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 1zmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcScRLVFcR RTELRVGNcL IGGVSFTYcc T 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.044 176.094 -0.083 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 2 c N 2.827 121.368 118.600 -0.098 0.000 2.634 2 c HA 0.991 5.557 4.570 -0.007 0.000 0.313 2 c C 0.244 174.255 174.090 -0.132 0.000 1.198 2 c CA -0.542 55.644 56.329 -0.239 0.000 1.605 2 c CB 1.656 43.888 42.510 -0.463 0.000 2.196 2 c HN 1.138 nan 8.230 nan 0.000 0.486 3 S N 0.201 115.800 115.700 -0.168 0.000 2.556 3 S HA 0.639 5.104 4.470 -0.007 0.000 0.271 3 S C -1.146 173.502 174.600 0.080 0.000 1.135 3 S CA -0.561 57.639 58.200 -0.001 0.000 0.858 3 S CB 0.751 63.954 63.200 0.004 0.000 1.114 3 S HN 0.812 nan 8.310 nan 0.000 0.468 4 c N 2.787 121.468 118.600 0.136 0.000 2.303 4 c HA 0.651 5.217 4.570 -0.007 0.000 0.341 4 c C 0.581 174.830 174.090 0.265 0.000 1.244 4 c CA -0.631 55.796 56.329 0.163 0.000 1.765 4 c CB -0.957 41.450 42.510 -0.171 0.000 2.379 4 c HN 0.755 nan 8.230 nan 0.000 0.530 5 R N 2.786 123.492 120.500 0.343 0.000 2.637 5 R HA 0.405 4.741 4.340 -0.007 0.000 0.291 5 R C 0.398 176.831 176.300 0.221 0.000 0.963 5 R CA -0.749 55.519 56.100 0.279 0.000 0.901 5 R CB 1.432 31.817 30.300 0.141 0.000 1.160 5 R HN 0.666 nan 8.270 nan 0.000 0.457 6 L N 1.264 122.511 121.223 0.040 0.000 2.217 6 L HA -0.084 4.252 4.340 -0.007 0.000 0.211 6 L C 1.256 177.979 176.870 -0.244 0.000 1.107 6 L CA 1.008 55.695 54.840 -0.254 0.000 0.783 6 L CB 0.032 41.940 42.059 -0.252 0.000 0.919 6 L HN 0.450 nan 8.230 nan 0.000 0.442 7 V N -2.824 116.964 119.914 -0.210 0.000 4.213 7 V HA 0.218 4.334 4.120 -0.007 0.000 0.179 7 V C -0.028 175.810 176.094 -0.428 0.000 1.148 7 V CA -0.240 61.797 62.300 -0.439 0.000 1.346 7 V CB 0.111 31.603 31.823 -0.551 0.000 1.703 7 V HN -0.116 nan 8.190 nan 0.000 0.525 8 F N -0.689 119.266 119.950 0.008 0.000 2.556 8 F HA 0.564 5.087 4.527 -0.006 0.000 0.327 8 F C 0.201 176.011 175.800 0.017 0.000 1.059 8 F CA -0.907 57.101 58.000 0.012 0.000 0.953 8 F CB 1.173 40.176 39.000 0.005 0.000 1.227 8 F HN 0.175 nan 8.300 nan 0.000 0.478 9 c N 1.642 120.381 118.600 0.232 0.000 2.657 9 c HA 0.275 4.841 4.570 -0.007 0.000 0.404 9 c C 0.926 175.076 174.090 0.099 0.000 1.291 9 c CA -0.784 55.615 56.329 0.117 0.000 2.218 9 c CB -0.028 42.524 42.510 0.069 0.000 2.687 9 c HN 0.748 nan 8.230 nan 0.000 0.634 10 R N 0.772 121.306 120.500 0.058 0.000 2.774 10 R HA 0.105 4.441 4.340 -0.007 0.000 0.269 10 R C 1.698 178.007 176.300 0.015 0.000 1.068 10 R CA -0.287 55.836 56.100 0.039 0.000 1.180 10 R CB 0.365 30.680 30.300 0.025 0.000 1.077 10 R HN 0.707 nan 8.270 nan 0.000 0.513 11 R N 0.443 120.945 120.500 0.004 0.000 2.127 11 R HA -0.129 4.207 4.340 -0.007 0.000 0.238 11 R C 1.331 177.625 176.300 -0.011 0.000 1.134 11 R CA 2.092 58.186 56.100 -0.011 0.000 0.975 11 R CB -0.201 30.091 30.300 -0.013 0.000 0.865 11 R HN 0.782 nan 8.270 nan 0.000 0.447 12 T N -2.274 112.276 114.554 -0.007 0.000 3.148 12 T HA 0.128 4.474 4.350 -0.007 0.000 0.253 12 T C 0.084 174.775 174.700 -0.015 0.000 1.134 12 T CA 0.045 62.139 62.100 -0.010 0.000 1.051 12 T CB 0.018 68.881 68.868 -0.009 0.000 0.959 12 T HN 0.283 nan 8.240 nan 0.000 0.525 13 E N 0.402 120.594 120.200 -0.014 0.000 2.263 13 E HA 0.689 5.035 4.350 -0.007 0.000 0.264 13 E C -0.985 175.604 176.600 -0.019 0.000 0.923 13 E CA -0.979 55.407 56.400 -0.023 0.000 0.802 13 E CB 2.053 31.738 29.700 -0.026 0.000 1.228 13 E HN 0.197 nan 8.360 nan 0.000 0.417 14 L N 1.159 122.366 121.223 -0.027 0.000 2.342 14 L HA 0.516 4.852 4.340 -0.007 0.000 0.271 14 L C 0.065 176.925 176.870 -0.017 0.000 1.008 14 L CA -0.965 53.866 54.840 -0.015 0.000 0.818 14 L CB 1.697 43.748 42.059 -0.013 0.000 1.296 14 L HN 0.374 nan 8.230 nan 0.000 0.427 15 R N 1.361 121.868 120.500 0.012 0.000 2.296 15 R HA 0.240 4.576 4.340 -0.007 0.000 0.323 15 R C -0.170 176.153 176.300 0.039 0.000 1.067 15 R CA -0.148 55.972 56.100 0.034 0.000 0.946 15 R CB 0.922 31.259 30.300 0.061 0.000 0.991 15 R HN 0.562 nan 8.270 nan 0.000 0.448 16 V N 3.712 123.657 119.914 0.052 0.000 3.431 16 V HA 0.326 4.441 4.120 -0.007 0.000 0.253 16 V C 0.973 177.169 176.094 0.170 0.000 1.184 16 V CA 1.128 63.487 62.300 0.099 0.000 1.104 16 V CB 0.609 32.478 31.823 0.078 0.000 0.799 16 V HN 1.041 nan 8.190 nan 0.000 0.462 17 G N -0.370 108.559 108.800 0.215 0.000 2.435 17 G HA2 0.249 4.205 3.960 -0.007 0.000 0.228 17 G HA3 0.249 4.205 3.960 -0.007 0.000 0.228 17 G C -1.943 173.068 174.900 0.184 0.000 1.198 17 G CA -0.478 44.729 45.100 0.179 0.000 0.948 17 G HN 0.116 nan 8.290 nan 0.000 0.487 18 N N -1.208 117.566 118.700 0.123 0.000 2.405 18 N HA 0.692 5.428 4.740 -0.007 0.000 0.285 18 N C -1.171 174.372 175.510 0.054 0.000 1.262 18 N CA -0.148 52.973 53.050 0.118 0.000 0.773 18 N CB 1.862 40.398 38.487 0.081 0.000 1.490 18 N HN 0.734 nan 8.380 nan 0.000 0.486 19 c N 0.463 119.128 118.600 0.109 0.000 2.614 19 c HA 0.671 5.237 4.570 -0.007 0.000 0.320 19 c C -0.425 173.740 174.090 0.125 0.000 1.200 19 c CA -0.770 55.573 56.329 0.023 0.000 1.700 19 c CB 0.917 43.371 42.510 -0.093 0.000 2.275 19 c HN 0.658 nan 8.230 nan 0.000 0.492 20 L N 2.945 124.195 121.223 0.045 0.000 2.372 20 L HA 0.757 5.093 4.340 -0.007 0.000 0.273 20 L C -1.061 175.836 176.870 0.044 0.000 0.989 20 L CA -0.136 54.763 54.840 0.097 0.000 0.841 20 L CB 0.462 42.551 42.059 0.050 0.000 1.225 20 L HN 0.693 nan 8.230 nan 0.000 0.414 21 I N 5.015 125.658 120.570 0.122 0.000 2.478 21 I HA 0.465 4.631 4.170 -0.007 0.000 0.287 21 I C 0.961 177.158 176.117 0.133 0.000 1.042 21 I CA -0.726 60.603 61.300 0.049 0.000 1.067 21 I CB 1.971 39.891 38.000 -0.133 0.000 1.233 21 I HN 0.762 nan 8.210 nan 0.000 0.431 22 G N 4.176 113.016 108.800 0.067 0.000 2.341 22 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.292 22 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.292 22 G C 1.042 175.981 174.900 0.065 0.000 1.021 22 G CA 0.762 45.899 45.100 0.062 0.000 0.905 22 G HN 1.584 nan 8.290 nan 0.000 0.508 23 G N -3.257 105.580 108.800 0.062 0.000 2.234 23 G HA2 -0.101 3.855 3.960 -0.007 0.000 0.260 23 G HA3 -0.101 3.855 3.960 -0.007 0.000 0.260 23 G C 0.508 175.441 174.900 0.055 0.000 0.987 23 G CA 0.624 45.752 45.100 0.047 0.000 0.625 23 G HN 1.679 nan 8.290 nan 0.000 0.532 24 V N 1.598 121.571 119.914 0.098 0.000 2.481 24 V HA 0.634 4.750 4.120 -0.007 0.000 0.286 24 V C 0.635 176.806 176.094 0.128 0.000 1.042 24 V CA -0.131 62.199 62.300 0.050 0.000 0.928 24 V CB 1.730 33.552 31.823 -0.002 0.000 0.986 24 V HN 0.318 nan 8.190 nan 0.000 0.462 25 S N 4.327 120.028 115.700 0.000 0.000 2.525 25 S HA 0.747 5.213 4.470 -0.007 0.000 0.278 25 S C -0.742 173.831 174.600 -0.045 0.000 1.234 25 S CA -0.216 58.031 58.200 0.078 0.000 1.058 25 S CB 0.517 63.733 63.200 0.027 0.000 0.983 25 S HN 0.431 nan 8.310 nan 0.000 0.495 26 F N 0.410 120.364 119.950 0.006 0.000 2.611 26 F HA 0.467 4.994 4.527 -0.000 0.000 0.324 26 F C 0.747 176.573 175.800 0.043 0.000 1.061 26 F CA -0.930 57.081 58.000 0.019 0.000 0.954 26 F CB 1.263 40.285 39.000 0.037 0.000 1.301 26 F HN 0.263 nan 8.300 nan 0.000 0.482 27 T N 0.845 115.543 114.554 0.239 0.000 2.845 27 T HA 0.204 4.550 4.350 -0.007 0.000 0.288 27 T C -1.277 173.580 174.700 0.261 0.000 0.980 27 T CA -0.233 61.987 62.100 0.200 0.000 1.071 27 T CB 0.288 69.237 68.868 0.135 0.000 0.941 27 T HN 0.444 nan 8.240 nan 0.000 0.487 28 Y N 2.537 122.889 120.300 0.086 0.000 2.367 28 Y HA 0.437 4.983 4.550 -0.007 0.000 0.342 28 Y C -0.429 175.502 175.900 0.051 0.000 0.979 28 Y CA -0.835 57.299 58.100 0.057 0.000 1.161 28 Y CB 0.339 38.820 38.460 0.034 0.000 1.155 28 Y HN 0.630 nan 8.280 nan 0.000 0.503 29 c N 5.448 123.901 118.600 -0.245 0.000 2.379 29 c HA 0.634 5.200 4.570 -0.007 0.000 0.323 29 c C -0.628 173.266 174.090 -0.326 0.000 1.262 29 c CA -0.940 55.273 56.329 -0.194 0.000 1.581 29 c CB -0.281 42.192 42.510 -0.062 0.000 2.221 29 c HN 0.925 nan 8.230 nan 0.000 0.497 30 c N 2.404 120.861 118.600 -0.238 0.000 2.563 30 c HA 0.724 5.290 4.570 -0.007 0.000 0.314 30 c C 0.955 174.984 174.090 -0.102 0.000 1.199 30 c CA -0.472 55.736 56.329 -0.201 0.000 1.564 30 c CB 1.419 43.812 42.510 -0.195 0.000 2.173 30 c HN 1.033 nan 8.230 nan 0.000 0.485 31 T N 0.000 114.508 114.554 -0.077 0.000 3.816 31 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 31 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 31 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 31 T HN 0.000 nan 8.240 nan 0.000 0.658