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 1xv4_4_A DATA FIRST_RESID 1 DATA SEQUENCE FQWQRNIRKV R 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 4.381 4.527 -0.243 0.000 0.279 1 F C 0.000 175.558 175.800 -0.403 0.000 0.967 1 F CA 0.000 57.741 58.000 -0.432 0.000 1.383 1 F CB 0.000 38.498 39.000 -0.837 0.000 1.145 2 Q N 2.208 121.806 119.800 -0.337 0.000 2.459 2 Q HA -0.186 3.967 4.340 -0.311 0.000 0.322 2 Q C -1.101 174.843 176.000 -0.093 0.000 1.427 2 Q CA -0.035 55.627 55.803 -0.236 0.000 0.861 2 Q CB -0.285 28.387 28.738 -0.110 0.000 1.137 2 Q HN -0.250 7.731 8.270 -0.482 0.000 0.394 3 W N -1.132 120.227 121.300 0.099 0.000 2.129 3 W HA 0.125 4.833 4.660 0.081 0.000 0.349 3 W C 0.221 176.754 176.519 0.024 0.000 1.279 3 W CA -2.589 54.789 57.345 0.056 0.000 1.306 3 W CB 0.126 29.582 29.460 -0.007 0.000 1.140 3 W HN -0.484 7.106 8.180 -0.983 0.000 0.613 4 Q N 2.602 122.581 119.800 0.298 0.000 2.292 4 Q HA -0.151 4.283 4.340 0.157 0.000 0.235 4 Q C -0.499 175.586 176.000 0.141 0.000 0.910 4 Q CA -0.254 55.654 55.803 0.175 0.000 0.952 4 Q CB -0.845 27.957 28.738 0.108 0.000 1.089 4 Q HN 0.192 8.635 8.270 0.288 0.000 0.431 5 R N -2.944 117.686 120.500 0.217 0.000 3.264 5 R HA -0.359 4.019 4.340 0.063 0.000 0.251 5 R C -1.388 174.863 176.300 -0.081 0.000 0.971 5 R CA 0.896 57.038 56.100 0.070 0.000 0.658 5 R CB -1.646 28.705 30.300 0.085 0.000 1.095 5 R HN -0.432 7.992 8.270 0.461 0.123 0.443 6 N N -1.612 116.974 118.700 -0.190 0.000 2.666 6 N HA 0.133 4.768 4.740 -0.175 0.000 0.253 6 N C -0.151 175.181 175.510 -0.297 0.000 1.621 6 N CA 0.104 53.042 53.050 -0.187 0.000 0.785 6 N CB -0.035 38.401 38.487 -0.084 0.000 1.332 6 N HN -0.346 7.879 8.380 -0.258 0.000 0.514 7 I N -2.759 117.518 120.570 -0.488 0.000 2.834 7 I HA 0.259 4.182 4.170 -0.412 0.000 0.239 7 I C 0.775 176.697 176.117 -0.325 0.000 1.073 7 I CA 0.870 61.856 61.300 -0.523 0.000 1.459 7 I CB 0.582 38.010 38.000 -0.953 0.000 1.288 7 I HN 0.175 8.043 8.210 -0.571 0.000 0.455 8 R N -1.634 118.685 120.500 -0.303 0.000 4.137 8 R HA 0.047 4.293 4.340 -0.156 0.000 0.082 8 R C -0.060 176.143 176.300 -0.160 0.000 0.716 8 R CA -0.127 55.859 56.100 -0.190 0.000 1.733 8 R CB 0.969 31.176 30.300 -0.154 0.000 1.564 8 R HN -0.415 7.627 8.270 -0.380 0.000 0.427 9 K N -1.245 119.052 120.400 -0.172 0.000 2.137 9 K HA 0.213 4.471 4.320 -0.104 0.000 0.251 9 K C -0.058 176.468 176.600 -0.122 0.000 1.048 9 K CA -0.872 55.343 56.287 -0.119 0.000 0.873 9 K CB 1.326 33.779 32.500 -0.078 0.000 1.442 9 K HN -0.646 7.469 8.250 -0.226 0.000 0.467 10 V N 0.783 120.665 119.914 -0.054 0.000 2.488 10 V HA -0.159 3.974 4.120 0.022 0.000 0.246 10 V C 0.498 176.605 176.094 0.021 0.000 1.046 10 V CA 1.682 63.983 62.300 0.002 0.000 1.053 10 V CB 0.205 32.044 31.823 0.026 0.000 0.679 10 V HN 0.067 8.231 8.190 -0.044 0.000 0.458 11 R N 0.000 120.499 120.500 -0.002 0.000 0.000 11 R HA 0.000 4.361 4.340 0.035 0.000 0.000 11 R CA 0.000 56.106 56.100 0.010 0.000 0.000 11 R CB 0.000 30.312 30.300 0.020 0.000 0.000 11 R HN 0.000 8.258 8.270 -0.019 0.000 0.000