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 3kf9_1_B DATA FIRST_RESID 1 DATA SEQUENCE KRRWKKNFIA VSAANRFKKI SS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.700 176.600 0.167 0.000 0.988 1 K CA 0.000 56.396 56.287 0.181 0.000 0.838 1 K CB 0.000 32.559 32.500 0.098 0.000 1.064 2 R N 1.355 121.918 120.500 0.106 0.000 2.096 2 R HA 0.116 5.647 4.340 1.985 0.000 0.235 2 R C 2.421 178.773 176.300 0.087 0.000 1.127 2 R CA 1.754 57.906 56.100 0.087 0.000 0.968 2 R CB -0.032 30.301 30.300 0.054 0.000 0.861 2 R HN 0.255 nan 8.270 nan 0.000 0.440 3 R N -0.972 119.558 120.500 0.050 0.000 2.073 3 R HA -0.171 5.360 4.340 1.985 0.000 0.234 3 R C 1.954 178.254 176.300 -0.001 0.000 1.134 3 R CA 2.106 58.188 56.100 -0.030 0.000 0.952 3 R CB -0.348 29.864 30.300 -0.147 0.000 0.850 3 R HN 0.321 nan 8.270 nan 0.000 0.433 4 W N 0.817 122.140 121.300 0.038 0.000 2.333 4 W HA -0.217 5.624 4.660 1.968 0.000 0.316 4 W C 2.439 179.009 176.519 0.085 0.000 1.215 4 W CA 1.027 58.401 57.345 0.048 0.000 1.278 4 W CB -0.132 29.340 29.460 0.019 0.000 1.154 4 W HN 0.003 nan 8.180 nan 0.000 0.486 5 K N 1.224 121.813 120.400 0.315 0.000 2.097 5 K HA -0.180 5.331 4.320 1.985 0.000 0.205 5 K C 1.988 178.743 176.600 0.257 0.000 1.050 5 K CA 1.494 57.934 56.287 0.256 0.000 0.938 5 K CB -0.406 32.186 32.500 0.154 0.000 0.718 5 K HN -0.086 nan 8.250 nan 0.000 0.442 6 K N 0.338 120.840 120.400 0.170 0.000 2.063 6 K HA -0.190 5.321 4.320 1.985 0.000 0.208 6 K C 1.359 178.027 176.600 0.113 0.000 1.048 6 K CA 1.983 58.339 56.287 0.115 0.000 0.928 6 K CB -0.215 32.322 32.500 0.062 0.000 0.713 6 K HN 0.106 nan 8.250 nan 0.000 0.442 7 N N 0.177 118.953 118.700 0.126 0.000 2.188 7 N HA -0.113 5.818 4.740 1.985 0.000 0.184 7 N C 1.420 177.025 175.510 0.159 0.000 1.018 7 N CA 1.110 54.225 53.050 0.109 0.000 0.858 7 N CB -0.337 38.201 38.487 0.085 0.000 0.989 7 N HN 0.215 nan 8.380 nan 0.000 0.426 8 F N 1.010 121.024 119.950 0.108 0.000 2.134 8 F HA 0.013 4.545 4.527 0.009 0.000 0.299 8 F C 1.776 177.615 175.800 0.065 0.000 1.097 8 F CA 1.136 59.196 58.000 0.099 0.000 1.264 8 F CB -0.201 38.862 39.000 0.105 0.000 1.001 8 F HN -0.036 nan 8.300 nan 0.000 0.479 9 I N -0.007 120.580 120.570 0.029 0.000 2.439 9 I HA -0.192 5.169 4.170 1.985 0.000 0.251 9 I C 2.601 178.656 176.117 -0.104 0.000 1.139 9 I CA 0.987 62.244 61.300 -0.072 0.000 1.438 9 I CB -0.693 37.355 38.000 0.081 0.000 1.085 9 I HN 0.238 nan 8.210 nan 0.000 0.427 10 A N 0.176 122.974 122.820 -0.037 0.000 1.898 10 A HA -0.126 5.385 4.320 1.985 0.000 0.216 10 A C 2.390 179.952 177.584 -0.036 0.000 1.181 10 A CA 1.558 53.588 52.037 -0.011 0.000 0.620 10 A CB -0.821 18.189 19.000 0.016 0.000 0.819 10 A HN 0.217 nan 8.150 nan 0.000 0.442 11 V N -0.286 119.578 119.914 -0.083 0.000 2.453 11 V HA -0.163 5.148 4.120 1.985 0.000 0.247 11 V C 2.742 178.738 176.094 -0.163 0.000 1.048 11 V CA 2.082 64.331 62.300 -0.086 0.000 1.049 11 V CB -0.597 31.193 31.823 -0.055 0.000 0.672 11 V HN 0.543 nan 8.190 nan 0.000 0.457 12 S N 0.393 115.880 115.700 -0.355 0.000 2.370 12 S HA -0.216 5.445 4.470 1.985 0.000 0.226 12 S C 2.210 176.684 174.600 -0.210 0.000 1.033 12 S CA 1.548 59.518 58.200 -0.383 0.000 1.011 12 S CB -0.445 62.374 63.200 -0.636 0.000 0.852 12 S HN 0.661 nan 8.310 nan 0.000 0.457 13 A N 1.627 124.356 122.820 -0.152 0.000 1.873 13 A HA 0.141 5.653 4.320 1.985 0.000 0.215 13 A C 2.397 180.000 177.584 0.033 0.000 1.186 13 A CA 1.683 53.647 52.037 -0.123 0.000 0.616 13 A CB -1.247 17.750 19.000 -0.004 0.000 0.823 13 A HN 0.512 nan 8.150 nan 0.000 0.442 14 A N 0.370 123.276 122.820 0.143 0.000 1.903 14 A HA -0.309 5.202 4.320 1.985 0.000 0.219 14 A C 1.920 179.586 177.584 0.137 0.000 1.191 14 A CA 2.171 54.335 52.037 0.211 0.000 0.638 14 A CB -1.067 17.986 19.000 0.089 0.000 0.823 14 A HN 0.713 nan 8.150 nan 0.000 0.451 15 N N -1.115 117.599 118.700 0.023 0.000 2.166 15 N HA -0.156 5.775 4.740 1.985 0.000 0.186 15 N C 1.995 177.490 175.510 -0.026 0.000 1.019 15 N CA 1.357 54.402 53.050 -0.007 0.000 0.856 15 N CB -0.154 38.306 38.487 -0.045 0.000 0.993 15 N HN 0.495 nan 8.380 nan 0.000 0.426 16 R N -0.218 120.223 120.500 -0.098 0.000 2.081 16 R HA -0.073 5.459 4.340 1.985 0.000 0.235 16 R C 1.627 177.848 176.300 -0.131 0.000 1.131 16 R CA 1.134 57.134 56.100 -0.167 0.000 0.960 16 R CB -0.351 29.777 30.300 -0.286 0.000 0.856 16 R HN 0.217 nan 8.270 nan 0.000 0.436 17 F N 1.301 121.235 119.950 -0.026 0.000 2.171 17 F HA -0.174 5.550 4.527 1.994 0.000 0.300 17 F C 2.442 178.232 175.800 -0.016 0.000 1.090 17 F CA 1.336 59.325 58.000 -0.020 0.000 1.293 17 F CB -0.347 38.641 39.000 -0.020 0.000 1.013 17 F HN -0.098 nan 8.300 nan 0.000 0.486 18 K N 1.137 121.646 120.400 0.182 0.000 2.097 18 K HA -0.223 5.288 4.320 1.985 0.000 0.206 18 K C 2.021 178.655 176.600 0.057 0.000 1.049 18 K CA 1.604 57.947 56.287 0.094 0.000 0.933 18 K CB -0.234 32.304 32.500 0.064 0.000 0.717 18 K HN 0.107 nan 8.250 nan 0.000 0.442 19 K N 0.029 120.450 120.400 0.036 0.000 2.097 19 K HA -0.054 5.457 4.320 1.985 0.000 0.205 19 K C 1.759 178.369 176.600 0.017 0.000 1.050 19 K CA 1.447 57.742 56.287 0.013 0.000 0.938 19 K CB -0.179 32.314 32.500 -0.012 0.000 0.718 19 K HN 0.154 nan 8.250 nan 0.000 0.442 20 I N 1.055 121.642 120.570 0.029 0.000 2.315 20 I HA -0.255 5.106 4.170 1.985 0.000 0.248 20 I C 2.397 178.541 176.117 0.046 0.000 1.117 20 I CA 1.473 62.795 61.300 0.037 0.000 1.404 20 I CB -0.414 37.622 38.000 0.060 0.000 1.071 20 I HN 0.358 nan 8.210 nan 0.000 0.419 21 S N -0.827 114.908 115.700 0.058 0.000 2.382 21 S HA -0.027 5.635 4.470 1.985 0.000 0.228 21 S C 1.300 175.917 174.600 0.028 0.000 1.027 21 S CA 0.926 59.153 58.200 0.045 0.000 0.991 21 S CB -0.281 62.947 63.200 0.046 0.000 0.823 21 S HN 0.328 nan 8.310 nan 0.000 0.469 22 S N 0.000 115.715 115.700 0.025 0.000 2.498 22 S HA 0.000 5.661 4.470 1.985 0.000 0.327 22 S CA 0.000 58.210 58.200 0.017 0.000 1.107 22 S CB 0.000 63.209 63.200 0.016 0.000 0.593 22 S HN 0.000 nan 8.310 nan 0.000 0.517