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 2elu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIKQ HCRFCKKKYS DVKNLIKHIR DAHDPQD 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.359 118.058 115.700 -0.001 0.000 2.269 2 S HA 0.372 4.841 4.470 -0.001 0.000 0.194 2 S C -1.382 173.218 174.600 -0.001 0.000 1.547 2 S CA 0.637 58.837 58.200 -0.001 0.000 1.186 2 S CB 0.067 63.266 63.200 -0.001 0.000 1.069 2 S HN 0.089 8.399 8.310 -0.001 0.000 0.473 3 S N 1.466 117.165 115.700 -0.001 0.000 2.583 3 S HA 0.008 4.478 4.470 -0.000 0.000 0.294 3 S C -0.628 173.971 174.600 -0.000 0.000 1.121 3 S CA 0.563 58.763 58.200 -0.000 0.000 0.910 3 S CB 0.962 64.162 63.200 0.000 0.000 1.102 3 S HN -0.163 8.147 8.310 -0.001 0.000 0.451 4 G N 2.533 111.333 108.800 -0.000 0.000 2.563 4 G HA2 0.085 4.044 3.960 -0.001 0.000 0.295 4 G HA3 0.085 4.045 3.960 0.000 0.000 0.295 4 G C -0.316 174.584 174.900 0.001 0.000 0.874 4 G CA 0.049 45.149 45.100 0.000 0.000 1.642 4 G HN 0.264 8.555 8.290 0.000 0.000 0.483 5 S N 5.598 121.298 115.700 0.000 0.000 2.457 5 S HA -0.106 4.365 4.470 0.001 0.000 0.294 5 S C 0.460 175.061 174.600 0.002 0.000 1.201 5 S CA 0.015 58.215 58.200 0.001 0.000 1.112 5 S CB 0.124 63.324 63.200 0.000 0.000 1.018 5 S HN -0.105 8.205 8.310 -0.001 0.000 0.511 6 S N 6.155 121.857 115.700 0.003 0.000 2.536 6 S HA -0.185 4.289 4.470 0.005 0.000 0.290 6 S C 0.328 174.931 174.600 0.006 0.000 1.302 6 S CA 1.015 59.218 58.200 0.005 0.000 1.037 6 S CB 0.350 63.553 63.200 0.006 0.000 0.804 6 S HN 0.198 8.510 8.310 0.003 0.000 0.506 7 G N 1.563 110.367 108.800 0.008 0.000 2.902 7 G HA2 0.038 4.004 3.960 0.010 0.000 0.293 7 G HA3 0.038 4.002 3.960 0.006 0.000 0.293 7 G C -1.537 173.371 174.900 0.014 0.000 3.296 7 G CA -0.432 44.673 45.100 0.009 0.000 0.614 7 G HN -0.109 8.187 8.290 0.009 0.000 0.354 8 I N -0.139 120.443 120.570 0.020 0.000 2.634 8 I HA 0.230 4.416 4.170 0.027 0.000 0.284 8 I C -0.391 175.748 176.117 0.037 0.000 1.124 8 I CA -0.500 60.817 61.300 0.028 0.000 1.417 8 I CB 0.822 38.840 38.000 0.031 0.000 1.396 8 I HN -0.122 8.099 8.210 0.019 0.000 0.571 9 K N 5.228 125.658 120.400 0.051 0.000 2.604 9 K HA 0.221 4.577 4.320 0.058 0.000 0.247 9 K C -1.166 175.519 176.600 0.141 0.000 0.956 9 K CA -0.845 55.484 56.287 0.070 0.000 0.896 9 K CB 0.437 32.959 32.500 0.036 0.000 1.131 9 K HN -0.072 8.208 8.250 0.051 0.000 0.440 10 Q N 4.565 124.454 119.800 0.148 0.000 2.333 10 Q HA 0.309 4.743 4.340 0.157 0.000 0.268 10 Q C -1.386 174.750 176.000 0.228 0.000 1.007 10 Q CA -0.466 55.435 55.803 0.164 0.000 0.810 10 Q CB 2.410 31.213 28.738 0.108 0.000 1.264 10 Q HN 0.402 8.742 8.270 0.117 0.000 0.452 11 H N -1.520 117.567 119.070 0.028 0.000 2.689 11 H HA 0.576 5.308 4.556 0.061 -0.138 0.346 11 H C -0.473 174.861 175.328 0.009 0.000 1.037 11 H CA -2.378 53.686 56.048 0.027 0.000 1.234 11 H CB 1.260 31.013 29.762 -0.015 0.000 1.572 11 H HN 0.299 8.549 8.280 -0.050 0.000 0.524 12 C N 7.418 126.780 119.300 0.104 0.000 3.031 12 C HA -0.088 4.318 4.460 -0.089 0.000 0.489 12 C C 0.924 175.854 174.990 -0.100 0.000 1.020 12 C CA -0.429 58.627 59.018 0.063 0.000 1.104 12 C CB -2.475 25.534 27.740 0.449 0.000 1.470 12 C HN 0.828 9.086 8.230 0.223 0.105 0.583 13 R N 5.075 125.347 120.500 -0.380 0.000 2.196 13 R HA -0.416 3.884 4.340 -0.066 0.000 0.259 13 R C -0.108 176.076 176.300 -0.194 0.000 1.154 13 R CA 2.965 58.888 56.100 -0.294 0.000 0.976 13 R CB -0.390 29.641 30.300 -0.448 0.000 0.888 13 R HN 0.141 8.030 8.270 -0.558 0.046 0.453 14 F N -4.283 115.611 119.950 -0.093 0.000 2.043 14 F HA -0.225 4.201 4.527 -0.169 0.000 0.297 14 F C 1.267 177.060 175.800 -0.012 0.000 1.118 14 F CA 1.728 59.608 58.000 -0.200 0.000 1.202 14 F CB -0.686 37.861 39.000 -0.755 0.000 0.965 14 F HN -0.677 6.950 8.300 -1.095 0.016 0.482 15 C N -7.274 112.225 119.300 0.332 0.000 2.974 15 C HA 0.124 4.745 4.460 0.268 0.000 0.282 15 C C -0.786 174.323 174.990 0.197 0.000 1.292 15 C CA -1.782 57.430 59.018 0.323 0.000 1.710 15 C CB 0.959 28.986 27.740 0.478 0.000 2.036 15 C HN -0.155 8.307 8.230 0.387 0.000 0.629 16 K N -1.014 119.473 120.400 0.144 0.000 3.148 16 K HA -0.468 3.921 4.320 0.107 -0.005 0.267 16 K C -1.370 175.283 176.600 0.088 0.000 0.996 16 K CA 1.046 57.395 56.287 0.104 0.000 0.737 16 K CB -2.994 29.552 32.500 0.076 0.000 1.308 16 K HN 0.546 8.594 8.250 0.125 0.277 0.470 17 K N -1.861 118.605 120.400 0.109 0.000 2.210 17 K HA 0.119 4.411 4.320 -0.046 0.000 0.236 17 K C -1.028 175.556 176.600 -0.027 0.000 1.016 17 K CA -1.040 55.244 56.287 -0.004 0.000 0.913 17 K CB 2.535 35.006 32.500 -0.048 0.000 1.141 17 K HN -0.764 7.585 8.250 0.171 0.004 0.462 18 K N -0.798 119.462 120.400 -0.234 0.000 2.443 18 K HA 0.441 4.915 4.320 0.025 -0.139 0.252 18 K C -0.830 175.528 176.600 -0.403 0.000 0.933 18 K CA -0.782 55.409 56.287 -0.160 0.000 0.792 18 K CB 2.156 34.595 32.500 -0.102 0.000 1.185 18 K HN -0.009 8.011 8.250 -0.383 0.000 0.425 19 Y N 4.075 124.374 120.300 -0.001 0.000 2.329 19 Y HA 0.147 4.683 4.550 -0.023 0.000 0.328 19 Y C 0.264 176.168 175.900 0.007 0.000 0.992 19 Y CA -0.738 57.356 58.100 -0.009 0.000 1.151 19 Y CB 1.779 40.233 38.460 -0.010 0.000 1.150 19 Y HN -0.202 8.180 8.280 0.170 0.000 0.450 20 S N 3.772 119.542 115.700 0.117 0.000 2.365 20 S HA -0.295 4.209 4.470 0.057 0.000 0.221 20 S C -0.239 174.415 174.600 0.090 0.000 1.037 20 S CA 1.764 60.011 58.200 0.077 0.000 1.060 20 S CB 0.097 63.327 63.200 0.049 0.000 0.974 20 S HN 0.189 8.547 8.310 0.080 0.000 0.427 21 D N 2.429 122.889 120.400 0.100 0.000 2.316 21 D HA 0.124 4.799 4.640 0.058 0.000 0.245 21 D C 0.407 176.751 176.300 0.075 0.000 1.171 21 D CA -0.241 53.803 54.000 0.073 0.000 0.856 21 D CB 0.819 41.654 40.800 0.057 0.000 1.090 21 D HN -0.135 8.305 8.370 0.115 0.000 0.476 22 V N 6.999 126.947 119.914 0.057 0.000 2.278 22 V HA -0.535 3.618 4.120 0.055 0.000 0.251 22 V C 0.905 177.004 176.094 0.008 0.000 1.062 22 V CA 4.155 66.479 62.300 0.039 0.000 1.038 22 V CB 0.415 32.257 31.823 0.031 0.000 0.646 22 V HN 0.557 8.779 8.190 0.052 0.000 0.447 23 K N -2.651 117.755 120.400 0.010 0.000 2.163 23 K HA -0.385 3.934 4.320 -0.003 0.000 0.210 23 K C 2.641 179.226 176.600 -0.024 0.000 1.048 23 K CA 3.327 59.613 56.287 -0.002 0.000 0.928 23 K CB -0.903 31.601 32.500 0.007 0.000 0.716 23 K HN 0.314 8.575 8.250 0.020 0.001 0.459 24 N N -1.224 117.457 118.700 -0.031 0.000 2.216 24 N HA -0.252 4.453 4.740 -0.058 0.000 0.183 24 N C 1.700 177.042 175.510 -0.279 0.000 1.017 24 N CA 3.255 56.252 53.050 -0.089 0.000 0.861 24 N CB -0.122 38.365 38.487 -0.000 0.000 0.986 24 N HN -0.183 8.068 8.380 0.003 0.131 0.428 25 L N 1.375 122.422 121.223 -0.293 0.000 2.012 25 L HA -0.308 3.493 4.340 -0.898 0.000 0.210 25 L C 1.142 177.939 176.870 -0.121 0.000 1.073 25 L CA 3.382 58.009 54.840 -0.354 0.000 0.748 25 L CB -0.422 41.590 42.059 -0.078 0.000 0.891 25 L HN -0.082 7.960 8.230 -0.133 0.108 0.431 26 I N -1.476 119.062 120.570 -0.054 0.000 2.163 26 I HA -0.672 3.512 4.170 0.023 0.000 0.243 26 I C 1.787 177.886 176.117 -0.030 0.000 1.085 26 I CA 4.777 66.070 61.300 -0.012 0.000 1.347 26 I CB -0.562 37.434 38.000 -0.007 0.000 1.044 26 I HN -0.366 7.812 8.210 -0.054 0.000 0.408 27 K N -1.421 118.951 120.400 -0.047 0.000 2.147 27 K HA -0.405 3.892 4.320 -0.037 0.000 0.205 27 K C 2.689 179.259 176.600 -0.050 0.000 1.049 27 K CA 3.349 59.610 56.287 -0.042 0.000 0.936 27 K CB -0.187 32.294 32.500 -0.032 0.000 0.722 27 K HN -0.719 7.498 8.250 -0.055 0.000 0.446 28 H N 0.052 119.012 119.070 -0.184 0.000 2.357 28 H HA -0.190 4.290 4.556 -0.128 0.000 0.301 28 H C 2.112 177.383 175.328 -0.096 0.000 1.082 28 H CA 3.371 59.307 56.048 -0.186 0.000 1.342 28 H CB -0.115 29.384 29.762 -0.439 0.000 1.389 28 H HN -0.060 8.064 8.280 -0.077 0.110 0.511 29 I N 0.420 120.844 120.570 -0.243 0.000 2.110 29 I HA -0.427 3.613 4.170 -0.216 0.000 0.236 29 I C 2.318 178.338 176.117 -0.162 0.000 1.068 29 I CA 3.987 65.204 61.300 -0.138 0.000 1.333 29 I CB 0.125 38.207 38.000 0.136 0.000 1.054 29 I HN -0.028 8.070 8.210 -0.053 0.080 0.402 30 R N -1.181 119.263 120.500 -0.094 0.000 2.261 30 R HA -0.354 3.939 4.340 -0.079 0.000 0.236 30 R C 0.752 176.989 176.300 -0.105 0.000 1.141 30 R CA 3.151 59.201 56.100 -0.083 0.000 1.001 30 R CB -0.718 29.551 30.300 -0.052 0.000 0.866 30 R HN -0.081 8.153 8.270 -0.059 0.000 0.468 31 D N -1.504 118.809 120.400 -0.145 0.000 2.269 31 D HA -0.009 4.575 4.640 -0.094 0.000 0.220 31 D C 0.471 176.659 176.300 -0.186 0.000 0.962 31 D CA 1.745 55.666 54.000 -0.132 0.000 0.884 31 D CB 0.982 41.724 40.800 -0.096 0.000 1.023 31 D HN -0.526 7.550 8.370 -0.177 0.188 0.484 32 A N -0.808 121.807 122.820 -0.341 0.000 1.922 32 A HA -0.063 4.101 4.320 -0.261 0.000 0.216 32 A C 1.489 178.839 177.584 -0.390 0.000 1.370 32 A CA 1.638 53.421 52.037 -0.423 0.000 0.627 32 A CB -0.004 18.574 19.000 -0.704 0.000 1.060 32 A HN 0.231 7.933 8.150 -0.440 0.184 0.487 33 H N -2.171 116.745 119.070 -0.256 0.000 2.253 33 H HA -0.133 4.299 4.556 -0.208 0.000 0.299 33 H C 0.146 175.336 175.328 -0.230 0.000 1.064 33 H CA 1.507 57.398 56.048 -0.263 0.000 1.264 33 H CB 0.353 29.859 29.762 -0.426 0.000 1.371 33 H HN -0.103 7.605 8.280 -0.953 0.000 0.493 34 D N -1.279 119.065 120.400 -0.094 0.000 2.718 34 D HA -0.106 4.479 4.640 -0.091 0.000 0.242 34 D C -0.727 175.508 176.300 -0.108 0.000 1.123 34 D CA 0.120 54.061 54.000 -0.099 0.000 0.690 34 D CB -0.693 40.054 40.800 -0.088 0.000 1.059 34 D HN -0.179 8.037 8.370 -0.080 0.106 0.429 35 P HA -0.107 4.227 4.420 -0.144 0.000 0.215 35 P C 0.204 177.447 177.300 -0.095 0.000 1.157 35 P CA 1.175 64.178 63.100 -0.161 0.000 0.859 35 P CB 0.104 31.640 31.700 -0.273 0.000 0.786 36 Q N -0.991 118.764 119.800 -0.077 0.000 2.197 36 Q HA -0.233 4.085 4.340 -0.036 0.000 0.211 36 Q C 0.836 176.812 176.000 -0.040 0.000 0.993 36 Q CA 1.279 57.056 55.803 -0.044 0.000 0.883 36 Q CB -0.382 28.338 28.738 -0.031 0.000 0.916 36 Q HN 0.229 8.446 8.270 -0.088 0.000 0.418 37 D N 0.000 120.372 120.400 -0.046 0.000 6.856 37 D HA 0.000 4.621 4.640 -0.031 0.000 0.175 37 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 37 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 37 D HN 0.000 8.445 8.370 -0.056 -0.109 0.683