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 1z6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRRRSVQWc AVSQPEATKc FQWQRNMRKV RGPPVScIKR DSPIQcIQA 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 3.998 3.960 0.063 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.136 45.100 0.059 0.000 0.502 2 R N -1.770 118.754 120.500 0.040 0.000 2.526 2 R HA 0.273 4.633 4.340 0.033 0.000 0.346 2 R C 0.021 176.335 176.300 0.023 0.000 0.926 2 R CA -0.430 55.688 56.100 0.030 0.000 1.147 2 R CB 1.072 31.386 30.300 0.024 0.000 1.629 2 R HN 0.053 8.346 8.270 0.038 0.000 0.516 3 R N 0.405 120.918 120.500 0.022 0.000 1.730 3 R HA 0.287 4.630 4.340 0.006 0.000 0.132 3 R C 0.513 176.810 176.300 -0.006 0.000 2.109 3 R CA 0.198 56.303 56.100 0.009 0.000 1.772 3 R CB 0.092 30.398 30.300 0.009 0.000 1.311 3 R HN -0.284 8.005 8.270 0.031 0.000 0.482 4 R N -1.416 119.072 120.500 -0.020 0.000 2.531 4 R HA 0.245 4.533 4.340 -0.088 0.000 0.316 4 R C -0.116 176.122 176.300 -0.102 0.000 0.955 4 R CA -0.548 55.506 56.100 -0.076 0.000 1.120 4 R CB 0.787 31.035 30.300 -0.087 0.000 1.361 4 R HN 0.024 8.291 8.270 -0.005 0.000 0.534 5 R N -2.066 118.444 120.500 0.017 0.000 3.298 5 R HA 0.089 4.527 4.340 0.165 0.000 0.249 5 R C -0.155 176.340 176.300 0.325 0.000 1.563 5 R CA 0.417 56.611 56.100 0.156 0.000 1.378 5 R CB -2.080 28.311 30.300 0.152 0.000 1.250 5 R HN -0.092 8.196 8.270 0.030 0.000 0.580 6 S N -3.053 112.736 115.700 0.148 0.000 2.684 6 S HA 0.044 4.865 4.470 0.586 0.000 0.268 6 S C -0.447 174.324 174.600 0.285 0.000 1.075 6 S CA -0.190 58.211 58.200 0.336 0.000 1.184 6 S CB 1.715 65.015 63.200 0.167 0.000 1.129 6 S HN -0.473 7.637 8.310 -0.101 0.139 0.630 7 V N 1.623 121.177 119.914 -0.601 0.000 3.119 7 V HA 0.175 4.053 4.120 -0.589 -0.112 0.245 7 V C -1.925 173.001 176.094 -1.947 0.000 1.598 7 V CA 0.193 61.921 62.300 -0.954 0.000 1.116 7 V CB 2.569 34.228 31.823 -0.274 0.000 0.981 7 V HN -0.591 7.197 8.190 -0.670 0.000 0.430 8 Q N 1.989 121.025 119.800 -1.275 0.000 2.563 8 Q HA 0.163 4.049 4.340 -0.756 0.000 0.232 8 Q C -1.357 174.361 176.000 -0.469 0.000 1.106 8 Q CA -0.819 54.522 55.803 -0.770 0.000 0.913 8 Q CB -0.701 27.830 28.738 -0.344 0.000 1.175 8 Q HN -0.089 7.662 8.270 -0.865 0.000 0.540 9 W N 0.384 121.703 121.300 0.031 0.000 4.484 9 W HA 0.222 4.893 4.660 0.019 0.000 0.251 9 W C -1.287 175.243 176.519 0.017 0.000 3.470 9 W CA -0.429 56.928 57.345 0.022 0.000 1.142 9 W CB -0.823 28.650 29.460 0.020 0.000 2.115 9 W HN -0.559 7.396 8.180 -0.375 0.000 0.350 10 c N 0.969 119.964 118.600 0.659 0.000 2.460 10 c HA -0.161 4.515 4.570 0.177 0.000 0.291 10 c C 0.505 174.809 174.090 0.358 0.000 1.493 10 c CA -0.246 56.240 56.329 0.260 0.000 1.748 10 c CB -1.424 41.038 42.510 -0.080 0.000 1.656 10 c HN -0.218 8.333 8.230 0.535 0.000 0.576 11 A N -0.511 122.692 122.820 0.640 0.000 3.051 11 A HA -0.216 4.347 4.320 0.404 0.000 0.275 11 A C -0.655 177.039 177.584 0.182 0.000 1.900 11 A CA 0.953 53.223 52.037 0.388 0.000 1.496 11 A CB -1.610 17.515 19.000 0.208 0.000 1.013 11 A HN -0.332 8.369 8.150 1.014 0.058 0.611 12 V N 1.770 121.770 119.914 0.145 0.000 2.453 12 V HA -0.253 3.914 4.120 0.078 0.000 0.247 12 V C 0.001 176.134 176.094 0.064 0.000 1.048 12 V CA 1.467 63.819 62.300 0.086 0.000 1.049 12 V CB 0.801 32.663 31.823 0.066 0.000 0.672 12 V HN -0.109 8.133 8.190 0.156 0.042 0.457 13 S N -1.953 113.790 115.700 0.071 0.000 2.433 13 S HA 0.262 4.756 4.470 0.039 0.000 0.310 13 S C -0.666 173.969 174.600 0.058 0.000 1.097 13 S CA -0.779 57.452 58.200 0.052 0.000 1.103 13 S CB 0.923 64.149 63.200 0.043 0.000 0.992 13 S HN -0.063 8.302 8.310 0.092 0.000 0.469 14 Q N 5.351 125.175 119.800 0.039 0.000 2.402 14 Q HA 0.207 4.576 4.340 0.048 0.000 0.206 14 Q C -0.933 175.088 176.000 0.036 0.000 0.919 14 Q CA 2.534 58.357 55.803 0.035 0.000 0.923 14 Q CB -1.229 27.515 28.738 0.011 0.000 1.048 14 Q HN 0.559 8.846 8.270 0.029 0.000 0.515 15 P HA -0.217 4.218 4.420 0.025 0.000 0.222 15 P C -0.392 176.923 177.300 0.025 0.000 1.142 15 P CA 2.507 65.622 63.100 0.024 0.000 0.788 15 P CB -0.098 31.612 31.700 0.017 0.000 0.767 16 E N -5.778 114.442 120.200 0.033 0.000 2.290 16 E HA -0.158 4.193 4.350 0.002 0.000 0.197 16 E C 1.382 178.018 176.600 0.061 0.000 0.948 16 E CA 1.577 57.994 56.400 0.028 0.000 0.895 16 E CB 0.243 29.960 29.700 0.028 0.000 0.865 16 E HN -0.169 8.150 8.360 0.040 0.065 0.486 17 A N 0.168 123.040 122.820 0.086 0.000 1.826 17 A HA -0.074 4.335 4.320 0.149 0.000 0.214 17 A C 1.250 178.933 177.584 0.166 0.000 1.212 17 A CA 2.576 54.688 52.037 0.126 0.000 0.605 17 A CB -0.440 18.618 19.000 0.095 0.000 0.861 17 A HN -0.593 7.495 8.150 0.073 0.106 0.447 18 T N -0.959 113.659 114.554 0.107 0.000 2.624 18 T HA -0.427 3.976 4.350 0.088 0.000 0.268 18 T C 1.969 176.779 174.700 0.182 0.000 1.041 18 T CA 3.405 65.569 62.100 0.106 0.000 1.159 18 T CB -0.464 68.426 68.868 0.037 0.000 0.863 18 T HN -0.125 8.054 8.240 0.066 0.100 0.434 19 K N 1.557 122.039 120.400 0.137 0.000 2.000 19 K HA -0.306 4.130 4.320 0.193 0.000 0.218 19 K C 2.052 178.794 176.600 0.237 0.000 1.053 19 K CA 2.997 59.379 56.287 0.160 0.000 0.946 19 K CB -0.310 32.226 32.500 0.060 0.000 0.723 19 K HN -0.377 7.930 8.250 0.094 0.000 0.446 20 c N -1.707 116.981 118.600 0.147 0.000 2.479 20 c HA -0.168 4.478 4.570 0.126 0.000 0.292 20 c C 0.646 174.888 174.090 0.254 0.000 1.497 20 c CA 2.237 58.655 56.329 0.149 0.000 1.714 20 c CB -2.982 39.552 42.510 0.039 0.000 1.610 20 c HN -0.496 7.792 8.230 0.096 0.000 0.589 21 F N -0.186 119.860 119.950 0.160 0.000 2.640 21 F HA 0.151 4.748 4.527 0.116 0.000 0.285 21 F C 0.129 175.996 175.800 0.111 0.000 1.031 21 F CA 1.540 59.608 58.000 0.113 0.000 1.240 21 F CB 2.195 41.224 39.000 0.049 0.000 1.011 21 F HN -0.020 8.230 8.300 0.377 0.276 0.656 22 Q N -1.333 118.700 119.800 0.388 0.000 2.200 22 Q HA -0.094 4.381 4.340 0.224 0.000 0.197 22 Q C 1.745 177.879 176.000 0.223 0.000 0.953 22 Q CA 2.367 58.318 55.803 0.246 0.000 0.851 22 Q CB 0.635 29.470 28.738 0.162 0.000 0.938 22 Q HN 0.615 8.903 8.270 0.367 0.203 0.488 23 W N 2.005 123.351 121.300 0.076 0.000 2.321 23 W HA -0.456 4.227 4.660 0.039 0.000 0.306 23 W C 1.652 178.195 176.519 0.039 0.000 1.217 23 W CA 3.942 61.315 57.345 0.048 0.000 1.257 23 W CB -0.082 29.402 29.460 0.041 0.000 1.145 23 W HN 0.561 8.891 8.180 0.429 0.107 0.509 24 Q N -3.231 116.745 119.800 0.294 0.000 2.226 24 Q HA -0.285 3.822 4.340 -0.389 0.000 0.204 24 Q C 1.971 177.875 176.000 -0.161 0.000 0.975 24 Q CA 2.690 58.490 55.803 -0.005 0.000 0.866 24 Q CB -0.533 28.317 28.738 0.187 0.000 0.915 24 Q HN -0.292 8.303 8.270 0.551 0.005 0.440 25 R N -2.499 117.970 120.500 -0.052 0.000 2.189 25 R HA -0.031 4.274 4.340 -0.059 0.000 0.203 25 R C 1.991 178.223 176.300 -0.114 0.000 1.012 25 R CA 1.528 57.600 56.100 -0.048 0.000 1.015 25 R CB 0.590 30.918 30.300 0.046 0.000 0.938 25 R HN -0.277 7.840 8.270 0.051 0.184 0.472 26 N N 0.784 119.388 118.700 -0.160 0.000 2.395 26 N HA -0.044 4.629 4.740 -0.112 0.000 0.175 26 N C 0.945 176.276 175.510 -0.299 0.000 1.029 26 N CA 2.686 55.632 53.050 -0.174 0.000 0.897 26 N CB 0.771 39.192 38.487 -0.110 0.000 0.991 26 N HN 0.108 8.193 8.380 -0.145 0.208 0.441 27 M N -0.289 118.976 119.600 -0.559 0.000 2.700 27 M HA -0.147 4.098 4.480 -0.575 -0.110 0.249 27 M C -0.799 175.277 176.300 -0.374 0.000 1.082 27 M CA 1.589 56.479 55.300 -0.683 0.000 1.077 27 M CB -0.593 31.162 32.600 -1.409 0.000 1.477 27 M HN 0.515 8.293 8.290 -0.630 0.134 0.529 28 R N -2.871 117.475 120.500 -0.256 0.000 2.156 28 R HA -0.077 4.170 4.340 -0.155 0.000 0.207 28 R C 0.910 177.141 176.300 -0.115 0.000 1.040 28 R CA 1.723 57.728 56.100 -0.158 0.000 1.013 28 R CB -0.260 29.970 30.300 -0.118 0.000 0.931 28 R HN -0.401 7.584 8.270 -0.252 0.133 0.465 29 K N -1.172 119.161 120.400 -0.113 0.000 2.306 29 K HA 0.091 4.373 4.320 -0.064 0.000 0.200 29 K C 1.001 177.557 176.600 -0.074 0.000 1.083 29 K CA 1.199 57.440 56.287 -0.077 0.000 0.959 29 K CB 1.828 34.292 32.500 -0.059 0.000 0.994 29 K HN -0.211 7.854 8.250 -0.137 0.103 0.492 30 V N -2.699 117.158 119.914 -0.095 0.000 3.263 30 V HA -0.005 4.087 4.120 -0.046 0.000 0.208 30 V C -0.053 175.991 176.094 -0.083 0.000 1.184 30 V CA -0.834 61.424 62.300 -0.071 0.000 1.341 30 V CB 0.173 31.964 31.823 -0.053 0.000 1.238 30 V HN -0.172 7.943 8.190 -0.125 0.000 0.504 31 R N 0.623 121.055 120.500 -0.114 0.000 2.644 31 R HA -0.193 4.161 4.340 0.023 0.000 0.265 31 R C 0.756 176.987 176.300 -0.115 0.000 0.985 31 R CA 0.997 57.047 56.100 -0.085 0.000 1.097 31 R CB 0.216 30.412 30.300 -0.173 0.000 0.931 31 R HN -0.174 8.020 8.270 -0.128 0.000 0.419 32 G N 2.260 111.059 108.800 -0.002 0.000 2.944 32 G HA2 0.079 4.003 3.960 -0.060 0.000 0.223 32 G HA3 0.079 4.046 3.960 0.011 0.000 0.223 32 G C -1.762 173.177 174.900 0.066 0.000 1.071 32 G CA 0.169 45.267 45.100 -0.003 0.000 0.806 32 G HN 0.343 8.675 8.290 0.070 0.000 0.538 33 P HA 0.356 4.873 4.420 0.162 0.000 0.274 33 P C -2.411 175.122 177.300 0.389 0.000 1.237 33 P CA -2.280 60.978 63.100 0.264 0.000 0.793 33 P CB 0.081 31.957 31.700 0.294 0.000 0.977 34 P HA 0.171 4.792 4.420 0.335 0.000 0.298 34 P C -1.608 175.860 177.300 0.280 0.000 1.365 34 P CA -0.623 62.653 63.100 0.294 0.000 0.835 34 P CB 1.025 32.807 31.700 0.137 0.000 0.948 35 V N 4.368 124.532 119.914 0.416 0.000 2.538 35 V HA 0.106 4.233 4.120 0.011 0.000 0.265 35 V C -1.055 175.115 176.094 0.127 0.000 0.977 35 V CA -0.467 61.859 62.300 0.042 0.000 0.852 35 V CB 0.925 32.434 31.823 -0.523 0.000 1.058 35 V HN 0.100 8.775 8.190 0.808 0.000 0.462 36 S N 6.357 122.113 115.700 0.093 0.000 2.464 36 S HA 0.184 4.710 4.470 0.092 0.000 0.313 36 S C -1.084 173.532 174.600 0.026 0.000 1.078 36 S CA -0.291 57.948 58.200 0.066 0.000 1.096 36 S CB -0.757 62.470 63.200 0.045 0.000 1.032 36 S HN 0.020 8.374 8.310 0.073 0.000 0.498 37 c N 3.426 122.038 118.600 0.019 0.000 3.418 37 c HA 0.442 5.042 4.570 0.050 0.000 0.238 37 c C -1.162 172.976 174.090 0.081 0.000 1.205 37 c CA -2.157 54.194 56.329 0.037 0.000 1.376 37 c CB -0.583 41.929 42.510 0.002 0.000 1.826 37 c HN -0.048 8.196 8.230 0.023 0.000 0.513 38 I N -2.531 118.099 120.570 0.100 0.000 4.505 38 I HA 0.112 4.408 4.170 0.210 0.000 0.294 38 I C 0.060 176.307 176.117 0.218 0.000 1.144 38 I CA 0.873 62.257 61.300 0.140 0.000 1.325 38 I CB 1.471 39.483 38.000 0.019 0.000 1.663 38 I HN -0.266 7.989 8.210 0.075 0.000 0.454 39 K N -1.476 119.014 120.400 0.151 0.000 2.487 39 K HA -0.084 4.438 4.320 0.223 -0.069 0.192 39 K C -0.935 175.943 176.600 0.464 0.000 1.027 39 K CA 0.671 57.109 56.287 0.251 0.000 1.054 39 K CB 0.036 32.593 32.500 0.094 0.000 0.824 39 K HN 0.147 8.425 8.250 0.047 0.000 0.510 40 R N -0.928 119.796 120.500 0.372 0.000 2.604 40 R HA 0.081 4.507 4.340 0.144 0.000 0.287 40 R C -1.438 174.901 176.300 0.065 0.000 0.970 40 R CA -0.941 55.271 56.100 0.187 0.000 0.946 40 R CB 1.668 32.015 30.300 0.078 0.000 1.127 40 R HN -0.514 7.940 8.270 0.307 -0.000 0.473 41 D N -2.748 117.494 120.400 -0.263 0.000 2.914 41 D HA -0.007 4.448 4.640 -0.308 0.000 0.349 41 D C -0.076 176.031 176.300 -0.321 0.000 1.540 41 D CA -0.650 53.045 54.000 -0.507 0.000 0.778 41 D CB 0.788 40.742 40.800 -1.410 0.000 1.213 41 D HN 0.155 8.398 8.370 -0.211 0.000 0.451 42 S N 1.705 117.299 115.700 -0.176 0.000 2.586 42 S HA -0.111 4.280 4.470 -0.131 0.000 0.256 42 S C 0.256 174.786 174.600 -0.116 0.000 1.392 42 S CA 1.061 59.187 58.200 -0.125 0.000 0.983 42 S CB -0.441 62.715 63.200 -0.074 0.000 0.897 42 S HN -0.083 8.149 8.310 -0.129 0.000 0.566 43 P HA -0.058 4.314 4.420 -0.080 0.000 0.249 43 P C -1.614 175.652 177.300 -0.057 0.000 1.227 43 P CA 1.471 64.528 63.100 -0.071 0.000 0.753 43 P CB -0.364 31.303 31.700 -0.055 0.000 0.966 44 I N -7.962 112.573 120.570 -0.058 0.000 4.082 44 I HA 0.153 4.301 4.170 -0.036 0.000 0.337 44 I C -0.322 175.772 176.117 -0.038 0.000 1.352 44 I CA -0.138 61.137 61.300 -0.042 0.000 1.097 44 I CB -0.013 37.966 38.000 -0.035 0.000 1.048 44 I HN -0.463 7.534 8.210 -0.070 0.171 0.393 45 Q N -0.268 119.498 119.800 -0.056 0.000 2.361 45 Q HA 0.111 4.444 4.340 -0.012 0.000 0.182 45 Q C 0.999 176.965 176.000 -0.057 0.000 0.650 45 Q CA 1.839 57.618 55.803 -0.041 0.000 0.842 45 Q CB 0.925 29.642 28.738 -0.036 0.000 1.211 45 Q HN 0.006 8.072 8.270 -0.080 0.155 0.502 46 c N -0.271 118.250 118.600 -0.133 0.000 2.411 46 c HA -0.153 4.361 4.570 -0.095 0.000 0.279 46 c C -0.008 174.037 174.090 -0.075 0.000 1.288 46 c CA 0.988 57.236 56.329 -0.135 0.000 1.764 46 c CB 0.024 42.389 42.510 -0.242 0.000 1.974 46 c HN -0.237 7.880 8.230 -0.189 0.000 0.498 47 I N 1.297 121.826 120.570 -0.069 0.000 2.330 47 I HA 0.138 4.284 4.170 -0.039 0.000 0.286 47 I C -1.629 174.469 176.117 -0.032 0.000 1.025 47 I CA -1.563 59.709 61.300 -0.046 0.000 1.197 47 I CB -1.062 36.908 38.000 -0.050 0.000 1.358 47 I HN -0.433 7.701 8.210 -0.082 0.027 0.467 48 Q N 8.764 128.552 119.800 -0.020 0.000 2.360 48 Q HA 0.100 4.431 4.340 -0.015 0.000 0.254 48 Q C -1.480 174.513 176.000 -0.013 0.000 0.975 48 Q CA -0.418 55.377 55.803 -0.013 0.000 0.912 48 Q CB 0.212 28.947 28.738 -0.005 0.000 1.212 48 Q HN 0.369 8.628 8.270 -0.018 0.000 0.452 49 A N 0.000 122.812 122.820 -0.014 0.000 2.254 49 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 49 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 49 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 49 A HN 0.000 8.141 8.150 -0.016 0.000 0.486