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 2it8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVcPKILKKc RRDSDcPGAc IcRGNGYcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 V N -0.694 119.222 119.914 0.004 0.000 3.167 2 V HA 0.221 4.344 4.120 0.005 0.000 0.293 2 V C -1.785 174.313 176.094 0.007 0.000 1.379 2 V CA -0.271 62.032 62.300 0.005 0.000 1.019 2 V CB 3.230 35.056 31.823 0.005 0.000 1.115 2 V HN -0.057 8.136 8.190 0.004 0.000 0.442 3 c N 6.257 124.862 118.600 0.008 0.000 2.303 3 c HA 0.441 5.018 4.570 0.011 0.000 0.341 3 c C -1.337 172.761 174.090 0.012 0.000 1.244 3 c CA -3.326 53.010 56.329 0.011 0.000 1.765 3 c CB -0.990 41.528 42.510 0.013 0.000 2.379 3 c HN 0.353 8.588 8.230 0.008 0.000 0.530 4 P HA 0.015 4.442 4.420 0.011 0.000 0.268 4 P C -0.969 176.341 177.300 0.017 0.000 1.208 4 P CA -0.200 62.909 63.100 0.014 0.000 0.777 4 P CB 0.772 32.480 31.700 0.014 0.000 0.875 5 K N -0.092 120.317 120.400 0.014 0.000 2.591 5 K HA -0.041 4.288 4.320 0.014 0.000 0.197 5 K C 0.292 176.903 176.600 0.018 0.000 1.026 5 K CA 0.064 56.359 56.287 0.014 0.000 1.127 5 K CB -0.964 31.541 32.500 0.008 0.000 0.871 5 K HN 0.236 8.493 8.250 0.012 0.000 0.507 6 I N -3.462 117.124 120.570 0.026 0.000 2.823 6 I HA 0.077 4.263 4.170 0.028 0.000 0.290 6 I C -0.480 175.670 176.117 0.056 0.000 1.091 6 I CA -1.201 60.121 61.300 0.036 0.000 1.365 6 I CB 0.813 38.836 38.000 0.038 0.000 1.427 6 I HN -0.668 7.427 8.210 0.026 0.130 0.583 7 L N 4.653 125.918 121.223 0.070 0.000 2.360 7 L HA 0.292 4.719 4.340 0.145 0.000 0.265 7 L C -1.137 175.895 176.870 0.270 0.000 1.066 7 L CA -0.995 53.920 54.840 0.126 0.000 0.929 7 L CB -0.103 41.954 42.059 -0.002 0.000 1.306 7 L HN 0.162 8.426 8.230 0.056 0.000 0.434 8 K N 5.302 125.864 120.400 0.270 0.000 2.235 8 K HA 0.262 4.664 4.320 0.136 0.000 0.266 8 K C -1.193 175.389 176.600 -0.030 0.000 0.980 8 K CA -1.200 55.173 56.287 0.144 0.000 0.849 8 K CB 2.017 34.549 32.500 0.054 0.000 1.098 8 K HN 0.065 8.450 8.250 0.226 0.000 0.445 9 K N 3.726 123.892 120.400 -0.389 0.000 2.219 9 K HA 0.164 3.628 4.320 -1.657 -0.139 0.258 9 K C -0.242 176.118 176.600 -0.399 0.000 1.008 9 K CA 0.206 55.949 56.287 -0.907 0.000 0.928 9 K CB 0.572 32.556 32.500 -0.861 0.000 0.983 9 K HN 0.169 8.310 8.250 -0.181 0.000 0.484 10 c N -2.970 115.419 118.600 -0.352 0.000 3.239 10 c HA 0.316 4.801 4.570 -0.141 0.000 0.329 10 c C -1.038 172.974 174.090 -0.129 0.000 1.252 10 c CA -1.261 54.964 56.329 -0.173 0.000 1.323 10 c CB 3.335 45.779 42.510 -0.111 0.000 1.663 10 c HN 0.505 8.358 8.230 -0.477 0.090 0.487 11 R N 0.042 120.492 120.500 -0.082 0.000 2.175 11 R HA 0.032 4.340 4.340 -0.055 0.000 0.202 11 R C 0.285 176.563 176.300 -0.037 0.000 1.018 11 R CA 1.062 57.129 56.100 -0.054 0.000 1.029 11 R CB 1.317 31.590 30.300 -0.044 0.000 0.959 11 R HN 0.662 9.277 8.270 -0.076 -0.390 0.480 12 R N -3.638 116.840 120.500 -0.035 0.000 2.752 12 R HA 0.229 4.558 4.340 -0.018 0.000 0.277 12 R C -0.743 175.544 176.300 -0.021 0.000 1.024 12 R CA -1.085 55.002 56.100 -0.023 0.000 0.866 12 R CB 1.468 31.758 30.300 -0.018 0.000 1.278 12 R HN -0.842 7.552 8.270 -0.044 -0.151 0.473 13 D N 0.793 121.185 120.400 -0.013 0.000 2.221 13 D HA -0.222 4.413 4.640 -0.009 0.000 0.204 13 D C 1.242 177.535 176.300 -0.011 0.000 0.982 13 D CA 3.082 57.076 54.000 -0.010 0.000 0.857 13 D CB -0.403 40.394 40.800 -0.005 0.000 0.934 13 D HN 0.435 8.799 8.370 -0.010 0.000 0.475 14 S N -2.388 113.304 115.700 -0.013 0.000 2.469 14 S HA -0.223 4.241 4.470 -0.010 0.000 0.238 14 S C 0.537 175.126 174.600 -0.017 0.000 0.998 14 S CA 2.469 60.661 58.200 -0.013 0.000 0.957 14 S CB -0.509 62.684 63.200 -0.013 0.000 0.764 14 S HN 0.004 8.283 8.310 -0.013 0.023 0.514 15 D N -0.769 119.617 120.400 -0.024 0.000 2.348 15 D HA 0.184 4.807 4.640 -0.027 0.000 0.211 15 D C -1.071 175.214 176.300 -0.026 0.000 0.998 15 D CA 0.639 54.621 54.000 -0.031 0.000 0.873 15 D CB 1.057 41.827 40.800 -0.049 0.000 0.925 15 D HN -0.356 7.842 8.370 -0.025 0.156 0.524 16 c N -0.647 117.942 118.600 -0.017 0.000 2.341 16 c HA 0.491 5.055 4.570 -0.008 0.000 0.338 16 c C -1.998 172.091 174.090 -0.002 0.000 1.257 16 c CA -2.524 53.800 56.329 -0.008 0.000 1.883 16 c CB 0.674 43.182 42.510 -0.003 0.000 2.334 16 c HN -0.516 7.525 8.230 -0.016 0.180 0.524 17 P HA 0.151 4.571 4.420 0.000 0.000 0.282 17 P C 0.045 177.348 177.300 0.005 0.000 1.259 17 P CA -0.066 63.036 63.100 0.003 0.000 0.826 17 P CB 1.790 33.492 31.700 0.005 0.000 1.064 18 G N 1.178 109.980 108.800 0.004 0.000 2.596 18 G HA2 -0.470 3.492 3.960 0.003 0.000 0.304 18 G HA3 -0.470 3.633 3.960 0.005 -0.139 0.304 18 G C -0.383 174.519 174.900 0.004 0.000 1.189 18 G CA 0.732 45.834 45.100 0.004 0.000 0.986 18 G HN 0.213 8.504 8.290 0.002 0.000 0.548 19 A N 2.650 125.473 122.820 0.005 0.000 2.345 19 A HA 0.044 4.367 4.320 0.004 0.000 0.225 19 A C 0.450 178.038 177.584 0.007 0.000 1.243 19 A CA -0.482 51.558 52.037 0.005 0.000 0.875 19 A CB 0.810 19.813 19.000 0.005 0.000 0.929 19 A HN -0.206 7.838 8.150 0.006 0.110 0.502 20 c N -0.344 118.262 118.600 0.009 0.000 2.657 20 c HA 0.032 4.759 4.570 0.014 -0.149 0.420 20 c C 0.168 174.263 174.090 0.009 0.000 1.323 20 c CA 1.772 58.108 56.329 0.012 0.000 1.894 20 c CB -0.783 41.737 42.510 0.016 0.000 2.681 20 c HN -0.491 7.679 8.230 0.008 0.065 0.613 21 I N -1.275 119.302 120.570 0.012 0.000 2.846 21 I HA 0.476 4.708 4.170 0.004 -0.060 0.307 21 I C -1.622 174.503 176.117 0.013 0.000 1.053 21 I CA -2.933 58.372 61.300 0.009 0.000 1.050 21 I CB 2.814 40.819 38.000 0.009 0.000 1.239 21 I HN 0.722 8.941 8.210 0.016 0.000 0.439 22 c N 4.370 122.974 118.600 0.006 0.000 2.576 22 c HA 0.024 4.601 4.570 0.011 0.000 0.401 22 c C 0.217 174.318 174.090 0.018 0.000 1.314 22 c CA 0.333 56.666 56.329 0.007 0.000 1.855 22 c CB -1.910 40.594 42.510 -0.011 0.000 2.537 22 c HN 0.295 8.937 8.230 0.002 -0.411 0.578 23 R N 7.403 127.925 120.500 0.037 0.000 2.607 23 R HA 0.226 4.585 4.340 0.030 0.000 0.261 23 R C 1.646 177.974 176.300 0.047 0.000 1.051 23 R CA -2.257 53.869 56.100 0.043 0.000 1.110 23 R CB 0.784 31.117 30.300 0.055 0.000 1.158 23 R HN 0.661 8.854 8.270 0.051 0.107 0.543 24 G N 1.637 110.461 108.800 0.040 0.000 2.509 24 G HA2 -0.248 3.729 3.960 0.029 0.000 0.218 24 G HA3 -0.248 3.729 3.960 0.029 0.000 0.218 24 G C -0.023 174.909 174.900 0.052 0.000 1.124 24 G CA 1.492 46.614 45.100 0.036 0.000 0.776 24 G HN 0.498 8.809 8.290 0.034 0.000 0.547 25 N N -0.556 118.191 118.700 0.078 0.000 2.515 25 N HA -0.104 4.688 4.740 0.086 0.000 0.185 25 N C 1.097 176.728 175.510 0.202 0.000 1.109 25 N CA -0.682 52.438 53.050 0.117 0.000 0.903 25 N CB -1.099 37.448 38.487 0.101 0.000 0.969 25 N HN -0.417 7.968 8.380 0.076 0.041 0.450 26 G N -0.831 108.054 108.800 0.142 0.000 2.132 26 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.234 26 G HA3 -0.339 3.639 3.960 0.031 0.000 0.234 26 G C -1.808 173.033 174.900 -0.098 0.000 0.989 26 G CA 0.352 45.478 45.100 0.043 0.000 0.676 26 G HN 0.009 8.187 8.290 0.099 0.172 0.522 27 Y N -2.246 118.054 120.300 -0.000 0.000 2.570 27 Y HA 0.642 5.324 4.550 -0.000 -0.132 0.345 27 Y C -0.793 175.107 175.900 -0.000 0.000 1.014 27 Y CA -1.743 56.357 58.100 -0.000 0.000 1.063 27 Y CB 3.601 42.061 38.460 -0.000 0.000 1.272 27 Y HN -0.483 8.191 8.280 0.249 -0.245 0.477 28 c N 0.129 118.800 118.600 0.118 0.000 2.637 28 c HA 0.446 5.227 4.570 0.043 -0.186 0.418 28 c C 0.485 174.622 174.090 0.079 0.000 1.319 28 c CA 0.129 56.499 56.329 0.069 0.000 1.949 28 c CB -1.611 40.924 42.510 0.042 0.000 2.639 28 c HN 0.588 8.885 8.230 0.112 0.000 0.594 29 G N 0.000 108.831 108.800 0.051 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.985 3.960 0.041 0.000 0.000 29 G CA 0.000 45.124 45.100 0.040 0.000 0.000 29 G HN 0.000 8.314 8.290 0.040 0.000 0.000