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 2l4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLSRGKKWTE KLARFQRSSA KKKR 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 P HA 0.000 4.433 4.420 0.021 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.709 31.700 0.016 0.000 0.726 2 L N -2.956 118.282 121.223 0.024 0.000 2.818 2 L HA 0.508 4.876 4.340 0.046 0.000 0.243 2 L C 0.636 177.518 176.870 0.020 0.000 1.185 2 L CA 0.666 55.526 54.840 0.032 0.000 0.988 2 L CB -0.115 41.963 42.059 0.031 0.000 1.292 2 L HN -0.243 7.998 8.230 0.019 0.000 0.519 3 S N 2.529 118.236 115.700 0.011 0.000 2.720 3 S HA -0.079 4.388 4.470 -0.004 0.000 0.222 3 S C 0.328 174.919 174.600 -0.016 0.000 0.958 3 S CA 1.832 60.031 58.200 -0.003 0.000 0.943 3 S CB -0.656 62.542 63.200 -0.004 0.000 0.779 3 S HN 0.202 8.434 8.310 0.014 0.086 0.526 4 R N -0.541 119.955 120.500 -0.007 0.000 2.257 4 R HA 0.160 4.457 4.340 -0.072 0.000 0.195 4 R C 0.524 176.785 176.300 -0.064 0.000 0.921 4 R CA 0.039 56.117 56.100 -0.035 0.000 1.069 4 R CB 0.894 31.209 30.300 0.025 0.000 1.115 4 R HN -0.614 7.480 8.270 0.015 0.185 0.571 5 G N 1.857 110.668 108.800 0.018 0.000 2.303 5 G HA2 -0.206 3.793 3.960 0.065 0.000 0.260 5 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.260 5 G C 0.429 175.476 174.900 0.245 0.000 1.106 5 G CA -0.108 45.026 45.100 0.058 0.000 0.900 5 G HN -0.310 7.889 8.290 0.037 0.113 0.495 6 K N -0.784 119.779 120.400 0.272 0.000 2.442 6 K HA -0.386 4.358 4.320 0.707 0.000 0.199 6 K C 1.100 177.852 176.600 0.254 0.000 1.044 6 K CA 2.204 58.713 56.287 0.370 0.000 0.941 6 K CB -0.718 31.882 32.500 0.167 0.000 0.759 6 K HN 0.309 8.658 8.250 0.165 0.000 0.472 7 K N -2.086 118.434 120.400 0.201 0.000 2.286 7 K HA -0.345 4.014 4.320 0.065 0.000 0.203 7 K C 1.456 178.150 176.600 0.156 0.000 1.045 7 K CA 2.592 58.954 56.287 0.126 0.000 0.935 7 K CB -1.605 30.957 32.500 0.104 0.000 0.737 7 K HN -0.113 8.170 8.250 0.187 0.080 0.460 8 W N -3.013 118.282 121.300 -0.007 0.000 2.443 8 W HA -0.063 4.613 4.660 0.027 0.000 0.296 8 W C 1.040 177.526 176.519 -0.055 0.000 1.202 8 W CA 0.346 57.696 57.345 0.008 0.000 1.312 8 W CB -1.090 28.394 29.460 0.041 0.000 1.120 8 W HN 0.215 8.532 8.180 0.538 0.185 0.536 9 T N 4.289 118.340 114.554 -0.838 0.000 2.822 9 T HA -0.556 2.785 4.350 -1.682 0.000 0.270 9 T C 1.026 175.346 174.700 -0.632 0.000 1.064 9 T CA 4.978 66.464 62.100 -1.024 0.000 1.131 9 T CB -0.546 68.025 68.868 -0.496 0.000 0.858 9 T HN -0.056 7.934 8.240 -0.191 0.135 0.483 10 E N 1.637 121.631 120.200 -0.343 0.000 2.130 10 E HA -0.271 3.949 4.350 -0.216 0.000 0.196 10 E C 1.338 177.761 176.600 -0.295 0.000 0.998 10 E CA 2.736 58.996 56.400 -0.233 0.000 0.806 10 E CB -0.715 28.926 29.700 -0.099 0.000 0.738 10 E HN -0.366 7.706 8.360 -0.228 0.151 0.459 11 K N -3.304 116.885 120.400 -0.350 0.000 2.228 11 K HA -0.149 4.109 4.320 -0.104 0.000 0.202 11 K C 1.247 177.183 176.600 -1.106 0.000 1.051 11 K CA 1.808 57.914 56.287 -0.301 0.000 0.960 11 K CB 0.309 32.872 32.500 0.104 0.000 0.743 11 K HN 0.301 8.188 8.250 -0.326 0.168 0.458 12 L N -3.866 116.316 121.223 -1.736 0.000 2.354 12 L HA 0.215 2.466 4.340 -3.648 -0.100 0.212 12 L C 2.140 178.447 176.870 -0.938 0.000 1.091 12 L CA 1.317 54.792 54.840 -2.276 0.000 0.828 12 L CB -0.167 40.728 42.059 -1.941 0.000 0.973 12 L HN -0.447 6.853 8.230 -1.256 0.177 0.461 13 A N 0.220 122.638 122.820 -0.670 0.000 2.131 13 A HA -0.296 3.829 4.320 -0.325 0.000 0.220 13 A C 0.347 177.763 177.584 -0.280 0.000 1.158 13 A CA 2.894 54.706 52.037 -0.374 0.000 0.665 13 A CB -0.493 18.339 19.000 -0.279 0.000 0.795 13 A HN 1.009 8.482 8.150 -0.737 0.234 0.460 14 R N -7.668 112.636 120.500 -0.327 0.000 2.344 14 R HA 0.047 4.321 4.340 -0.110 0.000 0.209 14 R C 0.390 176.658 176.300 -0.052 0.000 0.886 14 R CA 1.543 57.552 56.100 -0.152 0.000 1.040 14 R CB 0.814 31.058 30.300 -0.092 0.000 1.114 14 R HN -0.183 7.676 8.270 -0.521 0.098 0.547 15 F N -4.901 114.989 119.950 -0.099 0.000 2.619 15 F HA 0.449 4.942 4.527 -0.057 0.000 0.281 15 F C 0.976 176.728 175.800 -0.081 0.000 1.065 15 F CA -0.959 56.994 58.000 -0.078 0.000 1.304 15 F CB -0.278 38.680 39.000 -0.070 0.000 1.059 15 F HN -0.887 6.865 8.300 -0.621 0.176 0.648 16 Q N 1.539 121.357 119.800 0.031 0.000 2.376 16 Q HA -0.348 4.160 4.340 0.281 0.000 0.211 16 Q C 2.150 178.166 176.000 0.027 0.000 0.986 16 Q CA 3.244 59.086 55.803 0.066 0.000 0.886 16 Q CB -0.700 27.930 28.738 -0.180 0.000 0.927 16 Q HN 0.244 7.958 8.270 -0.650 0.167 0.457 17 R N -0.967 119.531 120.500 -0.004 0.000 2.178 17 R HA -0.488 3.834 4.340 -0.030 0.000 0.257 17 R C 2.222 178.532 176.300 0.016 0.000 1.163 17 R CA 3.057 59.154 56.100 -0.006 0.000 0.981 17 R CB -1.439 28.860 30.300 -0.001 0.000 0.878 17 R HN -0.426 7.752 8.270 -0.029 0.075 0.454 18 S N -1.179 114.548 115.700 0.045 0.000 2.421 18 S HA -0.361 4.126 4.470 0.029 0.000 0.239 18 S C 1.020 175.635 174.600 0.025 0.000 1.054 18 S CA 3.449 61.671 58.200 0.038 0.000 1.035 18 S CB -0.011 63.221 63.200 0.053 0.000 0.840 18 S HN -0.393 7.929 8.310 0.075 0.034 0.475 19 S N -2.242 113.472 115.700 0.023 0.000 2.628 19 S HA 0.065 4.542 4.470 0.012 0.000 0.246 19 S C 0.341 174.941 174.600 0.001 0.000 1.062 19 S CA 0.319 58.528 58.200 0.014 0.000 1.028 19 S CB 1.059 64.272 63.200 0.021 0.000 0.985 19 S HN 0.050 8.222 8.310 0.028 0.155 0.551 20 A N 2.782 125.596 122.820 -0.009 0.000 1.978 20 A HA -0.183 4.120 4.320 -0.028 0.000 0.220 20 A C 0.722 178.294 177.584 -0.020 0.000 1.170 20 A CA 2.409 54.430 52.037 -0.026 0.000 0.636 20 A CB 0.103 19.073 19.000 -0.050 0.000 0.810 20 A HN -0.341 7.594 8.150 -0.005 0.212 0.448 21 K N -3.121 117.271 120.400 -0.013 0.000 2.877 21 K HA 0.202 4.515 4.320 -0.012 0.000 0.176 21 K C -0.893 175.705 176.600 -0.004 0.000 1.075 21 K CA -0.759 55.522 56.287 -0.010 0.000 0.939 21 K CB -1.096 31.397 32.500 -0.012 0.000 1.237 21 K HN -0.606 7.615 8.250 -0.009 0.024 0.607 22 K N 0.671 121.070 120.400 -0.003 0.000 2.365 22 K HA -0.218 4.104 4.320 0.003 0.000 0.199 22 K C -0.586 176.014 176.600 -0.000 0.000 1.045 22 K CA 1.693 57.980 56.287 0.001 0.000 0.962 22 K CB 0.319 32.820 32.500 0.002 0.000 0.759 22 K HN -0.012 8.235 8.250 -0.004 0.000 0.469 23 K N -2.775 117.624 120.400 -0.002 0.000 3.253 23 K HA 0.218 4.537 4.320 -0.001 0.000 0.174 23 K C -0.888 175.710 176.600 -0.003 0.000 1.071 23 K CA -0.674 55.612 56.287 -0.002 0.000 0.836 23 K CB -0.399 32.100 32.500 -0.002 0.000 0.922 23 K HN -0.171 8.022 8.250 -0.004 0.055 0.565 24 R N 0.000 120.498 120.500 -0.004 0.000 2.786 24 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 24 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 24 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 24 R HN 0.000 8.268 8.270 -0.003 0.000 0.535