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 2p8q_1_B DATA FIRST_RESID 26 DATA SEQUENCE PRLSQYKSKY SSLEQSERRR RLLELQKSKR LDYVNHARR 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.310 177.300 0.017 0.000 1.155 26 P CA 0.000 63.104 63.100 0.007 0.000 0.800 26 P CB 0.000 31.703 31.700 0.005 0.000 0.726 27 R N 0.721 121.235 120.500 0.024 0.000 3.039 27 R HA 0.343 4.685 4.340 0.003 0.000 0.336 27 R C 1.128 177.463 176.300 0.058 0.000 1.258 27 R CA -0.247 55.877 56.100 0.038 0.000 1.125 27 R CB 0.176 30.500 30.300 0.041 0.000 1.427 27 R HN 0.024 nan 8.270 nan 0.000 0.588 28 L N 1.378 122.627 121.223 0.045 0.000 2.127 28 L HA -0.190 4.152 4.340 0.003 0.000 0.211 28 L C 1.994 178.924 176.870 0.100 0.000 1.089 28 L CA 2.103 56.979 54.840 0.060 0.000 0.757 28 L CB -0.411 41.662 42.059 0.024 0.000 0.899 28 L HN 0.346 nan 8.230 nan 0.000 0.434 29 S N -2.147 113.596 115.700 0.071 0.000 2.555 29 S HA -0.132 4.340 4.470 0.003 0.000 0.230 29 S C 1.642 176.286 174.600 0.074 0.000 0.978 29 S CA 0.758 58.998 58.200 0.067 0.000 0.934 29 S CB -0.370 62.858 63.200 0.046 0.000 0.766 29 S HN 0.707 nan 8.310 nan 0.000 0.533 30 Q N -0.665 119.187 119.800 0.086 0.000 2.378 30 Q HA 0.222 4.564 4.340 0.003 0.000 0.216 30 Q C -0.444 175.610 176.000 0.091 0.000 0.892 30 Q CA -0.211 55.635 55.803 0.072 0.000 0.931 30 Q CB 0.170 28.944 28.738 0.060 0.000 1.086 30 Q HN 0.730 nan 8.270 nan 0.000 0.528 31 Y N 2.409 122.716 120.300 0.012 0.000 2.605 31 Y HA -0.035 4.515 4.550 0.000 0.000 0.336 31 Y C 0.221 176.128 175.900 0.012 0.000 1.111 31 Y CA 0.289 58.395 58.100 0.010 0.000 1.422 31 Y CB -0.002 38.463 38.460 0.008 0.000 1.193 31 Y HN -0.014 nan 8.280 nan 0.000 0.526 32 K N 2.677 122.756 120.400 -0.536 0.000 3.088 32 K HA -0.223 4.099 4.320 0.003 0.000 0.273 32 K C -0.082 176.429 176.600 -0.148 0.000 1.111 32 K CA 0.843 56.884 56.287 -0.410 0.000 0.803 32 K CB -1.549 30.633 32.500 -0.530 0.000 1.226 32 K HN 0.840 nan 8.250 nan 0.000 0.485 33 S N 0.309 115.966 115.700 -0.073 0.000 3.545 33 S HA -0.161 4.311 4.470 0.003 0.000 0.421 33 S C 0.638 175.239 174.600 0.002 0.000 1.160 33 S CA 0.483 58.679 58.200 -0.007 0.000 1.002 33 S CB 0.588 63.793 63.200 0.008 0.000 0.703 33 S HN 0.282 nan 8.310 nan 0.000 0.505 34 K N 1.666 122.085 120.400 0.032 0.000 2.660 34 K HA 0.589 4.911 4.320 0.003 0.000 0.262 34 K C -0.970 175.728 176.600 0.162 0.000 0.981 34 K CA -0.672 55.654 56.287 0.065 0.000 1.532 34 K CB 0.377 32.903 32.500 0.043 0.000 2.490 34 K HN 0.648 nan 8.250 nan 0.000 0.886 35 Y N -0.157 120.137 120.300 -0.009 0.000 2.409 35 Y HA 0.272 4.824 4.550 0.003 0.000 0.321 35 Y C -1.781 174.117 175.900 -0.003 0.000 1.209 35 Y CA -0.654 57.442 58.100 -0.006 0.000 1.086 35 Y CB 2.039 40.495 38.460 -0.007 0.000 1.320 35 Y HN 0.343 nan 8.280 nan 0.000 0.440 36 S N 3.040 118.339 115.700 -0.668 0.000 2.733 36 S HA 0.321 4.793 4.470 0.003 0.000 0.294 36 S C 0.308 174.512 174.600 -0.660 0.000 1.149 36 S CA -0.037 57.851 58.200 -0.520 0.000 1.034 36 S CB 0.727 63.787 63.200 -0.232 0.000 1.015 36 S HN 0.940 nan 8.310 nan 0.000 0.486 37 S N 4.097 119.468 115.700 -0.547 0.000 2.571 37 S HA 0.022 4.494 4.470 0.003 0.000 0.245 37 S C 0.370 174.867 174.600 -0.172 0.000 0.976 37 S CA 0.338 58.364 58.200 -0.290 0.000 0.954 37 S CB -0.730 62.386 63.200 -0.140 0.000 0.756 37 S HN 0.550 nan 8.310 nan 0.000 0.535 38 L N 1.704 122.822 121.223 -0.175 0.000 2.529 38 L HA 0.613 4.955 4.340 0.003 0.000 0.260 38 L C -0.175 176.633 176.870 -0.103 0.000 0.997 38 L CA -0.793 53.982 54.840 -0.109 0.000 0.885 38 L CB 0.163 42.177 42.059 -0.074 0.000 1.185 38 L HN 0.205 nan 8.230 nan 0.000 0.442 39 E N 1.976 122.122 120.200 -0.090 0.000 2.754 39 E HA 0.358 4.710 4.350 0.003 0.000 0.224 39 E C 0.293 176.869 176.600 -0.039 0.000 0.851 39 E CA -0.586 55.782 56.400 -0.053 0.000 1.047 39 E CB 0.647 30.323 29.700 -0.040 0.000 1.584 39 E HN 0.346 nan 8.360 nan 0.000 0.429 40 Q N 0.638 120.423 119.800 -0.025 0.000 2.047 40 Q HA -0.191 4.151 4.340 0.003 0.000 0.211 40 Q C 2.037 178.027 176.000 -0.017 0.000 1.005 40 Q CA 2.851 58.644 55.803 -0.018 0.000 0.866 40 Q CB -0.700 28.032 28.738 -0.010 0.000 0.938 40 Q HN 0.672 nan 8.270 nan 0.000 0.414 41 S N -1.135 114.556 115.700 -0.015 0.000 2.520 41 S HA 0.108 4.580 4.470 0.003 0.000 0.219 41 S C 1.620 176.219 174.600 -0.002 0.000 1.028 41 S CA -0.238 57.959 58.200 -0.005 0.000 0.921 41 S CB 0.485 63.687 63.200 0.002 0.000 0.844 41 S HN 0.063 nan 8.310 nan 0.000 0.495 42 E N 2.876 123.067 120.200 -0.015 0.000 2.106 42 E HA -0.083 4.269 4.350 0.003 0.000 0.192 42 E C 2.188 178.780 176.600 -0.013 0.000 0.984 42 E CA 1.078 57.471 56.400 -0.012 0.000 0.806 42 E CB -0.125 29.533 29.700 -0.070 0.000 0.750 42 E HN 0.854 nan 8.360 nan 0.000 0.458 43 R N -0.351 120.133 120.500 -0.026 0.000 2.240 43 R HA 0.153 4.495 4.340 0.003 0.000 0.203 43 R C 2.141 178.437 176.300 -0.008 0.000 1.011 43 R CA 0.298 56.386 56.100 -0.020 0.000 1.007 43 R CB -0.130 30.153 30.300 -0.029 0.000 0.911 43 R HN -0.058 nan 8.270 nan 0.000 0.468 44 R N 1.098 121.595 120.500 -0.006 0.000 2.062 44 R HA 0.058 4.399 4.340 0.003 0.000 0.231 44 R C 2.357 178.660 176.300 0.005 0.000 1.136 44 R CA 1.655 57.755 56.100 -0.001 0.000 0.948 44 R CB -0.271 30.028 30.300 -0.001 0.000 0.845 44 R HN 0.185 nan 8.270 nan 0.000 0.430 45 R N 0.441 120.947 120.500 0.011 0.000 2.103 45 R HA -0.134 4.208 4.340 0.003 0.000 0.242 45 R C 2.391 178.704 176.300 0.020 0.000 1.142 45 R CA 1.493 57.604 56.100 0.018 0.000 0.960 45 R CB -0.273 30.044 30.300 0.029 0.000 0.858 45 R HN 0.232 nan 8.270 nan 0.000 0.439 46 R N 0.212 120.724 120.500 0.021 0.000 2.073 46 R HA -0.084 4.258 4.340 0.003 0.000 0.229 46 R C 2.312 178.620 176.300 0.014 0.000 1.120 46 R CA 0.903 57.016 56.100 0.023 0.000 0.967 46 R CB -0.408 29.907 30.300 0.024 0.000 0.862 46 R HN 0.104 nan 8.270 nan 0.000 0.436 47 L N 1.203 122.431 121.223 0.007 0.000 2.046 47 L HA -0.124 4.218 4.340 0.003 0.000 0.208 47 L C 1.944 178.816 176.870 0.003 0.000 1.077 47 L CA 1.604 56.446 54.840 0.003 0.000 0.747 47 L CB -0.352 41.706 42.059 -0.001 0.000 0.896 47 L HN 0.137 nan 8.230 nan 0.000 0.432 48 L N -0.720 120.506 121.223 0.005 0.000 2.056 48 L HA -0.198 4.144 4.340 0.003 0.000 0.207 48 L C 2.559 179.433 176.870 0.008 0.000 1.078 48 L CA 1.614 56.456 54.840 0.004 0.000 0.749 48 L CB -0.535 41.527 42.059 0.005 0.000 0.901 48 L HN 0.427 nan 8.230 nan 0.000 0.433 49 E N 0.366 120.573 120.200 0.012 0.000 2.153 49 E HA -0.276 4.076 4.350 0.003 0.000 0.194 49 E C 2.184 178.793 176.600 0.014 0.000 0.988 49 E CA 1.120 57.529 56.400 0.014 0.000 0.811 49 E CB 0.053 29.764 29.700 0.019 0.000 0.746 49 E HN 0.297 nan 8.360 nan 0.000 0.466 50 L N 0.977 122.207 121.223 0.012 0.000 2.044 50 L HA -0.132 4.210 4.340 0.003 0.000 0.205 50 L C 2.177 179.053 176.870 0.009 0.000 1.075 50 L CA 1.725 56.572 54.840 0.012 0.000 0.747 50 L CB -0.378 41.687 42.059 0.010 0.000 0.903 50 L HN 0.103 nan 8.230 nan 0.000 0.435 51 Q N -0.546 119.256 119.800 0.004 0.000 2.170 51 Q HA -0.219 4.123 4.340 0.003 0.000 0.203 51 Q C 2.155 178.156 176.000 0.002 0.000 0.976 51 Q CA 1.722 57.524 55.803 -0.002 0.000 0.858 51 Q CB -0.127 28.606 28.738 -0.009 0.000 0.907 51 Q HN 0.506 nan 8.270 nan 0.000 0.433 52 K N 0.192 120.596 120.400 0.008 0.000 2.103 52 K HA -0.088 4.234 4.320 0.003 0.000 0.204 52 K C 2.448 179.062 176.600 0.023 0.000 1.052 52 K CA 1.378 57.673 56.287 0.013 0.000 0.945 52 K CB -0.023 32.484 32.500 0.013 0.000 0.722 52 K HN 0.184 nan 8.250 nan 0.000 0.443 53 S N 1.211 116.925 115.700 0.023 0.000 2.368 53 S HA -0.152 4.320 4.470 0.003 0.000 0.224 53 S C 1.997 176.621 174.600 0.040 0.000 1.029 53 S CA 1.094 59.311 58.200 0.029 0.000 0.988 53 S CB -0.108 63.106 63.200 0.024 0.000 0.838 53 S HN 0.095 nan 8.310 nan 0.000 0.462 54 K N 1.213 121.634 120.400 0.036 0.000 2.009 54 K HA 0.026 4.348 4.320 0.003 0.000 0.210 54 K C 2.650 179.298 176.600 0.080 0.000 1.049 54 K CA 1.293 57.609 56.287 0.049 0.000 0.929 54 K CB -0.230 32.285 32.500 0.025 0.000 0.714 54 K HN 0.269 nan 8.250 nan 0.000 0.440 55 R N 0.106 120.637 120.500 0.051 0.000 2.103 55 R HA -0.201 4.141 4.340 0.003 0.000 0.234 55 R C 2.310 178.683 176.300 0.123 0.000 1.132 55 R CA 1.954 58.092 56.100 0.063 0.000 0.925 55 R CB -0.816 29.499 30.300 0.025 0.000 0.842 55 R HN 0.198 nan 8.270 nan 0.000 0.430 56 L N 1.627 122.900 121.223 0.083 0.000 2.051 56 L HA -0.229 4.113 4.340 0.003 0.000 0.214 56 L C 1.504 178.429 176.870 0.092 0.000 1.076 56 L CA 2.004 56.890 54.840 0.078 0.000 0.758 56 L CB -0.526 41.563 42.059 0.051 0.000 0.890 56 L HN 0.158 nan 8.230 nan 0.000 0.433 57 D N -1.924 118.533 120.400 0.095 0.000 2.183 57 D HA -0.213 4.429 4.640 0.003 0.000 0.203 57 D C 1.978 178.343 176.300 0.109 0.000 0.969 57 D CA 1.298 55.349 54.000 0.084 0.000 0.842 57 D CB -0.208 40.630 40.800 0.063 0.000 0.957 57 D HN 0.516 nan 8.370 nan 0.000 0.484 58 Y N 1.239 121.558 120.300 0.033 0.000 2.224 58 Y HA -0.193 4.359 4.550 0.003 0.000 0.289 58 Y C 2.142 178.099 175.900 0.095 0.000 1.146 58 Y CA 1.082 59.210 58.100 0.046 0.000 1.182 58 Y CB 0.006 38.481 38.460 0.025 0.000 0.983 58 Y HN -0.225 nan 8.280 nan 0.000 0.524 59 V N 0.488 120.536 119.914 0.223 0.000 2.346 59 V HA -0.246 3.876 4.120 0.003 0.000 0.244 59 V C 1.903 178.033 176.094 0.059 0.000 1.037 59 V CA 1.875 64.261 62.300 0.144 0.000 1.029 59 V CB -0.599 31.302 31.823 0.131 0.000 0.663 59 V HN 0.420 nan 8.190 nan 0.000 0.454 60 N N 0.101 118.837 118.700 0.060 0.000 2.289 60 N HA -0.181 4.561 4.740 0.003 0.000 0.184 60 N C 1.786 177.309 175.510 0.020 0.000 1.016 60 N CA 1.330 54.400 53.050 0.033 0.000 0.872 60 N CB -0.539 37.971 38.487 0.038 0.000 0.973 60 N HN 0.689 nan 8.380 nan 0.000 0.433 61 H N -0.238 118.788 119.070 -0.073 0.000 2.555 61 H HA 0.197 4.755 4.556 0.003 0.000 0.269 61 H C 0.819 176.083 175.328 -0.106 0.000 0.988 61 H CA 0.965 56.956 56.048 -0.095 0.000 1.178 61 H CB 0.274 29.957 29.762 -0.133 0.000 1.373 61 H HN 0.112 nan 8.280 nan 0.000 0.588 62 A N 0.700 123.385 122.820 -0.226 0.000 2.348 62 A HA 0.202 4.524 4.320 0.003 0.000 0.224 62 A C 2.139 179.640 177.584 -0.140 0.000 1.227 62 A CA -0.449 51.444 52.037 -0.240 0.000 0.885 62 A CB 0.104 19.039 19.000 -0.108 0.000 0.933 62 A HN 0.345 nan 8.150 nan 0.000 0.506 63 R N -0.220 120.219 120.500 -0.101 0.000 2.102 63 R HA 0.217 4.559 4.340 0.003 0.000 0.208 63 R C 0.486 176.744 176.300 -0.069 0.000 1.131 63 R CA 0.234 56.297 56.100 -0.062 0.000 1.054 63 R CB 0.044 30.327 30.300 -0.029 0.000 0.954 63 R HN 0.294 nan 8.270 nan 0.000 0.465 64 R N 0.000 120.457 120.500 -0.072 0.000 2.786 64 R HA 0.000 4.342 4.340 0.003 0.000 0.208 64 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 64 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535