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 1m45_1_B DATA FIRST_RESID 806 DATA SEQUENCE QISQAIKYLQ NNIKGFIIRQ RVNDE 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 806 Q HA 0.000 nan 4.340 nan 0.000 0.214 806 Q C 0.000 176.004 176.000 0.007 0.000 1.003 806 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 806 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 807 I N -2.601 117.973 120.570 0.008 0.000 2.584 807 I HA 0.021 4.194 4.170 0.006 0.000 0.255 807 I C 1.925 178.052 176.117 0.017 0.000 1.145 807 I CA 1.208 62.516 61.300 0.013 0.000 1.462 807 I CB -0.079 37.927 38.000 0.010 0.000 1.102 807 I HN 0.504 nan 8.210 nan 0.000 0.433 808 S N 1.180 116.887 115.700 0.012 0.000 2.353 808 S HA -0.256 4.217 4.470 0.006 0.000 0.222 808 S C 2.051 176.664 174.600 0.021 0.000 1.035 808 S CA 2.232 60.441 58.200 0.014 0.000 1.025 808 S CB -0.268 62.937 63.200 0.008 0.000 0.902 808 S HN 0.611 nan 8.310 nan 0.000 0.440 809 Q N 1.087 120.895 119.800 0.013 0.000 2.061 809 Q HA 0.041 4.385 4.340 0.006 0.000 0.204 809 Q C 2.445 178.474 176.000 0.047 0.000 0.984 809 Q CA 1.808 57.617 55.803 0.010 0.000 0.846 809 Q CB -0.690 28.036 28.738 -0.020 0.000 0.902 809 Q HN 0.628 nan 8.270 nan 0.000 0.421 810 A N 0.362 123.215 122.820 0.055 0.000 1.902 810 A HA -0.159 4.165 4.320 0.006 0.000 0.217 810 A C 2.122 179.770 177.584 0.107 0.000 1.181 810 A CA 1.318 53.416 52.037 0.101 0.000 0.623 810 A CB -0.696 18.343 19.000 0.066 0.000 0.818 810 A HN 0.356 nan 8.150 nan 0.000 0.443 811 I N -0.553 120.055 120.570 0.063 0.000 2.252 811 I HA -0.270 3.903 4.170 0.006 0.000 0.245 811 I C 2.446 178.601 176.117 0.062 0.000 1.102 811 I CA 1.558 62.886 61.300 0.047 0.000 1.385 811 I CB -0.301 37.716 38.000 0.027 0.000 1.064 811 I HN 0.306 nan 8.210 nan 0.000 0.414 812 K N -0.089 120.356 120.400 0.074 0.000 2.032 812 K HA -0.246 4.077 4.320 0.006 0.000 0.209 812 K C 2.260 178.947 176.600 0.145 0.000 1.048 812 K CA 1.645 57.982 56.287 0.084 0.000 0.927 812 K CB -0.415 32.124 32.500 0.064 0.000 0.712 812 K HN 0.187 nan 8.250 nan 0.000 0.441 813 Y N 1.681 121.980 120.300 -0.001 0.000 2.181 813 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 813 Y C 2.051 177.950 175.900 -0.002 0.000 1.146 813 Y CA 0.915 59.015 58.100 -0.000 0.000 1.164 813 Y CB -0.534 37.925 38.460 -0.002 0.000 0.982 813 Y HN -0.029 nan 8.280 nan 0.000 0.515 814 L N 0.583 121.827 121.223 0.034 0.000 2.046 814 L HA -0.229 4.115 4.340 0.006 0.000 0.208 814 L C 2.174 179.016 176.870 -0.047 0.000 1.077 814 L CA 1.902 56.699 54.840 -0.071 0.000 0.747 814 L CB -0.923 41.114 42.059 -0.037 0.000 0.896 814 L HN 0.284 nan 8.230 nan 0.000 0.432 815 Q N -0.576 119.226 119.800 0.003 0.000 2.135 815 Q HA -0.201 4.143 4.340 0.006 0.000 0.204 815 Q C 1.948 177.958 176.000 0.017 0.000 0.981 815 Q CA 1.698 57.508 55.803 0.012 0.000 0.856 815 Q CB -0.295 28.458 28.738 0.025 0.000 0.902 815 Q HN 0.585 nan 8.270 nan 0.000 0.425 816 N N 0.664 119.381 118.700 0.028 0.000 2.120 816 N HA -0.136 4.607 4.740 0.006 0.000 0.188 816 N C 1.325 176.837 175.510 0.004 0.000 1.024 816 N CA 1.033 54.102 53.050 0.031 0.000 0.852 816 N CB -0.431 38.096 38.487 0.066 0.000 1.003 816 N HN 0.312 nan 8.380 nan 0.000 0.424 817 N N 0.938 119.608 118.700 -0.050 0.000 2.244 817 N HA -0.002 4.742 4.740 0.006 0.000 0.183 817 N C 1.858 177.375 175.510 0.012 0.000 1.016 817 N CA 0.499 53.515 53.050 -0.057 0.000 0.866 817 N CB 0.015 38.411 38.487 -0.153 0.000 0.980 817 N HN 0.290 nan 8.380 nan 0.000 0.430 818 I N 1.571 122.143 120.570 0.003 0.000 2.315 818 I HA -0.214 3.959 4.170 0.006 0.000 0.248 818 I C 2.218 178.407 176.117 0.120 0.000 1.117 818 I CA 1.024 62.355 61.300 0.051 0.000 1.404 818 I CB -0.054 37.949 38.000 0.005 0.000 1.071 818 I HN 0.039 nan 8.210 nan 0.000 0.419 819 K N 0.700 121.143 120.400 0.071 0.000 2.057 819 K HA -0.131 4.192 4.320 0.006 0.000 0.207 819 K C 2.174 178.815 176.600 0.068 0.000 1.049 819 K CA 1.489 57.814 56.287 0.064 0.000 0.931 819 K CB -0.503 32.022 32.500 0.041 0.000 0.714 819 K HN 0.436 nan 8.250 nan 0.000 0.440 820 G N 1.176 110.017 108.800 0.070 0.000 2.459 820 G HA2 -0.293 3.671 3.960 0.006 0.000 0.217 820 G HA3 -0.293 3.671 3.960 0.006 0.000 0.217 820 G C 1.366 176.316 174.900 0.083 0.000 1.183 820 G CA 0.704 45.840 45.100 0.060 0.000 0.776 820 G HN 0.294 nan 8.290 nan 0.000 0.552 821 F N 1.341 121.278 119.950 -0.023 0.000 2.126 821 F HA -0.050 4.480 4.527 0.004 0.000 0.299 821 F C 2.478 178.269 175.800 -0.015 0.000 1.096 821 F CA 1.373 59.361 58.000 -0.021 0.000 1.255 821 F CB -0.134 38.851 39.000 -0.026 0.000 0.997 821 F HN 0.112 nan 8.300 nan 0.000 0.479 822 I N 0.049 120.678 120.570 0.099 0.000 2.179 822 I HA -0.332 3.841 4.170 0.006 0.000 0.242 822 I C 2.261 178.316 176.117 -0.103 0.000 1.088 822 I CA 0.869 62.161 61.300 -0.013 0.000 1.357 822 I CB -0.476 37.567 38.000 0.071 0.000 1.051 822 I HN 0.164 nan 8.210 nan 0.000 0.409 823 I N 0.615 121.151 120.570 -0.057 0.000 2.315 823 I HA -0.223 3.950 4.170 0.006 0.000 0.248 823 I C 2.616 178.672 176.117 -0.101 0.000 1.117 823 I CA 1.540 62.803 61.300 -0.061 0.000 1.404 823 I CB -1.214 36.769 38.000 -0.028 0.000 1.071 823 I HN 0.255 nan 8.210 nan 0.000 0.419 824 R N 0.166 120.585 120.500 -0.135 0.000 2.092 824 R HA -0.141 4.202 4.340 0.006 0.000 0.231 824 R C 2.212 178.382 176.300 -0.216 0.000 1.119 824 R CA 0.878 56.887 56.100 -0.151 0.000 0.970 824 R CB -0.138 30.084 30.300 -0.130 0.000 0.864 824 R HN 0.438 nan 8.270 nan 0.000 0.440 825 Q N 0.255 119.840 119.800 -0.357 0.000 2.119 825 Q HA -0.148 4.195 4.340 0.006 0.000 0.201 825 Q C 2.039 177.927 176.000 -0.186 0.000 0.972 825 Q CA 1.195 56.790 55.803 -0.345 0.000 0.847 825 Q CB -0.196 28.230 28.738 -0.519 0.000 0.903 825 Q HN 0.309 nan 8.270 nan 0.000 0.433 826 R N 0.236 120.646 120.500 -0.150 0.000 2.081 826 R HA -0.093 4.251 4.340 0.006 0.000 0.235 826 R C 2.236 178.493 176.300 -0.072 0.000 1.131 826 R CA 1.096 57.142 56.100 -0.089 0.000 0.960 826 R CB -0.007 30.254 30.300 -0.066 0.000 0.856 826 R HN 0.051 nan 8.270 nan 0.000 0.436 827 V N 1.721 121.590 119.914 -0.074 0.000 2.343 827 V HA -0.271 3.853 4.120 0.006 0.000 0.247 827 V C 2.253 178.314 176.094 -0.055 0.000 1.051 827 V CA 2.121 64.388 62.300 -0.056 0.000 1.036 827 V CB -0.825 30.967 31.823 -0.052 0.000 0.654 827 V HN 0.540 nan 8.190 nan 0.000 0.451 828 N N 0.030 118.687 118.700 -0.072 0.000 2.069 828 N HA -0.231 4.512 4.740 0.006 0.000 0.191 828 N C 1.493 176.972 175.510 -0.052 0.000 1.031 828 N CA 1.746 54.758 53.050 -0.063 0.000 0.852 828 N CB -0.063 38.376 38.487 -0.081 0.000 1.018 828 N HN 0.445 nan 8.380 nan 0.000 0.423 829 D N 0.601 120.966 120.400 -0.058 0.000 2.219 829 D HA -0.027 4.616 4.640 0.006 0.000 0.205 829 D C 0.456 176.736 176.300 -0.033 0.000 0.970 829 D CA 0.759 54.733 54.000 -0.043 0.000 0.851 829 D CB -0.032 40.741 40.800 -0.045 0.000 0.943 829 D HN 0.474 nan 8.370 nan 0.000 0.488 830 E N 0.000 120.180 120.200 -0.034 0.000 0.000 830 E HA 0.000 4.353 4.350 0.006 0.000 0.000 830 E CA 0.000 56.384 56.400 -0.026 0.000 0.000 830 E CB 0.000 29.684 29.700 -0.026 0.000 0.000 830 E HN 0.000 nan 8.360 nan 0.000 0.000