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 3lbw_1_D DATA FIRST_RESID 25 DATA SEQUENCE PLVVAASIIA ILHLILWILD RL 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.302 177.300 0.003 0.000 1.155 25 P CA 0.000 63.101 63.100 0.002 0.000 0.800 25 P CB 0.000 31.701 31.700 0.002 0.000 0.726 26 L N 0.721 121.945 121.223 0.002 0.000 2.017 26 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 26 L C 1.828 178.700 176.870 0.003 0.000 1.073 26 L CA 1.901 56.743 54.840 0.002 0.000 0.745 26 L CB -0.802 41.258 42.059 0.002 0.000 0.894 26 L HN -0.073 nan 8.230 nan 0.000 0.432 27 V N -1.207 118.709 119.914 0.003 0.000 2.358 27 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 27 V C 2.515 178.612 176.094 0.005 0.000 1.047 27 V CA 1.458 63.760 62.300 0.003 0.000 1.035 27 V CB -0.473 31.352 31.823 0.002 0.000 0.658 27 V HN 0.354 nan 8.190 nan 0.000 0.452 28 V N 0.581 120.498 119.914 0.005 0.000 2.255 28 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 28 V C 2.758 178.857 176.094 0.008 0.000 1.051 28 V CA 2.241 64.544 62.300 0.006 0.000 1.018 28 V CB -1.222 30.604 31.823 0.005 0.000 0.641 28 V HN 0.557 nan 8.190 nan 0.000 0.445 29 A N -0.097 122.727 122.820 0.007 0.000 1.902 29 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 29 A C 2.410 180.000 177.584 0.011 0.000 1.181 29 A CA 2.177 54.219 52.037 0.008 0.000 0.623 29 A CB -0.821 18.182 19.000 0.005 0.000 0.818 29 A HN 0.594 nan 8.150 nan 0.000 0.443 30 A N -0.656 122.170 122.820 0.010 0.000 1.933 30 A HA -0.040 4.279 4.320 -0.000 0.000 0.218 30 A C 2.432 180.026 177.584 0.018 0.000 1.175 30 A CA 2.002 54.047 52.037 0.014 0.000 0.628 30 A CB -0.764 18.242 19.000 0.010 0.000 0.814 30 A HN 0.452 nan 8.150 nan 0.000 0.444 31 S N -0.076 115.633 115.700 0.014 0.000 2.355 31 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 31 S C 1.809 176.421 174.600 0.020 0.000 1.031 31 S CA 1.438 59.646 58.200 0.015 0.000 0.993 31 S CB -0.490 62.716 63.200 0.010 0.000 0.859 31 S HN 0.550 nan 8.310 nan 0.000 0.453 32 I N 1.184 121.765 120.570 0.019 0.000 2.163 32 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 32 I C 2.063 178.199 176.117 0.032 0.000 1.085 32 I CA 1.304 62.617 61.300 0.022 0.000 1.347 32 I CB -0.372 37.639 38.000 0.017 0.000 1.044 32 I HN 0.234 nan 8.210 nan 0.000 0.408 33 I N 0.530 121.120 120.570 0.032 0.000 2.315 33 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 33 I C 2.744 178.909 176.117 0.081 0.000 1.117 33 I CA 1.214 62.540 61.300 0.043 0.000 1.404 33 I CB -0.357 37.658 38.000 0.026 0.000 1.071 33 I HN 0.178 nan 8.210 nan 0.000 0.419 34 A N 0.918 123.779 122.820 0.068 0.000 1.902 34 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 34 A C 2.273 179.898 177.584 0.069 0.000 1.181 34 A CA 1.579 53.659 52.037 0.071 0.000 0.623 34 A CB -0.794 18.224 19.000 0.030 0.000 0.818 34 A HN 0.393 nan 8.150 nan 0.000 0.443 35 I N -0.995 119.608 120.570 0.055 0.000 2.202 35 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 35 I C 2.422 178.586 176.117 0.078 0.000 1.091 35 I CA 1.152 62.484 61.300 0.053 0.000 1.368 35 I CB -0.318 37.704 38.000 0.037 0.000 1.058 35 I HN 0.389 nan 8.210 nan 0.000 0.410 36 L N 0.548 121.820 121.223 0.082 0.000 2.042 36 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 36 L C 2.585 179.549 176.870 0.156 0.000 1.076 36 L CA 2.047 56.942 54.840 0.092 0.000 0.749 36 L CB -0.961 41.135 42.059 0.063 0.000 0.893 36 L HN 0.276 nan 8.230 nan 0.000 0.432 37 H N -1.636 117.461 119.070 0.045 0.000 2.319 37 H HA -0.214 4.341 4.556 -0.001 0.000 0.299 37 H C 2.176 177.570 175.328 0.110 0.000 1.092 37 H CA 1.591 57.675 56.048 0.061 0.000 1.302 37 H CB 0.123 29.899 29.762 0.024 0.000 1.373 37 H HN 0.373 nan 8.280 nan 0.000 0.497 38 L N 0.987 122.306 121.223 0.159 0.000 2.017 38 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 38 L C 2.210 179.208 176.870 0.215 0.000 1.073 38 L CA 1.384 56.307 54.840 0.137 0.000 0.745 38 L CB -0.623 41.473 42.059 0.061 0.000 0.894 38 L HN 0.387 nan 8.230 nan 0.000 0.432 39 I N -1.009 119.653 120.570 0.153 0.000 2.163 39 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 39 I C 2.427 178.620 176.117 0.128 0.000 1.085 39 I CA 1.609 62.980 61.300 0.118 0.000 1.347 39 I CB -0.416 37.633 38.000 0.081 0.000 1.044 39 I HN 0.268 nan 8.210 nan 0.000 0.408 40 L N -0.871 120.449 121.223 0.161 0.000 2.046 40 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 40 L C 2.494 179.475 176.870 0.184 0.000 1.077 40 L CA 1.636 56.566 54.840 0.150 0.000 0.747 40 L CB -0.649 41.503 42.059 0.156 0.000 0.896 40 L HN 0.442 nan 8.230 nan 0.000 0.432 41 W N 1.023 122.381 121.300 0.096 0.000 2.381 41 W HA -0.166 4.494 4.660 0.001 0.000 0.301 41 W C 2.289 178.826 176.519 0.030 0.000 1.205 41 W CA 1.377 58.764 57.345 0.070 0.000 1.285 41 W CB -0.135 29.354 29.460 0.048 0.000 1.133 41 W HN -0.040 nan 8.180 nan 0.000 0.521 42 I N 0.439 121.028 120.570 0.032 0.000 2.163 42 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 42 I C 2.433 178.424 176.117 -0.210 0.000 1.085 42 I CA 1.563 62.755 61.300 -0.179 0.000 1.347 42 I CB -0.837 37.176 38.000 0.022 0.000 1.044 42 I HN 0.015 nan 8.210 nan 0.000 0.408 43 L N 0.200 121.367 121.223 -0.093 0.000 2.083 43 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 43 L C 2.233 179.033 176.870 -0.117 0.000 1.083 43 L CA 1.567 56.359 54.840 -0.080 0.000 0.752 43 L CB -0.643 41.401 42.059 -0.025 0.000 0.899 43 L HN 0.297 nan 8.230 nan 0.000 0.433 44 D N -0.262 120.055 120.400 -0.138 0.000 2.117 44 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 44 D C 2.331 178.496 176.300 -0.225 0.000 0.987 44 D CA 1.148 55.061 54.000 -0.146 0.000 0.829 44 D CB 0.208 40.945 40.800 -0.106 0.000 0.961 44 D HN -0.020 nan 8.370 nan 0.000 0.460 45 R N 0.028 120.285 120.500 -0.405 0.000 2.066 45 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 45 R C 1.177 177.329 176.300 -0.247 0.000 1.131 45 R CA 0.275 56.131 56.100 -0.407 0.000 0.955 45 R CB -1.067 28.807 30.300 -0.710 0.000 0.851 45 R HN 0.315 nan 8.270 nan 0.000 0.432 46 L N 0.000 121.091 121.223 -0.220 0.000 2.949 46 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 46 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 46 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502