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 2jui_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNRGGYNFGK SVRHVVDAIG SVAGIRGILK SIR 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 F HA 0.000 4.506 4.527 -0.036 0.000 0.279 1 F C 0.000 175.776 175.800 -0.039 0.000 0.967 1 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 1 F CB 0.000 38.965 39.000 -0.059 0.000 1.145 2 N N 0.940 119.797 118.700 0.261 0.000 3.137 2 N HA 0.185 4.965 4.740 0.067 0.000 0.265 2 N C 0.223 175.709 175.510 -0.039 0.000 0.926 2 N CA 0.021 53.117 53.050 0.077 0.000 1.169 2 N CB 0.765 39.302 38.487 0.083 0.000 1.394 2 N HN 0.069 8.623 8.380 0.291 0.000 1.009 3 R N 0.936 121.376 120.500 -0.101 0.000 2.115 3 R HA -0.141 4.172 4.340 -0.045 0.000 0.230 3 R C 0.698 176.853 176.300 -0.242 0.000 1.111 3 R CA 1.463 57.483 56.100 -0.134 0.000 0.976 3 R CB 0.200 30.413 30.300 -0.145 0.000 0.870 3 R HN -0.002 8.228 8.270 -0.067 0.000 0.445 4 G N -2.362 106.103 108.800 -0.559 0.000 2.358 4 G HA2 -0.261 3.317 3.960 -0.636 0.000 0.224 4 G HA3 -0.261 3.331 3.960 -0.612 0.000 0.224 4 G C -0.308 174.142 174.900 -0.749 0.000 1.073 4 G CA -0.056 44.642 45.100 -0.671 0.000 0.635 4 G HN -0.072 7.759 8.290 -0.745 0.012 0.509 5 G N -1.233 107.270 108.800 -0.495 0.000 2.307 5 G HA2 -0.272 3.490 3.960 -0.330 0.000 0.210 5 G HA3 -0.272 3.475 3.960 -0.354 0.000 0.210 5 G C -0.633 174.213 174.900 -0.089 0.000 1.005 5 G CA -0.132 44.771 45.100 -0.328 0.000 0.634 5 G HN -0.173 7.826 8.290 -0.337 0.089 0.496 6 Y N -0.134 119.973 120.300 -0.320 0.000 2.502 6 Y HA 0.176 4.594 4.550 -0.220 0.000 0.295 6 Y C -0.585 175.005 175.900 -0.517 0.000 1.193 6 Y CA -3.526 54.392 58.100 -0.303 0.000 1.295 6 Y CB -1.243 37.066 38.460 -0.251 0.000 1.059 6 Y HN 0.086 8.382 8.280 0.142 0.069 0.514 7 N N 1.978 120.440 118.700 -0.397 0.000 2.229 7 N HA -0.249 3.586 4.740 -1.509 0.000 0.242 7 N C -1.383 173.695 175.510 -0.721 0.000 1.327 7 N CA 0.235 52.784 53.050 -0.835 0.000 0.896 7 N CB 0.242 38.537 38.487 -0.320 0.000 1.129 7 N HN -0.293 7.937 8.380 -0.092 0.095 0.490 8 F N -8.606 111.257 119.950 -0.146 0.000 2.560 8 F HA 0.305 4.786 4.527 -0.076 0.000 0.340 8 F C -2.153 173.604 175.800 -0.070 0.000 1.290 8 F CA -1.160 56.778 58.000 -0.103 0.000 0.986 8 F CB 0.171 39.092 39.000 -0.132 0.000 1.428 8 F HN -0.146 8.094 8.300 -0.101 0.000 0.496 9 G N 0.888 109.839 108.800 0.251 0.000 2.625 9 G HA2 -0.132 3.898 3.960 0.115 0.000 0.215 9 G HA3 -0.132 3.931 3.960 0.171 0.000 0.215 9 G C 0.561 175.514 174.900 0.088 0.000 1.465 9 G CA 0.519 45.711 45.100 0.153 0.000 0.567 9 G HN -0.223 8.153 8.290 0.143 0.000 1.088 10 K N 0.744 121.185 120.400 0.067 0.000 1.984 10 K HA -0.137 4.215 4.320 0.055 0.000 0.209 10 K C 2.364 178.996 176.600 0.054 0.000 1.046 10 K CA 2.732 59.048 56.287 0.048 0.000 0.934 10 K CB 0.020 32.535 32.500 0.026 0.000 0.717 10 K HN 0.047 8.335 8.250 0.063 0.000 0.438 11 S N -0.914 114.800 115.700 0.024 0.000 2.402 11 S HA -0.310 4.157 4.470 -0.004 0.000 0.233 11 S C 1.258 175.914 174.600 0.093 0.000 1.030 11 S CA 3.493 61.705 58.200 0.019 0.000 1.003 11 S CB -0.735 62.443 63.200 -0.036 0.000 0.813 11 S HN -0.027 8.281 8.310 -0.003 0.000 0.477 12 V N 1.014 120.977 119.914 0.081 0.000 2.490 12 V HA -0.340 3.831 4.120 0.084 0.000 0.250 12 V C 1.946 178.090 176.094 0.084 0.000 1.061 12 V CA 3.717 66.065 62.300 0.081 0.000 1.064 12 V CB -0.535 31.328 31.823 0.067 0.000 0.670 12 V HN 0.166 8.287 8.190 0.071 0.111 0.461 13 R N -1.950 118.602 120.500 0.087 0.000 2.115 13 R HA -0.222 4.149 4.340 0.052 0.000 0.230 13 R C 2.221 178.580 176.300 0.097 0.000 1.111 13 R CA 2.267 58.413 56.100 0.075 0.000 0.976 13 R CB -1.255 29.085 30.300 0.067 0.000 0.870 13 R HN 0.064 8.245 8.270 0.084 0.140 0.445 14 H N -0.463 118.619 119.070 0.019 0.000 2.372 14 H HA -0.134 4.432 4.556 0.018 0.000 0.301 14 H C 2.000 177.338 175.328 0.017 0.000 1.065 14 H CA 3.188 59.247 56.048 0.019 0.000 1.364 14 H CB 0.054 29.829 29.762 0.022 0.000 1.406 14 H HN -0.875 7.425 8.280 0.232 0.119 0.521 15 V N 0.302 120.350 119.914 0.223 0.000 2.515 15 V HA -0.392 3.779 4.120 0.085 0.000 0.250 15 V C 1.298 177.399 176.094 0.012 0.000 1.058 15 V CA 3.280 65.655 62.300 0.124 0.000 1.064 15 V CB -0.080 31.839 31.823 0.159 0.000 0.675 15 V HN 0.275 8.528 8.190 0.285 0.108 0.461 16 V N 0.027 119.954 119.914 0.022 0.000 2.324 16 V HA -0.486 3.639 4.120 0.008 0.000 0.250 16 V C 2.044 178.123 176.094 -0.025 0.000 1.060 16 V CA 4.831 67.133 62.300 0.004 0.000 1.042 16 V CB -0.859 30.973 31.823 0.014 0.000 0.650 16 V HN 0.197 8.218 8.190 0.053 0.200 0.450 17 D N -1.807 118.559 120.400 -0.056 0.000 2.224 17 D HA -0.145 4.467 4.640 -0.047 0.000 0.205 17 D C 1.676 177.918 176.300 -0.096 0.000 0.965 17 D CA 2.787 56.741 54.000 -0.076 0.000 0.852 17 D CB -0.178 40.561 40.800 -0.102 0.000 0.947 17 D HN -0.498 7.755 8.370 -0.060 0.082 0.494 18 A N -0.015 122.730 122.820 -0.125 0.000 1.969 18 A HA -0.185 4.064 4.320 -0.119 0.000 0.218 18 A C 2.211 179.767 177.584 -0.046 0.000 1.169 18 A CA 2.811 54.786 52.037 -0.102 0.000 0.635 18 A CB -0.623 18.321 19.000 -0.093 0.000 0.810 18 A HN -0.798 7.100 8.150 -0.136 0.170 0.445 19 I N -4.140 116.411 120.570 -0.030 0.000 2.335 19 I HA -0.339 3.826 4.170 -0.009 0.000 0.251 19 I C 1.472 177.579 176.117 -0.017 0.000 1.129 19 I CA 1.404 62.695 61.300 -0.015 0.000 1.402 19 I CB -1.596 36.400 38.000 -0.008 0.000 1.069 19 I HN -0.234 7.843 8.210 -0.031 0.114 0.424 20 G N -2.740 106.045 108.800 -0.025 0.000 2.762 20 G HA2 0.044 3.994 3.960 -0.015 0.000 0.209 20 G HA3 0.044 3.991 3.960 -0.021 0.000 0.209 20 G C 0.995 175.880 174.900 -0.025 0.000 1.134 20 G CA 0.470 45.557 45.100 -0.021 0.000 0.781 20 G HN -0.523 7.604 8.290 -0.034 0.143 0.528 21 S N 2.179 117.856 115.700 -0.037 0.000 2.515 21 S HA -0.115 4.335 4.470 -0.033 0.000 0.231 21 S C 2.089 176.674 174.600 -0.025 0.000 0.987 21 S CA 1.708 59.885 58.200 -0.039 0.000 0.936 21 S CB -0.037 63.124 63.200 -0.064 0.000 0.766 21 S HN 0.124 8.178 8.310 -0.047 0.227 0.528 22 V N 2.689 122.591 119.914 -0.020 0.000 2.469 22 V HA -0.493 3.622 4.120 -0.009 0.000 0.251 22 V C 0.458 176.547 176.094 -0.008 0.000 1.064 22 V CA 3.921 66.214 62.300 -0.011 0.000 1.066 22 V CB -0.420 31.398 31.823 -0.007 0.000 0.667 22 V HN -0.341 7.786 8.190 -0.021 0.050 0.461 23 A N -2.854 119.960 122.820 -0.010 0.000 2.119 23 A HA -0.039 4.278 4.320 -0.005 0.000 0.217 23 A C 1.024 178.603 177.584 -0.007 0.000 1.153 23 A CA 2.119 54.152 52.037 -0.007 0.000 0.692 23 A CB -0.415 18.581 19.000 -0.007 0.000 0.799 23 A HN -0.494 7.637 8.150 -0.012 0.012 0.458 24 G N -5.150 103.644 108.800 -0.010 0.000 3.575 24 G HA2 0.121 4.077 3.960 -0.006 0.000 0.273 24 G HA3 0.121 4.074 3.960 -0.011 0.000 0.273 24 G C -1.049 173.847 174.900 -0.007 0.000 1.053 24 G CA 0.252 45.346 45.100 -0.009 0.000 0.803 24 G HN 0.022 8.099 8.290 -0.013 0.206 0.528 25 I N -1.483 119.083 120.570 -0.006 0.000 3.888 25 I HA 0.179 4.348 4.170 -0.001 0.000 0.268 25 I C 0.331 176.448 176.117 -0.000 0.000 1.118 25 I CA 1.089 62.387 61.300 -0.003 0.000 1.352 25 I CB 1.898 39.895 38.000 -0.004 0.000 1.742 25 I HN -0.571 7.457 8.210 -0.006 0.177 0.415 26 R N 0.899 121.399 120.500 -0.001 0.000 2.090 26 R HA -0.150 4.192 4.340 0.003 0.000 0.228 26 R C 2.524 178.825 176.300 0.001 0.000 1.110 26 R CA 2.281 58.382 56.100 0.001 0.000 0.973 26 R CB -0.284 30.017 30.300 0.001 0.000 0.869 26 R HN 0.255 8.403 8.270 -0.003 0.120 0.440 27 G N -2.010 106.789 108.800 -0.001 0.000 2.402 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 27 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 27 G C 1.656 176.556 174.900 -0.000 0.000 1.162 27 G CA 1.948 47.047 45.100 -0.001 0.000 0.777 27 G HN -0.032 8.257 8.290 -0.002 0.000 0.539 28 I N -1.439 119.130 120.570 -0.000 0.000 2.928 28 I HA -0.066 4.104 4.170 0.000 0.000 0.266 28 I C 1.037 177.155 176.117 0.001 0.000 1.234 28 I CA 1.728 63.028 61.300 0.000 0.000 1.483 28 I CB 0.044 38.044 38.000 -0.000 0.000 1.097 28 I HN -0.506 7.703 8.210 -0.001 0.000 0.455 29 L N 2.019 123.243 121.223 0.002 0.000 2.131 29 L HA -0.234 4.108 4.340 0.004 0.000 0.210 29 L C 0.539 177.410 176.870 0.003 0.000 1.092 29 L CA 3.417 58.259 54.840 0.003 0.000 0.759 29 L CB -1.222 40.839 42.059 0.004 0.000 0.903 29 L HN 0.038 8.103 8.230 0.002 0.166 0.435 30 K N -3.019 117.382 120.400 0.002 0.000 2.442 30 K HA -0.253 4.068 4.320 0.002 0.000 0.198 30 K C 1.988 178.590 176.600 0.002 0.000 1.042 30 K CA 2.432 58.720 56.287 0.002 0.000 0.958 30 K CB -1.088 31.413 32.500 0.002 0.000 0.766 30 K HN -0.538 7.698 8.250 0.002 0.015 0.474 31 S N -1.938 113.763 115.700 0.002 0.000 2.517 31 S HA 0.025 4.496 4.470 0.002 0.000 0.214 31 S C 0.074 174.675 174.600 0.002 0.000 0.991 31 S CA 1.147 59.349 58.200 0.002 0.000 0.906 31 S CB 0.484 63.685 63.200 0.001 0.000 0.789 31 S HN 0.014 8.111 8.310 0.002 0.215 0.513 32 I N -1.356 119.216 120.570 0.003 0.000 2.810 32 I HA -0.012 4.159 4.170 0.003 0.000 0.262 32 I C 0.239 176.358 176.117 0.003 0.000 1.131 32 I CA -0.037 61.264 61.300 0.003 0.000 1.453 32 I CB 0.658 38.660 38.000 0.004 0.000 1.161 32 I HN -0.244 7.770 8.210 0.003 0.198 0.444 33 R N 0.000 120.502 120.500 0.003 0.000 2.786 33 R HA 0.000 4.342 4.340 0.003 0.000 0.208 33 R CA 0.000 56.102 56.100 0.003 0.000 0.921 33 R CB 0.000 30.302 30.300 0.003 0.000 0.687 33 R HN 0.000 8.272 8.270 0.003 0.000 0.535