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 1ard_1_A DATA FIRST_RESID 102 DATA SEQUENCE RSFVCEVCTR AFARQEHLKR HYRSHTNEK 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 102 R HA 0.000 4.279 4.340 -0.102 0.000 0.208 102 R C 0.000 176.208 176.300 -0.153 0.000 0.893 102 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 102 R CB 0.000 30.258 30.300 -0.069 0.000 0.687 103 S N 0.693 116.306 115.700 -0.145 0.000 2.572 103 S HA 0.229 4.469 4.470 -0.383 0.000 0.274 103 S C -1.716 172.830 174.600 -0.090 0.000 1.150 103 S CA -0.533 57.557 58.200 -0.183 0.000 0.944 103 S CB 2.123 65.300 63.200 -0.038 0.000 1.071 103 S HN -0.584 7.668 8.310 -0.097 0.000 0.479 104 F N 2.229 122.215 119.950 0.059 0.000 2.406 104 F HA -0.254 4.325 4.527 0.088 0.000 0.388 104 F C -0.605 175.251 175.800 0.095 0.000 0.948 104 F CA 1.165 59.223 58.000 0.097 0.000 1.182 104 F CB -0.234 38.849 39.000 0.139 0.000 0.890 104 F HN 0.262 7.890 8.300 -1.119 0.000 0.570 105 V N 1.288 121.355 119.914 0.256 0.000 2.612 105 V HA 0.330 4.668 4.120 0.100 -0.157 0.301 105 V C -0.991 175.209 176.094 0.176 0.000 1.059 105 V CA -1.785 60.600 62.300 0.143 0.000 0.886 105 V CB 2.916 34.770 31.823 0.051 0.000 1.007 105 V HN 0.114 8.467 8.190 0.271 0.000 0.426 106 C N 9.437 128.837 119.300 0.167 0.000 2.698 106 C HA -0.177 4.409 4.460 0.210 0.000 0.394 106 C C 1.323 176.368 174.990 0.093 0.000 1.358 106 C CA 1.210 60.323 59.018 0.159 0.000 1.428 106 C CB -1.352 26.511 27.740 0.204 0.000 2.259 106 C HN 1.201 9.408 8.230 0.121 0.096 0.614 107 E N 7.536 127.815 120.200 0.130 0.000 2.393 107 E HA -0.303 4.090 4.350 0.072 0.000 0.201 107 E C 0.001 176.621 176.600 0.034 0.000 1.025 107 E CA 2.243 58.700 56.400 0.095 0.000 0.856 107 E CB -0.924 28.859 29.700 0.138 0.000 0.771 107 E HN 0.486 8.972 8.360 0.210 0.000 0.526 108 V N -0.487 119.408 119.914 -0.033 0.000 2.284 108 V HA -0.290 3.752 4.120 -0.131 0.000 0.236 108 V C 1.349 177.382 176.094 -0.101 0.000 1.044 108 V CA 3.301 65.493 62.300 -0.181 0.000 1.019 108 V CB 0.652 32.100 31.823 -0.625 0.000 0.657 108 V HN -0.514 7.567 8.190 -0.037 0.086 0.465 109 C N -5.089 114.220 119.300 0.014 0.000 2.673 109 C HA 0.436 4.912 4.460 0.028 0.000 0.274 109 C C -0.014 174.991 174.990 0.026 0.000 1.276 109 C CA -1.664 57.398 59.018 0.074 0.000 1.701 109 C CB -0.332 27.544 27.740 0.227 0.000 1.836 109 C HN 0.195 8.505 8.230 0.134 0.000 0.596 110 T N 0.297 114.860 114.554 0.015 0.000 3.946 110 T HA -0.557 3.811 4.350 0.010 -0.013 0.356 110 T C -1.121 173.538 174.700 -0.068 0.000 0.758 110 T CA 1.362 63.456 62.100 -0.010 0.000 1.911 110 T CB -2.287 66.573 68.868 -0.013 0.000 1.835 110 T HN 0.567 8.754 8.240 0.024 0.067 0.807 111 R N -0.232 120.203 120.500 -0.109 0.000 2.312 111 R HA 0.091 4.248 4.340 -0.304 0.000 0.311 111 R C -1.318 174.709 176.300 -0.455 0.000 1.004 111 R CA -0.714 55.178 56.100 -0.347 0.000 0.902 111 R CB 1.995 31.989 30.300 -0.510 0.000 1.073 111 R HN -0.611 7.641 8.270 -0.031 -0.000 0.457 112 A N 4.307 126.815 122.820 -0.519 0.000 2.305 112 A HA 0.916 5.400 4.320 -0.126 -0.240 0.322 112 A C -0.935 176.303 177.584 -0.577 0.000 1.187 112 A CA -1.278 50.556 52.037 -0.339 0.000 0.825 112 A CB 1.970 20.877 19.000 -0.155 0.000 1.164 112 A HN 0.359 8.229 8.150 -0.468 0.000 0.498 113 F N 2.142 122.144 119.950 0.088 0.000 2.603 113 F HA 0.178 4.751 4.527 0.077 0.000 0.317 113 F C -0.424 175.440 175.800 0.105 0.000 1.066 113 F CA -1.115 56.939 58.000 0.090 0.000 0.941 113 F CB 3.399 42.454 39.000 0.091 0.000 1.291 113 F HN -0.230 8.228 8.300 0.264 0.000 0.472 114 A N -0.129 122.835 122.820 0.240 0.000 2.119 114 A HA -0.018 4.391 4.320 0.148 0.000 0.216 114 A C -0.114 177.510 177.584 0.065 0.000 1.152 114 A CA 0.702 52.816 52.037 0.127 0.000 0.708 114 A CB 0.656 19.701 19.000 0.074 0.000 0.805 114 A HN 0.447 8.763 8.150 0.277 0.000 0.460 115 R N -3.263 117.172 120.500 -0.108 0.000 2.807 115 R HA 0.382 4.645 4.340 -0.129 0.000 0.276 115 R C -0.130 175.964 176.300 -0.345 0.000 0.979 115 R CA -1.782 54.138 56.100 -0.299 0.000 0.928 115 R CB 2.245 32.137 30.300 -0.681 0.000 1.191 115 R HN -0.284 7.896 8.270 -0.100 0.030 0.471 116 Q N 1.634 121.106 119.800 -0.547 0.000 2.049 116 Q HA -0.294 3.479 4.340 -0.946 0.000 0.198 116 Q C 1.402 177.192 176.000 -0.350 0.000 0.971 116 Q CA 3.494 58.843 55.803 -0.756 0.000 0.833 116 Q CB -0.336 27.830 28.738 -0.953 0.000 0.896 116 Q HN 0.767 8.763 8.270 -0.457 0.000 0.434 117 E N -0.807 119.246 120.200 -0.244 0.000 2.114 117 E HA -0.403 3.885 4.350 -0.103 0.000 0.199 117 E C 2.226 178.790 176.600 -0.059 0.000 1.008 117 E CA 3.064 59.401 56.400 -0.105 0.000 0.810 117 E CB -1.355 28.323 29.700 -0.036 0.000 0.739 117 E HN 0.591 8.796 8.360 -0.259 0.000 0.456 118 H N -1.168 117.722 119.070 -0.299 0.000 2.319 118 H HA -0.303 4.024 4.556 -0.382 0.000 0.297 118 H C 2.536 177.440 175.328 -0.707 0.000 1.097 118 H CA 1.799 57.532 56.048 -0.526 0.000 1.285 118 H CB -0.113 29.266 29.762 -0.638 0.000 1.368 118 H HN -0.046 8.170 8.280 -0.110 -0.003 0.495 119 L N -0.227 120.727 121.223 -0.449 0.000 1.961 119 L HA -0.266 3.885 4.340 -0.314 0.000 0.210 119 L C 1.211 178.135 176.870 0.089 0.000 1.072 119 L CA 2.961 57.707 54.840 -0.157 0.000 0.749 119 L CB -0.767 41.369 42.059 0.128 0.000 0.889 119 L HN -0.202 7.754 8.230 -0.318 0.083 0.432 120 K N -0.689 119.750 120.400 0.066 0.000 2.001 120 K HA -0.498 3.960 4.320 0.230 0.000 0.223 120 K C 2.212 178.863 176.600 0.085 0.000 1.055 120 K CA 3.018 59.370 56.287 0.108 0.000 0.965 120 K CB -0.529 31.972 32.500 0.003 0.000 0.730 120 K HN -0.132 8.100 8.250 -0.029 0.000 0.449 121 R N -2.814 117.683 120.500 -0.005 0.000 2.117 121 R HA -0.336 3.991 4.340 -0.022 0.000 0.243 121 R C 2.664 178.936 176.300 -0.047 0.000 1.143 121 R CA 2.427 58.507 56.100 -0.034 0.000 0.968 121 R CB -0.515 29.744 30.300 -0.069 0.000 0.863 121 R HN 0.246 8.393 8.270 -0.034 0.102 0.444 122 H N -0.007 118.959 119.070 -0.173 0.000 2.352 122 H HA -0.260 4.160 4.556 -0.228 0.000 0.299 122 H C 2.599 177.798 175.328 -0.214 0.000 1.097 122 H CA 3.386 59.295 56.048 -0.230 0.000 1.311 122 H CB -0.081 29.492 29.762 -0.315 0.000 1.377 122 H HN 0.055 8.101 8.280 -0.031 0.215 0.504 123 Y N 0.964 121.115 120.300 -0.248 0.000 2.165 123 Y HA -0.357 4.019 4.550 -0.290 0.000 0.286 123 Y C 1.605 177.392 175.900 -0.189 0.000 1.155 123 Y CA 3.537 61.522 58.100 -0.192 0.000 1.164 123 Y CB -0.287 38.190 38.460 0.028 0.000 0.978 123 Y HN 0.453 8.650 8.280 0.189 0.196 0.513 124 R N -1.643 118.883 120.500 0.043 0.000 2.234 124 R HA -0.563 3.793 4.340 0.028 0.000 0.262 124 R C 1.624 177.901 176.300 -0.038 0.000 1.150 124 R CA 2.888 58.986 56.100 -0.003 0.000 0.981 124 R CB -1.237 29.043 30.300 -0.034 0.000 0.899 124 R HN -0.295 7.930 8.270 0.058 0.080 0.458 125 S N -1.522 114.089 115.700 -0.149 0.000 2.345 125 S HA -0.288 4.132 4.470 -0.083 0.000 0.219 125 S C 1.544 176.105 174.600 -0.064 0.000 1.031 125 S CA 2.606 60.714 58.200 -0.153 0.000 0.984 125 S CB -0.150 62.891 63.200 -0.265 0.000 0.874 125 S HN -0.568 7.586 8.310 -0.250 0.006 0.451 126 H N 0.026 119.036 119.070 -0.100 0.000 2.472 126 H HA -0.176 4.346 4.556 -0.057 0.000 0.296 126 H C 0.534 175.888 175.328 0.045 0.000 1.120 126 H CA 2.156 58.187 56.048 -0.029 0.000 1.250 126 H CB 0.081 29.834 29.762 -0.014 0.000 1.366 126 H HN -0.512 7.417 8.280 -0.482 0.061 0.524 127 T N -4.331 110.320 114.554 0.162 0.000 2.630 127 T HA 0.132 4.531 4.350 0.081 0.000 0.225 127 T C -2.207 172.521 174.700 0.047 0.000 0.897 127 T CA -0.485 61.674 62.100 0.098 0.000 1.316 127 T CB 0.993 69.924 68.868 0.105 0.000 1.743 127 T HN -0.283 7.884 8.240 0.128 0.150 0.436 128 N N -1.328 117.390 118.700 0.031 0.000 2.393 128 N HA 0.114 4.971 4.740 0.007 -0.113 0.256 128 N C -2.030 173.479 175.510 -0.000 0.000 1.449 128 N CA 0.120 53.176 53.050 0.010 0.000 0.887 128 N CB 1.383 39.874 38.487 0.006 0.000 1.374 128 N HN 0.013 8.411 8.380 0.030 0.000 0.503 129 E N -0.192 120.005 120.200 -0.004 0.000 2.130 129 E HA 0.171 4.510 4.350 -0.019 0.000 0.284 129 E C -0.603 175.981 176.600 -0.027 0.000 1.018 129 E CA -0.180 56.206 56.400 -0.023 0.000 0.817 129 E CB -0.573 29.102 29.700 -0.043 0.000 1.078 129 E HN 0.066 8.429 8.360 0.006 0.000 0.396 130 K N 0.000 120.386 120.400 -0.024 0.000 0.000 130 K HA 0.000 4.303 4.320 -0.028 0.000 0.000 130 K CA 0.000 56.273 56.287 -0.024 0.000 0.000 130 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 130 K HN 0.000 8.238 8.250 -0.021 0.000 0.000