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 2e8d_1_D DATA FIRST_RESID 67 DATA SEQUENCE SNFLNCYVSG FHPSDIEVDL LK 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 67 S HA 0.000 4.473 4.470 0.006 0.000 0.327 67 S C 0.000 174.622 174.600 0.036 0.000 1.055 67 S CA 0.000 58.215 58.200 0.025 0.000 1.107 67 S CB 0.000 63.211 63.200 0.018 0.000 0.593 68 N N 1.037 119.778 118.700 0.069 0.000 2.084 68 N HA -0.141 4.635 4.740 0.059 0.000 0.190 68 N C -0.415 175.182 175.510 0.144 0.000 1.030 68 N CA 1.243 54.346 53.050 0.088 0.000 0.849 68 N CB 0.100 38.642 38.487 0.091 0.000 1.012 68 N HN -0.212 8.211 8.380 0.072 0.000 0.423 69 F N 1.070 121.027 119.950 0.011 0.000 2.375 69 F HA 0.101 4.638 4.527 0.017 0.000 0.362 69 F C -1.384 174.425 175.800 0.015 0.000 1.129 69 F CA -0.343 57.667 58.000 0.017 0.000 1.154 69 F CB 0.059 39.072 39.000 0.022 0.000 1.205 69 F HN -0.557 7.898 8.300 0.259 0.000 0.513 70 L N 9.887 130.848 121.223 -0.436 0.000 2.488 70 L HA 0.228 4.262 4.340 -0.509 0.000 0.250 70 L C -0.580 175.989 176.870 -0.501 0.000 1.280 70 L CA -0.255 54.312 54.840 -0.455 0.000 0.929 70 L CB 0.671 42.606 42.059 -0.206 0.000 1.200 70 L HN 0.244 8.344 8.230 -0.216 0.000 0.495 71 N N 2.441 120.670 118.700 -0.784 0.000 2.802 71 N HA -0.050 4.519 4.740 -0.286 0.000 0.288 71 N C -0.487 174.874 175.510 -0.249 0.000 1.268 71 N CA -1.213 51.607 53.050 -0.385 0.000 1.035 71 N CB -1.865 36.536 38.487 -0.143 0.000 1.353 71 N HN 0.154 7.749 8.380 -1.308 0.000 0.522 72 C N 2.356 121.484 119.300 -0.287 0.000 2.489 72 C HA -0.380 4.006 4.460 -0.123 0.000 0.404 72 C C -1.056 173.788 174.990 -0.243 0.000 1.443 72 C CA 1.433 60.331 59.018 -0.201 0.000 1.387 72 C CB -1.530 26.100 27.740 -0.182 0.000 2.407 72 C HN -0.448 7.504 8.230 -0.305 0.095 0.627 73 Y N 7.446 127.733 120.300 -0.021 0.000 2.376 73 Y HA 0.194 4.756 4.550 0.021 0.000 0.340 73 Y C -0.262 175.651 175.900 0.022 0.000 0.965 73 Y CA -0.371 57.743 58.100 0.023 0.000 1.078 73 Y CB 2.375 40.879 38.460 0.072 0.000 1.193 73 Y HN -0.467 7.877 8.280 0.106 0.000 0.452 74 V N 2.205 122.247 119.914 0.214 0.000 2.629 74 V HA 0.411 4.603 4.120 0.120 0.000 0.263 74 V C -0.581 175.567 176.094 0.089 0.000 0.959 74 V CA 0.421 62.789 62.300 0.115 0.000 0.869 74 V CB -0.106 31.744 31.823 0.044 0.000 1.060 74 V HN 0.322 8.652 8.190 0.233 0.000 0.474 75 S N 5.701 121.474 115.700 0.122 0.000 4.419 75 S HA -0.057 4.437 4.470 0.040 0.000 0.161 75 S C 0.780 175.480 174.600 0.167 0.000 1.008 75 S CA 0.148 58.401 58.200 0.088 0.000 1.336 75 S CB 0.656 63.829 63.200 -0.046 0.000 1.536 75 S HN 0.366 8.767 8.310 0.153 0.000 0.429 76 G N 1.561 110.514 108.800 0.255 0.000 2.199 76 G HA2 -0.183 3.856 3.960 0.131 0.000 0.254 76 G HA3 -0.183 3.855 3.960 0.129 0.000 0.254 76 G C -0.912 174.151 174.900 0.272 0.000 0.982 76 G CA 0.210 45.428 45.100 0.196 0.000 0.632 76 G HN -0.085 8.385 8.290 0.300 0.000 0.529 77 F N -0.743 119.225 119.950 0.031 0.000 2.408 77 F HA -0.121 4.436 4.527 0.049 0.000 0.361 77 F C -0.872 174.966 175.800 0.064 0.000 1.108 77 F CA -1.019 57.006 58.000 0.043 0.000 0.982 77 F CB -1.235 37.784 39.000 0.033 0.000 0.980 77 F HN -0.501 8.121 8.300 0.679 0.085 0.557 78 H N 6.140 125.125 119.070 -0.141 0.000 2.448 78 H HA 0.055 4.403 4.556 -0.347 0.000 0.292 78 H C -1.452 173.739 175.328 -0.229 0.000 1.035 78 H CA 0.641 56.549 56.048 -0.233 0.000 1.349 78 H CB -0.027 29.665 29.762 -0.117 0.000 1.425 78 H HN 0.420 8.799 8.280 0.165 0.000 0.539 79 P HA 0.001 4.304 4.420 -0.195 0.000 0.288 79 P C -1.351 175.843 177.300 -0.177 0.000 1.291 79 P CA -0.228 62.783 63.100 -0.148 0.000 0.766 79 P CB 0.133 31.818 31.700 -0.024 0.000 1.242 80 S N -2.707 112.934 115.700 -0.098 0.000 3.756 80 S HA -0.274 4.175 4.470 -0.034 0.000 0.640 80 S C -1.044 173.486 174.600 -0.117 0.000 2.059 80 S CA 0.620 58.782 58.200 -0.064 0.000 2.224 80 S CB 0.170 63.379 63.200 0.015 0.000 0.327 80 S HN -0.216 8.049 8.310 -0.074 0.000 1.789 81 D N 1.451 121.810 120.400 -0.068 0.000 2.557 81 D HA 0.262 4.838 4.640 -0.108 0.000 0.236 81 D C -0.955 175.303 176.300 -0.070 0.000 1.154 81 D CA 0.170 54.125 54.000 -0.074 0.000 0.985 81 D CB -1.038 39.741 40.800 -0.035 0.000 1.010 81 D HN 0.031 8.387 8.370 -0.023 0.000 0.516 82 I N -1.051 119.426 120.570 -0.155 0.000 2.362 82 I HA 0.340 4.493 4.170 -0.029 0.000 0.289 82 I C -0.551 175.495 176.117 -0.120 0.000 0.994 82 I CA -0.735 60.479 61.300 -0.145 0.000 1.158 82 I CB 1.325 39.087 38.000 -0.397 0.000 1.315 82 I HN -0.518 7.556 8.210 -0.226 0.000 0.451 83 E N 7.461 127.643 120.200 -0.030 0.000 2.304 83 E HA 0.263 4.591 4.350 -0.037 0.000 0.277 83 E C -1.124 175.504 176.600 0.047 0.000 0.898 83 E CA 0.090 56.483 56.400 -0.012 0.000 0.764 83 E CB 2.589 32.279 29.700 -0.016 0.000 1.216 83 E HN 0.245 8.613 8.360 0.013 0.000 0.419 84 V N 5.598 125.551 119.914 0.065 0.000 2.378 84 V HA 0.113 4.301 4.120 0.113 0.000 0.288 84 V C -0.686 175.461 176.094 0.087 0.000 1.016 84 V CA -0.418 61.950 62.300 0.113 0.000 0.840 84 V CB 1.201 33.144 31.823 0.201 0.000 0.994 84 V HN 0.149 8.363 8.190 0.040 0.000 0.431 85 D N 8.475 128.919 120.400 0.074 0.000 2.483 85 D HA 0.077 4.744 4.640 0.046 0.000 0.220 85 D C -1.019 175.321 176.300 0.067 0.000 1.173 85 D CA -0.548 53.486 54.000 0.056 0.000 0.964 85 D CB -0.134 40.691 40.800 0.040 0.000 1.046 85 D HN 0.291 8.706 8.370 0.074 0.000 0.517 86 L N 4.808 126.077 121.223 0.076 0.000 2.462 86 L HA -0.028 4.378 4.340 0.110 0.000 0.283 86 L C 0.226 177.123 176.870 0.045 0.000 1.166 86 L CA 0.308 55.199 54.840 0.085 0.000 0.964 86 L CB -0.012 42.106 42.059 0.099 0.000 1.294 86 L HN 0.026 8.299 8.230 0.071 0.000 0.449 87 L N 3.466 124.716 121.223 0.046 0.000 3.938 87 L HA -0.389 3.969 4.340 0.031 0.000 0.405 87 L C -0.635 176.246 176.870 0.018 0.000 1.202 87 L CA 0.331 55.188 54.840 0.028 0.000 0.920 87 L CB -1.066 41.003 42.059 0.017 0.000 2.054 87 L HN 0.579 8.843 8.230 0.057 0.000 0.815 88 K N 0.000 120.413 120.400 0.022 0.000 2.780 88 K HA 0.000 4.721 4.320 0.018 -0.390 0.191 88 K CA 0.000 56.296 56.287 0.016 0.000 0.838 88 K CB 0.000 32.507 32.500 0.012 0.000 1.064 88 K HN 0.000 8.251 8.250 0.031 0.017 0.543