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 2fqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPRPRIcNLA cRAGIGHKYP FcHcR 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 F HA 0.000 4.531 4.527 0.007 0.000 0.279 1 F C 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.006 58.000 0.009 0.000 1.383 1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 2 P HA 0.195 4.459 4.420 -0.260 0.000 0.275 2 P C -1.461 175.462 177.300 -0.628 0.000 1.227 2 P CA -0.354 62.461 63.100 -0.476 0.000 0.781 2 P CB 0.925 32.401 31.700 -0.373 0.000 0.906 3 R N 3.404 123.723 120.500 -0.302 0.000 2.351 3 R HA 0.096 4.328 4.340 -0.180 0.000 0.318 3 R C -1.848 174.341 176.300 -0.185 0.000 1.055 3 R CA -1.107 54.874 56.100 -0.198 0.000 0.968 3 R CB -0.257 29.988 30.300 -0.092 0.000 0.974 3 R HN 0.097 8.243 8.270 -0.207 0.000 0.439 4 P HA 0.005 4.345 4.420 -0.132 0.000 0.268 4 P C -0.466 176.810 177.300 -0.041 0.000 1.204 4 P CA -0.416 62.629 63.100 -0.092 0.000 0.768 4 P CB 0.870 32.564 31.700 -0.011 0.000 0.842 5 R N 3.410 123.884 120.500 -0.043 0.000 2.127 5 R HA -0.398 3.923 4.340 -0.030 0.000 0.238 5 R C 1.583 177.884 176.300 0.002 0.000 1.134 5 R CA 3.420 59.506 56.100 -0.024 0.000 0.975 5 R CB -0.134 30.152 30.300 -0.024 0.000 0.865 5 R HN 0.456 8.691 8.270 -0.058 0.000 0.447 6 I N -2.158 118.429 120.570 0.030 0.000 2.286 6 I HA -0.317 3.888 4.170 0.057 0.000 0.248 6 I C 1.865 178.025 176.117 0.072 0.000 1.115 6 I CA 2.192 63.539 61.300 0.080 0.000 1.392 6 I CB -1.373 36.729 38.000 0.171 0.000 1.065 6 I HN -0.072 8.127 8.210 0.017 0.020 0.418 7 c N -1.010 117.644 118.600 0.089 0.000 2.410 7 c HA -0.360 4.258 4.570 0.080 0.000 0.281 7 c C 1.868 175.954 174.090 -0.007 0.000 1.318 7 c CA 3.856 60.222 56.329 0.061 0.000 1.776 7 c CB -1.861 40.690 42.510 0.067 0.000 1.942 7 c HN -0.077 8.110 8.230 0.087 0.095 0.508 8 N N 0.196 118.889 118.700 -0.012 0.000 2.106 8 N HA -0.248 4.475 4.740 -0.027 0.000 0.188 8 N C 1.902 177.390 175.510 -0.037 0.000 1.029 8 N CA 3.133 56.168 53.050 -0.025 0.000 0.848 8 N CB -0.509 37.965 38.487 -0.023 0.000 1.007 8 N HN -0.700 7.536 8.380 -0.002 0.143 0.423 9 L N 0.912 122.112 121.223 -0.039 0.000 2.046 9 L HA -0.261 4.053 4.340 -0.044 0.000 0.208 9 L C 1.155 177.962 176.870 -0.105 0.000 1.077 9 L CA 3.127 57.934 54.840 -0.056 0.000 0.747 9 L CB -0.529 41.505 42.059 -0.041 0.000 0.896 9 L HN -0.646 7.495 8.230 -0.024 0.075 0.432 10 A N -0.988 121.739 122.820 -0.156 0.000 1.883 10 A HA -0.396 3.703 4.320 -0.368 0.000 0.217 10 A C 1.952 179.448 177.584 -0.146 0.000 1.186 10 A CA 3.347 55.229 52.037 -0.258 0.000 0.624 10 A CB -1.097 17.716 19.000 -0.311 0.000 0.822 10 A HN 0.589 8.562 8.150 -0.115 0.108 0.444 11 c N -1.414 117.133 118.600 -0.089 0.000 2.429 11 c HA -0.289 4.250 4.570 -0.051 0.000 0.277 11 c C 2.101 176.163 174.090 -0.047 0.000 1.262 11 c CA 3.509 59.805 56.329 -0.056 0.000 1.733 11 c CB -2.429 40.057 42.510 -0.040 0.000 2.010 11 c HN -0.112 8.071 8.230 -0.078 0.000 0.483 12 R N 0.492 120.963 120.500 -0.049 0.000 2.073 12 R HA -0.342 3.981 4.340 -0.028 0.000 0.234 12 R C 2.332 178.609 176.300 -0.039 0.000 1.134 12 R CA 3.379 59.457 56.100 -0.037 0.000 0.952 12 R CB -0.116 30.163 30.300 -0.034 0.000 0.850 12 R HN -0.275 7.963 8.270 -0.054 0.000 0.433 13 A N -4.644 118.142 122.820 -0.057 0.000 2.167 13 A HA -0.031 4.268 4.320 -0.036 0.000 0.214 13 A C 0.638 178.194 177.584 -0.046 0.000 1.151 13 A CA 0.804 52.809 52.037 -0.053 0.000 0.735 13 A CB -0.188 18.770 19.000 -0.071 0.000 0.802 13 A HN -0.033 8.072 8.150 -0.074 0.000 0.467 14 G N -1.569 107.201 108.800 -0.050 0.000 2.160 14 G HA2 -0.269 3.899 3.960 -0.021 0.000 0.251 14 G HA3 -0.269 3.682 3.960 -0.014 0.000 0.251 14 G C 0.421 175.306 174.900 -0.025 0.000 1.008 14 G CA 0.544 45.627 45.100 -0.027 0.000 0.724 14 G HN -0.305 7.767 8.290 -0.060 0.181 0.514 15 I N -5.913 114.610 120.570 -0.078 0.000 3.806 15 I HA 0.266 4.437 4.170 0.002 0.000 0.321 15 I C 0.353 176.421 176.117 -0.081 0.000 1.315 15 I CA -1.553 59.698 61.300 -0.081 0.000 1.148 15 I CB -1.887 36.007 38.000 -0.178 0.000 1.028 15 I HN -0.164 7.935 8.210 -0.118 0.040 0.415 16 G N 2.121 110.895 108.800 -0.044 0.000 2.418 16 G HA2 -0.400 3.670 3.960 -0.061 0.000 0.217 16 G HA3 -0.400 3.669 3.960 -0.011 -0.115 0.217 16 G C 0.922 175.867 174.900 0.076 0.000 1.158 16 G CA 2.498 47.590 45.100 -0.013 0.000 0.771 16 G HN 0.013 8.160 8.290 -0.035 0.122 0.545 17 H N 0.196 119.282 119.070 0.028 0.000 2.521 17 H HA -0.118 4.477 4.556 0.064 0.000 0.286 17 H C 0.658 176.016 175.328 0.050 0.000 1.034 17 H CA 2.429 58.504 56.048 0.045 0.000 1.278 17 H CB -0.125 29.654 29.762 0.029 0.000 1.386 17 H HN -0.084 8.306 8.280 0.184 0.000 0.567 18 K N -1.913 118.632 120.400 0.240 0.000 2.137 18 K HA -0.096 4.334 4.320 0.183 0.000 0.202 18 K C 0.213 176.941 176.600 0.213 0.000 1.052 18 K CA 0.123 56.548 56.287 0.231 0.000 0.961 18 K CB 0.629 33.286 32.500 0.262 0.000 0.741 18 K HN -0.702 7.481 8.250 0.195 0.184 0.452 19 Y N 0.660 120.870 120.300 -0.150 0.000 2.477 19 Y HA 0.292 4.543 4.550 -0.500 0.000 0.349 19 Y C -1.232 174.395 175.900 -0.454 0.000 0.977 19 Y CA -3.302 54.540 58.100 -0.430 0.000 1.214 19 Y CB -1.080 37.122 38.460 -0.430 0.000 1.124 19 Y HN -0.466 7.911 8.280 0.311 0.090 0.521 20 P HA -0.309 4.072 4.420 -0.064 0.000 0.215 20 P C 0.904 178.215 177.300 0.020 0.000 1.157 20 P CA 2.572 65.575 63.100 -0.162 0.000 0.874 20 P CB 0.206 31.814 31.700 -0.154 0.000 0.790 21 F N -8.426 111.638 119.950 0.190 0.000 2.365 21 F HA 0.066 4.718 4.527 0.208 0.000 0.300 21 F C -0.592 175.311 175.800 0.172 0.000 1.090 21 F CA 0.253 58.370 58.000 0.194 0.000 1.408 21 F CB -1.258 37.827 39.000 0.142 0.000 1.060 21 F HN -0.397 7.318 8.300 -0.974 0.000 0.534 22 c N 0.106 118.834 118.600 0.214 0.000 2.808 22 c HA 0.313 4.909 4.570 0.044 0.000 0.261 22 c C -0.241 173.825 174.090 -0.040 0.000 1.574 22 c CA -1.726 54.673 56.329 0.117 0.000 1.611 22 c CB -1.069 41.591 42.510 0.250 0.000 2.726 22 c HN -0.496 7.493 8.230 -0.131 0.163 0.528 23 H N -0.605 118.471 119.070 0.010 0.000 4.288 23 H HA 0.147 4.920 4.556 -0.080 -0.265 0.184 23 H C -0.493 174.810 175.328 -0.041 0.000 1.451 23 H CA -1.298 54.715 56.048 -0.059 0.000 1.364 23 H CB -3.244 26.455 29.762 -0.105 0.000 1.615 23 H HN 0.069 8.177 8.280 -0.190 0.058 0.800 24 c N 1.016 119.577 118.600 -0.064 0.000 2.638 24 c HA 0.098 4.631 4.570 -0.061 0.000 0.348 24 c C -0.964 173.130 174.090 0.005 0.000 1.860 24 c CA -1.085 55.215 56.329 -0.048 0.000 1.955 24 c CB 1.633 44.109 42.510 -0.057 0.000 1.922 24 c HN 0.616 8.675 8.230 -0.050 0.140 0.519 25 R N 0.000 120.504 120.500 0.007 0.000 0.000 25 R HA 0.000 4.370 4.340 0.049 0.000 0.000 25 R CA 0.000 56.118 56.100 0.030 0.000 0.000 25 R CB 0.000 30.308 30.300 0.014 0.000 0.000 25 R HN 0.000 8.265 8.270 -0.009 0.000 0.000