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 3m50_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 0.000 176.407 176.300 0.179 0.000 0.893 926 R CA 0.000 56.209 56.100 0.181 0.000 0.921 926 R CB 0.000 30.346 30.300 0.077 0.000 0.687 927 R N 1.755 122.305 120.500 0.082 0.000 2.115 927 R HA -0.071 4.269 4.340 0.000 0.000 0.230 927 R C 1.380 177.761 176.300 0.136 0.000 1.111 927 R CA 1.562 57.708 56.100 0.076 0.000 0.976 927 R CB -0.025 30.277 30.300 0.003 0.000 0.870 927 R HN 0.209 nan 8.270 nan 0.000 0.445 928 E N 1.173 121.435 120.200 0.103 0.000 2.385 928 E HA -0.035 4.315 4.350 0.000 0.000 0.194 928 E C 1.814 178.457 176.600 0.072 0.000 1.013 928 E CA 0.620 57.076 56.400 0.092 0.000 0.866 928 E CB -0.424 29.304 29.700 0.047 0.000 0.832 928 E HN 0.317 nan 8.360 nan 0.000 0.500 929 L N -0.109 121.134 121.223 0.033 0.000 2.168 929 L HA 0.083 4.423 4.340 0.000 0.000 0.203 929 L C 2.106 178.815 176.870 -0.268 0.000 1.078 929 L CA 0.806 55.572 54.840 -0.124 0.000 0.780 929 L CB -0.231 41.724 42.059 -0.174 0.000 0.939 929 L HN 0.191 nan 8.230 nan 0.000 0.451 930 H N -1.038 118.066 119.070 0.058 0.000 2.586 930 H HA 0.162 4.718 4.556 0.000 0.000 0.273 930 H C 0.364 175.729 175.328 0.063 0.000 0.997 930 H CA 0.504 56.579 56.048 0.046 0.000 1.177 930 H CB 0.675 30.452 29.762 0.024 0.000 1.471 930 H HN 0.256 nan 8.280 nan 0.000 0.538 931 T N -2.028 112.622 114.554 0.161 0.000 2.900 931 T HA 0.227 4.577 4.350 0.000 0.000 0.295 931 T C 0.994 175.780 174.700 0.142 0.000 1.044 931 T CA -0.802 61.403 62.100 0.175 0.000 0.995 931 T CB 2.306 71.349 68.868 0.293 0.000 1.072 931 T HN -0.039 nan 8.240 nan 0.000 0.473 932 L N 2.521 123.799 121.223 0.092 0.000 1.989 932 L HA 0.056 4.396 4.340 0.000 0.000 0.211 932 L C 2.632 179.555 176.870 0.088 0.000 1.071 932 L CA 2.197 57.069 54.840 0.053 0.000 0.749 932 L CB -0.760 41.304 42.059 0.008 0.000 0.890 932 L HN 0.941 nan 8.230 nan 0.000 0.431 933 K N -0.938 119.492 120.400 0.050 0.000 2.032 933 K HA -0.173 4.147 4.320 0.000 0.000 0.209 933 K C 2.005 178.643 176.600 0.064 0.000 1.048 933 K CA 1.657 57.922 56.287 -0.036 0.000 0.927 933 K CB -0.803 31.499 32.500 -0.330 0.000 0.712 933 K HN 0.508 nan 8.250 nan 0.000 0.441 934 G N 0.038 108.958 108.800 0.200 0.000 2.491 934 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 934 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 934 G C 1.358 176.338 174.900 0.133 0.000 1.180 934 G CA 1.634 46.852 45.100 0.196 0.000 0.774 934 G HN 0.639 nan 8.290 nan 0.000 0.562 935 H N -0.112 118.986 119.070 0.047 0.000 2.319 935 H HA -0.060 4.496 4.556 0.000 0.000 0.297 935 H C 2.493 177.826 175.328 0.010 0.000 1.097 935 H CA 1.827 57.885 56.048 0.018 0.000 1.285 935 H CB -0.075 29.690 29.762 0.005 0.000 1.368 935 H HN 0.139 nan 8.280 nan 0.000 0.495 936 V N 0.822 120.858 119.914 0.204 0.000 2.759 936 V HA -0.147 3.973 4.120 0.000 0.000 0.256 936 V C 1.927 178.036 176.094 0.026 0.000 1.080 936 V CA 1.899 64.280 62.300 0.134 0.000 1.101 936 V CB -0.300 31.579 31.823 0.093 0.000 0.698 936 V HN 0.531 nan 8.190 nan 0.000 0.477 937 E N 0.433 120.640 120.200 0.013 0.000 2.060 937 E HA -0.042 4.308 4.350 0.000 0.000 0.189 937 E C 2.426 179.008 176.600 -0.030 0.000 0.974 937 E CA 0.992 57.390 56.400 -0.004 0.000 0.808 937 E CB -0.303 29.405 29.700 0.013 0.000 0.768 937 E HN 0.545 nan 8.360 nan 0.000 0.453 938 A N 1.512 124.299 122.820 -0.054 0.000 1.870 938 A HA -0.243 4.077 4.320 0.000 0.000 0.219 938 A C 2.554 180.074 177.584 -0.106 0.000 1.224 938 A CA 1.987 53.971 52.037 -0.089 0.000 0.650 938 A CB -1.174 17.740 19.000 -0.143 0.000 0.836 938 A HN 0.138 nan 8.150 nan 0.000 0.454 939 V N -0.404 119.410 119.914 -0.166 0.000 2.453 939 V HA -0.241 3.879 4.120 0.000 0.000 0.252 939 V C 2.573 178.633 176.094 -0.056 0.000 1.068 939 V CA 2.155 64.377 62.300 -0.129 0.000 1.070 939 V CB -0.673 31.073 31.823 -0.128 0.000 0.664 939 V HN 0.636 nan 8.190 nan 0.000 0.461 940 V N -0.964 118.928 119.914 -0.038 0.000 2.992 940 V HA -0.035 4.085 4.120 0.000 0.000 0.250 940 V C 2.295 178.378 176.094 -0.019 0.000 1.090 940 V CA 1.909 64.197 62.300 -0.020 0.000 1.101 940 V CB -0.200 31.617 31.823 -0.009 0.000 0.743 940 V HN 0.518 nan 8.190 nan 0.000 0.468 941 K N -0.126 120.261 120.400 -0.023 0.000 2.032 941 K HA -0.177 4.143 4.320 0.000 0.000 0.209 941 K C 2.091 178.678 176.600 -0.021 0.000 1.048 941 K CA 2.408 58.684 56.287 -0.018 0.000 0.927 941 K CB -0.369 32.120 32.500 -0.018 0.000 0.712 941 K HN 0.536 nan 8.250 nan 0.000 0.441 942 L N 1.255 122.460 121.223 -0.030 0.000 1.970 942 L HA -0.214 4.126 4.340 0.000 0.000 0.212 942 L C 2.092 178.950 176.870 -0.021 0.000 1.071 942 L CA 1.549 56.372 54.840 -0.028 0.000 0.751 942 L CB -0.307 41.728 42.059 -0.040 0.000 0.889 942 L HN 0.081 nan 8.230 nan 0.000 0.432 943 K N 0.471 120.858 120.400 -0.020 0.000 2.589 943 K HA -0.098 4.222 4.320 0.000 0.000 0.195 943 K C 1.275 177.869 176.600 -0.010 0.000 1.042 943 K CA 0.925 57.205 56.287 -0.013 0.000 0.940 943 K CB -0.962 31.532 32.500 -0.010 0.000 0.776 943 K HN 0.572 nan 8.250 nan 0.000 0.487 944 G N 1.362 110.156 108.800 -0.010 0.000 2.179 944 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 944 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 944 G C -0.077 174.819 174.900 -0.006 0.000 1.010 944 G CA -0.053 45.043 45.100 -0.008 0.000 0.736 944 G HN 0.233 nan 8.290 nan 0.000 0.513 945 L N 1.860 123.079 121.223 -0.007 0.000 2.562 945 L HA 0.273 4.613 4.340 0.000 0.000 0.271 945 L C 1.546 178.413 176.870 -0.005 0.000 1.167 945 L CA 0.429 55.266 54.840 -0.005 0.000 0.917 945 L CB 0.681 42.737 42.059 -0.005 0.000 1.187 945 L HN 0.365 nan 8.230 nan 0.000 0.482 946 D N 3.157 123.555 120.400 -0.004 0.000 2.348 946 D HA -0.104 4.536 4.640 0.000 0.000 0.216 946 D C 0.788 177.086 176.300 -0.003 0.000 0.970 946 D CA 0.154 54.153 54.000 -0.003 0.000 0.889 946 D CB -0.688 40.111 40.800 -0.003 0.000 0.912 946 D HN 0.465 nan 8.370 nan 0.000 0.524 947 I N -0.656 119.912 120.570 -0.003 0.000 2.752 947 I HA 0.100 4.270 4.170 0.000 0.000 0.287 947 I C 0.291 176.406 176.117 -0.004 0.000 1.188 947 I CA -0.999 60.299 61.300 -0.004 0.000 1.427 947 I CB 0.128 38.126 38.000 -0.003 0.000 1.365 947 I HN -0.184 nan 8.210 nan 0.000 0.585 948 E N 3.296 123.493 120.200 -0.005 0.000 2.404 948 E HA 0.130 4.480 4.350 0.000 0.000 0.261 948 E C -0.193 176.402 176.600 -0.007 0.000 1.074 948 E CA -0.350 56.047 56.400 -0.005 0.000 0.917 948 E CB 0.301 29.998 29.700 -0.005 0.000 0.965 948 E HN 0.702 nan 8.360 nan 0.000 0.433 949 T N 2.457 117.006 114.554 -0.008 0.000 2.866 949 T HA 0.028 4.378 4.350 0.000 0.000 0.293 949 T C 0.398 175.088 174.700 -0.015 0.000 1.005 949 T CA 0.170 62.263 62.100 -0.012 0.000 1.162 949 T CB -0.104 68.756 68.868 -0.013 0.000 0.968 949 T HN 0.328 nan 8.240 nan 0.000 0.530 950 I N 2.670 123.229 120.570 -0.018 0.000 2.764 950 I HA 0.344 4.514 4.170 0.000 0.000 0.294 950 I C 0.238 176.336 176.117 -0.032 0.000 1.045 950 I CA -0.730 60.557 61.300 -0.021 0.000 1.340 950 I CB 1.101 39.091 38.000 -0.017 0.000 1.436 950 I HN 0.688 nan 8.210 nan 0.000 0.567 951 Q N 6.294 126.074 119.800 -0.033 0.000 2.347 951 Q HA 0.545 4.885 4.340 0.000 0.000 0.262 951 Q C -1.681 174.285 176.000 -0.057 0.000 0.980 951 Q CA -0.523 55.254 55.803 -0.043 0.000 0.867 951 Q CB 1.295 30.015 28.738 -0.031 0.000 1.242 951 Q HN 0.728 nan 8.270 nan 0.000 0.453 952 Q N 1.642 121.389 119.800 -0.089 0.000 2.534 952 Q HA 0.725 5.065 4.340 0.000 0.000 0.290 952 Q C -1.118 174.775 176.000 -0.180 0.000 0.991 952 Q CA -1.094 54.640 55.803 -0.115 0.000 0.783 952 Q CB 1.808 30.474 28.738 -0.120 0.000 1.470 952 Q HN 0.643 nan 8.270 nan 0.000 0.406 953 S N -0.610 114.981 115.700 -0.181 0.000 2.823 953 S HA 0.615 5.085 4.470 0.000 0.000 0.316 953 S C -1.339 173.094 174.600 -0.279 0.000 1.116 953 S CA -0.719 57.350 58.200 -0.219 0.000 0.911 953 S CB 0.439 63.606 63.200 -0.055 0.000 1.276 953 S HN 0.471 nan 8.310 nan 0.000 0.565 954 Y N 2.147 122.457 120.300 0.016 0.000 2.326 954 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 954 Y C -0.007 175.904 175.900 0.018 0.000 1.023 954 Y CA -0.629 57.483 58.100 0.020 0.000 1.143 954 Y CB 0.788 39.261 38.460 0.021 0.000 1.183 954 Y HN 0.653 nan 8.280 nan 0.000 0.485 955 D N 1.280 121.785 120.400 0.174 0.000 2.531 955 D HA 0.395 5.035 4.640 0.000 0.000 0.244 955 D C -1.104 175.260 176.300 0.108 0.000 1.090 955 D CA -0.579 53.487 54.000 0.110 0.000 0.989 955 D CB 1.616 42.453 40.800 0.060 0.000 1.433 955 D HN 0.203 nan 8.370 nan 0.000 0.492 956 I N 0.000 120.615 120.570 0.076 0.000 2.984 956 I HA 0.000 4.170 4.170 0.000 0.000 0.288 956 I CA 0.000 61.343 61.300 0.071 0.000 1.566 956 I CB 0.000 38.029 38.000 0.048 0.000 1.214 956 I HN 0.000 nan 8.210 nan 0.000 0.494