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 1hvo_1_E DATA FIRST_RESID 1 DATA SEQUENCE VKCFNCGKEG HIARNCRA 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 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 1 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 2 K N 0.720 121.110 120.400 -0.016 0.000 2.156 2 K HA 0.375 4.734 4.320 -0.041 -0.063 0.254 2 K C -1.331 175.268 176.600 -0.001 0.000 0.950 2 K CA -1.411 54.879 56.287 0.005 0.000 0.849 2 K CB 1.136 33.696 32.500 0.099 0.000 1.100 2 K HN -0.068 8.175 8.250 -0.012 0.000 0.434 3 C N 3.227 122.457 119.300 -0.117 0.000 2.657 3 C HA -0.142 4.327 4.460 -0.053 -0.041 0.420 3 C C 0.029 175.121 174.990 0.169 0.000 1.323 3 C CA 1.560 60.516 59.018 -0.102 0.000 1.894 3 C CB 0.264 27.709 27.740 -0.491 0.000 2.681 3 C HN 0.420 8.425 8.230 -0.216 0.096 0.613 4 F N 4.619 124.529 119.950 -0.066 0.000 2.724 4 F HA 0.117 4.624 4.527 -0.034 0.000 0.306 4 F C 0.453 176.249 175.800 -0.008 0.000 1.100 4 F CA -0.063 57.918 58.000 -0.031 0.000 1.255 4 F CB 0.380 39.367 39.000 -0.022 0.000 1.072 4 F HN 0.375 8.824 8.300 0.249 0.000 0.589 5 N N 0.284 119.055 118.700 0.118 0.000 2.120 5 N HA -0.214 4.560 4.740 0.056 0.000 0.188 5 N C 1.096 176.621 175.510 0.025 0.000 1.024 5 N CA 2.635 55.728 53.050 0.071 0.000 0.852 5 N CB 0.435 38.984 38.487 0.104 0.000 1.003 5 N HN -0.111 8.348 8.380 0.132 0.000 0.424 6 C N -7.033 112.290 119.300 0.037 0.000 2.628 6 C HA 0.563 5.021 4.460 -0.003 0.000 0.393 6 C C 0.935 175.897 174.990 -0.046 0.000 1.328 6 C CA -0.068 58.961 59.018 0.018 0.000 2.079 6 C CB 3.018 30.816 27.740 0.096 0.000 2.663 6 C HN -0.454 7.823 8.230 0.078 0.000 0.557 7 G N 2.248 111.015 108.800 -0.054 0.000 2.138 7 G HA2 -0.310 3.720 3.960 -0.080 0.000 0.193 7 G HA3 -0.310 3.573 3.960 -0.129 0.000 0.193 7 G C -1.079 173.806 174.900 -0.025 0.000 0.998 7 G CA -0.119 44.933 45.100 -0.081 0.000 0.668 7 G HN -0.013 8.263 8.290 -0.024 0.000 0.516 8 K N -1.034 119.354 120.400 -0.020 0.000 2.148 8 K HA 0.203 4.528 4.320 0.008 0.000 0.239 8 K C -1.769 174.778 176.600 -0.089 0.000 1.018 8 K CA -1.368 54.914 56.287 -0.009 0.000 0.923 8 K CB 1.680 34.236 32.500 0.094 0.000 1.117 8 K HN -0.778 7.456 8.250 -0.026 0.000 0.477 9 E N -1.087 119.088 120.200 -0.041 0.000 2.216 9 E HA -0.001 4.314 4.350 -0.059 0.000 0.279 9 E C 0.535 177.103 176.600 -0.054 0.000 0.997 9 E CA -0.283 56.090 56.400 -0.046 0.000 0.817 9 E CB 0.381 30.080 29.700 -0.001 0.000 1.096 9 E HN 0.034 8.400 8.360 0.009 0.000 0.393 10 G N 8.966 117.721 108.800 -0.075 0.000 2.248 10 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.263 10 G HA3 -0.324 3.651 3.960 0.024 0.000 0.263 10 G C -1.501 173.425 174.900 0.044 0.000 1.082 10 G CA 0.747 45.840 45.100 -0.011 0.000 0.863 10 G HN 0.253 8.497 8.290 -0.076 0.000 0.495 11 H N -4.860 114.226 119.070 0.026 0.000 2.883 11 H HA 0.199 4.766 4.556 0.018 0.000 0.277 11 H C -2.588 172.759 175.328 0.031 0.000 1.451 11 H CA -1.561 54.501 56.048 0.024 0.000 1.157 11 H CB 1.043 30.817 29.762 0.020 0.000 1.851 11 H HN -0.552 7.560 8.280 -0.278 0.000 0.566 12 I N -2.214 118.487 120.570 0.218 0.000 2.603 12 I HA 0.257 4.451 4.170 0.040 0.000 0.300 12 I C -0.406 175.818 176.117 0.179 0.000 1.017 12 I CA -2.554 58.817 61.300 0.119 0.000 1.098 12 I CB 3.288 41.337 38.000 0.083 0.000 1.279 12 I HN 0.047 8.448 8.210 0.317 0.000 0.437 13 A N 8.319 131.207 122.820 0.112 0.000 1.933 13 A HA -0.147 4.262 4.320 0.149 0.000 0.218 13 A C 1.874 179.517 177.584 0.099 0.000 1.175 13 A CA 2.747 54.856 52.037 0.119 0.000 0.628 13 A CB -0.368 18.693 19.000 0.101 0.000 0.814 13 A HN 0.475 8.670 8.150 0.077 0.000 0.444 14 R N -2.792 117.753 120.500 0.076 0.000 2.241 14 R HA -0.227 4.141 4.340 0.047 0.000 0.224 14 R C 0.090 176.418 176.300 0.048 0.000 1.101 14 R CA 1.933 58.064 56.100 0.053 0.000 0.995 14 R CB -0.263 30.061 30.300 0.039 0.000 0.870 14 R HN 0.262 8.574 8.270 0.070 0.000 0.463 15 N N -4.180 114.558 118.700 0.062 0.000 2.238 15 N HA 0.062 4.816 4.740 0.023 0.000 0.235 15 N C -1.325 174.195 175.510 0.016 0.000 1.209 15 N CA -0.145 52.926 53.050 0.036 0.000 0.879 15 N CB 1.199 39.705 38.487 0.032 0.000 1.136 15 N HN -0.448 7.925 8.380 0.093 0.063 0.517 16 C N 1.251 120.578 119.300 0.045 0.000 2.499 16 C HA 0.064 4.502 4.460 -0.036 0.000 0.386 16 C C 1.425 176.409 174.990 -0.009 0.000 1.293 16 C CA 0.760 59.797 59.018 0.033 0.000 1.884 16 C CB -0.502 27.313 27.740 0.125 0.000 2.509 16 C HN -0.179 8.021 8.230 0.066 0.069 0.566 17 R N 7.752 128.217 120.500 -0.059 0.000 2.066 17 R HA -0.140 4.183 4.340 -0.028 0.000 0.232 17 R C -0.143 176.148 176.300 -0.014 0.000 1.131 17 R CA 0.668 56.743 56.100 -0.042 0.000 0.955 17 R CB 0.153 30.415 30.300 -0.064 0.000 0.851 17 R HN 0.658 8.849 8.270 -0.131 0.000 0.432 18 A N 0.000 122.818 122.820 -0.003 0.000 0.000 18 A HA 0.000 4.347 4.320 0.045 0.000 0.000 18 A CA 0.000 52.049 52.037 0.020 0.000 0.000 18 A CB 0.000 19.014 19.000 0.024 0.000 0.000 18 A HN 0.000 8.136 8.150 -0.024 0.000 0.000