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 2wwb_1_C DATA FIRST_RESID 61 DATA SEQUENCE EDSPGLKVGP VPVLVMSLLF IASVFMLHIW GKYTRS 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 61 E HA 0.000 nan 4.350 nan 0.000 0.291 61 E C 0.000 176.595 176.600 -0.009 0.000 1.382 61 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 61 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 62 D N -0.071 120.324 120.400 -0.009 0.000 2.457 62 D HA 0.394 5.034 4.640 -0.000 0.000 0.240 62 D C 0.372 176.667 176.300 -0.008 0.000 1.041 62 D CA -0.397 53.597 54.000 -0.009 0.000 0.861 62 D CB 2.137 42.931 40.800 -0.010 0.000 1.394 62 D HN 0.117 nan 8.370 nan 0.000 0.473 63 S N 0.681 116.377 115.700 -0.007 0.000 2.355 63 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 63 S C -1.438 173.158 174.600 -0.006 0.000 1.031 63 S CA 0.304 58.500 58.200 -0.007 0.000 0.993 63 S CB -0.648 62.549 63.200 -0.006 0.000 0.859 63 S HN 0.558 nan 8.310 nan 0.000 0.453 64 P HA 0.162 nan 4.420 nan 0.000 0.266 64 P C 0.534 177.830 177.300 -0.007 0.000 1.195 64 P CA 0.389 63.485 63.100 -0.007 0.000 0.768 64 P CB 0.537 32.233 31.700 -0.008 0.000 0.838 65 G N 1.224 110.020 108.800 -0.006 0.000 2.848 65 G HA2 0.120 4.080 3.960 -0.000 0.000 0.213 65 G HA3 0.120 4.080 3.960 -0.000 0.000 0.213 65 G C -0.041 174.856 174.900 -0.005 0.000 1.101 65 G CA 0.040 45.137 45.100 -0.005 0.000 0.778 65 G HN 0.439 nan 8.290 nan 0.000 0.536 66 L N 1.024 122.243 121.223 -0.005 0.000 2.265 66 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 66 L C 0.445 177.311 176.870 -0.006 0.000 1.058 66 L CA -0.079 54.758 54.840 -0.005 0.000 0.809 66 L CB 1.269 43.326 42.059 -0.005 0.000 1.179 66 L HN -0.189 nan 8.230 nan 0.000 0.429 67 K N 3.439 123.835 120.400 -0.007 0.000 2.613 67 K HA 0.272 4.592 4.320 -0.000 0.000 0.209 67 K C -1.083 175.512 176.600 -0.007 0.000 1.556 67 K CA 0.090 56.372 56.287 -0.008 0.000 1.017 67 K CB 0.845 33.339 32.500 -0.009 0.000 1.291 67 K HN 0.334 nan 8.250 nan 0.000 0.629 68 V N 1.010 120.921 119.914 -0.006 0.000 2.334 68 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 68 V C 1.114 177.206 176.094 -0.004 0.000 1.016 68 V CA -0.287 62.011 62.300 -0.005 0.000 0.832 68 V CB 1.376 33.196 31.823 -0.004 0.000 0.999 68 V HN 0.313 nan 8.190 nan 0.000 0.439 69 G N 4.614 113.412 108.800 -0.004 0.000 2.576 69 G HA2 0.074 4.034 3.960 -0.000 0.000 0.210 69 G HA3 0.074 4.034 3.960 -0.000 0.000 0.210 69 G C -0.108 174.791 174.900 -0.001 0.000 1.143 69 G CA 0.380 45.478 45.100 -0.003 0.000 0.819 69 G HN 0.698 nan 8.290 nan 0.000 0.534 70 P HA -0.026 nan 4.420 nan 0.000 0.219 70 P C 1.548 178.846 177.300 -0.002 0.000 1.144 70 P CA 1.036 64.135 63.100 -0.001 0.000 0.806 70 P CB -0.234 31.466 31.700 0.000 0.000 0.771 71 V N -4.408 115.504 119.914 -0.002 0.000 4.373 71 V HA 0.062 4.182 4.120 -0.000 0.000 0.261 71 V C -0.769 175.322 176.094 -0.005 0.000 0.886 71 V CA -0.411 61.887 62.300 -0.003 0.000 0.736 71 V CB -2.117 29.706 31.823 -0.001 0.000 1.107 71 V HN -0.102 nan 8.190 nan 0.000 0.347 72 P HA -0.331 nan 4.420 nan 0.000 0.211 72 P C 1.450 178.744 177.300 -0.010 0.000 0.997 72 P CA 2.272 65.367 63.100 -0.008 0.000 0.885 72 P CB -0.602 31.092 31.700 -0.010 0.000 0.581 73 V N -1.279 118.629 119.914 -0.010 0.000 2.407 73 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 73 V C 2.223 178.311 176.094 -0.010 0.000 1.055 73 V CA 1.997 64.288 62.300 -0.014 0.000 1.049 73 V CB -0.782 31.034 31.823 -0.013 0.000 0.662 73 V HN 0.091 nan 8.190 nan 0.000 0.455 74 L N -0.881 120.340 121.223 -0.004 0.000 2.093 74 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 74 L C 2.488 179.360 176.870 0.004 0.000 1.085 74 L CA 1.112 55.953 54.840 0.002 0.000 0.755 74 L CB -0.684 41.378 42.059 0.005 0.000 0.904 74 L HN 0.218 nan 8.230 nan 0.000 0.435 75 V N -0.249 119.666 119.914 0.001 0.000 2.343 75 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 75 V C 2.629 178.726 176.094 0.005 0.000 1.051 75 V CA 1.517 63.819 62.300 0.002 0.000 1.036 75 V CB -0.383 31.440 31.823 -0.001 0.000 0.654 75 V HN 0.369 nan 8.190 nan 0.000 0.451 76 M N -0.300 119.299 119.600 -0.002 0.000 2.132 76 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 76 M C 2.375 178.684 176.300 0.016 0.000 1.065 76 M CA 1.693 56.989 55.300 -0.006 0.000 1.122 76 M CB -1.555 31.025 32.600 -0.034 0.000 1.365 76 M HN 0.360 nan 8.290 nan 0.000 0.411 77 S N 1.098 116.808 115.700 0.017 0.000 2.368 77 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 77 S C 1.908 176.555 174.600 0.078 0.000 1.029 77 S CA 0.828 59.061 58.200 0.055 0.000 0.988 77 S CB -0.427 62.791 63.200 0.030 0.000 0.838 77 S HN 0.358 nan 8.310 nan 0.000 0.462 78 L N 1.937 123.181 121.223 0.035 0.000 2.056 78 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 78 L C 1.895 178.763 176.870 -0.003 0.000 1.078 78 L CA 1.561 56.408 54.840 0.012 0.000 0.749 78 L CB -0.649 41.415 42.059 0.008 0.000 0.901 78 L HN 0.260 nan 8.230 nan 0.000 0.433 79 L N -1.831 119.401 121.223 0.016 0.000 2.093 79 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 79 L C 2.418 179.284 176.870 -0.007 0.000 1.085 79 L CA 1.159 56.001 54.840 0.003 0.000 0.755 79 L CB -0.674 41.397 42.059 0.021 0.000 0.904 79 L HN 0.282 nan 8.230 nan 0.000 0.435 80 F N 1.460 121.340 119.950 -0.117 0.000 2.134 80 F HA -0.217 4.310 4.527 0.000 0.000 0.299 80 F C 2.333 177.988 175.800 -0.242 0.000 1.097 80 F CA 1.694 59.604 58.000 -0.151 0.000 1.264 80 F CB -0.221 38.704 39.000 -0.125 0.000 1.001 80 F HN 0.044 nan 8.300 nan 0.000 0.479 81 I N -1.234 119.135 120.570 -0.335 0.000 2.315 81 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 81 I C 2.299 177.951 176.117 -0.775 0.000 1.117 81 I CA 1.473 62.428 61.300 -0.576 0.000 1.404 81 I CB -1.284 36.530 38.000 -0.311 0.000 1.071 81 I HN 0.065 nan 8.210 nan 0.000 0.419 82 A N 1.280 123.854 122.820 -0.410 0.000 1.898 82 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 82 A C 2.466 179.860 177.584 -0.316 0.000 1.181 82 A CA 2.003 53.880 52.037 -0.266 0.000 0.620 82 A CB -0.885 18.050 19.000 -0.108 0.000 0.819 82 A HN 0.511 nan 8.150 nan 0.000 0.442 83 S N -0.828 114.673 115.700 -0.330 0.000 2.383 83 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 83 S C 1.832 176.248 174.600 -0.307 0.000 1.026 83 S CA 1.212 59.261 58.200 -0.253 0.000 0.981 83 S CB -0.372 62.714 63.200 -0.190 0.000 0.818 83 S HN 0.396 nan 8.310 nan 0.000 0.472 84 V N 1.223 120.811 119.914 -0.543 0.000 2.809 84 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 84 V C 1.500 177.448 176.094 -0.242 0.000 1.080 84 V CA 1.342 63.362 62.300 -0.467 0.000 1.102 84 V CB -0.694 30.700 31.823 -0.715 0.000 0.705 84 V HN 0.380 nan 8.190 nan 0.000 0.475 85 F N -0.932 118.883 119.950 -0.226 0.000 2.163 85 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 85 F C 2.300 177.974 175.800 -0.211 0.000 1.094 85 F CA 1.723 59.584 58.000 -0.232 0.000 1.290 85 F CB -0.898 37.815 39.000 -0.477 0.000 1.017 85 F HN 0.143 nan 8.300 nan 0.000 0.483 86 M N -0.363 119.233 119.600 -0.007 0.000 2.132 86 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 86 M C 1.927 178.249 176.300 0.036 0.000 1.065 86 M CA 1.632 56.922 55.300 -0.018 0.000 1.122 86 M CB -0.533 32.044 32.600 -0.038 0.000 1.365 86 M HN 0.147 nan 8.290 nan 0.000 0.411 87 L N -0.634 120.610 121.223 0.034 0.000 2.093 87 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 87 L C 0.873 177.850 176.870 0.179 0.000 1.085 87 L CA 1.473 56.354 54.840 0.069 0.000 0.755 87 L CB -0.934 41.135 42.059 0.017 0.000 0.904 87 L HN 0.410 nan 8.230 nan 0.000 0.435 88 H N -2.688 116.435 119.070 0.089 0.000 3.046 88 H HA 0.399 4.955 4.556 -0.000 0.000 0.363 88 H C -0.598 174.894 175.328 0.274 0.000 1.203 88 H CA -1.183 54.946 56.048 0.136 0.000 1.169 88 H CB 1.312 31.126 29.762 0.087 0.000 1.851 88 H HN -0.081 nan 8.280 nan 0.000 0.546 89 I N 3.068 123.453 120.570 -0.309 0.000 2.813 89 I HA -0.065 4.105 4.170 -0.000 0.000 0.287 89 I C -0.269 175.911 176.117 0.105 0.000 1.196 89 I CA 0.893 62.120 61.300 -0.120 0.000 1.421 89 I CB 0.443 38.282 38.000 -0.267 0.000 1.365 89 I HN 0.918 nan 8.210 nan 0.000 0.591 90 W N 5.700 126.916 121.300 -0.140 0.000 0.903 90 W HA 0.299 4.959 4.660 -0.000 0.000 0.154 90 W C 0.386 176.691 176.519 -0.357 0.000 0.665 90 W CA 0.218 57.502 57.345 -0.102 0.000 0.570 90 W CB 0.039 29.623 29.460 0.206 0.000 0.751 90 W HN 0.453 nan 8.180 nan 0.000 0.413 91 G N 1.681 110.113 108.800 -0.614 0.000 5.542 91 G HA2 0.165 4.125 3.960 -0.000 0.000 0.207 91 G HA3 0.165 4.125 3.960 -0.000 0.000 0.207 91 G C 0.080 174.614 174.900 -0.611 0.000 0.764 91 G CA -0.181 44.500 45.100 -0.698 0.000 0.692 91 G HN -0.071 nan 8.290 nan 0.000 0.330 92 K N -0.167 119.986 120.400 -0.411 0.000 3.181 92 K HA -0.185 4.135 4.320 -0.000 0.000 0.269 92 K C -0.519 175.999 176.600 -0.137 0.000 1.097 92 K CA 0.578 56.733 56.287 -0.220 0.000 0.783 92 K CB -2.164 30.248 32.500 -0.147 0.000 1.267 92 K HN 0.636 nan 8.250 nan 0.000 0.484 93 Y N 0.172 120.472 120.300 0.001 0.000 2.326 93 Y HA 0.170 4.720 4.550 -0.000 0.000 0.324 93 Y C 1.740 177.643 175.900 0.005 0.000 1.291 93 Y CA -0.731 57.377 58.100 0.014 0.000 1.348 93 Y CB 0.757 39.249 38.460 0.052 0.000 1.294 93 Y HN 0.018 nan 8.280 nan 0.000 0.525 94 T N 2.008 116.680 114.554 0.196 0.000 2.926 94 T HA 0.081 4.431 4.350 -0.000 0.000 0.307 94 T C -0.335 174.432 174.700 0.112 0.000 1.059 94 T CA -0.355 61.811 62.100 0.110 0.000 1.122 94 T CB 0.143 69.056 68.868 0.076 0.000 0.972 94 T HN 0.572 nan 8.240 nan 0.000 0.545 95 R N 3.134 123.682 120.500 0.079 0.000 2.387 95 R HA 0.513 4.853 4.340 -0.000 0.000 0.314 95 R C -0.352 175.997 176.300 0.082 0.000 0.958 95 R CA -0.566 55.589 56.100 0.092 0.000 0.846 95 R CB 0.901 31.249 30.300 0.079 0.000 1.147 95 R HN 0.670 nan 8.270 nan 0.000 0.447 96 S N 0.000 115.751 115.700 0.086 0.000 2.498 96 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 96 S CA 0.000 58.236 58.200 0.061 0.000 1.107 96 S CB 0.000 63.227 63.200 0.044 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517