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 1fv1_1_F DATA FIRST_RESID 87 DATA SEQUENCE PVVHFFKNIV TPRTPPPS 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 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P C 0.000 177.300 177.300 0.000 0.000 1.155 87 P CA 0.000 63.102 63.100 0.003 0.000 0.800 87 P CB 0.000 31.701 31.700 0.001 0.000 0.726 88 V N -0.308 119.594 119.914 -0.020 0.000 3.345 88 V HA -0.085 4.035 4.120 0.000 0.000 0.481 88 V C -0.440 175.590 176.094 -0.107 0.000 0.682 88 V CA -0.117 62.141 62.300 -0.071 0.000 2.024 88 V CB -1.011 30.767 31.823 -0.075 0.000 2.475 88 V HN 0.110 nan 8.190 nan 0.000 0.501 89 V N 5.257 125.071 119.914 -0.167 0.000 2.540 89 V HA 0.580 4.700 4.120 0.000 0.000 0.302 89 V C -0.336 175.544 176.094 -0.356 0.000 1.035 89 V CA -0.749 61.425 62.300 -0.210 0.000 0.873 89 V CB 2.305 34.011 31.823 -0.196 0.000 0.992 89 V HN 0.938 nan 8.190 nan 0.000 0.428 90 H N 4.211 123.140 119.070 -0.236 0.000 2.556 90 H HA 0.570 5.126 4.556 -0.000 0.000 0.310 90 H C -0.885 174.241 175.328 -0.337 0.000 1.057 90 H CA -0.224 55.706 56.048 -0.196 0.000 1.264 90 H CB 0.565 30.206 29.762 -0.202 0.000 1.404 90 H HN 0.475 nan 8.280 nan 0.000 0.462 91 F N 2.338 122.241 119.950 -0.078 0.000 2.422 91 F HA 0.318 4.845 4.527 0.000 0.000 0.333 91 F C 0.145 175.895 175.800 -0.084 0.000 1.095 91 F CA -0.722 57.241 58.000 -0.062 0.000 1.038 91 F CB 0.795 39.790 39.000 -0.009 0.000 1.156 91 F HN 0.415 nan 8.300 nan 0.000 0.483 92 F N 2.942 123.023 119.950 0.218 0.000 2.418 92 F HA 0.295 4.822 4.527 0.001 0.000 0.341 92 F C 0.477 176.364 175.800 0.145 0.000 1.120 92 F CA -0.314 57.768 58.000 0.138 0.000 1.232 92 F CB 0.690 39.744 39.000 0.091 0.000 1.175 92 F HN 0.159 nan 8.300 nan 0.000 0.569 93 K N 3.351 123.927 120.400 0.293 0.000 2.182 93 K HA 0.254 4.574 4.320 0.000 0.000 0.262 93 K C -0.661 176.019 176.600 0.132 0.000 0.957 93 K CA -0.738 55.649 56.287 0.167 0.000 0.842 93 K CB 1.426 33.992 32.500 0.111 0.000 1.099 93 K HN 0.671 nan 8.250 nan 0.000 0.438 94 N N 2.750 121.503 118.700 0.088 0.000 2.417 94 N HA 0.262 5.002 4.740 0.000 0.000 0.300 94 N C -0.281 175.252 175.510 0.037 0.000 1.102 94 N CA -0.618 52.466 53.050 0.057 0.000 0.886 94 N CB 1.343 39.857 38.487 0.045 0.000 1.203 94 N HN 0.254 nan 8.380 nan 0.000 0.496 95 I N 1.612 122.199 120.570 0.028 0.000 2.529 95 I HA 0.066 4.237 4.170 0.000 0.000 0.284 95 I C 0.271 176.396 176.117 0.013 0.000 1.082 95 I CA -0.530 60.782 61.300 0.019 0.000 1.406 95 I CB 1.234 39.243 38.000 0.015 0.000 1.405 95 I HN 0.308 nan 8.210 nan 0.000 0.548 96 V N 5.547 125.467 119.914 0.009 0.000 2.406 96 V HA 0.161 4.282 4.120 0.000 0.000 0.272 96 V C 0.686 176.783 176.094 0.004 0.000 1.043 96 V CA -0.702 61.602 62.300 0.005 0.000 0.915 96 V CB 1.022 32.846 31.823 0.001 0.000 0.988 96 V HN 0.881 nan 8.190 nan 0.000 0.466 97 T N 4.425 118.981 114.554 0.003 0.000 2.749 97 T HA 0.511 4.861 4.350 0.000 0.000 0.295 97 T C -1.525 173.176 174.700 0.001 0.000 0.936 97 T CA -1.127 60.975 62.100 0.002 0.000 1.060 97 T CB 1.017 69.886 68.868 0.002 0.000 0.904 97 T HN 0.638 nan 8.240 nan 0.000 0.500 98 P HA 0.355 nan 4.420 nan 0.000 0.279 98 P C -0.408 176.892 177.300 -0.000 0.000 1.252 98 P CA -0.902 62.198 63.100 0.000 0.000 0.811 98 P CB 1.004 32.704 31.700 0.000 0.000 1.035 99 R N 0.390 120.889 120.500 -0.000 0.000 2.442 99 R HA 0.247 4.588 4.340 0.000 0.000 0.291 99 R C 0.161 176.461 176.300 -0.000 0.000 1.069 99 R CA -0.087 56.013 56.100 -0.000 0.000 1.022 99 R CB 0.204 30.503 30.300 -0.001 0.000 0.976 99 R HN 0.476 nan 8.270 nan 0.000 0.443 100 T N 5.494 120.048 114.554 -0.000 0.000 2.870 100 T HA 0.140 4.490 4.350 0.000 0.000 0.300 100 T C -1.903 172.797 174.700 -0.000 0.000 0.989 100 T CA -0.951 61.149 62.100 -0.000 0.000 1.139 100 T CB 0.677 69.545 68.868 -0.000 0.000 0.920 100 T HN 0.334 nan 8.240 nan 0.000 0.537 101 P HA 0.262 nan 4.420 nan 0.000 0.274 101 P C -2.156 175.144 177.300 -0.000 0.000 1.231 101 P CA -1.225 61.875 63.100 -0.000 0.000 0.790 101 P CB -0.163 31.537 31.700 -0.000 0.000 0.951 102 P HA 0.089 nan 4.420 nan 0.000 0.271 102 P C -1.710 175.590 177.300 -0.000 0.000 1.218 102 P CA -1.048 62.051 63.100 -0.000 0.000 0.780 102 P CB 0.038 31.738 31.700 -0.000 0.000 0.901 103 P HA -0.067 nan 4.420 nan 0.000 0.228 103 P C -0.105 177.195 177.300 -0.000 0.000 1.151 103 P CA 0.772 63.872 63.100 -0.000 0.000 0.770 103 P CB 0.113 31.812 31.700 -0.000 0.000 0.786 104 S N 0.000 115.700 115.700 -0.000 0.000 0.000 104 S HA 0.000 4.470 4.470 0.000 0.000 0.000 104 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 104 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 104 S HN 0.000 nan 8.310 nan 0.000 0.000