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 1znt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGEcVRGRcP SGMccSQXGX cGKGPKYcGR 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 V HA 0.000 4.123 4.120 0.005 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 G N 4.562 113.360 108.800 -0.003 0.000 2.130 2 G HA2 -0.122 3.814 3.960 -0.040 0.000 0.216 2 G HA3 -0.122 3.825 3.960 -0.021 0.000 0.216 2 G C -1.487 173.420 174.900 0.011 0.000 0.999 2 G CA -0.178 44.912 45.100 -0.016 0.000 0.686 2 G HN 0.025 8.313 8.290 -0.003 0.000 0.515 3 E N -0.226 119.984 120.200 0.018 0.000 2.259 3 E HA 0.393 4.901 4.350 0.049 -0.128 0.281 3 E C 0.170 176.783 176.600 0.021 0.000 1.027 3 E CA -2.018 54.400 56.400 0.030 0.000 0.838 3 E CB 0.349 30.063 29.700 0.025 0.000 1.066 3 E HN -0.306 8.060 8.360 0.009 0.000 0.401 4 c N 2.959 121.578 118.600 0.031 0.000 2.649 4 c HA 0.012 4.685 4.570 0.015 -0.094 0.377 4 c C 1.085 175.185 174.090 0.017 0.000 1.321 4 c CA -0.133 56.210 56.329 0.023 0.000 2.368 4 c CB 0.417 42.948 42.510 0.034 0.000 2.597 4 c HN 0.592 8.719 8.230 0.046 0.131 0.678 5 V N 3.300 123.221 119.914 0.012 0.000 2.159 5 V HA -0.189 3.937 4.120 0.009 0.000 0.296 5 V C -0.318 175.783 176.094 0.012 0.000 1.762 5 V CA 0.734 63.040 62.300 0.010 0.000 1.708 5 V CB -2.073 29.754 31.823 0.006 0.000 1.484 5 V HN 0.704 8.799 8.190 0.010 0.102 0.512 6 R N 0.021 120.530 120.500 0.015 0.000 3.502 6 R HA -0.318 4.033 4.340 0.018 0.000 0.266 6 R C -0.342 175.968 176.300 0.016 0.000 1.077 6 R CA 0.860 56.969 56.100 0.015 0.000 0.718 6 R CB -2.874 27.432 30.300 0.011 0.000 1.120 6 R HN 0.551 8.720 8.270 0.017 0.111 0.457 7 G N -6.295 102.516 108.800 0.019 0.000 3.827 7 G HA2 -0.114 3.861 3.960 0.024 0.000 0.218 7 G HA3 -0.114 3.856 3.960 0.016 0.000 0.218 7 G C -1.933 172.980 174.900 0.021 0.000 0.892 7 G CA 0.055 45.167 45.100 0.021 0.000 0.857 7 G HN 0.301 8.568 8.290 0.021 0.036 0.508 8 R N -1.433 119.077 120.500 0.017 0.000 2.855 8 R HA 0.446 4.795 4.340 0.016 0.000 0.266 8 R C -2.620 173.685 176.300 0.008 0.000 1.034 8 R CA -1.210 54.898 56.100 0.012 0.000 0.944 8 R CB 3.733 34.038 30.300 0.008 0.000 1.219 8 R HN -0.642 7.637 8.270 0.014 0.000 0.474 9 c N -1.357 117.243 118.600 0.000 0.000 3.336 9 c HA 0.369 4.935 4.570 -0.007 0.000 0.352 9 c C -2.326 171.757 174.090 -0.012 0.000 1.567 9 c CA -2.090 54.233 56.329 -0.009 0.000 1.328 9 c CB 1.222 43.720 42.510 -0.021 0.000 1.922 9 c HN 0.592 8.822 8.230 0.001 0.000 0.439 10 P HA -0.028 4.385 4.420 -0.012 0.000 0.273 10 P C -1.314 175.976 177.300 -0.016 0.000 1.252 10 P CA -0.093 62.998 63.100 -0.016 0.000 0.809 10 P CB 0.492 32.180 31.700 -0.019 0.000 1.017 11 S N -0.543 115.149 115.700 -0.014 0.000 3.355 11 S HA -0.261 4.203 4.470 -0.009 0.000 0.293 11 S C 0.029 174.620 174.600 -0.015 0.000 1.197 11 S CA 1.072 59.265 58.200 -0.012 0.000 1.117 11 S CB -1.494 61.701 63.200 -0.009 0.000 1.587 11 S HN 0.136 8.438 8.310 -0.013 0.000 0.536 12 G N 3.420 112.210 108.800 -0.016 0.000 3.743 12 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.220 12 G HA3 -0.166 3.781 3.960 -0.020 0.000 0.220 12 G C -1.616 173.270 174.900 -0.023 0.000 0.914 12 G CA 0.370 45.460 45.100 -0.018 0.000 0.851 12 G HN 0.362 8.597 8.290 -0.015 0.046 0.573 13 M N 1.793 121.374 119.600 -0.031 0.000 2.197 13 M HA 0.181 4.628 4.480 -0.055 0.000 0.305 13 M C -0.565 175.726 176.300 -0.014 0.000 1.162 13 M CA -0.023 55.251 55.300 -0.044 0.000 1.099 13 M CB 1.177 33.734 32.600 -0.073 0.000 1.430 13 M HN -0.690 7.582 8.290 -0.030 0.000 0.481 14 c N -2.168 116.434 118.600 0.002 0.000 2.595 14 c HA 0.393 4.984 4.570 0.035 0.000 0.338 14 c C -1.459 172.685 174.090 0.090 0.000 1.219 14 c CA -0.479 55.878 56.329 0.047 0.000 1.811 14 c CB 3.262 45.812 42.510 0.067 0.000 2.313 14 c HN 0.843 8.947 8.230 -0.021 0.113 0.499 15 c N 1.076 119.738 118.600 0.103 0.000 2.561 15 c HA 0.450 5.123 4.570 0.171 0.000 0.319 15 c C -1.159 173.009 174.090 0.129 0.000 1.198 15 c CA -1.377 55.028 56.329 0.126 0.000 1.665 15 c CB 1.639 44.191 42.510 0.069 0.000 2.258 15 c HN 0.421 8.698 8.230 0.078 0.000 0.493 16 S N 4.553 120.336 115.700 0.138 0.000 2.768 16 S HA 0.598 5.204 4.470 0.009 -0.131 0.300 16 S C 0.398 175.004 174.600 0.012 0.000 1.122 16 S CA -0.783 57.441 58.200 0.040 0.000 0.995 16 S CB 2.456 65.632 63.200 -0.039 0.000 1.195 16 S HN 0.218 8.640 8.310 0.186 0.000 0.547 22 G N -0.439 107.980 108.800 -0.635 0.000 2.325 22 G HA2 0.067 3.746 3.960 -0.467 0.000 0.295 22 G HA3 0.067 3.208 3.960 -1.365 0.000 0.295 22 G C -3.088 171.665 174.900 -0.244 0.000 1.274 22 G CA 0.660 45.333 45.100 -0.712 0.000 0.857 22 G HN 0.361 8.504 8.290 -0.245 0.000 0.499 23 K N -0.964 119.359 120.400 -0.128 0.000 2.792 23 K HA 0.298 4.644 4.320 0.043 0.000 0.207 23 K C -1.019 175.632 176.600 0.084 0.000 1.103 23 K CA -0.691 55.601 56.287 0.009 0.000 1.048 23 K CB 0.096 32.587 32.500 -0.016 0.000 0.777 23 K HN 0.236 8.376 8.250 -0.184 0.000 0.468 24 G N -0.785 108.145 108.800 0.217 0.000 2.597 24 G HA2 0.534 4.573 3.960 0.132 0.000 0.317 24 G HA3 0.534 4.669 3.960 0.293 0.000 0.317 24 G C -1.432 173.591 174.900 0.206 0.000 1.230 24 G CA -2.793 42.448 45.100 0.235 0.000 0.996 24 G HN -0.623 7.797 8.290 0.325 0.065 0.490 25 P HA -0.403 4.114 4.420 0.028 -0.081 0.212 25 P C 1.517 178.802 177.300 -0.025 0.000 1.128 25 P CA 3.087 66.198 63.100 0.020 0.000 0.961 25 P CB 0.229 31.926 31.700 -0.006 0.000 0.782 26 K N -6.130 114.187 120.400 -0.139 0.000 2.504 26 K HA -0.206 4.045 4.320 -0.115 0.000 0.195 26 K C 1.682 178.148 176.600 -0.224 0.000 1.036 26 K CA 2.055 58.217 56.287 -0.209 0.000 0.984 26 K CB -0.685 31.640 32.500 -0.291 0.000 0.788 26 K HN 0.084 8.231 8.250 -0.172 0.000 0.488 27 Y N -2.139 118.161 120.300 -0.000 0.000 2.262 27 Y HA -0.130 4.420 4.550 -0.000 0.000 0.295 27 Y C 0.540 176.440 175.900 -0.000 0.000 1.121 27 Y CA 3.490 61.590 58.100 -0.000 0.000 1.144 27 Y CB 0.775 39.235 38.460 -0.000 0.000 1.043 27 Y HN -0.178 7.926 8.280 0.020 0.187 0.528 28 c N -4.760 113.941 118.600 0.167 0.000 3.491 28 c HA 0.244 4.863 4.570 0.081 0.000 0.298 28 c C -0.558 173.564 174.090 0.053 0.000 1.424 28 c CA -0.757 55.628 56.329 0.093 0.000 1.772 28 c CB 1.196 43.756 42.510 0.083 0.000 2.447 28 c HN 0.088 8.435 8.230 0.195 0.000 0.670 29 G N 0.388 109.212 108.800 0.041 0.000 2.159 29 G HA2 -0.355 3.636 3.960 0.009 0.000 0.256 29 G HA3 -0.355 3.616 3.960 0.018 0.000 0.256 29 G C -1.768 173.146 174.900 0.024 0.000 0.977 29 G CA 0.870 45.983 45.100 0.021 0.000 0.652 29 G HN 0.570 8.805 8.290 0.043 0.081 0.531 30 R N 0.000 120.524 120.500 0.039 0.000 2.786 30 R HA 0.000 4.361 4.340 0.035 0.000 0.208 30 R CA 0.000 56.124 56.100 0.039 0.000 0.921 30 R CB 0.000 30.316 30.300 0.027 0.000 0.687 30 R HN 0.000 8.239 8.270 0.057 0.065 0.535