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 2kne_1_B DATA FIRST_RESID 1086 DATA SEQUENCE LRRGQILWFR GLNRIQTQIK VVKAFHSS 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 1086 L HA 0.000 4.353 4.340 0.022 0.000 0.249 1086 L C 0.000 176.881 176.870 0.019 0.000 1.165 1086 L CA 0.000 54.856 54.840 0.026 0.000 0.813 1086 L CB 0.000 42.084 42.059 0.042 0.000 0.961 1087 R N 2.499 123.007 120.500 0.014 0.000 2.539 1087 R HA 0.241 4.580 4.340 -0.001 0.000 0.275 1087 R C -0.151 176.157 176.300 0.013 0.000 1.077 1087 R CA 0.100 56.204 56.100 0.007 0.000 1.097 1087 R CB 0.483 30.786 30.300 0.004 0.000 1.018 1087 R HN 0.234 8.513 8.270 0.015 0.000 0.483 1088 R N -0.242 120.260 120.500 0.004 0.000 3.423 1088 R HA -0.227 4.111 4.340 -0.004 0.000 0.271 1088 R C 0.514 176.834 176.300 0.033 0.000 1.093 1088 R CA 0.077 56.182 56.100 0.009 0.000 0.730 1088 R CB -0.970 29.337 30.300 0.012 0.000 1.190 1088 R HN 0.612 8.878 8.270 -0.006 0.000 0.437 1089 G N -1.995 106.824 108.800 0.032 0.000 2.653 1089 G HA2 -0.237 3.785 3.960 0.103 0.000 0.212 1089 G HA3 -0.237 3.760 3.960 0.062 0.000 0.212 1089 G C 0.134 175.108 174.900 0.124 0.000 1.138 1089 G CA 0.853 46.001 45.100 0.079 0.000 0.782 1089 G HN 0.538 8.833 8.290 0.009 0.000 0.535 1090 Q N 1.201 121.048 119.800 0.077 0.000 2.084 1090 Q HA -0.275 4.137 4.340 0.120 0.000 0.202 1090 Q C 2.236 178.358 176.000 0.202 0.000 0.978 1090 Q CA 2.600 58.466 55.803 0.104 0.000 0.844 1090 Q CB -0.693 28.047 28.738 0.004 0.000 0.898 1090 Q HN 0.268 8.421 8.270 0.038 0.141 0.426 1091 I N -0.542 120.121 120.570 0.154 0.000 2.091 1091 I HA -0.549 3.739 4.170 0.196 0.000 0.239 1091 I C 1.859 178.092 176.117 0.194 0.000 1.061 1091 I CA 3.757 65.159 61.300 0.169 0.000 1.317 1091 I CB -0.450 37.615 38.000 0.108 0.000 1.031 1091 I HN -0.779 7.495 8.210 0.106 0.000 0.401 1092 L N -1.957 119.374 121.223 0.182 0.000 1.989 1092 L HA -0.452 3.942 4.340 0.089 0.000 0.211 1092 L C 2.193 179.160 176.870 0.161 0.000 1.071 1092 L CA 2.985 57.915 54.840 0.149 0.000 0.749 1092 L CB -0.350 41.804 42.059 0.158 0.000 0.890 1092 L HN -0.504 7.826 8.230 0.167 0.000 0.431 1093 W N -2.795 118.552 121.300 0.078 0.000 2.353 1093 W HA -0.389 4.301 4.660 0.049 0.000 0.319 1093 W C 2.484 179.068 176.519 0.108 0.000 1.207 1093 W CA 3.738 61.133 57.345 0.083 0.000 1.291 1093 W CB -0.074 29.442 29.460 0.092 0.000 1.159 1093 W HN -0.845 7.652 8.180 0.528 0.000 0.478 1094 F N -0.795 119.303 119.950 0.247 0.000 2.095 1094 F HA -0.512 4.110 4.527 0.159 0.000 0.298 1094 F C 1.758 177.603 175.800 0.075 0.000 1.104 1094 F CA 3.168 61.254 58.000 0.144 0.000 1.232 1094 F CB 0.142 39.207 39.000 0.109 0.000 0.987 1094 F HN 0.161 8.801 8.300 0.567 0.000 0.475 1095 R N -1.246 119.311 120.500 0.096 0.000 2.159 1095 R HA -0.488 3.851 4.340 -0.001 0.000 0.249 1095 R C 2.419 178.631 176.300 -0.147 0.000 1.136 1095 R CA 3.705 59.791 56.100 -0.022 0.000 0.951 1095 R CB -0.695 29.622 30.300 0.028 0.000 0.876 1095 R HN -0.055 8.355 8.270 0.233 0.000 0.440 1096 G N -3.794 104.926 108.800 -0.133 0.000 2.422 1096 G HA2 -0.249 3.635 3.960 -0.128 0.000 0.218 1096 G HA3 -0.249 3.620 3.960 -0.152 0.000 0.218 1096 G C 1.121 175.900 174.900 -0.202 0.000 1.146 1096 G CA 1.532 46.540 45.100 -0.153 0.000 0.769 1096 G HN -0.250 7.988 8.290 -0.090 -0.001 0.547 1097 L N 2.014 123.070 121.223 -0.278 0.000 2.042 1097 L HA -0.355 3.872 4.340 -0.187 0.000 0.210 1097 L C 1.428 178.083 176.870 -0.359 0.000 1.076 1097 L CA 2.631 57.283 54.840 -0.313 0.000 0.749 1097 L CB -0.285 41.548 42.059 -0.376 0.000 0.893 1097 L HN -0.495 7.490 8.230 -0.260 0.090 0.432 1098 N N -1.559 116.835 118.700 -0.511 0.000 2.104 1098 N HA -0.356 4.175 4.740 -0.348 0.000 0.190 1098 N C 2.545 177.952 175.510 -0.172 0.000 1.024 1098 N CA 3.133 55.971 53.050 -0.354 0.000 0.853 1098 N CB -0.905 37.400 38.487 -0.303 0.000 1.008 1098 N HN -0.235 7.733 8.380 -0.678 0.005 0.424 1099 R N -0.561 119.851 120.500 -0.146 0.000 2.096 1099 R HA -0.270 4.029 4.340 -0.068 0.000 0.235 1099 R C 2.253 178.506 176.300 -0.077 0.000 1.127 1099 R CA 3.066 59.112 56.100 -0.090 0.000 0.968 1099 R CB -0.225 30.027 30.300 -0.081 0.000 0.861 1099 R HN -0.774 7.393 8.270 -0.172 0.000 0.440 1100 I N 0.011 120.525 120.570 -0.093 0.000 2.226 1100 I HA -0.561 3.707 4.170 -0.059 -0.133 0.245 1100 I C 1.553 177.638 176.117 -0.053 0.000 1.100 1100 I CA 3.832 65.090 61.300 -0.070 0.000 1.374 1100 I CB -0.451 37.506 38.000 -0.073 0.000 1.057 1100 I HN -0.656 7.481 8.210 -0.122 0.000 0.413 1101 Q N -1.660 118.105 119.800 -0.059 0.000 2.077 1101 Q HA -0.431 3.895 4.340 -0.023 0.000 0.206 1101 Q C 2.774 178.762 176.000 -0.020 0.000 0.989 1101 Q CA 3.251 59.034 55.803 -0.033 0.000 0.853 1101 Q CB -0.180 28.540 28.738 -0.030 0.000 0.907 1101 Q HN -0.551 7.667 8.270 -0.086 0.000 0.418 1102 T N 1.499 116.038 114.554 -0.025 0.000 2.708 1102 T HA -0.406 3.944 4.350 -0.000 0.000 0.266 1102 T C 2.538 177.234 174.700 -0.007 0.000 1.037 1102 T CA 3.649 65.743 62.100 -0.011 0.000 1.146 1102 T CB -0.264 68.596 68.868 -0.014 0.000 0.865 1102 T HN -0.685 7.458 8.240 -0.039 0.073 0.435 1103 Q N 1.730 121.519 119.800 -0.020 0.000 2.105 1103 Q HA -0.452 3.876 4.340 -0.020 0.000 0.217 1103 Q C 2.473 178.468 176.000 -0.009 0.000 1.029 1103 Q CA 3.235 59.026 55.803 -0.020 0.000 0.899 1103 Q CB -0.213 28.506 28.738 -0.032 0.000 1.000 1103 Q HN -0.052 8.200 8.270 -0.030 0.000 0.414 1104 I N -4.754 115.812 120.570 -0.007 0.000 3.059 1104 I HA -0.168 4.003 4.170 0.002 0.000 0.270 1104 I C 1.048 177.181 176.117 0.026 0.000 1.238 1104 I CA 1.130 62.432 61.300 0.004 0.000 1.478 1104 I CB -0.675 37.321 38.000 -0.006 0.000 1.097 1104 I HN -0.695 7.504 8.210 -0.013 0.003 0.455 1105 K N 1.934 122.349 120.400 0.024 0.000 2.057 1105 K HA -0.298 4.045 4.320 0.038 0.000 0.207 1105 K C 2.198 178.836 176.600 0.063 0.000 1.049 1105 K CA 3.625 59.934 56.287 0.037 0.000 0.931 1105 K CB -0.196 32.320 32.500 0.027 0.000 0.714 1105 K HN 0.045 8.102 8.250 0.013 0.200 0.440 1106 V N -2.214 117.741 119.914 0.069 0.000 2.295 1106 V HA -0.433 3.757 4.120 0.116 0.000 0.246 1106 V C 2.006 178.226 176.094 0.211 0.000 1.049 1106 V CA 3.740 66.112 62.300 0.119 0.000 1.024 1106 V CB 0.098 31.979 31.823 0.096 0.000 0.648 1106 V HN -0.614 7.604 8.190 0.047 0.000 0.447 1107 V N -3.633 116.370 119.914 0.148 0.000 2.427 1107 V HA -0.459 3.814 4.120 0.257 0.000 0.248 1107 V C 1.303 177.543 176.094 0.244 0.000 1.051 1107 V CA 3.417 65.823 62.300 0.177 0.000 1.048 1107 V CB -0.302 31.536 31.823 0.024 0.000 0.666 1107 V HN -0.794 7.444 8.190 0.080 0.000 0.456 1108 K N -0.534 119.959 120.400 0.155 0.000 2.127 1108 K HA -0.503 3.910 4.320 0.155 0.000 0.208 1108 K C 2.018 178.717 176.600 0.165 0.000 1.047 1108 K CA 3.617 59.991 56.287 0.145 0.000 0.927 1108 K CB -0.602 31.951 32.500 0.089 0.000 0.716 1108 K HN -0.007 8.309 8.250 0.111 0.000 0.450 1109 A N -1.243 121.665 122.820 0.147 0.000 1.892 1109 A HA -0.209 4.121 4.320 0.017 0.000 0.218 1109 A C 2.454 180.048 177.584 0.016 0.000 1.188 1109 A CA 2.821 54.886 52.037 0.047 0.000 0.631 1109 A CB -0.884 18.106 19.000 -0.017 0.000 0.822 1109 A HN -0.342 7.890 8.150 0.158 0.012 0.447 1110 F N -3.067 116.909 119.950 0.044 0.000 2.102 1110 F HA -0.438 4.103 4.527 0.024 0.000 0.298 1110 F C 2.185 178.022 175.800 0.061 0.000 1.105 1110 F CA 3.592 61.619 58.000 0.045 0.000 1.239 1110 F CB -0.261 38.769 39.000 0.051 0.000 0.991 1110 F HN -0.553 7.967 8.300 0.530 0.097 0.474 1111 H N -1.331 117.856 119.070 0.195 0.000 2.357 1111 H HA -0.140 4.479 4.556 0.106 0.000 0.301 1111 H C 0.311 175.674 175.328 0.059 0.000 1.082 1111 H CA 2.261 58.372 56.048 0.105 0.000 1.342 1111 H CB 1.429 31.238 29.762 0.078 0.000 1.389 1111 H HN -0.681 7.846 8.280 0.412 0.000 0.511 1112 S N -1.997 113.751 115.700 0.080 0.000 3.886 1112 S HA -0.180 4.309 4.470 0.031 0.000 0.398 1112 S C -1.154 173.464 174.600 0.031 0.000 0.931 1112 S CA 0.785 58.990 58.200 0.008 0.000 1.217 1112 S CB -1.401 61.763 63.200 -0.060 0.000 0.874 1112 S HN 0.224 8.631 8.310 0.162 0.000 0.521 1113 S N 0.000 115.799 115.700 0.164 0.000 2.498 1113 S HA 0.000 4.597 4.470 0.212 0.000 0.327 1113 S CA 0.000 58.306 58.200 0.177 0.000 1.107 1113 S CB 0.000 63.245 63.200 0.076 0.000 0.593 1113 S HN 0.000 8.428 8.310 0.197 0.000 0.517