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 1byv_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSNLSTcVLG KLSQELHKLQ TYPRTDVGAG TP 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 4.568 4.570 -0.003 0.000 0.325 1 c C 0.000 174.089 174.090 -0.002 0.000 1.270 1 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 1 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 2 S N -0.696 115.003 115.700 -0.002 0.000 2.462 2 S HA 0.012 4.481 4.470 -0.002 0.000 0.269 2 S C 0.192 174.790 174.600 -0.002 0.000 1.005 2 S CA 0.057 58.256 58.200 -0.002 0.000 1.260 2 S CB 0.362 63.562 63.200 -0.001 0.000 0.990 2 S HN 0.416 8.724 8.310 -0.003 0.000 0.477 3 N N 3.995 122.694 118.700 -0.002 0.000 2.084 3 N HA -0.086 4.653 4.740 -0.002 0.000 0.190 3 N C -0.536 174.972 175.510 -0.003 0.000 1.030 3 N CA 1.401 54.450 53.050 -0.002 0.000 0.849 3 N CB -0.051 38.434 38.487 -0.003 0.000 1.012 3 N HN 0.010 8.388 8.380 -0.002 0.000 0.423 4 L N -1.321 119.900 121.223 -0.004 0.000 3.608 4 L HA -0.296 4.041 4.340 -0.005 0.000 0.422 4 L C -0.690 176.177 176.870 -0.005 0.000 1.260 4 L CA 0.760 55.597 54.840 -0.005 0.000 0.889 4 L CB -1.373 40.683 42.059 -0.004 0.000 1.821 4 L HN 0.116 8.344 8.230 -0.004 0.000 0.884 5 S N -3.010 112.686 115.700 -0.006 0.000 5.768 5 S HA 0.019 4.485 4.470 -0.007 0.000 0.129 5 S C 0.881 175.477 174.600 -0.007 0.000 1.124 5 S CA 0.462 58.659 58.200 -0.006 0.000 1.411 5 S CB 0.284 63.481 63.200 -0.004 0.000 1.995 5 S HN -0.377 8.008 8.310 -0.006 -0.079 0.565 6 T N 5.296 119.847 114.554 -0.005 0.000 2.833 6 T HA -0.105 4.241 4.350 -0.006 0.000 0.269 6 T C 1.686 176.381 174.700 -0.008 0.000 1.054 6 T CA 3.295 65.392 62.100 -0.006 0.000 1.135 6 T CB -0.513 68.354 68.868 -0.003 0.000 0.869 6 T HN 0.100 8.337 8.240 -0.004 0.000 0.466 7 c N 1.597 120.192 118.600 -0.008 0.000 2.388 7 c HA -0.218 4.347 4.570 -0.009 0.000 0.277 7 c C 1.903 175.984 174.090 -0.015 0.000 1.210 7 c CA 3.656 59.979 56.329 -0.010 0.000 1.743 7 c CB -1.402 41.103 42.510 -0.008 0.000 2.047 7 c HN 0.202 8.472 8.230 -0.006 -0.044 0.458 8 V N 0.638 120.543 119.914 -0.015 0.000 2.237 8 V HA -0.498 3.611 4.120 -0.019 0.000 0.245 8 V C 1.848 177.926 176.094 -0.026 0.000 1.046 8 V CA 4.488 66.777 62.300 -0.018 0.000 1.007 8 V CB -0.064 31.750 31.823 -0.015 0.000 0.638 8 V HN -0.264 7.849 8.190 -0.012 0.070 0.445 9 L N -1.826 119.383 121.223 -0.023 0.000 2.012 9 L HA -0.434 3.887 4.340 -0.032 0.000 0.210 9 L C 2.528 179.374 176.870 -0.039 0.000 1.073 9 L CA 3.312 58.136 54.840 -0.028 0.000 0.748 9 L CB -0.865 41.184 42.059 -0.017 0.000 0.891 9 L HN 0.052 8.272 8.230 -0.017 0.000 0.431 10 G N -2.532 106.251 108.800 -0.030 0.000 2.418 10 G HA2 -0.401 3.542 3.960 -0.029 0.000 0.217 10 G HA3 -0.401 3.606 3.960 -0.018 -0.058 0.217 10 G C 0.702 175.571 174.900 -0.052 0.000 1.158 10 G CA 1.783 46.864 45.100 -0.031 0.000 0.771 10 G HN 0.052 8.223 8.290 -0.021 0.107 0.545 11 K N 2.940 123.313 120.400 -0.045 0.000 2.002 11 K HA -0.271 4.023 4.320 -0.044 0.000 0.209 11 K C 2.240 178.794 176.600 -0.077 0.000 1.048 11 K CA 3.047 59.304 56.287 -0.049 0.000 0.930 11 K CB 0.111 32.591 32.500 -0.033 0.000 0.714 11 K HN -0.277 7.952 8.250 -0.035 0.000 0.438 12 L N -4.785 116.391 121.223 -0.078 0.000 2.141 12 L HA -0.123 4.166 4.340 -0.086 0.000 0.209 12 L C 1.912 178.682 176.870 -0.165 0.000 1.094 12 L CA 3.269 58.052 54.840 -0.095 0.000 0.763 12 L CB -0.790 41.228 42.059 -0.067 0.000 0.908 12 L HN -0.246 7.947 8.230 -0.061 0.000 0.437 13 S N 0.106 115.684 115.700 -0.203 0.000 2.348 13 S HA -0.463 3.776 4.470 -0.385 0.000 0.221 13 S C 1.879 176.054 174.600 -0.710 0.000 1.033 13 S CA 3.313 61.277 58.200 -0.394 0.000 1.010 13 S CB -0.333 62.722 63.200 -0.241 0.000 0.891 13 S HN -0.129 8.096 8.310 -0.140 0.000 0.442 14 Q N 2.193 121.775 119.800 -0.363 0.000 2.096 14 Q HA -0.346 3.911 4.340 -0.139 0.000 0.204 14 Q C 2.124 178.023 176.000 -0.169 0.000 0.982 14 Q CA 3.123 58.803 55.803 -0.204 0.000 0.850 14 Q CB -0.039 28.661 28.738 -0.063 0.000 0.901 14 Q HN -0.124 8.017 8.270 -0.216 0.000 0.422 15 E N 0.262 120.367 120.200 -0.158 0.000 2.051 15 E HA -0.315 3.984 4.350 -0.085 0.000 0.192 15 E C 2.290 178.809 176.600 -0.136 0.000 0.991 15 E CA 3.134 59.464 56.400 -0.116 0.000 0.799 15 E CB -0.149 29.496 29.700 -0.092 0.000 0.748 15 E HN -0.304 7.961 8.360 -0.158 0.000 0.449 16 L N -2.578 118.535 121.223 -0.183 0.000 2.131 16 L HA -0.448 3.826 4.340 -0.110 0.000 0.210 16 L C 2.279 179.124 176.870 -0.042 0.000 1.092 16 L CA 2.868 57.627 54.840 -0.135 0.000 0.759 16 L CB -0.205 41.771 42.059 -0.140 0.000 0.903 16 L HN -0.224 7.867 8.230 -0.233 0.000 0.435 17 H N -2.665 116.371 119.070 -0.058 0.000 2.363 17 H HA -0.276 4.250 4.556 -0.050 0.000 0.301 17 H C 1.737 177.023 175.328 -0.070 0.000 1.074 17 H CA 2.365 58.380 56.048 -0.054 0.000 1.354 17 H CB 0.039 29.778 29.762 -0.037 0.000 1.397 17 H HN -0.431 7.556 8.280 -0.319 0.101 0.516 18 K N -0.432 119.991 120.400 0.037 0.000 1.973 18 K HA -0.295 4.026 4.320 0.001 0.000 0.210 18 K C 1.656 178.190 176.600 -0.109 0.000 1.045 18 K CA 3.075 59.347 56.287 -0.025 0.000 0.937 18 K CB 0.434 32.914 32.500 -0.033 0.000 0.721 18 K HN -0.304 7.955 8.250 0.015 0.000 0.438 19 L N -3.280 117.821 121.223 -0.203 0.000 1.993 19 L HA -0.117 3.885 4.340 -0.564 0.000 0.206 19 L C 1.093 177.731 176.870 -0.387 0.000 1.074 19 L CA 1.722 56.285 54.840 -0.462 0.000 0.746 19 L CB 0.437 42.162 42.059 -0.557 0.000 0.896 19 L HN -0.071 8.061 8.230 -0.162 0.000 0.435 20 Q N -2.334 117.331 119.800 -0.225 0.000 2.468 20 Q HA -0.371 3.987 4.340 -0.073 -0.061 0.289 20 Q C -0.959 174.975 176.000 -0.109 0.000 1.299 20 Q CA 0.754 56.489 55.803 -0.114 0.000 0.838 20 Q CB -1.471 27.236 28.738 -0.052 0.000 1.195 20 Q HN -0.200 7.955 8.270 -0.191 0.000 0.456 21 T N -5.406 109.059 114.554 -0.149 0.000 4.146 21 T HA -0.497 3.885 4.350 0.053 0.000 0.336 21 T C -0.931 173.835 174.700 0.111 0.000 0.762 21 T CA 1.012 63.112 62.100 -0.001 0.000 1.914 21 T CB -1.481 67.412 68.868 0.042 0.000 1.897 21 T HN 0.056 8.163 8.240 -0.222 0.000 0.862 22 Y N -3.896 116.411 120.300 0.011 0.000 2.942 22 Y HA -0.359 4.259 4.550 0.011 -0.061 0.149 22 Y C -1.176 174.729 175.900 0.009 0.000 1.751 22 Y CA -0.604 57.502 58.100 0.009 0.000 0.938 22 Y CB -1.924 36.540 38.460 0.007 0.000 1.525 22 Y HN -0.559 7.249 8.280 -0.535 0.151 0.350 23 P HA 0.123 4.581 4.420 0.063 0.000 0.231 23 P C -1.114 176.224 177.300 0.065 0.000 1.811 23 P CA -0.304 62.832 63.100 0.061 0.000 1.051 23 P CB -0.983 30.733 31.700 0.027 0.000 1.951 24 R N 0.957 121.506 120.500 0.082 0.000 2.061 24 R HA -0.157 4.223 4.340 0.066 0.000 0.230 24 R C 0.379 176.703 176.300 0.040 0.000 1.140 24 R CA 1.929 58.067 56.100 0.064 0.000 0.940 24 R CB 0.498 30.834 30.300 0.061 0.000 0.839 24 R HN 0.017 8.300 8.270 0.102 0.049 0.429 25 T N -2.593 111.982 114.554 0.035 0.000 2.956 25 T HA 0.188 4.551 4.350 0.022 0.000 0.312 25 T C -1.892 172.822 174.700 0.023 0.000 1.151 25 T CA -0.083 62.032 62.100 0.024 0.000 1.024 25 T CB 2.221 71.100 68.868 0.018 0.000 1.140 25 T HN -0.547 7.717 8.240 0.040 0.000 0.473 26 D N 5.282 125.693 120.400 0.018 0.000 2.328 26 D HA 0.251 4.901 4.640 0.017 0.000 0.243 26 D C -1.432 174.875 176.300 0.012 0.000 1.324 26 D CA 0.764 54.774 54.000 0.016 0.000 0.966 26 D CB 0.631 41.441 40.800 0.017 0.000 1.324 26 D HN 0.223 8.602 8.370 0.016 0.000 0.549 27 V N 2.848 122.768 119.914 0.010 0.000 3.163 27 V HA 0.365 4.489 4.120 0.007 0.000 0.217 27 V C -0.145 175.953 176.094 0.007 0.000 1.540 27 V CA 0.650 62.955 62.300 0.008 0.000 1.205 27 V CB 1.029 32.856 31.823 0.007 0.000 1.110 27 V HN -0.070 8.127 8.190 0.011 0.000 0.482 28 G N 0.647 109.451 108.800 0.007 0.000 4.204 28 G HA2 -0.145 3.819 3.960 0.006 0.000 0.198 28 G HA3 -0.145 3.818 3.960 0.005 0.000 0.198 28 G C 0.252 175.155 174.900 0.006 0.000 0.964 28 G CA 0.054 45.157 45.100 0.006 0.000 0.914 28 G HN -0.336 7.959 8.290 0.008 0.000 0.317 29 A N 1.669 124.493 122.820 0.006 0.000 1.858 29 A HA 0.006 4.328 4.320 0.004 0.000 0.216 29 A C 0.920 178.508 177.584 0.006 0.000 1.190 29 A CA 0.918 52.958 52.037 0.005 0.000 0.617 29 A CB -0.048 18.955 19.000 0.005 0.000 0.827 29 A HN 0.030 8.183 8.150 0.006 0.000 0.443 30 G N -1.448 107.358 108.800 0.009 0.000 2.326 30 G HA2 -0.103 4.021 3.960 0.014 0.000 0.286 30 G HA3 -0.103 3.863 3.960 0.011 0.000 0.286 30 G C -0.695 174.211 174.900 0.009 0.000 1.096 30 G CA -0.254 44.852 45.100 0.011 0.000 1.003 30 G HN -0.072 8.224 8.290 0.009 0.000 0.503 31 T N -0.493 114.066 114.554 0.009 0.000 2.913 31 T HA 0.118 4.470 4.350 0.003 0.000 0.297 31 T C -1.078 173.627 174.700 0.008 0.000 1.029 31 T CA -1.944 60.160 62.100 0.006 0.000 1.104 31 T CB 0.511 69.382 68.868 0.006 0.000 0.964 31 T HN -0.329 7.916 8.240 0.010 0.000 0.532 32 P HA 0.000 4.422 4.420 0.004 0.000 0.000 32 P CA 0.000 63.101 63.100 0.002 0.000 0.000 32 P CB 0.000 31.694 31.700 -0.009 0.000 0.000