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 2znf_1_A 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 4.069 4.120 -0.084 0.000 0.244 1 V C 0.000 176.012 176.094 -0.136 0.000 1.182 1 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 1 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 2 K N 3.255 123.571 120.400 -0.140 0.000 7.654 2 K HA -0.187 4.021 4.320 -0.187 0.000 0.627 2 K C -1.959 174.539 176.600 -0.171 0.000 2.541 2 K CA 0.000 56.189 56.287 -0.164 0.000 1.972 2 K CB -0.910 31.506 32.500 -0.141 0.000 2.454 2 K HN 0.083 8.258 8.250 -0.125 0.000 0.316 3 C N 5.148 124.345 119.300 -0.172 0.000 2.520 3 C HA 0.115 4.617 4.460 -0.046 -0.070 0.369 3 C C 1.461 176.475 174.990 0.039 0.000 1.244 3 C CA 0.105 59.075 59.018 -0.081 0.000 1.677 3 C CB -1.845 25.803 27.740 -0.153 0.000 2.324 3 C HN 0.277 8.380 8.230 -0.212 0.000 0.557 4 F N 8.319 128.263 119.950 -0.011 0.000 2.082 4 F HA -0.363 4.160 4.527 -0.007 0.000 0.298 4 F C 0.770 176.575 175.800 0.009 0.000 1.091 4 F CA 2.879 60.879 58.000 0.001 0.000 1.230 4 F CB 0.134 39.138 39.000 0.007 0.000 0.983 4 F HN 0.570 8.952 8.300 0.138 0.000 0.485 5 N N -2.127 116.738 118.700 0.275 0.000 2.083 5 N HA -0.104 4.716 4.740 0.133 0.000 0.190 5 N C 0.828 176.413 175.510 0.125 0.000 1.047 5 N CA 2.174 55.317 53.050 0.156 0.000 0.845 5 N CB 0.522 39.078 38.487 0.115 0.000 1.025 5 N HN 0.179 8.693 8.380 0.257 0.021 0.428 6 C N -3.069 116.302 119.300 0.119 0.000 3.038 6 C HA 0.543 5.051 4.460 0.080 0.000 0.279 6 C C 1.312 176.342 174.990 0.067 0.000 1.276 6 C CA -0.614 58.462 59.018 0.098 0.000 1.697 6 C CB 2.117 29.936 27.740 0.131 0.000 2.032 6 C HN -0.208 8.105 8.230 0.139 0.000 0.636 7 G N 1.619 110.444 108.800 0.043 0.000 2.336 7 G HA2 -0.403 3.557 3.960 0.000 0.000 0.233 7 G HA3 -0.403 3.566 3.960 0.015 0.000 0.233 7 G C -0.770 174.111 174.900 -0.032 0.000 1.053 7 G CA 0.208 45.312 45.100 0.007 0.000 0.625 7 G HN -0.043 8.281 8.290 0.055 0.000 0.511 8 K N 1.692 122.073 120.400 -0.031 0.000 2.298 8 K HA 0.051 4.354 4.320 -0.029 0.000 0.280 8 K C -0.514 175.987 176.600 -0.165 0.000 1.032 8 K CA -1.094 55.163 56.287 -0.049 0.000 0.958 8 K CB 0.726 33.254 32.500 0.047 0.000 0.978 8 K HN -0.416 7.731 8.250 0.010 0.109 0.472 9 E N 6.452 126.584 120.200 -0.113 0.000 1.924 9 E HA 0.015 4.275 4.350 -0.149 0.000 0.261 9 E C -0.962 175.566 176.600 -0.120 0.000 1.088 9 E CA -0.077 56.251 56.400 -0.120 0.000 0.909 9 E CB -1.665 27.994 29.700 -0.068 0.000 1.112 9 E HN 0.218 8.542 8.360 -0.061 0.000 0.425 10 G N 5.860 114.537 108.800 -0.204 0.000 4.170 10 G HA2 0.056 3.989 3.960 -0.046 0.000 0.143 10 G HA3 0.056 3.949 3.960 -0.112 0.000 0.143 10 G C -1.160 173.648 174.900 -0.153 0.000 1.261 10 G CA 0.608 45.619 45.100 -0.148 0.000 1.043 10 G HN 0.281 8.412 8.290 -0.265 0.000 0.382 11 H N 0.114 119.186 119.070 0.003 0.000 2.946 11 H HA 0.427 4.987 4.556 0.006 0.000 0.365 11 H C -1.400 173.937 175.328 0.015 0.000 1.197 11 H CA -1.378 54.675 56.048 0.009 0.000 1.131 11 H CB 2.476 32.245 29.762 0.012 0.000 1.849 11 H HN -0.218 7.456 8.280 -1.011 0.000 0.555 12 I N -6.042 114.606 120.570 0.130 0.000 2.764 12 I HA 0.265 4.476 4.170 0.068 0.000 0.294 12 I C 0.027 176.271 176.117 0.212 0.000 1.045 12 I CA -1.481 59.893 61.300 0.122 0.000 1.340 12 I CB 1.656 39.709 38.000 0.089 0.000 1.436 12 I HN -0.086 8.222 8.210 0.163 0.000 0.567 13 A N 1.793 124.722 122.820 0.182 0.000 1.930 13 A HA -0.192 4.255 4.320 0.212 0.000 0.217 13 A C 2.393 180.050 177.584 0.122 0.000 1.175 13 A CA 2.469 54.615 52.037 0.181 0.000 0.627 13 A CB -0.119 18.996 19.000 0.193 0.000 0.815 13 A HN 0.375 8.624 8.150 0.166 0.000 0.443 14 R N -1.069 119.490 120.500 0.098 0.000 2.148 14 R HA -0.168 4.203 4.340 0.052 0.000 0.227 14 R C 0.402 176.725 176.300 0.039 0.000 1.103 14 R CA 1.861 57.996 56.100 0.058 0.000 0.983 14 R CB -0.220 30.112 30.300 0.052 0.000 0.874 14 R HN 0.094 8.370 8.270 0.111 0.060 0.451 15 N N -3.233 115.490 118.700 0.039 0.000 2.390 15 N HA -0.034 4.710 4.740 0.006 0.000 0.259 15 N C -1.403 174.097 175.510 -0.016 0.000 1.395 15 N CA -0.721 52.336 53.050 0.011 0.000 0.852 15 N CB 0.765 39.256 38.487 0.006 0.000 1.371 15 N HN 0.007 8.409 8.380 0.058 0.013 0.491 16 C N 0.723 120.022 119.300 -0.001 0.000 2.401 16 C HA -0.242 4.059 4.460 -0.265 0.000 0.386 16 C C 1.406 176.312 174.990 -0.140 0.000 1.411 16 C CA 1.342 60.302 59.018 -0.097 0.000 1.575 16 C CB 0.488 28.264 27.740 0.059 0.000 2.564 16 C HN -0.628 7.571 8.230 0.060 0.067 0.580 17 R N 7.560 127.908 120.500 -0.253 0.000 3.534 17 R HA 0.147 4.425 4.340 -0.103 0.000 0.312 17 R C -1.367 174.870 176.300 -0.105 0.000 1.419 17 R CA -0.388 55.616 56.100 -0.161 0.000 1.262 17 R CB -1.225 28.970 30.300 -0.176 0.000 1.437 17 R HN 0.519 8.497 8.270 -0.487 0.000 0.627 18 A N 0.000 122.782 122.820 -0.064 0.000 0.000 18 A HA 0.000 4.309 4.320 -0.018 0.000 0.000 18 A CA 0.000 52.025 52.037 -0.020 0.000 0.000 18 A CB 0.000 19.008 19.000 0.014 0.000 0.000 18 A HN 0.000 8.032 8.150 -0.060 0.082 0.000