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 2ka9_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVVPFSSSV 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 Q HA 0.000 4.322 4.340 -0.030 0.000 0.214 1 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 1 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 2 V N -1.035 118.845 119.914 -0.056 0.000 2.284 2 V HA 0.285 4.359 4.120 -0.077 0.000 0.274 2 V C -0.928 175.187 176.094 0.035 0.000 1.023 2 V CA -0.414 61.849 62.300 -0.063 0.000 0.808 2 V CB 0.205 31.913 31.823 -0.193 0.000 1.035 2 V HN -0.468 7.697 8.190 -0.042 0.000 0.445 3 V N 6.205 126.148 119.914 0.049 0.000 2.788 3 V HA 0.174 4.330 4.120 0.059 0.000 0.251 3 V C -1.443 174.716 176.094 0.109 0.000 1.068 3 V CA 0.597 62.937 62.300 0.066 0.000 1.090 3 V CB 0.086 31.933 31.823 0.041 0.000 0.710 3 V HN 0.515 8.722 8.190 0.029 0.000 0.467 4 P HA 0.025 4.509 4.420 0.107 0.000 0.245 4 P C -0.383 177.067 177.300 0.250 0.000 1.206 4 P CA 1.014 64.229 63.100 0.191 0.000 0.781 4 P CB 0.239 32.070 31.700 0.219 0.000 0.994 5 F N -2.388 117.562 119.950 -0.000 0.000 2.437 5 F HA 0.192 4.719 4.527 -0.000 0.000 0.288 5 F C 0.368 176.168 175.800 -0.000 0.000 1.085 5 F CA 0.575 58.575 58.000 -0.000 0.000 1.430 5 F CB 1.083 40.083 39.000 -0.000 0.000 1.120 5 F HN -0.355 8.144 8.300 0.425 0.057 0.556 6 S N -2.679 113.134 115.700 0.188 0.000 2.604 6 S HA 0.107 4.618 4.470 0.068 0.000 0.296 6 S C -1.764 172.879 174.600 0.072 0.000 1.097 6 S CA -0.174 58.086 58.200 0.099 0.000 0.883 6 S CB 1.644 64.899 63.200 0.092 0.000 1.081 6 S HN -0.571 7.864 8.310 0.208 0.000 0.448 7 S N 3.691 119.419 115.700 0.047 0.000 3.530 7 S HA 0.049 4.541 4.470 0.036 0.000 0.279 7 S C -0.133 174.483 174.600 0.027 0.000 1.280 7 S CA -0.302 57.919 58.200 0.034 0.000 0.946 7 S CB -0.740 62.475 63.200 0.025 0.000 1.501 7 S HN 0.377 8.711 8.310 0.041 0.000 0.498 8 S N 8.748 124.465 115.700 0.027 0.000 3.517 8 S HA 0.075 4.558 4.470 0.020 0.000 0.284 8 S C -0.887 173.721 174.600 0.014 0.000 1.260 8 S CA 0.352 58.564 58.200 0.020 0.000 0.975 8 S CB -1.160 62.051 63.200 0.019 0.000 1.540 8 S HN -0.145 8.160 8.310 0.031 0.024 0.506 9 V N 0.000 119.921 119.914 0.012 0.000 2.409 9 V HA 0.000 4.125 4.120 0.008 0.000 0.244 9 V CA 0.000 62.306 62.300 0.009 0.000 1.235 9 V CB 0.000 31.828 31.823 0.009 0.000 1.184 9 V HN 0.000 8.172 8.190 0.014 0.026 0.556