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 2pq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLSRRSFMK ANAVAAAAAA AGLSVPGVAR AVVGQ 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 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 1.690 122.091 120.400 0.002 0.000 2.363 2 K HA 0.243 4.563 4.320 -0.000 0.000 0.240 2 K C -1.347 175.254 176.600 0.002 0.000 1.169 2 K CA -0.174 56.113 56.287 0.000 0.000 1.131 2 K CB -1.180 31.319 32.500 -0.001 0.000 1.771 2 K HN 0.104 8.355 8.250 0.002 0.000 0.380 3 L N 2.304 123.530 121.223 0.005 0.000 2.277 3 L HA 0.232 4.578 4.340 0.010 0.000 0.284 3 L C -0.327 176.549 176.870 0.010 0.000 1.028 3 L CA 0.005 54.850 54.840 0.009 0.000 0.835 3 L CB 0.694 42.760 42.059 0.012 0.000 1.215 3 L HN -0.047 8.144 8.230 0.005 0.042 0.425 4 S N 5.383 121.088 115.700 0.009 0.000 2.512 4 S HA 0.214 4.692 4.470 0.014 0.000 0.161 4 S C -0.991 173.613 174.600 0.007 0.000 1.383 4 S CA 0.504 58.708 58.200 0.006 0.000 1.248 4 S CB -0.043 63.152 63.200 -0.008 0.000 1.488 4 S HN 0.364 8.678 8.310 0.007 0.000 0.382 5 R N 1.901 122.425 120.500 0.039 0.000 1.961 5 R HA 0.018 4.402 4.340 0.073 0.000 0.056 5 R C -0.132 176.251 176.300 0.139 0.000 0.825 5 R CA 0.525 56.670 56.100 0.076 0.000 3.086 5 R CB 0.286 30.606 30.300 0.034 0.000 1.119 5 R HN 0.123 8.419 8.270 0.045 0.000 0.539 6 R N 1.003 121.555 120.500 0.087 0.000 2.211 6 R HA -0.262 4.125 4.340 0.078 0.000 0.240 6 R C 1.339 177.687 176.300 0.079 0.000 1.144 6 R CA 2.915 59.060 56.100 0.075 0.000 0.992 6 R CB -0.654 29.673 30.300 0.045 0.000 0.869 6 R HN 0.522 8.829 8.270 0.061 0.000 0.462 7 S N -2.094 113.663 115.700 0.095 0.000 2.395 7 S HA -0.165 4.334 4.470 0.048 0.000 0.225 7 S C 1.436 176.102 174.600 0.111 0.000 1.027 7 S CA 2.660 60.909 58.200 0.082 0.000 0.965 7 S CB -0.628 62.620 63.200 0.079 0.000 0.812 7 S HN -0.034 8.286 8.310 0.098 0.048 0.482 8 F N 2.969 122.919 119.950 -0.000 0.000 2.270 8 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 8 F C 1.055 176.855 175.800 -0.000 0.000 1.087 8 F CA 2.099 60.099 58.000 -0.000 0.000 1.365 8 F CB 0.566 39.566 39.000 -0.000 0.000 1.056 8 F HN -0.535 7.858 8.300 0.310 0.092 0.506 9 M N -0.197 119.547 119.600 0.241 0.000 2.099 9 M HA -0.421 4.058 4.480 -0.001 0.000 0.262 9 M C 1.450 177.712 176.300 -0.065 0.000 1.067 9 M CA 3.751 59.097 55.300 0.077 0.000 1.124 9 M CB 0.103 32.813 32.600 0.184 0.000 1.353 9 M HN 0.652 9.071 8.290 0.399 0.110 0.410 10 K N -0.814 119.573 120.400 -0.021 0.000 2.218 10 K HA -0.351 3.954 4.320 -0.025 0.000 0.205 10 K C 1.580 178.130 176.600 -0.084 0.000 1.046 10 K CA 3.413 59.678 56.287 -0.037 0.000 0.933 10 K CB -0.431 32.062 32.500 -0.012 0.000 0.728 10 K HN -0.422 7.738 8.250 0.028 0.107 0.454 11 A N -2.115 120.618 122.820 -0.145 0.000 1.873 11 A HA -0.191 4.061 4.320 -0.114 0.000 0.215 11 A C 2.474 179.948 177.584 -0.183 0.000 1.186 11 A CA 3.074 55.008 52.037 -0.173 0.000 0.616 11 A CB -0.697 18.151 19.000 -0.254 0.000 0.823 11 A HN -0.400 7.518 8.150 -0.163 0.134 0.442 12 N N -1.511 117.040 118.700 -0.247 0.000 2.290 12 N HA -0.118 4.528 4.740 -0.156 0.000 0.179 12 N C 1.970 177.421 175.510 -0.099 0.000 1.016 12 N CA 2.209 55.151 53.050 -0.180 0.000 0.871 12 N CB 0.386 38.736 38.487 -0.229 0.000 0.987 12 N HN -0.541 7.554 8.380 -0.339 0.081 0.431 13 A N 0.506 123.278 122.820 -0.081 0.000 1.892 13 A HA -0.258 4.044 4.320 -0.029 0.000 0.218 13 A C 1.985 179.546 177.584 -0.038 0.000 1.188 13 A CA 3.380 55.392 52.037 -0.041 0.000 0.631 13 A CB -0.608 18.377 19.000 -0.025 0.000 0.822 13 A HN 0.557 8.537 8.150 -0.101 0.110 0.447 14 V N -5.075 114.812 119.914 -0.044 0.000 2.469 14 V HA -0.420 3.684 4.120 -0.026 0.000 0.251 14 V C 1.570 177.642 176.094 -0.035 0.000 1.064 14 V CA 3.479 65.758 62.300 -0.035 0.000 1.066 14 V CB -1.270 30.530 31.823 -0.038 0.000 0.667 14 V HN -0.306 7.851 8.190 -0.055 0.000 0.461 15 A N -0.372 122.420 122.820 -0.046 0.000 1.972 15 A HA -0.216 4.083 4.320 -0.035 0.000 0.219 15 A C 1.185 178.751 177.584 -0.029 0.000 1.169 15 A CA 2.935 54.949 52.037 -0.040 0.000 0.635 15 A CB -1.000 17.969 19.000 -0.052 0.000 0.810 15 A HN -0.453 7.539 8.150 -0.060 0.122 0.446 16 A N -3.545 119.258 122.820 -0.028 0.000 2.220 16 A HA 0.178 4.488 4.320 -0.017 0.000 0.211 16 A C 0.705 178.280 177.584 -0.015 0.000 1.176 16 A CA 1.346 53.371 52.037 -0.019 0.000 0.834 16 A CB -0.076 18.914 19.000 -0.017 0.000 0.868 16 A HN -0.519 7.487 8.150 -0.033 0.124 0.488 17 A N -2.877 119.933 122.820 -0.016 0.000 2.115 17 A HA 0.194 4.508 4.320 -0.009 0.000 0.211 17 A C 1.244 178.820 177.584 -0.012 0.000 1.169 17 A CA 1.540 53.570 52.037 -0.012 0.000 0.787 17 A CB 0.612 19.605 19.000 -0.012 0.000 0.858 17 A HN 0.014 7.992 8.150 -0.021 0.159 0.474 18 A N -1.817 120.994 122.820 -0.015 0.000 1.861 18 A HA -0.054 4.373 4.320 -0.011 -0.114 0.212 18 A C 1.030 178.607 177.584 -0.012 0.000 1.199 18 A CA 2.728 54.758 52.037 -0.013 0.000 0.613 18 A CB -0.060 18.930 19.000 -0.016 0.000 0.846 18 A HN 0.481 8.516 8.150 -0.018 0.104 0.446 19 A N -3.483 119.329 122.820 -0.013 0.000 2.168 19 A HA -0.311 4.003 4.320 -0.010 0.000 0.215 19 A C 0.220 177.798 177.584 -0.009 0.000 1.152 19 A CA 2.332 54.363 52.037 -0.011 0.000 0.716 19 A CB -0.606 18.387 19.000 -0.012 0.000 0.794 19 A HN -0.345 7.796 8.150 -0.015 0.000 0.465 20 A N -2.633 120.181 122.820 -0.009 0.000 1.993 20 A HA 0.100 4.416 4.320 -0.006 0.000 0.202 20 A C 0.420 178.001 177.584 -0.006 0.000 1.461 20 A CA 0.398 52.431 52.037 -0.007 0.000 0.824 20 A CB 0.373 19.369 19.000 -0.007 0.000 1.024 20 A HN -0.220 7.859 8.150 -0.010 0.065 0.507 21 A N -2.483 120.334 122.820 -0.006 0.000 2.337 21 A HA 0.183 4.501 4.320 -0.004 0.000 0.227 21 A C 0.094 177.675 177.584 -0.005 0.000 1.259 21 A CA -0.865 51.169 52.037 -0.005 0.000 0.870 21 A CB -0.005 18.992 19.000 -0.005 0.000 0.927 21 A HN -0.380 7.643 8.150 -0.007 0.123 0.497 22 G N -1.621 107.175 108.800 -0.006 0.000 2.258 22 G HA2 -0.368 3.656 3.960 -0.007 0.000 0.274 22 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.274 22 G C -0.162 174.734 174.900 -0.007 0.000 1.021 22 G CA 0.964 46.060 45.100 -0.006 0.000 0.798 22 G HN -0.472 7.718 8.290 -0.007 0.096 0.507 23 L N -1.768 119.450 121.223 -0.008 0.000 2.440 23 L HA -0.160 4.176 4.340 -0.007 0.000 0.184 23 L C -0.103 176.762 176.870 -0.009 0.000 1.111 23 L CA 1.424 56.259 54.840 -0.008 0.000 0.910 23 L CB 0.676 42.730 42.059 -0.009 0.000 1.455 23 L HN -0.726 7.464 8.230 -0.008 0.035 0.523 24 S N -1.784 113.911 115.700 -0.009 0.000 2.632 24 S HA 0.053 4.518 4.470 -0.009 0.000 0.267 24 S C -0.691 173.902 174.600 -0.013 0.000 1.276 24 S CA -0.022 58.172 58.200 -0.010 0.000 0.998 24 S CB 0.865 64.059 63.200 -0.009 0.000 0.953 24 S HN -0.088 8.217 8.310 -0.009 0.000 0.547 25 V N 0.533 120.440 119.914 -0.013 0.000 2.217 25 V HA 0.422 4.531 4.120 -0.018 0.000 0.264 25 V C -1.206 174.878 176.094 -0.017 0.000 1.107 25 V CA -3.840 58.451 62.300 -0.015 0.000 0.913 25 V CB -1.019 30.796 31.823 -0.013 0.000 1.153 25 V HN 0.116 8.300 8.190 -0.011 0.000 0.469 26 P HA 0.002 4.413 4.420 -0.016 0.000 0.214 26 P C 0.199 177.485 177.300 -0.024 0.000 1.162 26 P CA 1.432 64.520 63.100 -0.020 0.000 0.871 26 P CB 0.587 32.273 31.700 -0.023 0.000 0.783 27 G N -3.882 104.899 108.800 -0.031 0.000 3.690 27 G HA2 0.072 4.014 3.960 -0.030 0.000 0.283 27 G HA3 0.072 4.005 3.960 -0.046 0.000 0.283 27 G C -0.177 174.703 174.900 -0.033 0.000 1.057 27 G CA -0.139 44.940 45.100 -0.035 0.000 0.821 27 G HN 0.232 8.501 8.290 -0.034 0.000 0.526 28 V N -1.377 118.521 119.914 -0.027 0.000 3.483 28 V HA 0.078 4.183 4.120 -0.025 0.000 0.301 28 V C -0.514 175.569 176.094 -0.018 0.000 1.389 28 V CA 0.314 62.600 62.300 -0.023 0.000 1.101 28 V CB 0.291 32.101 31.823 -0.022 0.000 0.971 28 V HN -0.207 7.897 8.190 -0.024 0.072 0.434 29 A N -0.094 122.716 122.820 -0.016 0.000 1.948 29 A HA 0.136 4.449 4.320 -0.012 0.000 0.197 29 A C -0.487 177.090 177.584 -0.012 0.000 1.911 29 A CA 0.269 52.298 52.037 -0.013 0.000 1.011 29 A CB 1.106 20.099 19.000 -0.011 0.000 1.119 29 A HN -0.419 7.656 8.150 -0.018 0.064 0.621 30 R N 0.768 121.261 120.500 -0.012 0.000 3.501 30 R HA -0.265 4.070 4.340 -0.008 0.000 0.332 30 R C -0.288 176.006 176.300 -0.011 0.000 0.776 30 R CA 1.257 57.351 56.100 -0.010 0.000 1.007 30 R CB -1.426 28.868 30.300 -0.011 0.000 0.929 30 R HN 0.355 8.617 8.270 -0.013 0.000 0.372 31 A N 2.517 125.332 122.820 -0.009 0.000 2.671 31 A HA 0.290 4.604 4.320 -0.009 0.000 0.265 31 A C 0.044 177.624 177.584 -0.006 0.000 1.148 31 A CA -0.131 51.901 52.037 -0.008 0.000 0.977 31 A CB 0.792 19.786 19.000 -0.009 0.000 1.242 31 A HN -0.124 8.022 8.150 -0.008 0.000 0.591 32 V N -2.872 117.038 119.914 -0.005 0.000 2.982 32 V HA -0.195 3.923 4.120 -0.004 0.000 0.265 32 V C 0.003 176.095 176.094 -0.003 0.000 1.122 32 V CA 1.349 63.647 62.300 -0.004 0.000 1.143 32 V CB -0.152 31.669 31.823 -0.004 0.000 0.726 32 V HN -0.473 7.713 8.190 -0.006 0.000 0.507 33 V N 0.003 119.915 119.914 -0.003 0.000 2.435 33 V HA 0.217 4.336 4.120 -0.002 0.000 0.290 33 V C -0.347 175.745 176.094 -0.002 0.000 1.030 33 V CA -0.415 61.884 62.300 -0.002 0.000 0.881 33 V CB 1.516 33.338 31.823 -0.002 0.000 0.983 33 V HN -0.703 7.418 8.190 -0.004 0.066 0.445 34 G N 4.719 113.519 108.800 -0.001 0.000 3.392 34 G HA2 0.203 4.162 3.960 -0.002 0.000 0.188 34 G HA3 0.203 4.163 3.960 -0.001 0.000 0.188 34 G C -0.980 173.921 174.900 0.001 0.000 1.485 34 G CA -0.248 44.852 45.100 -0.001 0.000 0.943 34 G HN -0.135 8.154 8.290 -0.001 0.000 0.627 35 Q N 0.000 119.801 119.800 0.001 0.000 0.000 35 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 35 Q CA 0.000 55.805 55.803 0.003 0.000 0.000 35 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 35 Q HN 0.000 8.271 8.270 0.001 0.000 0.000