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_C DATA FIRST_RESID 86 DATA SEQUENCE NPVVHFFKNI VTPRTPPPSQ 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 86 N HA 0.000 nan 4.740 nan 0.000 0.220 86 N C 0.000 175.504 175.510 -0.009 0.000 1.280 86 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 86 N CB 0.000 nan 38.487 nan 0.000 1.341 87 P HA 0.124 nan 4.420 nan 0.000 0.218 87 P C -0.125 177.161 177.300 -0.024 0.000 1.148 87 P CA 1.281 64.375 63.100 -0.010 0.000 0.822 87 P CB 0.233 31.928 31.700 -0.009 0.000 0.784 88 V N -2.295 117.590 119.914 -0.049 0.000 3.379 88 V HA -0.130 3.989 4.120 -0.001 0.000 0.484 88 V C -0.434 175.538 176.094 -0.203 0.000 0.682 88 V CA -0.265 61.962 62.300 -0.121 0.000 2.029 88 V CB -1.239 30.505 31.823 -0.132 0.000 2.475 88 V HN -0.120 nan 8.190 nan 0.000 0.502 89 V N 5.552 125.328 119.914 -0.230 0.000 2.495 89 V HA 0.564 4.683 4.120 -0.001 0.000 0.298 89 V C -0.253 175.610 176.094 -0.385 0.000 1.031 89 V CA -0.722 61.420 62.300 -0.263 0.000 0.871 89 V CB 2.279 34.006 31.823 -0.160 0.000 0.988 89 V HN 0.931 nan 8.190 nan 0.000 0.432 90 H N 4.312 123.270 119.070 -0.186 0.000 2.597 90 H HA 0.545 5.100 4.556 -0.001 0.000 0.303 90 H C -0.895 174.259 175.328 -0.289 0.000 1.057 90 H CA -0.210 55.744 56.048 -0.156 0.000 1.261 90 H CB 0.506 30.157 29.762 -0.184 0.000 1.397 90 H HN 0.474 nan 8.280 nan 0.000 0.461 91 F N 2.407 122.315 119.950 -0.069 0.000 2.421 91 F HA 0.294 4.820 4.527 -0.001 0.000 0.337 91 F C 0.181 175.935 175.800 -0.077 0.000 1.105 91 F CA -0.705 57.260 58.000 -0.058 0.000 1.049 91 F CB 0.676 39.673 39.000 -0.005 0.000 1.139 91 F HN 0.423 nan 8.300 nan 0.000 0.479 92 F N 3.169 123.241 119.950 0.204 0.000 2.418 92 F HA 0.273 4.801 4.527 0.001 0.000 0.341 92 F C 0.519 176.408 175.800 0.148 0.000 1.120 92 F CA -0.245 57.835 58.000 0.133 0.000 1.232 92 F CB 0.635 39.685 39.000 0.084 0.000 1.175 92 F HN 0.174 nan 8.300 nan 0.000 0.569 93 K N 2.224 122.805 120.400 0.301 0.000 2.164 93 K HA 0.290 4.610 4.320 -0.001 0.000 0.258 93 K C -0.968 175.716 176.600 0.141 0.000 0.951 93 K CA -0.834 55.559 56.287 0.177 0.000 0.844 93 K CB 1.593 34.164 32.500 0.118 0.000 1.099 93 K HN 0.665 nan 8.250 nan 0.000 0.435 94 N N 0.876 119.632 118.700 0.094 0.000 2.361 94 N HA 0.298 5.038 4.740 -0.001 0.000 0.302 94 N C -0.342 175.193 175.510 0.041 0.000 1.074 94 N CA -0.694 52.394 53.050 0.062 0.000 0.850 94 N CB 0.868 39.386 38.487 0.052 0.000 1.228 94 N HN 0.248 nan 8.380 nan 0.000 0.491 95 I N 1.804 122.392 120.570 0.030 0.000 2.588 95 I HA 0.072 4.241 4.170 -0.001 0.000 0.283 95 I C -0.006 176.120 176.117 0.016 0.000 1.119 95 I CA -0.516 60.797 61.300 0.021 0.000 1.419 95 I CB 0.872 38.882 38.000 0.017 0.000 1.394 95 I HN 0.444 nan 8.210 nan 0.000 0.562 96 V N 5.733 125.654 119.914 0.012 0.000 2.406 96 V HA 0.165 4.284 4.120 -0.001 0.000 0.272 96 V C 0.641 176.738 176.094 0.006 0.000 1.043 96 V CA -0.677 61.628 62.300 0.008 0.000 0.915 96 V CB 1.195 33.021 31.823 0.004 0.000 0.988 96 V HN 0.888 nan 8.190 nan 0.000 0.466 97 T N 4.511 119.069 114.554 0.005 0.000 2.780 97 T HA 0.546 4.895 4.350 -0.001 0.000 0.294 97 T C -1.611 173.090 174.700 0.002 0.000 0.949 97 T CA -1.138 60.965 62.100 0.004 0.000 1.074 97 T CB 1.128 69.997 68.868 0.003 0.000 0.910 97 T HN 0.620 nan 8.240 nan 0.000 0.501 98 P HA 0.379 nan 4.420 nan 0.000 0.282 98 P C -0.432 176.868 177.300 0.001 0.000 1.259 98 P CA -0.941 62.160 63.100 0.001 0.000 0.826 98 P CB 1.051 32.751 31.700 0.001 0.000 1.064 99 R N 0.427 120.927 120.500 0.000 0.000 2.442 99 R HA 0.238 4.577 4.340 -0.001 0.000 0.291 99 R C 0.140 176.440 176.300 0.000 0.000 1.069 99 R CA -0.029 56.071 56.100 0.000 0.000 1.022 99 R CB 0.155 30.455 30.300 0.000 0.000 0.976 99 R HN 0.478 nan 8.270 nan 0.000 0.443 100 T N 5.547 120.101 114.554 0.000 0.000 2.870 100 T HA 0.145 4.495 4.350 -0.001 0.000 0.300 100 T C -1.886 172.814 174.700 0.000 0.000 0.989 100 T CA -0.983 61.117 62.100 0.000 0.000 1.139 100 T CB 0.682 69.550 68.868 0.000 0.000 0.920 100 T HN 0.339 nan 8.240 nan 0.000 0.537 101 P HA 0.251 nan 4.420 nan 0.000 0.272 101 P C -2.171 175.129 177.300 0.000 0.000 1.223 101 P CA -1.205 61.895 63.100 0.000 0.000 0.784 101 P CB -0.191 31.509 31.700 0.000 0.000 0.923 102 P HA 0.138 nan 4.420 nan 0.000 0.271 102 P C -1.989 175.311 177.300 -0.000 0.000 1.218 102 P CA -1.125 61.975 63.100 -0.000 0.000 0.780 102 P CB 0.001 31.701 31.700 -0.000 0.000 0.901 103 P HA -0.068 nan 4.420 nan 0.000 0.219 103 P C 0.099 177.399 177.300 -0.000 0.000 1.146 103 P CA 1.068 64.168 63.100 -0.000 0.000 0.808 103 P CB 0.012 31.712 31.700 -0.000 0.000 0.779 104 S N -2.889 112.811 115.700 -0.000 0.000 3.027 104 S HA 0.235 4.704 4.470 -0.001 0.000 0.857 104 S C -0.018 174.582 174.600 -0.000 0.000 0.980 104 S CA 0.985 59.185 58.200 -0.000 0.000 1.337 104 S CB -1.687 61.513 63.200 -0.000 0.000 0.952 104 S HN 0.782 nan 8.310 nan 0.000 0.241 105 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 105 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 105 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 105 Q CB 0.000 nan 28.738 nan 0.000 0.000 105 Q HN 0.000 nan 8.270 nan 0.000 0.000