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 2acm_1_B DATA FIRST_RESID 1098 DATA SEQUENCE SVVVQLTLAF REGTINVHDV ETQFNQYKTE AASRYNLTIS DVSVSDV 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 1098 S HA 0.000 4.480 4.470 0.017 0.000 0.327 1098 S C 0.000 174.609 174.600 0.015 0.000 1.055 1098 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1098 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1099 V N 1.803 121.727 119.914 0.017 0.000 2.638 1099 V HA 0.211 4.338 4.120 0.012 0.000 0.306 1099 V C -0.632 175.472 176.094 0.017 0.000 1.052 1099 V CA 0.560 62.869 62.300 0.015 0.000 0.885 1099 V CB 1.471 33.303 31.823 0.014 0.000 0.999 1099 V HN 0.133 8.335 8.190 0.020 0.000 0.424 1100 V N 6.463 126.384 119.914 0.012 0.000 2.350 1100 V HA 0.201 4.330 4.120 0.015 0.000 0.276 1100 V C -0.779 175.319 176.094 0.006 0.000 1.028 1100 V CA -0.435 61.871 62.300 0.011 0.000 0.860 1100 V CB 0.448 32.276 31.823 0.008 0.000 0.990 1100 V HN 0.106 8.302 8.190 0.010 0.000 0.453 1101 V N 6.741 126.658 119.914 0.006 0.000 2.459 1101 V HA 0.324 4.443 4.120 -0.002 0.000 0.295 1101 V C -1.147 174.941 176.094 -0.010 0.000 1.029 1101 V CA -0.857 61.443 62.300 -0.001 0.000 0.874 1101 V CB 1.611 33.436 31.823 0.003 0.000 0.985 1101 V HN 0.158 8.355 8.190 0.011 0.000 0.438 1102 Q N 5.813 125.604 119.800 -0.014 0.000 2.309 1102 Q HA 0.282 4.606 4.340 -0.027 0.000 0.270 1102 Q C -0.692 175.294 176.000 -0.023 0.000 1.023 1102 Q CA -0.530 55.261 55.803 -0.020 0.000 0.758 1102 Q CB 0.936 29.665 28.738 -0.015 0.000 1.247 1102 Q HN 0.227 8.491 8.270 -0.011 0.000 0.455 1103 L N 1.190 122.394 121.223 -0.031 0.000 2.332 1103 L HA 0.574 4.898 4.340 -0.027 0.000 0.242 1103 L C -0.681 176.168 176.870 -0.035 0.000 1.127 1103 L CA -1.338 53.483 54.840 -0.033 0.000 0.948 1103 L CB 1.187 43.223 42.059 -0.038 0.000 1.553 1103 L HN 0.150 8.357 8.230 -0.039 0.000 0.419 1104 T N 2.032 116.564 114.554 -0.037 0.000 2.786 1104 T HA 0.321 4.657 4.350 -0.024 0.000 0.283 1104 T C -0.864 173.806 174.700 -0.051 0.000 0.992 1104 T CA -0.423 61.657 62.100 -0.033 0.000 0.954 1104 T CB 0.953 69.804 68.868 -0.028 0.000 0.934 1104 T HN -0.068 8.149 8.240 -0.039 0.000 0.440 1105 L N 6.391 127.593 121.223 -0.034 0.000 2.296 1105 L HA 0.141 4.392 4.340 -0.149 0.000 0.286 1105 L C -1.002 175.812 176.870 -0.093 0.000 1.023 1105 L CA -0.531 54.262 54.840 -0.078 0.000 0.812 1105 L CB 1.380 43.464 42.059 0.041 0.000 1.223 1105 L HN 0.316 8.544 8.230 -0.004 0.000 0.421 1106 A N 3.464 126.116 122.820 -0.279 0.000 2.276 1106 A HA 0.354 4.642 4.320 -0.055 0.000 0.316 1106 A C -0.915 176.380 177.584 -0.482 0.000 1.229 1106 A CA -0.369 51.533 52.037 -0.224 0.000 0.851 1106 A CB 0.690 19.593 19.000 -0.163 0.000 1.165 1106 A HN 0.214 8.162 8.150 -0.336 0.000 0.513 1107 F N 0.924 120.861 119.950 -0.022 0.000 2.588 1107 F HA 0.219 4.735 4.527 -0.018 0.000 0.314 1107 F C -0.411 175.381 175.800 -0.012 0.000 1.069 1107 F CA -0.858 57.132 58.000 -0.018 0.000 0.931 1107 F CB 2.998 41.987 39.000 -0.018 0.000 1.260 1107 F HN 0.170 8.566 8.300 0.160 0.000 0.465 1108 R N 1.543 122.164 120.500 0.201 0.000 2.679 1108 R HA -0.038 4.345 4.340 0.071 0.000 0.268 1108 R C -0.533 175.827 176.300 0.100 0.000 1.044 1108 R CA -0.103 56.062 56.100 0.108 0.000 1.105 1108 R CB 0.477 30.827 30.300 0.084 0.000 0.989 1108 R HN 0.118 8.538 8.270 0.250 0.000 0.447 1109 E N 1.387 121.624 120.200 0.062 0.000 2.289 1109 E HA -0.139 4.242 4.350 0.052 0.000 0.278 1109 E C 1.081 177.702 176.600 0.034 0.000 1.032 1109 E CA 0.670 57.098 56.400 0.046 0.000 0.854 1109 E CB 0.545 30.265 29.700 0.033 0.000 1.046 1109 E HN 0.122 8.512 8.360 0.050 0.000 0.409 1110 G N 6.107 114.923 108.800 0.026 0.000 2.136 1110 G HA2 -0.331 3.637 3.960 0.013 0.000 0.242 1110 G HA3 -0.331 3.640 3.960 0.018 0.000 0.242 1110 G C -0.040 174.872 174.900 0.019 0.000 0.989 1110 G CA 0.404 45.515 45.100 0.018 0.000 0.682 1110 G HN 0.631 8.936 8.290 0.025 0.000 0.522 1111 T N -1.024 113.545 114.554 0.025 0.000 3.311 1111 T HA 0.126 4.489 4.350 0.022 0.000 0.239 1111 T C 0.009 174.710 174.700 0.001 0.000 0.976 1111 T CA -0.137 61.978 62.100 0.025 0.000 1.283 1111 T CB 1.322 70.221 68.868 0.052 0.000 1.113 1111 T HN -0.495 7.721 8.240 0.030 0.042 0.392 1112 I N 2.517 123.074 120.570 -0.022 0.000 2.474 1112 I HA 0.119 4.239 4.170 -0.083 0.000 0.294 1112 I C -2.126 173.911 176.117 -0.133 0.000 1.005 1112 I CA -0.798 60.437 61.300 -0.108 0.000 1.113 1112 I CB 2.483 40.348 38.000 -0.224 0.000 1.289 1112 I HN -0.531 7.685 8.210 0.010 0.000 0.436 1113 N N 7.670 126.304 118.700 -0.111 0.000 2.482 1113 N HA 0.218 4.919 4.740 -0.065 0.000 0.279 1113 N C 0.573 176.013 175.510 -0.117 0.000 1.182 1113 N CA -0.951 52.054 53.050 -0.074 0.000 0.969 1113 N CB 1.609 40.096 38.487 -0.000 0.000 1.201 1113 N HN -0.045 8.441 8.380 -0.093 -0.162 0.523 1114 V N 2.253 122.123 119.914 -0.074 0.000 2.469 1114 V HA -0.435 3.593 4.120 -0.153 0.000 0.251 1114 V C 1.081 177.151 176.094 -0.041 0.000 1.064 1114 V CA 3.525 65.777 62.300 -0.080 0.000 1.066 1114 V CB 0.170 31.975 31.823 -0.030 0.000 0.667 1114 V HN 0.356 8.521 8.190 -0.042 0.000 0.461 1115 H N -0.491 118.534 119.070 -0.075 0.000 2.353 1115 H HA -0.270 4.263 4.556 -0.038 0.000 0.300 1115 H C 1.681 176.978 175.328 -0.052 0.000 1.090 1115 H CA 3.635 59.653 56.048 -0.050 0.000 1.327 1115 H CB -0.480 29.260 29.762 -0.036 0.000 1.383 1115 H HN 0.393 8.723 8.280 0.113 0.018 0.508 1116 D N -0.416 119.883 120.400 -0.169 0.000 2.144 1116 D HA -0.198 4.276 4.640 -0.276 0.000 0.200 1116 D C 2.220 178.398 176.300 -0.203 0.000 0.978 1116 D CA 2.980 56.854 54.000 -0.210 0.000 0.833 1116 D CB -0.475 40.251 40.800 -0.123 0.000 0.961 1116 D HN -0.608 7.638 8.370 -0.046 0.097 0.470 1117 V N 0.322 120.098 119.914 -0.230 0.000 2.295 1117 V HA -0.529 3.467 4.120 -0.207 0.000 0.246 1117 V C 1.774 177.821 176.094 -0.078 0.000 1.049 1117 V CA 4.854 67.026 62.300 -0.213 0.000 1.024 1117 V CB -0.374 31.250 31.823 -0.332 0.000 0.648 1117 V HN -0.202 7.761 8.190 -0.240 0.083 0.447 1118 E N -1.213 118.926 120.200 -0.101 0.000 2.110 1118 E HA -0.361 4.005 4.350 0.027 0.000 0.193 1118 E C 2.818 179.409 176.600 -0.016 0.000 0.988 1118 E CA 3.313 59.693 56.400 -0.033 0.000 0.804 1118 E CB -0.323 29.347 29.700 -0.050 0.000 0.745 1118 E HN -0.338 7.938 8.360 -0.140 0.000 0.458 1119 T N 2.118 116.596 114.554 -0.127 0.000 2.674 1119 T HA -0.340 3.961 4.350 -0.082 0.000 0.265 1119 T C 2.375 177.092 174.700 0.029 0.000 1.039 1119 T CA 4.683 66.725 62.100 -0.096 0.000 1.150 1119 T CB -0.262 68.488 68.868 -0.197 0.000 0.864 1119 T HN -0.531 7.469 8.240 -0.228 0.104 0.427 1120 Q N 1.592 121.429 119.800 0.062 0.000 2.046 1120 Q HA -0.185 4.293 4.340 0.229 0.000 0.200 1120 Q C 2.487 178.640 176.000 0.255 0.000 0.975 1120 Q CA 3.319 59.226 55.803 0.174 0.000 0.836 1120 Q CB -0.244 28.547 28.738 0.090 0.000 0.896 1120 Q HN -0.323 7.949 8.270 0.003 0.000 0.428 1121 F N 0.754 120.738 119.950 0.056 0.000 2.102 1121 F HA -0.436 4.149 4.527 0.097 0.000 0.298 1121 F C 1.450 177.306 175.800 0.094 0.000 1.105 1121 F CA 3.896 61.940 58.000 0.074 0.000 1.239 1121 F CB 0.217 39.231 39.000 0.025 0.000 0.991 1121 F HN 0.226 8.704 8.300 0.296 0.000 0.474 1122 N N -2.617 116.213 118.700 0.215 0.000 2.166 1122 N HA -0.389 4.421 4.740 0.116 0.000 0.186 1122 N C 2.379 177.913 175.510 0.040 0.000 1.019 1122 N CA 3.415 56.532 53.050 0.111 0.000 0.856 1122 N CB -0.142 38.399 38.487 0.091 0.000 0.993 1122 N HN -0.288 8.235 8.380 0.238 0.000 0.426 1123 Q N -0.974 118.860 119.800 0.057 0.000 2.172 1123 Q HA -0.269 4.052 4.340 -0.031 0.000 0.200 1123 Q C 2.302 178.253 176.000 -0.081 0.000 0.964 1123 Q CA 2.691 58.493 55.803 -0.001 0.000 0.855 1123 Q CB 0.331 29.084 28.738 0.026 0.000 0.918 1123 Q HN -0.450 7.798 8.270 0.098 0.081 0.444 1124 Y N -1.424 118.807 120.300 -0.115 0.000 2.482 1124 Y HA 0.037 4.692 4.550 -0.099 -0.164 0.270 1124 Y C 1.752 177.514 175.900 -0.231 0.000 1.152 1124 Y CA 1.731 59.735 58.100 -0.160 0.000 1.292 1124 Y CB -0.046 38.300 38.460 -0.191 0.000 1.070 1124 Y HN 0.473 8.633 8.280 0.184 0.230 0.528 1125 K N 0.844 121.161 120.400 -0.138 0.000 2.074 1125 K HA -0.397 3.753 4.320 -0.283 0.000 0.209 1125 K C 2.111 178.660 176.600 -0.086 0.000 1.048 1125 K CA 4.412 60.601 56.287 -0.163 0.000 0.926 1125 K CB -0.491 31.959 32.500 -0.083 0.000 0.713 1125 K HN -0.068 7.957 8.250 -0.098 0.166 0.444 1126 T N -1.348 113.161 114.554 -0.076 0.000 2.809 1126 T HA -0.287 4.039 4.350 -0.040 0.000 0.260 1126 T C 1.274 175.937 174.700 -0.061 0.000 1.039 1126 T CA 4.469 66.533 62.100 -0.060 0.000 1.141 1126 T CB 0.011 68.840 68.868 -0.065 0.000 0.869 1126 T HN -0.101 8.085 8.240 -0.085 0.003 0.437 1127 E N 1.985 122.118 120.200 -0.111 0.000 2.046 1127 E HA -0.246 4.056 4.350 -0.081 0.000 0.190 1127 E C 1.886 178.501 176.600 0.024 0.000 0.982 1127 E CA 2.832 59.167 56.400 -0.108 0.000 0.800 1127 E CB -0.434 29.086 29.700 -0.299 0.000 0.756 1127 E HN -0.283 7.980 8.360 -0.161 0.000 0.449 1128 A N -1.250 121.633 122.820 0.105 0.000 1.978 1128 A HA -0.242 4.272 4.320 0.325 0.000 0.220 1128 A C 1.879 179.570 177.584 0.179 0.000 1.170 1128 A CA 2.928 55.090 52.037 0.208 0.000 0.636 1128 A CB -1.032 18.022 19.000 0.090 0.000 0.810 1128 A HN 0.875 8.924 8.150 0.058 0.136 0.448 1129 A N -2.271 120.590 122.820 0.068 0.000 1.897 1129 A HA -0.239 4.176 4.320 0.089 -0.042 0.215 1129 A C 2.111 179.736 177.584 0.069 0.000 1.181 1129 A CA 2.773 54.848 52.037 0.064 0.000 0.620 1129 A CB -0.870 18.138 19.000 0.013 0.000 0.821 1129 A HN -0.276 7.783 8.150 0.017 0.102 0.443 1130 S N -1.666 114.055 115.700 0.034 0.000 2.382 1130 S HA -0.313 4.159 4.470 0.004 0.000 0.228 1130 S C 2.162 176.762 174.600 -0.001 0.000 1.027 1130 S CA 2.903 61.107 58.200 0.008 0.000 0.991 1130 S CB 0.058 63.248 63.200 -0.018 0.000 0.823 1130 S HN -0.101 8.012 8.310 0.020 0.209 0.469 1131 R N -1.341 119.169 120.500 0.017 0.000 2.073 1131 R HA -0.185 4.074 4.340 -0.135 0.000 0.229 1131 R C 1.845 177.985 176.300 -0.266 0.000 1.120 1131 R CA 2.680 58.712 56.100 -0.112 0.000 0.967 1131 R CB 0.686 30.936 30.300 -0.083 0.000 0.862 1131 R HN -0.189 8.114 8.270 0.072 0.010 0.436 1132 Y N -5.664 114.639 120.300 0.006 0.000 2.444 1132 Y HA 0.023 4.577 4.550 0.007 0.000 0.249 1132 Y C -0.732 175.170 175.900 0.003 0.000 1.134 1132 Y CA 0.045 58.149 58.100 0.006 0.000 1.261 1132 Y CB 0.367 38.833 38.460 0.009 0.000 1.143 1132 Y HN -0.568 7.896 8.280 0.307 0.000 0.523 1133 N N -1.063 117.708 118.700 0.120 0.000 2.776 1133 N HA -0.331 4.485 4.740 0.046 -0.048 0.249 1133 N C -1.455 174.101 175.510 0.076 0.000 1.111 1133 N CA 0.988 54.079 53.050 0.069 0.000 0.711 1133 N CB -1.407 37.105 38.487 0.043 0.000 1.065 1133 N HN 0.286 8.635 8.380 0.110 0.097 0.556 1134 L N -2.884 118.395 121.223 0.093 0.000 2.344 1134 L HA 0.179 4.553 4.340 0.057 0.000 0.272 1134 L C -0.521 176.373 176.870 0.039 0.000 1.035 1134 L CA -0.683 54.195 54.840 0.063 0.000 0.807 1134 L CB 1.460 43.554 42.059 0.057 0.000 1.237 1134 L HN -0.785 7.501 8.230 0.123 0.018 0.442 1135 T N 2.395 116.968 114.554 0.033 0.000 2.792 1135 T HA 0.240 4.603 4.350 0.021 0.000 0.280 1135 T C -0.677 174.043 174.700 0.034 0.000 0.990 1135 T CA -0.263 61.853 62.100 0.027 0.000 0.960 1135 T CB 1.031 69.913 68.868 0.024 0.000 0.939 1135 T HN -0.031 8.230 8.240 0.035 0.000 0.439 1136 I N 5.509 126.100 120.570 0.035 0.000 2.530 1136 I HA 0.272 4.482 4.170 0.066 0.000 0.297 1136 I C 0.008 176.159 176.117 0.056 0.000 1.011 1136 I CA -0.366 60.970 61.300 0.060 0.000 1.107 1136 I CB 2.329 40.382 38.000 0.089 0.000 1.285 1136 I HN 0.308 8.531 8.210 0.023 0.000 0.436 1137 S N 2.988 118.725 115.700 0.061 0.000 2.427 1137 S HA -0.076 4.418 4.470 0.040 0.000 0.224 1137 S C -0.566 174.069 174.600 0.059 0.000 1.047 1137 S CA 1.325 59.554 58.200 0.049 0.000 0.953 1137 S CB 0.863 64.086 63.200 0.040 0.000 0.824 1137 S HN 0.326 8.677 8.310 0.068 0.000 0.502 1138 D N -3.179 117.267 120.400 0.078 0.000 2.720 1138 D HA 0.135 4.832 4.640 0.095 0.000 0.239 1138 D C -1.868 174.492 176.300 0.099 0.000 1.218 1138 D CA -0.217 53.833 54.000 0.084 0.000 0.748 1138 D CB 1.515 42.347 40.800 0.053 0.000 1.387 1138 D HN -0.556 7.865 8.370 0.084 0.000 0.438 1139 V N 0.872 120.848 119.914 0.103 0.000 2.735 1139 V HA 0.307 4.433 4.120 0.009 0.000 0.310 1139 V C -1.634 174.455 176.094 -0.008 0.000 1.061 1139 V CA -0.752 61.574 62.300 0.043 0.000 0.913 1139 V CB 1.860 33.739 31.823 0.093 0.000 1.005 1139 V HN 0.118 8.373 8.190 0.108 0.000 0.428 1140 S N 4.988 120.654 115.700 -0.056 0.000 2.614 1140 S HA 0.251 4.704 4.470 -0.028 0.000 0.288 1140 S C -0.747 173.810 174.600 -0.072 0.000 1.137 1140 S CA -0.488 57.685 58.200 -0.044 0.000 0.992 1140 S CB 1.276 64.463 63.200 -0.021 0.000 1.026 1140 S HN 0.100 8.358 8.310 -0.086 0.000 0.486 1141 V N 4.213 124.090 119.914 -0.062 0.000 2.540 1141 V HA 0.322 4.403 4.120 -0.065 0.000 0.302 1141 V C -0.851 175.224 176.094 -0.032 0.000 1.035 1141 V CA -0.526 61.737 62.300 -0.061 0.000 0.873 1141 V CB 1.178 32.950 31.823 -0.085 0.000 0.992 1141 V HN -0.045 8.118 8.190 -0.044 0.000 0.428 1142 S N 4.877 120.564 115.700 -0.022 0.000 2.526 1142 S HA 0.360 4.824 4.470 -0.009 0.000 0.293 1142 S C -0.173 174.424 174.600 -0.004 0.000 1.092 1142 S CA -0.602 57.591 58.200 -0.011 0.000 0.980 1142 S CB 2.688 65.883 63.200 -0.009 0.000 1.048 1142 S HN 0.202 8.498 8.310 -0.023 0.000 0.483 1143 D N 1.893 122.292 120.400 -0.002 0.000 2.339 1143 D HA -0.003 4.642 4.640 0.009 0.000 0.217 1143 D C -0.438 175.864 176.300 0.004 0.000 1.050 1143 D CA -0.014 53.988 54.000 0.004 0.000 0.856 1143 D CB 0.005 40.806 40.800 0.002 0.000 0.922 1143 D HN 0.213 8.581 8.370 -0.003 0.000 0.518 1144 V N 0.000 119.914 119.914 0.001 0.000 0.000 1144 V HA 0.000 4.121 4.120 0.001 0.000 0.000 1144 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 1144 V CB 0.000 31.822 31.823 -0.001 0.000 0.000 1144 V HN 0.000 8.111 8.190 -0.001 0.079 0.000