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_K 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 0.000 176.885 177.300 -0.692 0.000 1.155 1 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 1 P CB 0.000 31.584 31.700 -0.193 0.000 0.726 2 T N -2.585 111.642 114.554 -0.545 0.000 4.372 2 T HA 0.095 4.445 4.350 0.000 0.000 0.294 2 T C -2.728 171.879 174.700 -0.154 0.000 0.949 2 T CA -0.001 61.762 62.100 -0.562 0.000 0.632 2 T CB -1.091 67.459 68.868 -0.529 0.000 1.049 2 T HN 0.370 nan 8.240 nan 0.000 0.781 3 P HA 0.139 nan 4.420 nan 0.000 0.238 3 P C -0.662 176.649 177.300 0.019 0.000 1.090 3 P CA 0.408 63.489 63.100 -0.031 0.000 0.944 3 P CB -0.519 31.166 31.700 -0.025 0.000 0.881 4 c N 3.874 122.495 118.600 0.034 0.000 2.417 4 c HA 0.306 4.876 4.570 0.000 0.000 0.324 4 c C 0.670 174.787 174.090 0.045 0.000 1.240 4 c CA -0.804 55.565 56.329 0.066 0.000 1.632 4 c CB 1.382 43.953 42.510 0.102 0.000 2.241 4 c HN 0.307 nan 8.230 nan 0.000 0.499 5 V N 5.190 125.131 119.914 0.045 0.000 2.901 5 V HA 0.061 4.181 4.120 0.000 0.000 0.307 5 V C -1.800 174.312 176.094 0.030 0.000 1.084 5 V CA -0.349 61.970 62.300 0.032 0.000 1.184 5 V CB 0.157 31.999 31.823 0.032 0.000 0.941 5 V HN 0.760 nan 8.190 nan 0.000 0.493 6 P HA 0.248 nan 4.420 nan 0.000 0.268 6 P C 0.413 177.725 177.300 0.021 0.000 1.208 6 P CA 1.090 64.202 63.100 0.020 0.000 0.777 6 P CB 0.504 32.213 31.700 0.014 0.000 0.875 7 A N 0.497 123.329 122.820 0.019 0.000 3.384 7 A HA -0.199 4.121 4.320 0.000 0.000 0.260 7 A C 0.170 177.766 177.584 0.021 0.000 1.168 7 A CA 0.843 52.890 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 0.599 nan 8.150 nan 0.000 0.934 8 E N -0.644 119.574 120.200 0.029 0.000 2.244 8 E HA 0.487 4.837 4.350 0.000 0.000 0.260 8 E C -0.827 175.803 176.600 0.051 0.000 0.884 8 E CA -0.420 56.002 56.400 0.037 0.000 0.777 8 E CB 1.692 31.422 29.700 0.050 0.000 1.197 8 E HN 0.436 nan 8.360 nan 0.000 0.416 9 c N 2.413 121.037 118.600 0.040 0.000 2.365 9 c HA 0.402 4.972 4.570 0.000 0.000 0.349 9 c C -0.011 174.128 174.090 0.080 0.000 1.191 9 c CA -0.742 55.623 56.329 0.060 0.000 2.114 9 c CB 0.094 42.622 42.510 0.029 0.000 2.367 9 c HN 0.714 nan 8.230 nan 0.000 0.530 10 F N 3.051 122.984 119.950 -0.030 0.000 2.471 10 F HA 0.202 4.729 4.527 0.000 0.000 0.365 10 F C 0.599 176.361 175.800 -0.064 0.000 1.095 10 F CA -0.001 57.975 58.000 -0.040 0.000 1.174 10 F CB 0.142 39.131 39.000 -0.018 0.000 1.105 10 F HN 0.541 nan 8.300 nan 0.000 0.535 11 D N 6.754 126.747 120.400 -0.679 0.000 2.339 11 D HA 0.083 4.723 4.640 0.000 0.000 0.241 11 D C 1.081 176.961 176.300 -0.701 0.000 1.183 11 D CA 0.023 53.696 54.000 -0.546 0.000 0.859 11 D CB 0.799 41.293 40.800 -0.510 0.000 1.067 11 D HN 0.708 nan 8.370 nan 0.000 0.484 12 L N 3.694 124.705 121.223 -0.354 0.000 2.456 12 L HA -0.138 4.202 4.340 0.000 0.000 0.224 12 L C 1.975 178.753 176.870 -0.153 0.000 1.148 12 L CA 0.230 54.957 54.840 -0.189 0.000 0.825 12 L CB -0.151 41.903 42.059 -0.008 0.000 0.937 12 L HN 0.420 nan 8.230 nan 0.000 0.450 13 L N -0.526 120.591 121.223 -0.177 0.000 2.071 13 L HA -0.033 4.307 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 1.540 56.311 54.840 -0.115 0.000 0.755 13 L CB -0.215 41.786 42.059 -0.097 0.000 0.915 13 L HN -0.044 nan 8.230 nan 0.000 0.445 14 V N -0.752 119.053 119.914 -0.183 0.000 3.380 14 V HA 0.048 4.168 4.120 0.000 0.000 0.268 14 V C 1.007 177.049 176.094 -0.087 0.000 1.168 14 V CA 0.551 62.782 62.300 -0.115 0.000 1.156 14 V CB -1.212 30.513 31.823 -0.163 0.000 0.785 14 V HN 0.584 nan 8.190 nan 0.000 0.487 15 R N 1.115 121.440 120.500 -0.291 0.000 3.336 15 R HA -0.176 4.164 4.340 0.000 0.000 0.260 15 R C 0.161 176.342 176.300 -0.198 0.000 1.032 15 R CA 0.959 56.878 56.100 -0.302 0.000 0.693 15 R CB -1.944 28.381 30.300 0.043 0.000 1.134 15 R HN 1.013 nan 8.270 nan 0.000 0.433 16 H N -3.392 115.310 119.070 -0.613 0.000 2.969 16 H HA 0.183 4.739 4.556 0.000 0.000 0.304 16 H C -0.595 174.640 175.328 -0.156 0.000 1.400 16 H CA -0.809 55.153 56.048 -0.143 0.000 1.182 16 H CB 0.758 30.518 29.762 -0.003 0.000 1.865 16 H HN 0.102 nan 8.280 nan 0.000 0.512 17 c N 1.702 120.433 118.600 0.217 0.000 2.642 17 c HA 0.440 5.010 4.570 0.000 0.000 0.420 17 c C 0.661 174.771 174.090 0.035 0.000 1.349 17 c CA -0.201 56.207 56.329 0.131 0.000 1.821 17 c CB -0.580 42.045 42.510 0.192 0.000 2.637 17 c HN 0.418 nan 8.230 nan 0.000 0.605 18 V N 2.429 122.314 119.914 -0.047 0.000 3.049 18 V HA 0.632 4.752 4.120 0.000 0.000 0.309 18 V C 0.237 176.321 176.094 -0.017 0.000 1.148 18 V CA -0.725 61.544 62.300 -0.052 0.000 0.990 18 V CB 1.903 33.631 31.823 -0.159 0.000 1.039 18 V HN 1.083 nan 8.190 nan 0.000 0.430 19 A N 1.419 124.238 122.820 -0.002 0.000 2.540 19 A HA 0.047 4.367 4.320 0.000 0.000 0.264 19 A C 1.476 179.055 177.584 -0.008 0.000 1.080 19 A CA 0.445 52.483 52.037 0.002 0.000 0.776 19 A CB -0.701 18.301 19.000 0.005 0.000 1.011 19 A HN 1.118 nan 8.150 nan 0.000 0.514 20 c N 2.665 121.264 118.600 -0.001 0.000 2.397 20 c HA -0.212 4.358 4.570 0.000 0.000 0.282 20 c C 2.755 176.840 174.090 -0.009 0.000 1.252 20 c CA 1.269 57.596 56.329 -0.004 0.000 1.811 20 c CB -1.671 40.842 42.510 0.005 0.000 2.027 20 c HN 1.015 nan 8.230 nan 0.000 0.503 21 G N 0.602 109.398 108.800 -0.006 0.000 2.469 21 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 21 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 21 G C 1.337 176.230 174.900 -0.012 0.000 1.150 21 G CA 0.683 45.779 45.100 -0.007 0.000 0.763 21 G HN 0.396 nan 8.290 nan 0.000 0.561 22 L N 0.100 121.313 121.223 -0.018 0.000 2.081 22 L HA 0.084 4.424 4.340 0.000 0.000 0.212 22 L C 1.685 178.537 176.870 -0.030 0.000 1.080 22 L CA 0.938 55.763 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 -0.742 120.462 121.223 -0.032 0.000 2.360 23 L HA 0.315 4.655 4.340 0.000 0.000 0.271 23 L C 0.695 177.553 176.870 -0.020 0.000 1.057 23 L CA -0.906 53.915 54.840 -0.032 0.000 0.803 23 L CB 0.922 42.958 42.059 -0.040 0.000 1.207 23 L HN -0.104 nan 8.230 nan 0.000 0.445 24 R N 0.481 120.970 120.500 -0.018 0.000 2.623 24 R HA 0.056 4.396 4.340 0.000 0.000 0.271 24 R C -0.231 176.064 176.300 -0.008 0.000 1.043 24 R CA -0.043 56.050 56.100 -0.012 0.000 1.083 24 R CB 0.402 30.695 30.300 -0.011 0.000 0.974 24 R HN 0.665 nan 8.270 nan 0.000 0.436 25 T N 3.936 118.487 114.554 -0.005 0.000 2.778 25 T HA 0.087 4.437 4.350 0.000 0.000 0.282 25 T C -2.024 172.676 174.700 -0.001 0.000 0.983 25 T CA -1.283 60.816 62.100 -0.002 0.000 1.193 25 T CB 0.088 68.955 68.868 -0.001 0.000 0.938 25 T HN 0.407 nan 8.240 nan 0.000 0.523 26 P HA 0.048 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 -0.108 62.995 63.100 0.004 0.000 0.805 26 P CB 0.206 31.912 31.700 0.009 0.000 0.759 27 R N 6.235 126.737 120.500 0.003 0.000 2.501 27 R HA 0.005 4.345 4.340 0.000 0.000 0.319 27 R C -1.981 174.321 176.300 0.004 0.000 0.913 27 R CA -0.831 55.270 56.100 0.002 0.000 1.104 27 R CB -0.894 29.408 30.300 0.002 0.000 0.901 27 R HN 0.324 nan 8.270 nan 0.000 0.407 28 P HA 0.007 nan 4.420 nan 0.000 0.258 28 P C -0.679 176.623 177.300 0.003 0.000 1.214 28 P CA 0.461 63.563 63.100 0.003 0.000 0.872 28 P CB 0.601 32.303 31.700 0.003 0.000 0.890 29 K N 2.043 122.445 120.400 0.004 0.000 3.019 29 K HA 0.127 4.447 4.320 0.000 0.000 0.192 29 K C -1.633 174.969 176.600 0.004 0.000 1.680 29 K CA -0.043 56.247 56.287 0.004 0.000 1.375 29 K CB -0.987 31.515 32.500 0.004 0.000 1.968 29 K HN 0.252 nan 8.250 nan 0.000 0.624 30 P HA 0.148 nan 4.420 nan 0.000 0.264 30 P C -0.589 176.713 177.300 0.004 0.000 1.537 30 P CA 0.156 63.259 63.100 0.005 0.000 1.189 30 P CB 0.340 32.044 31.700 0.007 0.000 1.687 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