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 2mlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGAVLKVLT TGLPALISWI KRKRQQ 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 I N 1.024 121.591 120.570 -0.004 0.000 2.361 2 I HA -0.021 4.148 4.170 -0.002 0.000 0.251 2 I C 2.771 178.885 176.117 -0.005 0.000 1.133 2 I CA 2.068 63.366 61.300 -0.004 0.000 1.413 2 I CB -1.425 36.573 38.000 -0.003 0.000 1.073 2 I HN 0.670 nan 8.210 nan 0.000 0.424 3 G N 0.499 109.297 108.800 -0.005 0.000 2.402 3 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.216 3 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.216 3 G C 1.852 176.749 174.900 -0.006 0.000 1.162 3 G CA 0.831 45.928 45.100 -0.005 0.000 0.777 3 G HN 0.472 nan 8.290 nan 0.000 0.539 4 A N 0.280 123.096 122.820 -0.007 0.000 1.898 4 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 4 A C 2.590 180.169 177.584 -0.009 0.000 1.181 4 A CA 1.753 53.785 52.037 -0.008 0.000 0.620 4 A CB -0.621 18.374 19.000 -0.009 0.000 0.819 4 A HN 0.245 nan 8.150 nan 0.000 0.442 5 V N -0.035 119.874 119.914 -0.009 0.000 2.343 5 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 5 V C 2.501 178.590 176.094 -0.008 0.000 1.051 5 V CA 1.943 64.238 62.300 -0.009 0.000 1.036 5 V CB -0.940 30.878 31.823 -0.008 0.000 0.654 5 V HN 0.589 nan 8.190 nan 0.000 0.451 6 L N 0.309 121.529 121.223 -0.006 0.000 2.017 6 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 6 L C 2.391 179.258 176.870 -0.005 0.000 1.073 6 L CA 1.985 56.822 54.840 -0.005 0.000 0.745 6 L CB -0.742 41.315 42.059 -0.004 0.000 0.894 6 L HN 0.207 nan 8.230 nan 0.000 0.432 7 K N -0.727 119.669 120.400 -0.006 0.000 2.097 7 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 7 K C 2.028 178.623 176.600 -0.008 0.000 1.049 7 K CA 1.776 58.059 56.287 -0.007 0.000 0.933 7 K CB -0.493 32.003 32.500 -0.008 0.000 0.717 7 K HN 0.513 nan 8.250 nan 0.000 0.442 8 V N -0.442 119.465 119.914 -0.011 0.000 2.407 8 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 8 V C 1.945 178.033 176.094 -0.010 0.000 1.055 8 V CA 1.445 63.736 62.300 -0.014 0.000 1.049 8 V CB -0.832 30.980 31.823 -0.019 0.000 0.662 8 V HN 0.196 nan 8.190 nan 0.000 0.455 9 L N 1.627 122.845 121.223 -0.007 0.000 2.127 9 L HA -0.139 4.200 4.340 -0.002 0.000 0.211 9 L C 2.945 179.814 176.870 -0.001 0.000 1.089 9 L CA 2.248 57.086 54.840 -0.003 0.000 0.757 9 L CB -1.177 40.881 42.059 -0.002 0.000 0.899 9 L HN 0.684 nan 8.230 nan 0.000 0.434 10 T N -4.875 109.678 114.554 -0.002 0.000 3.054 10 T HA -0.038 4.311 4.350 -0.002 0.000 0.259 10 T C 1.536 176.236 174.700 -0.000 0.000 1.092 10 T CA 1.128 63.228 62.100 -0.000 0.000 1.121 10 T CB 0.004 68.872 68.868 -0.001 0.000 0.912 10 T HN 0.470 nan 8.240 nan 0.000 0.489 11 T N -3.187 111.365 114.554 -0.003 0.000 3.177 11 T HA 0.383 4.732 4.350 -0.002 0.000 0.262 11 T C 2.198 176.895 174.700 -0.005 0.000 0.959 11 T CA 0.587 62.685 62.100 -0.002 0.000 0.996 11 T CB -0.540 68.325 68.868 -0.004 0.000 1.185 11 T HN 0.302 nan 8.240 nan 0.000 0.486 12 G N 1.229 110.022 108.800 -0.012 0.000 2.453 12 G HA2 0.190 4.149 3.960 -0.002 0.000 0.215 12 G HA3 0.190 4.149 3.960 -0.002 0.000 0.215 12 G C 1.438 176.328 174.900 -0.016 0.000 1.147 12 G CA 0.196 45.284 45.100 -0.021 0.000 0.802 12 G HN 0.408 nan 8.290 nan 0.000 0.535 13 L N 0.880 122.098 121.223 -0.009 0.000 2.017 13 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 13 L C 0.075 176.954 176.870 0.015 0.000 1.073 13 L CA 1.326 56.166 54.840 0.000 0.000 0.745 13 L CB -0.702 41.358 42.059 0.002 0.000 0.894 13 L HN 0.150 nan 8.230 nan 0.000 0.432 14 P HA -0.195 nan 4.420 nan 0.000 0.215 14 P C 1.343 178.666 177.300 0.039 0.000 1.157 14 P CA 2.043 65.158 63.100 0.025 0.000 0.874 14 P CB -0.081 31.630 31.700 0.019 0.000 0.790 15 A N -0.636 122.205 122.820 0.034 0.000 1.898 15 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 15 A C 2.186 179.821 177.584 0.085 0.000 1.181 15 A CA 1.381 53.450 52.037 0.052 0.000 0.620 15 A CB -1.641 17.377 19.000 0.030 0.000 0.819 15 A HN 0.162 nan 8.150 nan 0.000 0.442 16 L N 0.170 121.423 121.223 0.050 0.000 2.042 16 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 16 L C 2.194 179.165 176.870 0.168 0.000 1.076 16 L CA 1.733 56.614 54.840 0.067 0.000 0.749 16 L CB -0.409 41.640 42.059 -0.017 0.000 0.893 16 L HN 0.449 nan 8.230 nan 0.000 0.432 17 I N -1.292 119.345 120.570 0.112 0.000 2.163 17 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 17 I C 2.683 178.871 176.117 0.119 0.000 1.085 17 I CA 1.661 63.024 61.300 0.105 0.000 1.347 17 I CB -0.576 37.461 38.000 0.062 0.000 1.044 17 I HN 0.395 nan 8.210 nan 0.000 0.408 18 S N 0.049 115.817 115.700 0.115 0.000 2.359 18 S HA -0.277 4.192 4.470 -0.002 0.000 0.224 18 S C 1.839 176.518 174.600 0.132 0.000 1.035 18 S CA 1.545 59.804 58.200 0.099 0.000 1.018 18 S CB -0.573 62.677 63.200 0.083 0.000 0.876 18 S HN 0.538 nan 8.310 nan 0.000 0.448 19 W N 1.707 123.007 121.300 -0.000 0.000 2.301 19 W HA -0.212 4.448 4.660 -0.000 0.000 0.325 19 W C 1.868 178.387 176.519 -0.000 0.000 1.250 19 W CA 2.182 59.527 57.345 -0.000 0.000 1.261 19 W CB -0.661 28.799 29.460 -0.000 0.000 1.157 19 W HN 0.329 nan 8.180 nan 0.000 0.473 20 I N 0.770 121.524 120.570 0.307 0.000 2.151 20 I HA -0.392 3.777 4.170 -0.002 0.000 0.243 20 I C 2.421 178.507 176.117 -0.051 0.000 1.080 20 I CA 1.969 63.349 61.300 0.134 0.000 1.339 20 I CB -0.714 37.404 38.000 0.197 0.000 1.039 20 I HN 0.019 nan 8.210 nan 0.000 0.409 21 K N 0.373 120.766 120.400 -0.011 0.000 2.063 21 K HA -0.171 4.147 4.320 -0.002 0.000 0.208 21 K C 2.281 178.821 176.600 -0.099 0.000 1.048 21 K CA 1.348 57.611 56.287 -0.039 0.000 0.928 21 K CB -0.193 32.302 32.500 -0.009 0.000 0.713 21 K HN 0.284 nan 8.250 nan 0.000 0.442 22 R N 0.821 121.232 120.500 -0.148 0.000 2.081 22 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 22 R C 2.223 178.364 176.300 -0.264 0.000 1.131 22 R CA 1.112 57.095 56.100 -0.195 0.000 0.960 22 R CB -0.081 30.090 30.300 -0.215 0.000 0.856 22 R HN 0.070 nan 8.270 nan 0.000 0.436 23 K N 0.416 120.569 120.400 -0.412 0.000 2.148 23 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 23 K C 2.084 178.547 176.600 -0.227 0.000 1.050 23 K CA 0.977 57.010 56.287 -0.423 0.000 0.942 23 K CB -0.043 32.035 32.500 -0.703 0.000 0.724 23 K HN 0.170 nan 8.250 nan 0.000 0.446 24 R N 0.718 121.117 120.500 -0.167 0.000 2.090 24 R HA -0.081 4.258 4.340 -0.002 0.000 0.228 24 R C 2.254 178.505 176.300 -0.081 0.000 1.110 24 R CA 1.194 57.237 56.100 -0.095 0.000 0.973 24 R CB 0.008 30.271 30.300 -0.061 0.000 0.869 24 R HN 0.260 nan 8.270 nan 0.000 0.440 25 Q N -0.040 119.708 119.800 -0.087 0.000 2.311 25 Q HA -0.054 4.285 4.340 -0.002 0.000 0.203 25 Q C 0.471 176.430 176.000 -0.069 0.000 0.954 25 Q CA 0.624 56.387 55.803 -0.067 0.000 0.885 25 Q CB 0.238 28.940 28.738 -0.060 0.000 0.963 25 Q HN 0.371 nan 8.270 nan 0.000 0.471 26 Q N 0.000 119.745 119.800 -0.092 0.000 2.315 26 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 26 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 26 Q CB 0.000 28.674 28.738 -0.108 0.000 1.108 26 Q HN 0.000 nan 8.270 nan 0.000 0.481