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 2vnw_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.947 68.868 0.132 0.000 0.612 6 T N 0.599 115.213 114.554 0.100 0.000 2.777 6 T HA -0.049 4.303 4.350 0.004 0.000 0.266 6 T C 1.426 176.211 174.700 0.141 0.000 1.040 6 T CA 1.895 64.052 62.100 0.095 0.000 1.141 6 T CB -0.681 68.227 68.868 0.066 0.000 0.868 6 T HN 0.661 nan 8.240 nan 0.000 0.444 7 Y N 2.453 122.792 120.300 0.065 0.000 2.114 7 Y HA -0.164 4.387 4.550 0.002 0.000 0.282 7 Y C 2.511 178.495 175.900 0.139 0.000 1.165 7 Y CA 1.173 59.336 58.100 0.106 0.000 1.148 7 Y CB -0.810 37.690 38.460 0.067 0.000 0.972 7 Y HN 0.171 nan 8.280 nan 0.000 0.504 8 A N 0.156 122.952 122.820 -0.039 0.000 1.933 8 A HA -0.181 4.141 4.320 0.004 0.000 0.218 8 A C 1.962 179.485 177.584 -0.100 0.000 1.175 8 A CA 1.899 53.861 52.037 -0.125 0.000 0.628 8 A CB -0.832 18.185 19.000 0.028 0.000 0.814 8 A HN 0.592 nan 8.150 nan 0.000 0.444 9 D N -1.078 119.314 120.400 -0.013 0.000 2.117 9 D HA -0.129 4.513 4.640 0.004 0.000 0.197 9 D C 1.609 177.920 176.300 0.017 0.000 0.987 9 D CA 1.168 55.171 54.000 0.006 0.000 0.829 9 D CB -0.417 40.407 40.800 0.039 0.000 0.961 9 D HN 0.442 nan 8.370 nan 0.000 0.460 10 F N 1.758 121.633 119.950 -0.125 0.000 2.075 10 F HA -0.169 4.359 4.527 0.003 0.000 0.297 10 F C 2.112 177.814 175.800 -0.164 0.000 1.113 10 F CA 1.008 58.935 58.000 -0.122 0.000 1.218 10 F CB -0.234 38.703 39.000 -0.105 0.000 0.984 10 F HN -0.155 nan 8.300 nan 0.000 0.472 11 I N 0.542 120.899 120.570 -0.354 0.000 2.493 11 I HA -0.178 3.994 4.170 0.004 0.000 0.254 11 I C 2.507 178.434 176.117 -0.317 0.000 1.160 11 I CA 1.349 62.384 61.300 -0.441 0.000 1.445 11 I CB -2.096 35.618 38.000 -0.478 0.000 1.086 11 I HN 0.249 nan 8.210 nan 0.000 0.433 12 A N 0.542 123.224 122.820 -0.230 0.000 2.167 12 A HA -0.002 4.320 4.320 0.004 0.000 0.214 12 A C 1.531 179.023 177.584 -0.153 0.000 1.151 12 A CA 0.530 52.474 52.037 -0.156 0.000 0.735 12 A CB -0.417 18.522 19.000 -0.100 0.000 0.802 12 A HN 0.504 nan 8.150 nan 0.000 0.467 13 S N -1.092 114.487 115.700 -0.202 0.000 2.614 13 S HA 0.421 4.893 4.470 0.004 0.000 0.265 13 S C 1.034 175.518 174.600 -0.193 0.000 1.303 13 S CA 0.049 58.148 58.200 -0.167 0.000 1.000 13 S CB 1.235 64.346 63.200 -0.148 0.000 0.935 13 S HN 0.549 nan 8.310 nan 0.000 0.551 14 G N -0.004 108.721 108.800 -0.126 0.000 3.262 14 G HA2 0.175 4.137 3.960 0.004 0.000 0.228 14 G HA3 0.175 4.137 3.960 0.004 0.000 0.228 14 G C 0.644 175.479 174.900 -0.109 0.000 1.197 14 G CA -0.555 44.480 45.100 -0.109 0.000 0.819 14 G HN 0.709 nan 8.290 nan 0.000 0.531 15 R N 0.084 120.490 120.500 -0.157 0.000 2.727 15 R HA 0.110 4.452 4.340 0.004 0.000 0.410 15 R C 1.460 177.656 176.300 -0.173 0.000 1.101 15 R CA 0.409 56.452 56.100 -0.094 0.000 1.045 15 R CB 0.382 30.687 30.300 0.009 0.000 1.380 15 R HN 0.294 nan 8.270 nan 0.000 0.587 16 T N -3.653 110.695 114.554 -0.343 0.000 3.044 16 T HA 0.132 4.484 4.350 0.004 0.000 0.250 16 T C 1.120 175.764 174.700 -0.094 0.000 1.081 16 T CA 0.114 61.989 62.100 -0.374 0.000 1.040 16 T CB 0.598 69.122 68.868 -0.573 0.000 0.962 16 T HN 0.187 nan 8.240 nan 0.000 0.506 17 G N 0.996 109.751 108.800 -0.074 0.000 2.535 17 G HA2 0.494 4.457 3.960 0.004 0.000 0.282 17 G HA3 0.494 4.457 3.960 0.004 0.000 0.282 17 G C -0.472 174.434 174.900 0.009 0.000 1.350 17 G CA -1.208 43.877 45.100 -0.025 0.000 1.039 17 G HN 0.400 nan 8.290 nan 0.000 0.509 18 R N -0.089 120.418 120.500 0.012 0.000 2.489 18 R HA 0.159 4.501 4.340 0.004 0.000 0.287 18 R C -0.069 176.244 176.300 0.021 0.000 1.053 18 R CA 0.225 56.338 56.100 0.022 0.000 1.036 18 R CB 0.636 30.946 30.300 0.017 0.000 0.966 18 R HN 0.357 nan 8.270 nan 0.000 0.432 19 R N 2.254 122.773 120.500 0.031 0.000 2.265 19 R HA 0.182 4.524 4.340 0.004 0.000 0.319 19 R C -0.247 176.068 176.300 0.026 0.000 1.006 19 R CA -0.702 55.416 56.100 0.030 0.000 0.880 19 R CB 0.793 31.119 30.300 0.043 0.000 1.077 19 R HN 0.475 nan 8.270 nan 0.000 0.454 20 N N 1.265 119.978 118.700 0.022 0.000 2.525 20 N HA 0.142 4.885 4.740 0.004 0.000 0.271 20 N C -0.203 175.323 175.510 0.026 0.000 1.194 20 N CA -0.068 52.995 53.050 0.022 0.000 0.964 20 N CB 1.211 39.709 38.487 0.018 0.000 1.126 20 N HN 0.620 nan 8.380 nan 0.000 0.452 21 A N 1.250 124.089 122.820 0.030 0.000 2.406 21 A HA 0.411 4.733 4.320 0.004 0.000 0.243 21 A C 0.413 178.024 177.584 0.045 0.000 1.082 21 A CA -0.237 51.822 52.037 0.037 0.000 0.786 21 A CB -0.191 18.837 19.000 0.045 0.000 1.029 21 A HN 0.696 nan 8.150 nan 0.000 0.495 22 I N -2.053 118.545 120.570 0.047 0.000 2.863 22 I HA 0.683 4.855 4.170 0.004 0.000 0.311 22 I C 0.338 176.515 176.117 0.099 0.000 1.026 22 I CA -0.429 60.905 61.300 0.056 0.000 1.077 22 I CB 1.498 39.515 38.000 0.028 0.000 1.262 22 I HN 0.770 nan 8.210 nan 0.000 0.461 23 H N 0.695 119.768 119.070 0.004 0.000 5.303 23 H HA 0.509 5.066 4.556 0.002 0.000 0.124 23 H C -1.054 174.275 175.328 0.003 0.000 1.316 23 H CA 0.035 56.086 56.048 0.003 0.000 0.217 23 H CB 1.106 30.870 29.762 0.003 0.000 1.678 23 H HN 0.757 nan 8.280 nan 0.000 0.189 24 D N 0.000 120.655 120.400 0.426 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.157 54.000 0.262 0.000 0.000 24 D CB 0.000 40.938 40.800 0.229 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000