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_A 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 0.711 121.935 121.223 0.002 0.000 2.046 26 L HA -0.070 4.271 4.340 0.001 0.000 0.208 26 L C 1.825 178.697 176.870 0.003 0.000 1.077 26 L CA 1.828 56.670 54.840 0.002 0.000 0.747 26 L CB -0.708 41.352 42.059 0.001 0.000 0.896 26 L HN -0.068 nan 8.230 nan 0.000 0.432 27 V N -1.381 118.535 119.914 0.003 0.000 2.427 27 V HA -0.220 3.901 4.120 0.001 0.000 0.248 27 V C 2.488 178.584 176.094 0.004 0.000 1.051 27 V CA 1.436 63.737 62.300 0.003 0.000 1.048 27 V CB -0.380 31.444 31.823 0.002 0.000 0.666 27 V HN 0.338 nan 8.190 nan 0.000 0.456 28 V N 0.471 120.388 119.914 0.004 0.000 2.295 28 V HA -0.266 3.855 4.120 0.001 0.000 0.246 28 V C 2.752 178.850 176.094 0.007 0.000 1.049 28 V CA 2.095 64.398 62.300 0.005 0.000 1.024 28 V CB -1.169 30.657 31.823 0.004 0.000 0.648 28 V HN 0.552 nan 8.190 nan 0.000 0.447 29 A N 0.088 122.912 122.820 0.006 0.000 1.883 29 A HA -0.186 4.134 4.320 0.001 0.000 0.217 29 A C 2.424 180.014 177.584 0.010 0.000 1.186 29 A CA 2.393 54.434 52.037 0.007 0.000 0.624 29 A CB -0.918 18.085 19.000 0.005 0.000 0.822 29 A HN 0.599 nan 8.150 nan 0.000 0.444 30 A N -0.815 122.011 122.820 0.010 0.000 1.933 30 A HA -0.043 4.277 4.320 0.001 0.000 0.218 30 A C 2.432 180.026 177.584 0.017 0.000 1.175 30 A CA 2.022 54.067 52.037 0.014 0.000 0.628 30 A CB -0.792 18.215 19.000 0.010 0.000 0.814 30 A HN 0.458 nan 8.150 nan 0.000 0.444 31 S N -0.134 115.574 115.700 0.013 0.000 2.356 31 S HA -0.113 4.358 4.470 0.001 0.000 0.223 31 S C 1.804 176.415 174.600 0.019 0.000 1.032 31 S CA 1.474 59.682 58.200 0.013 0.000 1.005 31 S CB -0.478 62.728 63.200 0.009 0.000 0.867 31 S HN 0.556 nan 8.310 nan 0.000 0.449 32 I N 1.164 121.745 120.570 0.018 0.000 2.179 32 I HA -0.193 3.977 4.170 0.001 0.000 0.242 32 I C 2.065 178.200 176.117 0.031 0.000 1.088 32 I CA 1.248 62.560 61.300 0.021 0.000 1.357 32 I CB -0.356 37.654 38.000 0.016 0.000 1.051 32 I HN 0.237 nan 8.210 nan 0.000 0.409 33 I N 0.599 121.187 120.570 0.031 0.000 2.286 33 I HA -0.287 3.884 4.170 0.001 0.000 0.248 33 I C 2.751 178.917 176.117 0.080 0.000 1.115 33 I CA 1.271 62.597 61.300 0.043 0.000 1.392 33 I CB -0.366 37.650 38.000 0.027 0.000 1.065 33 I HN 0.193 nan 8.210 nan 0.000 0.418 34 A N 0.897 123.758 122.820 0.067 0.000 1.933 34 A HA -0.181 4.140 4.320 0.001 0.000 0.218 34 A C 2.251 179.874 177.584 0.064 0.000 1.175 34 A CA 1.541 53.618 52.037 0.067 0.000 0.628 34 A CB -0.762 18.253 19.000 0.025 0.000 0.814 34 A HN 0.403 nan 8.150 nan 0.000 0.444 35 I N -1.003 119.598 120.570 0.053 0.000 2.202 35 I HA -0.191 3.980 4.170 0.001 0.000 0.242 35 I C 2.410 178.573 176.117 0.076 0.000 1.091 35 I CA 1.088 62.418 61.300 0.051 0.000 1.368 35 I CB -0.311 37.710 38.000 0.036 0.000 1.058 35 I HN 0.389 nan 8.210 nan 0.000 0.410 36 L N 0.537 121.809 121.223 0.081 0.000 2.012 36 L HA -0.288 4.053 4.340 0.001 0.000 0.210 36 L C 2.593 179.554 176.870 0.152 0.000 1.073 36 L CA 2.047 56.940 54.840 0.089 0.000 0.748 36 L CB -0.930 41.165 42.059 0.060 0.000 0.891 36 L HN 0.266 nan 8.230 nan 0.000 0.431 37 H N -1.585 117.511 119.070 0.044 0.000 2.319 37 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 37 H C 2.175 177.566 175.328 0.105 0.000 1.092 37 H CA 1.612 57.696 56.048 0.060 0.000 1.302 37 H CB 0.109 29.884 29.762 0.022 0.000 1.373 37 H HN 0.379 nan 8.280 nan 0.000 0.497 38 L N 0.921 122.242 121.223 0.163 0.000 2.046 38 L HA -0.143 4.198 4.340 0.001 0.000 0.208 38 L C 2.182 179.180 176.870 0.213 0.000 1.077 38 L CA 1.393 56.312 54.840 0.132 0.000 0.747 38 L CB -0.574 41.518 42.059 0.056 0.000 0.896 38 L HN 0.382 nan 8.230 nan 0.000 0.432 39 I N -1.050 119.614 120.570 0.156 0.000 2.163 39 I HA -0.353 3.818 4.170 0.001 0.000 0.243 39 I C 2.416 178.614 176.117 0.135 0.000 1.085 39 I CA 1.527 62.901 61.300 0.123 0.000 1.347 39 I CB -0.390 37.660 38.000 0.084 0.000 1.044 39 I HN 0.265 nan 8.210 nan 0.000 0.408 40 L N -0.838 120.484 121.223 0.166 0.000 2.046 40 L HA -0.245 4.096 4.340 0.001 0.000 0.208 40 L C 2.495 179.478 176.870 0.189 0.000 1.077 40 L CA 1.641 56.572 54.840 0.152 0.000 0.747 40 L CB -0.652 41.499 42.059 0.153 0.000 0.896 40 L HN 0.437 nan 8.230 nan 0.000 0.432 41 W N 0.971 122.331 121.300 0.100 0.000 2.381 41 W HA -0.170 4.491 4.660 0.001 0.000 0.301 41 W C 2.302 178.841 176.519 0.033 0.000 1.205 41 W CA 1.386 58.776 57.345 0.074 0.000 1.285 41 W CB -0.108 29.384 29.460 0.054 0.000 1.133 41 W HN -0.038 nan 8.180 nan 0.000 0.521 42 I N 0.341 120.970 120.570 0.098 0.000 2.163 42 I HA -0.364 3.807 4.170 0.001 0.000 0.243 42 I C 2.387 178.403 176.117 -0.168 0.000 1.085 42 I CA 1.488 62.727 61.300 -0.101 0.000 1.347 42 I CB -0.783 37.258 38.000 0.068 0.000 1.044 42 I HN 0.003 nan 8.210 nan 0.000 0.408 43 L N 0.196 121.376 121.223 -0.071 0.000 2.083 43 L HA -0.250 4.090 4.340 0.001 0.000 0.209 43 L C 2.197 179.000 176.870 -0.111 0.000 1.083 43 L CA 1.536 56.335 54.840 -0.069 0.000 0.752 43 L CB -0.624 41.423 42.059 -0.019 0.000 0.899 43 L HN 0.288 nan 8.230 nan 0.000 0.433 44 D N -0.258 120.058 120.400 -0.140 0.000 2.117 44 D HA -0.176 4.464 4.640 0.001 0.000 0.197 44 D C 2.363 178.515 176.300 -0.247 0.000 0.987 44 D CA 1.087 54.990 54.000 -0.162 0.000 0.829 44 D CB 0.200 40.920 40.800 -0.134 0.000 0.961 44 D HN -0.006 nan 8.370 nan 0.000 0.460 45 R N -0.113 120.129 120.500 -0.430 0.000 2.075 45 R HA 0.054 4.395 4.340 0.001 0.000 0.232 45 R C 1.090 177.233 176.300 -0.261 0.000 1.126 45 R CA 0.291 56.122 56.100 -0.450 0.000 0.963 45 R CB -0.768 29.061 30.300 -0.785 0.000 0.858 45 R HN 0.313 nan 8.270 nan 0.000 0.435 46 L N 0.000 121.094 121.223 -0.215 0.000 2.949 46 L HA 0.000 4.341 4.340 0.001 0.000 0.249 46 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 46 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502