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 3m51_1_P DATA FIRST_RESID 926 DATA SEQUENCE RRELHTLKGH VEAVVKLKGL DIETIQQSYD I 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 926 R HA 0.000 nan 4.340 nan 0.000 0.208 926 R C 0.000 176.382 176.300 0.137 0.000 0.893 926 R CA 0.000 56.146 56.100 0.077 0.000 0.921 926 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 927 R N 1.723 122.283 120.500 0.100 0.000 2.093 927 R HA -0.023 4.318 4.340 0.001 0.000 0.224 927 R C 1.374 177.797 176.300 0.206 0.000 1.101 927 R CA 1.420 57.608 56.100 0.146 0.000 0.979 927 R CB 0.019 30.380 30.300 0.101 0.000 0.877 927 R HN 0.206 nan 8.270 nan 0.000 0.441 928 E N 1.034 121.329 120.200 0.160 0.000 2.489 928 E HA -0.051 4.299 4.350 0.001 0.000 0.193 928 E C 1.593 178.279 176.600 0.144 0.000 1.057 928 E CA 0.526 57.009 56.400 0.138 0.000 0.866 928 E CB -0.005 29.742 29.700 0.079 0.000 0.916 928 E HN 0.355 nan 8.360 nan 0.000 0.500 929 L N -0.244 121.093 121.223 0.190 0.000 2.357 929 L HA 0.128 4.468 4.340 0.001 0.000 0.211 929 L C 1.379 178.263 176.870 0.024 0.000 1.075 929 L CA 0.539 55.477 54.840 0.163 0.000 0.830 929 L CB 0.089 42.340 42.059 0.320 0.000 0.996 929 L HN 0.187 nan 8.230 nan 0.000 0.467 930 H N -1.056 118.058 119.070 0.074 0.000 2.575 930 H HA 0.229 4.786 4.556 0.000 0.000 0.256 930 H C -0.345 175.031 175.328 0.079 0.000 1.162 930 H CA 0.146 56.231 56.048 0.062 0.000 0.969 930 H CB 0.752 30.541 29.762 0.045 0.000 1.796 930 H HN 0.147 nan 8.280 nan 0.000 0.607 931 T N -1.901 112.764 114.554 0.186 0.000 3.041 931 T HA 0.116 4.466 4.350 0.001 0.000 0.321 931 T C 0.587 175.348 174.700 0.103 0.000 1.184 931 T CA -0.823 61.373 62.100 0.160 0.000 1.050 931 T CB 1.945 70.977 68.868 0.273 0.000 1.159 931 T HN 0.017 nan 8.240 nan 0.000 0.469 932 L N 2.405 123.651 121.223 0.038 0.000 2.079 932 L HA 0.088 4.429 4.340 0.001 0.000 0.210 932 L C 2.449 179.325 176.870 0.011 0.000 1.081 932 L CA 2.024 56.863 54.840 -0.001 0.000 0.752 932 L CB -0.684 41.353 42.059 -0.036 0.000 0.896 932 L HN 0.904 nan 8.230 nan 0.000 0.433 933 K N -0.938 119.426 120.400 -0.059 0.000 2.002 933 K HA -0.124 4.196 4.320 0.001 0.000 0.209 933 K C 2.020 178.590 176.600 -0.050 0.000 1.048 933 K CA 1.389 57.579 56.287 -0.163 0.000 0.930 933 K CB -0.671 31.503 32.500 -0.543 0.000 0.714 933 K HN 0.474 nan 8.250 nan 0.000 0.438 934 G N -0.031 108.804 108.800 0.058 0.000 2.446 934 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 934 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 934 G C 1.358 176.321 174.900 0.105 0.000 1.168 934 G CA 1.564 46.743 45.100 0.131 0.000 0.771 934 G HN 0.592 nan 8.290 nan 0.000 0.551 935 H N 0.099 119.185 119.070 0.026 0.000 2.290 935 H HA -0.093 4.463 4.556 0.001 0.000 0.298 935 H C 2.642 177.969 175.328 -0.001 0.000 1.087 935 H CA 2.110 58.164 56.048 0.011 0.000 1.291 935 H CB -0.170 29.593 29.762 0.003 0.000 1.369 935 H HN 0.106 nan 8.280 nan 0.000 0.492 936 V N 1.124 121.173 119.914 0.226 0.000 2.324 936 V HA -0.289 3.832 4.120 0.001 0.000 0.250 936 V C 2.192 178.301 176.094 0.025 0.000 1.060 936 V CA 2.385 64.765 62.300 0.134 0.000 1.042 936 V CB -0.576 31.287 31.823 0.067 0.000 0.650 936 V HN 0.558 nan 8.190 nan 0.000 0.450 937 E N 0.057 120.262 120.200 0.008 0.000 2.150 937 E HA -0.143 4.208 4.350 0.001 0.000 0.193 937 E C 2.327 178.912 176.600 -0.025 0.000 0.985 937 E CA 1.123 57.520 56.400 -0.007 0.000 0.814 937 E CB -0.281 29.422 29.700 0.005 0.000 0.752 937 E HN 0.637 nan 8.360 nan 0.000 0.466 938 A N 1.144 123.931 122.820 -0.054 0.000 1.835 938 A HA -0.166 4.154 4.320 0.001 0.000 0.215 938 A C 2.540 180.063 177.584 -0.102 0.000 1.199 938 A CA 1.423 53.407 52.037 -0.088 0.000 0.615 938 A CB -0.960 17.954 19.000 -0.144 0.000 0.838 938 A HN 0.102 nan 8.150 nan 0.000 0.444 939 V N -0.281 119.538 119.914 -0.159 0.000 2.231 939 V HA -0.290 3.830 4.120 0.001 0.000 0.250 939 V C 2.573 178.637 176.094 -0.049 0.000 1.058 939 V CA 2.247 64.480 62.300 -0.113 0.000 1.022 939 V CB -1.134 30.631 31.823 -0.097 0.000 0.640 939 V HN 0.479 nan 8.190 nan 0.000 0.445 940 V N -0.050 119.847 119.914 -0.029 0.000 2.380 940 V HA -0.351 3.769 4.120 0.001 0.000 0.251 940 V C 2.470 178.554 176.094 -0.016 0.000 1.063 940 V CA 2.887 65.179 62.300 -0.014 0.000 1.055 940 V CB -0.500 31.319 31.823 -0.007 0.000 0.657 940 V HN 0.671 nan 8.190 nan 0.000 0.455 941 K N -0.624 119.763 120.400 -0.021 0.000 2.001 941 K HA -0.113 4.207 4.320 0.001 0.000 0.208 941 K C 2.201 178.791 176.600 -0.017 0.000 1.048 941 K CA 2.032 58.310 56.287 -0.016 0.000 0.932 941 K CB -0.334 32.157 32.500 -0.016 0.000 0.715 941 K HN 0.545 nan 8.250 nan 0.000 0.437 942 L N 1.158 122.366 121.223 -0.026 0.000 2.012 942 L HA -0.185 4.155 4.340 0.001 0.000 0.210 942 L C 2.119 178.978 176.870 -0.017 0.000 1.073 942 L CA 1.141 55.967 54.840 -0.023 0.000 0.748 942 L CB -0.320 41.719 42.059 -0.033 0.000 0.891 942 L HN 0.083 nan 8.230 nan 0.000 0.431 943 K N 0.636 121.025 120.400 -0.018 0.000 2.616 943 K HA -0.009 4.311 4.320 0.001 0.000 0.192 943 K C 1.420 178.015 176.600 -0.008 0.000 1.031 943 K CA 0.786 57.067 56.287 -0.011 0.000 1.004 943 K CB -0.960 31.534 32.500 -0.009 0.000 0.810 943 K HN 0.450 nan 8.250 nan 0.000 0.497 944 G N 1.477 110.272 108.800 -0.008 0.000 2.219 944 G HA2 -0.299 3.661 3.960 0.001 0.000 0.271 944 G HA3 -0.299 3.661 3.960 0.001 0.000 0.271 944 G C 0.174 175.071 174.900 -0.005 0.000 0.991 944 G CA 0.435 45.532 45.100 -0.006 0.000 0.685 944 G HN 0.361 nan 8.290 nan 0.000 0.531 945 L N 2.004 123.224 121.223 -0.005 0.000 2.745 945 L HA 0.227 4.567 4.340 0.001 0.000 0.273 945 L C 1.472 178.340 176.870 -0.003 0.000 1.156 945 L CA 0.654 55.492 54.840 -0.003 0.000 0.982 945 L CB 0.237 42.295 42.059 -0.003 0.000 1.295 945 L HN 0.358 nan 8.230 nan 0.000 0.483 946 D N 4.106 124.505 120.400 -0.002 0.000 2.328 946 D HA -0.055 4.585 4.640 0.001 0.000 0.226 946 D C 0.746 177.045 176.300 -0.002 0.000 1.066 946 D CA -0.307 53.692 54.000 -0.002 0.000 0.861 946 D CB -0.413 40.386 40.800 -0.001 0.000 0.912 946 D HN 0.501 nan 8.370 nan 0.000 0.521 947 I N -0.852 119.717 120.570 -0.002 0.000 3.045 947 I HA 0.121 4.292 4.170 0.001 0.000 0.288 947 I C 0.079 176.195 176.117 -0.002 0.000 1.238 947 I CA -0.680 60.619 61.300 -0.002 0.000 1.396 947 I CB 0.122 38.121 38.000 -0.002 0.000 1.355 947 I HN -0.158 nan 8.210 nan 0.000 0.601 948 E N 2.472 122.670 120.200 -0.002 0.000 2.266 948 E HA 0.265 4.616 4.350 0.001 0.000 0.277 948 E C -0.460 176.138 176.600 -0.004 0.000 1.018 948 E CA -0.726 55.673 56.400 -0.002 0.000 0.840 948 E CB 0.806 30.505 29.700 -0.002 0.000 1.082 948 E HN 0.749 nan 8.360 nan 0.000 0.395 949 T N 2.445 116.996 114.554 -0.004 0.000 2.343 949 T HA -0.192 4.159 4.350 0.001 0.000 0.183 949 T C 0.259 174.954 174.700 -0.009 0.000 1.034 949 T CA 0.719 62.815 62.100 -0.007 0.000 1.198 949 T CB -0.275 68.590 68.868 -0.005 0.000 0.977 949 T HN 0.376 nan 8.240 nan 0.000 0.433 950 I N 4.441 125.003 120.570 -0.013 0.000 2.291 950 I HA 0.218 4.389 4.170 0.001 0.000 0.290 950 I C 0.848 176.950 176.117 -0.025 0.000 1.050 950 I CA -1.121 60.170 61.300 -0.016 0.000 1.245 950 I CB 0.615 38.606 38.000 -0.015 0.000 1.405 950 I HN 0.742 nan 8.210 nan 0.000 0.478 951 Q N 7.577 127.364 119.800 -0.023 0.000 2.369 951 Q HA 0.162 4.503 4.340 0.001 0.000 0.295 951 Q C -1.126 174.847 176.000 -0.046 0.000 1.075 951 Q CA 0.140 55.925 55.803 -0.029 0.000 0.941 951 Q CB 0.556 29.283 28.738 -0.019 0.000 1.260 951 Q HN 0.737 nan 8.270 nan 0.000 0.417 952 Q N 0.339 120.098 119.800 -0.068 0.000 2.617 952 Q HA 0.494 4.834 4.340 0.001 0.000 0.270 952 Q C -1.492 174.419 176.000 -0.149 0.000 0.967 952 Q CA -0.804 54.940 55.803 -0.099 0.000 0.887 952 Q CB 0.990 29.659 28.738 -0.115 0.000 1.516 952 Q HN 0.648 nan 8.270 nan 0.000 0.395 953 S N 0.080 115.704 115.700 -0.127 0.000 2.690 953 S HA 0.568 5.038 4.470 0.001 0.000 0.285 953 S C -1.130 173.338 174.600 -0.220 0.000 1.135 953 S CA -0.541 57.594 58.200 -0.108 0.000 1.020 953 S CB 0.326 63.527 63.200 0.001 0.000 1.159 953 S HN 0.472 nan 8.310 nan 0.000 0.534 954 Y N 1.938 122.247 120.300 0.015 0.000 2.369 954 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 954 Y C -0.505 175.405 175.900 0.017 0.000 0.961 954 Y CA -1.023 57.088 58.100 0.019 0.000 1.186 954 Y CB 0.499 38.970 38.460 0.019 0.000 1.139 954 Y HN 0.512 nan 8.280 nan 0.000 0.494 955 D N 2.256 122.729 120.400 0.123 0.000 2.502 955 D HA 0.321 4.962 4.640 0.001 0.000 0.249 955 D C -0.187 176.165 176.300 0.087 0.000 1.092 955 D CA -0.576 53.475 54.000 0.084 0.000 0.839 955 D CB 1.290 42.113 40.800 0.038 0.000 1.264 955 D HN 0.099 nan 8.370 nan 0.000 0.511 956 I N 0.000 120.617 120.570 0.079 0.000 2.984 956 I HA 0.000 4.170 4.170 0.001 0.000 0.288 956 I CA 0.000 61.345 61.300 0.074 0.000 1.566 956 I CB 0.000 38.036 38.000 0.060 0.000 1.214 956 I HN 0.000 nan 8.210 nan 0.000 0.494