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 1afo_1_B DATA FIRST_RESID 62 DATA SEQUENCE VQLAHHFSEP EITLIIFGVM AGVIGTILLI SYGIRRLIKK 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 62 V HA 0.000 4.077 4.120 -0.072 0.000 0.244 62 V C 0.000 176.052 176.094 -0.070 0.000 1.182 62 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 62 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 63 Q N 2.700 122.434 119.800 -0.110 0.000 2.395 63 Q HA 0.135 4.444 4.340 -0.051 0.000 0.271 63 Q C -0.657 175.316 176.000 -0.044 0.000 1.026 63 Q CA -0.095 55.657 55.803 -0.086 0.000 0.900 63 Q CB 1.237 29.880 28.738 -0.159 0.000 1.266 63 Q HN -0.028 8.148 8.270 -0.158 0.000 0.430 64 L N 1.566 122.791 121.223 0.004 0.000 3.386 64 L HA 0.249 4.610 4.340 0.034 0.000 0.307 64 L C 0.294 177.214 176.870 0.083 0.000 1.235 64 L CA 0.402 55.264 54.840 0.037 0.000 1.056 64 L CB 0.223 42.298 42.059 0.027 0.000 1.453 64 L HN 0.041 8.279 8.230 0.014 0.000 0.615 65 A N -1.404 121.475 122.820 0.099 0.000 2.169 65 A HA -0.020 4.367 4.320 0.112 0.000 0.212 65 A C -0.444 177.269 177.584 0.216 0.000 1.153 65 A CA 0.659 52.782 52.037 0.144 0.000 0.756 65 A CB -0.273 18.826 19.000 0.164 0.000 0.813 65 A HN -0.016 8.181 8.150 0.078 0.000 0.471 66 H N -4.319 114.784 119.070 0.055 0.000 4.130 66 H HA -0.344 4.226 4.556 0.023 0.000 0.316 66 H C -2.039 173.279 175.328 -0.017 0.000 0.790 66 H CA 0.543 56.589 56.048 -0.003 0.000 0.911 66 H CB -0.598 29.111 29.762 -0.088 0.000 1.284 66 H HN -0.337 7.974 8.280 0.135 0.050 0.334 67 H N 0.818 119.915 119.070 0.046 0.000 5.210 67 H HA -0.039 4.546 4.556 0.047 0.000 0.547 67 H C -1.364 174.033 175.328 0.115 0.000 1.417 67 H CA -0.012 56.095 56.048 0.098 0.000 1.331 67 H CB 0.395 30.241 29.762 0.141 0.000 4.052 67 H HN 0.230 8.476 8.280 -0.056 0.000 0.611 68 F N -0.467 119.400 119.950 -0.139 0.000 1.904 68 F HA 0.216 4.655 4.527 -0.147 0.000 0.223 68 F C -0.487 175.116 175.800 -0.329 0.000 1.258 68 F CA 0.020 57.891 58.000 -0.215 0.000 1.285 68 F CB 0.903 39.757 39.000 -0.243 0.000 1.935 68 F HN -0.290 8.009 8.300 -0.002 0.000 0.174 69 S N 1.588 117.172 115.700 -0.194 0.000 2.400 69 S HA 0.059 4.340 4.470 -0.316 0.000 0.295 69 S C -0.449 174.042 174.600 -0.181 0.000 1.113 69 S CA 0.375 58.403 58.200 -0.287 0.000 1.064 69 S CB 0.242 63.234 63.200 -0.346 0.000 0.990 69 S HN -0.132 8.107 8.310 -0.120 0.000 0.502 70 E N 7.008 127.135 120.200 -0.122 0.000 2.015 70 E HA -0.046 4.289 4.350 -0.024 0.000 0.191 70 E C -1.599 174.997 176.600 -0.007 0.000 0.991 70 E CA 2.092 58.467 56.400 -0.043 0.000 0.802 70 E CB -0.499 29.186 29.700 -0.025 0.000 0.759 70 E HN 0.228 8.510 8.360 -0.129 0.000 0.447 71 P HA -0.027 4.401 4.420 0.014 0.000 0.270 71 P C 0.278 177.586 177.300 0.013 0.000 1.223 71 P CA -0.144 62.959 63.100 0.004 0.000 0.785 71 P CB 0.627 32.329 31.700 0.003 0.000 0.923 72 E N 2.571 122.787 120.200 0.027 0.000 1.999 72 E HA -0.372 4.001 4.350 0.039 0.000 0.194 72 E C 2.338 178.963 176.600 0.042 0.000 0.995 72 E CA 3.694 60.115 56.400 0.035 0.000 0.825 72 E CB -0.299 29.421 29.700 0.033 0.000 0.777 72 E HN 0.265 8.640 8.360 0.025 0.000 0.459 73 I N -1.923 118.673 120.570 0.043 0.000 2.182 73 I HA -0.460 3.743 4.170 0.054 0.000 0.248 73 I C 0.900 177.070 176.117 0.089 0.000 1.073 73 I CA 3.599 64.933 61.300 0.057 0.000 1.335 73 I CB -0.383 37.646 38.000 0.048 0.000 1.031 73 I HN 0.117 8.349 8.210 0.036 0.000 0.420 74 T N -2.006 112.596 114.554 0.080 0.000 2.708 74 T HA -0.422 4.053 4.350 0.209 0.000 0.266 74 T C 1.745 176.532 174.700 0.146 0.000 1.037 74 T CA 3.660 65.832 62.100 0.119 0.000 1.146 74 T CB -0.960 67.915 68.868 0.012 0.000 0.865 74 T HN -0.165 8.095 8.240 0.051 0.010 0.435 75 L N 1.507 122.759 121.223 0.048 0.000 2.044 75 L HA -0.162 4.189 4.340 0.018 0.000 0.205 75 L C 1.645 178.585 176.870 0.117 0.000 1.075 75 L CA 2.793 57.659 54.840 0.043 0.000 0.747 75 L CB -0.284 41.760 42.059 -0.026 0.000 0.903 75 L HN -0.364 7.796 8.230 0.022 0.083 0.435 76 I N -0.409 120.214 120.570 0.088 0.000 2.163 76 I HA -0.603 3.604 4.170 0.062 0.000 0.243 76 I C 1.912 178.086 176.117 0.094 0.000 1.085 76 I CA 4.674 66.019 61.300 0.075 0.000 1.347 76 I CB -0.138 37.894 38.000 0.054 0.000 1.044 76 I HN 0.363 8.502 8.210 0.070 0.113 0.408 77 I N -0.197 120.445 120.570 0.119 0.000 2.163 77 I HA -0.584 3.614 4.170 0.046 0.000 0.243 77 I C 1.159 177.331 176.117 0.092 0.000 1.085 77 I CA 4.178 65.534 61.300 0.094 0.000 1.347 77 I CB 0.109 38.173 38.000 0.107 0.000 1.044 77 I HN 0.041 8.213 8.210 0.127 0.113 0.408 78 F N -1.140 118.811 119.950 0.003 0.000 2.095 78 F HA -0.421 4.109 4.527 0.005 0.000 0.298 78 F C 2.060 177.845 175.800 -0.024 0.000 1.104 78 F CA 4.515 62.514 58.000 -0.002 0.000 1.232 78 F CB -0.507 38.500 39.000 0.011 0.000 0.987 78 F HN -0.265 8.314 8.300 0.466 0.000 0.475 79 G N -1.026 107.869 108.800 0.158 0.000 2.446 79 G HA2 -0.393 3.595 3.960 0.048 0.000 0.217 79 G HA3 -0.393 3.597 3.960 0.050 0.000 0.217 79 G C 1.124 176.034 174.900 0.017 0.000 1.168 79 G CA 2.407 47.543 45.100 0.060 0.000 0.771 79 G HN 0.726 9.018 8.290 0.192 0.112 0.551 80 V N 3.237 123.158 119.914 0.012 0.000 2.287 80 V HA -0.480 3.634 4.120 -0.010 0.000 0.248 80 V C 2.044 178.114 176.094 -0.040 0.000 1.053 80 V CA 3.473 65.766 62.300 -0.013 0.000 1.027 80 V CB -0.749 31.067 31.823 -0.011 0.000 0.646 80 V HN -0.063 8.147 8.190 0.033 0.000 0.447 81 M N -1.287 118.269 119.600 -0.074 0.000 2.080 81 M HA -0.528 3.893 4.480 -0.098 0.000 0.260 81 M C 2.047 178.296 176.300 -0.085 0.000 1.068 81 M CA 4.295 59.526 55.300 -0.116 0.000 1.109 81 M CB -0.592 31.864 32.600 -0.239 0.000 1.342 81 M HN -0.157 8.088 8.290 -0.075 0.000 0.405 82 A N -1.572 121.209 122.820 -0.065 0.000 1.883 82 A HA -0.328 3.959 4.320 -0.054 0.000 0.217 82 A C 1.975 179.535 177.584 -0.041 0.000 1.186 82 A CA 3.341 55.350 52.037 -0.047 0.000 0.624 82 A CB -1.032 17.950 19.000 -0.030 0.000 0.822 82 A HN 0.730 8.672 8.150 -0.055 0.175 0.444 83 G N -1.463 107.318 108.800 -0.032 0.000 2.446 83 G HA2 -0.351 3.592 3.960 -0.029 0.000 0.217 83 G HA3 -0.351 3.595 3.960 -0.023 0.000 0.217 83 G C 1.314 176.196 174.900 -0.029 0.000 1.168 83 G CA 2.277 47.360 45.100 -0.028 0.000 0.771 83 G HN 0.402 8.570 8.290 -0.028 0.106 0.551 84 V N 3.210 123.104 119.914 -0.033 0.000 2.287 84 V HA -0.441 3.665 4.120 -0.024 0.000 0.248 84 V C 2.202 178.278 176.094 -0.029 0.000 1.053 84 V CA 3.446 65.728 62.300 -0.030 0.000 1.027 84 V CB -0.723 31.079 31.823 -0.036 0.000 0.646 84 V HN -0.350 7.818 8.190 -0.036 0.000 0.447 85 I N -0.590 119.959 120.570 -0.036 0.000 2.163 85 I HA -0.558 3.597 4.170 -0.025 0.000 0.243 85 I C 1.960 178.061 176.117 -0.027 0.000 1.085 85 I CA 4.466 65.748 61.300 -0.031 0.000 1.347 85 I CB -0.625 37.353 38.000 -0.037 0.000 1.044 85 I HN 0.050 8.233 8.210 -0.044 0.000 0.408 86 G N -1.289 107.491 108.800 -0.033 0.000 2.446 86 G HA2 -0.402 3.531 3.960 -0.044 0.000 0.217 86 G HA3 -0.402 3.533 3.960 -0.042 0.000 0.217 86 G C 1.099 175.981 174.900 -0.030 0.000 1.168 86 G CA 2.616 47.693 45.100 -0.038 0.000 0.771 86 G HN 0.500 8.768 8.290 -0.036 0.000 0.551 87 T N 4.968 119.508 114.554 -0.023 0.000 2.684 87 T HA -0.434 3.907 4.350 -0.015 0.000 0.267 87 T C 2.033 176.730 174.700 -0.004 0.000 1.036 87 T CA 5.072 67.163 62.100 -0.014 0.000 1.148 87 T CB -0.456 68.404 68.868 -0.012 0.000 0.863 87 T HN -0.197 8.029 8.240 -0.024 0.000 0.436 88 I N 1.161 121.729 120.570 -0.004 0.000 2.163 88 I HA -0.522 3.653 4.170 0.009 0.000 0.243 88 I C 1.583 177.713 176.117 0.022 0.000 1.085 88 I CA 4.034 65.338 61.300 0.007 0.000 1.347 88 I CB -0.269 37.732 38.000 0.001 0.000 1.044 88 I HN -0.256 7.948 8.210 -0.011 0.000 0.408 89 L N 0.768 122.000 121.223 0.015 0.000 2.012 89 L HA -0.211 4.168 4.340 0.065 0.000 0.210 89 L C 1.675 178.579 176.870 0.058 0.000 1.073 89 L CA 3.346 58.207 54.840 0.035 0.000 0.748 89 L CB -0.587 41.467 42.059 -0.008 0.000 0.891 89 L HN 0.011 8.240 8.230 -0.001 0.000 0.431 90 L N -0.714 120.516 121.223 0.013 0.000 2.012 90 L HA -0.399 3.945 4.340 0.008 0.000 0.210 90 L C 1.802 178.723 176.870 0.084 0.000 1.073 90 L CA 3.299 58.155 54.840 0.027 0.000 0.748 90 L CB -0.471 41.585 42.059 -0.005 0.000 0.891 90 L HN 0.009 8.234 8.230 -0.009 0.000 0.431 91 I N -1.851 118.753 120.570 0.056 0.000 2.163 91 I HA -0.727 3.472 4.170 0.047 0.000 0.243 91 I C 1.597 177.756 176.117 0.070 0.000 1.085 91 I CA 4.722 66.053 61.300 0.052 0.000 1.347 91 I CB -0.552 37.466 38.000 0.030 0.000 1.044 91 I HN 0.107 8.339 8.210 0.036 0.000 0.408 92 S N 1.182 116.932 115.700 0.084 0.000 2.359 92 S HA -0.444 4.051 4.470 0.042 0.000 0.224 92 S C 2.051 176.710 174.600 0.098 0.000 1.035 92 S CA 3.702 61.950 58.200 0.079 0.000 1.018 92 S CB -0.329 62.925 63.200 0.091 0.000 0.876 92 S HN -0.168 8.189 8.310 0.078 0.000 0.448 93 Y N 2.811 123.109 120.300 -0.004 0.000 2.128 93 Y HA -0.451 4.098 4.550 -0.003 0.000 0.284 93 Y C 2.282 178.180 175.900 -0.003 0.000 1.154 93 Y CA 3.914 62.012 58.100 -0.003 0.000 1.149 93 Y CB -0.185 38.272 38.460 -0.004 0.000 0.976 93 Y HN 0.171 8.647 8.280 0.327 0.000 0.505 94 G N -1.147 107.743 108.800 0.149 0.000 2.446 94 G HA2 -0.435 3.571 3.960 0.078 0.000 0.217 94 G HA3 -0.435 3.563 3.960 0.064 0.000 0.217 94 G C 1.121 176.035 174.900 0.024 0.000 1.168 94 G CA 2.287 47.430 45.100 0.073 0.000 0.771 94 G HN 0.438 8.661 8.290 0.175 0.172 0.551 95 I N 2.656 123.236 120.570 0.017 0.000 2.163 95 I HA -0.503 3.666 4.170 -0.003 0.000 0.243 95 I C 1.563 177.660 176.117 -0.033 0.000 1.085 95 I CA 4.068 65.365 61.300 -0.006 0.000 1.347 95 I CB -0.268 37.730 38.000 -0.003 0.000 1.044 95 I HN 0.242 8.473 8.210 0.034 0.000 0.408 96 R N -0.733 119.727 120.500 -0.068 0.000 2.083 96 R HA -0.408 3.877 4.340 -0.092 0.000 0.237 96 R C 2.392 178.634 176.300 -0.098 0.000 1.137 96 R CA 3.504 59.534 56.100 -0.117 0.000 0.951 96 R CB -0.225 29.931 30.300 -0.239 0.000 0.851 96 R HN 0.051 8.283 8.270 -0.063 0.000 0.434 97 R N -1.144 119.306 120.500 -0.083 0.000 2.083 97 R HA -0.248 4.056 4.340 -0.059 0.000 0.237 97 R C 2.221 178.504 176.300 -0.029 0.000 1.137 97 R CA 2.897 58.970 56.100 -0.046 0.000 0.951 97 R CB -0.371 29.925 30.300 -0.007 0.000 0.851 97 R HN -0.258 7.964 8.270 -0.081 0.000 0.434 98 L N -2.388 118.823 121.223 -0.020 0.000 2.012 98 L HA -0.278 4.056 4.340 -0.010 0.000 0.210 98 L C 0.229 177.086 176.870 -0.021 0.000 1.073 98 L CA 2.644 57.475 54.840 -0.014 0.000 0.748 98 L CB 0.912 42.965 42.059 -0.009 0.000 0.891 98 L HN -0.446 7.774 8.230 -0.018 0.000 0.431 99 I N -6.325 114.228 120.570 -0.029 0.000 6.772 99 I HA -0.382 3.824 4.170 -0.041 -0.060 0.126 99 I C -1.302 174.801 176.117 -0.024 0.000 1.830 99 I CA -0.126 61.155 61.300 -0.031 0.000 2.037 99 I CB -0.734 37.250 38.000 -0.027 0.000 3.542 99 I HN -0.035 7.969 8.210 -0.034 0.186 0.169 100 K N 6.576 126.961 120.400 -0.026 0.000 2.312 100 K HA 0.150 4.461 4.320 -0.015 0.000 0.287 100 K C -0.485 176.105 176.600 -0.017 0.000 1.062 100 K CA 0.116 56.392 56.287 -0.019 0.000 0.934 100 K CB 0.465 32.954 32.500 -0.018 0.000 1.027 100 K HN 0.089 8.319 8.250 -0.032 0.000 0.478 101 K N 0.000 120.392 120.400 -0.013 0.000 2.780 101 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 101 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 101 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 101 K HN 0.000 8.243 8.250 -0.012 0.000 0.543