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 1skh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKSKIGSWI LVLFVAMWSD VGLCKKRPKP 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 1 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N -1.035 118.881 119.914 0.004 0.000 3.040 2 V HA 0.293 4.413 4.120 0.000 0.000 0.312 2 V C 0.247 176.345 176.094 0.006 0.000 1.115 2 V CA -1.530 60.773 62.300 0.004 0.000 0.998 2 V CB 2.374 34.201 31.823 0.006 0.000 1.042 2 V HN -0.748 7.447 8.190 0.009 0.000 0.433 3 K N 2.057 122.460 120.400 0.004 0.000 2.280 3 K HA -0.228 4.095 4.320 0.004 0.000 0.202 3 K C 0.980 177.589 176.600 0.014 0.000 1.047 3 K CA 2.381 58.672 56.287 0.006 0.000 0.942 3 K CB 0.105 32.606 32.500 0.003 0.000 0.739 3 K HN 0.455 8.706 8.250 0.002 0.000 0.457 4 S N -2.976 112.732 115.700 0.014 0.000 2.470 4 S HA -0.047 4.434 4.470 0.018 0.000 0.225 4 S C 0.715 175.328 174.600 0.023 0.000 1.006 4 S CA 1.504 59.714 58.200 0.017 0.000 0.934 4 S CB -0.071 63.137 63.200 0.013 0.000 0.778 4 S HN -0.286 7.995 8.310 0.011 0.036 0.517 5 K N 2.350 122.764 120.400 0.024 0.000 3.000 5 K HA 0.113 4.451 4.320 0.030 0.000 0.239 5 K C -0.519 176.109 176.600 0.048 0.000 1.269 5 K CA -0.725 55.580 56.287 0.031 0.000 1.220 5 K CB -0.785 31.730 32.500 0.024 0.000 1.645 5 K HN -0.233 7.851 8.250 0.019 0.176 0.423 6 I N -1.457 119.150 120.570 0.060 0.000 3.939 6 I HA 0.074 4.304 4.170 0.101 0.000 0.313 6 I C 0.824 177.040 176.117 0.166 0.000 1.274 6 I CA -0.118 61.243 61.300 0.102 0.000 1.301 6 I CB 1.126 39.170 38.000 0.073 0.000 1.105 6 I HN -0.620 7.558 8.210 0.050 0.062 0.427 7 G N 0.011 108.863 108.800 0.087 0.000 3.496 7 G HA2 0.010 3.993 3.960 0.038 0.000 0.273 7 G HA3 0.010 3.983 3.960 0.022 0.000 0.273 7 G C -0.239 174.654 174.900 -0.011 0.000 1.279 7 G CA 0.180 45.302 45.100 0.037 0.000 1.041 7 G HN -0.005 8.321 8.290 0.061 0.000 0.539 8 S N 0.157 115.876 115.700 0.031 0.000 2.524 8 S HA 0.226 4.675 4.470 -0.034 0.000 0.222 8 S C 0.792 175.380 174.600 -0.021 0.000 1.040 8 S CA 0.055 58.255 58.200 -0.000 0.000 0.915 8 S CB 0.465 63.685 63.200 0.032 0.000 0.831 8 S HN -0.181 8.091 8.310 0.107 0.103 0.492 9 W N 1.989 123.219 121.300 -0.116 0.000 2.418 9 W HA -0.136 4.441 4.660 -0.137 0.000 0.292 9 W C 0.772 177.132 176.519 -0.265 0.000 1.213 9 W CA 2.164 59.416 57.345 -0.156 0.000 1.283 9 W CB -0.652 28.730 29.460 -0.129 0.000 1.119 9 W HN -0.790 7.551 8.180 0.269 0.000 0.542 10 I N 0.488 120.272 120.570 -1.310 0.000 2.236 10 I HA -0.542 2.221 4.170 -2.344 0.000 0.249 10 I C 1.199 176.489 176.117 -1.379 0.000 1.102 10 I CA 3.453 63.795 61.300 -1.598 0.000 1.365 10 I CB -0.344 37.073 38.000 -0.973 0.000 1.051 10 I HN -0.173 7.488 8.210 -0.914 0.000 0.420 11 L N -2.238 118.575 121.223 -0.683 0.000 1.988 11 L HA -0.227 3.984 4.340 -0.215 0.000 0.207 11 L C 2.006 178.652 176.870 -0.373 0.000 1.071 11 L CA 3.397 58.023 54.840 -0.356 0.000 0.744 11 L CB -1.091 40.906 42.059 -0.104 0.000 0.893 11 L HN -0.487 7.363 8.230 -0.470 0.098 0.433 12 V N -1.976 117.769 119.914 -0.282 0.000 2.867 12 V HA -0.380 3.660 4.120 -0.133 0.000 0.260 12 V C 2.791 178.716 176.094 -0.282 0.000 1.099 12 V CA 2.806 64.997 62.300 -0.182 0.000 1.122 12 V CB -1.452 30.340 31.823 -0.052 0.000 0.708 12 V HN -0.636 7.416 8.190 -0.229 0.000 0.490 13 L N 1.695 122.581 121.223 -0.563 0.000 2.023 13 L HA -0.299 3.870 4.340 -0.285 0.000 0.205 13 L C 1.039 177.534 176.870 -0.626 0.000 1.073 13 L CA 3.500 57.955 54.840 -0.642 0.000 0.745 13 L CB -0.810 40.476 42.059 -1.289 0.000 0.900 13 L HN 0.246 7.825 8.230 -0.777 0.185 0.435 14 F N -1.685 117.849 119.950 -0.694 0.000 2.069 14 F HA -0.325 3.584 4.527 -1.030 0.000 0.298 14 F C 2.100 176.823 175.800 -1.795 0.000 1.113 14 F CA 2.567 59.841 58.000 -1.210 0.000 1.214 14 F CB -1.308 37.036 39.000 -1.094 0.000 0.978 14 F HN -0.540 6.980 8.300 -1.300 0.000 0.474 15 V N -3.743 115.633 119.914 -0.897 0.000 2.720 15 V HA -0.354 3.682 4.120 -0.141 0.000 0.256 15 V C 1.410 177.390 176.094 -0.191 0.000 1.082 15 V CA 3.383 65.466 62.300 -0.362 0.000 1.101 15 V CB -1.157 30.646 31.823 -0.032 0.000 0.693 15 V HN -0.352 7.501 8.190 -0.561 0.000 0.479 16 A N -0.163 122.496 122.820 -0.268 0.000 1.874 16 A HA -0.170 4.121 4.320 -0.049 0.000 0.214 16 A C 1.985 179.505 177.584 -0.108 0.000 1.189 16 A CA 2.786 54.748 52.037 -0.125 0.000 0.615 16 A CB -0.498 18.446 19.000 -0.094 0.000 0.830 16 A HN -0.798 6.956 8.150 -0.372 0.173 0.443 17 M N -1.222 118.240 119.600 -0.230 0.000 2.149 17 M HA -0.396 4.060 4.480 -0.039 0.000 0.261 17 M C 2.081 178.404 176.300 0.039 0.000 1.064 17 M CA 4.259 59.485 55.300 -0.123 0.000 1.102 17 M CB 0.263 32.755 32.600 -0.180 0.000 1.369 17 M HN 0.244 8.126 8.290 -0.380 0.180 0.408 18 W N -2.763 118.572 121.300 0.058 0.000 2.408 18 W HA -0.199 4.481 4.660 0.034 0.000 0.311 18 W C 2.260 178.798 176.519 0.033 0.000 1.190 18 W CA 1.729 59.098 57.345 0.040 0.000 1.321 18 W CB -1.211 28.271 29.460 0.037 0.000 1.143 18 W HN 0.259 8.213 8.180 -0.369 0.004 0.501 19 S N -1.416 114.426 115.700 0.237 0.000 2.440 19 S HA -0.262 4.300 4.470 0.153 0.000 0.238 19 S C 1.558 176.217 174.600 0.098 0.000 1.010 19 S CA 2.989 61.275 58.200 0.142 0.000 0.972 19 S CB -0.751 62.508 63.200 0.098 0.000 0.774 19 S HN -0.409 7.920 8.310 0.212 0.109 0.501 20 D N 0.592 121.046 120.400 0.090 0.000 2.103 20 D HA -0.122 4.550 4.640 0.052 0.000 0.199 20 D C 1.476 177.821 176.300 0.075 0.000 0.978 20 D CA 3.364 57.404 54.000 0.066 0.000 0.829 20 D CB 0.506 41.337 40.800 0.051 0.000 0.981 20 D HN -0.272 7.992 8.370 0.093 0.162 0.464 21 V N -1.827 118.149 119.914 0.103 0.000 2.759 21 V HA -0.238 3.926 4.120 0.073 0.000 0.256 21 V C 1.556 177.695 176.094 0.076 0.000 1.080 21 V CA 2.220 64.575 62.300 0.092 0.000 1.101 21 V CB 0.005 31.899 31.823 0.119 0.000 0.698 21 V HN -0.606 7.581 8.190 0.137 0.085 0.477 22 G N -0.831 108.021 108.800 0.085 0.000 3.782 22 G HA2 0.054 4.046 3.960 0.053 0.000 0.288 22 G HA3 0.054 4.058 3.960 0.073 0.000 0.288 22 G C -1.154 173.778 174.900 0.053 0.000 1.300 22 G CA -0.023 45.117 45.100 0.066 0.000 1.261 22 G HN -0.375 7.839 8.290 0.107 0.140 0.591 23 L N -1.190 120.060 121.223 0.046 0.000 2.678 23 L HA 0.310 4.671 4.340 0.035 0.000 0.187 23 L C -0.468 176.420 176.870 0.030 0.000 1.073 23 L CA 1.246 56.109 54.840 0.037 0.000 0.883 23 L CB 1.901 43.983 42.059 0.037 0.000 1.501 23 L HN -0.795 7.381 8.230 0.048 0.082 0.488 24 C N -1.255 118.063 119.300 0.030 0.000 2.203 24 C HA 0.161 4.634 4.460 0.022 0.000 0.413 24 C C -0.008 174.997 174.990 0.025 0.000 1.054 24 C CA -0.923 58.110 59.018 0.025 0.000 1.496 24 C CB -0.848 26.907 27.740 0.024 0.000 1.573 24 C HN -0.057 8.194 8.230 0.035 0.000 0.498 25 K N 1.249 121.663 120.400 0.023 0.000 1.302 25 K HA -0.105 4.226 4.320 0.018 0.000 0.079 25 K C 0.829 177.440 176.600 0.019 0.000 2.369 25 K CA 1.173 57.472 56.287 0.021 0.000 1.020 25 K CB 0.425 32.940 32.500 0.024 0.000 2.630 25 K HN -0.210 8.053 8.250 0.022 0.000 0.345 26 K N -0.224 120.189 120.400 0.022 0.000 2.296 26 K HA -0.196 4.134 4.320 0.017 0.000 0.200 26 K C 0.025 176.635 176.600 0.016 0.000 1.048 26 K CA 0.595 56.894 56.287 0.019 0.000 0.966 26 K CB 0.306 32.819 32.500 0.023 0.000 0.754 26 K HN 0.172 8.437 8.250 0.025 0.000 0.466 27 R N -3.247 117.263 120.500 0.016 0.000 1.430 27 R HA -0.260 4.089 4.340 0.013 0.000 0.469 27 R C -2.396 173.912 176.300 0.013 0.000 1.339 27 R CA -0.240 55.867 56.100 0.013 0.000 1.404 27 R CB -1.010 29.296 30.300 0.011 0.000 3.597 27 R HN -0.196 8.058 8.270 0.018 0.026 0.523 28 P HA 0.130 4.558 4.420 0.012 0.000 0.274 28 P C -1.089 176.217 177.300 0.010 0.000 1.256 28 P CA -0.590 62.516 63.100 0.011 0.000 0.795 28 P CB 0.740 32.446 31.700 0.010 0.000 1.038 29 K N -1.062 119.344 120.400 0.009 0.000 2.005 29 K HA -0.019 4.306 4.320 0.008 0.000 0.206 29 K C -1.025 175.579 176.600 0.007 0.000 1.044 29 K CA 1.205 57.497 56.287 0.008 0.000 0.942 29 K CB -1.502 31.002 32.500 0.008 0.000 0.727 29 K HN 0.280 8.536 8.250 0.010 0.000 0.439 30 P HA 0.000 4.423 4.420 0.005 0.000 0.216 30 P CA 0.000 63.103 63.100 0.006 0.000 0.800 30 P CB 0.000 31.703 31.700 0.006 0.000 0.726