.000 0.448 23 Q N -2.114 117.688 119.800 0.003 0.000 2.451 23 Q HA -0.198 4.145 4.340 0.006 0.000 0.284 23 Q C -0.535 175.469 176.000 0.007 0.000 1.326 23 Q CA -0.300 55.506 55.803 0.005 0.000 0.762 23 Q CB -0.007 28.733 28.738 0.002 0.000 1.160 23 Q HN 0.024 8.249 8.270 0.004 0.048 0.419 24 G N -0.396 108.411 108.800 0.011 0.000 2.901 24 G HA2 -0.242 3.727 3.960 0.014 0.000 0.654 24 G HA3 -0.242 3.725 3.960 0.011 0.000 0.654 24 G C -1.946 172.959 174.900 0.008 0.000 1.550 24 G CA -0.424 44.683 45.100 0.011 0.000 0.978 24 G HN -0.254 8.044 8.290 0.012 0.000 0.566 25 S N -0.808 114.897 115.700 0.008 0.000 3.471 25 S HA -0.318 4.156 4.470 0.007 0.000 0.577 25 S C -0.405 174.199 174.600 0.006 0.000 0.626 25 S CA 0.181 58.386 58.200 0.007 0.000 1.399 25 S CB 0.197 63.401 63.200 0.005 0.000 0.984 25 S HN 0.064 8.380 8.310 0.010 0.000 0.905 26 R N 3.083 123.587 120.500 0.007 0.000 2.598 26 R HA -0.213 4.131 4.340 0.008 0.000 0.266 26 R C -0.324 175.979 176.300 0.005 0.000 0.977 26 R CA 0.540 56.644 56.100 0.007 0.000 1.097 26 R CB 0.141 30.445 30.300 0.006 0.000 0.911 26 R HN 0.052 8.327 8.270 0.007 0.000 0.419 27 N N 0.814 119.516 118.700 0.004 0.000 2.354 27 N HA -0.164 4.577 4.740 0.003 0.000 0.246 27 N C 0.263 175.774 175.510 0.003 0.000 1.285 27 N CA 0.274 53.326 53.050 0.003 0.000 0.925 27 N CB 1.033 39.522 38.487 0.002 0.000 1.174 27 N HN -0.017 8.366 8.380 0.005 0.000 0.478 28 L N -0.396 120.828 121.223 0.002 0.000 2.049 28 L HA -0.127 4.214 4.340 0.002 0.000 0.203 28 L C -0.434 176.437 176.870 0.002 0.000 1.074 28 L CA 1.233 56.075 54.840 0.002 0.000 0.749 28 L CB 0.182 42.241 42.059 0.001 0.000 0.907 28 L HN 0.123 8.354 8.230 0.002 0.000 0.439 29 L N -5.104 116.120 121.223 0.001 0.000 2.380 29 L HA -0.070 4.271 4.340 0.001 0.000 0.273 29 L C -0.720 176.151 176.870 0.002 0.000 1.138 29 L CA 0.329 55.170 54.840 0.001 0.000 0.832 29 L CB 0.103 42.162 42.059 0.001 0.000 1.124 29 L HN -0.747 7.578 8.230 0.001 -0.094 0.454 30 Q N 2.679 122.480 119.800 0.002 0.000 2.035 30 Q HA -0.070 4.271 4.340 0.002 0.000 0.158 30 Q C 0.155 176.156 176.000 0.002 0.000 0.557 30 Q CA 0.054 55.858 55.803 0.002 0.000 0.817 30 Q CB 2.253 30.993 28.738 0.003 0.000 1.066 30 Q HN 0.057 8.328 8.270 0.002 0.000 0.353 31 G N 0.638 109.439 108.800 0.002 0.000 2.568 31 G HA2 -0.007 3.954 3.960 0.002 0.000 0.212 31 G HA3 -0.007 3.954 3.960 0.002 0.000 0.212 31 G C 0.380 175.281 174.900 0.001 0.000 1.821 31 G CA 0.351 45.452 45.100 0.002 0.000 0.904 31 G HN 0.098 8.389 8.290 0.002 0.000 0.566 32 E N -0.038 120.162 120.200 0.001 0.000 2.208 32 E HA -0.255 4.095 4.350 0.001 0.000 0.193 32 E C 2.237 178.838 176.600 0.001 0.000 0.988 32 E CA 2.619 59.019 56.400 0.001 0.000 0.828 32 E CB -0.537 29.163 29.700 0.001 0.000 0.763 32 E HN 0.444 8.805 8.360 0.001 0.000 0.478 33 E N -0.157 120.043 120.200 0.001 0.000 2.204 33 E HA -0.220 4.130 4.350 0.001 0.000 0.194 33 E C 1.831 178.432 176.600 0.001 0.000 0.989 33 E CA 2.156 58.557 56.400 0.001 0.000 0.824 33 E CB -0.621 29.080 29.700 0.001 0.000 0.756 33 E HN 0.189 8.519 8.360 0.001 0.030 0.477 34 L N -1.476 119.747 121.223 0.001 0.000 2.083 34 L HA -0.297 4.043 4.340 0.000 0.000 0.209 34 L C 1.819 178.689 176.870 0.000 0.000 1.083 34 L CA 2.932 57.772 54.840 0.001 0.000 0.752 34 L CB -0.125 41.935 42.059 0.001 0.000 0.899 34 L HN -0.730 7.357 8.230 0.001 0.144 0.433 35 L N -2.856 118.367 121.223 0.000 0.000 2.131 35 L HA -0.277 4.063 4.340 -0.000 0.000 0.206 35 L C 2.414 179.284 176.870 0.000 0.000 1.087 35 L CA 2.543 57.383 54.840 0.000 0.000 0.767 35 L CB -0.653 41.407 42.059 0.000 0.000 0.917 35 L HN -0.938 7.179 8.230 0.000 0.113 0.441 36 R N -2.011 118.489 120.500 0.000 0.000 2.115 36 R HA -0.232 4.108 4.340 -0.000 0.000 0.226 36 R C 1.448 177.748 176.300 -0.000 0.000 1.100 36 R CA 1.916 58.016 56.100 0.000 0.000 0.980 36 R CB -0.332 29.968 30.300 0.000 0.000 0.875 36 R HN -0.540 7.657 8.270 0.000 0.072 0.445 37 A N -1.200 121.620 122.820 -0.000 0.000 1.861 37 A HA -0.140 4.180 4.320 -0.000 0.000 0.212 37 A C 1.424 179.008 177.584 -0.001 0.000 1.199 37 A CA 2.215 54.252 52.037 -0.000 0.000 0.613 37 A CB 0.325 19.325 19.000 -0.000 0.000 0.846 37 A HN 0.348 8.367 8.150 0.000 0.131 0.446 38 L N -3.346 117.876 121.223 -0.001 0.000 2.197 38 L HA -0.318 4.021 4.340 -0.001 0.000 0.215 38 L C 1.588 178.457 176.870 -0.001 0.000 1.095 38 L CA 2.360 57.200 54.840 -0.001 0.000 0.764 38 L CB -0.358 41.700 42.059 -0.001 0.000 0.897 38 L HN 0.019 8.123 8.230 -0.000 0.126 0.436 39 D N -1.761 118.639 120.400 -0.001 0.000 2.881 39 D HA 0.090 4.730 4.640 -0.001 0.000 0.240 39 D C -1.019 175.281 176.300 -0.001 0.000 1.249 39 D CA 0.161 54.161 54.000 -0.001 0.000 0.839 39 D CB -1.022 39.777 40.800 -0.001 0.000 1.042 39 D HN -0.661 7.663 8.370 -0.001 0.045 0.475 40 Q N -0.785 119.015 119.800 -0.001 0.000 2.318 40 Q HA 0.167 4.506 4.340 -0.001 0.000 0.371 40 Q C -0.685 175.314 176.000 -0.001 0.000 0.896 40 Q CA -0.716 55.086 55.803 -0.001 0.000 1.134 40 Q CB 0.426 29.163 28.738 -0.001 0.000 1.329 40 Q HN -0.804 7.363 8.270 -0.001 0.102 0.413 41 V N 1.521 121.435 119.914 -0.001 0.000 2.452 41 V HA -0.194 3.925 4.120 -0.002 0.000 0.286 41 V C 0.583 176.676 176.094 -0.001 0.000 0.995 41 V CA 1.212 63.511 62.300 -0.001 0.000 1.116 41 V CB -0.808 31.014 31.823 -0.001 0.000 0.954 41 V HN -0.027 8.104 8.190 -0.001 0.058 0.473 42 N N 0.000 118.699 118.700 -0.001 0.000 1.763 42 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 42 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 42 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 42 N HN 0.000 8.379 8.380 -0.002 0.000 0.667