============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 2 0.900 11.710 -5.248 52.005 -99.200 -91.000 PHE 5 1.000 7.257 -7.737 49.758 -99.200 -91.000 TRP 17 1.040 5.452 -1.972 55.648 -99.200 -91.000 TRP6 17 1.020 3.509 -3.295 55.397 -99.200 -91.000 PHE 22 1.000 13.467 4.728 43.131 -99.200 -91.000 TYR 32 0.840 0.287 2.038 62.096 -99.200 -91.000 PHE 35 1.000 -2.000 7.935 55.936 -99.200 -91.000 PHE 36 1.000 5.591 13.938 57.050 -99.200 -91.000 TYR 41 0.840 2.487 7.643 54.335 -99.200 -91.000 TYR 56 0.840 -3.477 -11.554 54.121 -99.200 -91.000 HIS 59 0.900 -7.532 -0.104 51.540 -99.200 -91.000 TYR 60 0.840 -2.365 1.636 44.627 -99.200 -91.000 TRP 61 1.040 -3.643 8.410 51.573 -99.200 -91.000 TRP6 61 1.020 -2.110 10.206 51.798 -99.200 -91.000 PHE 77 1.000 8.104 -1.081 47.333 -99.200 -91.000 TYR 84 0.840 5.641 -12.866 51.146 -99.200 -91.000 HIS 92 0.900 -9.601 -1.948 48.338 -99.200 -91.000 PHE 98 1.000 -11.087 13.552 45.214 -99.200 -91.000 PHE 103 1.000 -6.610 4.473 53.672 -99.200 -91.000 TYR 106 0.840 -8.854 -0.183 56.627 -99.200 -91.000 PHE 107 1.000 -6.001 5.266 58.879 -99.200 -91.000 TYR 113 0.840 -5.596 14.390 54.055 -99.200 -91.000 PHE 122 1.000 11.980 8.863 39.196 -99.200 -91.000 HIS 124 0.900 15.659 17.237 36.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ff3A1 GLU 28 HA 0.01 -0.00 0.11 -0.75 4.29 3.66 2ff3A1 GLU 28 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 2ff3A1 GLU 28 HB3 -0.05 -0.04 -0.08 -0.04 1.99 1.79 2ff3A1 GLU 28 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.30 2ff3A1 GLU 28 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2ff3A1 HIS 29 H -0.22 0.17 0.08 -0.55 8.41 7.89 2ff3A1 HIS 29 HA -0.13 0.14 0.68 -0.75 4.63 4.57 2ff3A1 HIS 29 HB2 -0.45 0.06 0.14 -0.04 3.26 2.98 2ff3A1 HIS 29 HB3 -0.59 -0.07 0.14 -0.04 3.20 2.64 2ff3A1 HIS 29 HD2 -0.12 0.05 0.07 -0.04 6.97 6.92 2ff3A1 HIS 29 HE1 -0.06 0.21 0.11 -0.04 7.75 7.97 2ff3A1 PRO 30 HA 0.00 0.12 0.32 -0.51 4.44 4.38 2ff3A1 PRO 30 HB2 -0.04 -0.01 0.08 -0.04 2.28 2.27 2ff3A1 PRO 30 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 2ff3A1 PRO 30 HG2 -0.21 0.03 0.12 -0.04 2.03 1.93 2ff3A1 PRO 30 HG3 -0.12 0.09 0.13 -0.04 2.03 2.09 2ff3A1 PRO 30 HD2 -0.96 0.04 0.26 -0.04 3.68 2.97 2ff3A1 PRO 30 HD3 -0.27 0.28 0.32 -0.04 3.65 3.94 2ff3A1 GLU 31 H 0.47 0.09 -0.24 -0.55 8.60 8.38 2ff3A1 GLU 31 HA 0.24 0.11 0.38 -0.75 4.29 4.26 2ff3A1 GLU 31 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 2ff3A1 GLU 31 HB3 -0.07 0.00 -0.06 -0.04 1.99 1.83 2ff3A1 GLU 31 HG2 0.27 -0.03 0.04 -0.04 2.34 2.58 2ff3A1 GLU 31 HG3 0.30 0.11 -0.02 -0.04 2.34 2.69 2ff3A1 PHE 32 H 0.35 0.15 -0.25 -0.55 8.34 8.04 2ff3A1 PHE 32 HA -0.42 0.03 0.49 -0.75 4.62 3.96 2ff3A1 PHE 32 HB2 -0.34 0.16 0.14 -0.04 3.15 3.07 2ff3A1 PHE 32 HB3 -1.24 0.09 -0.03 -0.04 3.06 1.84 2ff3A1 PHE 32 HD2 -0.59 -0.03 -0.03 -0.04 7.28 6.58 2ff3A1 PHE 32 HE2 -0.37 0.02 -0.20 -0.04 7.38 6.79 2ff3A1 PHE 32 HZ -0.09 -0.04 -0.09 -0.04 7.32 7.06 2ff3A1 LEU 33 H 0.06 0.36 -0.22 -0.55 8.37 8.02 2ff3A1 LEU 33 HA 0.18 0.07 0.34 -0.75 4.35 4.18 2ff3A1 LEU 33 HB2 0.07 0.15 0.08 -0.04 1.64 1.90 2ff3A1 LEU 33 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.60 2ff3A1 LEU 33 HG 0.10 -0.03 -0.01 -0.04 1.64 1.66 2ff3A1 LEU 33 HD13 0.13 0.01 -0.09 -0.04 0.93 0.94 2ff3A1 LEU 33 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 2ff3A1 LYS 34 H 0.12 0.16 -0.47 -0.55 8.42 7.67 2ff3A1 LYS 34 HA 0.12 0.10 0.52 -0.75 4.32 4.31 2ff3A1 LYS 34 HB2 0.23 0.03 0.06 -0.04 1.87 2.15 2ff3A1 LYS 34 HB3 0.17 -0.08 0.05 -0.04 1.79 1.88 2ff3A1 LYS 34 HG2 0.10 0.01 -0.06 -0.04 1.46 1.46 2ff3A1 LYS 34 HG3 0.11 0.14 -0.02 -0.04 1.46 1.65 2ff3A1 LYS 34 HD2 0.10 -0.03 -0.01 -0.04 1.69 1.71 2ff3A1 LYS 34 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 2ff3A1 LYS 34 HE2 0.11 0.00 -0.10 -0.04 2.99 2.96 2ff3A1 LYS 34 HE3 0.20 -0.01 -0.07 -0.04 2.99 3.07 2ff3A1 ALA 35 H 0.09 0.35 -0.39 -0.55 8.40 7.90 2ff3A1 ALA 35 HA 0.33 -0.10 0.37 -0.75 4.34 4.19 2ff3A1 ALA 35 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 2ff3A1 GLY 36 H 0.19 0.08 0.14 -0.55 8.43 8.29 2ff3A1 GLY 36 HA2 0.24 0.01 0.20 -0.51 4.01 3.95 2ff3A1 GLY 36 HA3 0.10 0.04 0.15 -0.51 4.01 3.79 2ff3A1 LYS 37 H 0.13 0.13 -0.14 -0.55 8.42 7.98 2ff3A1 LYS 37 HA 0.13 0.15 0.52 -0.75 4.32 4.36 2ff3A1 LYS 37 HB2 0.08 -0.05 0.02 -0.04 1.87 1.88 2ff3A1 LYS 37 HB3 0.08 -0.05 -0.01 -0.04 1.79 1.77 2ff3A1 LYS 37 HG2 0.12 0.10 -0.40 -0.04 1.46 1.25 2ff3A1 LYS 37 HG3 0.10 -0.01 -0.06 -0.04 1.46 1.45 2ff3A1 LYS 37 HD2 0.10 0.15 0.01 -0.04 1.69 1.91 2ff3A1 LYS 37 HD3 0.08 -0.11 -0.01 -0.04 1.68 1.59 2ff3A1 LYS 37 HE2 0.09 -0.04 0.00 -0.04 2.99 3.01 2ff3A1 LYS 37 HE3 0.12 0.11 -0.10 -0.04 2.99 3.08 2ff3A1 GLU 38 H 0.09 0.10 -0.04 -0.55 8.60 8.21 2ff3A1 GLU 38 HA 0.05 0.19 0.64 -0.75 4.29 4.41 2ff3A1 GLU 38 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 2ff3A1 GLU 38 HB3 0.03 0.02 -0.14 -0.04 1.99 1.86 2ff3A1 GLU 38 HG2 0.04 -0.10 -0.06 -0.04 2.34 2.18 2ff3A1 GLU 38 HG3 0.02 0.12 -0.18 -0.04 2.34 2.26 2ff3A1 PRO 39 HA 0.00 0.15 0.35 -0.51 4.44 4.43 2ff3A1 PRO 39 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 2ff3A1 PRO 39 HB3 -0.02 -0.05 0.14 -0.04 2.02 2.05 2ff3A1 PRO 39 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 2ff3A1 PRO 39 HG3 -0.01 0.00 -0.04 -0.04 2.03 1.94 2ff3A1 PRO 39 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 2ff3A1 PRO 39 HD3 0.01 0.20 0.10 -0.04 3.65 3.92 2ff3A1 GLY 40 H -0.03 0.65 0.45 -0.55 8.43 8.95 2ff3A1 GLY 40 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 2ff3A1 GLY 40 HA3 -0.03 0.17 0.82 -0.51 4.01 4.45 2ff3A1 LEU 41 H -0.05 0.21 0.23 -0.55 8.37 8.22 2ff3A1 LEU 41 HA -0.14 0.27 1.11 -0.75 4.35 4.84 2ff3A1 LEU 41 HB2 -0.22 -0.00 -0.01 -0.04 1.64 1.36 2ff3A1 LEU 41 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 2ff3A1 LEU 41 HG -0.26 0.00 -0.18 -0.04 1.64 1.15 2ff3A1 LEU 41 HD13 -0.52 0.01 -0.08 -0.04 0.93 0.31 2ff3A1 LEU 41 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.39 2ff3A1 GLN 42 H -0.12 0.67 0.38 -0.55 8.47 8.85 2ff3A1 GLN 42 HA -0.19 0.16 0.93 -0.75 4.36 4.50 2ff3A1 GLN 42 HB2 -0.19 0.00 0.16 -0.04 2.15 2.08 2ff3A1 GLN 42 HB3 -1.23 -0.01 -0.01 -0.04 2.02 0.73 2ff3A1 GLN 42 HG2 -0.20 0.02 0.03 -0.04 2.40 2.22 2ff3A1 GLN 42 HG3 -0.07 0.03 -0.28 -0.04 2.39 2.03 2ff3A1 GLN 42 HE21 0.19 0.52 0.04 -0.04 6.97 7.68 2ff3A1 GLN 42 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.65 2ff3A1 ILE 43 H -0.50 0.27 0.19 -0.55 8.25 7.66 2ff3A1 ILE 43 HA -0.16 0.30 1.11 -0.75 4.18 4.67 2ff3A1 ILE 43 HB -0.79 0.00 0.05 -0.04 1.89 1.11 2ff3A1 ILE 43 HG12 -0.18 0.05 -0.11 -0.04 1.49 1.21 2ff3A1 ILE 43 HG13 -0.81 -0.06 -0.48 -0.04 1.21 -0.19 2ff3A1 ILE 43 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2ff3A1 ILE 43 HD13 -0.61 -0.00 -0.10 -0.04 0.88 0.12 2ff3A1 TRP 44 H 0.39 0.74 0.38 -0.55 7.97 8.93 2ff3A1 TRP 44 HA 0.10 0.17 0.86 -0.75 4.62 4.99 2ff3A1 TRP 44 HB2 0.02 -0.06 -0.02 -0.04 3.23 3.14 2ff3A1 TRP 44 HB3 -0.01 -0.02 -0.19 -0.04 3.23 2.97 2ff3A1 TRP 44 HD1 0.02 -0.01 -0.44 -0.04 7.22 6.75 2ff3A1 TRP 44 HE1 0.02 0.02 -0.10 -0.04 10.20 10.10 2ff3A1 TRP 44 HE3 0.04 0.12 -0.19 -0.04 7.59 7.52 2ff3A1 TRP 44 HZ2 -0.02 0.11 -0.14 -0.04 7.44 7.34 2ff3A1 TRP 44 HZ3 -0.00 -0.03 -0.19 -0.04 7.13 6.87 2ff3A1 TRP 44 HH2 -0.05 -0.01 -0.08 -0.04 7.19 7.00 2ff3A1 ARG 45 H 0.25 0.86 0.28 -0.55 8.46 9.30 2ff3A1 ARG 45 HA 0.01 0.15 1.11 -0.75 4.34 4.86 2ff3A1 ARG 45 HB2 0.13 -0.02 0.00 -0.04 1.90 1.98 2ff3A1 ARG 45 HB3 0.07 0.02 0.05 -0.04 1.80 1.90 2ff3A1 ARG 45 HG2 -0.13 0.15 -0.17 -0.04 1.67 1.48 2ff3A1 ARG 45 HG3 -0.68 0.08 0.13 -0.04 1.67 1.15 2ff3A1 ARG 45 HD2 -0.08 -0.11 0.04 -0.04 3.22 3.03 2ff3A1 ARG 45 HD3 0.06 -0.00 -0.00 -0.04 3.22 3.24 2ff3A1 VAL 46 H 0.01 0.52 0.29 -0.55 8.24 8.51 2ff3A1 VAL 46 HA 0.11 0.26 0.75 -0.75 4.13 4.50 2ff3A1 VAL 46 HB 0.03 -0.04 0.24 -0.04 2.12 2.31 2ff3A1 VAL 46 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.86 2ff3A1 VAL 46 HG23 0.25 0.02 -0.12 -0.04 0.95 1.06 2ff3A1 GLU 47 H 0.06 0.67 0.23 -0.55 8.60 9.01 2ff3A1 GLU 47 HA -0.05 0.10 0.81 -0.75 4.29 4.40 2ff3A1 GLU 47 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 2ff3A1 GLU 47 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2ff3A1 GLU 47 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 2ff3A1 GLU 47 HG3 0.02 0.03 -0.54 -0.04 2.34 1.81 2ff3A1 LYS 48 H -0.14 0.18 0.02 -0.55 8.42 7.93 2ff3A1 LYS 48 HA -0.34 -0.10 0.34 -0.75 4.32 3.46 2ff3A1 LYS 48 HB2 0.01 0.08 -0.13 -0.04 1.87 1.79 2ff3A1 LYS 48 HB3 0.02 0.05 0.15 -0.04 1.79 1.98 2ff3A1 LYS 48 HG2 -0.11 -0.01 -0.16 -0.04 1.46 1.14 2ff3A1 LYS 48 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.26 2ff3A1 LYS 48 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2ff3A1 LYS 48 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2ff3A1 LYS 48 HE2 -0.02 0.24 -0.14 -0.04 2.99 3.03 2ff3A1 LYS 48 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 2ff3A1 PHE 49 H -0.30 -0.01 -0.13 -0.55 8.34 7.35 2ff3A1 PHE 49 HA 0.02 -0.04 0.23 -0.75 4.62 4.07 2ff3A1 PHE 49 HB2 0.02 0.27 0.06 -0.04 3.15 3.46 2ff3A1 PHE 49 HB3 -0.01 0.00 0.18 -0.04 3.06 3.20 2ff3A1 PHE 49 HD2 -0.08 0.10 -0.10 -0.04 7.28 7.16 2ff3A1 PHE 49 HE2 -0.16 0.12 -0.14 -0.04 7.38 7.16 2ff3A1 PHE 49 HZ -0.40 -0.05 -0.13 -0.04 7.32 6.70 2ff3A1 ASP 50 H 0.16 0.17 -0.45 -0.55 8.40 7.73 2ff3A1 ASP 50 HA 0.28 0.16 0.82 -0.75 4.63 5.12 2ff3A1 ASP 50 HB2 0.15 0.08 -0.12 -0.04 2.71 2.78 2ff3A1 ASP 50 HB3 0.10 0.07 -0.02 -0.04 2.70 2.81 2ff3A1 LEU 51 H -0.25 0.18 0.09 -0.55 8.37 7.85 2ff3A1 LEU 51 HA -0.20 0.16 0.83 -0.75 4.35 4.40 2ff3A1 LEU 51 HB2 -0.90 -0.03 0.11 -0.04 1.64 0.78 2ff3A1 LEU 51 HB3 -0.58 0.02 -0.09 -0.04 1.64 0.96 2ff3A1 LEU 51 HG -2.08 -0.02 -0.14 -0.04 1.64 -0.63 2ff3A1 LEU 51 HD13 -1.00 0.01 -0.14 -0.04 0.93 -0.24 2ff3A1 LEU 51 HD23 -0.14 0.00 -0.21 -0.04 0.89 0.51 2ff3A1 VAL 52 H 0.12 0.64 0.21 -0.55 8.24 8.66 2ff3A1 VAL 52 HA 0.19 0.21 0.90 -0.75 4.13 4.68 2ff3A1 VAL 52 HB 0.11 -0.02 0.10 -0.04 2.12 2.27 2ff3A1 VAL 52 HG13 0.10 0.05 -0.04 -0.04 0.97 1.03 2ff3A1 VAL 52 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.82 2ff3A1 PRO 53 HA -0.02 0.11 0.59 -0.51 4.44 4.60 2ff3A1 PRO 53 HB2 0.03 0.05 -0.07 -0.04 2.28 2.26 2ff3A1 PRO 53 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 2ff3A1 PRO 53 HG2 0.11 0.01 0.08 -0.04 2.03 2.20 2ff3A1 PRO 53 HG3 0.16 0.05 0.07 -0.04 2.03 2.26 2ff3A1 PRO 53 HD2 0.18 0.08 0.27 -0.04 3.68 4.17 2ff3A1 PRO 53 HD3 0.36 0.15 0.17 -0.04 3.65 4.29 2ff3A1 VAL 54 H -0.04 0.56 0.32 -0.55 8.24 8.52 2ff3A1 VAL 54 HA 0.10 0.13 0.74 -0.75 4.13 4.35 2ff3A1 VAL 54 HB 0.03 -0.01 -0.00 -0.04 2.12 2.09 2ff3A1 VAL 54 HG13 0.06 0.05 -0.19 -0.04 0.97 0.84 2ff3A1 VAL 54 HG23 0.21 -0.03 -0.20 -0.04 0.95 0.89 2ff3A1 PRO 55 HA -0.02 0.05 0.50 -0.51 4.44 4.45 2ff3A1 PRO 55 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.21 2ff3A1 PRO 55 HB3 -0.02 0.03 0.09 -0.04 2.02 2.09 2ff3A1 PRO 55 HG2 0.03 0.04 0.07 -0.04 2.03 2.14 2ff3A1 PRO 55 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2ff3A1 PRO 55 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 2ff3A1 PRO 55 HD3 0.07 0.30 0.21 -0.04 3.65 4.19 2ff3A1 THR 56 H -0.16 0.16 0.21 -0.55 8.28 7.93 2ff3A1 THR 56 HA -1.15 0.13 0.36 -0.75 4.39 2.98 2ff3A1 THR 56 HB -0.25 -0.05 0.16 -0.04 4.32 4.14 2ff3A1 THR 56 HG23 -0.45 0.02 -0.01 -0.04 1.22 0.73 2ff3A1 ASN 57 H -0.14 0.04 -0.22 -0.55 8.53 7.66 2ff3A1 ASN 57 HA -0.12 0.14 0.51 -0.75 4.76 4.54 2ff3A1 ASN 57 HB2 -0.06 0.05 0.07 -0.04 2.88 2.89 2ff3A1 ASN 57 HB3 -0.08 -0.00 0.07 -0.04 2.79 2.73 2ff3A1 ASN 57 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 2ff3A1 ASN 57 HD22 -0.04 0.04 -0.15 -0.04 7.74 7.55 2ff3A1 LEU 58 H -0.04 0.40 -0.48 -0.55 8.37 7.70 2ff3A1 LEU 58 HA -0.07 0.20 0.72 -0.75 4.35 4.44 2ff3A1 LEU 58 HB2 -0.00 0.09 0.03 -0.04 1.64 1.71 2ff3A1 LEU 58 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.64 2ff3A1 LEU 58 HG -0.03 -0.12 -0.17 -0.04 1.64 1.28 2ff3A1 LEU 58 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2ff3A1 LEU 58 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.74 2ff3A1 TYR 59 H 0.08 0.30 -0.39 -0.55 8.29 7.73 2ff3A1 TYR 59 HA -0.24 -0.04 0.39 -0.75 4.56 3.92 2ff3A1 TYR 59 HB2 -0.08 0.17 0.13 -0.04 3.06 3.23 2ff3A1 TYR 59 HB3 -0.02 -0.03 -0.08 -0.04 2.98 2.80 2ff3A1 TYR 59 HD2 -0.13 0.00 -0.12 -0.04 7.15 6.86 2ff3A1 TYR 59 HE2 -0.17 0.25 -0.11 -0.04 6.85 6.78 2ff3A1 GLY 60 H -0.58 0.11 0.06 -0.55 8.43 7.48 2ff3A1 GLY 60 HA2 -0.76 -0.05 0.28 -0.51 4.01 2.96 2ff3A1 GLY 60 HA3 -0.20 0.24 0.63 -0.51 4.01 4.17 2ff3A1 ASP 61 H -0.42 0.40 -0.34 -0.55 8.40 7.50 2ff3A1 ASP 61 HA -0.28 0.19 0.78 -0.75 4.63 4.57 2ff3A1 ASP 61 HB2 -0.29 0.04 0.12 -0.04 2.71 2.54 2ff3A1 ASP 61 HB3 -0.26 -0.04 -0.08 -0.04 2.70 2.28 2ff3A1 PHE 62 H -0.14 0.72 0.23 -0.55 8.34 8.60 2ff3A1 PHE 62 HA -0.50 0.09 0.63 -0.75 4.62 4.09 2ff3A1 PHE 62 HB2 -0.59 0.04 0.06 -0.04 3.15 2.62 2ff3A1 PHE 62 HB3 -1.12 0.02 -0.14 -0.04 3.06 1.78 2ff3A1 PHE 62 HD2 -1.32 0.10 -0.11 -0.04 7.28 5.90 2ff3A1 PHE 62 HE2 -0.97 0.01 -0.10 -0.04 7.38 6.28 2ff3A1 PHE 62 HZ -0.14 0.02 -0.12 -0.04 7.32 7.04 2ff3A1 PHE 63 H 0.40 0.16 0.13 -0.55 8.34 8.47 2ff3A1 PHE 63 HA 0.19 0.32 0.68 -0.75 4.62 5.07 2ff3A1 PHE 63 HB2 0.33 -0.06 0.14 -0.04 3.15 3.52 2ff3A1 PHE 63 HB3 0.19 0.12 -0.02 -0.04 3.06 3.31 2ff3A1 PHE 63 HD2 0.15 0.05 -0.29 -0.04 7.28 7.15 2ff3A1 PHE 63 HE2 0.06 0.06 -0.06 -0.04 7.38 7.40 2ff3A1 PHE 63 HZ 0.04 0.01 -0.06 -0.04 7.32 7.27 2ff3A1 THR 64 H 0.35 0.69 0.34 -0.55 8.28 9.11 2ff3A1 THR 64 HA 0.45 0.07 0.52 -0.75 4.39 4.68 2ff3A1 THR 64 HB 0.07 -0.15 0.19 -0.04 4.32 4.39 2ff3A1 THR 64 HG23 0.13 0.05 -0.01 -0.04 1.22 1.35 2ff3A1 GLY 65 H 0.27 0.48 -0.18 -0.55 8.43 8.45 2ff3A1 GLY 65 HA2 0.07 0.01 0.34 -0.51 4.01 3.92 2ff3A1 GLY 65 HA3 0.07 0.05 0.15 -0.51 4.01 3.76 2ff3A1 ASP 66 H 0.32 0.34 -0.36 -0.55 8.40 8.16 2ff3A1 ASP 66 HA 0.04 0.14 0.97 -0.75 4.63 5.02 2ff3A1 ASP 66 HB2 0.28 0.06 0.07 -0.04 2.71 3.07 2ff3A1 ASP 66 HB3 -0.17 0.08 0.14 -0.04 2.70 2.71 2ff3A1 ALA 67 H -0.03 0.21 0.29 -0.55 8.40 8.33 2ff3A1 ALA 67 HA 0.37 0.31 1.09 -0.75 4.34 5.36 2ff3A1 ALA 67 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.45 2ff3A1 TYR 68 H 0.62 0.61 0.42 -0.55 8.29 9.39 2ff3A1 TYR 68 HA 0.33 0.14 1.14 -0.75 4.56 5.42 2ff3A1 TYR 68 HB2 0.57 -0.08 0.06 -0.04 3.06 3.56 2ff3A1 TYR 68 HB3 0.41 0.13 0.08 -0.04 2.98 3.57 2ff3A1 TYR 68 HD2 0.51 0.06 -0.21 -0.04 7.15 7.48 2ff3A1 TYR 68 HE2 0.29 0.11 -0.07 -0.04 6.85 7.15 2ff3A1 VAL 69 H 0.48 0.58 0.32 -0.55 8.24 9.07 2ff3A1 VAL 69 HA 0.43 0.23 1.03 -0.75 4.13 5.07 2ff3A1 VAL 69 HB 0.36 -0.07 0.06 -0.04 2.12 2.43 2ff3A1 VAL 69 HG13 0.24 0.01 -0.22 -0.04 0.97 0.95 2ff3A1 VAL 69 HG23 0.24 -0.01 -0.12 -0.04 0.95 1.02 2ff3A1 ILE 70 H 0.46 0.79 0.38 -0.55 8.25 9.33 2ff3A1 ILE 70 HA 0.26 0.30 1.14 -0.75 4.18 5.13 2ff3A1 ILE 70 HB 0.64 -0.03 0.19 -0.04 1.89 2.64 2ff3A1 ILE 70 HG12 0.63 -0.01 -0.09 -0.04 1.49 1.97 2ff3A1 ILE 70 HG13 0.34 0.05 -0.15 -0.04 1.21 1.41 2ff3A1 ILE 70 HG23 0.22 0.01 -0.16 -0.04 0.93 0.96 2ff3A1 ILE 70 HD13 0.58 -0.06 -0.27 -0.04 0.88 1.10 2ff3A1 LEU 71 H 0.18 0.66 0.34 -0.55 8.37 9.00 2ff3A1 LEU 71 HA 0.28 0.32 1.12 -0.75 4.35 5.31 2ff3A1 LEU 71 HB2 0.35 -0.03 -0.07 -0.04 1.64 1.85 2ff3A1 LEU 71 HB3 0.38 -0.04 0.13 -0.04 1.64 2.07 2ff3A1 LEU 71 HG 0.20 -0.00 -0.37 -0.04 1.64 1.43 2ff3A1 LEU 71 HD13 0.17 0.03 -0.19 -0.04 0.93 0.91 2ff3A1 LEU 71 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.85 2ff3A1 LYS 72 H 0.17 0.62 0.31 -0.55 8.42 8.97 2ff3A1 LYS 72 HA -0.16 0.24 1.11 -0.75 4.32 4.76 2ff3A1 LYS 72 HB2 -0.85 -0.04 0.05 -0.04 1.87 0.99 2ff3A1 LYS 72 HB3 -0.07 -0.05 0.19 -0.04 1.79 1.82 2ff3A1 LYS 72 HG2 -0.37 -0.05 -0.08 -0.04 1.46 0.92 2ff3A1 LYS 72 HG3 -0.14 0.02 -0.31 -0.04 1.46 0.99 2ff3A1 LYS 72 HD2 -0.36 0.15 0.01 -0.04 1.69 1.46 2ff3A1 LYS 72 HD3 -0.89 -0.04 -0.04 -0.04 1.68 0.67 2ff3A1 LYS 72 HE2 -0.12 0.06 -0.09 -0.04 2.99 2.80 2ff3A1 LYS 72 HE3 -0.18 -0.03 -0.06 -0.04 2.99 2.68 2ff3A1 THR 73 H -0.01 0.74 0.36 -0.55 8.28 8.83 2ff3A1 THR 73 HA 0.09 0.39 0.98 -0.75 4.39 5.09 2ff3A1 THR 73 HB 0.08 0.04 0.14 -0.04 4.32 4.54 2ff3A1 THR 73 HG23 0.07 -0.01 -0.40 -0.04 1.22 0.84 2ff3A1 VAL 74 H -0.06 0.59 0.30 -0.55 8.24 8.51 2ff3A1 VAL 74 HA -0.03 0.10 0.93 -0.75 4.13 4.38 2ff3A1 VAL 74 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 2ff3A1 VAL 74 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 2ff3A1 VAL 74 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 2ff3A1 GLN 75 H -0.03 0.12 0.15 -0.55 8.47 8.17 2ff3A1 GLN 75 HA -0.04 0.16 0.61 -0.75 4.36 4.34 2ff3A1 GLN 75 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 2ff3A1 GLN 75 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.02 2ff3A1 GLN 75 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 2ff3A1 GLN 75 HG3 -0.02 0.08 -0.30 -0.04 2.39 2.11 2ff3A1 GLN 75 HE21 -0.02 0.29 0.00 -0.04 6.97 7.21 2ff3A1 GLN 75 HE22 -0.02 0.27 0.04 -0.04 7.69 7.94 2ff3A1 LEU 76 H -0.05 0.67 0.28 -0.55 8.37 8.73 2ff3A1 LEU 76 HA -0.02 0.10 0.79 -0.75 4.35 4.46 2ff3A1 LEU 76 HB2 -0.05 0.28 -0.23 -0.04 1.64 1.60 2ff3A1 LEU 76 HB3 -0.03 -0.26 -0.10 -0.04 1.64 1.21 2ff3A1 LEU 76 HG -0.02 -0.05 -0.03 -0.04 1.64 1.49 2ff3A1 LEU 76 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 2ff3A1 LEU 76 HD23 -0.06 -0.00 -0.32 -0.04 0.89 0.46 2ff3A1 ARG 77 H -0.01 0.17 0.12 -0.55 8.46 8.19 2ff3A1 ARG 77 HA -0.01 0.12 0.43 -0.75 4.34 4.13 2ff3A1 ARG 77 HB2 -0.00 0.02 0.14 -0.04 1.90 2.01 2ff3A1 ARG 77 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2ff3A1 ARG 77 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.62 2ff3A1 ARG 77 HG3 -0.00 0.02 0.06 -0.04 1.67 1.71 2ff3A1 ARG 77 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2ff3A1 ARG 77 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2ff3A1 ASN 78 H -0.01 0.01 -0.28 -0.55 8.53 7.71 2ff3A1 ASN 78 HA -0.00 0.15 0.45 -0.75 4.76 4.60 2ff3A1 ASN 78 HB2 -0.01 0.05 0.14 -0.04 2.88 3.02 2ff3A1 ASN 78 HB3 -0.01 -0.00 0.06 -0.04 2.79 2.80 2ff3A1 ASN 78 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.96 2ff3A1 ASN 78 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2ff3A1 GLY 79 H -0.01 0.47 -0.67 -0.55 8.43 7.66 2ff3A1 GLY 79 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2ff3A1 GLY 79 HA3 -0.00 0.10 0.68 -0.51 4.01 4.28 2ff3A1 ASN 80 H -0.02 -0.00 -0.58 -0.55 8.53 7.38 2ff3A1 ASN 80 HA -0.02 0.14 0.42 -0.75 4.76 4.55 2ff3A1 ASN 80 HB2 -0.04 -0.08 -0.09 -0.04 2.88 2.62 2ff3A1 ASN 80 HB3 -0.04 0.04 0.13 -0.04 2.79 2.88 2ff3A1 ASN 80 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.99 2ff3A1 ASN 80 HD22 0.00 0.05 0.03 -0.04 7.74 7.77 2ff3A1 LEU 81 H -0.13 0.23 0.15 -0.55 8.37 8.08 2ff3A1 LEU 81 HA -0.16 0.18 0.97 -0.75 4.35 4.58 2ff3A1 LEU 81 HB2 -0.36 0.03 -0.00 -0.04 1.64 1.26 2ff3A1 LEU 81 HB3 -0.33 -0.01 -0.12 -0.04 1.64 1.14 2ff3A1 LEU 81 HG -0.04 -0.04 -0.30 -0.04 1.64 1.22 2ff3A1 LEU 81 HD13 0.09 0.03 -0.25 -0.04 0.93 0.76 2ff3A1 LEU 81 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.61 2ff3A1 GLN 82 H -0.19 0.66 0.28 -0.55 8.47 8.67 2ff3A1 GLN 82 HA -0.18 0.15 0.80 -0.75 4.36 4.37 2ff3A1 GLN 82 HB2 -0.06 -0.02 0.01 -0.04 2.15 2.03 2ff3A1 GLN 82 HB3 -0.06 -0.01 0.12 -0.04 2.02 2.03 2ff3A1 GLN 82 HG2 0.03 0.02 -0.36 -0.04 2.40 2.06 2ff3A1 GLN 82 HG3 0.02 0.04 -0.01 -0.04 2.39 2.39 2ff3A1 GLN 82 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.88 2ff3A1 GLN 82 HE22 0.06 0.00 -0.15 -0.04 7.69 7.56 2ff3A1 TYR 83 H 0.03 0.28 0.16 -0.55 8.29 8.20 2ff3A1 TYR 83 HA 0.07 0.33 1.05 -0.75 4.56 5.26 2ff3A1 TYR 83 HB2 0.06 -0.01 -0.04 -0.04 3.06 3.03 2ff3A1 TYR 83 HB3 0.08 -0.04 -0.12 -0.04 2.98 2.86 2ff3A1 TYR 83 HD2 0.05 -0.01 -0.16 -0.04 7.15 7.00 2ff3A1 TYR 83 HE2 0.05 0.01 -0.06 -0.04 6.85 6.80 2ff3A1 ASP 84 H 0.24 0.60 0.29 -0.55 8.40 8.98 2ff3A1 ASP 84 HA 0.22 0.18 0.95 -0.75 4.63 5.23 2ff3A1 ASP 84 HB2 0.37 -0.03 0.16 -0.04 2.71 3.17 2ff3A1 ASP 84 HB3 0.38 -0.00 -0.01 -0.04 2.70 3.02 2ff3A1 LEU 85 H 0.14 0.57 0.18 -0.55 8.37 8.72 2ff3A1 LEU 85 HA 0.29 0.29 1.03 -0.75 4.35 5.20 2ff3A1 LEU 85 HB2 0.10 0.00 0.01 -0.04 1.64 1.71 2ff3A1 LEU 85 HB3 0.17 -0.05 -0.07 -0.04 1.64 1.65 2ff3A1 LEU 85 HG 0.10 -0.03 -0.21 -0.04 1.64 1.47 2ff3A1 LEU 85 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.75 2ff3A1 LEU 85 HD23 0.11 0.01 -0.15 -0.04 0.89 0.82 2ff3A1 HIS 86 H 0.49 0.85 0.41 -0.55 8.41 9.62 2ff3A1 HIS 86 HA 0.25 0.27 1.07 -0.75 4.63 5.46 2ff3A1 HIS 86 HB2 0.46 -0.03 0.13 -0.04 3.26 3.78 2ff3A1 HIS 86 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.02 2ff3A1 HIS 86 HD2 0.44 0.19 -0.23 -0.04 6.97 7.33 2ff3A1 HIS 86 HE1 -0.40 -0.09 -0.13 -0.04 7.75 7.09 2ff3A1 TYR 87 H 0.07 0.59 0.34 -0.55 8.29 8.74 2ff3A1 TYR 87 HA 0.26 0.28 1.26 -0.75 4.56 5.61 2ff3A1 TYR 87 HB2 0.13 -0.02 -0.04 -0.04 3.06 3.10 2ff3A1 TYR 87 HB3 0.15 0.05 0.01 -0.04 2.98 3.15 2ff3A1 TYR 87 HD2 0.05 -0.01 -0.08 -0.04 7.15 7.07 2ff3A1 TYR 87 HE2 -0.00 -0.01 -0.15 -0.04 6.85 6.65 2ff3A1 TRP 88 H 0.48 0.62 0.30 -0.55 7.97 8.81 2ff3A1 TRP 88 HA -0.18 0.32 0.85 -0.75 4.62 4.86 2ff3A1 TRP 88 HB2 -0.17 -0.00 -0.07 -0.04 3.23 2.95 2ff3A1 TRP 88 HB3 0.12 -0.08 0.11 -0.04 3.23 3.34 2ff3A1 TRP 88 HD1 -0.58 -0.05 -0.18 -0.04 7.22 6.37 2ff3A1 TRP 88 HE1 -0.12 -0.07 -0.19 -0.04 10.20 9.78 2ff3A1 TRP 88 HE3 0.41 -0.10 -0.20 -0.04 7.59 7.65 2ff3A1 TRP 88 HZ2 -0.41 -0.05 -0.07 -0.04 7.44 6.86 2ff3A1 TRP 88 HZ3 0.33 0.28 -0.04 -0.04 7.13 7.66 2ff3A1 TRP 88 HH2 -0.08 -0.05 -0.16 -0.04 7.19 6.85 2ff3A1 LEU 89 H -0.78 0.66 0.39 -0.55 8.37 8.09 2ff3A1 LEU 89 HA -0.16 0.10 1.02 -0.75 4.35 4.56 2ff3A1 LEU 89 HB2 -0.31 -0.04 0.15 -0.04 1.64 1.39 2ff3A1 LEU 89 HB3 -0.17 0.06 -0.01 -0.04 1.64 1.48 2ff3A1 LEU 89 HG -0.11 0.07 -0.19 -0.04 1.64 1.38 2ff3A1 LEU 89 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2ff3A1 LEU 89 HD23 0.13 0.01 -0.20 -0.04 0.89 0.79 2ff3A1 GLY 90 H -0.19 0.43 0.28 -0.55 8.43 8.40 2ff3A1 GLY 90 HA2 -0.78 -0.06 0.62 -0.51 4.01 3.28 2ff3A1 GLY 90 HA3 -0.02 0.14 0.40 -0.51 4.01 4.03 2ff3A1 ASN 91 H -0.18 0.06 0.28 -0.55 8.53 8.14 2ff3A1 ASN 91 HA -0.12 0.08 0.38 -0.75 4.76 4.35 2ff3A1 ASN 91 HB2 -0.09 0.00 0.16 -0.04 2.88 2.91 2ff3A1 ASN 91 HB3 -0.04 -0.05 0.11 -0.04 2.79 2.77 2ff3A1 ASN 91 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 2ff3A1 ASN 91 HD22 -0.00 -0.04 -0.10 -0.04 7.74 7.56 2ff3A1 GLU 92 H -0.00 0.54 -0.15 -0.55 8.60 8.44 2ff3A1 GLU 92 HA -0.01 0.23 0.90 -0.75 4.29 4.66 2ff3A1 GLU 92 HB2 0.04 -0.07 -0.08 -0.04 2.09 1.95 2ff3A1 GLU 92 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 2ff3A1 GLU 92 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.27 2ff3A1 GLU 92 HG3 0.01 0.10 -0.19 -0.04 2.34 2.22 2ff3A1 CYS 93 H -0.03 0.47 -0.28 -0.55 8.50 8.11 2ff3A1 CYS 93 HA 0.00 0.32 0.30 -0.75 4.58 4.44 2ff3A1 CYS 93 HB2 0.00 -0.15 -0.15 -0.04 2.97 2.63 2ff3A1 CYS 93 HB3 0.02 0.05 -0.31 -0.04 2.97 2.69 2ff3A1 SER 94 H -0.03 0.10 0.20 -0.55 8.46 8.18 2ff3A1 SER 94 HA 0.01 0.27 0.61 -0.75 4.49 4.62 2ff3A1 SER 94 HB2 0.03 -0.10 0.18 -0.04 3.95 4.03 2ff3A1 SER 94 HB3 -0.00 0.18 0.16 -0.04 3.93 4.22 2ff3A1 GLN 95 H 0.09 0.23 0.18 -0.55 8.47 8.42 2ff3A1 GLN 95 HA 0.04 0.13 0.34 -0.75 4.36 4.11 2ff3A1 GLN 95 HB2 0.11 0.11 0.14 -0.04 2.15 2.46 2ff3A1 GLN 95 HB3 0.30 -0.03 0.14 -0.04 2.02 2.39 2ff3A1 GLN 95 HG2 0.24 -0.02 -0.19 -0.04 2.40 2.39 2ff3A1 GLN 95 HG3 0.09 -0.01 0.05 -0.04 2.39 2.48 2ff3A1 GLN 95 HE21 0.05 0.05 0.00 -0.04 6.97 7.04 2ff3A1 GLN 95 HE22 0.17 -0.06 0.02 -0.04 7.69 7.78 2ff3A1 ASP 96 H -0.17 0.08 -0.13 -0.55 8.40 7.64 2ff3A1 ASP 96 HA -0.28 0.15 0.49 -0.75 4.63 4.24 2ff3A1 ASP 96 HB2 -0.97 0.08 0.05 -0.04 2.71 1.82 2ff3A1 ASP 96 HB3 -2.19 0.07 0.09 -0.04 2.70 0.63 2ff3A1 GLU 97 H -0.16 0.27 -0.32 -0.55 8.60 7.84 2ff3A1 GLU 97 HA -0.13 0.05 0.48 -0.75 4.29 3.94 2ff3A1 GLU 97 HB2 -0.06 0.15 0.15 -0.04 2.09 2.28 2ff3A1 GLU 97 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 2ff3A1 GLU 97 HG2 -0.14 0.05 0.03 -0.04 2.34 2.24 2ff3A1 GLU 97 HG3 -0.20 -0.20 0.03 -0.04 2.34 1.94 2ff3A1 SER 98 H -0.03 0.45 -0.06 -0.55 8.46 8.28 2ff3A1 SER 98 HA 0.05 0.06 0.40 -0.75 4.49 4.24 2ff3A1 SER 98 HB2 0.02 0.02 -0.05 -0.04 3.95 3.90 2ff3A1 SER 98 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2ff3A1 GLY 99 H -0.02 0.56 -0.11 -0.55 8.43 8.31 2ff3A1 GLY 99 HA2 -0.03 0.05 0.43 -0.51 4.01 3.95 2ff3A1 GLY 99 HA3 -0.02 0.10 0.28 -0.51 4.01 3.86 2ff3A1 ALA 100 H -0.08 0.48 -0.24 -0.55 8.40 8.01 2ff3A1 ALA 100 HA -0.29 0.02 0.40 -0.75 4.34 3.72 2ff3A1 ALA 100 HB3 -0.13 0.01 0.07 -0.04 1.41 1.32 2ff3A1 ALA 101 H 0.02 0.55 -0.24 -0.55 8.40 8.18 2ff3A1 ALA 101 HA 0.24 -0.01 0.27 -0.75 4.34 4.08 2ff3A1 ALA 101 HB3 0.19 0.03 0.00 -0.04 1.41 1.59 2ff3A1 ALA 102 H -0.11 0.49 -0.24 -0.55 8.40 8.00 2ff3A1 ALA 102 HA -0.89 0.01 0.47 -0.75 4.34 3.18 2ff3A1 ALA 102 HB3 -0.22 0.04 0.08 -0.04 1.41 1.26 2ff3A1 ILE 103 H -0.18 0.52 -0.09 -0.55 8.25 7.95 2ff3A1 ILE 103 HA -0.12 0.03 0.42 -0.75 4.18 3.75 2ff3A1 ILE 103 HB -0.29 0.03 0.13 -0.04 1.89 1.71 2ff3A1 ILE 103 HG12 -0.10 -0.02 0.00 -0.04 1.49 1.33 2ff3A1 ILE 103 HG13 -0.12 0.11 0.06 -0.04 1.21 1.22 2ff3A1 ILE 103 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 2ff3A1 ILE 103 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.64 2ff3A1 PHE 104 H -0.21 0.80 -0.02 -0.55 8.34 8.35 2ff3A1 PHE 104 HA 0.00 -0.01 0.37 -0.75 4.62 4.23 2ff3A1 PHE 104 HB2 -0.04 0.13 0.03 -0.04 3.15 3.21 2ff3A1 PHE 104 HB3 -0.11 -0.05 -0.12 -0.04 3.06 2.74 2ff3A1 PHE 104 HD2 0.01 -0.03 -0.18 -0.04 7.28 7.04 2ff3A1 PHE 104 HE2 -0.04 -0.01 -0.24 -0.04 7.38 7.05 2ff3A1 PHE 104 HZ 0.01 0.20 -0.36 -0.04 7.32 7.13 2ff3A1 THR 105 H -0.02 0.42 -0.48 -0.55 8.28 7.64 2ff3A1 THR 105 HA 0.00 -0.01 0.37 -0.75 4.39 4.00 2ff3A1 THR 105 HB -0.26 0.23 0.17 -0.04 4.32 4.42 2ff3A1 THR 105 HG23 0.08 -0.03 -0.17 -0.04 1.22 1.06 2ff3A1 VAL 106 H -0.08 0.50 -0.04 -0.55 8.24 8.07 2ff3A1 VAL 106 HA -0.01 0.01 0.43 -0.75 4.13 3.80 2ff3A1 VAL 106 HB -0.03 0.14 0.18 -0.04 2.12 2.36 2ff3A1 VAL 106 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2ff3A1 VAL 106 HG23 -0.07 0.05 0.06 -0.04 0.95 0.95 2ff3A1 GLN 107 H 0.05 0.60 -0.15 -0.55 8.47 8.43 2ff3A1 GLN 107 HA 0.11 0.01 0.36 -0.75 4.36 4.09 2ff3A1 GLN 107 HB2 0.32 0.06 0.09 -0.04 2.15 2.57 2ff3A1 GLN 107 HB3 0.31 -0.02 -0.01 -0.04 2.02 2.25 2ff3A1 GLN 107 HG2 0.06 -0.03 -0.01 -0.04 2.40 2.37 2ff3A1 GLN 107 HG3 0.04 0.17 -0.00 -0.04 2.39 2.55 2ff3A1 GLN 107 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.80 2ff3A1 GLN 107 HE22 -0.04 -0.00 -0.06 -0.04 7.69 7.56 2ff3A1 LEU 108 H -0.03 0.65 -0.13 -0.55 8.37 8.32 2ff3A1 LEU 108 HA -0.45 0.04 0.47 -0.75 4.35 3.65 2ff3A1 LEU 108 HB2 -0.32 0.28 0.14 -0.04 1.64 1.70 2ff3A1 LEU 108 HB3 -0.20 0.01 -0.06 -0.04 1.64 1.35 2ff3A1 LEU 108 HG -0.46 0.01 -0.10 -0.04 1.64 1.05 2ff3A1 LEU 108 HD13 -1.68 0.00 -0.04 -0.04 0.93 -0.84 2ff3A1 LEU 108 HD23 -0.65 -0.02 -0.15 -0.04 0.89 0.02 2ff3A1 ASP 109 H -0.02 0.60 -0.18 -0.55 8.40 8.24 2ff3A1 ASP 109 HA -0.01 -0.03 0.36 -0.75 4.63 4.19 2ff3A1 ASP 109 HB2 0.00 0.10 0.05 -0.04 2.71 2.82 2ff3A1 ASP 109 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 2ff3A1 ASP 110 H 0.05 0.69 -0.05 -0.55 8.40 8.54 2ff3A1 ASP 110 HA 0.04 -0.03 0.43 -0.75 4.63 4.31 2ff3A1 ASP 110 HB2 0.10 0.11 0.14 -0.04 2.71 3.03 2ff3A1 ASP 110 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.69 2ff3A1 TYR 111 H 0.20 0.53 -0.25 -0.55 8.29 8.22 2ff3A1 TYR 111 HA 0.06 -0.00 0.41 -0.75 4.56 4.28 2ff3A1 TYR 111 HB2 0.28 -0.01 0.13 -0.04 3.06 3.42 2ff3A1 TYR 111 HB3 -0.03 0.12 0.17 -0.04 2.98 3.19 2ff3A1 TYR 111 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.06 2ff3A1 TYR 111 HE2 0.05 0.09 -0.06 -0.04 6.85 6.89 2ff3A1 LEU 112 H 0.03 0.39 -0.37 -0.55 8.37 7.87 2ff3A1 LEU 112 HA -0.12 0.17 0.66 -0.75 4.35 4.31 2ff3A1 LEU 112 HB2 -0.09 -0.06 0.11 -0.04 1.64 1.56 2ff3A1 LEU 112 HB3 -0.14 -0.05 0.14 -0.04 1.64 1.55 2ff3A1 LEU 112 HG -0.07 0.13 -0.06 -0.04 1.64 1.59 2ff3A1 LEU 112 HD13 -0.65 -0.05 -0.16 -0.04 0.93 0.02 2ff3A1 LEU 112 HD23 -0.28 0.04 -0.12 -0.04 0.89 0.49 2ff3A1 ASN 113 H -0.04 0.44 -0.67 -0.55 8.53 7.72 2ff3A1 ASN 113 HA -0.01 0.08 0.32 -0.75 4.76 4.39 2ff3A1 ASN 113 HB2 0.02 0.10 -0.01 -0.04 2.88 2.95 2ff3A1 ASN 113 HB3 0.00 -0.06 0.19 -0.04 2.79 2.88 2ff3A1 ASN 113 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.94 2ff3A1 ASN 113 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 2ff3A1 GLY 114 H 0.02 0.53 -0.14 -0.55 8.43 8.29 2ff3A1 GLY 114 HA2 0.03 -0.07 0.13 -0.51 4.01 3.58 2ff3A1 GLY 114 HA3 0.02 0.04 0.41 -0.51 4.01 3.97 2ff3A1 ARG 115 H 0.07 0.42 -0.39 -0.55 8.46 8.01 2ff3A1 ARG 115 HA 0.07 0.07 0.21 -0.75 4.34 3.93 2ff3A1 ARG 115 HB2 0.19 0.24 0.13 -0.04 1.90 2.41 2ff3A1 ARG 115 HB3 0.14 -0.09 0.11 -0.04 1.80 1.92 2ff3A1 ARG 115 HG2 0.05 -0.09 0.03 -0.04 1.67 1.62 2ff3A1 ARG 115 HG3 0.06 0.13 -0.05 -0.04 1.67 1.76 2ff3A1 ARG 115 HD2 0.04 -0.08 0.03 -0.04 3.22 3.17 2ff3A1 ARG 115 HD3 0.07 0.08 0.04 -0.04 3.22 3.36 2ff3A1 ALA 116 H 0.09 0.02 -0.27 -0.55 8.40 7.70 2ff3A1 ALA 116 HA 0.19 0.25 0.66 -0.75 4.34 4.68 2ff3A1 ALA 116 HB3 0.08 -0.04 -0.10 -0.04 1.41 1.31 2ff3A1 VAL 117 H 0.11 0.51 0.39 -0.55 8.24 8.69 2ff3A1 VAL 117 HA -0.04 0.16 0.89 -0.75 4.13 4.38 2ff3A1 VAL 117 HB 0.09 -0.06 0.21 -0.04 2.12 2.32 2ff3A1 VAL 117 HG13 -0.20 0.00 -0.03 -0.04 0.97 0.70 2ff3A1 VAL 117 HG23 0.05 0.03 0.04 -0.04 0.95 1.04 2ff3A1 GLN 118 H -0.14 0.17 0.13 -0.55 8.47 8.09 2ff3A1 GLN 118 HA -0.04 0.23 0.72 -0.75 4.36 4.52 2ff3A1 GLN 118 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.16 2ff3A1 GLN 118 HB3 0.11 -0.03 -0.05 -0.04 2.02 2.01 2ff3A1 GLN 118 HG2 0.03 0.01 -0.18 -0.04 2.40 2.22 2ff3A1 GLN 118 HG3 -0.00 0.08 -0.15 -0.04 2.39 2.27 2ff3A1 GLN 118 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2ff3A1 GLN 118 HE22 0.00 0.05 -0.07 -0.04 7.69 7.64 2ff3A1 HIS 119 H 0.05 0.57 0.39 -0.55 8.41 8.87 2ff3A1 HIS 119 HA -0.06 0.13 0.92 -0.75 4.63 4.87 2ff3A1 HIS 119 HB2 -0.34 -0.06 0.10 -0.04 3.26 2.92 2ff3A1 HIS 119 HB3 -0.04 -0.03 -0.04 -0.04 3.20 3.04 2ff3A1 HIS 119 HD2 -0.65 0.10 -0.23 -0.04 6.97 6.14 2ff3A1 HIS 119 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.66 2ff3A1 ARG 120 H -0.12 0.20 0.15 -0.55 8.46 8.14 2ff3A1 ARG 120 HA -1.30 0.16 0.89 -0.75 4.34 3.33 2ff3A1 ARG 120 HB2 -0.24 0.01 0.08 -0.04 1.90 1.70 2ff3A1 ARG 120 HB3 -0.19 -0.00 0.17 -0.04 1.80 1.74 2ff3A1 ARG 120 HG2 -0.25 -0.03 -0.20 -0.04 1.67 1.14 2ff3A1 ARG 120 HG3 -0.53 0.04 0.01 -0.04 1.67 1.15 2ff3A1 ARG 120 HD2 0.12 0.00 -0.02 -0.04 3.22 3.28 2ff3A1 ARG 120 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 2ff3A1 GLU 121 H -0.43 0.80 0.28 -0.55 8.60 8.70 2ff3A1 GLU 121 HA -0.18 0.16 0.91 -0.75 4.29 4.42 2ff3A1 GLU 121 HB2 -0.32 -0.02 -0.03 -0.04 2.09 1.68 2ff3A1 GLU 121 HB3 -0.34 -0.05 -0.08 -0.04 1.99 1.48 2ff3A1 GLU 121 HG2 -0.13 0.06 -0.37 -0.04 2.34 1.85 2ff3A1 GLU 121 HG3 -0.90 0.01 -0.16 -0.04 2.34 1.25 2ff3A1 VAL 122 H -0.14 0.26 0.00 -0.55 8.24 7.81 2ff3A1 VAL 122 HA -0.45 0.15 0.87 -0.75 4.13 3.95 2ff3A1 VAL 122 HB -0.07 0.00 0.04 -0.04 2.12 2.05 2ff3A1 VAL 122 HG13 -0.08 0.07 -0.09 -0.04 0.97 0.82 2ff3A1 VAL 122 HG23 -0.19 0.00 -0.11 -0.04 0.95 0.61 2ff3A1 GLN 123 H -0.75 0.55 0.22 -0.55 8.47 7.94 2ff3A1 GLN 123 HA -0.03 -0.05 0.41 -0.75 4.36 3.93 2ff3A1 GLN 123 HB2 -0.78 0.02 0.18 -0.04 2.15 1.53 2ff3A1 GLN 123 HB3 -0.36 0.03 0.22 -0.04 2.02 1.87 2ff3A1 GLN 123 HG2 -0.26 0.08 -0.24 -0.04 2.40 1.93 2ff3A1 GLN 123 HG3 -0.98 0.00 0.02 -0.04 2.39 1.40 2ff3A1 GLN 123 HE21 -0.09 -0.01 0.02 -0.04 6.97 6.86 2ff3A1 GLN 123 HE22 -0.16 0.07 -0.03 -0.04 7.69 7.53 2ff3A1 GLY 124 H 0.25 0.08 0.20 -0.55 8.43 8.41 2ff3A1 GLY 124 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 2ff3A1 GLY 124 HA3 -0.22 0.13 0.51 -0.51 4.01 3.93 2ff3A1 PHE 125 H 0.11 0.45 -0.13 -0.55 8.34 8.22 2ff3A1 PHE 125 HA 0.02 0.18 0.74 -0.75 4.62 4.80 2ff3A1 PHE 125 HB2 -0.07 -0.01 -0.02 -0.04 3.15 3.01 2ff3A1 PHE 125 HB3 -0.03 -0.05 0.16 -0.04 3.06 3.11 2ff3A1 PHE 125 HD2 -0.04 0.06 -0.12 -0.04 7.28 7.14 2ff3A1 PHE 125 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 2ff3A1 PHE 125 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 2ff3A1 GLU 126 H 0.13 -0.02 0.02 -0.55 8.60 8.18 2ff3A1 GLU 126 HA 0.05 -0.01 0.40 -0.75 4.29 3.97 2ff3A1 GLU 126 HB2 0.23 0.04 -0.01 -0.04 2.09 2.31 2ff3A1 GLU 126 HB3 0.32 -0.01 -0.02 -0.04 1.99 2.24 2ff3A1 GLU 126 HG2 0.48 0.04 -0.14 -0.04 2.34 2.68 2ff3A1 GLU 126 HG3 0.16 0.01 -0.25 -0.04 2.34 2.21 2ff3A1 SER 127 H 0.06 0.06 0.16 -0.55 8.46 8.19 2ff3A1 SER 127 HA 0.05 0.18 0.50 -0.75 4.49 4.47 2ff3A1 SER 127 HB2 0.03 -0.02 0.13 -0.04 3.95 4.05 2ff3A1 SER 127 HB3 0.05 0.15 0.15 -0.04 3.93 4.23 2ff3A1 ALA 128 H 0.02 0.20 0.16 -0.55 8.40 8.23 2ff3A1 ALA 128 HA 0.00 0.13 0.43 -0.75 4.34 4.15 2ff3A1 ALA 128 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 2ff3A1 THR 129 H -0.04 0.07 -0.15 -0.55 8.28 7.62 2ff3A1 THR 129 HA -0.14 0.15 0.35 -0.75 4.39 4.00 2ff3A1 THR 129 HB -0.05 0.08 0.01 -0.04 4.32 4.32 2ff3A1 THR 129 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2ff3A1 PHE 130 H -0.09 0.02 -0.32 -0.55 8.34 7.39 2ff3A1 PHE 130 HA -1.26 0.10 0.37 -0.75 4.62 3.08 2ff3A1 PHE 130 HB2 -0.28 -0.03 0.01 -0.04 3.15 2.80 2ff3A1 PHE 130 HB3 -0.11 0.06 0.02 -0.04 3.06 2.99 2ff3A1 PHE 130 HD2 -0.29 0.02 -0.15 -0.04 7.28 6.82 2ff3A1 PHE 130 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 2ff3A1 PHE 130 HZ -0.16 -0.00 -0.13 -0.04 7.32 6.98 2ff3A1 LEU 131 H 0.03 0.51 -0.18 -0.55 8.37 8.19 2ff3A1 LEU 131 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 2ff3A1 LEU 131 HB2 0.00 0.10 0.05 -0.04 1.64 1.75 2ff3A1 LEU 131 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 2ff3A1 LEU 131 HG 0.15 0.06 -0.13 -0.04 1.64 1.67 2ff3A1 LEU 131 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 2ff3A1 LEU 131 HD23 0.09 -0.03 -0.04 -0.04 0.89 0.87 2ff3A1 GLY 132 H -0.17 0.38 -0.42 -0.55 8.43 7.67 2ff3A1 GLY 132 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 2ff3A1 GLY 132 HA3 -0.11 0.02 0.23 -0.51 4.01 3.65 2ff3A1 TYR 133 H -0.43 0.44 -0.50 -0.55 8.29 7.24 2ff3A1 TYR 133 HA -0.30 0.04 0.32 -0.75 4.56 3.86 2ff3A1 TYR 133 HB2 -1.31 0.08 0.01 -0.04 3.06 1.79 2ff3A1 TYR 133 HB3 -0.77 -0.08 0.02 -0.04 2.98 2.11 2ff3A1 TYR 133 HD2 -0.40 -0.02 -0.09 -0.04 7.15 6.60 2ff3A1 TYR 133 HE2 -0.25 -0.05 -0.11 -0.04 6.85 6.40 2ff3A1 PHE 134 H -0.01 0.42 -0.42 -0.55 8.34 7.77 2ff3A1 PHE 134 HA -0.05 0.11 0.75 -0.75 4.62 4.67 2ff3A1 PHE 134 HB2 -0.11 -0.02 0.08 -0.04 3.15 3.05 2ff3A1 PHE 134 HB3 -0.09 0.04 -0.17 -0.04 3.06 2.79 2ff3A1 PHE 134 HD2 -0.22 0.10 -0.09 -0.04 7.28 7.03 2ff3A1 PHE 134 HE2 -0.89 -0.03 -0.13 -0.04 7.38 6.28 2ff3A1 PHE 134 HZ -0.21 -0.04 -0.11 -0.04 7.32 6.92 2ff3A1 LYS 135 H 0.01 0.21 0.07 -0.55 8.42 8.15 2ff3A1 LYS 135 HA 0.00 0.14 0.20 -0.75 4.32 3.91 2ff3A1 LYS 135 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 2ff3A1 LYS 135 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 2ff3A1 LYS 135 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 2ff3A1 LYS 135 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 2ff3A1 LYS 135 HD2 -0.02 0.04 -0.24 -0.04 1.69 1.44 2ff3A1 LYS 135 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 2ff3A1 LYS 135 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2ff3A1 LYS 135 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2ff3A1 SER 136 H 0.03 0.06 -0.24 -0.55 8.46 7.76 2ff3A1 SER 136 HA -0.01 0.18 0.82 -0.75 4.49 4.72 2ff3A1 SER 136 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 2ff3A1 SER 136 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 2ff3A1 GLY 137 H 0.03 0.38 -0.49 -0.55 8.43 7.81 2ff3A1 GLY 137 HA2 -0.02 0.02 0.36 -0.51 4.01 3.87 2ff3A1 GLY 137 HA3 -0.05 0.09 0.44 -0.51 4.01 3.98 2ff3A1 LEU 138 H -0.13 0.07 0.15 -0.55 8.37 7.92 2ff3A1 LEU 138 HA -0.33 0.15 0.63 -0.75 4.35 4.05 2ff3A1 LEU 138 HB2 -0.96 -0.02 0.10 -0.04 1.64 0.71 2ff3A1 LEU 138 HB3 -0.30 -0.05 0.16 -0.04 1.64 1.42 2ff3A1 LEU 138 HG -0.19 0.15 -0.05 -0.04 1.64 1.51 2ff3A1 LEU 138 HD13 -0.48 -0.03 -0.09 -0.04 0.93 0.28 2ff3A1 LEU 138 HD23 -0.20 -0.03 -0.27 -0.04 0.89 0.35 2ff3A1 LYS 139 H -0.23 0.70 0.37 -0.55 8.42 8.70 2ff3A1 LYS 139 HA -0.33 0.13 0.86 -0.75 4.32 4.22 2ff3A1 LYS 139 HB2 -0.12 -0.01 0.08 -0.04 1.87 1.79 2ff3A1 LYS 139 HB3 -0.15 0.10 -0.09 -0.04 1.79 1.61 2ff3A1 LYS 139 HG2 -0.12 0.04 -0.09 -0.04 1.46 1.25 2ff3A1 LYS 139 HG3 -0.17 0.05 -0.03 -0.04 1.46 1.27 2ff3A1 LYS 139 HD2 -0.15 -0.05 -0.15 -0.04 1.69 1.30 2ff3A1 LYS 139 HD3 -0.11 -0.04 -0.50 -0.04 1.68 0.99 2ff3A1 LYS 139 HE2 -0.06 0.07 -0.08 -0.04 2.99 2.87 2ff3A1 LYS 139 HE3 -0.08 0.01 -0.08 -0.04 2.99 2.80 2ff3A1 TYR 140 H -0.13 0.17 0.18 -0.55 8.29 7.96 2ff3A1 TYR 140 HA 0.02 0.27 0.98 -0.75 4.56 5.07 2ff3A1 TYR 140 HB2 0.06 -0.01 0.06 -0.04 3.06 3.14 2ff3A1 TYR 140 HB3 0.14 -0.03 0.03 -0.04 2.98 3.08 2ff3A1 TYR 140 HD2 0.06 0.08 -0.12 -0.04 7.15 7.13 2ff3A1 TYR 140 HE2 0.11 0.02 -0.06 -0.04 6.85 6.88 2ff3A1 LYS 141 H 0.15 0.72 0.33 -0.55 8.42 9.06 2ff3A1 LYS 141 HA 0.09 0.10 0.61 -0.75 4.32 4.37 2ff3A1 LYS 141 HB2 -0.00 0.05 0.03 -0.04 1.87 1.90 2ff3A1 LYS 141 HB3 -0.07 0.07 -0.08 -0.04 1.79 1.68 2ff3A1 LYS 141 HG2 -0.29 0.03 -0.45 -0.04 1.46 0.70 2ff3A1 LYS 141 HG3 -0.46 -0.10 -0.22 -0.04 1.46 0.63 2ff3A1 LYS 141 HD2 -0.55 0.00 -0.13 -0.04 1.69 0.97 2ff3A1 LYS 141 HD3 -0.28 0.02 -0.15 -0.04 1.68 1.23 2ff3A1 LYS 141 HE2 -0.49 0.05 -0.27 -0.04 2.99 2.24 2ff3A1 LYS 141 HE3 -1.46 -0.09 -0.24 -0.04 2.99 1.15 2ff3A1 LYS 142 H 0.13 0.16 0.13 -0.55 8.42 8.28 2ff3A1 LYS 142 HA 0.18 -0.03 0.55 -0.75 4.32 4.27 2ff3A1 LYS 142 HB2 0.11 0.04 0.10 -0.04 1.87 2.07 2ff3A1 LYS 142 HB3 0.10 0.01 0.08 -0.04 1.79 1.94 2ff3A1 LYS 142 HG2 0.10 -0.01 0.06 -0.04 1.46 1.57 2ff3A1 LYS 142 HG3 0.07 0.05 0.04 -0.04 1.46 1.58 2ff3A1 LYS 142 HD2 0.08 0.02 0.02 -0.04 1.69 1.77 2ff3A1 LYS 142 HD3 0.11 -0.07 -0.02 -0.04 1.68 1.66 2ff3A1 LYS 142 HE2 0.08 0.01 -0.03 -0.04 2.99 3.02 2ff3A1 LYS 142 HE3 0.06 0.04 -0.00 -0.04 2.99 3.04 2ff3A1 GLY 143 H 0.15 0.07 0.19 -0.55 8.43 8.30 2ff3A1 GLY 143 HA2 0.03 0.06 0.29 -0.51 4.01 3.88 2ff3A1 GLY 143 HA3 0.09 0.23 0.75 -0.51 4.01 4.57 2ff3A1 GLY 144 H -0.36 0.26 0.17 -0.55 8.43 7.96 2ff3A1 GLY 144 HA2 -1.07 0.03 0.25 -0.51 4.01 2.71 2ff3A1 GLY 144 HA3 -0.23 0.12 0.59 -0.51 4.01 3.98 2ff3A1 VAL 145 H -0.18 0.10 0.12 -0.55 8.24 7.73 2ff3A1 VAL 145 HA -0.12 0.08 0.64 -0.75 4.13 3.98 2ff3A1 VAL 145 HB -0.09 -0.00 0.12 -0.04 2.12 2.11 2ff3A1 VAL 145 HG13 -0.08 0.00 0.08 -0.04 0.97 0.93 2ff3A1 VAL 145 HG23 -0.05 0.04 0.06 -0.04 0.95 0.96 2ff3A1 ALA 146 H -0.06 0.10 0.17 -0.55 8.40 8.06 2ff3A1 ALA 146 HA -0.05 0.06 0.47 -0.75 4.34 4.06 2ff3A1 ALA 146 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2ff3A1 SER 147 H -0.04 0.10 0.19 -0.55 8.46 8.17 2ff3A1 SER 147 HA -0.15 -0.04 0.49 -0.75 4.49 4.04 2ff3A1 SER 147 HB2 -0.02 0.04 0.20 -0.04 3.95 4.12 2ff3A1 SER 147 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 2ff3A1 GLY 148 H -0.42 -0.01 0.18 -0.55 8.43 7.64 2ff3A1 GLY 148 HA2 -0.10 0.23 0.62 -0.51 4.01 4.25 2ff3A1 GLY 148 HA3 -0.62 -0.06 0.29 -0.51 4.01 3.11 2ff3A1 PHE 149 H -0.04 -0.14 -0.12 -0.55 8.34 7.49 2ff3A1 PHE 149 HA 0.23 0.07 0.36 -0.75 4.62 4.52 2ff3A1 PHE 149 HB2 0.04 -0.12 0.04 -0.04 3.15 3.08 2ff3A1 PHE 149 HB3 0.09 0.14 -0.20 -0.04 3.06 3.05 2ff3A1 PHE 149 HD2 0.14 0.02 0.03 -0.04 7.28 7.43 2ff3A1 PHE 149 HE2 0.10 0.00 -0.02 -0.04 7.38 7.42 2ff3A1 PHE 149 HZ 0.09 0.06 -0.05 -0.04 7.32 7.37 2ff3A1 LYS 150 H 0.29 0.13 0.16 -0.55 8.42 8.45 2ff3A1 LYS 150 HA 0.13 0.14 0.78 -0.75 4.32 4.62 2ff3A1 LYS 150 HB2 0.09 -0.04 0.12 -0.04 1.87 2.00 2ff3A1 LYS 150 HB3 0.06 0.06 -0.04 -0.04 1.79 1.83 2ff3A1 LYS 150 HG2 0.09 0.03 0.04 -0.04 1.46 1.58 2ff3A1 LYS 150 HG3 0.13 0.04 0.00 -0.04 1.46 1.58 2ff3A1 LYS 150 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 2ff3A1 LYS 150 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 2ff3A1 LYS 150 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 2ff3A1 LYS 150 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2ff3A1 HIS 151 H 0.16 0.17 0.06 -0.55 8.41 8.26 2ff3A1 HIS 151 HA -0.03 0.05 0.50 -0.75 4.63 4.39 2ff3A1 HIS 151 HB2 0.02 0.00 0.02 -0.04 3.26 3.27 2ff3A1 HIS 151 HB3 0.01 0.01 0.11 -0.04 3.20 3.30 2ff3A1 HIS 151 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.84 2ff3A1 HIS 151 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2ff3A1 VAL 152 H -0.30 0.18 0.09 -0.55 8.24 7.66 2ff3A1 VAL 152 HA -0.18 0.21 0.55 -0.75 4.13 3.95 2ff3A1 VAL 152 HB -0.19 -0.01 0.10 -0.04 2.12 1.97 2ff3A1 VAL 152 HG13 -0.11 0.01 0.03 -0.04 0.97 0.86 2ff3A1 VAL 152 HG23 -0.11 0.03 -0.05 -0.04 0.95 0.79