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 1kb7_1_A DATA FIRST_RESID 128 DATA SEQUENCE ScATTVDAKF RPNGcTD 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 128 S HA 0.000 4.491 4.470 0.034 0.000 0.327 128 S C 0.000 174.643 174.600 0.072 0.000 1.055 128 S CA 0.000 58.230 58.200 0.051 0.000 1.107 128 S CB 0.000 63.232 63.200 0.053 0.000 0.593 129 c N 1.704 120.336 118.600 0.052 0.000 2.462 129 c HA -0.220 4.348 4.570 -0.005 0.000 0.278 129 c C 0.004 174.184 174.090 0.150 0.000 1.253 129 c CA 1.144 57.501 56.329 0.046 0.000 1.713 129 c CB -0.786 41.732 42.510 0.014 0.000 2.049 129 c HN 0.539 8.889 8.230 0.039 -0.097 0.477 130 A N -1.598 121.307 122.820 0.142 0.000 2.343 130 A HA 0.035 4.510 4.320 0.258 0.000 0.305 130 A C -0.880 176.793 177.584 0.150 0.000 1.308 130 A CA 0.543 52.683 52.037 0.172 0.000 0.949 130 A CB -0.178 18.877 19.000 0.092 0.000 1.148 130 A HN -0.311 8.176 8.150 0.091 -0.282 0.545 131 T N 3.693 118.354 114.554 0.179 0.000 3.469 131 T HA 0.135 4.495 4.350 0.017 0.000 0.242 131 T C 0.069 174.634 174.700 -0.226 0.000 0.994 131 T CA 0.333 62.446 62.100 0.023 0.000 1.152 131 T CB 1.701 70.652 68.868 0.139 0.000 1.205 131 T HN 0.219 8.659 8.240 0.332 0.000 0.372 132 T N 5.007 119.128 114.554 -0.721 0.000 2.817 132 T HA 0.025 4.120 4.350 -0.424 0.000 0.293 132 T C -1.085 173.320 174.700 -0.493 0.000 0.964 132 T CA 0.240 61.887 62.100 -0.755 0.000 1.085 132 T CB 0.836 69.003 68.868 -1.169 0.000 0.921 132 T HN -0.061 7.469 8.240 -1.183 0.000 0.502 133 V N 6.236 126.003 119.914 -0.246 0.000 2.326 133 V HA -0.104 3.972 4.120 -0.074 0.000 0.249 133 V C -1.496 174.552 176.094 -0.078 0.000 1.114 133 V CA 0.338 62.570 62.300 -0.113 0.000 1.028 133 V CB -0.019 31.760 31.823 -0.073 0.000 1.170 133 V HN 0.302 8.355 8.190 -0.228 0.000 0.494 134 D N 7.446 127.831 120.400 -0.024 0.000 2.803 134 D HA 0.096 4.745 4.640 0.016 0.000 0.218 134 D C -0.456 175.900 176.300 0.092 0.000 1.245 134 D CA -0.084 53.936 54.000 0.034 0.000 0.821 134 D CB 3.292 44.122 40.800 0.049 0.000 1.626 134 D HN -0.616 7.752 8.370 -0.003 0.000 0.487 135 A N 2.667 125.526 122.820 0.066 0.000 1.933 135 A HA -0.229 4.129 4.320 0.064 0.000 0.218 135 A C 0.506 178.135 177.584 0.075 0.000 1.175 135 A CA 2.754 54.829 52.037 0.063 0.000 0.628 135 A CB -0.164 18.859 19.000 0.039 0.000 0.814 135 A HN 0.183 8.360 8.150 0.045 0.000 0.444 136 K N -4.059 116.390 120.400 0.081 0.000 2.439 136 K HA -0.174 4.174 4.320 0.046 0.000 0.197 136 K C 0.156 176.820 176.600 0.105 0.000 1.041 136 K CA 0.851 57.183 56.287 0.074 0.000 0.970 136 K CB -0.883 31.653 32.500 0.061 0.000 0.773 136 K HN -0.031 8.267 8.250 0.081 0.000 0.479 137 F N 0.576 120.526 119.950 -0.000 0.000 2.098 137 F HA -0.181 4.346 4.527 -0.000 0.000 0.294 137 F C 0.447 176.247 175.800 -0.000 0.000 1.107 137 F CA 1.884 59.884 58.000 -0.000 0.000 1.234 137 F CB 0.668 39.668 39.000 -0.000 0.000 1.002 137 F HN -0.870 7.428 8.300 0.258 0.156 0.472 138 R N 1.146 121.686 120.500 0.066 0.000 2.316 138 R HA 0.148 4.405 4.340 -0.139 0.000 0.314 138 R C -1.938 174.328 176.300 -0.058 0.000 1.069 138 R CA -1.348 54.737 56.100 -0.025 0.000 0.959 138 R CB -1.084 29.263 30.300 0.080 0.000 0.987 138 R HN -0.476 7.931 8.270 0.229 0.000 0.446 139 P HA 0.029 4.414 4.420 -0.059 0.000 0.274 139 P C -1.384 175.895 177.300 -0.035 0.000 1.231 139 P CA -0.859 62.201 63.100 -0.066 0.000 0.790 139 P CB 0.860 32.510 31.700 -0.084 0.000 0.951 140 N N 0.598 119.284 118.700 -0.025 0.000 2.416 140 N HA -0.277 4.458 4.740 -0.009 0.000 0.265 140 N C 0.815 176.316 175.510 -0.015 0.000 1.195 140 N CA 0.966 54.008 53.050 -0.014 0.000 0.943 140 N CB -0.142 38.339 38.487 -0.011 0.000 1.115 140 N HN 0.139 8.503 8.380 -0.028 0.000 0.481 141 G N 4.614 113.407 108.800 -0.011 0.000 2.149 141 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.235 141 G HA3 -0.385 3.569 3.960 -0.011 0.000 0.235 141 G C -0.470 174.421 174.900 -0.015 0.000 1.018 141 G CA -0.220 44.874 45.100 -0.011 0.000 0.728 141 G HN 0.534 8.820 8.290 -0.008 0.000 0.508 142 c N -2.035 116.554 118.600 -0.018 0.000 2.539 142 c HA 0.286 4.840 4.570 -0.027 0.000 0.392 142 c C 0.498 174.580 174.090 -0.013 0.000 1.269 142 c CA -2.116 54.199 56.329 -0.023 0.000 2.250 142 c CB 0.559 43.047 42.510 -0.037 0.000 2.584 142 c HN -0.347 7.874 8.230 -0.016 0.000 0.589 143 T N 4.404 118.950 114.554 -0.014 0.000 2.743 143 T HA 0.101 4.449 4.350 -0.003 0.000 0.293 143 T C -0.532 174.167 174.700 -0.002 0.000 0.945 143 T CA 0.333 62.429 62.100 -0.006 0.000 1.030 143 T CB 0.489 69.352 68.868 -0.007 0.000 0.912 143 T HN 0.013 8.241 8.240 -0.020 0.000 0.483 144 D N 0.000 120.403 120.400 0.005 0.000 0.000 144 D HA 0.000 4.738 4.640 0.016 -0.088 0.000 144 D CA 0.000 54.008 54.000 0.013 0.000 0.000 144 D CB 0.000 40.811 40.800 0.019 0.000 0.000 144 D HN 0.000 8.373 8.370 0.005 0.000 0.000