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 3f1h_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIIcGcG NVIETYSTKP EIYVEVcSKc 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.202 176.094 0.180 0.000 1.182 36 V CA 0.000 62.402 62.300 0.171 0.000 1.235 36 V CB 0.000 31.860 31.823 0.062 0.000 1.184 37 P HA 0.404 nan 4.420 nan 0.000 0.274 37 P C 0.117 177.296 177.300 -0.201 0.000 1.291 37 P CA 0.699 63.593 63.100 -0.343 0.000 0.815 37 P CB 0.795 32.333 31.700 -0.270 0.000 0.897 38 A N 5.766 128.468 122.820 -0.195 0.000 2.346 38 A HA 0.346 4.666 4.320 0.000 0.000 0.252 38 A C 0.510 178.015 177.584 -0.131 0.000 1.089 38 A CA -0.276 51.686 52.037 -0.125 0.000 0.797 38 A CB 0.315 19.260 19.000 -0.092 0.000 1.047 38 A HN 0.436 nan 8.150 nan 0.000 0.494 39 R N 1.156 121.588 120.500 -0.115 0.000 2.487 39 R HA 0.262 4.602 4.340 0.000 0.000 0.288 39 R C -1.653 174.587 176.300 -0.101 0.000 1.394 39 R CA -0.472 55.568 56.100 -0.101 0.000 1.155 39 R CB 0.842 31.089 30.300 -0.088 0.000 1.156 39 R HN 0.568 nan 8.270 nan 0.000 0.553 40 I N 4.484 125.008 120.570 -0.077 0.000 2.357 40 I HA 0.049 4.219 4.170 0.000 0.000 0.300 40 I C 0.407 176.508 176.117 -0.027 0.000 1.159 40 I CA 0.144 61.409 61.300 -0.058 0.000 1.339 40 I CB 0.059 38.035 38.000 -0.041 0.000 1.458 40 I HN 0.269 nan 8.210 nan 0.000 0.577 41 I N 6.303 126.865 120.570 -0.013 0.000 2.322 41 I HA 0.192 4.362 4.170 0.000 0.000 0.292 41 I C 0.187 176.349 176.117 0.075 0.000 1.060 41 I CA -0.281 61.048 61.300 0.048 0.000 1.309 41 I CB -0.066 38.009 38.000 0.124 0.000 1.415 41 I HN 0.488 nan 8.210 nan 0.000 0.492 42 c N 2.456 121.085 118.600 0.049 0.000 2.707 42 c HA 0.667 5.237 4.570 0.000 0.000 0.313 42 c C 1.596 175.707 174.090 0.034 0.000 1.209 42 c CA -0.793 55.563 56.329 0.045 0.000 1.635 42 c CB 1.024 43.551 42.510 0.028 0.000 2.206 42 c HN 0.905 nan 8.230 nan 0.000 0.485 43 G N -0.136 108.682 108.800 0.030 0.000 2.586 43 G HA2 -0.022 3.938 3.960 0.000 0.000 0.215 43 G HA3 -0.022 3.938 3.960 0.000 0.000 0.215 43 G C 0.657 175.564 174.900 0.012 0.000 1.128 43 G CA 1.156 46.267 45.100 0.018 0.000 0.774 43 G HN 1.291 nan 8.290 nan 0.000 0.543 44 c N -1.377 117.231 118.600 0.013 0.000 2.808 44 c HA 0.756 5.326 4.570 0.000 0.000 0.261 44 c C 1.495 175.590 174.090 0.007 0.000 1.574 44 c CA -0.722 55.612 56.329 0.008 0.000 1.611 44 c CB -0.902 41.612 42.510 0.007 0.000 2.726 44 c HN 0.943 nan 8.230 nan 0.000 0.528 45 G N 2.000 110.805 108.800 0.008 0.000 2.561 45 G HA2 -0.395 3.565 3.960 0.000 0.000 0.289 45 G HA3 -0.395 3.565 3.960 0.000 0.000 0.289 45 G C 0.511 175.414 174.900 0.005 0.000 1.169 45 G CA 0.902 46.005 45.100 0.006 0.000 0.980 45 G HN 1.571 nan 8.290 nan 0.000 0.550 46 N N -1.737 116.964 118.700 0.001 0.000 2.693 46 N HA -0.201 4.539 4.740 0.000 0.000 0.249 46 N C 0.328 175.835 175.510 -0.005 0.000 1.119 46 N CA 0.394 53.443 53.050 -0.002 0.000 0.717 46 N CB -0.866 37.621 38.487 0.000 0.000 1.071 46 N HN 1.008 nan 8.380 nan 0.000 0.555 47 V N 2.505 122.415 119.914 -0.006 0.000 2.400 47 V HA 0.071 4.191 4.120 0.000 0.000 0.263 47 V C 0.628 176.708 176.094 -0.023 0.000 1.026 47 V CA 0.523 62.816 62.300 -0.011 0.000 1.077 47 V CB -0.156 31.662 31.823 -0.008 0.000 1.054 47 V HN 0.151 nan 8.190 nan 0.000 0.477 48 I N 4.315 124.867 120.570 -0.030 0.000 2.428 48 I HA 0.437 4.607 4.170 0.000 0.000 0.296 48 I C 0.392 176.470 176.117 -0.065 0.000 0.985 48 I CA -0.077 61.198 61.300 -0.041 0.000 1.260 48 I CB 1.097 39.076 38.000 -0.034 0.000 1.389 48 I HN 0.490 nan 8.210 nan 0.000 0.484 49 E N 3.300 123.450 120.200 -0.084 0.000 2.191 49 E HA 0.667 5.017 4.350 0.000 0.000 0.274 49 E C -0.423 176.075 176.600 -0.169 0.000 0.948 49 E CA -0.318 56.001 56.400 -0.136 0.000 0.802 49 E CB 1.866 31.476 29.700 -0.151 0.000 1.137 49 E HN 0.858 nan 8.360 nan 0.000 0.397 50 T N -0.763 113.645 114.554 -0.243 0.000 2.630 50 T HA 0.324 4.674 4.350 0.000 0.000 0.225 50 T C -1.238 173.142 174.700 -0.534 0.000 0.897 50 T CA -0.632 61.310 62.100 -0.264 0.000 1.316 50 T CB 0.246 69.073 68.868 -0.068 0.000 1.743 50 T HN 0.396 nan 8.240 nan 0.000 0.436 51 Y N 1.139 121.429 120.300 -0.017 0.000 2.401 51 Y HA 0.640 5.190 4.550 0.000 0.000 0.330 51 Y C -0.547 175.341 175.900 -0.019 0.000 1.071 51 Y CA -0.264 57.825 58.100 -0.017 0.000 1.049 51 Y CB 2.493 40.945 38.460 -0.013 0.000 1.239 51 Y HN 1.103 nan 8.280 nan 0.000 0.437 52 S N 0.149 115.922 115.700 0.122 0.000 2.674 52 S HA 0.209 4.679 4.470 0.000 0.000 0.321 52 S C -0.752 173.866 174.600 0.030 0.000 0.934 52 S CA -0.982 57.253 58.200 0.059 0.000 0.827 52 S CB -0.167 63.047 63.200 0.024 0.000 1.041 52 S HN 0.831 nan 8.310 nan 0.000 0.470 53 T N 0.733 115.303 114.554 0.026 0.000 2.923 53 T HA 0.276 4.626 4.350 0.000 0.000 0.320 53 T C 0.074 174.768 174.700 -0.009 0.000 1.074 53 T CA 0.445 62.553 62.100 0.013 0.000 1.131 53 T CB -0.650 68.224 68.868 0.009 0.000 1.058 53 T HN 2.178 nan 8.240 nan 0.000 0.535 54 K N -0.160 120.232 120.400 -0.013 0.000 5.530 54 K HA -0.121 4.199 4.320 0.000 0.000 0.493 54 K C -2.649 173.911 176.600 -0.067 0.000 1.192 54 K CA 0.474 56.740 56.287 -0.034 0.000 1.270 54 K CB -1.887 30.595 32.500 -0.031 0.000 1.888 54 K HN 0.454 nan 8.250 nan 0.000 0.326 55 P HA -0.036 nan 4.420 nan 0.000 0.269 55 P C -0.647 176.554 177.300 -0.165 0.000 1.461 55 P CA 0.282 63.320 63.100 -0.104 0.000 0.809 55 P CB 0.322 31.972 31.700 -0.082 0.000 1.503 56 E N 1.023 121.090 120.200 -0.223 0.000 2.325 56 E HA 0.110 4.460 4.350 0.000 0.000 0.295 56 E C 0.083 176.232 176.600 -0.752 0.000 1.461 56 E CA -0.196 55.937 56.400 -0.446 0.000 1.698 56 E CB -0.018 29.479 29.700 -0.339 0.000 1.496 56 E HN 0.250 nan 8.360 nan 0.000 0.474 57 I N 2.089 122.369 120.570 -0.484 0.000 2.227 57 I HA 0.048 4.218 4.170 0.000 0.000 0.297 57 I C -0.065 175.876 176.117 -0.294 0.000 1.173 57 I CA -0.623 60.469 61.300 -0.346 0.000 1.356 57 I CB -1.322 36.578 38.000 -0.166 0.000 1.485 57 I HN 0.077 nan 8.210 nan 0.000 0.604 58 Y N 3.918 124.215 120.300 -0.006 0.000 2.620 58 Y HA 0.230 4.780 4.550 0.000 0.000 0.352 58 Y C 0.735 176.632 175.900 -0.005 0.000 1.140 58 Y CA -0.641 57.456 58.100 -0.006 0.000 1.529 58 Y CB 0.023 38.480 38.460 -0.005 0.000 1.321 58 Y HN 0.156 nan 8.280 nan 0.000 0.501 59 V N 5.133 125.103 119.914 0.094 0.000 2.488 59 V HA 0.036 4.156 4.120 0.000 0.000 0.277 59 V C 0.321 176.451 176.094 0.060 0.000 1.046 59 V CA -0.869 61.465 62.300 0.057 0.000 0.986 59 V CB 0.652 32.489 31.823 0.024 0.000 0.989 59 V HN 0.617 nan 8.190 nan 0.000 0.475 60 E N 5.641 125.870 120.200 0.050 0.000 2.259 60 E HA 0.245 4.595 4.350 0.000 0.000 0.281 60 E C -0.207 176.407 176.600 0.024 0.000 1.037 60 E CA -0.543 55.878 56.400 0.035 0.000 0.854 60 E CB 1.087 30.804 29.700 0.029 0.000 1.051 60 E HN 0.544 nan 8.360 nan 0.000 0.409 61 V N 2.789 122.715 119.914 0.019 0.000 5.195 61 V HA -0.301 3.819 4.120 0.000 0.000 0.361 61 V C 0.842 176.943 176.094 0.012 0.000 0.690 61 V CA 0.834 63.142 62.300 0.013 0.000 1.388 61 V CB -2.800 29.029 31.823 0.010 0.000 1.652 61 V HN 0.943 nan 8.190 nan 0.000 0.461 62 c N 2.440 121.047 118.600 0.011 0.000 2.590 62 c HA 0.702 5.272 4.570 0.000 0.000 0.354 62 c C 2.308 176.401 174.090 0.005 0.000 1.622 62 c CA 0.001 56.335 56.329 0.008 0.000 2.050 62 c CB 0.802 43.316 42.510 0.006 0.000 1.960 62 c HN 1.316 nan 8.230 nan 0.000 0.550 63 S N -0.599 115.103 115.700 0.003 0.000 2.603 63 S HA -0.127 4.343 4.470 0.000 0.000 0.229 63 S C 1.451 176.052 174.600 0.002 0.000 0.972 63 S CA 0.997 59.198 58.200 0.002 0.000 0.935 63 S CB -0.693 62.508 63.200 0.002 0.000 0.769 63 S HN 0.817 nan 8.310 nan 0.000 0.536 64 K N 0.456 120.857 120.400 0.002 0.000 2.504 64 K HA 0.056 4.376 4.320 0.000 0.000 0.195 64 K C 0.087 176.688 176.600 0.003 0.000 1.036 64 K CA 0.815 57.103 56.287 0.002 0.000 0.984 64 K CB -0.372 32.129 32.500 0.002 0.000 0.788 64 K HN 0.751 nan 8.250 nan 0.000 0.488 65 c N 0.000 118.602 118.600 0.003 0.000 2.653 65 c HA 0.000 4.570 4.570 0.000 0.000 0.325 65 c CA 0.000 56.331 56.329 0.003 0.000 1.963 65 c CB 0.000 42.512 42.510 0.004 0.000 2.134 65 c HN 0.000 nan 8.230 nan 0.000 0.568