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_L 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 0.000 176.946 177.300 -0.590 0.000 1.155 1 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 1 P CB 0.000 31.608 31.700 -0.154 0.000 0.726 2 T N -0.774 113.467 114.554 -0.522 0.000 3.176 2 T HA 0.202 4.552 4.350 0.000 0.000 0.263 2 T C -2.127 172.472 174.700 -0.169 0.000 1.021 2 T CA -0.455 61.328 62.100 -0.530 0.000 0.905 2 T CB -0.253 68.348 68.868 -0.446 0.000 1.057 2 T HN 0.111 nan 8.240 nan 0.000 0.558 3 P HA 0.322 nan 4.420 nan 0.000 0.268 3 P C -0.726 176.586 177.300 0.021 0.000 1.282 3 P CA -0.220 62.862 63.100 -0.030 0.000 0.880 3 P CB -0.317 31.369 31.700 -0.023 0.000 0.971 4 c N 3.589 122.210 118.600 0.035 0.000 2.417 4 c HA 0.331 4.901 4.570 0.000 0.000 0.324 4 c C 0.664 174.780 174.090 0.044 0.000 1.240 4 c CA -0.785 55.584 56.329 0.067 0.000 1.632 4 c CB 1.498 44.069 42.510 0.102 0.000 2.241 4 c HN 0.333 nan 8.230 nan 0.000 0.499 5 V N 5.121 125.062 119.914 0.044 0.000 2.901 5 V HA 0.062 4.182 4.120 0.000 0.000 0.307 5 V C -1.801 174.311 176.094 0.030 0.000 1.084 5 V CA -0.348 61.971 62.300 0.032 0.000 1.184 5 V CB 0.160 32.002 31.823 0.031 0.000 0.941 5 V HN 0.759 nan 8.190 nan 0.000 0.493 6 P HA 0.257 nan 4.420 nan 0.000 0.268 6 P C 0.407 177.719 177.300 0.020 0.000 1.208 6 P CA 1.070 64.181 63.100 0.020 0.000 0.777 6 P CB 0.514 32.223 31.700 0.014 0.000 0.875 7 A N 0.454 123.285 122.820 0.019 0.000 3.384 7 A HA -0.199 4.121 4.320 0.000 0.000 0.260 7 A C 0.172 177.768 177.584 0.020 0.000 1.168 7 A CA 0.848 52.895 52.037 0.017 0.000 1.253 7 A CB -2.346 16.663 19.000 0.015 0.000 1.122 7 A HN 0.599 nan 8.150 nan 0.000 0.934 8 E N -0.644 119.573 120.200 0.029 0.000 2.241 8 E HA 0.486 4.837 4.350 0.000 0.000 0.263 8 E C -0.824 175.805 176.600 0.049 0.000 0.882 8 E CA -0.419 56.002 56.400 0.036 0.000 0.769 8 E CB 1.690 31.420 29.700 0.049 0.000 1.185 8 E HN 0.436 nan 8.360 nan 0.000 0.415 9 c N 2.405 121.027 118.600 0.038 0.000 2.365 9 c HA 0.402 4.972 4.570 0.000 0.000 0.349 9 c C -0.011 174.126 174.090 0.078 0.000 1.191 9 c CA -0.738 55.626 56.329 0.059 0.000 2.114 9 c CB 0.098 42.624 42.510 0.027 0.000 2.367 9 c HN 0.713 nan 8.230 nan 0.000 0.530 10 F N 3.051 122.983 119.950 -0.030 0.000 2.471 10 F HA 0.205 4.732 4.527 0.000 0.000 0.365 10 F C 0.592 176.354 175.800 -0.064 0.000 1.095 10 F CA -0.021 57.955 58.000 -0.040 0.000 1.174 10 F CB 0.136 39.125 39.000 -0.018 0.000 1.105 10 F HN 0.541 nan 8.300 nan 0.000 0.535 11 D N 6.728 126.716 120.400 -0.687 0.000 2.339 11 D HA 0.083 4.723 4.640 0.000 0.000 0.241 11 D C 1.073 176.953 176.300 -0.700 0.000 1.183 11 D CA 0.024 53.696 54.000 -0.547 0.000 0.859 11 D CB 0.808 41.304 40.800 -0.506 0.000 1.067 11 D HN 0.708 nan 8.370 nan 0.000 0.484 12 L N 3.701 124.712 121.223 -0.354 0.000 2.456 12 L HA -0.134 4.206 4.340 0.000 0.000 0.224 12 L C 1.975 178.755 176.870 -0.151 0.000 1.148 12 L CA 0.224 54.952 54.840 -0.187 0.000 0.825 12 L CB -0.143 41.911 42.059 -0.009 0.000 0.937 12 L HN 0.420 nan 8.230 nan 0.000 0.450 13 L N -0.540 120.577 121.223 -0.176 0.000 2.071 13 L HA -0.031 4.309 4.340 0.000 0.000 0.201 13 L C 2.144 178.944 176.870 -0.117 0.000 1.076 13 L CA 1.529 56.302 54.840 -0.113 0.000 0.755 13 L CB -0.191 41.811 42.059 -0.096 0.000 0.915 13 L HN -0.044 nan 8.230 nan 0.000 0.445 14 V N -0.776 119.030 119.914 -0.179 0.000 3.380 14 V HA 0.058 4.178 4.120 0.000 0.000 0.268 14 V C 1.005 177.054 176.094 -0.075 0.000 1.168 14 V CA 0.526 62.761 62.300 -0.108 0.000 1.156 14 V CB -1.204 30.526 31.823 -0.155 0.000 0.785 14 V HN 0.581 nan 8.190 nan 0.000 0.487 15 R N 1.113 121.447 120.500 -0.278 0.000 3.336 15 R HA -0.176 4.165 4.340 0.000 0.000 0.260 15 R C 0.159 176.353 176.300 -0.177 0.000 1.032 15 R CA 0.961 56.891 56.100 -0.282 0.000 0.693 15 R CB -1.939 28.394 30.300 0.055 0.000 1.134 15 R HN 1.012 nan 8.270 nan 0.000 0.433 16 H N -3.394 115.317 119.070 -0.599 0.000 2.969 16 H HA 0.184 4.740 4.556 0.000 0.000 0.304 16 H C -0.591 174.644 175.328 -0.156 0.000 1.400 16 H CA -0.807 55.159 56.048 -0.136 0.000 1.182 16 H CB 0.757 30.519 29.762 0.001 0.000 1.865 16 H HN 0.101 nan 8.280 nan 0.000 0.512 17 c N 1.714 120.441 118.600 0.211 0.000 2.642 17 c HA 0.435 5.005 4.570 0.000 0.000 0.420 17 c C 0.665 174.770 174.090 0.025 0.000 1.349 17 c CA -0.199 56.205 56.329 0.124 0.000 1.821 17 c CB -0.621 42.002 42.510 0.189 0.000 2.637 17 c HN 0.417 nan 8.230 nan 0.000 0.605 18 V N 2.469 122.350 119.914 -0.054 0.000 3.049 18 V HA 0.634 4.754 4.120 0.000 0.000 0.309 18 V C 0.246 176.328 176.094 -0.020 0.000 1.148 18 V CA -0.731 61.535 62.300 -0.058 0.000 0.990 18 V CB 1.896 33.622 31.823 -0.163 0.000 1.039 18 V HN 1.082 nan 8.190 nan 0.000 0.430 19 A N 1.391 124.209 122.820 -0.004 0.000 2.553 19 A HA 0.047 4.367 4.320 0.000 0.000 0.258 19 A C 1.473 179.051 177.584 -0.009 0.000 1.069 19 A CA 0.440 52.477 52.037 0.001 0.000 0.767 19 A CB -0.690 18.312 19.000 0.004 0.000 0.997 19 A HN 1.116 nan 8.150 nan 0.000 0.512 20 c N 2.680 121.278 118.600 -0.003 0.000 2.397 20 c HA -0.209 4.361 4.570 0.000 0.000 0.282 20 c C 2.761 176.846 174.090 -0.010 0.000 1.252 20 c CA 1.256 57.581 56.329 -0.005 0.000 1.811 20 c CB -1.675 40.837 42.510 0.004 0.000 2.027 20 c HN 1.017 nan 8.230 nan 0.000 0.503 21 G N 0.659 109.455 108.800 -0.007 0.000 2.469 21 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 21 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 21 G C 1.334 176.226 174.900 -0.013 0.000 1.150 21 G CA 0.708 45.803 45.100 -0.007 0.000 0.763 21 G HN 0.396 nan 8.290 nan 0.000 0.561 22 L N 0.089 121.301 121.223 -0.019 0.000 2.081 22 L HA 0.078 4.418 4.340 0.000 0.000 0.212 22 L C 1.672 178.524 176.870 -0.031 0.000 1.080 22 L CA 0.944 55.769 54.840 -0.026 0.000 0.754 22 L CB -1.320 40.718 42.059 -0.036 0.000 0.893 22 L HN 0.173 nan 8.230 nan 0.000 0.433 23 L N -0.773 120.430 121.223 -0.033 0.000 2.360 23 L HA 0.323 4.664 4.340 0.000 0.000 0.271 23 L C 0.693 177.551 176.870 -0.020 0.000 1.057 23 L CA -0.915 53.905 54.840 -0.032 0.000 0.803 23 L CB 0.985 43.019 42.059 -0.041 0.000 1.207 23 L HN -0.110 nan 8.230 nan 0.000 0.445 24 R N 0.457 120.946 120.500 -0.018 0.000 2.623 24 R HA 0.059 4.399 4.340 0.000 0.000 0.271 24 R C -0.236 176.059 176.300 -0.009 0.000 1.043 24 R CA -0.047 56.046 56.100 -0.012 0.000 1.083 24 R CB 0.413 30.706 30.300 -0.011 0.000 0.974 24 R HN 0.663 nan 8.270 nan 0.000 0.436 25 T N 3.961 118.512 114.554 -0.006 0.000 2.758 25 T HA 0.090 4.440 4.350 0.000 0.000 0.281 25 T C -2.024 172.675 174.700 -0.001 0.000 0.963 25 T CA -1.287 60.812 62.100 -0.002 0.000 1.201 25 T CB 0.074 68.941 68.868 -0.001 0.000 0.906 25 T HN 0.410 nan 8.240 nan 0.000 0.528 26 P HA 0.035 nan 4.420 nan 0.000 0.251 26 P C 0.277 177.580 177.300 0.004 0.000 1.154 26 P CA -0.087 63.016 63.100 0.004 0.000 0.805 26 P CB 0.208 31.913 31.700 0.008 0.000 0.759 27 R N 6.257 126.758 120.500 0.003 0.000 2.501 27 R HA 0.009 4.349 4.340 0.000 0.000 0.319 27 R C -1.993 174.309 176.300 0.003 0.000 0.913 27 R CA -0.858 55.243 56.100 0.002 0.000 1.104 27 R CB -0.883 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 0.007 nan 4.420 nan 0.000 0.258 28 P C -0.687 176.615 177.300 0.003 0.000 1.214 28 P CA 0.478 63.581 63.100 0.003 0.000 0.872 28 P CB 0.577 32.279 31.700 0.003 0.000 0.890 29 K N 1.609 122.011 120.400 0.004 0.000 2.705 29 K HA 0.140 4.461 4.320 0.000 0.000 0.197 29 K C -1.171 175.432 176.600 0.004 0.000 1.624 29 K CA -0.129 56.160 56.287 0.004 0.000 1.197 29 K CB -1.045 31.458 32.500 0.004 0.000 1.603 29 K HN 0.341 nan 8.250 nan 0.000 0.597 30 P HA 0.300 nan 4.420 nan 0.000 0.300 30 P C -0.761 176.541 177.300 0.003 0.000 1.294 30 P CA -0.274 62.829 63.100 0.005 0.000 0.757 30 P CB 0.357 32.061 31.700 0.007 0.000 1.377 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 19.001 19.000 0.001 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486