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 4srn_1_B DATA FIRST_RESID 114 DATA SEQUENCE PYVPVHFAAS V 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.391 177.300 0.151 0.000 1.155 114 P CA 0.000 63.149 63.100 0.081 0.000 0.800 114 P CB 0.000 31.737 31.700 0.061 0.000 0.726 115 Y N 1.767 122.063 120.300 -0.008 0.000 2.518 115 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 115 Y C -0.037 175.856 175.900 -0.011 0.000 0.982 115 Y CA -0.731 57.364 58.100 -0.010 0.000 1.234 115 Y CB 0.019 38.474 38.460 -0.008 0.000 1.114 115 Y HN 0.340 nan 8.280 nan 0.000 0.515 116 V N 3.721 123.568 119.914 -0.111 0.000 2.960 116 V HA 0.763 4.883 4.120 -0.000 0.000 0.315 116 V C -2.473 173.498 176.094 -0.206 0.000 1.087 116 V CA -2.710 59.513 62.300 -0.127 0.000 0.982 116 V CB 1.209 32.997 31.823 -0.058 0.000 1.039 116 V HN 0.550 nan 8.190 nan 0.000 0.437 117 P HA 0.402 nan 4.420 nan 0.000 0.271 117 P C 0.051 177.258 177.300 -0.155 0.000 1.216 117 P CA -0.018 62.993 63.100 -0.148 0.000 0.771 117 P CB 1.682 33.334 31.700 -0.080 0.000 0.864 118 V N 1.677 121.460 119.914 -0.219 0.000 3.562 118 V HA 0.134 4.254 4.120 -0.000 0.000 0.270 118 V C -0.065 175.664 176.094 -0.607 0.000 1.418 118 V CA 0.521 62.593 62.300 -0.380 0.000 1.033 118 V CB -0.111 31.507 31.823 -0.343 0.000 0.820 118 V HN 0.626 nan 8.190 nan 0.000 0.441 119 H N -1.398 117.669 119.070 -0.005 0.000 3.046 119 H HA 0.290 4.845 4.556 -0.001 0.000 0.363 119 H C -1.580 173.778 175.328 0.051 0.000 1.203 119 H CA -0.687 55.382 56.048 0.035 0.000 1.169 119 H CB 1.815 31.589 29.762 0.020 0.000 1.851 119 H HN 0.094 nan 8.280 nan 0.000 0.546 120 F N 1.942 121.961 119.950 0.114 0.000 2.350 120 F HA 0.444 4.971 4.527 -0.000 0.000 0.365 120 F C 0.734 176.563 175.800 0.048 0.000 1.122 120 F CA -0.249 57.781 58.000 0.050 0.000 1.139 120 F CB 0.544 39.562 39.000 0.030 0.000 1.220 120 F HN 0.706 nan 8.300 nan 0.000 0.499 121 A N 4.651 127.353 122.820 -0.196 0.000 1.862 121 A HA 0.659 4.978 4.320 -0.000 0.000 0.211 121 A C 0.774 178.304 177.584 -0.089 0.000 1.220 121 A CA 1.044 53.026 52.037 -0.093 0.000 0.616 121 A CB -0.470 18.467 19.000 -0.104 0.000 0.878 121 A HN 0.863 nan 8.150 nan 0.000 0.453 122 A N -2.079 120.565 122.820 -0.293 0.000 2.529 122 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 122 A C -0.644 176.839 177.584 -0.169 0.000 1.205 122 A CA 0.238 52.211 52.037 -0.106 0.000 0.671 122 A CB 0.480 19.446 19.000 -0.056 0.000 1.301 122 A HN 0.688 nan 8.150 nan 0.000 0.450 123 S N -0.275 115.455 115.700 0.049 0.000 2.647 123 S HA 0.650 5.120 4.470 -0.000 0.000 0.300 123 S C -0.482 174.141 174.600 0.038 0.000 1.129 123 S CA 0.392 58.647 58.200 0.093 0.000 1.029 123 S CB 0.315 63.639 63.200 0.207 0.000 1.007 123 S HN 2.290 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.922 119.914 0.014 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.304 62.300 0.006 0.000 0.000 124 V CB 0.000 31.834 31.823 0.019 0.000 0.000 124 V HN 0.000 nan 8.190 nan 0.000 0.000