============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 14 0.840 -5.855 53.701 36.505 -99.200 -91.000 PHE 24 1.000 -1.177 46.406 48.742 -99.200 -91.000 PHE 27 1.000 -1.300 37.456 46.548 -99.200 -91.000 TYR 35 0.840 2.145 31.989 49.581 -99.200 -91.000 PHE 37 1.000 3.323 35.349 44.328 -99.200 -91.000 TYR 39 0.840 -1.789 42.078 40.742 -99.200 -91.000 PHE 51 1.000 6.339 51.986 32.269 -99.200 -91.000 HIS 62 0.900 6.466 50.611 24.158 -99.200 -91.000 PHE 63 1.000 2.930 56.187 24.566 -99.200 -91.000 PHE 67 1.000 7.682 53.816 14.843 -99.200 -91.000 PHE 73 1.000 7.162 43.800 18.953 -99.200 -91.000 HIS 79 0.900 5.749 51.907 27.662 -99.200 -91.000 PHE 105 1.000 10.273 39.383 35.717 -99.200 -91.000 TYR 107 0.840 10.278 42.195 29.438 -99.200 -91.000 TYR 131 0.840 10.263 34.623 52.292 -99.200 -91.000 TYR 138 0.840 1.504 31.890 32.223 -99.200 -91.000 TRP 154 1.040 12.502 44.322 56.696 -99.200 -91.000 TRP6 154 1.020 12.500 46.424 55.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3mA1 VAL 6 HA -0.01 -0.08 0.19 -0.75 4.13 3.48 2b3mA1 VAL 6 HB -0.01 -0.00 0.01 -0.04 2.12 2.08 2b3mA1 VAL 6 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 2b3mA1 VAL 6 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2b3mA1 LYS 7 H -0.01 0.14 0.05 -0.55 8.42 8.05 2b3mA1 LYS 7 HA -0.01 0.18 0.78 -0.75 4.32 4.51 2b3mA1 LYS 7 HB2 -0.01 -0.01 0.22 -0.04 1.87 2.02 2b3mA1 LYS 7 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 2b3mA1 LYS 7 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 2b3mA1 LYS 7 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.46 2b3mA1 LYS 7 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2b3mA1 LYS 7 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2b3mA1 LYS 7 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2b3mA1 LYS 7 HE3 -0.00 0.03 0.00 -0.04 2.99 2.97 2b3mA1 MET 8 H -0.01 0.33 0.15 -0.55 8.47 8.39 2b3mA1 MET 8 HA -0.02 0.07 0.25 -0.75 4.52 4.07 2b3mA1 MET 8 HB2 -0.02 0.11 0.09 -0.04 2.15 2.29 2b3mA1 MET 8 HB3 -0.02 0.00 0.13 -0.04 2.03 2.10 2b3mA1 MET 8 HG2 -0.03 0.07 -0.02 -0.04 2.63 2.60 2b3mA1 MET 8 HG3 -0.03 -0.03 -0.23 -0.04 2.56 2.22 2b3mA1 MET 8 HE3 -0.03 0.03 -0.01 -0.04 2.10 2.04 2b3mA1 MET 9 H -0.02 0.13 -0.08 -0.55 8.47 7.95 2b3mA1 MET 9 HA -0.02 0.10 0.41 -0.75 4.52 4.26 2b3mA1 MET 9 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 2b3mA1 MET 9 HB3 -0.01 0.06 -0.00 -0.04 2.03 2.03 2b3mA1 MET 9 HG2 -0.02 0.05 0.03 -0.04 2.63 2.65 2b3mA1 MET 9 HG3 -0.02 0.04 0.04 -0.04 2.56 2.58 2b3mA1 MET 9 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.02 2b3mA1 SER 10 H -0.01 0.11 -0.24 -0.55 8.46 7.77 2b3mA1 SER 10 HA -0.00 0.08 0.51 -0.75 4.49 4.33 2b3mA1 SER 10 HB2 -0.01 0.10 0.11 -0.04 3.95 4.12 2b3mA1 SER 10 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 2b3mA1 LEU 11 H -0.01 0.45 -0.09 -0.55 8.37 8.17 2b3mA1 LEU 11 HA -0.01 0.04 0.46 -0.75 4.35 4.09 2b3mA1 LEU 11 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 2b3mA1 LEU 11 HB3 -0.02 0.08 0.13 -0.04 1.64 1.79 2b3mA1 LEU 11 HG -0.02 -0.01 -0.22 -0.04 1.64 1.35 2b3mA1 LEU 11 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2b3mA1 LEU 11 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 2b3mA1 LEU 12 H -0.02 0.68 -0.06 -0.55 8.37 8.43 2b3mA1 LEU 12 HA -0.03 0.01 0.37 -0.75 4.35 3.94 2b3mA1 LEU 12 HB2 -0.03 0.04 0.10 -0.04 1.64 1.70 2b3mA1 LEU 12 HB3 -0.02 0.09 0.13 -0.04 1.64 1.80 2b3mA1 LEU 12 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 2b3mA1 LEU 12 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2b3mA1 LEU 12 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 2b3mA1 GLU 13 H -0.01 0.43 -0.25 -0.55 8.60 8.22 2b3mA1 GLU 13 HA 0.01 0.02 0.43 -0.75 4.29 3.99 2b3mA1 GLU 13 HB2 -0.00 0.13 0.17 -0.04 2.09 2.35 2b3mA1 GLU 13 HB3 0.00 0.08 0.16 -0.04 1.99 2.19 2b3mA1 GLU 13 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2b3mA1 GLU 13 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 2b3mA1 GLU 14 H 0.00 0.57 -0.10 -0.55 8.60 8.52 2b3mA1 GLU 14 HA 0.01 0.02 0.47 -0.75 4.29 4.04 2b3mA1 GLU 14 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2b3mA1 GLU 14 HB3 0.00 0.10 0.20 -0.04 1.99 2.25 2b3mA1 GLU 14 HG2 0.01 -0.04 -0.18 -0.04 2.34 2.10 2b3mA1 GLU 14 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2b3mA1 MET 15 H 0.01 0.67 -0.10 -0.55 8.47 8.50 2b3mA1 MET 15 HA 0.03 -0.02 0.39 -0.75 4.52 4.17 2b3mA1 MET 15 HB2 -0.01 0.10 0.11 -0.04 2.15 2.31 2b3mA1 MET 15 HB3 -0.01 -0.07 0.01 -0.04 2.03 1.93 2b3mA1 MET 15 HG2 -0.00 0.17 0.04 -0.04 2.63 2.80 2b3mA1 MET 15 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.46 2b3mA1 MET 15 HE3 0.03 -0.02 0.00 -0.04 2.10 2.07 2b3mA1 LYS 16 H 0.02 0.63 -0.19 -0.55 8.42 8.32 2b3mA1 LYS 16 HA 0.10 -0.04 0.44 -0.75 4.32 4.07 2b3mA1 LYS 16 HB2 0.02 0.24 0.17 -0.04 1.87 2.27 2b3mA1 LYS 16 HB3 0.04 0.09 0.10 -0.04 1.79 1.98 2b3mA1 LYS 16 HG2 0.08 -0.05 -0.06 -0.04 1.46 1.38 2b3mA1 LYS 16 HG3 0.07 -0.05 0.02 -0.04 1.46 1.45 2b3mA1 LYS 16 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2b3mA1 LYS 16 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 2b3mA1 LYS 16 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 2b3mA1 LYS 16 HE3 0.00 0.08 -0.13 -0.04 2.99 2.90 2b3mA1 GLY 17 H 0.04 0.50 -0.16 -0.55 8.43 8.26 2b3mA1 GLY 17 HA2 0.04 -0.00 0.42 -0.51 4.01 3.96 2b3mA1 GLY 17 HA3 0.03 0.11 0.31 -0.51 4.01 3.96 2b3mA1 ILE 18 H 0.05 0.48 -0.06 -0.55 8.25 8.17 2b3mA1 ILE 18 HA 0.04 0.05 0.46 -0.75 4.18 3.97 2b3mA1 ILE 18 HB 0.06 0.07 0.15 -0.04 1.89 2.12 2b3mA1 ILE 18 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 2b3mA1 ILE 18 HG13 0.03 0.02 0.05 -0.04 1.21 1.27 2b3mA1 ILE 18 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2b3mA1 ILE 18 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.80 2b3mA1 TYR 19 H 0.18 0.80 -0.07 -0.55 8.29 8.65 2b3mA1 TYR 19 HA 0.02 -0.00 0.40 -0.75 4.56 4.22 2b3mA1 TYR 19 HB2 0.02 0.08 0.09 -0.04 3.06 3.21 2b3mA1 TYR 19 HB3 0.01 0.15 0.17 -0.04 2.98 3.27 2b3mA1 TYR 19 HD2 0.02 0.05 -0.13 -0.04 7.15 7.05 2b3mA1 TYR 19 HE2 0.03 0.04 -0.36 -0.04 6.85 6.52 2b3mA1 SER 20 H 0.10 0.63 -0.16 -0.55 8.46 8.49 2b3mA1 SER 20 HA -0.16 0.00 0.41 -0.75 4.49 3.98 2b3mA1 SER 20 HB2 0.06 0.13 0.11 -0.04 3.95 4.21 2b3mA1 SER 20 HB3 0.03 -0.03 0.14 -0.04 3.93 4.02 2b3mA1 LYS 21 H -0.00 0.52 -0.19 -0.55 8.42 8.19 2b3mA1 LYS 21 HA -0.02 0.07 0.54 -0.75 4.32 4.16 2b3mA1 LYS 21 HB2 0.01 0.13 0.16 -0.04 1.87 2.12 2b3mA1 LYS 21 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 2b3mA1 LYS 21 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2b3mA1 LYS 21 HG3 0.01 0.19 0.10 -0.04 1.46 1.73 2b3mA1 LYS 21 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2b3mA1 LYS 21 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2b3mA1 LYS 21 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2b3mA1 LYS 21 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2b3mA1 LYS 22 H -0.06 0.32 -0.36 -0.55 8.42 7.77 2b3mA1 LYS 22 HA -0.03 0.16 0.74 -0.75 4.32 4.43 2b3mA1 LYS 22 HB2 -0.02 0.05 0.13 -0.04 1.87 1.98 2b3mA1 LYS 22 HB3 -0.01 -0.12 0.19 -0.04 1.79 1.81 2b3mA1 LYS 22 HG2 0.01 0.16 -0.02 -0.04 1.46 1.58 2b3mA1 LYS 22 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.37 2b3mA1 LYS 22 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 2b3mA1 LYS 22 HD3 0.00 0.10 -0.05 -0.04 1.68 1.68 2b3mA1 LYS 22 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2b3mA1 LYS 22 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2b3mA1 GLY 23 H -0.11 0.34 -0.43 -0.55 8.43 7.68 2b3mA1 GLY 23 HA2 -0.09 0.08 0.26 -0.51 4.01 3.75 2b3mA1 GLY 23 HA3 -0.09 0.04 0.64 -0.51 4.01 4.08 2b3mA1 GLY 24 H -0.45 0.47 0.00 -0.55 8.43 7.91 2b3mA1 GLY 24 HA2 -0.44 -0.02 0.45 -0.51 4.01 3.48 2b3mA1 GLY 24 HA3 -1.90 0.00 0.12 -0.51 4.01 1.73 2b3mA1 LYS 25 H -0.03 0.14 0.12 -0.55 8.42 8.10 2b3mA1 LYS 25 HA -0.01 0.17 0.79 -0.75 4.32 4.52 2b3mA1 LYS 25 HB2 0.05 -0.02 0.18 -0.04 1.87 2.04 2b3mA1 LYS 25 HB3 0.02 0.07 0.03 -0.04 1.79 1.86 2b3mA1 LYS 25 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.40 2b3mA1 LYS 25 HG3 -0.01 -0.10 0.09 -0.04 1.46 1.41 2b3mA1 LYS 25 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2b3mA1 LYS 25 HD3 -0.03 0.06 -0.07 -0.04 1.68 1.61 2b3mA1 LYS 25 HE2 -0.06 0.24 -0.06 -0.04 2.99 3.07 2b3mA1 LYS 25 HE3 -0.03 -0.08 -0.02 -0.04 2.99 2.82 2b3mA1 VAL 26 H 0.09 0.19 0.05 -0.55 8.24 8.02 2b3mA1 VAL 26 HA 0.22 0.05 0.58 -0.75 4.13 4.23 2b3mA1 VAL 26 HB 0.09 0.00 0.10 -0.04 2.12 2.28 2b3mA1 VAL 26 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 2b3mA1 VAL 26 HG23 0.21 -0.00 -0.05 -0.04 0.95 1.07 2b3mA1 LYS 27 H 0.12 0.14 0.16 -0.55 8.42 8.29 2b3mA1 LYS 27 HA 0.08 0.15 0.69 -0.75 4.32 4.50 2b3mA1 LYS 27 HB2 0.17 -0.07 0.16 -0.04 1.87 2.08 2b3mA1 LYS 27 HB3 0.20 0.11 -0.01 -0.04 1.79 2.06 2b3mA1 LYS 27 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.37 2b3mA1 LYS 27 HG3 0.07 -0.06 0.04 -0.04 1.46 1.48 2b3mA1 LYS 27 HD2 -0.22 -0.03 0.04 -0.04 1.69 1.44 2b3mA1 LYS 27 HD3 0.10 0.07 0.05 -0.04 1.68 1.87 2b3mA1 LYS 27 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.95 2b3mA1 LYS 27 HE3 -0.13 -0.02 0.20 -0.04 2.99 3.00 2b3mA1 PRO 28 HA 0.09 -0.00 0.42 -0.51 4.44 4.44 2b3mA1 PRO 28 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 2b3mA1 PRO 28 HB3 0.05 0.01 0.04 -0.04 2.02 2.07 2b3mA1 PRO 28 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2b3mA1 PRO 28 HG3 0.04 0.03 0.06 -0.04 2.03 2.13 2b3mA1 PRO 28 HD2 0.06 0.07 0.23 -0.04 3.68 4.00 2b3mA1 PRO 28 HD3 0.06 0.37 0.35 -0.04 3.65 4.38 2b3mA1 PHE 29 H 0.17 0.10 0.10 -0.55 8.34 8.15 2b3mA1 PHE 29 HA -0.04 0.19 0.71 -0.75 4.62 4.73 2b3mA1 PHE 29 HB2 -0.03 0.00 0.06 -0.04 3.15 3.15 2b3mA1 PHE 29 HB3 -0.03 -0.05 0.20 -0.04 3.06 3.13 2b3mA1 PHE 29 HD2 -0.07 -0.03 -0.06 -0.04 7.28 7.08 2b3mA1 PHE 29 HE2 -0.11 -0.01 -0.09 -0.04 7.38 7.13 2b3mA1 PHE 29 HZ -0.12 0.21 -0.14 -0.04 7.32 7.23 2b3mA1 GLU 30 H -0.33 0.34 0.08 -0.55 8.60 8.15 2b3mA1 GLU 30 HA -0.15 0.11 0.93 -0.75 4.29 4.43 2b3mA1 GLU 30 HB2 -0.11 0.01 0.03 -0.04 2.09 1.98 2b3mA1 GLU 30 HB3 -0.08 0.09 -0.05 -0.04 1.99 1.90 2b3mA1 GLU 30 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.19 2b3mA1 GLU 30 HG3 -0.02 -0.10 -0.42 -0.04 2.34 1.76 2b3mA1 LYS 31 H -0.19 0.05 0.11 -0.55 8.42 7.84 2b3mA1 LYS 31 HA -0.48 0.15 0.51 -0.75 4.32 3.74 2b3mA1 LYS 31 HB2 -0.09 -0.13 0.11 -0.04 1.87 1.71 2b3mA1 LYS 31 HB3 -0.12 0.18 0.01 -0.04 1.79 1.82 2b3mA1 LYS 31 HG2 -0.14 -0.11 0.02 -0.04 1.46 1.19 2b3mA1 LYS 31 HG3 -0.05 -0.09 0.02 -0.04 1.46 1.30 2b3mA1 LYS 31 HD2 -0.21 0.22 -0.29 -0.04 1.69 1.38 2b3mA1 LYS 31 HD3 -0.32 -0.06 -0.05 -0.04 1.68 1.21 2b3mA1 LYS 31 HE2 0.07 -0.18 0.02 -0.04 2.99 2.87 2b3mA1 LYS 31 HE3 -0.03 -0.22 0.05 -0.04 2.99 2.75 2b3mA1 PHE 32 H -0.36 0.73 0.32 -0.55 8.34 8.48 2b3mA1 PHE 32 HA -0.01 -0.00 0.60 -0.75 4.62 4.45 2b3mA1 PHE 32 HB2 -0.02 0.03 0.03 -0.04 3.15 3.15 2b3mA1 PHE 32 HB3 0.13 -0.01 0.10 -0.04 3.06 3.24 2b3mA1 PHE 32 HD2 -0.11 -0.03 -0.10 -0.04 7.28 7.00 2b3mA1 PHE 32 HE2 -0.11 0.06 0.01 -0.04 7.38 7.29 2b3mA1 PHE 32 HZ 0.19 -0.06 -0.07 -0.04 7.32 7.33 2b3mA1 GLU 33 H 0.22 0.07 0.18 -0.55 8.60 8.53 2b3mA1 GLU 33 HA 0.09 0.21 0.81 -0.75 4.29 4.64 2b3mA1 GLU 33 HB2 0.08 -0.02 0.07 -0.04 2.09 2.18 2b3mA1 GLU 33 HB3 0.06 -0.09 0.13 -0.04 1.99 2.05 2b3mA1 GLU 33 HG2 0.04 0.03 -0.07 -0.04 2.34 2.30 2b3mA1 GLU 33 HG3 0.08 0.07 -0.16 -0.04 2.34 2.28 2b3mA1 GLY 34 H 0.08 0.06 0.12 -0.55 8.43 8.14 2b3mA1 GLY 34 HA2 0.09 -0.04 0.33 -0.51 4.01 3.88 2b3mA1 GLY 34 HA3 0.21 0.20 0.60 -0.51 4.01 4.50 2b3mA1 GLU 35 H 0.10 0.10 0.12 -0.55 8.60 8.38 2b3mA1 GLU 35 HA 0.00 0.10 0.74 -0.75 4.29 4.37 2b3mA1 GLU 35 HB2 0.07 -0.04 0.10 -0.04 2.09 2.18 2b3mA1 GLU 35 HB3 0.04 0.12 -0.02 -0.04 1.99 2.09 2b3mA1 GLU 35 HG2 0.04 -0.08 -0.01 -0.04 2.34 2.25 2b3mA1 GLU 35 HG3 0.04 -0.00 0.02 -0.04 2.34 2.35 2b3mA1 LEU 36 H -0.13 0.14 0.12 -0.55 8.37 7.95 2b3mA1 LEU 36 HA -0.55 0.06 0.54 -0.75 4.35 3.65 2b3mA1 LEU 36 HB2 -0.20 -0.02 0.11 -0.04 1.64 1.49 2b3mA1 LEU 36 HB3 -0.23 -0.03 -0.09 -0.04 1.64 1.25 2b3mA1 LEU 36 HG -0.50 0.06 -0.01 -0.04 1.64 1.15 2b3mA1 LEU 36 HD13 -0.66 0.01 -0.07 -0.04 0.93 0.17 2b3mA1 LEU 36 HD23 -0.81 -0.01 -0.05 -0.04 0.89 -0.03 2b3mA1 LYS 37 H 0.10 0.28 0.21 -0.55 8.42 8.45 2b3mA1 LYS 37 HA 0.14 0.04 0.34 -0.75 4.32 4.09 2b3mA1 LYS 37 HB2 0.07 -0.07 0.11 -0.04 1.87 1.95 2b3mA1 LYS 37 HB3 0.09 0.15 -0.41 -0.04 1.79 1.58 2b3mA1 LYS 37 HG2 0.10 0.31 -0.39 -0.04 1.46 1.44 2b3mA1 LYS 37 HG3 0.08 -0.04 -0.11 -0.04 1.46 1.35 2b3mA1 LYS 37 HD2 0.17 0.24 -0.21 -0.04 1.69 1.85 2b3mA1 LYS 37 HD3 0.24 -0.18 -0.15 -0.04 1.68 1.55 2b3mA1 LYS 37 HE2 0.08 0.06 -0.12 -0.04 2.99 2.97 2b3mA1 LYS 37 HE3 0.10 -0.05 -0.06 -0.04 2.99 2.94 2b3mA1 GLU 38 H 0.07 0.13 0.07 -0.55 8.60 8.32 2b3mA1 GLU 38 HA 0.09 0.03 0.36 -0.75 4.29 4.01 2b3mA1 GLU 38 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 2b3mA1 GLU 38 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 2b3mA1 GLU 38 HG2 0.03 0.04 -0.11 -0.04 2.34 2.26 2b3mA1 GLU 38 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 2b3mA1 GLY 39 H 0.10 0.69 0.38 -0.55 8.43 9.05 2b3mA1 GLY 39 HA2 0.05 -0.00 0.36 -0.51 4.01 3.90 2b3mA1 GLY 39 HA3 0.05 0.11 0.64 -0.51 4.01 4.30 2b3mA1 TYR 40 H 0.23 0.42 -0.02 -0.55 8.29 8.37 2b3mA1 TYR 40 HA 0.04 0.06 0.50 -0.75 4.56 4.41 2b3mA1 TYR 40 HB2 0.06 0.03 0.18 -0.04 3.06 3.29 2b3mA1 TYR 40 HB3 0.10 -0.10 0.22 -0.04 2.98 3.16 2b3mA1 TYR 40 HD2 0.12 0.01 -0.19 -0.04 7.15 7.05 2b3mA1 TYR 40 HE2 -0.05 -0.01 -0.17 -0.04 6.85 6.59 2b3mA1 ARG 41 H -0.41 0.18 0.28 -0.55 8.46 7.95 2b3mA1 ARG 41 HA -0.11 0.27 1.07 -0.75 4.34 4.81 2b3mA1 ARG 41 HB2 -0.19 -0.05 0.13 -0.04 1.90 1.75 2b3mA1 ARG 41 HB3 -0.18 0.02 0.08 -0.04 1.80 1.68 2b3mA1 ARG 41 HG2 -0.08 -0.02 -0.01 -0.04 1.67 1.52 2b3mA1 ARG 41 HG3 -0.07 0.22 -0.03 -0.04 1.67 1.74 2b3mA1 ARG 41 HD2 -0.08 -0.03 0.02 -0.04 3.22 3.09 2b3mA1 ARG 41 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 2b3mA1 PHE 42 H -0.49 0.59 0.38 -0.55 8.34 8.26 2b3mA1 PHE 42 HA -0.44 0.14 0.74 -0.75 4.62 4.31 2b3mA1 PHE 42 HB2 -1.15 0.05 0.07 -0.04 3.15 2.07 2b3mA1 PHE 42 HB3 -0.48 0.10 -0.17 -0.04 3.06 2.47 2b3mA1 PHE 42 HD2 0.12 0.04 -0.37 -0.04 7.28 7.03 2b3mA1 PHE 42 HE2 0.13 -0.05 -0.27 -0.04 7.38 7.15 2b3mA1 PHE 42 HZ 0.10 -0.05 -0.20 -0.04 7.32 7.12 2b3mA1 GLU 43 H -0.14 0.31 0.25 -0.55 8.60 8.48 2b3mA1 GLU 43 HA 0.04 0.29 0.81 -0.75 4.29 4.67 2b3mA1 GLU 43 HB2 -0.00 0.07 0.19 -0.04 2.09 2.31 2b3mA1 GLU 43 HB3 -0.08 -0.01 -0.13 -0.04 1.99 1.72 2b3mA1 GLU 43 HG2 -0.04 -0.03 -0.02 -0.04 2.34 2.22 2b3mA1 GLU 43 HG3 0.04 0.01 -0.20 -0.04 2.34 2.14 2b3mA1 TYR 44 H 0.21 0.55 0.36 -0.55 8.29 8.86 2b3mA1 TYR 44 HA 0.18 0.13 0.78 -0.75 4.56 4.89 2b3mA1 TYR 44 HB2 0.40 0.12 -0.17 -0.04 3.06 3.36 2b3mA1 TYR 44 HB3 0.23 -0.09 0.01 -0.04 2.98 3.09 2b3mA1 TYR 44 HD2 0.11 -0.01 -0.06 -0.04 7.15 7.14 2b3mA1 TYR 44 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.77 2b3mA1 GLU 45 H -0.39 0.29 0.23 -0.55 8.60 8.18 2b3mA1 GLU 45 HA -0.16 0.29 1.06 -0.75 4.29 4.72 2b3mA1 GLU 45 HB2 -0.07 0.04 -0.05 -0.04 2.09 1.97 2b3mA1 GLU 45 HB3 -0.05 -0.05 -0.14 -0.04 1.99 1.71 2b3mA1 GLU 45 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.19 2b3mA1 GLU 45 HG3 -0.11 0.01 -0.17 -0.04 2.34 2.03 2b3mA1 LYS 46 H -0.12 0.61 0.35 -0.55 8.42 8.70 2b3mA1 LYS 46 HA -0.12 0.09 0.70 -0.75 4.32 4.24 2b3mA1 LYS 46 HB2 -0.23 0.04 -0.25 -0.04 1.87 1.39 2b3mA1 LYS 46 HB3 -0.03 -0.05 -0.03 -0.04 1.79 1.64 2b3mA1 LYS 46 HG2 0.03 0.19 0.00 -0.04 1.46 1.64 2b3mA1 LYS 46 HG3 -0.00 0.01 0.14 -0.04 1.46 1.56 2b3mA1 LYS 46 HD2 0.14 0.01 -0.02 -0.04 1.69 1.78 2b3mA1 LYS 46 HD3 0.10 -0.07 -0.04 -0.04 1.68 1.63 2b3mA1 LYS 46 HE2 0.13 0.16 0.12 -0.04 2.99 3.37 2b3mA1 LYS 46 HE3 0.13 -0.06 0.04 -0.04 2.99 3.06 2b3mA1 LYS 47 H -0.03 0.15 0.16 -0.55 8.42 8.15 2b3mA1 LYS 47 HA -0.02 0.19 0.71 -0.75 4.32 4.44 2b3mA1 LYS 47 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2b3mA1 LYS 47 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2b3mA1 LYS 47 HG2 -0.02 -0.12 -0.29 -0.04 1.46 0.99 2b3mA1 LYS 47 HG3 -0.02 0.16 -0.30 -0.04 1.46 1.26 2b3mA1 LYS 47 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 2b3mA1 LYS 47 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2b3mA1 LYS 47 HE2 -0.02 -0.06 0.05 -0.04 2.99 2.92 2b3mA1 LYS 47 HE3 -0.02 0.12 0.05 -0.04 2.99 3.10 2b3mA1 LEU 48 H -0.02 0.65 0.16 -0.55 8.37 8.62 2b3mA1 LEU 48 HA 0.01 0.12 0.96 -0.75 4.35 4.69 2b3mA1 LEU 48 HB2 -0.04 0.05 0.16 -0.04 1.64 1.77 2b3mA1 LEU 48 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 2b3mA1 LEU 48 HG -0.01 0.09 -0.28 -0.04 1.64 1.40 2b3mA1 LEU 48 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2b3mA1 LEU 48 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2b3mA1 CYS 49 H 0.01 0.13 0.07 -0.55 8.50 8.16 2b3mA1 CYS 49 HA -0.02 0.17 0.75 -0.75 4.58 4.72 2b3mA1 CYS 49 HB2 -0.03 -0.05 -0.01 -0.04 2.97 2.84 2b3mA1 CYS 49 HB3 -0.03 -0.03 0.16 -0.04 2.97 3.03 2b3mA1 GLU 50 H -0.01 0.27 0.16 -0.55 8.60 8.47 2b3mA1 GLU 50 HA -0.01 0.09 0.35 -0.75 4.29 3.97 2b3mA1 GLU 50 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 2b3mA1 GLU 50 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 2b3mA1 GLU 50 HG2 0.02 0.07 0.06 -0.04 2.34 2.45 2b3mA1 GLU 50 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2b3mA1 ILE 51 H 0.01 0.19 -0.14 -0.55 8.25 7.75 2b3mA1 ILE 51 HA 0.08 0.09 0.40 -0.75 4.18 4.00 2b3mA1 ILE 51 HB 0.00 0.21 0.08 -0.04 1.89 2.14 2b3mA1 ILE 51 HG12 0.06 0.07 -0.02 -0.04 1.49 1.56 2b3mA1 ILE 51 HG13 0.26 -0.04 -0.16 -0.04 1.21 1.23 2b3mA1 ILE 51 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.56 2b3mA1 ILE 51 HD13 0.10 -0.00 0.04 -0.04 0.88 0.98 2b3mA1 ASP 52 H 0.08 0.12 -0.34 -0.55 8.40 7.70 2b3mA1 ASP 52 HA 0.18 0.08 0.42 -0.75 4.63 4.55 2b3mA1 ASP 52 HB2 0.04 0.10 0.10 -0.04 2.71 2.91 2b3mA1 ASP 52 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 2b3mA1 VAL 53 H 0.03 0.43 -0.12 -0.55 8.24 8.03 2b3mA1 VAL 53 HA 0.03 -0.03 0.49 -0.75 4.13 3.86 2b3mA1 VAL 53 HB -0.09 0.13 0.13 -0.04 2.12 2.25 2b3mA1 VAL 53 HG13 -0.43 0.03 -0.07 -0.04 0.97 0.46 2b3mA1 VAL 53 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.82 2b3mA1 ALA 54 H 0.13 0.68 -0.01 -0.55 8.40 8.66 2b3mA1 ALA 54 HA 0.56 0.03 0.43 -0.75 4.34 4.61 2b3mA1 ALA 54 HB3 0.18 0.02 0.07 -0.04 1.41 1.64 2b3mA1 MET 55 H 0.15 0.63 -0.14 -0.55 8.47 8.56 2b3mA1 MET 55 HA 0.07 0.03 0.41 -0.75 4.52 4.28 2b3mA1 MET 55 HB2 0.11 0.06 0.15 -0.04 2.15 2.44 2b3mA1 MET 55 HB3 0.05 -0.03 0.00 -0.04 2.03 2.00 2b3mA1 MET 55 HG2 0.08 -0.03 0.01 -0.04 2.63 2.65 2b3mA1 MET 55 HG3 0.14 0.13 0.06 -0.04 2.56 2.85 2b3mA1 MET 55 HE3 0.14 0.00 -0.04 -0.04 2.10 2.17 2b3mA1 PHE 56 H 0.19 0.56 -0.15 -0.55 8.34 8.39 2b3mA1 PHE 56 HA -0.08 0.01 0.40 -0.75 4.62 4.20 2b3mA1 PHE 56 HB2 -0.13 0.09 0.16 -0.04 3.15 3.22 2b3mA1 PHE 56 HB3 -0.31 0.09 0.17 -0.04 3.06 2.97 2b3mA1 PHE 56 HD2 -0.72 0.07 -0.08 -0.04 7.28 6.51 2b3mA1 PHE 56 HE2 -0.14 0.02 -0.10 -0.04 7.38 7.12 2b3mA1 PHE 56 HZ -0.07 -0.02 -0.19 -0.04 7.32 7.00 2b3mA1 GLY 57 H 0.28 0.64 -0.12 -0.55 8.43 8.69 2b3mA1 GLY 57 HA2 0.18 0.01 0.41 -0.51 4.01 4.10 2b3mA1 GLY 57 HA3 0.39 0.09 0.23 -0.51 4.01 4.21 2b3mA1 LEU 58 H 0.06 0.51 -0.21 -0.55 8.37 8.18 2b3mA1 LEU 58 HA -0.02 0.03 0.44 -0.75 4.35 4.04 2b3mA1 LEU 58 HB2 0.01 0.07 0.15 -0.04 1.64 1.82 2b3mA1 LEU 58 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 2b3mA1 LEU 58 HG 0.04 0.17 0.03 -0.04 1.64 1.85 2b3mA1 LEU 58 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2b3mA1 LEU 58 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 2b3mA1 ILE 59 H -0.10 0.59 -0.05 -0.55 8.25 8.14 2b3mA1 ILE 59 HA -0.08 0.07 0.33 -0.75 4.18 3.75 2b3mA1 ILE 59 HB -0.11 -0.03 0.04 -0.04 1.89 1.75 2b3mA1 ILE 59 HG12 -0.27 0.13 0.20 -0.04 1.49 1.50 2b3mA1 ILE 59 HG13 -0.30 -0.02 -0.15 -0.04 1.21 0.70 2b3mA1 ILE 59 HG23 -0.05 0.03 0.02 -0.04 0.93 0.88 2b3mA1 ILE 59 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 2b3mA1 SER 60 H -0.31 0.48 -0.12 -0.55 8.46 7.97 2b3mA1 SER 60 HA -0.20 0.14 0.71 -0.75 4.49 4.39 2b3mA1 SER 60 HB2 -0.24 -0.05 0.06 -0.04 3.95 3.67 2b3mA1 SER 60 HB3 -0.75 -0.03 0.08 -0.04 3.93 3.19 2b3mA1 GLY 61 H -0.09 0.38 -0.32 -0.55 8.43 7.85 2b3mA1 GLY 61 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2b3mA1 GLY 61 HA3 -0.03 0.08 0.67 -0.51 4.01 4.23 2b3mA1 ASP 62 H -0.01 0.09 -0.15 -0.55 8.40 7.78 2b3mA1 ASP 62 HA 0.14 0.11 0.62 -0.75 4.63 4.74 2b3mA1 ASP 62 HB2 0.17 0.07 0.01 -0.04 2.71 2.92 2b3mA1 ASP 62 HB3 0.34 -0.01 0.14 -0.04 2.70 3.12 2b3mA1 LEU 63 H 0.07 0.38 0.07 -0.55 8.37 8.34 2b3mA1 LEU 63 HA 0.04 0.18 0.73 -0.75 4.35 4.55 2b3mA1 LEU 63 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 2b3mA1 LEU 63 HB3 -0.29 -0.04 0.11 -0.04 1.64 1.39 2b3mA1 LEU 63 HG -0.07 0.08 -0.31 -0.04 1.64 1.30 2b3mA1 LEU 63 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.67 2b3mA1 LEU 63 HD23 -0.35 0.01 -0.21 -0.04 0.89 0.30 2b3mA1 ASN 64 H 0.28 0.07 -0.41 -0.55 8.53 7.92 2b3mA1 ASN 64 HA -0.00 0.14 0.45 -0.75 4.76 4.59 2b3mA1 ASN 64 HB2 0.16 0.05 0.07 -0.04 2.88 3.12 2b3mA1 ASN 64 HB3 0.05 -0.04 0.07 -0.04 2.79 2.83 2b3mA1 ASN 64 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.02 2b3mA1 ASN 64 HD22 0.09 0.01 0.00 -0.04 7.74 7.80 2b3mA1 PRO 65 HA -0.00 0.07 0.42 -0.51 4.44 4.41 2b3mA1 PRO 65 HB2 -1.55 0.03 -0.01 -0.04 2.28 0.71 2b3mA1 PRO 65 HB3 -0.57 -0.00 0.13 -0.04 2.02 1.53 2b3mA1 PRO 65 HG2 -0.69 0.06 0.09 -0.04 2.03 1.46 2b3mA1 PRO 65 HG3 -0.32 0.10 0.13 -0.04 2.03 1.90 2b3mA1 PRO 65 HD2 -0.23 0.06 0.22 -0.04 3.68 3.69 2b3mA1 PRO 65 HD3 -0.14 0.25 0.27 -0.04 3.65 3.99 2b3mA1 VAL 66 H -0.09 0.11 -0.42 -0.55 8.24 7.29 2b3mA1 VAL 66 HA 0.25 0.08 0.34 -0.75 4.13 4.04 2b3mA1 VAL 66 HB 0.16 -0.01 0.03 -0.04 2.12 2.26 2b3mA1 VAL 66 HG13 -0.49 0.01 -0.17 -0.04 0.97 0.28 2b3mA1 VAL 66 HG23 0.19 0.01 0.03 -0.04 0.95 1.15 2b3mA1 HIS 67 H -0.21 0.49 -0.31 -0.55 8.41 7.84 2b3mA1 HIS 67 HA -0.20 0.29 0.84 -0.75 4.63 4.80 2b3mA1 HIS 67 HB2 -0.46 0.09 -0.01 -0.04 3.26 2.84 2b3mA1 HIS 67 HB3 -0.60 -0.10 0.12 -0.04 3.20 2.58 2b3mA1 HIS 67 HD2 -0.33 0.04 -0.01 -0.04 6.97 6.62 2b3mA1 HIS 67 HE1 -0.14 -0.02 -0.12 -0.04 7.75 7.43 2b3mA1 PHE 68 H 0.15 0.24 -0.24 -0.55 8.34 7.94 2b3mA1 PHE 68 HA 0.06 0.20 0.85 -0.75 4.62 4.98 2b3mA1 PHE 68 HB2 0.00 0.00 -0.02 -0.04 3.15 3.10 2b3mA1 PHE 68 HB3 0.03 -0.02 -0.09 -0.04 3.06 2.94 2b3mA1 PHE 68 HD2 0.07 0.09 -0.18 -0.04 7.28 7.22 2b3mA1 PHE 68 HE2 0.21 0.03 -0.03 -0.04 7.38 7.55 2b3mA1 PHE 68 HZ 0.22 0.04 0.00 -0.04 7.32 7.54 2b3mA1 ASP 69 H 0.16 0.63 0.18 -0.55 8.40 8.82 2b3mA1 ASP 69 HA 0.11 0.11 0.57 -0.75 4.63 4.67 2b3mA1 ASP 69 HB2 0.05 0.07 0.10 -0.04 2.71 2.89 2b3mA1 ASP 69 HB3 0.12 0.03 0.22 -0.04 2.70 3.03 2b3mA1 GLU 70 H 0.08 0.26 0.20 -0.55 8.60 8.60 2b3mA1 GLU 70 HA 0.06 0.06 0.27 -0.75 4.29 3.93 2b3mA1 GLU 70 HB2 0.05 0.08 0.14 -0.04 2.09 2.31 2b3mA1 GLU 70 HB3 0.05 -0.02 0.15 -0.04 1.99 2.12 2b3mA1 GLU 70 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 2b3mA1 GLU 70 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 2b3mA1 ASP 71 H 0.08 0.05 -0.14 -0.55 8.40 7.84 2b3mA1 ASP 71 HA 0.04 0.17 0.38 -0.75 4.63 4.47 2b3mA1 ASP 71 HB2 0.07 -0.06 0.09 -0.04 2.71 2.77 2b3mA1 ASP 71 HB3 0.06 0.08 -0.07 -0.04 2.70 2.72 2b3mA1 PHE 72 H 0.21 0.01 -0.15 -0.55 8.34 7.86 2b3mA1 PHE 72 HA 0.01 0.10 0.44 -0.75 4.62 4.41 2b3mA1 PHE 72 HB2 0.02 -0.00 0.07 -0.04 3.15 3.20 2b3mA1 PHE 72 HB3 0.02 0.05 0.06 -0.04 3.06 3.16 2b3mA1 PHE 72 HD2 0.00 0.05 -0.25 -0.04 7.28 7.05 2b3mA1 PHE 72 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 2b3mA1 PHE 72 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 2b3mA1 ALA 73 H 0.22 0.62 -0.21 -0.55 8.40 8.48 2b3mA1 ALA 73 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 2b3mA1 ALA 73 HB3 0.12 0.05 -0.23 -0.04 1.41 1.30 2b3mA1 SER 74 H 0.02 0.39 -0.39 -0.55 8.46 7.93 2b3mA1 SER 74 HA 0.01 -0.01 0.01 -0.75 4.49 3.75 2b3mA1 SER 74 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2b3mA1 SER 74 HB3 0.02 0.08 0.08 -0.04 3.93 4.06 2b3mA1 LYS 75 H -0.12 0.31 -0.42 -0.55 8.42 7.63 2b3mA1 LYS 75 HA -0.07 0.13 0.66 -0.75 4.32 4.27 2b3mA1 LYS 75 HB2 -0.22 0.08 0.10 -0.04 1.87 1.79 2b3mA1 LYS 75 HB3 -0.12 -0.07 0.11 -0.04 1.79 1.67 2b3mA1 LYS 75 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.34 2b3mA1 LYS 75 HG3 -0.05 0.05 -0.04 -0.04 1.46 1.38 2b3mA1 LYS 75 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 2b3mA1 LYS 75 HD3 -0.05 -0.05 -0.00 -0.04 1.68 1.53 2b3mA1 LYS 75 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2b3mA1 LYS 75 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2b3mA1 THR 76 H -0.15 0.28 -0.31 -0.55 8.28 7.56 2b3mA1 THR 76 HA -0.17 0.12 0.56 -0.75 4.39 4.14 2b3mA1 THR 76 HB -0.17 -0.11 0.17 -0.04 4.32 4.17 2b3mA1 THR 76 HG23 -0.33 0.03 0.02 -0.04 1.22 0.90 2b3mA1 ARG 77 H -0.18 0.10 0.16 -0.55 8.46 7.99 2b3mA1 ARG 77 HA -0.08 0.15 0.37 -0.75 4.34 4.03 2b3mA1 ARG 77 HB2 -0.28 -0.07 0.12 -0.04 1.90 1.64 2b3mA1 ARG 77 HB3 -0.16 0.04 0.04 -0.04 1.80 1.69 2b3mA1 ARG 77 HG2 -0.08 0.05 0.06 -0.04 1.67 1.66 2b3mA1 ARG 77 HG3 -0.11 -0.01 0.07 -0.04 1.67 1.58 2b3mA1 ARG 77 HD2 -0.14 -0.04 0.05 -0.04 3.22 3.05 2b3mA1 ARG 77 HD3 -0.11 0.01 0.03 -0.04 3.22 3.11 2b3mA1 PHE 78 H -0.12 -0.04 -0.27 -0.55 8.34 7.36 2b3mA1 PHE 78 HA -0.02 0.09 0.53 -0.75 4.62 4.47 2b3mA1 PHE 78 HB2 -0.03 -0.04 0.05 -0.04 3.15 3.08 2b3mA1 PHE 78 HB3 -0.02 0.17 -0.05 -0.04 3.06 3.12 2b3mA1 PHE 78 HD2 -0.02 0.05 -0.00 -0.04 7.28 7.27 2b3mA1 PHE 78 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2b3mA1 PHE 78 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 2b3mA1 GLY 79 H 0.05 0.37 -0.34 -0.55 8.43 7.97 2b3mA1 GLY 79 HA2 0.01 0.25 0.32 -0.51 4.01 4.08 2b3mA1 GLY 79 HA3 0.04 0.00 0.36 -0.51 4.01 3.90 2b3mA1 GLY 80 H 0.09 0.21 -0.37 -0.55 8.43 7.81 2b3mA1 GLY 80 HA2 0.03 -0.05 0.08 -0.51 4.01 3.56 2b3mA1 GLY 80 HA3 0.02 0.14 0.45 -0.51 4.01 4.11 2b3mA1 ARG 81 H 0.01 0.05 0.04 -0.55 8.46 8.01 2b3mA1 ARG 81 HA 0.02 0.23 0.34 -0.75 4.34 4.18 2b3mA1 ARG 81 HB2 -0.02 -0.09 -0.03 -0.04 1.90 1.72 2b3mA1 ARG 81 HB3 -0.04 0.12 -0.15 -0.04 1.80 1.69 2b3mA1 ARG 81 HG2 0.05 0.04 -0.49 -0.04 1.67 1.23 2b3mA1 ARG 81 HG3 0.04 -0.09 -0.22 -0.04 1.67 1.37 2b3mA1 ARG 81 HD2 -0.01 0.18 -0.50 -0.04 3.22 2.85 2b3mA1 ARG 81 HD3 0.06 -0.09 -0.81 -0.04 3.22 2.34 2b3mA1 VAL 82 H -0.04 0.43 0.28 -0.55 8.24 8.36 2b3mA1 VAL 82 HA -0.16 0.23 0.89 -0.75 4.13 4.34 2b3mA1 VAL 82 HB -0.35 -0.04 0.12 -0.04 2.12 1.81 2b3mA1 VAL 82 HG13 -0.91 0.04 -0.18 -0.04 0.97 -0.12 2b3mA1 VAL 82 HG23 -0.12 -0.01 -0.13 -0.04 0.95 0.64 2b3mA1 VAL 83 H -0.13 0.72 0.21 -0.55 8.24 8.49 2b3mA1 VAL 83 HA -0.16 0.05 0.54 -0.75 4.13 3.81 2b3mA1 VAL 83 HB -0.12 -0.01 -0.02 -0.04 2.12 1.92 2b3mA1 VAL 83 HG13 -0.16 0.04 -0.11 -0.04 0.97 0.70 2b3mA1 VAL 83 HG23 -0.09 0.01 -0.25 -0.04 0.95 0.58 2b3mA1 HIS 84 H -0.23 0.13 0.13 -0.55 8.41 7.90 2b3mA1 HIS 84 HA -0.68 0.11 0.44 -0.75 4.63 3.74 2b3mA1 HIS 84 HB2 -0.81 -0.20 0.04 -0.04 3.26 2.26 2b3mA1 HIS 84 HB3 -0.37 -0.03 0.04 -0.04 3.20 2.80 2b3mA1 HIS 84 HD2 0.12 -0.04 0.02 -0.04 6.97 7.03 2b3mA1 HIS 84 HE1 0.01 0.10 0.04 -0.04 7.75 7.87 2b3mA1 GLY 85 H -0.24 0.20 0.18 -0.55 8.43 8.02 2b3mA1 GLY 85 HA2 -0.31 0.13 0.39 -0.51 4.01 3.71 2b3mA1 GLY 85 HA3 -0.87 0.10 0.33 -0.51 4.01 3.06 2b3mA1 MET 86 H -0.17 0.11 -0.16 -0.55 8.47 7.70 2b3mA1 MET 86 HA 0.03 0.08 0.35 -0.75 4.52 4.22 2b3mA1 MET 86 HB2 0.16 0.00 -0.01 -0.04 2.15 2.26 2b3mA1 MET 86 HB3 0.20 0.07 -0.02 -0.04 2.03 2.24 2b3mA1 MET 86 HG2 0.15 0.01 -0.06 -0.04 2.63 2.69 2b3mA1 MET 86 HG3 0.06 -0.04 -0.02 -0.04 2.56 2.53 2b3mA1 MET 86 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 2b3mA1 LEU 87 H -0.63 0.10 -0.48 -0.55 8.37 6.82 2b3mA1 LEU 87 HA -0.54 0.13 0.75 -0.75 4.35 3.94 2b3mA1 LEU 87 HB2 -1.49 -0.02 0.05 -0.04 1.64 0.15 2b3mA1 LEU 87 HB3 -0.50 0.11 0.05 -0.04 1.64 1.26 2b3mA1 LEU 87 HG -0.19 0.03 -0.27 -0.04 1.64 1.16 2b3mA1 LEU 87 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.79 2b3mA1 LEU 87 HD23 -0.14 -0.01 -0.19 -0.04 0.89 0.51 2b3mA1 THR 88 H -0.20 0.47 -0.10 -0.55 8.28 7.90 2b3mA1 THR 88 HA -0.07 0.06 0.39 -0.75 4.39 4.01 2b3mA1 THR 88 HB 0.00 0.16 0.14 -0.04 4.32 4.58 2b3mA1 THR 88 HG23 -0.02 -0.01 -0.16 -0.04 1.22 1.00 2b3mA1 THR 89 H -0.06 0.43 -0.26 -0.55 8.28 7.84 2b3mA1 THR 89 HA -0.25 0.10 0.22 -0.75 4.39 3.70 2b3mA1 THR 89 HB -0.56 -0.03 -0.03 -0.04 4.32 3.65 2b3mA1 THR 89 HG23 -0.63 0.01 -0.15 -0.04 1.22 0.40 2b3mA1 SER 90 H -0.06 0.32 -0.59 -0.55 8.46 7.58 2b3mA1 SER 90 HA 0.03 0.00 0.49 -0.75 4.49 4.25 2b3mA1 SER 90 HB2 0.07 0.00 0.09 -0.04 3.95 4.07 2b3mA1 SER 90 HB3 0.03 0.00 0.21 -0.04 3.93 4.13 2b3mA1 LEU 91 H 0.01 0.50 -0.41 -0.55 8.37 7.92 2b3mA1 LEU 91 HA 0.18 0.07 0.38 -0.75 4.35 4.22 2b3mA1 LEU 91 HB2 0.09 0.11 -0.03 -0.04 1.64 1.77 2b3mA1 LEU 91 HB3 0.32 -0.01 -0.07 -0.04 1.64 1.84 2b3mA1 LEU 91 HG 0.04 0.12 0.02 -0.04 1.64 1.78 2b3mA1 LEU 91 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 2b3mA1 LEU 91 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.89 2b3mA1 VAL 92 H -0.00 0.33 -0.46 -0.55 8.24 7.55 2b3mA1 VAL 92 HA 0.14 0.07 0.45 -0.75 4.13 4.04 2b3mA1 VAL 92 HB 0.02 0.18 0.03 -0.04 2.12 2.30 2b3mA1 VAL 92 HG13 0.30 -0.01 -0.20 -0.04 0.97 1.02 2b3mA1 VAL 92 HG23 -0.11 -0.02 -0.10 -0.04 0.95 0.68 2b3mA1 SER 93 H 0.04 0.23 -0.20 -0.55 8.46 7.98 2b3mA1 SER 93 HA 0.03 0.02 0.40 -0.75 4.49 4.19 2b3mA1 SER 93 HB2 0.04 -0.05 0.08 -0.04 3.95 3.99 2b3mA1 SER 93 HB3 0.02 0.20 0.13 -0.04 3.93 4.25 2b3mA1 ALA 94 H -0.02 0.31 -0.29 -0.55 8.40 7.85 2b3mA1 ALA 94 HA -0.06 0.05 0.29 -0.75 4.34 3.86 2b3mA1 ALA 94 HB3 -0.15 0.03 0.02 -0.04 1.41 1.26 2b3mA1 ALA 95 H -0.16 0.34 -0.39 -0.55 8.40 7.65 2b3mA1 ALA 95 HA -0.31 0.08 0.36 -0.75 4.34 3.71 2b3mA1 ALA 95 HB3 0.33 0.00 -0.01 -0.04 1.41 1.69 2b3mA1 VAL 96 H 0.03 0.57 -0.11 -0.55 8.24 8.18 2b3mA1 VAL 96 HA -0.23 0.05 0.30 -0.75 4.13 3.50 2b3mA1 VAL 96 HB -0.05 -0.02 -0.06 -0.04 2.12 1.95 2b3mA1 VAL 96 HG13 0.18 0.00 -0.11 -0.04 0.97 1.01 2b3mA1 VAL 96 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 2b3mA1 ALA 97 H -0.07 0.51 -0.34 -0.55 8.40 7.94 2b3mA1 ALA 97 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 2b3mA1 ALA 97 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 2b3mA1 ARG 98 H -0.30 0.31 -0.65 -0.55 8.46 7.26 2b3mA1 ARG 98 HA -0.59 0.08 0.54 -0.75 4.34 3.61 2b3mA1 ARG 98 HB2 -1.03 0.18 0.12 -0.04 1.90 1.13 2b3mA1 ARG 98 HB3 -1.44 -0.12 0.19 -0.04 1.80 0.39 2b3mA1 ARG 98 HG2 -1.08 -0.04 -0.10 -0.04 1.67 0.41 2b3mA1 ARG 98 HG3 -0.69 0.02 -0.08 -0.04 1.67 0.87 2b3mA1 ARG 98 HD2 -0.58 0.01 -0.00 -0.04 3.22 2.60 2b3mA1 ARG 98 HD3 -0.69 0.00 0.07 -0.04 3.22 2.56 2b3mA1 LEU 99 H -0.22 0.43 -0.38 -0.55 8.37 7.65 2b3mA1 LEU 99 HA -0.03 0.02 0.44 -0.75 4.35 4.03 2b3mA1 LEU 99 HB2 -0.24 0.05 -0.05 -0.04 1.64 1.36 2b3mA1 LEU 99 HB3 -0.32 -0.02 -0.03 -0.04 1.64 1.24 2b3mA1 LEU 99 HG -0.36 0.04 0.02 -0.04 1.64 1.30 2b3mA1 LEU 99 HD13 -0.28 -0.03 -0.08 -0.04 0.93 0.49 2b3mA1 LEU 99 HD23 -0.55 -0.03 -0.13 -0.04 0.89 0.14 2b3mA1 PRO 100 HA -0.07 0.01 0.44 -0.51 4.44 4.31 2b3mA1 PRO 100 HB2 -0.12 -0.08 0.00 -0.04 2.28 2.05 2b3mA1 PRO 100 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 2b3mA1 PRO 100 HG2 -0.15 0.02 -0.04 -0.04 2.03 1.81 2b3mA1 PRO 100 HG3 -0.02 0.19 -0.04 -0.04 2.03 2.12 2b3mA1 PRO 100 HD2 -0.28 -0.02 0.09 -0.04 3.68 3.43 2b3mA1 PRO 100 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 2b3mA1 GLY 101 H -0.04 0.05 0.17 -0.55 8.43 8.07 2b3mA1 GLY 101 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 2b3mA1 GLY 101 HA3 -0.04 0.15 0.75 -0.51 4.01 4.36 2b3mA1 THR 102 H 0.08 0.60 0.15 -0.55 8.28 8.57 2b3mA1 THR 102 HA 0.04 0.17 0.87 -0.75 4.39 4.72 2b3mA1 THR 102 HB 0.35 -0.13 0.18 -0.04 4.32 4.68 2b3mA1 THR 102 HG23 0.21 0.01 -0.09 -0.04 1.22 1.30 2b3mA1 VAL 103 H -0.05 0.22 0.15 -0.55 8.24 8.02 2b3mA1 VAL 103 HA -0.22 0.26 0.68 -0.75 4.13 4.10 2b3mA1 VAL 103 HB -0.08 -0.02 0.04 -0.04 2.12 2.02 2b3mA1 VAL 103 HG13 -0.12 -0.02 -0.31 -0.04 0.97 0.47 2b3mA1 VAL 103 HG23 -0.15 0.08 -0.29 -0.04 0.95 0.55 2b3mA1 VAL 104 H -0.31 0.69 0.35 -0.55 8.24 8.43 2b3mA1 VAL 104 HA -0.15 0.12 0.85 -0.75 4.13 4.19 2b3mA1 VAL 104 HB -0.50 -0.07 0.10 -0.04 2.12 1.60 2b3mA1 VAL 104 HG13 -0.13 0.03 -0.09 -0.04 0.97 0.73 2b3mA1 VAL 104 HG23 -0.71 0.02 -0.22 -0.04 0.95 -0.00 2b3mA1 LEU 105 H -0.06 0.15 0.11 -0.55 8.37 8.02 2b3mA1 LEU 105 HA -0.04 0.09 0.73 -0.75 4.35 4.38 2b3mA1 LEU 105 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 2b3mA1 LEU 105 HB3 -0.00 0.01 0.09 -0.04 1.64 1.69 2b3mA1 LEU 105 HG 0.02 -0.01 -0.31 -0.04 1.64 1.31 2b3mA1 LEU 105 HD13 0.05 0.05 0.01 -0.04 0.93 1.00 2b3mA1 LEU 105 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 2b3mA1 LEU 106 H -0.02 0.63 0.48 -0.55 8.37 8.91 2b3mA1 LEU 106 HA -0.02 0.22 0.99 -0.75 4.35 4.79 2b3mA1 LEU 106 HB2 -0.01 -0.01 -0.09 -0.04 1.64 1.49 2b3mA1 LEU 106 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 2b3mA1 LEU 106 HG -0.07 -0.04 -0.18 -0.04 1.64 1.30 2b3mA1 LEU 106 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2b3mA1 LEU 106 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2b3mA1 GLU 107 H 0.01 0.38 0.36 -0.55 8.60 8.81 2b3mA1 GLU 107 HA 0.01 0.17 0.65 -0.75 4.29 4.37 2b3mA1 GLU 107 HB2 -0.01 -0.12 -0.02 -0.04 2.09 1.90 2b3mA1 GLU 107 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2b3mA1 GLU 107 HG2 0.00 0.19 -0.07 -0.04 2.34 2.42 2b3mA1 GLU 107 HG3 -0.00 -0.11 -0.52 -0.04 2.34 1.67 2b3mA1 GLN 108 H 0.02 0.35 0.21 -0.55 8.47 8.52 2b3mA1 GLN 108 HA -0.03 0.23 0.80 -0.75 4.36 4.61 2b3mA1 GLN 108 HB2 0.29 -0.03 -0.00 -0.04 2.15 2.36 2b3mA1 GLN 108 HB3 0.15 0.06 -0.03 -0.04 2.02 2.16 2b3mA1 GLN 108 HG2 0.10 0.03 -0.14 -0.04 2.40 2.35 2b3mA1 GLN 108 HG3 0.09 -0.01 0.07 -0.04 2.39 2.50 2b3mA1 GLN 108 HE21 0.14 -0.02 -0.08 -0.04 6.97 6.98 2b3mA1 GLN 108 HE22 0.10 0.04 -0.06 -0.04 7.69 7.73 2b3mA1 SER 109 H -0.41 0.46 0.24 -0.55 8.46 8.20 2b3mA1 SER 109 HA -0.04 0.00 0.68 -0.75 4.49 4.37 2b3mA1 SER 109 HB2 -0.08 0.00 -0.07 -0.04 3.95 3.76 2b3mA1 SER 109 HB3 -0.19 0.00 0.14 -0.04 3.93 3.84 2b3mA1 PHE 110 H 0.04 0.32 0.17 -0.55 8.34 8.32 2b3mA1 PHE 110 HA -0.14 0.30 0.94 -0.75 4.62 4.96 2b3mA1 PHE 110 HB2 -0.20 -0.04 -0.08 -0.04 3.15 2.79 2b3mA1 PHE 110 HB3 -0.56 0.04 -0.16 -0.04 3.06 2.34 2b3mA1 PHE 110 HD2 -0.09 -0.01 -0.34 -0.04 7.28 6.79 2b3mA1 PHE 110 HE2 -0.02 0.02 -0.24 -0.04 7.38 7.10 2b3mA1 PHE 110 HZ 0.01 0.02 -0.22 -0.04 7.32 7.09 2b3mA1 ARG 111 H -0.07 0.68 0.38 -0.55 8.46 8.90 2b3mA1 ARG 111 HA -0.02 0.12 0.83 -0.75 4.34 4.52 2b3mA1 ARG 111 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 2b3mA1 ARG 111 HB3 -0.04 0.01 0.15 -0.04 1.80 1.88 2b3mA1 ARG 111 HG2 0.02 0.03 -0.34 -0.04 1.67 1.34 2b3mA1 ARG 111 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2b3mA1 ARG 111 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2b3mA1 ARG 111 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2b3mA1 TYR 112 H 0.17 0.19 0.14 -0.55 8.29 8.23 2b3mA1 TYR 112 HA 0.03 0.19 0.87 -0.75 4.56 4.90 2b3mA1 TYR 112 HB2 0.06 -0.00 0.13 -0.04 3.06 3.21 2b3mA1 TYR 112 HB3 0.03 0.06 0.02 -0.04 2.98 3.05 2b3mA1 TYR 112 HD2 0.02 0.10 0.02 -0.04 7.15 7.24 2b3mA1 TYR 112 HE2 -0.01 0.08 -0.08 -0.04 6.85 6.79 2b3mA1 THR 113 H 0.07 0.52 0.15 -0.55 8.28 8.47 2b3mA1 THR 113 HA 0.06 0.15 0.52 -0.75 4.39 4.37 2b3mA1 THR 113 HB 0.01 0.03 -0.06 -0.04 4.32 4.25 2b3mA1 THR 113 HG23 -0.01 0.01 -0.26 -0.04 1.22 0.91 2b3mA1 SER 114 H 0.06 0.25 0.23 -0.55 8.46 8.46 2b3mA1 SER 114 HA 0.07 0.00 0.65 -0.75 4.49 4.46 2b3mA1 SER 114 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 2b3mA1 SER 114 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 2b3mA1 PRO 115 HA -0.15 0.01 0.48 -0.51 4.44 4.27 2b3mA1 PRO 115 HB2 -0.37 0.09 -0.12 -0.04 2.28 1.83 2b3mA1 PRO 115 HB3 -0.85 -0.00 0.05 -0.04 2.02 1.19 2b3mA1 PRO 115 HG2 -0.09 0.06 0.03 -0.04 2.03 1.99 2b3mA1 PRO 115 HG3 -0.10 0.10 0.04 -0.04 2.03 2.03 2b3mA1 PRO 115 HD2 0.03 0.13 0.21 -0.04 3.68 4.00 2b3mA1 PRO 115 HD3 0.12 0.14 0.11 -0.04 3.65 3.99 2b3mA1 VAL 116 H -0.14 0.13 0.19 -0.55 8.24 7.87 2b3mA1 VAL 116 HA -0.06 0.17 0.83 -0.75 4.13 4.32 2b3mA1 VAL 116 HB -0.09 -0.07 0.11 -0.04 2.12 2.02 2b3mA1 VAL 116 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.74 2b3mA1 VAL 116 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 2b3mA1 ARG 117 H -0.06 0.16 0.09 -0.55 8.46 8.10 2b3mA1 ARG 117 HA -0.09 0.23 0.74 -0.75 4.34 4.47 2b3mA1 ARG 117 HB2 -0.04 -0.05 -0.00 -0.04 1.90 1.77 2b3mA1 ARG 117 HB3 -0.05 0.07 0.03 -0.04 1.80 1.81 2b3mA1 ARG 117 HG2 -0.07 -0.05 -0.14 -0.04 1.67 1.37 2b3mA1 ARG 117 HG3 -0.04 0.02 -0.04 -0.04 1.67 1.57 2b3mA1 ARG 117 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2b3mA1 ARG 117 HD3 -0.11 0.07 -0.12 -0.04 3.22 3.02 2b3mA1 ILE 118 H -0.06 0.20 0.04 -0.55 8.25 7.88 2b3mA1 ILE 118 HA -0.05 0.06 0.42 -0.75 4.18 3.86 2b3mA1 ILE 118 HB -0.04 0.02 0.09 -0.04 1.89 1.93 2b3mA1 ILE 118 HG12 -0.08 -0.03 -0.10 -0.04 1.49 1.23 2b3mA1 ILE 118 HG13 -0.07 -0.01 -0.13 -0.04 1.21 0.95 2b3mA1 ILE 118 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2b3mA1 ILE 118 HD13 -0.08 0.06 -0.03 -0.04 0.88 0.79 2b3mA1 GLY 119 H -0.03 0.77 0.45 -0.55 8.43 9.06 2b3mA1 GLY 119 HA2 -0.02 -0.09 0.28 -0.51 4.01 3.67 2b3mA1 GLY 119 HA3 -0.02 0.13 0.66 -0.51 4.01 4.27 2b3mA1 ASP 120 H -0.03 0.46 -0.11 -0.55 8.40 8.17 2b3mA1 ASP 120 HA -0.02 0.04 0.45 -0.75 4.63 4.35 2b3mA1 ASP 120 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 2b3mA1 ASP 120 HB3 -0.02 0.05 -0.07 -0.04 2.70 2.62 2b3mA1 VAL 121 H -0.02 0.13 0.20 -0.55 8.24 8.01 2b3mA1 VAL 121 HA -0.02 0.11 0.77 -0.75 4.13 4.23 2b3mA1 VAL 121 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 2b3mA1 VAL 121 HG13 -0.04 -0.01 -0.31 -0.04 0.97 0.57 2b3mA1 VAL 121 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.88 2b3mA1 VAL 122 H -0.02 0.62 0.28 -0.55 8.24 8.58 2b3mA1 VAL 122 HA 0.02 0.38 1.04 -0.75 4.13 4.82 2b3mA1 VAL 122 HB -0.00 0.02 0.17 -0.04 2.12 2.27 2b3mA1 VAL 122 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2b3mA1 VAL 122 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2b3mA1 ARG 123 H 0.08 0.67 0.38 -0.55 8.46 9.04 2b3mA1 ARG 123 HA 0.03 0.22 1.04 -0.75 4.34 4.88 2b3mA1 ARG 123 HB2 0.01 -0.04 -0.05 -0.04 1.90 1.78 2b3mA1 ARG 123 HB3 0.08 -0.02 0.10 -0.04 1.80 1.92 2b3mA1 ARG 123 HG2 0.05 0.04 -0.31 -0.04 1.67 1.41 2b3mA1 ARG 123 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.54 2b3mA1 ARG 123 HD2 -0.06 0.00 -0.10 -0.04 3.22 3.02 2b3mA1 ARG 123 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.01 2b3mA1 VAL 124 H 0.14 0.91 0.43 -0.55 8.24 9.16 2b3mA1 VAL 124 HA 0.11 0.15 0.97 -0.75 4.13 4.61 2b3mA1 VAL 124 HB 0.29 0.01 0.13 -0.04 2.12 2.51 2b3mA1 VAL 124 HG13 0.14 -0.02 -0.22 -0.04 0.97 0.83 2b3mA1 VAL 124 HG23 0.18 0.01 -0.27 -0.04 0.95 0.82 2b3mA1 GLU 125 H 0.09 0.74 0.39 -0.55 8.60 9.28 2b3mA1 GLU 125 HA -0.11 0.27 1.08 -0.75 4.29 4.78 2b3mA1 GLU 125 HB2 0.15 -0.07 0.16 -0.04 2.09 2.30 2b3mA1 GLU 125 HB3 -0.05 0.05 0.06 -0.04 1.99 2.02 2b3mA1 GLU 125 HG2 -0.03 0.05 -0.08 -0.04 2.34 2.23 2b3mA1 GLU 125 HG3 0.13 -0.03 -0.29 -0.04 2.34 2.11 2b3mA1 GLY 126 H -0.68 0.72 0.35 -0.55 8.43 8.28 2b3mA1 GLY 126 HA2 -0.25 0.31 1.13 -0.51 4.01 4.69 2b3mA1 GLY 126 HA3 -0.98 -0.04 0.26 -0.51 4.01 2.74 2b3mA1 VAL 127 H -0.08 0.49 0.30 -0.55 8.24 8.40 2b3mA1 VAL 127 HA -0.00 0.37 0.71 -0.75 4.13 4.46 2b3mA1 VAL 127 HB -0.07 0.05 -0.07 -0.04 2.12 1.99 2b3mA1 VAL 127 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.87 2b3mA1 VAL 127 HG23 0.01 0.04 -0.20 -0.04 0.95 0.77 2b3mA1 VAL 128 H 0.20 0.66 0.21 -0.55 8.24 8.76 2b3mA1 VAL 128 HA 0.17 0.11 0.76 -0.75 4.13 4.41 2b3mA1 VAL 128 HB 0.21 -0.06 0.32 -0.04 2.12 2.55 2b3mA1 VAL 128 HG13 0.21 -0.02 -0.20 -0.04 0.97 0.92 2b3mA1 VAL 128 HG23 0.28 0.04 0.01 -0.04 0.95 1.23 2b3mA1 SER 129 H 0.07 0.48 0.47 -0.55 8.46 8.94 2b3mA1 SER 129 HA 0.03 0.17 0.88 -0.75 4.49 4.81 2b3mA1 SER 129 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2b3mA1 SER 129 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2b3mA1 GLY 130 H 0.04 0.38 0.24 -0.55 8.43 8.54 2b3mA1 GLY 130 HA2 -0.02 0.16 0.80 -0.51 4.01 4.44 2b3mA1 GLY 130 HA3 -0.02 0.00 0.25 -0.51 4.01 3.73 2b3mA1 VAL 131 H -0.08 0.28 0.12 -0.55 8.24 8.02 2b3mA1 VAL 131 HA -0.39 0.29 0.80 -0.75 4.13 4.08 2b3mA1 VAL 131 HB -0.15 -0.04 0.10 -0.04 2.12 1.99 2b3mA1 VAL 131 HG13 -0.57 0.01 -0.16 -0.04 0.97 0.21 2b3mA1 VAL 131 HG23 -0.12 -0.03 -0.26 -0.04 0.95 0.49 2b3mA1 GLU 132 H -0.22 0.76 0.11 -0.55 8.60 8.69 2b3mA1 GLU 132 HA -0.08 0.12 0.86 -0.75 4.29 4.43 2b3mA1 GLU 132 HB2 -0.06 0.00 -0.08 -0.04 2.09 1.91 2b3mA1 GLU 132 HB3 -0.06 -0.00 0.11 -0.04 1.99 1.99 2b3mA1 GLU 132 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.25 2b3mA1 GLU 132 HG3 -0.03 -0.02 -0.15 -0.04 2.34 2.09 2b3mA1 LYS 133 H -0.06 0.16 0.09 -0.55 8.42 8.05 2b3mA1 LYS 133 HA -0.02 0.06 0.34 -0.75 4.32 3.94 2b3mA1 LYS 133 HB2 -0.01 0.09 0.23 -0.04 1.87 2.15 2b3mA1 LYS 133 HB3 0.02 0.02 0.20 -0.04 1.79 1.98 2b3mA1 LYS 133 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2b3mA1 LYS 133 HG3 -0.02 -0.07 -0.19 -0.04 1.46 1.14 2b3mA1 LYS 133 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2b3mA1 LYS 133 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2b3mA1 LYS 133 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2b3mA1 LYS 133 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 2b3mA1 ASN 134 H 0.02 0.11 0.20 -0.55 8.53 8.32 2b3mA1 ASN 134 HA 0.06 0.22 0.83 -0.75 4.76 5.12 2b3mA1 ASN 134 HB2 0.15 0.24 0.36 -0.04 2.88 3.59 2b3mA1 ASN 134 HB3 0.12 -0.03 0.10 -0.04 2.79 2.95 2b3mA1 ASN 134 HD21 0.31 -0.04 -0.03 -0.04 7.03 7.22 2b3mA1 ASN 134 HD22 0.28 0.22 0.02 -0.04 7.74 8.21 2b3mA1 ARG 135 H -0.10 0.57 -0.19 -0.55 8.46 8.19 2b3mA1 ARG 135 HA 0.04 0.30 0.99 -0.75 4.34 4.92 2b3mA1 ARG 135 HB2 -0.05 0.05 0.18 -0.04 1.90 2.04 2b3mA1 ARG 135 HB3 -0.02 -0.04 -0.05 -0.04 1.80 1.66 2b3mA1 ARG 135 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 2b3mA1 ARG 135 HG3 -0.00 -0.07 -0.00 -0.04 1.67 1.55 2b3mA1 ARG 135 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2b3mA1 ARG 135 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 2b3mA1 TYR 136 H 0.20 0.72 0.34 -0.55 8.29 9.00 2b3mA1 TYR 136 HA -0.01 0.26 0.91 -0.75 4.56 4.97 2b3mA1 TYR 136 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 2b3mA1 TYR 136 HB3 0.00 -0.00 -0.08 -0.04 2.98 2.86 2b3mA1 TYR 136 HD2 -0.04 0.05 -0.19 -0.04 7.15 6.93 2b3mA1 TYR 136 HE2 -0.04 -0.01 -0.18 -0.04 6.85 6.57 2b3mA1 THR 137 H 0.03 0.60 0.32 -0.55 8.28 8.68 2b3mA1 THR 137 HA 0.04 0.23 0.95 -0.75 4.39 4.86 2b3mA1 THR 137 HB 0.01 -0.09 0.14 -0.04 4.32 4.33 2b3mA1 THR 137 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 2b3mA1 ILE 138 H 0.05 0.76 0.39 -0.55 8.25 8.91 2b3mA1 ILE 138 HA 0.11 0.17 1.11 -0.75 4.18 4.82 2b3mA1 ILE 138 HB 0.16 -0.08 0.05 -0.04 1.89 1.97 2b3mA1 ILE 138 HG12 0.23 0.03 -0.31 -0.04 1.49 1.40 2b3mA1 ILE 138 HG13 0.16 0.00 -0.56 -0.04 1.21 0.77 2b3mA1 ILE 138 HG23 0.26 0.02 -0.27 -0.04 0.93 0.90 2b3mA1 ILE 138 HD13 0.20 0.01 -0.18 -0.04 0.88 0.86 2b3mA1 ASP 139 H 0.03 0.50 0.37 -0.55 8.40 8.75 2b3mA1 ASP 139 HA -0.03 0.11 0.94 -0.75 4.63 4.89 2b3mA1 ASP 139 HB2 -0.01 0.04 0.21 -0.04 2.71 2.92 2b3mA1 ASP 139 HB3 -0.02 0.04 0.08 -0.04 2.70 2.75 2b3mA1 VAL 140 H -0.03 0.71 0.44 -0.55 8.24 8.81 2b3mA1 VAL 140 HA 0.00 0.00 1.11 -0.75 4.13 4.49 2b3mA1 VAL 140 HB 0.24 0.00 -0.12 -0.04 2.12 2.19 2b3mA1 VAL 140 HG13 0.21 -0.01 -0.24 -0.04 0.97 0.88 2b3mA1 VAL 140 HG23 0.15 -0.00 -0.29 -0.04 0.95 0.76 2b3mA1 LYS 141 H 0.03 0.70 0.40 -0.55 8.42 8.99 2b3mA1 LYS 141 HA -0.05 0.18 0.83 -0.75 4.32 4.52 2b3mA1 LYS 141 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 2b3mA1 LYS 141 HB3 -0.49 0.05 0.11 -0.04 1.79 1.42 2b3mA1 LYS 141 HG2 -0.08 -0.00 0.23 -0.04 1.46 1.56 2b3mA1 LYS 141 HG3 -0.02 -0.05 -0.17 -0.04 1.46 1.17 2b3mA1 LYS 141 HD2 0.06 0.01 -0.02 -0.04 1.69 1.71 2b3mA1 LYS 141 HD3 -0.12 0.00 0.02 -0.04 1.68 1.54 2b3mA1 LYS 141 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2b3mA1 LYS 141 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2b3mA1 CYS 142 H -0.17 0.72 0.41 -0.55 8.50 8.92 2b3mA1 CYS 142 HA 0.03 0.39 1.10 -0.75 4.58 5.33 2b3mA1 CYS 142 HB2 -0.09 -0.14 0.09 -0.04 2.97 2.78 2b3mA1 CYS 142 HB3 -0.03 0.05 -0.03 -0.04 2.97 2.91 2b3mA1 TYR 143 H 0.16 0.63 0.40 -0.55 8.29 8.92 2b3mA1 TYR 143 HA -0.00 0.25 0.99 -0.75 4.56 5.04 2b3mA1 TYR 143 HB2 -0.01 -0.07 0.01 -0.04 3.06 2.95 2b3mA1 TYR 143 HB3 -0.01 0.16 -0.31 -0.04 2.98 2.77 2b3mA1 TYR 143 HD2 -0.01 0.06 -0.47 -0.04 7.15 6.69 2b3mA1 TYR 143 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.69 2b3mA1 THR 144 H 0.09 0.60 0.17 -0.55 8.28 8.59 2b3mA1 THR 144 HA 0.04 0.33 0.70 -0.75 4.39 4.70 2b3mA1 THR 144 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 2b3mA1 THR 144 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2b3mA1 GLY 145 H 0.02 0.19 0.03 -0.55 8.43 8.13 2b3mA1 GLY 145 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2b3mA1 GLY 145 HA3 0.01 0.02 0.56 -0.51 4.01 4.09 2b3mA1 ASP 146 H 0.02 0.13 0.22 -0.55 8.40 8.22 2b3mA1 ASP 146 HA -0.03 0.20 0.75 -0.75 4.63 4.80 2b3mA1 ASP 146 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 2b3mA1 ASP 146 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 2b3mA1 LYS 147 H 0.10 0.46 -0.06 -0.55 8.42 8.36 2b3mA1 LYS 147 HA 0.08 0.09 0.60 -0.75 4.32 4.34 2b3mA1 LYS 147 HB2 0.04 -0.04 0.10 -0.04 1.87 1.92 2b3mA1 LYS 147 HB3 0.05 0.07 0.19 -0.04 1.79 2.06 2b3mA1 LYS 147 HG2 0.02 0.06 -0.37 -0.04 1.46 1.13 2b3mA1 LYS 147 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 2b3mA1 LYS 147 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2b3mA1 LYS 147 HD3 0.02 -0.03 0.00 -0.04 1.68 1.64 2b3mA1 LYS 147 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2b3mA1 LYS 147 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 2b3mA1 VAL 148 H 0.02 0.15 0.17 -0.55 8.24 8.04 2b3mA1 VAL 148 HA -0.41 0.18 0.67 -0.75 4.13 3.82 2b3mA1 VAL 148 HB -0.08 -0.02 0.12 -0.04 2.12 2.10 2b3mA1 VAL 148 HG13 -0.20 -0.01 -0.11 -0.04 0.97 0.61 2b3mA1 VAL 148 HG23 -0.24 0.02 0.03 -0.04 0.95 0.71 2b3mA1 VAL 149 H -0.15 0.69 0.43 -0.55 8.24 8.65 2b3mA1 VAL 149 HA -0.01 0.13 0.98 -0.75 4.13 4.48 2b3mA1 VAL 149 HB 0.01 0.04 0.01 -0.04 2.12 2.14 2b3mA1 VAL 149 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 2b3mA1 VAL 149 HG23 -0.03 -0.01 -0.31 -0.04 0.95 0.56 2b3mA1 ALA 150 H -0.13 0.40 0.35 -0.55 8.40 8.47 2b3mA1 ALA 150 HA -0.09 0.26 0.69 -0.75 4.34 4.44 2b3mA1 ALA 150 HB3 -0.19 -0.00 -0.02 -0.04 1.41 1.16 2b3mA1 GLU 151 H -0.02 0.57 0.39 -0.55 8.60 8.99 2b3mA1 GLU 151 HA 0.05 0.21 0.86 -0.75 4.29 4.66 2b3mA1 GLU 151 HB2 -0.05 0.05 0.19 -0.04 2.09 2.25 2b3mA1 GLU 151 HB3 -0.08 0.03 0.10 -0.04 1.99 2.00 2b3mA1 GLU 151 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 2b3mA1 GLU 151 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.20 2b3mA1 GLY 152 H -0.06 0.69 0.45 -0.55 8.43 8.97 2b3mA1 GLY 152 HA2 -0.25 0.03 0.53 -0.51 4.01 3.82 2b3mA1 GLY 152 HA3 -0.74 0.27 0.66 -0.51 4.01 3.68 2b3mA1 VAL 153 H -0.60 0.54 0.41 -0.55 8.24 8.03 2b3mA1 VAL 153 HA -0.14 0.00 1.14 -0.75 4.13 4.38 2b3mA1 VAL 153 HB -0.15 0.00 0.01 -0.04 2.12 1.94 2b3mA1 VAL 153 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.73 2b3mA1 VAL 153 HG23 -0.11 -0.03 -0.17 -0.04 0.95 0.60 2b3mA1 VAL 154 H -0.02 0.69 0.41 -0.55 8.24 8.78 2b3mA1 VAL 154 HA -0.03 0.23 0.99 -0.75 4.13 4.56 2b3mA1 VAL 154 HB 0.07 0.13 0.16 -0.04 2.12 2.45 2b3mA1 VAL 154 HG13 0.18 -0.05 -0.12 -0.04 0.97 0.94 2b3mA1 VAL 154 HG23 0.13 0.01 -0.11 -0.04 0.95 0.94 2b3mA1 LYS 155 H 0.01 0.55 0.35 -0.55 8.42 8.78 2b3mA1 LYS 155 HA 0.04 0.38 0.98 -0.75 4.32 4.96 2b3mA1 LYS 155 HB2 -0.00 -0.03 -0.06 -0.04 1.87 1.74 2b3mA1 LYS 155 HB3 -0.00 -0.10 0.08 -0.04 1.79 1.73 2b3mA1 LYS 155 HG2 0.00 0.02 -0.22 -0.04 1.46 1.23 2b3mA1 LYS 155 HG3 0.01 0.05 -0.23 -0.04 1.46 1.25 2b3mA1 LYS 155 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 2b3mA1 LYS 155 HD3 -0.01 0.02 -0.15 -0.04 1.68 1.50 2b3mA1 LYS 155 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.79 2b3mA1 LYS 155 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 2b3mA1 VAL 156 H 0.06 0.66 0.35 -0.55 8.24 8.76 2b3mA1 VAL 156 HA -0.04 0.09 1.17 -0.75 4.13 4.60 2b3mA1 VAL 156 HB -0.09 0.14 0.02 -0.04 2.12 2.15 2b3mA1 VAL 156 HG13 -0.00 -0.04 -0.23 -0.04 0.97 0.65 2b3mA1 VAL 156 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 2b3mA1 LEU 157 H -0.17 0.62 0.34 -0.55 8.37 8.61 2b3mA1 LEU 157 HA -0.08 0.20 0.84 -0.75 4.35 4.56 2b3mA1 LEU 157 HB2 -0.29 0.02 0.13 -0.04 1.64 1.47 2b3mA1 LEU 157 HB3 -0.69 0.01 -0.07 -0.04 1.64 0.85 2b3mA1 LEU 157 HG -0.07 -0.04 -0.06 -0.04 1.64 1.43 2b3mA1 LEU 157 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 2b3mA1 LEU 157 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 2b3mA1 ILE 158 H -0.06 0.54 0.26 -0.55 8.25 8.44 2b3mA1 ILE 158 HA -0.26 0.39 1.04 -0.75 4.18 4.60 2b3mA1 ILE 158 HB -0.10 -0.04 0.07 -0.04 1.89 1.78 2b3mA1 ILE 158 HG12 -0.22 0.05 -0.29 -0.04 1.49 0.99 2b3mA1 ILE 158 HG13 -0.15 -0.12 -0.50 -0.04 1.21 0.40 2b3mA1 ILE 158 HG23 -0.15 0.02 -0.16 -0.04 0.93 0.60 2b3mA1 ILE 158 HD13 -0.67 0.02 -0.16 -0.04 0.88 0.03 2b3mA1 TRP 159 H -0.02 0.71 0.21 -0.55 7.97 8.33 2b3mA1 TRP 159 HA 0.01 0.17 0.61 -0.75 4.62 4.67 2b3mA1 TRP 159 HB2 -0.00 0.02 0.14 -0.04 3.23 3.35 2b3mA1 TRP 159 HB3 0.00 -0.00 0.09 -0.04 3.23 3.28 2b3mA1 TRP 159 HD1 0.02 0.05 -0.08 -0.04 7.22 7.17 2b3mA1 TRP 159 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.08 2b3mA1 TRP 159 HE3 -0.00 -0.01 -0.06 -0.04 7.59 7.48 2b3mA1 TRP 159 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 2b3mA1 TRP 159 HZ3 -0.00 0.00 -0.07 -0.04 7.13 7.02 2b3mA1 TRP 159 HH2 0.00 -0.00 -0.05 -0.04 7.19 7.10