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 3e8c_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.726 174.700 0.044 0.000 1.109 5 T CA 0.000 62.115 62.100 0.025 0.000 1.349 5 T CB 0.000 68.876 68.868 0.014 0.000 0.612 6 T N 0.011 114.599 114.554 0.057 0.000 0.541 6 T HA -0.239 4.111 4.350 -0.000 0.000 0.774 6 T C 0.204 174.990 174.700 0.143 0.000 0.992 6 T CA 0.659 62.819 62.100 0.099 0.000 4.077 6 T CB -1.394 67.527 68.868 0.090 0.000 2.303 6 T HN 0.337 nan 8.240 nan 0.000 0.398 7 Y N 2.451 122.791 120.300 0.067 0.000 2.274 7 Y HA 0.185 4.735 4.550 0.000 0.000 0.290 7 Y C 2.821 178.805 175.900 0.140 0.000 1.145 7 Y CA 2.682 60.856 58.100 0.122 0.000 1.203 7 Y CB -0.854 37.662 38.460 0.094 0.000 0.984 7 Y HN 1.002 nan 8.280 nan 0.000 0.533 8 A N -0.181 122.758 122.820 0.198 0.000 1.933 8 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 8 A C 1.850 179.460 177.584 0.043 0.000 1.175 8 A CA 1.963 54.066 52.037 0.110 0.000 0.628 8 A CB -0.643 18.413 19.000 0.094 0.000 0.814 8 A HN 0.460 nan 8.150 nan 0.000 0.444 9 D N -1.106 119.326 120.400 0.054 0.000 2.144 9 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 9 D C 1.526 177.852 176.300 0.045 0.000 0.978 9 D CA 0.977 55.002 54.000 0.040 0.000 0.833 9 D CB -0.436 40.394 40.800 0.050 0.000 0.961 9 D HN 0.436 nan 8.370 nan 0.000 0.470 10 F N 1.421 121.275 119.950 -0.159 0.000 2.134 10 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 10 F C 1.962 177.627 175.800 -0.225 0.000 1.097 10 F CA 0.785 58.647 58.000 -0.232 0.000 1.264 10 F CB -0.141 38.616 39.000 -0.405 0.000 1.001 10 F HN -0.149 nan 8.300 nan 0.000 0.479 11 I N 0.523 120.901 120.570 -0.320 0.000 2.252 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 11 I C 2.715 178.710 176.117 -0.204 0.000 1.102 11 I CA 1.400 62.517 61.300 -0.307 0.000 1.385 11 I CB -2.074 35.850 38.000 -0.125 0.000 1.064 11 I HN 0.192 nan 8.210 nan 0.000 0.414 12 A N 0.674 123.424 122.820 -0.116 0.000 1.933 12 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 12 A C 1.574 179.108 177.584 -0.084 0.000 1.175 12 A CA 1.155 53.148 52.037 -0.073 0.000 0.628 12 A CB -0.768 18.213 19.000 -0.032 0.000 0.814 12 A HN 0.536 nan 8.150 nan 0.000 0.444 13 S N -0.074 115.565 115.700 -0.101 0.000 2.505 13 S HA 0.412 4.882 4.470 -0.000 0.000 0.276 13 S C 0.877 175.380 174.600 -0.163 0.000 1.274 13 S CA -0.061 58.083 58.200 -0.094 0.000 1.053 13 S CB 1.186 64.360 63.200 -0.043 0.000 0.919 13 S HN 0.675 nan 8.310 nan 0.000 0.490 14 G N 2.839 111.570 108.800 -0.114 0.000 3.262 14 G HA2 0.067 4.027 3.960 -0.000 0.000 0.222 14 G HA3 0.067 4.027 3.960 -0.000 0.000 0.222 14 G C 0.692 175.513 174.900 -0.132 0.000 1.269 14 G CA -0.564 44.463 45.100 -0.123 0.000 1.032 14 G HN 0.798 nan 8.290 nan 0.000 0.502 15 R N 0.187 120.582 120.500 -0.175 0.000 2.791 15 R HA 0.100 4.440 4.340 -0.000 0.000 0.357 15 R C 1.455 177.625 176.300 -0.218 0.000 1.173 15 R CA 0.413 56.443 56.100 -0.117 0.000 1.060 15 R CB 0.190 30.485 30.300 -0.008 0.000 1.406 15 R HN 0.333 nan 8.270 nan 0.000 0.580 16 T N -3.437 110.885 114.554 -0.386 0.000 3.057 16 T HA 0.091 4.441 4.350 -0.000 0.000 0.254 16 T C 1.202 175.823 174.700 -0.131 0.000 1.094 16 T CA 0.111 61.943 62.100 -0.446 0.000 1.088 16 T CB 0.471 68.986 68.868 -0.588 0.000 0.934 16 T HN 0.211 nan 8.240 nan 0.000 0.497 17 G N 1.053 109.798 108.800 -0.092 0.000 2.588 17 G HA2 0.459 4.419 3.960 -0.000 0.000 0.281 17 G HA3 0.459 4.419 3.960 -0.000 0.000 0.281 17 G C -0.420 174.480 174.900 0.001 0.000 1.236 17 G CA -1.168 43.911 45.100 -0.034 0.000 0.969 17 G HN 0.383 nan 8.290 nan 0.000 0.504 18 R N 0.003 120.508 120.500 0.008 0.000 2.502 18 R HA 0.076 4.416 4.340 -0.000 0.000 0.292 18 R C -0.062 176.249 176.300 0.018 0.000 0.998 18 R CA 0.385 56.496 56.100 0.018 0.000 1.056 18 R CB 0.485 30.793 30.300 0.014 0.000 0.939 18 R HN 0.359 nan 8.270 nan 0.000 0.411 19 R N 2.581 123.098 120.500 0.028 0.000 2.207 19 R HA 0.165 4.505 4.340 -0.000 0.000 0.334 19 R C -0.253 176.062 176.300 0.025 0.000 1.013 19 R CA -0.638 55.480 56.100 0.029 0.000 0.858 19 R CB 0.698 31.022 30.300 0.041 0.000 1.094 19 R HN 0.465 nan 8.270 nan 0.000 0.457 20 N N 1.382 120.097 118.700 0.024 0.000 2.525 20 N HA 0.154 4.894 4.740 -0.000 0.000 0.271 20 N C -0.079 175.451 175.510 0.035 0.000 1.194 20 N CA -0.073 52.991 53.050 0.023 0.000 0.964 20 N CB 1.180 39.681 38.487 0.022 0.000 1.126 20 N HN 0.607 nan 8.380 nan 0.000 0.452 21 A N 1.542 124.380 122.820 0.030 0.000 2.386 21 A HA 0.350 4.670 4.320 -0.000 0.000 0.246 21 A C 0.709 178.343 177.584 0.084 0.000 1.089 21 A CA -0.452 51.610 52.037 0.042 0.000 0.790 21 A CB -0.073 18.944 19.000 0.027 0.000 1.042 21 A HN 0.740 nan 8.150 nan 0.000 0.497 22 I N -0.937 119.689 120.570 0.093 0.000 2.577 22 I HA 0.594 4.764 4.170 -0.000 0.000 0.300 22 I C 0.491 176.732 176.117 0.207 0.000 0.990 22 I CA -0.704 60.679 61.300 0.139 0.000 1.283 22 I CB 1.180 39.216 38.000 0.060 0.000 1.411 22 I HN 0.944 nan 8.210 nan 0.000 0.515 23 H N 2.451 121.523 119.070 0.002 0.000 5.260 23 H HA 0.445 5.001 4.556 0.000 0.000 0.088 23 H C -0.696 174.633 175.328 0.001 0.000 1.309 23 H CA -0.198 55.851 56.048 0.002 0.000 0.380 23 H CB -0.670 29.093 29.762 0.002 0.000 1.656 23 H HN 0.604 nan 8.280 nan 0.000 0.116 24 D N 0.000 120.139 120.400 -0.435 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 24 D CA 0.000 53.865 54.000 -0.225 0.000 0.000 24 D CB 0.000 40.715 40.800 -0.142 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000