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 1oqe_1_R DATA FIRST_RESID 1 DATA SEQUENCE PTPcVPAEcF DLLVRHcVAc GLLRTPRPKP A 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 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.913 177.300 -0.645 0.000 1.155 1 P CA 0.000 62.936 63.100 -0.273 0.000 0.800 1 P CB 0.000 31.611 31.700 -0.148 0.000 0.726 2 T N -0.969 113.297 114.554 -0.480 0.000 3.339 2 T HA 0.119 4.469 4.350 -0.000 0.000 0.280 2 T C -2.481 172.117 174.700 -0.171 0.000 0.857 2 T CA -0.209 61.556 62.100 -0.559 0.000 0.838 2 T CB -0.581 68.004 68.868 -0.471 0.000 1.241 2 T HN 0.228 nan 8.240 nan 0.000 0.713 3 P HA 0.160 nan 4.420 nan 0.000 0.242 3 P C -0.691 176.621 177.300 0.020 0.000 1.116 3 P CA 0.279 63.360 63.100 -0.031 0.000 0.954 3 P CB -0.563 31.123 31.700 -0.024 0.000 0.908 4 c N 3.845 122.466 118.600 0.034 0.000 2.379 4 c HA 0.307 4.877 4.570 -0.000 0.000 0.323 4 c C 0.690 174.807 174.090 0.044 0.000 1.262 4 c CA -0.809 55.560 56.329 0.066 0.000 1.581 4 c CB 1.381 43.952 42.510 0.102 0.000 2.221 4 c HN 0.317 nan 8.230 nan 0.000 0.497 5 V N 5.221 125.162 119.914 0.045 0.000 2.901 5 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 5 V C -1.799 174.312 176.094 0.030 0.000 1.084 5 V CA -0.342 61.978 62.300 0.032 0.000 1.184 5 V CB 0.165 32.007 31.823 0.032 0.000 0.941 5 V HN 0.759 nan 8.190 nan 0.000 0.493 6 P HA 0.261 nan 4.420 nan 0.000 0.268 6 P C 0.400 177.713 177.300 0.021 0.000 1.208 6 P CA 1.065 64.177 63.100 0.020 0.000 0.777 6 P CB 0.528 32.236 31.700 0.014 0.000 0.875 7 A N 0.501 123.333 122.820 0.019 0.000 3.384 7 A HA -0.197 4.123 4.320 -0.000 0.000 0.260 7 A C 0.168 177.765 177.584 0.021 0.000 1.168 7 A CA 0.827 52.874 52.037 0.017 0.000 1.253 7 A CB -2.343 16.666 19.000 0.015 0.000 1.122 7 A HN 0.597 nan 8.150 nan 0.000 0.934 8 E N -0.629 119.589 120.200 0.029 0.000 2.241 8 E HA 0.487 4.837 4.350 -0.000 0.000 0.263 8 E C -0.811 175.820 176.600 0.051 0.000 0.882 8 E CA -0.415 56.007 56.400 0.037 0.000 0.769 8 E CB 1.692 31.422 29.700 0.050 0.000 1.185 8 E HN 0.437 nan 8.360 nan 0.000 0.415 9 c N 2.370 120.994 118.600 0.040 0.000 2.365 9 c HA 0.405 4.975 4.570 -0.000 0.000 0.349 9 c C -0.014 174.125 174.090 0.081 0.000 1.191 9 c CA -0.739 55.626 56.329 0.060 0.000 2.114 9 c CB 0.109 42.636 42.510 0.029 0.000 2.367 9 c HN 0.713 nan 8.230 nan 0.000 0.530 10 F N 3.006 122.938 119.950 -0.030 0.000 2.471 10 F HA 0.207 4.734 4.527 0.000 0.000 0.365 10 F C 0.591 176.352 175.800 -0.064 0.000 1.095 10 F CA -0.042 57.934 58.000 -0.040 0.000 1.174 10 F CB 0.135 39.124 39.000 -0.018 0.000 1.105 10 F HN 0.541 nan 8.300 nan 0.000 0.535 11 D N 6.727 126.719 120.400 -0.680 0.000 2.339 11 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 11 D C 1.085 176.961 176.300 -0.706 0.000 1.183 11 D CA 0.037 53.707 54.000 -0.549 0.000 0.859 11 D CB 0.803 41.297 40.800 -0.511 0.000 1.067 11 D HN 0.709 nan 8.370 nan 0.000 0.484 12 L N 3.714 124.723 121.223 -0.357 0.000 2.456 12 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 12 L C 1.974 178.752 176.870 -0.155 0.000 1.148 12 L CA 0.221 54.946 54.840 -0.192 0.000 0.825 12 L CB -0.147 41.905 42.059 -0.011 0.000 0.937 12 L HN 0.421 nan 8.230 nan 0.000 0.450 13 L N -0.542 120.574 121.223 -0.179 0.000 2.121 13 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 13 L C 2.153 178.950 176.870 -0.121 0.000 1.077 13 L CA 1.525 56.296 54.840 -0.116 0.000 0.766 13 L CB -0.202 41.798 42.059 -0.098 0.000 0.931 13 L HN -0.045 nan 8.230 nan 0.000 0.452 14 V N -0.749 119.054 119.914 -0.184 0.000 3.380 14 V HA 0.047 4.167 4.120 -0.000 0.000 0.268 14 V C 1.010 177.052 176.094 -0.087 0.000 1.168 14 V CA 0.559 62.789 62.300 -0.117 0.000 1.156 14 V CB -1.212 30.512 31.823 -0.165 0.000 0.785 14 V HN 0.585 nan 8.190 nan 0.000 0.487 15 R N 1.086 121.412 120.500 -0.290 0.000 3.336 15 R HA -0.176 4.164 4.340 -0.000 0.000 0.260 15 R C 0.162 176.346 176.300 -0.193 0.000 1.032 15 R CA 0.959 56.880 56.100 -0.298 0.000 0.693 15 R CB -1.949 28.379 30.300 0.047 0.000 1.134 15 R HN 1.012 nan 8.270 nan 0.000 0.433 16 H N -3.378 115.331 119.070 -0.602 0.000 3.005 16 H HA 0.187 4.743 4.556 -0.000 0.000 0.311 16 H C -0.579 174.658 175.328 -0.152 0.000 1.366 16 H CA -0.815 55.151 56.048 -0.135 0.000 1.210 16 H CB 0.770 30.532 29.762 0.001 0.000 1.894 16 H HN 0.103 nan 8.280 nan 0.000 0.520 17 c N 1.734 120.465 118.600 0.218 0.000 2.642 17 c HA 0.429 4.999 4.570 -0.000 0.000 0.420 17 c C 0.665 174.777 174.090 0.036 0.000 1.349 17 c CA -0.200 56.208 56.329 0.132 0.000 1.821 17 c CB -0.648 41.978 42.510 0.192 0.000 2.637 17 c HN 0.417 nan 8.230 nan 0.000 0.605 18 V N 2.492 122.378 119.914 -0.047 0.000 3.049 18 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 18 V C 0.250 176.334 176.094 -0.017 0.000 1.148 18 V CA -0.728 61.542 62.300 -0.051 0.000 0.990 18 V CB 1.896 33.625 31.823 -0.157 0.000 1.039 18 V HN 1.085 nan 8.190 nan 0.000 0.430 19 A N 1.435 124.254 122.820 -0.002 0.000 2.553 19 A HA 0.040 4.360 4.320 -0.000 0.000 0.258 19 A C 1.476 179.055 177.584 -0.008 0.000 1.069 19 A CA 0.455 52.494 52.037 0.003 0.000 0.767 19 A CB -0.695 18.308 19.000 0.005 0.000 0.997 19 A HN 1.119 nan 8.150 nan 0.000 0.512 20 c N 2.676 121.275 118.600 -0.001 0.000 2.397 20 c HA -0.208 4.362 4.570 -0.000 0.000 0.282 20 c C 2.755 176.839 174.090 -0.009 0.000 1.252 20 c CA 1.251 57.577 56.329 -0.004 0.000 1.811 20 c CB -1.675 40.837 42.510 0.005 0.000 2.027 20 c HN 1.017 nan 8.230 nan 0.000 0.503 21 G N 0.626 109.423 108.800 -0.006 0.000 2.469 21 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 21 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 21 G C 1.337 176.229 174.900 -0.012 0.000 1.150 21 G CA 0.684 45.780 45.100 -0.007 0.000 0.763 21 G HN 0.396 nan 8.290 nan 0.000 0.561 22 L N 0.091 121.304 121.223 -0.018 0.000 2.081 22 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 22 L C 1.676 178.528 176.870 -0.030 0.000 1.080 22 L CA 0.937 55.762 54.840 -0.025 0.000 0.754 22 L CB -1.312 40.726 42.059 -0.035 0.000 0.893 22 L HN 0.171 nan 8.230 nan 0.000 0.433 23 L N -0.778 120.426 121.223 -0.032 0.000 2.360 23 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 23 L C 0.689 177.547 176.870 -0.020 0.000 1.057 23 L CA -0.912 53.909 54.840 -0.032 0.000 0.803 23 L CB 0.945 42.980 42.059 -0.040 0.000 1.207 23 L HN -0.111 nan 8.230 nan 0.000 0.445 24 R N 0.446 120.935 120.500 -0.018 0.000 2.623 24 R HA 0.061 4.401 4.340 -0.000 0.000 0.271 24 R C -0.240 176.055 176.300 -0.008 0.000 1.043 24 R CA -0.056 56.036 56.100 -0.012 0.000 1.083 24 R CB 0.414 30.707 30.300 -0.011 0.000 0.974 24 R HN 0.664 nan 8.270 nan 0.000 0.436 25 T N 3.977 118.528 114.554 -0.005 0.000 2.738 25 T HA 0.083 4.433 4.350 -0.000 0.000 0.277 25 T C -2.020 172.679 174.700 -0.001 0.000 0.981 25 T CA -1.273 60.826 62.100 -0.002 0.000 1.211 25 T CB 0.043 68.910 68.868 -0.001 0.000 0.932 25 T HN 0.410 nan 8.240 nan 0.000 0.522 26 P HA 0.035 nan 4.420 nan 0.000 0.251 26 P C 0.284 177.587 177.300 0.004 0.000 1.154 26 P CA -0.085 63.017 63.100 0.004 0.000 0.805 26 P CB 0.206 31.911 31.700 0.009 0.000 0.759 27 R N 6.244 126.745 120.500 0.003 0.000 2.501 27 R HA 0.007 4.347 4.340 -0.000 0.000 0.319 27 R C -1.987 174.315 176.300 0.004 0.000 0.913 27 R CA -0.845 55.257 56.100 0.002 0.000 1.104 27 R CB -0.884 29.418 30.300 0.002 0.000 0.901 27 R HN 0.322 nan 8.270 nan 0.000 0.407 28 P HA 0.006 nan 4.420 nan 0.000 0.258 28 P C -0.684 176.618 177.300 0.003 0.000 1.214 28 P CA 0.474 63.576 63.100 0.003 0.000 0.872 28 P CB 0.583 32.284 31.700 0.003 0.000 0.890 29 K N 1.565 121.967 120.400 0.004 0.000 2.864 29 K HA 0.157 4.477 4.320 -0.000 0.000 0.192 29 K C -1.537 175.066 176.600 0.004 0.000 1.576 29 K CA -0.098 56.191 56.287 0.004 0.000 1.283 29 K CB -0.910 31.592 32.500 0.004 0.000 1.778 29 K HN 0.330 nan 8.250 nan 0.000 0.611 30 P HA 0.352 nan 4.420 nan 0.000 0.276 30 P C -1.081 176.221 177.300 0.004 0.000 1.244 30 P CA -0.415 62.688 63.100 0.005 0.000 0.801 30 P CB 1.170 32.874 31.700 0.007 0.000 1.006 31 A N 0.000 122.822 122.820 0.003 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.038 52.037 0.001 0.000 0.836 31 A CB 0.000 19.000 19.000 0.001 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486