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 3dv0_1_J DATA FIRST_RESID 129 DATA SEQUENCE VIAMPSVRKY AREKGVDIRL VQGTGKNGRV LKEDIDAFLA G 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 129 V HA 0.000 nan 4.120 nan 0.000 0.244 129 V C 0.000 176.086 176.094 -0.014 0.000 1.182 129 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 129 V CB 0.000 nan 31.823 nan 0.000 1.184 130 I N 1.583 122.145 120.570 -0.012 0.000 2.531 130 I HA 0.975 5.145 4.170 -0.000 0.000 0.283 130 I C -0.284 175.828 176.117 -0.008 0.000 1.083 130 I CA -1.344 59.951 61.300 -0.009 0.000 1.071 130 I CB 1.618 39.615 38.000 -0.006 0.000 1.210 130 I HN 1.235 nan 8.210 nan 0.000 0.450 131 A N 6.441 129.257 122.820 -0.007 0.000 2.427 131 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 131 A C -0.139 177.445 177.584 -0.000 0.000 1.036 131 A CA -0.722 51.313 52.037 -0.003 0.000 0.701 131 A CB 1.509 20.507 19.000 -0.004 0.000 1.250 131 A HN 0.614 nan 8.150 nan 0.000 0.412 132 M N 1.622 121.222 119.600 0.001 0.000 2.224 132 M HA 0.082 4.562 4.480 -0.000 0.000 0.297 132 M C -1.948 174.355 176.300 0.005 0.000 1.047 132 M CA -0.986 54.315 55.300 0.001 0.000 1.125 132 M CB -0.932 31.667 32.600 -0.002 0.000 1.413 132 M HN 0.418 nan 8.290 nan 0.000 0.431 133 P HA 0.254 nan 4.420 nan 0.000 0.282 133 P C 0.474 177.783 177.300 0.015 0.000 1.286 133 P CA 1.167 64.273 63.100 0.010 0.000 0.777 133 P CB 0.275 31.979 31.700 0.006 0.000 1.184 134 S N -2.114 113.600 115.700 0.024 0.000 2.378 134 S HA -0.303 4.167 4.470 -0.000 0.000 0.240 134 S C 1.429 176.065 174.600 0.059 0.000 1.229 134 S CA 2.030 60.249 58.200 0.031 0.000 1.607 134 S CB -2.740 60.460 63.200 0.000 0.000 2.074 134 S HN 0.505 nan 8.310 nan 0.000 0.620 135 V N -0.157 119.788 119.914 0.051 0.000 3.471 135 V HA 0.339 4.459 4.120 -0.000 0.000 0.258 135 V C 2.094 178.241 176.094 0.087 0.000 1.192 135 V CA 1.770 64.117 62.300 0.079 0.000 1.116 135 V CB -0.240 31.605 31.823 0.038 0.000 0.792 135 V HN 0.606 nan 8.190 nan 0.000 0.459 136 R N -0.441 120.092 120.500 0.054 0.000 2.237 136 R HA 0.082 4.422 4.340 -0.000 0.000 0.195 136 R C 2.142 178.464 176.300 0.036 0.000 0.956 136 R CA 0.763 56.881 56.100 0.029 0.000 1.029 136 R CB 0.201 30.507 30.300 0.011 0.000 0.972 136 R HN 0.486 nan 8.270 nan 0.000 0.493 137 K N 0.063 120.500 120.400 0.062 0.000 2.243 137 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 137 K C 1.513 178.176 176.600 0.105 0.000 1.051 137 K CA 0.953 57.278 56.287 0.062 0.000 0.970 137 K CB -0.112 32.424 32.500 0.059 0.000 0.755 137 K HN 0.063 nan 8.250 nan 0.000 0.465 138 Y N 0.147 120.441 120.300 -0.009 0.000 2.231 138 Y HA 0.189 4.739 4.550 0.000 0.000 0.294 138 Y C 1.879 177.775 175.900 -0.008 0.000 1.120 138 Y CA 1.206 59.303 58.100 -0.005 0.000 1.141 138 Y CB -0.556 37.902 38.460 -0.003 0.000 1.022 138 Y HN 0.060 nan 8.280 nan 0.000 0.523 139 A N 0.777 123.596 122.820 -0.001 0.000 2.019 139 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 139 A C 2.391 179.908 177.584 -0.112 0.000 1.164 139 A CA 1.591 53.565 52.037 -0.105 0.000 0.644 139 A CB -0.694 18.275 19.000 -0.051 0.000 0.805 139 A HN 0.501 nan 8.150 nan 0.000 0.449 140 R N -0.319 120.144 120.500 -0.062 0.000 2.060 140 R HA -0.099 4.241 4.340 -0.000 0.000 0.225 140 R C 1.790 178.051 176.300 -0.065 0.000 1.155 140 R CA 1.377 57.447 56.100 -0.050 0.000 0.930 140 R CB -0.335 29.954 30.300 -0.019 0.000 0.829 140 R HN 0.414 nan 8.270 nan 0.000 0.433 141 E N 0.891 121.056 120.200 -0.057 0.000 2.273 141 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 141 E C 1.310 177.850 176.600 -0.101 0.000 1.002 141 E CA 0.933 57.299 56.400 -0.056 0.000 0.828 141 E CB 0.014 29.701 29.700 -0.021 0.000 0.747 141 E HN 0.215 nan 8.360 nan 0.000 0.491 142 K N -0.194 120.098 120.400 -0.181 0.000 2.437 142 K HA 0.091 4.411 4.320 -0.000 0.000 0.198 142 K C 0.950 177.482 176.600 -0.112 0.000 1.024 142 K CA 0.441 56.606 56.287 -0.204 0.000 1.148 142 K CB 0.242 32.510 32.500 -0.388 0.000 0.860 142 K HN 0.218 nan 8.250 nan 0.000 0.515 143 G N 1.596 110.348 108.800 -0.080 0.000 2.269 143 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.277 143 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.277 143 G C 0.490 175.368 174.900 -0.038 0.000 1.008 143 G CA 0.705 45.777 45.100 -0.046 0.000 0.774 143 G HN 0.161 nan 8.290 nan 0.000 0.511 144 V N -0.677 119.197 119.914 -0.068 0.000 3.441 144 V HA 0.573 4.693 4.120 -0.000 0.000 0.300 144 V C 0.523 176.556 176.094 -0.103 0.000 1.062 144 V CA 0.183 62.438 62.300 -0.075 0.000 1.064 144 V CB 1.637 33.383 31.823 -0.129 0.000 1.197 144 V HN 0.275 nan 8.190 nan 0.000 0.451 145 D N -0.566 119.730 120.400 -0.172 0.000 2.378 145 D HA 0.424 5.064 4.640 -0.000 0.000 0.265 145 D C 0.633 176.795 176.300 -0.229 0.000 1.229 145 D CA 0.024 53.932 54.000 -0.153 0.000 0.914 145 D CB 0.852 41.590 40.800 -0.104 0.000 1.140 145 D HN 0.461 nan 8.370 nan 0.000 0.516 146 I N 2.482 122.945 120.570 -0.178 0.000 2.462 146 I HA -0.268 3.902 4.170 -0.000 0.000 0.259 146 I C 2.291 178.315 176.117 -0.154 0.000 1.156 146 I CA 2.634 63.833 61.300 -0.167 0.000 1.417 146 I CB -1.748 36.197 38.000 -0.092 0.000 1.088 146 I HN 0.556 nan 8.210 nan 0.000 0.442 147 R N -0.170 120.253 120.500 -0.129 0.000 2.276 147 R HA 0.505 4.845 4.340 -0.000 0.000 0.203 147 R C 2.093 178.332 176.300 -0.101 0.000 1.017 147 R CA 1.672 57.718 56.100 -0.091 0.000 1.010 147 R CB -1.704 28.561 30.300 -0.059 0.000 0.900 147 R HN 1.686 nan 8.270 nan 0.000 0.469 148 L N -1.086 120.028 121.223 -0.182 0.000 2.590 148 L HA 0.538 4.878 4.340 -0.000 0.000 0.227 148 L C 1.120 177.855 176.870 -0.226 0.000 1.099 148 L CA 0.228 54.974 54.840 -0.156 0.000 0.872 148 L CB -0.295 41.694 42.059 -0.117 0.000 1.088 148 L HN 0.193 nan 8.230 nan 0.000 0.479 149 V N 0.717 120.403 119.914 -0.381 0.000 2.498 149 V HA 0.505 4.625 4.120 -0.000 0.000 0.279 149 V C 1.581 177.638 176.094 -0.062 0.000 1.048 149 V CA 0.348 62.485 62.300 -0.271 0.000 0.967 149 V CB 0.472 32.096 31.823 -0.332 0.000 0.988 149 V HN 0.771 nan 8.190 nan 0.000 0.473 150 Q N 3.615 123.435 119.800 0.034 0.000 1.579 150 Q HA 0.384 4.724 4.340 -0.000 0.000 0.490 150 Q C 1.100 177.109 176.000 0.014 0.000 0.970 150 Q CA 1.329 57.151 55.803 0.033 0.000 0.898 150 Q CB -0.944 27.829 28.738 0.058 0.000 0.936 150 Q HN 2.197 nan 8.270 nan 0.000 0.385 151 G N -3.089 105.726 108.800 0.026 0.000 2.379 151 G HA2 0.450 4.410 3.960 -0.000 0.000 0.609 151 G HA3 0.450 4.410 3.960 -0.000 0.000 0.609 151 G C -0.612 174.299 174.900 0.019 0.000 1.484 151 G CA -0.097 45.013 45.100 0.017 0.000 0.921 151 G HN 0.980 nan 8.290 nan 0.000 0.658 152 T N 0.301 114.865 114.554 0.017 0.000 2.991 152 T HA 0.750 5.100 4.350 -0.000 0.000 0.303 152 T C 0.830 175.536 174.700 0.010 0.000 1.015 152 T CA 0.397 62.506 62.100 0.015 0.000 1.007 152 T CB 1.577 70.456 68.868 0.018 0.000 1.034 152 T HN 2.325 nan 8.240 nan 0.000 0.446 153 G N 0.649 109.453 108.800 0.007 0.000 3.288 153 G HA2 0.447 4.406 3.960 -0.000 0.000 0.219 153 G HA3 0.447 4.406 3.960 -0.000 0.000 0.219 153 G C 0.024 174.926 174.900 0.003 0.000 0.944 153 G CA 0.324 45.426 45.100 0.004 0.000 0.854 153 G HN 1.387 nan 8.290 nan 0.000 0.632 154 K N -1.279 119.123 120.400 0.003 0.000 2.442 154 K HA 0.555 4.875 4.320 -0.000 0.000 1.000 154 K C 1.192 177.793 176.600 0.002 0.000 1.285 154 K CA 1.519 57.807 56.287 0.002 0.000 1.097 154 K CB -2.417 nan 32.500 nan 0.000 3.435 154 K HN 2.397 nan 8.250 nan 0.000 0.107 155 N N -1.334 117.367 118.700 0.002 0.000 2.732 155 N HA 0.234 4.974 4.740 -0.000 0.000 0.250 155 N C 1.538 177.048 175.510 0.001 0.000 1.097 155 N CA 3.111 56.162 53.050 0.001 0.000 0.812 155 N CB -1.808 nan 38.487 nan 0.000 1.148 155 N HN 3.036 nan 8.380 nan 0.000 0.572 156 G N -1.426 107.375 108.800 0.002 0.000 2.601 156 G HA2 0.190 4.150 3.960 -0.000 0.000 0.233 156 G HA3 0.190 4.150 3.960 -0.000 0.000 0.233 156 G C 0.012 174.912 174.900 0.001 0.000 1.896 156 G CA 0.454 45.555 45.100 0.001 0.000 1.514 156 G HN 1.572 nan 8.290 nan 0.000 0.512 157 R N -0.240 120.259 120.500 -0.001 0.000 2.877 157 R HA -0.071 4.269 4.340 -0.000 0.000 0.275 157 R C 0.661 176.962 176.300 0.002 0.000 0.924 157 R CA 1.021 57.121 56.100 -0.001 0.000 0.715 157 R CB -2.393 27.907 30.300 0.000 0.000 1.761 157 R HN 2.076 nan 8.270 nan 0.000 0.498 158 V N 1.516 121.429 119.914 -0.002 0.000 2.509 158 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 158 V C 1.153 177.254 176.094 0.012 0.000 1.014 158 V CA 1.126 63.426 62.300 0.001 0.000 1.127 158 V CB 0.379 32.194 31.823 -0.014 0.000 0.925 158 V HN 0.572 nan 8.190 nan 0.000 0.480 159 L N 4.293 125.528 121.223 0.020 0.000 2.334 159 L HA 0.879 5.219 4.340 -0.000 0.000 0.275 159 L C 1.366 178.258 176.870 0.036 0.000 1.036 159 L CA -0.164 54.687 54.840 0.018 0.000 0.807 159 L CB 0.135 42.201 42.059 0.012 0.000 1.231 159 L HN 1.287 nan 8.230 nan 0.000 0.438 160 K N 1.223 121.631 120.400 0.013 0.000 2.032 160 K HA 0.063 4.383 4.320 -0.000 0.000 0.209 160 K C 1.499 178.116 176.600 0.028 0.000 1.048 160 K CA 2.057 58.346 56.287 0.003 0.000 0.927 160 K CB -1.244 31.151 32.500 -0.176 0.000 0.712 160 K HN 1.819 nan 8.250 nan 0.000 0.441 161 E N 1.167 121.366 120.200 -0.001 0.000 2.594 161 E HA 0.235 4.585 4.350 -0.000 0.000 0.300 161 E C 0.526 177.149 176.600 0.039 0.000 1.568 161 E CA 0.331 56.741 56.400 0.017 0.000 1.811 161 E CB -0.734 28.963 29.700 -0.004 0.000 1.458 161 E HN 0.611 nan 8.360 nan 0.000 0.470 162 D N -1.205 119.235 120.400 0.067 0.000 1.996 162 D HA -0.016 4.624 4.640 -0.000 0.000 0.613 162 D C 1.213 177.576 176.300 0.104 0.000 0.806 162 D CA 0.203 54.246 54.000 0.071 0.000 1.127 162 D CB 0.093 40.922 40.800 0.049 0.000 1.417 162 D HN 0.428 nan 8.370 nan 0.000 0.450 163 I N 0.705 121.350 120.570 0.124 0.000 3.427 163 I HA -0.011 4.159 4.170 -0.000 0.000 0.288 163 I C 1.064 177.302 176.117 0.201 0.000 1.249 163 I CA 0.529 61.913 61.300 0.141 0.000 1.421 163 I CB 0.268 38.333 38.000 0.107 0.000 1.086 163 I HN -0.162 nan 8.210 nan 0.000 0.448 164 D N 1.476 121.998 120.400 0.203 0.000 2.224 164 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 164 D C 2.185 178.571 176.300 0.144 0.000 0.965 164 D CA 1.207 55.321 54.000 0.190 0.000 0.852 164 D CB 0.234 41.144 40.800 0.182 0.000 0.947 164 D HN 0.465 nan 8.370 nan 0.000 0.494 165 A N 0.574 123.475 122.820 0.135 0.000 1.933 165 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 165 A C 1.982 179.632 177.584 0.110 0.000 1.175 165 A CA 0.767 52.864 52.037 0.100 0.000 0.628 165 A CB -0.875 18.179 19.000 0.090 0.000 0.814 165 A HN 0.250 nan 8.150 nan 0.000 0.444 166 F N 0.185 120.147 119.950 0.021 0.000 2.234 166 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 166 F C 1.474 177.275 175.800 0.003 0.000 1.087 166 F CA 1.086 59.092 58.000 0.010 0.000 1.340 166 F CB -0.050 38.955 39.000 0.009 0.000 1.031 166 F HN 0.100 nan 8.300 nan 0.000 0.500 167 L N -0.324 121.006 121.223 0.178 0.000 2.645 167 L HA 0.093 4.433 4.340 -0.000 0.000 0.235 167 L C 1.694 178.560 176.870 -0.006 0.000 1.150 167 L CA 0.565 55.453 54.840 0.081 0.000 0.911 167 L CB -0.590 41.525 42.059 0.094 0.000 1.077 167 L HN 0.306 nan 8.230 nan 0.000 0.438 168 A N -1.224 121.572 122.820 -0.039 0.000 1.977 168 A HA 0.498 4.818 4.320 -0.000 0.000 0.197 168 A C 1.010 178.541 177.584 -0.088 0.000 1.554 168 A CA 0.568 52.579 52.037 -0.043 0.000 1.037 168 A CB 0.159 19.155 19.000 -0.006 0.000 1.083 168 A HN 0.286 nan 8.150 nan 0.000 0.471 169 G N 0.000 108.720 108.800 -0.134 0.000 0.000 169 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 169 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 169 G CA 0.000 45.008 45.100 -0.153 0.000 0.000 169 G HN 0.000 nan 8.290 nan 0.000 0.000