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 2a93_1_B DATA FIRST_RESID 3 DATA SEQUENCE CGGMRRKNDT HQQDIDDLKR QNALLEQQVR AL 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 3 C HA 0.000 4.465 4.460 0.008 0.000 0.325 3 C C 0.000 174.994 174.990 0.006 0.000 1.270 3 C CA 0.000 59.022 59.018 0.007 0.000 1.963 3 C CB 0.000 27.744 27.740 0.007 0.000 2.134 4 G N 1.077 109.882 108.800 0.007 0.000 5.432 4 G HA2 0.037 4.000 3.960 0.005 0.000 0.221 4 G HA3 0.037 4.000 3.960 0.005 0.000 0.221 4 G C -0.380 174.523 174.900 0.006 0.000 0.809 4 G CA 0.787 45.891 45.100 0.006 0.000 0.700 4 G HN 0.179 8.474 8.290 0.008 0.000 0.367 5 G N -1.002 107.804 108.800 0.009 0.000 5.542 5 G HA2 0.160 4.124 3.960 0.006 0.000 0.207 5 G HA3 0.160 4.127 3.960 0.011 0.000 0.207 5 G C -0.144 174.767 174.900 0.018 0.000 0.764 5 G CA 0.505 45.611 45.100 0.010 0.000 0.692 5 G HN -0.212 8.085 8.290 0.011 0.000 0.330 6 M N 0.521 120.132 119.600 0.018 0.000 2.102 6 M HA -0.124 4.376 4.480 0.034 0.000 0.259 6 M C 1.289 177.607 176.300 0.029 0.000 1.083 6 M CA 3.142 58.458 55.300 0.026 0.000 1.141 6 M CB 0.487 33.099 32.600 0.020 0.000 1.318 6 M HN -0.248 8.050 8.290 0.014 0.000 0.421 7 R N -0.650 119.861 120.500 0.018 0.000 2.096 7 R HA -0.260 4.092 4.340 0.021 0.000 0.235 7 R C 2.043 178.347 176.300 0.007 0.000 1.127 7 R CA 3.301 59.410 56.100 0.015 0.000 0.968 7 R CB -0.527 29.778 30.300 0.008 0.000 0.861 7 R HN 0.187 8.466 8.270 0.014 0.000 0.440 8 R N -1.598 118.903 120.500 0.001 0.000 2.080 8 R HA -0.300 4.028 4.340 -0.019 0.000 0.236 8 R C 2.193 178.474 176.300 -0.032 0.000 1.137 8 R CA 3.707 59.799 56.100 -0.014 0.000 0.943 8 R CB -0.369 29.924 30.300 -0.012 0.000 0.846 8 R HN 0.358 8.618 8.270 0.005 0.013 0.431 9 K N -1.715 118.680 120.400 -0.008 0.000 2.062 9 K HA -0.267 3.989 4.320 -0.106 0.000 0.205 9 K C 2.502 179.116 176.600 0.023 0.000 1.051 9 K CA 3.252 59.529 56.287 -0.015 0.000 0.941 9 K CB -0.130 32.420 32.500 0.083 0.000 0.719 9 K HN -0.639 7.618 8.250 0.012 0.000 0.440 10 N N -0.008 118.754 118.700 0.104 0.000 2.166 10 N HA -0.309 4.607 4.740 0.293 0.000 0.186 10 N C 1.703 177.255 175.510 0.069 0.000 1.019 10 N CA 4.032 57.170 53.050 0.146 0.000 0.856 10 N CB -0.025 38.513 38.487 0.085 0.000 0.993 10 N HN 0.246 8.561 8.380 0.074 0.109 0.426 11 D N 0.090 120.495 120.400 0.008 0.000 2.144 11 D HA -0.211 4.432 4.640 0.005 0.000 0.199 11 D C 1.927 178.195 176.300 -0.053 0.000 0.984 11 D CA 3.534 57.526 54.000 -0.014 0.000 0.834 11 D CB -0.021 40.767 40.800 -0.020 0.000 0.955 11 D HN 0.573 8.817 8.370 0.005 0.129 0.465 12 T N 0.903 115.373 114.554 -0.141 0.000 2.788 12 T HA -0.285 3.982 4.350 -0.140 0.000 0.268 12 T C 2.332 176.888 174.700 -0.240 0.000 1.044 12 T CA 4.591 66.554 62.100 -0.229 0.000 1.139 12 T CB -0.557 68.095 68.868 -0.361 0.000 0.867 12 T HN -0.549 7.509 8.240 -0.144 0.096 0.454 13 H N 1.473 120.543 119.070 -0.000 0.000 2.372 13 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 13 H C 2.254 177.582 175.328 -0.000 0.000 1.065 13 H CA 3.242 59.290 56.048 -0.000 0.000 1.364 13 H CB -0.264 29.498 29.762 -0.000 0.000 1.406 13 H HN -0.491 7.532 8.280 -0.250 0.107 0.521 14 Q N 0.312 120.179 119.800 0.111 0.000 2.084 14 Q HA -0.412 3.968 4.340 0.066 0.000 0.202 14 Q C 2.295 178.315 176.000 0.034 0.000 0.978 14 Q CA 3.525 59.365 55.803 0.061 0.000 0.844 14 Q CB -0.041 28.722 28.738 0.042 0.000 0.898 14 Q HN 0.619 8.835 8.270 0.107 0.118 0.426 15 Q N -0.396 119.413 119.800 0.014 0.000 2.020 15 Q HA -0.354 3.989 4.340 0.005 0.000 0.202 15 Q C 2.298 178.303 176.000 0.009 0.000 0.982 15 Q CA 3.518 59.322 55.803 0.003 0.000 0.838 15 Q CB -0.232 28.497 28.738 -0.014 0.000 0.899 15 Q HN 0.231 8.393 8.270 0.004 0.111 0.423 16 D N -0.420 119.987 120.400 0.011 0.000 2.117 16 D HA -0.264 4.383 4.640 0.011 0.000 0.197 16 D C 2.483 178.801 176.300 0.030 0.000 0.987 16 D CA 3.628 57.640 54.000 0.020 0.000 0.829 16 D CB 0.037 40.855 40.800 0.030 0.000 0.961 16 D HN -0.687 7.684 8.370 0.002 0.000 0.460 17 I N -0.301 120.295 120.570 0.043 0.000 2.060 17 I HA -0.516 3.674 4.170 0.035 0.000 0.233 17 I C 1.795 177.926 176.117 0.023 0.000 1.054 17 I CA 3.346 64.668 61.300 0.037 0.000 1.318 17 I CB -0.994 37.033 38.000 0.045 0.000 1.054 17 I HN 0.335 8.459 8.210 0.056 0.119 0.395 18 D N -0.791 119.622 120.400 0.022 0.000 2.239 18 D HA -0.380 4.268 4.640 0.013 0.000 0.202 18 D C 2.798 179.104 176.300 0.011 0.000 0.993 18 D CA 3.595 57.603 54.000 0.014 0.000 0.874 18 D CB -0.536 40.272 40.800 0.013 0.000 0.922 18 D HN -0.089 8.297 8.370 0.027 0.000 0.464 19 D N -0.474 119.933 120.400 0.011 0.000 2.149 19 D HA -0.128 4.516 4.640 0.006 0.000 0.201 19 D C 2.293 178.598 176.300 0.008 0.000 0.972 19 D CA 2.858 56.863 54.000 0.008 0.000 0.835 19 D CB 0.389 41.193 40.800 0.006 0.000 0.966 19 D HN -0.390 7.952 8.370 0.014 0.036 0.476 20 L N -0.592 120.638 121.223 0.011 0.000 2.056 20 L HA -0.388 3.958 4.340 0.009 0.000 0.207 20 L C 2.134 179.009 176.870 0.008 0.000 1.078 20 L CA 2.876 57.722 54.840 0.010 0.000 0.749 20 L CB -0.236 41.831 42.059 0.013 0.000 0.901 20 L HN -0.039 8.094 8.230 0.014 0.106 0.433 21 K N -1.450 118.955 120.400 0.009 0.000 2.057 21 K HA -0.350 3.974 4.320 0.006 0.000 0.207 21 K C 2.636 179.240 176.600 0.006 0.000 1.049 21 K CA 3.445 59.736 56.287 0.007 0.000 0.931 21 K CB -0.537 31.967 32.500 0.007 0.000 0.714 21 K HN -0.058 8.198 8.250 0.011 0.000 0.440 22 R N -1.255 119.248 120.500 0.006 0.000 2.096 22 R HA -0.313 4.029 4.340 0.004 0.000 0.235 22 R C 2.814 179.116 176.300 0.004 0.000 1.127 22 R CA 3.548 59.651 56.100 0.004 0.000 0.968 22 R CB -0.286 30.016 30.300 0.004 0.000 0.861 22 R HN -0.506 7.768 8.270 0.007 0.000 0.440 23 Q N -0.597 119.205 119.800 0.004 0.000 2.033 23 Q HA -0.176 4.166 4.340 0.003 0.000 0.196 23 Q C 2.487 178.489 176.000 0.004 0.000 0.970 23 Q CA 2.904 58.710 55.803 0.004 0.000 0.828 23 Q CB -0.171 28.570 28.738 0.004 0.000 0.895 23 Q HN -0.417 7.743 8.270 0.005 0.113 0.440 24 N N 0.620 119.322 118.700 0.004 0.000 2.166 24 N HA -0.313 4.429 4.740 0.003 0.000 0.186 24 N C 2.135 177.647 175.510 0.003 0.000 1.019 24 N CA 3.039 56.091 53.050 0.004 0.000 0.856 24 N CB -0.689 37.801 38.487 0.004 0.000 0.993 24 N HN 0.442 8.714 8.380 0.005 0.110 0.426 25 A N 0.234 123.056 122.820 0.003 0.000 1.858 25 A HA -0.270 4.170 4.320 0.003 -0.118 0.216 25 A C 1.701 179.286 177.584 0.002 0.000 1.190 25 A CA 3.193 55.231 52.037 0.003 0.000 0.617 25 A CB -0.369 18.633 19.000 0.003 0.000 0.827 25 A HN 0.440 8.467 8.150 0.004 0.126 0.443 26 L N -2.647 118.578 121.223 0.002 0.000 2.156 26 L HA -0.357 3.984 4.340 0.002 0.000 0.208 26 L C 2.242 179.113 176.870 0.002 0.000 1.095 26 L CA 2.267 57.109 54.840 0.002 0.000 0.770 26 L CB -0.117 41.943 42.059 0.002 0.000 0.914 26 L HN -0.694 7.537 8.230 0.003 0.000 0.439 27 L N -1.070 120.154 121.223 0.002 0.000 1.961 27 L HA -0.519 3.822 4.340 0.002 0.000 0.210 27 L C 1.958 178.829 176.870 0.002 0.000 1.072 27 L CA 3.612 58.453 54.840 0.002 0.000 0.749 27 L CB -0.392 41.669 42.059 0.002 0.000 0.889 27 L HN 0.396 8.420 8.230 0.002 0.208 0.432 28 E N -2.656 117.545 120.200 0.002 0.000 2.160 28 E HA -0.514 3.837 4.350 0.001 0.000 0.195 28 E C 2.440 179.040 176.600 0.001 0.000 0.991 28 E CA 2.884 59.285 56.400 0.002 0.000 0.810 28 E CB -0.899 28.802 29.700 0.002 0.000 0.742 28 E HN -0.090 8.271 8.360 0.002 0.000 0.466 29 Q N -0.778 119.023 119.800 0.001 0.000 2.170 29 Q HA -0.282 4.059 4.340 0.001 0.000 0.203 29 Q C 2.546 178.547 176.000 0.001 0.000 0.976 29 Q CA 2.750 58.553 55.803 0.001 0.000 0.858 29 Q CB -0.261 28.478 28.738 0.001 0.000 0.907 29 Q HN -0.440 7.726 8.270 0.002 0.105 0.433 30 Q N -2.206 117.594 119.800 0.001 0.000 2.250 30 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 30 Q C 2.357 178.357 176.000 0.001 0.000 0.941 30 Q CA 2.317 58.120 55.803 0.001 0.000 0.872 30 Q CB 0.543 29.282 28.738 0.001 0.000 0.965 30 Q HN -0.356 7.777 8.270 0.001 0.138 0.480 31 V N 0.572 120.486 119.914 0.001 0.000 2.490 31 V HA -0.387 3.734 4.120 0.001 0.000 0.250 31 V C 1.947 178.042 176.094 0.001 0.000 1.061 31 V CA 3.104 65.404 62.300 0.001 0.000 1.064 31 V CB -0.473 31.350 31.823 0.001 0.000 0.670 31 V HN -0.205 7.899 8.190 0.001 0.087 0.461 32 R N -0.793 119.707 120.500 0.001 0.000 2.120 32 R HA -0.264 4.076 4.340 0.001 0.000 0.234 32 R C 1.194 177.495 176.300 0.001 0.000 1.123 32 R CA 2.273 58.373 56.100 0.001 0.000 0.975 32 R CB -0.275 30.025 30.300 0.001 0.000 0.866 32 R HN -0.105 8.149 8.270 0.001 0.016 0.446 33 A N -1.838 120.983 122.820 0.001 0.000 1.872 33 A HA -0.121 4.199 4.320 0.001 0.000 0.214 33 A C -0.004 177.580 177.584 0.001 0.000 1.187 33 A CA 1.599 53.636 52.037 0.001 0.000 0.614 33 A CB 0.230 19.230 19.000 0.001 0.000 0.826 33 A HN -0.540 7.486 8.150 0.001 0.125 0.442 34 L N 0.000 121.223 121.223 0.001 0.000 0.000 34 L HA 0.000 4.340 4.340 0.001 0.000 0.000 34 L CA 0.000 54.840 54.840 0.001 0.000 0.000 34 L CB 0.000 42.059 42.059 0.001 0.000 0.000 34 L HN 0.000 8.230 8.230 0.001 0.000 0.000