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 1q2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAcYSSDcRV KcVAMGFSSG KcINSKcKcY K 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 A HA 0.000 4.336 4.320 0.026 0.000 0.244 1 A C 0.000 177.611 177.584 0.044 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 A N 3.263 126.127 122.820 0.073 0.000 2.309 2 A HA 0.211 4.581 4.320 0.084 0.000 0.290 2 A C -0.512 177.175 177.584 0.171 0.000 1.206 2 A CA -0.574 51.538 52.037 0.125 0.000 0.850 2 A CB 0.643 19.764 19.000 0.201 0.000 1.118 2 A HN 0.108 8.297 8.150 0.064 0.000 0.523 3 c N 5.475 124.138 118.600 0.104 0.000 2.482 3 c HA -0.033 4.600 4.570 0.106 0.000 0.378 3 c C -1.293 172.848 174.090 0.085 0.000 1.284 3 c CA 0.102 56.482 56.329 0.086 0.000 1.826 3 c CB -1.711 40.810 42.510 0.019 0.000 2.473 3 c HN 0.470 8.733 8.230 0.055 0.000 0.562 4 Y N 7.134 127.418 120.300 -0.027 0.000 2.364 4 Y HA 0.110 4.646 4.550 -0.025 0.000 0.340 4 Y C 0.338 176.211 175.900 -0.046 0.000 0.975 4 Y CA -1.164 56.917 58.100 -0.030 0.000 1.089 4 Y CB 3.691 42.134 38.460 -0.028 0.000 1.192 4 Y HN 0.340 8.761 8.280 0.236 0.000 0.454 5 S N 5.424 121.126 115.700 0.003 0.000 2.423 5 S HA -0.307 4.032 4.470 -0.054 0.099 0.231 5 S C 1.548 176.133 174.600 -0.025 0.000 1.014 5 S CA 3.393 61.571 58.200 -0.037 0.000 0.965 5 S CB -0.641 62.520 63.200 -0.064 0.000 0.785 5 S HN 0.602 8.852 8.310 -0.100 0.000 0.495 6 S N 2.166 117.905 115.700 0.064 0.000 2.371 6 S HA -0.173 4.294 4.470 -0.006 0.000 0.224 6 S C 1.749 176.364 174.600 0.024 0.000 1.029 6 S CA 3.797 62.025 58.200 0.047 0.000 0.978 6 S CB -0.353 62.909 63.200 0.104 0.000 0.833 6 S HN 0.255 8.625 8.310 0.147 0.028 0.466 7 D N 2.383 122.819 120.400 0.060 0.000 2.103 7 D HA -0.093 4.542 4.640 -0.008 0.000 0.199 7 D C 2.044 178.338 176.300 -0.009 0.000 0.978 7 D CA 2.930 56.939 54.000 0.015 0.000 0.829 7 D CB 0.115 40.927 40.800 0.019 0.000 0.981 7 D HN -0.066 8.394 8.370 0.150 0.000 0.464 8 c N 0.375 118.968 118.600 -0.012 0.000 2.393 8 c HA -0.373 4.167 4.570 -0.050 0.000 0.276 8 c C 1.790 175.820 174.090 -0.101 0.000 1.215 8 c CA 2.585 58.878 56.329 -0.060 0.000 1.743 8 c CB -1.600 40.864 42.510 -0.076 0.000 2.044 8 c HN 0.179 8.423 8.230 0.024 0.000 0.464 9 R N -0.061 120.362 120.500 -0.128 0.000 2.083 9 R HA -0.404 3.794 4.340 -0.216 0.013 0.237 9 R C 2.108 178.368 176.300 -0.067 0.000 1.137 9 R CA 3.810 59.817 56.100 -0.154 0.000 0.951 9 R CB -0.432 29.762 30.300 -0.176 0.000 0.851 9 R HN -0.289 7.805 8.270 -0.115 0.107 0.434 10 V N -0.232 119.658 119.914 -0.040 0.000 2.332 10 V HA -0.522 3.595 4.120 -0.005 0.000 0.248 10 V C 2.046 178.143 176.094 0.005 0.000 1.055 10 V CA 4.268 66.561 62.300 -0.012 0.000 1.038 10 V CB -0.449 31.367 31.823 -0.012 0.000 0.651 10 V HN -0.388 7.705 8.190 -0.042 0.072 0.450 11 K N -0.308 120.088 120.400 -0.006 0.000 2.211 11 K HA -0.280 4.055 4.320 0.024 0.000 0.203 11 K C 2.758 179.388 176.600 0.050 0.000 1.050 11 K CA 3.368 59.661 56.287 0.011 0.000 0.945 11 K CB -0.401 32.092 32.500 -0.012 0.000 0.732 11 K HN -0.144 8.001 8.250 -0.024 0.091 0.451 12 c N -0.628 117.985 118.600 0.022 0.000 2.505 12 c HA -0.133 4.551 4.570 0.191 0.000 0.279 12 c C 2.206 176.481 174.090 0.309 0.000 1.316 12 c CA 3.099 59.501 56.329 0.122 0.000 1.720 12 c CB -1.402 41.035 42.510 -0.121 0.000 2.050 12 c HN -0.218 7.848 8.230 -0.029 0.147 0.493 13 V N 0.666 120.665 119.914 0.141 0.000 2.407 13 V HA -0.379 4.021 4.120 0.133 -0.200 0.248 13 V C 2.730 178.880 176.094 0.093 0.000 1.055 13 V CA 3.941 66.307 62.300 0.110 0.000 1.049 13 V CB -0.185 31.669 31.823 0.051 0.000 0.662 13 V HN 0.518 8.638 8.190 0.068 0.111 0.455 14 A N -0.377 122.496 122.820 0.087 0.000 2.016 14 A HA -0.098 4.248 4.320 0.043 0.000 0.217 14 A C 0.826 178.458 177.584 0.080 0.000 1.162 14 A CA 2.536 54.611 52.037 0.064 0.000 0.662 14 A CB -0.225 18.803 19.000 0.047 0.000 0.812 14 A HN -0.263 7.924 8.150 0.086 0.014 0.450 15 M N -2.530 117.167 119.600 0.162 0.000 2.505 15 M HA 0.018 4.558 4.480 0.101 0.000 0.230 15 M C -0.667 175.649 176.300 0.026 0.000 1.153 15 M CA -0.477 54.934 55.300 0.185 0.000 0.997 15 M CB 0.142 32.956 32.600 0.356 0.000 1.606 15 M HN -0.511 7.798 8.290 0.215 0.110 0.481 16 G N 0.204 108.982 108.800 -0.037 0.000 2.545 16 G HA2 -0.354 3.526 3.960 -0.133 0.000 0.279 16 G HA3 -0.354 3.403 3.960 -0.338 0.000 0.279 16 G C -1.442 173.105 174.900 -0.589 0.000 1.131 16 G CA 0.146 45.089 45.100 -0.263 0.000 1.100 16 G HN -0.568 7.665 8.290 0.056 0.091 0.525 17 F N -2.037 117.924 119.950 0.020 0.000 2.685 17 F HA 0.215 4.767 4.527 0.041 0.000 0.315 17 F C -0.844 174.978 175.800 0.037 0.000 1.126 17 F CA -1.295 56.725 58.000 0.034 0.000 0.950 17 F CB 3.420 42.443 39.000 0.038 0.000 1.360 17 F HN -0.765 7.610 8.300 0.124 0.000 0.469 18 S N -0.438 115.431 115.700 0.280 0.000 2.575 18 S HA 0.082 4.630 4.470 0.130 0.000 0.215 18 S C -0.435 174.265 174.600 0.167 0.000 0.966 18 S CA 0.182 58.493 58.200 0.185 0.000 0.911 18 S CB 0.263 63.567 63.200 0.172 0.000 0.780 18 S HN 0.202 8.732 8.310 0.366 0.000 0.514 19 S N -3.767 112.016 115.700 0.139 0.000 2.625 19 S HA 0.030 4.428 4.470 -0.120 0.000 0.268 19 S C -2.706 171.661 174.600 -0.388 0.000 1.075 19 S CA 0.100 58.216 58.200 -0.140 0.000 0.936 19 S CB 1.132 64.212 63.200 -0.201 0.000 1.190 19 S HN -0.643 7.742 8.310 0.227 0.062 0.474 20 G N -1.995 106.310 108.800 -0.825 0.000 2.632 20 G HA2 0.532 4.309 3.960 -0.556 0.000 0.292 20 G HA3 0.532 4.324 3.960 -0.365 -0.051 0.292 20 G C -2.522 172.005 174.900 -0.622 0.000 1.465 20 G CA 0.443 45.151 45.100 -0.653 0.000 0.824 20 G HN 0.175 7.938 8.290 -0.879 0.000 0.509 21 K N -1.432 118.804 120.400 -0.274 0.000 2.305 21 K HA 0.515 4.752 4.320 -0.137 0.000 0.268 21 K C -2.135 174.445 176.600 -0.035 0.000 1.034 21 K CA -1.450 54.776 56.287 -0.101 0.000 0.879 21 K CB 3.512 36.063 32.500 0.086 0.000 1.506 21 K HN 0.866 8.916 8.250 -0.156 0.107 0.425 22 c N -0.499 118.091 118.600 -0.017 0.000 2.481 22 c HA 0.431 5.147 4.570 -0.014 -0.154 0.324 22 c C -0.417 173.665 174.090 -0.014 0.000 1.170 22 c CA 0.269 56.587 56.329 -0.019 0.000 1.361 22 c CB 0.007 42.495 42.510 -0.035 0.000 1.977 22 c HN 0.360 8.582 8.230 -0.014 0.000 0.459 23 I N 4.869 125.435 120.570 -0.007 0.000 4.575 23 I HA 0.210 4.376 4.170 -0.006 0.000 0.212 23 I C 0.948 177.056 176.117 -0.015 0.000 1.552 23 I CA -1.093 60.203 61.300 -0.007 0.000 1.147 23 I CB 2.071 40.071 38.000 -0.000 0.000 1.680 23 I HN 0.380 8.587 8.210 -0.006 0.000 0.682 24 N N -0.180 118.513 118.700 -0.011 0.000 2.111 24 N HA -0.293 4.438 4.740 -0.015 0.000 0.197 24 N C 0.244 175.747 175.510 -0.012 0.000 1.011 24 N CA 2.721 55.764 53.050 -0.012 0.000 0.880 24 N CB 0.182 38.664 38.487 -0.008 0.000 1.031 24 N HN 0.184 8.559 8.380 -0.009 0.000 0.444 25 S N -4.211 111.484 115.700 -0.008 0.000 2.814 25 S HA 0.048 4.515 4.470 -0.005 0.000 0.193 25 S C -2.073 172.526 174.600 -0.003 0.000 0.786 25 S CA 0.166 58.364 58.200 -0.004 0.000 0.913 25 S CB 0.566 63.766 63.200 -0.001 0.000 1.543 25 S HN -0.371 7.925 8.310 -0.008 0.009 0.552 26 K N -0.324 120.073 120.400 -0.006 0.000 2.565 26 K HA 0.218 4.534 4.320 -0.007 0.000 0.249 26 K C -1.671 174.921 176.600 -0.013 0.000 0.958 26 K CA -1.086 55.196 56.287 -0.008 0.000 0.806 26 K CB 2.780 35.276 32.500 -0.008 0.000 1.194 26 K HN -0.407 7.838 8.250 -0.007 0.000 0.434 27 c N 7.087 125.675 118.600 -0.021 0.000 2.632 27 c HA 0.526 5.331 4.570 -0.031 -0.254 0.415 27 c C 0.268 174.325 174.090 -0.055 0.000 1.332 27 c CA -1.051 55.255 56.329 -0.038 0.000 1.874 27 c CB -0.569 41.913 42.510 -0.046 0.000 2.596 27 c HN 0.600 8.819 8.230 -0.018 0.000 0.590 28 K N 7.848 128.220 120.400 -0.047 0.000 2.318 28 K HA 0.421 4.693 4.320 -0.079 0.000 0.249 28 K C -1.401 175.153 176.600 -0.077 0.000 0.942 28 K CA -1.145 55.117 56.287 -0.041 0.000 0.808 28 K CB 4.093 36.616 32.500 0.039 0.000 1.189 28 K HN 0.569 8.686 8.250 -0.035 0.113 0.428 29 c N 2.462 120.954 118.600 -0.181 0.000 2.366 29 c HA 0.301 4.827 4.570 -0.274 -0.120 0.345 29 c C 0.651 174.828 174.090 0.144 0.000 1.209 29 c CA -0.490 55.655 56.329 -0.308 0.000 2.050 29 c CB 0.767 42.498 42.510 -1.297 0.000 2.359 29 c HN 0.559 8.672 8.230 -0.195 0.000 0.527 30 Y N 4.220 124.489 120.300 -0.051 0.000 2.832 30 Y HA 0.092 4.659 4.550 0.030 0.000 0.372 30 Y C -0.349 175.654 175.900 0.171 0.000 1.238 30 Y CA -3.272 54.860 58.100 0.053 0.000 1.713 30 Y CB -2.464 36.021 38.460 0.042 0.000 1.809 30 Y HN 1.059 9.313 8.280 0.161 0.124 0.472 31 K N 0.000 120.638 120.400 0.397 0.000 2.780 31 K HA 0.000 4.661 4.320 0.569 0.000 0.191 31 K CA 0.000 56.522 56.287 0.391 0.000 0.838 31 K CB 0.000 32.683 32.500 0.306 0.000 1.064 31 K HN 0.000 8.386 8.250 0.327 0.060 0.543