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_M 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 0.000 176.876 177.300 -0.706 0.000 1.155 1 P CA 0.000 62.892 63.100 -0.346 0.000 0.800 1 P CB 0.000 31.598 31.700 -0.170 0.000 0.726 2 T N -1.380 112.908 114.554 -0.442 0.000 3.009 2 T HA 0.206 4.556 4.350 0.000 0.000 0.267 2 T C -2.327 172.294 174.700 -0.131 0.000 0.942 2 T CA -0.051 61.809 62.100 -0.400 0.000 0.883 2 T CB -0.388 68.302 68.868 -0.296 0.000 1.192 2 T HN 0.315 nan 8.240 nan 0.000 0.524 3 P HA 0.121 nan 4.420 nan 0.000 0.237 3 P C -0.704 176.605 177.300 0.015 0.000 1.149 3 P CA 0.126 63.209 63.100 -0.028 0.000 1.254 3 P CB -0.820 30.865 31.700 -0.024 0.000 1.382 4 c N 3.241 121.860 118.600 0.032 0.000 2.355 4 c HA 0.287 4.857 4.570 0.000 0.000 0.332 4 c C 0.829 174.945 174.090 0.044 0.000 1.255 4 c CA -0.791 55.577 56.329 0.065 0.000 1.792 4 c CB 1.169 43.740 42.510 0.101 0.000 2.300 4 c HN 0.282 nan 8.230 nan 0.000 0.515 5 V N 5.527 125.468 119.914 0.044 0.000 2.901 5 V HA 0.055 4.175 4.120 0.000 0.000 0.307 5 V C -1.790 174.322 176.094 0.030 0.000 1.084 5 V CA -0.374 61.945 62.300 0.032 0.000 1.184 5 V CB 0.130 31.972 31.823 0.031 0.000 0.941 5 V HN 0.765 nan 8.190 nan 0.000 0.493 6 P HA 0.258 nan 4.420 nan 0.000 0.268 6 P C 0.404 177.717 177.300 0.020 0.000 1.208 6 P CA 1.068 64.179 63.100 0.020 0.000 0.777 6 P CB 0.521 32.229 31.700 0.014 0.000 0.875 7 A N 0.503 123.335 122.820 0.019 0.000 3.384 7 A HA -0.199 4.121 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 0.840 52.887 52.037 0.017 0.000 1.253 7 A CB -2.348 16.661 19.000 0.015 0.000 1.122 7 A HN 0.599 nan 8.150 nan 0.000 0.934 8 E N -0.642 119.575 120.200 0.029 0.000 2.244 8 E HA 0.485 4.835 4.350 0.000 0.000 0.260 8 E C -0.829 175.801 176.600 0.051 0.000 0.884 8 E CA -0.419 56.003 56.400 0.037 0.000 0.777 8 E CB 1.686 31.416 29.700 0.050 0.000 1.197 8 E HN 0.437 nan 8.360 nan 0.000 0.416 9 c N 2.418 121.041 118.600 0.040 0.000 2.365 9 c HA 0.401 4.971 4.570 0.000 0.000 0.349 9 c C -0.003 174.135 174.090 0.080 0.000 1.191 9 c CA -0.743 55.622 56.329 0.060 0.000 2.114 9 c CB 0.080 42.607 42.510 0.028 0.000 2.367 9 c HN 0.712 nan 8.230 nan 0.000 0.530 10 F N 3.066 122.998 119.950 -0.029 0.000 2.471 10 F HA 0.201 4.728 4.527 0.000 0.000 0.365 10 F C 0.601 176.363 175.800 -0.064 0.000 1.095 10 F CA -0.012 57.964 58.000 -0.040 0.000 1.174 10 F CB 0.132 39.121 39.000 -0.018 0.000 1.105 10 F HN 0.542 nan 8.300 nan 0.000 0.535 11 D N 6.731 126.722 120.400 -0.682 0.000 2.339 11 D HA 0.082 4.722 4.640 0.000 0.000 0.241 11 D C 1.086 176.959 176.300 -0.711 0.000 1.183 11 D CA 0.030 53.699 54.000 -0.551 0.000 0.859 11 D CB 0.806 41.300 40.800 -0.511 0.000 1.067 11 D HN 0.708 nan 8.370 nan 0.000 0.484 12 L N 3.703 124.707 121.223 -0.365 0.000 2.362 12 L HA -0.138 4.202 4.340 0.000 0.000 0.219 12 L C 1.985 178.760 176.870 -0.158 0.000 1.134 12 L CA 0.233 54.954 54.840 -0.199 0.000 0.807 12 L CB -0.147 41.901 42.059 -0.017 0.000 0.927 12 L HN 0.421 nan 8.230 nan 0.000 0.447 13 L N -0.500 120.616 121.223 -0.179 0.000 2.071 13 L HA -0.038 4.302 4.340 0.000 0.000 0.201 13 L C 2.156 178.954 176.870 -0.120 0.000 1.076 13 L CA 1.556 56.327 54.840 -0.116 0.000 0.755 13 L CB -0.217 41.783 42.059 -0.098 0.000 0.915 13 L HN -0.042 nan 8.230 nan 0.000 0.445 14 V N -0.786 119.019 119.914 -0.182 0.000 3.380 14 V HA 0.051 4.171 4.120 0.000 0.000 0.268 14 V C 1.014 177.059 176.094 -0.082 0.000 1.168 14 V CA 0.554 62.786 62.300 -0.113 0.000 1.156 14 V CB -1.203 30.523 31.823 -0.161 0.000 0.785 14 V HN 0.586 nan 8.190 nan 0.000 0.487 15 R N 1.084 121.413 120.500 -0.285 0.000 3.336 15 R HA -0.175 4.165 4.340 0.000 0.000 0.260 15 R C 0.160 176.354 176.300 -0.177 0.000 1.032 15 R CA 0.958 56.885 56.100 -0.289 0.000 0.693 15 R CB -1.955 28.375 30.300 0.050 0.000 1.134 15 R HN 1.012 nan 8.270 nan 0.000 0.433 16 H N -3.394 115.322 119.070 -0.589 0.000 2.969 16 H HA 0.185 4.741 4.556 -0.000 0.000 0.304 16 H C -0.585 174.659 175.328 -0.140 0.000 1.400 16 H CA -0.806 55.170 56.048 -0.118 0.000 1.182 16 H CB 0.767 30.533 29.762 0.008 0.000 1.865 16 H HN 0.101 nan 8.280 nan 0.000 0.512 17 c N 1.724 120.461 118.600 0.228 0.000 2.642 17 c HA 0.433 5.003 4.570 0.000 0.000 0.420 17 c C 0.670 174.782 174.090 0.036 0.000 1.349 17 c CA -0.200 56.210 56.329 0.136 0.000 1.821 17 c CB -0.629 41.997 42.510 0.194 0.000 2.637 17 c HN 0.417 nan 8.230 nan 0.000 0.605 18 V N 2.473 122.359 119.914 -0.047 0.000 3.049 18 V HA 0.636 4.756 4.120 0.000 0.000 0.309 18 V C 0.247 176.331 176.094 -0.017 0.000 1.148 18 V CA -0.729 61.540 62.300 -0.052 0.000 0.990 18 V CB 1.904 33.632 31.823 -0.159 0.000 1.039 18 V HN 1.082 nan 8.190 nan 0.000 0.430 19 A N 1.385 124.204 122.820 -0.002 0.000 2.553 19 A HA 0.044 4.364 4.320 0.000 0.000 0.258 19 A C 1.468 179.047 177.584 -0.008 0.000 1.069 19 A CA 0.438 52.476 52.037 0.002 0.000 0.767 19 A CB -0.689 18.313 19.000 0.005 0.000 0.997 19 A HN 1.116 nan 8.150 nan 0.000 0.512 20 c N 2.672 121.271 118.600 -0.002 0.000 2.397 20 c HA -0.203 4.367 4.570 0.000 0.000 0.282 20 c C 2.748 176.832 174.090 -0.009 0.000 1.252 20 c CA 1.229 57.556 56.329 -0.005 0.000 1.811 20 c CB -1.675 40.838 42.510 0.005 0.000 2.027 20 c HN 1.015 nan 8.230 nan 0.000 0.503 21 G N 0.643 109.439 108.800 -0.006 0.000 2.440 21 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 21 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 21 G C 1.341 176.233 174.900 -0.013 0.000 1.154 21 G CA 0.677 45.773 45.100 -0.007 0.000 0.767 21 G HN 0.393 nan 8.290 nan 0.000 0.552 22 L N 0.118 121.330 121.223 -0.018 0.000 2.081 22 L HA 0.079 4.419 4.340 0.000 0.000 0.212 22 L C 1.690 178.542 176.870 -0.030 0.000 1.080 22 L CA 0.946 55.770 54.840 -0.025 0.000 0.754 22 L CB -1.323 40.714 42.059 -0.035 0.000 0.893 22 L HN 0.170 nan 8.230 nan 0.000 0.433 23 L N -0.741 120.462 121.223 -0.032 0.000 2.360 23 L HA 0.313 4.653 4.340 0.000 0.000 0.271 23 L C 0.701 177.559 176.870 -0.020 0.000 1.057 23 L CA -0.894 53.926 54.840 -0.032 0.000 0.803 23 L CB 0.913 42.947 42.059 -0.041 0.000 1.207 23 L HN -0.100 nan 8.230 nan 0.000 0.445 24 R N 0.462 120.951 120.500 -0.018 0.000 2.623 24 R HA 0.059 4.399 4.340 0.000 0.000 0.271 24 R C -0.232 176.063 176.300 -0.009 0.000 1.043 24 R CA -0.056 56.037 56.100 -0.012 0.000 1.083 24 R CB 0.418 30.711 30.300 -0.011 0.000 0.974 24 R HN 0.667 nan 8.270 nan 0.000 0.436 25 T N 3.935 118.486 114.554 -0.006 0.000 2.738 25 T HA 0.087 4.437 4.350 0.000 0.000 0.277 25 T C -2.023 172.676 174.700 -0.001 0.000 0.981 25 T CA -1.279 60.820 62.100 -0.002 0.000 1.211 25 T CB 0.067 68.934 68.868 -0.001 0.000 0.932 25 T HN 0.410 nan 8.240 nan 0.000 0.522 26 P HA 0.041 nan 4.420 nan 0.000 0.251 26 P C 0.276 177.578 177.300 0.004 0.000 1.154 26 P CA -0.099 63.004 63.100 0.004 0.000 0.805 26 P CB 0.211 31.916 31.700 0.008 0.000 0.759 27 R N 6.246 126.747 120.500 0.002 0.000 2.501 27 R HA 0.009 4.349 4.340 0.000 0.000 0.319 27 R C -1.985 174.318 176.300 0.003 0.000 0.913 27 R CA -0.849 55.252 56.100 0.002 0.000 1.104 27 R CB -0.885 29.416 30.300 0.002 0.000 0.901 27 R HN 0.323 nan 8.270 nan 0.000 0.407 28 P HA 0.006 nan 4.420 nan 0.000 0.258 28 P C -0.685 176.617 177.300 0.003 0.000 1.214 28 P CA 0.481 63.583 63.100 0.003 0.000 0.872 28 P CB 0.578 32.279 31.700 0.003 0.000 0.890 29 K N 1.611 122.013 120.400 0.004 0.000 2.782 29 K HA 0.148 4.468 4.320 0.000 0.000 0.193 29 K C -1.259 175.344 176.600 0.004 0.000 1.592 29 K CA -0.114 56.176 56.287 0.004 0.000 1.247 29 K CB -0.996 31.507 32.500 0.004 0.000 1.691 29 K HN 0.335 nan 8.250 nan 0.000 0.605 30 P HA 0.383 nan 4.420 nan 0.000 0.296 30 P C -0.904 176.399 177.300 0.003 0.000 1.295 30 P CA -0.353 62.750 63.100 0.005 0.000 0.754 30 P CB 0.477 32.181 31.700 0.007 0.000 1.311 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 0.002 0.000 0.836 31 A CB 0.000 19.001 19.000 0.001 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486