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_B 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 0.000 177.301 177.300 0.002 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 0.773 121.998 121.223 0.002 0.000 2.017 26 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 26 L C 1.855 178.727 176.870 0.003 0.000 1.073 26 L CA 1.896 56.737 54.840 0.002 0.000 0.745 26 L CB -0.756 41.303 42.059 0.001 0.000 0.894 26 L HN -0.071 nan 8.230 nan 0.000 0.432 27 V N -1.436 118.479 119.914 0.003 0.000 2.453 27 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 27 V C 2.485 178.582 176.094 0.005 0.000 1.048 27 V CA 1.384 63.686 62.300 0.003 0.000 1.049 27 V CB -0.422 31.402 31.823 0.002 0.000 0.672 27 V HN 0.331 nan 8.190 nan 0.000 0.457 28 V N 0.599 120.516 119.914 0.004 0.000 2.261 28 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 28 V C 2.775 178.873 176.094 0.007 0.000 1.047 28 V CA 2.181 64.484 62.300 0.006 0.000 1.015 28 V CB -1.210 30.616 31.823 0.005 0.000 0.642 28 V HN 0.551 nan 8.190 nan 0.000 0.446 29 A N 0.019 122.843 122.820 0.006 0.000 1.883 29 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 29 A C 2.424 180.014 177.584 0.010 0.000 1.186 29 A CA 2.367 54.408 52.037 0.007 0.000 0.624 29 A CB -0.901 18.102 19.000 0.005 0.000 0.822 29 A HN 0.602 nan 8.150 nan 0.000 0.444 30 A N -0.782 122.043 122.820 0.010 0.000 1.933 30 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 30 A C 2.442 180.037 177.584 0.018 0.000 1.175 30 A CA 2.044 54.089 52.037 0.014 0.000 0.628 30 A CB -0.844 18.163 19.000 0.010 0.000 0.814 30 A HN 0.454 nan 8.150 nan 0.000 0.444 31 S N -0.150 115.558 115.700 0.014 0.000 2.356 31 S HA -0.134 4.335 4.470 -0.000 0.000 0.223 31 S C 1.810 176.422 174.600 0.020 0.000 1.032 31 S CA 1.565 59.773 58.200 0.014 0.000 1.005 31 S CB -0.492 62.714 63.200 0.010 0.000 0.867 31 S HN 0.551 nan 8.310 nan 0.000 0.449 32 I N 1.062 121.643 120.570 0.019 0.000 2.226 32 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 32 I C 2.030 178.166 176.117 0.032 0.000 1.100 32 I CA 1.212 62.526 61.300 0.022 0.000 1.374 32 I CB -0.349 37.661 38.000 0.017 0.000 1.057 32 I HN 0.236 nan 8.210 nan 0.000 0.413 33 I N 0.578 121.166 120.570 0.031 0.000 2.315 33 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 33 I C 2.755 178.919 176.117 0.079 0.000 1.117 33 I CA 1.215 62.540 61.300 0.041 0.000 1.404 33 I CB -0.389 37.625 38.000 0.024 0.000 1.071 33 I HN 0.182 nan 8.210 nan 0.000 0.419 34 A N 1.020 123.882 122.820 0.070 0.000 1.908 34 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 34 A C 2.266 179.894 177.584 0.074 0.000 1.181 34 A CA 1.596 53.679 52.037 0.077 0.000 0.627 34 A CB -0.818 18.201 19.000 0.033 0.000 0.818 34 A HN 0.387 nan 8.150 nan 0.000 0.445 35 I N -0.944 119.660 120.570 0.056 0.000 2.179 35 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 35 I C 2.425 178.589 176.117 0.079 0.000 1.088 35 I CA 1.238 62.570 61.300 0.053 0.000 1.357 35 I CB -0.334 37.689 38.000 0.038 0.000 1.051 35 I HN 0.395 nan 8.210 nan 0.000 0.409 36 L N 0.469 121.742 121.223 0.083 0.000 2.012 36 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 36 L C 2.604 179.568 176.870 0.156 0.000 1.073 36 L CA 2.062 56.956 54.840 0.092 0.000 0.748 36 L CB -0.895 41.201 42.059 0.063 0.000 0.891 36 L HN 0.278 nan 8.230 nan 0.000 0.431 37 H N -1.564 117.533 119.070 0.046 0.000 2.319 37 H HA -0.224 4.331 4.556 -0.001 0.000 0.299 37 H C 2.201 177.596 175.328 0.111 0.000 1.092 37 H CA 1.633 57.718 56.048 0.062 0.000 1.302 37 H CB 0.081 29.857 29.762 0.023 0.000 1.373 37 H HN 0.385 nan 8.280 nan 0.000 0.497 38 L N 0.942 122.259 121.223 0.158 0.000 2.012 38 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 38 L C 2.212 179.212 176.870 0.217 0.000 1.073 38 L CA 1.524 56.441 54.840 0.130 0.000 0.748 38 L CB -0.608 41.486 42.059 0.059 0.000 0.891 38 L HN 0.375 nan 8.230 nan 0.000 0.431 39 I N -0.897 119.767 120.570 0.156 0.000 2.163 39 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 39 I C 2.413 178.609 176.117 0.131 0.000 1.085 39 I CA 1.616 62.989 61.300 0.121 0.000 1.347 39 I CB -0.408 37.642 38.000 0.083 0.000 1.044 39 I HN 0.277 nan 8.210 nan 0.000 0.408 40 L N -0.968 120.354 121.223 0.165 0.000 2.083 40 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 40 L C 2.472 179.455 176.870 0.189 0.000 1.083 40 L CA 1.498 56.429 54.840 0.151 0.000 0.752 40 L CB -0.664 41.486 42.059 0.152 0.000 0.899 40 L HN 0.457 nan 8.230 nan 0.000 0.433 41 W N 1.148 122.507 121.300 0.098 0.000 2.381 41 W HA -0.148 4.512 4.660 0.000 0.000 0.301 41 W C 2.258 178.796 176.519 0.031 0.000 1.205 41 W CA 1.262 58.651 57.345 0.073 0.000 1.285 41 W CB -0.132 29.359 29.460 0.051 0.000 1.133 41 W HN -0.048 nan 8.180 nan 0.000 0.521 42 I N 0.543 121.126 120.570 0.020 0.000 2.163 42 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 42 I C 2.422 178.415 176.117 -0.207 0.000 1.085 42 I CA 1.650 62.840 61.300 -0.184 0.000 1.347 42 I CB -0.819 37.186 38.000 0.009 0.000 1.044 42 I HN 0.007 nan 8.210 nan 0.000 0.408 43 L N 0.162 121.330 121.223 -0.092 0.000 2.083 43 L HA -0.253 4.086 4.340 -0.000 0.000 0.209 43 L C 2.235 179.036 176.870 -0.115 0.000 1.083 43 L CA 1.665 56.458 54.840 -0.078 0.000 0.752 43 L CB -0.697 41.348 42.059 -0.024 0.000 0.899 43 L HN 0.301 nan 8.230 nan 0.000 0.433 44 D N -0.207 120.111 120.400 -0.136 0.000 2.123 44 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 44 D C 2.283 178.442 176.300 -0.236 0.000 0.992 44 D CA 1.152 55.061 54.000 -0.151 0.000 0.833 44 D CB 0.198 40.929 40.800 -0.115 0.000 0.954 44 D HN -0.021 nan 8.370 nan 0.000 0.455 45 R N 0.029 120.278 120.500 -0.417 0.000 2.115 45 R HA 0.119 4.458 4.340 -0.000 0.000 0.226 45 R C 1.012 177.162 176.300 -0.250 0.000 1.100 45 R CA 0.193 56.039 56.100 -0.423 0.000 0.980 45 R CB -1.070 28.794 30.300 -0.727 0.000 0.875 45 R HN 0.330 nan 8.270 nan 0.000 0.445 46 L N 0.000 121.098 121.223 -0.209 0.000 2.949 46 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 46 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 46 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502