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 7ins_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.856 175.800 0.093 0.000 0.967 1 F CA 0.000 58.035 58.000 0.058 0.000 1.383 1 F CB 0.000 39.036 39.000 0.060 0.000 1.145 2 V N 0.527 120.522 119.914 0.135 0.000 2.626 2 V HA -0.164 3.956 4.120 0.000 0.000 0.252 2 V C 2.367 178.515 176.094 0.090 0.000 1.067 2 V CA 2.464 64.770 62.300 0.009 0.000 1.081 2 V CB -0.559 31.280 31.823 0.026 0.000 0.686 2 V HN 0.544 nan 8.190 nan 0.000 0.468 3 N N 1.204 119.974 118.700 0.117 0.000 2.069 3 N HA -0.292 4.448 4.740 0.000 0.000 0.191 3 N C 1.814 177.377 175.510 0.089 0.000 1.031 3 N CA 2.505 55.614 53.050 0.098 0.000 0.852 3 N CB -0.966 37.576 38.487 0.091 0.000 1.018 3 N HN 0.704 nan 8.380 nan 0.000 0.423 4 Q N -1.028 118.840 119.800 0.112 0.000 2.119 4 Q HA -0.156 4.185 4.340 0.000 0.000 0.201 4 Q C 1.934 177.949 176.000 0.026 0.000 0.972 4 Q CA 1.368 57.228 55.803 0.095 0.000 0.847 4 Q CB -0.281 28.554 28.738 0.162 0.000 0.903 4 Q HN 0.625 nan 8.270 nan 0.000 0.433 5 H N 1.065 120.106 119.070 -0.047 0.000 2.251 5 H HA -0.138 4.418 4.556 0.000 0.000 0.294 5 H C 1.898 177.201 175.328 -0.043 0.000 1.078 5 H CA 1.913 57.897 56.048 -0.107 0.000 1.246 5 H CB -0.329 29.299 29.762 -0.224 0.000 1.358 5 H HN 0.101 nan 8.280 nan 0.000 0.488 6 L N -0.784 120.407 121.223 -0.054 0.000 2.043 6 L HA -0.286 4.055 4.340 0.000 0.000 0.212 6 L C 3.061 179.958 176.870 0.046 0.000 1.075 6 L CA 1.456 56.298 54.840 0.003 0.000 0.752 6 L CB -0.807 41.305 42.059 0.088 0.000 0.891 6 L HN 0.518 nan 8.230 nan 0.000 0.432 7 C N 0.376 119.690 119.300 0.022 0.000 2.453 7 C HA -0.045 4.415 4.460 0.000 0.000 0.277 7 C C 2.899 177.889 174.990 -0.000 0.000 1.262 7 C CA 0.892 59.936 59.018 0.043 0.000 1.718 7 C CB -1.195 26.568 27.740 0.037 0.000 2.031 7 C HN 0.637 nan 8.230 nan 0.000 0.480 8 G N 0.173 108.931 108.800 -0.069 0.000 2.422 8 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 8 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 8 G C 1.799 176.529 174.900 -0.284 0.000 1.140 8 G CA 1.154 46.178 45.100 -0.126 0.000 0.775 8 G HN 0.616 nan 8.290 nan 0.000 0.545 9 S N 0.399 115.904 115.700 -0.324 0.000 2.365 9 S HA -0.162 4.308 4.470 0.000 0.000 0.225 9 S C 2.013 176.428 174.600 -0.309 0.000 1.039 9 S CA 1.218 59.205 58.200 -0.355 0.000 1.033 9 S CB -0.521 62.448 63.200 -0.386 0.000 0.887 9 S HN 0.570 nan 8.310 nan 0.000 0.447 10 H N 0.957 119.936 119.070 -0.150 0.000 2.428 10 H HA 0.154 4.710 4.556 0.000 0.000 0.296 10 H C 2.166 177.425 175.328 -0.115 0.000 1.062 10 H CA 0.954 56.938 56.048 -0.105 0.000 1.350 10 H CB -0.252 29.467 29.762 -0.072 0.000 1.403 10 H HN 0.314 nan 8.280 nan 0.000 0.533 11 L N 0.843 122.057 121.223 -0.016 0.000 2.017 11 L HA -0.152 4.189 4.340 0.000 0.000 0.208 11 L C 2.881 179.645 176.870 -0.175 0.000 1.073 11 L CA 1.127 55.932 54.840 -0.058 0.000 0.745 11 L CB -0.568 41.494 42.059 0.005 0.000 0.894 11 L HN 0.146 nan 8.230 nan 0.000 0.432 12 V N -2.544 117.194 119.914 -0.294 0.000 2.490 12 V HA -0.264 3.856 4.120 0.000 0.000 0.250 12 V C 2.226 178.192 176.094 -0.215 0.000 1.061 12 V CA 2.004 64.100 62.300 -0.339 0.000 1.064 12 V CB -0.756 30.876 31.823 -0.317 0.000 0.670 12 V HN 0.558 nan 8.190 nan 0.000 0.461 13 E N 1.119 121.239 120.200 -0.134 0.000 2.106 13 E HA -0.163 4.187 4.350 0.000 0.000 0.192 13 E C 2.193 178.791 176.600 -0.004 0.000 0.984 13 E CA 1.409 57.784 56.400 -0.042 0.000 0.806 13 E CB -0.247 29.408 29.700 -0.075 0.000 0.750 13 E HN 0.704 nan 8.360 nan 0.000 0.458 14 A N 0.921 123.710 122.820 -0.052 0.000 1.929 14 A HA -0.082 4.238 4.320 0.000 0.000 0.216 14 A C 2.179 179.696 177.584 -0.113 0.000 1.176 14 A CA 0.753 52.761 52.037 -0.048 0.000 0.628 14 A CB -0.465 18.514 19.000 -0.035 0.000 0.816 14 A HN 0.261 nan 8.150 nan 0.000 0.444 15 L N -2.099 118.972 121.223 -0.254 0.000 2.027 15 L HA -0.186 4.154 4.340 0.000 0.000 0.206 15 L C 2.564 179.210 176.870 -0.374 0.000 1.074 15 L CA 1.813 56.375 54.840 -0.464 0.000 0.745 15 L CB -0.765 40.733 42.059 -0.936 0.000 0.898 15 L HN 0.572 nan 8.230 nan 0.000 0.433 16 Y N 0.541 120.635 120.300 -0.344 0.000 2.114 16 Y HA -0.303 4.248 4.550 0.000 0.000 0.282 16 Y C 2.368 178.296 175.900 0.047 0.000 1.165 16 Y CA 1.726 59.882 58.100 0.094 0.000 1.148 16 Y CB -0.219 38.333 38.460 0.153 0.000 0.972 16 Y HN -0.010 nan 8.280 nan 0.000 0.504 17 L N -1.274 119.942 121.223 -0.013 0.000 2.109 17 L HA -0.169 4.171 4.340 0.000 0.000 0.207 17 L C 2.238 179.045 176.870 -0.106 0.000 1.086 17 L CA 0.942 55.729 54.840 -0.088 0.000 0.760 17 L CB -0.307 41.765 42.059 0.021 0.000 0.910 17 L HN 0.153 nan 8.230 nan 0.000 0.437 18 V N -1.516 118.346 119.914 -0.086 0.000 2.283 18 V HA -0.279 3.841 4.120 0.000 0.000 0.243 18 V C 2.342 178.400 176.094 -0.061 0.000 1.039 18 V CA 1.700 63.958 62.300 -0.070 0.000 1.016 18 V CB -0.584 31.200 31.823 -0.065 0.000 0.650 18 V HN 0.549 nan 8.190 nan 0.000 0.449 19 C N 0.455 119.732 119.300 -0.039 0.000 2.449 19 C HA 0.303 4.763 4.460 0.000 0.000 0.283 19 C C 2.034 177.016 174.990 -0.013 0.000 1.453 19 C CA -0.100 58.929 59.018 0.018 0.000 1.779 19 C CB -1.942 25.887 27.740 0.147 0.000 1.779 19 C HN 0.823 nan 8.230 nan 0.000 0.546 20 G N 1.357 110.101 108.800 -0.093 0.000 2.634 20 G HA2 -0.326 3.635 3.960 0.000 0.000 0.309 20 G HA3 -0.326 3.635 3.960 0.000 0.000 0.309 20 G C 0.800 175.649 174.900 -0.084 0.000 1.265 20 G CA 0.705 45.725 45.100 -0.133 0.000 0.998 20 G HN 0.419 nan 8.290 nan 0.000 0.551 21 E N 1.405 121.573 120.200 -0.054 0.000 2.331 21 E HA -0.153 4.197 4.350 0.000 0.000 0.199 21 E C 2.649 179.247 176.600 -0.002 0.000 1.008 21 E CA 1.430 57.816 56.400 -0.024 0.000 0.843 21 E CB -0.146 29.544 29.700 -0.016 0.000 0.761 21 E HN 0.703 nan 8.360 nan 0.000 0.507 22 R N 0.277 120.783 120.500 0.010 0.000 2.127 22 R HA 0.163 4.503 4.340 0.000 0.000 0.217 22 R C 1.390 177.725 176.300 0.059 0.000 1.074 22 R CA 0.714 56.832 56.100 0.030 0.000 0.991 22 R CB -0.234 30.082 30.300 0.027 0.000 0.895 22 R HN 0.073 nan 8.270 nan 0.000 0.450 23 G N 1.359 110.220 108.800 0.102 0.000 2.660 23 G HA2 -0.112 3.848 3.960 0.000 0.000 0.247 23 G HA3 -0.112 3.848 3.960 0.000 0.000 0.247 23 G C -0.512 174.568 174.900 0.301 0.000 1.328 23 G CA -0.325 44.841 45.100 0.109 0.000 0.884 23 G HN 0.423 nan 8.290 nan 0.000 0.531 24 F N -2.907 117.129 119.950 0.144 0.000 2.799 24 F HA 0.722 5.249 4.527 0.000 0.000 0.316 24 F C -0.792 175.234 175.800 0.377 0.000 1.155 24 F CA -1.856 56.261 58.000 0.196 0.000 0.916 24 F CB 0.444 39.550 39.000 0.177 0.000 1.294 24 F HN 1.133 nan 8.300 nan 0.000 0.447 25 F N 0.511 120.631 119.950 0.282 0.000 2.522 25 F HA 0.750 5.278 4.527 0.000 0.000 0.324 25 F C -1.553 174.468 175.800 0.367 0.000 1.077 25 F CA -1.846 56.249 58.000 0.158 0.000 0.944 25 F CB 1.346 40.396 39.000 0.085 0.000 1.175 25 F HN 0.660 nan 8.300 nan 0.000 0.468 26 Y N 1.508 122.035 120.300 0.379 0.000 2.376 26 Y HA 0.578 5.129 4.550 0.001 0.000 0.326 26 Y C -1.018 174.954 175.900 0.121 0.000 0.970 26 Y CA -0.815 57.499 58.100 0.358 0.000 1.248 26 Y CB 1.394 40.086 38.460 0.387 0.000 1.117 26 Y HN 0.794 nan 8.280 nan 0.000 0.476 27 T N 8.247 122.503 114.554 -0.497 0.000 2.779 27 T HA 0.284 4.634 4.350 0.000 0.000 0.280 27 T C -2.230 172.055 174.700 -0.691 0.000 0.987 27 T CA -1.550 60.292 62.100 -0.430 0.000 0.966 27 T CB 1.602 70.324 68.868 -0.243 0.000 0.933 27 T HN 0.432 nan 8.240 nan 0.000 0.442 28 P HA 0.111 nan 4.420 nan 0.000 0.249 28 P C 0.216 177.478 177.300 -0.064 0.000 1.241 28 P CA 0.316 63.302 63.100 -0.191 0.000 0.781 28 P CB 0.230 31.974 31.700 0.074 0.000 1.088 29 K N -1.401 118.941 120.400 -0.097 0.000 1.726 29 K HA 0.786 5.107 4.320 0.000 0.000 0.278 29 K C -0.527 176.058 176.600 -0.025 0.000 0.842 29 K CA -0.458 55.810 56.287 -0.031 0.000 0.597 29 K CB -0.211 32.281 32.500 -0.014 0.000 2.677 29 K HN -0.078 nan 8.250 nan 0.000 0.945 30 A N 0.000 122.815 122.820 -0.008 0.000 2.254 30 A HA 0.000 4.320 4.320 0.000 0.000 0.244 30 A CA 0.000 52.042 52.037 0.009 0.000 0.836 30 A CB 0.000 19.016 19.000 0.027 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486