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 1zfd_1_A DATA FIRST_RESID 39 DATA SEQUENCE DRPYSCDHPG CDKAFVRNHD LIRHKKSHQE KA 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 39 D HA 0.000 4.641 4.640 0.001 0.000 0.175 39 D C 0.000 176.300 176.300 -0.000 0.000 2.045 39 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 39 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 40 R N -0.872 119.641 120.500 0.021 0.000 3.059 40 R HA -0.299 4.206 4.340 0.088 -0.113 0.251 40 R C -2.286 174.018 176.300 0.007 0.000 0.886 40 R CA -0.044 56.083 56.100 0.044 0.000 0.634 40 R CB -1.490 28.825 30.300 0.026 0.000 1.282 40 R HN 0.063 8.350 8.270 0.030 0.000 0.487 41 P HA -0.152 4.138 4.420 -0.217 0.000 0.226 41 P C -0.899 176.072 177.300 -0.548 0.000 1.146 41 P CA 0.689 63.621 63.100 -0.280 0.000 0.773 41 P CB 0.428 31.931 31.700 -0.329 0.000 0.772 42 Y N -1.182 119.157 120.300 0.065 0.000 2.748 42 Y HA 0.143 4.730 4.550 0.062 0.000 0.359 42 Y C -1.888 174.085 175.900 0.122 0.000 1.030 42 Y CA -1.292 56.859 58.100 0.085 0.000 1.169 42 Y CB -0.201 38.316 38.460 0.095 0.000 1.127 42 Y HN -0.831 7.450 8.280 0.149 0.088 0.644 43 S N 2.260 118.050 115.700 0.150 0.000 2.468 43 S HA 0.114 4.666 4.470 0.137 0.000 0.190 43 S C 0.044 174.722 174.600 0.129 0.000 1.445 43 S CA -1.809 56.464 58.200 0.121 0.000 1.084 43 S CB -1.007 62.223 63.200 0.050 0.000 1.175 43 S HN -0.108 8.242 8.310 0.068 0.000 0.484 44 C N 5.653 125.067 119.300 0.191 0.000 2.608 44 C HA -0.180 4.387 4.460 0.180 0.000 0.407 44 C C -0.104 174.985 174.990 0.165 0.000 1.322 44 C CA 0.588 59.729 59.018 0.205 0.000 1.778 44 C CB 0.236 28.168 27.740 0.320 0.000 2.654 44 C HN 0.357 8.739 8.230 0.252 0.000 0.622 45 D N 4.482 124.963 120.400 0.134 0.000 2.945 45 D HA 0.077 4.768 4.640 0.085 0.000 0.366 45 D C -1.402 174.924 176.300 0.042 0.000 1.352 45 D CA -0.495 53.553 54.000 0.079 0.000 0.810 45 D CB -0.125 40.700 40.800 0.041 0.000 1.170 45 D HN 0.176 8.626 8.370 0.134 0.000 0.461 46 H N 1.583 120.611 119.070 -0.070 0.000 2.525 46 H HA 0.283 4.731 4.556 -0.180 0.000 0.339 46 H C -1.843 173.385 175.328 -0.167 0.000 1.109 46 H CA -1.831 54.064 56.048 -0.255 0.000 1.352 46 H CB 0.913 30.156 29.762 -0.866 0.000 1.461 46 H HN -0.630 7.758 8.280 0.181 0.000 0.533 47 P HA 0.021 4.321 4.420 -0.200 0.000 0.262 47 P C -0.590 176.594 177.300 -0.193 0.000 1.199 47 P CA 0.746 63.602 63.100 -0.407 0.000 0.763 47 P CB 0.184 31.648 31.700 -0.394 0.000 0.790 48 G N 1.638 110.444 108.800 0.010 0.000 2.141 48 G HA2 -0.321 3.692 3.960 0.087 0.000 0.242 48 G HA3 -0.321 3.732 3.960 0.154 0.000 0.242 48 G C -0.574 174.478 174.900 0.254 0.000 0.982 48 G CA -0.144 45.035 45.100 0.131 0.000 0.662 48 G HN 0.273 8.557 8.290 -0.010 0.000 0.527 49 C N 0.360 119.825 119.300 0.274 0.000 2.362 49 C HA 0.176 4.924 4.460 0.479 0.000 0.363 49 C C -1.254 173.862 174.990 0.209 0.000 1.220 49 C CA -0.754 58.486 59.018 0.371 0.000 2.379 49 C CB 0.981 28.977 27.740 0.427 0.000 2.351 49 C HN -0.148 8.142 8.230 0.174 0.044 0.582 50 D N -0.603 119.914 120.400 0.195 0.000 3.964 50 D HA -0.030 4.645 4.640 0.059 0.000 0.269 50 D C -1.908 174.403 176.300 0.018 0.000 1.500 50 D CA -0.315 53.735 54.000 0.083 0.000 0.770 50 D CB -1.152 39.688 40.800 0.066 0.000 1.356 50 D HN 0.004 8.539 8.370 0.275 0.000 0.755 51 K N 0.763 121.154 120.400 -0.015 0.000 2.690 51 K HA 0.222 4.376 4.320 -0.278 0.000 0.243 51 K C -1.651 174.540 176.600 -0.682 0.000 0.982 51 K CA -0.316 55.800 56.287 -0.284 0.000 0.955 51 K CB 1.528 33.959 32.500 -0.115 0.000 1.185 51 K HN -0.639 7.655 8.250 0.074 0.000 0.467 52 A N 3.390 125.847 122.820 -0.605 0.000 2.296 52 A HA -0.047 4.098 4.320 -0.291 0.000 0.264 52 A C -0.961 176.017 177.584 -1.010 0.000 1.097 52 A CA 0.085 51.806 52.037 -0.526 0.000 0.811 52 A CB 1.265 20.122 19.000 -0.239 0.000 1.072 52 A HN 0.111 8.008 8.150 -0.422 0.000 0.495 53 F N -4.021 115.914 119.950 -0.025 0.000 2.662 53 F HA 0.180 4.696 4.527 -0.019 0.000 0.312 53 F C -1.010 174.843 175.800 0.089 0.000 1.113 53 F CA -0.453 57.547 58.000 0.000 0.000 0.951 53 F CB 4.264 43.239 39.000 -0.042 0.000 1.344 53 F HN -0.571 7.745 8.300 0.026 0.000 0.462 54 V N -0.438 119.653 119.914 0.295 0.000 3.371 54 V HA 0.017 4.302 4.120 0.275 0.000 0.246 54 V C -0.253 176.019 176.094 0.296 0.000 1.303 54 V CA 0.591 63.045 62.300 0.258 0.000 1.156 54 V CB 0.952 32.863 31.823 0.147 0.000 0.929 54 V HN 0.314 8.683 8.190 0.299 0.000 0.459 55 R N -0.431 120.151 120.500 0.136 0.000 2.531 55 R HA 0.082 4.448 4.340 0.043 0.000 0.260 55 R C 0.111 176.003 176.300 -0.680 0.000 1.144 55 R CA -0.618 55.448 56.100 -0.056 0.000 1.171 55 R CB 0.983 31.298 30.300 0.024 0.000 1.199 55 R HN -0.610 7.757 8.270 0.161 0.000 0.594 56 N N -0.249 118.032 118.700 -0.698 0.000 2.319 56 N HA -0.137 3.010 4.740 -2.655 0.000 0.189 56 N C 1.833 177.012 175.510 -0.552 0.000 1.042 56 N CA 2.640 55.016 53.050 -1.123 0.000 0.879 56 N CB 0.005 38.246 38.487 -0.410 0.000 1.052 56 N HN 0.371 8.579 8.380 -0.286 0.000 0.446 57 H N -0.778 118.091 119.070 -0.335 0.000 2.362 57 H HA -0.304 4.139 4.556 -0.189 0.000 0.294 57 H C 1.343 176.506 175.328 -0.275 0.000 1.113 57 H CA 4.142 60.053 56.048 -0.228 0.000 1.253 57 H CB -0.951 28.723 29.762 -0.146 0.000 1.363 57 H HN 0.353 8.601 8.280 -0.053 0.000 0.494 58 D N 0.063 119.899 120.400 -0.940 0.000 2.106 58 D HA -0.324 3.608 4.640 -1.181 0.000 0.191 58 D C 2.388 178.132 176.300 -0.927 0.000 0.997 58 D CA 3.597 57.004 54.000 -0.989 0.000 0.834 58 D CB -0.722 39.725 40.800 -0.589 0.000 0.956 58 D HN 0.304 8.392 8.370 -0.453 0.011 0.448 59 L N -1.372 119.390 121.223 -0.769 0.000 2.131 59 L HA -0.236 3.700 4.340 -0.673 0.000 0.210 59 L C 1.688 178.395 176.870 -0.272 0.000 1.092 59 L CA 3.197 57.738 54.840 -0.497 0.000 0.759 59 L CB -0.622 41.327 42.059 -0.183 0.000 0.903 59 L HN -0.307 7.417 8.230 -0.713 0.078 0.435 60 I N -0.757 119.642 120.570 -0.286 0.000 2.286 60 I HA -0.476 3.636 4.170 -0.097 0.000 0.245 60 I C 2.169 178.177 176.117 -0.181 0.000 1.104 60 I CA 3.692 64.893 61.300 -0.166 0.000 1.397 60 I CB -0.419 37.506 38.000 -0.126 0.000 1.072 60 I HN -0.925 6.925 8.210 -0.371 0.137 0.417 61 R N -2.717 117.619 120.500 -0.275 0.000 2.193 61 R HA -0.220 4.029 4.340 -0.152 0.000 0.213 61 R C 1.648 177.813 176.300 -0.226 0.000 1.055 61 R CA 1.645 57.610 56.100 -0.225 0.000 0.995 61 R CB -0.589 29.554 30.300 -0.262 0.000 0.893 61 R HN 0.453 8.482 8.270 -0.401 0.000 0.459 62 H N -0.709 118.128 119.070 -0.387 0.000 2.431 62 H HA 0.075 4.478 4.556 -0.255 0.000 0.295 62 H C 1.971 177.165 175.328 -0.225 0.000 1.038 62 H CA 2.548 58.393 56.048 -0.338 0.000 1.360 62 H CB 0.986 30.374 29.762 -0.623 0.000 1.433 62 H HN 0.137 7.990 8.280 -0.330 0.228 0.536 63 K N 0.857 121.202 120.400 -0.092 0.000 2.057 63 K HA -0.240 4.175 4.320 0.159 0.000 0.207 63 K C 2.077 178.616 176.600 -0.101 0.000 1.049 63 K CA 3.091 59.382 56.287 0.007 0.000 0.931 63 K CB -0.114 32.429 32.500 0.071 0.000 0.714 63 K HN 0.233 8.327 8.250 -0.059 0.120 0.440 64 K N -2.999 117.328 120.400 -0.123 0.000 2.442 64 K HA -0.247 4.032 4.320 -0.069 0.000 0.198 64 K C 1.134 177.638 176.600 -0.160 0.000 1.044 64 K CA 2.308 58.530 56.287 -0.108 0.000 0.948 64 K CB -0.465 31.981 32.500 -0.091 0.000 0.762 64 K HN -0.580 7.597 8.250 -0.122 0.000 0.472 65 S N -1.782 113.749 115.700 -0.281 0.000 2.395 65 S HA -0.149 4.189 4.470 -0.221 0.000 0.225 65 S C 1.121 175.515 174.600 -0.343 0.000 1.027 65 S CA 2.324 60.325 58.200 -0.332 0.000 0.965 65 S CB -0.046 62.865 63.200 -0.482 0.000 0.812 65 S HN -0.440 7.454 8.310 -0.343 0.210 0.482 66 H N -0.237 118.628 119.070 -0.342 0.000 2.557 66 H HA -0.066 4.247 4.556 -0.404 0.000 0.287 66 H C 0.347 175.531 175.328 -0.239 0.000 1.043 66 H CA 1.854 57.645 56.048 -0.428 0.000 1.226 66 H CB -0.357 28.930 29.762 -0.792 0.000 1.361 66 H HN -0.358 7.539 8.280 -0.481 0.094 0.592 67 Q N -0.986 118.769 119.800 -0.074 0.000 2.103 67 Q HA -0.039 4.298 4.340 -0.004 0.000 0.193 67 Q C -0.456 175.524 176.000 -0.033 0.000 0.986 67 Q CA 0.266 56.050 55.803 -0.033 0.000 0.834 67 Q CB 1.596 30.314 28.738 -0.034 0.000 0.915 67 Q HN -0.681 7.303 8.270 -0.117 0.215 0.483 68 E N -2.318 117.851 120.200 -0.051 0.000 8.683 68 E HA -0.322 4.000 4.350 -0.046 0.000 0.467 68 E C -1.541 175.046 176.600 -0.021 0.000 1.143 68 E CA 0.819 57.194 56.400 -0.041 0.000 1.985 68 E CB 0.163 29.838 29.700 -0.041 0.000 1.008 68 E HN -0.180 8.141 8.360 -0.066 0.000 0.308 69 K N 0.708 121.097 120.400 -0.018 0.000 2.761 69 K HA 0.355 4.669 4.320 -0.009 0.000 0.286 69 K C -1.014 175.583 176.600 -0.005 0.000 1.019 69 K CA 0.656 56.937 56.287 -0.011 0.000 1.070 69 K CB 0.797 33.291 32.500 -0.011 0.000 1.387 69 K HN 0.481 8.718 8.250 -0.022 0.000 0.509 70 A N 0.000 122.818 122.820 -0.003 0.000 0.000 70 A HA 0.000 4.320 4.320 0.000 0.000 0.000 70 A CA 0.000 52.037 52.037 0.000 0.000 0.000 70 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 70 A HN 0.000 8.148 8.150 -0.004 0.000 0.000