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 1f0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE KAKLFKKIGI GKFLHSAKKF 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 4.317 4.320 -0.005 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 A N 4.100 126.912 122.820 -0.013 0.000 2.679 2 A HA 0.251 4.553 4.320 -0.030 0.000 0.288 2 A C -1.008 176.571 177.584 -0.010 0.000 1.160 2 A CA 0.255 52.278 52.037 -0.024 0.000 0.763 2 A CB 0.694 19.671 19.000 -0.039 0.000 1.270 2 A HN 0.265 8.411 8.150 -0.006 0.000 0.417 3 K N 3.792 124.191 120.400 -0.001 0.000 2.664 3 K HA 0.267 4.614 4.320 0.044 0.000 0.234 3 K C -0.758 175.860 176.600 0.030 0.000 0.980 3 K CA 0.463 56.766 56.287 0.026 0.000 0.996 3 K CB 0.473 32.990 32.500 0.028 0.000 1.190 3 K HN 0.134 8.379 8.250 -0.008 0.000 0.479 4 L N -2.571 118.675 121.223 0.038 0.000 3.693 4 L HA 0.277 4.651 4.340 0.055 0.000 0.357 4 L C -0.133 176.799 176.870 0.104 0.000 1.330 4 L CA 0.434 55.301 54.840 0.044 0.000 1.046 4 L CB 0.563 42.616 42.059 -0.009 0.000 1.407 4 L HN 0.015 8.267 8.230 0.036 0.000 0.614 5 F N 4.143 124.095 119.950 0.004 0.000 2.685 5 F HA -0.016 4.515 4.527 0.007 0.000 0.349 5 F C -0.358 175.448 175.800 0.010 0.000 1.294 5 F CA -1.284 56.720 58.000 0.007 0.000 1.201 5 F CB -1.367 37.636 39.000 0.005 0.000 1.615 5 F HN -0.156 8.292 8.300 0.246 0.000 0.674 6 K N 1.506 122.077 120.400 0.285 0.000 2.586 6 K HA 0.131 4.526 4.320 0.124 0.000 0.198 6 K C -0.843 175.838 176.600 0.137 0.000 1.170 6 K CA -0.328 56.053 56.287 0.157 0.000 1.069 6 K CB 1.280 33.843 32.500 0.104 0.000 0.944 6 K HN 0.128 8.491 8.250 0.242 0.032 0.572 7 K N 0.070 120.575 120.400 0.175 0.000 2.464 7 K HA 0.194 4.578 4.320 0.108 0.000 0.253 7 K C -1.002 175.687 176.600 0.149 0.000 0.933 7 K CA 0.051 56.417 56.287 0.132 0.000 0.801 7 K CB 2.038 34.605 32.500 0.111 0.000 1.271 7 K HN -0.137 8.261 8.250 0.246 0.000 0.430 8 I N 0.798 121.439 120.570 0.119 0.000 4.442 8 I HA 0.171 4.421 4.170 0.134 0.000 0.331 8 I C 0.997 177.172 176.117 0.096 0.000 1.364 8 I CA 0.053 61.422 61.300 0.114 0.000 1.207 8 I CB 1.399 39.456 38.000 0.095 0.000 1.298 8 I HN 0.443 8.714 8.210 0.101 0.000 0.463 9 G N 1.183 110.043 108.800 0.099 0.000 3.262 9 G HA2 0.112 4.117 3.960 0.075 0.000 0.228 9 G HA3 0.112 4.119 3.960 0.078 0.000 0.228 9 G C 0.225 175.217 174.900 0.153 0.000 1.197 9 G CA 0.214 45.371 45.100 0.095 0.000 0.819 9 G HN 0.181 8.533 8.290 0.102 0.000 0.531 10 I N 0.362 121.036 120.570 0.174 0.000 3.428 10 I HA -0.130 4.312 4.170 0.454 0.000 0.286 10 I C 0.666 176.908 176.117 0.208 0.000 1.287 10 I CA 0.300 61.748 61.300 0.247 0.000 1.396 10 I CB -0.486 37.585 38.000 0.119 0.000 1.062 10 I HN -0.211 7.979 8.210 0.136 0.102 0.471 11 G N 0.024 108.910 108.800 0.142 0.000 2.771 11 G HA2 -0.450 3.571 3.960 0.101 0.000 0.214 11 G HA3 -0.450 3.560 3.960 0.083 0.000 0.214 11 G C 0.893 175.883 174.900 0.150 0.000 1.331 11 G CA 2.084 47.252 45.100 0.114 0.000 0.812 11 G HN -0.490 7.806 8.290 0.122 0.067 0.628 12 K N 1.618 122.082 120.400 0.107 0.000 2.189 12 K HA -0.375 3.968 4.320 0.037 0.000 0.207 12 K C 2.008 178.747 176.600 0.231 0.000 1.046 12 K CA 2.540 58.883 56.287 0.094 0.000 0.928 12 K CB -0.355 32.155 32.500 0.015 0.000 0.720 12 K HN -0.067 8.227 8.250 0.073 0.000 0.458 13 F N 0.498 120.486 119.950 0.063 0.000 2.095 13 F HA -0.242 4.325 4.527 0.067 0.000 0.298 13 F C 1.918 177.770 175.800 0.087 0.000 1.104 13 F CA 1.166 59.206 58.000 0.068 0.000 1.232 13 F CB -0.464 38.564 39.000 0.046 0.000 0.987 13 F HN -0.513 7.869 8.300 0.317 0.108 0.475 14 L N -3.139 118.266 121.223 0.303 0.000 2.349 14 L HA -0.475 3.894 4.340 0.047 0.000 0.220 14 L C 1.655 178.638 176.870 0.187 0.000 1.130 14 L CA 2.490 57.417 54.840 0.145 0.000 0.791 14 L CB -0.678 41.440 42.059 0.098 0.000 0.918 14 L HN -0.110 8.206 8.230 0.288 0.086 0.444 15 H N -0.988 118.161 119.070 0.132 0.000 2.436 15 H HA -0.127 4.473 4.556 0.074 0.000 0.294 15 H C 2.228 177.626 175.328 0.116 0.000 1.048 15 H CA 3.472 59.578 56.048 0.098 0.000 1.353 15 H CB 0.506 30.317 29.762 0.081 0.000 1.414 15 H HN -0.183 8.128 8.280 0.380 0.196 0.536 16 S N -0.572 115.291 115.700 0.272 0.000 2.447 16 S HA -0.266 4.302 4.470 0.165 0.000 0.233 16 S C 1.079 175.798 174.600 0.199 0.000 1.006 16 S CA 2.743 61.075 58.200 0.221 0.000 0.957 16 S CB 0.035 63.406 63.200 0.286 0.000 0.773 16 S HN -0.188 8.221 8.310 0.353 0.113 0.507 17 A N 0.291 123.214 122.820 0.173 0.000 1.929 17 A HA -0.274 4.141 4.320 0.157 0.000 0.216 17 A C 1.699 179.328 177.584 0.076 0.000 1.176 17 A CA 3.198 55.302 52.037 0.113 0.000 0.628 17 A CB -0.625 18.395 19.000 0.034 0.000 0.816 17 A HN -0.625 7.485 8.150 0.189 0.154 0.444 18 K N -2.459 117.949 120.400 0.013 0.000 2.442 18 K HA -0.222 4.087 4.320 -0.018 0.000 0.198 18 K C 0.708 177.313 176.600 0.008 0.000 1.042 18 K CA 1.977 58.245 56.287 -0.032 0.000 0.958 18 K CB -0.430 31.979 32.500 -0.151 0.000 0.766 18 K HN -0.145 8.015 8.250 0.001 0.090 0.474 19 K N -3.516 116.915 120.400 0.052 0.000 2.305 19 K HA -0.121 4.216 4.320 0.029 0.000 0.199 19 K C -0.334 176.353 176.600 0.146 0.000 1.047 19 K CA 0.935 57.261 56.287 0.065 0.000 0.976 19 K CB 0.494 33.028 32.500 0.057 0.000 0.765 19 K HN -0.729 7.365 8.250 0.069 0.198 0.474 20 F N 0.000 119.952 119.950 0.003 0.000 0.000 20 F HA 0.000 4.531 4.527 0.006 0.000 0.000 20 F CA 0.000 58.003 58.000 0.005 0.000 0.000 20 F CB 0.000 39.011 39.000 0.018 0.000 0.000 20 F HN 0.000 8.305 8.300 0.268 0.156 0.000