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 2khf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAWKNFWSSL RKGFYDGEAG RAIRR 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 3.929 3.960 -0.051 0.000 0.244 1 G C 0.000 174.848 174.900 -0.086 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 A N 3.600 126.304 122.820 -0.194 0.000 2.031 2 A HA 0.093 4.342 4.320 -0.118 0.000 0.159 2 A C 0.418 177.960 177.584 -0.070 0.000 2.021 2 A CA 0.006 51.981 52.037 -0.104 0.000 1.557 2 A CB -0.106 18.897 19.000 0.004 0.000 1.617 2 A HN 0.228 8.128 8.150 -0.416 0.000 0.297 3 W N -1.189 120.148 121.300 0.062 0.000 2.331 3 W HA -0.334 4.343 4.660 0.028 0.000 0.291 3 W C 0.096 176.774 176.519 0.264 0.000 1.214 3 W CA 2.124 59.527 57.345 0.096 0.000 1.228 3 W CB -0.947 28.545 29.460 0.053 0.000 1.135 3 W HN 0.202 8.463 8.180 0.135 0.000 0.537 4 K N -0.439 119.636 120.400 -0.542 0.000 2.009 4 K HA -0.431 3.847 4.320 -0.070 0.000 0.210 4 K C 2.122 178.728 176.600 0.011 0.000 1.049 4 K CA 3.749 59.807 56.287 -0.382 0.000 0.929 4 K CB -0.876 31.169 32.500 -0.758 0.000 0.714 4 K HN 0.032 7.453 8.250 -1.344 0.023 0.440 5 N N -0.786 117.890 118.700 -0.041 0.000 2.309 5 N HA -0.223 4.521 4.740 0.006 0.000 0.182 5 N C 1.796 177.370 175.510 0.107 0.000 1.018 5 N CA 2.511 55.575 53.050 0.023 0.000 0.876 5 N CB 0.010 38.492 38.487 -0.009 0.000 0.972 5 N HN -0.623 7.669 8.380 -0.146 0.000 0.434 6 F N 2.201 122.165 119.950 0.023 0.000 2.234 6 F HA -0.339 4.185 4.527 -0.006 0.000 0.299 6 F C 1.000 176.826 175.800 0.043 0.000 1.087 6 F CA 3.423 61.427 58.000 0.007 0.000 1.340 6 F CB 0.139 39.120 39.000 -0.032 0.000 1.031 6 F HN -0.390 7.949 8.300 0.279 0.128 0.500 7 W N -1.559 119.825 121.300 0.140 0.000 2.354 7 W HA -0.523 4.158 4.660 0.035 0.000 0.315 7 W C 1.783 178.258 176.519 -0.072 0.000 1.206 7 W CA 3.257 60.639 57.345 0.062 0.000 1.290 7 W CB 0.473 30.051 29.460 0.197 0.000 1.152 7 W HN -0.190 8.162 8.180 0.487 0.121 0.489 8 S N -3.277 112.557 115.700 0.223 0.000 2.402 8 S HA -0.434 4.078 4.470 0.070 0.000 0.229 8 S C 2.241 176.822 174.600 -0.031 0.000 1.021 8 S CA 3.426 61.663 58.200 0.061 0.000 0.974 8 S CB -0.212 62.992 63.200 0.006 0.000 0.800 8 S HN -0.564 7.895 8.310 0.248 0.000 0.484 9 S N 1.674 117.329 115.700 -0.075 0.000 2.440 9 S HA -0.246 4.166 4.470 -0.097 0.000 0.238 9 S C 1.244 175.743 174.600 -0.167 0.000 1.010 9 S CA 2.935 61.055 58.200 -0.133 0.000 0.972 9 S CB -0.218 62.885 63.200 -0.161 0.000 0.774 9 S HN -0.401 7.782 8.310 -0.048 0.098 0.501 10 L N -1.950 119.168 121.223 -0.175 0.000 2.049 10 L HA -0.157 4.077 4.340 -0.176 0.000 0.203 10 L C 1.954 178.883 176.870 0.100 0.000 1.074 10 L CA 2.657 57.442 54.840 -0.092 0.000 0.749 10 L CB 0.127 42.155 42.059 -0.053 0.000 0.907 10 L HN -0.743 7.227 8.230 -0.167 0.160 0.439 11 R N -1.223 119.381 120.500 0.172 0.000 2.200 11 R HA -0.367 4.336 4.340 0.604 0.000 0.234 11 R C 1.849 178.190 176.300 0.067 0.000 1.127 11 R CA 2.921 59.166 56.100 0.241 0.000 0.989 11 R CB -1.003 29.331 30.300 0.056 0.000 0.869 11 R HN -0.551 7.797 8.270 0.129 0.000 0.459 12 K N -1.122 119.241 120.400 -0.063 0.000 2.160 12 K HA -0.330 3.896 4.320 -0.157 0.000 0.206 12 K C 2.243 178.834 176.600 -0.014 0.000 1.047 12 K CA 2.788 59.024 56.287 -0.086 0.000 0.930 12 K CB -0.483 31.964 32.500 -0.088 0.000 0.720 12 K HN -0.311 7.860 8.250 -0.062 0.041 0.450 13 G N -3.493 105.274 108.800 -0.055 0.000 2.492 13 G HA2 0.045 4.133 3.960 -0.074 0.000 0.214 13 G HA3 0.045 3.856 3.960 -0.248 0.000 0.214 13 G C 0.716 175.559 174.900 -0.095 0.000 1.147 13 G CA 0.900 45.923 45.100 -0.128 0.000 0.809 13 G HN -0.376 7.738 8.290 -0.070 0.134 0.533 14 F N 1.564 121.576 119.950 0.102 0.000 2.325 14 F HA -0.168 4.412 4.527 0.088 0.000 0.299 14 F C 1.839 177.761 175.800 0.204 0.000 1.090 14 F CA 2.559 60.642 58.000 0.138 0.000 1.392 14 F CB -0.007 39.085 39.000 0.153 0.000 1.053 14 F HN -0.845 7.430 8.300 0.132 0.103 0.521 15 Y N -1.349 119.050 120.300 0.165 0.000 2.352 15 Y HA -0.332 4.279 4.550 0.101 0.000 0.292 15 Y C 1.657 177.591 175.900 0.057 0.000 1.136 15 Y CA 1.998 60.155 58.100 0.096 0.000 1.227 15 Y CB -0.828 37.673 38.460 0.067 0.000 0.991 15 Y HN -0.060 8.499 8.280 0.507 0.026 0.545 16 D N -3.966 116.543 120.400 0.181 0.000 2.218 16 D HA -0.149 4.543 4.640 0.086 0.000 0.204 16 D C 1.092 177.428 176.300 0.060 0.000 0.976 16 D CA 1.981 56.034 54.000 0.088 0.000 0.853 16 D CB 0.229 41.055 40.800 0.043 0.000 0.939 16 D HN -0.641 7.705 8.370 0.188 0.137 0.481 17 G N -3.020 105.825 108.800 0.076 0.000 3.259 17 G HA2 -0.139 3.845 3.960 0.040 0.000 0.217 17 G HA3 -0.139 3.843 3.960 0.037 0.000 0.217 17 G C 0.360 175.310 174.900 0.084 0.000 0.993 17 G CA -0.015 45.119 45.100 0.056 0.000 0.836 17 G HN -0.564 7.651 8.290 0.118 0.145 0.514 18 E N 2.934 123.195 120.200 0.101 0.000 2.267 18 E HA -0.365 4.039 4.350 0.091 0.000 0.197 18 E C 2.038 178.818 176.600 0.301 0.000 0.998 18 E CA 3.034 59.515 56.400 0.135 0.000 0.830 18 E CB -0.242 29.458 29.700 -0.000 0.000 0.751 18 E HN -0.006 8.399 8.360 0.074 0.000 0.491 19 A N -1.539 121.488 122.820 0.345 0.000 2.024 19 A HA -0.174 4.342 4.320 0.326 0.000 0.220 19 A C 0.982 178.633 177.584 0.111 0.000 1.164 19 A CA 2.282 54.473 52.037 0.258 0.000 0.643 19 A CB -0.281 18.810 19.000 0.151 0.000 0.806 19 A HN -0.058 8.149 8.150 0.292 0.118 0.451 20 G N -3.843 105.012 108.800 0.091 0.000 2.775 20 G HA2 0.130 4.113 3.960 0.039 0.000 0.198 20 G HA3 0.130 4.107 3.960 0.027 0.000 0.198 20 G C 0.580 175.511 174.900 0.051 0.000 1.121 20 G CA 0.223 45.352 45.100 0.048 0.000 0.686 20 G HN -0.262 7.934 8.290 0.103 0.156 0.782 21 R N 2.170 122.703 120.500 0.054 0.000 2.103 21 R HA -0.336 4.022 4.340 0.031 0.000 0.242 21 R C 2.399 178.728 176.300 0.049 0.000 1.142 21 R CA 3.533 59.658 56.100 0.042 0.000 0.960 21 R CB 0.144 30.466 30.300 0.037 0.000 0.858 21 R HN 0.588 8.894 8.270 0.061 0.000 0.439 22 A N -1.976 120.889 122.820 0.074 0.000 2.067 22 A HA -0.157 4.197 4.320 0.057 0.000 0.219 22 A C 1.781 179.406 177.584 0.069 0.000 1.158 22 A CA 2.406 54.490 52.037 0.078 0.000 0.661 22 A CB -0.547 18.526 19.000 0.122 0.000 0.801 22 A HN -0.517 7.687 8.150 0.097 0.004 0.452 23 I N -4.178 116.430 120.570 0.063 0.000 2.676 23 I HA -0.268 3.930 4.170 0.046 0.000 0.259 23 I C -0.007 176.128 176.117 0.030 0.000 1.194 23 I CA -0.143 61.183 61.300 0.044 0.000 1.473 23 I CB -1.010 37.009 38.000 0.032 0.000 1.096 23 I HN -0.477 7.593 8.210 0.069 0.181 0.443 24 R N -5.408 115.109 120.500 0.029 0.000 3.741 24 R HA -0.398 3.954 4.340 0.020 0.000 0.292 24 R C -0.697 175.613 176.300 0.015 0.000 1.176 24 R CA 0.915 57.028 56.100 0.021 0.000 0.794 24 R CB -2.623 27.689 30.300 0.020 0.000 1.213 24 R HN -0.504 7.632 8.270 0.034 0.155 0.494 25 R N 0.000 120.508 120.500 0.014 0.000 0.000 25 R HA 0.000 4.345 4.340 0.008 0.000 0.000 25 R CA 0.000 56.105 56.100 0.009 0.000 0.000 25 R CB 0.000 30.304 30.300 0.006 0.000 0.000 25 R HN 0.000 8.241 8.270 0.017 0.040 0.000