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 2odk_1_B DATA FIRST_RESID 2 DATA SEQUENCE HVWPVQDAKA RFSEFLDACI TEGPQIVSRR GAEEAVLVPI GEWRRLQAAA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.466 175.328 0.229 0.000 0.993 2 H CA 0.000 56.131 56.048 0.138 0.000 1.023 2 H CB 0.000 29.845 29.762 0.138 0.000 1.292 3 V N 2.162 121.880 119.914 -0.326 0.000 2.370 3 V HA 0.280 4.402 4.120 0.002 0.000 0.283 3 V C -0.931 175.126 176.094 -0.062 0.000 1.023 3 V CA -0.282 61.947 62.300 -0.118 0.000 0.857 3 V CB 0.750 32.440 31.823 -0.221 0.000 0.985 3 V HN 0.242 nan 8.190 nan 0.000 0.443 4 W N 6.284 127.568 121.300 -0.026 0.000 2.361 4 W HA 0.532 5.193 4.660 0.002 0.000 0.314 4 W C -2.397 174.065 176.519 -0.096 0.000 1.041 4 W CA -2.661 54.645 57.345 -0.065 0.000 1.241 4 W CB 0.934 30.317 29.460 -0.128 0.000 1.279 4 W HN 0.334 nan 8.180 nan 0.000 0.436 5 P HA -0.073 nan 4.420 nan 0.000 0.267 5 P C 1.036 178.358 177.300 0.038 0.000 1.200 5 P CA 0.112 63.239 63.100 0.044 0.000 0.772 5 P CB 0.852 32.559 31.700 0.012 0.000 0.855 6 V N 2.395 122.312 119.914 0.005 0.000 2.278 6 V HA -0.313 3.808 4.120 0.002 0.000 0.251 6 V C 2.460 178.540 176.094 -0.024 0.000 1.062 6 V CA 2.333 64.617 62.300 -0.026 0.000 1.038 6 V CB -1.188 30.623 31.823 -0.020 0.000 0.646 6 V HN 0.712 nan 8.190 nan 0.000 0.447 7 Q N -0.263 119.536 119.800 -0.002 0.000 2.167 7 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 7 Q C 1.506 177.523 176.000 0.030 0.000 0.970 7 Q CA 2.012 57.818 55.803 0.005 0.000 0.855 7 Q CB -0.635 28.107 28.738 0.006 0.000 0.911 7 Q HN 0.640 nan 8.270 nan 0.000 0.438 8 D N 1.568 122.005 120.400 0.063 0.000 2.183 8 D HA 0.051 4.692 4.640 0.002 0.000 0.205 8 D C 1.930 178.349 176.300 0.197 0.000 0.962 8 D CA 1.302 55.390 54.000 0.147 0.000 0.849 8 D CB -0.138 40.754 40.800 0.153 0.000 0.978 8 D HN 0.390 nan 8.370 nan 0.000 0.488 9 A N 1.378 124.216 122.820 0.030 0.000 1.933 9 A HA -0.213 4.108 4.320 0.002 0.000 0.218 9 A C 2.109 179.584 177.584 -0.183 0.000 1.175 9 A CA 1.652 53.416 52.037 -0.454 0.000 0.628 9 A CB -0.423 18.051 19.000 -0.877 0.000 0.814 9 A HN 0.166 nan 8.150 nan 0.000 0.444 10 K N -0.401 119.969 120.400 -0.049 0.000 2.007 10 K HA 0.026 4.347 4.320 0.002 0.000 0.206 10 K C 2.138 178.776 176.600 0.063 0.000 1.047 10 K CA 1.106 57.401 56.287 0.013 0.000 0.937 10 K CB -0.341 32.142 32.500 -0.028 0.000 0.718 10 K HN 0.304 nan 8.250 nan 0.000 0.438 11 A N 1.230 124.086 122.820 0.060 0.000 1.969 11 A HA -0.078 4.243 4.320 0.002 0.000 0.218 11 A C 1.394 179.044 177.584 0.110 0.000 1.169 11 A CA 1.145 53.226 52.037 0.074 0.000 0.635 11 A CB -0.187 18.854 19.000 0.067 0.000 0.810 11 A HN 0.331 nan 8.150 nan 0.000 0.445 12 R N -2.052 118.535 120.500 0.143 0.000 2.767 12 R HA 0.286 4.627 4.340 0.002 0.000 0.377 12 R C 0.573 176.928 176.300 0.091 0.000 1.151 12 R CA -0.385 55.817 56.100 0.170 0.000 1.046 12 R CB -0.171 30.325 30.300 0.327 0.000 1.404 12 R HN 0.446 nan 8.270 nan 0.000 0.580 13 F N 0.881 120.813 119.950 -0.030 0.000 2.126 13 F HA -0.227 4.300 4.527 0.001 0.000 0.299 13 F C 1.948 177.760 175.800 0.020 0.000 1.096 13 F CA 1.768 59.752 58.000 -0.027 0.000 1.255 13 F CB 0.216 39.203 39.000 -0.021 0.000 0.997 13 F HN 0.015 nan 8.300 nan 0.000 0.479 14 S N -0.435 115.324 115.700 0.100 0.000 2.382 14 S HA -0.239 4.232 4.470 0.002 0.000 0.228 14 S C 1.970 176.526 174.600 -0.073 0.000 1.027 14 S CA 1.356 59.560 58.200 0.008 0.000 0.991 14 S CB -0.431 62.811 63.200 0.069 0.000 0.823 14 S HN 0.583 nan 8.310 nan 0.000 0.469 15 E N 0.169 120.360 120.200 -0.014 0.000 2.072 15 E HA -0.152 4.199 4.350 0.002 0.000 0.191 15 E C 1.841 178.401 176.600 -0.067 0.000 0.985 15 E CA 0.804 57.228 56.400 0.040 0.000 0.801 15 E CB -0.196 29.625 29.700 0.202 0.000 0.750 15 E HN 0.495 nan 8.360 nan 0.000 0.452 16 F N 1.371 120.973 119.950 -0.580 0.000 2.126 16 F HA -0.218 4.310 4.527 0.001 0.000 0.299 16 F C 1.993 177.384 175.800 -0.682 0.000 1.096 16 F CA 1.410 58.769 58.000 -1.068 0.000 1.255 16 F CB -0.402 37.735 39.000 -1.438 0.000 0.997 16 F HN 0.159 nan 8.300 nan 0.000 0.479 17 L N 0.530 121.336 121.223 -0.695 0.000 2.056 17 L HA -0.134 4.207 4.340 0.002 0.000 0.207 17 L C 1.989 178.652 176.870 -0.345 0.000 1.078 17 L CA 1.985 56.458 54.840 -0.612 0.000 0.749 17 L CB -1.191 40.562 42.059 -0.511 0.000 0.901 17 L HN 0.038 nan 8.230 nan 0.000 0.433 18 D N -0.146 120.125 120.400 -0.214 0.000 2.144 18 D HA -0.136 4.505 4.640 0.002 0.000 0.199 18 D C 2.149 178.392 176.300 -0.094 0.000 0.984 18 D CA 1.399 55.331 54.000 -0.114 0.000 0.834 18 D CB 0.040 40.812 40.800 -0.047 0.000 0.955 18 D HN 0.506 nan 8.370 nan 0.000 0.465 19 A N 0.513 123.282 122.820 -0.085 0.000 1.930 19 A HA -0.186 4.135 4.320 0.002 0.000 0.217 19 A C 2.533 180.068 177.584 -0.082 0.000 1.175 19 A CA 1.508 53.543 52.037 -0.005 0.000 0.627 19 A CB -1.122 17.979 19.000 0.168 0.000 0.815 19 A HN 0.442 nan 8.150 nan 0.000 0.443 20 C N -0.157 119.001 119.300 -0.236 0.000 2.398 20 C HA -0.126 4.335 4.460 0.002 0.000 0.276 20 C C 2.423 177.327 174.990 -0.144 0.000 1.222 20 C CA 1.359 60.228 59.018 -0.248 0.000 1.746 20 C CB -1.131 26.349 27.740 -0.433 0.000 2.039 20 C HN 0.548 nan 8.230 nan 0.000 0.470 21 I N 1.865 122.355 120.570 -0.134 0.000 2.353 21 I HA -0.065 4.106 4.170 0.002 0.000 0.248 21 I C 2.709 178.796 176.117 -0.050 0.000 1.119 21 I CA 2.307 63.557 61.300 -0.084 0.000 1.417 21 I CB -1.860 36.092 38.000 -0.080 0.000 1.078 21 I HN 0.628 nan 8.210 nan 0.000 0.421 22 T N -2.792 111.737 114.554 -0.042 0.000 3.044 22 T HA 0.103 4.454 4.350 0.002 0.000 0.255 22 T C 1.473 176.167 174.700 -0.010 0.000 1.073 22 T CA 0.483 62.572 62.100 -0.019 0.000 1.125 22 T CB 0.276 69.139 68.868 -0.007 0.000 0.908 22 T HN 0.175 nan 8.240 nan 0.000 0.480 23 E N 0.726 120.921 120.200 -0.008 0.000 2.421 23 E HA 0.420 4.771 4.350 0.002 0.000 0.209 23 E C 1.153 177.748 176.600 -0.009 0.000 0.871 23 E CA 0.651 57.053 56.400 0.004 0.000 1.064 23 E CB 1.341 31.061 29.700 0.035 0.000 1.075 23 E HN 0.660 nan 8.360 nan 0.000 0.513 24 G N 1.761 110.547 108.800 -0.024 0.000 2.353 24 G HA2 -0.095 3.867 3.960 0.002 0.000 0.615 24 G HA3 -0.095 3.867 3.960 0.002 0.000 0.615 24 G C -2.936 171.941 174.900 -0.039 0.000 1.280 24 G CA -1.157 43.924 45.100 -0.032 0.000 1.000 24 G HN -0.187 nan 8.290 nan 0.000 0.516 25 P HA 0.166 nan 4.420 nan 0.000 0.263 25 P C -0.625 176.699 177.300 0.039 0.000 1.175 25 P CA 0.556 63.641 63.100 -0.025 0.000 0.761 25 P CB 0.435 32.142 31.700 0.012 0.000 0.794 26 Q N 2.807 122.604 119.800 -0.004 0.000 2.331 26 Q HA 0.440 4.781 4.340 0.002 0.000 0.267 26 Q C 0.003 176.173 176.000 0.283 0.000 1.006 26 Q CA -0.571 55.336 55.803 0.173 0.000 0.818 26 Q CB 1.821 30.468 28.738 -0.153 0.000 1.276 26 Q HN 0.450 nan 8.270 nan 0.000 0.450 27 I N 1.587 122.414 120.570 0.429 0.000 2.472 27 I HA 0.302 4.473 4.170 0.002 0.000 0.290 27 I C -0.006 176.331 176.117 0.368 0.000 1.016 27 I CA -0.872 60.622 61.300 0.323 0.000 1.348 27 I CB 1.331 39.471 38.000 0.234 0.000 1.417 27 I HN 0.146 nan 8.210 nan 0.000 0.521 28 V N 4.885 124.946 119.914 0.245 0.000 2.435 28 V HA 0.385 4.506 4.120 0.002 0.000 0.290 28 V C -0.021 176.131 176.094 0.096 0.000 1.030 28 V CA -0.305 62.082 62.300 0.146 0.000 0.881 28 V CB 1.513 33.377 31.823 0.068 0.000 0.983 28 V HN 0.764 nan 8.190 nan 0.000 0.445 29 S N 3.907 119.651 115.700 0.073 0.000 2.568 29 S HA 0.696 5.167 4.470 0.002 0.000 0.302 29 S C -0.486 174.129 174.600 0.024 0.000 1.082 29 S CA -0.784 57.441 58.200 0.042 0.000 1.009 29 S CB 1.926 65.144 63.200 0.029 0.000 1.069 29 S HN 0.728 nan 8.310 nan 0.000 0.500 30 R N 1.078 121.587 120.500 0.016 0.000 2.476 30 R HA 0.418 4.759 4.340 0.002 0.000 0.305 30 R C -0.602 175.701 176.300 0.005 0.000 0.965 30 R CA -0.427 55.678 56.100 0.008 0.000 0.867 30 R CB 0.363 30.667 30.300 0.007 0.000 1.176 30 R HN 0.808 nan 8.270 nan 0.000 0.447 31 R N 2.921 123.422 120.500 0.001 0.000 3.416 31 R HA -0.235 4.106 4.340 0.002 0.000 0.263 31 R C 0.672 176.971 176.300 -0.001 0.000 1.053 31 R CA 0.893 56.992 56.100 -0.001 0.000 0.705 31 R CB -1.676 28.624 30.300 -0.001 0.000 1.124 31 R HN 1.188 nan 8.270 nan 0.000 0.444 32 G N -2.180 106.619 108.800 -0.002 0.000 2.179 32 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 32 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 32 G C 0.130 175.031 174.900 0.002 0.000 0.977 32 G CA 0.185 45.282 45.100 -0.004 0.000 0.641 32 G HN 0.899 nan 8.290 nan 0.000 0.533 33 A N 0.359 123.184 122.820 0.008 0.000 2.288 33 A HA 0.698 5.019 4.320 0.002 0.000 0.320 33 A C 0.295 177.893 177.584 0.022 0.000 1.217 33 A CA -0.307 51.738 52.037 0.014 0.000 0.840 33 A CB 0.572 19.580 19.000 0.013 0.000 1.179 33 A HN 0.445 nan 8.150 nan 0.000 0.504 34 E N 1.363 121.581 120.200 0.029 0.000 2.442 34 E HA 0.051 4.402 4.350 0.002 0.000 0.262 34 E C -0.028 176.597 176.600 0.043 0.000 1.004 34 E CA 0.114 56.541 56.400 0.044 0.000 0.928 34 E CB 0.778 30.511 29.700 0.055 0.000 0.937 34 E HN 0.668 nan 8.360 nan 0.000 0.446 35 E N 0.207 120.437 120.200 0.049 0.000 2.475 35 E HA 0.228 4.579 4.350 0.002 0.000 0.205 35 E C -0.121 176.506 176.600 0.045 0.000 0.822 35 E CA 0.254 56.678 56.400 0.040 0.000 1.240 35 E CB 1.095 30.814 29.700 0.031 0.000 1.222 35 E HN 0.464 nan 8.360 nan 0.000 0.581 36 A N 0.363 123.221 122.820 0.062 0.000 2.588 36 A HA 0.681 5.002 4.320 0.002 0.000 0.290 36 A C -1.598 176.040 177.584 0.090 0.000 1.136 36 A CA -0.402 51.670 52.037 0.058 0.000 0.681 36 A CB 1.966 20.995 19.000 0.047 0.000 1.282 36 A HN -0.034 nan 8.150 nan 0.000 0.421 37 V N 0.330 120.279 119.914 0.057 0.000 2.808 37 V HA 0.662 4.783 4.120 0.002 0.000 0.308 37 V C -1.852 174.227 176.094 -0.025 0.000 1.099 37 V CA -0.598 61.740 62.300 0.064 0.000 0.920 37 V CB 1.645 33.508 31.823 0.066 0.000 1.014 37 V HN 1.186 nan 8.190 nan 0.000 0.425 38 L N 7.349 128.520 121.223 -0.085 0.000 2.264 38 L HA 0.716 5.057 4.340 0.002 0.000 0.289 38 L C -0.618 176.115 176.870 -0.228 0.000 1.044 38 L CA 0.326 55.020 54.840 -0.243 0.000 0.807 38 L CB 1.400 43.104 42.059 -0.592 0.000 1.192 38 L HN 0.545 nan 8.230 nan 0.000 0.425 39 V N 6.801 126.603 119.914 -0.186 0.000 2.555 39 V HA 0.523 4.644 4.120 0.002 0.000 0.302 39 V C -2.102 173.944 176.094 -0.081 0.000 1.038 39 V CA -1.738 60.505 62.300 -0.093 0.000 0.887 39 V CB 1.644 33.462 31.823 -0.008 0.000 0.991 39 V HN 0.686 nan 8.190 nan 0.000 0.434 40 P HA 0.198 nan 4.420 nan 0.000 0.266 40 P C 0.946 178.271 177.300 0.041 0.000 1.195 40 P CA 0.090 63.173 63.100 -0.029 0.000 0.768 40 P CB 0.844 32.532 31.700 -0.020 0.000 0.838 41 I N 2.028 122.620 120.570 0.037 0.000 2.394 41 I HA -0.160 4.011 4.170 0.002 0.000 0.251 41 I C 1.943 178.146 176.117 0.144 0.000 1.136 41 I CA 1.820 63.184 61.300 0.106 0.000 1.425 41 I CB -0.449 37.593 38.000 0.069 0.000 1.079 41 I HN 0.484 nan 8.210 nan 0.000 0.425 42 G N -0.003 108.845 108.800 0.080 0.000 2.421 42 G HA2 -0.314 3.647 3.960 0.002 0.000 0.216 42 G HA3 -0.314 3.647 3.960 0.002 0.000 0.216 42 G C 1.499 176.439 174.900 0.068 0.000 1.171 42 G CA 0.875 46.011 45.100 0.060 0.000 0.775 42 G HN 0.524 nan 8.290 nan 0.000 0.543 43 E N -0.577 119.670 120.200 0.079 0.000 2.085 43 E HA -0.167 4.184 4.350 0.002 0.000 0.194 43 E C 2.017 178.699 176.600 0.136 0.000 0.994 43 E CA 0.946 57.394 56.400 0.080 0.000 0.801 43 E CB -0.366 29.376 29.700 0.071 0.000 0.743 43 E HN 0.646 nan 8.360 nan 0.000 0.453 44 W N 1.501 122.789 121.300 -0.020 0.000 2.335 44 W HA -0.230 4.431 4.660 0.002 0.000 0.311 44 W C 1.993 178.506 176.519 -0.010 0.000 1.213 44 W CA 1.422 58.758 57.345 -0.014 0.000 1.274 44 W CB -0.166 29.286 29.460 -0.014 0.000 1.148 44 W HN 0.054 nan 8.180 nan 0.000 0.498 45 R N -0.081 120.397 120.500 -0.037 0.000 2.096 45 R HA -0.128 4.213 4.340 0.002 0.000 0.235 45 R C 2.415 178.609 176.300 -0.176 0.000 1.127 45 R CA 1.475 57.470 56.100 -0.175 0.000 0.968 45 R CB -0.431 29.852 30.300 -0.030 0.000 0.861 45 R HN 0.219 nan 8.270 nan 0.000 0.440 46 R N 0.307 120.750 120.500 -0.095 0.000 2.092 46 R HA -0.102 4.239 4.340 0.002 0.000 0.231 46 R C 2.260 178.492 176.300 -0.114 0.000 1.119 46 R CA 0.858 56.908 56.100 -0.082 0.000 0.970 46 R CB -0.384 29.894 30.300 -0.037 0.000 0.864 46 R HN 0.097 nan 8.270 nan 0.000 0.440 47 L N 1.361 122.501 121.223 -0.138 0.000 2.017 47 L HA -0.197 4.144 4.340 0.002 0.000 0.208 47 L C 2.158 178.882 176.870 -0.244 0.000 1.073 47 L CA 1.820 56.566 54.840 -0.157 0.000 0.745 47 L CB -0.469 41.511 42.059 -0.132 0.000 0.894 47 L HN 0.096 nan 8.230 nan 0.000 0.432 48 Q N -0.218 119.339 119.800 -0.405 0.000 2.096 48 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 48 Q C 2.292 178.156 176.000 -0.227 0.000 0.982 48 Q CA 1.944 57.502 55.803 -0.409 0.000 0.850 48 Q CB -0.690 27.722 28.738 -0.543 0.000 0.901 48 Q HN 0.686 nan 8.270 nan 0.000 0.422 49 A N 0.759 123.471 122.820 -0.181 0.000 1.898 49 A HA -0.011 4.310 4.320 0.002 0.000 0.216 49 A C 2.284 179.814 177.584 -0.090 0.000 1.181 49 A CA 1.726 53.694 52.037 -0.114 0.000 0.620 49 A CB -0.580 18.366 19.000 -0.091 0.000 0.819 49 A HN 0.359 nan 8.150 nan 0.000 0.442 50 A N -0.364 122.402 122.820 -0.090 0.000 2.015 50 A HA 0.439 4.760 4.320 0.002 0.000 0.219 50 A C 1.597 179.143 177.584 -0.063 0.000 1.163 50 A CA 1.216 53.213 52.037 -0.066 0.000 0.646 50 A CB -0.817 18.149 19.000 -0.057 0.000 0.806 50 A HN 0.930 nan 8.150 nan 0.000 0.448 51 A N 0.000 122.770 122.820 -0.084 0.000 0.000 51 A HA 0.000 4.321 4.320 0.002 0.000 0.000 51 A CA 0.000 51.995 52.037 -0.069 0.000 0.000 51 A CB 0.000 18.948 19.000 -0.086 0.000 0.000 51 A HN 0.000 nan 8.150 nan 0.000 0.000