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 2jpm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKWGWLAWVD PAYEFIKGFG KGAIKEGNKD KWKNI 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 K HA 0.000 4.223 4.320 -0.162 0.000 0.191 1 K C 0.000 176.552 176.600 -0.081 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 K N 1.107 121.470 120.400 -0.063 0.000 2.378 2 K HA -0.015 4.352 4.320 0.079 0.000 0.288 2 K C 0.537 177.127 176.600 -0.017 0.000 1.057 2 K CA 0.144 56.437 56.287 0.010 0.000 0.971 2 K CB 0.204 32.710 32.500 0.010 0.000 0.975 2 K HN -0.134 8.077 8.250 -0.065 0.000 0.475 3 W N 5.965 127.287 121.300 0.036 0.000 2.640 3 W HA -0.045 4.639 4.660 0.040 0.000 0.268 3 W C 1.497 178.031 176.519 0.026 0.000 1.263 3 W CA 1.690 59.056 57.345 0.035 0.000 1.344 3 W CB 0.148 29.625 29.460 0.028 0.000 1.093 3 W HN 0.537 8.930 8.180 0.355 0.000 0.603 4 G N -0.482 108.440 108.800 0.204 0.000 2.475 4 G HA2 -0.356 3.656 3.960 0.086 0.000 0.220 4 G HA3 -0.356 3.579 3.960 -0.042 0.000 0.220 4 G C 0.384 175.230 174.900 -0.090 0.000 1.125 4 G CA 1.565 46.686 45.100 0.035 0.000 0.755 4 G HN 0.192 8.604 8.290 0.203 0.000 0.565 5 W N -0.048 121.129 121.300 -0.205 0.000 2.476 5 W HA -0.058 4.389 4.660 -0.354 0.000 0.281 5 W C 0.147 176.652 176.519 -0.023 0.000 1.230 5 W CA 1.102 58.328 57.345 -0.197 0.000 1.287 5 W CB 0.127 29.490 29.460 -0.161 0.000 1.108 5 W HN -0.237 8.025 8.180 0.174 0.022 0.567 6 L N -0.798 120.364 121.223 -0.101 0.000 2.093 6 L HA -0.278 3.849 4.340 -0.355 0.000 0.208 6 L C 1.769 178.616 176.870 -0.039 0.000 1.085 6 L CA 2.662 57.399 54.840 -0.172 0.000 0.755 6 L CB -0.007 41.975 42.059 -0.128 0.000 0.904 6 L HN -0.901 7.251 8.230 0.042 0.103 0.435 7 A N -1.242 121.660 122.820 0.137 0.000 2.070 7 A HA -0.121 4.317 4.320 0.197 0.000 0.220 7 A C 0.743 178.501 177.584 0.290 0.000 1.159 7 A CA 2.504 54.685 52.037 0.241 0.000 0.656 7 A CB -0.488 18.708 19.000 0.327 0.000 0.800 7 A HN -0.125 8.125 8.150 0.167 0.000 0.453 8 W N -4.234 116.969 121.300 -0.161 0.000 3.345 8 W HA 0.049 4.643 4.660 -0.111 0.000 0.282 8 W C -0.203 176.092 176.519 -0.372 0.000 1.302 8 W CA -0.175 57.039 57.345 -0.218 0.000 1.724 8 W CB -0.829 28.526 29.460 -0.175 0.000 1.104 8 W HN -0.585 7.566 8.180 0.203 0.151 0.694 9 V N 0.030 119.834 119.914 -0.184 0.000 2.500 9 V HA -0.192 3.727 4.120 -0.334 0.000 0.243 9 V C 0.226 176.259 176.094 -0.101 0.000 1.039 9 V CA 2.944 65.098 62.300 -0.243 0.000 1.053 9 V CB 0.673 32.336 31.823 -0.267 0.000 0.695 9 V HN -0.599 7.314 8.190 -0.114 0.209 0.463 10 D N -3.585 116.793 120.400 -0.037 0.000 3.198 10 D HA 0.221 4.868 4.640 0.012 0.000 0.237 10 D C -1.674 174.671 176.300 0.075 0.000 1.468 10 D CA -0.984 53.031 54.000 0.025 0.000 0.948 10 D CB 0.023 40.856 40.800 0.054 0.000 1.479 10 D HN -0.584 7.772 8.370 -0.023 0.000 0.611 11 P HA -0.026 4.470 4.420 0.128 0.000 0.219 11 P C 0.576 177.948 177.300 0.121 0.000 1.150 11 P CA 1.353 64.507 63.100 0.089 0.000 0.814 11 P CB 0.490 32.210 31.700 0.033 0.000 0.787 12 A N -1.468 121.385 122.820 0.056 0.000 1.902 12 A HA -0.257 4.066 4.320 0.005 0.000 0.217 12 A C 1.821 179.487 177.584 0.137 0.000 1.181 12 A CA 2.741 54.804 52.037 0.044 0.000 0.623 12 A CB -1.131 17.845 19.000 -0.040 0.000 0.818 12 A HN 0.021 8.162 8.150 0.018 0.020 0.443 13 Y N -0.583 119.732 120.300 0.026 0.000 2.030 13 Y HA -0.556 3.996 4.550 0.003 0.000 0.274 13 Y C 1.726 177.642 175.900 0.027 0.000 1.153 13 Y CA 3.467 61.577 58.100 0.016 0.000 1.115 13 Y CB 0.074 38.536 38.460 0.003 0.000 0.969 13 Y HN -0.610 8.023 8.280 0.225 -0.219 0.488 14 E N -1.923 118.470 120.200 0.322 0.000 2.160 14 E HA -0.508 3.959 4.350 0.196 0.000 0.195 14 E C 2.453 179.130 176.600 0.128 0.000 0.991 14 E CA 2.433 58.951 56.400 0.197 0.000 0.810 14 E CB -0.678 29.111 29.700 0.148 0.000 0.742 14 E HN -0.595 7.943 8.360 0.296 0.000 0.466 15 F N 1.238 121.191 119.950 0.005 0.000 2.171 15 F HA -0.323 4.194 4.527 -0.017 0.000 0.300 15 F C 1.290 176.917 175.800 -0.289 0.000 1.090 15 F CA 3.307 61.262 58.000 -0.075 0.000 1.293 15 F CB 0.330 39.305 39.000 -0.040 0.000 1.013 15 F HN -0.437 7.941 8.300 0.306 0.106 0.486 16 I N -2.385 118.150 120.570 -0.058 0.000 2.353 16 I HA -0.479 3.483 4.170 -0.347 0.000 0.248 16 I C 2.184 178.117 176.117 -0.307 0.000 1.119 16 I CA 3.351 64.511 61.300 -0.235 0.000 1.417 16 I CB 0.010 37.918 38.000 -0.154 0.000 1.078 16 I HN -0.061 8.079 8.210 0.086 0.121 0.421 17 K N -1.128 119.182 120.400 -0.151 0.000 2.228 17 K HA -0.179 4.083 4.320 -0.096 0.000 0.202 17 K C 2.686 179.212 176.600 -0.122 0.000 1.051 17 K CA 2.117 58.350 56.287 -0.090 0.000 0.960 17 K CB -0.525 31.994 32.500 0.033 0.000 0.743 17 K HN -0.508 7.631 8.250 -0.054 0.078 0.458 18 G N -1.631 107.056 108.800 -0.188 0.000 2.485 18 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.221 18 G HA3 -0.238 3.667 3.960 -0.092 0.000 0.221 18 G C -0.918 174.019 174.900 0.062 0.000 1.115 18 G CA 1.311 46.364 45.100 -0.079 0.000 0.751 18 G HN -0.037 7.996 8.290 -0.227 0.121 0.567 19 F N -5.017 114.835 119.950 -0.163 0.000 2.793 19 F HA 0.137 4.606 4.527 -0.095 0.000 0.316 19 F C -2.031 173.705 175.800 -0.107 0.000 1.147 19 F CA -1.042 56.879 58.000 -0.132 0.000 0.930 19 F CB 1.285 40.191 39.000 -0.157 0.000 1.277 19 F HN -0.936 6.965 8.300 -0.605 0.037 0.443 20 G N -1.259 107.606 108.800 0.109 0.000 2.427 20 G HA2 -0.291 3.725 3.960 0.094 0.000 0.193 20 G HA3 -0.291 3.641 3.960 -0.046 0.000 0.193 20 G C -0.939 173.946 174.900 -0.025 0.000 1.086 20 G CA 0.079 45.197 45.100 0.030 0.000 0.818 20 G HN 0.171 8.565 8.290 0.173 0.000 0.490 21 K N -3.484 116.911 120.400 -0.008 0.000 2.256 21 K HA 0.019 4.324 4.320 -0.025 0.000 0.130 21 K C -0.619 175.971 176.600 -0.016 0.000 2.157 21 K CA 1.071 57.345 56.287 -0.022 0.000 1.240 21 K CB 0.392 32.871 32.500 -0.034 0.000 2.378 21 K HN -0.149 8.110 8.250 0.015 0.000 0.491 22 G N -1.830 106.966 108.800 -0.007 0.000 4.242 22 G HA2 -0.029 3.919 3.960 -0.020 0.000 0.159 22 G HA3 -0.029 3.924 3.960 -0.012 0.000 0.159 22 G C -0.126 174.773 174.900 -0.001 0.000 0.921 22 G CA 0.697 45.791 45.100 -0.010 0.000 0.910 22 G HN -0.405 7.888 8.290 0.004 0.000 0.419 23 A N 2.509 125.337 122.820 0.014 0.000 1.849 23 A HA -0.292 4.035 4.320 0.013 0.000 0.217 23 A C 0.751 178.349 177.584 0.023 0.000 1.202 23 A CA 3.094 55.145 52.037 0.023 0.000 0.629 23 A CB -0.615 18.411 19.000 0.042 0.000 0.834 23 A HN 0.226 8.384 8.150 0.013 0.000 0.447 24 I N -3.779 116.820 120.570 0.047 0.000 2.439 24 I HA -0.339 3.828 4.170 -0.006 0.000 0.251 24 I C 1.409 177.518 176.117 -0.013 0.000 1.139 24 I CA 0.980 62.290 61.300 0.016 0.000 1.438 24 I CB -0.062 37.954 38.000 0.026 0.000 1.085 24 I HN -0.090 8.173 8.210 0.087 0.000 0.427 25 K N -0.641 119.751 120.400 -0.014 0.000 2.002 25 K HA -0.339 3.937 4.320 -0.074 0.000 0.209 25 K C 2.072 178.631 176.600 -0.069 0.000 1.048 25 K CA 4.069 60.323 56.287 -0.054 0.000 0.930 25 K CB -0.413 32.057 32.500 -0.051 0.000 0.714 25 K HN 0.036 8.269 8.250 0.008 0.021 0.438 26 E N -3.557 116.617 120.200 -0.042 0.000 2.482 26 E HA -0.150 4.169 4.350 -0.051 0.000 0.196 26 E C 0.817 177.405 176.600 -0.021 0.000 1.047 26 E CA 1.378 57.757 56.400 -0.036 0.000 0.869 26 E CB -0.538 29.149 29.700 -0.021 0.000 0.836 26 E HN 0.065 8.287 8.360 -0.028 0.121 0.520 27 G N -1.861 106.928 108.800 -0.018 0.000 2.490 27 G HA2 -0.069 3.893 3.960 0.003 0.000 0.211 27 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.211 27 G C 0.472 175.378 174.900 0.010 0.000 1.159 27 G CA 0.425 45.523 45.100 -0.004 0.000 0.819 27 G HN -0.773 7.290 8.290 -0.024 0.213 0.539 28 N N 0.338 119.035 118.700 -0.005 0.000 2.250 28 N HA -0.158 4.628 4.740 0.077 0.000 0.181 28 N C 1.894 177.437 175.510 0.055 0.000 1.017 28 N CA 2.432 55.504 53.050 0.037 0.000 0.866 28 N CB 0.300 38.794 38.487 0.011 0.000 0.985 28 N HN -0.149 8.214 8.380 -0.029 0.000 0.429 29 K N -1.443 118.894 120.400 -0.105 0.000 2.296 29 K HA -0.200 3.811 4.320 -0.515 0.000 0.200 29 K C 1.302 177.924 176.600 0.037 0.000 1.048 29 K CA 2.930 59.088 56.287 -0.215 0.000 0.966 29 K CB -0.338 31.978 32.500 -0.307 0.000 0.754 29 K HN -0.440 7.743 8.250 -0.111 0.000 0.466 30 D N -1.862 118.564 120.400 0.043 0.000 2.221 30 D HA -0.253 4.415 4.640 0.047 0.000 0.204 30 D C 1.720 178.086 176.300 0.109 0.000 0.982 30 D CA 3.132 57.169 54.000 0.061 0.000 0.857 30 D CB -0.402 40.420 40.800 0.036 0.000 0.934 30 D HN 0.307 8.559 8.370 0.014 0.127 0.475 31 K N -1.662 118.840 120.400 0.171 0.000 2.137 31 K HA -0.143 4.237 4.320 0.101 0.000 0.202 31 K C 1.650 178.376 176.600 0.211 0.000 1.052 31 K CA 1.774 58.160 56.287 0.164 0.000 0.961 31 K CB -0.284 32.306 32.500 0.150 0.000 0.741 31 K HN -0.889 7.440 8.250 0.194 0.037 0.452 32 W N -0.763 120.533 121.300 -0.006 0.000 2.331 32 W HA -0.256 4.401 4.660 -0.006 0.000 0.291 32 W C 1.653 178.170 176.519 -0.004 0.000 1.214 32 W CA 2.589 59.931 57.345 -0.005 0.000 1.228 32 W CB -0.336 29.122 29.460 -0.004 0.000 1.135 32 W HN -0.316 8.152 8.180 0.644 0.098 0.537 33 K N -1.531 119.001 120.400 0.219 0.000 2.262 33 K HA -0.166 4.226 4.320 0.119 0.000 0.200 33 K C 0.671 177.314 176.600 0.073 0.000 1.049 33 K CA 0.635 56.995 56.287 0.121 0.000 0.979 33 K CB 0.681 33.237 32.500 0.093 0.000 0.773 33 K HN -0.663 7.701 8.250 0.231 0.025 0.474 34 N N -3.646 115.096 118.700 0.070 0.000 2.714 34 N HA -0.359 4.405 4.740 0.039 0.000 0.250 34 N C -1.351 174.177 175.510 0.030 0.000 1.117 34 N CA 1.563 54.637 53.050 0.039 0.000 0.719 34 N CB -0.552 37.946 38.487 0.019 0.000 1.081 34 N HN -0.299 8.028 8.380 0.096 0.111 0.557 35 I N 0.000 120.591 120.570 0.035 0.000 0.000 35 I HA 0.000 4.182 4.170 0.020 0.000 0.000 35 I CA 0.000 61.315 61.300 0.026 0.000 0.000 35 I CB 0.000 38.014 38.000 0.024 0.000 0.000 35 I HN 0.000 8.197 8.210 0.046 0.040 0.000