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 1mp6_1_A DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IIGILHLILW ILDRL 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 22 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 22 S C 0.000 174.600 174.600 -0.000 0.000 1.055 22 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 22 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 23 S N 0.175 115.875 115.700 -0.000 0.000 2.402 23 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 23 S C 1.489 176.089 174.600 -0.000 0.000 1.021 23 S CA 2.585 60.785 58.200 -0.000 0.000 0.974 23 S CB -0.995 62.205 63.200 -0.000 0.000 0.800 23 S HN 0.470 8.780 8.310 -0.000 0.000 0.484 24 D N 0.384 120.784 120.400 -0.000 0.000 2.091 24 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 24 D C 0.424 176.724 176.300 -0.000 0.000 0.980 24 D CA 1.746 55.746 54.000 -0.000 0.000 0.831 24 D CB -2.138 38.662 40.800 -0.000 0.000 0.987 24 D HN 0.407 8.777 8.370 -0.000 0.000 0.460 25 P HA -0.112 4.308 4.420 -0.000 0.000 0.218 25 P C 1.205 178.505 177.300 -0.000 0.000 1.149 25 P CA 1.789 64.889 63.100 -0.000 0.000 0.817 25 P CB -0.301 31.399 31.700 -0.000 0.000 0.785 26 L N -4.379 116.844 121.223 -0.000 0.000 2.027 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 26 L C 2.164 179.034 176.870 -0.000 0.000 1.074 26 L CA 2.987 57.827 54.840 -0.000 0.000 0.745 26 L CB -1.046 41.013 42.059 -0.000 0.000 0.898 26 L HN -0.086 8.144 8.230 -0.000 0.000 0.433 27 V N -3.378 116.536 119.914 -0.000 0.000 2.407 27 V HA -0.473 3.647 4.120 -0.000 0.000 0.248 27 V C 2.103 178.197 176.094 -0.000 0.000 1.055 27 V CA 3.095 65.395 62.300 -0.000 0.000 1.049 27 V CB -0.742 31.081 31.823 -0.000 0.000 0.662 27 V HN -0.656 7.534 8.190 -0.000 0.000 0.455 28 V N -2.089 117.825 119.914 -0.000 0.000 2.295 28 V HA -0.524 3.596 4.120 -0.000 0.000 0.246 28 V C 1.707 177.801 176.094 -0.000 0.000 1.049 28 V CA 3.736 66.036 62.300 -0.000 0.000 1.024 28 V CB -1.008 30.815 31.823 -0.000 0.000 0.648 28 V HN -0.532 7.658 8.190 -0.000 0.000 0.447 29 A N -1.948 120.872 122.820 -0.000 0.000 1.883 29 A HA -0.438 3.882 4.320 -0.000 0.000 0.217 29 A C 2.042 179.626 177.584 -0.000 0.000 1.186 29 A CA 3.485 55.522 52.037 -0.000 0.000 0.624 29 A CB -0.890 18.110 19.000 -0.000 0.000 0.822 29 A HN -0.076 8.074 8.150 -0.000 0.000 0.444 30 A N -2.636 120.184 122.820 -0.000 0.000 1.908 30 A HA -0.391 3.929 4.320 -0.000 0.000 0.218 30 A C 2.109 179.693 177.584 -0.000 0.000 1.181 30 A CA 2.959 54.996 52.037 -0.000 0.000 0.627 30 A CB -0.759 18.241 19.000 -0.000 0.000 0.818 30 A HN -0.000 8.150 8.150 -0.000 0.000 0.445 31 S N -0.816 114.884 115.700 -0.000 0.000 2.356 31 S HA -0.297 4.173 4.470 -0.000 0.000 0.223 31 S C 1.867 176.467 174.600 -0.000 0.000 1.032 31 S CA 2.721 60.921 58.200 -0.000 0.000 1.005 31 S CB -0.467 62.733 63.200 -0.000 0.000 0.867 31 S HN -0.408 7.902 8.310 -0.000 0.000 0.449 32 I N -0.055 120.515 120.570 -0.000 0.000 2.226 32 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 32 I C 1.639 177.755 176.117 -0.000 0.000 1.100 32 I CA 2.654 63.954 61.300 -0.000 0.000 1.374 32 I CB -0.854 37.146 38.000 -0.000 0.000 1.057 32 I HN -0.369 7.841 8.210 -0.000 0.000 0.413 33 I N -2.057 118.513 120.570 -0.000 0.000 2.163 33 I HA -0.464 3.706 4.170 -0.000 0.000 0.243 33 I C 2.159 178.276 176.117 -0.000 0.000 1.085 33 I CA 3.653 64.953 61.300 -0.000 0.000 1.347 33 I CB -1.299 36.701 38.000 -0.000 0.000 1.044 33 I HN 0.003 8.213 8.210 -0.000 0.000 0.408 34 G N -1.766 107.034 108.800 -0.000 0.000 2.446 34 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.217 34 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.217 34 G C 1.176 176.076 174.900 -0.000 0.000 1.168 34 G CA 2.122 47.222 45.100 -0.000 0.000 0.771 34 G HN -0.136 8.154 8.290 -0.000 0.000 0.551 35 I N 1.850 122.420 120.570 -0.000 0.000 2.163 35 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 35 I C 1.554 177.671 176.117 -0.000 0.000 1.085 35 I CA 2.543 63.843 61.300 -0.000 0.000 1.347 35 I CB -0.938 37.062 38.000 -0.000 0.000 1.044 35 I HN -0.316 7.894 8.210 -0.000 0.000 0.408 36 L N -3.126 118.097 121.223 -0.000 0.000 2.012 36 L HA -0.521 3.819 4.340 -0.000 0.000 0.210 36 L C 2.038 178.908 176.870 -0.000 0.000 1.073 36 L CA 3.499 58.339 54.840 -0.000 0.000 0.748 36 L CB -2.161 39.898 42.059 -0.000 0.000 0.891 36 L HN -0.077 8.153 8.230 -0.000 0.000 0.431 37 H N -2.659 116.411 119.070 -0.000 0.000 2.319 37 H HA -0.367 4.189 4.556 -0.000 0.000 0.299 37 H C 2.233 177.561 175.328 -0.000 0.000 1.092 37 H CA 2.790 58.838 56.048 -0.000 0.000 1.302 37 H CB -0.367 29.395 29.762 -0.000 0.000 1.373 37 H HN -0.320 7.960 8.280 -0.000 0.000 0.497 38 L N -1.890 119.333 121.223 -0.000 0.000 2.012 38 L HA -0.345 3.995 4.340 -0.000 0.000 0.210 38 L C 2.325 179.195 176.870 -0.000 0.000 1.073 38 L CA 2.752 57.592 54.840 -0.000 0.000 0.748 38 L CB -0.989 41.070 42.059 -0.000 0.000 0.891 38 L HN -0.144 8.086 8.230 -0.000 0.000 0.431 39 I N -3.230 117.340 120.570 -0.000 0.000 2.163 39 I HA -0.497 3.673 4.170 -0.000 0.000 0.243 39 I C 2.007 178.124 176.117 -0.000 0.000 1.085 39 I CA 2.753 64.053 61.300 -0.000 0.000 1.347 39 I CB -1.065 36.935 38.000 -0.000 0.000 1.044 39 I HN -0.296 7.914 8.210 -0.000 0.000 0.408 40 L N -2.899 118.324 121.223 -0.000 0.000 2.012 40 L HA -0.387 3.954 4.340 -0.000 0.000 0.210 40 L C 1.912 178.782 176.870 -0.000 0.000 1.073 40 L CA 3.197 58.037 54.840 -0.000 0.000 0.748 40 L CB -1.684 40.375 42.059 -0.000 0.000 0.891 40 L HN -0.167 8.063 8.230 -0.000 0.000 0.431 41 W N -3.362 117.938 121.300 -0.000 0.000 2.335 41 W HA -0.491 4.169 4.660 -0.000 0.000 0.311 41 W C 2.023 178.542 176.519 -0.000 0.000 1.213 41 W CA 2.018 59.363 57.345 -0.000 0.000 1.274 41 W CB -0.406 29.054 29.460 -0.000 0.000 1.148 41 W HN -0.321 7.859 8.180 -0.000 0.000 0.498 42 I N -2.057 118.513 120.570 -0.000 0.000 2.208 42 I HA -0.470 3.700 4.170 -0.000 0.000 0.245 42 I C 2.058 178.175 176.117 -0.000 0.000 1.097 42 I CA 2.619 63.919 61.300 -0.000 0.000 1.363 42 I CB -0.960 37.040 38.000 -0.000 0.000 1.051 42 I HN -0.163 8.047 8.210 -0.000 0.000 0.413 43 L N -2.562 118.661 121.223 -0.000 0.000 2.083 43 L HA -0.433 3.907 4.340 -0.000 0.000 0.209 43 L C 1.942 178.812 176.870 -0.000 0.000 1.083 43 L CA 3.055 57.895 54.840 -0.000 0.000 0.752 43 L CB -1.710 40.349 42.059 -0.000 0.000 0.899 43 L HN -0.019 8.211 8.230 -0.000 0.000 0.433 44 D N -1.052 119.348 120.400 -0.000 0.000 2.117 44 D HA -0.264 4.376 4.640 -0.000 0.000 0.197 44 D C 1.898 178.198 176.300 -0.000 0.000 0.987 44 D CA 1.491 55.491 54.000 -0.000 0.000 0.829 44 D CB 0.099 40.899 40.800 -0.000 0.000 0.961 44 D HN -0.011 8.359 8.370 -0.000 0.000 0.460 45 R N -1.175 119.325 120.500 -0.000 0.000 2.096 45 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 45 R C 1.097 177.397 176.300 -0.000 0.000 1.127 45 R CA 0.943 57.043 56.100 -0.000 0.000 0.968 45 R CB -0.599 29.701 30.300 -0.000 0.000 0.861 45 R HN -0.245 8.025 8.270 -0.000 0.000 0.440 46 L N 0.000 121.223 121.223 -0.000 0.000 0.000 46 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 46 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 46 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 46 L HN 0.000 8.230 8.230 -0.000 0.000 0.000