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 2esx_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRKSIHIGPG RAFYTTGEI 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 3 T HA 0.000 4.361 4.350 0.018 0.000 0.228 3 T C 0.000 174.712 174.700 0.020 0.000 1.109 3 T CA 0.000 62.110 62.100 0.017 0.000 1.349 3 T CB 0.000 68.876 68.868 0.014 0.000 0.612 4 R N 2.696 123.211 120.500 0.025 0.000 2.977 4 R HA 0.074 4.429 4.340 0.026 0.000 0.161 4 R C -1.444 174.878 176.300 0.037 0.000 0.805 4 R CA 0.179 56.296 56.100 0.029 0.000 1.044 4 R CB 1.429 31.746 30.300 0.028 0.000 1.433 4 R HN 0.156 8.442 8.270 0.027 0.000 0.570 5 K N -2.226 118.201 120.400 0.044 0.000 3.533 5 K HA 0.110 4.462 4.320 0.053 0.000 0.377 5 K C -1.950 174.693 176.600 0.070 0.000 1.081 5 K CA -0.274 56.048 56.287 0.058 0.000 0.823 5 K CB 1.558 34.100 32.500 0.070 0.000 1.496 5 K HN -0.251 8.024 8.250 0.042 0.000 0.480 6 S N 0.470 116.225 115.700 0.091 0.000 2.356 6 S HA 0.237 4.781 4.470 0.124 0.000 0.171 6 S C -2.035 172.665 174.600 0.168 0.000 1.399 6 S CA -0.382 57.886 58.200 0.113 0.000 1.225 6 S CB 1.082 64.321 63.200 0.066 0.000 1.271 6 S HN 0.242 8.611 8.310 0.097 0.000 0.427 7 I N 3.508 124.190 120.570 0.186 0.000 2.321 7 I HA 0.555 5.140 4.170 0.232 -0.277 0.291 7 I C 0.231 176.480 176.117 0.220 0.000 0.998 7 I CA -1.671 59.743 61.300 0.190 0.000 1.227 7 I CB 0.418 38.483 38.000 0.108 0.000 1.368 7 I HN -0.145 8.156 8.210 0.152 0.000 0.466 8 H N 9.658 128.735 119.070 0.011 0.000 2.340 8 H HA 0.217 4.734 4.556 -0.064 0.000 0.233 8 H C -1.392 173.872 175.328 -0.107 0.000 1.435 8 H CA -0.921 55.087 56.048 -0.066 0.000 1.389 8 H CB -0.144 29.550 29.762 -0.113 0.000 1.491 8 H HN 0.232 8.684 8.280 0.287 0.000 0.518 9 I N -0.409 120.111 120.570 -0.084 0.000 2.392 9 I HA 0.131 4.419 4.170 -0.088 -0.171 0.295 9 I C 0.296 176.335 176.117 -0.130 0.000 0.985 9 I CA -0.231 60.990 61.300 -0.132 0.000 1.221 9 I CB 1.254 39.096 38.000 -0.263 0.000 1.366 9 I HN -0.329 7.817 8.210 -0.107 0.000 0.467 10 G N 5.801 114.541 108.800 -0.100 0.000 2.474 10 G HA2 0.303 4.204 3.960 -0.098 0.000 0.205 10 G HA3 0.303 4.216 3.960 -0.078 0.000 0.205 10 G C -0.853 174.007 174.900 -0.065 0.000 1.934 10 G CA 0.465 45.513 45.100 -0.086 0.000 0.713 10 G HN 0.332 8.573 8.290 -0.082 0.000 0.773 11 P HA -0.080 4.323 4.420 -0.029 0.000 0.221 11 P C -0.025 177.259 177.300 -0.027 0.000 1.145 11 P CA 0.520 63.603 63.100 -0.029 0.000 0.795 11 P CB 0.048 31.739 31.700 -0.014 0.000 0.775 12 G N -4.983 103.796 108.800 -0.036 0.000 2.159 12 G HA2 -0.263 3.649 3.960 -0.080 0.000 0.170 12 G HA3 -0.263 3.682 3.960 -0.025 0.000 0.170 12 G C 0.065 174.970 174.900 0.009 0.000 1.007 12 G CA -0.363 44.715 45.100 -0.036 0.000 0.672 12 G HN 0.104 8.323 8.290 -0.043 0.046 0.507 13 R N -0.814 119.704 120.500 0.030 0.000 2.342 13 R HA 0.108 4.505 4.340 0.094 0.000 0.204 13 R C -0.004 176.377 176.300 0.135 0.000 0.882 13 R CA 0.188 56.336 56.100 0.079 0.000 1.041 13 R CB 1.047 31.385 30.300 0.063 0.000 1.188 13 R HN 0.013 8.291 8.270 0.013 0.000 0.598 14 A N 1.944 124.834 122.820 0.117 0.000 2.666 14 A HA 0.169 4.685 4.320 0.328 0.000 0.312 14 A C -1.964 175.793 177.584 0.289 0.000 1.471 14 A CA -0.577 51.596 52.037 0.227 0.000 1.134 14 A CB -0.563 18.491 19.000 0.090 0.000 1.129 14 A HN -0.204 7.978 8.150 0.053 0.000 0.539 15 F N 5.703 125.798 119.950 0.242 0.000 2.467 15 F HA 0.125 4.753 4.527 0.169 0.000 0.349 15 F C -2.125 173.805 175.800 0.217 0.000 1.182 15 F CA -2.722 55.388 58.000 0.184 0.000 1.279 15 F CB -0.210 38.841 39.000 0.085 0.000 1.626 15 F HN -0.157 8.407 8.300 0.441 0.000 0.596 16 Y N 5.794 126.259 120.300 0.276 0.000 2.504 16 Y HA 0.078 4.724 4.550 0.160 0.000 0.351 16 Y C -0.937 175.089 175.900 0.209 0.000 0.988 16 Y CA -1.487 56.726 58.100 0.189 0.000 1.239 16 Y CB 0.050 38.574 38.460 0.108 0.000 1.128 16 Y HN -0.533 8.101 8.280 0.590 0.000 0.525 17 T N 4.082 118.775 114.554 0.232 0.000 2.893 17 T HA 0.285 4.767 4.350 0.220 0.000 0.324 17 T C -0.650 174.100 174.700 0.083 0.000 1.082 17 T CA -1.815 60.390 62.100 0.175 0.000 0.983 17 T CB 0.154 69.099 68.868 0.128 0.000 1.005 17 T HN 0.123 8.431 8.240 0.113 0.000 0.475 18 T N 2.907 117.515 114.554 0.091 0.000 2.829 18 T HA 0.227 4.595 4.350 0.029 0.000 0.280 18 T C 0.060 174.787 174.700 0.044 0.000 0.999 18 T CA -1.519 60.612 62.100 0.051 0.000 0.983 18 T CB 2.176 71.075 68.868 0.052 0.000 0.968 18 T HN -0.477 7.836 8.240 0.122 0.000 0.446 19 G N 2.273 111.089 108.800 0.027 0.000 2.380 19 G HA2 -0.131 3.846 3.960 0.028 0.000 0.242 19 G HA3 -0.131 3.839 3.960 0.016 0.000 0.242 19 G C 0.077 174.991 174.900 0.024 0.000 1.298 19 G CA -0.305 44.809 45.100 0.023 0.000 0.878 19 G HN 0.183 8.484 8.290 0.018 0.000 0.542 20 E N 5.560 125.775 120.200 0.026 0.000 2.368 20 E HA 0.180 4.544 4.350 0.023 0.000 0.283 20 E C -1.018 175.592 176.600 0.017 0.000 1.476 20 E CA -0.907 55.507 56.400 0.024 0.000 1.786 20 E CB -1.686 28.031 29.700 0.029 0.000 1.518 20 E HN 0.373 8.749 8.360 0.028 0.000 0.456 21 I N 0.000 120.578 120.570 0.014 0.000 2.984 21 I HA 0.000 4.176 4.170 0.010 0.000 0.288 21 I CA 0.000 61.306 61.300 0.010 0.000 1.566 21 I CB 0.000 38.005 38.000 0.008 0.000 1.214 21 I HN 0.000 8.135 8.210 0.014 0.083 0.494