============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 15 1.040 29.389 60.586-161.204 -99.200 -91.000 TRP6 15 1.020 27.362 60.408-159.994 -99.200 -91.000 HIS 20 0.900 29.919 51.992-158.640 -99.200 -91.000 HIS 32 0.900 18.897 59.187-155.903 -99.200 -91.000 HIS 40 0.900 38.554 69.031-146.980 -99.200 -91.000 TYR 49 0.840 22.783 68.671-148.512 -99.200 -91.000 PHE 70 1.000 38.753 67.161-142.152 -99.200 -91.000 TRP 78 1.040 26.478 72.714-138.722 -99.200 -91.000 TRP6 78 1.020 28.518 72.737-139.920 -99.200 -91.000 TYR 135 0.840 10.913 55.540-142.551 -99.200 -91.000 TRP 146 1.040 18.876 44.685-155.231 -99.200 -91.000 TRP6 146 1.020 20.824 44.191-153.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fwbB1 SER 20 HA -0.01 -0.04 0.15 -0.75 4.49 3.83 2fwbB1 SER 20 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 2fwbB1 SER 20 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 2fwbB1 ALA 21 H -0.00 0.14 0.06 -0.55 8.40 8.05 2fwbB1 ALA 21 HA -0.00 0.01 0.42 -0.75 4.34 4.01 2fwbB1 ALA 21 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2fwbB1 PRO 22 HA 0.03 0.03 0.05 -0.51 4.44 4.04 2fwbB1 PRO 22 HB2 0.06 0.00 -0.10 -0.04 2.28 2.20 2fwbB1 PRO 22 HB3 0.01 -0.03 -0.23 -0.04 2.02 1.74 2fwbB1 PRO 22 HG2 0.02 0.09 -0.00 -0.04 2.03 2.10 2fwbB1 PRO 22 HG3 0.02 -0.05 -0.02 -0.04 2.03 1.94 2fwbB1 PRO 22 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2fwbB1 PRO 22 HD3 -0.01 0.14 0.15 -0.04 3.65 3.90 2fwbB1 VAL 23 H 0.05 0.58 0.27 -0.55 8.24 8.59 2fwbB1 VAL 23 HA 0.03 0.38 0.93 -0.75 4.13 4.71 2fwbB1 VAL 23 HB 0.02 -0.09 0.19 -0.04 2.12 2.19 2fwbB1 VAL 23 HG13 0.00 0.06 -0.04 -0.04 0.97 0.95 2fwbB1 VAL 23 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2fwbB1 VAL 24 H 0.09 0.21 0.29 -0.55 8.24 8.28 2fwbB1 VAL 24 HA 0.06 0.30 1.09 -0.75 4.13 4.83 2fwbB1 VAL 24 HB 0.08 -0.00 0.02 -0.04 2.12 2.17 2fwbB1 VAL 24 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.69 2fwbB1 VAL 24 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 2fwbB1 GLY 25 H 0.10 0.64 0.36 -0.55 8.43 8.99 2fwbB1 GLY 25 HA2 0.18 0.16 1.06 -0.51 4.01 4.90 2fwbB1 GLY 25 HA3 0.24 0.02 0.31 -0.51 4.01 4.07 2fwbB1 ILE 26 H 0.15 0.73 0.33 -0.55 8.25 8.91 2fwbB1 ILE 26 HA 0.08 0.32 1.08 -0.75 4.18 4.91 2fwbB1 ILE 26 HB 0.18 -0.02 0.24 -0.04 1.89 2.25 2fwbB1 ILE 26 HG12 0.03 0.01 -0.12 -0.04 1.49 1.37 2fwbB1 ILE 26 HG13 0.10 0.05 -0.19 -0.04 1.21 1.13 2fwbB1 ILE 26 HG23 0.11 -0.03 -0.10 -0.04 0.93 0.87 2fwbB1 ILE 26 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.64 2fwbB1 ILE 27 H 0.04 0.73 0.43 -0.55 8.25 8.90 2fwbB1 ILE 27 HA -0.04 0.39 1.07 -0.75 4.18 4.86 2fwbB1 ILE 27 HB -0.15 -0.08 -0.03 -0.04 1.89 1.59 2fwbB1 ILE 27 HG12 0.02 0.15 -0.09 -0.04 1.49 1.53 2fwbB1 ILE 27 HG13 0.00 -0.16 -0.08 -0.04 1.21 0.93 2fwbB1 ILE 27 HG23 -0.47 -0.00 -0.33 -0.04 0.93 0.08 2fwbB1 ILE 27 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 2fwbB1 MET 28 H -0.01 0.44 0.42 -0.55 8.47 8.78 2fwbB1 MET 28 HA 0.04 0.28 0.87 -0.75 4.52 4.95 2fwbB1 MET 28 HB2 0.07 -0.15 0.10 -0.04 2.15 2.13 2fwbB1 MET 28 HB3 0.09 0.09 -0.14 -0.04 2.03 2.02 2fwbB1 MET 28 HG2 0.07 0.16 0.02 -0.04 2.63 2.83 2fwbB1 MET 28 HG3 0.09 -0.05 -0.21 -0.04 2.56 2.34 2fwbB1 MET 28 HE3 0.31 0.04 -0.25 -0.04 2.10 2.15 2fwbB1 GLY 29 H 0.04 0.21 0.27 -0.55 8.43 8.40 2fwbB1 GLY 29 HA2 0.02 0.23 0.32 -0.51 4.01 4.08 2fwbB1 GLY 29 HA3 0.05 -0.06 0.42 -0.51 4.01 3.91 2fwbB1 SER 30 H 0.05 0.15 -0.06 -0.55 8.46 8.05 2fwbB1 SER 30 HA 0.02 0.23 0.45 -0.75 4.49 4.44 2fwbB1 SER 30 HB2 0.02 0.02 0.17 -0.04 3.95 4.11 2fwbB1 SER 30 HB3 0.02 0.17 -0.23 -0.04 3.93 3.85 2fwbB1 GLN 31 H 0.02 0.26 0.14 -0.55 8.47 8.34 2fwbB1 GLN 31 HA 0.07 0.13 0.36 -0.75 4.36 4.16 2fwbB1 GLN 31 HB2 -0.00 0.08 0.13 -0.04 2.15 2.31 2fwbB1 GLN 31 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 2fwbB1 GLN 31 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 2fwbB1 GLN 31 HG3 0.07 -0.02 -0.15 -0.04 2.39 2.25 2fwbB1 GLN 31 HE21 -0.14 0.06 -0.01 -0.04 6.97 6.84 2fwbB1 GLN 31 HE22 0.12 0.00 -0.01 -0.04 7.69 7.76 2fwbB1 SER 32 H 0.05 0.08 -0.25 -0.55 8.46 7.79 2fwbB1 SER 32 HA 0.07 0.14 0.37 -0.75 4.49 4.31 2fwbB1 SER 32 HB2 0.03 0.06 0.04 -0.04 3.95 4.03 2fwbB1 SER 32 HB3 0.03 0.05 0.06 -0.04 3.93 4.04 2fwbB1 ASP 33 H 0.09 0.39 -0.43 -0.55 8.40 7.90 2fwbB1 ASP 33 HA 0.05 0.10 0.51 -0.75 4.63 4.53 2fwbB1 ASP 33 HB2 0.10 0.18 0.03 -0.04 2.71 2.98 2fwbB1 ASP 33 HB3 0.06 -0.00 0.03 -0.04 2.70 2.75 2fwbB1 TRP 34 H 0.27 0.47 -0.23 -0.55 7.97 7.93 2fwbB1 TRP 34 HA -0.01 0.00 0.32 -0.75 4.62 4.18 2fwbB1 TRP 34 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.26 2fwbB1 TRP 34 HB3 -0.01 0.16 0.11 -0.04 3.23 3.45 2fwbB1 TRP 34 HD1 -0.02 0.02 -0.13 -0.04 7.22 7.05 2fwbB1 TRP 34 HE1 -0.03 0.05 -0.07 -0.04 10.20 10.11 2fwbB1 TRP 34 HE3 -0.01 -0.04 -0.12 -0.04 7.59 7.38 2fwbB1 TRP 34 HZ2 -0.02 0.07 -0.03 -0.04 7.44 7.42 2fwbB1 TRP 34 HZ3 0.01 0.06 -0.16 -0.04 7.13 7.00 2fwbB1 TRP 34 HH2 0.02 0.07 -0.04 -0.04 7.19 7.19 2fwbB1 GLU 35 H 0.07 0.25 -0.30 -0.55 8.60 8.07 2fwbB1 GLU 35 HA -0.22 0.09 0.33 -0.75 4.29 3.73 2fwbB1 GLU 35 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2fwbB1 GLU 35 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2fwbB1 GLU 35 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 2fwbB1 GLU 35 HG3 0.00 -0.03 -0.16 -0.04 2.34 2.10 2fwbB1 THR 36 H -0.07 0.27 -0.48 -0.55 8.28 7.45 2fwbB1 THR 36 HA 0.07 0.13 0.74 -0.75 4.39 4.58 2fwbB1 THR 36 HB -0.01 0.11 0.10 -0.04 4.32 4.48 2fwbB1 THR 36 HG23 -0.00 -0.04 -0.28 -0.04 1.22 0.86 2fwbB1 MET 37 H -0.11 0.57 0.13 -0.55 8.47 8.51 2fwbB1 MET 37 HA -0.09 0.05 0.41 -0.75 4.52 4.15 2fwbB1 MET 37 HB2 0.08 0.01 -0.06 -0.04 2.15 2.14 2fwbB1 MET 37 HB3 0.05 0.04 -0.01 -0.04 2.03 2.06 2fwbB1 MET 37 HG2 0.04 0.10 -0.03 -0.04 2.63 2.70 2fwbB1 MET 37 HG3 0.08 0.02 -0.09 -0.04 2.56 2.52 2fwbB1 MET 37 HE3 0.02 0.04 -0.14 -0.04 2.10 1.98 2fwbB1 ARG 38 H -0.94 0.62 -0.29 -0.55 8.46 7.30 2fwbB1 ARG 38 HA -1.47 0.02 0.36 -0.75 4.34 2.50 2fwbB1 ARG 38 HB2 -0.86 -0.02 0.02 -0.04 1.90 1.01 2fwbB1 ARG 38 HB3 -2.56 0.06 0.04 -0.04 1.80 -0.70 2fwbB1 ARG 38 HG2 -0.87 0.07 -0.16 -0.04 1.67 0.67 2fwbB1 ARG 38 HG3 -0.98 -0.03 -0.23 -0.04 1.67 0.39 2fwbB1 ARG 38 HD2 -0.38 -0.03 -0.05 -0.04 3.22 2.72 2fwbB1 ARG 38 HD3 -0.66 -0.06 -0.08 -0.04 3.22 2.38 2fwbB1 HIS 39 H -0.38 0.34 -0.47 -0.55 8.41 7.35 2fwbB1 HIS 39 HA -0.13 0.08 0.40 -0.75 4.63 4.22 2fwbB1 HIS 39 HB2 -0.12 0.06 0.05 -0.04 3.26 3.22 2fwbB1 HIS 39 HB3 -0.08 -0.00 0.02 -0.04 3.20 3.09 2fwbB1 HIS 39 HD2 -0.15 0.11 0.23 -0.04 6.97 7.13 2fwbB1 HIS 39 HE1 -0.06 0.01 0.00 -0.04 7.75 7.66 2fwbB1 ALA 40 H -0.10 0.28 -0.32 -0.55 8.40 7.71 2fwbB1 ALA 40 HA -0.07 0.12 0.42 -0.75 4.34 4.06 2fwbB1 ALA 40 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 2fwbB1 ASP 41 H -0.10 0.31 -0.14 -0.55 8.40 7.92 2fwbB1 ASP 41 HA -0.09 0.07 0.32 -0.75 4.63 4.18 2fwbB1 ASP 41 HB2 0.32 -0.02 0.03 -0.04 2.71 3.00 2fwbB1 ASP 41 HB3 0.03 0.07 0.16 -0.04 2.70 2.92 2fwbB1 ALA 42 H -0.07 0.65 -0.10 -0.55 8.40 8.33 2fwbB1 ALA 42 HA 0.05 0.02 0.35 -0.75 4.34 4.00 2fwbB1 ALA 42 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 2fwbB1 LEU 43 H -0.05 0.40 -0.33 -0.55 8.37 7.84 2fwbB1 LEU 43 HA -0.04 0.03 0.42 -0.75 4.35 4.00 2fwbB1 LEU 43 HB2 -0.06 0.06 0.15 -0.04 1.64 1.75 2fwbB1 LEU 43 HB3 -0.13 0.05 0.11 -0.04 1.64 1.63 2fwbB1 LEU 43 HG -0.33 0.00 -0.18 -0.04 1.64 1.10 2fwbB1 LEU 43 HD13 -0.29 -0.01 0.01 -0.04 0.93 0.59 2fwbB1 LEU 43 HD23 -0.28 -0.00 0.01 -0.04 0.89 0.58 2fwbB1 LEU 44 H -0.16 0.54 -0.12 -0.55 8.37 8.08 2fwbB1 LEU 44 HA -0.14 0.03 0.36 -0.75 4.35 3.85 2fwbB1 LEU 44 HB2 -0.65 0.07 0.11 -0.04 1.64 1.12 2fwbB1 LEU 44 HB3 -0.29 0.13 -0.03 -0.04 1.64 1.41 2fwbB1 LEU 44 HG -0.25 0.15 0.03 -0.04 1.64 1.53 2fwbB1 LEU 44 HD13 -0.37 -0.02 -0.15 -0.04 0.93 0.35 2fwbB1 LEU 44 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2fwbB1 THR 45 H 0.02 0.51 -0.18 -0.55 8.28 8.08 2fwbB1 THR 45 HA 0.13 0.04 0.35 -0.75 4.39 4.16 2fwbB1 THR 45 HB 0.09 0.10 0.12 -0.04 4.32 4.58 2fwbB1 THR 45 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 2fwbB1 GLU 46 H 0.02 0.49 -0.20 -0.55 8.60 8.36 2fwbB1 GLU 46 HA 0.06 -0.02 0.37 -0.75 4.29 3.94 2fwbB1 GLU 46 HB2 0.06 0.04 0.13 -0.04 2.09 2.27 2fwbB1 GLU 46 HB3 0.00 0.13 0.13 -0.04 1.99 2.22 2fwbB1 GLU 46 HG2 0.16 0.02 -0.14 -0.04 2.34 2.34 2fwbB1 GLU 46 HG3 0.12 -0.05 0.04 -0.04 2.34 2.41 2fwbB1 LEU 47 H -0.05 0.46 -0.29 -0.55 8.37 7.95 2fwbB1 LEU 47 HA -0.00 0.08 0.60 -0.75 4.35 4.27 2fwbB1 LEU 47 HB2 -0.11 0.06 0.03 -0.04 1.64 1.58 2fwbB1 LEU 47 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.54 2fwbB1 LEU 47 HG -0.27 0.02 -0.07 -0.04 1.64 1.29 2fwbB1 LEU 47 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.39 2fwbB1 LEU 47 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 2fwbB1 GLU 48 H 0.02 0.39 -0.69 -0.55 8.60 7.78 2fwbB1 GLU 48 HA 0.03 0.04 0.27 -0.75 4.29 3.88 2fwbB1 GLU 48 HB2 0.01 0.14 -0.12 -0.04 2.09 2.07 2fwbB1 GLU 48 HB3 0.01 -0.08 0.18 -0.04 1.99 2.07 2fwbB1 GLU 48 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 2fwbB1 GLU 48 HG3 0.03 0.13 -0.16 -0.04 2.34 2.30 2fwbB1 ILE 49 H 0.03 0.65 -0.08 -0.55 8.25 8.30 2fwbB1 ILE 49 HA 0.01 0.21 0.86 -0.75 4.18 4.51 2fwbB1 ILE 49 HB -0.03 -0.12 0.04 -0.04 1.89 1.75 2fwbB1 ILE 49 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.31 2fwbB1 ILE 49 HG13 -0.04 0.05 -0.39 -0.04 1.21 0.78 2fwbB1 ILE 49 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 2fwbB1 ILE 49 HD13 -0.09 -0.03 -0.07 -0.04 0.88 0.65 2fwbB1 PRO 50 HA 0.04 0.01 0.39 -0.51 4.44 4.37 2fwbB1 PRO 50 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 2fwbB1 PRO 50 HB3 0.01 0.14 -0.23 -0.04 2.02 1.89 2fwbB1 PRO 50 HG2 0.00 0.08 0.01 -0.04 2.03 2.09 2fwbB1 PRO 50 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 2fwbB1 PRO 50 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 2fwbB1 PRO 50 HD3 0.01 0.39 0.22 -0.04 3.65 4.23 2fwbB1 HIS 51 H -0.17 0.26 0.25 -0.55 8.41 8.21 2fwbB1 HIS 51 HA 0.03 -0.00 0.78 -0.75 4.63 4.68 2fwbB1 HIS 51 HB2 0.04 0.09 0.09 -0.04 3.26 3.45 2fwbB1 HIS 51 HB3 0.02 0.04 -0.22 -0.04 3.20 3.00 2fwbB1 HIS 51 HD2 0.07 -0.02 -0.30 -0.04 6.97 6.68 2fwbB1 HIS 51 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 2fwbB1 GLU 52 H 0.14 0.50 0.40 -0.55 8.60 9.09 2fwbB1 GLU 52 HA -0.04 0.18 0.94 -0.75 4.29 4.62 2fwbB1 GLU 52 HB2 0.05 -0.04 0.03 -0.04 2.09 2.09 2fwbB1 GLU 52 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 2fwbB1 GLU 52 HG2 0.11 0.10 0.07 -0.04 2.34 2.58 2fwbB1 GLU 52 HG3 0.17 -0.13 0.01 -0.04 2.34 2.34 2fwbB1 THR 53 H 0.01 0.24 0.15 -0.55 8.28 8.13 2fwbB1 THR 53 HA 0.12 0.32 1.03 -0.75 4.39 5.10 2fwbB1 THR 53 HB -0.00 -0.02 0.13 -0.04 4.32 4.38 2fwbB1 THR 53 HG23 0.18 -0.02 -0.14 -0.04 1.22 1.20 2fwbB1 LEU 54 H -0.00 0.72 0.35 -0.55 8.37 8.90 2fwbB1 LEU 54 HA -0.06 0.17 0.93 -0.75 4.35 4.64 2fwbB1 LEU 54 HB2 -0.19 -0.00 -0.11 -0.04 1.64 1.29 2fwbB1 LEU 54 HB3 -0.10 -0.00 0.02 -0.04 1.64 1.52 2fwbB1 LEU 54 HG 0.01 -0.11 -0.54 -0.04 1.64 0.96 2fwbB1 LEU 54 HD13 0.08 0.02 -0.13 -0.04 0.93 0.86 2fwbB1 LEU 54 HD23 -0.02 0.07 -0.03 -0.04 0.89 0.88 2fwbB1 ILE 55 H -0.07 0.23 0.14 -0.55 8.25 8.00 2fwbB1 ILE 55 HA -0.03 0.23 1.01 -0.75 4.18 4.64 2fwbB1 ILE 55 HB -0.04 0.01 0.11 -0.04 1.89 1.92 2fwbB1 ILE 55 HG12 0.01 0.01 -0.24 -0.04 1.49 1.22 2fwbB1 ILE 55 HG13 -0.05 0.02 -0.27 -0.04 1.21 0.88 2fwbB1 ILE 55 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 2fwbB1 ILE 55 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 2fwbB1 VAL 56 H -0.05 0.53 0.13 -0.55 8.24 8.30 2fwbB1 VAL 56 HA -0.06 0.14 0.72 -0.75 4.13 4.18 2fwbB1 VAL 56 HB -0.12 -0.04 -0.06 -0.04 2.12 1.85 2fwbB1 VAL 56 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.60 2fwbB1 VAL 56 HG23 -0.32 0.02 -0.36 -0.04 0.95 0.25 2fwbB1 SER 57 H -0.00 0.22 0.07 -0.55 8.46 8.20 2fwbB1 SER 57 HA 0.03 0.12 0.99 -0.75 4.49 4.88 2fwbB1 SER 57 HB2 0.04 0.32 0.15 -0.04 3.95 4.42 2fwbB1 SER 57 HB3 0.04 -0.02 0.18 -0.04 3.93 4.09 2fwbB1 ALA 58 H -0.02 0.15 0.14 -0.55 8.40 8.12 2fwbB1 ALA 58 HA 0.04 0.17 0.27 -0.75 4.34 4.07 2fwbB1 ALA 58 HB3 -0.10 0.02 -0.03 -0.04 1.41 1.26 2fwbB1 HIS 59 H -0.01 -0.08 -0.15 -0.55 8.41 7.63 2fwbB1 HIS 59 HA 0.10 0.26 0.64 -0.75 4.63 4.87 2fwbB1 HIS 59 HB2 -0.00 -0.05 0.04 -0.04 3.26 3.21 2fwbB1 HIS 59 HB3 0.02 0.08 0.04 -0.04 3.20 3.30 2fwbB1 HIS 59 HD2 -0.03 0.07 -0.00 -0.04 6.97 6.96 2fwbB1 HIS 59 HE1 -0.25 -0.04 0.11 -0.04 7.75 7.53 2fwbB1 ARG 60 H 0.12 -0.12 -0.10 -0.55 8.46 7.80 2fwbB1 ARG 60 HA 0.07 0.26 0.82 -0.75 4.34 4.73 2fwbB1 ARG 60 HB2 0.05 -0.06 0.08 -0.04 1.90 1.93 2fwbB1 ARG 60 HB3 0.03 0.06 0.08 -0.04 1.80 1.93 2fwbB1 ARG 60 HG2 0.04 0.09 -0.04 -0.04 1.67 1.73 2fwbB1 ARG 60 HG3 0.07 -0.14 -0.03 -0.04 1.67 1.53 2fwbB1 ARG 60 HD2 0.02 -0.02 0.03 -0.04 3.22 3.22 2fwbB1 ARG 60 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 2fwbB1 THR 61 H 0.04 0.41 -0.12 -0.55 8.28 8.06 2fwbB1 THR 61 HA 0.02 0.23 0.87 -0.75 4.39 4.76 2fwbB1 THR 61 HB -0.01 -0.06 0.20 -0.04 4.32 4.41 2fwbB1 THR 61 HG23 0.00 0.02 -0.13 -0.04 1.22 1.08 2fwbB1 PRO 62 HA 0.07 0.07 0.43 -0.51 4.44 4.50 2fwbB1 PRO 62 HB2 0.12 0.04 -0.01 -0.04 2.28 2.38 2fwbB1 PRO 62 HB3 0.11 0.23 0.10 -0.04 2.02 2.41 2fwbB1 PRO 62 HG2 0.04 -0.08 0.03 -0.04 2.03 1.99 2fwbB1 PRO 62 HG3 0.07 0.11 -0.00 -0.04 2.03 2.17 2fwbB1 PRO 62 HD2 0.04 0.18 -0.19 -0.04 3.68 3.66 2fwbB1 PRO 62 HD3 0.06 0.22 -0.45 -0.04 3.65 3.44 2fwbB1 ASP 63 H -0.01 0.16 -0.19 -0.55 8.40 7.81 2fwbB1 ASP 63 HA -0.13 0.14 0.49 -0.75 4.63 4.37 2fwbB1 ASP 63 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 2fwbB1 ASP 63 HB3 -0.06 0.05 -0.00 -0.04 2.70 2.65 2fwbB1 ARG 64 H -0.04 0.11 -0.28 -0.55 8.46 7.69 2fwbB1 ARG 64 HA -0.05 0.09 0.41 -0.75 4.34 4.04 2fwbB1 ARG 64 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 2fwbB1 ARG 64 HB3 -0.02 0.12 0.13 -0.04 1.80 1.98 2fwbB1 ARG 64 HG2 -0.02 -0.00 -0.15 -0.04 1.67 1.46 2fwbB1 ARG 64 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 2fwbB1 ARG 64 HD2 -0.04 -0.12 0.09 -0.04 3.22 3.11 2fwbB1 ARG 64 HD3 -0.04 0.08 0.04 -0.04 3.22 3.26 2fwbB1 LEU 65 H -0.05 0.40 -0.26 -0.55 8.37 7.91 2fwbB1 LEU 65 HA 0.01 0.01 0.32 -0.75 4.35 3.94 2fwbB1 LEU 65 HB2 0.03 -0.09 -0.16 -0.04 1.64 1.38 2fwbB1 LEU 65 HB3 0.02 0.19 0.07 -0.04 1.64 1.88 2fwbB1 LEU 65 HG 0.30 0.11 -0.36 -0.04 1.64 1.65 2fwbB1 LEU 65 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 2fwbB1 LEU 65 HD23 0.19 -0.03 -0.16 -0.04 0.89 0.86 2fwbB1 ALA 66 H -0.43 0.49 -0.13 -0.55 8.40 7.78 2fwbB1 ALA 66 HA -2.07 0.07 0.33 -0.75 4.34 1.92 2fwbB1 ALA 66 HB3 -1.01 0.02 0.10 -0.04 1.41 0.48 2fwbB1 ASP 67 H -0.28 0.50 -0.22 -0.55 8.40 7.86 2fwbB1 ASP 67 HA -0.20 0.03 0.37 -0.75 4.63 4.09 2fwbB1 ASP 67 HB2 -0.12 -0.01 0.09 -0.04 2.71 2.63 2fwbB1 ASP 67 HB3 -0.08 0.05 0.10 -0.04 2.70 2.74 2fwbB1 TYR 68 H 0.01 0.53 -0.19 -0.55 8.29 8.09 2fwbB1 TYR 68 HA -0.05 0.01 0.32 -0.75 4.56 4.08 2fwbB1 TYR 68 HB2 -0.04 0.02 0.06 -0.04 3.06 3.05 2fwbB1 TYR 68 HB3 -0.04 0.03 0.10 -0.04 2.98 3.02 2fwbB1 TYR 68 HD2 0.00 0.02 -0.19 -0.04 7.15 6.94 2fwbB1 TYR 68 HE2 0.02 0.00 -0.16 -0.04 6.85 6.67 2fwbB1 ALA 69 H 0.06 0.65 -0.10 -0.55 8.40 8.46 2fwbB1 ALA 69 HA 0.04 -0.02 0.35 -0.75 4.34 3.96 2fwbB1 ALA 69 HB3 0.23 0.02 0.03 -0.04 1.41 1.65 2fwbB1 ARG 70 H -0.14 0.56 -0.10 -0.55 8.46 8.23 2fwbB1 ARG 70 HA 0.04 0.27 0.47 -0.75 4.34 4.37 2fwbB1 ARG 70 HB2 -0.24 0.11 0.17 -0.04 1.90 1.90 2fwbB1 ARG 70 HB3 -0.14 -0.03 0.11 -0.04 1.80 1.70 2fwbB1 ARG 70 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 2fwbB1 ARG 70 HG3 0.04 0.04 0.10 -0.04 1.67 1.82 2fwbB1 ARG 70 HD2 -0.09 -0.04 -0.04 -0.04 3.22 3.01 2fwbB1 ARG 70 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2fwbB1 THR 71 H -0.12 0.48 -0.28 -0.55 8.28 7.81 2fwbB1 THR 71 HA -0.06 0.11 0.78 -0.75 4.39 4.47 2fwbB1 THR 71 HB -0.08 -0.09 0.08 -0.04 4.32 4.20 2fwbB1 THR 71 HG23 -0.07 0.00 -0.02 -0.04 1.22 1.09 2fwbB1 ALA 72 H -0.16 0.40 -0.30 -0.55 8.40 7.79 2fwbB1 ALA 72 HA -0.24 -0.01 0.30 -0.75 4.34 3.64 2fwbB1 ALA 72 HB3 -0.18 0.03 0.01 -0.04 1.41 1.23 2fwbB1 ALA 73 H -0.04 0.18 -0.19 -0.55 8.40 7.81 2fwbB1 ALA 73 HA -0.01 0.30 0.44 -0.75 4.34 4.31 2fwbB1 ALA 73 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 2fwbB1 GLU 74 H -0.03 0.14 -0.09 -0.55 8.60 8.07 2fwbB1 GLU 74 HA -0.01 0.05 0.40 -0.75 4.29 3.98 2fwbB1 GLU 74 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.08 2fwbB1 GLU 74 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.01 2fwbB1 GLU 74 HG2 -0.04 -0.00 0.13 -0.04 2.34 2.38 2fwbB1 GLU 74 HG3 -0.04 0.08 -0.06 -0.04 2.34 2.28 2fwbB1 ARG 75 H -0.05 0.37 -0.49 -0.55 8.46 7.74 2fwbB1 ARG 75 HA -0.03 0.03 0.55 -0.75 4.34 4.14 2fwbB1 ARG 75 HB2 -0.09 0.10 0.05 -0.04 1.90 1.92 2fwbB1 ARG 75 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.72 2fwbB1 ARG 75 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.53 2fwbB1 ARG 75 HG3 -0.07 0.08 -0.05 -0.04 1.67 1.59 2fwbB1 ARG 75 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.04 2fwbB1 ARG 75 HD3 -0.05 -0.07 -0.06 -0.04 3.22 2.99 2fwbB1 GLY 76 H -0.02 0.50 -0.44 -0.55 8.43 7.93 2fwbB1 GLY 76 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 2fwbB1 GLY 76 HA3 0.00 0.09 0.65 -0.51 4.01 4.24 2fwbB1 LEU 77 H -0.02 0.31 -0.12 -0.55 8.37 7.99 2fwbB1 LEU 77 HA 0.02 0.04 0.36 -0.75 4.35 4.01 2fwbB1 LEU 77 HB2 -0.04 0.00 -0.14 -0.04 1.64 1.43 2fwbB1 LEU 77 HB3 0.02 -0.05 -0.22 -0.04 1.64 1.35 2fwbB1 LEU 77 HG -0.05 0.07 -0.14 -0.04 1.64 1.48 2fwbB1 LEU 77 HD13 -0.09 -0.05 -0.13 -0.04 0.93 0.62 2fwbB1 LEU 77 HD23 0.05 0.03 -0.49 -0.04 0.89 0.44 2fwbB1 ASN 78 H 0.05 0.72 0.39 -0.55 8.53 9.14 2fwbB1 ASN 78 HA 0.06 0.13 0.88 -0.75 4.76 5.07 2fwbB1 ASN 78 HB2 0.08 0.10 0.22 -0.04 2.88 3.23 2fwbB1 ASN 78 HB3 0.15 -0.08 0.04 -0.04 2.79 2.86 2fwbB1 ASN 78 HD21 0.31 -0.02 0.01 -0.04 7.03 7.30 2fwbB1 ASN 78 HD22 0.46 -0.05 0.02 -0.04 7.74 8.13 2fwbB1 VAL 79 H 0.05 0.34 0.36 -0.55 8.24 8.44 2fwbB1 VAL 79 HA 0.05 0.32 0.84 -0.75 4.13 4.58 2fwbB1 VAL 79 HB 0.04 -0.07 0.06 -0.04 2.12 2.10 2fwbB1 VAL 79 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2fwbB1 VAL 79 HG23 0.06 0.01 -0.15 -0.04 0.95 0.82 2fwbB1 ILE 80 H 0.06 0.59 0.27 -0.55 8.25 8.62 2fwbB1 ILE 80 HA 0.11 0.13 1.09 -0.75 4.18 4.76 2fwbB1 ILE 80 HB 0.10 0.03 0.04 -0.04 1.89 2.02 2fwbB1 ILE 80 HG12 0.15 -0.01 -0.13 -0.04 1.49 1.47 2fwbB1 ILE 80 HG13 0.08 -0.00 -0.45 -0.04 1.21 0.79 2fwbB1 ILE 80 HG23 0.17 -0.02 -0.24 -0.04 0.93 0.80 2fwbB1 ILE 80 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 2fwbB1 ILE 81 H 0.08 0.92 0.37 -0.55 8.25 9.07 2fwbB1 ILE 81 HA 0.04 0.24 0.99 -0.75 4.18 4.69 2fwbB1 ILE 81 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 2fwbB1 ILE 81 HG12 0.01 0.05 -0.14 -0.04 1.49 1.37 2fwbB1 ILE 81 HG13 0.02 -0.02 -0.33 -0.04 1.21 0.84 2fwbB1 ILE 81 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 2fwbB1 ILE 81 HD13 -0.04 -0.00 -0.25 -0.04 0.88 0.55 2fwbB1 ALA 82 H 0.04 0.81 0.33 -0.55 8.40 9.04 2fwbB1 ALA 82 HA 0.04 0.31 1.15 -0.75 4.34 5.08 2fwbB1 ALA 82 HB3 0.06 -0.02 -0.13 -0.04 1.41 1.28 2fwbB1 GLY 83 H 0.04 0.63 0.45 -0.55 8.43 9.01 2fwbB1 GLY 83 HA2 0.03 0.29 1.09 -0.51 4.01 4.91 2fwbB1 GLY 83 HA3 0.03 -0.05 0.38 -0.51 4.01 3.86 2fwbB1 ALA 84 H 0.03 0.65 0.37 -0.55 8.40 8.90 2fwbB1 ALA 84 HA 0.03 -0.06 0.60 -0.75 4.34 4.16 2fwbB1 ALA 84 HB3 0.04 0.06 -0.05 -0.04 1.41 1.42 2fwbB1 GLY 85 H 0.01 0.15 0.16 -0.55 8.43 8.21 2fwbB1 GLY 85 HA2 0.00 0.22 0.98 -0.51 4.01 4.71 2fwbB1 GLY 85 HA3 -0.00 0.08 0.26 -0.51 4.01 3.84 2fwbB1 GLY 86 H -0.01 0.03 0.11 -0.55 8.43 8.01 2fwbB1 GLY 86 HA2 -0.02 -0.07 0.26 -0.51 4.01 3.67 2fwbB1 GLY 86 HA3 -0.05 0.08 0.43 -0.51 4.01 3.95 2fwbB1 ALA 87 H -0.12 0.14 0.09 -0.55 8.40 7.96 2fwbB1 ALA 87 HA 0.01 0.16 0.47 -0.75 4.34 4.22 2fwbB1 ALA 87 HB3 -0.21 0.01 0.13 -0.04 1.41 1.30 2fwbB1 ALA 88 H 0.01 0.52 -0.21 -0.55 8.40 8.18 2fwbB1 ALA 88 HA -0.04 -0.08 0.40 -0.75 4.34 3.86 2fwbB1 ALA 88 HB3 0.04 -0.00 -0.25 -0.04 1.41 1.15 2fwbB1 PHE 89 H -0.11 0.09 0.18 -0.55 8.34 7.94 2fwbB1 PHE 89 HA -0.00 0.33 0.69 -0.75 4.62 4.88 2fwbB1 PHE 89 HB2 -0.19 -0.11 -0.03 -0.04 3.15 2.77 2fwbB1 PHE 89 HB3 -0.06 0.05 0.01 -0.04 3.06 3.02 2fwbB1 PHE 89 HD2 -0.06 0.06 -0.45 -0.04 7.28 6.79 2fwbB1 PHE 89 HE2 0.09 -0.00 -0.12 -0.04 7.38 7.31 2fwbB1 PHE 89 HZ 0.08 -0.02 -0.05 -0.04 7.32 7.29 2fwbB1 LEU 90 H 0.06 -0.03 -0.02 -0.55 8.37 7.83 2fwbB1 LEU 90 HA 0.08 0.03 0.25 -0.75 4.35 3.96 2fwbB1 LEU 90 HB2 0.03 -0.18 0.11 -0.04 1.64 1.56 2fwbB1 LEU 90 HB3 0.05 0.08 -0.09 -0.04 1.64 1.64 2fwbB1 LEU 90 HG 0.05 0.08 -0.30 -0.04 1.64 1.42 2fwbB1 LEU 90 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.77 2fwbB1 LEU 90 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 2fwbB1 PRO 91 HA 0.07 0.09 0.32 -0.51 4.44 4.41 2fwbB1 PRO 91 HB2 0.05 0.11 -0.10 -0.04 2.28 2.31 2fwbB1 PRO 91 HB3 0.05 0.10 -0.15 -0.04 2.02 1.98 2fwbB1 PRO 91 HG2 0.05 0.03 -0.11 -0.04 2.03 1.96 2fwbB1 PRO 91 HG3 0.05 0.13 -0.14 -0.04 2.03 2.03 2fwbB1 PRO 91 HD2 0.08 0.18 -0.37 -0.04 3.68 3.53 2fwbB1 PRO 91 HD3 0.06 -0.07 -0.21 -0.04 3.65 3.39 2fwbB1 GLY 92 H 0.07 0.10 -0.31 -0.55 8.43 7.74 2fwbB1 GLY 92 HA2 0.02 0.16 0.27 -0.51 4.01 3.95 2fwbB1 GLY 92 HA3 0.02 0.09 0.23 -0.51 4.01 3.84 2fwbB1 MET 93 H 0.07 0.65 -0.04 -0.55 8.47 8.60 2fwbB1 MET 93 HA -0.13 0.09 0.44 -0.75 4.52 4.16 2fwbB1 MET 93 HB2 0.16 -0.01 -0.02 -0.04 2.15 2.24 2fwbB1 MET 93 HB3 0.22 -0.02 -0.06 -0.04 2.03 2.13 2fwbB1 MET 93 HG2 0.00 0.02 0.00 -0.04 2.63 2.61 2fwbB1 MET 93 HG3 0.05 -0.06 -0.04 -0.04 2.56 2.46 2fwbB1 MET 93 HE3 -0.48 -0.00 -0.01 -0.04 2.10 1.56 2fwbB1 CYS 94 H 0.14 0.42 -0.32 -0.55 8.50 8.19 2fwbB1 CYS 94 HA 0.34 -0.02 0.35 -0.75 4.58 4.49 2fwbB1 CYS 94 HB2 0.16 0.00 0.06 -0.04 2.97 3.15 2fwbB1 CYS 94 HB3 0.13 0.19 0.10 -0.04 2.97 3.34 2fwbB1 ALA 95 H 0.08 0.50 -0.17 -0.55 8.40 8.26 2fwbB1 ALA 95 HA 0.07 0.05 0.36 -0.75 4.34 4.07 2fwbB1 ALA 95 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2fwbB1 ALA 96 H -0.04 0.19 -0.55 -0.55 8.40 7.46 2fwbB1 ALA 96 HA -0.13 0.07 0.46 -0.75 4.34 3.99 2fwbB1 ALA 96 HB3 -0.41 0.00 0.08 -0.04 1.41 1.04 2fwbB1 TRP 97 H 0.20 0.40 -0.37 -0.55 7.97 7.65 2fwbB1 TRP 97 HA 0.00 0.15 0.90 -0.75 4.62 4.91 2fwbB1 TRP 97 HB2 0.02 0.07 0.06 -0.04 3.23 3.35 2fwbB1 TRP 97 HB3 0.01 -0.08 -0.01 -0.04 3.23 3.11 2fwbB1 TRP 97 HD1 0.00 0.02 0.05 -0.04 7.22 7.25 2fwbB1 TRP 97 HE1 0.00 -0.05 -0.02 -0.04 10.20 10.09 2fwbB1 TRP 97 HE3 0.03 0.16 -0.18 -0.04 7.59 7.55 2fwbB1 TRP 97 HZ2 0.00 -0.04 -0.03 -0.04 7.44 7.34 2fwbB1 TRP 97 HZ3 0.02 -0.11 -0.15 -0.04 7.13 6.84 2fwbB1 TRP 97 HH2 0.01 -0.06 -0.04 -0.04 7.19 7.06 2fwbB1 THR 98 H 0.13 0.35 -0.11 -0.55 8.28 8.10 2fwbB1 THR 98 HA 0.09 0.17 0.95 -0.75 4.39 4.84 2fwbB1 THR 98 HB 0.09 0.13 -0.09 -0.04 4.32 4.41 2fwbB1 THR 98 HG23 0.09 0.09 -0.18 -0.04 1.22 1.17 2fwbB1 ARG 99 H 0.03 0.08 0.15 -0.55 8.46 8.17 2fwbB1 ARG 99 HA 0.02 0.22 0.70 -0.75 4.34 4.52 2fwbB1 ARG 99 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.85 2fwbB1 ARG 99 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 2fwbB1 ARG 99 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 2fwbB1 ARG 99 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2fwbB1 ARG 99 HD2 0.02 0.07 -0.10 -0.04 3.22 3.16 2fwbB1 ARG 99 HD3 0.04 -0.01 -0.36 -0.04 3.22 2.84 2fwbB1 LEU 100 H 0.03 -0.09 -0.13 -0.55 8.37 7.63 2fwbB1 LEU 100 HA 0.02 0.11 0.41 -0.75 4.35 4.13 2fwbB1 LEU 100 HB2 0.04 -0.09 -0.19 -0.04 1.64 1.35 2fwbB1 LEU 100 HB3 0.03 0.20 -0.17 -0.04 1.64 1.65 2fwbB1 LEU 100 HG 0.01 -0.19 -0.03 -0.04 1.64 1.40 2fwbB1 LEU 100 HD13 0.01 -0.01 -0.46 -0.04 0.93 0.42 2fwbB1 LEU 100 HD23 0.02 0.04 0.01 -0.04 0.89 0.92 2fwbB1 PRO 101 HA 0.02 0.09 0.53 -0.51 4.44 4.57 2fwbB1 PRO 101 HB2 0.02 -0.05 0.00 -0.04 2.28 2.21 2fwbB1 PRO 101 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 2fwbB1 PRO 101 HG2 0.04 -0.06 0.27 -0.04 2.03 2.23 2fwbB1 PRO 101 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 2fwbB1 PRO 101 HD2 0.03 0.35 0.33 -0.04 3.68 4.34 2fwbB1 PRO 101 HD3 0.01 0.10 0.22 -0.04 3.65 3.94 2fwbB1 VAL 102 H 0.03 0.24 0.18 -0.55 8.24 8.14 2fwbB1 VAL 102 HA 0.05 0.18 1.05 -0.75 4.13 4.66 2fwbB1 VAL 102 HB 0.04 0.10 0.16 -0.04 2.12 2.39 2fwbB1 VAL 102 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.82 2fwbB1 VAL 102 HG23 0.07 0.05 -0.23 -0.04 0.95 0.80 2fwbB1 LEU 103 H 0.04 0.82 0.42 -0.55 8.37 9.11 2fwbB1 LEU 103 HA 0.02 0.23 0.98 -0.75 4.35 4.82 2fwbB1 LEU 103 HB2 0.02 -0.09 0.17 -0.04 1.64 1.69 2fwbB1 LEU 103 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 2fwbB1 LEU 103 HG 0.02 0.05 -0.13 -0.04 1.64 1.55 2fwbB1 LEU 103 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2fwbB1 LEU 103 HD23 0.01 0.01 -0.16 -0.04 0.89 0.72 2fwbB1 GLY 104 H 0.02 0.71 0.20 -0.55 8.43 8.82 2fwbB1 GLY 104 HA2 0.03 0.26 1.06 -0.51 4.01 4.85 2fwbB1 GLY 104 HA3 0.03 -0.02 0.21 -0.51 4.01 3.73 2fwbB1 VAL 105 H 0.02 0.68 0.33 -0.55 8.24 8.73 2fwbB1 VAL 105 HA 0.01 0.26 0.87 -0.75 4.13 4.52 2fwbB1 VAL 105 HB 0.01 -0.12 0.03 -0.04 2.12 2.00 2fwbB1 VAL 105 HG13 -0.00 -0.03 -0.33 -0.04 0.97 0.57 2fwbB1 VAL 105 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 2fwbB1 PRO 106 HA 0.02 0.20 0.59 -0.51 4.44 4.74 2fwbB1 PRO 106 HB2 0.01 -0.14 0.08 -0.04 2.28 2.19 2fwbB1 PRO 106 HB3 0.01 -0.04 -0.22 -0.04 2.02 1.73 2fwbB1 PRO 106 HG2 0.01 0.10 0.01 -0.04 2.03 2.11 2fwbB1 PRO 106 HG3 0.02 0.07 -0.06 -0.04 2.03 2.01 2fwbB1 PRO 106 HD2 0.00 0.27 -0.05 -0.04 3.68 3.86 2fwbB1 PRO 106 HD3 0.01 0.26 0.16 -0.04 3.65 4.04 2fwbB1 VAL 107 H 0.01 0.62 0.21 -0.55 8.24 8.54 2fwbB1 VAL 107 HA 0.00 0.04 0.63 -0.75 4.13 4.05 2fwbB1 VAL 107 HB 0.01 -0.13 -0.27 -0.04 2.12 1.69 2fwbB1 VAL 107 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 2fwbB1 VAL 107 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 2fwbB1 GLU 108 H -0.00 0.10 0.15 -0.55 8.60 8.30 2fwbB1 GLU 108 HA -0.00 -0.02 0.23 -0.75 4.29 3.75 2fwbB1 GLU 108 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.12 2fwbB1 GLU 108 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 2fwbB1 GLU 108 HG2 -0.00 0.07 -0.19 -0.04 2.34 2.18 2fwbB1 GLU 108 HG3 -0.00 0.18 -0.20 -0.04 2.34 2.28 2fwbB1 SER 109 H -0.00 -0.07 0.15 -0.55 8.46 7.99 2fwbB1 SER 109 HA -0.01 0.25 0.79 -0.75 4.49 4.76 2fwbB1 SER 109 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2fwbB1 SER 109 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2fwbB1 ARG 110 H -0.01 0.14 0.12 -0.55 8.46 8.17 2fwbB1 ARG 110 HA -0.00 0.17 0.35 -0.75 4.34 4.10 2fwbB1 ARG 110 HB2 -0.00 0.05 0.13 -0.04 1.90 2.03 2fwbB1 ARG 110 HB3 -0.01 -0.11 0.20 -0.04 1.80 1.84 2fwbB1 ARG 110 HG2 -0.00 0.05 -0.30 -0.04 1.67 1.37 2fwbB1 ARG 110 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.67 2fwbB1 ARG 110 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.22 2fwbB1 ARG 110 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 2fwbB1 ALA 111 H -0.01 0.02 0.04 -0.55 8.40 7.91 2fwbB1 ALA 111 HA -0.00 0.23 0.55 -0.75 4.34 4.36 2fwbB1 ALA 111 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2fwbB1 LEU 112 H -0.00 -0.04 -0.04 -0.55 8.37 7.74 2fwbB1 LEU 112 HA 0.00 0.36 0.65 -0.75 4.35 4.61 2fwbB1 LEU 112 HB2 0.00 -0.23 0.11 -0.04 1.64 1.49 2fwbB1 LEU 112 HB3 0.00 0.07 0.19 -0.04 1.64 1.86 2fwbB1 LEU 112 HG -0.00 -0.08 0.03 -0.04 1.64 1.55 2fwbB1 LEU 112 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 2fwbB1 LEU 112 HD23 0.00 0.06 -0.18 -0.04 0.89 0.73 2fwbB1 LYS 113 H -0.00 0.31 -0.64 -0.55 8.42 7.54 2fwbB1 LYS 113 HA -0.00 0.29 0.34 -0.75 4.32 4.20 2fwbB1 LYS 113 HB2 -0.00 0.09 -0.02 -0.04 1.87 1.90 2fwbB1 LYS 113 HB3 -0.00 0.00 0.20 -0.04 1.79 1.95 2fwbB1 LYS 113 HG2 -0.00 0.05 -0.21 -0.04 1.46 1.26 2fwbB1 LYS 113 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 2fwbB1 LYS 113 HD2 -0.00 0.12 0.06 -0.04 1.69 1.83 2fwbB1 LYS 113 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 2fwbB1 LYS 113 HE2 -0.00 -0.08 0.05 -0.04 2.99 2.92 2fwbB1 LYS 113 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2fwbB1 GLY 114 H -0.00 -0.05 -0.19 -0.55 8.43 7.64 2fwbB1 GLY 114 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 2fwbB1 GLY 114 HA3 0.00 0.29 0.62 -0.51 4.01 4.42 2fwbB1 MET 115 H 0.00 0.65 -0.20 -0.55 8.47 8.37 2fwbB1 MET 115 HA 0.01 0.13 0.49 -0.75 4.52 4.39 2fwbB1 MET 115 HB2 0.01 0.09 0.19 -0.04 2.15 2.39 2fwbB1 MET 115 HB3 0.01 0.02 0.02 -0.04 2.03 2.03 2fwbB1 MET 115 HG2 0.00 0.07 0.05 -0.04 2.63 2.71 2fwbB1 MET 115 HG3 0.00 0.03 0.05 -0.04 2.56 2.60 2fwbB1 MET 115 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 2fwbB1 ASP 116 H 0.01 -0.03 -0.11 -0.55 8.40 7.73 2fwbB1 ASP 116 HA 0.02 0.19 0.47 -0.75 4.63 4.56 2fwbB1 ASP 116 HB2 0.01 0.11 -0.09 -0.04 2.71 2.71 2fwbB1 ASP 116 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 2fwbB1 SER 117 H 0.01 -0.18 -0.27 -0.55 8.46 7.47 2fwbB1 SER 117 HA 0.02 0.16 0.38 -0.75 4.49 4.30 2fwbB1 SER 117 HB2 0.01 0.17 0.13 -0.04 3.95 4.22 2fwbB1 SER 117 HB3 0.01 0.12 0.23 -0.04 3.93 4.25 2fwbB1 LEU 118 H 0.01 0.67 -0.06 -0.55 8.37 8.44 2fwbB1 LEU 118 HA 0.02 0.05 0.44 -0.75 4.35 4.10 2fwbB1 LEU 118 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 2fwbB1 LEU 118 HB3 0.01 0.03 0.22 -0.04 1.64 1.86 2fwbB1 LEU 118 HG 0.01 0.03 -0.27 -0.04 1.64 1.37 2fwbB1 LEU 118 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2fwbB1 LEU 118 HD23 0.01 -0.01 0.00 -0.04 0.89 0.84 2fwbB1 LEU 119 H 0.02 0.52 -0.03 -0.55 8.37 8.34 2fwbB1 LEU 119 HA 0.02 0.04 0.46 -0.75 4.35 4.12 2fwbB1 LEU 119 HB2 0.03 0.01 0.14 -0.04 1.64 1.77 2fwbB1 LEU 119 HB3 0.02 0.01 0.03 -0.04 1.64 1.67 2fwbB1 LEU 119 HG 0.02 0.09 0.14 -0.04 1.64 1.84 2fwbB1 LEU 119 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 2fwbB1 LEU 119 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 2fwbB1 SER 120 H 0.05 0.45 -0.22 -0.55 8.46 8.18 2fwbB1 SER 120 HA 0.09 0.02 0.33 -0.75 4.49 4.17 2fwbB1 SER 120 HB2 0.08 0.06 0.17 -0.04 3.95 4.23 2fwbB1 SER 120 HB3 0.20 0.02 -0.02 -0.04 3.93 4.09 2fwbB1 ILE 121 H 0.05 0.24 -0.38 -0.55 8.25 7.61 2fwbB1 ILE 121 HA 0.06 0.15 0.73 -0.75 4.18 4.36 2fwbB1 ILE 121 HB 0.03 0.04 0.09 -0.04 1.89 2.01 2fwbB1 ILE 121 HG12 0.06 -0.07 -0.15 -0.04 1.49 1.29 2fwbB1 ILE 121 HG13 0.06 0.12 -0.02 -0.04 1.21 1.32 2fwbB1 ILE 121 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.65 2fwbB1 ILE 121 HD13 0.03 -0.06 -0.21 -0.04 0.88 0.61 2fwbB1 VAL 122 H 0.03 0.55 0.14 -0.55 8.24 8.40 2fwbB1 VAL 122 HA 0.02 0.12 0.50 -0.75 4.13 4.00 2fwbB1 VAL 122 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 2fwbB1 VAL 122 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 2fwbB1 VAL 122 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 2fwbB1 GLN 123 H 0.02 0.37 -0.18 -0.55 8.47 8.13 2fwbB1 GLN 123 HA 0.00 0.10 0.44 -0.75 4.36 4.15 2fwbB1 GLN 123 HB2 0.01 0.20 0.12 -0.04 2.15 2.44 2fwbB1 GLN 123 HB3 0.00 -0.06 0.16 -0.04 2.02 2.09 2fwbB1 GLN 123 HG2 0.01 -0.06 0.07 -0.04 2.40 2.38 2fwbB1 GLN 123 HG3 0.01 -0.08 0.04 -0.04 2.39 2.32 2fwbB1 GLN 123 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 2fwbB1 GLN 123 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.62 2fwbB1 MET 124 H 0.00 0.35 -0.51 -0.55 8.47 7.76 2fwbB1 MET 124 HA -0.02 0.02 0.40 -0.75 4.52 4.17 2fwbB1 MET 124 HB2 -0.00 -0.11 0.13 -0.04 2.15 2.13 2fwbB1 MET 124 HB3 -0.02 0.32 0.08 -0.04 2.03 2.37 2fwbB1 MET 124 HG2 0.01 0.22 -0.00 -0.04 2.63 2.81 2fwbB1 MET 124 HG3 0.00 -0.06 -0.06 -0.04 2.56 2.40 2fwbB1 MET 124 HE3 -0.04 0.02 -0.05 -0.04 2.10 1.99 2fwbB1 PRO 125 HA -0.02 0.01 0.44 -0.51 4.44 4.36 2fwbB1 PRO 125 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 2fwbB1 PRO 125 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.05 2fwbB1 PRO 125 HG2 -0.04 0.05 -0.04 -0.04 2.03 1.95 2fwbB1 PRO 125 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.96 2fwbB1 PRO 125 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 2fwbB1 PRO 125 HD3 -0.04 0.13 0.21 -0.04 3.65 3.91 2fwbB1 GLY 126 H -0.02 0.04 0.13 -0.55 8.43 8.04 2fwbB1 GLY 126 HA2 -0.01 0.03 0.36 -0.51 4.01 3.87 2fwbB1 GLY 126 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.80 2fwbB1 GLY 127 H -0.02 0.11 0.07 -0.55 8.43 8.05 2fwbB1 GLY 127 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 2fwbB1 GLY 127 HA3 -0.03 0.20 0.88 -0.51 4.01 4.55 2fwbB1 VAL 128 H -0.03 0.43 -0.18 -0.55 8.24 7.91 2fwbB1 VAL 128 HA -0.02 0.25 0.83 -0.75 4.13 4.44 2fwbB1 VAL 128 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 2fwbB1 VAL 128 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.71 2fwbB1 VAL 128 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.59 2fwbB1 PRO 129 HA -0.00 0.13 0.63 -0.51 4.44 4.69 2fwbB1 PRO 129 HB2 0.00 0.00 -0.08 -0.04 2.28 2.16 2fwbB1 PRO 129 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 2fwbB1 PRO 129 HG2 -0.00 0.06 0.01 -0.04 2.03 2.05 2fwbB1 PRO 129 HG3 -0.01 -0.05 -0.06 -0.04 2.03 1.87 2fwbB1 PRO 129 HD2 -0.00 0.19 0.15 -0.04 3.68 3.98 2fwbB1 PRO 129 HD3 -0.01 0.23 -0.06 -0.04 3.65 3.78 2fwbB1 VAL 130 H 0.01 0.25 0.10 -0.55 8.24 8.04 2fwbB1 VAL 130 HA 0.02 0.29 0.65 -0.75 4.13 4.34 2fwbB1 VAL 130 HB 0.02 0.09 0.05 -0.04 2.12 2.23 2fwbB1 VAL 130 HG13 0.03 -0.05 -0.37 -0.04 0.97 0.53 2fwbB1 VAL 130 HG23 0.02 0.00 -0.35 -0.04 0.95 0.58 2fwbB1 GLY 131 H 0.02 0.56 0.26 -0.55 8.43 8.71 2fwbB1 GLY 131 HA2 0.01 0.07 0.70 -0.51 4.01 4.27 2fwbB1 GLY 131 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 2fwbB1 THR 132 H 0.01 0.19 0.26 -0.55 8.28 8.19 2fwbB1 THR 132 HA 0.01 0.17 0.87 -0.75 4.39 4.69 2fwbB1 THR 132 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 2fwbB1 THR 132 HG23 0.01 0.04 -0.00 -0.04 1.22 1.22 2fwbB1 LEU 133 H 0.01 0.52 0.34 -0.55 8.37 8.69 2fwbB1 LEU 133 HA 0.00 0.17 0.87 -0.75 4.35 4.63 2fwbB1 LEU 133 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 2fwbB1 LEU 133 HB3 -0.01 -0.18 0.21 -0.04 1.64 1.62 2fwbB1 LEU 133 HG -0.01 -0.01 -0.18 -0.04 1.64 1.39 2fwbB1 LEU 133 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 2fwbB1 LEU 133 HD23 0.00 -0.03 -0.26 -0.04 0.89 0.55 2fwbB1 ALA 134 H -0.01 0.09 0.10 -0.55 8.40 8.04 2fwbB1 ALA 134 HA -0.00 0.08 0.38 -0.75 4.34 4.04 2fwbB1 ALA 134 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 2fwbB1 ILE 135 H -0.00 0.09 0.18 -0.55 8.25 7.97 2fwbB1 ILE 135 HA -0.00 0.21 0.58 -0.75 4.18 4.21 2fwbB1 ILE 135 HB -0.01 -0.01 0.16 -0.04 1.89 1.99 2fwbB1 ILE 135 HG12 0.00 -0.00 0.06 -0.04 1.49 1.51 2fwbB1 ILE 135 HG13 0.00 0.01 0.12 -0.04 1.21 1.29 2fwbB1 ILE 135 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 2fwbB1 ILE 135 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 2fwbB1 GLY 136 H -0.01 0.64 0.34 -0.55 8.43 8.85 2fwbB1 GLY 136 HA2 -0.02 -0.07 0.40 -0.51 4.01 3.82 2fwbB1 GLY 136 HA3 -0.03 0.09 0.50 -0.51 4.01 4.06 2fwbB1 ALA 137 H -0.07 0.18 0.19 -0.55 8.40 8.16 2fwbB1 ALA 137 HA -0.10 0.11 0.45 -0.75 4.34 4.05 2fwbB1 ALA 137 HB3 -0.40 0.04 0.14 -0.04 1.41 1.15 2fwbB1 SER 138 H -0.09 0.16 -0.15 -0.55 8.46 7.83 2fwbB1 SER 138 HA -0.07 0.09 0.40 -0.75 4.49 4.16 2fwbB1 SER 138 HB2 -0.04 0.06 -0.00 -0.04 3.95 3.93 2fwbB1 SER 138 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.87 2fwbB1 GLY 139 H -0.04 0.31 -0.55 -0.55 8.43 7.61 2fwbB1 GLY 139 HA2 -0.02 -0.09 0.44 -0.51 4.01 3.83 2fwbB1 GLY 139 HA3 -0.02 0.51 0.18 -0.51 4.01 4.18 2fwbB1 ALA 140 H -0.03 0.37 -0.18 -0.55 8.40 8.02 2fwbB1 ALA 140 HA -0.02 0.03 0.34 -0.75 4.34 3.94 2fwbB1 ALA 140 HB3 -0.00 -0.04 0.01 -0.04 1.41 1.34 2fwbB1 LYS 141 H -0.04 0.59 -0.15 -0.55 8.42 8.27 2fwbB1 LYS 141 HA -0.03 0.10 0.24 -0.75 4.32 3.88 2fwbB1 LYS 141 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 2fwbB1 LYS 141 HB3 -0.02 0.07 0.10 -0.04 1.79 1.89 2fwbB1 LYS 141 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.20 2fwbB1 LYS 141 HG3 0.00 0.02 0.02 -0.04 1.46 1.47 2fwbB1 LYS 141 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.65 2fwbB1 LYS 141 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 2fwbB1 LYS 141 HE2 0.32 0.01 -0.05 -0.04 2.99 3.22 2fwbB1 LYS 141 HE3 0.24 0.01 -0.03 -0.04 2.99 3.17 2fwbB1 ASN 142 H -0.03 0.51 -0.22 -0.55 8.53 8.24 2fwbB1 ASN 142 HA -0.06 0.03 0.43 -0.75 4.76 4.41 2fwbB1 ASN 142 HB2 -0.02 0.06 0.17 -0.04 2.88 3.06 2fwbB1 ASN 142 HB3 -0.02 -0.02 0.00 -0.04 2.79 2.72 2fwbB1 ASN 142 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2fwbB1 ASN 142 HD22 -0.00 -0.09 -0.01 -0.04 7.74 7.60 2fwbB1 ALA 143 H -0.03 0.47 -0.35 -0.55 8.40 7.94 2fwbB1 ALA 143 HA -0.02 0.05 0.39 -0.75 4.34 4.00 2fwbB1 ALA 143 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 2fwbB1 ALA 144 H -0.07 0.40 -0.25 -0.55 8.40 7.94 2fwbB1 ALA 144 HA -0.09 0.03 0.37 -0.75 4.34 3.90 2fwbB1 ALA 144 HB3 -0.13 0.04 0.14 -0.04 1.41 1.41 2fwbB1 LEU 145 H -0.14 0.43 -0.13 -0.55 8.37 7.99 2fwbB1 LEU 145 HA -0.25 0.05 0.38 -0.75 4.35 3.78 2fwbB1 LEU 145 HB2 -0.13 0.03 0.13 -0.04 1.64 1.62 2fwbB1 LEU 145 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.37 2fwbB1 LEU 145 HG -0.39 0.06 -0.01 -0.04 1.64 1.26 2fwbB1 LEU 145 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.60 2fwbB1 LEU 145 HD23 -1.00 0.00 -0.03 -0.04 0.89 -0.18 2fwbB1 LEU 146 H -0.07 0.62 -0.24 -0.55 8.37 8.13 2fwbB1 LEU 146 HA -0.03 0.02 0.43 -0.75 4.35 4.01 2fwbB1 LEU 146 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 2fwbB1 LEU 146 HB3 -0.02 0.09 0.12 -0.04 1.64 1.78 2fwbB1 LEU 146 HG -0.00 0.01 -0.18 -0.04 1.64 1.42 2fwbB1 LEU 146 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2fwbB1 LEU 146 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2fwbB1 ALA 147 H -0.05 0.58 -0.20 -0.55 8.40 8.19 2fwbB1 ALA 147 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2fwbB1 ALA 147 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 2fwbB1 ALA 148 H -0.09 0.45 -0.34 -0.55 8.40 7.88 2fwbB1 ALA 148 HA -0.07 0.03 0.40 -0.75 4.34 3.95 2fwbB1 ALA 148 HB3 -0.14 0.04 0.06 -0.04 1.41 1.33 2fwbB1 SER 149 H -0.05 0.55 -0.15 -0.55 8.46 8.27 2fwbB1 SER 149 HA -0.01 -0.01 0.38 -0.75 4.49 4.11 2fwbB1 SER 149 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2fwbB1 SER 149 HB3 -0.02 0.00 0.09 -0.04 3.93 3.97 2fwbB1 ILE 150 H 0.01 0.35 -0.50 -0.55 8.25 7.57 2fwbB1 ILE 150 HA 0.08 0.04 0.53 -0.75 4.18 4.08 2fwbB1 ILE 150 HB 0.05 0.15 0.17 -0.04 1.89 2.23 2fwbB1 ILE 150 HG12 0.03 -0.06 0.00 -0.04 1.49 1.43 2fwbB1 ILE 150 HG13 0.02 0.16 0.00 -0.04 1.21 1.35 2fwbB1 ILE 150 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.88 2fwbB1 ILE 150 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.77 2fwbB1 LEU 151 H 0.03 0.54 -0.01 -0.55 8.37 8.38 2fwbB1 LEU 151 HA -0.16 0.06 0.38 -0.75 4.35 3.88 2fwbB1 LEU 151 HB2 -0.08 0.07 0.13 -0.04 1.64 1.71 2fwbB1 LEU 151 HB3 -0.22 -0.05 0.02 -0.04 1.64 1.35 2fwbB1 LEU 151 HG 0.01 0.15 0.06 -0.04 1.64 1.81 2fwbB1 LEU 151 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.73 2fwbB1 LEU 151 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 2fwbB1 ALA 152 H -0.01 0.50 -0.34 -0.55 8.40 8.00 2fwbB1 ALA 152 HA -0.06 0.00 0.38 -0.75 4.34 3.91 2fwbB1 ALA 152 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 2fwbB1 LEU 153 H 0.16 0.40 -0.56 -0.55 8.37 7.82 2fwbB1 LEU 153 HA 0.10 -0.01 0.36 -0.75 4.35 4.04 2fwbB1 LEU 153 HB2 0.27 0.22 0.10 -0.04 1.64 2.19 2fwbB1 LEU 153 HB3 0.09 -0.09 0.06 -0.04 1.64 1.66 2fwbB1 LEU 153 HG 0.09 0.28 0.18 -0.04 1.64 2.15 2fwbB1 LEU 153 HD13 0.03 -0.02 0.07 -0.04 0.93 0.97 2fwbB1 LEU 153 HD23 0.04 -0.04 0.03 -0.04 0.89 0.88 2fwbB1 TYR 154 H 0.26 0.39 -0.48 -0.55 8.29 7.91 2fwbB1 TYR 154 HA 0.00 0.13 0.80 -0.75 4.56 4.74 2fwbB1 TYR 154 HB2 0.00 -0.05 0.22 -0.04 3.06 3.19 2fwbB1 TYR 154 HB3 0.00 0.00 -0.03 -0.04 2.98 2.91 2fwbB1 TYR 154 HD2 0.00 -0.17 -0.02 -0.04 7.15 6.92 2fwbB1 TYR 154 HE2 0.00 0.20 -0.02 -0.04 6.85 6.99 2fwbB1 ASN 155 H -0.02 0.38 -0.26 -0.55 8.53 8.08 2fwbB1 ASN 155 HA -0.06 0.14 0.74 -0.75 4.76 4.83 2fwbB1 ASN 155 HB2 -0.28 0.17 -0.06 -0.04 2.88 2.67 2fwbB1 ASN 155 HB3 -0.16 0.00 0.11 -0.04 2.79 2.70 2fwbB1 ASN 155 HD21 -0.07 0.02 0.05 -0.04 7.03 6.99 2fwbB1 ASN 155 HD22 -0.14 0.11 0.03 -0.04 7.74 7.69 2fwbB1 PRO 156 HA 0.01 0.11 0.43 -0.51 4.44 4.47 2fwbB1 PRO 156 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 2fwbB1 PRO 156 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 2fwbB1 PRO 156 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2fwbB1 PRO 156 HG3 0.02 0.09 0.04 -0.04 2.03 2.14 2fwbB1 PRO 156 HD2 -0.00 0.10 0.15 -0.04 3.68 3.89 2fwbB1 PRO 156 HD3 0.01 0.23 -0.14 -0.04 3.65 3.71 2fwbB1 ALA 157 H -0.01 0.16 -0.14 -0.55 8.40 7.86 2fwbB1 ALA 157 HA 0.00 0.06 0.45 -0.75 4.34 4.10 2fwbB1 ALA 157 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2fwbB1 LEU 158 H -0.03 0.14 -0.14 -0.55 8.37 7.80 2fwbB1 LEU 158 HA -0.02 0.11 0.47 -0.75 4.35 4.16 2fwbB1 LEU 158 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2fwbB1 LEU 158 HB3 -0.07 0.11 0.10 -0.04 1.64 1.74 2fwbB1 LEU 158 HG -0.05 -0.04 -0.24 -0.04 1.64 1.27 2fwbB1 LEU 158 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 2fwbB1 LEU 158 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 2fwbB1 ALA 159 H -0.02 0.67 -0.02 -0.55 8.40 8.49 2fwbB1 ALA 159 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 2fwbB1 ALA 159 HB3 0.01 0.09 0.10 -0.04 1.41 1.57 2fwbB1 ALA 160 H 0.01 0.53 -0.26 -0.55 8.40 8.13 2fwbB1 ALA 160 HA 0.03 -0.02 0.46 -0.75 4.34 4.05 2fwbB1 ALA 160 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 2fwbB1 ARG 161 H 0.02 0.48 -0.06 -0.55 8.46 8.35 2fwbB1 ARG 161 HA 0.06 -0.01 0.49 -0.75 4.34 4.13 2fwbB1 ARG 161 HB2 0.01 0.12 0.22 -0.04 1.90 2.22 2fwbB1 ARG 161 HB3 0.05 -0.03 0.06 -0.04 1.80 1.84 2fwbB1 ARG 161 HG2 0.03 -0.10 0.04 -0.04 1.67 1.61 2fwbB1 ARG 161 HG3 0.02 0.19 0.07 -0.04 1.67 1.91 2fwbB1 ARG 161 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 2fwbB1 ARG 161 HD3 0.02 -0.08 -0.03 -0.04 3.22 3.09 2fwbB1 LEU 162 H 0.03 0.73 -0.07 -0.55 8.37 8.52 2fwbB1 LEU 162 HA 0.07 0.00 0.42 -0.75 4.35 4.09 2fwbB1 LEU 162 HB2 -0.03 0.05 0.04 -0.04 1.64 1.66 2fwbB1 LEU 162 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 2fwbB1 LEU 162 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 2fwbB1 LEU 162 HD13 -0.10 -0.02 0.00 -0.04 0.93 0.77 2fwbB1 LEU 162 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.66 2fwbB1 GLU 163 H 0.06 0.65 -0.08 -0.55 8.60 8.68 2fwbB1 GLU 163 HA 0.08 -0.02 0.42 -0.75 4.29 4.02 2fwbB1 GLU 163 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 2fwbB1 GLU 163 HB3 0.05 0.14 0.20 -0.04 1.99 2.34 2fwbB1 GLU 163 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.30 2fwbB1 GLU 163 HG3 0.04 -0.01 -0.27 -0.04 2.34 2.06 2fwbB1 THR 164 H 0.08 0.54 -0.25 -0.55 8.28 8.10 2fwbB1 THR 164 HA 0.05 -0.02 0.43 -0.75 4.39 4.09 2fwbB1 THR 164 HB 0.09 0.18 0.18 -0.04 4.32 4.73 2fwbB1 THR 164 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.12 2fwbB1 TRP 165 H 0.27 0.56 -0.15 -0.55 7.97 8.10 2fwbB1 TRP 165 HA 0.00 -0.01 0.42 -0.75 4.62 4.28 2fwbB1 TRP 165 HB2 0.00 0.13 0.13 -0.04 3.23 3.45 2fwbB1 TRP 165 HB3 -0.00 0.10 0.17 -0.04 3.23 3.46 2fwbB1 TRP 165 HD1 0.00 0.04 -0.03 -0.04 7.22 7.19 2fwbB1 TRP 165 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.10 2fwbB1 TRP 165 HE3 -0.00 0.08 -0.37 -0.04 7.59 7.26 2fwbB1 TRP 165 HZ2 -0.00 -0.03 -0.04 -0.04 7.44 7.33 2fwbB1 TRP 165 HZ3 -0.01 -0.01 -0.06 -0.04 7.13 7.01 2fwbB1 TRP 165 HH2 -0.01 -0.04 -0.05 -0.04 7.19 7.05 2fwbB1 ARG 166 H 0.32 0.71 -0.06 -0.55 8.46 8.88 2fwbB1 ARG 166 HA 0.26 -0.01 0.44 -0.75 4.34 4.27 2fwbB1 ARG 166 HB2 0.14 0.12 0.17 -0.04 1.90 2.29 2fwbB1 ARG 166 HB3 0.12 -0.06 -0.00 -0.04 1.80 1.82 2fwbB1 ARG 166 HG2 0.29 0.14 0.04 -0.04 1.67 2.10 2fwbB1 ARG 166 HG3 0.14 -0.03 -0.02 -0.04 1.67 1.72 2fwbB1 ARG 166 HD2 0.52 -0.03 -0.00 -0.04 3.22 3.66 2fwbB1 ARG 166 HD3 0.21 -0.01 -0.03 -0.04 3.22 3.35 2fwbB1 ALA 167 H 0.06 0.64 -0.11 -0.55 8.40 8.44 2fwbB1 ALA 167 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 2fwbB1 ALA 167 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2fwbB1 LEU 168 H -0.09 0.58 -0.21 -0.55 8.37 8.10 2fwbB1 LEU 168 HA -0.10 -0.00 0.43 -0.75 4.35 3.92 2fwbB1 LEU 168 HB2 -0.11 0.05 0.12 -0.04 1.64 1.65 2fwbB1 LEU 168 HB3 -0.30 0.13 0.15 -0.04 1.64 1.57 2fwbB1 LEU 168 HG -0.21 -0.02 -0.17 -0.04 1.64 1.20 2fwbB1 LEU 168 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 2fwbB1 LEU 168 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.66 2fwbB1 GLN 169 H -0.35 0.52 -0.15 -0.55 8.47 7.95 2fwbB1 GLN 169 HA -0.33 -0.01 0.36 -0.75 4.36 3.62 2fwbB1 GLN 169 HB2 -0.80 0.02 0.12 -0.04 2.15 1.45 2fwbB1 GLN 169 HB3 -0.21 0.16 0.20 -0.04 2.02 2.13 2fwbB1 GLN 169 HG2 -0.10 0.02 -0.27 -0.04 2.40 2.01 2fwbB1 GLN 169 HG3 -0.21 -0.05 -0.00 -0.04 2.39 2.09 2fwbB1 GLN 169 HE21 0.25 -0.05 -0.03 -0.04 6.97 7.10 2fwbB1 GLN 169 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2fwbB1 THR 170 H -0.09 0.50 -0.17 -0.55 8.28 7.98 2fwbB1 THR 170 HA -0.05 -0.00 0.42 -0.75 4.39 4.00 2fwbB1 THR 170 HB -0.03 0.11 0.18 -0.04 4.32 4.54 2fwbB1 THR 170 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2fwbB1 ALA 171 H -0.07 0.57 -0.06 -0.55 8.40 8.29 2fwbB1 ALA 171 HA -0.04 0.02 0.43 -0.75 4.34 4.00 2fwbB1 ALA 171 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.41 2fwbB1 SER 172 H -0.09 0.46 -0.41 -0.55 8.46 7.87 2fwbB1 SER 172 HA -0.06 0.03 0.53 -0.75 4.49 4.24 2fwbB1 SER 172 HB2 -0.13 0.08 0.07 -0.04 3.95 3.93 2fwbB1 SER 172 HB3 -0.09 -0.14 0.10 -0.04 3.93 3.77 2fwbB1 VAL 173 H -0.05 0.36 -0.36 -0.55 8.24 7.64 2fwbB1 VAL 173 HA -0.04 0.01 0.55 -0.75 4.13 3.89 2fwbB1 VAL 173 HB -0.03 0.07 0.14 -0.04 2.12 2.25 2fwbB1 VAL 173 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.85 2fwbB1 VAL 173 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 2fwbB1 PRO 174 HA -0.02 0.04 0.45 -0.51 4.44 4.40 2fwbB1 PRO 174 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 2fwbB1 PRO 174 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 2fwbB1 PRO 174 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.93 2fwbB1 PRO 174 HG3 -0.02 -0.03 0.06 -0.04 2.03 2.00 2fwbB1 PRO 174 HD2 -0.03 0.02 0.24 -0.04 3.68 3.87 2fwbB1 PRO 174 HD3 -0.03 0.21 0.27 -0.04 3.65 4.07 2fwbB1 ASN 175 H -0.01 0.06 0.18 -0.55 8.53 8.22 2fwbB1 ASN 175 HA -0.01 0.20 0.67 -0.75 4.76 4.86 2fwbB1 ASN 175 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.91 2fwbB1 ASN 175 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 2fwbB1 ASN 175 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 2fwbB1 ASN 175 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 2fwbB1 SER 176 H -0.01 0.13 0.03 -0.55 8.46 8.07 2fwbB1 SER 176 HA -0.01 0.21 0.72 -0.75 4.49 4.66 2fwbB1 SER 176 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2fwbB1 SER 176 HB3 -0.01 0.01 -0.15 -0.04 3.93 3.74 2fwbB1 PRO 177 HA -0.01 0.10 0.54 -0.51 4.44 4.56 2fwbB1 PRO 177 HB2 -0.01 0.05 -0.11 -0.04 2.28 2.17 2fwbB1 PRO 177 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2fwbB1 PRO 177 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 2fwbB1 PRO 177 HG3 -0.01 0.05 0.02 -0.04 2.03 2.06 2fwbB1 PRO 177 HD2 -0.01 0.08 0.21 -0.04 3.68 3.93 2fwbB1 PRO 177 HD3 -0.01 0.18 0.12 -0.04 3.65 3.91 2fwbB1 ILE 178 H -0.01 0.18 0.11 -0.55 8.25 7.98 2fwbB1 ILE 178 HA -0.01 0.09 0.61 -0.75 4.18 4.12 2fwbB1 ILE 178 HB -0.01 0.02 0.25 -0.04 1.89 2.11 2fwbB1 ILE 178 HG12 -0.01 0.02 0.05 -0.04 1.49 1.51 2fwbB1 ILE 178 HG13 -0.01 0.03 0.07 -0.04 1.21 1.25 2fwbB1 ILE 178 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.90 2fwbB1 ILE 178 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 2fwbB1 THR 179 H -0.00 0.33 0.10 -0.55 8.28 8.15 2fwbB1 THR 179 HA -0.00 0.11 0.36 -0.75 4.39 4.10 2fwbB1 THR 179 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 2fwbB1 THR 179 HG23 -0.00 0.07 -0.01 -0.04 1.22 1.23 2fwbB1 GLU 180 H -0.00 0.03 -0.63 -0.55 8.60 7.45 2fwbB1 GLU 180 HA -0.00 0.02 0.45 -0.75 4.29 4.00 2fwbB1 GLU 180 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 2fwbB1 GLU 180 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.94 2fwbB1 GLU 180 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 2fwbB1 GLU 180 HG3 -0.00 0.06 -0.29 -0.04 2.34 2.07 2fwbB1 ASP 181 H -0.00 0.11 0.12 -0.55 8.40 8.08 2fwbB1 ASP 181 HA -0.00 0.11 0.18 -0.75 4.63 4.16 2fwbB1 ASP 181 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 2fwbB1 ASP 181 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73