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 3iol_1_B DATA FIRST_RESID 10 DATA SEQUENCE GTFTSDVSSY LEGQAAKEFI AWLVKG 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.995 3.960 0.059 0.000 0.244 10 G C 0.000 174.808 174.900 -0.154 0.000 0.946 10 G CA 0.000 45.025 45.100 -0.124 0.000 0.502 11 T N 0.809 115.208 114.554 -0.258 0.000 2.795 11 T HA 0.671 5.056 4.350 0.059 0.000 0.282 11 T C -0.890 173.620 174.700 -0.317 0.000 0.980 11 T CA 0.078 62.088 62.100 -0.150 0.000 1.012 11 T CB 0.807 69.618 68.868 -0.095 0.000 0.936 11 T HN 0.296 nan 8.240 nan 0.000 0.457 12 F N 0.258 120.205 119.950 -0.005 0.000 2.541 12 F HA 0.380 4.941 4.527 0.056 0.000 0.331 12 F C 2.105 177.908 175.800 0.004 0.000 1.057 12 F CA -0.994 57.006 58.000 -0.000 0.000 0.975 12 F CB 1.172 40.174 39.000 0.003 0.000 1.246 12 F HN 0.485 nan 8.300 nan 0.000 0.484 13 T N -0.065 114.616 114.554 0.212 0.000 2.699 13 T HA -0.212 4.174 4.350 0.059 0.000 0.268 13 T C 2.109 176.876 174.700 0.111 0.000 1.036 13 T CA 2.372 64.546 62.100 0.122 0.000 1.147 13 T CB -0.376 68.556 68.868 0.108 0.000 0.862 13 T HN 0.676 nan 8.240 nan 0.000 0.446 14 S N 0.944 116.717 115.700 0.123 0.000 2.399 14 S HA -0.132 4.373 4.470 0.059 0.000 0.231 14 S C 1.715 176.372 174.600 0.094 0.000 1.022 14 S CA 1.284 59.534 58.200 0.082 0.000 0.983 14 S CB -0.418 62.808 63.200 0.043 0.000 0.803 14 S HN 0.526 nan 8.310 nan 0.000 0.480 15 D N 1.520 121.996 120.400 0.126 0.000 2.117 15 D HA -0.023 4.652 4.640 0.059 0.000 0.198 15 D C 2.136 178.511 176.300 0.126 0.000 0.982 15 D CA 1.092 55.164 54.000 0.121 0.000 0.828 15 D CB -0.361 40.515 40.800 0.126 0.000 0.967 15 D HN 0.359 nan 8.370 nan 0.000 0.464 16 V N 1.551 121.529 119.914 0.107 0.000 2.453 16 V HA -0.197 3.959 4.120 0.059 0.000 0.247 16 V C 2.696 178.880 176.094 0.149 0.000 1.048 16 V CA 1.829 64.200 62.300 0.117 0.000 1.049 16 V CB -0.474 31.390 31.823 0.068 0.000 0.672 16 V HN 0.246 nan 8.190 nan 0.000 0.457 17 S N -0.708 115.054 115.700 0.104 0.000 2.368 17 S HA -0.189 4.316 4.470 0.059 0.000 0.224 17 S C 2.124 176.768 174.600 0.074 0.000 1.029 17 S CA 1.645 59.891 58.200 0.078 0.000 0.988 17 S CB -0.572 62.660 63.200 0.054 0.000 0.838 17 S HN 0.435 nan 8.310 nan 0.000 0.462 18 S N 0.817 116.567 115.700 0.084 0.000 2.359 18 S HA -0.095 4.411 4.470 0.059 0.000 0.224 18 S C 1.542 176.195 174.600 0.089 0.000 1.035 18 S CA 1.463 59.707 58.200 0.075 0.000 1.018 18 S CB -0.727 62.523 63.200 0.082 0.000 0.876 18 S HN 0.665 nan 8.310 nan 0.000 0.448 19 Y N 1.997 122.311 120.300 0.023 0.000 2.114 19 Y HA -0.159 4.407 4.550 0.028 0.000 0.282 19 Y C 1.954 177.866 175.900 0.019 0.000 1.165 19 Y CA 1.454 59.567 58.100 0.022 0.000 1.148 19 Y CB -0.504 37.969 38.460 0.023 0.000 0.972 19 Y HN 0.172 nan 8.280 nan 0.000 0.504 20 L N -0.178 121.072 121.223 0.045 0.000 2.046 20 L HA -0.231 4.144 4.340 0.059 0.000 0.208 20 L C 2.410 179.222 176.870 -0.096 0.000 1.077 20 L CA 1.832 56.648 54.840 -0.041 0.000 0.747 20 L CB -0.479 41.605 42.059 0.043 0.000 0.896 20 L HN 0.317 nan 8.230 nan 0.000 0.432 21 E N -0.350 119.816 120.200 -0.057 0.000 2.047 21 E HA -0.167 4.219 4.350 0.059 0.000 0.191 21 E C 2.182 178.733 176.600 -0.081 0.000 0.987 21 E CA 1.015 57.381 56.400 -0.056 0.000 0.799 21 E CB -0.362 29.322 29.700 -0.027 0.000 0.752 21 E HN 0.552 nan 8.360 nan 0.000 0.449 22 G N 1.407 110.147 108.800 -0.099 0.000 2.469 22 G HA2 -0.305 3.691 3.960 0.059 0.000 0.219 22 G HA3 -0.305 3.691 3.960 0.059 0.000 0.219 22 G C 1.550 176.356 174.900 -0.156 0.000 1.150 22 G CA 0.629 45.664 45.100 -0.108 0.000 0.763 22 G HN 0.104 nan 8.290 nan 0.000 0.561 23 Q N 0.435 120.070 119.800 -0.275 0.000 2.124 23 Q HA -0.018 4.357 4.340 0.059 0.000 0.202 23 Q C 3.024 178.958 176.000 -0.110 0.000 0.977 23 Q CA 1.302 56.952 55.803 -0.256 0.000 0.850 23 Q CB -0.756 27.759 28.738 -0.373 0.000 0.901 23 Q HN 0.457 nan 8.270 nan 0.000 0.429 24 A N 1.297 124.064 122.820 -0.088 0.000 1.873 24 A HA -0.215 4.140 4.320 0.059 0.000 0.218 24 A C 2.350 179.935 177.584 0.001 0.000 1.193 24 A CA 2.450 54.458 52.037 -0.048 0.000 0.629 24 A CB -0.878 18.083 19.000 -0.064 0.000 0.826 24 A HN 0.395 nan 8.150 nan 0.000 0.447 25 A N -0.497 122.326 122.820 0.004 0.000 1.902 25 A HA -0.165 4.190 4.320 0.059 0.000 0.217 25 A C 2.113 179.783 177.584 0.143 0.000 1.181 25 A CA 1.815 53.903 52.037 0.085 0.000 0.623 25 A CB -0.441 18.590 19.000 0.052 0.000 0.818 25 A HN 0.577 nan 8.150 nan 0.000 0.443 26 K N -0.406 120.027 120.400 0.056 0.000 2.097 26 K HA -0.105 4.250 4.320 0.059 0.000 0.205 26 K C 1.769 178.411 176.600 0.070 0.000 1.050 26 K CA 1.207 57.522 56.287 0.047 0.000 0.938 26 K CB -0.113 32.383 32.500 -0.006 0.000 0.718 26 K HN 0.431 nan 8.250 nan 0.000 0.442 27 E N 0.404 120.648 120.200 0.074 0.000 2.150 27 E HA -0.163 4.223 4.350 0.059 0.000 0.193 27 E C 1.783 178.495 176.600 0.187 0.000 0.985 27 E CA 0.774 57.232 56.400 0.097 0.000 0.814 27 E CB -0.170 29.566 29.700 0.059 0.000 0.752 27 E HN 0.258 nan 8.360 nan 0.000 0.466 28 F N 1.953 121.933 119.950 0.050 0.000 2.084 28 F HA -0.178 4.377 4.527 0.047 0.000 0.296 28 F C 2.031 177.959 175.800 0.214 0.000 1.111 28 F CA 0.904 58.973 58.000 0.115 0.000 1.224 28 F CB -0.229 38.794 39.000 0.038 0.000 0.991 28 F HN -0.138 nan 8.300 nan 0.000 0.471 29 I N 1.358 121.918 120.570 -0.017 0.000 2.194 29 I HA -0.321 3.885 4.170 0.059 0.000 0.246 29 I C 2.738 178.811 176.117 -0.074 0.000 1.093 29 I CA 1.597 62.821 61.300 -0.126 0.000 1.355 29 I CB -2.285 35.706 38.000 -0.013 0.000 1.046 29 I HN 0.298 nan 8.210 nan 0.000 0.413 30 A N -0.665 122.168 122.820 0.021 0.000 1.969 30 A HA -0.242 4.113 4.320 0.059 0.000 0.218 30 A C 2.231 179.852 177.584 0.062 0.000 1.169 30 A CA 1.220 53.276 52.037 0.032 0.000 0.635 30 A CB -1.124 17.909 19.000 0.055 0.000 0.810 30 A HN 0.622 nan 8.150 nan 0.000 0.445 31 W N 0.611 121.851 121.300 -0.100 0.000 2.388 31 W HA -0.082 4.606 4.660 0.046 0.000 0.294 31 W C 1.567 177.998 176.519 -0.146 0.000 1.212 31 W CA 1.505 58.798 57.345 -0.086 0.000 1.271 31 W CB -0.183 29.263 29.460 -0.022 0.000 1.126 31 W HN 0.219 nan 8.180 nan 0.000 0.535 32 L N -0.091 120.989 121.223 -0.238 0.000 2.017 32 L HA -0.252 4.123 4.340 0.059 0.000 0.208 32 L C 2.268 178.955 176.870 -0.305 0.000 1.073 32 L CA 1.440 56.031 54.840 -0.415 0.000 0.745 32 L CB -1.298 40.526 42.059 -0.393 0.000 0.894 32 L HN -0.090 nan 8.230 nan 0.000 0.432 33 V N -0.748 119.050 119.914 -0.194 0.000 2.283 33 V HA -0.191 3.965 4.120 0.059 0.000 0.243 33 V C 1.269 177.280 176.094 -0.138 0.000 1.039 33 V CA 1.416 63.633 62.300 -0.139 0.000 1.016 33 V CB -0.275 31.496 31.823 -0.086 0.000 0.650 33 V HN 0.274 nan 8.190 nan 0.000 0.449 34 K N 0.387 120.713 120.400 -0.125 0.000 2.319 34 K HA 0.488 4.843 4.320 0.059 0.000 0.237 34 K C 0.201 176.715 176.600 -0.143 0.000 1.113 34 K CA 0.559 56.788 56.287 -0.095 0.000 1.072 34 K CB 0.268 32.743 32.500 -0.041 0.000 1.734 34 K HN 0.503 nan 8.250 nan 0.000 0.429 35 G N 0.000 108.693 108.800 -0.178 0.000 5.446 35 G HA2 0.000 3.995 3.960 0.059 0.000 0.244 35 G HA3 0.000 3.995 3.960 0.059 0.000 0.244 35 G CA 0.000 44.949 45.100 -0.252 0.000 0.502 35 G HN 0.000 nan 8.290 nan 0.000 0.925