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 2fxy_1_A DATA FIRST_RESID 55 DATA SEQUENCE GPEASAFTKK MVENAKKI 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 55 G C 0.000 174.901 174.900 0.002 0.000 0.946 55 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 56 P HA 0.193 4.620 4.420 0.013 0.000 0.211 56 P C -0.394 176.917 177.300 0.019 0.000 1.150 56 P CA -0.297 62.812 63.100 0.014 0.000 0.896 56 P CB 1.148 32.858 31.700 0.016 0.000 0.764 57 E N -1.020 119.194 120.200 0.023 0.000 2.365 57 E HA -0.269 4.104 4.350 0.038 0.000 0.237 57 E C 0.645 177.284 176.600 0.066 0.000 1.238 57 E CA -0.223 56.197 56.400 0.034 0.000 0.718 57 E CB 0.028 29.734 29.700 0.011 0.000 1.218 57 E HN 0.359 8.730 8.360 0.020 0.000 0.387 58 A N -0.771 122.091 122.820 0.069 0.000 1.887 58 A HA -0.044 4.360 4.320 0.139 0.000 0.210 58 A C 1.123 178.772 177.584 0.107 0.000 1.221 58 A CA 1.843 53.941 52.037 0.100 0.000 0.635 58 A CB 0.114 19.155 19.000 0.068 0.000 0.881 58 A HN 0.015 8.168 8.150 0.050 0.027 0.456 59 S N -0.255 115.484 115.700 0.065 0.000 2.399 59 S HA -0.182 4.308 4.470 0.033 0.000 0.231 59 S C 0.891 175.523 174.600 0.054 0.000 1.022 59 S CA 2.015 60.242 58.200 0.045 0.000 0.983 59 S CB -0.087 63.130 63.200 0.028 0.000 0.803 59 S HN 0.080 8.422 8.310 0.052 0.000 0.480 60 A N -0.197 122.669 122.820 0.077 0.000 1.858 60 A HA -0.058 4.297 4.320 0.058 0.000 0.216 60 A C 1.129 178.799 177.584 0.143 0.000 1.190 60 A CA 2.230 54.319 52.037 0.088 0.000 0.617 60 A CB -0.407 18.642 19.000 0.082 0.000 0.827 60 A HN -0.269 7.906 8.150 0.075 0.021 0.443 61 F N -2.327 117.623 119.950 -0.000 0.000 2.202 61 F HA -0.290 4.237 4.527 -0.000 0.000 0.301 61 F C 1.204 177.004 175.800 -0.000 0.000 1.082 61 F CA 1.426 59.426 58.000 -0.000 0.000 1.313 61 F CB -0.058 38.941 39.000 -0.000 0.000 1.024 61 F HN -0.551 7.915 8.300 0.276 0.000 0.495 62 T N -3.534 110.973 114.554 -0.078 0.000 3.148 62 T HA -0.163 3.978 4.350 -0.349 0.000 0.253 62 T C 0.424 175.056 174.700 -0.112 0.000 1.134 62 T CA 2.181 64.173 62.100 -0.180 0.000 1.051 62 T CB -0.342 68.472 68.868 -0.090 0.000 0.959 62 T HN -0.406 7.737 8.240 0.053 0.129 0.525 63 K N 1.633 122.001 120.400 -0.054 0.000 2.353 63 K HA 0.120 4.415 4.320 -0.041 0.000 0.206 63 K C 0.872 177.461 176.600 -0.017 0.000 1.191 63 K CA 1.567 57.838 56.287 -0.028 0.000 0.897 63 K CB 1.424 33.924 32.500 0.000 0.000 1.283 63 K HN 0.154 8.170 8.250 -0.015 0.226 0.477 64 K N 0.207 120.619 120.400 0.021 0.000 2.103 64 K HA -0.293 4.046 4.320 0.031 0.000 0.207 64 K C 2.183 178.796 176.600 0.022 0.000 1.048 64 K CA 3.047 59.361 56.287 0.044 0.000 0.930 64 K CB -0.522 32.039 32.500 0.102 0.000 0.716 64 K HN 0.174 8.452 8.250 0.047 0.000 0.444 65 M N 0.153 119.733 119.600 -0.033 0.000 2.067 65 M HA -0.279 4.197 4.480 -0.006 0.000 0.260 65 M C 1.329 177.588 176.300 -0.067 0.000 1.069 65 M CA 3.267 58.518 55.300 -0.082 0.000 1.117 65 M CB -0.548 31.874 32.600 -0.297 0.000 1.334 65 M HN -0.762 7.472 8.290 -0.068 0.016 0.407 66 V N -2.096 117.769 119.914 -0.082 0.000 2.469 66 V HA -0.487 3.598 4.120 -0.058 0.000 0.251 66 V C 1.838 177.914 176.094 -0.030 0.000 1.064 66 V CA 3.133 65.399 62.300 -0.056 0.000 1.066 66 V CB -1.087 30.702 31.823 -0.055 0.000 0.667 66 V HN -0.281 7.845 8.190 -0.106 0.000 0.461 67 E N -1.589 118.599 120.200 -0.020 0.000 2.216 67 E HA -0.263 4.083 4.350 -0.008 0.000 0.192 67 E C 3.309 179.909 176.600 0.000 0.000 0.988 67 E CA 2.360 58.756 56.400 -0.006 0.000 0.834 67 E CB -0.194 29.506 29.700 0.002 0.000 0.772 67 E HN -0.134 8.102 8.360 -0.023 0.111 0.479 68 N N -0.296 118.406 118.700 0.003 0.000 2.272 68 N HA -0.224 4.526 4.740 0.018 0.000 0.185 68 N C -0.476 175.037 175.510 0.006 0.000 1.014 68 N CA 2.312 55.369 53.050 0.012 0.000 0.870 68 N CB 0.281 38.782 38.487 0.023 0.000 0.975 68 N HN 0.123 8.258 8.380 -0.002 0.245 0.433 69 A N -3.369 119.450 122.820 -0.003 0.000 2.709 69 A HA 0.120 4.440 4.320 -0.000 0.000 0.241 69 A C -1.353 176.226 177.584 -0.008 0.000 0.879 69 A CA -0.525 51.510 52.037 -0.004 0.000 1.120 69 A CB 0.211 19.208 19.000 -0.004 0.000 1.226 69 A HN -0.710 7.407 8.150 -0.008 0.028 0.468 70 K N 0.410 120.804 120.400 -0.008 0.000 2.360 70 K HA -0.247 4.079 4.320 -0.014 -0.014 0.201 70 K C -0.176 176.419 176.600 -0.007 0.000 1.046 70 K CA 1.286 57.567 56.287 -0.010 0.000 0.945 70 K CB -0.116 32.379 32.500 -0.009 0.000 0.750 70 K HN -0.775 7.368 8.250 -0.006 0.104 0.464 71 K N -4.329 116.068 120.400 -0.005 0.000 3.167 71 K HA -0.291 4.027 4.320 -0.002 0.000 0.272 71 K C -0.624 175.975 176.600 -0.003 0.000 1.137 71 K CA 0.369 56.654 56.287 -0.004 0.000 0.800 71 K CB -2.959 29.538 32.500 -0.005 0.000 1.253 71 K HN 0.118 8.313 8.250 -0.004 0.052 0.497 72 I N 0.000 120.569 120.570 -0.002 0.000 0.000 72 I HA 0.000 4.169 4.170 -0.002 0.000 0.000 72 I CA 0.000 61.299 61.300 -0.002 0.000 0.000 72 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 72 I HN 0.000 8.209 8.210 -0.002 0.000 0.000