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 1z64_1_A DATA FIRST_RESID 1 DATA SEQUENCE GWGSFFKKAA HVGKHVGKAA LTHYL 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 4.157 3.960 0.328 0.000 0.244 1 G C 0.000 175.272 174.900 0.620 0.000 0.946 1 G CA 0.000 45.373 45.100 0.455 0.000 0.502 2 W N -0.325 121.076 121.300 0.168 0.000 2.539 2 W HA -0.001 4.750 4.660 0.152 0.000 0.281 2 W C 1.359 178.083 176.519 0.340 0.000 1.220 2 W CA 0.568 58.033 57.345 0.200 0.000 1.332 2 W CB 1.443 31.012 29.460 0.182 0.000 1.095 2 W HN 0.266 8.902 8.180 0.760 0.000 0.571 3 G N -1.530 107.607 108.800 0.562 0.000 2.503 3 G HA2 -0.389 3.949 3.960 0.630 0.000 0.221 3 G HA3 -0.389 3.742 3.960 0.285 0.000 0.221 3 G C 0.700 175.788 174.900 0.314 0.000 1.131 3 G CA 2.221 47.591 45.100 0.450 0.000 0.756 3 G HN 0.224 8.819 8.290 0.508 0.000 0.572 4 S N 1.683 117.504 115.700 0.201 0.000 2.523 4 S HA -0.275 4.171 4.470 -0.040 0.000 0.226 4 S C 2.026 176.614 174.600 -0.020 0.000 1.062 4 S CA 2.996 61.200 58.200 0.007 0.000 1.207 4 S CB -0.311 62.836 63.200 -0.088 0.000 1.151 4 S HN -0.249 8.192 8.310 0.239 0.013 0.408 5 F N 0.117 120.011 119.950 -0.094 0.000 2.079 5 F HA -0.455 4.040 4.527 -0.116 -0.037 0.296 5 F C 2.769 178.532 175.800 -0.061 0.000 1.084 5 F CA 3.309 61.218 58.000 -0.152 0.000 1.236 5 F CB -0.266 38.529 39.000 -0.342 0.000 0.984 5 F HN -0.106 8.201 8.300 0.013 0.000 0.488 6 F N -1.030 119.018 119.950 0.163 0.000 2.025 6 F HA -0.560 4.040 4.527 0.122 0.000 0.297 6 F C 2.032 177.895 175.800 0.105 0.000 1.171 6 F CA 4.033 62.105 58.000 0.119 0.000 1.204 6 F CB -0.580 38.489 39.000 0.116 0.000 0.948 6 F HN -0.576 7.843 8.300 0.203 0.003 0.512 7 K N -2.103 118.460 120.400 0.273 0.000 2.076 7 K HA -0.124 4.445 4.320 0.417 0.000 0.204 7 K C 2.613 179.181 176.600 -0.053 0.000 1.051 7 K CA 1.950 58.267 56.287 0.052 0.000 0.949 7 K CB -0.307 31.990 32.500 -0.338 0.000 0.726 7 K HN -0.359 8.060 8.250 0.281 0.000 0.443 8 K N -0.280 120.060 120.400 -0.100 0.000 2.044 8 K HA -0.351 3.882 4.320 -0.145 0.000 0.210 8 K C 1.932 178.512 176.600 -0.034 0.000 1.049 8 K CA 3.387 59.598 56.287 -0.127 0.000 0.927 8 K CB -0.391 31.965 32.500 -0.241 0.000 0.713 8 K HN 0.632 8.750 8.250 -0.068 0.091 0.443 9 A N -2.158 120.664 122.820 0.004 0.000 1.874 9 A HA -0.077 4.253 4.320 0.016 0.000 0.214 9 A C 1.870 179.531 177.584 0.127 0.000 1.189 9 A CA 2.852 54.924 52.037 0.058 0.000 0.615 9 A CB -0.814 18.253 19.000 0.112 0.000 0.830 9 A HN 0.283 8.273 8.150 0.013 0.167 0.443 10 A N -0.651 122.289 122.820 0.201 0.000 1.883 10 A HA -0.347 4.062 4.320 0.148 0.000 0.217 10 A C 2.261 179.970 177.584 0.208 0.000 1.186 10 A CA 3.133 55.300 52.037 0.217 0.000 0.624 10 A CB -0.868 18.314 19.000 0.304 0.000 0.822 10 A HN 0.132 8.306 8.150 0.221 0.108 0.444 11 H N -2.016 117.093 119.070 0.065 0.000 2.395 11 H HA -0.258 4.351 4.556 0.087 0.000 0.299 11 H C 2.818 178.191 175.328 0.075 0.000 1.070 11 H CA 3.408 59.498 56.048 0.069 0.000 1.356 11 H CB 0.296 30.084 29.762 0.043 0.000 1.401 11 H HN 0.643 9.124 8.280 0.572 0.143 0.524 12 V N 1.105 121.121 119.914 0.170 0.000 2.323 12 V HA -0.427 3.736 4.120 0.071 0.000 0.244 12 V C 1.862 178.014 176.094 0.096 0.000 1.041 12 V CA 4.007 66.359 62.300 0.088 0.000 1.025 12 V CB -0.075 31.761 31.823 0.021 0.000 0.656 12 V HN 0.149 8.253 8.190 0.171 0.189 0.451 13 G N -1.993 106.857 108.800 0.084 0.000 2.422 13 G HA2 -0.321 3.672 3.960 0.054 0.000 0.218 13 G HA3 -0.321 3.675 3.960 0.059 0.000 0.218 13 G C 0.660 175.602 174.900 0.069 0.000 1.140 13 G CA 1.988 47.128 45.100 0.066 0.000 0.775 13 G HN 0.793 9.003 8.290 0.089 0.134 0.545 14 K N 1.866 122.312 120.400 0.076 0.000 2.007 14 K HA -0.336 4.000 4.320 0.027 0.000 0.206 14 K C 1.078 177.718 176.600 0.066 0.000 1.047 14 K CA 3.236 59.551 56.287 0.046 0.000 0.937 14 K CB 0.056 32.559 32.500 0.005 0.000 0.718 14 K HN 0.061 8.243 8.250 0.092 0.123 0.438 15 H N 0.577 119.655 119.070 0.014 0.000 2.387 15 H HA -0.218 4.355 4.556 0.028 0.000 0.299 15 H C 2.667 178.019 175.328 0.039 0.000 1.090 15 H CA 3.762 59.827 56.048 0.029 0.000 1.332 15 H CB 0.498 30.283 29.762 0.038 0.000 1.386 15 H HN -0.081 8.209 8.280 0.212 0.117 0.516 16 V N -1.162 118.886 119.914 0.224 0.000 2.323 16 V HA -0.330 3.907 4.120 0.195 0.000 0.244 16 V C 2.222 178.359 176.094 0.072 0.000 1.041 16 V CA 4.068 66.456 62.300 0.147 0.000 1.025 16 V CB -0.685 31.193 31.823 0.092 0.000 0.656 16 V HN 0.279 8.477 8.190 0.205 0.115 0.451 17 G N -0.598 108.233 108.800 0.051 0.000 2.446 17 G HA2 -0.368 3.604 3.960 0.020 0.000 0.217 17 G HA3 -0.368 3.656 3.960 0.023 -0.050 0.217 17 G C 1.413 176.330 174.900 0.027 0.000 1.168 17 G CA 2.274 47.391 45.100 0.028 0.000 0.771 17 G HN 0.197 8.404 8.290 0.061 0.119 0.551 18 K N 2.360 122.766 120.400 0.010 0.000 2.031 18 K HA -0.248 4.116 4.320 -0.004 -0.047 0.205 18 K C 2.053 178.680 176.600 0.045 0.000 1.049 18 K CA 2.650 58.933 56.287 -0.008 0.000 0.939 18 K CB 0.307 32.768 32.500 -0.065 0.000 0.717 18 K HN 0.098 8.352 8.250 0.007 0.000 0.438 19 A N -2.292 120.550 122.820 0.037 0.000 2.015 19 A HA -0.064 4.420 4.320 0.273 0.000 0.219 19 A C 2.058 179.752 177.584 0.182 0.000 1.163 19 A CA 2.599 54.716 52.037 0.133 0.000 0.646 19 A CB -0.278 18.757 19.000 0.059 0.000 0.806 19 A HN 0.057 8.082 8.150 -0.020 0.113 0.448 20 A N -3.080 119.811 122.820 0.118 0.000 2.063 20 A HA 0.032 4.425 4.320 0.121 0.000 0.211 20 A C 0.691 178.341 177.584 0.110 0.000 1.177 20 A CA 1.814 53.896 52.037 0.075 0.000 0.759 20 A CB 0.285 19.261 19.000 -0.040 0.000 0.857 20 A HN 0.482 8.462 8.150 0.082 0.219 0.468 21 L N -3.513 117.765 121.223 0.091 0.000 2.433 21 L HA 0.192 4.588 4.340 0.092 0.000 0.200 21 L C 1.704 178.626 176.870 0.087 0.000 1.059 21 L CA 2.144 57.032 54.840 0.081 0.000 0.835 21 L CB 1.703 43.783 42.059 0.036 0.000 1.076 21 L HN 0.379 8.525 8.230 0.075 0.129 0.481 22 T N -1.156 113.434 114.554 0.060 0.000 3.160 22 T HA -0.227 4.125 4.350 0.003 0.000 0.257 22 T C 0.250 174.960 174.700 0.016 0.000 1.147 22 T CA 3.498 65.605 62.100 0.012 0.000 1.064 22 T CB 0.078 68.926 68.868 -0.034 0.000 0.949 22 T HN -0.341 7.843 8.240 0.052 0.087 0.526 23 H N -1.672 117.423 119.070 0.041 0.000 2.067 23 H HA 0.047 4.608 4.556 0.009 0.000 0.220 23 H C 0.687 176.058 175.328 0.072 0.000 0.883 23 H CA 0.548 56.619 56.048 0.038 0.000 1.042 23 H CB 1.402 31.183 29.762 0.031 0.000 1.305 23 H HN -0.263 8.072 8.280 0.216 0.074 0.430 24 Y N -0.902 119.488 120.300 0.150 0.000 2.219 24 Y HA -0.354 4.218 4.550 0.036 0.000 0.283 24 Y C -0.684 175.250 175.900 0.057 0.000 1.191 24 Y CA 3.195 61.333 58.100 0.063 0.000 1.199 24 Y CB 0.561 39.044 38.460 0.038 0.000 0.972 24 Y HN -0.593 7.939 8.280 0.421 0.000 0.527 25 L N 0.000 121.335 121.223 0.187 0.000 0.000 25 L HA 0.000 4.377 4.340 0.062 0.000 0.000 25 L CA 0.000 54.899 54.840 0.099 0.000 0.000 25 L CB 0.000 42.128 42.059 0.115 0.000 0.000 25 L HN 0.000 8.329 8.230 0.221 0.033 0.000