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 2jpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTWDDIGQGI GRVAYWVGKA LGNLSDVNQA SRINRKKKH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 1 G C 0.000 174.745 174.900 -0.258 0.000 0.946 1 G CA 0.000 44.972 45.100 -0.213 0.000 0.502 2 T N -2.036 112.310 114.554 -0.346 0.000 3.555 2 T HA -0.005 4.242 4.350 -0.171 0.000 0.290 2 T C 0.277 174.889 174.700 -0.147 0.000 0.893 2 T CA -0.133 61.794 62.100 -0.289 0.000 1.029 2 T CB 1.090 69.713 68.868 -0.408 0.000 1.188 2 T HN -0.179 7.825 8.240 -0.394 0.000 0.526 3 W N 2.471 123.765 121.300 -0.009 0.000 2.364 3 W HA -0.101 4.551 4.660 -0.013 0.000 0.281 3 W C 0.012 176.526 176.519 -0.008 0.000 1.219 3 W CA 1.472 58.811 57.345 -0.010 0.000 1.220 3 W CB -0.490 28.965 29.460 -0.009 0.000 1.127 3 W HN 0.066 7.876 8.180 -0.618 0.000 0.556 4 D N -3.640 116.866 120.400 0.176 0.000 2.271 4 D HA 0.065 4.776 4.640 0.119 0.000 0.206 4 D C 1.373 177.708 176.300 0.058 0.000 0.967 4 D CA 2.144 56.209 54.000 0.108 0.000 0.867 4 D CB -0.435 40.416 40.800 0.085 0.000 0.960 4 D HN -0.231 8.180 8.370 0.127 0.035 0.509 5 D N 0.322 120.739 120.400 0.029 0.000 2.347 5 D HA -0.049 4.599 4.640 0.014 0.000 0.215 5 D C 1.455 177.765 176.300 0.018 0.000 0.976 5 D CA 2.017 56.023 54.000 0.010 0.000 0.884 5 D CB 0.140 40.928 40.800 -0.020 0.000 0.915 5 D HN -0.748 7.507 8.370 0.015 0.124 0.526 6 I N -2.049 118.544 120.570 0.037 0.000 2.399 6 I HA -0.356 3.824 4.170 0.018 0.000 0.254 6 I C 1.898 178.030 176.117 0.025 0.000 1.146 6 I CA 1.958 63.279 61.300 0.034 0.000 1.412 6 I CB -1.076 36.961 38.000 0.062 0.000 1.076 6 I HN -0.514 7.673 8.210 0.058 0.057 0.432 7 G N -4.619 104.202 108.800 0.034 0.000 2.796 7 G HA2 -0.039 3.941 3.960 0.035 0.000 0.210 7 G HA3 -0.039 3.944 3.960 0.039 0.000 0.210 7 G C 0.687 175.609 174.900 0.038 0.000 1.146 7 G CA 0.091 45.213 45.100 0.036 0.000 0.779 7 G HN -0.678 7.605 8.290 0.041 0.032 0.535 8 Q N 0.529 120.347 119.800 0.030 0.000 2.248 8 Q HA -0.256 4.103 4.340 0.031 0.000 0.208 8 Q C 0.661 176.680 176.000 0.033 0.000 0.984 8 Q CA 1.565 57.384 55.803 0.028 0.000 0.875 8 Q CB 0.436 29.184 28.738 0.017 0.000 0.910 8 Q HN -0.433 7.710 8.270 0.027 0.143 0.433 9 G N -3.461 105.358 108.800 0.032 0.000 2.419 9 G HA2 -0.156 3.837 3.960 0.055 0.000 0.228 9 G HA3 -0.156 3.828 3.960 0.041 0.000 0.228 9 G C -0.039 174.875 174.900 0.023 0.000 1.177 9 G CA -0.547 44.577 45.100 0.039 0.000 0.876 9 G HN -0.572 7.703 8.290 0.026 0.030 0.493 10 I N -0.902 119.674 120.570 0.011 0.000 2.700 10 I HA -0.169 3.998 4.170 -0.005 0.000 0.261 10 I C 0.230 176.344 176.117 -0.006 0.000 1.219 10 I CA 1.077 62.374 61.300 -0.004 0.000 1.463 10 I CB -0.450 37.540 38.000 -0.017 0.000 1.092 10 I HN -0.264 7.953 8.210 0.012 0.000 0.452 11 G N -2.134 106.671 108.800 0.008 0.000 4.180 11 G HA2 -0.055 3.920 3.960 0.026 0.000 0.234 11 G HA3 -0.055 3.900 3.960 -0.007 0.000 0.234 11 G C -0.812 174.130 174.900 0.071 0.000 3.778 11 G CA 0.111 45.223 45.100 0.019 0.000 0.598 11 G HN -0.528 7.717 8.290 0.020 0.058 0.220 12 R N -0.644 119.916 120.500 0.100 0.000 3.770 12 R HA -0.361 4.076 4.340 0.162 0.000 0.305 12 R C -0.082 176.366 176.300 0.246 0.000 1.184 12 R CA 0.996 57.204 56.100 0.180 0.000 0.823 12 R CB -0.747 29.681 30.300 0.214 0.000 1.285 12 R HN 0.039 8.353 8.270 0.074 0.000 0.499 13 V N -3.854 116.144 119.914 0.141 0.000 2.392 13 V HA -0.386 3.785 4.120 0.085 0.000 0.249 13 V C 1.135 177.340 176.094 0.185 0.000 1.059 13 V CA 2.506 64.875 62.300 0.115 0.000 1.051 13 V CB -0.984 30.857 31.823 0.031 0.000 0.658 13 V HN 0.067 8.280 8.190 0.090 0.032 0.455 14 A N 0.680 123.602 122.820 0.170 0.000 1.845 14 A HA -0.300 4.087 4.320 0.111 0.000 0.215 14 A C 1.813 179.504 177.584 0.179 0.000 1.195 14 A CA 3.290 55.417 52.037 0.151 0.000 0.616 14 A CB -1.093 17.987 19.000 0.133 0.000 0.832 14 A HN 0.098 8.328 8.150 0.153 0.012 0.443 15 Y N -1.924 118.446 120.300 0.116 0.000 2.333 15 Y HA -0.304 4.284 4.550 0.062 0.000 0.290 15 Y C 1.804 177.779 175.900 0.125 0.000 1.144 15 Y CA 3.121 61.278 58.100 0.095 0.000 1.228 15 Y CB 0.073 38.578 38.460 0.075 0.000 0.985 15 Y HN -0.112 8.397 8.280 0.382 0.000 0.542 16 W N -0.848 120.538 121.300 0.143 0.000 2.413 16 W HA -0.314 4.405 4.660 0.099 0.000 0.315 16 W C 1.577 178.118 176.519 0.036 0.000 1.186 16 W CA 3.595 60.991 57.345 0.085 0.000 1.326 16 W CB 0.543 30.045 29.460 0.069 0.000 1.153 16 W HN 0.248 8.582 8.180 0.469 0.128 0.489 17 V N -0.822 119.336 119.914 0.406 0.000 2.252 17 V HA -0.545 3.765 4.120 0.317 0.000 0.249 17 V C 2.559 178.719 176.094 0.109 0.000 1.056 17 V CA 4.119 66.565 62.300 0.244 0.000 1.022 17 V CB -0.917 30.995 31.823 0.147 0.000 0.641 17 V HN 0.357 8.672 8.190 0.388 0.108 0.445 18 G N -2.929 105.897 108.800 0.044 0.000 2.432 18 G HA2 -0.355 3.590 3.960 -0.024 0.000 0.219 18 G HA3 -0.355 3.548 3.960 -0.095 0.000 0.219 18 G C 0.937 175.794 174.900 -0.072 0.000 1.135 18 G CA 2.380 47.456 45.100 -0.041 0.000 0.767 18 G HN -0.069 8.260 8.290 0.065 0.000 0.550 19 K N 0.204 120.558 120.400 -0.077 0.000 2.116 19 K HA -0.186 4.064 4.320 -0.117 0.000 0.203 19 K C 0.582 177.123 176.600 -0.098 0.000 1.052 19 K CA 1.673 57.893 56.287 -0.111 0.000 0.952 19 K CB -0.135 32.282 32.500 -0.139 0.000 0.729 19 K HN -0.950 7.151 8.250 -0.035 0.128 0.446 20 A N -2.051 120.728 122.820 -0.068 0.000 1.897 20 A HA -0.163 4.113 4.320 -0.074 0.000 0.215 20 A C 2.934 180.519 177.584 0.002 0.000 1.181 20 A CA 2.505 54.526 52.037 -0.027 0.000 0.620 20 A CB -0.102 18.947 19.000 0.081 0.000 0.821 20 A HN -0.069 8.064 8.150 -0.029 0.000 0.443 21 L N -1.799 119.433 121.223 0.015 0.000 2.042 21 L HA -0.306 4.046 4.340 0.019 0.000 0.210 21 L C 1.659 178.523 176.870 -0.009 0.000 1.076 21 L CA 2.285 57.131 54.840 0.009 0.000 0.749 21 L CB -0.027 42.038 42.059 0.010 0.000 0.893 21 L HN 0.347 8.593 8.230 0.026 0.000 0.432 22 G N -5.259 103.525 108.800 -0.026 0.000 3.707 22 G HA2 0.012 3.958 3.960 -0.023 0.000 0.286 22 G HA3 0.012 3.948 3.960 -0.039 0.000 0.286 22 G C -0.906 173.972 174.900 -0.037 0.000 1.112 22 G CA -0.530 44.551 45.100 -0.032 0.000 0.861 22 G HN -0.471 7.791 8.290 -0.034 0.009 0.534 23 N N -0.178 118.500 118.700 -0.037 0.000 2.290 23 N HA -0.066 4.642 4.740 -0.053 0.000 0.269 23 N C -0.862 174.630 175.510 -0.030 0.000 1.295 23 N CA 1.392 54.416 53.050 -0.044 0.000 0.932 23 N CB 1.115 39.571 38.487 -0.051 0.000 1.128 23 N HN -0.524 7.644 8.380 -0.030 0.194 0.532 24 L N -2.488 118.717 121.223 -0.030 0.000 1.967 24 L HA 0.036 4.366 4.340 -0.017 0.000 0.222 24 L C 1.252 178.110 176.870 -0.020 0.000 1.189 24 L CA 1.433 56.261 54.840 -0.021 0.000 1.303 24 L CB 0.951 42.998 42.059 -0.020 0.000 2.607 24 L HN 0.007 8.214 8.230 -0.037 0.000 0.524 25 S N 1.351 117.036 115.700 -0.026 0.000 2.420 25 S HA -0.323 4.136 4.470 -0.019 0.000 0.237 25 S C 1.367 175.955 174.600 -0.019 0.000 1.023 25 S CA 3.362 61.548 58.200 -0.023 0.000 0.991 25 S CB -0.747 62.434 63.200 -0.031 0.000 0.792 25 S HN -0.056 8.311 8.310 -0.032 -0.076 0.488 26 D N 1.080 121.469 120.400 -0.019 0.000 2.117 26 D HA -0.211 4.424 4.640 -0.008 0.000 0.197 26 D C 2.122 178.420 176.300 -0.003 0.000 0.987 26 D CA 3.027 57.021 54.000 -0.009 0.000 0.829 26 D CB -0.586 40.211 40.800 -0.006 0.000 0.961 26 D HN -0.682 7.792 8.370 -0.026 -0.119 0.460 27 V N -0.326 119.585 119.914 -0.004 0.000 2.515 27 V HA -0.436 3.685 4.120 0.001 0.000 0.250 27 V C 1.879 177.971 176.094 -0.003 0.000 1.058 27 V CA 3.111 65.410 62.300 -0.002 0.000 1.064 27 V CB -0.706 31.115 31.823 -0.003 0.000 0.675 27 V HN -0.341 7.754 8.190 -0.008 0.091 0.461 28 N N 0.117 118.814 118.700 -0.005 0.000 2.069 28 N HA -0.412 4.325 4.740 -0.005 0.000 0.191 28 N C 2.399 177.908 175.510 -0.003 0.000 1.031 28 N CA 3.447 56.493 53.050 -0.005 0.000 0.852 28 N CB 0.039 38.521 38.487 -0.008 0.000 1.018 28 N HN -0.659 7.603 8.380 -0.008 0.114 0.423 29 Q N -0.635 119.164 119.800 -0.002 0.000 2.079 29 Q HA -0.257 4.084 4.340 0.001 0.000 0.200 29 Q C 2.114 178.117 176.000 0.005 0.000 0.974 29 Q CA 3.115 58.919 55.803 0.002 0.000 0.840 29 Q CB -0.062 28.678 28.738 0.003 0.000 0.898 29 Q HN -0.567 7.700 8.270 -0.003 0.000 0.430 30 A N -1.429 121.394 122.820 0.005 0.000 2.067 30 A HA -0.211 4.115 4.320 0.010 0.000 0.219 30 A C 1.898 179.485 177.584 0.006 0.000 1.158 30 A CA 2.567 54.608 52.037 0.008 0.000 0.661 30 A CB -0.969 18.037 19.000 0.009 0.000 0.801 30 A HN -0.218 7.935 8.150 0.004 0.000 0.452 31 S N -2.315 113.387 115.700 0.003 0.000 2.428 31 S HA -0.265 4.205 4.470 0.001 0.000 0.230 31 S C 1.772 176.372 174.600 0.000 0.000 1.014 31 S CA 2.572 60.772 58.200 0.000 0.000 0.957 31 S CB -0.218 62.980 63.200 -0.002 0.000 0.784 31 S HN -0.022 8.141 8.310 0.002 0.149 0.499 32 R N 1.781 122.282 120.500 0.002 0.000 2.080 32 R HA -0.129 4.211 4.340 0.000 0.000 0.222 32 R C 2.248 178.553 176.300 0.008 0.000 1.107 32 R CA 2.777 58.879 56.100 0.003 0.000 0.980 32 R CB -0.030 30.272 30.300 0.004 0.000 0.879 32 R HN -0.640 7.492 8.270 0.003 0.139 0.439 33 I N -1.175 119.401 120.570 0.010 0.000 2.493 33 I HA -0.514 3.666 4.170 0.016 0.000 0.254 33 I C 1.764 177.890 176.117 0.015 0.000 1.160 33 I CA 3.483 64.791 61.300 0.014 0.000 1.445 33 I CB -0.664 37.344 38.000 0.014 0.000 1.086 33 I HN -0.423 7.792 8.210 0.009 0.000 0.433 34 N N -0.044 118.662 118.700 0.011 0.000 2.062 34 N HA -0.301 4.447 4.740 0.013 0.000 0.191 34 N C 1.713 177.230 175.510 0.011 0.000 1.042 34 N CA 3.746 56.802 53.050 0.011 0.000 0.845 34 N CB 0.002 38.493 38.487 0.006 0.000 1.024 34 N HN -0.524 7.830 8.380 0.008 0.031 0.424 35 R N -0.182 120.320 120.500 0.004 0.000 2.148 35 R HA -0.212 4.123 4.340 -0.007 0.000 0.227 35 R C 1.764 178.070 176.300 0.010 0.000 1.103 35 R CA 2.497 58.595 56.100 -0.005 0.000 0.983 35 R CB 0.046 30.334 30.300 -0.020 0.000 0.874 35 R HN -0.779 7.492 8.270 0.002 0.000 0.451 36 K N -2.644 117.770 120.400 0.023 0.000 2.062 36 K HA -0.197 4.157 4.320 0.057 0.000 0.205 36 K C 2.415 179.054 176.600 0.063 0.000 1.051 36 K CA 2.196 58.510 56.287 0.045 0.000 0.941 36 K CB -0.459 32.061 32.500 0.033 0.000 0.719 36 K HN -0.213 8.021 8.250 0.016 0.025 0.440 37 K N -0.701 119.726 120.400 0.045 0.000 2.001 37 K HA -0.136 4.209 4.320 0.042 0.000 0.208 37 K C 1.946 178.583 176.600 0.061 0.000 1.048 37 K CA 2.256 58.570 56.287 0.044 0.000 0.932 37 K CB 0.077 32.594 32.500 0.029 0.000 0.715 37 K HN -0.476 7.692 8.250 0.033 0.101 0.437 38 K N -3.377 117.058 120.400 0.057 0.000 2.525 38 K HA -0.113 4.245 4.320 0.064 0.000 0.192 38 K C -0.604 176.073 176.600 0.129 0.000 1.029 38 K CA 0.105 56.432 56.287 0.067 0.000 1.029 38 K CB -0.003 32.519 32.500 0.037 0.000 0.814 38 K HN -0.441 7.834 8.250 0.042 0.000 0.503 39 H N 0.000 119.071 119.070 0.002 0.000 2.539 39 H HA 0.000 4.579 4.556 0.002 -0.022 0.296 39 H CA 0.000 56.049 56.048 0.002 0.000 1.023 39 H CB 0.000 29.763 29.762 0.002 0.000 1.292 39 H HN 0.000 8.145 8.280 0.128 0.211 0.496