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 1dfw_8_A DATA FIRST_RESID 1 DATA SEQUENCE FPIPLPYCWL CRALIKRIQA MIPKG 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 F HA 0.000 4.535 4.527 0.013 0.000 0.279 1 F C 0.000 175.808 175.800 0.014 0.000 0.967 1 F CA 0.000 58.007 58.000 0.011 0.000 1.383 1 F CB 0.000 39.008 39.000 0.014 0.000 1.145 2 P HA 0.028 4.406 4.420 -0.070 0.000 0.217 2 P C -1.072 176.079 177.300 -0.249 0.000 1.154 2 P CA 0.292 63.304 63.100 -0.146 0.000 0.841 2 P CB 0.426 32.075 31.700 -0.084 0.000 0.790 3 I N -3.082 117.259 120.570 -0.382 0.000 2.365 3 I HA 0.475 4.518 4.170 -0.211 0.000 0.291 3 I C -1.925 173.862 176.117 -0.551 0.000 1.004 3 I CA -3.826 57.273 61.300 -0.335 0.000 1.311 3 I CB 0.693 38.570 38.000 -0.206 0.000 1.401 3 I HN -0.752 7.183 8.210 -0.458 0.000 0.491 4 P HA 0.133 4.514 4.420 -0.066 0.000 0.230 4 P C -1.715 175.602 177.300 0.028 0.000 1.791 4 P CA -0.208 62.837 63.100 -0.091 0.000 1.020 4 P CB -1.556 30.166 31.700 0.036 0.000 1.977 5 L N 4.210 125.440 121.223 0.011 0.000 2.401 5 L HA 0.409 4.827 4.340 0.129 0.000 0.263 5 L C -2.441 174.652 176.870 0.372 0.000 1.004 5 L CA -2.706 52.220 54.840 0.144 0.000 0.881 5 L CB 1.944 44.035 42.059 0.053 0.000 1.219 5 L HN -0.120 7.814 8.230 -0.360 0.080 0.441 6 P HA 0.100 4.752 4.420 0.387 0.000 0.241 6 P C -1.649 175.828 177.300 0.296 0.000 1.760 6 P CA -0.158 63.129 63.100 0.311 0.000 1.081 6 P CB -1.806 29.990 31.700 0.160 0.000 1.975 7 Y N 5.627 126.045 120.300 0.198 0.000 2.627 7 Y HA 0.110 4.749 4.550 0.149 0.000 0.347 7 Y C 0.207 176.205 175.900 0.164 0.000 1.099 7 Y CA -3.974 54.228 58.100 0.171 0.000 1.408 7 Y CB -0.784 37.781 38.460 0.174 0.000 1.247 7 Y HN -0.006 8.527 8.280 0.492 0.043 0.506 8 C N 6.844 126.351 119.300 0.346 0.000 2.398 8 C HA -0.398 4.133 4.460 0.119 0.000 0.276 8 C C 1.361 176.445 174.990 0.156 0.000 1.222 8 C CA 2.817 61.954 59.018 0.198 0.000 1.746 8 C CB -0.653 27.189 27.740 0.170 0.000 2.039 8 C HN -0.218 8.206 8.230 0.323 0.000 0.470 9 W N 1.462 122.794 121.300 0.052 0.000 2.388 9 W HA -0.239 4.407 4.660 -0.024 0.000 0.294 9 W C 1.074 177.443 176.519 -0.249 0.000 1.212 9 W CA 3.222 60.536 57.345 -0.052 0.000 1.271 9 W CB -0.128 29.372 29.460 0.066 0.000 1.126 9 W HN -0.194 8.305 8.180 0.531 0.000 0.535 10 L N 0.199 121.126 121.223 -0.494 0.000 2.027 10 L HA -0.349 3.574 4.340 -0.694 0.000 0.206 10 L C 1.758 178.422 176.870 -0.343 0.000 1.074 10 L CA 2.905 57.381 54.840 -0.606 0.000 0.745 10 L CB -1.018 40.555 42.059 -0.810 0.000 0.898 10 L HN -0.759 7.178 8.230 -0.489 0.000 0.433 11 C N -0.986 118.208 119.300 -0.177 0.000 2.413 11 C HA -0.470 3.949 4.460 -0.070 0.000 0.276 11 C C 1.901 176.803 174.990 -0.147 0.000 1.248 11 C CA 4.281 63.242 59.018 -0.094 0.000 1.742 11 C CB -1.085 26.645 27.740 -0.017 0.000 2.017 11 C HN -0.159 7.994 8.230 -0.129 0.000 0.481 12 R N 0.215 120.602 120.500 -0.188 0.000 2.073 12 R HA -0.390 3.869 4.340 -0.135 0.000 0.234 12 R C 1.763 177.896 176.300 -0.277 0.000 1.134 12 R CA 3.646 59.626 56.100 -0.201 0.000 0.952 12 R CB -0.161 30.022 30.300 -0.196 0.000 0.850 12 R HN -0.247 7.917 8.270 -0.176 0.000 0.433 13 A N -0.862 121.694 122.820 -0.441 0.000 1.902 13 A HA -0.232 3.862 4.320 -0.377 0.000 0.217 13 A C 2.284 179.718 177.584 -0.251 0.000 1.181 13 A CA 2.882 54.663 52.037 -0.428 0.000 0.623 13 A CB -0.831 17.770 19.000 -0.666 0.000 0.818 13 A HN -0.430 7.380 8.150 -0.568 0.000 0.443 14 L N -1.199 119.900 121.223 -0.207 0.000 2.056 14 L HA -0.282 3.989 4.340 -0.115 0.000 0.207 14 L C 1.798 178.608 176.870 -0.099 0.000 1.078 14 L CA 2.943 57.707 54.840 -0.126 0.000 0.749 14 L CB -0.067 41.935 42.059 -0.095 0.000 0.901 14 L HN -0.234 7.847 8.230 -0.249 0.000 0.433 15 I N -1.065 119.445 120.570 -0.101 0.000 2.179 15 I HA -0.703 3.431 4.170 -0.059 0.000 0.242 15 I C 1.920 177.991 176.117 -0.077 0.000 1.088 15 I CA 4.544 65.798 61.300 -0.076 0.000 1.357 15 I CB -0.405 37.553 38.000 -0.071 0.000 1.051 15 I HN -0.196 7.943 8.210 -0.119 0.000 0.409 16 K N -1.182 119.158 120.400 -0.099 0.000 2.057 16 K HA -0.389 3.889 4.320 -0.069 0.000 0.207 16 K C 2.375 178.931 176.600 -0.074 0.000 1.049 16 K CA 3.487 59.721 56.287 -0.088 0.000 0.931 16 K CB -0.433 32.002 32.500 -0.109 0.000 0.714 16 K HN -0.216 7.958 8.250 -0.126 0.000 0.440 17 R N -0.390 120.060 120.500 -0.083 0.000 2.073 17 R HA -0.232 4.073 4.340 -0.058 0.000 0.234 17 R C 2.460 178.731 176.300 -0.048 0.000 1.134 17 R CA 2.756 58.817 56.100 -0.065 0.000 0.952 17 R CB -0.266 29.989 30.300 -0.074 0.000 0.850 17 R HN -0.430 7.776 8.270 -0.107 0.000 0.433 18 I N -3.603 116.938 120.570 -0.047 0.000 2.179 18 I HA -0.421 3.731 4.170 -0.031 0.000 0.242 18 I C 1.726 177.825 176.117 -0.031 0.000 1.088 18 I CA 3.535 64.814 61.300 -0.035 0.000 1.357 18 I CB -0.616 37.365 38.000 -0.031 0.000 1.051 18 I HN -0.119 8.057 8.210 -0.057 0.000 0.409 19 Q N -0.309 119.470 119.800 -0.035 0.000 2.124 19 Q HA -0.346 3.979 4.340 -0.025 0.000 0.202 19 Q C 2.628 178.611 176.000 -0.027 0.000 0.977 19 Q CA 2.647 58.432 55.803 -0.030 0.000 0.850 19 Q CB -0.555 28.163 28.738 -0.033 0.000 0.901 19 Q HN -0.314 7.931 8.270 -0.042 0.000 0.429 20 A N -1.734 121.068 122.820 -0.031 0.000 1.930 20 A HA -0.180 4.126 4.320 -0.023 0.000 0.217 20 A C 1.750 179.321 177.584 -0.022 0.000 1.175 20 A CA 2.196 54.217 52.037 -0.026 0.000 0.627 20 A CB -0.518 18.463 19.000 -0.031 0.000 0.815 20 A HN -0.304 7.823 8.150 -0.037 0.000 0.443 21 M N -1.706 117.880 119.600 -0.023 0.000 2.160 21 M HA -0.167 4.303 4.480 -0.017 0.000 0.264 21 M C -0.012 176.279 176.300 -0.016 0.000 1.073 21 M CA 2.522 57.811 55.300 -0.018 0.000 1.142 21 M CB 1.386 33.974 32.600 -0.019 0.000 1.358 21 M HN -0.600 7.674 8.290 -0.027 0.000 0.422 22 I N 0.436 120.996 120.570 -0.016 0.000 2.328 22 I HA 0.436 4.598 4.170 -0.012 0.000 0.287 22 I C -2.031 174.077 176.117 -0.014 0.000 1.012 22 I CA -4.670 56.622 61.300 -0.014 0.000 1.195 22 I CB -0.878 37.114 38.000 -0.013 0.000 1.350 22 I HN -0.356 7.843 8.210 -0.019 0.000 0.464 23 P HA 0.171 4.583 4.420 -0.013 0.000 0.280 23 P C 0.193 177.487 177.300 -0.011 0.000 1.244 23 P CA -0.859 62.234 63.100 -0.012 0.000 0.784 23 P CB 0.546 32.240 31.700 -0.010 0.000 0.913 24 K N 4.619 125.013 120.400 -0.011 0.000 2.142 24 K HA -0.075 4.239 4.320 -0.010 0.000 0.250 24 K C 0.458 177.052 176.600 -0.009 0.000 1.148 24 K CA -0.007 56.274 56.287 -0.010 0.000 1.040 24 K CB -0.792 31.701 32.500 -0.011 0.000 1.569 24 K HN 0.369 8.611 8.250 -0.012 0.000 0.361 25 G N 0.000 108.795 108.800 -0.008 0.000 0.000 25 G HA2 0.000 nan 3.960 nan 0.000 0.000 25 G HA3 0.000 3.956 3.960 -0.006 0.000 0.000 25 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 25 G HN 0.000 8.241 8.290 -0.008 0.044 0.000