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_C 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 0.001 0.000 0.726 26 L N 0.727 121.951 121.223 0.001 0.000 2.042 26 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 26 L C 1.839 178.710 176.870 0.002 0.000 1.076 26 L CA 1.910 56.751 54.840 0.002 0.000 0.749 26 L CB -0.780 41.279 42.059 0.001 0.000 0.893 26 L HN -0.060 nan 8.230 nan 0.000 0.432 27 V N -1.356 118.559 119.914 0.002 0.000 2.379 27 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 27 V C 2.492 178.588 176.094 0.004 0.000 1.044 27 V CA 1.448 63.749 62.300 0.003 0.000 1.036 27 V CB -0.387 31.437 31.823 0.002 0.000 0.664 27 V HN 0.345 nan 8.190 nan 0.000 0.453 28 V N 0.526 120.442 119.914 0.004 0.000 2.295 28 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 28 V C 2.750 178.848 176.094 0.007 0.000 1.049 28 V CA 2.138 64.442 62.300 0.005 0.000 1.024 28 V CB -1.215 30.611 31.823 0.004 0.000 0.648 28 V HN 0.553 nan 8.190 nan 0.000 0.447 29 A N 0.089 122.913 122.820 0.006 0.000 1.883 29 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 29 A C 2.434 180.024 177.584 0.009 0.000 1.186 29 A CA 2.352 54.393 52.037 0.006 0.000 0.624 29 A CB -0.934 18.068 19.000 0.004 0.000 0.822 29 A HN 0.599 nan 8.150 nan 0.000 0.444 30 A N -0.749 122.076 122.820 0.009 0.000 1.933 30 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 30 A C 2.437 180.031 177.584 0.017 0.000 1.175 30 A CA 2.082 54.126 52.037 0.012 0.000 0.628 30 A CB -0.801 18.205 19.000 0.009 0.000 0.814 30 A HN 0.461 nan 8.150 nan 0.000 0.444 31 S N -0.167 115.541 115.700 0.013 0.000 2.356 31 S HA -0.106 4.363 4.470 -0.002 0.000 0.223 31 S C 1.807 176.418 174.600 0.019 0.000 1.032 31 S CA 1.460 59.668 58.200 0.014 0.000 1.005 31 S CB -0.480 62.725 63.200 0.010 0.000 0.867 31 S HN 0.551 nan 8.310 nan 0.000 0.449 32 I N 1.423 122.004 120.570 0.018 0.000 2.208 32 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 32 I C 1.949 178.084 176.117 0.031 0.000 1.097 32 I CA 0.877 62.190 61.300 0.022 0.000 1.363 32 I CB -0.360 37.650 38.000 0.016 0.000 1.051 32 I HN 0.245 nan 8.210 nan 0.000 0.413 33 I N 1.021 121.609 120.570 0.030 0.000 2.226 33 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 33 I C 2.827 178.991 176.117 0.078 0.000 1.100 33 I CA 1.636 62.960 61.300 0.040 0.000 1.374 33 I CB -1.622 36.392 38.000 0.023 0.000 1.057 33 I HN 0.181 nan 8.210 nan 0.000 0.413 34 A N 0.892 123.752 122.820 0.067 0.000 1.908 34 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 34 A C 2.388 180.015 177.584 0.071 0.000 1.181 34 A CA 1.561 53.641 52.037 0.072 0.000 0.627 34 A CB -0.743 18.275 19.000 0.030 0.000 0.818 34 A HN 0.388 nan 8.150 nan 0.000 0.445 35 I N -1.020 119.583 120.570 0.055 0.000 2.202 35 I HA -0.203 3.966 4.170 -0.002 0.000 0.242 35 I C 2.418 178.582 176.117 0.078 0.000 1.091 35 I CA 1.172 62.504 61.300 0.052 0.000 1.368 35 I CB -0.285 37.737 38.000 0.037 0.000 1.058 35 I HN 0.399 nan 8.210 nan 0.000 0.410 36 L N 0.429 121.701 121.223 0.081 0.000 2.042 36 L HA -0.296 4.043 4.340 -0.002 0.000 0.210 36 L C 2.590 179.553 176.870 0.156 0.000 1.076 36 L CA 2.032 56.927 54.840 0.091 0.000 0.749 36 L CB -0.859 41.237 42.059 0.062 0.000 0.893 36 L HN 0.276 nan 8.230 nan 0.000 0.432 37 H N -1.561 117.535 119.070 0.044 0.000 2.319 37 H HA -0.215 4.339 4.556 -0.003 0.000 0.299 37 H C 2.192 177.584 175.328 0.108 0.000 1.092 37 H CA 1.587 57.671 56.048 0.059 0.000 1.302 37 H CB 0.107 29.881 29.762 0.018 0.000 1.373 37 H HN 0.384 nan 8.280 nan 0.000 0.497 38 L N 0.948 122.262 121.223 0.151 0.000 2.017 38 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 38 L C 2.221 179.219 176.870 0.214 0.000 1.073 38 L CA 1.464 56.381 54.840 0.128 0.000 0.745 38 L CB -0.585 41.510 42.059 0.059 0.000 0.894 38 L HN 0.376 nan 8.230 nan 0.000 0.432 39 I N -0.956 119.706 120.570 0.154 0.000 2.127 39 I HA -0.361 3.808 4.170 -0.002 0.000 0.241 39 I C 2.409 178.605 176.117 0.131 0.000 1.075 39 I CA 1.636 63.008 61.300 0.120 0.000 1.334 39 I CB -0.405 37.645 38.000 0.082 0.000 1.040 39 I HN 0.272 nan 8.210 nan 0.000 0.405 40 L N -0.921 120.400 121.223 0.163 0.000 2.046 40 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 40 L C 2.482 179.465 176.870 0.189 0.000 1.077 40 L CA 1.575 56.507 54.840 0.152 0.000 0.747 40 L CB -0.685 41.468 42.059 0.156 0.000 0.896 40 L HN 0.455 nan 8.230 nan 0.000 0.432 41 W N 1.117 122.473 121.300 0.094 0.000 2.381 41 W HA -0.153 4.507 4.660 0.001 0.000 0.301 41 W C 2.276 178.811 176.519 0.028 0.000 1.205 41 W CA 1.313 58.699 57.345 0.067 0.000 1.285 41 W CB -0.132 29.351 29.460 0.039 0.000 1.133 41 W HN -0.045 nan 8.180 nan 0.000 0.521 42 I N 0.438 121.028 120.570 0.033 0.000 2.163 42 I HA -0.366 3.802 4.170 -0.002 0.000 0.243 42 I C 2.415 178.413 176.117 -0.199 0.000 1.085 42 I CA 1.525 62.717 61.300 -0.180 0.000 1.347 42 I CB -0.817 37.189 38.000 0.011 0.000 1.044 42 I HN -0.000 nan 8.210 nan 0.000 0.408 43 L N 0.262 121.434 121.223 -0.084 0.000 2.083 43 L HA -0.256 4.083 4.340 -0.002 0.000 0.209 43 L C 2.224 179.029 176.870 -0.107 0.000 1.083 43 L CA 1.664 56.461 54.840 -0.072 0.000 0.752 43 L CB -0.650 41.397 42.059 -0.019 0.000 0.899 43 L HN 0.305 nan 8.230 nan 0.000 0.433 44 D N -0.309 120.015 120.400 -0.128 0.000 2.117 44 D HA -0.186 4.453 4.640 -0.002 0.000 0.197 44 D C 2.299 178.465 176.300 -0.222 0.000 0.987 44 D CA 1.060 54.977 54.000 -0.139 0.000 0.829 44 D CB 0.201 40.944 40.800 -0.094 0.000 0.961 44 D HN -0.024 nan 8.370 nan 0.000 0.460 45 R N 0.054 120.313 120.500 -0.402 0.000 2.092 45 R HA 0.086 4.425 4.340 -0.002 0.000 0.231 45 R C 1.047 177.200 176.300 -0.245 0.000 1.119 45 R CA 0.253 56.107 56.100 -0.410 0.000 0.970 45 R CB -1.040 28.836 30.300 -0.705 0.000 0.864 45 R HN 0.332 nan 8.270 nan 0.000 0.440 46 L N 0.000 121.099 121.223 -0.207 0.000 2.949 46 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 46 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 46 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502