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 3f1f_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 0.000 176.201 176.094 0.178 0.000 1.182 36 V CA 0.000 62.402 62.300 0.170 0.000 1.235 36 V CB 0.000 31.860 31.823 0.061 0.000 1.184 37 P HA 0.396 nan 4.420 nan 0.000 0.273 37 P C 0.132 177.311 177.300 -0.201 0.000 1.319 37 P CA 0.714 63.608 63.100 -0.343 0.000 0.885 37 P CB 0.761 32.300 31.700 -0.269 0.000 1.015 38 A N 5.771 128.474 122.820 -0.195 0.000 2.386 38 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 38 A C 0.520 178.026 177.584 -0.131 0.000 1.089 38 A CA -0.246 51.716 52.037 -0.125 0.000 0.790 38 A CB 0.296 19.241 19.000 -0.091 0.000 1.042 38 A HN 0.437 nan 8.150 nan 0.000 0.497 39 R N 1.162 121.594 120.500 -0.114 0.000 2.487 39 R HA 0.262 4.602 4.340 -0.000 0.000 0.288 39 R C -1.658 174.581 176.300 -0.101 0.000 1.394 39 R CA -0.470 55.570 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 0.569 nan 8.270 nan 0.000 0.553 40 I N 4.472 124.996 120.570 -0.076 0.000 2.357 40 I HA 0.050 4.220 4.170 -0.000 0.000 0.300 40 I C 0.399 176.500 176.117 -0.027 0.000 1.159 40 I CA 0.142 61.407 61.300 -0.058 0.000 1.339 40 I CB 0.075 38.050 38.000 -0.041 0.000 1.458 40 I HN 0.270 nan 8.210 nan 0.000 0.577 41 I N 6.357 126.919 120.570 -0.013 0.000 2.322 41 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 41 I C 0.192 176.354 176.117 0.076 0.000 1.060 41 I CA -0.298 61.031 61.300 0.048 0.000 1.309 41 I CB -0.064 38.010 38.000 0.124 0.000 1.415 41 I HN 0.491 nan 8.210 nan 0.000 0.492 42 c N 2.412 121.041 118.600 0.049 0.000 2.707 42 c HA 0.673 5.243 4.570 -0.000 0.000 0.313 42 c C 1.590 175.701 174.090 0.035 0.000 1.209 42 c CA -0.788 55.568 56.329 0.046 0.000 1.635 42 c CB 1.027 43.554 42.510 0.028 0.000 2.206 42 c HN 0.903 nan 8.230 nan 0.000 0.485 43 G N -0.149 108.669 108.800 0.030 0.000 2.653 43 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.212 43 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.212 43 G C 0.657 175.564 174.900 0.012 0.000 1.138 43 G CA 1.155 46.266 45.100 0.018 0.000 0.782 43 G HN 1.304 nan 8.290 nan 0.000 0.535 44 c N -1.391 117.217 118.600 0.013 0.000 2.808 44 c HA 0.757 5.327 4.570 -0.000 0.000 0.261 44 c C 1.486 175.581 174.090 0.007 0.000 1.574 44 c CA -0.714 55.620 56.329 0.008 0.000 1.611 44 c CB -0.900 41.614 42.510 0.007 0.000 2.726 44 c HN 0.950 nan 8.230 nan 0.000 0.528 45 G N 1.997 110.802 108.800 0.008 0.000 2.561 45 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.289 45 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.289 45 G C 0.505 175.408 174.900 0.005 0.000 1.169 45 G CA 0.892 45.995 45.100 0.006 0.000 0.980 45 G HN 1.572 nan 8.290 nan 0.000 0.550 46 N N -1.749 116.951 118.700 0.001 0.000 2.693 46 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 46 N C 0.329 175.836 175.510 -0.005 0.000 1.119 46 N CA 0.397 53.446 53.050 -0.002 0.000 0.717 46 N CB -0.869 37.618 38.487 0.000 0.000 1.071 46 N HN 1.017 nan 8.380 nan 0.000 0.555 47 V N 2.498 122.408 119.914 -0.006 0.000 2.400 47 V HA 0.071 4.191 4.120 -0.000 0.000 0.263 47 V C 0.632 176.712 176.094 -0.023 0.000 1.026 47 V CA 0.532 62.825 62.300 -0.011 0.000 1.077 47 V CB -0.155 31.664 31.823 -0.008 0.000 1.054 47 V HN 0.151 nan 8.190 nan 0.000 0.477 48 I N 4.316 124.868 120.570 -0.030 0.000 2.428 48 I HA 0.438 4.608 4.170 -0.000 0.000 0.296 48 I C 0.393 176.471 176.117 -0.065 0.000 0.985 48 I CA -0.080 61.195 61.300 -0.041 0.000 1.260 48 I CB 1.104 39.084 38.000 -0.034 0.000 1.389 48 I HN 0.491 nan 8.210 nan 0.000 0.484 49 E N 3.245 123.394 120.200 -0.084 0.000 2.202 49 E HA 0.666 5.016 4.350 -0.000 0.000 0.272 49 E C -0.423 176.076 176.600 -0.168 0.000 0.951 49 E CA -0.319 56.000 56.400 -0.135 0.000 0.813 49 E CB 1.871 31.480 29.700 -0.151 0.000 1.151 49 E HN 0.857 nan 8.360 nan 0.000 0.398 50 T N -0.793 113.616 114.554 -0.241 0.000 2.630 50 T HA 0.324 4.674 4.350 -0.000 0.000 0.225 50 T C -1.239 173.145 174.700 -0.527 0.000 0.897 50 T CA -0.629 61.314 62.100 -0.261 0.000 1.316 50 T CB 0.244 69.072 68.868 -0.068 0.000 1.743 50 T HN 0.397 nan 8.240 nan 0.000 0.436 51 Y N 1.148 121.438 120.300 -0.017 0.000 2.401 51 Y HA 0.639 5.189 4.550 -0.000 0.000 0.330 51 Y C -0.556 175.333 175.900 -0.019 0.000 1.071 51 Y CA -0.266 57.824 58.100 -0.017 0.000 1.049 51 Y CB 2.488 40.940 38.460 -0.013 0.000 1.239 51 Y HN 1.101 nan 8.280 nan 0.000 0.437 52 S N 0.139 115.911 115.700 0.120 0.000 2.674 52 S HA 0.216 4.686 4.470 -0.000 0.000 0.321 52 S C -0.754 173.864 174.600 0.030 0.000 0.934 52 S CA -1.005 57.230 58.200 0.058 0.000 0.827 52 S CB -0.116 63.098 63.200 0.024 0.000 1.041 52 S HN 0.815 nan 8.310 nan 0.000 0.470 53 T N 0.695 115.265 114.554 0.026 0.000 2.923 53 T HA 0.281 4.631 4.350 -0.000 0.000 0.320 53 T C 0.059 174.753 174.700 -0.009 0.000 1.074 53 T CA 0.421 62.528 62.100 0.013 0.000 1.131 53 T CB -0.649 68.224 68.868 0.009 0.000 1.058 53 T HN 2.151 nan 8.240 nan 0.000 0.535 54 K N -0.164 120.228 120.400 -0.014 0.000 5.530 54 K HA -0.122 4.198 4.320 -0.000 0.000 0.493 54 K C -2.654 173.906 176.600 -0.067 0.000 1.192 54 K CA 0.461 56.727 56.287 -0.034 0.000 1.270 54 K CB -1.874 30.607 32.500 -0.032 0.000 1.888 54 K HN 0.451 nan 8.250 nan 0.000 0.326 55 P HA -0.037 nan 4.420 nan 0.000 0.269 55 P C -0.645 176.557 177.300 -0.165 0.000 1.461 55 P CA 0.287 63.324 63.100 -0.104 0.000 0.809 55 P CB 0.320 31.971 31.700 -0.082 0.000 1.503 56 E N 1.023 121.089 120.200 -0.222 0.000 2.325 56 E HA 0.110 4.460 4.350 -0.000 0.000 0.295 56 E C 0.084 176.236 176.600 -0.747 0.000 1.461 56 E CA -0.196 55.937 56.400 -0.445 0.000 1.698 56 E CB -0.022 29.475 29.700 -0.338 0.000 1.496 56 E HN 0.249 nan 8.360 nan 0.000 0.474 57 I N 2.080 122.361 120.570 -0.482 0.000 2.227 57 I HA 0.048 4.218 4.170 -0.000 0.000 0.297 57 I C -0.061 175.881 176.117 -0.292 0.000 1.173 57 I CA -0.624 60.469 61.300 -0.345 0.000 1.356 57 I CB -1.334 36.567 38.000 -0.165 0.000 1.485 57 I HN 0.076 nan 8.210 nan 0.000 0.604 58 Y N 3.929 124.225 120.300 -0.006 0.000 2.620 58 Y HA 0.234 4.784 4.550 0.000 0.000 0.352 58 Y C 0.729 176.626 175.900 -0.005 0.000 1.140 58 Y CA -0.641 57.456 58.100 -0.006 0.000 1.529 58 Y CB 0.031 38.488 38.460 -0.005 0.000 1.321 58 Y HN 0.157 nan 8.280 nan 0.000 0.501 59 V N 5.120 125.091 119.914 0.095 0.000 2.461 59 V HA 0.043 4.163 4.120 -0.000 0.000 0.275 59 V C 0.308 176.437 176.094 0.060 0.000 1.047 59 V CA -0.879 61.455 62.300 0.057 0.000 0.955 59 V CB 0.703 32.541 31.823 0.024 0.000 0.988 59 V HN 0.617 nan 8.190 nan 0.000 0.471 60 E N 5.567 125.796 120.200 0.050 0.000 2.259 60 E HA 0.257 4.607 4.350 -0.000 0.000 0.281 60 E C -0.216 176.398 176.600 0.024 0.000 1.037 60 E CA -0.559 55.862 56.400 0.035 0.000 0.854 60 E CB 1.123 30.840 29.700 0.029 0.000 1.051 60 E HN 0.541 nan 8.360 nan 0.000 0.409 61 V N 2.722 122.647 119.914 0.019 0.000 5.195 61 V HA -0.300 3.820 4.120 -0.000 0.000 0.361 61 V C 0.832 176.934 176.094 0.012 0.000 0.690 61 V CA 0.841 63.149 62.300 0.014 0.000 1.388 61 V CB -2.791 29.038 31.823 0.010 0.000 1.652 61 V HN 0.944 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 0.711 5.281 4.570 -0.000 0.000 0.354 62 c C 2.310 176.403 174.090 0.005 0.000 1.622 62 c CA -0.010 56.324 56.329 0.008 0.000 2.050 62 c CB 0.824 43.338 42.510 0.006 0.000 1.960 62 c HN 1.315 nan 8.230 nan 0.000 0.550 63 S N -0.573 115.129 115.700 0.003 0.000 2.603 63 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 63 S C 1.452 176.054 174.600 0.002 0.000 0.972 63 S CA 1.046 59.247 58.200 0.003 0.000 0.935 63 S CB -0.695 62.506 63.200 0.002 0.000 0.769 63 S HN 0.818 nan 8.310 nan 0.000 0.536 64 K N 0.441 120.842 120.400 0.002 0.000 2.504 64 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 64 K C 0.080 176.682 176.600 0.003 0.000 1.036 64 K CA 0.803 57.091 56.287 0.002 0.000 0.984 64 K CB -0.369 32.132 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