============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 7 1.000 102.470 113.319 35.498 -99.200 -91.000 TRP 9 1.040 98.877 121.636 32.707 -99.200 -91.000 TRP6 9 1.020 99.627 122.780 34.634 -99.200 -91.000 TYR 16 0.840 87.970 113.799 41.410 -99.200 -91.000 PHE 19 1.000 82.273 118.453 36.995 -99.200 -91.000 PHE 25 1.000 82.876 125.145 25.999 -99.200 -91.000 PHE 29 1.000 76.254 126.903 23.433 -99.200 -91.000 HIS 30 0.900 70.083 128.986 31.686 -99.200 -91.000 HIS 52 0.900 83.919 122.283 23.449 -99.200 -91.000 TRP 66 1.040 69.964 129.596 17.745 -99.200 -91.000 TRP6 66 1.020 72.055 129.999 18.771 -99.200 -91.000 PHE 70 1.000 67.668 133.492 20.477 -99.200 -91.000 TYR 83 0.840 86.338 131.395 21.766 -99.200 -91.000 PHE 86 1.000 85.033 128.440 27.230 -99.200 -91.000 PHE 91 1.000 91.214 134.432 29.800 -99.200 -91.000 TYR 97 0.840 86.647 125.347 38.536 -99.200 -91.000 TYR 124 0.840 92.380 125.061 30.197 -99.200 -91.000 TYR 141 0.840 101.553 119.803 38.163 -99.200 -91.000 PHE 145 1.000 108.962 124.048 27.837 -99.200 -91.000 TYR 158 0.840 96.807 118.070 13.253 -99.200 -91.000 TRP 160 1.040 101.377 119.628 14.871 -99.200 -91.000 TRP6 160 1.020 102.611 117.866 13.881 -99.200 -91.000 TYR 163 0.840 106.606 115.066 17.215 -99.200 -91.000 TYR 172 0.840 119.031 111.630 22.093 -99.200 -91.000 HIS 176 0.900 114.465 106.017 25.829 -99.200 -91.000 TRP 196 1.040 106.112 103.156 26.232 -99.200 -91.000 TRP6 196 1.020 105.245 100.995 25.809 -99.200 -91.000 PHE 233 1.000 91.057 107.094 29.486 -99.200 -91.000 HIS 239 0.900 100.696 102.075 23.898 -99.200 -91.000 PHE 240 1.000 101.125 100.105 30.429 -99.200 -91.000 HIS 254 0.900 103.776 95.334 33.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rdfB1 LYS 5 HA -0.53 -0.14 0.17 -0.75 4.32 3.06 1rdfB1 LYS 5 HB2 -0.14 -0.01 0.03 -0.04 1.87 1.72 1rdfB1 LYS 5 HB3 -0.14 0.04 -0.10 -0.04 1.79 1.56 1rdfB1 LYS 5 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.29 1rdfB1 LYS 5 HG3 -0.06 0.04 0.01 -0.04 1.46 1.41 1rdfB1 LYS 5 HD2 0.01 0.09 -0.01 -0.04 1.69 1.74 1rdfB1 LYS 5 HD3 -0.06 -0.07 0.01 -0.04 1.68 1.52 1rdfB1 LYS 5 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 1rdfB1 LYS 5 HE3 0.12 -0.02 -0.00 -0.04 2.99 3.04 1rdfB1 ILE 6 H -0.09 0.05 0.04 -0.55 8.25 7.70 1rdfB1 ILE 6 HA 0.07 -0.11 0.20 -0.75 4.18 3.59 1rdfB1 ILE 6 HB -0.10 -0.01 -0.06 -0.04 1.89 1.68 1rdfB1 ILE 6 HG12 -0.07 -0.04 -0.08 -0.04 1.49 1.26 1rdfB1 ILE 6 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.01 1rdfB1 ILE 6 HG23 -0.10 0.02 -0.26 -0.04 0.93 0.54 1rdfB1 ILE 6 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 1rdfB1 GLU 7 H 0.11 0.10 0.06 -0.55 8.60 8.33 1rdfB1 GLU 7 HA 0.01 0.22 0.57 -0.75 4.29 4.33 1rdfB1 GLU 7 HB2 0.13 -0.01 0.10 -0.04 2.09 2.28 1rdfB1 GLU 7 HB3 0.06 0.00 0.07 -0.04 1.99 2.08 1rdfB1 GLU 7 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.34 1rdfB1 GLU 7 HG3 0.03 -0.05 -0.09 -0.04 2.34 2.19 1rdfB1 ALA 8 H 0.10 0.40 0.04 -0.55 8.40 8.39 1rdfB1 ALA 8 HA 0.08 0.19 0.74 -0.75 4.34 4.59 1rdfB1 ALA 8 HB3 0.09 -0.01 -0.15 -0.04 1.41 1.30 1rdfB1 VAL 9 H 0.12 0.47 0.01 -0.55 8.24 8.30 1rdfB1 VAL 9 HA 0.03 0.10 1.00 -0.75 4.13 4.51 1rdfB1 VAL 9 HB 0.23 0.05 0.14 -0.04 2.12 2.50 1rdfB1 VAL 9 HG13 -0.34 -0.03 -0.26 -0.04 0.97 0.30 1rdfB1 VAL 9 HG23 0.03 0.00 -0.27 -0.04 0.95 0.68 1rdfB1 ILE 10 H 0.05 0.44 0.12 -0.55 8.25 8.32 1rdfB1 ILE 10 HA 0.18 0.03 0.58 -0.75 4.18 4.21 1rdfB1 ILE 10 HB 0.08 0.09 0.12 -0.04 1.89 2.14 1rdfB1 ILE 10 HG12 0.15 -0.13 -0.13 -0.04 1.49 1.33 1rdfB1 ILE 10 HG13 0.11 0.02 -0.14 -0.04 1.21 1.15 1rdfB1 ILE 10 HG23 0.15 -0.03 -0.33 -0.04 0.93 0.68 1rdfB1 ILE 10 HD13 0.12 0.01 -0.10 -0.04 0.88 0.86 1rdfB1 PHE 11 H 0.37 0.50 0.41 -0.55 8.34 9.07 1rdfB1 PHE 11 HA 0.01 0.02 0.68 -0.75 4.62 4.58 1rdfB1 PHE 11 HB2 -0.03 0.05 0.18 -0.04 3.15 3.31 1rdfB1 PHE 11 HB3 -0.13 0.05 0.17 -0.04 3.06 3.12 1rdfB1 PHE 11 HD2 -0.04 0.09 0.04 -0.04 7.28 7.33 1rdfB1 PHE 11 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.28 1rdfB1 PHE 11 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.16 1rdfB1 ASP 12 H 0.11 0.08 0.26 -0.55 8.40 8.31 1rdfB1 ASP 12 HA 0.21 0.28 0.88 -0.75 4.63 5.24 1rdfB1 ASP 12 HB2 0.10 0.19 0.26 -0.04 2.71 3.22 1rdfB1 ASP 12 HB3 0.10 -0.07 0.16 -0.04 2.70 2.84 1rdfB1 TRP 13 H 0.37 0.11 0.17 -0.55 7.97 8.07 1rdfB1 TRP 13 HA 0.16 0.21 0.99 -0.75 4.62 5.23 1rdfB1 TRP 13 HB2 0.17 -0.08 0.22 -0.04 3.23 3.51 1rdfB1 TRP 13 HB3 0.21 0.05 0.11 -0.04 3.23 3.56 1rdfB1 TRP 13 HD1 0.17 0.09 -0.23 -0.04 7.22 7.21 1rdfB1 TRP 13 HE1 0.15 0.01 -0.18 -0.04 10.20 10.13 1rdfB1 TRP 13 HE3 0.23 -0.03 -0.11 -0.04 7.59 7.65 1rdfB1 TRP 13 HZ2 0.01 0.07 -0.09 -0.04 7.44 7.39 1rdfB1 TRP 13 HZ3 0.24 0.08 -0.14 -0.04 7.13 7.26 1rdfB1 TRP 13 HH2 -0.06 0.08 -0.06 -0.04 7.19 7.11 1rdfB1 ALA 14 H 0.43 0.09 0.17 -0.55 8.40 8.54 1rdfB1 ALA 14 HA 0.25 0.56 0.58 -0.75 4.34 4.98 1rdfB1 ALA 14 HB3 0.20 -0.02 0.14 -0.04 1.41 1.70 1rdfB1 GLY 15 H 0.14 0.66 0.33 -0.55 8.43 9.02 1rdfB1 GLY 15 HA2 0.04 0.24 0.53 -0.51 4.01 4.31 1rdfB1 GLY 15 HA3 0.07 -0.13 0.59 -0.51 4.01 4.03 1rdfB1 THR 16 H 0.10 0.51 -0.62 -0.55 8.28 7.72 1rdfB1 THR 16 HA 0.05 0.14 0.69 -0.75 4.39 4.51 1rdfB1 THR 16 HB 0.07 0.01 -0.24 -0.04 4.32 4.12 1rdfB1 THR 16 HG23 0.11 -0.06 -0.15 -0.04 1.22 1.09 1rdfB1 THR 17 H -0.04 0.34 0.12 -0.55 8.28 8.16 1rdfB1 THR 17 HA -0.23 0.12 0.73 -0.75 4.39 4.26 1rdfB1 THR 17 HB -1.26 -0.05 0.03 -0.04 4.32 3.00 1rdfB1 THR 17 HG23 -0.40 0.02 0.03 -0.04 1.22 0.83 1rdfB1 VAL 18 H 0.07 0.30 -0.09 -0.55 8.24 7.97 1rdfB1 VAL 18 HA 0.07 0.22 0.67 -0.75 4.13 4.33 1rdfB1 VAL 18 HB 0.14 0.08 -0.46 -0.04 2.12 1.84 1rdfB1 VAL 18 HG13 0.47 -0.03 -0.25 -0.04 0.97 1.12 1rdfB1 VAL 18 HG23 0.21 0.12 -0.60 -0.04 0.95 0.64 1rdfB1 ASP 19 H 0.18 0.39 -0.09 -0.55 8.40 8.32 1rdfB1 ASP 19 HA 0.26 0.04 0.37 -0.75 4.63 4.54 1rdfB1 ASP 19 HB2 0.32 0.22 -0.17 -0.04 2.71 3.04 1rdfB1 ASP 19 HB3 0.26 0.00 0.37 -0.04 2.70 3.30 1rdfB1 TYR 20 H 0.31 0.18 0.12 -0.55 8.29 8.34 1rdfB1 TYR 20 HA 0.14 0.24 0.63 -0.75 4.56 4.81 1rdfB1 TYR 20 HB2 0.07 0.05 0.13 -0.04 3.06 3.27 1rdfB1 TYR 20 HB3 0.07 -0.08 0.25 -0.04 2.98 3.17 1rdfB1 TYR 20 HD2 0.07 -0.03 0.03 -0.04 7.15 7.18 1rdfB1 TYR 20 HE2 0.05 0.05 -0.39 -0.04 6.85 6.52 1rdfB1 GLY 21 H -0.05 0.52 0.07 -0.55 8.43 8.42 1rdfB1 GLY 21 HA2 0.07 0.06 -0.01 -0.51 4.01 3.62 1rdfB1 GLY 21 HA3 0.59 0.15 0.44 -0.51 4.01 4.68 1rdfB1 CYS 22 H 0.26 0.14 -0.59 -0.55 8.50 7.76 1rdfB1 CYS 22 HA 0.19 -0.04 0.24 -0.75 4.58 4.22 1rdfB1 CYS 22 HB2 0.07 -0.04 -0.29 -0.04 2.97 2.67 1rdfB1 CYS 22 HB3 -0.00 0.22 0.15 -0.04 2.97 3.30 1rdfB1 PHE 23 H 0.50 0.11 -0.17 -0.55 8.34 8.23 1rdfB1 PHE 23 HA 0.07 0.21 0.62 -0.75 4.62 4.76 1rdfB1 PHE 23 HB2 0.21 0.01 -0.04 -0.04 3.15 3.29 1rdfB1 PHE 23 HB3 0.11 0.02 -0.02 -0.04 3.06 3.13 1rdfB1 PHE 23 HD2 0.11 -0.05 -0.21 -0.04 7.28 7.09 1rdfB1 PHE 23 HE2 0.09 -0.00 -0.20 -0.04 7.38 7.23 1rdfB1 PHE 23 HZ 0.08 -0.01 -0.26 -0.04 7.32 7.09 1rdfB1 ALA 24 H -0.03 0.01 -0.14 -0.55 8.40 7.70 1rdfB1 ALA 24 HA -0.81 0.13 0.31 -0.75 4.34 3.21 1rdfB1 ALA 24 HB3 -0.37 0.02 0.03 -0.04 1.41 1.05 1rdfB1 PRO 25 HA 0.10 0.08 0.47 -0.51 4.44 4.58 1rdfB1 PRO 25 HB2 0.30 0.09 0.05 -0.04 2.28 2.68 1rdfB1 PRO 25 HB3 0.46 0.06 0.07 -0.04 2.02 2.56 1rdfB1 PRO 25 HG2 0.17 0.07 0.01 -0.04 2.03 2.24 1rdfB1 PRO 25 HG3 0.33 0.05 -0.01 -0.04 2.03 2.36 1rdfB1 PRO 25 HD2 0.10 0.28 -0.26 -0.04 3.68 3.76 1rdfB1 PRO 25 HD3 0.11 0.00 -0.00 -0.04 3.65 3.71 1rdfB1 LEU 26 H 0.13 0.25 -0.18 -0.55 8.37 8.03 1rdfB1 LEU 26 HA 0.24 0.04 0.32 -0.75 4.35 4.19 1rdfB1 LEU 26 HB2 -0.03 0.08 0.06 -0.04 1.64 1.72 1rdfB1 LEU 26 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 1rdfB1 LEU 26 HG 0.07 0.02 -0.41 -0.04 1.64 1.27 1rdfB1 LEU 26 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.87 1rdfB1 LEU 26 HD23 -0.36 -0.01 -0.07 -0.04 0.89 0.40 1rdfB1 GLU 27 H 0.08 0.62 -0.44 -0.55 8.60 8.31 1rdfB1 GLU 27 HA 0.12 0.03 0.39 -0.75 4.29 4.07 1rdfB1 GLU 27 HB2 0.10 0.28 0.08 -0.04 2.09 2.51 1rdfB1 GLU 27 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 1rdfB1 GLU 27 HG2 0.10 0.01 -0.06 -0.04 2.34 2.35 1rdfB1 GLU 27 HG3 0.11 -0.02 0.03 -0.04 2.34 2.41 1rdfB1 VAL 28 H -0.02 0.38 -0.13 -0.55 8.24 7.92 1rdfB1 VAL 28 HA -0.05 0.08 0.48 -0.75 4.13 3.88 1rdfB1 VAL 28 HB -0.37 0.00 0.20 -0.04 2.12 1.92 1rdfB1 VAL 28 HG13 -0.43 0.01 0.02 -0.04 0.97 0.53 1rdfB1 VAL 28 HG23 -0.35 0.12 0.04 -0.04 0.95 0.72 1rdfB1 PHE 29 H 0.18 0.72 0.09 -0.55 8.34 8.77 1rdfB1 PHE 29 HA 0.23 -0.06 0.33 -0.75 4.62 4.37 1rdfB1 PHE 29 HB2 0.03 0.10 0.09 -0.04 3.15 3.33 1rdfB1 PHE 29 HB3 -0.10 -0.01 -0.06 -0.04 3.06 2.85 1rdfB1 PHE 29 HD2 -0.04 -0.02 -0.15 -0.04 7.28 7.03 1rdfB1 PHE 29 HE2 -0.38 -0.03 -0.05 -0.04 7.38 6.88 1rdfB1 PHE 29 HZ -0.90 -0.10 -0.02 -0.04 7.32 6.26 1rdfB1 MET 30 H 0.20 0.58 -0.34 -0.55 8.47 8.36 1rdfB1 MET 30 HA 0.11 -0.05 0.43 -0.75 4.52 4.26 1rdfB1 MET 30 HB2 0.11 0.16 0.10 -0.04 2.15 2.47 1rdfB1 MET 30 HB3 0.09 -0.05 0.07 -0.04 2.03 2.11 1rdfB1 MET 30 HG2 0.05 0.11 -0.07 -0.04 2.63 2.68 1rdfB1 MET 30 HG3 0.07 0.05 -0.00 -0.04 2.56 2.63 1rdfB1 MET 30 HE3 0.07 0.00 0.05 -0.04 2.10 2.18 1rdfB1 GLU 31 H 0.16 0.65 -0.63 -0.55 8.60 8.22 1rdfB1 GLU 31 HA 0.10 0.10 0.80 -0.75 4.29 4.52 1rdfB1 GLU 31 HB2 0.05 0.26 0.22 -0.04 2.09 2.58 1rdfB1 GLU 31 HB3 0.06 -0.03 0.26 -0.04 1.99 2.23 1rdfB1 GLU 31 HG2 0.04 -0.06 -0.11 -0.04 2.34 2.17 1rdfB1 GLU 31 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1rdfB1 ILE 32 H 0.18 0.47 0.11 -0.55 8.25 8.46 1rdfB1 ILE 32 HA 0.11 0.06 0.30 -0.75 4.18 3.89 1rdfB1 ILE 32 HB 0.35 0.05 -0.01 -0.04 1.89 2.24 1rdfB1 ILE 32 HG12 0.10 0.03 -0.12 -0.04 1.49 1.46 1rdfB1 ILE 32 HG13 0.21 0.28 -0.02 -0.04 1.21 1.64 1rdfB1 ILE 32 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.84 1rdfB1 ILE 32 HD13 0.29 -0.05 -0.18 -0.04 0.88 0.90 1rdfB1 PHE 33 H 0.57 0.40 -0.19 -0.55 8.34 8.56 1rdfB1 PHE 33 HA 0.08 0.12 0.47 -0.75 4.62 4.54 1rdfB1 PHE 33 HB2 0.12 0.12 0.09 -0.04 3.15 3.44 1rdfB1 PHE 33 HB3 0.08 -0.12 -0.03 -0.04 3.06 2.96 1rdfB1 PHE 33 HD2 0.18 0.02 0.00 -0.04 7.28 7.44 1rdfB1 PHE 33 HE2 0.19 0.00 -0.01 -0.04 7.38 7.52 1rdfB1 PHE 33 HZ 0.11 -0.08 -0.06 -0.04 7.32 7.25 1rdfB1 HIS 34 H 0.31 0.37 -0.24 -0.55 8.41 8.30 1rdfB1 HIS 34 HA 0.06 -0.07 0.48 -0.75 4.63 4.34 1rdfB1 HIS 34 HB2 0.08 0.05 0.23 -0.04 3.26 3.58 1rdfB1 HIS 34 HB3 0.07 0.20 0.18 -0.04 3.20 3.61 1rdfB1 HIS 34 HD2 0.03 0.02 -0.22 -0.04 6.97 6.76 1rdfB1 HIS 34 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 1rdfB1 LYS 35 H 0.16 0.35 -0.40 -0.55 8.42 7.97 1rdfB1 LYS 35 HA 0.11 0.07 0.48 -0.75 4.32 4.23 1rdfB1 LYS 35 HB2 0.09 0.05 0.00 -0.04 1.87 1.98 1rdfB1 LYS 35 HB3 0.06 0.08 0.05 -0.04 1.79 1.94 1rdfB1 LYS 35 HG2 0.05 0.01 0.08 -0.04 1.46 1.56 1rdfB1 LYS 35 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.40 1rdfB1 LYS 35 HD2 0.02 0.06 -0.14 -0.04 1.69 1.59 1rdfB1 LYS 35 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1rdfB1 LYS 35 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1rdfB1 LYS 35 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1rdfB1 ARG 36 H -0.02 0.19 -0.25 -0.55 8.46 7.83 1rdfB1 ARG 36 HA -0.04 0.12 0.72 -0.75 4.34 4.39 1rdfB1 ARG 36 HB2 -0.14 0.10 0.14 -0.04 1.90 1.96 1rdfB1 ARG 36 HB3 -0.35 -0.02 0.01 -0.04 1.80 1.40 1rdfB1 ARG 36 HG2 -0.03 0.01 0.07 -0.04 1.67 1.68 1rdfB1 ARG 36 HG3 -0.06 -0.07 0.04 -0.04 1.67 1.53 1rdfB1 ARG 36 HD2 -0.56 -0.04 0.02 -0.04 3.22 2.60 1rdfB1 ARG 36 HD3 -0.08 0.08 0.17 -0.04 3.22 3.35 1rdfB1 GLY 37 H -0.12 0.11 -0.37 -0.55 8.43 7.50 1rdfB1 GLY 37 HA2 -0.17 0.05 0.22 -0.51 4.01 3.60 1rdfB1 GLY 37 HA3 -0.24 0.16 0.80 -0.51 4.01 4.22 1rdfB1 VAL 38 H -0.14 0.22 0.14 -0.55 8.24 7.91 1rdfB1 VAL 38 HA -0.14 0.24 0.87 -0.75 4.13 4.35 1rdfB1 VAL 38 HB 0.10 -0.04 -0.03 -0.04 2.12 2.11 1rdfB1 VAL 38 HG13 0.26 -0.03 -0.34 -0.04 0.97 0.82 1rdfB1 VAL 38 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 1rdfB1 ALA 39 H 0.13 -0.03 -0.48 -0.55 8.40 7.48 1rdfB1 ALA 39 HA 0.19 -0.02 0.36 -0.75 4.34 4.11 1rdfB1 ALA 39 HB3 0.00 0.10 0.11 -0.04 1.41 1.58 1rdfB1 ILE 40 H 0.11 0.12 0.12 -0.55 8.25 8.04 1rdfB1 ILE 40 HA 0.03 0.19 0.82 -0.75 4.18 4.46 1rdfB1 ILE 40 HB -0.09 0.01 -0.03 -0.04 1.89 1.74 1rdfB1 ILE 40 HG12 -0.05 -0.09 0.05 -0.04 1.49 1.36 1rdfB1 ILE 40 HG13 -0.05 0.06 -0.23 -0.04 1.21 0.95 1rdfB1 ILE 40 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.65 1rdfB1 ILE 40 HD13 -0.49 -0.00 -0.21 -0.04 0.88 0.13 1rdfB1 THR 41 H 0.00 0.11 0.12 -0.55 8.28 7.96 1rdfB1 THR 41 HA 0.03 0.19 0.53 -0.75 4.39 4.39 1rdfB1 THR 41 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1rdfB1 THR 41 HG23 0.02 0.05 0.05 -0.04 1.22 1.29 1rdfB1 ALA 42 H 0.02 0.18 0.16 -0.55 8.40 8.21 1rdfB1 ALA 42 HA 0.00 0.12 0.35 -0.75 4.34 4.06 1rdfB1 ALA 42 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 1rdfB1 GLU 43 H -0.02 0.10 -0.04 -0.55 8.60 8.10 1rdfB1 GLU 43 HA -0.06 0.12 0.41 -0.75 4.29 4.02 1rdfB1 GLU 43 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1rdfB1 GLU 43 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 1rdfB1 GLU 43 HG2 -0.03 0.08 0.06 -0.04 2.34 2.42 1rdfB1 GLU 43 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 1rdfB1 GLU 44 H -0.04 0.08 -0.45 -0.55 8.60 7.64 1rdfB1 GLU 44 HA -0.08 0.07 0.38 -0.75 4.29 3.91 1rdfB1 GLU 44 HB2 -0.06 0.16 0.03 -0.04 2.09 2.18 1rdfB1 GLU 44 HB3 -0.09 0.05 -0.04 -0.04 1.99 1.86 1rdfB1 GLU 44 HG2 -0.05 0.05 0.00 -0.04 2.34 2.31 1rdfB1 GLU 44 HG3 -0.04 -0.10 -0.01 -0.04 2.34 2.16 1rdfB1 ALA 45 H -0.08 0.40 -0.25 -0.55 8.40 7.93 1rdfB1 ALA 45 HA -0.19 0.09 0.57 -0.75 4.34 4.05 1rdfB1 ALA 45 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 1rdfB1 ARG 46 H -0.09 0.27 -0.41 -0.55 8.46 7.68 1rdfB1 ARG 46 HA -0.07 0.04 0.64 -0.75 4.34 4.20 1rdfB1 ARG 46 HB2 -0.09 0.16 0.23 -0.04 1.90 2.16 1rdfB1 ARG 46 HB3 -0.09 -0.01 -0.04 -0.04 1.80 1.62 1rdfB1 ARG 46 HG2 -0.13 -0.01 -0.00 -0.04 1.67 1.49 1rdfB1 ARG 46 HG3 -0.10 0.08 -0.04 -0.04 1.67 1.57 1rdfB1 ARG 46 HD2 -0.08 -0.15 -0.18 -0.04 3.22 2.78 1rdfB1 ARG 46 HD3 -0.09 0.09 0.00 -0.04 3.22 3.18 1rdfB1 LYS 47 H -0.12 0.27 0.03 -0.55 8.42 8.05 1rdfB1 LYS 47 HA -0.12 -0.02 0.25 -0.75 4.32 3.67 1rdfB1 LYS 47 HB2 -0.13 0.07 0.07 -0.04 1.87 1.84 1rdfB1 LYS 47 HB3 -0.14 -0.01 -0.14 -0.04 1.79 1.46 1rdfB1 LYS 47 HG2 -0.09 0.01 0.07 -0.04 1.46 1.41 1rdfB1 LYS 47 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 1rdfB1 LYS 47 HD2 -0.10 -0.01 0.08 -0.04 1.69 1.61 1rdfB1 LYS 47 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 1rdfB1 LYS 47 HE2 -0.09 0.00 0.01 -0.04 2.99 2.87 1rdfB1 LYS 47 HE3 -0.12 0.02 0.02 -0.04 2.99 2.88 1rdfB1 PRO 48 HA -0.23 0.12 0.81 -0.51 4.44 4.63 1rdfB1 PRO 48 HB2 -1.39 -0.18 0.20 -0.04 2.28 0.87 1rdfB1 PRO 48 HB3 -0.54 -0.11 0.06 -0.04 2.02 1.39 1rdfB1 PRO 48 HG2 -0.63 0.08 -0.02 -0.04 2.03 1.43 1rdfB1 PRO 48 HG3 -0.34 0.02 -0.02 -0.04 2.03 1.65 1rdfB1 PRO 48 HD2 -0.25 0.17 -0.14 -0.04 3.68 3.42 1rdfB1 PRO 48 HD3 -0.22 0.18 -0.62 -0.04 3.65 2.96 1rdfB1 MET 49 H -0.43 0.15 0.11 -0.55 8.47 7.75 1rdfB1 MET 49 HA 0.13 0.02 0.43 -0.75 4.52 4.35 1rdfB1 MET 49 HB2 -0.07 0.23 -0.20 -0.04 2.15 2.07 1rdfB1 MET 49 HB3 -0.01 -0.11 0.16 -0.04 2.03 2.04 1rdfB1 MET 49 HG2 -0.04 0.36 0.12 -0.04 2.63 3.02 1rdfB1 MET 49 HG3 -0.04 -0.06 0.00 -0.04 2.56 2.42 1rdfB1 MET 49 HE3 -0.03 -0.02 0.09 -0.04 2.10 2.10 1rdfB1 PRO 50 HA -0.00 0.03 0.31 -0.51 4.44 4.27 1rdfB1 LEU 51 H -0.02 -0.04 -1.20 -0.55 8.37 6.56 1rdfB1 LEU 51 HA 0.03 0.10 0.58 -0.75 4.35 4.31 1rdfB1 LEU 51 HB2 -0.11 -0.06 0.06 -0.04 1.64 1.49 1rdfB1 LEU 51 HB3 0.04 -0.22 -0.01 -0.04 1.64 1.41 1rdfB1 LEU 51 HG -0.09 0.08 -0.10 -0.04 1.64 1.49 1rdfB1 LEU 51 HD13 -0.13 -0.00 -0.11 -0.04 0.93 0.65 1rdfB1 LEU 51 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1rdfB1 LEU 52 H 0.41 0.04 0.10 -0.55 8.37 8.38 1rdfB1 LEU 52 HA 0.36 -0.02 0.35 -0.75 4.35 4.29 1rdfB1 LEU 52 HB2 0.32 -0.08 0.21 -0.04 1.64 2.05 1rdfB1 LEU 52 HB3 0.39 0.08 0.09 -0.04 1.64 2.16 1rdfB1 LEU 52 HG 0.15 0.07 -0.57 -0.04 1.64 1.24 1rdfB1 LEU 52 HD13 0.28 0.03 -0.01 -0.04 0.93 1.19 1rdfB1 LEU 52 HD23 0.13 0.02 0.02 -0.04 0.89 1.02 1rdfB1 LYS 53 H 0.14 -0.11 -0.38 -0.55 8.42 7.51 1rdfB1 LYS 53 HA 0.19 0.28 0.84 -0.75 4.32 4.88 1rdfB1 LYS 53 HB2 0.08 0.21 -0.01 -0.04 1.87 2.11 1rdfB1 LYS 53 HB3 -0.01 -0.20 0.09 -0.04 1.79 1.63 1rdfB1 LYS 53 HG2 0.14 0.09 0.06 -0.04 1.46 1.71 1rdfB1 LYS 53 HG3 0.05 0.09 0.04 -0.04 1.46 1.60 1rdfB1 LYS 53 HD2 -0.13 -0.01 0.14 -0.04 1.69 1.64 1rdfB1 LYS 53 HD3 -0.30 0.05 0.19 -0.04 1.68 1.58 1rdfB1 LYS 53 HE2 0.19 0.02 0.04 -0.04 2.99 3.20 1rdfB1 LYS 53 HE3 0.05 0.09 0.03 -0.04 2.99 3.12 1rdfB1 ILE 54 H -0.34 0.26 0.12 -0.55 8.25 7.74 1rdfB1 ILE 54 HA -0.42 0.08 0.37 -0.75 4.18 3.46 1rdfB1 ILE 54 HB -0.21 0.09 0.01 -0.04 1.89 1.74 1rdfB1 ILE 54 HG12 -0.18 -0.07 0.09 -0.04 1.49 1.29 1rdfB1 ILE 54 HG13 -0.11 0.04 -0.22 -0.04 1.21 0.87 1rdfB1 ILE 54 HG23 -0.68 -0.00 0.05 -0.04 0.93 0.25 1rdfB1 ILE 54 HD13 -0.09 0.04 -0.04 -0.04 0.88 0.75 1rdfB1 ASP 55 H -0.06 0.03 -0.39 -0.55 8.40 7.43 1rdfB1 ASP 55 HA -0.04 0.16 0.33 -0.75 4.63 4.33 1rdfB1 ASP 55 HB2 -0.01 -0.03 -0.08 -0.04 2.71 2.55 1rdfB1 ASP 55 HB3 -0.02 0.11 0.01 -0.04 2.70 2.76 1rdfB1 HIS 56 H 0.08 0.10 -0.33 -0.55 8.41 7.72 1rdfB1 HIS 56 HA -0.12 0.11 0.44 -0.75 4.63 4.30 1rdfB1 HIS 56 HB2 -0.06 -0.23 0.12 -0.04 3.26 3.06 1rdfB1 HIS 56 HB3 0.01 0.22 0.04 -0.04 3.20 3.43 1rdfB1 HIS 56 HD2 -0.46 -0.03 0.09 -0.04 6.97 6.53 1rdfB1 HIS 56 HE1 -0.31 0.12 0.17 -0.04 7.75 7.68 1rdfB1 VAL 57 H 0.05 0.24 -0.39 -0.55 8.24 7.60 1rdfB1 VAL 57 HA 0.23 0.13 0.62 -0.75 4.13 4.35 1rdfB1 VAL 57 HB 0.07 -0.07 0.20 -0.04 2.12 2.27 1rdfB1 VAL 57 HG13 0.31 0.08 0.15 -0.04 0.97 1.47 1rdfB1 VAL 57 HG23 0.30 0.04 -0.05 -0.04 0.95 1.21 1rdfB1 ARG 58 H 0.06 0.13 -0.88 -0.55 8.46 7.21 1rdfB1 ARG 58 HA 0.00 0.10 0.49 -0.75 4.34 4.17 1rdfB1 ARG 58 HB2 -0.02 0.16 -0.15 -0.04 1.90 1.84 1rdfB1 ARG 58 HB3 -0.02 0.05 0.12 -0.04 1.80 1.90 1rdfB1 ARG 58 HG2 -0.04 -0.01 -0.17 -0.04 1.67 1.40 1rdfB1 ARG 58 HG3 -0.05 -0.00 0.00 -0.04 1.67 1.58 1rdfB1 ARG 58 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1rdfB1 ARG 58 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.11 1rdfB1 ALA 59 H -0.02 0.69 0.16 -0.55 8.40 8.68 1rdfB1 ALA 59 HA -0.05 0.03 0.33 -0.75 4.34 3.90 1rdfB1 ALA 59 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.39 1rdfB1 LEU 60 H 0.03 -0.22 -0.86 -0.55 8.37 6.77 1rdfB1 LEU 60 HA -0.10 0.12 0.48 -0.75 4.35 4.10 1rdfB1 LEU 60 HB2 0.14 -0.10 0.12 -0.04 1.64 1.75 1rdfB1 LEU 60 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 1rdfB1 LEU 60 HG -0.03 0.07 0.09 -0.04 1.64 1.72 1rdfB1 LEU 60 HD13 -0.47 -0.05 -0.02 -0.04 0.93 0.36 1rdfB1 LEU 60 HD23 -0.38 0.01 -0.03 -0.04 0.89 0.45 1rdfB1 THR 61 H 0.24 0.08 -0.11 -0.55 8.28 7.94 1rdfB1 THR 61 HA 0.03 0.29 0.86 -0.75 4.39 4.81 1rdfB1 THR 61 HB 0.54 -0.07 0.13 -0.04 4.32 4.88 1rdfB1 THR 61 HG23 0.15 0.04 0.08 -0.04 1.22 1.44 1rdfB1 GLU 62 H -0.02 0.17 -0.13 -0.55 8.60 8.08 1rdfB1 GLU 62 HA -0.21 0.13 0.78 -0.75 4.29 4.23 1rdfB1 GLU 62 HB2 -0.05 0.26 0.09 -0.04 2.09 2.34 1rdfB1 GLU 62 HB3 -0.11 -0.04 0.10 -0.04 1.99 1.90 1rdfB1 GLU 62 HG2 -0.09 -0.04 0.04 -0.04 2.34 2.20 1rdfB1 GLU 62 HG3 -0.28 -0.01 0.09 -0.04 2.34 2.10 1rdfB1 MET 63 H -0.05 -0.01 0.05 -0.55 8.47 7.92 1rdfB1 MET 63 HA -0.06 0.13 0.67 -0.75 4.52 4.51 1rdfB1 MET 63 HB2 -0.05 -0.01 -0.03 -0.04 2.15 2.02 1rdfB1 MET 63 HB3 -0.05 -0.02 -0.05 -0.04 2.03 1.87 1rdfB1 MET 63 HG2 -0.05 -0.04 -0.04 -0.04 2.63 2.46 1rdfB1 MET 63 HG3 -0.06 0.17 0.05 -0.04 2.56 2.68 1rdfB1 MET 63 HE3 -0.04 -0.02 -0.08 -0.04 2.10 1.92 1rdfB1 PRO 64 HA -0.04 0.03 0.49 -0.51 4.44 4.42 1rdfB1 PRO 64 HB2 -0.03 0.15 0.13 -0.04 2.28 2.49 1rdfB1 PRO 64 HB3 -0.04 -0.12 0.20 -0.04 2.02 2.01 1rdfB1 PRO 64 HG2 -0.06 0.41 0.31 -0.04 2.03 2.65 1rdfB1 PRO 64 HG3 -0.05 -0.09 0.13 -0.04 2.03 1.97 1rdfB1 PRO 64 HD2 -0.03 0.05 -0.01 -0.04 3.68 3.65 1rdfB1 PRO 64 HD3 -0.05 0.02 0.14 -0.04 3.65 3.72 1rdfB1 ARG 65 H -0.02 0.06 0.12 -0.55 8.46 8.06 1rdfB1 ARG 65 HA -0.01 0.08 0.36 -0.75 4.34 4.02 1rdfB1 ARG 65 HB2 -0.02 0.05 0.16 -0.04 1.90 2.05 1rdfB1 ARG 65 HB3 -0.01 0.04 0.07 -0.04 1.80 1.85 1rdfB1 ARG 65 HG2 -0.00 -0.41 0.20 -0.04 1.67 1.42 1rdfB1 ARG 65 HG3 -0.01 0.08 0.12 -0.04 1.67 1.82 1rdfB1 ARG 65 HD2 -0.01 0.03 0.05 -0.04 3.22 3.26 1rdfB1 ARG 65 HD3 -0.01 0.04 0.06 -0.04 3.22 3.26 1rdfB1 ILE 66 H 0.01 0.14 0.12 -0.55 8.25 7.97 1rdfB1 ILE 66 HA 0.03 -0.01 0.32 -0.75 4.18 3.76 1rdfB1 ILE 66 HB 0.02 0.12 -0.18 -0.04 1.89 1.80 1rdfB1 ILE 66 HG12 0.00 -0.09 -0.01 -0.04 1.49 1.35 1rdfB1 ILE 66 HG13 0.00 0.02 -0.01 -0.04 1.21 1.18 1rdfB1 ILE 66 HG23 0.04 0.01 0.08 -0.04 0.93 1.01 1rdfB1 ILE 66 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 1rdfB1 ALA 67 H 0.02 0.04 -0.44 -0.55 8.40 7.48 1rdfB1 ALA 67 HA 0.09 0.19 0.74 -0.75 4.34 4.60 1rdfB1 ALA 67 HB3 -0.03 0.07 -0.12 -0.04 1.41 1.30 1rdfB1 SER 68 H 0.04 -0.02 -0.04 -0.55 8.46 7.89 1rdfB1 SER 68 HA 0.05 0.20 0.63 -0.75 4.49 4.62 1rdfB1 SER 68 HB2 0.02 -0.02 0.02 -0.04 3.95 3.94 1rdfB1 SER 68 HB3 0.03 0.11 0.13 -0.04 3.93 4.16 1rdfB1 GLU 69 H 0.10 0.06 -0.64 -0.55 8.60 7.57 1rdfB1 GLU 69 HA 0.03 0.20 0.60 -0.75 4.29 4.38 1rdfB1 GLU 69 HB2 0.06 0.11 -0.14 -0.04 2.09 2.09 1rdfB1 GLU 69 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 1rdfB1 GLU 69 HG2 0.04 -0.33 -0.25 -0.04 2.34 1.76 1rdfB1 GLU 69 HG3 0.03 0.09 -0.05 -0.04 2.34 2.38 1rdfB1 TRP 70 H 0.21 -0.02 -0.38 -0.55 7.97 7.24 1rdfB1 TRP 70 HA -0.25 0.28 0.72 -0.75 4.62 4.63 1rdfB1 TRP 70 HB2 -0.10 0.06 0.02 -0.04 3.23 3.17 1rdfB1 TRP 70 HB3 -0.05 0.13 0.14 -0.04 3.23 3.40 1rdfB1 TRP 70 HD1 -0.01 -0.17 -0.68 -0.04 7.22 6.32 1rdfB1 TRP 70 HE1 0.15 0.12 -0.23 -0.04 10.20 10.20 1rdfB1 TRP 70 HE3 -0.08 0.01 -0.01 -0.04 7.59 7.47 1rdfB1 TRP 70 HZ2 0.08 -0.03 -0.01 -0.04 7.44 7.44 1rdfB1 TRP 70 HZ3 -0.31 -0.05 -0.03 -0.04 7.13 6.70 1rdfB1 TRP 70 HH2 -0.10 -0.04 -0.01 -0.04 7.19 7.00 1rdfB1 ASN 71 H 0.22 0.34 0.01 -0.55 8.53 8.55 1rdfB1 ASN 71 HA 0.28 -0.03 0.48 -0.75 4.76 4.73 1rdfB1 ASN 71 HB2 0.07 0.04 0.23 -0.04 2.88 3.18 1rdfB1 ASN 71 HB3 0.08 0.04 0.15 -0.04 2.79 3.01 1rdfB1 ASN 71 HD21 -0.21 0.01 0.06 -0.04 7.03 6.84 1rdfB1 ASN 71 HD22 -0.02 0.34 0.18 -0.04 7.74 8.20 1rdfB1 ARG 72 H 0.14 0.13 -0.10 -0.55 8.46 8.08 1rdfB1 ARG 72 HA 0.07 0.08 0.36 -0.75 4.34 4.10 1rdfB1 ARG 72 HB2 0.04 -0.01 -0.01 -0.04 1.90 1.88 1rdfB1 ARG 72 HB3 0.05 0.19 -0.12 -0.04 1.80 1.88 1rdfB1 ARG 72 HG2 0.06 -0.24 -0.81 -0.04 1.67 0.64 1rdfB1 ARG 72 HG3 0.03 0.11 -0.37 -0.04 1.67 1.40 1rdfB1 ARG 72 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1rdfB1 ARG 72 HD3 0.02 -0.08 0.06 -0.04 3.22 3.18 1rdfB1 VAL 73 H 0.05 0.14 -0.16 -0.55 8.24 7.73 1rdfB1 VAL 73 HA 0.06 0.14 0.66 -0.75 4.13 4.24 1rdfB1 VAL 73 HB -0.24 0.06 0.24 -0.04 2.12 2.14 1rdfB1 VAL 73 HG13 0.04 0.01 0.02 -0.04 0.97 1.00 1rdfB1 VAL 73 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 1rdfB1 PHE 74 H 0.19 0.33 0.27 -0.55 8.34 8.57 1rdfB1 PHE 74 HA -0.04 0.30 1.00 -0.75 4.62 5.13 1rdfB1 PHE 74 HB2 -0.02 0.04 0.06 -0.04 3.15 3.18 1rdfB1 PHE 74 HB3 0.05 -0.05 0.01 -0.04 3.06 3.02 1rdfB1 PHE 74 HD2 -0.24 0.03 -0.37 -0.04 7.28 6.65 1rdfB1 PHE 74 HE2 -0.34 -0.03 0.05 -0.04 7.38 7.02 1rdfB1 PHE 74 HZ -0.28 0.17 0.14 -0.04 7.32 7.31 1rdfB1 ARG 75 H 0.23 -0.07 0.00 -0.55 8.46 8.08 1rdfB1 ARG 75 HA 0.13 -0.02 0.21 -0.75 4.34 3.91 1rdfB1 ARG 75 HB2 0.08 0.28 -0.26 -0.04 1.90 1.96 1rdfB1 ARG 75 HB3 0.07 -0.03 0.06 -0.04 1.80 1.86 1rdfB1 ARG 75 HG2 0.08 -0.04 -0.12 -0.04 1.67 1.55 1rdfB1 ARG 75 HG3 0.08 0.08 -0.42 -0.04 1.67 1.37 1rdfB1 ARG 75 HD2 0.04 0.04 -0.12 -0.04 3.22 3.14 1rdfB1 ARG 75 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.14 1rdfB1 GLN 76 H 0.27 0.09 -1.19 -0.55 8.47 7.09 1rdfB1 GLN 76 HA 0.11 0.16 0.88 -0.75 4.36 4.75 1rdfB1 GLN 76 HB2 0.13 -0.02 0.14 -0.04 2.15 2.36 1rdfB1 GLN 76 HB3 0.09 -0.01 0.09 -0.04 2.02 2.14 1rdfB1 GLN 76 HG2 0.05 0.25 -0.06 -0.04 2.40 2.60 1rdfB1 GLN 76 HG3 0.02 -0.04 0.01 -0.04 2.39 2.33 1rdfB1 GLN 76 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 1rdfB1 GLN 76 HE22 0.03 0.02 -0.09 -0.04 7.69 7.61 1rdfB1 LEU 77 H 0.11 0.18 -0.22 -0.55 8.37 7.89 1rdfB1 LEU 77 HA 0.03 0.01 0.21 -0.75 4.35 3.84 1rdfB1 LEU 77 HB2 -0.09 0.08 -0.03 -0.04 1.64 1.56 1rdfB1 LEU 77 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 1rdfB1 LEU 77 HG 0.01 -0.01 -0.20 -0.04 1.64 1.39 1rdfB1 LEU 77 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1rdfB1 LEU 77 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 1rdfB1 PRO 78 HA -0.05 -0.00 0.47 -0.51 4.44 4.35 1rdfB1 PRO 78 HB2 -0.41 0.04 0.26 -0.04 2.28 2.12 1rdfB1 PRO 78 HB3 -0.61 -0.01 0.14 -0.04 2.02 1.49 1rdfB1 PRO 78 HG2 -1.21 0.14 0.16 -0.04 2.03 1.09 1rdfB1 PRO 78 HG3 -3.13 0.05 0.11 -0.04 2.03 -0.99 1rdfB1 PRO 78 HD2 -0.46 0.13 0.18 -0.04 3.68 3.48 1rdfB1 PRO 78 HD3 -0.88 0.06 0.11 -0.04 3.65 2.90 1rdfB1 THR 79 H 0.09 0.21 0.34 -0.55 8.28 8.37 1rdfB1 THR 79 HA -0.00 0.19 0.27 -0.75 4.39 4.10 1rdfB1 THR 79 HB 0.03 0.04 0.23 -0.04 4.32 4.57 1rdfB1 THR 79 HG23 0.07 0.07 0.10 -0.04 1.22 1.42 1rdfB1 GLU 80 H -0.05 0.31 -0.37 -0.55 8.60 7.95 1rdfB1 GLU 80 HA -0.03 0.02 0.32 -0.75 4.29 3.84 1rdfB1 GLU 80 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 1rdfB1 GLU 80 HB3 -0.02 0.02 -0.40 -0.04 1.99 1.55 1rdfB1 GLU 80 HG2 -0.00 0.15 -0.15 -0.04 2.34 2.30 1rdfB1 GLU 80 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.23 1rdfB1 ALA 81 H 0.02 -0.20 -1.10 -0.55 8.40 6.57 1rdfB1 ALA 81 HA 0.02 0.25 0.78 -0.75 4.34 4.65 1rdfB1 ALA 81 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1rdfB1 ASP 82 H 0.05 -0.12 -0.05 -0.55 8.40 7.74 1rdfB1 ASP 82 HA 0.11 0.16 0.53 -0.75 4.63 4.68 1rdfB1 ASP 82 HB2 0.13 -0.10 0.06 -0.04 2.71 2.76 1rdfB1 ASP 82 HB3 0.32 0.06 0.08 -0.04 2.70 3.11 1rdfB1 ILE 83 H 0.04 -0.02 -0.50 -0.55 8.25 7.22 1rdfB1 ILE 83 HA 0.07 0.13 0.51 -0.75 4.18 4.14 1rdfB1 ILE 83 HB -0.00 0.07 -0.18 -0.04 1.89 1.74 1rdfB1 ILE 83 HG12 0.02 0.19 0.02 -0.04 1.49 1.67 1rdfB1 ILE 83 HG13 -0.01 -0.22 -0.14 -0.04 1.21 0.79 1rdfB1 ILE 83 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 1rdfB1 ILE 83 HD13 -0.04 0.02 0.04 -0.04 0.88 0.86 1rdfB1 GLN 84 H 0.08 0.14 -0.04 -0.55 8.47 8.10 1rdfB1 GLN 84 HA 0.18 -0.07 0.25 -0.75 4.36 3.97 1rdfB1 GLN 84 HB2 0.00 -0.04 -0.12 -0.04 2.15 1.94 1rdfB1 GLN 84 HB3 0.04 0.32 0.00 -0.04 2.02 2.34 1rdfB1 GLN 84 HG2 0.04 0.06 0.07 -0.04 2.40 2.52 1rdfB1 GLN 84 HG3 0.07 0.02 0.20 -0.04 2.39 2.64 1rdfB1 GLN 84 HE21 0.22 -0.03 -0.00 -0.04 6.97 7.11 1rdfB1 GLN 84 HE22 0.17 0.00 -0.01 -0.04 7.69 7.80 1rdfB1 GLU 85 H 0.15 -0.10 -0.62 -0.55 8.60 7.48 1rdfB1 GLU 85 HA 0.07 0.11 0.46 -0.75 4.29 4.17 1rdfB1 GLU 85 HB2 0.06 0.37 -0.26 -0.04 2.09 2.22 1rdfB1 GLU 85 HB3 0.07 0.01 -0.15 -0.04 1.99 1.88 1rdfB1 GLU 85 HG2 0.04 -0.06 0.07 -0.04 2.34 2.34 1rdfB1 GLU 85 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 1rdfB1 MET 86 H 0.09 0.68 -0.08 -0.55 8.47 8.62 1rdfB1 MET 86 HA 0.06 0.11 0.55 -0.75 4.52 4.49 1rdfB1 MET 86 HB2 0.05 0.12 0.18 -0.04 2.15 2.46 1rdfB1 MET 86 HB3 0.06 0.08 0.28 -0.04 2.03 2.41 1rdfB1 MET 86 HG2 -0.02 -0.10 0.08 -0.04 2.63 2.55 1rdfB1 MET 86 HG3 -0.03 0.04 -0.01 -0.04 2.56 2.53 1rdfB1 MET 86 HE3 -0.34 -0.01 -0.02 -0.04 2.10 1.69 1rdfB1 TYR 87 H 0.12 0.31 -0.85 -0.55 8.29 7.33 1rdfB1 TYR 87 HA 0.07 0.22 0.53 -0.75 4.56 4.62 1rdfB1 TYR 87 HB2 0.04 0.15 -0.04 -0.04 3.06 3.17 1rdfB1 TYR 87 HB3 0.04 -0.16 -0.07 -0.04 2.98 2.74 1rdfB1 TYR 87 HD2 -0.02 0.06 -0.10 -0.04 7.15 7.04 1rdfB1 TYR 87 HE2 0.00 0.15 -0.06 -0.04 6.85 6.90 1rdfB1 GLU 88 H 0.09 0.17 -0.04 -0.55 8.60 8.28 1rdfB1 GLU 88 HA -0.22 0.09 0.48 -0.75 4.29 3.89 1rdfB1 GLU 88 HB2 0.00 0.14 0.16 -0.04 2.09 2.35 1rdfB1 GLU 88 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 1rdfB1 GLU 88 HG2 0.05 0.01 -0.00 -0.04 2.34 2.35 1rdfB1 GLU 88 HG3 0.12 -0.15 -0.18 -0.04 2.34 2.08 1rdfB1 GLU 89 H -0.01 0.32 -0.02 -0.55 8.60 8.34 1rdfB1 GLU 89 HA -0.08 0.10 0.35 -0.75 4.29 3.91 1rdfB1 GLU 89 HB2 0.02 -0.04 -0.03 -0.04 2.09 2.00 1rdfB1 GLU 89 HB3 -0.02 0.06 0.05 -0.04 1.99 2.03 1rdfB1 GLU 89 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1rdfB1 GLU 89 HG3 0.00 0.11 0.13 -0.04 2.34 2.55 1rdfB1 PHE 90 H -0.05 0.11 -0.99 -0.55 8.34 6.86 1rdfB1 PHE 90 HA -0.24 0.09 0.47 -0.75 4.62 4.19 1rdfB1 PHE 90 HB2 -0.19 -0.04 0.01 -0.04 3.15 2.88 1rdfB1 PHE 90 HB3 -0.49 0.31 0.21 -0.04 3.06 3.06 1rdfB1 PHE 90 HD2 -0.48 -0.01 -0.10 -0.04 7.28 6.65 1rdfB1 PHE 90 HE2 -0.71 0.03 0.06 -0.04 7.38 6.72 1rdfB1 PHE 90 HZ -0.32 -0.04 0.05 -0.04 7.32 6.97 1rdfB1 GLU 91 H -0.38 0.43 0.08 -0.55 8.60 8.18 1rdfB1 GLU 91 HA -0.76 0.00 0.42 -0.75 4.29 3.20 1rdfB1 GLU 91 HB2 -0.48 0.10 0.15 -0.04 2.09 1.82 1rdfB1 GLU 91 HB3 -0.88 -0.03 0.07 -0.04 1.99 1.11 1rdfB1 GLU 91 HG2 -0.24 -0.01 0.06 -0.04 2.34 2.12 1rdfB1 GLU 91 HG3 -0.77 0.10 0.10 -0.04 2.34 1.73 1rdfB1 GLU 92 H -0.35 0.54 -0.21 -0.55 8.60 8.03 1rdfB1 GLU 92 HA -0.26 0.05 0.43 -0.75 4.29 3.76 1rdfB1 GLU 92 HB2 -0.14 0.03 0.04 -0.04 2.09 1.97 1rdfB1 GLU 92 HB3 -0.15 -0.02 0.07 -0.04 1.99 1.86 1rdfB1 GLU 92 HG2 -0.07 0.02 -0.16 -0.04 2.34 2.09 1rdfB1 GLU 92 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1rdfB1 ILE 93 H -0.26 0.36 -0.25 -0.55 8.25 7.56 1rdfB1 ILE 93 HA -0.12 0.07 0.40 -0.75 4.18 3.77 1rdfB1 ILE 93 HB -0.23 0.09 0.19 -0.04 1.89 1.91 1rdfB1 ILE 93 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.38 1rdfB1 ILE 93 HG13 -0.10 0.01 0.10 -0.04 1.21 1.19 1rdfB1 ILE 93 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.67 1rdfB1 ILE 93 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.79 1rdfB1 LEU 94 H -0.53 0.59 -0.18 -0.55 8.37 7.71 1rdfB1 LEU 94 HA -0.32 0.04 0.40 -0.75 4.35 3.71 1rdfB1 LEU 94 HB2 -1.01 0.10 0.08 -0.04 1.64 0.76 1rdfB1 LEU 94 HB3 -0.59 -0.04 0.15 -0.04 1.64 1.13 1rdfB1 LEU 94 HG -0.21 -0.02 -0.18 -0.04 1.64 1.19 1rdfB1 LEU 94 HD13 -0.34 -0.01 -0.11 -0.04 0.93 0.43 1rdfB1 LEU 94 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 1rdfB1 PHE 95 H -0.35 0.51 -0.04 -0.55 8.34 7.90 1rdfB1 PHE 95 HA -0.15 -0.03 0.37 -0.75 4.62 4.06 1rdfB1 PHE 95 HB2 -0.10 0.15 0.12 -0.04 3.15 3.28 1rdfB1 PHE 95 HB3 -0.09 -0.03 0.03 -0.04 3.06 2.93 1rdfB1 PHE 95 HD2 -0.13 -0.03 0.03 -0.04 7.28 7.11 1rdfB1 PHE 95 HE2 -0.09 -0.10 -0.03 -0.04 7.38 7.13 1rdfB1 PHE 95 HZ -0.05 -0.12 -0.04 -0.04 7.32 7.07 1rdfB1 ALA 96 H 0.01 0.28 -0.59 -0.55 8.40 7.56 1rdfB1 ALA 96 HA 0.03 0.08 0.59 -0.75 4.34 4.29 1rdfB1 ALA 96 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1rdfB1 ILE 97 H 0.02 0.45 -0.21 -0.55 8.25 7.96 1rdfB1 ILE 97 HA 0.09 0.17 0.90 -0.75 4.18 4.58 1rdfB1 ILE 97 HB 0.26 -0.11 0.07 -0.04 1.89 2.07 1rdfB1 ILE 97 HG12 -0.10 0.15 0.15 -0.04 1.49 1.64 1rdfB1 ILE 97 HG13 -0.03 0.01 -0.12 -0.04 1.21 1.03 1rdfB1 ILE 97 HG23 0.02 0.05 -0.13 -0.04 0.93 0.82 1rdfB1 ILE 97 HD13 -0.20 -0.04 -0.05 -0.04 0.88 0.55 1rdfB1 LEU 98 H 0.03 0.30 0.13 -0.55 8.37 8.28 1rdfB1 LEU 98 HA 0.14 -0.07 0.36 -0.75 4.35 4.03 1rdfB1 LEU 98 HB2 -0.01 0.08 0.14 -0.04 1.64 1.80 1rdfB1 LEU 98 HB3 -0.03 0.30 -0.03 -0.04 1.64 1.84 1rdfB1 LEU 98 HG -0.15 -0.04 -0.03 -0.04 1.64 1.38 1rdfB1 LEU 98 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.68 1rdfB1 LEU 98 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.53 1rdfB1 PRO 99 HA 0.03 0.06 0.38 -0.51 4.44 4.39 1rdfB1 PRO 99 HB2 0.02 0.03 -0.08 -0.04 2.28 2.20 1rdfB1 PRO 99 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1rdfB1 PRO 99 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1rdfB1 PRO 99 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1rdfB1 PRO 99 HD2 0.04 0.00 -0.30 -0.04 3.68 3.39 1rdfB1 PRO 99 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 1rdfB1 ARG 100 H 0.09 0.51 -0.50 -0.55 8.46 8.00 1rdfB1 ARG 100 HA -0.06 0.17 0.86 -0.75 4.34 4.56 1rdfB1 ARG 100 HB2 -0.04 -0.00 0.04 -0.04 1.90 1.85 1rdfB1 ARG 100 HB3 -0.20 0.05 0.11 -0.04 1.80 1.71 1rdfB1 ARG 100 HG2 -0.18 -0.05 0.21 -0.04 1.67 1.61 1rdfB1 ARG 100 HG3 -0.08 0.01 0.06 -0.04 1.67 1.62 1rdfB1 ARG 100 HD2 -0.09 0.02 0.05 -0.04 3.22 3.15 1rdfB1 ARG 100 HD3 -0.24 -0.00 0.07 -0.04 3.22 3.01 1rdfB1 TYR 101 H 0.15 0.81 -0.43 -0.55 8.29 8.28 1rdfB1 TYR 101 HA 0.09 0.04 0.78 -0.75 4.56 4.71 1rdfB1 TYR 101 HB2 0.08 0.09 0.15 -0.04 3.06 3.34 1rdfB1 TYR 101 HB3 0.14 -0.18 0.19 -0.04 2.98 3.08 1rdfB1 TYR 101 HD2 0.09 0.12 -0.12 -0.04 7.15 7.20 1rdfB1 TYR 101 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 1rdfB1 ALA 102 H 0.09 0.14 -0.05 -0.55 8.40 8.04 1rdfB1 ALA 102 HA 0.23 0.07 0.68 -0.75 4.34 4.58 1rdfB1 ALA 102 HB3 0.14 0.06 -0.10 -0.04 1.41 1.47 1rdfB1 SER 103 H 0.08 -0.04 0.05 -0.55 8.46 8.00 1rdfB1 SER 103 HA 0.07 0.25 0.64 -0.75 4.49 4.70 1rdfB1 SER 103 HB2 0.03 0.10 0.07 -0.04 3.95 4.10 1rdfB1 SER 103 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 1rdfB1 PRO 104 HA -0.03 0.15 0.43 -0.51 4.44 4.48 1rdfB1 PRO 104 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.19 1rdfB1 PRO 104 HB3 -0.10 -0.05 0.07 -0.04 2.02 1.91 1rdfB1 PRO 104 HG2 0.08 0.13 -0.16 -0.04 2.03 2.05 1rdfB1 PRO 104 HG3 0.12 0.02 0.01 -0.04 2.03 2.14 1rdfB1 PRO 104 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 1rdfB1 PRO 104 HD3 0.10 0.31 0.40 -0.04 3.65 4.42 1rdfB1 ILE 105 H -0.07 0.70 0.33 -0.55 8.25 8.66 1rdfB1 ILE 105 HA 0.07 0.07 0.69 -0.75 4.18 4.25 1rdfB1 ILE 105 HB 0.01 0.11 -0.05 -0.04 1.89 1.93 1rdfB1 ILE 105 HG12 0.17 -0.12 -0.37 -0.04 1.49 1.13 1rdfB1 ILE 105 HG13 0.06 0.09 -0.64 -0.04 1.21 0.67 1rdfB1 ILE 105 HG23 0.18 0.01 -0.07 -0.04 0.93 1.01 1rdfB1 ILE 105 HD13 0.08 0.08 -0.73 -0.04 0.88 0.27 1rdfB1 ASN 106 H 0.05 0.10 0.13 -0.55 8.53 8.26 1rdfB1 ASN 106 HA 0.00 0.01 0.38 -0.75 4.76 4.40 1rdfB1 ASN 106 HB2 0.05 -0.02 0.08 -0.04 2.88 2.95 1rdfB1 ASN 106 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1rdfB1 ASN 106 HD21 -0.04 0.03 0.04 -0.04 7.03 7.02 1rdfB1 ASN 106 HD22 -0.01 0.01 0.05 -0.04 7.74 7.74 1rdfB1 ALA 107 H -0.01 0.15 0.16 -0.55 8.40 8.16 1rdfB1 ALA 107 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1rdfB1 ALA 107 HB3 0.01 0.08 0.01 -0.04 1.41 1.47 1rdfB1 VAL 108 H -0.04 0.58 -0.28 -0.55 8.24 7.95 1rdfB1 VAL 108 HA -0.10 0.10 0.41 -0.75 4.13 3.78 1rdfB1 VAL 108 HB -0.15 0.02 0.21 -0.04 2.12 2.16 1rdfB1 VAL 108 HG13 -0.48 0.01 -0.08 -0.04 0.97 0.38 1rdfB1 VAL 108 HG23 -0.13 0.05 0.07 -0.04 0.95 0.90 1rdfB1 LYS 109 H -0.06 0.22 0.06 -0.55 8.42 8.09 1rdfB1 LYS 109 HA -0.02 0.12 0.48 -0.75 4.32 4.15 1rdfB1 LYS 109 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 1rdfB1 LYS 109 HB3 0.01 0.10 0.13 -0.04 1.79 1.99 1rdfB1 LYS 109 HG2 0.05 0.48 -0.03 -0.04 1.46 1.91 1rdfB1 LYS 109 HG3 -0.02 -0.17 0.06 -0.04 1.46 1.29 1rdfB1 LYS 109 HD2 0.02 0.01 0.14 -0.04 1.69 1.81 1rdfB1 LYS 109 HD3 0.03 0.28 0.16 -0.04 1.68 2.11 1rdfB1 LYS 109 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.84 1rdfB1 LYS 109 HE3 -0.00 -0.08 0.00 -0.04 2.99 2.87 1rdfB1 GLU 110 H -0.03 -0.04 -0.48 -0.55 8.60 7.51 1rdfB1 GLU 110 HA -0.01 0.10 0.32 -0.75 4.29 3.94 1rdfB1 GLU 110 HB2 -0.01 -0.01 -0.07 -0.04 2.09 1.96 1rdfB1 GLU 110 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1rdfB1 GLU 110 HG2 -0.01 0.02 0.04 -0.04 2.34 2.34 1rdfB1 GLU 110 HG3 -0.01 0.10 0.00 -0.04 2.34 2.40 1rdfB1 VAL 111 H -0.03 0.35 -0.61 -0.55 8.24 7.40 1rdfB1 VAL 111 HA -0.00 0.11 0.84 -0.75 4.13 4.33 1rdfB1 VAL 111 HB 0.00 0.12 0.11 -0.04 2.12 2.31 1rdfB1 VAL 111 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.95 1rdfB1 VAL 111 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.76 1rdfB1 ILE 112 H -0.06 0.44 0.20 -0.55 8.25 8.29 1rdfB1 ILE 112 HA -0.06 0.08 0.47 -0.75 4.18 3.91 1rdfB1 ILE 112 HB -0.04 -0.02 0.29 -0.04 1.89 2.08 1rdfB1 ILE 112 HG12 -0.22 0.29 0.02 -0.04 1.49 1.54 1rdfB1 ILE 112 HG13 -0.08 -0.07 -0.10 -0.04 1.21 0.91 1rdfB1 ILE 112 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 1rdfB1 ILE 112 HD13 -0.49 -0.00 0.01 -0.04 0.88 0.35 1rdfB1 ALA 113 H -0.01 0.44 0.00 -0.55 8.40 8.29 1rdfB1 ALA 113 HA -0.00 0.07 0.41 -0.75 4.34 4.07 1rdfB1 ALA 113 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1rdfB1 SER 114 H -0.00 0.10 -0.42 -0.55 8.46 7.59 1rdfB1 SER 114 HA -0.00 0.03 0.34 -0.75 4.49 4.11 1rdfB1 SER 114 HB2 0.00 0.12 0.04 -0.04 3.95 4.08 1rdfB1 SER 114 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 1rdfB1 LEU 115 H 0.01 0.44 -0.30 -0.55 8.37 7.97 1rdfB1 LEU 115 HA 0.02 0.04 0.48 -0.75 4.35 4.13 1rdfB1 LEU 115 HB2 0.04 0.12 0.26 -0.04 1.64 2.02 1rdfB1 LEU 115 HB3 0.06 0.11 -0.01 -0.04 1.64 1.76 1rdfB1 LEU 115 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 1rdfB1 LEU 115 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1rdfB1 LEU 115 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.98 1rdfB1 ARG 116 H 0.01 0.58 0.07 -0.55 8.46 8.57 1rdfB1 ARG 116 HA 0.02 0.13 0.42 -0.75 4.34 4.16 1rdfB1 ARG 116 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1rdfB1 ARG 116 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 1rdfB1 ARG 116 HG2 0.02 0.03 0.06 -0.04 1.67 1.73 1rdfB1 ARG 116 HG3 0.00 0.53 0.05 -0.04 1.67 2.21 1rdfB1 ARG 116 HD2 -0.01 -0.11 -0.14 -0.04 3.22 2.92 1rdfB1 ARG 116 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1rdfB1 GLU 117 H 0.01 0.48 -0.41 -0.55 8.60 8.13 1rdfB1 GLU 117 HA 0.00 0.01 0.44 -0.75 4.29 3.99 1rdfB1 GLU 117 HB2 -0.00 -0.10 0.09 -0.04 2.09 2.04 1rdfB1 GLU 117 HB3 0.00 0.09 0.11 -0.04 1.99 2.14 1rdfB1 GLU 117 HG2 -0.00 0.63 0.12 -0.04 2.34 3.05 1rdfB1 GLU 117 HG3 -0.00 -0.02 -0.44 -0.04 2.34 1.84 1rdfB1 ARG 118 H 0.01 0.46 -0.34 -0.55 8.46 8.03 1rdfB1 ARG 118 HA -0.00 0.06 0.63 -0.75 4.34 4.28 1rdfB1 ARG 118 HB2 0.00 0.17 0.18 -0.04 1.90 2.21 1rdfB1 ARG 118 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 1rdfB1 ARG 118 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 1rdfB1 ARG 118 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1rdfB1 ARG 118 HD2 -0.02 0.07 0.01 -0.04 3.22 3.24 1rdfB1 ARG 118 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1rdfB1 GLY 119 H 0.01 0.31 -0.41 -0.55 8.43 7.80 1rdfB1 GLY 119 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1rdfB1 GLY 119 HA3 0.00 0.07 0.58 -0.51 4.01 4.16 1rdfB1 ILE 120 H 0.02 0.21 -0.01 -0.55 8.25 7.91 1rdfB1 ILE 120 HA 0.03 0.40 0.89 -0.75 4.18 4.75 1rdfB1 ILE 120 HB 0.04 -0.11 0.01 -0.04 1.89 1.79 1rdfB1 ILE 120 HG12 0.01 -0.08 -0.22 -0.04 1.49 1.16 1rdfB1 ILE 120 HG13 0.01 -0.11 -0.05 -0.04 1.21 1.02 1rdfB1 ILE 120 HG23 0.06 0.03 -0.24 -0.04 0.93 0.74 1rdfB1 ILE 120 HD13 -0.00 0.08 -0.16 -0.04 0.88 0.76 1rdfB1 LYS 121 H 0.05 0.39 0.23 -0.55 8.42 8.54 1rdfB1 LYS 121 HA 0.06 0.06 0.38 -0.75 4.32 4.06 1rdfB1 LYS 121 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 1rdfB1 LYS 121 HB3 0.08 -0.14 0.04 -0.04 1.79 1.73 1rdfB1 LYS 121 HG2 0.05 0.03 0.05 -0.04 1.46 1.55 1rdfB1 LYS 121 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 1rdfB1 LYS 121 HD2 0.04 0.05 0.04 -0.04 1.69 1.78 1rdfB1 LYS 121 HD3 0.05 0.03 0.02 -0.04 1.68 1.73 1rdfB1 LYS 121 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1rdfB1 LYS 121 HE3 0.03 0.04 0.03 -0.04 2.99 3.05 1rdfB1 ILE 122 H 0.09 0.15 0.14 -0.55 8.25 8.09 1rdfB1 ILE 122 HA 0.19 0.31 0.95 -0.75 4.18 4.88 1rdfB1 ILE 122 HB 0.04 -0.18 0.26 -0.04 1.89 1.97 1rdfB1 ILE 122 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.38 1rdfB1 ILE 122 HG13 0.16 0.16 0.08 -0.04 1.21 1.57 1rdfB1 ILE 122 HG23 0.08 0.01 0.01 -0.04 0.93 0.98 1rdfB1 ILE 122 HD13 0.05 -0.07 -0.33 -0.04 0.88 0.49 1rdfB1 GLY 123 H 0.19 0.24 -0.03 -0.55 8.43 8.28 1rdfB1 GLY 123 HA2 0.24 0.16 0.85 -0.51 4.01 4.75 1rdfB1 GLY 123 HA3 0.20 0.02 0.25 -0.51 4.01 3.97 1rdfB1 SER 124 H 0.30 0.22 0.09 -0.55 8.46 8.53 1rdfB1 SER 124 HA 0.24 0.41 0.63 -0.75 4.49 5.01 1rdfB1 SER 124 HB2 0.32 -0.03 0.02 -0.04 3.95 4.21 1rdfB1 SER 124 HB3 0.17 0.05 -0.19 -0.04 3.93 3.92 1rdfB1 THR 125 H 0.31 0.50 0.31 -0.55 8.28 8.86 1rdfB1 THR 125 HA 0.25 0.30 0.83 -0.75 4.39 5.03 1rdfB1 THR 125 HB 0.17 -0.01 0.02 -0.04 4.32 4.46 1rdfB1 THR 125 HG23 0.19 -0.00 -0.36 -0.04 1.22 1.01 1rdfB1 THR 126 H 0.18 0.42 0.33 -0.55 8.28 8.67 1rdfB1 THR 126 HA 0.20 0.15 0.96 -0.75 4.39 4.95 1rdfB1 THR 126 HB 0.11 -0.09 -0.01 -0.04 4.32 4.28 1rdfB1 THR 126 HG23 0.15 -0.07 0.09 -0.04 1.22 1.34 1rdfB1 GLY 127 H -0.07 0.12 0.10 -0.55 8.43 8.03 1rdfB1 GLY 127 HA2 0.05 0.19 0.87 -0.51 4.01 4.62 1rdfB1 GLY 127 HA3 -0.02 0.11 0.43 -0.51 4.01 4.02 1rdfB1 TYR 128 H 0.14 0.23 -0.27 -0.55 8.29 7.84 1rdfB1 TYR 128 HA 0.10 0.20 0.80 -0.75 4.56 4.90 1rdfB1 TYR 128 HB2 -0.04 -0.05 -0.04 -0.04 3.06 2.89 1rdfB1 TYR 128 HB3 -0.02 -0.00 -0.08 -0.04 2.98 2.84 1rdfB1 TYR 128 HD2 0.03 0.01 0.04 -0.04 7.15 7.19 1rdfB1 TYR 128 HE2 0.11 -0.00 -0.01 -0.04 6.85 6.90 1rdfB1 THR 129 H 0.22 0.11 0.13 -0.55 8.28 8.20 1rdfB1 THR 129 HA 0.11 0.18 0.49 -0.75 4.39 4.43 1rdfB1 THR 129 HB 0.09 -0.39 0.08 -0.04 4.32 4.06 1rdfB1 THR 129 HG23 0.12 0.03 0.12 -0.04 1.22 1.45 1rdfB1 ARG 130 H 0.04 0.22 0.19 -0.55 8.46 8.36 1rdfB1 ARG 130 HA -0.03 0.16 0.45 -0.75 4.34 4.16 1rdfB1 ARG 130 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 1rdfB1 ARG 130 HB3 -0.01 0.00 0.11 -0.04 1.80 1.86 1rdfB1 ARG 130 HG2 -0.05 0.01 -0.09 -0.04 1.67 1.50 1rdfB1 ARG 130 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1rdfB1 ARG 130 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1rdfB1 ARG 130 HD3 -0.02 0.07 -0.03 -0.04 3.22 3.20 1rdfB1 GLU 131 H -0.02 0.05 -0.00 -0.55 8.60 8.08 1rdfB1 GLU 131 HA -0.16 0.18 0.45 -0.75 4.29 4.01 1rdfB1 GLU 131 HB2 -0.30 0.10 0.02 -0.04 2.09 1.86 1rdfB1 GLU 131 HB3 -0.08 0.07 0.08 -0.04 1.99 2.02 1rdfB1 GLU 131 HG2 0.06 -0.17 0.10 -0.04 2.34 2.29 1rdfB1 GLU 131 HG3 0.05 0.03 -0.11 -0.04 2.34 2.26 1rdfB1 MET 132 H -0.02 -0.11 -0.40 -0.55 8.47 7.38 1rdfB1 MET 132 HA -0.13 0.16 0.38 -0.75 4.52 4.18 1rdfB1 MET 132 HB2 0.14 -0.14 0.15 -0.04 2.15 2.26 1rdfB1 MET 132 HB3 -0.05 0.06 0.03 -0.04 2.03 2.02 1rdfB1 MET 132 HG2 -0.39 0.07 -0.02 -0.04 2.63 2.25 1rdfB1 MET 132 HG3 0.29 0.06 0.05 -0.04 2.56 2.92 1rdfB1 MET 132 HE3 0.06 0.02 0.05 -0.04 2.10 2.19 1rdfB1 MET 133 H -0.13 0.46 -0.36 -0.55 8.47 7.89 1rdfB1 MET 133 HA -0.32 0.08 0.38 -0.75 4.52 3.91 1rdfB1 MET 133 HB2 -0.17 0.17 0.03 -0.04 2.15 2.14 1rdfB1 MET 133 HB3 -0.33 -0.00 -0.09 -0.04 2.03 1.56 1rdfB1 MET 133 HG2 -0.07 -0.06 -0.13 -0.04 2.63 2.33 1rdfB1 MET 133 HG3 -0.40 0.03 -0.11 -0.04 2.56 2.03 1rdfB1 MET 133 HE3 -1.80 0.01 -0.06 -0.04 2.10 0.20 1rdfB1 ASP 134 H -0.19 0.24 -0.50 -0.55 8.40 7.40 1rdfB1 ASP 134 HA -0.14 0.03 0.39 -0.75 4.63 4.16 1rdfB1 ASP 134 HB2 -0.21 0.22 0.14 -0.04 2.71 2.82 1rdfB1 ASP 134 HB3 -0.14 -0.01 -0.00 -0.04 2.70 2.51 1rdfB1 ILE 135 H -0.23 0.32 -0.40 -0.55 8.25 7.40 1rdfB1 ILE 135 HA -0.11 0.10 0.53 -0.75 4.18 3.95 1rdfB1 ILE 135 HB -0.15 0.03 0.12 -0.04 1.89 1.85 1rdfB1 ILE 135 HG12 -0.21 -0.01 -0.02 -0.04 1.49 1.20 1rdfB1 ILE 135 HG13 -0.31 0.07 0.07 -0.04 1.21 0.99 1rdfB1 ILE 135 HG23 -0.07 0.03 0.12 -0.04 0.93 0.97 1rdfB1 ILE 135 HD13 -0.45 -0.01 0.06 -0.04 0.88 0.44 1rdfB1 VAL 136 H -0.15 0.28 -0.88 -0.55 8.24 6.94 1rdfB1 VAL 136 HA -0.02 0.21 0.66 -0.75 4.13 4.22 1rdfB1 VAL 136 HB -0.32 0.01 0.11 -0.04 2.12 1.88 1rdfB1 VAL 136 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1rdfB1 VAL 136 HG23 -0.21 0.03 -0.23 -0.04 0.95 0.50 1rdfB1 ALA 137 H -0.24 0.75 0.22 -0.55 8.40 8.59 1rdfB1 ALA 137 HA 0.08 0.06 0.39 -0.75 4.34 4.12 1rdfB1 ALA 137 HB3 -0.16 0.02 0.06 -0.04 1.41 1.29 1rdfB1 LYS 138 H -0.05 0.19 -0.25 -0.55 8.42 7.76 1rdfB1 LYS 138 HA -0.00 0.10 0.50 -0.75 4.32 4.17 1rdfB1 LYS 138 HB2 -0.05 0.12 0.15 -0.04 1.87 2.06 1rdfB1 LYS 138 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 1rdfB1 LYS 138 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1rdfB1 LYS 138 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1rdfB1 LYS 138 HD2 -0.04 0.01 0.00 -0.04 1.69 1.63 1rdfB1 LYS 138 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 1rdfB1 LYS 138 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1rdfB1 LYS 138 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1rdfB1 GLU 139 H 0.02 0.17 -0.25 -0.55 8.60 8.00 1rdfB1 GLU 139 HA 0.03 0.14 0.74 -0.75 4.29 4.45 1rdfB1 GLU 139 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 1rdfB1 GLU 139 HB3 0.05 0.07 0.06 -0.04 1.99 2.12 1rdfB1 GLU 139 HG2 0.02 -0.02 0.06 -0.04 2.34 2.37 1rdfB1 GLU 139 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1rdfB1 ALA 140 H 0.11 0.13 -0.67 -0.55 8.40 7.43 1rdfB1 ALA 140 HA 0.19 0.31 0.81 -0.75 4.34 4.89 1rdfB1 ALA 140 HB3 0.42 0.01 0.06 -0.04 1.41 1.86 1rdfB1 ALA 141 H 0.10 0.32 0.10 -0.55 8.40 8.38 1rdfB1 ALA 141 HA 0.04 0.15 0.29 -0.75 4.34 4.07 1rdfB1 ALA 141 HB3 0.03 0.03 0.15 -0.04 1.41 1.57 1rdfB1 LEU 142 H 0.05 0.27 -0.20 -0.55 8.37 7.94 1rdfB1 LEU 142 HA 0.02 0.05 0.35 -0.75 4.35 4.02 1rdfB1 LEU 142 HB2 0.03 0.00 -0.04 -0.04 1.64 1.59 1rdfB1 LEU 142 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.59 1rdfB1 LEU 142 HG 0.02 0.22 0.12 -0.04 1.64 1.95 1rdfB1 LEU 142 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1rdfB1 LEU 142 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1rdfB1 GLN 143 H 0.07 0.23 -0.81 -0.55 8.47 7.41 1rdfB1 GLN 143 HA 0.03 0.17 0.88 -0.75 4.36 4.69 1rdfB1 GLN 143 HB2 0.08 0.13 0.17 -0.04 2.15 2.49 1rdfB1 GLN 143 HB3 0.04 -0.10 0.23 -0.04 2.02 2.15 1rdfB1 GLN 143 HG2 0.03 0.00 -0.16 -0.04 2.40 2.23 1rdfB1 GLN 143 HG3 0.05 0.21 -0.06 -0.04 2.39 2.54 1rdfB1 GLN 143 HE21 0.02 -0.12 0.00 -0.04 6.97 6.83 1rdfB1 GLN 143 HE22 0.04 0.20 -0.01 -0.04 7.69 7.88 1rdfB1 GLY 144 H 0.05 0.52 -0.31 -0.55 8.43 8.14 1rdfB1 GLY 144 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1rdfB1 GLY 144 HA3 0.04 0.08 0.86 -0.51 4.01 4.48 1rdfB1 TYR 145 H 0.14 0.66 0.02 -0.55 8.29 8.57 1rdfB1 TYR 145 HA -0.06 0.15 1.02 -0.75 4.56 4.92 1rdfB1 TYR 145 HB2 -0.06 -0.04 -0.15 -0.04 3.06 2.77 1rdfB1 TYR 145 HB3 0.02 0.02 -0.05 -0.04 2.98 2.92 1rdfB1 TYR 145 HD2 -0.17 0.01 -0.08 -0.04 7.15 6.87 1rdfB1 TYR 145 HE2 -1.27 -0.01 -0.08 -0.04 6.85 5.44 1rdfB1 LYS 146 H -0.32 0.20 -0.07 -0.55 8.42 7.68 1rdfB1 LYS 146 HA -0.29 0.08 0.51 -0.75 4.32 3.86 1rdfB1 LYS 146 HB2 -0.05 0.04 -0.09 -0.04 1.87 1.73 1rdfB1 LYS 146 HB3 -0.07 -0.02 -0.02 -0.04 1.79 1.64 1rdfB1 LYS 146 HG2 -0.04 0.07 -0.18 -0.04 1.46 1.28 1rdfB1 LYS 146 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 1rdfB1 LYS 146 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1rdfB1 LYS 146 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1rdfB1 LYS 146 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1rdfB1 LYS 146 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1rdfB1 PRO 147 HA -0.12 0.08 0.60 -0.51 4.44 4.49 1rdfB1 PRO 147 HB2 0.05 0.13 -0.04 -0.04 2.28 2.38 1rdfB1 PRO 147 HB3 -0.16 -0.02 -0.01 -0.04 2.02 1.79 1rdfB1 PRO 147 HG2 0.09 0.04 -0.10 -0.04 2.03 2.02 1rdfB1 PRO 147 HG3 0.04 -0.01 -0.06 -0.04 2.03 1.95 1rdfB1 PRO 147 HD2 -0.20 0.10 0.09 -0.04 3.68 3.63 1rdfB1 PRO 147 HD3 -1.43 0.06 -0.04 -0.04 3.65 2.20 1rdfB1 ASP 148 H 0.05 0.23 0.34 -0.55 8.40 8.47 1rdfB1 ASP 148 HA 0.07 0.06 0.41 -0.75 4.63 4.42 1rdfB1 ASP 148 HB2 0.13 0.06 0.06 -0.04 2.71 2.92 1rdfB1 ASP 148 HB3 0.11 0.03 0.11 -0.04 2.70 2.90 1rdfB1 PHE 149 H 0.19 0.23 -0.19 -0.55 8.34 8.02 1rdfB1 PHE 149 HA 0.08 0.13 0.45 -0.75 4.62 4.53 1rdfB1 PHE 149 HB2 0.08 0.10 -0.31 -0.04 3.15 2.98 1rdfB1 PHE 149 HB3 0.11 -0.14 -0.05 -0.04 3.06 2.93 1rdfB1 PHE 149 HD2 0.09 0.03 -0.06 -0.04 7.28 7.30 1rdfB1 PHE 149 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.35 1rdfB1 PHE 149 HZ 0.06 -0.03 0.02 -0.04 7.32 7.33 1rdfB1 LEU 150 H -1.11 0.29 0.14 -0.55 8.37 7.15 1rdfB1 LEU 150 HA 0.18 0.13 0.78 -0.75 4.35 4.69 1rdfB1 LEU 150 HB2 0.04 0.07 -0.17 -0.04 1.64 1.54 1rdfB1 LEU 150 HB3 -0.22 0.01 0.02 -0.04 1.64 1.41 1rdfB1 LEU 150 HG -0.05 -0.03 -0.34 -0.04 1.64 1.18 1rdfB1 LEU 150 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1rdfB1 LEU 150 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 1rdfB1 VAL 151 H 0.20 0.29 0.04 -0.55 8.24 8.22 1rdfB1 VAL 151 HA 0.11 0.16 0.92 -0.75 4.13 4.56 1rdfB1 VAL 151 HB 0.23 -0.06 0.13 -0.04 2.12 2.39 1rdfB1 VAL 151 HG13 0.23 0.05 0.02 -0.04 0.97 1.23 1rdfB1 VAL 151 HG23 0.47 0.06 -0.21 -0.04 0.95 1.23 1rdfB1 THR 152 H 0.08 0.19 0.13 -0.55 8.28 8.13 1rdfB1 THR 152 HA 0.10 0.24 1.04 -0.75 4.39 5.02 1rdfB1 THR 152 HB 0.07 0.18 0.08 -0.04 4.32 4.60 1rdfB1 THR 152 HG23 -0.00 -0.00 -0.27 -0.04 1.22 0.90 1rdfB1 PRO 153 HA 0.11 0.15 0.41 -0.51 4.44 4.60 1rdfB1 PRO 153 HB2 0.08 0.07 -0.03 -0.04 2.28 2.36 1rdfB1 PRO 153 HB3 0.09 -0.00 0.14 -0.04 2.02 2.20 1rdfB1 PRO 153 HG2 0.10 -0.11 0.01 -0.04 2.03 1.99 1rdfB1 PRO 153 HG3 0.11 0.01 -0.02 -0.04 2.03 2.09 1rdfB1 PRO 153 HD2 0.10 0.39 0.34 -0.04 3.68 4.47 1rdfB1 PRO 153 HD3 0.10 0.38 0.30 -0.04 3.65 4.39 1rdfB1 ASP 154 H 0.07 -0.01 -0.33 -0.55 8.40 7.58 1rdfB1 ASP 154 HA 0.05 0.12 0.34 -0.75 4.63 4.39 1rdfB1 ASP 154 HB2 0.04 0.03 -0.04 -0.04 2.71 2.70 1rdfB1 ASP 154 HB3 0.04 0.06 0.10 -0.04 2.70 2.87 1rdfB1 ASP 155 H 0.08 0.49 -0.44 -0.55 8.40 7.98 1rdfB1 ASP 155 HA 0.06 0.10 0.64 -0.75 4.63 4.68 1rdfB1 ASP 155 HB2 0.12 0.11 0.09 -0.04 2.71 2.98 1rdfB1 ASP 155 HB3 0.11 0.02 0.10 -0.04 2.70 2.90 1rdfB1 VAL 156 H 0.08 0.54 -0.16 -0.55 8.24 8.15 1rdfB1 VAL 156 HA 0.01 0.18 0.82 -0.75 4.13 4.39 1rdfB1 VAL 156 HB 0.16 -0.06 -0.04 -0.04 2.12 2.14 1rdfB1 VAL 156 HG13 0.14 -0.01 -0.41 -0.04 0.97 0.64 1rdfB1 VAL 156 HG23 0.18 -0.01 -0.14 -0.04 0.95 0.94 1rdfB1 PRO 157 HA -0.03 0.05 0.41 -0.51 4.44 4.35 1rdfB1 PRO 157 HB2 -0.18 -0.18 0.22 -0.04 2.28 2.09 1rdfB1 PRO 157 HB3 -0.12 0.02 0.10 -0.04 2.02 1.98 1rdfB1 PRO 157 HG2 -0.35 0.04 0.09 -0.04 2.03 1.77 1rdfB1 PRO 157 HG3 -0.14 0.05 0.08 -0.04 2.03 1.98 1rdfB1 PRO 157 HD2 -0.29 0.07 0.17 -0.04 3.68 3.59 1rdfB1 PRO 157 HD3 -0.12 0.19 0.19 -0.04 3.65 3.87 1rdfB1 ALA 158 H 0.27 0.05 0.04 -0.55 8.40 8.22 1rdfB1 ALA 158 HA -0.08 0.14 0.68 -0.75 4.34 4.33 1rdfB1 ALA 158 HB3 -0.64 -0.02 0.09 -0.04 1.41 0.80 1rdfB1 GLY 159 H -0.06 0.03 0.10 -0.55 8.43 7.96 1rdfB1 GLY 159 HA2 0.07 0.22 0.68 -0.51 4.01 4.46 1rdfB1 GLY 159 HA3 0.04 -0.04 0.36 -0.51 4.01 3.87 1rdfB1 ARG 160 H 0.05 0.11 0.12 -0.55 8.46 8.19 1rdfB1 ARG 160 HA 0.03 0.03 0.24 -0.75 4.34 3.89 1rdfB1 ARG 160 HB2 0.03 0.01 0.09 -0.04 1.90 1.98 1rdfB1 ARG 160 HB3 0.00 0.02 -0.09 -0.04 1.80 1.70 1rdfB1 ARG 160 HG2 0.05 0.01 -0.03 -0.04 1.67 1.65 1rdfB1 ARG 160 HG3 0.02 -0.09 -0.03 -0.04 1.67 1.53 1rdfB1 ARG 160 HD2 0.02 -0.09 -0.26 -0.04 3.22 2.86 1rdfB1 ARG 160 HD3 0.02 0.15 -0.08 -0.04 3.22 3.27 1rdfB1 PRO 161 HA -0.09 0.02 0.30 -0.51 4.44 4.16 1rdfB1 PRO 161 HB2 -0.02 -0.07 0.07 -0.04 2.28 2.23 1rdfB1 PRO 161 HB3 -0.13 0.04 0.03 -0.04 2.02 1.93 1rdfB1 PRO 161 HG2 0.03 -0.00 -0.00 -0.04 2.03 2.01 1rdfB1 PRO 161 HG3 -0.03 0.01 0.02 -0.04 2.03 1.99 1rdfB1 PRO 161 HD2 0.09 0.01 -0.34 -0.04 3.68 3.39 1rdfB1 PRO 161 HD3 0.02 0.00 -0.02 -0.04 3.65 3.61 1rdfB1 TYR 162 H 0.29 -0.01 -0.11 -0.55 8.29 7.90 1rdfB1 TYR 162 HA -0.65 0.07 0.33 -0.75 4.56 3.55 1rdfB1 TYR 162 HB2 -0.65 0.08 -0.09 -0.04 3.06 2.36 1rdfB1 TYR 162 HB3 -2.31 -0.04 0.04 -0.04 2.98 0.63 1rdfB1 TYR 162 HD2 -0.10 0.03 0.03 -0.04 7.15 7.07 1rdfB1 TYR 162 HE2 0.08 -0.00 0.00 -0.04 6.85 6.88 1rdfB1 PRO 163 HA -0.14 0.15 0.56 -0.51 4.44 4.50 1rdfB1 PRO 163 HB2 0.06 -0.02 0.05 -0.04 2.28 2.32 1rdfB1 PRO 163 HB3 -0.14 0.11 -0.38 -0.04 2.02 1.57 1rdfB1 PRO 163 HG2 -0.93 -0.06 -0.13 -0.04 2.03 0.87 1rdfB1 PRO 163 HG3 -0.36 0.26 -0.01 -0.04 2.03 1.88 1rdfB1 PRO 163 HD2 -1.74 -0.03 0.16 -0.04 3.68 2.04 1rdfB1 PRO 163 HD3 -0.63 0.18 0.12 -0.04 3.65 3.29 1rdfB1 TRP 164 H -0.59 0.12 -0.52 -0.55 7.97 6.44 1rdfB1 TRP 164 HA -0.22 0.09 0.28 -0.75 4.62 4.02 1rdfB1 TRP 164 HB2 -0.01 0.07 -0.07 -0.04 3.23 3.19 1rdfB1 TRP 164 HB3 -0.03 0.03 -0.05 -0.04 3.23 3.13 1rdfB1 TRP 164 HD1 -0.14 -0.07 0.00 -0.04 7.22 6.97 1rdfB1 TRP 164 HE1 -0.19 -0.03 0.03 -0.04 10.20 9.97 1rdfB1 TRP 164 HE3 -0.51 0.03 -0.20 -0.04 7.59 6.87 1rdfB1 TRP 164 HZ2 0.19 -0.01 0.01 -0.04 7.44 7.59 1rdfB1 TRP 164 HZ3 -0.42 0.08 -0.05 -0.04 7.13 6.69 1rdfB1 TRP 164 HH2 -0.03 0.03 -0.00 -0.04 7.19 7.15 1rdfB1 MET 165 H 0.20 0.19 -0.24 -0.55 8.47 8.07 1rdfB1 MET 165 HA 0.21 0.07 0.29 -0.75 4.52 4.33 1rdfB1 MET 165 HB2 0.15 0.01 -0.03 -0.04 2.15 2.23 1rdfB1 MET 165 HB3 0.18 0.01 -0.10 -0.04 2.03 2.08 1rdfB1 MET 165 HG2 0.16 0.04 -0.26 -0.04 2.63 2.53 1rdfB1 MET 165 HG3 0.15 0.06 -0.11 -0.04 2.56 2.62 1rdfB1 MET 165 HE3 0.10 -0.05 -0.06 -0.04 2.10 2.06 1rdfB1 CYS 166 H 0.17 0.15 -0.31 -0.55 8.50 7.95 1rdfB1 CYS 166 HA 0.19 -0.04 0.26 -0.75 4.58 4.24 1rdfB1 CYS 166 HB2 0.23 0.20 0.01 -0.04 2.97 3.37 1rdfB1 CYS 166 HB3 0.18 0.03 -0.08 -0.04 2.97 3.06 1rdfB1 TYR 167 H 0.45 0.45 -0.32 -0.55 8.29 8.32 1rdfB1 TYR 167 HA 0.09 0.04 0.32 -0.75 4.56 4.27 1rdfB1 TYR 167 HB2 0.23 0.12 0.09 -0.04 3.06 3.46 1rdfB1 TYR 167 HB3 0.12 -0.06 0.00 -0.04 2.98 3.00 1rdfB1 TYR 167 HD2 0.13 -0.06 -0.02 -0.04 7.15 7.16 1rdfB1 TYR 167 HE2 0.12 0.02 0.05 -0.04 6.85 7.00 1rdfB1 LYS 168 H 0.25 0.47 -0.35 -0.55 8.42 8.23 1rdfB1 LYS 168 HA 0.10 0.04 0.49 -0.75 4.32 4.20 1rdfB1 LYS 168 HB2 0.21 0.17 0.17 -0.04 1.87 2.38 1rdfB1 LYS 168 HB3 0.18 -0.06 0.00 -0.04 1.79 1.87 1rdfB1 LYS 168 HG2 0.17 0.11 -0.00 -0.04 1.46 1.70 1rdfB1 LYS 168 HG3 0.16 -0.06 -0.04 -0.04 1.46 1.48 1rdfB1 LYS 168 HD2 0.09 -0.01 0.02 -0.04 1.69 1.75 1rdfB1 LYS 168 HD3 0.08 0.00 -0.02 -0.04 1.68 1.70 1rdfB1 LYS 168 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 1rdfB1 LYS 168 HE3 0.10 0.07 0.02 -0.04 2.99 3.14 1rdfB1 ASN 169 H 0.17 0.35 -0.10 -0.55 8.53 8.41 1rdfB1 ASN 169 HA 0.00 -0.02 0.31 -0.75 4.76 4.30 1rdfB1 ASN 169 HB2 0.14 0.24 0.12 -0.04 2.88 3.35 1rdfB1 ASN 169 HB3 0.13 -0.06 -0.08 -0.04 2.79 2.74 1rdfB1 ASN 169 HD21 0.26 0.16 -0.20 -0.04 7.03 7.20 1rdfB1 ASN 169 HD22 0.21 0.10 -0.11 -0.04 7.74 7.90 1rdfB1 ALA 170 H 0.06 0.41 -0.19 -0.55 8.40 8.14 1rdfB1 ALA 170 HA 0.03 -0.07 0.35 -0.75 4.34 3.89 1rdfB1 ALA 170 HB3 -0.00 0.11 0.03 -0.04 1.41 1.50 1rdfB1 MET 171 H 0.00 0.38 -0.29 -0.55 8.47 8.01 1rdfB1 MET 171 HA -0.02 0.03 0.42 -0.75 4.52 4.19 1rdfB1 MET 171 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 1rdfB1 MET 171 HB3 -0.02 0.13 0.17 -0.04 2.03 2.28 1rdfB1 MET 171 HG2 -0.03 0.00 -0.06 -0.04 2.63 2.50 1rdfB1 MET 171 HG3 -0.01 -0.05 0.06 -0.04 2.56 2.52 1rdfB1 MET 171 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 1rdfB1 GLU 172 H -0.15 0.37 -0.33 -0.55 8.60 7.94 1rdfB1 GLU 172 HA -0.18 0.07 0.62 -0.75 4.29 4.04 1rdfB1 GLU 172 HB2 -0.60 0.09 0.17 -0.04 2.09 1.72 1rdfB1 GLU 172 HB3 -0.65 -0.04 -0.06 -0.04 1.99 1.20 1rdfB1 GLU 172 HG2 -0.54 0.05 -0.03 -0.04 2.34 1.78 1rdfB1 GLU 172 HG3 -2.55 -0.09 -0.02 -0.04 2.34 -0.35 1rdfB1 LEU 173 H -0.08 0.73 0.16 -0.55 8.37 8.64 1rdfB1 LEU 173 HA -0.00 0.07 0.49 -0.75 4.35 4.16 1rdfB1 LEU 173 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.58 1rdfB1 LEU 173 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 1rdfB1 LEU 173 HG -0.00 0.20 0.01 -0.04 1.64 1.81 1rdfB1 LEU 173 HD13 0.11 -0.05 -0.25 -0.04 0.93 0.69 1rdfB1 LEU 173 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 1rdfB1 GLY 174 H 0.00 0.31 -0.52 -0.55 8.43 7.66 1rdfB1 GLY 174 HA2 0.07 0.05 0.20 -0.51 4.01 3.81 1rdfB1 GLY 174 HA3 0.06 0.02 0.35 -0.51 4.01 3.93 1rdfB1 VAL 175 H 0.07 0.04 -0.25 -0.55 8.24 7.55 1rdfB1 VAL 175 HA 0.12 0.06 0.55 -0.75 4.13 4.11 1rdfB1 VAL 175 HB 0.08 -0.10 -0.00 -0.04 2.12 2.06 1rdfB1 VAL 175 HG13 0.13 0.04 -0.29 -0.04 0.97 0.82 1rdfB1 VAL 175 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.81 1rdfB1 TYR 176 H 0.23 0.08 0.10 -0.55 8.29 8.15 1rdfB1 TYR 176 HA -0.04 0.11 0.27 -0.75 4.56 4.14 1rdfB1 TYR 176 HB2 -0.02 -0.01 0.21 -0.04 3.06 3.19 1rdfB1 TYR 176 HB3 -0.11 0.02 0.25 -0.04 2.98 3.10 1rdfB1 TYR 176 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 1rdfB1 TYR 176 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 1rdfB1 PRO 177 HA -0.11 0.07 0.44 -0.51 4.44 4.34 1rdfB1 PRO 177 HB2 -0.32 -0.09 0.11 -0.04 2.28 1.94 1rdfB1 PRO 177 HB3 -0.11 0.07 0.16 -0.04 2.02 2.10 1rdfB1 PRO 177 HG2 -0.19 0.07 0.11 -0.04 2.03 1.98 1rdfB1 PRO 177 HG3 -0.06 0.05 0.13 -0.04 2.03 2.11 1rdfB1 PRO 177 HD2 -0.61 0.09 0.16 -0.04 3.68 3.28 1rdfB1 PRO 177 HD3 0.13 0.11 0.22 -0.04 3.65 4.06 1rdfB1 MET 178 H -0.09 0.16 0.19 -0.55 8.47 8.18 1rdfB1 MET 178 HA -0.01 0.07 0.25 -0.75 4.52 4.08 1rdfB1 MET 178 HB2 -0.06 0.30 -0.05 -0.04 2.15 2.31 1rdfB1 MET 178 HB3 -0.03 -0.08 -0.20 -0.04 2.03 1.68 1rdfB1 MET 178 HG2 -0.15 -0.14 0.15 -0.04 2.63 2.45 1rdfB1 MET 178 HG3 -0.16 0.32 0.11 -0.04 2.56 2.78 1rdfB1 MET 178 HE3 -0.03 -0.00 -0.13 -0.04 2.10 1.89 1rdfB1 ASN 179 H -0.04 -0.12 -0.67 -0.55 8.53 7.15 1rdfB1 ASN 179 HA 0.06 0.09 0.44 -0.75 4.76 4.60 1rdfB1 ASN 179 HB2 0.02 -0.06 0.05 -0.04 2.88 2.85 1rdfB1 ASN 179 HB3 0.33 0.01 0.01 -0.04 2.79 3.09 1rdfB1 ASN 179 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 1rdfB1 ASN 179 HD22 -0.01 -0.03 0.06 -0.04 7.74 7.72 1rdfB1 HIS 180 H 0.08 0.57 -0.30 -0.55 8.41 8.21 1rdfB1 HIS 180 HA 0.13 -0.07 0.68 -0.75 4.63 4.62 1rdfB1 HIS 180 HB2 0.09 0.15 0.05 -0.04 3.26 3.51 1rdfB1 HIS 180 HB3 0.06 -0.37 0.20 -0.04 3.20 3.05 1rdfB1 HIS 180 HD2 0.13 -0.04 -0.29 -0.04 6.97 6.72 1rdfB1 HIS 180 HE1 0.03 -0.01 0.03 -0.04 7.75 7.75 1rdfB1 MET 181 H 0.31 0.49 -0.48 -0.55 8.47 8.25 1rdfB1 MET 181 HA 0.13 0.41 0.68 -0.75 4.52 4.99 1rdfB1 MET 181 HB2 0.11 0.18 -0.11 -0.04 2.15 2.29 1rdfB1 MET 181 HB3 0.11 -0.09 -0.12 -0.04 2.03 1.88 1rdfB1 MET 181 HG2 0.11 -0.09 -0.02 -0.04 2.63 2.58 1rdfB1 MET 181 HG3 0.12 0.17 -0.36 -0.04 2.56 2.45 1rdfB1 MET 181 HE3 0.03 0.05 -0.22 -0.04 2.10 1.92 1rdfB1 ILE 182 H 0.08 0.28 0.32 -0.55 8.25 8.38 1rdfB1 ILE 182 HA 0.23 0.32 0.98 -0.75 4.18 4.95 1rdfB1 ILE 182 HB -0.02 -0.07 -0.01 -0.04 1.89 1.75 1rdfB1 ILE 182 HG12 0.20 0.02 -0.10 -0.04 1.49 1.56 1rdfB1 ILE 182 HG13 0.05 0.01 -0.19 -0.04 1.21 1.04 1rdfB1 ILE 182 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.59 1rdfB1 ILE 182 HD13 -0.14 -0.00 -0.14 -0.04 0.88 0.55 1rdfB1 LYS 183 H 0.09 0.65 0.34 -0.55 8.42 8.96 1rdfB1 LYS 183 HA -0.02 0.36 0.91 -0.75 4.32 4.82 1rdfB1 LYS 183 HB2 0.06 0.15 0.03 -0.04 1.87 2.06 1rdfB1 LYS 183 HB3 0.03 -0.10 -0.02 -0.04 1.79 1.66 1rdfB1 LYS 183 HG2 0.06 0.11 0.04 -0.04 1.46 1.63 1rdfB1 LYS 183 HG3 0.06 -0.00 -0.09 -0.04 1.46 1.39 1rdfB1 LYS 183 HD2 0.07 -0.06 -0.09 -0.04 1.69 1.58 1rdfB1 LYS 183 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1rdfB1 LYS 183 HE2 0.02 0.02 -0.24 -0.04 2.99 2.75 1rdfB1 LYS 183 HE3 0.06 0.07 -0.11 -0.04 2.99 2.97 1rdfB1 VAL 184 H -0.11 0.44 0.22 -0.55 8.24 8.24 1rdfB1 VAL 184 HA -0.09 0.47 1.07 -0.75 4.13 4.82 1rdfB1 VAL 184 HB -0.38 -0.08 0.04 -0.04 2.12 1.66 1rdfB1 VAL 184 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.64 1rdfB1 VAL 184 HG23 -0.36 0.01 -0.33 -0.04 0.95 0.23 1rdfB1 GLY 185 H -0.04 0.53 0.37 -0.55 8.43 8.74 1rdfB1 GLY 185 HA2 0.06 0.10 0.67 -0.51 4.01 4.33 1rdfB1 GLY 185 HA3 0.08 -0.02 0.34 -0.51 4.01 3.90 1rdfB1 ASP 186 H 0.11 0.12 0.16 -0.55 8.40 8.24 1rdfB1 ASP 186 HA 0.32 0.39 0.90 -0.75 4.63 5.48 1rdfB1 ASP 186 HB2 0.09 -0.31 0.34 -0.04 2.71 2.79 1rdfB1 ASP 186 HB3 0.08 0.38 -0.11 -0.04 2.70 3.01 1rdfB1 THR 187 H 0.17 0.12 0.06 -0.55 8.28 8.08 1rdfB1 THR 187 HA -0.10 0.27 0.95 -0.75 4.39 4.76 1rdfB1 THR 187 HB -0.05 0.11 0.14 -0.04 4.32 4.47 1rdfB1 THR 187 HG23 0.00 0.01 -0.14 -0.04 1.22 1.06 1rdfB1 VAL 188 H -0.19 0.27 0.13 -0.55 8.24 7.90 1rdfB1 VAL 188 HA -0.09 0.15 0.33 -0.75 4.13 3.77 1rdfB1 VAL 188 HB -0.12 0.15 0.05 -0.04 2.12 2.15 1rdfB1 VAL 188 HG13 -0.24 0.01 0.04 -0.04 0.97 0.75 1rdfB1 VAL 188 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.64 1rdfB1 SER 189 H -0.06 0.07 -0.25 -0.55 8.46 7.67 1rdfB1 SER 189 HA -0.05 0.13 0.34 -0.75 4.49 4.16 1rdfB1 SER 189 HB2 -0.05 0.09 0.08 -0.04 3.95 4.03 1rdfB1 SER 189 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.80 1rdfB1 ASP 190 H 0.03 0.07 -0.33 -0.55 8.40 7.62 1rdfB1 ASP 190 HA 0.04 0.06 0.31 -0.75 4.63 4.28 1rdfB1 ASP 190 HB2 0.12 0.18 0.12 -0.04 2.71 3.10 1rdfB1 ASP 190 HB3 0.07 0.08 -0.10 -0.04 2.70 2.71 1rdfB1 MET 191 H 0.07 0.24 -0.31 -0.55 8.47 7.93 1rdfB1 MET 191 HA 0.02 -0.01 0.30 -0.75 4.52 4.08 1rdfB1 MET 191 HB2 0.01 0.16 0.11 -0.04 2.15 2.40 1rdfB1 MET 191 HB3 0.01 0.09 -0.11 -0.04 2.03 1.99 1rdfB1 MET 191 HG2 0.20 -0.08 0.01 -0.04 2.63 2.72 1rdfB1 MET 191 HG3 0.30 0.08 -0.05 -0.04 2.56 2.85 1rdfB1 MET 191 HE3 0.01 0.02 -0.27 -0.04 2.10 1.82 1rdfB1 LYS 192 H -0.03 0.52 -0.02 -0.55 8.42 8.33 1rdfB1 LYS 192 HA -0.08 0.04 0.36 -0.75 4.32 3.90 1rdfB1 LYS 192 HB2 -0.06 0.00 0.16 -0.04 1.87 1.92 1rdfB1 LYS 192 HB3 -0.10 -0.03 0.03 -0.04 1.79 1.65 1rdfB1 LYS 192 HG2 -0.08 0.04 0.04 -0.04 1.46 1.42 1rdfB1 LYS 192 HG3 -0.06 0.08 0.02 -0.04 1.46 1.45 1rdfB1 LYS 192 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 1rdfB1 LYS 192 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 1rdfB1 LYS 192 HE2 -0.07 -0.04 -0.15 -0.04 2.99 2.70 1rdfB1 LYS 192 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1rdfB1 GLU 193 H -0.03 0.48 -0.36 -0.55 8.60 8.14 1rdfB1 GLU 193 HA -0.08 0.32 0.40 -0.75 4.29 4.18 1rdfB1 GLU 193 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 1rdfB1 GLU 193 HB3 0.01 0.07 0.18 -0.04 1.99 2.20 1rdfB1 GLU 193 HG2 0.03 -0.03 -0.31 -0.04 2.34 1.99 1rdfB1 GLU 193 HG3 -0.01 0.15 -0.03 -0.04 2.34 2.41 1rdfB1 GLY 194 H -0.00 0.53 0.04 -0.55 8.43 8.45 1rdfB1 GLY 194 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 1rdfB1 GLY 194 HA3 0.01 0.07 0.27 -0.51 4.01 3.85 1rdfB1 ARG 195 H -0.06 0.69 -0.32 -0.55 8.46 8.22 1rdfB1 ARG 195 HA -0.10 -0.01 0.41 -0.75 4.34 3.88 1rdfB1 ARG 195 HB2 -0.11 0.07 0.06 -0.04 1.90 1.89 1rdfB1 ARG 195 HB3 -0.09 0.18 0.24 -0.04 1.80 2.10 1rdfB1 ARG 195 HG2 -0.09 -0.03 -0.25 -0.04 1.67 1.26 1rdfB1 ARG 195 HG3 -0.10 -0.04 -0.01 -0.04 1.67 1.48 1rdfB1 ARG 195 HD2 -0.09 -0.04 0.04 -0.04 3.22 3.09 1rdfB1 ARG 195 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.04 1rdfB1 ASN 196 H -0.09 0.69 0.00 -0.55 8.53 8.58 1rdfB1 ASN 196 HA -0.08 0.02 0.53 -0.75 4.76 4.48 1rdfB1 ASN 196 HB2 -0.21 0.13 0.07 -0.04 2.88 2.82 1rdfB1 ASN 196 HB3 -0.21 -0.13 0.13 -0.04 2.79 2.54 1rdfB1 ASN 196 HD21 -0.20 -0.18 -0.05 -0.04 7.03 6.57 1rdfB1 ASN 196 HD22 -0.26 0.24 -0.09 -0.04 7.74 7.58 1rdfB1 ALA 197 H -0.02 0.28 -0.57 -0.55 8.40 7.55 1rdfB1 ALA 197 HA 0.26 -0.03 0.54 -0.75 4.34 4.36 1rdfB1 ALA 197 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 1rdfB1 GLY 198 H -0.01 0.57 -0.01 -0.55 8.43 8.43 1rdfB1 GLY 198 HA2 -0.06 0.02 0.26 -0.51 4.01 3.71 1rdfB1 GLY 198 HA3 -0.03 0.03 0.63 -0.51 4.01 4.13 1rdfB1 MET 199 H -0.02 0.40 0.11 -0.55 8.47 8.41 1rdfB1 MET 199 HA -0.07 0.22 0.80 -0.75 4.52 4.71 1rdfB1 MET 199 HB2 0.11 0.29 -0.03 -0.04 2.15 2.47 1rdfB1 MET 199 HB3 0.04 -0.00 -0.22 -0.04 2.03 1.81 1rdfB1 MET 199 HG2 0.04 -0.03 -0.03 -0.04 2.63 2.56 1rdfB1 MET 199 HG3 0.07 -0.02 -0.19 -0.04 2.56 2.38 1rdfB1 MET 199 HE3 0.08 0.01 -0.20 -0.04 2.10 1.94 1rdfB1 TRP 200 H 0.17 0.37 0.28 -0.55 7.97 8.24 1rdfB1 TRP 200 HA 0.36 -0.01 0.45 -0.75 4.62 4.66 1rdfB1 TRP 200 HB2 0.08 0.02 0.14 -0.04 3.23 3.43 1rdfB1 TRP 200 HB3 0.19 -0.07 0.02 -0.04 3.23 3.33 1rdfB1 TRP 200 HD1 0.06 0.20 0.22 -0.04 7.22 7.65 1rdfB1 TRP 200 HE1 0.04 0.00 0.13 -0.04 10.20 10.33 1rdfB1 TRP 200 HE3 0.04 -0.09 0.03 -0.04 7.59 7.54 1rdfB1 TRP 200 HZ2 -0.04 0.07 0.12 -0.04 7.44 7.55 1rdfB1 TRP 200 HZ3 -0.31 -0.03 -0.02 -0.04 7.13 6.73 1rdfB1 TRP 200 HH2 -0.12 0.12 -0.03 -0.04 7.19 7.11 1rdfB1 THR 201 H 0.59 0.11 0.27 -0.55 8.28 8.70 1rdfB1 THR 201 HA 0.13 0.21 1.20 -0.75 4.39 5.18 1rdfB1 THR 201 HB 0.01 -0.04 0.02 -0.04 4.32 4.28 1rdfB1 THR 201 HG23 -0.01 0.06 -0.13 -0.04 1.22 1.10 1rdfB1 VAL 202 H 0.03 0.84 0.36 -0.55 8.24 8.93 1rdfB1 VAL 202 HA 0.07 0.16 0.72 -0.75 4.13 4.33 1rdfB1 VAL 202 HB -0.07 -0.03 -0.09 -0.04 2.12 1.90 1rdfB1 VAL 202 HG13 -0.02 -0.04 -0.30 -0.04 0.97 0.57 1rdfB1 VAL 202 HG23 0.07 0.04 -0.32 -0.04 0.95 0.70 1rdfB1 GLY 203 H -0.28 0.31 -0.01 -0.55 8.43 7.90 1rdfB1 GLY 203 HA2 -0.31 0.20 1.08 -0.51 4.01 4.47 1rdfB1 GLY 203 HA3 -1.25 0.02 0.28 -0.51 4.01 2.56 1rdfB1 VAL 204 H -0.16 0.22 0.11 -0.55 8.24 7.86 1rdfB1 VAL 204 HA -0.11 0.09 0.51 -0.75 4.13 3.87 1rdfB1 VAL 204 HB -0.01 0.11 -0.15 -0.04 2.12 2.03 1rdfB1 VAL 204 HG13 0.00 -0.06 -0.28 -0.04 0.97 0.59 1rdfB1 VAL 204 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.75 1rdfB1 ILE 205 H -0.01 0.25 0.31 -0.55 8.25 8.25 1rdfB1 ILE 205 HA 0.14 0.17 0.89 -0.75 4.18 4.63 1rdfB1 ILE 205 HB 0.04 -0.10 0.21 -0.04 1.89 2.00 1rdfB1 ILE 205 HG12 0.13 0.03 -0.18 -0.04 1.49 1.44 1rdfB1 ILE 205 HG13 -0.01 0.15 -0.15 -0.04 1.21 1.15 1rdfB1 ILE 205 HG23 0.08 -0.03 -0.11 -0.04 0.93 0.83 1rdfB1 ILE 205 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1rdfB1 LEU 206 H 0.04 0.35 0.25 -0.55 8.37 8.47 1rdfB1 LEU 206 HA 0.02 -0.01 0.56 -0.75 4.35 4.17 1rdfB1 LEU 206 HB2 0.09 0.21 0.28 -0.04 1.64 2.18 1rdfB1 LEU 206 HB3 0.19 -0.05 0.03 -0.04 1.64 1.77 1rdfB1 LEU 206 HG 0.06 -0.06 0.12 -0.04 1.64 1.72 1rdfB1 LEU 206 HD13 0.08 0.00 -0.01 -0.04 0.93 0.95 1rdfB1 LEU 206 HD23 0.10 -0.00 -0.02 -0.04 0.89 0.93 1rdfB1 GLY 207 H -0.28 0.13 0.18 -0.55 8.43 7.91 1rdfB1 GLY 207 HA2 -1.43 0.03 0.31 -0.51 4.01 2.40 1rdfB1 GLY 207 HA3 -1.06 0.10 0.51 -0.51 4.01 3.05 1rdfB1 SER 208 H -0.11 0.19 -0.02 -0.55 8.46 7.98 1rdfB1 SER 208 HA -0.00 0.22 0.89 -0.75 4.49 4.84 1rdfB1 SER 208 HB2 0.07 -0.06 0.17 -0.04 3.95 4.10 1rdfB1 SER 208 HB3 0.13 -0.02 0.19 -0.04 3.93 4.19 1rdfB1 SER 209 H 0.03 0.15 0.14 -0.55 8.46 8.23 1rdfB1 SER 209 HA -0.05 0.21 0.28 -0.75 4.49 4.18 1rdfB1 SER 209 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 1rdfB1 SER 209 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1rdfB1 GLU 210 H -0.02 0.31 -0.07 -0.55 8.60 8.28 1rdfB1 GLU 210 HA -0.10 0.06 0.37 -0.75 4.29 3.86 1rdfB1 GLU 210 HB2 -0.04 -0.08 0.15 -0.04 2.09 2.07 1rdfB1 GLU 210 HB3 -0.16 0.02 0.01 -0.04 1.99 1.81 1rdfB1 GLU 210 HG2 -0.19 0.42 0.23 -0.04 2.34 2.76 1rdfB1 GLU 210 HG3 -0.75 0.01 -0.04 -0.04 2.34 1.53 1rdfB1 LEU 211 H 0.02 0.08 -0.03 -0.55 8.37 7.89 1rdfB1 LEU 211 HA 0.02 0.03 0.32 -0.75 4.35 3.96 1rdfB1 LEU 211 HB2 0.05 0.04 0.13 -0.04 1.64 1.82 1rdfB1 LEU 211 HB3 0.01 -0.07 0.18 -0.04 1.64 1.72 1rdfB1 LEU 211 HG 0.05 -0.01 -0.33 -0.04 1.64 1.31 1rdfB1 LEU 211 HD13 0.05 0.01 -0.09 -0.04 0.93 0.85 1rdfB1 LEU 211 HD23 0.03 -0.10 -0.03 -0.04 0.89 0.75 1rdfB1 GLY 212 H -0.01 0.42 -0.62 -0.55 8.43 7.67 1rdfB1 GLY 212 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1rdfB1 GLY 212 HA3 -0.03 0.06 0.34 -0.51 4.01 3.87 1rdfB1 LEU 213 H 0.15 0.17 0.02 -0.55 8.37 8.16 1rdfB1 LEU 213 HA 0.29 0.12 0.65 -0.75 4.35 4.65 1rdfB1 LEU 213 HB2 0.14 -0.11 -0.15 -0.04 1.64 1.47 1rdfB1 LEU 213 HB3 0.18 -0.06 -0.03 -0.04 1.64 1.68 1rdfB1 LEU 213 HG 0.10 0.42 -0.40 -0.04 1.64 1.72 1rdfB1 LEU 213 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.82 1rdfB1 LEU 213 HD23 0.10 -0.03 0.03 -0.04 0.89 0.95 1rdfB1 THR 214 H 0.17 0.14 0.14 -0.55 8.28 8.18 1rdfB1 THR 214 HA 0.35 0.25 0.66 -0.75 4.39 4.89 1rdfB1 THR 214 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 1rdfB1 THR 214 HG23 -0.61 0.06 0.00 -0.04 1.22 0.63 1rdfB1 GLU 215 H -0.13 0.21 0.14 -0.55 8.60 8.27 1rdfB1 GLU 215 HA -0.28 0.06 0.27 -0.75 4.29 3.58 1rdfB1 GLU 215 HB2 -0.78 -0.00 0.16 -0.04 2.09 1.43 1rdfB1 GLU 215 HB3 -0.28 0.06 0.02 -0.04 1.99 1.75 1rdfB1 GLU 215 HG2 -0.24 0.05 -0.02 -0.04 2.34 2.09 1rdfB1 GLU 215 HG3 -0.48 -0.02 0.06 -0.04 2.34 1.86 1rdfB1 GLU 216 H -0.07 0.03 -0.31 -0.55 8.60 7.71 1rdfB1 GLU 216 HA -0.04 0.12 0.33 -0.75 4.29 3.94 1rdfB1 GLU 216 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.01 1rdfB1 GLU 216 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 1rdfB1 GLU 216 HG2 -0.04 0.01 0.01 -0.04 2.34 2.27 1rdfB1 GLU 216 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 1rdfB1 GLU 217 H 0.03 0.03 -0.14 -0.55 8.60 7.97 1rdfB1 GLU 217 HA 0.03 0.10 0.30 -0.75 4.29 3.97 1rdfB1 GLU 217 HB2 0.10 -0.01 0.18 -0.04 2.09 2.32 1rdfB1 GLU 217 HB3 0.07 0.08 -0.03 -0.04 1.99 2.06 1rdfB1 GLU 217 HG2 0.06 0.09 0.04 -0.04 2.34 2.48 1rdfB1 GLU 217 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1rdfB1 VAL 218 H 0.10 0.33 -0.16 -0.55 8.24 7.96 1rdfB1 VAL 218 HA 0.07 0.02 0.29 -0.75 4.13 3.75 1rdfB1 VAL 218 HB 0.11 0.09 0.00 -0.04 2.12 2.29 1rdfB1 VAL 218 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.88 1rdfB1 VAL 218 HG23 0.20 0.00 -0.09 -0.04 0.95 1.03 1rdfB1 GLU 219 H 0.02 0.45 -0.37 -0.55 8.60 8.15 1rdfB1 GLU 219 HA 0.01 0.01 0.54 -0.75 4.29 4.10 1rdfB1 GLU 219 HB2 -0.02 0.08 0.13 -0.04 2.09 2.24 1rdfB1 GLU 219 HB3 -0.01 0.06 0.06 -0.04 1.99 2.05 1rdfB1 GLU 219 HG2 -0.00 -0.04 0.10 -0.04 2.34 2.35 1rdfB1 GLU 219 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1rdfB1 ASN 220 H 0.02 0.67 -0.35 -0.55 8.53 8.33 1rdfB1 ASN 220 HA 0.01 0.12 0.87 -0.75 4.76 5.00 1rdfB1 ASN 220 HB2 0.00 0.08 -0.09 -0.04 2.88 2.84 1rdfB1 ASN 220 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 1rdfB1 ASN 220 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1rdfB1 ASN 220 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 1rdfB1 MET 221 H 0.02 0.17 -0.02 -0.55 8.47 8.10 1rdfB1 MET 221 HA 0.02 0.18 0.91 -0.75 4.52 4.88 1rdfB1 MET 221 HB2 0.04 0.03 -0.07 -0.04 2.15 2.11 1rdfB1 MET 221 HB3 0.04 0.01 0.03 -0.04 2.03 2.06 1rdfB1 MET 221 HG2 0.03 0.05 -0.00 -0.04 2.63 2.66 1rdfB1 MET 221 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 1rdfB1 MET 221 HE3 0.05 0.00 -0.08 -0.04 2.10 2.03 1rdfB1 ASP 222 H 0.02 0.03 -0.00 -0.55 8.40 7.90 1rdfB1 ASP 222 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 1rdfB1 ASP 222 HB2 0.01 0.00 -0.12 -0.04 2.71 2.56 1rdfB1 ASP 222 HB3 0.02 0.31 0.00 -0.04 2.70 2.98 1rdfB1 SER 223 H 0.02 0.11 0.14 -0.55 8.46 8.18 1rdfB1 SER 223 HA 0.02 -0.01 0.33 -0.75 4.49 4.08 1rdfB1 SER 223 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 1rdfB1 SER 223 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1rdfB1 VAL 224 H 0.02 0.14 0.16 -0.55 8.24 8.01 1rdfB1 VAL 224 HA 0.02 0.05 0.43 -0.75 4.13 3.87 1rdfB1 VAL 224 HB 0.01 0.20 0.33 -0.04 2.12 2.62 1rdfB1 VAL 224 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1rdfB1 VAL 224 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1rdfB1 GLU 225 H 0.02 0.56 0.30 -0.55 8.60 8.93 1rdfB1 GLU 225 HA 0.02 0.02 0.42 -0.75 4.29 3.99 1rdfB1 GLU 225 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 1rdfB1 GLU 225 HB3 0.02 0.26 0.14 -0.04 1.99 2.37 1rdfB1 GLU 225 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.06 1rdfB1 GLU 225 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1rdfB1 LEU 226 H 0.03 0.36 -0.47 -0.55 8.37 7.75 1rdfB1 LEU 226 HA 0.04 0.11 0.41 -0.75 4.35 4.15 1rdfB1 LEU 226 HB2 0.04 0.13 -0.10 -0.04 1.64 1.67 1rdfB1 LEU 226 HB3 0.03 -0.11 -0.15 -0.04 1.64 1.37 1rdfB1 LEU 226 HG 0.04 -0.05 -0.34 -0.04 1.64 1.25 1rdfB1 LEU 226 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1rdfB1 LEU 226 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1rdfB1 ARG 227 H 0.03 -0.03 -0.28 -0.55 8.46 7.62 1rdfB1 ARG 227 HA 0.03 0.06 0.39 -0.75 4.34 4.06 1rdfB1 ARG 227 HB2 0.02 0.11 0.12 -0.04 1.90 2.11 1rdfB1 ARG 227 HB3 0.02 0.05 0.08 -0.04 1.80 1.91 1rdfB1 ARG 227 HG2 0.02 0.08 0.04 -0.04 1.67 1.78 1rdfB1 ARG 227 HG3 0.02 -0.32 0.19 -0.04 1.67 1.53 1rdfB1 ARG 227 HD2 0.02 -0.06 0.12 -0.04 3.22 3.25 1rdfB1 ARG 227 HD3 0.02 0.11 0.09 -0.04 3.22 3.40 1rdfB1 GLU 228 H 0.02 0.82 -0.15 -0.55 8.60 8.75 1rdfB1 GLU 228 HA 0.02 0.02 0.43 -0.75 4.29 4.01 1rdfB1 GLU 228 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 1rdfB1 GLU 228 HB3 0.01 -0.02 0.01 -0.04 1.99 1.96 1rdfB1 GLU 228 HG2 0.01 -0.06 0.00 -0.04 2.34 2.26 1rdfB1 GLU 228 HG3 0.02 0.40 -0.03 -0.04 2.34 2.69 1rdfB1 LYS 229 H 0.02 0.50 -0.08 -0.55 8.42 8.31 1rdfB1 LYS 229 HA 0.02 0.02 0.38 -0.75 4.32 3.98 1rdfB1 LYS 229 HB2 0.03 0.12 0.21 -0.04 1.87 2.19 1rdfB1 LYS 229 HB3 0.04 -0.01 -0.06 -0.04 1.79 1.71 1rdfB1 LYS 229 HG2 0.03 0.08 0.06 -0.04 1.46 1.59 1rdfB1 LYS 229 HG3 0.02 -0.05 0.10 -0.04 1.46 1.49 1rdfB1 LYS 229 HD2 0.02 0.04 0.11 -0.04 1.69 1.82 1rdfB1 LYS 229 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1rdfB1 LYS 229 HE2 0.03 0.02 0.02 -0.04 2.99 3.03 1rdfB1 LYS 229 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1rdfB1 ILE 230 H 0.04 0.35 -0.53 -0.55 8.25 7.56 1rdfB1 ILE 230 HA 0.05 0.02 0.43 -0.75 4.18 3.92 1rdfB1 ILE 230 HB 0.04 0.16 0.13 -0.04 1.89 2.18 1rdfB1 ILE 230 HG12 0.05 -0.08 -0.04 -0.04 1.49 1.38 1rdfB1 ILE 230 HG13 0.04 0.42 0.07 -0.04 1.21 1.70 1rdfB1 ILE 230 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.79 1rdfB1 ILE 230 HD13 0.05 -0.05 -0.08 -0.04 0.88 0.75 1rdfB1 GLU 231 H 0.03 0.54 -0.01 -0.55 8.60 8.62 1rdfB1 GLU 231 HA 0.04 0.01 0.46 -0.75 4.29 4.04 1rdfB1 GLU 231 HB2 0.02 0.11 0.22 -0.04 2.09 2.41 1rdfB1 GLU 231 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 1rdfB1 GLU 231 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1rdfB1 GLU 231 HG3 0.02 -0.02 0.01 -0.04 2.34 2.32 1rdfB1 VAL 232 H 0.02 0.62 -0.18 -0.55 8.24 8.15 1rdfB1 VAL 232 HA 0.01 0.01 0.36 -0.75 4.13 3.75 1rdfB1 VAL 232 HB 0.01 0.19 0.16 -0.04 2.12 2.44 1rdfB1 VAL 232 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1rdfB1 VAL 232 HG23 0.01 0.08 -0.02 -0.04 0.95 0.98 1rdfB1 VAL 233 H 0.03 0.48 -0.17 -0.55 8.24 8.03 1rdfB1 VAL 233 HA -0.05 -0.02 0.35 -0.75 4.13 3.66 1rdfB1 VAL 233 HB 0.09 0.11 0.12 -0.04 2.12 2.41 1rdfB1 VAL 233 HG13 0.16 -0.03 -0.08 -0.04 0.97 0.98 1rdfB1 VAL 233 HG23 0.00 0.04 -0.04 -0.04 0.95 0.91 1rdfB1 ARG 234 H 0.09 0.63 -0.17 -0.55 8.46 8.46 1rdfB1 ARG 234 HA 0.21 -0.02 0.31 -0.75 4.34 4.09 1rdfB1 ARG 234 HB2 0.08 0.05 0.07 -0.04 1.90 2.05 1rdfB1 ARG 234 HB3 0.06 0.05 0.13 -0.04 1.80 2.01 1rdfB1 ARG 234 HG2 0.07 0.01 -0.06 -0.04 1.67 1.66 1rdfB1 ARG 234 HG3 0.06 -0.07 -0.07 -0.04 1.67 1.55 1rdfB1 ARG 234 HD2 0.04 0.01 -0.08 -0.04 3.22 3.15 1rdfB1 ARG 234 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.11 1rdfB1 ASN 235 H 0.05 0.86 -0.15 -0.55 8.53 8.74 1rdfB1 ASN 235 HA 0.04 -0.02 0.36 -0.75 4.76 4.39 1rdfB1 ASN 235 HB2 0.01 0.22 0.25 -0.04 2.88 3.33 1rdfB1 ASN 235 HB3 0.00 -0.05 0.02 -0.04 2.79 2.72 1rdfB1 ASN 235 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 1rdfB1 ASN 235 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 1rdfB1 ARG 236 H -0.01 0.60 0.04 -0.55 8.46 8.54 1rdfB1 ARG 236 HA -0.05 -0.02 0.30 -0.75 4.34 3.80 1rdfB1 ARG 236 HB2 -0.09 0.07 0.11 -0.04 1.90 1.96 1rdfB1 ARG 236 HB3 -0.18 0.06 0.13 -0.04 1.80 1.77 1rdfB1 ARG 236 HG2 -0.23 -0.03 -0.18 -0.04 1.67 1.19 1rdfB1 ARG 236 HG3 -0.12 -0.01 -0.01 -0.04 1.67 1.50 1rdfB1 ARG 236 HD2 -0.26 -0.04 -0.02 -0.04 3.22 2.85 1rdfB1 ARG 236 HD3 -0.18 -0.04 -0.02 -0.04 3.22 2.94 1rdfB1 PHE 237 H 0.01 0.59 -0.25 -0.55 8.34 8.14 1rdfB1 PHE 237 HA -0.03 -0.12 0.27 -0.75 4.62 3.99 1rdfB1 PHE 237 HB2 -0.00 0.23 0.14 -0.04 3.15 3.48 1rdfB1 PHE 237 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.98 1rdfB1 PHE 237 HD2 -0.01 0.06 -0.17 -0.04 7.28 7.13 1rdfB1 PHE 237 HE2 -0.01 -0.06 -0.26 -0.04 7.38 7.02 1rdfB1 PHE 237 HZ -0.01 -0.13 -0.22 -0.04 7.32 6.92 1rdfB1 VAL 238 H 0.14 0.56 -0.03 -0.55 8.24 8.36 1rdfB1 VAL 238 HA 0.04 0.00 0.43 -0.75 4.13 3.85 1rdfB1 VAL 238 HB 0.03 0.10 0.22 -0.04 2.12 2.43 1rdfB1 VAL 238 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1rdfB1 VAL 238 HG23 0.05 0.08 0.05 -0.04 0.95 1.09 1rdfB1 GLU 239 H 0.01 0.65 -0.11 -0.55 8.60 8.61 1rdfB1 GLU 239 HA -0.01 -0.02 0.35 -0.75 4.29 3.85 1rdfB1 GLU 239 HB2 -0.02 -0.03 -0.04 -0.04 2.09 1.96 1rdfB1 GLU 239 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 1rdfB1 GLU 239 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.35 1rdfB1 GLU 239 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.22 1rdfB1 ASN 240 H -0.00 0.48 -0.88 -0.55 8.53 7.58 1rdfB1 ASN 240 HA -0.04 0.16 0.98 -0.75 4.76 5.11 1rdfB1 ASN 240 HB2 -0.03 0.09 0.10 -0.04 2.88 3.01 1rdfB1 ASN 240 HB3 -0.05 -0.09 0.18 -0.04 2.79 2.80 1rdfB1 ASN 240 HD21 -0.08 -0.11 -0.12 -0.04 7.03 6.67 1rdfB1 ASN 240 HD22 -0.07 0.53 -0.14 -0.04 7.74 8.02 1rdfB1 GLY 241 H -0.04 0.50 -0.08 -0.55 8.43 8.27 1rdfB1 GLY 241 HA2 -0.08 0.02 0.27 -0.51 4.01 3.71 1rdfB1 GLY 241 HA3 -0.11 0.02 0.40 -0.51 4.01 3.81 1rdfB1 ALA 242 H -0.02 0.24 -0.02 -0.55 8.40 8.06 1rdfB1 ALA 242 HA -0.10 0.02 0.53 -0.75 4.34 4.04 1rdfB1 ALA 242 HB3 0.07 0.03 -0.14 -0.04 1.41 1.32 1rdfB1 HIS 243 H -0.26 0.15 0.28 -0.55 8.41 8.04 1rdfB1 HIS 243 HA -0.16 0.03 0.37 -0.75 4.63 4.12 1rdfB1 HIS 243 HB2 0.28 0.01 0.21 -0.04 3.26 3.73 1rdfB1 HIS 243 HB3 0.05 -0.00 0.08 -0.04 3.20 3.28 1rdfB1 HIS 243 HD2 0.03 -0.31 0.25 -0.04 6.97 6.90 1rdfB1 HIS 243 HE1 -0.20 -0.06 -0.00 -0.04 7.75 7.44 1rdfB1 PHE 244 H 0.15 0.37 -0.01 -0.55 8.34 8.29 1rdfB1 PHE 244 HA 0.04 0.20 0.70 -0.75 4.62 4.81 1rdfB1 PHE 244 HB2 0.03 -0.03 -0.08 -0.04 3.15 3.04 1rdfB1 PHE 244 HB3 0.00 -0.17 0.09 -0.04 3.06 2.94 1rdfB1 PHE 244 HD2 0.11 -0.05 -0.10 -0.04 7.28 7.21 1rdfB1 PHE 244 HE2 -0.14 -0.02 -0.03 -0.04 7.38 7.15 1rdfB1 PHE 244 HZ -0.39 0.02 -0.04 -0.04 7.32 6.86 1rdfB1 THR 245 H 0.19 0.28 0.12 -0.55 8.28 8.33 1rdfB1 THR 245 HA -0.15 0.08 0.63 -0.75 4.39 4.20 1rdfB1 THR 245 HB 0.03 -0.04 -0.06 -0.04 4.32 4.21 1rdfB1 THR 245 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1rdfB1 ILE 246 H -0.11 0.51 0.12 -0.55 8.25 8.22 1rdfB1 ILE 246 HA 0.00 0.21 0.91 -0.75 4.18 4.54 1rdfB1 ILE 246 HB -0.01 -0.04 0.03 -0.04 1.89 1.82 1rdfB1 ILE 246 HG12 -0.08 0.02 -0.29 -0.04 1.49 1.10 1rdfB1 ILE 246 HG13 -0.04 -0.12 -0.38 -0.04 1.21 0.64 1rdfB1 ILE 246 HG23 -0.02 0.01 -0.37 -0.04 0.93 0.51 1rdfB1 ILE 246 HD13 -0.04 0.04 -0.29 -0.04 0.88 0.55 1rdfB1 GLU 247 H 0.01 0.20 0.18 -0.55 8.60 8.45 1rdfB1 GLU 247 HA 0.02 0.05 0.66 -0.75 4.29 4.27 1rdfB1 GLU 247 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 1rdfB1 GLU 247 HB3 0.03 0.02 0.03 -0.04 1.99 2.02 1rdfB1 GLU 247 HG2 0.04 -0.00 0.04 -0.04 2.34 2.37 1rdfB1 GLU 247 HG3 0.03 0.04 -0.01 -0.04 2.34 2.35 1rdfB1 THR 248 H 0.01 0.20 0.09 -0.55 8.28 8.03 1rdfB1 THR 248 HA 0.04 0.26 0.62 -0.75 4.39 4.56 1rdfB1 THR 248 HB 0.03 0.01 0.05 -0.04 4.32 4.37 1rdfB1 THR 248 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 1rdfB1 MET 249 H 0.03 0.33 0.08 -0.55 8.47 8.37 1rdfB1 MET 249 HA 0.03 0.06 0.25 -0.75 4.52 4.10 1rdfB1 MET 249 HB2 0.05 0.09 0.04 -0.04 2.15 2.29 1rdfB1 MET 249 HB3 0.04 0.07 -0.11 -0.04 2.03 1.99 1rdfB1 MET 249 HG2 0.14 0.07 -0.07 -0.04 2.63 2.72 1rdfB1 MET 249 HG3 0.12 -0.04 0.05 -0.04 2.56 2.64 1rdfB1 MET 249 HE3 0.18 0.00 -0.12 -0.04 2.10 2.12 1rdfB1 GLN 250 H 0.02 0.02 -0.57 -0.55 8.47 7.39 1rdfB1 GLN 250 HA 0.01 0.15 0.38 -0.75 4.36 4.14 1rdfB1 GLN 250 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.06 1rdfB1 GLN 250 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 1rdfB1 GLN 250 HG2 0.01 0.07 -0.01 -0.04 2.40 2.42 1rdfB1 GLN 250 HG3 0.01 -0.08 -0.04 -0.04 2.39 2.24 1rdfB1 GLN 250 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1rdfB1 GLN 250 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 1rdfB1 GLU 251 H -0.00 0.32 -0.18 -0.55 8.60 8.20 1rdfB1 GLU 251 HA -0.02 0.12 0.47 -0.75 4.29 4.10 1rdfB1 GLU 251 HB2 -0.02 0.03 0.00 -0.04 2.09 2.06 1rdfB1 GLU 251 HB3 -0.02 0.04 0.14 -0.04 1.99 2.12 1rdfB1 GLU 251 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 1rdfB1 GLU 251 HG3 0.00 0.14 0.16 -0.04 2.34 2.60 1rdfB1 LEU 252 H -0.01 0.44 -0.51 -0.55 8.37 7.74 1rdfB1 LEU 252 HA -0.09 0.04 0.32 -0.75 4.35 3.87 1rdfB1 LEU 252 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.53 1rdfB1 LEU 252 HB3 0.03 0.16 0.06 -0.04 1.64 1.84 1rdfB1 LEU 252 HG -0.04 0.04 -0.35 -0.04 1.64 1.25 1rdfB1 LEU 252 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1rdfB1 LEU 252 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1rdfB1 GLU 253 H -0.02 0.27 -0.14 -0.55 8.60 8.16 1rdfB1 GLU 253 HA -0.05 0.15 0.36 -0.75 4.29 4.00 1rdfB1 GLU 253 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 1rdfB1 GLU 253 HB3 -0.03 0.01 -0.05 -0.04 1.99 1.88 1rdfB1 GLU 253 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 1rdfB1 GLU 253 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 1rdfB1 SER 254 H -0.06 0.12 -0.36 -0.55 8.46 7.61 1rdfB1 SER 254 HA -0.07 0.13 0.48 -0.75 4.49 4.27 1rdfB1 SER 254 HB2 -0.07 0.01 0.04 -0.04 3.95 3.89 1rdfB1 SER 254 HB3 -0.05 -0.00 0.08 -0.04 3.93 3.91 1rdfB1 VAL 255 H -0.13 0.44 -0.07 -0.55 8.24 7.93 1rdfB1 VAL 255 HA -0.27 0.01 0.39 -0.75 4.13 3.50 1rdfB1 VAL 255 HB -0.26 0.11 0.11 -0.04 2.12 2.03 1rdfB1 VAL 255 HG13 -1.11 -0.00 -0.22 -0.04 0.97 -0.40 1rdfB1 VAL 255 HG23 -0.15 0.02 0.01 -0.04 0.95 0.79 1rdfB1 MET 256 H -0.18 0.58 -0.26 -0.55 8.47 8.07 1rdfB1 MET 256 HA -0.25 0.01 0.29 -0.75 4.52 3.81 1rdfB1 MET 256 HB2 -0.11 0.03 0.03 -0.04 2.15 2.06 1rdfB1 MET 256 HB3 -0.10 0.12 0.02 -0.04 2.03 2.03 1rdfB1 MET 256 HG2 -0.11 0.06 -0.12 -0.04 2.63 2.42 1rdfB1 MET 256 HG3 -0.10 -0.06 -0.05 -0.04 2.56 2.31 1rdfB1 MET 256 HE3 -0.03 0.05 -0.07 -0.04 2.10 2.01 1rdfB1 GLU 257 H -0.13 0.21 -0.69 -0.55 8.60 7.44 1rdfB1 GLU 257 HA -0.10 0.13 0.52 -0.75 4.29 4.08 1rdfB1 GLU 257 HB2 -0.08 0.07 0.11 -0.04 2.09 2.15 1rdfB1 GLU 257 HB3 -0.08 0.12 0.21 -0.04 1.99 2.19 1rdfB1 GLU 257 HG2 -0.06 -0.06 -0.18 -0.04 2.34 1.99 1rdfB1 GLU 257 HG3 -0.06 0.02 0.03 -0.04 2.34 2.28 1rdfB1 HIS 258 H -0.07 0.55 0.08 -0.55 8.41 8.43 1rdfB1 HIS 258 HA -0.09 -0.05 0.40 -0.75 4.63 4.13 1rdfB1 HIS 258 HB2 -0.15 0.00 0.15 -0.04 3.26 3.23 1rdfB1 HIS 258 HB3 -0.26 0.10 0.18 -0.04 3.20 3.17 1rdfB1 HIS 258 HD2 0.14 -0.03 0.01 -0.04 6.97 7.04 1rdfB1 HIS 258 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 1rdfB1 ILE 259 H -0.31 0.49 -0.18 -0.55 8.25 7.70 1rdfB1 ILE 259 HA -0.45 0.02 0.29 -0.75 4.18 3.27 1rdfB1 ILE 259 HB -0.52 0.18 -0.08 -0.04 1.89 1.43 1rdfB1 ILE 259 HG12 -0.68 -0.05 0.02 -0.04 1.49 0.74 1rdfB1 ILE 259 HG13 -0.69 0.21 0.04 -0.04 1.21 0.73 1rdfB1 ILE 259 HG23 -1.38 -0.00 -0.04 -0.04 0.93 -0.53 1rdfB1 ILE 259 HD13 -0.76 -0.03 -0.07 -0.04 0.88 -0.02 1rdfB1 GLU 260 H -0.15 0.42 -0.87 -0.55 8.60 7.46 1rdfB1 GLU 260 HA -0.12 0.07 0.54 -0.75 4.29 4.03 1rdfB1 GLU 260 HB2 -0.08 0.05 0.13 -0.04 2.09 2.15 1rdfB1 GLU 260 HB3 -0.08 -0.08 0.01 -0.04 1.99 1.81 1rdfB1 GLU 260 HG2 -0.15 -0.06 -0.13 -0.04 2.34 1.95 1rdfB1 GLU 260 HG3 -0.14 0.13 0.18 -0.04 2.34 2.47 1rdfB1 LYS 261 H -0.02 0.33 0.12 -0.55 8.42 8.29 1rdfB1 LYS 261 HA -0.01 0.06 0.58 -0.75 4.32 4.20 1rdfB1 LYS 261 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1rdfB1 LYS 261 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 1rdfB1 LYS 261 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.34 1rdfB1 LYS 261 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1rdfB1 LYS 261 HD2 -0.02 0.07 -0.12 -0.04 1.69 1.57 1rdfB1 LYS 261 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1rdfB1 LYS 261 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1rdfB1 LYS 261 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1rdfB1 GLN 262 H 0.10 0.65 0.09 -0.55 8.47 8.77 1rdfB1 GLN 262 HA 0.06 -0.05 0.37 -0.75 4.36 3.99 1rdfB1 GLN 262 HB2 0.14 -0.10 0.03 -0.04 2.15 2.18 1rdfB1 GLN 262 HB3 -0.11 0.16 -0.06 -0.04 2.02 1.96 1rdfB1 GLN 262 HG2 -0.04 0.02 -0.26 -0.04 2.40 2.08 1rdfB1 GLN 262 HG3 -0.07 -0.05 -0.08 -0.04 2.39 2.14 1rdfB1 GLN 262 HE21 -0.14 0.01 -0.04 -0.04 6.97 6.75 1rdfB1 GLN 262 HE22 -0.64 -0.04 -0.05 -0.04 7.69 6.91 1rdfB1 GLU 263 H 0.02 0.22 0.23 -0.55 8.60 8.53 1rdfB1 GLU 263 HA 0.03 0.15 0.31 -0.75 4.29 4.03 1rdfB1 GLU 263 HB2 0.03 -0.09 0.23 -0.04 2.09 2.21 1rdfB1 GLU 263 HB3 0.03 -0.05 0.08 -0.04 1.99 2.01 1rdfB1 GLU 263 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1rdfB1 GLU 263 HG3 0.01 0.37 0.12 -0.04 2.34 2.80 1rdfB1 LEU 264 H 0.09 0.53 0.34 -0.55 8.37 8.78 1rdfB1 LEU 264 HA 0.08 0.08 0.95 -0.75 4.35 4.71 1rdfB1 LEU 264 HB2 0.19 0.07 0.07 -0.04 1.64 1.92 1rdfB1 LEU 264 HB3 0.14 0.02 -0.06 -0.04 1.64 1.69 1rdfB1 LEU 264 HG 0.03 -0.05 -0.42 -0.04 1.64 1.16 1rdfB1 LEU 264 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1rdfB1 LEU 264 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1rdfB1 ILE 265 H 0.06 0.11 0.11 -0.55 8.25 7.98 1rdfB1 ILE 265 HA 0.10 0.09 0.55 -0.75 4.18 4.17 1rdfB1 ILE 265 HB 0.01 -0.02 0.06 -0.04 1.89 1.89 1rdfB1 ILE 265 HG12 0.04 -0.01 0.02 -0.04 1.49 1.50 1rdfB1 ILE 265 HG13 0.02 -0.01 0.00 -0.04 1.21 1.18 1rdfB1 ILE 265 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1rdfB1 ILE 265 HD13 0.06 0.02 -0.06 -0.04 0.88 0.85 1rdfB1 ILE 266 H -0.14 0.16 0.16 -0.55 8.25 7.88 1rdfB1 ILE 266 HA -0.35 0.13 0.85 -0.75 4.18 4.06 1rdfB1 ILE 266 HB -1.81 0.04 -0.01 -0.04 1.89 0.06 1rdfB1 ILE 266 HG12 -0.34 0.01 -0.50 -0.04 1.49 0.61 1rdfB1 ILE 266 HG13 -0.51 -0.03 -0.10 -0.04 1.21 0.52 1rdfB1 ILE 266 HG23 -0.64 0.01 0.11 -0.04 0.93 0.36 1rdfB1 ILE 266 HD13 -0.74 0.02 -0.32 -0.04 0.88 -0.21 1rdfB1 SER 267 H -0.12 0.22 0.04 -0.55 8.46 8.05 1rdfB1 SER 267 HA -0.08 0.13 0.17 -0.75 4.49 3.95 1rdfB1 SER 267 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.91 1rdfB1 SER 267 HB3 -0.08 0.30 0.06 -0.04 3.93 4.17