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 2wjv_1_D DATA FIRST_RESID 1102 DATA SEQUENCE AMGVPCVEDE DFIQALDKMM LENLQQRXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXDTMPF VMLTXXXXXQ QFKILNVPMS SQLAANH 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 1102 A HA 0.000 nan 4.320 nan 0.000 0.244 1102 A C 0.000 177.591 177.584 0.012 0.000 1.274 1102 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1102 A CB 0.000 19.006 19.000 0.010 0.000 0.831 1103 M N -0.713 118.893 119.600 0.011 0.000 2.538 1103 M HA 0.288 4.768 4.480 -0.000 0.000 0.259 1103 M C 1.521 177.826 176.300 0.009 0.000 1.217 1103 M CA 1.478 56.786 55.300 0.013 0.000 1.131 1103 M CB 0.229 32.837 32.600 0.012 0.000 1.382 1103 M HN 1.258 nan 8.290 nan 0.000 0.520 1104 G N 1.068 109.871 108.800 0.005 0.000 2.552 1104 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 1104 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 1104 G C -0.193 174.706 174.900 -0.000 0.000 1.174 1104 G CA -0.125 44.975 45.100 0.001 0.000 0.955 1104 G HN 0.207 nan 8.290 nan 0.000 0.546 1105 V N 3.666 123.578 119.914 -0.003 0.000 2.233 1105 V HA 0.439 4.559 4.120 -0.000 0.000 0.261 1105 V C -1.713 174.380 176.094 -0.002 0.000 1.076 1105 V CA -0.368 61.930 62.300 -0.003 0.000 1.001 1105 V CB 0.753 32.573 31.823 -0.006 0.000 1.206 1105 V HN 0.675 nan 8.190 nan 0.000 0.468 1106 P HA 0.292 nan 4.420 nan 0.000 0.276 1106 P C -0.183 177.123 177.300 0.010 0.000 1.253 1106 P CA 0.042 63.148 63.100 0.010 0.000 0.766 1106 P CB 1.004 32.713 31.700 0.015 0.000 0.845 1107 C N 1.818 121.125 119.300 0.012 0.000 2.352 1107 C HA 0.203 4.663 4.460 -0.000 0.000 0.387 1107 C C 2.412 177.414 174.990 0.021 0.000 1.294 1107 C CA -0.531 58.493 59.018 0.012 0.000 2.137 1107 C CB 1.096 28.839 27.740 0.005 0.000 2.146 1107 C HN 0.442 nan 8.230 nan 0.000 0.559 1108 V N 1.804 121.729 119.914 0.018 0.000 2.970 1108 V HA -0.098 4.022 4.120 -0.000 0.000 0.260 1108 V C 2.084 178.197 176.094 0.032 0.000 1.100 1108 V CA 1.752 64.065 62.300 0.022 0.000 1.122 1108 V CB -0.902 30.931 31.823 0.016 0.000 0.721 1108 V HN 0.910 nan 8.190 nan 0.000 0.483 1109 E N -0.940 119.280 120.200 0.033 0.000 2.479 1109 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 1109 E C 0.922 177.570 176.600 0.080 0.000 1.049 1109 E CA 0.188 56.617 56.400 0.047 0.000 0.870 1109 E CB -0.043 29.675 29.700 0.029 0.000 0.944 1109 E HN 0.513 nan 8.360 nan 0.000 0.492 1110 D N 1.801 122.246 120.400 0.075 0.000 2.137 1110 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 1110 D C 1.666 178.060 176.300 0.157 0.000 0.970 1110 D CA 0.655 54.731 54.000 0.127 0.000 0.837 1110 D CB 0.290 41.141 40.800 0.085 0.000 0.981 1110 D HN 0.164 nan 8.370 nan 0.000 0.475 1111 E N 1.272 121.526 120.200 0.089 0.000 2.058 1111 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 1111 E C 1.648 178.284 176.600 0.060 0.000 0.997 1111 E CA 0.876 57.313 56.400 0.061 0.000 0.801 1111 E CB -0.221 29.501 29.700 0.037 0.000 0.746 1111 E HN 0.367 nan 8.360 nan 0.000 0.450 1112 D N 0.276 120.721 120.400 0.076 0.000 2.097 1112 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 1112 D C 1.841 178.198 176.300 0.095 0.000 0.989 1112 D CA 0.693 54.734 54.000 0.069 0.000 0.827 1112 D CB -0.549 40.292 40.800 0.069 0.000 0.966 1112 D HN 0.136 nan 8.370 nan 0.000 0.456 1113 F N 1.691 121.640 119.950 -0.001 0.000 2.095 1113 F HA -0.182 4.345 4.527 0.000 0.000 0.298 1113 F C 2.192 177.990 175.800 -0.002 0.000 1.104 1113 F CA 1.168 59.167 58.000 -0.002 0.000 1.232 1113 F CB -0.485 38.514 39.000 -0.002 0.000 0.987 1113 F HN -0.147 nan 8.300 nan 0.000 0.475 1114 I N 0.287 120.748 120.570 -0.180 0.000 2.163 1114 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 1114 I C 2.639 178.608 176.117 -0.246 0.000 1.085 1114 I CA 1.855 62.976 61.300 -0.298 0.000 1.347 1114 I CB -0.727 37.227 38.000 -0.076 0.000 1.044 1114 I HN 0.298 nan 8.210 nan 0.000 0.408 1115 Q N 0.400 120.124 119.800 -0.128 0.000 2.119 1115 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 1115 Q C 2.366 178.300 176.000 -0.110 0.000 0.972 1115 Q CA 1.555 57.303 55.803 -0.093 0.000 0.847 1115 Q CB -0.076 28.636 28.738 -0.043 0.000 0.903 1115 Q HN 0.590 nan 8.270 nan 0.000 0.433 1116 A N 0.482 123.230 122.820 -0.120 0.000 1.930 1116 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 1116 A C 1.921 179.410 177.584 -0.158 0.000 1.175 1116 A CA 1.121 53.100 52.037 -0.096 0.000 0.627 1116 A CB -0.568 18.418 19.000 -0.024 0.000 0.815 1116 A HN 0.438 nan 8.150 nan 0.000 0.443 1117 L N 0.264 121.291 121.223 -0.327 0.000 2.027 1117 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 1117 L C 1.937 178.692 176.870 -0.193 0.000 1.074 1117 L CA 2.773 57.417 54.840 -0.326 0.000 0.745 1117 L CB -0.713 40.974 42.059 -0.621 0.000 0.898 1117 L HN 0.463 nan 8.230 nan 0.000 0.433 1118 D N -0.375 119.916 120.400 -0.181 0.000 2.106 1118 D HA -0.300 4.340 4.640 -0.000 0.000 0.191 1118 D C 2.265 178.518 176.300 -0.080 0.000 0.997 1118 D CA 1.884 55.817 54.000 -0.112 0.000 0.834 1118 D CB -0.130 40.613 40.800 -0.095 0.000 0.956 1118 D HN 0.352 nan 8.370 nan 0.000 0.448 1119 K N -0.602 119.753 120.400 -0.075 0.000 2.063 1119 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 1119 K C 2.277 178.851 176.600 -0.044 0.000 1.048 1119 K CA 1.144 57.401 56.287 -0.051 0.000 0.928 1119 K CB -0.233 32.241 32.500 -0.043 0.000 0.713 1119 K HN 0.215 nan 8.250 nan 0.000 0.442 1120 M N 0.283 119.852 119.600 -0.052 0.000 2.159 1120 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 1120 M C 1.950 178.230 176.300 -0.033 0.000 1.063 1120 M CA 1.545 56.822 55.300 -0.037 0.000 1.110 1120 M CB 0.084 32.662 32.600 -0.037 0.000 1.374 1120 M HN 0.223 nan 8.290 nan 0.000 0.411 1121 M N -0.990 118.585 119.600 -0.042 0.000 2.160 1121 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 1121 M C 2.216 178.499 176.300 -0.027 0.000 1.073 1121 M CA 1.358 56.638 55.300 -0.033 0.000 1.142 1121 M CB -0.843 31.734 32.600 -0.039 0.000 1.358 1121 M HN 0.346 nan 8.290 nan 0.000 0.422 1122 L N 0.507 121.712 121.223 -0.031 0.000 2.081 1122 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 1122 L C 2.400 179.258 176.870 -0.020 0.000 1.080 1122 L CA 1.699 56.524 54.840 -0.025 0.000 0.754 1122 L CB -0.191 41.851 42.059 -0.028 0.000 0.893 1122 L HN 0.386 nan 8.230 nan 0.000 0.433 1123 E N -0.501 119.687 120.200 -0.020 0.000 2.122 1123 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 1123 E C 1.752 178.344 176.600 -0.013 0.000 0.977 1123 E CA 0.955 57.345 56.400 -0.016 0.000 0.820 1123 E CB 0.105 29.796 29.700 -0.016 0.000 0.770 1123 E HN 0.592 nan 8.360 nan 0.000 0.462 1124 N N -0.053 118.639 118.700 -0.013 0.000 2.457 1124 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 1124 N C 1.677 177.181 175.510 -0.009 0.000 1.050 1124 N CA 0.099 53.143 53.050 -0.010 0.000 0.906 1124 N CB 0.254 38.736 38.487 -0.009 0.000 0.968 1124 N HN 0.133 nan 8.380 nan 0.000 0.445 1125 L N 1.657 122.874 121.223 -0.011 0.000 2.013 1125 L HA -0.177 4.163 4.340 -0.000 0.000 0.204 1125 L C 2.761 179.626 176.870 -0.009 0.000 1.081 1125 L CA 1.036 55.870 54.840 -0.010 0.000 0.751 1125 L CB -0.510 41.542 42.059 -0.011 0.000 0.901 1125 L HN 0.152 nan 8.230 nan 0.000 0.440 1126 Q N -0.198 119.596 119.800 -0.009 0.000 2.224 1126 Q HA -0.406 3.934 4.340 -0.000 0.000 0.213 1126 Q C 1.964 177.960 176.000 -0.007 0.000 0.998 1126 Q CA 2.436 58.234 55.803 -0.008 0.000 0.895 1126 Q CB -0.855 27.878 28.738 -0.009 0.000 0.926 1126 Q HN 0.615 nan 8.270 nan 0.000 0.417 1127 Q N 0.838 120.634 119.800 -0.006 0.000 2.197 1127 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 1127 Q C 0.520 176.517 176.000 -0.005 0.000 0.984 1127 Q CA 1.110 56.910 55.803 -0.005 0.000 0.869 1127 Q CB 0.277 29.012 28.738 -0.005 0.000 0.906 1127 Q HN 0.419 nan 8.270 nan 0.000 0.426 1168 T N 1.309 115.869 114.554 0.010 0.000 2.838 1168 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 1168 T C -0.936 173.771 174.700 0.012 0.000 1.113 1168 T CA -0.538 61.573 62.100 0.019 0.000 1.008 1168 T CB 1.504 70.386 68.868 0.022 0.000 1.259 1168 T HN 0.417 nan 8.240 nan 0.000 0.520 1169 M N 3.023 122.644 119.600 0.035 0.000 2.324 1169 M HA 0.471 4.951 4.480 -0.000 0.000 0.288 1169 M C -2.807 173.519 176.300 0.043 0.000 1.097 1169 M CA -2.104 53.197 55.300 0.003 0.000 0.928 1169 M CB 2.598 35.199 32.600 0.002 0.000 1.648 1169 M HN 0.221 nan 8.290 nan 0.000 0.460 1170 P HA 0.312 nan 4.420 nan 0.000 0.281 1170 P C -1.580 175.652 177.300 -0.113 0.000 1.252 1170 P CA 0.197 63.284 63.100 -0.021 0.000 0.778 1170 P CB 0.384 32.049 31.700 -0.060 0.000 0.895 1171 F N 1.267 121.211 119.950 -0.009 0.000 2.577 1171 F HA 0.356 4.883 4.527 -0.000 0.000 0.318 1171 F C 0.221 176.038 175.800 0.028 0.000 1.065 1171 F CA -0.936 57.070 58.000 0.010 0.000 0.929 1171 F CB 2.016 41.028 39.000 0.020 0.000 1.237 1171 F HN 0.009 nan 8.300 nan 0.000 0.468 1172 V N 3.674 123.727 119.914 0.232 0.000 2.567 1172 V HA 0.407 4.527 4.120 -0.000 0.000 0.289 1172 V C -0.186 176.039 176.094 0.217 0.000 1.049 1172 V CA -0.598 61.815 62.300 0.188 0.000 0.969 1172 V CB 1.638 33.547 31.823 0.143 0.000 0.995 1172 V HN 0.685 nan 8.190 nan 0.000 0.471 1173 M N 4.679 124.393 119.600 0.189 0.000 2.395 1173 M HA 0.547 5.027 4.480 -0.000 0.000 0.307 1173 M C -1.384 174.990 176.300 0.124 0.000 1.091 1173 M CA -0.632 54.751 55.300 0.138 0.000 0.919 1173 M CB 1.782 34.436 32.600 0.090 0.000 1.662 1173 M HN 0.488 nan 8.290 nan 0.000 0.440 1174 L N 3.076 124.341 121.223 0.070 0.000 2.418 1174 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 1174 L C -0.061 176.770 176.870 -0.065 0.000 1.143 1174 L CA -0.029 54.791 54.840 -0.034 0.000 0.809 1174 L CB 1.647 43.687 42.059 -0.031 0.000 1.124 1174 L HN 0.793 nan 8.230 nan 0.000 0.456 1182 Q N 1.291 120.891 119.800 -0.334 0.000 2.479 1182 Q HA 0.437 4.777 4.340 -0.000 0.000 0.276 1182 Q C -1.753 174.002 176.000 -0.410 0.000 0.989 1182 Q CA -0.458 55.179 55.803 -0.276 0.000 0.864 1182 Q CB 1.752 30.438 28.738 -0.087 0.000 1.444 1182 Q HN 0.523 nan 8.270 nan 0.000 0.388 1183 F N 1.004 120.964 119.950 0.016 0.000 2.458 1183 F HA 0.611 5.138 4.527 -0.000 0.000 0.330 1183 F C 0.344 176.157 175.800 0.021 0.000 1.082 1183 F CA -0.591 57.421 58.000 0.021 0.000 0.995 1183 F CB 1.341 40.354 39.000 0.021 0.000 1.170 1183 F HN 0.038 nan 8.300 nan 0.000 0.478 1184 K N 2.587 123.107 120.400 0.200 0.000 2.508 1184 K HA 0.587 4.907 4.320 -0.000 0.000 0.260 1184 K C -1.354 175.319 176.600 0.121 0.000 0.949 1184 K CA -0.792 55.573 56.287 0.129 0.000 0.834 1184 K CB 3.257 35.804 32.500 0.078 0.000 1.365 1184 K HN 0.536 nan 8.250 nan 0.000 0.437 1185 I N 3.446 124.071 120.570 0.091 0.000 2.354 1185 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 1185 I C -0.470 175.695 176.117 0.080 0.000 0.989 1185 I CA -0.795 60.556 61.300 0.085 0.000 1.188 1185 I CB 0.953 38.986 38.000 0.056 0.000 1.342 1185 I HN 0.264 nan 8.210 nan 0.000 0.457 1186 L N 6.264 127.550 121.223 0.105 0.000 2.334 1186 L HA 0.455 4.795 4.340 -0.000 0.000 0.276 1186 L C -0.230 176.708 176.870 0.112 0.000 1.014 1186 L CA -0.848 54.048 54.840 0.094 0.000 0.815 1186 L CB 1.355 43.467 42.059 0.088 0.000 1.268 1186 L HN 0.506 nan 8.230 nan 0.000 0.428 1187 N N 2.453 121.201 118.700 0.079 0.000 2.469 1187 N HA 0.213 4.953 4.740 -0.000 0.000 0.239 1187 N C -0.637 174.923 175.510 0.083 0.000 1.053 1187 N CA -0.162 52.934 53.050 0.077 0.000 0.937 1187 N CB 1.679 40.193 38.487 0.045 0.000 1.163 1187 N HN 0.201 nan 8.380 nan 0.000 0.509 1188 V N 4.585 124.582 119.914 0.137 0.000 2.498 1188 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 1188 V C -1.793 174.351 176.094 0.084 0.000 1.048 1188 V CA -1.429 60.934 62.300 0.105 0.000 0.967 1188 V CB 1.331 33.239 31.823 0.143 0.000 0.988 1188 V HN 0.469 nan 8.190 nan 0.000 0.473 1189 P HA 0.289 nan 4.420 nan 0.000 0.278 1189 P C 0.552 177.876 177.300 0.040 0.000 1.258 1189 P CA -0.538 62.584 63.100 0.036 0.000 0.811 1189 P CB 0.744 32.458 31.700 0.022 0.000 1.063 1190 M N -0.109 119.510 119.600 0.032 0.000 2.319 1190 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 1190 M C 1.918 178.236 176.300 0.029 0.000 1.068 1190 M CA 1.283 56.602 55.300 0.032 0.000 1.118 1190 M CB -1.915 30.699 32.600 0.023 0.000 1.395 1190 M HN 0.297 nan 8.290 nan 0.000 0.435 1191 S N 1.601 117.314 115.700 0.022 0.000 2.380 1191 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 1191 S C 1.191 175.801 174.600 0.017 0.000 1.050 1191 S CA 1.534 59.744 58.200 0.017 0.000 1.100 1191 S CB -0.593 62.614 63.200 0.013 0.000 0.984 1191 S HN 0.741 nan 8.310 nan 0.000 0.434 1192 S N 1.302 117.011 115.700 0.015 0.000 2.569 1192 S HA 0.025 4.495 4.470 -0.000 0.000 0.274 1192 S C 0.758 175.367 174.600 0.014 0.000 1.353 1192 S CA -0.241 57.963 58.200 0.006 0.000 1.023 1192 S CB 0.330 63.525 63.200 -0.009 0.000 0.876 1192 S HN 0.480 nan 8.310 nan 0.000 0.540 1193 Q N 0.178 119.981 119.800 0.004 0.000 2.297 1193 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 1193 Q C 1.711 177.724 176.000 0.021 0.000 0.962 1193 Q CA 0.593 56.404 55.803 0.012 0.000 0.879 1193 Q CB -0.288 28.451 28.738 0.002 0.000 0.947 1193 Q HN 0.713 nan 8.270 nan 0.000 0.462 1194 L N 0.374 121.595 121.223 -0.004 0.000 2.095 1194 L HA -0.001 4.339 4.340 -0.000 0.000 0.204 1194 L C 2.028 178.967 176.870 0.114 0.000 1.080 1194 L CA 1.727 56.559 54.840 -0.013 0.000 0.759 1194 L CB -0.731 41.216 42.059 -0.187 0.000 0.914 1194 L HN 0.092 nan 8.230 nan 0.000 0.439 1195 A N -0.468 122.417 122.820 0.108 0.000 1.832 1195 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 1195 A C 2.427 180.088 177.584 0.129 0.000 1.204 1195 A CA 1.560 53.693 52.037 0.160 0.000 0.606 1195 A CB -1.369 17.697 19.000 0.111 0.000 0.849 1195 A HN 0.474 nan 8.150 nan 0.000 0.445 1196 A N 0.105 122.973 122.820 0.081 0.000 2.054 1196 A HA -0.291 4.029 4.320 -0.000 0.000 0.223 1196 A C 1.971 179.601 177.584 0.078 0.000 1.169 1196 A CA 2.253 54.329 52.037 0.065 0.000 0.655 1196 A CB -0.743 18.282 19.000 0.042 0.000 0.812 1196 A HN 0.746 nan 8.150 nan 0.000 0.462 1197 N N -2.374 116.385 118.700 0.098 0.000 2.429 1197 N HA -0.057 4.683 4.740 -0.000 0.000 0.220 1197 N C 0.669 176.282 175.510 0.172 0.000 1.024 1197 N CA 0.634 53.744 53.050 0.100 0.000 1.105 1197 N CB -0.145 38.383 38.487 0.069 0.000 1.376 1197 N HN 0.568 nan 8.380 nan 0.000 0.565 1198 H N 0.000 119.125 119.070 0.091 0.000 2.539 1198 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1198 H CA 0.000 56.123 56.048 0.125 0.000 1.023 1198 H CB 0.000 29.858 29.762 0.160 0.000 1.292 1198 H HN 0.000 nan 8.280 nan 0.000 0.496