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 2mag_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGKFLHSAK KFGKAFVGEI MNS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 1 G C 0.000 174.996 174.900 0.159 0.000 0.946 1 G CA 0.000 45.151 45.100 0.085 0.000 0.502 2 I N 1.827 122.473 120.570 0.127 0.000 3.609 2 I HA 0.014 4.298 4.170 0.190 0.000 0.305 2 I C -1.028 175.157 176.117 0.114 0.000 1.239 2 I CA 0.177 61.556 61.300 0.130 0.000 1.191 2 I CB -0.124 37.920 38.000 0.073 0.000 1.020 2 I HN 0.115 8.378 8.210 0.090 0.000 0.471 3 G N 1.017 109.886 108.800 0.115 0.000 2.884 3 G HA2 -0.099 3.914 3.960 0.089 0.000 0.198 3 G HA3 -0.099 3.896 3.960 0.057 0.000 0.198 3 G C 0.711 175.684 174.900 0.123 0.000 1.083 3 G CA 0.322 45.477 45.100 0.092 0.000 0.740 3 G HN -0.238 7.955 8.290 0.116 0.166 0.690 4 K N 2.424 122.883 120.400 0.099 0.000 2.057 4 K HA -0.168 4.234 4.320 0.136 0.000 0.206 4 K C 1.774 178.472 176.600 0.163 0.000 1.050 4 K CA 2.342 58.690 56.287 0.102 0.000 0.935 4 K CB -0.343 32.155 32.500 -0.003 0.000 0.715 4 K HN -0.126 8.168 8.250 0.073 0.000 0.439 5 F N 0.486 120.477 119.950 0.068 0.000 2.091 5 F HA -0.355 4.195 4.527 0.038 0.000 0.299 5 F C 2.187 178.018 175.800 0.051 0.000 1.103 5 F CA 3.263 61.288 58.000 0.042 0.000 1.228 5 F CB -0.359 38.648 39.000 0.012 0.000 0.984 5 F HN -0.553 7.872 8.300 0.209 0.000 0.477 6 L N -2.725 118.674 121.223 0.293 0.000 2.046 6 L HA -0.456 3.971 4.340 0.144 0.000 0.208 6 L C 1.868 178.856 176.870 0.196 0.000 1.077 6 L CA 3.739 58.690 54.840 0.185 0.000 0.747 6 L CB -0.905 41.235 42.059 0.136 0.000 0.896 6 L HN -0.122 8.284 8.230 0.287 -0.004 0.432 7 H N -0.005 119.129 119.070 0.107 0.000 2.319 7 H HA -0.476 4.124 4.556 0.073 0.000 0.299 7 H C 2.142 177.541 175.328 0.118 0.000 1.092 7 H CA 3.700 59.800 56.048 0.087 0.000 1.302 7 H CB 0.261 30.060 29.762 0.062 0.000 1.373 7 H HN -0.134 8.229 8.280 0.296 0.095 0.497 8 S N -0.993 114.762 115.700 0.093 0.000 2.356 8 S HA -0.423 4.046 4.470 -0.001 0.000 0.223 8 S C 2.036 176.735 174.600 0.165 0.000 1.032 8 S CA 2.760 61.025 58.200 0.109 0.000 1.005 8 S CB -0.115 63.204 63.200 0.199 0.000 0.867 8 S HN 0.347 8.597 8.310 0.207 0.185 0.449 9 A N 1.020 123.932 122.820 0.154 0.000 1.940 9 A HA -0.382 4.005 4.320 0.110 0.000 0.221 9 A C 1.937 179.581 177.584 0.099 0.000 1.190 9 A CA 3.122 55.227 52.037 0.112 0.000 0.647 9 A CB -0.912 18.130 19.000 0.070 0.000 0.821 9 A HN 0.411 8.496 8.150 0.188 0.178 0.457 10 K N -1.523 118.911 120.400 0.055 0.000 1.963 10 K HA -0.340 4.004 4.320 0.039 0.000 0.216 10 K C 2.029 178.641 176.600 0.021 0.000 1.045 10 K CA 3.058 59.361 56.287 0.027 0.000 0.954 10 K CB -0.211 32.295 32.500 0.009 0.000 0.732 10 K HN -0.360 7.827 8.250 0.053 0.094 0.442 11 K N -1.096 119.263 120.400 -0.067 0.000 2.001 11 K HA -0.417 3.858 4.320 -0.074 0.000 0.223 11 K C 2.399 179.010 176.600 0.018 0.000 1.055 11 K CA 3.523 59.767 56.287 -0.072 0.000 0.965 11 K CB -0.311 32.091 32.500 -0.164 0.000 0.730 11 K HN -0.587 7.554 8.250 -0.183 0.000 0.449 12 F N -1.202 118.737 119.950 -0.019 0.000 2.111 12 F HA -0.421 4.131 4.527 0.043 0.000 0.300 12 F C 2.145 177.998 175.800 0.088 0.000 1.088 12 F CA 3.454 61.479 58.000 0.042 0.000 1.243 12 F CB -0.419 38.615 39.000 0.057 0.000 0.996 12 F HN 0.448 8.813 8.300 0.259 0.090 0.483 13 G N -2.073 106.876 108.800 0.248 0.000 2.459 13 G HA2 -0.518 3.553 3.960 0.184 0.000 0.217 13 G HA3 -0.518 3.575 3.960 0.097 -0.075 0.217 13 G C 0.794 175.798 174.900 0.174 0.000 1.183 13 G CA 1.997 47.200 45.100 0.171 0.000 0.776 13 G HN 0.152 8.362 8.290 0.220 0.211 0.552 14 K N 2.954 123.412 120.400 0.096 0.000 2.044 14 K HA -0.370 3.995 4.320 0.075 0.000 0.210 14 K C 2.088 178.730 176.600 0.071 0.000 1.049 14 K CA 2.262 58.589 56.287 0.066 0.000 0.927 14 K CB -0.550 31.961 32.500 0.018 0.000 0.713 14 K HN 0.327 8.431 8.250 0.071 0.189 0.443 15 A N -1.552 121.288 122.820 0.032 0.000 1.948 15 A HA -0.258 4.035 4.320 -0.045 0.000 0.220 15 A C 2.284 179.901 177.584 0.056 0.000 1.177 15 A CA 2.861 54.887 52.037 -0.019 0.000 0.636 15 A CB -1.015 17.889 19.000 -0.160 0.000 0.815 15 A HN 0.062 8.158 8.150 0.010 0.060 0.449 16 F N -0.290 119.674 119.950 0.023 0.000 2.113 16 F HA -0.338 4.219 4.527 0.049 0.000 0.297 16 F C 1.410 177.224 175.800 0.023 0.000 1.103 16 F CA 3.218 61.246 58.000 0.047 0.000 1.248 16 F CB 0.489 39.538 39.000 0.080 0.000 0.999 16 F HN -0.127 8.136 8.300 0.315 0.227 0.475 17 V N -0.816 119.304 119.914 0.345 0.000 2.332 17 V HA -0.566 3.738 4.120 0.308 0.000 0.248 17 V C 2.369 178.515 176.094 0.086 0.000 1.055 17 V CA 4.130 66.561 62.300 0.219 0.000 1.038 17 V CB -1.248 30.657 31.823 0.137 0.000 0.651 17 V HN 0.670 8.861 8.190 0.319 0.191 0.450 18 G N -1.992 106.832 108.800 0.040 0.000 2.432 18 G HA2 -0.351 3.610 3.960 0.001 0.000 0.219 18 G HA3 -0.351 3.598 3.960 -0.019 0.000 0.219 18 G C 0.936 175.805 174.900 -0.053 0.000 1.135 18 G CA 2.447 47.542 45.100 -0.009 0.000 0.767 18 G HN 0.584 8.722 8.290 0.059 0.188 0.550 19 E N 1.998 122.130 120.200 -0.113 0.000 2.072 19 E HA -0.237 4.137 4.350 -0.141 -0.109 0.191 19 E C 2.085 178.587 176.600 -0.162 0.000 0.985 19 E CA 1.879 58.163 56.400 -0.193 0.000 0.801 19 E CB -0.501 28.969 29.700 -0.383 0.000 0.750 19 E HN -0.844 7.310 8.360 -0.103 0.145 0.452 20 I N -1.440 119.049 120.570 -0.136 0.000 2.202 20 I HA -0.301 3.824 4.170 -0.075 0.000 0.242 20 I C 1.871 177.979 176.117 -0.014 0.000 1.091 20 I CA 2.710 63.984 61.300 -0.044 0.000 1.368 20 I CB -0.264 37.784 38.000 0.080 0.000 1.058 20 I HN -0.053 8.005 8.210 -0.131 0.074 0.410 21 M N -2.821 116.779 119.600 -0.001 0.000 2.080 21 M HA -0.302 4.184 4.480 0.011 0.000 0.260 21 M C 0.249 176.541 176.300 -0.013 0.000 1.068 21 M CA 3.047 58.348 55.300 0.002 0.000 1.109 21 M CB 1.019 33.623 32.600 0.007 0.000 1.342 21 M HN 0.014 8.195 8.290 0.008 0.115 0.405 22 N N -1.852 116.831 118.700 -0.030 0.000 2.573 22 N HA 0.167 4.892 4.740 -0.025 0.000 0.262 22 N C -1.944 173.535 175.510 -0.051 0.000 1.029 22 N CA -0.884 52.146 53.050 -0.034 0.000 0.882 22 N CB 0.260 38.728 38.487 -0.030 0.000 1.204 22 N HN -0.128 8.043 8.380 -0.038 0.186 0.519 23 S N 0.000 115.672 115.700 -0.046 0.000 2.498 23 S HA 0.000 4.716 4.470 -0.078 -0.293 0.327 23 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 23 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 23 S HN 0.000 8.290 8.310 -0.034 0.000 0.517