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 3lw5_1_I DATA FIRST_RESID 1 DATA SEQUENCE MINLPSLFVP LVGLLFPAVA MASLFLHVEK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 3.358 123.931 120.570 0.006 0.000 7.187 2 I HA -0.176 3.993 4.170 -0.001 0.000 0.126 2 I C -1.402 174.719 176.117 0.007 0.000 1.836 2 I CA 0.348 61.652 61.300 0.006 0.000 2.037 2 I CB -0.157 37.846 38.000 0.004 0.000 3.610 2 I HN 0.747 nan 8.210 nan 0.000 0.169 3 N N 6.288 124.993 118.700 0.008 0.000 2.422 3 N HA -0.153 4.586 4.740 -0.001 0.000 0.289 3 N C -0.732 174.784 175.510 0.010 0.000 1.385 3 N CA 1.141 54.197 53.050 0.009 0.000 0.639 3 N CB -0.903 37.589 38.487 0.008 0.000 0.914 3 N HN 1.016 nan 8.380 nan 0.000 0.516 4 L N -0.981 120.250 121.223 0.014 0.000 2.363 4 L HA 0.451 4.790 4.340 -0.001 0.000 0.266 4 L C -2.177 174.707 176.870 0.023 0.000 1.494 4 L CA -0.946 53.903 54.840 0.015 0.000 0.704 4 L CB 1.049 43.114 42.059 0.011 0.000 0.916 4 L HN 0.068 nan 8.230 nan 0.000 0.527 5 P HA 0.267 nan 4.420 nan 0.000 0.285 5 P C 0.050 177.386 177.300 0.061 0.000 1.758 5 P CA 0.027 63.157 63.100 0.050 0.000 1.278 5 P CB 1.146 32.875 31.700 0.049 0.000 1.620 6 S N 1.565 117.288 115.700 0.038 0.000 3.489 6 S HA 0.385 4.854 4.470 -0.001 0.000 0.227 6 S C 0.724 175.331 174.600 0.011 0.000 1.360 6 S CA -0.574 57.646 58.200 0.033 0.000 0.934 6 S CB -0.834 62.378 63.200 0.020 0.000 1.410 6 S HN 0.295 nan 8.310 nan 0.000 0.483 7 L N -0.754 120.475 121.223 0.009 0.000 3.316 7 L HA 0.634 4.973 4.340 -0.001 0.000 0.300 7 L C 0.281 177.063 176.870 -0.146 0.000 1.128 7 L CA -0.242 54.543 54.840 -0.091 0.000 1.111 7 L CB -0.155 41.806 42.059 -0.163 0.000 1.687 7 L HN 0.288 nan 8.230 nan 0.000 0.594 8 F N 1.262 121.214 119.950 0.003 0.000 2.913 8 F HA 0.355 4.882 4.527 -0.000 0.000 0.293 8 F C 1.132 176.931 175.800 -0.003 0.000 1.223 8 F CA 0.246 58.245 58.000 -0.002 0.000 1.393 8 F CB 0.898 39.892 39.000 -0.009 0.000 1.102 8 F HN -0.052 nan 8.300 nan 0.000 0.524 9 V N -0.198 119.785 119.914 0.115 0.000 3.229 9 V HA 0.154 4.273 4.120 -0.001 0.000 0.239 9 V C -1.454 174.673 176.094 0.056 0.000 1.390 9 V CA 0.211 62.561 62.300 0.084 0.000 1.231 9 V CB 0.148 32.009 31.823 0.063 0.000 1.025 9 V HN 0.096 nan 8.190 nan 0.000 0.461 10 P HA -0.039 nan 4.420 nan 0.000 0.215 10 P C 2.013 179.327 177.300 0.023 0.000 1.160 10 P CA 0.975 64.086 63.100 0.019 0.000 0.869 10 P CB -0.091 31.606 31.700 -0.004 0.000 0.782 11 L N -0.162 121.044 121.223 -0.030 0.000 2.064 11 L HA -0.159 4.180 4.340 -0.001 0.000 0.216 11 L C 1.751 178.676 176.870 0.091 0.000 1.077 11 L CA 2.247 57.069 54.840 -0.029 0.000 0.766 11 L CB -1.108 40.829 42.059 -0.202 0.000 0.890 11 L HN -0.129 nan 8.230 nan 0.000 0.435 12 V N -0.633 119.345 119.914 0.106 0.000 2.597 12 V HA 0.064 4.183 4.120 -0.001 0.000 0.220 12 V C 2.535 178.727 176.094 0.164 0.000 1.134 12 V CA 1.187 63.566 62.300 0.132 0.000 1.159 12 V CB -1.211 30.660 31.823 0.080 0.000 0.788 12 V HN 0.421 nan 8.190 nan 0.000 0.502 13 G N -0.984 107.880 108.800 0.106 0.000 2.549 13 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.222 13 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.222 13 G C 1.342 176.304 174.900 0.105 0.000 1.100 13 G CA 1.272 46.433 45.100 0.101 0.000 0.739 13 G HN 0.366 nan 8.290 nan 0.000 0.577 14 L N -1.774 119.507 121.223 0.096 0.000 2.777 14 L HA 0.337 4.677 4.340 -0.001 0.000 0.172 14 L C 2.301 179.211 176.870 0.066 0.000 1.179 14 L CA -0.152 54.727 54.840 0.065 0.000 0.859 14 L CB -0.237 41.843 42.059 0.034 0.000 1.269 14 L HN 0.151 nan 8.230 nan 0.000 0.511 15 L N -0.111 121.152 121.223 0.065 0.000 2.072 15 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 15 L C 2.266 179.176 176.870 0.067 0.000 1.079 15 L CA 1.770 56.637 54.840 0.044 0.000 0.752 15 L CB -0.800 41.273 42.059 0.023 0.000 0.906 15 L HN 0.281 nan 8.230 nan 0.000 0.436 16 F N 1.490 121.441 119.950 0.002 0.000 2.091 16 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 16 F C -0.606 175.201 175.800 0.012 0.000 1.103 16 F CA 1.705 59.713 58.000 0.013 0.000 1.228 16 F CB -1.826 37.191 39.000 0.028 0.000 0.984 16 F HN 0.164 nan 8.300 nan 0.000 0.477 17 P HA -0.214 nan 4.420 nan 0.000 0.215 17 P C 1.766 178.944 177.300 -0.204 0.000 1.157 17 P CA 2.572 65.564 63.100 -0.181 0.000 0.868 17 P CB -0.442 31.283 31.700 0.043 0.000 0.788 18 A N -0.351 122.403 122.820 -0.110 0.000 1.896 18 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 18 A C 2.333 179.834 177.584 -0.138 0.000 1.206 18 A CA 2.773 54.751 52.037 -0.099 0.000 0.647 18 A CB -1.958 17.006 19.000 -0.059 0.000 0.828 18 A HN 0.043 nan 8.150 nan 0.000 0.455 19 V N -0.401 119.409 119.914 -0.174 0.000 2.233 19 V HA -0.351 3.768 4.120 -0.001 0.000 0.252 19 V C 2.980 178.963 176.094 -0.186 0.000 1.063 19 V CA 2.676 64.873 62.300 -0.172 0.000 1.032 19 V CB -1.522 30.184 31.823 -0.195 0.000 0.645 19 V HN 0.705 nan 8.190 nan 0.000 0.446 20 A N -1.292 121.344 122.820 -0.308 0.000 1.874 20 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 20 A C 2.235 179.752 177.584 -0.112 0.000 1.189 20 A CA 1.732 53.627 52.037 -0.238 0.000 0.615 20 A CB -0.455 18.316 19.000 -0.382 0.000 0.830 20 A HN 0.462 nan 8.150 nan 0.000 0.443 21 M N -0.191 119.338 119.600 -0.119 0.000 2.106 21 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 21 M C 2.300 178.572 176.300 -0.047 0.000 1.068 21 M CA 1.397 56.661 55.300 -0.060 0.000 1.100 21 M CB -0.518 32.036 32.600 -0.077 0.000 1.351 21 M HN 0.541 nan 8.290 nan 0.000 0.404 22 A N -0.525 122.252 122.820 -0.072 0.000 2.243 22 A HA -0.151 4.168 4.320 -0.001 0.000 0.195 22 A C 1.915 179.520 177.584 0.036 0.000 1.405 22 A CA 1.516 53.529 52.037 -0.041 0.000 0.651 22 A CB -1.448 17.520 19.000 -0.055 0.000 1.010 22 A HN 0.413 nan 8.150 nan 0.000 0.506 23 S N -1.064 114.641 115.700 0.008 0.000 2.225 23 S HA -0.329 4.140 4.470 -0.001 0.000 0.410 23 S C 1.771 176.415 174.600 0.073 0.000 1.068 23 S CA 2.593 60.808 58.200 0.025 0.000 2.275 23 S CB -1.048 62.140 63.200 -0.019 0.000 1.740 23 S HN 1.181 nan 8.310 nan 0.000 0.508 24 L N 1.126 122.382 121.223 0.055 0.000 2.450 24 L HA 0.120 4.459 4.340 -0.001 0.000 0.225 24 L C 1.617 178.578 176.870 0.153 0.000 1.145 24 L CA 1.514 56.402 54.840 0.080 0.000 0.801 24 L CB -0.994 41.085 42.059 0.034 0.000 0.924 24 L HN 0.568 nan 8.230 nan 0.000 0.447 25 F N -0.938 119.017 119.950 0.009 0.000 2.729 25 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 25 F C 1.469 177.288 175.800 0.033 0.000 1.292 25 F CA 0.241 58.255 58.000 0.024 0.000 1.450 25 F CB -0.028 38.974 39.000 0.003 0.000 1.109 25 F HN 0.142 nan 8.300 nan 0.000 0.561 26 L N -1.284 119.979 121.223 0.066 0.000 2.270 26 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 26 L C 2.112 178.959 176.870 -0.039 0.000 1.104 26 L CA 0.502 55.346 54.840 0.006 0.000 0.804 26 L CB -0.700 41.379 42.059 0.034 0.000 0.937 26 L HN 0.145 nan 8.230 nan 0.000 0.450 27 H N -0.215 118.793 119.070 -0.103 0.000 2.353 27 H HA -0.172 4.383 4.556 -0.001 0.000 0.298 27 H C 2.116 177.320 175.328 -0.206 0.000 1.103 27 H CA 2.013 57.990 56.048 -0.119 0.000 1.293 27 H CB 0.068 29.783 29.762 -0.079 0.000 1.372 27 H HN -0.033 nan 8.280 nan 0.000 0.501 28 V N -0.468 119.261 119.914 -0.308 0.000 2.221 28 V HA -0.089 4.031 4.120 -0.001 0.000 0.240 28 V C 0.725 176.628 176.094 -0.319 0.000 1.041 28 V CA 1.624 63.643 62.300 -0.468 0.000 0.991 28 V CB -0.025 31.155 31.823 -1.070 0.000 0.634 28 V HN 0.375 nan 8.190 nan 0.000 0.450 29 E N -1.343 118.676 120.200 -0.301 0.000 2.435 29 E HA 0.497 4.847 4.350 -0.001 0.000 0.272 29 E C -1.134 175.424 176.600 -0.070 0.000 1.031 29 E CA -0.663 55.650 56.400 -0.145 0.000 0.872 29 E CB 1.827 31.465 29.700 -0.102 0.000 1.588 29 E HN 0.544 nan 8.360 nan 0.000 0.460 30 K N 0.000 120.381 120.400 -0.032 0.000 2.780 30 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 30 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 30 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 30 K HN 0.000 nan 8.250 nan 0.000 0.543