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 2fff_1_A DATA FIRST_RESID 105 DATA SEQUENCE ISEITYSDGT VIASI 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 105 I HA 0.000 nan 4.170 nan 0.000 0.288 105 I C 0.000 176.114 176.117 -0.005 0.000 1.063 105 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 105 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 106 S N 4.476 120.172 115.700 -0.007 0.000 2.499 106 S HA 0.507 4.977 4.470 0.000 0.000 0.279 106 S C -0.227 174.366 174.600 -0.012 0.000 1.219 106 S CA -0.496 57.698 58.200 -0.009 0.000 1.062 106 S CB 1.316 64.509 63.200 -0.011 0.000 0.978 106 S HN 0.440 nan 8.310 nan 0.000 0.489 107 E N 2.037 122.229 120.200 -0.013 0.000 2.195 107 E HA 0.477 4.828 4.350 0.000 0.000 0.271 107 E C -0.948 175.634 176.600 -0.029 0.000 0.923 107 E CA -0.538 55.851 56.400 -0.018 0.000 0.790 107 E CB 1.800 31.495 29.700 -0.009 0.000 1.155 107 E HN 0.466 nan 8.360 nan 0.000 0.402 108 I N 2.130 122.672 120.570 -0.046 0.000 2.378 108 I HA 0.243 4.413 4.170 0.000 0.000 0.291 108 I C 0.012 176.069 176.117 -0.100 0.000 0.992 108 I CA -0.378 60.878 61.300 -0.072 0.000 1.154 108 I CB 1.758 39.703 38.000 -0.092 0.000 1.315 108 I HN 0.499 nan 8.210 nan 0.000 0.448 109 T N 2.043 116.542 114.554 -0.091 0.000 2.908 109 T HA 0.553 4.903 4.350 0.000 0.000 0.290 109 T C -0.258 174.376 174.700 -0.111 0.000 1.034 109 T CA -0.641 61.413 62.100 -0.076 0.000 1.010 109 T CB 1.088 69.963 68.868 0.012 0.000 1.068 109 T HN 0.210 nan 8.240 nan 0.000 0.481 110 Y N 1.297 121.597 120.300 -0.000 0.000 2.469 110 Y HA 0.148 4.698 4.550 -0.000 0.000 0.353 110 Y C 2.559 178.459 175.900 -0.000 0.000 1.269 110 Y CA 0.694 58.794 58.100 -0.000 0.000 1.504 110 Y CB 0.283 38.743 38.460 -0.000 0.000 1.369 110 Y HN 0.931 nan 8.280 nan 0.000 0.654 111 S N -0.568 115.241 115.700 0.183 0.000 2.440 111 S HA -0.216 4.254 4.470 0.000 0.000 0.238 111 S C 0.974 175.620 174.600 0.077 0.000 1.010 111 S CA 1.407 59.664 58.200 0.095 0.000 0.972 111 S CB -0.466 62.779 63.200 0.075 0.000 0.774 111 S HN 0.823 nan 8.310 nan 0.000 0.501 112 D N 0.154 120.610 120.400 0.094 0.000 2.342 112 D HA 0.280 4.920 4.640 0.000 0.000 0.221 112 D C 1.349 177.686 176.300 0.062 0.000 1.101 112 D CA 0.452 54.486 54.000 0.058 0.000 0.837 112 D CB -0.467 40.351 40.800 0.030 0.000 0.938 112 D HN 0.526 nan 8.370 nan 0.000 0.508 113 G N -0.123 108.725 108.800 0.081 0.000 2.199 113 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 113 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 113 G C 0.477 175.429 174.900 0.088 0.000 0.982 113 G CA 0.382 45.522 45.100 0.066 0.000 0.632 113 G HN 0.459 nan 8.290 nan 0.000 0.529 114 T N 1.744 116.380 114.554 0.137 0.000 2.888 114 T HA 0.407 4.757 4.350 0.000 0.000 0.301 114 T C 0.883 175.715 174.700 0.220 0.000 1.001 114 T CA 0.028 62.229 62.100 0.168 0.000 1.147 114 T CB 1.953 70.920 68.868 0.165 0.000 0.931 114 T HN 0.480 nan 8.240 nan 0.000 0.541 115 V N 5.465 125.455 119.914 0.127 0.000 2.585 115 V HA 0.056 4.176 4.120 0.000 0.000 0.296 115 V C 1.442 177.575 176.094 0.066 0.000 1.035 115 V CA 0.301 62.639 62.300 0.064 0.000 1.084 115 V CB 0.291 32.136 31.823 0.037 0.000 0.953 115 V HN 0.828 nan 8.190 nan 0.000 0.483 116 I N 3.433 123.948 120.570 -0.092 0.000 2.385 116 I HA 0.273 4.443 4.170 0.000 0.000 0.244 116 I C 1.005 177.081 176.117 -0.067 0.000 1.089 116 I CA 1.180 62.374 61.300 -0.176 0.000 1.410 116 I CB 0.132 37.874 38.000 -0.430 0.000 1.117 116 I HN 0.711 nan 8.210 nan 0.000 0.429 117 A N -0.498 122.282 122.820 -0.067 0.000 2.574 117 A HA 0.679 4.999 4.320 0.000 0.000 0.297 117 A C -0.808 176.759 177.584 -0.028 0.000 1.062 117 A CA -0.377 51.638 52.037 -0.036 0.000 0.686 117 A CB 1.304 20.280 19.000 -0.041 0.000 1.285 117 A HN -0.023 nan 8.150 nan 0.000 0.403 118 S N 0.679 116.370 115.700 -0.015 0.000 2.508 118 S HA 0.649 5.119 4.470 0.000 0.000 0.284 118 S C -0.050 174.542 174.600 -0.013 0.000 1.192 118 S CA -0.186 58.007 58.200 -0.012 0.000 1.070 118 S CB 0.488 63.685 63.200 -0.005 0.000 1.004 118 S HN 0.477 nan 8.310 nan 0.000 0.493 119 I N 0.000 120.562 120.570 -0.013 0.000 0.000 119 I HA 0.000 4.170 4.170 0.000 0.000 0.000 119 I CA 0.000 61.293 61.300 -0.012 0.000 0.000 119 I CB 0.000 37.992 38.000 -0.014 0.000 0.000 119 I HN 0.000 nan 8.210 nan 0.000 0.000