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 1wo3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSACALPKC AAAANVAAHM THCAK 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 A HA 0.000 4.458 4.320 0.230 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.136 52.037 0.165 0.000 0.836 1 A CB 0.000 19.035 19.000 0.058 0.000 0.831 2 V N 0.157 119.949 119.914 -0.203 0.000 2.392 2 V HA -0.372 2.831 4.120 -1.529 0.000 0.249 2 V C 1.223 177.134 176.094 -0.305 0.000 1.059 2 V CA 2.702 64.644 62.300 -0.597 0.000 1.051 2 V CB -0.085 31.570 31.823 -0.280 0.000 0.658 2 V HN 0.574 8.765 8.190 0.001 0.000 0.455 3 S N 1.221 116.838 115.700 -0.139 0.000 2.399 3 S HA -0.210 4.212 4.470 -0.080 0.000 0.231 3 S C -0.203 174.357 174.600 -0.066 0.000 1.022 3 S CA 2.434 60.586 58.200 -0.080 0.000 0.983 3 S CB -0.167 63.009 63.200 -0.040 0.000 0.803 3 S HN 0.246 8.483 8.310 -0.098 0.014 0.480 4 A N -0.316 122.471 122.820 -0.055 0.000 2.630 4 A HA 0.256 4.566 4.320 -0.017 0.000 0.290 4 A C -0.801 176.784 177.584 0.002 0.000 1.267 4 A CA -1.231 50.797 52.037 -0.015 0.000 0.950 4 A CB -0.031 18.977 19.000 0.014 0.000 1.144 4 A HN -0.629 7.354 8.150 -0.058 0.132 0.527 5 C N 0.773 120.026 119.300 -0.079 0.000 2.634 5 C HA -0.140 4.446 4.460 0.211 0.000 0.417 5 C C 0.972 175.999 174.990 0.061 0.000 1.334 5 C CA 0.508 59.524 59.018 -0.004 0.000 1.829 5 C CB -0.379 27.210 27.740 -0.251 0.000 2.665 5 C HN -0.540 7.409 8.230 -0.166 0.182 0.614 6 A N 7.686 130.581 122.820 0.126 0.000 2.085 6 A HA 0.219 4.567 4.320 0.046 0.000 0.208 6 A C 0.067 177.685 177.584 0.057 0.000 1.191 6 A CA 0.145 52.225 52.037 0.072 0.000 0.799 6 A CB 0.872 19.913 19.000 0.068 0.000 0.877 6 A HN 0.413 8.695 8.150 0.220 0.000 0.473 7 L N -0.065 121.208 121.223 0.085 0.000 2.472 7 L HA 0.170 4.517 4.340 0.011 0.000 0.260 7 L C -1.085 175.797 176.870 0.019 0.000 1.209 7 L CA -2.143 52.718 54.840 0.035 0.000 0.817 7 L CB -0.050 42.014 42.059 0.009 0.000 1.106 7 L HN -0.730 7.593 8.230 0.154 0.000 0.479 8 P HA -0.027 4.391 4.420 -0.003 0.000 0.238 8 P C -1.429 175.870 177.300 -0.002 0.000 1.729 8 P CA -0.109 62.987 63.100 -0.006 0.000 1.055 8 P CB -2.174 29.517 31.700 -0.015 0.000 1.980 9 K N -1.564 118.841 120.400 0.007 0.000 7.188 9 K HA -0.411 3.909 4.320 -0.000 0.000 0.734 9 K C -0.976 175.648 176.600 0.039 0.000 2.514 9 K CA 0.868 57.161 56.287 0.011 0.000 1.818 9 K CB -2.074 30.427 32.500 0.002 0.000 2.025 9 K HN 0.443 8.642 8.250 0.009 0.056 0.292 10 C N 0.066 119.417 119.300 0.086 0.000 2.508 10 C HA 0.048 4.579 4.460 0.119 0.000 0.407 10 C C 0.259 175.332 174.990 0.138 0.000 1.494 10 C CA 0.468 59.590 59.018 0.174 0.000 2.531 10 C CB 1.302 29.323 27.740 0.469 0.000 2.480 10 C HN 0.404 8.666 8.230 0.054 0.000 0.614 11 A N 1.879 124.762 122.820 0.105 0.000 2.507 11 A HA -0.159 4.213 4.320 0.087 0.000 0.281 11 A C 0.244 177.850 177.584 0.037 0.000 1.154 11 A CA 1.005 53.080 52.037 0.064 0.000 0.828 11 A CB -0.688 18.323 19.000 0.018 0.000 1.069 11 A HN 0.155 8.354 8.150 0.082 0.000 0.522 12 A N 3.410 126.256 122.820 0.042 0.000 2.462 12 A HA 0.102 4.434 4.320 0.021 0.000 0.261 12 A C -0.677 176.919 177.584 0.020 0.000 1.323 12 A CA 0.414 52.468 52.037 0.027 0.000 0.913 12 A CB 0.075 19.093 19.000 0.030 0.000 1.028 12 A HN 0.416 8.600 8.150 0.056 0.000 0.511 13 A N -3.088 119.743 122.820 0.018 0.000 2.716 13 A HA 0.043 4.369 4.320 0.009 0.000 0.206 13 A C -1.057 176.533 177.584 0.011 0.000 1.811 13 A CA 0.094 52.139 52.037 0.013 0.000 1.537 13 A CB -0.684 18.324 19.000 0.014 0.000 0.975 13 A HN -0.300 7.765 8.150 0.021 0.098 0.698 14 A N -2.006 120.819 122.820 0.008 0.000 2.578 14 A HA -0.323 3.996 4.320 -0.002 0.000 0.298 14 A C -2.056 175.535 177.584 0.011 0.000 1.472 14 A CA 0.363 52.402 52.037 0.004 0.000 0.734 14 A CB -0.886 18.114 19.000 0.001 0.000 1.091 14 A HN 0.104 8.259 8.150 0.007 0.000 0.426 15 N N -0.304 118.408 118.700 0.021 0.000 2.609 15 N HA 0.156 4.908 4.740 0.021 0.000 0.268 15 N C -0.125 175.415 175.510 0.052 0.000 1.106 15 N CA -0.834 52.233 53.050 0.028 0.000 0.823 15 N CB 0.876 39.378 38.487 0.025 0.000 1.263 15 N HN -0.210 8.185 8.380 0.025 0.000 0.533 16 V N 5.570 125.515 119.914 0.053 0.000 2.332 16 V HA -0.450 3.766 4.120 0.160 0.000 0.248 16 V C 1.030 177.171 176.094 0.079 0.000 1.055 16 V CA 3.198 65.560 62.300 0.104 0.000 1.038 16 V CB 0.199 32.069 31.823 0.078 0.000 0.651 16 V HN 0.653 8.863 8.190 0.034 0.000 0.450 17 A N -0.750 122.080 122.820 0.018 0.000 1.873 17 A HA -0.373 3.918 4.320 -0.048 0.000 0.218 17 A C 1.415 178.953 177.584 -0.077 0.000 1.193 17 A CA 3.560 55.578 52.037 -0.032 0.000 0.629 17 A CB -1.035 17.951 19.000 -0.023 0.000 0.826 17 A HN -0.125 8.029 8.150 0.020 0.008 0.447 18 A N -3.752 119.048 122.820 -0.034 0.000 2.076 18 A HA -0.211 4.066 4.320 -0.072 0.000 0.220 18 A C 0.528 178.032 177.584 -0.134 0.000 1.160 18 A CA 2.181 54.190 52.037 -0.045 0.000 0.653 18 A CB -0.545 18.473 19.000 0.029 0.000 0.801 18 A HN 0.204 8.355 8.150 0.001 0.000 0.455 19 H N -2.084 116.885 119.070 -0.169 0.000 2.316 19 H HA -0.073 4.460 4.556 -0.039 0.000 0.314 19 H C 2.131 177.215 175.328 -0.407 0.000 1.057 19 H CA 2.105 58.047 56.048 -0.176 0.000 1.402 19 H CB 0.783 30.555 29.762 0.018 0.000 1.443 19 H HN -0.657 7.481 8.280 0.061 0.179 0.559 20 M N -1.320 117.864 119.600 -0.693 0.000 2.331 20 M HA -0.320 3.669 4.480 -0.817 0.000 0.260 20 M C 1.348 177.372 176.300 -0.461 0.000 1.072 20 M CA 3.371 58.318 55.300 -0.588 0.000 1.065 20 M CB 0.039 32.511 32.600 -0.215 0.000 1.392 20 M HN 0.520 8.580 8.290 -0.205 0.107 0.427 21 T N -2.646 111.609 114.554 -0.498 0.000 2.869 21 T HA -0.301 3.917 4.350 -0.220 0.000 0.270 21 T C 1.026 175.545 174.700 -0.302 0.000 1.082 21 T CA 2.345 64.229 62.100 -0.361 0.000 1.123 21 T CB 0.331 69.007 68.868 -0.319 0.000 0.856 21 T HN -0.495 7.390 8.240 -0.507 0.050 0.499 22 H N -5.654 113.333 119.070 -0.139 0.000 2.824 22 H HA 0.241 4.754 4.556 -0.072 0.000 0.238 22 H C -0.428 174.825 175.328 -0.125 0.000 0.931 22 H CA 0.728 56.716 56.048 -0.100 0.000 1.090 22 H CB 1.621 31.347 29.762 -0.061 0.000 1.433 22 H HN -0.130 7.391 8.280 -1.012 0.152 0.437 23 C N -0.229 119.076 119.300 0.008 0.000 2.574 23 C HA 0.023 4.521 4.460 0.063 0.000 0.335 23 C C -0.565 174.355 174.990 -0.116 0.000 1.493 23 C CA 1.171 60.162 59.018 -0.044 0.000 2.217 23 C CB 0.162 27.824 27.740 -0.129 0.000 2.056 23 C HN -0.306 7.799 8.230 -0.210 0.000 0.607 24 A N -1.757 121.046 122.820 -0.027 0.000 2.429 24 A HA -0.352 3.987 4.320 0.031 0.000 0.290 24 A C -1.803 175.774 177.584 -0.013 0.000 1.439 24 A CA 0.917 52.949 52.037 -0.007 0.000 0.731 24 A CB -1.415 17.567 19.000 -0.030 0.000 1.138 24 A HN 0.327 8.500 8.150 0.040 0.000 0.384 25 K N 0.000 120.402 120.400 0.003 0.000 0.000 25 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 25 K CA 0.000 56.288 56.287 0.002 0.000 0.000 25 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 25 K HN 0.000 8.260 8.250 0.016 0.000 0.000