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 2fbs_1_N DATA FIRST_RESID 1 DATA SEQUENCE FKRIVQRIKD FLR 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 F HA 0.000 4.532 4.527 0.009 0.000 0.279 1 F C 0.000 175.806 175.800 0.010 0.000 0.967 1 F CA 0.000 58.005 58.000 0.008 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 K N 1.089 121.443 120.400 -0.077 0.000 2.228 2 K HA -0.025 4.114 4.320 -0.302 0.000 0.202 2 K C 2.075 178.584 176.600 -0.151 0.000 1.051 2 K CA 2.406 58.598 56.287 -0.158 0.000 0.960 2 K CB -0.638 31.852 32.500 -0.017 0.000 0.743 2 K HN 0.118 8.423 8.250 0.092 0.000 0.458 3 R N -1.515 118.931 120.500 -0.090 0.000 2.073 3 R HA -0.133 4.172 4.340 -0.058 0.000 0.229 3 R C 2.392 178.638 176.300 -0.090 0.000 1.120 3 R CA 2.471 58.532 56.100 -0.066 0.000 0.967 3 R CB -0.855 29.429 30.300 -0.026 0.000 0.862 3 R HN 0.097 8.315 8.270 -0.049 0.022 0.436 4 I N -5.334 115.169 120.570 -0.112 0.000 2.439 4 I HA -0.129 4.003 4.170 -0.064 0.000 0.251 4 I C 1.087 177.104 176.117 -0.167 0.000 1.139 4 I CA 3.093 64.330 61.300 -0.105 0.000 1.438 4 I CB -0.544 37.419 38.000 -0.060 0.000 1.085 4 I HN -0.392 7.755 8.210 -0.105 0.000 0.427 5 V N 1.010 120.726 119.914 -0.329 0.000 2.667 5 V HA -0.407 3.543 4.120 -0.283 0.000 0.252 5 V C 1.696 177.681 176.094 -0.181 0.000 1.065 5 V CA 3.718 65.805 62.300 -0.356 0.000 1.083 5 V CB -0.773 30.646 31.823 -0.674 0.000 0.692 5 V HN -0.337 7.587 8.190 -0.417 0.016 0.468 6 Q N -0.648 119.065 119.800 -0.145 0.000 2.084 6 Q HA -0.296 3.999 4.340 -0.075 0.000 0.202 6 Q C 2.527 178.503 176.000 -0.040 0.000 0.978 6 Q CA 3.168 58.924 55.803 -0.079 0.000 0.844 6 Q CB -0.531 28.170 28.738 -0.062 0.000 0.898 6 Q HN -0.526 7.511 8.270 -0.168 0.132 0.426 7 R N -1.793 118.686 120.500 -0.035 0.000 2.115 7 R HA -0.234 4.111 4.340 0.009 0.000 0.230 7 R C 2.671 179.001 176.300 0.050 0.000 1.111 7 R CA 2.025 58.126 56.100 0.002 0.000 0.976 7 R CB -0.657 29.637 30.300 -0.010 0.000 0.870 7 R HN -0.698 7.538 8.270 -0.057 0.000 0.445 8 I N -0.409 120.184 120.570 0.038 0.000 2.142 8 I HA -0.422 3.880 4.170 0.220 0.000 0.240 8 I C 1.610 177.786 176.117 0.099 0.000 1.078 8 I CA 2.275 63.645 61.300 0.116 0.000 1.343 8 I CB -1.307 36.730 38.000 0.061 0.000 1.046 8 I HN -0.697 7.397 8.210 -0.015 0.107 0.405 9 K N -0.552 119.859 120.400 0.019 0.000 2.152 9 K HA -0.427 3.875 4.320 -0.031 0.000 0.206 9 K C 2.024 178.623 176.600 -0.002 0.000 1.048 9 K CA 3.642 59.922 56.287 -0.012 0.000 0.933 9 K CB -0.759 31.725 32.500 -0.027 0.000 0.721 9 K HN -0.508 7.737 8.250 -0.008 0.000 0.447 10 D N -1.205 119.216 120.400 0.034 0.000 2.224 10 D HA -0.215 4.437 4.640 0.019 0.000 0.205 10 D C 1.165 177.530 176.300 0.108 0.000 0.965 10 D CA 2.589 56.617 54.000 0.048 0.000 0.852 10 D CB 0.239 41.066 40.800 0.045 0.000 0.947 10 D HN -0.602 7.674 8.370 0.037 0.116 0.494 11 F N 0.753 120.690 119.950 -0.021 0.000 2.098 11 F HA -0.224 4.294 4.527 -0.014 0.000 0.294 11 F C 0.930 176.723 175.800 -0.012 0.000 1.107 11 F CA 2.217 60.207 58.000 -0.016 0.000 1.234 11 F CB 0.372 39.363 39.000 -0.016 0.000 1.002 11 F HN -0.440 7.821 8.300 0.226 0.174 0.472 12 L N -2.814 118.087 121.223 -0.537 0.000 2.109 12 L HA -0.094 3.705 4.340 -0.903 0.000 0.207 12 L C 0.949 177.661 176.870 -0.263 0.000 1.086 12 L CA 1.363 55.845 54.840 -0.596 0.000 0.760 12 L CB -0.227 41.574 42.059 -0.430 0.000 0.910 12 L HN -0.556 7.508 8.230 -0.277 0.000 0.437 13 R N 0.000 120.415 120.500 -0.141 0.000 0.000 13 R HA 0.000 4.291 4.340 -0.082 0.000 0.000 13 R CA 0.000 56.054 56.100 -0.077 0.000 0.000 13 R CB 0.000 30.264 30.300 -0.060 0.000 0.000 13 R HN 0.000 8.096 8.270 -0.119 0.103 0.000