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 1vf6_1_D DATA FIRST_RESID 123 DATA SEQUENCE DVEDLFSSLK HIQHTLVDSQ SQEDISLLLQ LVQNRDFQNA FKIHNAVT 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 123 D HA 0.000 nan 4.640 nan 0.000 0.175 123 D C 0.000 176.548 176.300 0.414 0.000 2.045 123 D CA 0.000 54.184 54.000 0.307 0.000 0.868 123 D CB 0.000 40.897 40.800 0.162 0.000 0.688 124 V N 0.139 120.283 119.914 0.383 0.000 2.392 124 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 124 V C 1.931 178.138 176.094 0.187 0.000 1.059 124 V CA 2.402 64.849 62.300 0.245 0.000 1.051 124 V CB -0.962 30.986 31.823 0.209 0.000 0.658 124 V HN 0.549 nan 8.190 nan 0.000 0.455 125 E N 0.290 120.587 120.200 0.161 0.000 2.058 125 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 125 E C 1.989 178.698 176.600 0.182 0.000 0.997 125 E CA 1.588 58.075 56.400 0.145 0.000 0.801 125 E CB -0.452 29.308 29.700 0.100 0.000 0.746 125 E HN 0.601 nan 8.360 nan 0.000 0.450 126 D N 0.221 120.715 120.400 0.157 0.000 2.117 126 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 126 D C 2.104 178.475 176.300 0.118 0.000 0.987 126 D CA 0.730 54.808 54.000 0.129 0.000 0.829 126 D CB -0.166 40.705 40.800 0.118 0.000 0.961 126 D HN 0.158 nan 8.370 nan 0.000 0.460 127 L N 0.053 121.352 121.223 0.127 0.000 2.012 127 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 127 L C 2.496 179.401 176.870 0.059 0.000 1.073 127 L CA 0.961 55.840 54.840 0.066 0.000 0.748 127 L CB -0.422 41.642 42.059 0.008 0.000 0.891 127 L HN -0.019 nan 8.230 nan 0.000 0.431 128 F N 0.612 120.555 119.950 -0.012 0.000 2.095 128 F HA -0.279 4.247 4.527 -0.000 0.000 0.298 128 F C 2.668 178.466 175.800 -0.004 0.000 1.104 128 F CA 1.987 59.976 58.000 -0.017 0.000 1.232 128 F CB -0.243 38.758 39.000 0.001 0.000 0.987 128 F HN -0.036 nan 8.300 nan 0.000 0.475 129 S N -0.866 114.895 115.700 0.101 0.000 2.382 129 S HA -0.224 4.246 4.470 -0.000 0.000 0.228 129 S C 2.234 176.807 174.600 -0.045 0.000 1.027 129 S CA 1.257 59.473 58.200 0.028 0.000 0.991 129 S CB -0.678 62.587 63.200 0.108 0.000 0.823 129 S HN 0.522 nan 8.310 nan 0.000 0.469 130 S N 1.379 117.056 115.700 -0.038 0.000 2.356 130 S HA 0.025 4.494 4.470 -0.000 0.000 0.223 130 S C 1.795 176.348 174.600 -0.078 0.000 1.032 130 S CA 0.891 59.062 58.200 -0.049 0.000 1.005 130 S CB -0.455 62.722 63.200 -0.039 0.000 0.867 130 S HN 0.455 nan 8.310 nan 0.000 0.449 131 L N 0.844 121.969 121.223 -0.162 0.000 2.131 131 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 131 L C 2.681 179.359 176.870 -0.320 0.000 1.092 131 L CA 0.974 55.679 54.840 -0.224 0.000 0.759 131 L CB -0.461 41.440 42.059 -0.263 0.000 0.903 131 L HN 0.205 nan 8.230 nan 0.000 0.435 132 K N -0.483 119.664 120.400 -0.423 0.000 2.057 132 K HA -0.208 4.111 4.320 -0.000 0.000 0.206 132 K C 1.987 178.318 176.600 -0.449 0.000 1.050 132 K CA 1.494 57.484 56.287 -0.494 0.000 0.935 132 K CB -0.619 31.640 32.500 -0.401 0.000 0.715 132 K HN 0.403 nan 8.250 nan 0.000 0.439 133 H N 0.942 119.863 119.070 -0.249 0.000 2.319 133 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 133 H C 2.012 177.247 175.328 -0.154 0.000 1.092 133 H CA 2.012 57.990 56.048 -0.116 0.000 1.302 133 H CB -0.127 29.603 29.762 -0.053 0.000 1.373 133 H HN 0.058 nan 8.280 nan 0.000 0.497 134 I N 0.447 121.005 120.570 -0.020 0.000 2.264 134 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 134 I C 2.664 178.667 176.117 -0.189 0.000 1.111 134 I CA 1.629 62.894 61.300 -0.059 0.000 1.382 134 I CB -0.468 37.511 38.000 -0.035 0.000 1.060 134 I HN 0.500 nan 8.210 nan 0.000 0.418 135 Q N 0.355 119.967 119.800 -0.315 0.000 2.181 135 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 135 Q C 1.726 177.551 176.000 -0.292 0.000 0.980 135 Q CA 1.424 57.020 55.803 -0.345 0.000 0.862 135 Q CB 0.078 28.532 28.738 -0.474 0.000 0.905 135 Q HN 0.601 nan 8.270 nan 0.000 0.429 136 H N -1.544 117.437 119.070 -0.148 0.000 2.539 136 H HA 0.152 4.708 4.556 -0.000 0.000 0.269 136 H C 1.244 176.467 175.328 -0.175 0.000 0.980 136 H CA 0.915 56.873 56.048 -0.151 0.000 1.152 136 H CB 0.552 30.218 29.762 -0.160 0.000 1.407 136 H HN 0.205 nan 8.280 nan 0.000 0.564 137 T N 0.322 114.799 114.554 -0.129 0.000 3.021 137 T HA 0.200 4.550 4.350 -0.000 0.000 0.245 137 T C 0.987 175.650 174.700 -0.061 0.000 1.028 137 T CA 0.097 62.124 62.100 -0.121 0.000 1.139 137 T CB 0.386 69.156 68.868 -0.163 0.000 0.884 137 T HN 0.037 nan 8.240 nan 0.000 0.457 138 L N 2.923 124.111 121.223 -0.059 0.000 2.272 138 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 138 L C 1.146 177.995 176.870 -0.035 0.000 1.032 138 L CA -0.588 54.228 54.840 -0.040 0.000 0.810 138 L CB 1.723 43.759 42.059 -0.039 0.000 1.205 138 L HN 0.043 nan 8.230 nan 0.000 0.422 139 V N -1.775 118.124 119.914 -0.024 0.000 3.644 139 V HA 0.042 4.161 4.120 -0.000 0.000 0.267 139 V C 0.764 176.847 176.094 -0.018 0.000 1.277 139 V CA -0.251 62.037 62.300 -0.019 0.000 1.096 139 V CB -0.297 31.518 31.823 -0.014 0.000 0.828 139 V HN 0.847 nan 8.190 nan 0.000 0.446 140 D N 1.854 122.243 120.400 -0.019 0.000 2.443 140 D HA -0.037 4.603 4.640 -0.000 0.000 0.239 140 D C 1.442 177.731 176.300 -0.019 0.000 1.136 140 D CA 0.873 54.863 54.000 -0.017 0.000 0.879 140 D CB 1.903 42.694 40.800 -0.016 0.000 1.195 140 D HN 0.398 nan 8.370 nan 0.000 0.443 141 S N 2.147 117.837 115.700 -0.017 0.000 2.383 141 S HA -0.366 4.104 4.470 -0.000 0.000 0.229 141 S C 1.828 176.415 174.600 -0.021 0.000 1.030 141 S CA 1.425 59.614 58.200 -0.018 0.000 1.002 141 S CB -0.436 62.755 63.200 -0.014 0.000 0.829 141 S HN 0.639 nan 8.310 nan 0.000 0.467 142 Q N 1.945 121.733 119.800 -0.020 0.000 2.061 142 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 142 Q C 2.186 178.170 176.000 -0.028 0.000 0.984 142 Q CA 2.285 58.075 55.803 -0.022 0.000 0.846 142 Q CB -0.907 27.820 28.738 -0.019 0.000 0.902 142 Q HN 0.567 nan 8.270 nan 0.000 0.421 143 S N 0.036 115.718 115.700 -0.030 0.000 2.368 143 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 143 S C 1.776 176.348 174.600 -0.047 0.000 1.029 143 S CA 1.068 59.245 58.200 -0.038 0.000 0.988 143 S CB -0.221 62.957 63.200 -0.037 0.000 0.838 143 S HN 0.417 nan 8.310 nan 0.000 0.462 144 Q N 1.150 120.924 119.800 -0.042 0.000 2.124 144 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 144 Q C 1.984 177.956 176.000 -0.046 0.000 0.977 144 Q CA 1.186 56.961 55.803 -0.047 0.000 0.850 144 Q CB -0.339 28.378 28.738 -0.034 0.000 0.901 144 Q HN 0.674 nan 8.270 nan 0.000 0.429 145 E N 0.498 120.675 120.200 -0.038 0.000 2.047 145 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 145 E C 1.616 178.189 176.600 -0.045 0.000 0.987 145 E CA 0.884 57.263 56.400 -0.036 0.000 0.799 145 E CB 0.029 29.712 29.700 -0.029 0.000 0.752 145 E HN 0.305 nan 8.360 nan 0.000 0.449 146 D N 0.989 121.361 120.400 -0.047 0.000 2.104 146 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 146 D C 1.943 178.201 176.300 -0.070 0.000 0.994 146 D CA 0.840 54.808 54.000 -0.054 0.000 0.830 146 D CB -0.156 40.614 40.800 -0.049 0.000 0.959 146 D HN 0.106 nan 8.370 nan 0.000 0.452 147 I N 0.945 121.469 120.570 -0.078 0.000 2.286 147 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 147 I C 2.300 178.356 176.117 -0.101 0.000 1.115 147 I CA 0.912 62.151 61.300 -0.102 0.000 1.392 147 I CB -1.001 36.928 38.000 -0.120 0.000 1.065 147 I HN -0.098 nan 8.210 nan 0.000 0.418 148 S N 1.100 116.753 115.700 -0.078 0.000 2.368 148 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 148 S C 2.082 176.643 174.600 -0.065 0.000 1.030 148 S CA 1.113 59.276 58.200 -0.063 0.000 0.999 148 S CB -0.491 62.682 63.200 -0.044 0.000 0.844 148 S HN 0.434 nan 8.310 nan 0.000 0.459 149 L N 1.483 122.666 121.223 -0.067 0.000 1.989 149 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 149 L C 2.103 178.910 176.870 -0.105 0.000 1.071 149 L CA 1.521 56.317 54.840 -0.073 0.000 0.749 149 L CB -0.334 41.685 42.059 -0.066 0.000 0.890 149 L HN 0.296 nan 8.230 nan 0.000 0.431 150 L N -0.641 120.509 121.223 -0.123 0.000 2.046 150 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 150 L C 2.577 179.340 176.870 -0.180 0.000 1.077 150 L CA 1.272 56.009 54.840 -0.172 0.000 0.747 150 L CB -0.564 41.399 42.059 -0.160 0.000 0.896 150 L HN 0.354 nan 8.230 nan 0.000 0.432 151 L N -0.723 120.424 121.223 -0.127 0.000 2.131 151 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 151 L C 2.736 179.586 176.870 -0.034 0.000 1.092 151 L CA 1.250 56.049 54.840 -0.070 0.000 0.759 151 L CB -0.409 41.614 42.059 -0.059 0.000 0.903 151 L HN 0.376 nan 8.230 nan 0.000 0.435 152 Q N -0.599 119.164 119.800 -0.061 0.000 2.079 152 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 152 Q C 2.232 178.177 176.000 -0.093 0.000 0.974 152 Q CA 1.331 57.105 55.803 -0.049 0.000 0.840 152 Q CB -0.219 28.491 28.738 -0.046 0.000 0.898 152 Q HN 0.349 nan 8.270 nan 0.000 0.430 153 L N 0.353 121.465 121.223 -0.185 0.000 2.012 153 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 153 L C 2.088 178.671 176.870 -0.478 0.000 1.073 153 L CA 1.569 56.211 54.840 -0.330 0.000 0.748 153 L CB -0.563 41.212 42.059 -0.473 0.000 0.891 153 L HN -0.024 nan 8.230 nan 0.000 0.431 154 V N -0.350 119.284 119.914 -0.467 0.000 2.594 154 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 154 V C 2.445 178.561 176.094 0.037 0.000 1.069 154 V CA 1.955 64.080 62.300 -0.292 0.000 1.082 154 V CB -0.792 30.962 31.823 -0.115 0.000 0.680 154 V HN 0.607 nan 8.190 nan 0.000 0.469 155 Q N -0.535 119.277 119.800 0.019 0.000 2.302 155 Q HA 0.055 4.394 4.340 -0.000 0.000 0.202 155 Q C 1.215 177.253 176.000 0.064 0.000 0.936 155 Q CA -0.178 55.651 55.803 0.044 0.000 0.886 155 Q CB -0.019 28.735 28.738 0.027 0.000 0.986 155 Q HN 0.583 nan 8.270 nan 0.000 0.487 156 N N 1.432 120.171 118.700 0.065 0.000 2.359 156 N HA -0.096 4.643 4.740 -0.000 0.000 0.261 156 N C 0.493 176.085 175.510 0.137 0.000 1.267 156 N CA 0.246 53.349 53.050 0.088 0.000 0.864 156 N CB 0.763 39.299 38.487 0.081 0.000 1.063 156 N HN 0.026 nan 8.380 nan 0.000 0.474 157 R N 3.104 123.657 120.500 0.089 0.000 2.091 157 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 157 R C 1.005 177.357 176.300 0.086 0.000 1.136 157 R CA 1.743 57.890 56.100 0.078 0.000 0.959 157 R CB -0.304 30.024 30.300 0.048 0.000 0.856 157 R HN 0.656 nan 8.270 nan 0.000 0.437 158 D N -0.629 119.827 120.400 0.092 0.000 2.092 158 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 158 D C 1.533 177.896 176.300 0.105 0.000 0.994 158 D CA 1.270 55.321 54.000 0.085 0.000 0.828 158 D CB -0.379 40.472 40.800 0.085 0.000 0.963 158 D HN 0.148 nan 8.370 nan 0.000 0.450 159 F N 1.375 121.342 119.950 0.028 0.000 2.069 159 F HA -0.232 4.295 4.527 0.000 0.000 0.298 159 F C 2.283 178.131 175.800 0.081 0.000 1.113 159 F CA 1.646 59.666 58.000 0.033 0.000 1.214 159 F CB -0.399 38.594 39.000 -0.012 0.000 0.978 159 F HN -0.082 nan 8.300 nan 0.000 0.474 160 Q N 0.108 119.950 119.800 0.071 0.000 2.077 160 Q HA -0.247 4.092 4.340 -0.000 0.000 0.206 160 Q C 2.023 178.017 176.000 -0.011 0.000 0.989 160 Q CA 1.815 57.634 55.803 0.026 0.000 0.853 160 Q CB -0.411 28.402 28.738 0.124 0.000 0.907 160 Q HN 0.475 nan 8.270 nan 0.000 0.418 161 N N 0.486 119.185 118.700 -0.000 0.000 2.084 161 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 161 N C 1.715 177.206 175.510 -0.031 0.000 1.030 161 N CA 1.427 54.474 53.050 -0.005 0.000 0.849 161 N CB -0.472 38.020 38.487 0.007 0.000 1.012 161 N HN 0.244 nan 8.380 nan 0.000 0.423 162 A N 0.801 123.586 122.820 -0.058 0.000 1.908 162 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 162 A C 2.130 179.672 177.584 -0.070 0.000 1.181 162 A CA 1.058 53.059 52.037 -0.061 0.000 0.627 162 A CB -0.938 18.021 19.000 -0.067 0.000 0.818 162 A HN 0.258 nan 8.150 nan 0.000 0.445 163 F N 0.755 120.464 119.950 -0.401 0.000 2.075 163 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 163 F C 2.178 177.897 175.800 -0.135 0.000 1.113 163 F CA 1.989 59.760 58.000 -0.380 0.000 1.218 163 F CB -0.112 38.484 39.000 -0.673 0.000 0.984 163 F HN 0.026 nan 8.300 nan 0.000 0.472 164 K N 0.644 120.991 120.400 -0.089 0.000 2.032 164 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 164 K C 2.286 178.809 176.600 -0.129 0.000 1.048 164 K CA 1.867 58.077 56.287 -0.128 0.000 0.927 164 K CB -1.025 31.456 32.500 -0.033 0.000 0.712 164 K HN 0.380 nan 8.250 nan 0.000 0.441 165 I N 0.090 120.615 120.570 -0.074 0.000 2.208 165 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 165 I C 2.565 178.641 176.117 -0.068 0.000 1.097 165 I CA 1.483 62.749 61.300 -0.056 0.000 1.363 165 I CB -0.415 37.572 38.000 -0.023 0.000 1.051 165 I HN 0.244 nan 8.210 nan 0.000 0.413 166 H N 1.594 120.572 119.070 -0.153 0.000 2.321 166 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 166 H C 2.088 177.299 175.328 -0.195 0.000 1.087 166 H CA 1.962 57.919 56.048 -0.151 0.000 1.319 166 H CB -0.006 29.671 29.762 -0.142 0.000 1.379 166 H HN 0.215 nan 8.280 nan 0.000 0.501 167 N N 0.331 118.859 118.700 -0.287 0.000 2.120 167 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 167 N C 2.006 177.368 175.510 -0.246 0.000 1.024 167 N CA 1.201 54.054 53.050 -0.328 0.000 0.852 167 N CB -0.608 37.635 38.487 -0.408 0.000 1.003 167 N HN 0.519 nan 8.380 nan 0.000 0.424 168 A N 0.946 123.649 122.820 -0.195 0.000 1.858 168 A HA -0.091 4.228 4.320 -0.000 0.000 0.216 168 A C 2.488 179.986 177.584 -0.143 0.000 1.190 168 A CA 1.551 53.505 52.037 -0.139 0.000 0.617 168 A CB -0.896 18.042 19.000 -0.103 0.000 0.827 168 A HN 0.106 nan 8.150 nan 0.000 0.443 169 V N 0.149 119.965 119.914 -0.163 0.000 2.594 169 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 169 V C 1.513 177.493 176.094 -0.189 0.000 1.069 169 V CA 1.758 63.967 62.300 -0.153 0.000 1.082 169 V CB -1.130 30.610 31.823 -0.138 0.000 0.680 169 V HN 0.544 nan 8.190 nan 0.000 0.469 170 T N 0.000 114.385 114.554 -0.281 0.000 3.816 170 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 170 T CA 0.000 61.941 62.100 -0.266 0.000 1.349 170 T CB 0.000 68.608 68.868 -0.433 0.000 0.612 170 T HN 0.000 nan 8.240 nan 0.000 0.658