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 1iyc_2_A DATA FIRST_RESID 1 DATA SEQUENCE ELPKLPDDKV LIRSRSNcPK GKVWNGFDcK SPFAFS 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 E HA 0.000 4.307 4.350 -0.072 0.000 0.291 1 E C 0.000 176.549 176.600 -0.086 0.000 1.382 1 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 1 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 2 L N 3.154 124.304 121.223 -0.120 0.000 2.331 2 L HA 0.448 4.736 4.340 -0.086 0.000 0.275 2 L C -1.602 175.181 176.870 -0.145 0.000 1.022 2 L CA -1.876 52.896 54.840 -0.114 0.000 0.812 2 L CB 1.400 43.396 42.059 -0.105 0.000 1.257 2 L HN 0.219 8.359 8.230 -0.150 0.000 0.435 3 P HA 0.040 4.385 4.420 -0.125 0.000 0.237 3 P C -0.995 176.232 177.300 -0.122 0.000 1.701 3 P CA -0.581 62.452 63.100 -0.111 0.000 0.955 3 P CB -1.518 30.139 31.700 -0.072 0.000 1.937 4 K N 2.312 122.599 120.400 -0.188 0.000 2.972 4 K HA -0.182 4.078 4.320 -0.100 0.000 0.257 4 K C -0.661 175.863 176.600 -0.127 0.000 1.118 4 K CA 0.553 56.735 56.287 -0.176 0.000 1.142 4 K CB -2.374 29.921 32.500 -0.342 0.000 1.252 4 K HN 0.525 8.546 8.250 -0.244 0.083 0.266 5 L N -5.791 115.387 121.223 -0.076 0.000 3.510 5 L HA 0.555 4.883 4.340 -0.020 0.000 0.324 5 L C -1.941 174.919 176.870 -0.016 0.000 1.307 5 L CA -1.719 53.096 54.840 -0.042 0.000 1.011 5 L CB -0.089 41.935 42.059 -0.060 0.000 1.422 5 L HN 0.192 8.298 8.230 -0.071 0.082 0.617 6 P HA 0.200 4.617 4.420 -0.005 0.000 0.279 6 P C -1.615 175.693 177.300 0.013 0.000 1.276 6 P CA -0.600 62.500 63.100 -0.001 0.000 0.801 6 P CB 0.865 32.564 31.700 -0.002 0.000 1.127 7 D N -4.592 115.816 120.400 0.013 0.000 2.540 7 D HA 0.057 4.787 4.640 0.025 -0.075 0.194 7 D C -1.961 174.350 176.300 0.018 0.000 1.291 7 D CA 0.642 54.654 54.000 0.021 0.000 1.158 7 D CB 0.508 41.323 40.800 0.024 0.000 1.474 7 D HN -0.046 8.329 8.370 0.009 0.000 0.578 8 D N 1.310 121.720 120.400 0.017 0.000 2.740 8 D HA -0.017 4.633 4.640 0.016 0.000 0.305 8 D C -0.282 176.027 176.300 0.016 0.000 1.583 8 D CA -0.278 53.731 54.000 0.015 0.000 0.790 8 D CB 0.398 41.204 40.800 0.010 0.000 1.187 8 D HN 0.012 8.393 8.370 0.018 0.000 0.447 9 K N -3.194 117.218 120.400 0.021 0.000 3.193 9 K HA -0.382 3.953 4.320 0.025 0.000 0.294 9 K C -0.865 175.745 176.600 0.016 0.000 1.185 9 K CA 1.688 57.988 56.287 0.021 0.000 0.866 9 K CB -1.526 30.986 32.500 0.020 0.000 1.227 9 K HN 0.396 8.661 8.250 0.024 0.000 0.467 10 V N -4.510 115.413 119.914 0.014 0.000 3.398 10 V HA -0.055 4.071 4.120 0.011 0.000 0.298 10 V C 0.069 176.169 176.094 0.011 0.000 1.496 10 V CA -0.168 62.139 62.300 0.011 0.000 1.044 10 V CB 0.304 32.132 31.823 0.008 0.000 0.880 10 V HN -0.139 7.993 8.190 0.015 0.067 0.443 11 L N -2.149 119.082 121.223 0.014 0.000 2.295 11 L HA -0.091 4.330 4.340 0.010 -0.075 0.233 11 L C -0.537 176.341 176.870 0.013 0.000 1.227 11 L CA 0.488 55.337 54.840 0.014 0.000 0.815 11 L CB -0.620 41.452 42.059 0.021 0.000 1.111 11 L HN -0.607 7.633 8.230 0.016 0.000 0.613 12 I N -7.521 113.058 120.570 0.014 0.000 2.478 12 I HA 0.215 4.392 4.170 0.012 0.000 0.287 12 I C -0.470 175.659 176.117 0.019 0.000 1.042 12 I CA -1.670 59.638 61.300 0.013 0.000 1.067 12 I CB 1.560 39.564 38.000 0.007 0.000 1.233 12 I HN -0.293 8.109 8.210 0.016 -0.183 0.431 13 R N 5.851 126.363 120.500 0.019 0.000 2.285 13 R HA -0.238 4.120 4.340 0.031 0.000 0.213 13 R C 1.168 177.480 176.300 0.020 0.000 1.068 13 R CA 1.891 58.005 56.100 0.022 0.000 1.004 13 R CB -0.816 29.494 30.300 0.016 0.000 0.873 13 R HN 0.601 8.880 8.270 0.016 0.000 0.467 14 S N -0.221 115.488 115.700 0.014 0.000 2.433 14 S HA -0.270 4.204 4.470 0.007 0.000 0.283 14 S C 0.634 175.240 174.600 0.010 0.000 1.059 14 S CA 2.714 60.919 58.200 0.009 0.000 1.483 14 S CB -0.068 63.134 63.200 0.003 0.000 1.307 14 S HN 0.263 8.515 8.310 0.012 0.065 0.447 15 R N -4.453 116.052 120.500 0.008 0.000 2.512 15 R HA 0.093 4.449 4.340 0.026 0.000 0.191 15 R C -2.048 174.249 176.300 -0.005 0.000 0.622 15 R CA 0.141 56.244 56.100 0.005 0.000 0.844 15 R CB -0.047 30.244 30.300 -0.016 0.000 1.228 15 R HN 0.155 8.429 8.270 0.006 0.000 0.587 16 S N -1.255 114.448 115.700 0.005 0.000 2.552 16 S HA 0.174 4.621 4.470 -0.038 0.000 0.183 16 S C -2.294 172.299 174.600 -0.011 0.000 0.841 16 S CA 0.344 58.530 58.200 -0.023 0.000 1.048 16 S CB 0.886 64.057 63.200 -0.047 0.000 1.714 16 S HN -0.160 8.160 8.310 0.017 0.000 0.488 17 N N -0.708 118.009 118.700 0.029 0.000 2.815 17 N HA 0.136 4.883 4.740 0.010 0.000 0.253 17 N C -2.289 173.264 175.510 0.072 0.000 1.202 17 N CA 0.085 53.153 53.050 0.031 0.000 0.925 17 N CB 2.831 41.330 38.487 0.020 0.000 1.622 17 N HN -0.446 7.971 8.380 0.063 0.000 0.497 18 c N -0.144 118.496 118.600 0.066 0.000 2.456 18 c HA 0.792 5.619 4.570 0.114 -0.189 0.325 18 c C -1.404 172.722 174.090 0.060 0.000 1.217 18 c CA -3.738 52.644 56.329 0.090 0.000 1.687 18 c CB 0.797 43.372 42.510 0.108 0.000 2.270 18 c HN 0.457 8.712 8.230 0.042 0.000 0.499 19 P HA 0.015 4.461 4.420 0.043 0.000 0.323 19 P C -1.445 175.883 177.300 0.047 0.000 1.319 19 P CA -0.542 62.588 63.100 0.050 0.000 0.741 19 P CB 1.068 32.801 31.700 0.055 0.000 1.545 20 K N -2.492 117.940 120.400 0.052 0.000 2.205 20 K HA -0.075 4.269 4.320 0.041 0.000 0.279 20 K C 0.508 177.142 176.600 0.057 0.000 1.027 20 K CA 0.113 56.430 56.287 0.051 0.000 0.932 20 K CB -0.457 32.075 32.500 0.054 0.000 1.032 20 K HN -0.197 8.088 8.250 0.059 0.000 0.466 21 G N 4.594 113.421 108.800 0.044 0.000 2.386 21 G HA2 -0.407 3.571 3.960 0.029 0.000 0.295 21 G HA3 -0.407 3.589 3.960 0.060 0.000 0.295 21 G C -1.156 173.740 174.900 -0.006 0.000 0.979 21 G CA 0.799 45.921 45.100 0.037 0.000 1.193 21 G HN 0.427 8.740 8.290 0.039 0.000 0.508 22 K N -1.182 119.215 120.400 -0.006 0.000 2.400 22 K HA 0.162 4.444 4.320 -0.138 -0.045 0.249 22 K C -1.515 175.087 176.600 0.003 0.000 1.069 22 K CA -2.105 54.163 56.287 -0.032 0.000 0.965 22 K CB 1.857 34.377 32.500 0.032 0.000 1.365 22 K HN -0.606 7.656 8.250 0.019 0.000 0.539 23 V N -6.535 113.418 119.914 0.064 0.000 2.739 23 V HA 0.198 4.367 4.120 0.082 0.000 0.293 23 V C -1.622 174.553 176.094 0.136 0.000 1.199 23 V CA -1.328 61.020 62.300 0.081 0.000 0.931 23 V CB 1.947 33.775 31.823 0.009 0.000 1.052 23 V HN -0.083 8.077 8.190 0.107 0.094 0.441 24 W N 8.864 130.123 121.300 -0.068 0.000 2.034 24 W HA 0.188 4.956 4.660 -0.015 -0.118 0.357 24 W C -2.009 174.245 176.519 -0.442 0.000 1.326 24 W CA 0.040 57.305 57.345 -0.135 0.000 1.318 24 W CB 1.159 30.579 29.460 -0.068 0.000 1.193 24 W HN 0.262 8.608 8.180 0.277 0.000 0.620 25 N N 0.525 118.215 118.700 -1.683 0.000 3.204 25 N HA 0.193 4.354 4.740 -0.965 0.000 0.285 25 N C 1.206 175.818 175.510 -1.497 0.000 1.536 25 N CA -0.911 51.217 53.050 -1.536 0.000 0.832 25 N CB 1.912 39.156 38.487 -2.072 0.000 1.645 25 N HN 0.232 7.185 8.380 -2.220 0.094 0.586 26 G N -0.208 108.183 108.800 -0.681 0.000 2.745 26 G HA2 -0.276 3.615 3.960 -0.114 0.000 0.225 26 G HA3 -0.276 3.543 3.960 -0.235 0.000 0.225 26 G C -0.329 174.484 174.900 -0.144 0.000 1.108 26 G CA 2.476 47.394 45.100 -0.303 0.000 0.749 26 G HN 0.366 8.314 8.290 -0.569 0.000 0.625 27 F N -1.124 118.313 119.950 -0.853 0.000 2.457 27 F HA 0.120 4.467 4.527 -0.299 0.000 0.384 27 F C -2.393 172.980 175.800 -0.712 0.000 1.464 27 F CA -1.214 56.425 58.000 -0.601 0.000 1.060 27 F CB 0.708 39.655 39.000 -0.089 0.000 1.699 27 F HN -0.612 7.217 8.300 -0.728 0.035 0.497 28 D N -1.144 118.357 120.400 -1.498 0.000 2.722 28 D HA 0.187 4.927 4.640 0.167 0.000 0.231 28 D C -2.747 173.690 176.300 0.227 0.000 1.218 28 D CA -0.057 53.830 54.000 -0.189 0.000 0.753 28 D CB 4.552 45.481 40.800 0.216 0.000 1.471 28 D HN -0.473 5.955 8.370 -3.236 0.000 0.455 29 c N 1.566 120.498 118.600 0.553 0.000 2.250 29 c HA 0.117 5.049 4.570 0.603 0.000 0.319 29 c C -1.755 172.534 174.090 0.331 0.000 1.124 29 c CA -0.452 56.191 56.329 0.522 0.000 1.527 29 c CB -1.394 41.361 42.510 0.408 0.000 2.001 29 c HN 0.636 9.121 8.230 0.424 0.000 0.435 30 K N 5.210 125.858 120.400 0.414 0.000 2.578 30 K HA 0.147 4.524 4.320 0.095 0.000 0.269 30 K C -1.957 174.724 176.600 0.135 0.000 0.941 30 K CA -0.522 55.867 56.287 0.171 0.000 0.847 30 K CB 4.273 36.729 32.500 -0.074 0.000 1.397 30 K HN -0.325 8.208 8.250 0.625 0.091 0.422 31 S N 2.800 118.415 115.700 -0.142 0.000 2.587 31 S HA -0.106 4.150 4.470 -0.302 0.033 0.257 31 S C 0.486 174.843 174.600 -0.405 0.000 1.397 31 S CA 0.555 58.467 58.200 -0.480 0.000 0.983 31 S CB 0.509 62.962 63.200 -1.244 0.000 0.885 31 S HN 0.418 8.654 8.310 -0.124 0.000 0.556 32 P HA -0.078 4.417 4.420 0.125 0.000 0.228 32 P C 0.410 177.701 177.300 -0.013 0.000 1.151 32 P CA 1.294 64.331 63.100 -0.105 0.000 0.770 32 P CB 0.065 31.738 31.700 -0.044 0.000 0.786 33 F N -4.742 115.221 119.950 0.022 0.000 2.408 33 F HA -0.149 4.370 4.527 -0.013 0.000 0.300 33 F C 0.396 176.131 175.800 -0.108 0.000 1.090 33 F CA -0.626 57.356 58.000 -0.030 0.000 1.427 33 F CB -1.971 37.012 39.000 -0.030 0.000 1.070 33 F HN -0.099 7.392 8.300 -1.234 0.069 0.549 34 A N -2.507 120.217 122.820 -0.160 0.000 2.855 34 A HA 0.220 4.375 4.320 -0.274 0.000 0.301 34 A C -1.674 175.345 177.584 -0.941 0.000 1.076 34 A CA -0.314 51.435 52.037 -0.479 0.000 1.004 34 A CB -0.217 18.425 19.000 -0.596 0.000 1.152 34 A HN -0.324 7.533 8.150 -0.215 0.164 0.531 35 F N -1.842 118.091 119.950 -0.028 0.000 2.429 35 F HA 0.063 4.556 4.527 -0.058 0.000 0.358 35 F C -1.327 174.456 175.800 -0.028 0.000 1.341 35 F CA -0.451 57.517 58.000 -0.052 0.000 1.012 35 F CB 0.647 39.593 39.000 -0.091 0.000 1.483 35 F HN -0.410 7.809 8.300 -0.031 0.062 0.491 36 S N 0.000 115.765 115.700 0.109 0.000 2.498 36 S HA 0.000 4.522 4.470 0.087 0.000 0.327 36 S CA 0.000 58.249 58.200 0.082 0.000 1.107 36 S CB 0.000 63.248 63.200 0.081 0.000 0.593 36 S HN 0.000 8.342 8.310 0.053 0.000 0.517