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 2dt7_1_A DATA FIRST_RESID 70 DATA SEQUENCE GELNAISGPN EFAEFYNRLK QIKEFHRKHP NEICVPMS 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 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 70 G C 0.000 174.910 174.900 0.017 0.000 0.946 70 G CA 0.000 45.109 45.100 0.015 0.000 0.502 71 E N -2.268 117.941 120.200 0.015 0.000 4.986 71 E HA -0.231 4.127 4.350 0.013 0.000 0.189 71 E C -0.506 176.104 176.600 0.018 0.000 1.463 71 E CA 0.586 56.994 56.400 0.014 0.000 2.419 71 E CB -0.003 29.704 29.700 0.011 0.000 2.049 71 E HN 0.203 8.571 8.360 0.013 0.000 0.476 72 L N -3.055 118.177 121.223 0.016 0.000 3.267 72 L HA 0.407 4.759 4.340 0.020 0.000 0.289 72 L C 0.234 177.112 176.870 0.015 0.000 1.260 72 L CA -0.410 54.440 54.840 0.016 0.000 1.034 72 L CB -0.235 41.833 42.059 0.015 0.000 1.413 72 L HN -0.068 8.170 8.230 0.013 0.000 0.594 73 N N 2.623 121.332 118.700 0.014 0.000 2.007 73 N HA -0.302 4.444 4.740 0.011 0.000 0.197 73 N C -0.334 175.184 175.510 0.014 0.000 1.050 73 N CA 2.068 55.125 53.050 0.012 0.000 0.856 73 N CB 0.472 38.966 38.487 0.012 0.000 1.050 73 N HN 0.213 8.602 8.380 0.014 0.000 0.423 74 A N -3.261 119.569 122.820 0.016 0.000 2.467 74 A HA 0.104 4.434 4.320 0.017 0.000 0.301 74 A C -2.192 175.405 177.584 0.022 0.000 1.126 74 A CA -0.476 51.571 52.037 0.018 0.000 0.632 74 A CB 1.051 20.060 19.000 0.015 0.000 1.331 74 A HN -0.161 7.999 8.150 0.018 0.000 0.482 75 I N -3.271 117.314 120.570 0.024 0.000 2.648 75 I HA 0.593 4.784 4.170 0.034 0.000 0.304 75 I C -0.484 175.649 176.117 0.028 0.000 1.009 75 I CA -0.504 60.813 61.300 0.030 0.000 1.114 75 I CB 2.137 40.156 38.000 0.032 0.000 1.293 75 I HN -0.187 8.035 8.210 0.021 0.000 0.449 76 S N 1.653 117.372 115.700 0.032 0.000 2.535 76 S HA 0.238 4.722 4.470 0.023 0.000 0.214 76 S C 0.179 174.796 174.600 0.029 0.000 0.980 76 S CA 0.447 58.664 58.200 0.028 0.000 0.907 76 S CB 0.928 64.146 63.200 0.029 0.000 0.790 76 S HN 0.826 9.160 8.310 0.039 0.000 0.510 77 G N 1.261 110.082 108.800 0.034 0.000 2.340 77 G HA2 -0.154 3.823 3.960 0.028 0.000 0.282 77 G HA3 -0.154 3.825 3.960 0.032 0.000 0.282 77 G C -3.178 171.748 174.900 0.043 0.000 1.312 77 G CA -0.376 44.744 45.100 0.034 0.000 0.942 77 G HN -0.465 7.848 8.290 0.038 0.000 0.495 78 P HA -0.093 4.355 4.420 0.047 0.000 0.267 78 P C -1.480 175.866 177.300 0.077 0.000 1.328 78 P CA -0.100 63.030 63.100 0.050 0.000 0.990 78 P CB -0.527 31.197 31.700 0.040 0.000 1.168 79 N N 5.020 123.777 118.700 0.094 0.000 2.664 79 N HA 0.217 5.069 4.740 0.187 0.000 0.257 79 N C -0.091 175.509 175.510 0.150 0.000 1.108 79 N CA -0.050 53.090 53.050 0.149 0.000 0.822 79 N CB 2.239 40.810 38.487 0.140 0.000 1.199 79 N HN -0.077 8.350 8.380 0.078 0.000 0.529 80 E N 3.509 123.793 120.200 0.139 0.000 2.107 80 E HA -0.196 4.164 4.350 0.016 0.000 0.191 80 E C 1.903 178.494 176.600 -0.016 0.000 0.982 80 E CA 2.753 59.160 56.400 0.011 0.000 0.809 80 E CB -0.187 29.445 29.700 -0.114 0.000 0.756 80 E HN 0.605 9.077 8.360 0.187 0.000 0.459 81 F N -1.069 118.914 119.950 0.056 0.000 2.161 81 F HA -0.394 4.157 4.527 0.039 0.000 0.300 81 F C 1.621 177.549 175.800 0.214 0.000 1.089 81 F CA 3.584 61.644 58.000 0.100 0.000 1.282 81 F CB -0.756 38.315 39.000 0.118 0.000 1.010 81 F HN -0.147 8.428 8.300 0.459 0.000 0.485 82 A N -0.927 122.099 122.820 0.344 0.000 1.845 82 A HA -0.378 4.150 4.320 0.347 0.000 0.215 82 A C 1.934 179.644 177.584 0.211 0.000 1.195 82 A CA 3.096 55.300 52.037 0.277 0.000 0.616 82 A CB -0.777 18.335 19.000 0.186 0.000 0.832 82 A HN -0.123 8.203 8.150 0.319 0.015 0.443 83 E N -0.642 119.645 120.200 0.145 0.000 2.077 83 E HA -0.305 4.096 4.350 0.085 0.000 0.193 83 E C 1.933 178.596 176.600 0.104 0.000 0.989 83 E CA 2.278 58.737 56.400 0.099 0.000 0.800 83 E CB -0.291 29.449 29.700 0.066 0.000 0.746 83 E HN -0.752 7.689 8.360 0.136 0.000 0.452 84 F N 1.284 121.182 119.950 -0.087 0.000 2.069 84 F HA -0.411 4.026 4.527 -0.150 0.000 0.298 84 F C 1.694 177.424 175.800 -0.116 0.000 1.113 84 F CA 3.800 61.692 58.000 -0.181 0.000 1.214 84 F CB -0.019 38.756 39.000 -0.375 0.000 0.978 84 F HN 0.203 8.606 8.300 0.173 0.000 0.474 85 Y N -2.500 117.785 120.300 -0.024 0.000 2.274 85 Y HA -0.473 3.915 4.550 -0.269 0.000 0.290 85 Y C 2.547 178.381 175.900 -0.109 0.000 1.145 85 Y CA 3.650 61.684 58.100 -0.110 0.000 1.203 85 Y CB -0.786 37.694 38.460 0.034 0.000 0.984 85 Y HN 0.001 8.378 8.280 0.163 0.000 0.533 86 N N -0.736 118.018 118.700 0.090 0.000 2.142 86 N HA -0.225 4.544 4.740 0.049 0.000 0.186 86 N C 2.336 177.834 175.510 -0.020 0.000 1.023 86 N CA 3.032 56.107 53.050 0.041 0.000 0.852 86 N CB -0.497 38.021 38.487 0.050 0.000 0.998 86 N HN -0.373 7.968 8.380 0.120 0.111 0.424 87 R N -0.305 120.156 120.500 -0.066 0.000 2.081 87 R HA -0.291 4.010 4.340 -0.064 0.000 0.235 87 R C 2.183 178.391 176.300 -0.153 0.000 1.131 87 R CA 2.426 58.465 56.100 -0.101 0.000 0.960 87 R CB -0.521 29.721 30.300 -0.097 0.000 0.856 87 R HN 0.220 8.457 8.270 -0.055 0.000 0.436 88 L N -0.756 120.309 121.223 -0.263 0.000 2.042 88 L HA -0.387 3.807 4.340 -0.242 0.000 0.210 88 L C 1.632 178.455 176.870 -0.079 0.000 1.076 88 L CA 3.218 57.914 54.840 -0.240 0.000 0.749 88 L CB -0.460 41.396 42.059 -0.339 0.000 0.893 88 L HN 0.407 8.420 8.230 -0.361 0.000 0.432 89 K N -0.990 119.391 120.400 -0.032 0.000 2.032 89 K HA -0.513 3.819 4.320 0.020 0.000 0.209 89 K C 2.064 178.675 176.600 0.018 0.000 1.048 89 K CA 3.444 59.736 56.287 0.009 0.000 0.927 89 K CB -0.470 32.042 32.500 0.019 0.000 0.712 89 K HN -0.315 7.826 8.250 -0.036 0.088 0.441 90 Q N -1.420 118.382 119.800 0.003 0.000 2.014 90 Q HA -0.310 4.059 4.340 0.048 0.000 0.207 90 Q C 2.690 178.714 176.000 0.039 0.000 0.993 90 Q CA 3.201 59.016 55.803 0.019 0.000 0.850 90 Q CB -0.153 28.575 28.738 -0.016 0.000 0.916 90 Q HN -0.724 7.537 8.270 -0.016 0.000 0.417 91 I N -0.764 119.798 120.570 -0.012 0.000 2.163 91 I HA -0.607 3.521 4.170 -0.070 0.000 0.243 91 I C 2.134 178.350 176.117 0.166 0.000 1.085 91 I CA 4.392 65.704 61.300 0.021 0.000 1.347 91 I CB -0.448 37.547 38.000 -0.007 0.000 1.044 91 I HN -0.498 7.681 8.210 -0.052 0.000 0.408 92 K N -0.340 120.129 120.400 0.115 0.000 1.991 92 K HA -0.417 4.002 4.320 0.164 0.000 0.212 92 K C 2.829 179.520 176.600 0.152 0.000 1.049 92 K CA 3.630 59.996 56.287 0.131 0.000 0.932 92 K CB -0.273 32.271 32.500 0.073 0.000 0.717 92 K HN -0.241 8.042 8.250 0.056 0.000 0.441 93 E N -1.440 118.830 120.200 0.116 0.000 2.110 93 E HA -0.326 4.070 4.350 0.078 0.000 0.193 93 E C 2.206 178.870 176.600 0.107 0.000 0.988 93 E CA 2.777 59.235 56.400 0.096 0.000 0.804 93 E CB -0.353 29.389 29.700 0.070 0.000 0.745 93 E HN -0.306 8.110 8.360 0.093 0.000 0.458 94 F N 1.749 121.664 119.950 -0.058 0.000 2.065 94 F HA -0.510 3.930 4.527 -0.146 0.000 0.298 94 F C 1.317 176.990 175.800 -0.212 0.000 1.112 94 F CA 3.881 61.774 58.000 -0.178 0.000 1.212 94 F CB 0.234 39.063 39.000 -0.285 0.000 0.975 94 F HN 0.154 8.584 8.300 0.241 0.015 0.476 95 H N -4.748 114.477 119.070 0.257 0.000 2.535 95 H HA 0.015 4.670 4.556 0.165 0.000 0.273 95 H C 1.048 176.491 175.328 0.191 0.000 0.983 95 H CA 1.926 58.102 56.048 0.214 0.000 1.238 95 H CB 0.246 30.147 29.762 0.232 0.000 1.412 95 H HN -0.690 7.759 8.280 0.281 0.000 0.562 96 R N -0.618 120.006 120.500 0.206 0.000 2.070 96 R HA -0.179 4.233 4.340 0.119 0.000 0.232 96 R C 0.521 176.883 176.300 0.104 0.000 1.138 96 R CA 1.055 57.231 56.100 0.127 0.000 0.936 96 R CB 0.736 31.086 30.300 0.084 0.000 0.839 96 R HN -0.285 7.986 8.270 0.186 0.111 0.429 97 K N -0.836 119.608 120.400 0.074 0.000 2.266 97 K HA 0.025 4.376 4.320 0.051 0.000 0.274 97 K C -0.619 176.021 176.600 0.066 0.000 1.090 97 K CA -0.928 55.388 56.287 0.049 0.000 0.925 97 K CB -0.454 32.048 32.500 0.004 0.000 1.225 97 K HN -0.566 7.714 8.250 0.050 0.000 0.458 98 H N 6.792 125.817 119.070 -0.076 0.000 2.690 98 H HA 0.059 4.519 4.556 -0.161 0.000 0.365 98 H C -0.850 174.416 175.328 -0.104 0.000 1.142 98 H CA -1.403 54.584 56.048 -0.102 0.000 1.417 98 H CB 0.429 30.159 29.762 -0.054 0.000 1.446 98 H HN 0.087 8.478 8.280 0.184 0.000 0.599 99 P HA 0.001 4.379 4.420 -0.069 0.000 0.286 99 P C -1.225 176.063 177.300 -0.019 0.000 1.293 99 P CA -0.556 62.501 63.100 -0.073 0.000 0.770 99 P CB 0.642 32.265 31.700 -0.129 0.000 1.206 100 N N -2.413 116.272 118.700 -0.024 0.000 2.550 100 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 100 N C -0.443 175.063 175.510 -0.006 0.000 1.110 100 N CA 1.150 54.194 53.050 -0.010 0.000 0.912 100 N CB 0.212 38.691 38.487 -0.014 0.000 0.968 100 N HN 0.134 8.491 8.380 -0.038 0.000 0.448 101 E N -2.234 117.958 120.200 -0.013 0.000 2.293 101 E HA 0.153 4.504 4.350 0.001 0.000 0.270 101 E C -0.674 175.924 176.600 -0.004 0.000 0.879 101 E CA -1.161 55.234 56.400 -0.008 0.000 0.756 101 E CB 2.606 32.296 29.700 -0.017 0.000 1.208 101 E HN -0.372 7.909 8.360 -0.029 0.062 0.428 102 I N 4.746 125.323 120.570 0.012 0.000 2.270 102 I HA -0.074 4.124 4.170 0.047 0.000 0.294 102 I C -0.222 175.898 176.117 0.005 0.000 1.164 102 I CA 0.153 61.469 61.300 0.027 0.000 1.680 102 I CB -0.953 37.071 38.000 0.039 0.000 1.494 102 I HN 0.357 8.574 8.210 0.012 0.000 0.767 103 C N 8.091 127.378 119.300 -0.022 0.000 2.298 103 C HA 0.035 4.488 4.460 -0.012 0.000 0.451 103 C C -0.644 174.333 174.990 -0.022 0.000 1.028 103 C CA -0.370 58.632 59.018 -0.027 0.000 1.324 103 C CB -1.428 26.285 27.740 -0.046 0.000 1.534 103 C HN 0.129 8.291 8.230 -0.043 0.042 0.528 104 V N 3.392 123.308 119.914 0.004 0.000 2.850 104 V HA 0.617 4.749 4.120 0.019 0.000 0.315 104 V C -2.100 174.008 176.094 0.023 0.000 1.064 104 V CA -3.629 58.684 62.300 0.021 0.000 0.979 104 V CB 0.424 32.272 31.823 0.041 0.000 1.039 104 V HN -0.444 7.716 8.190 0.010 0.037 0.452 105 P HA 0.162 4.594 4.420 0.021 0.000 0.281 105 P C -1.086 176.228 177.300 0.023 0.000 1.252 105 P CA -0.552 62.563 63.100 0.026 0.000 0.778 105 P CB 0.702 32.421 31.700 0.031 0.000 0.895 106 M N 4.633 124.243 119.600 0.018 0.000 2.264 106 M HA -0.057 4.433 4.480 0.016 0.000 0.340 106 M C -0.777 175.532 176.300 0.014 0.000 1.420 106 M CA 0.145 55.454 55.300 0.015 0.000 1.254 106 M CB -1.142 31.465 32.600 0.012 0.000 1.575 106 M HN 0.179 8.479 8.290 0.016 0.000 0.452 107 S N 0.000 115.709 115.700 0.015 0.000 0.000 107 S HA 0.000 4.478 4.470 0.014 0.000 0.000 107 S CA 0.000 58.208 58.200 0.014 0.000 0.000 107 S CB 0.000 63.206 63.200 0.011 0.000 0.000 107 S HN 0.000 8.320 8.310 0.017 0.000 0.000