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 1w88_1_J DATA FIRST_RESID 128 DATA SEQUENCE RVIAMPSVRK YAREKGVDIR LVQGTGKNGR VLKEDIDAFL AGG 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 128 R HA 0.000 nan 4.340 nan 0.000 0.208 128 R C 0.000 176.296 176.300 -0.007 0.000 0.893 128 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 128 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 129 V N 3.088 122.996 119.914 -0.010 0.000 2.644 129 V HA 0.918 5.038 4.120 -0.000 0.000 0.295 129 V C 0.359 176.447 176.094 -0.009 0.000 1.053 129 V CA -0.354 61.940 62.300 -0.012 0.000 0.987 129 V CB 1.312 33.124 31.823 -0.019 0.000 1.006 129 V HN 1.156 nan 8.190 nan 0.000 0.472 130 I N 4.010 124.575 120.570 -0.008 0.000 2.418 130 I HA 0.972 5.142 4.170 -0.000 0.000 0.287 130 I C -0.346 175.768 176.117 -0.006 0.000 1.008 130 I CA -0.673 60.624 61.300 -0.006 0.000 1.104 130 I CB 1.490 39.488 38.000 -0.004 0.000 1.264 130 I HN 0.962 nan 8.210 nan 0.000 0.438 131 A N 6.845 129.662 122.820 -0.005 0.000 2.532 131 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 131 A C -0.534 177.049 177.584 -0.001 0.000 1.058 131 A CA -0.718 51.317 52.037 -0.003 0.000 0.729 131 A CB 1.597 20.595 19.000 -0.003 0.000 1.285 131 A HN 0.649 nan 8.150 nan 0.000 0.396 132 M N 2.284 121.884 119.600 -0.001 0.000 2.252 132 M HA 0.119 4.599 4.480 -0.000 0.000 0.329 132 M C -1.445 174.858 176.300 0.004 0.000 1.101 132 M CA -1.666 53.633 55.300 -0.001 0.000 1.117 132 M CB -0.187 32.410 32.600 -0.005 0.000 1.563 132 M HN 0.387 nan 8.290 nan 0.000 0.445 133 P HA -0.095 nan 4.420 nan 0.000 0.221 133 P C 1.095 178.407 177.300 0.020 0.000 1.145 133 P CA 1.177 64.283 63.100 0.010 0.000 0.795 133 P CB 0.065 31.768 31.700 0.006 0.000 0.775 134 S N -2.278 113.433 115.700 0.018 0.000 2.501 134 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 134 S C 1.763 176.396 174.600 0.054 0.000 0.997 134 S CA 0.357 58.575 58.200 0.030 0.000 0.919 134 S CB -1.268 61.937 63.200 0.007 0.000 0.778 134 S HN -0.045 nan 8.310 nan 0.000 0.523 135 V N 2.357 122.295 119.914 0.040 0.000 2.407 135 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 135 V C 2.786 178.934 176.094 0.090 0.000 1.041 135 V CA 1.591 63.930 62.300 0.065 0.000 1.040 135 V CB -0.679 31.160 31.823 0.027 0.000 0.671 135 V HN 0.437 nan 8.190 nan 0.000 0.455 136 R N 0.490 121.018 120.500 0.047 0.000 2.148 136 R HA -0.169 4.171 4.340 -0.000 0.000 0.227 136 R C 2.285 178.604 176.300 0.033 0.000 1.103 136 R CA 1.388 57.504 56.100 0.026 0.000 0.983 136 R CB -0.242 30.064 30.300 0.009 0.000 0.874 136 R HN 0.354 nan 8.270 nan 0.000 0.451 137 K N 0.040 120.474 120.400 0.056 0.000 2.186 137 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 137 K C 1.731 178.382 176.600 0.085 0.000 1.052 137 K CA 0.873 57.193 56.287 0.054 0.000 0.965 137 K CB -0.250 32.281 32.500 0.051 0.000 0.746 137 K HN 0.079 nan 8.250 nan 0.000 0.457 138 Y N 0.581 120.874 120.300 -0.012 0.000 2.163 138 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 138 Y C 1.951 177.844 175.900 -0.012 0.000 1.136 138 Y CA 1.754 59.849 58.100 -0.008 0.000 1.147 138 Y CB -0.661 37.796 38.460 -0.005 0.000 0.987 138 Y HN 0.105 nan 8.280 nan 0.000 0.509 139 A N 0.402 123.231 122.820 0.015 0.000 2.024 139 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 139 A C 2.363 179.884 177.584 -0.106 0.000 1.164 139 A CA 1.791 53.775 52.037 -0.088 0.000 0.643 139 A CB -0.739 18.234 19.000 -0.044 0.000 0.806 139 A HN 0.561 nan 8.150 nan 0.000 0.451 140 R N 0.225 120.685 120.500 -0.066 0.000 2.052 140 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 140 R C 2.232 178.490 176.300 -0.070 0.000 1.145 140 R CA 1.385 57.452 56.100 -0.056 0.000 0.952 140 R CB -0.377 29.907 30.300 -0.027 0.000 0.847 140 R HN 0.752 nan 8.270 nan 0.000 0.431 141 E N 0.653 120.809 120.200 -0.073 0.000 2.171 141 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 141 E C 1.121 177.659 176.600 -0.103 0.000 0.997 141 E CA 1.393 57.750 56.400 -0.073 0.000 0.810 141 E CB -0.107 29.559 29.700 -0.055 0.000 0.738 141 E HN 0.316 nan 8.360 nan 0.000 0.467 142 K N -0.210 120.089 120.400 -0.168 0.000 2.374 142 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 142 K C 0.709 177.245 176.600 -0.106 0.000 1.023 142 K CA 0.378 56.561 56.287 -0.173 0.000 1.103 142 K CB 0.912 33.218 32.500 -0.322 0.000 0.848 142 K HN 0.320 nan 8.250 nan 0.000 0.528 143 G N 1.600 110.348 108.800 -0.086 0.000 2.160 143 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 143 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 143 G C 0.055 174.929 174.900 -0.043 0.000 1.022 143 G CA -0.001 45.069 45.100 -0.050 0.000 0.741 143 G HN 0.104 nan 8.290 nan 0.000 0.508 144 V N -0.108 119.757 119.914 -0.080 0.000 2.743 144 V HA 0.575 4.695 4.120 -0.000 0.000 0.301 144 V C 0.256 176.256 176.094 -0.157 0.000 1.057 144 V CA -0.504 61.725 62.300 -0.119 0.000 1.006 144 V CB 1.912 33.632 31.823 -0.172 0.000 1.024 144 V HN 0.301 nan 8.190 nan 0.000 0.473 145 D N 2.219 122.485 120.400 -0.223 0.000 2.412 145 D HA 0.330 4.970 4.640 -0.000 0.000 0.224 145 D C 0.959 177.101 176.300 -0.263 0.000 1.093 145 D CA -0.377 53.512 54.000 -0.186 0.000 0.850 145 D CB 0.904 41.634 40.800 -0.116 0.000 1.046 145 D HN 0.319 nan 8.370 nan 0.000 0.507 146 I N 3.211 123.672 120.570 -0.182 0.000 2.423 146 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 146 I C 2.024 178.062 176.117 -0.132 0.000 1.151 146 I CA 0.837 62.041 61.300 -0.160 0.000 1.421 146 I CB -0.157 37.790 38.000 -0.088 0.000 1.079 146 I HN 0.455 nan 8.210 nan 0.000 0.431 147 R N -0.094 120.345 120.500 -0.103 0.000 2.193 147 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 147 R C 1.951 178.211 176.300 -0.067 0.000 1.110 147 R CA 0.970 57.030 56.100 -0.067 0.000 0.988 147 R CB -0.047 30.227 30.300 -0.044 0.000 0.871 147 R HN 0.209 nan 8.270 nan 0.000 0.458 148 L N -0.187 120.962 121.223 -0.122 0.000 2.249 148 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 148 L C 0.476 177.295 176.870 -0.084 0.000 1.090 148 L CA 0.905 55.694 54.840 -0.084 0.000 0.802 148 L CB 0.001 42.001 42.059 -0.099 0.000 0.947 148 L HN -0.159 nan 8.230 nan 0.000 0.453 149 V N 0.795 120.566 119.914 -0.238 0.000 2.555 149 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 149 V C 0.762 176.851 176.094 -0.007 0.000 1.044 149 V CA -0.263 61.955 62.300 -0.137 0.000 1.026 149 V CB 0.415 32.097 31.823 -0.234 0.000 0.981 149 V HN 0.406 nan 8.190 nan 0.000 0.480 150 Q N 3.477 123.316 119.800 0.064 0.000 2.314 150 Q HA 0.576 4.916 4.340 -0.000 0.000 0.257 150 Q C 0.425 176.449 176.000 0.039 0.000 0.975 150 Q CA -0.055 55.778 55.803 0.050 0.000 0.933 150 Q CB 1.060 29.837 28.738 0.064 0.000 1.195 150 Q HN 1.123 nan 8.270 nan 0.000 0.426 151 G N 0.930 109.742 108.800 0.021 0.000 2.403 151 G HA2 0.395 4.355 3.960 -0.000 0.000 0.259 151 G HA3 0.395 4.355 3.960 -0.000 0.000 0.259 151 G C 0.864 175.775 174.900 0.018 0.000 1.244 151 G CA 0.379 45.489 45.100 0.017 0.000 0.849 151 G HN 1.075 nan 8.290 nan 0.000 0.532 152 T N -0.141 114.424 114.554 0.018 0.000 3.092 152 T HA 0.386 4.736 4.350 -0.000 0.000 0.258 152 T C 1.091 175.796 174.700 0.009 0.000 1.031 152 T CA 0.171 62.280 62.100 0.015 0.000 0.925 152 T CB 0.546 69.425 68.868 0.019 0.000 1.036 152 T HN 0.631 nan 8.240 nan 0.000 0.544 153 G N 0.680 109.484 108.800 0.006 0.000 2.522 153 G HA2 0.541 4.501 3.960 -0.000 0.000 0.304 153 G HA3 0.541 4.501 3.960 -0.000 0.000 0.304 153 G C -0.043 174.858 174.900 0.002 0.000 1.210 153 G CA -0.710 44.391 45.100 0.003 0.000 0.960 153 G HN 0.636 nan 8.290 nan 0.000 0.497 154 K N 0.009 120.409 120.400 0.000 0.000 2.491 154 K HA 0.133 4.453 4.320 -0.000 0.000 0.279 154 K C 0.890 177.490 176.600 0.001 0.000 1.026 154 K CA 0.656 56.943 56.287 0.000 0.000 1.070 154 K CB -0.621 31.879 32.500 -0.001 0.000 0.887 154 K HN 0.851 nan 8.250 nan 0.000 0.481 155 N N 0.256 118.957 118.700 0.001 0.000 2.741 155 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 155 N C 0.963 176.474 175.510 0.002 0.000 1.115 155 N CA 2.651 55.702 53.050 0.001 0.000 0.724 155 N CB -1.498 36.989 38.487 0.000 0.000 1.090 155 N HN 1.931 nan 8.380 nan 0.000 0.558 156 G N -0.993 107.808 108.800 0.003 0.000 2.157 156 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.239 156 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.239 156 G C 0.086 174.988 174.900 0.002 0.000 0.982 156 G CA 0.269 45.371 45.100 0.004 0.000 0.650 156 G HN 0.680 nan 8.290 nan 0.000 0.527 157 R N 0.238 120.739 120.500 0.001 0.000 2.640 157 R HA 0.352 4.692 4.340 -0.000 0.000 0.270 157 R C 0.238 176.539 176.300 0.001 0.000 1.024 157 R CA 0.127 56.227 56.100 -0.000 0.000 1.085 157 R CB 0.359 30.658 30.300 -0.001 0.000 0.963 157 R HN 0.095 nan 8.270 nan 0.000 0.426 158 V N 6.795 126.709 119.914 -0.001 0.000 2.407 158 V HA 0.260 4.380 4.120 -0.000 0.000 0.278 158 V C 0.318 176.414 176.094 0.005 0.000 1.037 158 V CA -0.400 61.901 62.300 0.002 0.000 0.900 158 V CB 1.187 33.006 31.823 -0.008 0.000 0.983 158 V HN 0.621 nan 8.190 nan 0.000 0.459 159 L N 3.790 125.019 121.223 0.009 0.000 2.334 159 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 159 L C 1.472 178.344 176.870 0.003 0.000 1.018 159 L CA -0.765 54.075 54.840 0.001 0.000 0.811 159 L CB 1.311 43.369 42.059 -0.002 0.000 1.271 159 L HN 0.623 nan 8.230 nan 0.000 0.443 160 K N 1.437 121.814 120.400 -0.038 0.000 2.059 160 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 160 K C 1.537 178.104 176.600 -0.055 0.000 1.050 160 K CA 2.228 58.450 56.287 -0.108 0.000 0.927 160 K CB -0.006 32.360 32.500 -0.225 0.000 0.714 160 K HN 0.661 nan 8.250 nan 0.000 0.447 161 E N -0.026 120.159 120.200 -0.025 0.000 2.489 161 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 161 E C 0.461 177.100 176.600 0.065 0.000 1.057 161 E CA 0.646 57.059 56.400 0.021 0.000 0.866 161 E CB 0.021 29.721 29.700 0.000 0.000 0.916 161 E HN 0.384 nan 8.360 nan 0.000 0.500 162 D N 0.990 121.431 120.400 0.067 0.000 2.194 162 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 162 D C 1.856 178.243 176.300 0.145 0.000 0.964 162 D CA 0.485 54.540 54.000 0.092 0.000 0.846 162 D CB 0.228 41.065 40.800 0.062 0.000 0.962 162 D HN 0.224 nan 8.370 nan 0.000 0.490 163 I N 1.206 121.869 120.570 0.155 0.000 2.353 163 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 163 I C 1.651 177.931 176.117 0.271 0.000 1.119 163 I CA 1.028 62.448 61.300 0.201 0.000 1.417 163 I CB -0.849 37.319 38.000 0.280 0.000 1.078 163 I HN -0.094 nan 8.210 nan 0.000 0.421 164 D N 1.410 121.965 120.400 0.260 0.000 2.123 164 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 164 D C 2.318 178.709 176.300 0.153 0.000 0.976 164 D CA 1.485 55.615 54.000 0.216 0.000 0.831 164 D CB 0.056 40.962 40.800 0.176 0.000 0.974 164 D HN 0.263 nan 8.370 nan 0.000 0.469 165 A N 0.472 123.373 122.820 0.135 0.000 1.933 165 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 165 A C 2.076 179.728 177.584 0.114 0.000 1.175 165 A CA 0.935 53.033 52.037 0.101 0.000 0.628 165 A CB -0.968 18.084 19.000 0.088 0.000 0.814 165 A HN 0.248 nan 8.150 nan 0.000 0.444 166 F N 0.312 120.282 119.950 0.034 0.000 2.134 166 F HA -0.056 4.471 4.527 0.000 0.000 0.299 166 F C 1.713 177.523 175.800 0.017 0.000 1.097 166 F CA 1.496 59.511 58.000 0.024 0.000 1.264 166 F CB -0.097 38.918 39.000 0.025 0.000 1.001 166 F HN 0.116 nan 8.300 nan 0.000 0.479 167 L N -0.113 121.232 121.223 0.203 0.000 2.552 167 L HA 0.060 4.400 4.340 -0.000 0.000 0.227 167 L C 1.127 177.997 176.870 0.001 0.000 1.146 167 L CA 0.417 55.314 54.840 0.095 0.000 0.858 167 L CB -0.664 41.470 42.059 0.126 0.000 0.969 167 L HN 0.181 nan 8.230 nan 0.000 0.451 168 A N -0.012 122.800 122.820 -0.013 0.000 3.249 168 A HA 0.561 4.881 4.320 -0.000 0.000 0.297 168 A C 1.050 178.591 177.584 -0.071 0.000 1.302 168 A CA 0.256 52.277 52.037 -0.027 0.000 1.074 168 A CB -0.466 18.537 19.000 0.006 0.000 1.132 168 A HN 0.430 nan 8.150 nan 0.000 0.575 169 G N 0.204 108.930 108.800 -0.123 0.000 2.559 169 G HA2 0.258 4.218 3.960 -0.000 0.000 0.282 169 G HA3 0.258 4.218 3.960 -0.000 0.000 0.282 169 G C 0.805 175.581 174.900 -0.207 0.000 1.177 169 G CA 0.177 45.190 45.100 -0.145 0.000 0.960 169 G HN 2.413 nan 8.290 nan 0.000 0.540 170 G N 0.000 108.715 108.800 -0.142 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 nan 45.100 nan 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925