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 1b4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISSVCVSSY RGRKXGNKPP XKTCLKEEMA 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 I N 2.322 122.901 120.570 0.015 0.000 2.330 2 I HA 0.273 4.450 4.170 0.013 0.000 0.289 2 I C -0.014 176.112 176.117 0.015 0.000 1.001 2 I CA -1.166 60.143 61.300 0.015 0.000 1.193 2 I CB -0.231 37.781 38.000 0.021 0.000 1.345 2 I HN 0.407 8.628 8.210 0.017 0.000 0.461 3 S N 9.193 124.900 115.700 0.011 0.000 2.670 3 S HA -0.126 4.349 4.470 0.009 0.000 0.308 3 S C -0.752 173.856 174.600 0.013 0.000 1.232 3 S CA 1.590 59.797 58.200 0.010 0.000 1.126 3 S CB 0.113 63.318 63.200 0.008 0.000 0.897 3 S HN 0.487 8.803 8.310 0.010 0.000 0.508 4 S N 4.116 119.825 115.700 0.014 0.000 2.971 4 S HA 0.219 4.700 4.470 0.019 0.000 0.320 4 S C -1.449 173.160 174.600 0.015 0.000 1.111 4 S CA -0.522 57.689 58.200 0.019 0.000 0.870 4 S CB 1.813 65.031 63.200 0.029 0.000 1.331 4 S HN -0.118 8.199 8.310 0.012 0.000 0.635 5 V N 2.036 121.961 119.914 0.018 0.000 4.219 5 V HA 0.172 4.297 4.120 0.009 0.000 0.275 5 V C 0.754 176.853 176.094 0.008 0.000 1.240 5 V CA -1.770 60.537 62.300 0.013 0.000 0.821 5 V CB 0.267 32.100 31.823 0.017 0.000 1.250 5 V HN 0.025 8.230 8.190 0.026 0.000 0.428 6 C N -0.492 118.811 119.300 0.004 0.000 2.401 6 C HA -0.144 4.310 4.460 -0.011 0.000 0.276 6 C C 0.570 175.549 174.990 -0.017 0.000 1.233 6 C CA 2.208 61.222 59.018 -0.007 0.000 1.753 6 C CB -0.763 26.974 27.740 -0.006 0.000 2.029 6 C HN -0.198 8.036 8.230 0.007 0.000 0.478 7 V N 0.728 120.641 119.914 -0.002 0.000 3.051 7 V HA 0.003 4.075 4.120 -0.081 0.000 0.306 7 V C 0.160 176.253 176.094 -0.002 0.000 1.083 7 V CA 0.577 62.868 62.300 -0.015 0.000 1.104 7 V CB 0.504 32.370 31.823 0.071 0.000 1.027 7 V HN -0.629 7.561 8.190 0.015 0.009 0.483 8 S N 1.058 116.737 115.700 -0.035 0.000 2.679 8 S HA -0.028 4.446 4.470 0.007 0.000 0.233 8 S C -0.488 174.175 174.600 0.106 0.000 0.951 8 S CA 0.232 58.438 58.200 0.010 0.000 0.973 8 S CB -0.140 63.032 63.200 -0.046 0.000 0.778 8 S HN 0.036 8.258 8.310 -0.147 0.000 0.477 9 S N -2.471 113.330 115.700 0.168 0.000 3.445 9 S HA -0.269 4.293 4.470 0.153 0.000 0.319 9 S C -0.774 173.958 174.600 0.220 0.000 1.209 9 S CA 0.896 59.197 58.200 0.168 0.000 0.934 9 S CB -0.340 62.911 63.200 0.085 0.000 0.999 9 S HN -0.153 8.151 8.310 0.157 0.100 0.582 10 Y N -1.838 118.462 120.300 -0.000 0.000 2.394 10 Y HA -0.121 4.429 4.550 -0.000 0.000 0.351 10 Y C 0.171 176.071 175.900 -0.000 0.000 1.272 10 Y CA -1.198 56.902 58.100 -0.000 0.000 1.508 10 Y CB 0.154 38.614 38.460 -0.000 0.000 1.369 10 Y HN -0.573 8.056 8.280 0.666 0.051 0.639 11 R N -0.888 119.476 120.500 -0.227 0.000 2.139 11 R HA -0.358 3.863 4.340 -0.198 0.000 0.243 11 R C 1.510 177.460 176.300 -0.583 0.000 1.145 11 R CA 2.793 58.711 56.100 -0.304 0.000 0.976 11 R CB -0.418 29.786 30.300 -0.159 0.000 0.866 11 R HN 0.430 8.682 8.270 -0.030 0.000 0.449 12 G N -3.913 104.130 108.800 -1.262 0.000 3.414 12 G HA2 0.057 3.625 3.960 -0.522 0.000 0.258 12 G HA3 0.057 3.349 3.960 -1.113 0.000 0.258 12 G C -0.748 173.565 174.900 -0.978 0.000 1.348 12 G CA -0.708 43.715 45.100 -1.128 0.000 1.319 12 G HN 0.317 7.581 8.290 -1.665 0.027 0.555 13 R N -0.388 119.742 120.500 -0.617 0.000 3.298 13 R HA 0.010 4.372 4.340 0.036 0.000 0.249 13 R C -0.550 175.703 176.300 -0.079 0.000 1.563 13 R CA -0.644 55.361 56.100 -0.159 0.000 1.378 13 R CB -1.057 29.192 30.300 -0.084 0.000 1.250 13 R HN -0.416 7.394 8.270 -0.574 0.116 0.580 17 N N 1.844 120.565 118.700 0.035 0.000 2.406 17 N HA -0.097 4.653 4.740 0.017 0.000 0.269 17 N C -0.028 175.494 175.510 0.020 0.000 1.210 17 N CA 0.084 53.147 53.050 0.022 0.000 0.966 17 N CB -0.535 37.964 38.487 0.019 0.000 1.293 17 N HN 0.151 8.557 8.380 0.042 0.000 0.491 18 K N 4.325 124.736 120.400 0.017 0.000 2.188 18 K HA 0.036 4.366 4.320 0.016 0.000 0.246 18 K C -0.657 175.950 176.600 0.011 0.000 1.026 18 K CA -1.062 55.234 56.287 0.015 0.000 0.871 18 K CB -0.429 32.078 32.500 0.013 0.000 1.042 18 K HN -0.445 7.815 8.250 0.017 0.000 0.509 19 P HA 0.028 4.452 4.420 0.008 0.000 0.219 19 P C -1.741 175.563 177.300 0.006 0.000 1.146 19 P CA 2.002 65.107 63.100 0.008 0.000 0.808 19 P CB -0.884 30.820 31.700 0.006 0.000 0.779 23 T N -0.628 113.928 114.554 0.003 0.000 2.959 23 T HA 0.131 4.480 4.350 -0.001 0.000 0.254 23 T C 0.415 175.114 174.700 -0.003 0.000 1.003 23 T CA 0.692 62.792 62.100 -0.001 0.000 0.950 23 T CB 0.672 69.540 68.868 -0.001 0.000 1.090 23 T HN 0.057 8.300 8.240 0.004 0.000 0.503 24 C N 1.759 121.060 119.300 0.001 0.000 2.659 24 C HA -0.257 4.200 4.460 -0.005 0.000 0.289 24 C C 1.068 176.052 174.990 -0.009 0.000 1.227 24 C CA 3.177 62.194 59.018 -0.001 0.000 1.770 24 C CB -0.360 27.384 27.740 0.008 0.000 2.066 24 C HN -0.020 8.212 8.230 0.004 0.000 0.447 25 L N -2.685 118.536 121.223 -0.002 0.000 1.970 25 L HA -0.262 4.054 4.340 -0.040 0.000 0.212 25 L C -0.167 176.690 176.870 -0.021 0.000 1.071 25 L CA 1.906 56.737 54.840 -0.015 0.000 0.751 25 L CB 0.333 42.401 42.059 0.014 0.000 0.889 25 L HN -0.224 8.066 8.230 0.010 -0.054 0.432 26 K N -6.092 114.303 120.400 -0.008 0.000 2.938 26 K HA -0.345 3.973 4.320 -0.003 0.000 0.250 26 K C -1.276 175.315 176.600 -0.015 0.000 0.939 26 K CA 1.418 57.700 56.287 -0.009 0.000 0.694 26 K CB -1.808 30.686 32.500 -0.010 0.000 1.267 26 K HN -0.537 7.991 8.250 0.000 -0.278 0.483 27 E N -1.913 118.277 120.200 -0.018 0.000 4.176 27 E HA 0.087 4.426 4.350 -0.018 0.000 0.222 27 E C -1.245 175.347 176.600 -0.013 0.000 1.142 27 E CA -0.584 55.802 56.400 -0.023 0.000 1.400 27 E CB 0.223 29.896 29.700 -0.046 0.000 1.206 27 E HN -0.297 8.018 8.360 -0.014 0.037 0.413 28 E N -1.483 118.718 120.200 0.002 0.000 2.160 28 E HA -0.293 4.069 4.350 0.020 0.000 0.180 28 E C -0.875 175.745 176.600 0.032 0.000 1.452 28 E CA 0.862 57.271 56.400 0.016 0.000 0.683 28 E CB -1.275 28.432 29.700 0.012 0.000 1.072 28 E HN 0.098 8.459 8.360 0.002 0.000 0.332 29 M N -5.804 113.826 119.600 0.049 0.000 2.751 29 M HA -0.520 4.058 4.480 0.164 0.000 0.199 29 M C -2.122 174.215 176.300 0.062 0.000 0.550 29 M CA 0.856 56.228 55.300 0.122 0.000 0.640 29 M CB -1.145 31.541 32.600 0.143 0.000 2.351 29 M HN 0.078 8.392 8.290 0.039 0.000 0.613 30 A N 0.000 122.785 122.820 -0.058 0.000 2.254 30 A HA 0.000 4.186 4.320 -0.262 -0.024 0.244 30 A CA 0.000 51.946 52.037 -0.151 0.000 0.836 30 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 30 A HN 0.000 7.981 8.150 -0.041 0.145 0.486