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 2kpe_1_B DATA FIRST_RESID 70 DATA SEQUENCE EPEITLIIFG VMAGVIGTIL LISYGIRRL 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 E HA 0.000 4.351 4.350 0.002 0.000 0.291 70 E C 0.000 176.601 176.600 0.001 0.000 1.382 70 E CA 0.000 56.401 56.400 0.001 0.000 0.976 70 E CB 0.000 29.703 29.700 0.004 0.000 0.812 71 P HA 0.035 4.453 4.420 -0.005 0.000 0.273 71 P C 0.496 177.799 177.300 0.004 0.000 1.250 71 P CA 0.172 63.271 63.100 -0.001 0.000 0.793 71 P CB 0.790 32.488 31.700 -0.003 0.000 1.011 72 E N -3.353 116.850 120.200 0.006 0.000 4.234 72 E HA -0.512 3.846 4.350 0.013 0.000 0.187 72 E C 1.787 178.399 176.600 0.020 0.000 1.237 72 E CA 2.678 59.085 56.400 0.012 0.000 2.362 72 E CB -1.931 27.774 29.700 0.010 0.000 1.813 72 E HN 0.394 8.756 8.360 0.002 0.000 0.402 73 I N 0.269 120.850 120.570 0.018 0.000 2.315 73 I HA -0.369 3.816 4.170 0.024 0.000 0.251 73 I C 2.144 178.282 176.117 0.035 0.000 1.125 73 I CA 2.685 63.999 61.300 0.024 0.000 1.392 73 I CB -1.404 36.607 38.000 0.018 0.000 1.065 73 I HN 0.438 8.604 8.210 0.013 0.052 0.424 74 T N 1.554 116.127 114.554 0.031 0.000 2.737 74 T HA -0.310 4.070 4.350 0.050 0.000 0.265 74 T C 1.826 176.570 174.700 0.074 0.000 1.038 74 T CA 5.015 67.139 62.100 0.040 0.000 1.144 74 T CB -0.172 68.701 68.868 0.008 0.000 0.866 74 T HN -0.529 7.693 8.240 0.020 0.030 0.434 75 L N 0.277 121.535 121.223 0.057 0.000 2.093 75 L HA -0.286 4.123 4.340 0.116 0.000 0.208 75 L C 2.482 179.423 176.870 0.118 0.000 1.085 75 L CA 2.749 57.643 54.840 0.090 0.000 0.755 75 L CB -0.642 41.448 42.059 0.051 0.000 0.904 75 L HN -0.578 7.595 8.230 0.033 0.077 0.435 76 I N -1.021 119.594 120.570 0.076 0.000 2.252 76 I HA -0.414 3.789 4.170 0.054 0.000 0.245 76 I C 2.267 178.422 176.117 0.062 0.000 1.102 76 I CA 2.772 64.107 61.300 0.058 0.000 1.385 76 I CB -1.444 36.577 38.000 0.036 0.000 1.064 76 I HN -0.079 8.153 8.210 0.058 0.013 0.414 77 I N 0.413 121.028 120.570 0.076 0.000 2.133 77 I HA -0.448 3.744 4.170 0.038 0.000 0.238 77 I C 2.186 178.355 176.117 0.088 0.000 1.074 77 I CA 3.014 64.356 61.300 0.069 0.000 1.342 77 I CB -0.983 37.061 38.000 0.073 0.000 1.053 77 I HN -0.077 8.179 8.210 0.077 0.000 0.404 78 F N -0.035 119.914 119.950 -0.002 0.000 2.216 78 F HA -0.334 4.191 4.527 -0.004 0.000 0.300 78 F C 1.817 177.615 175.800 -0.003 0.000 1.085 78 F CA 3.673 61.671 58.000 -0.003 0.000 1.326 78 F CB -0.070 38.928 39.000 -0.003 0.000 1.027 78 F HN 0.034 8.496 8.300 0.270 0.000 0.497 79 G N -0.500 108.363 108.800 0.105 0.000 2.464 79 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.214 79 G HA3 -0.341 3.727 3.960 0.075 -0.064 0.214 79 G C 0.742 175.592 174.900 -0.083 0.000 1.218 79 G CA 2.229 47.337 45.100 0.014 0.000 0.794 79 G HN -0.101 8.108 8.290 0.196 0.200 0.542 80 V N 2.960 122.850 119.914 -0.040 0.000 2.392 80 V HA -0.409 3.686 4.120 -0.043 0.000 0.249 80 V C 2.231 178.275 176.094 -0.085 0.000 1.059 80 V CA 3.391 65.662 62.300 -0.048 0.000 1.051 80 V CB -0.581 31.229 31.823 -0.022 0.000 0.658 80 V HN -0.074 8.114 8.190 -0.003 0.000 0.455 81 M N -1.045 118.486 119.600 -0.115 0.000 2.099 81 M HA -0.362 4.061 4.480 -0.093 0.000 0.262 81 M C 2.124 178.300 176.300 -0.207 0.000 1.067 81 M CA 2.991 58.207 55.300 -0.140 0.000 1.124 81 M CB -1.255 31.264 32.600 -0.135 0.000 1.353 81 M HN 0.051 8.265 8.290 -0.100 0.017 0.410 82 A N -1.648 120.962 122.820 -0.349 0.000 1.933 82 A HA -0.227 3.890 4.320 -0.337 0.000 0.218 82 A C 2.395 179.862 177.584 -0.194 0.000 1.175 82 A CA 3.044 54.862 52.037 -0.365 0.000 0.628 82 A CB -0.761 17.884 19.000 -0.591 0.000 0.814 82 A HN -0.057 7.835 8.150 -0.430 0.000 0.444 83 G N -1.277 107.435 108.800 -0.147 0.000 2.424 83 G HA2 -0.260 3.654 3.960 -0.075 0.000 0.214 83 G HA3 -0.260 3.659 3.960 -0.067 0.000 0.214 83 G C 1.141 176.001 174.900 -0.067 0.000 1.202 83 G CA 1.643 46.692 45.100 -0.085 0.000 0.793 83 G HN -0.156 8.027 8.290 -0.162 0.011 0.534 84 V N 3.425 123.301 119.914 -0.064 0.000 2.282 84 V HA -0.579 3.520 4.120 -0.035 0.000 0.249 84 V C 1.973 178.038 176.094 -0.048 0.000 1.057 84 V CA 4.374 66.646 62.300 -0.047 0.000 1.032 84 V CB -0.060 31.737 31.823 -0.042 0.000 0.645 84 V HN 0.195 8.235 8.190 -0.073 0.107 0.447 85 I N -1.361 119.170 120.570 -0.066 0.000 2.179 85 I HA -0.431 3.712 4.170 -0.046 0.000 0.242 85 I C 1.920 178.004 176.117 -0.055 0.000 1.088 85 I CA 2.322 63.585 61.300 -0.061 0.000 1.357 85 I CB -1.605 36.347 38.000 -0.080 0.000 1.051 85 I HN 0.060 8.220 8.210 -0.084 0.000 0.409 86 G N -1.219 107.540 108.800 -0.068 0.000 2.422 86 G HA2 -0.324 3.603 3.960 -0.056 0.000 0.218 86 G HA3 -0.324 3.663 3.960 -0.060 -0.063 0.218 86 G C 1.460 176.341 174.900 -0.031 0.000 1.146 86 G CA 2.293 47.360 45.100 -0.054 0.000 0.769 86 G HN -0.090 8.043 8.290 -0.087 0.105 0.547 87 T N 5.410 119.947 114.554 -0.028 0.000 2.668 87 T HA -0.376 3.970 4.350 -0.006 0.000 0.262 87 T C 1.954 176.653 174.700 -0.002 0.000 1.045 87 T CA 5.745 67.838 62.100 -0.012 0.000 1.152 87 T CB -0.013 68.846 68.868 -0.014 0.000 0.864 87 T HN -0.016 8.187 8.240 -0.038 0.014 0.419 88 I N 1.443 122.008 120.570 -0.007 0.000 2.264 88 I HA -0.518 3.656 4.170 0.007 0.000 0.248 88 I C 1.979 178.105 176.117 0.014 0.000 1.111 88 I CA 4.014 65.315 61.300 0.002 0.000 1.382 88 I CB -0.424 37.573 38.000 -0.005 0.000 1.060 88 I HN -0.117 8.083 8.210 -0.016 0.000 0.418 89 L N -1.100 120.125 121.223 0.003 0.000 2.005 89 L HA -0.416 3.935 4.340 0.017 0.000 0.207 89 L C 2.183 179.085 176.870 0.053 0.000 1.072 89 L CA 3.261 58.106 54.840 0.008 0.000 0.744 89 L CB -0.298 41.739 42.059 -0.036 0.000 0.895 89 L HN -0.076 8.134 8.230 -0.012 0.013 0.433 90 L N -1.220 120.029 121.223 0.043 0.000 2.012 90 L HA -0.475 3.943 4.340 0.129 0.000 0.210 90 L C 2.021 178.961 176.870 0.118 0.000 1.073 90 L CA 3.476 58.370 54.840 0.090 0.000 0.748 90 L CB -0.038 42.051 42.059 0.050 0.000 0.891 90 L HN -0.365 7.873 8.230 0.013 0.000 0.431 91 I N -2.227 118.383 120.570 0.067 0.000 2.113 91 I HA -0.638 3.557 4.170 0.042 0.000 0.238 91 I C 1.754 177.906 176.117 0.058 0.000 1.070 91 I CA 4.613 65.943 61.300 0.049 0.000 1.332 91 I CB -0.310 37.706 38.000 0.026 0.000 1.044 91 I HN 0.060 8.297 8.210 0.046 0.000 0.402 92 S N -0.934 114.804 115.700 0.064 0.000 2.440 92 S HA -0.386 4.108 4.470 0.040 0.000 0.238 92 S C 2.210 176.878 174.600 0.113 0.000 1.010 92 S CA 3.154 61.394 58.200 0.066 0.000 0.972 92 S CB -0.088 63.146 63.200 0.057 0.000 0.774 92 S HN 0.095 8.328 8.310 0.055 0.109 0.501 93 Y N 1.807 122.102 120.300 -0.007 0.000 2.176 93 Y HA -0.250 4.296 4.550 -0.006 0.000 0.291 93 Y C 1.691 177.588 175.900 -0.005 0.000 1.122 93 Y CA 1.918 60.014 58.100 -0.006 0.000 1.128 93 Y CB 0.127 38.583 38.460 -0.007 0.000 1.005 93 Y HN -0.132 8.133 8.280 0.219 0.147 0.509 94 G N -1.719 107.039 108.800 -0.071 0.000 2.422 94 G HA2 -0.338 3.440 3.960 -0.303 0.000 0.218 94 G HA3 -0.338 3.577 3.960 -0.074 0.000 0.218 94 G C 1.959 176.786 174.900 -0.121 0.000 1.146 94 G CA 1.672 46.677 45.100 -0.159 0.000 0.769 94 G HN -0.348 7.992 8.290 0.083 0.000 0.547 95 I N 0.332 120.868 120.570 -0.058 0.000 2.761 95 I HA -0.219 3.924 4.170 -0.046 0.000 0.261 95 I C 1.444 177.531 176.117 -0.049 0.000 1.198 95 I CA 1.131 62.406 61.300 -0.042 0.000 1.482 95 I CB 0.030 38.021 38.000 -0.015 0.000 1.100 95 I HN 0.075 8.258 8.210 -0.024 0.013 0.445 96 R N -0.997 119.468 120.500 -0.059 0.000 2.148 96 R HA -0.196 4.131 4.340 -0.021 0.000 0.227 96 R C 0.345 176.599 176.300 -0.076 0.000 1.103 96 R CA 2.043 58.115 56.100 -0.047 0.000 0.983 96 R CB -0.215 30.078 30.300 -0.013 0.000 0.874 96 R HN -0.613 7.466 8.270 -0.063 0.153 0.451 97 R N -2.158 118.265 120.500 -0.127 0.000 2.579 97 R HA 0.098 4.391 4.340 -0.078 0.000 0.386 97 R C -1.244 174.990 176.300 -0.110 0.000 1.065 97 R CA -0.698 55.333 56.100 -0.116 0.000 1.143 97 R CB -0.215 29.997 30.300 -0.147 0.000 1.357 97 R HN -0.745 7.395 8.270 -0.164 0.032 0.644 98 L N 0.000 121.171 121.223 -0.086 0.000 0.000 98 L HA 0.000 4.306 4.340 -0.057 0.000 0.000 98 L CA 0.000 54.799 54.840 -0.068 0.000 0.000 98 L CB 0.000 42.029 42.059 -0.050 0.000 0.000 98 L HN 0.000 8.185 8.230 -0.076 0.000 0.000