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 2ooa_1_B DATA FIRST_RESID 932 DATA SEQUENCE VDAKIAKLXG EGYAFEEVKR ALEIAQNNVE VARSILREFA FP 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 932 V HA 0.000 nan 4.120 nan 0.000 0.244 932 V C 0.000 176.115 176.094 0.035 0.000 1.182 932 V CA 0.000 62.313 62.300 0.022 0.000 1.235 932 V CB 0.000 31.833 31.823 0.016 0.000 1.184 933 D N 2.283 122.708 120.400 0.043 0.000 2.149 933 D HA -0.040 4.609 4.640 0.015 0.000 0.201 933 D C 1.935 178.268 176.300 0.054 0.000 0.972 933 D CA 1.519 55.555 54.000 0.060 0.000 0.835 933 D CB 0.197 41.030 40.800 0.055 0.000 0.966 933 D HN 0.706 nan 8.370 nan 0.000 0.476 934 A N 1.361 124.205 122.820 0.039 0.000 1.902 934 A HA -0.218 4.111 4.320 0.015 0.000 0.217 934 A C 2.076 179.682 177.584 0.036 0.000 1.181 934 A CA 1.468 53.526 52.037 0.035 0.000 0.623 934 A CB -0.355 18.660 19.000 0.026 0.000 0.818 934 A HN 0.146 nan 8.150 nan 0.000 0.443 935 K N -0.486 119.933 120.400 0.031 0.000 2.057 935 K HA 0.008 4.337 4.320 0.015 0.000 0.206 935 K C 1.781 178.401 176.600 0.033 0.000 1.050 935 K CA 1.374 57.676 56.287 0.025 0.000 0.935 935 K CB -0.352 32.155 32.500 0.012 0.000 0.715 935 K HN 0.515 nan 8.250 nan 0.000 0.439 936 I N 1.253 121.849 120.570 0.043 0.000 2.163 936 I HA -0.318 3.861 4.170 0.015 0.000 0.243 936 I C 2.526 178.699 176.117 0.094 0.000 1.085 936 I CA 1.338 62.677 61.300 0.065 0.000 1.347 936 I CB -0.401 37.665 38.000 0.110 0.000 1.044 936 I HN 0.166 nan 8.210 nan 0.000 0.408 937 A N 0.461 123.333 122.820 0.087 0.000 1.933 937 A HA -0.258 4.071 4.320 0.015 0.000 0.218 937 A C 2.255 179.881 177.584 0.070 0.000 1.175 937 A CA 1.952 54.037 52.037 0.080 0.000 0.628 937 A CB -0.447 18.590 19.000 0.061 0.000 0.814 937 A HN 0.259 nan 8.150 nan 0.000 0.444 938 K N -0.074 120.361 120.400 0.060 0.000 2.009 938 K HA -0.011 4.318 4.320 0.015 0.000 0.210 938 K C 0.858 177.506 176.600 0.080 0.000 1.049 938 K CA 0.961 57.282 56.287 0.057 0.000 0.929 938 K CB -0.658 31.868 32.500 0.044 0.000 0.714 938 K HN 0.483 nan 8.250 nan 0.000 0.440 942 E N 0.375 120.612 120.200 0.060 0.000 2.489 942 E HA 0.357 4.716 4.350 0.015 0.000 0.193 942 E C 1.694 178.223 176.600 -0.118 0.000 1.057 942 E CA 0.438 56.851 56.400 0.022 0.000 0.866 942 E CB 0.321 30.090 29.700 0.115 0.000 0.916 942 E HN 0.721 nan 8.360 nan 0.000 0.500 943 G N 0.333 109.067 108.800 -0.110 0.000 2.192 943 G HA2 -0.224 3.745 3.960 0.015 0.000 0.193 943 G HA3 -0.224 3.745 3.960 0.015 0.000 0.193 943 G C -0.251 174.494 174.900 -0.257 0.000 0.999 943 G CA -0.560 44.414 45.100 -0.209 0.000 0.659 943 G HN 0.147 nan 8.290 nan 0.000 0.503 944 Y N 1.209 121.521 120.300 0.020 0.000 2.316 944 Y HA 0.671 5.229 4.550 0.013 0.000 0.324 944 Y C 0.956 176.881 175.900 0.041 0.000 1.267 944 Y CA 0.105 58.219 58.100 0.024 0.000 1.311 944 Y CB 1.118 39.589 38.460 0.019 0.000 1.267 944 Y HN 0.394 nan 8.280 nan 0.000 0.516 945 A N 1.853 124.811 122.820 0.230 0.000 2.279 945 A HA 0.294 4.622 4.320 0.015 0.000 0.303 945 A C 0.736 178.431 177.584 0.185 0.000 1.108 945 A CA -0.524 51.619 52.037 0.177 0.000 0.830 945 A CB -0.004 19.080 19.000 0.140 0.000 1.106 945 A HN 0.885 nan 8.150 nan 0.000 0.493 946 F N 0.489 120.476 119.950 0.061 0.000 2.069 946 F HA -0.181 4.348 4.527 0.004 0.000 0.298 946 F C 2.068 177.892 175.800 0.040 0.000 1.113 946 F CA 2.595 60.622 58.000 0.046 0.000 1.214 946 F CB 0.051 39.070 39.000 0.033 0.000 0.978 946 F HN 0.673 nan 8.300 nan 0.000 0.474 947 E N 0.726 120.914 120.200 -0.020 0.000 2.077 947 E HA -0.242 4.117 4.350 0.015 0.000 0.193 947 E C 2.158 178.659 176.600 -0.165 0.000 0.989 947 E CA 1.633 57.939 56.400 -0.157 0.000 0.800 947 E CB -0.684 29.042 29.700 0.044 0.000 0.746 947 E HN 0.786 nan 8.360 nan 0.000 0.452 948 E N 0.805 120.969 120.200 -0.060 0.000 2.106 948 E HA -0.103 4.256 4.350 0.015 0.000 0.192 948 E C 2.221 178.749 176.600 -0.119 0.000 0.984 948 E CA 1.118 57.487 56.400 -0.051 0.000 0.806 948 E CB -0.346 29.372 29.700 0.029 0.000 0.750 948 E HN -0.007 nan 8.360 nan 0.000 0.458 949 V N 2.017 121.851 119.914 -0.135 0.000 2.307 949 V HA -0.263 3.866 4.120 0.015 0.000 0.245 949 V C 2.649 178.617 176.094 -0.210 0.000 1.045 949 V CA 2.213 64.420 62.300 -0.155 0.000 1.024 949 V CB -0.638 31.139 31.823 -0.076 0.000 0.651 949 V HN 0.313 nan 8.190 nan 0.000 0.449 950 K N 0.196 120.379 120.400 -0.363 0.000 2.032 950 K HA -0.278 4.051 4.320 0.015 0.000 0.209 950 K C 2.340 178.812 176.600 -0.213 0.000 1.048 950 K CA 2.044 58.111 56.287 -0.366 0.000 0.927 950 K CB -0.121 31.975 32.500 -0.673 0.000 0.712 950 K HN 0.235 nan 8.250 nan 0.000 0.441 951 R N 0.482 120.869 120.500 -0.188 0.000 2.073 951 R HA 0.009 4.358 4.340 0.015 0.000 0.229 951 R C 1.994 178.235 176.300 -0.098 0.000 1.120 951 R CA 1.603 57.631 56.100 -0.120 0.000 0.967 951 R CB -0.618 29.625 30.300 -0.096 0.000 0.862 951 R HN 0.311 nan 8.270 nan 0.000 0.436 952 A N 0.449 123.206 122.820 -0.105 0.000 1.902 952 A HA -0.104 4.225 4.320 0.015 0.000 0.217 952 A C 2.203 179.742 177.584 -0.075 0.000 1.181 952 A CA 1.427 53.412 52.037 -0.086 0.000 0.623 952 A CB -0.618 18.315 19.000 -0.112 0.000 0.818 952 A HN 0.360 nan 8.150 nan 0.000 0.443 953 L N -0.809 120.362 121.223 -0.086 0.000 2.046 953 L HA -0.209 4.140 4.340 0.015 0.000 0.208 953 L C 2.620 179.458 176.870 -0.053 0.000 1.077 953 L CA 1.634 56.435 54.840 -0.065 0.000 0.747 953 L CB -0.513 41.507 42.059 -0.066 0.000 0.896 953 L HN 0.477 nan 8.230 nan 0.000 0.432 954 E N 0.226 120.388 120.200 -0.062 0.000 2.058 954 E HA -0.250 4.109 4.350 0.015 0.000 0.194 954 E C 2.242 178.817 176.600 -0.043 0.000 0.997 954 E CA 1.451 57.822 56.400 -0.049 0.000 0.801 954 E CB -0.150 29.517 29.700 -0.055 0.000 0.746 954 E HN 0.457 nan 8.360 nan 0.000 0.450 955 I N 0.925 121.466 120.570 -0.049 0.000 2.226 955 I HA -0.236 3.943 4.170 0.015 0.000 0.245 955 I C 2.257 178.355 176.117 -0.031 0.000 1.100 955 I CA 0.935 62.208 61.300 -0.044 0.000 1.374 955 I CB -0.188 37.779 38.000 -0.055 0.000 1.057 955 I HN 0.069 nan 8.210 nan 0.000 0.413 956 A N -0.334 122.468 122.820 -0.029 0.000 2.235 956 A HA -0.075 4.254 4.320 0.015 0.000 0.208 956 A C 1.093 178.667 177.584 -0.017 0.000 1.172 956 A CA 0.126 52.152 52.037 -0.019 0.000 0.786 956 A CB -0.503 18.484 19.000 -0.021 0.000 0.804 956 A HN 0.579 nan 8.150 nan 0.000 0.479 957 Q N -0.719 119.069 119.800 -0.020 0.000 2.451 957 Q HA -0.252 4.097 4.340 0.015 0.000 0.305 957 Q C -0.164 175.828 176.000 -0.014 0.000 1.345 957 Q CA 0.378 56.171 55.803 -0.016 0.000 0.854 957 Q CB -1.597 27.134 28.738 -0.012 0.000 1.162 957 Q HN 0.754 nan 8.270 nan 0.000 0.440 958 N N -1.541 117.148 118.700 -0.018 0.000 2.828 958 N HA -0.201 4.548 4.740 0.015 0.000 0.248 958 N C -0.363 175.140 175.510 -0.011 0.000 1.044 958 N CA 1.443 54.484 53.050 -0.015 0.000 0.851 958 N CB -1.319 37.163 38.487 -0.009 0.000 1.136 958 N HN 0.687 nan 8.380 nan 0.000 0.572 959 N N 0.470 119.163 118.700 -0.012 0.000 2.401 959 N HA 0.272 5.021 4.740 0.015 0.000 0.255 959 N C 1.202 176.705 175.510 -0.011 0.000 1.110 959 N CA -0.135 52.910 53.050 -0.008 0.000 0.949 959 N CB 0.936 39.420 38.487 -0.006 0.000 1.110 959 N HN 0.049 nan 8.380 nan 0.000 0.490 960 V N 3.748 123.657 119.914 -0.008 0.000 2.427 960 V HA -0.183 3.946 4.120 0.015 0.000 0.248 960 V C 1.658 177.746 176.094 -0.010 0.000 1.051 960 V CA 1.921 64.216 62.300 -0.009 0.000 1.048 960 V CB -0.387 31.436 31.823 0.001 0.000 0.666 960 V HN 0.775 nan 8.190 nan 0.000 0.456 961 E N -0.556 119.641 120.200 -0.004 0.000 2.077 961 E HA -0.173 4.186 4.350 0.015 0.000 0.193 961 E C 2.214 178.809 176.600 -0.008 0.000 0.989 961 E CA 1.623 58.022 56.400 -0.003 0.000 0.800 961 E CB -0.176 29.524 29.700 0.001 0.000 0.746 961 E HN 0.537 nan 8.360 nan 0.000 0.452 962 V N 1.320 121.230 119.914 -0.007 0.000 2.358 962 V HA -0.266 3.863 4.120 0.015 0.000 0.246 962 V C 2.312 178.398 176.094 -0.012 0.000 1.047 962 V CA 1.790 64.088 62.300 -0.003 0.000 1.035 962 V CB -0.699 31.125 31.823 0.001 0.000 0.658 962 V HN 0.321 nan 8.190 nan 0.000 0.452 963 A N 0.039 122.842 122.820 -0.028 0.000 1.908 963 A HA -0.284 4.045 4.320 0.015 0.000 0.218 963 A C 2.412 179.939 177.584 -0.095 0.000 1.181 963 A CA 2.197 54.201 52.037 -0.056 0.000 0.627 963 A CB -0.608 18.353 19.000 -0.065 0.000 0.818 963 A HN 0.489 nan 8.150 nan 0.000 0.445 964 R N -0.227 120.226 120.500 -0.078 0.000 2.091 964 R HA -0.122 4.227 4.340 0.015 0.000 0.238 964 R C 2.309 178.563 176.300 -0.075 0.000 1.136 964 R CA 1.885 57.930 56.100 -0.091 0.000 0.959 964 R CB -0.325 29.964 30.300 -0.017 0.000 0.856 964 R HN 0.494 nan 8.270 nan 0.000 0.437 965 S N 0.622 116.299 115.700 -0.039 0.000 2.382 965 S HA -0.100 4.379 4.470 0.015 0.000 0.228 965 S C 1.881 176.458 174.600 -0.040 0.000 1.027 965 S CA 1.246 59.425 58.200 -0.035 0.000 0.991 965 S CB -0.164 63.026 63.200 -0.017 0.000 0.823 965 S HN 0.301 nan 8.310 nan 0.000 0.469 966 I N 1.308 121.886 120.570 0.013 0.000 2.179 966 I HA -0.205 3.974 4.170 0.015 0.000 0.242 966 I C 2.062 178.226 176.117 0.080 0.000 1.088 966 I CA 1.146 62.532 61.300 0.142 0.000 1.357 966 I CB -0.385 37.693 38.000 0.130 0.000 1.051 966 I HN 0.234 nan 8.210 nan 0.000 0.409 967 L N 0.188 121.350 121.223 -0.102 0.000 2.046 967 L HA -0.228 4.121 4.340 0.015 0.000 0.208 967 L C 2.757 179.584 176.870 -0.071 0.000 1.077 967 L CA 1.414 56.112 54.840 -0.236 0.000 0.747 967 L CB -0.591 40.949 42.059 -0.865 0.000 0.896 967 L HN 0.205 nan 8.230 nan 0.000 0.432 968 R N 0.270 120.743 120.500 -0.045 0.000 2.091 968 R HA -0.245 4.104 4.340 0.015 0.000 0.238 968 R C 2.236 178.491 176.300 -0.075 0.000 1.136 968 R CA 1.886 58.000 56.100 0.023 0.000 0.959 968 R CB -0.075 30.229 30.300 0.006 0.000 0.856 968 R HN 0.234 nan 8.270 nan 0.000 0.437 969 E N -0.706 119.351 120.200 -0.239 0.000 2.076 969 E HA -0.085 4.274 4.350 0.015 0.000 0.190 969 E C 1.006 177.282 176.600 -0.539 0.000 0.979 969 E CA 1.491 57.559 56.400 -0.554 0.000 0.807 969 E CB 0.046 29.095 29.700 -1.086 0.000 0.761 969 E HN 0.488 nan 8.360 nan 0.000 0.454 970 F N -0.478 119.492 119.950 0.033 0.000 2.746 970 F HA 0.498 5.033 4.527 0.013 0.000 0.313 970 F C 0.832 176.684 175.800 0.086 0.000 1.095 970 F CA -0.210 57.817 58.000 0.045 0.000 1.224 970 F CB 0.213 39.219 39.000 0.011 0.000 1.060 970 F HN -0.045 nan 8.300 nan 0.000 0.584 971 A N 1.329 124.292 122.820 0.237 0.000 2.520 971 A HA 0.249 4.578 4.320 0.015 0.000 0.235 971 A C -0.931 176.827 177.584 0.288 0.000 1.065 971 A CA 0.424 52.600 52.037 0.231 0.000 0.764 971 A CB -0.197 18.944 19.000 0.235 0.000 1.002 971 A HN 0.352 nan 8.150 nan 0.000 0.502 972 F N 3.678 123.690 119.950 0.103 0.000 2.557 972 F HA 0.590 5.126 4.527 0.014 0.000 0.316 972 F C -1.696 174.144 175.800 0.067 0.000 1.141 972 F CA -1.683 56.364 58.000 0.079 0.000 0.922 972 F CB 1.339 40.380 39.000 0.069 0.000 1.194 972 F HN 0.653 nan 8.300 nan 0.000 0.443 973 P HA 0.000 nan 4.420 nan 0.000 0.216 973 P CA 0.000 62.729 63.100 -0.619 0.000 0.800 973 P CB 0.000 31.367 31.700 -0.555 0.000 0.726