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 1ymz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLPPGWERR TDVEXGKVYY FNVRTLTTTW ERPTIILE 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 M HA 0.000 4.424 4.480 -0.094 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 P HA 0.328 4.719 4.420 -0.048 0.000 0.276 2 P C -1.716 175.517 177.300 -0.112 0.000 1.244 2 P CA -0.630 62.427 63.100 -0.071 0.000 0.801 2 P CB 0.750 32.422 31.700 -0.047 0.000 1.006 3 L N -2.512 118.671 121.223 -0.067 0.000 2.283 3 L HA 0.491 4.700 4.340 -0.219 0.000 0.281 3 L C -1.497 175.394 176.870 0.035 0.000 1.033 3 L CA -3.025 51.775 54.840 -0.068 0.000 0.848 3 L CB -0.579 41.490 42.059 0.016 0.000 1.226 3 L HN -0.179 8.034 8.230 -0.028 0.000 0.429 4 P HA 0.170 4.644 4.420 0.090 0.000 0.271 4 P C -2.140 175.313 177.300 0.255 0.000 1.218 4 P CA -1.748 61.440 63.100 0.146 0.000 0.780 4 P CB -0.594 31.200 31.700 0.157 0.000 0.901 5 P HA -0.133 4.362 4.420 0.125 0.000 0.260 5 P C -0.098 177.280 177.300 0.129 0.000 1.172 5 P CA 0.849 64.027 63.100 0.130 0.000 0.760 5 P CB 0.038 31.785 31.700 0.078 0.000 0.773 6 G N 0.231 109.092 108.800 0.101 0.000 2.138 6 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.193 6 G HA3 -0.304 3.624 3.960 -0.053 0.000 0.193 6 G C -1.337 173.504 174.900 -0.098 0.000 0.998 6 G CA -0.390 44.707 45.100 -0.004 0.000 0.668 6 G HN 0.320 8.677 8.290 0.112 0.000 0.516 7 W N -1.649 119.685 121.300 0.057 0.000 2.656 7 W HA 0.440 5.309 4.660 0.086 -0.158 0.327 7 W C -1.462 175.114 176.519 0.095 0.000 1.041 7 W CA -1.195 56.196 57.345 0.077 0.000 1.229 7 W CB 2.983 32.478 29.460 0.058 0.000 1.397 7 W HN -0.789 7.566 8.180 0.291 0.000 0.479 8 E N 2.523 122.959 120.200 0.394 0.000 2.340 8 E HA 0.323 4.793 4.350 0.199 0.000 0.273 8 E C -2.008 174.713 176.600 0.201 0.000 0.891 8 E CA -2.337 54.205 56.400 0.236 0.000 0.757 8 E CB 4.304 34.080 29.700 0.126 0.000 1.231 8 E HN 0.780 9.288 8.360 0.423 0.106 0.439 9 R N 4.262 124.778 120.500 0.027 0.000 2.437 9 R HA 0.705 5.002 4.340 -0.322 -0.150 0.310 9 R C -0.796 175.278 176.300 -0.378 0.000 0.955 9 R CA -1.277 54.682 56.100 -0.234 0.000 0.851 9 R CB 1.682 31.850 30.300 -0.220 0.000 1.161 9 R HN 0.226 8.513 8.270 0.027 0.000 0.446 10 R N 4.521 124.603 120.500 -0.695 0.000 2.670 10 R HA 0.439 4.523 4.340 -0.426 0.000 0.289 10 R C -1.278 174.577 176.300 -0.742 0.000 0.965 10 R CA -1.388 54.274 56.100 -0.730 0.000 0.899 10 R CB 3.665 33.414 30.300 -0.918 0.000 1.173 10 R HN 0.901 8.615 8.270 -0.927 0.000 0.456 11 T N 0.234 114.583 114.554 -0.342 0.000 2.837 11 T HA 0.636 5.125 4.350 -0.129 -0.216 0.285 11 T C -0.441 174.272 174.700 0.022 0.000 0.984 11 T CA -1.607 60.412 62.100 -0.135 0.000 1.049 11 T CB 1.147 69.975 68.868 -0.067 0.000 0.947 11 T HN 0.277 8.361 8.240 -0.261 0.000 0.472 12 D N 4.351 124.854 120.400 0.172 0.000 2.432 12 D HA 0.132 4.899 4.640 0.211 0.000 0.258 12 D C 1.783 178.160 176.300 0.127 0.000 1.146 12 D CA -1.305 52.826 54.000 0.218 0.000 1.015 12 D CB 2.227 43.210 40.800 0.305 0.000 1.107 12 D HN 0.578 8.956 8.370 0.197 0.110 0.529 13 V N 1.090 121.064 119.914 0.100 0.000 2.594 13 V HA -0.195 3.957 4.120 0.054 0.000 0.253 13 V C -0.134 176.000 176.094 0.068 0.000 1.069 13 V CA 2.216 64.556 62.300 0.067 0.000 1.082 13 V CB 0.117 31.970 31.823 0.051 0.000 0.680 13 V HN 0.205 8.458 8.190 0.105 0.000 0.469 17 K N 0.682 121.188 120.400 0.177 0.000 2.118 17 K HA 0.209 4.668 4.320 0.231 0.000 0.264 17 K C -1.577 175.196 176.600 0.288 0.000 1.000 17 K CA -0.567 55.895 56.287 0.293 0.000 0.929 17 K CB 1.537 34.306 32.500 0.449 0.000 1.021 17 K HN -0.666 7.637 8.250 0.185 0.059 0.463 18 V N 3.214 123.291 119.914 0.271 0.000 2.357 18 V HA 0.622 4.831 4.120 -0.177 -0.195 0.284 18 V C -1.051 174.899 176.094 -0.240 0.000 1.018 18 V CA -2.054 60.202 62.300 -0.072 0.000 0.841 18 V CB 1.541 33.254 31.823 -0.184 0.000 0.991 18 V HN 0.238 8.648 8.190 0.367 0.000 0.437 19 Y N 5.435 125.391 120.300 -0.573 0.000 2.420 19 Y HA 0.361 4.366 4.550 -0.908 0.000 0.334 19 Y C -2.634 172.908 175.900 -0.597 0.000 1.094 19 Y CA -3.425 54.142 58.100 -0.888 0.000 1.126 19 Y CB 1.344 39.075 38.460 -1.215 0.000 1.217 19 Y HN 0.786 8.626 8.280 -0.734 0.000 0.462 20 Y N -0.402 119.892 120.300 -0.011 0.000 2.331 20 Y HA 0.412 5.175 4.550 0.125 -0.138 0.338 20 Y C -1.480 174.620 175.900 0.333 0.000 0.992 20 Y CA -1.565 56.655 58.100 0.200 0.000 1.121 20 Y CB 1.556 40.181 38.460 0.276 0.000 1.184 20 Y HN 0.768 9.126 8.280 0.130 0.000 0.469 21 F N 5.493 125.582 119.950 0.233 0.000 2.375 21 F HA 0.754 5.514 4.527 0.008 -0.229 0.361 21 F C -1.667 173.969 175.800 -0.274 0.000 1.117 21 F CA -2.426 55.584 58.000 0.018 0.000 1.037 21 F CB 3.330 42.339 39.000 0.015 0.000 1.192 21 F HN 1.315 9.770 8.300 0.451 0.116 0.452 22 N N 8.729 126.773 118.700 -1.093 0.000 2.402 22 N HA 0.126 3.932 4.740 -1.782 -0.135 0.259 22 N C 0.594 175.547 175.510 -0.928 0.000 1.167 22 N CA -0.898 51.266 53.050 -1.478 0.000 0.949 22 N CB -0.318 37.213 38.487 -1.594 0.000 1.212 22 N HN 0.602 8.386 8.380 -0.994 0.000 0.493 23 V N 7.235 126.903 119.914 -0.411 0.000 2.759 23 V HA -0.256 4.046 4.120 0.303 0.000 0.256 23 V C 1.475 177.489 176.094 -0.134 0.000 1.080 23 V CA 2.285 64.575 62.300 -0.017 0.000 1.101 23 V CB -0.557 31.340 31.823 0.122 0.000 0.698 23 V HN 0.735 8.607 8.190 -0.367 0.098 0.477 24 R N -0.759 119.588 120.500 -0.254 0.000 2.075 24 R HA -0.167 4.111 4.340 -0.103 0.000 0.232 24 R C 0.922 177.114 176.300 -0.180 0.000 1.126 24 R CA 2.545 58.539 56.100 -0.177 0.000 0.963 24 R CB 0.223 30.419 30.300 -0.173 0.000 0.858 24 R HN -0.055 8.121 8.270 -0.387 -0.139 0.435 25 T N -6.143 108.243 114.554 -0.280 0.000 3.054 25 T HA 0.072 4.329 4.350 -0.155 0.000 0.255 25 T C -0.057 174.476 174.700 -0.278 0.000 1.035 25 T CA -0.734 61.227 62.100 -0.233 0.000 0.941 25 T CB 0.741 69.477 68.868 -0.220 0.000 1.026 25 T HN -0.584 7.628 8.240 -0.405 -0.214 0.533 26 L N -0.843 120.143 121.223 -0.396 0.000 3.634 26 L HA -0.420 3.552 4.340 -0.648 -0.020 0.423 26 L C -1.314 175.146 176.870 -0.682 0.000 1.253 26 L CA 0.934 55.497 54.840 -0.462 0.000 0.885 26 L CB -2.947 39.080 42.059 -0.054 0.000 1.789 26 L HN -0.257 7.550 8.230 -0.404 0.181 0.904 27 T N 2.217 116.234 114.554 -0.895 0.000 2.795 27 T HA 0.174 4.310 4.350 -0.356 0.000 0.282 27 T C -1.015 173.309 174.700 -0.626 0.000 0.980 27 T CA 0.145 61.900 62.100 -0.575 0.000 1.012 27 T CB 1.594 70.234 68.868 -0.381 0.000 0.936 27 T HN -0.341 7.296 8.240 -1.005 0.000 0.457 28 T N 9.617 124.031 114.554 -0.234 0.000 2.801 28 T HA 0.473 5.007 4.350 0.076 -0.139 0.306 28 T C -1.117 173.563 174.700 -0.033 0.000 1.020 28 T CA -0.406 61.686 62.100 -0.013 0.000 0.948 28 T CB 0.896 69.813 68.868 0.080 0.000 0.962 28 T HN 0.463 8.609 8.240 -0.157 0.000 0.465 29 T N 5.564 120.135 114.554 0.027 0.000 2.896 29 T HA 0.384 4.771 4.350 0.061 0.000 0.297 29 T C -1.808 172.939 174.700 0.079 0.000 1.108 29 T CA -2.069 60.080 62.100 0.080 0.000 1.004 29 T CB 2.980 71.963 68.868 0.192 0.000 1.159 29 T HN 0.826 9.139 8.240 0.121 0.000 0.499 30 W N 3.443 124.911 121.300 0.279 0.000 2.676 30 W HA 0.208 5.153 4.660 0.476 0.000 0.430 30 W C -1.202 175.450 176.519 0.222 0.000 0.690 30 W CA -1.081 56.454 57.345 0.316 0.000 2.297 30 W CB -0.397 29.187 29.460 0.206 0.000 1.361 30 W HN 0.314 8.753 8.180 0.432 0.000 0.800 31 E N 0.160 120.529 120.200 0.280 0.000 2.216 31 E HA 0.147 4.503 4.350 0.010 0.000 0.260 31 E C -0.767 175.576 176.600 -0.429 0.000 0.880 31 E CA -1.740 54.660 56.400 0.001 0.000 0.765 31 E CB 1.896 31.631 29.700 0.059 0.000 1.174 31 E HN -0.881 7.588 8.360 0.342 0.097 0.417 32 R N 6.653 126.761 120.500 -0.654 0.000 2.537 32 R HA -0.064 3.193 4.340 -1.805 0.000 0.281 32 R C -1.693 174.132 176.300 -0.791 0.000 0.988 32 R CA -0.888 54.627 56.100 -0.975 0.000 1.077 32 R CB -0.553 29.411 30.300 -0.560 0.000 0.932 32 R HN 0.242 8.279 8.270 -0.388 0.000 0.409 33 P HA -0.064 3.340 4.420 -1.693 0.000 0.257 33 P C -1.023 175.893 177.300 -0.640 0.000 1.189 33 P CA 0.343 62.738 63.100 -1.176 0.000 0.780 33 P CB 0.122 31.134 31.700 -1.147 0.000 0.772 34 T N 0.121 114.378 114.554 -0.495 0.000 2.788 34 T HA -0.020 4.182 4.350 -0.246 0.000 0.280 34 T C 0.711 175.289 174.700 -0.203 0.000 0.984 34 T CA -2.086 59.852 62.100 -0.271 0.000 0.972 34 T CB 1.596 70.358 68.868 -0.178 0.000 1.039 34 T HN -0.392 7.519 8.240 -0.548 0.000 0.530 35 I N 1.646 122.141 120.570 -0.125 0.000 2.593 35 I HA -0.309 3.811 4.170 -0.083 0.000 0.304 35 I C -0.197 175.891 176.117 -0.047 0.000 1.176 35 I CA 0.560 61.812 61.300 -0.079 0.000 1.533 35 I CB -1.960 36.007 38.000 -0.056 0.000 1.492 35 I HN 0.197 8.337 8.210 -0.115 0.000 0.704 36 I N 4.835 125.385 120.570 -0.034 0.000 8.673 36 I HA -0.330 3.871 4.170 0.050 0.000 0.126 36 I C -2.182 173.956 176.117 0.034 0.000 1.860 36 I CA 0.583 61.894 61.300 0.018 0.000 2.038 36 I CB 0.990 39.001 38.000 0.019 0.000 3.874 36 I HN -0.061 8.101 8.210 -0.057 0.014 0.169 37 L N 7.503 128.790 121.223 0.106 0.000 2.376 37 L HA 0.338 4.723 4.340 0.075 0.000 0.275 37 L C -2.213 174.723 176.870 0.109 0.000 0.987 37 L CA -0.666 54.251 54.840 0.128 0.000 0.828 37 L CB 2.284 44.498 42.059 0.258 0.000 1.249 37 L HN 0.052 8.370 8.230 0.148 0.000 0.409 38 E N 0.000 120.240 120.200 0.067 0.000 0.000 38 E HA 0.000 4.377 4.350 0.045 0.000 0.000 38 E CA 0.000 56.427 56.400 0.044 0.000 0.000 38 E CB 0.000 29.718 29.700 0.030 0.000 0.000 38 E HN 0.000 8.394 8.360 0.057 0.000 0.000