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 3l32_1_A DATA FIRST_RESID 90 DATA SEQUENCE NLLFQSYLDN VGVQIVRQMR SGERFLKIWS QTVEEIVSYV TVNF 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 90 N HA 0.000 nan 4.740 nan 0.000 0.220 90 N C 0.000 175.618 175.510 0.180 0.000 1.280 90 N CA 0.000 53.169 53.050 0.199 0.000 0.885 90 N CB 0.000 38.693 38.487 0.343 0.000 1.341 91 L N 3.841 125.144 121.223 0.134 0.000 2.093 91 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 91 L C 1.768 178.725 176.870 0.146 0.000 1.085 91 L CA 1.623 56.529 54.840 0.111 0.000 0.755 91 L CB -0.419 41.689 42.059 0.082 0.000 0.904 91 L HN 0.650 nan 8.230 nan 0.000 0.435 92 L N -1.548 119.786 121.223 0.185 0.000 2.093 92 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 92 L C 2.224 179.289 176.870 0.324 0.000 1.085 92 L CA 1.683 56.666 54.840 0.239 0.000 0.755 92 L CB -0.791 41.408 42.059 0.234 0.000 0.904 92 L HN 0.348 nan 8.230 nan 0.000 0.435 93 F N -0.058 119.958 119.950 0.110 0.000 2.234 93 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 93 F C 2.559 178.327 175.800 -0.054 0.000 1.089 93 F CA 1.681 59.604 58.000 -0.128 0.000 1.343 93 F CB -0.635 38.370 39.000 0.008 0.000 1.040 93 F HN 0.290 nan 8.300 nan 0.000 0.498 94 Q N -0.241 119.570 119.800 0.018 0.000 2.096 94 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 94 Q C 2.195 178.180 176.000 -0.025 0.000 0.982 94 Q CA 2.149 57.900 55.803 -0.087 0.000 0.850 94 Q CB -0.118 28.614 28.738 -0.010 0.000 0.901 94 Q HN 0.360 nan 8.270 nan 0.000 0.422 95 S N -0.248 115.489 115.700 0.063 0.000 2.368 95 S HA -0.177 4.292 4.470 -0.000 0.000 0.225 95 S C 1.491 176.151 174.600 0.099 0.000 1.030 95 S CA 1.245 59.493 58.200 0.079 0.000 0.999 95 S CB -0.517 62.752 63.200 0.114 0.000 0.844 95 S HN 0.529 nan 8.310 nan 0.000 0.459 96 Y N 2.134 122.426 120.300 -0.013 0.000 2.145 96 Y HA -0.087 4.463 4.550 -0.001 0.000 0.286 96 Y C 1.910 177.761 175.900 -0.081 0.000 1.145 96 Y CA 1.365 59.455 58.100 -0.017 0.000 1.148 96 Y CB -0.370 38.052 38.460 -0.063 0.000 0.981 96 Y HN 0.130 nan 8.280 nan 0.000 0.507 97 L N -0.235 120.968 121.223 -0.032 0.000 2.141 97 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 97 L C 1.960 178.769 176.870 -0.102 0.000 1.094 97 L CA 1.257 56.016 54.840 -0.135 0.000 0.763 97 L CB -0.537 41.355 42.059 -0.278 0.000 0.908 97 L HN 0.205 nan 8.230 nan 0.000 0.437 98 D N -0.288 120.067 120.400 -0.074 0.000 2.144 98 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 98 D C 1.968 178.235 176.300 -0.056 0.000 0.984 98 D CA 0.897 54.868 54.000 -0.048 0.000 0.834 98 D CB -0.272 40.513 40.800 -0.026 0.000 0.955 98 D HN 0.265 nan 8.370 nan 0.000 0.465 99 N N 0.840 119.489 118.700 -0.086 0.000 2.120 99 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 99 N C 1.890 177.318 175.510 -0.137 0.000 1.024 99 N CA 0.740 53.724 53.050 -0.111 0.000 0.852 99 N CB -0.048 38.351 38.487 -0.146 0.000 1.003 99 N HN -0.010 nan 8.380 nan 0.000 0.424 100 V N 0.985 120.780 119.914 -0.198 0.000 2.392 100 V HA -0.171 3.948 4.120 -0.000 0.000 0.249 100 V C 2.524 178.600 176.094 -0.029 0.000 1.059 100 V CA 1.943 64.157 62.300 -0.143 0.000 1.051 100 V CB -1.185 30.546 31.823 -0.153 0.000 0.658 100 V HN 0.451 nan 8.190 nan 0.000 0.455 101 G N -0.336 108.461 108.800 -0.004 0.000 2.422 101 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.218 101 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.218 101 G C 1.634 176.553 174.900 0.031 0.000 1.146 101 G CA 1.221 46.347 45.100 0.043 0.000 0.769 101 G HN 0.414 nan 8.290 nan 0.000 0.547 102 V N 0.466 120.380 119.914 0.000 0.000 2.427 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 102 V C 2.858 178.955 176.094 0.004 0.000 1.051 102 V CA 2.061 64.362 62.300 0.002 0.000 1.048 102 V CB -0.583 31.234 31.823 -0.010 0.000 0.666 102 V HN 0.429 nan 8.190 nan 0.000 0.456 103 Q N -0.301 119.492 119.800 -0.012 0.000 2.096 103 Q HA -0.187 4.152 4.340 -0.000 0.000 0.204 103 Q C 2.274 178.284 176.000 0.016 0.000 0.982 103 Q CA 1.930 57.726 55.803 -0.012 0.000 0.850 103 Q CB -0.273 28.441 28.738 -0.041 0.000 0.901 103 Q HN 0.572 nan 8.270 nan 0.000 0.422 104 I N -0.090 120.510 120.570 0.049 0.000 2.179 104 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 104 I C 2.245 178.423 176.117 0.102 0.000 1.088 104 I CA 0.847 62.207 61.300 0.100 0.000 1.357 104 I CB -0.311 37.810 38.000 0.202 0.000 1.051 104 I HN 0.046 nan 8.210 nan 0.000 0.409 105 V N 0.899 120.864 119.914 0.085 0.000 2.282 105 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 105 V C 2.573 178.697 176.094 0.049 0.000 1.057 105 V CA 1.990 64.329 62.300 0.066 0.000 1.032 105 V CB -0.767 31.079 31.823 0.040 0.000 0.645 105 V HN 0.380 nan 8.190 nan 0.000 0.447 106 R N -0.658 119.863 120.500 0.035 0.000 2.092 106 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 106 R C 2.399 178.714 176.300 0.026 0.000 1.119 106 R CA 1.092 57.206 56.100 0.024 0.000 0.970 106 R CB -0.277 30.030 30.300 0.013 0.000 0.864 106 R HN 0.500 nan 8.270 nan 0.000 0.440 107 Q N 0.214 120.032 119.800 0.029 0.000 2.224 107 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 107 Q C 2.028 178.054 176.000 0.043 0.000 0.970 107 Q CA 1.252 57.071 55.803 0.027 0.000 0.865 107 Q CB -0.082 28.663 28.738 0.013 0.000 0.922 107 Q HN 0.436 nan 8.270 nan 0.000 0.445 108 M N -0.107 119.534 119.600 0.069 0.000 2.159 108 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 108 M C 1.928 178.262 176.300 0.056 0.000 1.063 108 M CA 1.418 56.771 55.300 0.089 0.000 1.110 108 M CB -0.217 32.459 32.600 0.126 0.000 1.374 108 M HN 0.073 nan 8.290 nan 0.000 0.411 109 R N -0.039 120.486 120.500 0.042 0.000 2.280 109 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 109 R C 2.122 178.436 176.300 0.024 0.000 1.043 109 R CA 1.311 57.428 56.100 0.029 0.000 1.006 109 R CB -0.262 30.052 30.300 0.023 0.000 0.885 109 R HN 0.412 nan 8.270 nan 0.000 0.467 110 S N -0.965 114.750 115.700 0.024 0.000 2.593 110 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 110 S C 1.339 175.951 174.600 0.020 0.000 0.966 110 S CA 0.385 58.596 58.200 0.019 0.000 0.914 110 S CB 0.660 63.869 63.200 0.015 0.000 0.776 110 S HN 0.439 nan 8.310 nan 0.000 0.523 111 G N 0.338 109.154 108.800 0.027 0.000 2.157 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 111 G C -0.181 174.737 174.900 0.031 0.000 0.979 111 G CA 0.166 45.282 45.100 0.028 0.000 0.650 111 G HN 0.667 nan 8.290 nan 0.000 0.529 112 E N 0.375 120.595 120.200 0.033 0.000 2.366 112 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 112 E C 0.896 177.527 176.600 0.052 0.000 1.051 112 E CA -0.788 55.631 56.400 0.032 0.000 0.884 112 E CB 0.353 30.064 29.700 0.018 0.000 1.006 112 E HN 0.391 nan 8.360 nan 0.000 0.417 113 R N 3.742 124.271 120.500 0.048 0.000 2.489 113 R HA -0.004 4.336 4.340 -0.000 0.000 0.287 113 R C 0.808 177.161 176.300 0.088 0.000 1.053 113 R CA -0.024 56.121 56.100 0.075 0.000 1.036 113 R CB 0.093 30.427 30.300 0.056 0.000 0.966 113 R HN 0.743 nan 8.270 nan 0.000 0.432 114 F N 4.619 124.590 119.950 0.035 0.000 2.091 114 F HA -0.244 4.283 4.527 0.000 0.000 0.299 114 F C 1.297 177.159 175.800 0.103 0.000 1.103 114 F CA 1.732 59.763 58.000 0.051 0.000 1.228 114 F CB 0.005 39.009 39.000 0.006 0.000 0.984 114 F HN 0.563 nan 8.300 nan 0.000 0.477 115 L N 0.140 121.403 121.223 0.067 0.000 2.201 115 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 115 L C 2.618 179.484 176.870 -0.007 0.000 1.105 115 L CA 1.063 55.923 54.840 0.034 0.000 0.775 115 L CB -0.706 41.434 42.059 0.134 0.000 0.913 115 L HN 0.117 nan 8.230 nan 0.000 0.440 116 K N 1.198 121.586 120.400 -0.020 0.000 2.026 116 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 116 K C 2.021 178.577 176.600 -0.074 0.000 1.048 116 K CA 1.566 57.836 56.287 -0.029 0.000 0.929 116 K CB -0.162 32.331 32.500 -0.012 0.000 0.713 116 K HN 0.267 nan 8.250 nan 0.000 0.439 117 I N 0.036 120.532 120.570 -0.125 0.000 2.226 117 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 117 I C 2.461 178.476 176.117 -0.170 0.000 1.100 117 I CA 1.249 62.464 61.300 -0.141 0.000 1.374 117 I CB -0.400 37.507 38.000 -0.154 0.000 1.057 117 I HN 0.420 nan 8.210 nan 0.000 0.413 118 W N 2.068 123.054 121.300 -0.524 0.000 2.335 118 W HA -0.293 4.368 4.660 0.000 0.000 0.311 118 W C 2.828 179.232 176.519 -0.193 0.000 1.213 118 W CA 1.982 59.067 57.345 -0.433 0.000 1.274 118 W CB -0.140 28.983 29.460 -0.561 0.000 1.148 118 W HN 0.322 nan 8.180 nan 0.000 0.498 119 S N 0.499 116.126 115.700 -0.123 0.000 2.399 119 S HA -0.284 4.186 4.470 -0.000 0.000 0.231 119 S C 1.615 176.088 174.600 -0.210 0.000 1.022 119 S CA 1.622 59.721 58.200 -0.168 0.000 0.983 119 S CB -0.788 62.386 63.200 -0.043 0.000 0.803 119 S HN 0.512 nan 8.310 nan 0.000 0.480 120 Q N 1.008 120.703 119.800 -0.175 0.000 2.083 120 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 120 Q C 2.603 178.485 176.000 -0.196 0.000 0.969 120 Q CA 1.743 57.457 55.803 -0.150 0.000 0.838 120 Q CB -0.605 28.072 28.738 -0.102 0.000 0.900 120 Q HN 0.921 nan 8.270 nan 0.000 0.436 121 T N -1.030 113.361 114.554 -0.271 0.000 2.951 121 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 121 T C 2.057 176.510 174.700 -0.411 0.000 1.073 121 T CA 0.996 62.921 62.100 -0.292 0.000 1.134 121 T CB -0.664 68.043 68.868 -0.268 0.000 0.884 121 T HN 0.239 nan 8.240 nan 0.000 0.479 122 V N 0.328 119.856 119.914 -0.643 0.000 2.594 122 V HA -0.120 4.000 4.120 -0.000 0.000 0.253 122 V C 2.434 178.390 176.094 -0.231 0.000 1.069 122 V CA 1.595 63.560 62.300 -0.557 0.000 1.082 122 V CB -0.791 30.650 31.823 -0.637 0.000 0.680 122 V HN 0.295 nan 8.190 nan 0.000 0.469 123 E N 0.869 120.968 120.200 -0.168 0.000 2.153 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 123 E C 2.212 178.813 176.600 0.001 0.000 0.988 123 E CA 1.777 58.137 56.400 -0.067 0.000 0.811 123 E CB -0.200 29.467 29.700 -0.055 0.000 0.746 123 E HN 0.822 nan 8.360 nan 0.000 0.466 124 E N 0.420 120.629 120.200 0.015 0.000 2.106 124 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 124 E C 2.250 179.031 176.600 0.303 0.000 0.984 124 E CA 0.665 57.162 56.400 0.161 0.000 0.806 124 E CB -0.083 29.688 29.700 0.118 0.000 0.750 124 E HN 0.262 nan 8.360 nan 0.000 0.458 125 I N 0.537 121.228 120.570 0.201 0.000 2.233 125 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 125 I C 2.335 178.577 176.117 0.208 0.000 1.093 125 I CA 0.668 62.141 61.300 0.289 0.000 1.380 125 I CB -0.146 37.948 38.000 0.156 0.000 1.067 125 I HN -0.027 nan 8.210 nan 0.000 0.413 126 V N 0.214 120.185 119.914 0.095 0.000 2.407 126 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 126 V C 2.526 178.659 176.094 0.065 0.000 1.055 126 V CA 2.006 64.343 62.300 0.062 0.000 1.049 126 V CB -0.464 31.370 31.823 0.018 0.000 0.662 126 V HN 0.366 nan 8.190 nan 0.000 0.455 127 S N -1.327 114.420 115.700 0.080 0.000 2.368 127 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 127 S C 1.817 176.433 174.600 0.027 0.000 1.029 127 S CA 1.725 59.956 58.200 0.053 0.000 0.988 127 S CB -0.427 62.814 63.200 0.068 0.000 0.838 127 S HN 0.711 nan 8.310 nan 0.000 0.462 128 Y N 2.277 122.533 120.300 -0.073 0.000 2.145 128 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 128 Y C 2.226 178.007 175.900 -0.198 0.000 1.145 128 Y CA 1.405 59.353 58.100 -0.254 0.000 1.148 128 Y CB -0.441 37.706 38.460 -0.523 0.000 0.981 128 Y HN 0.014 nan 8.280 nan 0.000 0.507 129 V N -0.275 119.704 119.914 0.109 0.000 2.407 129 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 129 V C 2.245 178.367 176.094 0.047 0.000 1.055 129 V CA 2.334 64.691 62.300 0.095 0.000 1.049 129 V CB -1.139 30.671 31.823 -0.022 0.000 0.662 129 V HN 0.513 nan 8.190 nan 0.000 0.455 130 T N 0.095 114.643 114.554 -0.009 0.000 2.665 130 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 130 T C 1.904 176.552 174.700 -0.088 0.000 1.035 130 T CA 1.919 63.999 62.100 -0.034 0.000 1.151 130 T CB -0.294 68.557 68.868 -0.030 0.000 0.862 130 T HN 0.311 nan 8.240 nan 0.000 0.438 131 V N 2.031 121.844 119.914 -0.168 0.000 2.379 131 V HA -0.074 4.045 4.120 -0.000 0.000 0.245 131 V C 2.141 178.056 176.094 -0.300 0.000 1.044 131 V CA 1.423 63.581 62.300 -0.236 0.000 1.036 131 V CB -0.367 31.261 31.823 -0.326 0.000 0.664 131 V HN 0.524 nan 8.190 nan 0.000 0.453 132 N N -1.798 116.658 118.700 -0.406 0.000 2.368 132 N HA 0.187 4.927 4.740 -0.000 0.000 0.178 132 N C 0.075 175.197 175.510 -0.646 0.000 1.076 132 N CA 0.381 53.084 53.050 -0.578 0.000 0.889 132 N CB 0.775 38.734 38.487 -0.880 0.000 1.040 132 N HN 0.374 nan 8.380 nan 0.000 0.463 133 F N 0.000 119.831 119.950 -0.198 0.000 0.000 133 F HA 0.000 4.527 4.527 -0.001 0.000 0.000 133 F CA 0.000 57.924 58.000 -0.127 0.000 0.000 133 F CB 0.000 38.928 39.000 -0.120 0.000 0.000 133 F HN 0.000 nan 8.300 nan 0.000 0.000