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 1fry_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGLRRLGRKI AHGVKKYGPT VLRIIRIAG 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 R HA 0.000 4.382 4.340 0.070 0.000 0.208 1 R C 0.000 176.322 176.300 0.037 0.000 0.893 1 R CA 0.000 56.128 56.100 0.047 0.000 0.921 1 R CB 0.000 30.324 30.300 0.040 0.000 0.687 2 G N -0.373 108.447 108.800 0.033 0.000 2.884 2 G HA2 0.024 3.996 3.960 0.021 0.000 0.198 2 G HA3 0.024 3.994 3.960 0.016 0.000 0.198 2 G C -0.409 174.508 174.900 0.028 0.000 1.083 2 G CA 0.007 45.121 45.100 0.024 0.000 0.740 2 G HN -0.302 8.006 8.290 0.030 0.000 0.690 3 L N 0.833 122.070 121.223 0.023 0.000 2.581 3 L HA -0.169 4.177 4.340 0.009 0.000 0.299 3 L C -0.518 176.371 176.870 0.032 0.000 1.261 3 L CA 0.790 55.639 54.840 0.015 0.000 0.866 3 L CB 0.531 42.589 42.059 -0.002 0.000 1.113 3 L HN -0.528 7.713 8.230 0.019 0.000 0.514 4 R N -2.377 118.135 120.500 0.021 0.000 2.481 4 R HA 0.194 4.805 4.340 0.052 -0.240 0.396 4 R C -1.303 175.005 176.300 0.013 0.000 0.950 4 R CA -0.538 55.580 56.100 0.030 0.000 1.095 4 R CB 0.745 31.063 30.300 0.029 0.000 1.472 4 R HN 0.165 8.441 8.270 0.010 0.000 0.628 5 R N -2.889 117.612 120.500 0.001 0.000 1.699 5 R HA -0.088 4.249 4.340 -0.004 0.000 0.038 5 R C -0.218 176.074 176.300 -0.013 0.000 0.814 5 R CA 1.022 57.119 56.100 -0.005 0.000 3.302 5 R CB -0.034 30.266 30.300 -0.001 0.000 0.898 5 R HN -0.122 8.145 8.270 -0.006 0.000 0.560 6 L N -1.108 120.107 121.223 -0.014 0.000 2.275 6 L HA -0.159 4.172 4.340 -0.015 0.000 0.215 6 L C 0.803 177.656 176.870 -0.029 0.000 1.119 6 L CA 2.010 56.839 54.840 -0.018 0.000 0.790 6 L CB 0.034 42.084 42.059 -0.015 0.000 0.919 6 L HN -0.060 8.164 8.230 -0.011 0.000 0.443 7 G N -3.145 105.631 108.800 -0.041 0.000 4.187 7 G HA2 -0.092 3.836 3.960 -0.053 0.000 0.174 7 G HA3 -0.092 3.827 3.960 -0.068 0.000 0.174 7 G C -0.034 174.806 174.900 -0.101 0.000 0.947 7 G CA -0.110 44.952 45.100 -0.063 0.000 0.940 7 G HN -0.451 7.782 8.290 -0.038 0.035 0.410 8 R N 2.319 122.753 120.500 -0.109 0.000 4.164 8 R HA 0.010 4.154 4.340 -0.326 0.000 0.195 8 R C -1.572 174.707 176.300 -0.036 0.000 1.712 8 R CA 0.564 56.560 56.100 -0.173 0.000 1.457 8 R CB -1.587 28.634 30.300 -0.131 0.000 1.387 8 R HN 0.360 8.586 8.270 -0.074 0.000 0.785 9 K N 0.313 120.689 120.400 -0.040 0.000 2.937 9 K HA 0.072 4.410 4.320 0.030 0.000 0.194 9 K C 0.209 176.808 176.600 -0.002 0.000 1.589 9 K CA 1.027 57.315 56.287 0.001 0.000 1.303 9 K CB 1.697 34.196 32.500 -0.001 0.000 1.864 9 K HN -0.181 7.977 8.250 -0.071 0.049 0.608 10 I N -0.048 120.509 120.570 -0.021 0.000 2.091 10 I HA -0.401 3.766 4.170 -0.006 0.000 0.239 10 I C 0.050 176.162 176.117 -0.009 0.000 1.061 10 I CA 2.660 63.951 61.300 -0.016 0.000 1.317 10 I CB 0.385 38.370 38.000 -0.024 0.000 1.031 10 I HN -0.435 7.754 8.210 -0.035 0.000 0.401 11 A N -2.768 120.035 122.820 -0.029 0.000 3.754 11 A HA -0.106 4.216 4.320 0.003 0.000 0.165 11 A C -1.466 176.144 177.584 0.043 0.000 1.775 11 A CA -0.370 51.660 52.037 -0.012 0.000 1.457 11 A CB 0.806 19.777 19.000 -0.048 0.000 1.597 11 A HN -0.264 7.849 8.150 -0.062 0.000 0.658 12 H N -2.517 116.498 119.070 -0.092 0.000 3.179 12 H HA -0.267 4.169 4.556 -0.200 0.000 0.273 12 H C 0.309 175.508 175.328 -0.215 0.000 0.741 12 H CA 0.920 56.867 56.048 -0.168 0.000 0.842 12 H CB -0.254 29.423 29.762 -0.143 0.000 1.456 12 H HN 0.003 8.300 8.280 0.029 0.000 0.294 13 G N 0.072 108.695 108.800 -0.295 0.000 2.176 13 G HA2 -0.347 2.960 3.960 -1.088 0.000 0.232 13 G HA3 -0.347 3.816 3.960 -0.138 -0.286 0.232 13 G C -0.661 174.306 174.900 0.111 0.000 0.986 13 G CA 0.978 45.898 45.100 -0.299 0.000 0.643 13 G HN 0.287 8.356 8.290 -0.367 0.000 0.522 14 V N -0.976 118.977 119.914 0.065 0.000 3.141 14 V HA -0.057 4.180 4.120 0.134 -0.036 0.225 14 V C -0.360 175.781 176.094 0.080 0.000 1.352 14 V CA 1.537 63.893 62.300 0.094 0.000 1.316 14 V CB 0.386 32.245 31.823 0.061 0.000 1.126 14 V HN -0.229 7.911 8.190 0.019 0.061 0.493 15 K N 0.434 120.866 120.400 0.055 0.000 2.217 15 K HA -0.278 4.067 4.320 0.042 0.000 0.202 15 K C 0.513 177.152 176.600 0.065 0.000 1.051 15 K CA 2.849 59.164 56.287 0.047 0.000 0.952 15 K CB -0.234 32.280 32.500 0.025 0.000 0.736 15 K HN 0.351 8.627 8.250 0.043 0.000 0.453 16 K N -3.746 116.701 120.400 0.078 0.000 2.329 16 K HA -0.018 4.359 4.320 0.096 0.000 0.198 16 K C 0.520 177.266 176.600 0.243 0.000 1.085 16 K CA 1.039 57.391 56.287 0.108 0.000 0.961 16 K CB -0.788 31.745 32.500 0.054 0.000 0.971 16 K HN -0.196 8.071 8.250 0.053 0.015 0.502 17 Y N -1.892 118.421 120.300 0.021 0.000 2.170 17 Y HA -0.078 4.473 4.550 0.002 0.000 0.280 17 Y C 0.648 176.554 175.900 0.010 0.000 1.097 17 Y CA 0.688 58.793 58.100 0.008 0.000 1.087 17 Y CB 0.574 39.037 38.460 0.004 0.000 1.016 17 Y HN -0.592 7.881 8.280 0.195 -0.076 0.485 18 G N -3.622 105.305 108.800 0.211 0.000 3.709 18 G HA2 -0.143 3.973 3.960 0.088 0.000 0.196 18 G HA3 -0.143 3.864 3.960 0.079 0.000 0.196 18 G C -1.830 173.125 174.900 0.091 0.000 1.177 18 G CA -0.120 45.045 45.100 0.108 0.000 0.906 18 G HN -0.469 7.888 8.290 0.246 0.081 0.416 19 P HA 0.091 4.546 4.420 0.058 0.000 0.196 19 P C -0.645 176.708 177.300 0.089 0.000 1.130 19 P CA 0.733 63.883 63.100 0.082 0.000 0.860 19 P CB 0.827 32.571 31.700 0.073 0.000 0.705 20 T N -3.703 110.920 114.554 0.115 0.000 3.597 20 T HA -0.079 4.345 4.350 0.079 -0.027 0.276 20 T C -0.771 173.985 174.700 0.093 0.000 0.904 20 T CA 0.368 62.520 62.100 0.086 0.000 0.750 20 T CB 0.974 69.875 68.868 0.055 0.000 1.177 20 T HN -0.159 8.173 8.240 0.153 0.000 0.864 21 V N -1.113 118.873 119.914 0.120 0.000 4.056 21 V HA -0.283 3.882 4.120 0.075 0.000 0.293 21 V C -0.240 175.935 176.094 0.135 0.000 1.051 21 V CA 1.900 64.270 62.300 0.116 0.000 1.099 21 V CB 0.758 32.648 31.823 0.110 0.000 1.176 21 V HN -0.343 7.918 8.190 0.119 0.000 0.469 22 L N -6.999 114.298 121.223 0.124 0.000 3.846 22 L HA -0.290 4.144 4.340 0.133 -0.014 0.105 22 L C -0.999 175.873 176.870 0.003 0.000 4.242 22 L CA 2.728 57.614 54.840 0.078 0.000 0.802 22 L CB -1.186 40.831 42.059 -0.070 0.000 3.463 22 L HN 0.045 8.403 8.230 0.107 -0.064 0.994 23 R N -0.992 119.495 120.500 -0.021 0.000 2.319 23 R HA 0.011 4.345 4.340 -0.010 0.000 0.204 23 R C 0.902 177.212 176.300 0.016 0.000 0.954 23 R CA 0.545 56.645 56.100 -0.001 0.000 1.066 23 R CB 0.069 30.384 30.300 0.025 0.000 0.991 23 R HN -0.038 8.211 8.270 -0.035 0.000 0.486 24 I N -8.003 112.580 120.570 0.022 0.000 4.399 24 I HA 0.009 4.190 4.170 0.019 0.000 0.301 24 I C 0.070 176.202 176.117 0.025 0.000 1.198 24 I CA 1.295 62.609 61.300 0.024 0.000 1.315 24 I CB 0.351 38.367 38.000 0.027 0.000 1.452 24 I HN -0.536 7.679 8.210 0.029 0.012 0.457 25 I N -1.341 119.250 120.570 0.035 0.000 4.139 25 I HA -0.022 4.163 4.170 0.025 0.000 0.320 25 I C -0.098 176.041 176.117 0.036 0.000 1.290 25 I CA 0.512 61.832 61.300 0.033 0.000 1.253 25 I CB 0.479 38.501 38.000 0.037 0.000 1.122 25 I HN -0.425 7.903 8.210 0.045 -0.091 0.421 26 R N -3.655 116.873 120.500 0.046 0.000 3.891 26 R HA -0.328 4.043 4.340 0.062 0.007 0.297 26 R C -0.843 175.486 176.300 0.049 0.000 1.226 26 R CA 1.689 57.817 56.100 0.047 0.000 0.848 26 R CB -2.160 28.154 30.300 0.023 0.000 1.224 26 R HN 0.053 8.321 8.270 0.051 0.033 0.530 27 I N -3.796 116.803 120.570 0.049 0.000 3.570 27 I HA 0.068 4.253 4.170 0.026 0.000 0.270 27 I C -0.054 176.078 176.117 0.024 0.000 1.162 27 I CA 1.679 62.997 61.300 0.030 0.000 1.413 27 I CB 0.471 38.482 38.000 0.019 0.000 1.437 27 I HN -0.384 7.788 8.210 0.053 0.070 0.457 28 A N -1.031 121.808 122.820 0.031 0.000 2.869 28 A HA -0.211 4.121 4.320 0.021 0.000 0.280 28 A C 0.775 178.348 177.584 -0.019 0.000 1.458 28 A CA 0.867 52.908 52.037 0.006 0.000 0.776 28 A CB -2.499 16.483 19.000 -0.029 0.000 1.028 28 A HN 0.334 8.510 8.150 0.042 0.000 0.547 29 G N 0.000 108.796 108.800 -0.006 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.954 3.960 -0.010 0.000 0.000 29 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 29 G HN 0.000 8.285 8.290 0.004 0.008 0.000