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 1i2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKLIGScVWG AVNYTSDcNG EcKRRGYKGG HcGSFANVNc WcET 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 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 K N -1.357 119.074 120.400 0.052 0.000 2.546 2 K HA 0.169 4.568 4.320 0.131 0.000 0.264 2 K C -2.125 174.546 176.600 0.119 0.000 0.937 2 K CA -0.779 55.551 56.287 0.071 0.000 0.833 2 K CB 3.554 35.993 32.500 -0.102 0.000 1.378 2 K HN 0.157 8.374 8.250 0.053 0.065 0.432 3 L N 3.632 124.899 121.223 0.073 0.000 2.319 3 L HA 0.129 4.449 4.340 -0.316 -0.170 0.280 3 L C -0.388 176.420 176.870 -0.104 0.000 1.099 3 L CA 0.716 55.449 54.840 -0.178 0.000 0.828 3 L CB 0.916 42.781 42.059 -0.323 0.000 1.150 3 L HN 0.332 8.629 8.230 0.112 0.000 0.442 4 I N 2.060 122.544 120.570 -0.142 0.000 4.240 4 I HA 0.320 4.465 4.170 -0.042 0.000 0.331 4 I C -0.896 175.132 176.117 -0.149 0.000 1.381 4 I CA -0.895 60.354 61.300 -0.085 0.000 1.136 4 I CB 1.572 39.556 38.000 -0.028 0.000 1.137 4 I HN -0.243 7.830 8.210 -0.229 0.000 0.411 5 G N -1.600 107.070 108.800 -0.217 0.000 2.315 5 G HA2 0.006 3.869 3.960 -0.161 0.000 0.294 5 G HA3 0.006 3.841 3.960 -0.207 0.000 0.294 5 G C -2.514 172.236 174.900 -0.250 0.000 1.300 5 G CA 0.207 45.182 45.100 -0.207 0.000 0.843 5 G HN -0.954 7.166 8.290 -0.284 0.000 0.527 6 S N -1.504 114.091 115.700 -0.175 0.000 2.690 6 S HA 0.604 5.155 4.470 -0.171 -0.183 0.285 6 S C -0.760 173.807 174.600 -0.055 0.000 1.135 6 S CA -2.792 55.342 58.200 -0.109 0.000 1.020 6 S CB 2.110 65.303 63.200 -0.012 0.000 1.159 6 S HN 0.076 8.301 8.310 -0.143 0.000 0.534 7 c N 0.517 119.190 118.600 0.122 0.000 3.692 7 c HA 0.303 5.130 4.570 0.429 0.000 0.277 7 c C -0.019 174.326 174.090 0.424 0.000 2.095 7 c CA -0.749 55.788 56.329 0.348 0.000 1.666 7 c CB -0.539 42.082 42.510 0.185 0.000 3.354 7 c HN 0.500 8.722 8.230 0.104 0.070 0.474 8 V N -0.289 119.800 119.914 0.291 0.000 2.809 8 V HA -0.037 4.322 4.120 0.161 -0.142 0.256 8 V C -0.076 176.106 176.094 0.147 0.000 1.080 8 V CA 1.720 64.126 62.300 0.177 0.000 1.102 8 V CB 0.948 32.843 31.823 0.120 0.000 0.705 8 V HN -0.788 7.554 8.190 0.253 0.000 0.475 9 W N -3.291 117.854 121.300 -0.258 0.000 4.611 9 W HA -0.329 3.578 4.660 -1.254 0.000 0.433 9 W C -0.769 175.579 176.519 -0.284 0.000 1.733 9 W CA 0.050 56.981 57.345 -0.690 0.000 0.794 9 W CB -0.541 28.534 29.460 -0.641 0.000 2.924 9 W HN -0.437 7.788 8.180 0.144 0.041 1.035 10 G N -1.796 106.963 108.800 -0.068 0.000 3.617 10 G HA2 -0.207 3.768 3.960 0.025 0.000 0.217 10 G HA3 -0.207 3.805 3.960 0.087 0.000 0.217 10 G C -1.472 173.422 174.900 -0.009 0.000 0.967 10 G CA 0.575 45.689 45.100 0.024 0.000 0.878 10 G HN -0.094 8.088 8.290 -0.181 0.000 0.439 11 A N 0.124 122.945 122.820 0.003 0.000 2.327 11 A HA 0.221 4.546 4.320 0.008 0.000 0.255 11 A C 1.183 178.758 177.584 -0.014 0.000 1.099 11 A CA -0.631 51.410 52.037 0.007 0.000 0.801 11 A CB 0.790 19.805 19.000 0.026 0.000 1.062 11 A HN -0.271 7.889 8.150 0.017 0.000 0.496 12 V N 1.096 121.000 119.914 -0.015 0.000 3.273 12 V HA -0.024 4.073 4.120 -0.038 0.000 0.379 12 V C -1.349 174.726 176.094 -0.032 0.000 1.256 12 V CA 0.775 63.059 62.300 -0.028 0.000 1.455 12 V CB -2.093 29.717 31.823 -0.023 0.000 1.247 12 V HN 0.211 8.396 8.190 -0.009 0.000 0.469 13 N N 0.249 118.934 118.700 -0.025 0.000 2.194 13 N HA -0.007 4.698 4.740 -0.060 0.000 0.233 13 N C -2.092 173.390 175.510 -0.046 0.000 1.392 13 N CA 0.284 53.307 53.050 -0.045 0.000 0.790 13 N CB 1.728 40.186 38.487 -0.049 0.000 1.291 13 N HN -0.325 7.928 8.380 -0.010 0.121 0.518 14 Y N 2.249 122.452 120.300 -0.161 0.000 2.346 14 Y HA 0.094 4.708 4.550 -0.148 -0.153 0.330 14 Y C -0.101 175.685 175.900 -0.190 0.000 1.178 14 Y CA 0.278 58.263 58.100 -0.192 0.000 1.331 14 Y CB 1.197 39.471 38.460 -0.310 0.000 1.253 14 Y HN -0.799 7.505 8.280 0.041 0.000 0.529 15 T N 5.232 119.270 114.554 -0.860 0.000 2.929 15 T HA 0.270 4.412 4.350 -0.347 0.000 0.331 15 T C -0.098 174.193 174.700 -0.683 0.000 1.120 15 T CA -1.355 60.394 62.100 -0.586 0.000 0.973 15 T CB 0.112 68.735 68.868 -0.409 0.000 1.036 15 T HN 0.129 7.693 8.240 -1.126 0.000 0.502 16 S N 3.357 118.855 115.700 -0.337 0.000 2.370 16 S HA -0.312 4.211 4.470 0.089 0.000 0.226 16 S C -0.542 174.024 174.600 -0.056 0.000 1.033 16 S CA 2.926 61.099 58.200 -0.045 0.000 1.011 16 S CB 0.105 63.358 63.200 0.087 0.000 0.852 16 S HN 0.444 8.628 8.310 -0.209 0.000 0.457 17 D N 1.146 121.496 120.400 -0.084 0.000 2.590 17 D HA 0.147 4.779 4.640 -0.015 0.000 0.280 17 D C -0.425 175.827 176.300 -0.081 0.000 1.197 17 D CA -1.684 52.287 54.000 -0.049 0.000 0.967 17 D CB -0.735 40.047 40.800 -0.030 0.000 0.987 17 D HN -0.460 7.833 8.370 -0.112 0.009 0.508 18 c N 2.873 121.413 118.600 -0.100 0.000 2.385 18 c HA -0.424 4.050 4.570 -0.160 0.000 0.275 18 c C 0.788 174.840 174.090 -0.064 0.000 1.207 18 c CA 3.166 59.428 56.329 -0.111 0.000 1.760 18 c CB -0.535 41.921 42.510 -0.090 0.000 2.051 18 c HN 0.190 8.312 8.230 -0.095 0.051 0.467 19 N N -0.750 117.940 118.700 -0.017 0.000 2.135 19 N HA -0.292 4.508 4.740 0.000 -0.060 0.186 19 N C 1.907 177.409 175.510 -0.013 0.000 1.027 19 N CA 3.024 56.077 53.050 0.005 0.000 0.849 19 N CB -0.443 38.073 38.487 0.047 0.000 1.002 19 N HN 0.111 8.486 8.380 0.004 0.007 0.425 20 G N 0.216 109.004 108.800 -0.019 0.000 2.476 20 G HA2 -0.406 3.542 3.960 -0.020 0.000 0.218 20 G HA3 -0.406 3.780 3.960 -0.029 -0.244 0.218 20 G C 1.402 176.268 174.900 -0.057 0.000 1.164 20 G CA 2.318 47.400 45.100 -0.030 0.000 0.768 20 G HN 0.224 8.812 8.290 -0.014 -0.307 0.560 21 E N 1.601 121.756 120.200 -0.075 0.000 2.051 21 E HA -0.184 4.103 4.350 -0.106 0.000 0.192 21 E C 2.278 178.799 176.600 -0.131 0.000 0.991 21 E CA 2.352 58.688 56.400 -0.106 0.000 0.799 21 E CB -0.234 29.395 29.700 -0.120 0.000 0.748 21 E HN 0.095 8.412 8.360 -0.072 -0.000 0.449 22 c N 0.248 118.793 118.600 -0.092 0.000 2.393 22 c HA -0.343 4.166 4.570 -0.102 0.000 0.276 22 c C 2.393 176.414 174.090 -0.114 0.000 1.215 22 c CA 4.478 60.770 56.329 -0.062 0.000 1.743 22 c CB -1.486 41.051 42.510 0.045 0.000 2.044 22 c HN 0.055 8.077 8.230 -0.069 0.167 0.464 23 K N -1.010 119.359 120.400 -0.053 0.000 2.063 23 K HA -0.248 4.239 4.320 -0.004 -0.169 0.208 23 K C 3.361 179.900 176.600 -0.101 0.000 1.048 23 K CA 2.644 58.906 56.287 -0.041 0.000 0.928 23 K CB -0.693 31.797 32.500 -0.018 0.000 0.713 23 K HN 0.384 8.503 8.250 -0.034 0.110 0.442 24 R N -1.401 119.026 120.500 -0.121 0.000 2.200 24 R HA -0.221 4.060 4.340 -0.098 0.000 0.234 24 R C 1.266 177.442 176.300 -0.207 0.000 1.127 24 R CA 2.437 58.458 56.100 -0.132 0.000 0.989 24 R CB -0.012 30.219 30.300 -0.116 0.000 0.869 24 R HN -0.253 7.877 8.270 -0.106 0.076 0.459 25 R N -4.250 116.035 120.500 -0.359 0.000 2.388 25 R HA 0.127 4.237 4.340 -0.384 0.000 0.247 25 R C 0.219 176.190 176.300 -0.548 0.000 0.931 25 R CA -0.797 54.948 56.100 -0.591 0.000 1.082 25 R CB -0.088 29.539 30.300 -1.122 0.000 1.135 25 R HN -0.502 7.370 8.270 -0.356 0.184 0.525 26 G N -1.633 107.021 108.800 -0.243 0.000 2.179 26 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.260 26 G HA3 -0.312 3.660 3.960 0.019 0.000 0.260 26 G C 0.158 175.170 174.900 0.187 0.000 0.977 26 G CA 0.476 45.565 45.100 -0.018 0.000 0.641 26 G HN 0.161 8.123 8.290 -0.204 0.206 0.533 27 Y N 0.639 120.931 120.300 -0.014 0.000 2.330 27 Y HA 0.002 4.548 4.550 -0.007 0.000 0.387 27 Y C 1.108 177.004 175.900 -0.007 0.000 1.365 27 Y CA -2.345 55.748 58.100 -0.012 0.000 1.828 27 Y CB 0.319 38.767 38.460 -0.021 0.000 1.696 27 Y HN -0.395 7.689 8.280 -0.216 0.066 0.616 28 K N -2.462 118.042 120.400 0.174 0.000 2.436 28 K HA 0.155 4.524 4.320 0.081 0.000 0.198 28 K C -0.112 176.537 176.600 0.081 0.000 1.174 28 K CA 0.149 56.492 56.287 0.094 0.000 0.951 28 K CB 1.691 34.229 32.500 0.064 0.000 1.040 28 K HN 0.529 8.885 8.250 0.178 0.000 0.536 29 G N -0.999 107.850 108.800 0.082 0.000 2.556 29 G HA2 0.082 4.081 3.960 0.066 0.000 0.294 29 G HA3 0.082 4.099 3.960 0.094 0.000 0.294 29 G C -2.825 172.062 174.900 -0.022 0.000 1.516 29 G CA 0.331 45.470 45.100 0.065 0.000 0.824 29 G HN -0.936 7.412 8.290 0.097 0.000 0.535 30 G N -0.453 108.277 108.800 -0.117 0.000 2.667 30 G HA2 0.750 4.409 3.960 -0.674 0.000 0.294 30 G HA3 0.750 4.595 3.960 -0.192 0.000 0.294 30 G C -2.579 172.065 174.900 -0.425 0.000 1.467 30 G CA -0.125 44.738 45.100 -0.394 0.000 0.852 30 G HN -0.287 8.000 8.290 -0.005 0.000 0.521 31 H N -4.093 115.023 119.070 0.077 0.000 2.917 31 H HA 0.382 4.946 4.556 0.013 0.000 0.299 31 H C -1.441 173.948 175.328 0.101 0.000 1.418 31 H CA -1.557 54.528 56.048 0.060 0.000 1.138 31 H CB 1.226 31.032 29.762 0.073 0.000 1.830 31 H HN 0.922 8.681 8.280 -0.702 0.100 0.514 32 c N 0.046 118.799 118.600 0.254 0.000 2.758 32 c HA 0.224 5.088 4.570 0.157 -0.199 0.371 32 c C 0.763 175.091 174.090 0.397 0.000 1.342 32 c CA 1.071 57.544 56.329 0.240 0.000 2.257 32 c CB 0.547 43.173 42.510 0.194 0.000 2.621 32 c HN 0.546 8.914 8.230 0.230 0.000 0.730 33 G N 3.743 112.810 108.800 0.446 0.000 4.357 33 G HA2 0.070 4.181 3.960 0.252 0.000 0.234 33 G HA3 0.070 4.292 3.960 0.437 0.000 0.234 33 G C -2.028 173.083 174.900 0.351 0.000 3.600 33 G CA 0.363 45.697 45.100 0.389 0.000 0.615 33 G HN 0.196 8.727 8.290 0.401 0.000 0.209 34 S N -0.442 115.442 115.700 0.306 0.000 3.341 34 S HA 0.176 4.793 4.470 0.245 0.000 0.326 34 S C -1.406 173.349 174.600 0.259 0.000 1.178 34 S CA -0.655 57.723 58.200 0.297 0.000 1.002 34 S CB 1.606 65.043 63.200 0.396 0.000 1.385 34 S HN -0.169 8.293 8.310 0.254 0.000 0.710 35 F N 3.809 123.832 119.950 0.121 0.000 2.385 35 F HA -0.011 4.561 4.527 0.075 0.000 0.336 35 F C -0.301 175.553 175.800 0.091 0.000 1.100 35 F CA -0.420 57.632 58.000 0.087 0.000 1.116 35 F CB 1.337 40.379 39.000 0.069 0.000 1.166 35 F HN -0.089 8.435 8.300 0.374 0.000 0.511 36 A N 6.274 128.701 122.820 -0.655 0.000 2.750 36 A HA -0.270 3.809 4.320 -0.402 0.000 0.298 36 A C -1.281 176.265 177.584 -0.064 0.000 1.500 36 A CA 0.719 52.546 52.037 -0.350 0.000 0.891 36 A CB -1.332 17.535 19.000 -0.222 0.000 0.972 36 A HN 0.472 7.860 8.150 -1.270 0.000 0.531 37 N N -5.796 112.906 118.700 0.005 0.000 2.467 37 N HA -0.420 4.409 4.740 0.148 0.000 0.294 37 N C -0.440 175.163 175.510 0.155 0.000 1.361 37 N CA 1.183 54.303 53.050 0.117 0.000 0.665 37 N CB -1.444 37.123 38.487 0.132 0.000 0.939 37 N HN -0.205 8.111 8.380 -0.032 0.044 0.520 38 V N -9.351 110.666 119.914 0.172 0.000 3.368 38 V HA 0.201 4.421 4.120 0.154 -0.008 0.255 38 V C -1.740 174.412 176.094 0.096 0.000 1.466 38 V CA -0.312 62.080 62.300 0.153 0.000 1.095 38 V CB 2.247 34.168 31.823 0.163 0.000 0.899 38 V HN 0.095 8.401 8.190 0.193 0.000 0.440 39 N N -2.342 116.403 118.700 0.075 0.000 2.229 39 N HA 0.287 4.898 4.740 -0.214 0.000 0.298 39 N C -2.271 173.022 175.510 -0.363 0.000 1.114 39 N CA -0.762 52.170 53.050 -0.196 0.000 0.776 39 N CB 4.063 42.398 38.487 -0.255 0.000 1.501 39 N HN -0.650 7.833 8.380 0.172 0.000 0.474 40 c N 2.221 120.482 118.600 -0.564 0.000 2.281 40 c HA 0.327 4.910 4.570 -0.206 -0.137 0.323 40 c C -1.718 171.998 174.090 -0.624 0.000 1.270 40 c CA -0.613 55.462 56.329 -0.422 0.000 1.559 40 c CB -0.182 42.149 42.510 -0.299 0.000 2.239 40 c HN 0.397 8.285 8.230 -0.570 0.000 0.488 41 W N 4.909 126.174 121.300 -0.058 0.000 2.496 41 W HA 0.274 4.998 4.660 -0.051 -0.095 0.327 41 W C -1.353 175.053 176.519 -0.190 0.000 1.086 41 W CA -1.856 55.440 57.345 -0.082 0.000 1.222 41 W CB 1.627 31.065 29.460 -0.036 0.000 1.304 41 W HN 0.788 8.992 8.180 0.041 0.000 0.547 42 c N 1.180 119.834 118.600 0.089 0.000 2.407 42 c HA 0.417 5.023 4.570 -0.118 -0.106 0.366 42 c C 0.281 174.362 174.090 -0.016 0.000 1.213 42 c CA -2.080 54.240 56.329 -0.015 0.000 2.011 42 c CB 2.804 45.360 42.510 0.076 0.000 2.306 42 c HN 1.115 9.318 8.230 0.169 0.128 0.527 43 E N 1.843 122.021 120.200 -0.036 0.000 2.598 43 E HA 0.138 4.487 4.350 -0.002 0.000 0.233 43 E C -1.052 175.512 176.600 -0.059 0.000 1.173 43 E CA -0.316 56.075 56.400 -0.016 0.000 1.473 43 E CB 0.168 29.888 29.700 0.034 0.000 1.398 43 E HN 0.738 8.987 8.360 -0.028 0.094 0.431 44 T N 0.000 114.462 114.554 -0.153 0.000 0.000 44 T HA 0.000 4.218 4.350 -0.220 0.000 0.000 44 T CA 0.000 61.955 62.100 -0.241 0.000 0.000 44 T CB 0.000 68.569 68.868 -0.499 0.000 0.000 44 T HN 0.000 8.071 8.240 -0.167 0.069 0.000