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 2po8_1_A DATA FIRST_RESID 1 DATA SEQUENCE CPKILKKcRR DSDcPGACIc RGNGYcGSGS DGGV 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 C HA 0.000 4.453 4.460 -0.012 0.000 0.325 1 C C 0.000 174.985 174.990 -0.009 0.000 1.270 1 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 1 C CB 0.000 27.731 27.740 -0.015 0.000 2.134 2 P HA -0.030 4.391 4.420 0.001 0.000 0.265 2 P C -0.692 176.606 177.300 -0.004 0.000 1.193 2 P CA 0.124 63.223 63.100 -0.002 0.000 0.765 2 P CB 0.274 31.975 31.700 0.002 0.000 0.823 3 K N 1.492 121.893 120.400 0.002 0.000 2.244 3 K HA 0.070 4.388 4.320 -0.003 0.000 0.200 3 K C 0.223 176.829 176.600 0.010 0.000 1.052 3 K CA 0.273 56.562 56.287 0.002 0.000 0.980 3 K CB 0.350 32.852 32.500 0.003 0.000 0.838 3 K HN 0.468 8.720 8.250 0.004 0.000 0.481 4 I N 0.178 120.758 120.570 0.016 0.000 2.331 4 I HA 0.007 4.194 4.170 0.028 0.000 0.292 4 I C -2.083 174.059 176.117 0.042 0.000 0.998 4 I CA -0.440 60.876 61.300 0.026 0.000 1.267 4 I CB 0.639 38.653 38.000 0.022 0.000 1.386 4 I HN -0.236 7.982 8.210 0.014 0.000 0.476 5 L N 2.062 123.324 121.223 0.066 0.000 2.591 5 L HA 0.421 4.822 4.340 0.101 0.000 0.257 5 L C -2.536 174.433 176.870 0.165 0.000 0.935 5 L CA -0.287 54.624 54.840 0.117 0.000 0.873 5 L CB 1.989 44.123 42.059 0.125 0.000 1.397 5 L HN -0.067 8.200 8.230 0.062 0.000 0.414 6 K N -0.874 119.622 120.400 0.160 0.000 2.548 6 K HA 0.203 4.603 4.320 0.132 0.000 0.282 6 K C -1.521 175.015 176.600 -0.107 0.000 1.006 6 K CA -1.776 54.556 56.287 0.074 0.000 0.892 6 K CB 3.097 35.609 32.500 0.020 0.000 1.499 6 K HN -0.169 8.244 8.250 0.144 -0.077 0.433 7 K N 1.881 122.117 120.400 -0.274 0.000 2.489 7 K HA 0.146 4.193 4.320 -0.803 -0.210 0.278 7 K C -0.172 176.294 176.600 -0.223 0.000 1.000 7 K CA 1.068 57.098 56.287 -0.429 0.000 1.012 7 K CB -0.429 31.881 32.500 -0.317 0.000 0.903 7 K HN 0.155 8.299 8.250 -0.176 0.000 0.485 8 c N 2.445 120.919 118.600 -0.211 0.000 2.880 8 c HA 0.589 5.107 4.570 -0.087 0.000 0.320 8 c C -1.356 172.683 174.090 -0.085 0.000 1.176 8 c CA -2.325 53.942 56.329 -0.104 0.000 1.390 8 c CB 4.113 46.590 42.510 -0.055 0.000 1.846 8 c HN 0.633 8.583 8.230 -0.299 0.100 0.478 9 R N 0.648 121.114 120.500 -0.056 0.000 2.565 9 R HA 0.219 4.535 4.340 -0.040 0.000 0.347 9 R C -1.081 175.205 176.300 -0.023 0.000 1.010 9 R CA -0.634 55.442 56.100 -0.040 0.000 1.126 9 R CB 0.488 30.764 30.300 -0.038 0.000 1.331 9 R HN 0.789 9.431 8.270 -0.049 -0.402 0.552 10 R N -2.860 117.628 120.500 -0.019 0.000 2.979 10 R HA 0.135 4.471 4.340 -0.006 0.000 0.286 10 R C -1.572 174.723 176.300 -0.007 0.000 0.972 10 R CA -0.474 55.620 56.100 -0.010 0.000 0.828 10 R CB 0.511 30.805 30.300 -0.010 0.000 1.368 10 R HN -0.915 7.304 8.270 -0.025 0.037 0.511 11 D N -1.141 119.257 120.400 -0.003 0.000 2.097 11 D HA -0.283 4.358 4.640 0.002 0.000 0.195 11 D C 1.240 177.539 176.300 -0.003 0.000 0.989 11 D CA 2.867 56.867 54.000 -0.001 0.000 0.827 11 D CB -0.923 39.877 40.800 0.001 0.000 0.966 11 D HN 0.347 8.715 8.370 -0.003 0.000 0.456 12 S N -2.457 113.241 115.700 -0.005 0.000 2.420 12 S HA -0.258 4.210 4.470 -0.004 0.000 0.237 12 S C 0.495 175.090 174.600 -0.008 0.000 1.023 12 S CA 2.310 60.507 58.200 -0.006 0.000 0.991 12 S CB -0.858 62.338 63.200 -0.006 0.000 0.792 12 S HN 0.127 8.434 8.310 -0.005 0.000 0.488 13 D N -0.151 120.242 120.400 -0.012 0.000 2.350 13 D HA -0.001 4.628 4.640 -0.018 0.000 0.216 13 D C -0.987 175.306 176.300 -0.012 0.000 0.968 13 D CA 1.509 55.499 54.000 -0.017 0.000 0.894 13 D CB 0.915 41.698 40.800 -0.028 0.000 0.909 13 D HN -0.562 7.653 8.370 -0.012 0.148 0.520 14 c N -1.678 116.919 118.600 -0.005 0.000 2.783 14 c HA 0.413 4.983 4.570 -0.000 0.000 0.312 14 c C -2.424 171.667 174.090 0.003 0.000 1.182 14 c CA -3.143 53.186 56.329 0.001 0.000 1.432 14 c CB 2.423 44.937 42.510 0.007 0.000 1.933 14 c HN -0.137 7.912 8.230 -0.004 0.178 0.473 15 P HA 0.027 4.448 4.420 0.002 0.000 0.271 15 P C 0.570 177.873 177.300 0.005 0.000 1.233 15 P CA -0.406 62.697 63.100 0.004 0.000 0.789 15 P CB 1.203 32.906 31.700 0.004 0.000 0.951 16 G N -1.506 107.297 108.800 0.004 0.000 2.740 16 G HA2 -0.190 3.773 3.960 0.005 0.000 0.208 16 G HA3 -0.190 3.772 3.960 0.004 0.000 0.208 16 G C -0.015 174.889 174.900 0.006 0.000 1.148 16 G CA 0.589 45.692 45.100 0.005 0.000 0.795 16 G HN 0.230 8.522 8.290 0.003 0.000 0.526 17 A N -1.949 120.876 122.820 0.007 0.000 2.067 17 A HA 0.102 4.426 4.320 0.007 0.000 0.217 17 A C -0.922 176.668 177.584 0.010 0.000 1.156 17 A CA 0.968 53.010 52.037 0.008 0.000 0.683 17 A CB 0.351 19.355 19.000 0.008 0.000 0.808 17 A HN -0.197 7.824 8.150 0.007 0.132 0.455 18 C N -5.803 113.504 119.300 0.011 0.000 3.316 18 C HA 0.287 4.754 4.460 0.013 0.000 0.360 18 C C -2.233 172.766 174.990 0.015 0.000 1.560 18 C CA -0.596 58.430 59.018 0.014 0.000 1.229 18 C CB 4.468 32.220 27.740 0.020 0.000 1.823 18 C HN -0.534 7.664 8.230 0.011 0.038 0.440 19 I N -4.411 116.170 120.570 0.018 0.000 2.647 19 I HA 0.473 4.652 4.170 0.014 0.000 0.295 19 I C -1.669 174.463 176.117 0.025 0.000 1.078 19 I CA -2.669 58.641 61.300 0.017 0.000 1.048 19 I CB 2.664 40.673 38.000 0.014 0.000 1.239 19 I HN 0.715 8.830 8.210 0.021 0.108 0.421 20 c N 6.570 125.183 118.600 0.022 0.000 2.657 20 c HA -0.122 4.614 4.570 0.040 -0.141 0.404 20 c C 0.442 174.553 174.090 0.035 0.000 1.369 20 c CA 0.398 56.744 56.329 0.028 0.000 1.665 20 c CB -1.908 40.610 42.510 0.012 0.000 2.453 20 c HN 0.583 8.822 8.230 0.015 0.000 0.599 21 R N 7.834 128.367 120.500 0.055 0.000 2.574 21 R HA 0.106 4.468 4.340 0.036 0.000 0.266 21 R C 1.986 178.320 176.300 0.056 0.000 1.157 21 R CA -1.484 54.648 56.100 0.052 0.000 1.187 21 R CB 0.588 30.922 30.300 0.057 0.000 1.179 21 R HN 0.699 9.013 8.270 0.074 0.000 0.600 22 G N 1.137 109.964 108.800 0.046 0.000 2.471 22 G HA2 -0.219 3.761 3.960 0.035 0.000 0.219 22 G HA3 -0.219 3.761 3.960 0.034 0.000 0.219 22 G C -0.117 174.822 174.900 0.065 0.000 1.125 22 G CA 1.437 46.562 45.100 0.043 0.000 0.775 22 G HN 0.490 8.803 8.290 0.039 0.000 0.548 23 N N -0.804 117.956 118.700 0.099 0.000 2.521 23 N HA -0.089 4.721 4.740 0.117 0.000 0.188 23 N C 1.046 176.720 175.510 0.274 0.000 1.146 23 N CA -0.625 52.520 53.050 0.159 0.000 0.893 23 N CB -0.887 37.677 38.487 0.129 0.000 0.975 23 N HN -0.342 8.054 8.380 0.090 0.038 0.451 24 G N -0.641 108.253 108.800 0.156 0.000 2.160 24 G HA2 -0.321 3.749 3.960 -0.012 0.000 0.244 24 G HA3 -0.321 3.616 3.960 -0.040 0.000 0.244 24 G C -1.846 172.987 174.900 -0.112 0.000 1.022 24 G CA 0.550 45.660 45.100 0.017 0.000 0.741 24 G HN -0.159 8.107 8.290 0.113 0.092 0.508 25 Y N -3.078 117.222 120.300 -0.000 0.000 2.581 25 Y HA 0.802 5.624 4.550 -0.000 -0.272 0.345 25 Y C -0.635 175.265 175.900 -0.000 0.000 1.036 25 Y CA -2.441 55.659 58.100 -0.000 0.000 1.042 25 Y CB 3.292 41.752 38.460 -0.000 0.000 1.289 25 Y HN -0.871 7.565 8.280 0.260 0.000 0.471 26 c N 0.333 119.031 118.600 0.163 0.000 2.653 26 c HA -0.083 4.629 4.570 0.065 -0.103 0.421 26 c C 0.416 174.557 174.090 0.085 0.000 1.334 26 c CA 1.063 57.447 56.329 0.091 0.000 1.885 26 c CB -1.206 41.342 42.510 0.063 0.000 2.645 26 c HN 0.116 8.537 8.230 0.179 -0.084 0.601 27 G N 5.124 113.957 108.800 0.055 0.000 2.609 27 G HA2 0.315 4.296 3.960 0.036 0.000 0.308 27 G HA3 0.315 4.296 3.960 0.035 0.000 0.308 27 G C -1.899 173.016 174.900 0.025 0.000 1.369 27 G CA -0.943 44.180 45.100 0.038 0.000 0.958 27 G HN 0.849 9.046 8.290 0.047 0.121 0.499 28 S N 5.519 121.230 115.700 0.019 0.000 2.572 28 S HA -0.255 4.224 4.470 0.015 0.000 0.279 28 S C 1.713 176.320 174.600 0.010 0.000 1.341 28 S CA 0.510 58.718 58.200 0.013 0.000 1.043 28 S CB 0.506 63.712 63.200 0.010 0.000 0.887 28 S HN 0.362 8.683 8.310 0.018 0.000 0.516 29 G N 2.597 111.402 108.800 0.009 0.000 2.442 29 G HA2 -0.270 3.695 3.960 0.008 0.000 0.219 29 G HA3 -0.270 3.694 3.960 0.007 0.000 0.219 29 G C 0.292 175.195 174.900 0.005 0.000 1.141 29 G CA 1.990 47.094 45.100 0.007 0.000 0.763 29 G HN 0.558 8.854 8.290 0.009 0.000 0.554 30 S N 0.710 116.413 115.700 0.005 0.000 2.667 30 S HA 0.168 4.639 4.470 0.003 0.000 0.251 30 S C -0.103 174.498 174.600 0.002 0.000 1.075 30 S CA 0.153 58.355 58.200 0.003 0.000 1.130 30 S CB -0.968 62.234 63.200 0.002 0.000 0.795 30 S HN -0.247 8.051 8.310 0.005 0.015 0.462 31 D N 1.239 121.640 120.400 0.002 0.000 2.178 31 D HA -0.014 4.855 4.640 -0.001 -0.230 0.202 31 D C 1.814 178.113 176.300 -0.001 0.000 0.974 31 D CA 1.487 55.487 54.000 0.000 0.000 0.841 31 D CB -0.461 40.340 40.800 0.001 0.000 0.953 31 D HN -0.550 7.723 8.370 0.004 0.099 0.478 32 G N -0.908 107.891 108.800 -0.000 0.000 3.353 32 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.247 32 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.247 32 G C -0.658 174.241 174.900 -0.001 0.000 1.025 32 G CA 0.029 45.128 45.100 -0.001 0.000 1.863 32 G HN 0.151 8.422 8.290 0.001 0.019 0.635 33 G N 0.262 109.061 108.800 -0.002 0.000 4.212 33 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.199 33 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.199 33 G C -1.607 173.291 174.900 -0.003 0.000 0.986 33 G CA 0.585 45.683 45.100 -0.002 0.000 0.985 33 G HN 0.064 8.237 8.290 -0.003 0.115 0.378 34 V N 0.000 119.912 119.914 -0.003 0.000 2.409 34 V HA 0.000 4.086 4.120 -0.005 0.031 0.244 34 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 34 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 34 V HN 0.000 8.189 8.190 -0.002 0.000 0.556