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 2wdl_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.579 176.600 -0.035 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 3 V N 4.421 124.311 119.914 -0.040 0.000 2.531 3 V HA 0.620 4.740 4.120 0.000 0.000 0.301 3 V C -0.174 175.891 176.094 -0.049 0.000 1.034 3 V CA -0.741 61.521 62.300 -0.063 0.000 0.865 3 V CB 1.754 33.541 31.823 -0.061 0.000 0.995 3 V HN 0.453 nan 8.190 nan 0.000 0.424 4 R N 3.663 124.128 120.500 -0.058 0.000 2.870 4 R HA 0.885 5.225 4.340 0.000 0.000 0.262 4 R C 0.242 176.514 176.300 -0.045 0.000 1.112 4 R CA -0.232 55.842 56.100 -0.043 0.000 0.976 4 R CB 1.660 31.940 30.300 -0.034 0.000 1.261 4 R HN 0.467 nan 8.270 nan 0.000 0.453 5 A N 0.149 122.949 122.820 -0.034 0.000 2.115 5 A HA 0.130 4.450 4.320 0.000 0.000 0.211 5 A C 0.754 178.321 177.584 -0.028 0.000 1.169 5 A CA 0.774 52.793 52.037 -0.030 0.000 0.787 5 A CB 0.171 19.158 19.000 -0.022 0.000 0.858 5 A HN 0.499 nan 8.150 nan 0.000 0.474 6 S N 0.907 116.591 115.700 -0.028 0.000 2.406 6 S HA 0.491 4.961 4.470 0.000 0.000 0.224 6 S C -0.824 173.758 174.600 -0.030 0.000 1.426 6 S CA -0.434 57.751 58.200 -0.025 0.000 1.179 6 S CB 0.032 63.219 63.200 -0.021 0.000 1.042 6 S HN 0.129 nan 8.310 nan 0.000 0.479 7 V N 6.115 126.009 119.914 -0.034 0.000 2.432 7 V HA 0.471 4.591 4.120 0.000 0.000 0.271 7 V C 0.320 176.396 176.094 -0.031 0.000 1.046 7 V CA -0.254 62.023 62.300 -0.037 0.000 0.945 7 V CB 0.925 32.721 31.823 -0.046 0.000 0.992 7 V HN 0.679 nan 8.190 nan 0.000 0.471 8 K N 3.735 124.113 120.400 -0.038 0.000 2.395 8 K HA 0.627 4.947 4.320 0.000 0.000 0.245 8 K C -0.613 175.954 176.600 -0.056 0.000 1.017 8 K CA -1.157 55.106 56.287 -0.041 0.000 0.852 8 K CB 2.370 34.845 32.500 -0.043 0.000 1.311 8 K HN 0.512 nan 8.250 nan 0.000 0.452 9 R N 1.585 122.052 120.500 -0.054 0.000 2.248 9 R HA 0.237 4.577 4.340 0.000 0.000 0.328 9 R C 0.474 176.704 176.300 -0.118 0.000 1.067 9 R CA -0.013 56.047 56.100 -0.067 0.000 0.924 9 R CB -0.063 30.215 30.300 -0.038 0.000 1.013 9 R HN 0.501 nan 8.270 nan 0.000 0.454 10 I N 1.669 122.107 120.570 -0.220 0.000 3.812 10 I HA 0.104 4.274 4.170 0.000 0.000 0.319 10 I C 0.518 176.449 176.117 -0.310 0.000 1.353 10 I CA -0.091 60.982 61.300 -0.379 0.000 1.170 10 I CB -0.096 37.400 38.000 -0.840 0.000 1.057 10 I HN 0.612 nan 8.210 nan 0.000 0.411 11 C N 0.495 119.719 119.300 -0.127 0.000 2.986 11 C HA 0.014 4.474 4.460 0.000 0.000 0.326 11 C C 0.516 175.505 174.990 -0.002 0.000 1.335 11 C CA -0.386 58.618 59.018 -0.024 0.000 1.223 11 C CB 0.789 28.570 27.740 0.067 0.000 1.354 11 C HN 0.617 nan 8.230 nan 0.000 0.447 12 D N 0.734 121.144 120.400 0.017 0.000 2.289 12 D HA -0.037 4.603 4.640 0.000 0.000 0.207 12 D C 0.981 177.294 176.300 0.022 0.000 0.966 12 D CA 0.786 54.794 54.000 0.015 0.000 0.868 12 D CB -0.149 40.660 40.800 0.015 0.000 0.943 12 D HN 0.668 nan 8.370 nan 0.000 0.514 13 K N -0.062 120.360 120.400 0.037 0.000 2.522 13 K HA 0.140 4.460 4.320 0.000 0.000 0.194 13 K C 0.366 176.994 176.600 0.046 0.000 1.026 13 K CA -0.330 55.981 56.287 0.041 0.000 1.119 13 K CB 0.251 32.781 32.500 0.049 0.000 0.856 13 K HN 0.119 nan 8.250 nan 0.000 0.513 14 C N 1.026 120.350 119.300 0.039 0.000 2.396 14 C HA 0.371 4.831 4.460 0.000 0.000 0.359 14 C C 0.188 175.194 174.990 0.026 0.000 1.307 14 C CA -0.534 58.505 59.018 0.035 0.000 2.392 14 C CB 0.424 28.168 27.740 0.007 0.000 2.245 14 C HN 0.355 nan 8.230 nan 0.000 0.615 15 K N 0.290 120.707 120.400 0.029 0.000 2.561 15 K HA 0.446 4.766 4.320 0.000 0.000 0.254 15 K C -1.888 174.733 176.600 0.035 0.000 0.942 15 K CA -0.388 55.916 56.287 0.027 0.000 0.818 15 K CB 1.373 33.890 32.500 0.027 0.000 1.306 15 K HN 0.408 nan 8.250 nan 0.000 0.435 16 V N 5.757 125.690 119.914 0.031 0.000 2.356 16 V HA 0.273 4.393 4.120 0.000 0.000 0.258 16 V C -0.051 176.074 176.094 0.051 0.000 1.065 16 V CA -0.449 61.876 62.300 0.041 0.000 0.935 16 V CB 0.461 32.302 31.823 0.029 0.000 1.061 16 V HN 0.552 nan 8.190 nan 0.000 0.484 17 I N 5.826 126.441 120.570 0.075 0.000 2.330 17 I HA 0.363 4.533 4.170 0.000 0.000 0.286 17 I C 0.568 176.749 176.117 0.107 0.000 1.025 17 I CA -0.250 61.090 61.300 0.066 0.000 1.197 17 I CB 1.394 39.415 38.000 0.035 0.000 1.358 17 I HN 0.595 nan 8.210 nan 0.000 0.467 18 R N 8.209 128.761 120.500 0.086 0.000 2.593 18 R HA 0.313 4.653 4.340 0.000 0.000 0.282 18 R C -0.275 176.085 176.300 0.100 0.000 1.300 18 R CA -0.464 55.705 56.100 0.114 0.000 1.221 18 R CB 0.194 30.541 30.300 0.079 0.000 1.157 18 R HN 0.666 nan 8.270 nan 0.000 0.555 19 R N 2.218 122.786 120.500 0.113 0.000 2.534 19 R HA 0.309 4.649 4.340 0.000 0.000 0.301 19 R C -0.999 175.462 176.300 0.268 0.000 0.961 19 R CA -0.786 55.378 56.100 0.108 0.000 0.871 19 R CB 0.867 31.151 30.300 -0.026 0.000 1.170 19 R HN 0.614 nan 8.270 nan 0.000 0.446 20 H N 1.659 120.737 119.070 0.012 0.000 2.931 20 H HA -0.112 4.444 4.556 0.000 0.000 0.290 20 H C 1.217 176.593 175.328 0.081 0.000 1.264 20 H CA 1.315 57.390 56.048 0.045 0.000 1.140 20 H CB -1.605 28.191 29.762 0.056 0.000 1.343 20 H HN 1.238 nan 8.280 nan 0.000 0.403 21 G N -0.808 108.075 108.800 0.138 0.000 2.270 21 G HA2 -0.428 3.532 3.960 0.000 0.000 0.268 21 G HA3 -0.428 3.532 3.960 0.000 0.000 0.268 21 G C 0.676 175.653 174.900 0.128 0.000 0.982 21 G CA 0.822 45.984 45.100 0.103 0.000 0.628 21 G HN 0.661 nan 8.290 nan 0.000 0.544 22 R N -0.483 120.144 120.500 0.213 0.000 2.536 22 R HA 0.567 4.907 4.340 0.000 0.000 0.279 22 R C -0.183 176.265 176.300 0.246 0.000 1.001 22 R CA -0.626 55.591 56.100 0.194 0.000 1.027 22 R CB 1.895 32.331 30.300 0.226 0.000 1.096 22 R HN 0.077 nan 8.270 nan 0.000 0.502 23 V N 3.923 123.896 119.914 0.099 0.000 2.334 23 V HA 0.233 4.353 4.120 0.000 0.000 0.267 23 V C -0.605 175.521 176.094 0.054 0.000 1.040 23 V CA -0.445 61.920 62.300 0.109 0.000 0.866 23 V CB -0.209 31.635 31.823 0.035 0.000 1.019 23 V HN 0.563 nan 8.190 nan 0.000 0.468 24 Y N 3.382 123.685 120.300 0.006 0.000 2.612 24 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 24 Y C 0.276 176.177 175.900 0.001 0.000 1.227 24 Y CA -1.274 56.826 58.100 -0.000 0.000 1.356 24 Y CB 1.532 39.988 38.460 -0.008 0.000 1.534 24 Y HN 0.282 nan 8.280 nan 0.000 0.576 25 V N 2.024 122.050 119.914 0.186 0.000 2.739 25 V HA 0.289 4.409 4.120 0.000 0.000 0.293 25 V C -1.480 174.675 176.094 0.101 0.000 1.199 25 V CA -0.666 61.695 62.300 0.102 0.000 0.931 25 V CB 1.316 33.167 31.823 0.046 0.000 1.052 25 V HN 0.504 nan 8.190 nan 0.000 0.441 26 I N 3.608 124.228 120.570 0.083 0.000 2.797 26 I HA 0.959 5.129 4.170 0.000 0.000 0.307 26 I C 0.032 176.189 176.117 0.066 0.000 1.033 26 I CA -0.516 60.828 61.300 0.073 0.000 1.071 26 I CB 1.564 39.595 38.000 0.053 0.000 1.255 26 I HN 0.671 nan 8.210 nan 0.000 0.445 27 C N 1.810 121.151 119.300 0.070 0.000 3.311 27 C HA 0.454 4.914 4.460 0.000 0.000 0.366 27 C C 1.475 176.493 174.990 0.047 0.000 1.694 27 C CA -0.197 58.864 59.018 0.073 0.000 1.244 27 C CB 1.498 29.319 27.740 0.134 0.000 2.038 27 C HN 0.952 nan 8.230 nan 0.000 0.436 28 E N 1.104 121.328 120.200 0.040 0.000 2.028 28 E HA -0.067 4.283 4.350 0.000 0.000 0.190 28 E C 0.259 176.858 176.600 -0.002 0.000 0.984 28 E CA 1.269 57.679 56.400 0.017 0.000 0.800 28 E CB -0.307 29.401 29.700 0.014 0.000 0.758 28 E HN 0.780 nan 8.360 nan 0.000 0.448 29 N N 1.181 119.867 118.700 -0.023 0.000 2.472 29 N HA 0.069 4.809 4.740 0.000 0.000 0.277 29 N C -1.891 173.587 175.510 -0.054 0.000 1.081 29 N CA -1.245 51.765 53.050 -0.067 0.000 0.973 29 N CB 0.995 39.392 38.487 -0.150 0.000 1.105 29 N HN -0.140 nan 8.380 nan 0.000 0.470 30 P HA -0.164 nan 4.420 nan 0.000 0.228 30 P C 0.343 177.634 177.300 -0.015 0.000 1.151 30 P CA 1.060 64.153 63.100 -0.012 0.000 0.770 30 P CB 0.277 31.971 31.700 -0.010 0.000 0.786 31 K N -0.929 119.429 120.400 -0.070 0.000 2.288 31 K HA -0.083 4.237 4.320 0.000 0.000 0.201 31 K C 1.391 178.006 176.600 0.025 0.000 1.048 31 K CA 0.813 57.058 56.287 -0.070 0.000 0.956 31 K CB -0.355 32.047 32.500 -0.163 0.000 0.746 31 K HN 0.464 nan 8.250 nan 0.000 0.461 32 H N -0.426 118.648 119.070 0.006 0.000 2.505 32 H HA 0.121 4.677 4.556 0.000 0.000 0.289 32 H C -0.407 174.928 175.328 0.012 0.000 1.052 32 H CA -0.418 55.635 56.048 0.007 0.000 1.156 32 H CB 0.516 30.283 29.762 0.008 0.000 1.507 32 H HN -0.135 nan 8.280 nan 0.000 0.548 33 K N 2.216 122.688 120.400 0.120 0.000 2.310 33 K HA 0.102 4.422 4.320 0.000 0.000 0.290 33 K C -0.668 175.967 176.600 0.059 0.000 1.077 33 K CA -0.107 56.232 56.287 0.086 0.000 0.922 33 K CB 0.433 32.973 32.500 0.067 0.000 1.057 33 K HN 0.301 nan 8.250 nan 0.000 0.479 34 Q N 3.070 122.896 119.800 0.044 0.000 2.375 34 Q HA 0.405 4.745 4.340 0.000 0.000 0.271 34 Q C -1.043 174.905 176.000 -0.087 0.000 1.074 34 Q CA -1.031 54.764 55.803 -0.013 0.000 0.808 34 Q CB 2.748 31.476 28.738 -0.018 0.000 1.327 34 Q HN 0.366 nan 8.270 nan 0.000 0.441 35 R N 1.757 122.141 120.500 -0.193 0.000 2.513 35 R HA 0.203 4.543 4.340 0.000 0.000 0.301 35 R C -1.185 174.926 176.300 -0.315 0.000 0.968 35 R CA -0.475 55.344 56.100 -0.469 0.000 0.872 35 R CB 1.692 31.621 30.300 -0.619 0.000 1.177 35 R HN 0.714 nan 8.270 nan 0.000 0.444 36 Q N 2.639 122.261 119.800 -0.298 0.000 2.281 36 Q HA 0.402 4.742 4.340 0.000 0.000 0.267 36 Q C -0.756 175.157 176.000 -0.145 0.000 1.053 36 Q CA 0.260 55.964 55.803 -0.164 0.000 0.905 36 Q CB 1.043 29.718 28.738 -0.106 0.000 1.195 36 Q HN 0.891 nan 8.270 nan 0.000 0.398 37 G N 0.000 108.739 108.800 -0.101 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925