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_A 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 0.000 176.124 176.094 0.050 0.000 1.182 932 V CA 0.000 62.320 62.300 0.034 0.000 1.235 932 V CB 0.000 31.841 31.823 0.029 0.000 1.184 933 D N 1.568 121.999 120.400 0.050 0.000 2.144 933 D HA -0.041 4.606 4.640 0.011 0.000 0.199 933 D C 1.991 178.322 176.300 0.051 0.000 0.984 933 D CA 1.859 55.894 54.000 0.059 0.000 0.834 933 D CB -0.114 40.715 40.800 0.048 0.000 0.955 933 D HN 0.654 nan 8.370 nan 0.000 0.465 934 A N 0.943 123.786 122.820 0.039 0.000 1.930 934 A HA -0.171 4.155 4.320 0.011 0.000 0.217 934 A C 2.059 179.668 177.584 0.041 0.000 1.175 934 A CA 1.227 53.285 52.037 0.034 0.000 0.627 934 A CB -0.247 18.768 19.000 0.026 0.000 0.815 934 A HN 0.147 nan 8.150 nan 0.000 0.443 935 K N -0.422 120.004 120.400 0.043 0.000 2.057 935 K HA 0.033 4.359 4.320 0.011 0.000 0.206 935 K C 1.749 178.388 176.600 0.065 0.000 1.050 935 K CA 1.327 57.642 56.287 0.046 0.000 0.935 935 K CB -0.312 32.209 32.500 0.035 0.000 0.715 935 K HN 0.487 nan 8.250 nan 0.000 0.439 936 I N 1.208 121.827 120.570 0.083 0.000 2.226 936 I HA -0.282 3.895 4.170 0.011 0.000 0.245 936 I C 2.505 178.691 176.117 0.116 0.000 1.100 936 I CA 1.153 62.529 61.300 0.127 0.000 1.374 936 I CB -0.315 37.799 38.000 0.190 0.000 1.057 936 I HN 0.155 nan 8.210 nan 0.000 0.413 937 A N 0.510 123.379 122.820 0.081 0.000 1.930 937 A HA -0.250 4.077 4.320 0.011 0.000 0.217 937 A C 2.256 179.876 177.584 0.059 0.000 1.175 937 A CA 1.903 53.973 52.037 0.056 0.000 0.627 937 A CB -0.426 18.593 19.000 0.033 0.000 0.815 937 A HN 0.276 nan 8.150 nan 0.000 0.443 938 K N -0.163 120.274 120.400 0.062 0.000 2.002 938 K HA -0.014 4.312 4.320 0.011 0.000 0.209 938 K C 0.829 177.487 176.600 0.096 0.000 1.048 938 K CA 0.859 57.184 56.287 0.064 0.000 0.930 938 K CB -0.569 31.965 32.500 0.055 0.000 0.714 938 K HN 0.475 nan 8.250 nan 0.000 0.438 942 E N 0.272 120.488 120.200 0.027 0.000 2.479 942 E HA 0.371 4.728 4.350 0.011 0.000 0.193 942 E C 1.675 178.133 176.600 -0.236 0.000 1.049 942 E CA 0.400 56.781 56.400 -0.032 0.000 0.870 942 E CB 0.449 30.209 29.700 0.101 0.000 0.944 942 E HN 0.710 nan 8.360 nan 0.000 0.492 943 G N 0.441 109.126 108.800 -0.192 0.000 2.184 943 G HA2 -0.231 3.735 3.960 0.011 0.000 0.206 943 G HA3 -0.231 3.735 3.960 0.011 0.000 0.206 943 G C -0.243 174.489 174.900 -0.280 0.000 0.995 943 G CA -0.495 44.447 45.100 -0.263 0.000 0.651 943 G HN 0.155 nan 8.290 nan 0.000 0.511 944 Y N 1.144 121.464 120.300 0.032 0.000 2.316 944 Y HA 0.669 5.224 4.550 0.007 0.000 0.324 944 Y C 0.973 176.911 175.900 0.064 0.000 1.267 944 Y CA -0.039 58.088 58.100 0.044 0.000 1.311 944 Y CB 0.948 39.438 38.460 0.049 0.000 1.267 944 Y HN 0.394 nan 8.280 nan 0.000 0.516 945 A N 1.671 124.637 122.820 0.244 0.000 2.286 945 A HA 0.273 4.599 4.320 0.011 0.000 0.286 945 A C 0.739 178.472 177.584 0.248 0.000 1.097 945 A CA -0.460 51.693 52.037 0.194 0.000 0.821 945 A CB 0.008 19.095 19.000 0.146 0.000 1.076 945 A HN 0.814 nan 8.150 nan 0.000 0.490 946 F N 0.421 120.406 119.950 0.058 0.000 2.069 946 F HA -0.146 4.384 4.527 0.006 0.000 0.298 946 F C 2.072 177.897 175.800 0.041 0.000 1.113 946 F CA 2.523 60.550 58.000 0.046 0.000 1.214 946 F CB -0.151 38.868 39.000 0.032 0.000 0.978 946 F HN 0.679 nan 8.300 nan 0.000 0.474 947 E N 0.450 120.654 120.200 0.007 0.000 2.072 947 E HA -0.202 4.155 4.350 0.011 0.000 0.190 947 E C 2.148 178.704 176.600 -0.074 0.000 0.982 947 E CA 1.360 57.673 56.400 -0.144 0.000 0.803 947 E CB -0.601 29.060 29.700 -0.066 0.000 0.755 947 E HN 0.741 nan 8.360 nan 0.000 0.453 948 E N 0.903 121.112 120.200 0.014 0.000 2.110 948 E HA -0.118 4.239 4.350 0.011 0.000 0.193 948 E C 2.195 178.793 176.600 -0.003 0.000 0.988 948 E CA 1.235 57.649 56.400 0.023 0.000 0.804 948 E CB -0.395 29.349 29.700 0.074 0.000 0.745 948 E HN -0.023 nan 8.360 nan 0.000 0.458 949 V N 1.750 121.681 119.914 0.028 0.000 2.295 949 V HA -0.254 3.872 4.120 0.011 0.000 0.246 949 V C 2.445 178.522 176.094 -0.028 0.000 1.049 949 V CA 2.260 64.572 62.300 0.020 0.000 1.024 949 V CB -0.512 31.382 31.823 0.119 0.000 0.648 949 V HN 0.250 nan 8.190 nan 0.000 0.447 950 K N -0.340 120.005 120.400 -0.092 0.000 2.057 950 K HA -0.225 4.101 4.320 0.011 0.000 0.207 950 K C 2.381 178.924 176.600 -0.096 0.000 1.049 950 K CA 1.603 57.810 56.287 -0.134 0.000 0.931 950 K CB -0.211 32.109 32.500 -0.299 0.000 0.714 950 K HN 0.180 nan 8.250 nan 0.000 0.440 951 R N 1.107 121.552 120.500 -0.090 0.000 2.075 951 R HA -0.037 4.310 4.340 0.011 0.000 0.232 951 R C 1.976 178.247 176.300 -0.049 0.000 1.126 951 R CA 1.560 57.620 56.100 -0.067 0.000 0.963 951 R CB -0.539 29.725 30.300 -0.059 0.000 0.858 951 R HN 0.184 nan 8.270 nan 0.000 0.435 952 A N 0.468 123.263 122.820 -0.043 0.000 1.902 952 A HA -0.109 4.217 4.320 0.011 0.000 0.217 952 A C 2.213 179.778 177.584 -0.032 0.000 1.181 952 A CA 1.472 53.488 52.037 -0.035 0.000 0.623 952 A CB -0.643 18.324 19.000 -0.055 0.000 0.818 952 A HN 0.360 nan 8.150 nan 0.000 0.443 953 L N -0.707 120.497 121.223 -0.033 0.000 2.046 953 L HA -0.219 4.127 4.340 0.011 0.000 0.208 953 L C 2.638 179.495 176.870 -0.023 0.000 1.077 953 L CA 1.650 56.477 54.840 -0.022 0.000 0.747 953 L CB -0.531 41.520 42.059 -0.014 0.000 0.896 953 L HN 0.490 nan 8.230 nan 0.000 0.432 954 E N 0.254 120.435 120.200 -0.032 0.000 2.038 954 E HA -0.244 4.113 4.350 0.011 0.000 0.195 954 E C 2.263 178.846 176.600 -0.028 0.000 1.000 954 E CA 1.459 57.840 56.400 -0.032 0.000 0.803 954 E CB -0.176 29.499 29.700 -0.042 0.000 0.750 954 E HN 0.462 nan 8.360 nan 0.000 0.448 955 I N 1.108 121.659 120.570 -0.032 0.000 2.264 955 I HA -0.244 3.932 4.170 0.011 0.000 0.248 955 I C 2.312 178.418 176.117 -0.018 0.000 1.111 955 I CA 0.949 62.231 61.300 -0.031 0.000 1.382 955 I CB -0.239 37.738 38.000 -0.040 0.000 1.060 955 I HN 0.066 nan 8.210 nan 0.000 0.418 956 A N -0.321 122.491 122.820 -0.013 0.000 2.235 956 A HA -0.084 4.243 4.320 0.011 0.000 0.208 956 A C 1.150 178.731 177.584 -0.006 0.000 1.172 956 A CA 0.150 52.184 52.037 -0.005 0.000 0.786 956 A CB -0.495 18.502 19.000 -0.005 0.000 0.804 956 A HN 0.578 nan 8.150 nan 0.000 0.479 957 Q N -0.762 119.032 119.800 -0.009 0.000 2.434 957 Q HA -0.254 4.092 4.340 0.011 0.000 0.299 957 Q C -0.173 175.825 176.000 -0.004 0.000 1.286 957 Q CA 0.378 56.177 55.803 -0.007 0.000 0.872 957 Q CB -1.547 27.187 28.738 -0.006 0.000 1.193 957 Q HN 0.761 nan 8.270 nan 0.000 0.466 958 N N -1.488 117.210 118.700 -0.004 0.000 2.828 958 N HA -0.182 4.565 4.740 0.011 0.000 0.248 958 N C -0.510 175.001 175.510 0.003 0.000 1.044 958 N CA 1.189 54.239 53.050 -0.000 0.000 0.851 958 N CB -1.099 37.389 38.487 0.002 0.000 1.136 958 N HN 0.571 nan 8.380 nan 0.000 0.572 959 N N 1.417 120.118 118.700 0.001 0.000 2.401 959 N HA 0.168 4.914 4.740 0.011 0.000 0.255 959 N C 1.250 176.761 175.510 0.002 0.000 1.110 959 N CA 0.035 53.087 53.050 0.003 0.000 0.949 959 N CB 0.910 39.399 38.487 0.003 0.000 1.110 959 N HN -0.074 nan 8.380 nan 0.000 0.490 960 V N 3.926 123.844 119.914 0.006 0.000 2.407 960 V HA -0.200 3.926 4.120 0.011 0.000 0.248 960 V C 2.265 178.359 176.094 0.001 0.000 1.055 960 V CA 1.739 64.042 62.300 0.006 0.000 1.049 960 V CB -0.572 31.261 31.823 0.016 0.000 0.662 960 V HN 0.711 nan 8.190 nan 0.000 0.455 961 E N 0.057 120.260 120.200 0.005 0.000 2.077 961 E HA -0.181 4.175 4.350 0.011 0.000 0.193 961 E C 2.179 178.778 176.600 -0.003 0.000 0.989 961 E CA 1.517 57.920 56.400 0.004 0.000 0.800 961 E CB -0.014 29.690 29.700 0.007 0.000 0.746 961 E HN 0.414 nan 8.360 nan 0.000 0.452 962 V N 0.937 120.851 119.914 -0.001 0.000 2.358 962 V HA -0.228 3.898 4.120 0.011 0.000 0.246 962 V C 2.355 178.446 176.094 -0.005 0.000 1.047 962 V CA 1.674 63.975 62.300 0.003 0.000 1.035 962 V CB -0.618 31.210 31.823 0.008 0.000 0.658 962 V HN 0.434 nan 8.190 nan 0.000 0.452 963 A N -0.014 122.795 122.820 -0.018 0.000 1.902 963 A HA -0.258 4.068 4.320 0.011 0.000 0.217 963 A C 2.407 179.936 177.584 -0.092 0.000 1.181 963 A CA 2.040 54.052 52.037 -0.041 0.000 0.623 963 A CB -0.577 18.399 19.000 -0.040 0.000 0.818 963 A HN 0.472 nan 8.150 nan 0.000 0.443 964 R N -0.205 120.241 120.500 -0.089 0.000 2.091 964 R HA -0.121 4.226 4.340 0.011 0.000 0.238 964 R C 2.329 178.562 176.300 -0.111 0.000 1.136 964 R CA 1.851 57.871 56.100 -0.132 0.000 0.959 964 R CB -0.303 29.976 30.300 -0.035 0.000 0.856 964 R HN 0.499 nan 8.270 nan 0.000 0.437 965 S N 0.627 116.295 115.700 -0.053 0.000 2.368 965 S HA -0.105 4.371 4.470 0.011 0.000 0.225 965 S C 1.886 176.454 174.600 -0.053 0.000 1.030 965 S CA 1.257 59.429 58.200 -0.046 0.000 0.999 965 S CB -0.168 63.020 63.200 -0.021 0.000 0.844 965 S HN 0.293 nan 8.310 nan 0.000 0.459 966 I N 1.326 121.901 120.570 0.008 0.000 2.163 966 I HA -0.219 3.957 4.170 0.011 0.000 0.243 966 I C 2.066 178.233 176.117 0.082 0.000 1.085 966 I CA 1.200 62.587 61.300 0.146 0.000 1.347 966 I CB -0.372 37.716 38.000 0.147 0.000 1.044 966 I HN 0.237 nan 8.210 nan 0.000 0.408 967 L N -0.103 121.066 121.223 -0.090 0.000 2.046 967 L HA -0.193 4.154 4.340 0.011 0.000 0.208 967 L C 2.780 179.598 176.870 -0.088 0.000 1.077 967 L CA 1.289 56.016 54.840 -0.188 0.000 0.747 967 L CB -0.574 41.066 42.059 -0.699 0.000 0.896 967 L HN 0.147 nan 8.230 nan 0.000 0.432 968 R N -0.128 120.317 120.500 -0.093 0.000 2.083 968 R HA -0.227 4.119 4.340 0.011 0.000 0.237 968 R C 2.249 178.488 176.300 -0.100 0.000 1.137 968 R CA 1.834 57.922 56.100 -0.019 0.000 0.951 968 R CB -0.189 30.097 30.300 -0.023 0.000 0.851 968 R HN 0.278 nan 8.270 nan 0.000 0.434 969 E N -0.693 119.343 120.200 -0.274 0.000 2.158 969 E HA -0.095 4.261 4.350 0.011 0.000 0.191 969 E C 0.768 177.020 176.600 -0.579 0.000 0.982 969 E CA 1.169 57.211 56.400 -0.597 0.000 0.823 969 E CB 0.208 29.218 29.700 -1.150 0.000 0.766 969 E HN 0.206 nan 8.360 nan 0.000 0.468 970 F N -0.682 119.288 119.950 0.033 0.000 2.784 970 F HA 0.492 5.024 4.527 0.009 0.000 0.323 970 F C 0.681 176.533 175.800 0.086 0.000 1.085 970 F CA -0.122 57.905 58.000 0.045 0.000 1.196 970 F CB -0.284 38.725 39.000 0.014 0.000 1.053 970 F HN -0.073 nan 8.300 nan 0.000 0.578 971 A N 1.115 124.072 122.820 0.229 0.000 2.520 971 A HA 0.295 4.621 4.320 0.011 0.000 0.235 971 A C -0.867 176.886 177.584 0.281 0.000 1.065 971 A CA 0.379 52.548 52.037 0.220 0.000 0.764 971 A CB -0.249 18.865 19.000 0.191 0.000 1.002 971 A HN 0.317 nan 8.150 nan 0.000 0.502 972 F N 2.847 122.853 119.950 0.094 0.000 2.562 972 F HA 0.595 5.128 4.527 0.010 0.000 0.319 972 F C -2.007 173.830 175.800 0.063 0.000 1.154 972 F CA -1.686 56.358 58.000 0.073 0.000 0.931 972 F CB 1.216 40.256 39.000 0.066 0.000 1.198 972 F HN 0.590 nan 8.300 nan 0.000 0.444 973 P HA 0.000 nan 4.420 nan 0.000 0.216 973 P CA 0.000 62.756 63.100 -0.574 0.000 0.800 973 P CB 0.000 31.397 31.700 -0.504 0.000 0.726