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 2beg_1_D DATA FIRST_RESID 17 DATA SEQUENCE LVFFAEDVGS NKGAIIGLMV GGVVIA 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 17 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 17 L C 0.000 176.905 176.870 0.058 0.000 1.165 17 L CA 0.000 54.852 54.840 0.020 0.000 0.813 17 L CB 0.000 42.077 42.059 0.030 0.000 0.961 18 V N 4.310 124.257 119.914 0.055 0.000 2.289 18 V HA 0.237 4.454 4.120 0.161 0.000 0.272 18 V C -1.264 174.950 176.094 0.199 0.000 1.026 18 V CA -0.141 62.249 62.300 0.149 0.000 0.807 18 V CB 0.247 32.172 31.823 0.169 0.000 1.044 18 V HN 0.179 8.371 8.190 0.003 0.000 0.443 19 F N 6.067 126.082 119.950 0.108 0.000 2.412 19 F HA 0.114 4.715 4.527 0.124 0.000 0.348 19 F C -0.453 175.397 175.800 0.084 0.000 1.102 19 F CA 0.172 58.227 58.000 0.092 0.000 1.196 19 F CB 0.704 39.712 39.000 0.014 0.000 1.144 19 F HN 0.053 8.541 8.300 0.314 0.000 0.541 20 F N 5.218 125.368 119.950 0.333 0.000 2.716 20 F HA 0.101 4.720 4.527 0.154 0.000 0.354 20 F C -1.227 174.682 175.800 0.181 0.000 1.168 20 F CA 0.354 58.465 58.000 0.185 0.000 1.045 20 F CB 1.985 41.041 39.000 0.094 0.000 1.311 20 F HN 0.096 8.742 8.300 0.577 0.000 0.477 21 A N 6.484 129.422 122.820 0.198 0.000 2.399 21 A HA 0.208 4.642 4.320 0.191 0.000 0.327 21 A C -1.031 176.606 177.584 0.089 0.000 1.367 21 A CA -0.474 51.648 52.037 0.142 0.000 0.842 21 A CB 0.231 19.266 19.000 0.059 0.000 1.142 21 A HN 0.193 8.369 8.150 0.044 0.000 0.495 22 E N 2.936 123.213 120.200 0.129 0.000 2.113 22 E HA 0.093 4.483 4.350 0.067 0.000 0.273 22 E C -1.358 175.282 176.600 0.067 0.000 0.924 22 E CA -0.175 56.284 56.400 0.098 0.000 0.764 22 E CB 1.120 30.905 29.700 0.142 0.000 1.104 22 E HN 0.187 8.646 8.360 0.164 0.000 0.406 23 D N 5.044 125.470 120.400 0.042 0.000 2.425 23 D HA 0.190 4.852 4.640 0.037 0.000 0.240 23 D C -0.520 175.795 176.300 0.025 0.000 1.080 23 D CA -0.395 53.623 54.000 0.031 0.000 0.836 23 D CB 0.822 41.634 40.800 0.020 0.000 1.125 23 D HN 0.219 8.609 8.370 0.033 0.000 0.525 24 V N 6.375 126.304 119.914 0.026 0.000 2.257 24 V HA 0.166 4.298 4.120 0.019 0.000 0.269 24 V C -0.507 175.596 176.094 0.016 0.000 1.040 24 V CA -0.427 61.886 62.300 0.021 0.000 0.813 24 V CB -0.097 31.740 31.823 0.024 0.000 1.065 24 V HN 0.334 8.541 8.190 0.028 0.000 0.457 25 G N 4.290 113.098 108.800 0.012 0.000 2.384 25 G HA2 0.313 4.279 3.960 0.010 0.000 0.316 25 G HA3 0.313 4.278 3.960 0.009 0.000 0.316 25 G C -1.002 173.902 174.900 0.008 0.000 1.160 25 G CA -0.624 44.482 45.100 0.010 0.000 0.936 25 G HN 0.072 8.369 8.290 0.012 0.000 0.455 26 S N 3.708 119.413 115.700 0.008 0.000 2.473 26 S HA -0.061 4.413 4.470 0.006 0.000 0.312 26 S C -0.189 174.414 174.600 0.005 0.000 1.087 26 S CA -0.173 58.031 58.200 0.006 0.000 1.077 26 S CB -0.026 63.178 63.200 0.006 0.000 1.065 26 S HN 0.268 8.582 8.310 0.008 0.000 0.510 27 N N 5.732 124.434 118.700 0.004 0.000 2.682 27 N HA -0.186 4.556 4.740 0.002 0.000 0.269 27 N C -0.266 175.246 175.510 0.003 0.000 1.193 27 N CA 0.623 53.675 53.050 0.003 0.000 0.660 27 N CB -0.099 38.390 38.487 0.003 0.000 0.905 27 N HN 0.387 8.770 8.380 0.004 0.000 0.558 28 K N 2.268 122.670 120.400 0.003 0.000 1.993 28 K HA -0.066 4.256 4.320 0.003 0.000 0.220 28 K C 0.230 176.831 176.600 0.002 0.000 1.028 28 K CA 0.641 56.929 56.287 0.002 0.000 0.994 28 K CB 0.292 32.793 32.500 0.002 0.000 0.788 28 K HN 0.194 8.446 8.250 0.002 0.000 0.445 29 G N -0.484 108.317 108.800 0.001 0.000 2.642 29 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.231 29 G HA3 -0.196 3.764 3.960 0.001 0.000 0.231 29 G C -1.299 173.601 174.900 0.000 0.000 1.338 29 G CA -0.867 44.234 45.100 0.000 0.000 0.883 29 G HN -0.546 7.745 8.290 0.000 0.000 0.570 30 A N -0.127 122.694 122.820 0.000 0.000 5.668 30 A HA -0.371 3.949 4.320 0.000 0.000 0.317 30 A C -0.720 176.864 177.584 0.000 0.000 1.826 30 A CA 1.392 53.429 52.037 0.000 0.000 0.735 30 A CB -0.576 18.425 19.000 0.001 0.000 1.336 30 A HN 0.175 8.325 8.150 0.000 0.000 0.396 31 I N 1.529 122.099 120.570 0.000 0.000 2.328 31 I HA 0.144 4.314 4.170 -0.001 0.000 0.287 31 I C -0.946 175.171 176.117 0.000 0.000 1.012 31 I CA -0.196 61.104 61.300 -0.000 0.000 1.195 31 I CB 0.293 38.293 38.000 -0.000 0.000 1.350 31 I HN -0.010 8.201 8.210 0.001 0.000 0.464 32 I N 8.042 128.611 120.570 -0.001 0.000 2.439 32 I HA 0.279 4.449 4.170 0.001 0.000 0.283 32 I C -0.854 175.262 176.117 -0.002 0.000 1.023 32 I CA -0.111 61.188 61.300 -0.001 0.000 1.100 32 I CB 1.577 39.577 38.000 -0.000 0.000 1.238 32 I HN 0.194 8.404 8.210 -0.001 0.000 0.445 33 G N 7.438 116.237 108.800 -0.002 0.000 2.428 33 G HA2 0.256 4.213 3.960 -0.006 0.000 0.320 33 G HA3 0.256 4.214 3.960 -0.003 0.000 0.320 33 G C -1.283 173.614 174.900 -0.005 0.000 1.098 33 G CA -0.612 44.486 45.100 -0.004 0.000 0.984 33 G HN 0.171 8.461 8.290 -0.000 0.000 0.444 34 L N 5.986 127.203 121.223 -0.009 0.000 2.255 34 L HA 0.229 4.563 4.340 -0.009 0.000 0.289 34 L C -0.455 176.403 176.870 -0.020 0.000 1.046 34 L CA -0.341 54.492 54.840 -0.013 0.000 0.816 34 L CB 0.633 42.683 42.059 -0.014 0.000 1.197 34 L HN 0.241 8.465 8.230 -0.010 0.000 0.427 35 M N 4.609 124.197 119.600 -0.020 0.000 2.181 35 M HA 0.259 4.720 4.480 -0.031 0.000 0.323 35 M C -1.163 175.111 176.300 -0.043 0.000 1.004 35 M CA -0.342 54.942 55.300 -0.027 0.000 0.941 35 M CB 1.106 33.696 32.600 -0.017 0.000 1.579 35 M HN 0.253 8.534 8.290 -0.013 0.000 0.427 36 V N 4.903 124.777 119.914 -0.066 0.000 2.326 36 V HA 0.184 4.234 4.120 -0.116 0.000 0.281 36 V C -0.209 175.811 176.094 -0.124 0.000 1.015 36 V CA -0.134 62.097 62.300 -0.114 0.000 0.823 36 V CB 0.577 32.316 31.823 -0.139 0.000 1.009 36 V HN 0.496 8.649 8.190 -0.061 0.000 0.436 37 G N 5.688 114.416 108.800 -0.120 0.000 2.350 37 G HA2 0.262 4.180 3.960 -0.069 0.000 0.306 37 G HA3 0.262 4.198 3.960 -0.040 0.000 0.306 37 G C -0.569 174.245 174.900 -0.143 0.000 1.094 37 G CA -0.181 44.867 45.100 -0.088 0.000 0.953 37 G HN 0.271 8.497 8.290 -0.107 0.000 0.420 38 G N 5.122 113.848 108.800 -0.123 0.000 4.332 38 G HA2 0.221 4.114 3.960 -0.112 0.000 0.321 38 G HA3 0.221 4.074 3.960 -0.177 0.000 0.321 38 G C -1.017 173.859 174.900 -0.039 0.000 1.439 38 G CA 0.174 45.202 45.100 -0.120 0.000 0.900 38 G HN 0.235 8.469 8.290 -0.093 0.000 0.515 39 V N 2.356 122.271 119.914 0.001 0.000 2.581 39 V HA 0.190 4.310 4.120 0.000 0.000 0.303 39 V C -0.585 175.528 176.094 0.032 0.000 1.041 39 V CA -0.730 61.577 62.300 0.011 0.000 0.907 39 V CB 1.868 33.696 31.823 0.009 0.000 0.994 39 V HN -0.381 7.820 8.190 0.020 0.000 0.442 40 V N 4.436 124.364 119.914 0.025 0.000 2.686 40 V HA 0.285 4.428 4.120 0.038 0.000 0.306 40 V C -1.236 174.870 176.094 0.020 0.000 1.065 40 V CA -0.379 61.939 62.300 0.030 0.000 0.894 40 V CB 1.714 33.557 31.823 0.034 0.000 1.004 40 V HN 0.162 8.361 8.190 0.015 0.000 0.424 41 I N 5.138 125.720 120.570 0.020 0.000 2.503 41 I HA 0.205 4.382 4.170 0.012 0.000 0.282 41 I C -0.898 175.227 176.117 0.014 0.000 1.059 41 I CA 0.124 61.432 61.300 0.015 0.000 1.081 41 I CB 0.752 38.760 38.000 0.013 0.000 1.210 41 I HN 0.261 8.485 8.210 0.024 0.000 0.450 42 A N 0.000 122.827 122.820 0.012 0.000 2.254 42 A HA 0.000 4.326 4.320 0.011 0.000 0.244 42 A CA 0.000 52.044 52.037 0.011 0.000 0.836 42 A CB 0.000 19.007 19.000 0.012 0.000 0.831 42 A HN 0.000 8.157 8.150 0.011 0.000 0.486