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 1zfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFGcNGPWDE DDMQcHNHcK SIKGYKGGYc AKGGFVcKcY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 2.983 3.960 -1.628 0.000 0.244 1 G C 0.000 174.352 174.900 -0.913 0.000 0.946 1 G CA 0.000 44.468 45.100 -1.054 0.000 0.502 2 F N -3.036 116.761 119.950 -0.255 0.000 2.905 2 F HA -0.310 4.167 4.527 -0.083 0.000 0.311 2 F C -1.068 174.684 175.800 -0.080 0.000 1.005 2 F CA -0.662 57.255 58.000 -0.139 0.000 1.029 2 F CB -2.437 36.480 39.000 -0.139 0.000 1.151 2 F HN 0.394 8.416 8.300 -0.463 0.000 0.805 3 G N -3.672 105.163 108.800 0.059 0.000 4.876 3 G HA2 0.026 4.026 3.960 0.067 0.000 0.219 3 G HA3 0.026 4.088 3.960 0.026 -0.086 0.219 3 G C -2.207 172.698 174.900 0.008 0.000 0.877 3 G CA 0.355 45.480 45.100 0.041 0.000 0.718 3 G HN -0.254 8.049 8.290 0.021 0.000 0.518 4 c N -1.095 117.510 118.600 0.008 0.000 3.102 4 c HA 0.091 4.603 4.570 -0.097 0.000 0.386 4 c C -1.980 172.065 174.090 -0.075 0.000 1.065 4 c CA -0.813 55.478 56.329 -0.063 0.000 1.299 4 c CB 0.025 42.493 42.510 -0.070 0.000 1.660 4 c HN -0.206 8.054 8.230 0.051 0.000 0.517 5 N N 3.342 121.954 118.700 -0.147 0.000 2.173 5 N HA -0.196 4.620 4.740 0.127 0.000 0.184 5 N C 0.536 175.668 175.510 -0.629 0.000 1.025 5 N CA 1.687 54.654 53.050 -0.138 0.000 0.852 5 N CB 0.836 39.345 38.487 0.036 0.000 0.998 5 N HN 0.026 8.306 8.380 -0.166 0.000 0.427 6 G N -2.416 105.744 108.800 -1.067 0.000 2.439 6 G HA2 -0.029 3.415 3.960 -1.244 0.000 0.186 6 G HA3 -0.029 2.933 3.960 -1.663 0.000 0.186 6 G C -3.167 171.068 174.900 -1.108 0.000 1.260 6 G CA 0.069 44.348 45.100 -1.369 0.000 1.020 6 G HN -0.119 7.560 8.290 -0.857 0.097 0.470 7 P HA 0.048 4.266 4.420 -0.336 0.000 0.215 7 P C 0.765 177.939 177.300 -0.209 0.000 1.157 7 P CA 1.203 64.087 63.100 -0.359 0.000 0.859 7 P CB 0.295 31.956 31.700 -0.065 0.000 0.786 8 W N -2.398 118.908 121.300 0.010 0.000 2.338 8 W HA -0.142 4.529 4.660 0.018 0.000 0.304 8 W C -0.990 175.533 176.519 0.006 0.000 1.212 8 W CA 1.025 58.382 57.345 0.021 0.000 1.264 8 W CB -0.544 28.942 29.460 0.044 0.000 1.142 8 W HN -0.181 8.038 8.180 0.066 0.000 0.512 9 D N -2.744 117.341 120.400 -0.526 0.000 2.655 9 D HA 0.098 4.675 4.640 -0.104 0.000 0.229 9 D C -2.357 173.709 176.300 -0.389 0.000 1.229 9 D CA -0.076 53.779 54.000 -0.243 0.000 0.807 9 D CB 2.506 43.364 40.800 0.097 0.000 1.514 9 D HN -0.545 6.942 8.370 -1.457 0.009 0.444 10 E N -1.036 119.044 120.200 -0.199 0.000 2.389 10 E HA 0.166 4.414 4.350 -0.171 0.000 0.281 10 E C -2.764 173.783 176.600 -0.089 0.000 1.111 10 E CA -0.741 55.551 56.400 -0.180 0.000 0.869 10 E CB 2.478 32.026 29.700 -0.252 0.000 1.259 10 E HN -0.253 8.037 8.360 -0.117 0.000 0.434 11 D N -0.790 119.574 120.400 -0.059 0.000 2.753 11 D HA 0.165 4.790 4.640 -0.026 0.000 0.224 11 D C -0.596 175.698 176.300 -0.011 0.000 1.213 11 D CA -1.673 52.313 54.000 -0.023 0.000 0.833 11 D CB 2.484 43.287 40.800 0.004 0.000 1.607 11 D HN -0.069 8.260 8.370 -0.067 0.000 0.463 12 D N 2.661 123.061 120.400 0.000 0.000 2.369 12 D HA -0.059 4.587 4.640 0.009 0.000 0.231 12 D C 1.322 177.660 176.300 0.064 0.000 0.967 12 D CA 1.854 55.861 54.000 0.012 0.000 0.905 12 D CB 0.992 41.783 40.800 -0.015 0.000 1.044 12 D HN 0.257 8.626 8.370 -0.001 0.000 0.487 13 M N -0.028 119.613 119.600 0.068 0.000 2.229 13 M HA -0.314 4.275 4.480 0.181 0.000 0.264 13 M C 1.765 178.122 176.300 0.096 0.000 1.063 13 M CA 3.516 58.881 55.300 0.108 0.000 1.114 13 M CB -0.277 32.366 32.600 0.071 0.000 1.387 13 M HN -0.494 7.942 8.290 0.041 -0.122 0.420 14 Q N -0.699 119.142 119.800 0.067 0.000 2.020 14 Q HA -0.290 4.086 4.340 0.061 0.000 0.202 14 Q C 2.045 178.090 176.000 0.075 0.000 0.982 14 Q CA 3.633 59.474 55.803 0.064 0.000 0.838 14 Q CB -0.161 28.608 28.738 0.053 0.000 0.899 14 Q HN -0.392 8.079 8.270 0.053 -0.170 0.423 15 c N -2.088 116.550 118.600 0.063 0.000 2.467 15 c HA -0.102 4.469 4.570 0.001 0.000 0.279 15 c C 2.135 176.280 174.090 0.092 0.000 1.347 15 c CA 1.912 58.263 56.329 0.036 0.000 1.748 15 c CB -2.019 40.489 42.510 -0.003 0.000 1.977 15 c HN 0.132 8.395 8.230 0.056 0.000 0.501 16 H N 1.824 120.895 119.070 0.001 0.000 2.389 16 H HA -0.306 4.244 4.556 -0.011 0.000 0.299 16 H C 2.250 177.573 175.328 -0.008 0.000 1.081 16 H CA 2.522 58.568 56.048 -0.002 0.000 1.345 16 H CB -0.252 29.514 29.762 0.006 0.000 1.393 16 H HN 0.349 8.651 8.280 0.192 0.094 0.520 17 N N -2.159 116.530 118.700 -0.018 0.000 2.120 17 N HA -0.352 4.274 4.740 -0.191 0.000 0.188 17 N C 1.475 176.935 175.510 -0.084 0.000 1.024 17 N CA 3.638 56.632 53.050 -0.092 0.000 0.852 17 N CB 0.214 38.685 38.487 -0.026 0.000 1.003 17 N HN -0.018 8.302 8.380 0.075 0.105 0.424 18 H N 1.661 120.662 119.070 -0.114 0.000 2.290 18 H HA -0.208 4.275 4.556 -0.122 0.000 0.298 18 H C 1.929 177.121 175.328 -0.227 0.000 1.087 18 H CA 4.037 59.998 56.048 -0.146 0.000 1.291 18 H CB 0.179 29.857 29.762 -0.140 0.000 1.369 18 H HN -0.730 7.614 8.280 0.107 0.000 0.492 19 c N -3.168 115.428 118.600 -0.007 0.000 2.411 19 c HA -0.170 4.243 4.570 -0.261 0.000 0.279 19 c C 2.246 176.203 174.090 -0.221 0.000 1.288 19 c CA 2.425 58.663 56.329 -0.152 0.000 1.764 19 c CB -1.856 40.621 42.510 -0.056 0.000 1.974 19 c HN -0.442 7.816 8.230 0.046 0.000 0.498 20 K N -1.795 118.473 120.400 -0.220 0.000 2.167 20 K HA -0.145 4.075 4.320 -0.167 0.000 0.203 20 K C 1.310 177.797 176.600 -0.188 0.000 1.052 20 K CA 2.258 58.418 56.287 -0.212 0.000 0.956 20 K CB 0.057 32.390 32.500 -0.277 0.000 0.735 20 K HN -0.610 7.385 8.250 -0.217 0.124 0.451 21 S N -2.707 112.854 115.700 -0.232 0.000 2.400 21 S HA -0.230 4.138 4.470 -0.171 0.000 0.232 21 S C 0.461 174.929 174.600 -0.219 0.000 1.025 21 S CA 2.149 60.211 58.200 -0.229 0.000 0.993 21 S CB 0.426 63.443 63.200 -0.305 0.000 0.808 21 S HN -0.534 7.493 8.310 -0.253 0.132 0.478 22 I N 0.475 120.877 120.570 -0.280 0.000 2.428 22 I HA -0.047 4.016 4.170 -0.178 0.000 0.289 22 I C -0.624 175.463 176.117 -0.051 0.000 1.019 22 I CA -0.181 60.983 61.300 -0.228 0.000 1.351 22 I CB 0.691 38.398 38.000 -0.489 0.000 1.412 22 I HN -1.043 6.934 8.210 -0.347 0.024 0.513 23 K N 7.027 127.436 120.400 0.014 0.000 2.270 23 K HA -0.089 4.249 4.320 0.029 0.000 0.276 23 K C 1.030 177.715 176.600 0.142 0.000 1.023 23 K CA 1.452 57.771 56.287 0.054 0.000 0.955 23 K CB 0.313 32.827 32.500 0.023 0.000 0.975 23 K HN 0.315 8.559 8.250 -0.009 0.000 0.471 24 G N 2.900 111.754 108.800 0.091 0.000 2.284 24 G HA2 -0.379 3.586 3.960 0.008 0.000 0.230 24 G HA3 -0.379 3.606 3.960 0.042 0.000 0.230 24 G C -0.410 174.497 174.900 0.010 0.000 1.021 24 G CA -0.154 44.974 45.100 0.046 0.000 0.619 24 G HN 0.522 8.844 8.290 0.053 0.000 0.510 25 Y N 0.243 120.502 120.300 -0.069 0.000 2.230 25 Y HA -0.010 4.654 4.550 -0.093 -0.170 0.354 25 Y C 0.209 176.027 175.900 -0.137 0.000 1.343 25 Y CA -0.603 57.434 58.100 -0.106 0.000 1.693 25 Y CB 1.159 39.547 38.460 -0.120 0.000 1.553 25 Y HN -0.686 7.741 8.280 0.408 0.098 0.599 26 K N -2.076 118.293 120.400 -0.052 0.000 2.757 26 K HA 0.054 4.342 4.320 -0.054 0.000 0.201 26 K C -1.071 175.458 176.600 -0.119 0.000 1.495 26 K CA 0.003 56.224 56.287 -0.110 0.000 1.090 26 K CB 2.791 35.205 32.500 -0.142 0.000 1.796 26 K HN 0.194 8.392 8.250 -0.086 0.000 0.523 27 G N -5.409 103.202 108.800 -0.314 0.000 2.782 27 G HA2 0.269 4.347 3.960 0.196 0.000 0.304 27 G HA3 0.269 4.290 3.960 0.102 0.000 0.304 27 G C -2.539 172.248 174.900 -0.188 0.000 1.315 27 G CA -1.120 43.957 45.100 -0.038 0.000 0.791 27 G HN -0.673 7.203 8.290 -0.690 0.000 0.519 28 G N -2.659 106.262 108.800 0.203 0.000 2.708 28 G HA2 0.935 5.056 3.960 0.270 0.000 0.289 28 G HA3 0.935 4.962 3.960 0.113 0.000 0.289 28 G C -2.441 172.629 174.900 0.283 0.000 1.416 28 G CA -0.468 44.761 45.100 0.215 0.000 0.829 28 G HN -0.667 7.819 8.290 0.326 0.000 0.480 29 Y N -3.990 116.430 120.300 0.200 0.000 2.565 29 Y HA 0.401 4.972 4.550 0.036 0.000 0.330 29 Y C -1.514 174.400 175.900 0.023 0.000 1.150 29 Y CA -1.958 56.187 58.100 0.074 0.000 1.055 29 Y CB 0.940 39.431 38.460 0.052 0.000 1.337 29 Y HN -0.152 7.945 8.280 -0.305 0.000 0.457 30 c N 3.229 121.952 118.600 0.205 0.000 2.651 30 c HA 0.362 5.103 4.570 0.048 -0.143 0.410 30 c C 0.412 174.620 174.090 0.197 0.000 1.372 30 c CA 0.138 56.531 56.329 0.107 0.000 1.707 30 c CB -2.416 40.092 42.510 -0.003 0.000 2.501 30 c HN 0.570 8.903 8.230 0.171 0.000 0.598 31 A N 5.244 128.164 122.820 0.167 0.000 2.288 31 A HA 0.378 4.822 4.320 0.206 0.000 0.328 31 A C -1.826 175.841 177.584 0.138 0.000 1.123 31 A CA -1.404 50.746 52.037 0.188 0.000 0.861 31 A CB 2.029 21.154 19.000 0.209 0.000 1.272 31 A HN 0.903 8.997 8.150 0.097 0.114 0.490 32 K N -1.902 118.578 120.400 0.134 0.000 4.326 32 K HA -0.315 4.083 4.320 0.130 0.000 0.299 32 K C 0.010 176.769 176.600 0.266 0.000 1.005 32 K CA 0.633 57.017 56.287 0.163 0.000 0.935 32 K CB -2.317 30.278 32.500 0.159 0.000 1.551 32 K HN 0.685 9.007 8.250 0.119 0.000 0.438 33 G N -1.047 107.869 108.800 0.193 0.000 2.305 33 G HA2 -0.356 3.659 3.960 0.092 0.000 0.287 33 G HA3 -0.356 3.872 3.960 0.446 0.000 0.287 33 G C 0.354 175.191 174.900 -0.105 0.000 1.036 33 G CA 0.198 45.416 45.100 0.197 0.000 0.887 33 G HN 0.350 8.715 8.290 0.124 0.000 0.505 34 G N -3.411 105.327 108.800 -0.104 0.000 2.233 34 G HA2 -0.411 3.478 3.960 -0.118 0.000 0.270 34 G HA3 -0.411 3.342 3.960 -0.345 0.000 0.270 34 G C 0.595 175.257 174.900 -0.397 0.000 1.011 34 G CA 0.857 45.807 45.100 -0.251 0.000 0.762 34 G HN 0.269 8.546 8.290 0.003 0.015 0.511 35 F N -1.905 118.016 119.950 -0.048 0.000 2.622 35 F HA 0.195 4.806 4.527 -0.133 -0.164 0.288 35 F C -0.394 175.409 175.800 0.005 0.000 1.120 35 F CA 1.623 59.595 58.000 -0.047 0.000 1.423 35 F CB 1.426 40.434 39.000 0.012 0.000 1.127 35 F HN -0.412 7.813 8.300 0.159 0.170 0.588 36 V N -3.669 116.353 119.914 0.180 0.000 2.881 36 V HA 0.191 4.396 4.120 0.142 0.000 0.316 36 V C -1.099 175.030 176.094 0.059 0.000 1.070 36 V CA -1.315 61.061 62.300 0.127 0.000 0.976 36 V CB 2.903 34.799 31.823 0.123 0.000 1.038 36 V HN 0.065 8.360 8.190 0.175 0.000 0.446 37 c N 2.928 121.542 118.600 0.023 0.000 2.498 37 c HA 0.284 4.819 4.570 -0.058 0.000 0.316 37 c C -0.745 173.257 174.090 -0.148 0.000 1.209 37 c CA -1.210 55.079 56.329 -0.067 0.000 1.518 37 c CB 1.227 43.684 42.510 -0.089 0.000 2.147 37 c HN 0.438 8.700 8.230 0.054 0.000 0.483 38 K N 4.520 124.789 120.400 -0.217 0.000 2.508 38 K HA 0.399 4.601 4.320 -0.197 0.000 0.260 38 K C -1.959 174.520 176.600 -0.203 0.000 0.949 38 K CA -1.105 55.049 56.287 -0.223 0.000 0.834 38 K CB 4.584 36.962 32.500 -0.204 0.000 1.365 38 K HN 0.049 8.151 8.250 -0.246 0.000 0.437 39 c N -0.374 118.209 118.600 -0.028 0.000 2.562 39 c HA 0.530 5.176 4.570 0.127 0.000 0.332 39 c C -0.761 173.602 174.090 0.455 0.000 1.201 39 c CA -1.129 55.309 56.329 0.183 0.000 1.803 39 c CB 1.362 43.912 42.510 0.065 0.000 2.328 39 c HN 0.426 8.647 8.230 -0.014 0.000 0.500 40 Y N 0.000 120.447 120.300 0.245 0.000 2.660 40 Y HA 0.000 4.434 4.550 -0.193 0.000 0.201 40 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 40 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 40 Y HN 0.000 8.379 8.280 0.165 0.000 0.758