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 3dll_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRSSVKKM CDNCKVVRRH GRVLVICSNV KHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 3.794 124.205 120.400 0.017 0.000 2.358 2 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 2 K C -1.538 175.071 176.600 0.015 0.000 0.956 2 K CA -0.726 55.570 56.287 0.015 0.000 0.834 2 K CB 1.653 34.163 32.500 0.016 0.000 1.102 2 K HN 0.670 nan 8.250 nan 0.000 0.431 3 V N 5.823 125.743 119.914 0.011 0.000 2.320 3 V HA 0.302 4.422 4.120 -0.000 0.000 0.265 3 V C 0.120 176.219 176.094 0.008 0.000 1.048 3 V CA -0.495 61.811 62.300 0.010 0.000 0.865 3 V CB 0.518 32.346 31.823 0.008 0.000 1.043 3 V HN 0.735 nan 8.190 nan 0.000 0.474 4 R N 2.253 122.758 120.500 0.009 0.000 2.596 4 R HA 0.393 4.733 4.340 -0.000 0.000 0.267 4 R C 1.200 177.502 176.300 0.004 0.000 1.026 4 R CA -0.454 55.650 56.100 0.007 0.000 1.087 4 R CB 1.114 31.419 30.300 0.009 0.000 1.132 4 R HN 0.527 nan 8.270 nan 0.000 0.531 5 S N -0.328 115.373 115.700 0.003 0.000 2.603 5 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 5 S C 0.188 174.787 174.600 -0.001 0.000 0.967 5 S CA 0.339 58.539 58.200 0.000 0.000 0.920 5 S CB 0.162 63.362 63.200 -0.000 0.000 0.773 5 S HN 0.443 nan 8.310 nan 0.000 0.529 6 S N 1.103 116.804 115.700 0.001 0.000 2.718 6 S HA 0.515 4.985 4.470 -0.000 0.000 0.294 6 S C -0.895 173.705 174.600 0.001 0.000 1.157 6 S CA -0.494 57.706 58.200 -0.000 0.000 1.121 6 S CB 1.040 64.241 63.200 0.001 0.000 1.015 6 S HN 0.066 nan 8.310 nan 0.000 0.479 7 V N 7.572 127.484 119.914 -0.002 0.000 2.259 7 V HA 0.365 4.485 4.120 -0.000 0.000 0.267 7 V C 0.470 176.559 176.094 -0.009 0.000 1.051 7 V CA -0.438 61.860 62.300 -0.003 0.000 0.830 7 V CB 0.198 32.019 31.823 -0.003 0.000 1.080 7 V HN 0.837 nan 8.190 nan 0.000 0.467 8 K N 3.595 123.988 120.400 -0.011 0.000 2.359 8 K HA 0.786 5.106 4.320 -0.000 0.000 0.261 8 K C -0.821 175.755 176.600 -0.040 0.000 1.050 8 K CA -1.224 55.050 56.287 -0.021 0.000 1.053 8 K CB 1.182 33.672 32.500 -0.016 0.000 1.492 8 K HN 0.138 nan 8.250 nan 0.000 0.640 9 K N 0.264 120.633 120.400 -0.052 0.000 2.164 9 K HA 0.348 4.668 4.320 -0.000 0.000 0.258 9 K C -0.158 176.380 176.600 -0.104 0.000 0.951 9 K CA -0.163 56.065 56.287 -0.098 0.000 0.844 9 K CB 1.479 33.925 32.500 -0.089 0.000 1.099 9 K HN 0.556 nan 8.250 nan 0.000 0.435 10 M N 0.988 120.462 119.600 -0.210 0.000 2.412 10 M HA 0.216 4.696 4.480 -0.000 0.000 0.315 10 M C -0.410 175.834 176.300 -0.094 0.000 1.092 10 M CA -0.390 54.850 55.300 -0.099 0.000 0.974 10 M CB 0.203 32.869 32.600 0.109 0.000 1.437 10 M HN 0.808 nan 8.290 nan 0.000 0.524 11 C N -3.147 116.024 119.300 -0.214 0.000 3.279 11 C HA 0.438 4.898 4.460 -0.000 0.000 0.362 11 C C -1.262 173.674 174.990 -0.090 0.000 1.706 11 C CA -0.875 58.096 59.018 -0.079 0.000 1.128 11 C CB 1.017 28.772 27.740 0.026 0.000 1.990 11 C HN 0.308 nan 8.230 nan 0.000 0.416 12 D N 0.755 121.131 120.400 -0.041 0.000 2.943 12 D HA 0.448 5.088 4.640 -0.000 0.000 0.347 12 D C 0.401 176.685 176.300 -0.026 0.000 1.305 12 D CA 0.041 54.020 54.000 -0.035 0.000 0.870 12 D CB -0.129 40.662 40.800 -0.015 0.000 1.081 12 D HN 0.494 nan 8.370 nan 0.000 0.492 13 N N -0.693 117.980 118.700 -0.046 0.000 2.008 13 N HA 0.024 4.764 4.740 -0.000 0.000 0.228 13 N C -0.308 175.173 175.510 -0.048 0.000 1.375 13 N CA -0.074 52.962 53.050 -0.024 0.000 0.856 13 N CB 0.487 38.981 38.487 0.012 0.000 1.096 13 N HN 0.199 nan 8.380 nan 0.000 0.489 14 C N 3.725 122.964 119.300 -0.102 0.000 2.262 14 C HA -0.024 4.436 4.460 -0.000 0.000 0.410 14 C C 0.815 175.770 174.990 -0.059 0.000 1.495 14 C CA 0.022 58.971 59.018 -0.115 0.000 1.410 14 C CB -1.481 26.173 27.740 -0.143 0.000 2.542 14 C HN -0.024 nan 8.230 nan 0.000 0.624 15 K N 3.348 123.725 120.400 -0.038 0.000 2.291 15 K HA 0.240 4.560 4.320 -0.000 0.000 0.242 15 K C -0.320 176.269 176.600 -0.019 0.000 1.098 15 K CA -0.189 56.085 56.287 -0.021 0.000 1.036 15 K CB 0.793 33.288 32.500 -0.009 0.000 1.655 15 K HN 0.478 nan 8.250 nan 0.000 0.432 16 V N 3.756 123.657 119.914 -0.023 0.000 2.421 16 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 16 V C 0.517 176.605 176.094 -0.010 0.000 1.031 16 V CA -0.244 62.045 62.300 -0.018 0.000 1.032 16 V CB 0.531 32.341 31.823 -0.021 0.000 1.009 16 V HN 0.231 nan 8.190 nan 0.000 0.477 17 V N 6.080 125.992 119.914 -0.005 0.000 3.019 17 V HA 0.707 4.827 4.120 -0.000 0.000 0.317 17 V C 0.007 176.102 176.094 0.001 0.000 1.094 17 V CA -1.063 61.237 62.300 -0.000 0.000 1.000 17 V CB 2.501 34.327 31.823 0.004 0.000 1.060 17 V HN 0.714 nan 8.190 nan 0.000 0.443 18 R N 1.550 122.052 120.500 0.003 0.000 2.631 18 R HA 0.445 4.785 4.340 -0.000 0.000 0.289 18 R C -0.306 176.001 176.300 0.011 0.000 1.303 18 R CA -0.368 55.733 56.100 0.002 0.000 0.989 18 R CB 1.957 32.254 30.300 -0.006 0.000 1.208 18 R HN 0.785 nan 8.270 nan 0.000 0.461 19 R N -0.072 120.442 120.500 0.023 0.000 1.364 19 R HA 0.186 4.526 4.340 -0.000 0.000 0.097 19 R C 0.137 176.479 176.300 0.070 0.000 0.962 19 R CA -0.610 55.519 56.100 0.049 0.000 1.960 19 R CB -0.288 30.048 30.300 0.060 0.000 1.053 19 R HN 0.328 nan 8.270 nan 0.000 0.714 20 H N 0.804 119.875 119.070 0.000 0.000 3.276 20 H HA 0.058 4.614 4.556 -0.000 0.000 0.247 20 H C 0.335 175.663 175.328 0.000 0.000 0.991 20 H CA 0.574 56.622 56.048 0.000 0.000 1.431 20 H CB -0.644 29.118 29.762 0.001 0.000 1.548 20 H HN 0.733 nan 8.280 nan 0.000 0.513 21 G N 4.527 113.171 108.800 -0.260 0.000 2.447 21 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.293 21 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.293 21 G C 0.180 175.010 174.900 -0.117 0.000 0.894 21 G CA 1.007 45.977 45.100 -0.216 0.000 1.066 21 G HN 0.770 nan 8.290 nan 0.000 0.503 22 R N -1.397 119.071 120.500 -0.053 0.000 2.668 22 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 22 R C -0.307 175.987 176.300 -0.009 0.000 1.019 22 R CA -0.868 55.220 56.100 -0.020 0.000 0.894 22 R CB 1.387 31.692 30.300 0.008 0.000 1.228 22 R HN 0.289 nan 8.270 nan 0.000 0.460 23 V N 4.495 124.406 119.914 -0.006 0.000 2.615 23 V HA 0.327 4.447 4.120 -0.000 0.000 0.308 23 V C 0.018 176.113 176.094 0.001 0.000 1.257 23 V CA -0.683 61.615 62.300 -0.004 0.000 1.454 23 V CB -0.272 31.547 31.823 -0.008 0.000 1.537 23 V HN 0.446 nan 8.190 nan 0.000 0.566 24 L N 1.272 122.499 121.223 0.007 0.000 2.514 24 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 24 L C 0.250 177.124 176.870 0.006 0.000 1.223 24 L CA 0.962 55.809 54.840 0.010 0.000 0.864 24 L CB 0.371 42.439 42.059 0.015 0.000 1.118 24 L HN 0.170 nan 8.230 nan 0.000 0.494 25 V N 4.450 124.368 119.914 0.008 0.000 2.483 25 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 25 V C 0.350 176.450 176.094 0.011 0.000 1.035 25 V CA -0.441 61.860 62.300 0.002 0.000 0.896 25 V CB 1.714 33.536 31.823 -0.001 0.000 0.986 25 V HN 0.667 nan 8.190 nan 0.000 0.447 26 I N 1.757 122.331 120.570 0.006 0.000 2.997 26 I HA 0.430 4.600 4.170 -0.000 0.000 0.329 26 I C 0.200 176.328 176.117 0.017 0.000 1.367 26 I CA -0.197 61.112 61.300 0.014 0.000 0.902 26 I CB 0.584 38.591 38.000 0.011 0.000 2.104 26 I HN 0.551 nan 8.210 nan 0.000 0.581 27 C N 1.862 121.179 119.300 0.028 0.000 2.580 27 C HA 0.302 4.762 4.460 -0.000 0.000 0.371 27 C C 2.431 177.468 174.990 0.078 0.000 1.308 27 C CA 0.826 59.869 59.018 0.042 0.000 2.428 27 C CB 1.345 29.106 27.740 0.035 0.000 2.529 27 C HN 0.864 nan 8.230 nan 0.000 0.657 28 S N 3.221 118.971 115.700 0.083 0.000 2.365 28 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 28 S C 0.866 175.510 174.600 0.073 0.000 1.039 28 S CA 1.220 59.462 58.200 0.070 0.000 1.033 28 S CB -0.680 62.560 63.200 0.066 0.000 0.887 28 S HN 0.888 nan 8.310 nan 0.000 0.447 29 N N 0.858 119.631 118.700 0.122 0.000 2.424 29 N HA 0.205 4.945 4.740 -0.000 0.000 0.257 29 N C 1.158 176.698 175.510 0.049 0.000 1.250 29 N CA 0.527 53.600 53.050 0.037 0.000 0.946 29 N CB 1.643 40.064 38.487 -0.110 0.000 1.175 29 N HN 0.222 nan 8.380 nan 0.000 0.477 30 V N 0.226 120.138 119.914 -0.004 0.000 2.795 30 V HA 0.220 4.340 4.120 -0.000 0.000 0.243 30 V C 1.258 177.356 176.094 0.007 0.000 1.069 30 V CA 0.753 63.061 62.300 0.014 0.000 1.089 30 V CB -0.404 31.420 31.823 0.001 0.000 0.756 30 V HN 0.360 nan 8.190 nan 0.000 0.471 31 K N 0.089 120.458 120.400 -0.052 0.000 2.632 31 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 31 K C 1.334 177.927 176.600 -0.012 0.000 1.023 31 K CA 0.710 56.965 56.287 -0.054 0.000 1.098 31 K CB -0.889 31.550 32.500 -0.102 0.000 0.862 31 K HN 0.752 nan 8.250 nan 0.000 0.504 32 H N -0.973 118.098 119.070 0.002 0.000 3.058 32 H HA 0.200 4.756 4.556 0.000 0.000 0.258 32 H C -0.198 175.131 175.328 0.002 0.000 1.015 32 H CA -0.414 55.635 56.048 0.001 0.000 1.210 32 H CB 0.752 30.515 29.762 0.001 0.000 1.481 32 H HN -0.070 nan 8.280 nan 0.000 0.492 33 K N 2.402 122.876 120.400 0.124 0.000 2.447 33 K HA 0.022 4.342 4.320 -0.000 0.000 0.281 33 K C -0.216 176.416 176.600 0.053 0.000 1.031 33 K CA 0.586 56.914 56.287 0.067 0.000 1.019 33 K CB 0.766 33.293 32.500 0.045 0.000 0.918 33 K HN 0.331 nan 8.250 nan 0.000 0.476 34 Q N 1.938 121.760 119.800 0.036 0.000 2.496 34 Q HA 0.598 4.938 4.340 -0.000 0.000 0.286 34 Q C -0.912 175.099 176.000 0.017 0.000 1.103 34 Q CA -1.103 54.716 55.803 0.026 0.000 0.813 34 Q CB 2.644 31.394 28.738 0.020 0.000 1.444 34 Q HN 0.387 nan 8.270 nan 0.000 0.443 35 R N 0.250 120.758 120.500 0.013 0.000 2.594 35 R HA 0.156 4.496 4.340 -0.000 0.000 0.265 35 R C -1.762 174.542 176.300 0.006 0.000 1.070 35 R CA -0.260 55.846 56.100 0.010 0.000 0.909 35 R CB 1.743 32.051 30.300 0.012 0.000 1.243 35 R HN 0.546 nan 8.270 nan 0.000 0.455 36 Q N 1.910 121.711 119.800 0.002 0.000 2.842 36 Q HA 0.516 4.856 4.340 -0.000 0.000 0.323 36 Q C -0.881 175.117 176.000 -0.003 0.000 1.111 36 Q CA 0.056 55.858 55.803 -0.002 0.000 1.047 36 Q CB 1.228 29.962 28.738 -0.006 0.000 1.280 36 Q HN 0.837 nan 8.270 nan 0.000 0.475 37 G N 0.000 108.801 108.800 0.001 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 45.101 45.100 0.002 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925