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 2oob_1_A DATA FIRST_RESID 929 DATA SEQUENCE LENVDAKIAK LMGEGYAFEE VKRALEIAQN NVEVARSILR EFAF 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 929 L HA 0.000 nan 4.340 nan 0.000 0.249 929 L C 0.000 176.875 176.870 0.009 0.000 1.165 929 L CA 0.000 54.845 54.840 0.009 0.000 0.813 929 L CB 0.000 42.063 42.059 0.007 0.000 0.961 930 E N 1.383 121.588 120.200 0.009 0.000 2.392 930 E HA 0.112 4.554 4.350 0.154 0.000 0.256 930 E C -0.217 176.391 176.600 0.012 0.000 1.145 930 E CA 0.044 56.450 56.400 0.009 0.000 0.929 930 E CB 0.404 30.108 29.700 0.007 0.000 0.998 930 E HN 0.116 nan 8.360 nan 0.000 0.442 931 N N 0.923 119.631 118.700 0.013 0.000 2.908 931 N HA 0.083 4.916 4.740 0.154 0.000 0.316 931 N C 0.459 175.982 175.510 0.022 0.000 1.619 931 N CA -0.070 52.990 53.050 0.017 0.000 1.045 931 N CB -0.046 38.451 38.487 0.016 0.000 1.357 931 N HN 0.082 nan 8.380 nan 0.000 0.501 932 V N 0.075 120.003 119.914 0.023 0.000 2.287 932 V HA -0.225 3.987 4.120 0.154 0.000 0.248 932 V C 1.520 177.641 176.094 0.044 0.000 1.053 932 V CA 1.717 64.033 62.300 0.028 0.000 1.027 932 V CB -0.230 31.608 31.823 0.026 0.000 0.646 932 V HN 0.388 nan 8.190 nan 0.000 0.447 933 D N 0.338 120.769 120.400 0.051 0.000 2.117 933 D HA -0.113 4.619 4.640 0.154 0.000 0.197 933 D C 2.210 178.546 176.300 0.060 0.000 0.987 933 D CA 1.663 55.704 54.000 0.068 0.000 0.829 933 D CB -0.407 40.426 40.800 0.055 0.000 0.961 933 D HN 0.439 nan 8.370 nan 0.000 0.460 934 A N 0.882 123.727 122.820 0.043 0.000 1.933 934 A HA -0.194 4.218 4.320 0.154 0.000 0.218 934 A C 2.044 179.653 177.584 0.041 0.000 1.175 934 A CA 1.379 53.439 52.037 0.039 0.000 0.628 934 A CB -0.315 18.703 19.000 0.029 0.000 0.814 934 A HN 0.143 nan 8.150 nan 0.000 0.444 935 K N -0.494 119.929 120.400 0.037 0.000 2.057 935 K HA 0.005 4.417 4.320 0.154 0.000 0.206 935 K C 1.788 178.412 176.600 0.041 0.000 1.050 935 K CA 1.323 57.629 56.287 0.033 0.000 0.935 935 K CB -0.338 32.174 32.500 0.020 0.000 0.715 935 K HN 0.516 nan 8.250 nan 0.000 0.439 936 I N 1.246 121.848 120.570 0.052 0.000 2.127 936 I HA -0.321 3.942 4.170 0.154 0.000 0.241 936 I C 2.560 178.737 176.117 0.100 0.000 1.075 936 I CA 1.338 62.681 61.300 0.073 0.000 1.334 936 I CB -0.436 37.640 38.000 0.127 0.000 1.040 936 I HN 0.154 nan 8.210 nan 0.000 0.405 937 A N 0.640 123.517 122.820 0.096 0.000 1.883 937 A HA -0.287 4.125 4.320 0.154 0.000 0.217 937 A C 2.392 180.021 177.584 0.076 0.000 1.186 937 A CA 2.135 54.225 52.037 0.088 0.000 0.624 937 A CB -0.633 18.407 19.000 0.065 0.000 0.822 937 A HN 0.379 nan 8.150 nan 0.000 0.444 938 K N -0.369 120.070 120.400 0.064 0.000 2.009 938 K HA -0.130 4.282 4.320 0.154 0.000 0.210 938 K C 1.902 178.551 176.600 0.080 0.000 1.049 938 K CA 1.765 58.088 56.287 0.059 0.000 0.929 938 K CB -0.346 32.183 32.500 0.047 0.000 0.714 938 K HN 0.473 nan 8.250 nan 0.000 0.440 939 L N 0.382 121.661 121.223 0.092 0.000 2.093 939 L HA -0.128 4.304 4.340 0.154 0.000 0.208 939 L C 2.634 179.631 176.870 0.212 0.000 1.085 939 L CA 0.913 55.839 54.840 0.143 0.000 0.755 939 L CB -0.283 41.830 42.059 0.090 0.000 0.904 939 L HN 0.292 nan 8.230 nan 0.000 0.435 940 M N -0.369 119.325 119.600 0.157 0.000 2.106 940 M HA -0.176 4.396 4.480 0.154 0.000 0.259 940 M C 2.276 178.631 176.300 0.092 0.000 1.068 940 M CA 1.990 57.381 55.300 0.151 0.000 1.100 940 M CB -0.916 31.771 32.600 0.145 0.000 1.351 940 M HN 0.385 nan 8.290 nan 0.000 0.404 941 G N -0.058 108.786 108.800 0.073 0.000 2.448 941 G HA2 -0.183 3.870 3.960 0.154 0.000 0.219 941 G HA3 -0.183 3.870 3.960 0.154 0.000 0.219 941 G C 1.175 176.077 174.900 0.004 0.000 1.127 941 G CA 0.576 45.696 45.100 0.033 0.000 0.766 941 G HN 0.542 nan 8.290 nan 0.000 0.552 942 E N -0.301 119.917 120.200 0.030 0.000 2.511 942 E HA 0.269 4.712 4.350 0.154 0.000 0.196 942 E C 1.444 177.868 176.600 -0.293 0.000 1.066 942 E CA 0.210 56.594 56.400 -0.027 0.000 0.871 942 E CB 0.074 29.852 29.700 0.130 0.000 0.863 942 E HN 0.410 nan 8.360 nan 0.000 0.520 943 G N 0.611 109.217 108.800 -0.322 0.000 2.186 943 G HA2 -0.183 3.870 3.960 0.154 0.000 0.130 943 G HA3 -0.183 3.870 3.960 0.154 0.000 0.130 943 G C -0.755 173.774 174.900 -0.619 0.000 1.031 943 G CA -0.718 44.114 45.100 -0.447 0.000 0.697 943 G HN 0.116 nan 8.290 nan 0.000 0.494 944 Y N -0.026 120.288 120.300 0.023 0.000 2.499 944 Y HA 0.772 5.414 4.550 0.152 0.000 0.347 944 Y C 0.613 176.537 175.900 0.040 0.000 0.987 944 Y CA -0.611 57.505 58.100 0.026 0.000 1.044 944 Y CB 1.753 40.226 38.460 0.022 0.000 1.245 944 Y HN 0.469 nan 8.280 nan 0.000 0.461 945 A N 2.009 124.954 122.820 0.208 0.000 2.351 945 A HA 0.232 4.644 4.320 0.154 0.000 0.257 945 A C 0.903 178.586 177.584 0.165 0.000 1.087 945 A CA -0.324 51.810 52.037 0.161 0.000 0.798 945 A CB -0.059 19.020 19.000 0.131 0.000 1.033 945 A HN 0.936 nan 8.150 nan 0.000 0.488 946 F N 0.896 120.882 119.950 0.060 0.000 2.063 946 F HA -0.234 4.388 4.527 0.159 0.000 0.298 946 F C 2.073 177.898 175.800 0.041 0.000 1.109 946 F CA 2.696 60.724 58.000 0.048 0.000 1.212 946 F CB 0.037 39.056 39.000 0.033 0.000 0.973 946 F HN 0.695 nan 8.300 nan 0.000 0.480 947 E N 0.498 120.662 120.200 -0.059 0.000 2.077 947 E HA -0.221 4.221 4.350 0.154 0.000 0.193 947 E C 2.131 178.617 176.600 -0.190 0.000 0.989 947 E CA 1.611 57.899 56.400 -0.186 0.000 0.800 947 E CB -0.589 29.129 29.700 0.030 0.000 0.746 947 E HN 0.647 nan 8.360 nan 0.000 0.452 948 E N 0.517 120.668 120.200 -0.081 0.000 2.058 948 E HA -0.151 4.291 4.350 0.154 0.000 0.194 948 E C 2.264 178.786 176.600 -0.129 0.000 0.997 948 E CA 1.350 57.711 56.400 -0.066 0.000 0.801 948 E CB -0.007 29.706 29.700 0.021 0.000 0.746 948 E HN 0.017 nan 8.360 nan 0.000 0.450 949 V N 1.371 121.200 119.914 -0.141 0.000 2.307 949 V HA -0.274 3.939 4.120 0.154 0.000 0.245 949 V C 2.368 178.332 176.094 -0.217 0.000 1.045 949 V CA 1.844 64.057 62.300 -0.146 0.000 1.024 949 V CB -0.466 31.317 31.823 -0.067 0.000 0.651 949 V HN 0.224 nan 8.190 nan 0.000 0.449 950 K N 0.139 120.301 120.400 -0.397 0.000 2.020 950 K HA -0.312 4.101 4.320 0.154 0.000 0.212 950 K C 2.383 178.853 176.600 -0.218 0.000 1.050 950 K CA 2.266 58.321 56.287 -0.387 0.000 0.929 950 K CB -0.189 31.913 32.500 -0.664 0.000 0.714 950 K HN 0.206 nan 8.250 nan 0.000 0.443 951 R N 0.589 120.969 120.500 -0.200 0.000 2.073 951 R HA -0.061 4.371 4.340 0.154 0.000 0.234 951 R C 1.978 178.211 176.300 -0.112 0.000 1.134 951 R CA 1.895 57.915 56.100 -0.132 0.000 0.952 951 R CB -0.885 29.346 30.300 -0.115 0.000 0.850 951 R HN 0.338 nan 8.270 nan 0.000 0.433 952 A N 0.393 123.142 122.820 -0.118 0.000 1.902 952 A HA -0.107 4.305 4.320 0.154 0.000 0.217 952 A C 2.314 179.850 177.584 -0.080 0.000 1.181 952 A CA 1.547 53.524 52.037 -0.099 0.000 0.623 952 A CB -0.644 18.285 19.000 -0.117 0.000 0.818 952 A HN 0.368 nan 8.150 nan 0.000 0.443 953 L N -0.838 120.334 121.223 -0.085 0.000 2.083 953 L HA -0.206 4.227 4.340 0.154 0.000 0.209 953 L C 2.638 179.477 176.870 -0.051 0.000 1.083 953 L CA 1.538 56.342 54.840 -0.060 0.000 0.752 953 L CB -0.544 41.481 42.059 -0.056 0.000 0.899 953 L HN 0.499 nan 8.230 nan 0.000 0.433 954 E N 0.349 120.512 120.200 -0.062 0.000 2.023 954 E HA -0.265 4.178 4.350 0.154 0.000 0.196 954 E C 2.244 178.817 176.600 -0.045 0.000 1.003 954 E CA 1.591 57.961 56.400 -0.050 0.000 0.809 954 E CB -0.190 29.476 29.700 -0.057 0.000 0.755 954 E HN 0.436 nan 8.360 nan 0.000 0.449 955 I N 1.058 121.595 120.570 -0.054 0.000 2.151 955 I HA -0.289 3.973 4.170 0.154 0.000 0.243 955 I C 2.324 178.420 176.117 -0.036 0.000 1.080 955 I CA 1.175 62.445 61.300 -0.050 0.000 1.339 955 I CB -0.274 37.688 38.000 -0.065 0.000 1.039 955 I HN 0.086 nan 8.210 nan 0.000 0.409 956 A N -0.374 122.425 122.820 -0.034 0.000 2.235 956 A HA -0.086 4.326 4.320 0.154 0.000 0.208 956 A C 1.059 178.632 177.584 -0.019 0.000 1.172 956 A CA 0.182 52.205 52.037 -0.023 0.000 0.786 956 A CB -0.509 18.477 19.000 -0.024 0.000 0.804 956 A HN 0.607 nan 8.150 nan 0.000 0.479 957 Q N -0.795 118.993 119.800 -0.021 0.000 2.451 957 Q HA -0.253 4.180 4.340 0.154 0.000 0.305 957 Q C -0.158 175.834 176.000 -0.012 0.000 1.345 957 Q CA 0.351 56.145 55.803 -0.016 0.000 0.854 957 Q CB -1.765 26.966 28.738 -0.012 0.000 1.162 957 Q HN 0.741 nan 8.270 nan 0.000 0.440 958 N N -1.337 117.353 118.700 -0.015 0.000 2.828 958 N HA -0.173 4.659 4.740 0.154 0.000 0.248 958 N C -0.477 175.029 175.510 -0.007 0.000 1.044 958 N CA 1.276 54.319 53.050 -0.011 0.000 0.851 958 N CB -1.018 37.465 38.487 -0.006 0.000 1.136 958 N HN 0.607 nan 8.380 nan 0.000 0.572 959 N N 1.257 119.951 118.700 -0.009 0.000 2.411 959 N HA 0.185 5.018 4.740 0.154 0.000 0.259 959 N C 1.221 176.727 175.510 -0.007 0.000 1.103 959 N CA -0.001 53.046 53.050 -0.006 0.000 0.954 959 N CB 1.061 39.545 38.487 -0.005 0.000 1.085 959 N HN -0.096 nan 8.380 nan 0.000 0.485 960 V N 4.281 124.194 119.914 -0.002 0.000 2.343 960 V HA -0.216 3.997 4.120 0.154 0.000 0.247 960 V C 1.674 177.768 176.094 -0.001 0.000 1.051 960 V CA 1.665 63.965 62.300 -0.000 0.000 1.036 960 V CB -0.372 31.456 31.823 0.009 0.000 0.654 960 V HN 0.618 nan 8.190 nan 0.000 0.451 961 E N 0.090 120.291 120.200 0.002 0.000 2.077 961 E HA -0.157 4.285 4.350 0.154 0.000 0.193 961 E C 2.120 178.718 176.600 -0.003 0.000 0.989 961 E CA 1.264 57.666 56.400 0.002 0.000 0.800 961 E CB -0.618 29.084 29.700 0.004 0.000 0.746 961 E HN 0.428 nan 8.360 nan 0.000 0.452 962 V N 0.866 120.778 119.914 -0.005 0.000 2.323 962 V HA -0.200 4.012 4.120 0.154 0.000 0.244 962 V C 2.208 178.294 176.094 -0.013 0.000 1.041 962 V CA 1.652 63.949 62.300 -0.004 0.000 1.025 962 V CB -0.863 30.959 31.823 -0.003 0.000 0.656 962 V HN 0.337 nan 8.190 nan 0.000 0.451 963 A N 0.269 123.074 122.820 -0.025 0.000 1.908 963 A HA -0.294 4.119 4.320 0.154 0.000 0.218 963 A C 2.404 179.942 177.584 -0.077 0.000 1.181 963 A CA 2.284 54.292 52.037 -0.049 0.000 0.627 963 A CB -0.610 18.358 19.000 -0.053 0.000 0.818 963 A HN 0.511 nan 8.150 nan 0.000 0.445 964 R N -0.211 120.256 120.500 -0.055 0.000 2.073 964 R HA -0.111 4.321 4.340 0.154 0.000 0.234 964 R C 2.253 178.514 176.300 -0.065 0.000 1.134 964 R CA 1.868 57.930 56.100 -0.063 0.000 0.952 964 R CB -0.371 29.929 30.300 -0.000 0.000 0.850 964 R HN 0.463 nan 8.270 nan 0.000 0.433 965 S N 0.750 116.433 115.700 -0.030 0.000 2.383 965 S HA -0.127 4.435 4.470 0.154 0.000 0.229 965 S C 1.883 176.474 174.600 -0.014 0.000 1.030 965 S CA 1.440 59.627 58.200 -0.021 0.000 1.002 965 S CB -0.208 62.988 63.200 -0.006 0.000 0.829 965 S HN 0.313 nan 8.310 nan 0.000 0.467 966 I N 1.219 121.799 120.570 0.017 0.000 2.179 966 I HA -0.187 4.076 4.170 0.154 0.000 0.242 966 I C 2.086 178.253 176.117 0.082 0.000 1.088 966 I CA 1.115 62.492 61.300 0.128 0.000 1.357 966 I CB -0.383 37.666 38.000 0.082 0.000 1.051 966 I HN 0.222 nan 8.210 nan 0.000 0.409 967 L N 0.080 121.213 121.223 -0.150 0.000 2.046 967 L HA -0.196 4.236 4.340 0.154 0.000 0.208 967 L C 2.788 179.505 176.870 -0.255 0.000 1.077 967 L CA 1.430 56.020 54.840 -0.416 0.000 0.747 967 L CB -0.535 40.898 42.059 -1.044 0.000 0.896 967 L HN 0.158 nan 8.230 nan 0.000 0.432 968 R N -0.355 120.068 120.500 -0.128 0.000 2.075 968 R HA -0.186 4.246 4.340 0.154 0.000 0.232 968 R C 2.251 178.524 176.300 -0.046 0.000 1.126 968 R CA 1.364 57.478 56.100 0.023 0.000 0.963 968 R CB -0.221 30.095 30.300 0.027 0.000 0.858 968 R HN 0.207 nan 8.270 nan 0.000 0.435 969 E N 0.196 120.301 120.200 -0.158 0.000 2.077 969 E HA -0.142 4.300 4.350 0.154 0.000 0.193 969 E C 0.714 176.977 176.600 -0.562 0.000 0.989 969 E CA 1.408 57.542 56.400 -0.443 0.000 0.800 969 E CB 0.040 29.303 29.700 -0.728 0.000 0.746 969 E HN 0.234 nan 8.360 nan 0.000 0.452 970 F N -0.128 119.827 119.950 0.009 0.000 2.653 970 F HA 0.484 4.983 4.527 -0.047 0.000 0.304 970 F C 0.525 176.373 175.800 0.081 0.000 1.092 970 F CA -0.078 57.938 58.000 0.028 0.000 1.279 970 F CB -0.115 38.883 39.000 -0.003 0.000 1.044 970 F HN -0.059 nan 8.300 nan 0.000 0.564 971 A N 1.259 124.200 122.820 0.202 0.000 2.565 971 A HA 0.280 4.692 4.320 0.154 0.000 0.237 971 A C -0.491 177.263 177.584 0.285 0.000 1.053 971 A CA 0.478 52.662 52.037 0.245 0.000 0.755 971 A CB -0.223 18.930 19.000 0.255 0.000 0.980 971 A HN 0.449 nan 8.150 nan 0.000 0.506 972 F N 0.000 120.015 119.950 0.109 0.000 0.000 972 F HA 0.000 4.645 4.527 0.197 0.000 0.000 972 F CA 0.000 58.046 58.000 0.076 0.000 0.000 972 F CB 0.000 39.043 39.000 0.072 0.000 0.000 972 F HN 0.000 nan 8.300 nan 0.000 0.000