============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 23 1.000 26.384 -2.856 -13.544 -99.200 -91.000 TYR 28 0.840 18.103 -0.076 -8.476 -99.200 -91.000 HIS 52 0.900 37.992 28.751 16.772 -99.200 -91.000 PHE 67 1.000 27.693 20.077 -3.662 -99.200 -91.000 HIS 71 0.900 30.116 22.470 2.208 -99.200 -91.000 PHE 105 1.000 33.461 4.989 -0.782 -99.200 -91.000 TRP 114 1.040 44.080 10.144 -7.749 -99.200 -91.000 TRP6 114 1.020 45.412 8.378 -6.938 -99.200 -91.000 PHE 123 1.000 54.757 27.301 1.026 -99.200 -91.000 PHE 126 1.000 51.709 28.177 4.919 -99.200 -91.000 PHE 138 1.000 51.568 8.382 3.786 -99.200 -91.000 PHE 152 1.000 53.869 19.350 7.703 -99.200 -91.000 TYR 182 0.840 60.216 20.553 9.801 -99.200 -91.000 TYR 185 0.840 48.761 19.487 19.434 -99.200 -91.000 PHE 187 1.000 44.458 15.597 15.750 -99.200 -91.000 PHE 190 1.000 44.438 0.547 16.912 -99.200 -91.000 PHE 209 1.000 52.360 7.396 13.363 -99.200 -91.000 PHE 227 1.000 47.835 5.750 24.044 -99.200 -91.000 PHE 245 1.000 39.577 12.923 18.593 -99.200 -91.000 PHE 249 1.000 43.467 17.454 20.483 -99.200 -91.000 PHE 265 1.000 34.793 22.141 21.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h49B1 LEU 4 HA 0.01 -0.17 0.18 -0.75 4.35 3.61 3h49B1 LEU 4 HB2 0.01 -0.09 -0.01 -0.04 1.64 1.51 3h49B1 LEU 4 HB3 0.01 0.29 -0.12 -0.04 1.64 1.78 3h49B1 LEU 4 HG 0.01 -0.08 -0.18 -0.04 1.64 1.35 3h49B1 LEU 4 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 3h49B1 LEU 4 HD23 -0.01 0.02 -0.40 -0.04 0.89 0.46 3h49B1 ASP 5 H 0.02 0.38 0.22 -0.55 8.40 8.47 3h49B1 ASP 5 HA -0.01 0.20 0.98 -0.75 4.63 5.05 3h49B1 ASP 5 HB2 0.05 0.07 0.12 -0.04 2.71 2.90 3h49B1 ASP 5 HB3 -0.04 -0.03 -0.02 -0.04 2.70 2.57 3h49B1 VAL 6 H -0.01 0.46 0.30 -0.55 8.24 8.45 3h49B1 VAL 6 HA -0.05 0.39 1.15 -0.75 4.13 4.87 3h49B1 VAL 6 HB -0.02 -0.04 -0.02 -0.04 2.12 2.00 3h49B1 VAL 6 HG13 -0.03 -0.03 -0.35 -0.04 0.97 0.52 3h49B1 VAL 6 HG23 -0.06 -0.00 -0.26 -0.04 0.95 0.58 3h49B1 ILE 7 H -0.07 0.69 0.35 -0.55 8.25 8.67 3h49B1 ILE 7 HA -0.03 0.15 0.97 -0.75 4.18 4.52 3h49B1 ILE 7 HB -0.18 0.03 0.13 -0.04 1.89 1.83 3h49B1 ILE 7 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.32 3h49B1 ILE 7 HG13 -0.06 0.04 -0.30 -0.04 1.21 0.84 3h49B1 ILE 7 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.59 3h49B1 ILE 7 HD13 -0.03 0.03 -0.23 -0.04 0.88 0.61 3h49B1 CYS 8 H -0.01 0.73 0.31 -0.55 8.50 8.99 3h49B1 CYS 8 HA -0.01 0.20 0.99 -0.75 4.58 5.00 3h49B1 CYS 8 HB2 -0.00 0.02 0.13 -0.04 2.97 3.08 3h49B1 CYS 8 HB3 -0.01 -0.09 -0.01 -0.04 2.97 2.82 3h49B1 ILE 9 H 0.00 0.60 0.35 -0.55 8.25 8.65 3h49B1 ILE 9 HA -0.01 0.22 0.96 -0.75 4.18 4.61 3h49B1 ILE 9 HB 0.02 -0.06 0.10 -0.04 1.89 1.91 3h49B1 ILE 9 HG12 0.01 0.08 -0.16 -0.04 1.49 1.37 3h49B1 ILE 9 HG13 0.00 0.01 -0.35 -0.04 1.21 0.83 3h49B1 ILE 9 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 3h49B1 ILE 9 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.78 3h49B1 GLY 10 H -0.01 0.38 0.21 -0.55 8.43 8.46 3h49B1 GLY 10 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 3h49B1 GLY 10 HA3 -0.02 0.09 0.50 -0.51 4.01 4.07 3h49B1 ALA 11 H -0.05 0.17 0.16 -0.55 8.40 8.14 3h49B1 ALA 11 HA -0.02 0.09 0.64 -0.75 4.34 4.29 3h49B1 ALA 11 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 3h49B1 ALA 12 H -0.01 0.21 0.23 -0.55 8.40 8.28 3h49B1 ALA 12 HA -0.01 0.09 0.81 -0.75 4.34 4.47 3h49B1 ALA 12 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 3h49B1 ILE 13 H -0.01 0.54 0.28 -0.55 8.25 8.51 3h49B1 ILE 13 HA 0.02 0.16 0.93 -0.75 4.18 4.53 3h49B1 ILE 13 HB -0.01 0.07 0.04 -0.04 1.89 1.96 3h49B1 ILE 13 HG12 -0.04 0.05 -0.48 -0.04 1.49 0.98 3h49B1 ILE 13 HG13 -0.02 0.06 -0.58 -0.04 1.21 0.63 3h49B1 ILE 13 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.52 3h49B1 ILE 13 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.55 3h49B1 VAL 14 H 0.01 0.55 0.30 -0.55 8.24 8.55 3h49B1 VAL 14 HA 0.03 0.31 1.10 -0.75 4.13 4.81 3h49B1 VAL 14 HB -0.01 -0.10 0.11 -0.04 2.12 2.08 3h49B1 VAL 14 HG13 -0.18 0.04 -0.23 -0.04 0.97 0.56 3h49B1 VAL 14 HG23 0.12 -0.03 -0.13 -0.04 0.95 0.86 3h49B1 ASP 15 H -0.02 1.05 0.30 -0.55 8.40 9.18 3h49B1 ASP 15 HA 0.01 0.12 1.01 -0.75 4.63 5.01 3h49B1 ASP 15 HB2 0.02 0.13 -0.00 -0.04 2.71 2.81 3h49B1 ASP 15 HB3 0.05 -0.03 -0.06 -0.04 2.70 2.62 3h49B1 ILE 16 H 0.03 0.56 0.23 -0.55 8.25 8.52 3h49B1 ILE 16 HA -0.04 0.46 0.90 -0.75 4.18 4.74 3h49B1 ILE 16 HB -0.01 -0.11 0.12 -0.04 1.89 1.85 3h49B1 ILE 16 HG12 -0.11 0.15 -0.24 -0.04 1.49 1.26 3h49B1 ILE 16 HG13 -0.06 -0.08 -0.55 -0.04 1.21 0.47 3h49B1 ILE 16 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.77 3h49B1 ILE 16 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.62 3h49B1 PRO 17 HA 0.03 -0.00 0.83 -0.51 4.44 4.78 3h49B1 PRO 17 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 3h49B1 PRO 17 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 3h49B1 PRO 17 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 3h49B1 PRO 17 HG3 0.03 0.03 0.03 -0.04 2.03 2.07 3h49B1 PRO 17 HD2 -0.01 0.38 0.28 -0.04 3.68 4.29 3h49B1 PRO 17 HD3 0.02 0.07 -0.13 -0.04 3.65 3.57 3h49B1 LEU 18 H -0.01 0.74 0.38 -0.55 8.37 8.94 3h49B1 LEU 18 HA 0.01 0.17 0.86 -0.75 4.35 4.63 3h49B1 LEU 18 HB2 -0.03 -0.04 0.30 -0.04 1.64 1.84 3h49B1 LEU 18 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3h49B1 LEU 18 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 3h49B1 LEU 18 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 3h49B1 LEU 18 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.77 3h49B1 GLN 19 H 0.02 0.33 0.11 -0.55 8.47 8.39 3h49B1 GLN 19 HA 0.02 0.17 0.83 -0.75 4.36 4.62 3h49B1 GLN 19 HB2 0.00 -0.02 -0.25 -0.04 2.15 1.84 3h49B1 GLN 19 HB3 0.01 0.01 -0.04 -0.04 2.02 1.96 3h49B1 GLN 19 HG2 0.02 0.01 -0.31 -0.04 2.40 2.08 3h49B1 GLN 19 HG3 0.01 0.03 -0.25 -0.04 2.39 2.14 3h49B1 GLN 19 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 3h49B1 GLN 19 HE22 0.00 0.23 -0.07 -0.04 7.69 7.82 3h49B1 PRO 20 HA 0.02 0.37 0.46 -0.51 4.44 4.79 3h49B1 PRO 20 HB2 0.04 -0.06 0.02 -0.04 2.28 2.24 3h49B1 PRO 20 HB3 0.03 0.00 -0.02 -0.04 2.02 1.99 3h49B1 PRO 20 HG2 0.09 0.02 0.14 -0.04 2.03 2.24 3h49B1 PRO 20 HG3 0.04 0.01 0.09 -0.04 2.03 2.12 3h49B1 PRO 20 HD2 0.05 0.08 0.49 -0.04 3.68 4.26 3h49B1 PRO 20 HD3 0.03 0.10 0.04 -0.04 3.65 3.77 3h49B1 VAL 21 H -0.00 0.68 0.30 -0.55 8.24 8.67 3h49B1 VAL 21 HA -0.05 0.20 0.89 -0.75 4.13 4.41 3h49B1 VAL 21 HB -0.20 -0.05 0.07 -0.04 2.12 1.90 3h49B1 VAL 21 HG13 -0.07 0.00 -0.32 -0.04 0.97 0.54 3h49B1 VAL 21 HG23 -0.06 0.05 -0.03 -0.04 0.95 0.87 3h49B1 SER 22 H -0.20 0.31 0.21 -0.55 8.46 8.24 3h49B1 SER 22 HA -0.02 0.17 0.50 -0.75 4.49 4.38 3h49B1 SER 22 HB2 0.01 -0.03 0.17 -0.04 3.95 4.05 3h49B1 SER 22 HB3 0.01 0.16 -0.15 -0.04 3.93 3.91 3h49B1 LYS 23 H 0.01 0.22 0.14 -0.55 8.42 8.24 3h49B1 LYS 23 HA 0.14 0.13 0.39 -0.75 4.32 4.22 3h49B1 LYS 23 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 3h49B1 LYS 23 HB3 0.04 0.05 0.09 -0.04 1.79 1.93 3h49B1 LYS 23 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 3h49B1 LYS 23 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 3h49B1 LYS 23 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3h49B1 LYS 23 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 3h49B1 LYS 23 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 3h49B1 LYS 23 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3h49B1 ASN 24 H 0.01 0.03 -0.55 -0.55 8.53 7.47 3h49B1 ASN 24 HA 0.06 0.09 0.34 -0.75 4.76 4.49 3h49B1 ASN 24 HB2 0.07 -0.01 0.03 -0.04 2.88 2.92 3h49B1 ASN 24 HB3 0.11 0.05 -0.07 -0.04 2.79 2.83 3h49B1 ASN 24 HD21 0.14 0.03 -0.04 -0.04 7.03 7.11 3h49B1 ASN 24 HD22 0.36 0.04 -0.12 -0.04 7.74 7.98 3h49B1 ILE 25 H -0.17 0.45 -0.35 -0.55 8.25 7.63 3h49B1 ILE 25 HA -0.28 0.07 0.37 -0.75 4.18 3.58 3h49B1 ILE 25 HB -0.47 0.04 0.06 -0.04 1.89 1.47 3h49B1 ILE 25 HG12 -0.15 0.10 0.06 -0.04 1.49 1.45 3h49B1 ILE 25 HG13 -0.74 0.05 -0.23 -0.04 1.21 0.25 3h49B1 ILE 25 HG23 -1.04 0.01 0.08 -0.04 0.93 -0.06 3h49B1 ILE 25 HD13 -0.26 -0.02 -0.05 -0.04 0.88 0.51 3h49B1 PHE 26 H 0.14 0.38 -0.32 -0.55 8.34 7.99 3h49B1 PHE 26 HA -0.02 0.17 0.63 -0.75 4.62 4.65 3h49B1 PHE 26 HB2 -0.03 0.12 0.10 -0.04 3.15 3.31 3h49B1 PHE 26 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.05 3h49B1 PHE 26 HD2 -0.04 0.02 0.04 -0.04 7.28 7.26 3h49B1 PHE 26 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 3h49B1 PHE 26 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.21 3h49B1 ASP 27 H 0.09 0.28 -0.27 -0.55 8.40 7.95 3h49B1 ASP 27 HA 0.07 0.14 0.70 -0.75 4.63 4.79 3h49B1 ASP 27 HB2 0.07 0.06 0.13 -0.04 2.71 2.93 3h49B1 ASP 27 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 3h49B1 VAL 28 H 0.06 0.23 -0.18 -0.55 8.24 7.80 3h49B1 VAL 28 HA 0.04 0.17 0.90 -0.75 4.13 4.48 3h49B1 VAL 28 HB 0.05 -0.08 0.09 -0.04 2.12 2.14 3h49B1 VAL 28 HG13 0.07 -0.00 -0.08 -0.04 0.97 0.92 3h49B1 VAL 28 HG23 0.15 0.02 -0.25 -0.04 0.95 0.84 3h49B1 ASP 29 H 0.02 0.09 0.13 -0.55 8.40 8.10 3h49B1 ASP 29 HA 0.01 0.17 0.54 -0.75 4.63 4.59 3h49B1 ASP 29 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 3h49B1 ASP 29 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 3h49B1 SER 30 H 0.02 0.13 -0.02 -0.55 8.46 8.04 3h49B1 SER 30 HA 0.02 0.17 0.73 -0.75 4.49 4.65 3h49B1 SER 30 HB2 0.00 0.01 -0.18 -0.04 3.95 3.74 3h49B1 SER 30 HB3 0.00 -0.03 0.02 -0.04 3.93 3.87 3h49B1 TYR 31 H 0.10 0.23 0.03 -0.55 8.29 8.09 3h49B1 TYR 31 HA -0.03 0.20 0.87 -0.75 4.56 4.85 3h49B1 TYR 31 HB2 -0.06 0.04 -0.07 -0.04 3.06 2.93 3h49B1 TYR 31 HB3 -0.06 -0.02 0.13 -0.04 2.98 2.99 3h49B1 TYR 31 HD2 -0.03 -0.00 -0.20 -0.04 7.15 6.88 3h49B1 TYR 31 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.77 3h49B1 PRO 32 HA -0.02 0.06 0.66 -0.51 4.44 4.63 3h49B1 PRO 32 HB2 -0.07 0.07 -0.05 -0.04 2.28 2.20 3h49B1 PRO 32 HB3 -0.05 -0.01 0.01 -0.04 2.02 1.93 3h49B1 PRO 32 HG2 -0.20 0.03 0.10 -0.04 2.03 1.91 3h49B1 PRO 32 HG3 -0.11 0.02 0.03 -0.04 2.03 1.93 3h49B1 PRO 32 HD2 -0.34 0.09 0.21 -0.04 3.68 3.60 3h49B1 PRO 32 HD3 -0.10 0.16 -0.07 -0.04 3.65 3.60 3h49B1 LEU 33 H 0.00 0.17 0.20 -0.55 8.37 8.19 3h49B1 LEU 33 HA -0.00 0.21 0.84 -0.75 4.35 4.65 3h49B1 LEU 33 HB2 0.03 -0.02 0.00 -0.04 1.64 1.61 3h49B1 LEU 33 HB3 0.03 0.03 0.14 -0.04 1.64 1.81 3h49B1 LEU 33 HG 0.16 0.03 -0.26 -0.04 1.64 1.53 3h49B1 LEU 33 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 3h49B1 LEU 33 HD23 0.18 0.06 -0.24 -0.04 0.89 0.85 3h49B1 GLU 34 H 0.00 0.24 0.20 -0.55 8.60 8.50 3h49B1 GLU 34 HA -0.01 0.09 0.52 -0.75 4.29 4.13 3h49B1 GLU 34 HB2 0.00 0.05 0.13 -0.04 2.09 2.24 3h49B1 GLU 34 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 3h49B1 GLU 34 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 3h49B1 GLU 34 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 3h49B1 ARG 35 H 0.01 0.14 -0.18 -0.55 8.46 7.88 3h49B1 ARG 35 HA 0.00 0.07 0.34 -0.75 4.34 4.00 3h49B1 ARG 35 HB2 0.01 0.21 -0.07 -0.04 1.90 2.01 3h49B1 ARG 35 HB3 0.01 -0.03 -0.11 -0.04 1.80 1.63 3h49B1 ARG 35 HG2 0.01 -0.04 -0.29 -0.04 1.67 1.30 3h49B1 ARG 35 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.62 3h49B1 ARG 35 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 3h49B1 ARG 35 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 3h49B1 ILE 36 H 0.00 0.26 0.03 -0.55 8.25 7.99 3h49B1 ILE 36 HA -0.00 0.23 0.72 -0.75 4.18 4.37 3h49B1 ILE 36 HB -0.01 -0.04 0.13 -0.04 1.89 1.93 3h49B1 ILE 36 HG12 0.01 0.13 0.05 -0.04 1.49 1.63 3h49B1 ILE 36 HG13 0.01 -0.11 -0.46 -0.04 1.21 0.61 3h49B1 ILE 36 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.79 3h49B1 ILE 36 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 3h49B1 ALA 37 H -0.02 0.36 0.05 -0.55 8.40 8.24 3h49B1 ALA 37 HA -0.05 0.19 0.69 -0.75 4.34 4.42 3h49B1 ALA 37 HB3 0.00 0.03 -0.02 -0.04 1.41 1.37 3h49B1 THR 39 HA 0.28 -0.08 0.27 -0.75 4.39 4.10 3h49B1 THR 39 HB 0.08 0.01 0.06 -0.04 4.32 4.42 3h49B1 THR 39 HG23 0.04 0.01 -0.27 -0.04 1.22 0.96 3h49B1 THR 40 H 0.16 0.08 0.15 -0.55 8.28 8.12 3h49B1 THR 40 HA 0.12 0.17 0.79 -0.75 4.39 4.72 3h49B1 THR 40 HB -0.17 -0.01 0.11 -0.04 4.32 4.21 3h49B1 THR 40 HG23 -0.22 -0.00 0.02 -0.04 1.22 0.97 3h49B1 GLY 41 H -0.01 0.64 0.34 -0.55 8.43 8.86 3h49B1 GLY 41 HA2 -0.02 0.15 0.62 -0.51 4.01 4.25 3h49B1 GLY 41 HA3 -0.02 -0.01 0.16 -0.51 4.01 3.63 3h49B1 GLY 42 H -0.04 0.13 0.02 -0.55 8.43 7.99 3h49B1 GLY 42 HA2 -0.05 0.01 0.41 -0.51 4.01 3.86 3h49B1 GLY 42 HA3 -0.04 0.30 0.87 -0.51 4.01 4.63 3h49B1 ASP 43 H -0.04 0.20 0.12 -0.55 8.40 8.14 3h49B1 ASP 43 HA -0.01 0.04 0.32 -0.75 4.63 4.22 3h49B1 ASP 43 HB2 -0.02 0.13 -0.02 -0.04 2.71 2.75 3h49B1 ASP 43 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.61 3h49B1 ALA 44 H -0.02 0.16 -0.23 -0.55 8.40 7.76 3h49B1 ALA 44 HA -0.01 0.07 0.25 -0.75 4.34 3.90 3h49B1 ALA 44 HB3 -0.01 0.06 -0.29 -0.04 1.41 1.13 3h49B1 ILE 45 H -0.01 0.18 -0.25 -0.55 8.25 7.62 3h49B1 ILE 45 HA 0.02 0.12 0.36 -0.75 4.18 3.92 3h49B1 ILE 45 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 3h49B1 ILE 45 HG12 -0.04 0.02 -0.14 -0.04 1.49 1.29 3h49B1 ILE 45 HG13 0.07 0.02 0.00 -0.04 1.21 1.25 3h49B1 ILE 45 HG23 -0.05 0.03 -0.16 -0.04 0.93 0.72 3h49B1 ILE 45 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 3h49B1 ASN 46 H -0.01 0.41 -0.35 -0.55 8.53 8.04 3h49B1 ASN 46 HA 0.02 0.09 0.30 -0.75 4.76 4.42 3h49B1 ASN 46 HB2 -0.00 0.03 0.03 -0.04 2.88 2.90 3h49B1 ASN 46 HB3 0.01 -0.07 -0.11 -0.04 2.79 2.58 3h49B1 ASN 46 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.88 3h49B1 ASN 46 HD22 -0.00 -0.08 -0.13 -0.04 7.74 7.49 3h49B1 GLU 47 H -0.00 0.61 -0.18 -0.55 8.60 8.48 3h49B1 GLU 47 HA -0.01 0.00 0.36 -0.75 4.29 3.89 3h49B1 GLU 47 HB2 -0.01 0.11 0.09 -0.04 2.09 2.23 3h49B1 GLU 47 HB3 -0.02 0.01 -0.10 -0.04 1.99 1.83 3h49B1 GLU 47 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 3h49B1 GLU 47 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 3h49B1 ALA 48 H 0.01 0.53 -0.20 -0.55 8.40 8.19 3h49B1 ALA 48 HA 0.01 0.02 0.26 -0.75 4.34 3.88 3h49B1 ALA 48 HB3 0.02 0.01 -0.03 -0.04 1.41 1.38 3h49B1 THR 49 H 0.05 0.45 -0.45 -0.55 8.28 7.79 3h49B1 THR 49 HA 0.03 0.09 0.37 -0.75 4.39 4.13 3h49B1 THR 49 HB 0.09 0.04 0.13 -0.04 4.32 4.54 3h49B1 THR 49 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.11 3h49B1 ILE 50 H 0.03 0.55 -0.05 -0.55 8.25 8.23 3h49B1 ILE 50 HA 0.02 0.04 0.31 -0.75 4.18 3.79 3h49B1 ILE 50 HB 0.01 0.06 0.06 -0.04 1.89 1.98 3h49B1 ILE 50 HG12 0.02 -0.13 -0.15 -0.04 1.49 1.19 3h49B1 ILE 50 HG13 0.03 0.18 0.02 -0.04 1.21 1.39 3h49B1 ILE 50 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.70 3h49B1 ILE 50 HD13 0.01 -0.04 -0.28 -0.04 0.88 0.52 3h49B1 ILE 51 H 0.02 0.67 -0.07 -0.55 8.25 8.32 3h49B1 ILE 51 HA 0.07 0.01 0.34 -0.75 4.18 3.84 3h49B1 ILE 51 HB 0.02 0.08 0.01 -0.04 1.89 1.96 3h49B1 ILE 51 HG12 -0.00 0.05 0.01 -0.04 1.49 1.51 3h49B1 ILE 51 HG13 -0.00 -0.01 0.06 -0.04 1.21 1.22 3h49B1 ILE 51 HG23 0.05 0.03 -0.19 -0.04 0.93 0.78 3h49B1 ILE 51 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.59 3h49B1 SER 52 H 0.02 0.45 -0.32 -0.55 8.46 8.06 3h49B1 SER 52 HA 0.02 0.18 0.45 -0.75 4.49 4.38 3h49B1 SER 52 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 3h49B1 SER 52 HB3 -0.02 0.11 0.05 -0.04 3.93 4.02 3h49B1 ARG 53 H 0.01 0.45 -0.18 -0.55 8.46 8.18 3h49B1 ARG 53 HA -0.01 0.08 0.51 -0.75 4.34 4.16 3h49B1 ARG 53 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 3h49B1 ARG 53 HB3 0.00 -0.14 0.08 -0.04 1.80 1.70 3h49B1 ARG 53 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 3h49B1 ARG 53 HG3 -0.01 0.25 0.08 -0.04 1.67 1.95 3h49B1 ARG 53 HD2 0.02 -0.10 -0.18 -0.04 3.22 2.91 3h49B1 ARG 53 HD3 0.00 -0.07 -0.01 -0.04 3.22 3.11 3h49B1 LEU 54 H 0.04 0.42 -0.45 -0.55 8.37 7.84 3h49B1 LEU 54 HA 0.05 -0.08 0.59 -0.75 4.35 4.15 3h49B1 LEU 54 HB2 0.14 0.15 0.10 -0.04 1.64 1.99 3h49B1 LEU 54 HB3 0.18 -0.06 0.10 -0.04 1.64 1.83 3h49B1 LEU 54 HG 0.07 0.15 -0.10 -0.04 1.64 1.72 3h49B1 LEU 54 HD13 0.19 -0.03 -0.17 -0.04 0.93 0.89 3h49B1 LEU 54 HD23 0.12 -0.03 -0.09 -0.04 0.89 0.85 3h49B1 GLY 55 H -0.04 0.40 -0.63 -0.55 8.43 7.62 3h49B1 GLY 55 HA2 -0.11 0.03 0.24 -0.51 4.01 3.67 3h49B1 GLY 55 HA3 -0.21 0.06 0.63 -0.51 4.01 3.98 3h49B1 HIS 56 H 0.00 0.45 0.03 -0.55 8.41 8.35 3h49B1 HIS 56 HA -0.02 0.15 0.98 -0.75 4.63 4.98 3h49B1 HIS 56 HB2 -0.02 -0.01 -0.05 -0.04 3.26 3.15 3h49B1 HIS 56 HB3 -0.03 -0.02 -0.09 -0.04 3.20 3.02 3h49B1 HIS 56 HD2 -0.03 -0.06 -0.14 -0.04 6.97 6.69 3h49B1 HIS 56 HE1 -0.07 0.01 -0.13 -0.04 7.75 7.51 3h49B1 ARG 57 H 0.04 0.17 0.16 -0.55 8.46 8.28 3h49B1 ARG 57 HA 0.01 0.12 0.48 -0.75 4.34 4.19 3h49B1 ARG 57 HB2 0.01 0.05 0.18 -0.04 1.90 2.09 3h49B1 ARG 57 HB3 0.02 -0.12 0.22 -0.04 1.80 1.87 3h49B1 ARG 57 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 3h49B1 ARG 57 HG3 -0.00 0.07 0.11 -0.04 1.67 1.80 3h49B1 ARG 57 HD2 0.01 0.15 0.04 -0.04 3.22 3.37 3h49B1 ARG 57 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 3h49B1 THR 58 H 0.01 0.27 0.35 -0.55 8.28 8.36 3h49B1 THR 58 HA 0.00 0.29 1.13 -0.75 4.39 5.06 3h49B1 THR 58 HB 0.01 0.01 0.08 -0.04 4.32 4.38 3h49B1 THR 58 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.02 3h49B1 ALA 59 H -0.00 0.65 0.46 -0.55 8.40 8.96 3h49B1 ALA 59 HA 0.00 0.14 1.04 -0.75 4.34 4.77 3h49B1 ALA 59 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3h49B1 LEU 60 H 0.01 0.74 0.23 -0.55 8.37 8.80 3h49B1 LEU 60 HA 0.00 0.31 0.93 -0.75 4.35 4.85 3h49B1 LEU 60 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.46 3h49B1 LEU 60 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 3h49B1 LEU 60 HG 0.00 0.09 -0.16 -0.04 1.64 1.53 3h49B1 LEU 60 HD13 0.00 0.06 -0.14 -0.04 0.93 0.81 3h49B1 LEU 60 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.71 3h49B1 SER 62 HA -0.01 -0.09 0.25 -0.75 4.49 3.89 3h49B1 SER 62 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 3h49B1 SER 62 HB3 0.00 -0.01 -0.12 -0.04 3.93 3.77 3h49B1 ARG 63 H 0.00 0.11 0.14 -0.55 8.46 8.16 3h49B1 ARG 63 HA 0.01 0.37 0.92 -0.75 4.34 4.87 3h49B1 ARG 63 HB2 0.00 -0.00 -0.14 -0.04 1.90 1.72 3h49B1 ARG 63 HB3 0.01 -0.07 0.03 -0.04 1.80 1.74 3h49B1 ARG 63 HG2 0.02 -0.05 -0.21 -0.04 1.67 1.38 3h49B1 ARG 63 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 3h49B1 ARG 63 HD2 0.01 -0.04 -0.13 -0.04 3.22 3.03 3h49B1 ARG 63 HD3 0.03 -0.03 -0.30 -0.04 3.22 2.88 3h49B1 ILE 64 H 0.02 0.80 0.35 -0.55 8.25 8.86 3h49B1 ILE 64 HA 0.03 0.04 0.88 -0.75 4.18 4.38 3h49B1 ILE 64 HB 0.03 -0.16 0.17 -0.04 1.89 1.88 3h49B1 ILE 64 HG12 0.02 0.16 -0.06 -0.04 1.49 1.56 3h49B1 ILE 64 HG13 0.02 0.01 -0.17 -0.04 1.21 1.03 3h49B1 ILE 64 HG23 0.02 0.01 -0.15 -0.04 0.93 0.78 3h49B1 ILE 64 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 3h49B1 GLY 65 H 0.03 -0.07 0.12 -0.55 8.43 7.96 3h49B1 GLY 65 HA2 0.02 0.43 0.75 -0.51 4.01 4.70 3h49B1 GLY 65 HA3 0.03 0.09 0.34 -0.51 4.01 3.95 3h49B1 LYS 66 H 0.02 0.33 -0.00 -0.55 8.42 8.21 3h49B1 LYS 66 HA 0.02 0.17 0.67 -0.75 4.32 4.43 3h49B1 LYS 66 HB2 0.02 0.00 0.16 -0.04 1.87 2.00 3h49B1 LYS 66 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 3h49B1 LYS 66 HG2 0.02 0.08 -0.14 -0.04 1.46 1.37 3h49B1 LYS 66 HG3 0.02 -0.10 -0.45 -0.04 1.46 0.89 3h49B1 LYS 66 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.58 3h49B1 LYS 66 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3h49B1 LYS 66 HE2 0.01 0.04 -0.05 -0.04 2.99 2.96 3h49B1 LYS 66 HE3 0.01 0.11 -0.14 -0.04 2.99 2.93 3h49B1 ASP 67 H 0.03 0.27 -0.21 -0.55 8.40 7.94 3h49B1 ASP 67 HA 0.02 0.30 0.76 -0.75 4.63 4.95 3h49B1 ASP 67 HB2 0.02 -0.09 0.18 -0.04 2.71 2.78 3h49B1 ASP 67 HB3 0.02 0.21 -0.09 -0.04 2.70 2.80 3h49B1 ALA 68 H 0.03 0.23 0.15 -0.55 8.40 8.26 3h49B1 ALA 68 HA 0.05 0.14 0.41 -0.75 4.34 4.18 3h49B1 ALA 68 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 3h49B1 ALA 69 H 0.03 0.08 -0.09 -0.55 8.40 7.87 3h49B1 ALA 69 HA 0.06 0.18 0.40 -0.75 4.34 4.22 3h49B1 ALA 69 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3h49B1 GLY 70 H 0.05 -0.04 -0.34 -0.55 8.43 7.56 3h49B1 GLY 70 HA2 0.06 0.06 0.40 -0.51 4.01 4.01 3h49B1 GLY 70 HA3 0.05 0.17 0.32 -0.51 4.01 4.04 3h49B1 GLN 71 H 0.07 0.51 -0.12 -0.55 8.47 8.37 3h49B1 GLN 71 HA 0.04 0.05 0.39 -0.75 4.36 4.09 3h49B1 GLN 71 HB2 0.05 0.02 0.06 -0.04 2.15 2.23 3h49B1 GLN 71 HB3 0.08 0.10 0.10 -0.04 2.02 2.26 3h49B1 GLN 71 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.37 3h49B1 GLN 71 HG3 0.05 -0.00 -0.10 -0.04 2.39 2.30 3h49B1 GLN 71 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 3h49B1 GLN 71 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 3h49B1 PHE 72 H 0.22 0.43 -0.25 -0.55 8.34 8.18 3h49B1 PHE 72 HA 0.03 0.03 0.39 -0.75 4.62 4.31 3h49B1 PHE 72 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 3h49B1 PHE 72 HB3 0.01 0.14 0.14 -0.04 3.06 3.32 3h49B1 PHE 72 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.14 3h49B1 PHE 72 HE2 -0.01 -0.06 -0.11 -0.04 7.38 7.16 3h49B1 PHE 72 HZ 0.02 -0.00 0.06 -0.04 7.32 7.36 3h49B1 ILE 73 H 0.16 0.41 -0.24 -0.55 8.25 8.03 3h49B1 ILE 73 HA -0.02 0.01 0.43 -0.75 4.18 3.85 3h49B1 ILE 73 HB 0.06 0.14 0.15 -0.04 1.89 2.20 3h49B1 ILE 73 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 3h49B1 ILE 73 HG13 0.18 0.09 -0.05 -0.04 1.21 1.39 3h49B1 ILE 73 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 3h49B1 ILE 73 HD13 0.05 -0.07 -0.27 -0.04 0.88 0.55 3h49B1 LEU 74 H 0.02 0.50 -0.08 -0.55 8.37 8.26 3h49B1 LEU 74 HA 0.00 0.05 0.41 -0.75 4.35 4.06 3h49B1 LEU 74 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 3h49B1 LEU 74 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 3h49B1 LEU 74 HG 0.02 0.11 0.01 -0.04 1.64 1.74 3h49B1 LEU 74 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 3h49B1 LEU 74 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 3h49B1 ASP 75 H -0.05 0.57 -0.21 -0.55 8.40 8.16 3h49B1 ASP 75 HA -0.05 0.02 0.44 -0.75 4.63 4.29 3h49B1 ASP 75 HB2 -0.16 0.10 0.16 -0.04 2.71 2.77 3h49B1 ASP 75 HB3 -0.08 -0.04 0.03 -0.04 2.70 2.57 3h49B1 HIS 76 H -0.15 0.56 -0.09 -0.55 8.41 8.19 3h49B1 HIS 76 HA -0.19 0.02 0.42 -0.75 4.63 4.12 3h49B1 HIS 76 HB2 -0.50 0.01 0.14 -0.04 3.26 2.87 3h49B1 HIS 76 HB3 -0.21 0.08 0.19 -0.04 3.20 3.22 3h49B1 HIS 76 HD2 -0.06 0.02 -0.24 -0.04 6.97 6.65 3h49B1 HIS 76 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 3h49B1 CYS 77 H 0.01 0.53 -0.18 -0.55 8.50 8.32 3h49B1 CYS 77 HA -0.05 -0.00 0.35 -0.75 4.58 4.12 3h49B1 CYS 77 HB2 -0.00 0.09 0.13 -0.04 2.97 3.15 3h49B1 CYS 77 HB3 -0.00 0.14 -0.02 -0.04 2.97 3.05 3h49B1 ARG 78 H -0.06 0.46 -0.24 -0.55 8.46 8.07 3h49B1 ARG 78 HA -0.04 0.02 0.44 -0.75 4.34 4.00 3h49B1 ARG 78 HB2 -0.05 0.11 0.21 -0.04 1.90 2.13 3h49B1 ARG 78 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 3h49B1 ARG 78 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 3h49B1 ARG 78 HG3 -0.03 0.49 0.15 -0.04 1.67 2.24 3h49B1 ARG 78 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3h49B1 ARG 78 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 3h49B1 LYS 79 H -0.12 0.56 -0.05 -0.55 8.42 8.26 3h49B1 LYS 79 HA -0.08 0.01 0.42 -0.75 4.32 3.93 3h49B1 LYS 79 HB2 -0.19 0.08 0.13 -0.04 1.87 1.85 3h49B1 LYS 79 HB3 -0.11 -0.02 0.07 -0.04 1.79 1.70 3h49B1 LYS 79 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.35 3h49B1 LYS 79 HG3 -0.09 0.18 0.10 -0.04 1.46 1.61 3h49B1 LYS 79 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 3h49B1 LYS 79 HD3 -0.06 0.00 0.01 -0.04 1.68 1.60 3h49B1 LYS 79 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.90 3h49B1 LYS 79 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3h49B1 GLU 80 H -0.20 0.34 -0.38 -0.55 8.60 7.81 3h49B1 GLU 80 HA -0.12 0.13 0.67 -0.75 4.29 4.22 3h49B1 GLU 80 HB2 -0.18 -0.03 0.01 -0.04 2.09 1.85 3h49B1 GLU 80 HB3 -0.11 -0.02 0.08 -0.04 1.99 1.90 3h49B1 GLU 80 HG2 -0.66 0.17 -0.01 -0.04 2.34 1.80 3h49B1 GLU 80 HG3 -0.51 -0.13 -0.06 -0.04 2.34 1.60 3h49B1 ASN 81 H -0.08 0.32 -0.39 -0.55 8.53 7.84 3h49B1 ASN 81 HA -0.04 0.02 0.32 -0.75 4.76 4.31 3h49B1 ASN 81 HB2 -0.04 -0.00 -0.12 -0.04 2.88 2.68 3h49B1 ASN 81 HB3 -0.03 0.18 0.14 -0.04 2.79 3.03 3h49B1 ASN 81 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.96 3h49B1 ASN 81 HD22 -0.02 0.05 0.06 -0.04 7.74 7.78 3h49B1 ILE 82 H -0.05 0.65 0.01 -0.55 8.25 8.32 3h49B1 ILE 82 HA -0.01 0.17 0.69 -0.75 4.18 4.28 3h49B1 ILE 82 HB -0.01 -0.12 0.07 -0.04 1.89 1.79 3h49B1 ILE 82 HG12 0.00 0.09 -0.19 -0.04 1.49 1.35 3h49B1 ILE 82 HG13 -0.03 0.08 -0.27 -0.04 1.21 0.95 3h49B1 ILE 82 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.60 3h49B1 ILE 82 HD13 0.05 -0.05 -0.23 -0.04 0.88 0.61 3h49B1 ASP 83 H -0.00 0.71 0.42 -0.55 8.40 8.97 3h49B1 ASP 83 HA -0.00 0.01 0.48 -0.75 4.63 4.36 3h49B1 ASP 83 HB2 0.00 0.13 0.15 -0.04 2.71 2.95 3h49B1 ASP 83 HB3 0.00 -0.06 0.32 -0.04 2.70 2.93 3h49B1 ILE 84 H -0.00 0.17 0.21 -0.55 8.25 8.08 3h49B1 ILE 84 HA 0.00 0.28 1.04 -0.75 4.18 4.74 3h49B1 ILE 84 HB 0.00 -0.02 0.20 -0.04 1.89 2.03 3h49B1 ILE 84 HG12 -0.00 0.09 0.07 -0.04 1.49 1.60 3h49B1 ILE 84 HG13 -0.00 -0.01 -0.11 -0.04 1.21 1.04 3h49B1 ILE 84 HG23 0.01 0.06 -0.17 -0.04 0.93 0.79 3h49B1 ILE 84 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 3h49B1 GLN 85 H 0.00 0.11 -0.00 -0.55 8.47 8.03 3h49B1 GLN 85 HA 0.00 0.10 0.44 -0.75 4.36 4.15 3h49B1 GLN 85 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 3h49B1 GLN 85 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 3h49B1 GLN 85 HG2 0.00 0.02 0.05 -0.04 2.40 2.44 3h49B1 GLN 85 HG3 0.00 -0.07 0.06 -0.04 2.39 2.35 3h49B1 GLN 85 HE21 0.00 0.04 0.00 -0.04 6.97 6.98 3h49B1 GLN 85 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 3h49B1 SER 86 H 0.01 0.06 -0.30 -0.55 8.46 7.68 3h49B1 SER 86 HA -0.00 0.14 0.64 -0.75 4.49 4.51 3h49B1 SER 86 HB2 0.01 0.08 -0.05 -0.04 3.95 3.94 3h49B1 SER 86 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 3h49B1 LEU 87 H 0.00 0.12 -0.36 -0.55 8.37 7.59 3h49B1 LEU 87 HA 0.00 0.20 0.64 -0.75 4.35 4.43 3h49B1 LEU 87 HB2 0.01 0.01 0.15 -0.04 1.64 1.76 3h49B1 LEU 87 HB3 0.01 0.06 0.16 -0.04 1.64 1.83 3h49B1 LEU 87 HG 0.01 -0.01 -0.38 -0.04 1.64 1.21 3h49B1 LEU 87 HD13 0.01 0.03 -0.24 -0.04 0.93 0.69 3h49B1 LEU 87 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.72 3h49B1 LYS 88 H -0.00 0.52 0.41 -0.55 8.42 8.79 3h49B1 LYS 88 HA 0.00 0.05 0.57 -0.75 4.32 4.19 3h49B1 LYS 88 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 3h49B1 LYS 88 HB3 -0.00 0.10 0.34 -0.04 1.79 2.19 3h49B1 LYS 88 HG2 0.00 -0.08 -0.09 -0.04 1.46 1.26 3h49B1 LYS 88 HG3 0.01 -0.09 -0.47 -0.04 1.46 0.87 3h49B1 LYS 88 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 3h49B1 LYS 88 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 3h49B1 LYS 88 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.80 3h49B1 LYS 88 HE3 0.01 -0.00 -0.17 -0.04 2.99 2.78 3h49B1 GLN 89 H 0.01 0.23 0.19 -0.55 8.47 8.35 3h49B1 GLN 89 HA 0.02 0.22 0.80 -0.75 4.36 4.64 3h49B1 GLN 89 HB2 0.01 0.00 0.12 -0.04 2.15 2.25 3h49B1 GLN 89 HB3 0.01 -0.09 -0.14 -0.04 2.02 1.77 3h49B1 GLN 89 HG2 0.02 -0.01 -0.15 -0.04 2.40 2.22 3h49B1 GLN 89 HG3 0.01 0.15 -0.25 -0.04 2.39 2.26 3h49B1 GLN 89 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 3h49B1 GLN 89 HE22 0.02 -0.06 -0.07 -0.04 7.69 7.53 3h49B1 ASP 90 H 0.02 0.87 0.31 -0.55 8.40 9.04 3h49B1 ASP 90 HA 0.01 0.15 0.90 -0.75 4.63 4.93 3h49B1 ASP 90 HB2 0.02 0.08 -0.13 -0.04 2.71 2.64 3h49B1 ASP 90 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 3h49B1 VAL 91 H 0.01 0.26 0.16 -0.55 8.24 8.12 3h49B1 VAL 91 HA 0.01 0.00 0.51 -0.75 4.13 3.91 3h49B1 VAL 91 HB 0.01 0.04 0.13 -0.04 2.12 2.26 3h49B1 VAL 91 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3h49B1 VAL 91 HG23 0.01 0.01 0.10 -0.04 0.95 1.04 3h49B1 SER 92 H 0.01 0.03 -0.32 -0.55 8.46 7.64 3h49B1 SER 92 HA 0.01 0.20 0.65 -0.75 4.49 4.59 3h49B1 SER 92 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 3h49B1 SER 92 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 3h49B1 ILE 93 H 0.02 0.33 -0.37 -0.55 8.25 7.68 3h49B1 ILE 93 HA 0.02 0.25 0.90 -0.75 4.18 4.60 3h49B1 ILE 93 HB 0.04 0.03 -0.04 -0.04 1.89 1.88 3h49B1 ILE 93 HG12 0.03 0.05 -0.11 -0.04 1.49 1.42 3h49B1 ILE 93 HG13 0.03 -0.15 -0.54 -0.04 1.21 0.52 3h49B1 ILE 93 HG23 0.03 0.00 -0.29 -0.04 0.93 0.63 3h49B1 ILE 93 HD13 0.04 0.01 -0.29 -0.04 0.88 0.59 3h49B1 ASP 94 H 0.03 0.25 0.10 -0.55 8.40 8.24 3h49B1 ASP 94 HA 0.03 0.12 0.82 -0.75 4.63 4.84 3h49B1 ASP 94 HB2 0.03 -0.03 0.05 -0.04 2.71 2.71 3h49B1 ASP 94 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 3h49B1 THR 95 H 0.03 0.08 0.14 -0.55 8.28 7.99 3h49B1 THR 95 HA 0.04 0.05 0.56 -0.75 4.39 4.29 3h49B1 THR 95 HB 0.03 -0.07 0.06 -0.04 4.32 4.31 3h49B1 THR 95 HG23 0.04 0.11 -0.14 -0.04 1.22 1.19 3h49B1 SER 96 H 0.05 0.12 0.30 -0.55 8.46 8.38 3h49B1 SER 96 HA 0.07 0.04 0.54 -0.75 4.49 4.38 3h49B1 SER 96 HB2 0.03 0.07 0.18 -0.04 3.95 4.19 3h49B1 SER 96 HB3 0.05 0.10 -0.01 -0.04 3.93 4.03 3h49B1 ILE 97 H 0.04 0.16 0.26 -0.55 8.25 8.16 3h49B1 ILE 97 HA 0.01 0.32 0.99 -0.75 4.18 4.74 3h49B1 ILE 97 HB 0.02 -0.06 0.14 -0.04 1.89 1.95 3h49B1 ILE 97 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.40 3h49B1 ILE 97 HG13 0.02 0.10 -0.26 -0.04 1.21 1.02 3h49B1 ILE 97 HG23 -0.00 0.02 -0.26 -0.04 0.93 0.64 3h49B1 ILE 97 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.77 3h49B1 ASN 98 H 0.01 0.84 0.33 -0.55 8.53 9.16 3h49B1 ASN 98 HA 0.05 0.17 0.99 -0.75 4.76 5.23 3h49B1 ASN 98 HB2 -0.02 0.04 0.10 -0.04 2.88 2.95 3h49B1 ASN 98 HB3 0.01 0.01 -0.10 -0.04 2.79 2.68 3h49B1 ASN 98 HD21 -0.15 -0.01 -0.11 -0.04 7.03 6.72 3h49B1 ASN 98 HD22 -0.21 0.01 -0.12 -0.04 7.74 7.38 3h49B1 VAL 99 H 0.09 0.65 0.33 -0.55 8.24 8.76 3h49B1 VAL 99 HA 0.06 0.22 0.93 -0.75 4.13 4.58 3h49B1 VAL 99 HB 0.06 -0.07 0.22 -0.04 2.12 2.28 3h49B1 VAL 99 HG13 0.01 0.02 -0.11 -0.04 0.97 0.86 3h49B1 VAL 99 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 3h49B1 GLY 100 H 0.07 0.57 0.20 -0.55 8.43 8.73 3h49B1 GLY 100 HA2 0.01 0.20 0.92 -0.51 4.01 4.63 3h49B1 GLY 100 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 3h49B1 LEU 101 H -0.16 0.72 0.32 -0.55 8.37 8.70 3h49B1 LEU 101 HA -0.05 0.15 0.82 -0.75 4.35 4.51 3h49B1 LEU 101 HB2 -0.08 -0.10 0.19 -0.04 1.64 1.61 3h49B1 LEU 101 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.53 3h49B1 LEU 101 HG -0.02 0.04 -0.16 -0.04 1.64 1.46 3h49B1 LEU 101 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 3h49B1 LEU 101 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 3h49B1 VAL 102 H -0.04 0.77 0.29 -0.55 8.24 8.70 3h49B1 VAL 102 HA -0.08 0.29 1.12 -0.75 4.13 4.71 3h49B1 VAL 102 HB -0.02 -0.06 0.00 -0.04 2.12 2.01 3h49B1 VAL 102 HG13 -0.02 0.10 -0.18 -0.04 0.97 0.83 3h49B1 VAL 102 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 3h49B1 THR 103 H -0.04 0.53 0.26 -0.55 8.28 8.48 3h49B1 THR 103 HA -0.00 0.18 0.81 -0.75 4.39 4.62 3h49B1 THR 103 HB -0.00 -0.09 0.19 -0.04 4.32 4.38 3h49B1 THR 103 HG23 -0.02 0.06 0.02 -0.04 1.22 1.24 3h49B1 GLU 104 H 0.01 0.16 0.17 -0.55 8.60 8.39 3h49B1 GLU 104 HA 0.01 0.12 0.37 -0.75 4.29 4.03 3h49B1 GLU 104 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 3h49B1 GLU 104 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 3h49B1 GLU 104 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 3h49B1 GLU 104 HG3 0.02 0.06 0.09 -0.04 2.34 2.46 3h49B1 ASP 105 H -0.00 0.00 -0.24 -0.55 8.40 7.62 3h49B1 ASP 105 HA 0.00 0.19 0.48 -0.75 4.63 4.55 3h49B1 ASP 105 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 3h49B1 ASP 105 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 3h49B1 GLY 106 H -0.00 0.54 -0.41 -0.55 8.43 8.01 3h49B1 GLY 106 HA2 -0.00 0.05 0.28 -0.51 4.01 3.82 3h49B1 GLY 106 HA3 0.00 0.16 0.70 -0.51 4.01 4.36 3h49B1 GLU 107 H -0.01 -0.09 -0.44 -0.55 8.60 7.51 3h49B1 GLU 107 HA -0.02 0.08 0.38 -0.75 4.29 3.98 3h49B1 GLU 107 HB2 -0.01 0.02 0.04 -0.04 2.09 2.09 3h49B1 GLU 107 HB3 -0.03 -0.13 0.03 -0.04 1.99 1.83 3h49B1 GLU 107 HG2 -0.04 0.05 -0.10 -0.04 2.34 2.20 3h49B1 GLU 107 HG3 -0.02 0.04 0.06 -0.04 2.34 2.37 3h49B1 ARG 108 H -0.09 0.21 0.24 -0.55 8.46 8.26 3h49B1 ARG 108 HA -0.15 0.22 0.74 -0.75 4.34 4.39 3h49B1 ARG 108 HB2 -0.32 -0.00 -0.09 -0.04 1.90 1.45 3h49B1 ARG 108 HB3 -0.14 0.12 -0.42 -0.04 1.80 1.32 3h49B1 ARG 108 HG2 -0.16 -0.06 -0.03 -0.04 1.67 1.38 3h49B1 ARG 108 HG3 -0.82 -0.04 -0.30 -0.04 1.67 0.48 3h49B1 ARG 108 HD2 0.12 -0.06 -0.10 -0.04 3.22 3.14 3h49B1 ARG 108 HD3 -0.08 -0.05 -0.14 -0.04 3.22 2.91 3h49B1 THR 109 H -0.28 0.49 0.36 -0.55 8.28 8.30 3h49B1 THR 109 HA -0.28 0.15 0.80 -0.75 4.39 4.30 3h49B1 THR 109 HB -0.05 0.01 0.16 -0.04 4.32 4.40 3h49B1 THR 109 HG23 -0.07 0.00 -0.09 -0.04 1.22 1.02 3h49B1 PHE 110 H 0.07 0.18 0.19 -0.55 8.34 8.23 3h49B1 PHE 110 HA 0.02 0.36 1.19 -0.75 4.62 5.44 3h49B1 PHE 110 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.07 3h49B1 PHE 110 HB3 0.03 0.01 -0.09 -0.04 3.06 2.97 3h49B1 PHE 110 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 3h49B1 PHE 110 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 3h49B1 PHE 110 HZ 0.01 0.02 -0.11 -0.04 7.32 7.19 3h49B1 VAL 111 H 0.18 0.63 0.33 -0.55 8.24 8.83 3h49B1 VAL 111 HA 0.09 0.12 0.87 -0.75 4.13 4.46 3h49B1 VAL 111 HB 0.07 -0.03 0.23 -0.04 2.12 2.35 3h49B1 VAL 111 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 3h49B1 VAL 111 HG23 0.06 0.01 -0.10 -0.04 0.95 0.88 3h49B1 THR 112 H 0.09 0.19 0.15 -0.55 8.28 8.16 3h49B1 THR 112 HA 0.08 0.30 1.12 -0.75 4.39 5.15 3h49B1 THR 112 HB 0.13 -0.06 0.04 -0.04 4.32 4.40 3h49B1 THR 112 HG23 0.09 0.02 -0.24 -0.04 1.22 1.04 3h49B1 ASN 113 H 0.11 0.18 0.14 -0.55 8.53 8.42 3h49B1 ASN 113 HA 0.03 0.21 0.92 -0.75 4.76 5.17 3h49B1 ASN 113 HB2 0.05 0.14 0.11 -0.04 2.88 3.14 3h49B1 ASN 113 HB3 0.09 -0.10 0.28 -0.04 2.79 3.02 3h49B1 ASN 113 HD21 0.02 0.07 -0.14 -0.04 7.03 6.95 3h49B1 ASN 113 HD22 0.04 0.03 -0.04 -0.04 7.74 7.73 3h49B1 ARG 114 H -0.05 0.28 0.11 -0.55 8.46 8.25 3h49B1 ARG 114 HA -0.29 0.08 0.33 -0.75 4.34 3.71 3h49B1 ARG 114 HB2 -0.18 -0.02 0.09 -0.04 1.90 1.74 3h49B1 ARG 114 HB3 -0.42 0.06 0.02 -0.04 1.80 1.42 3h49B1 ARG 114 HG2 -0.17 0.02 0.06 -0.04 1.67 1.54 3h49B1 ARG 114 HG3 -0.09 0.01 0.07 -0.04 1.67 1.62 3h49B1 ARG 114 HD2 -0.15 -0.00 0.02 -0.04 3.22 3.05 3h49B1 ARG 114 HD3 -0.24 0.03 0.03 -0.04 3.22 2.99 3h49B1 ASN 115 H -0.10 -0.03 -0.50 -0.55 8.53 7.36 3h49B1 ASN 115 HA -0.22 0.28 0.89 -0.75 4.76 4.96 3h49B1 ASN 115 HB2 -0.05 -0.05 0.01 -0.04 2.88 2.75 3h49B1 ASN 115 HB3 -0.05 0.04 0.15 -0.04 2.79 2.89 3h49B1 ASN 115 HD21 -0.10 0.04 -0.05 -0.04 7.03 6.88 3h49B1 ASN 115 HD22 -0.07 -0.02 -0.03 -0.04 7.74 7.58 3h49B1 GLY 116 H 0.14 0.52 -0.12 -0.55 8.43 8.42 3h49B1 GLY 116 HA2 0.09 0.16 0.39 -0.51 4.01 4.15 3h49B1 GLY 116 HA3 0.18 -0.06 0.37 -0.51 4.01 3.99 3h49B1 SER 117 H 0.09 0.35 0.30 -0.55 8.46 8.65 3h49B1 SER 117 HA 0.09 0.09 0.29 -0.75 4.49 4.21 3h49B1 SER 117 HB2 0.04 0.33 0.06 -0.04 3.95 4.34 3h49B1 SER 117 HB3 0.05 -0.02 -0.01 -0.04 3.93 3.91 3h49B1 LEU 118 H 0.09 -0.02 -0.30 -0.55 8.37 7.59 3h49B1 LEU 118 HA -0.05 0.03 0.41 -0.75 4.35 3.98 3h49B1 LEU 118 HB2 -0.08 -0.04 0.04 -0.04 1.64 1.51 3h49B1 LEU 118 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.51 3h49B1 LEU 118 HG -0.26 -0.03 -0.01 -0.04 1.64 1.29 3h49B1 LEU 118 HD13 -0.20 -0.01 -0.03 -0.04 0.93 0.65 3h49B1 LEU 118 HD23 -0.96 0.08 -0.25 -0.04 0.89 -0.28 3h49B1 TRP 119 H 0.36 0.42 -0.24 -0.55 7.97 7.96 3h49B1 TRP 119 HA 0.01 0.10 0.61 -0.75 4.62 4.58 3h49B1 TRP 119 HB2 0.00 0.12 -0.04 -0.04 3.23 3.27 3h49B1 TRP 119 HB3 0.01 -0.03 0.10 -0.04 3.23 3.26 3h49B1 TRP 119 HD1 0.00 -0.06 -0.04 -0.04 7.22 7.07 3h49B1 TRP 119 HE1 -0.00 -0.08 -0.04 -0.04 10.20 10.04 3h49B1 TRP 119 HE3 0.01 -0.04 0.07 -0.04 7.59 7.59 3h49B1 TRP 119 HZ2 -0.00 -0.06 -0.00 -0.04 7.44 7.33 3h49B1 TRP 119 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.05 3h49B1 TRP 119 HH2 0.00 0.02 0.02 -0.04 7.19 7.20 3h49B1 LYS 120 H 0.15 0.30 -0.37 -0.55 8.42 7.94 3h49B1 LYS 120 HA 0.11 0.14 0.63 -0.75 4.32 4.44 3h49B1 LYS 120 HB2 0.06 0.04 -0.03 -0.04 1.87 1.90 3h49B1 LYS 120 HB3 0.06 -0.05 -0.00 -0.04 1.79 1.75 3h49B1 LYS 120 HG2 0.14 0.09 -0.19 -0.04 1.46 1.45 3h49B1 LYS 120 HG3 0.07 -0.07 -0.13 -0.04 1.46 1.28 3h49B1 LYS 120 HD2 0.06 -0.03 -0.08 -0.04 1.69 1.60 3h49B1 LYS 120 HD3 0.11 0.03 -0.27 -0.04 1.68 1.51 3h49B1 LYS 120 HE2 0.06 0.12 -0.10 -0.04 2.99 3.03 3h49B1 LYS 120 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 3h49B1 LEU 121 H 0.03 0.24 -0.18 -0.55 8.37 7.91 3h49B1 LEU 121 HA 0.01 0.00 0.34 -0.75 4.35 3.95 3h49B1 LEU 121 HB2 -0.01 0.00 0.08 -0.04 1.64 1.68 3h49B1 LEU 121 HB3 -0.02 0.01 0.05 -0.04 1.64 1.63 3h49B1 LEU 121 HG -0.02 0.01 -0.32 -0.04 1.64 1.27 3h49B1 LEU 121 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 3h49B1 LEU 121 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.60 3h49B1 ASN 122 H -0.00 0.19 0.18 -0.55 8.53 8.35 3h49B1 ASN 122 HA -0.00 0.15 0.47 -0.75 4.76 4.62 3h49B1 ASN 122 HB2 0.01 -0.11 0.13 -0.04 2.88 2.87 3h49B1 ASN 122 HB3 0.02 0.19 -0.19 -0.04 2.79 2.77 3h49B1 ASN 122 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 3h49B1 ASN 122 HD22 0.02 0.53 -0.01 -0.04 7.74 8.24 3h49B1 ILE 123 H -0.00 0.21 0.09 -0.55 8.25 8.00 3h49B1 ILE 123 HA -0.04 0.12 0.29 -0.75 4.18 3.80 3h49B1 ILE 123 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 3h49B1 ILE 123 HG12 0.17 0.05 0.05 -0.04 1.49 1.71 3h49B1 ILE 123 HG13 0.05 0.01 0.08 -0.04 1.21 1.31 3h49B1 ILE 123 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3h49B1 ILE 123 HD13 0.14 0.01 0.02 -0.04 0.88 1.01 3h49B1 ASP 124 H -0.00 0.04 -0.37 -0.55 8.40 7.52 3h49B1 ASP 124 HA 0.00 0.10 0.41 -0.75 4.63 4.39 3h49B1 ASP 124 HB2 -0.00 -0.01 -0.05 -0.04 2.71 2.61 3h49B1 ASP 124 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 3h49B1 ASP 125 H -0.03 0.38 -0.34 -0.55 8.40 7.85 3h49B1 ASP 125 HA -0.03 0.16 0.59 -0.75 4.63 4.59 3h49B1 ASP 125 HB2 -0.03 0.03 0.02 -0.04 2.71 2.69 3h49B1 ASP 125 HB3 -0.02 0.21 0.11 -0.04 2.70 2.95 3h49B1 VAL 126 H -0.13 0.39 -0.48 -0.55 8.24 7.46 3h49B1 VAL 126 HA -0.16 0.15 0.73 -0.75 4.13 4.09 3h49B1 VAL 126 HB -0.59 0.09 0.13 -0.04 2.12 1.72 3h49B1 VAL 126 HG13 -0.80 -0.02 -0.22 -0.04 0.97 -0.11 3h49B1 VAL 126 HG23 -0.14 -0.02 -0.13 -0.04 0.95 0.62 3h49B1 ASP 127 H -0.11 0.24 -0.01 -0.55 8.40 7.97 3h49B1 ASP 127 HA -0.11 0.15 0.67 -0.75 4.63 4.59 3h49B1 ASP 127 HB2 -0.03 0.15 0.03 -0.04 2.71 2.81 3h49B1 ASP 127 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 3h49B1 PHE 128 H -0.19 0.36 0.05 -0.55 8.34 8.00 3h49B1 PHE 128 HA -1.00 0.10 0.29 -0.75 4.62 3.26 3h49B1 PHE 128 HB2 -0.22 -0.01 0.09 -0.04 3.15 2.96 3h49B1 PHE 128 HB3 -0.34 0.04 0.01 -0.04 3.06 2.73 3h49B1 PHE 128 HD2 -0.73 0.02 0.02 -0.04 7.28 6.55 3h49B1 PHE 128 HE2 -0.13 0.03 0.03 -0.04 7.38 7.28 3h49B1 PHE 128 HZ -0.11 -0.07 -0.13 -0.04 7.32 6.98 3h49B1 ALA 129 H 0.01 0.07 -0.32 -0.55 8.40 7.62 3h49B1 ALA 129 HA 0.04 0.12 0.41 -0.75 4.34 4.16 3h49B1 ALA 129 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 3h49B1 ARG 130 H 0.07 0.38 -0.36 -0.55 8.46 8.00 3h49B1 ARG 130 HA 0.09 0.16 0.66 -0.75 4.34 4.49 3h49B1 ARG 130 HB2 0.12 0.12 0.01 -0.04 1.90 2.11 3h49B1 ARG 130 HB3 0.08 0.01 0.04 -0.04 1.80 1.89 3h49B1 ARG 130 HG2 0.04 0.03 -0.12 -0.04 1.67 1.58 3h49B1 ARG 130 HG3 0.04 -0.08 -0.07 -0.04 1.67 1.52 3h49B1 ARG 130 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 3h49B1 ARG 130 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.16 3h49B1 PHE 131 H 0.33 0.29 -0.36 -0.55 8.34 8.05 3h49B1 PHE 131 HA 0.04 0.03 0.29 -0.75 4.62 4.22 3h49B1 PHE 131 HB2 0.12 0.20 0.09 -0.04 3.15 3.52 3h49B1 PHE 131 HB3 0.09 0.10 -0.11 -0.04 3.06 3.10 3h49B1 PHE 131 HD2 0.09 0.01 -0.22 -0.04 7.28 7.12 3h49B1 PHE 131 HE2 0.06 0.04 -0.10 -0.04 7.38 7.34 3h49B1 PHE 131 HZ -0.09 -0.08 -0.11 -0.04 7.32 7.01 3h49B1 SER 132 H 0.17 0.12 -0.36 -0.55 8.46 7.84 3h49B1 SER 132 HA 0.10 0.17 0.38 -0.75 4.49 4.38 3h49B1 SER 132 HB2 0.06 -0.00 0.08 -0.04 3.95 4.04 3h49B1 SER 132 HB3 0.08 -0.05 0.06 -0.04 3.93 3.98 3h49B1 GLN 133 H 0.08 0.32 -0.56 -0.55 8.47 7.76 3h49B1 GLN 133 HA 0.03 0.11 0.65 -0.75 4.36 4.40 3h49B1 GLN 133 HB2 0.04 0.07 0.01 -0.04 2.15 2.23 3h49B1 GLN 133 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 3h49B1 GLN 133 HG2 0.04 -0.02 -0.06 -0.04 2.40 2.31 3h49B1 GLN 133 HG3 0.06 -0.05 -0.03 -0.04 2.39 2.32 3h49B1 GLN 133 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.86 3h49B1 GLN 133 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 3h49B1 ALA 134 H 0.03 0.35 -0.23 -0.55 8.40 8.00 3h49B1 ALA 134 HA -0.01 0.55 0.93 -0.75 4.34 5.06 3h49B1 ALA 134 HB3 -0.05 -0.05 -0.24 -0.04 1.41 1.03 3h49B1 LYS 135 H -0.03 0.41 0.29 -0.55 8.42 8.54 3h49B1 LYS 135 HA -0.02 0.21 0.81 -0.75 4.32 4.57 3h49B1 LYS 135 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.91 3h49B1 LYS 135 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 3h49B1 LYS 135 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.38 3h49B1 LYS 135 HG3 -0.01 0.12 0.12 -0.04 1.46 1.65 3h49B1 LYS 135 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.65 3h49B1 LYS 135 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 3h49B1 LYS 135 HE2 0.00 0.04 0.00 -0.04 2.99 3.00 3h49B1 LYS 135 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 3h49B1 LEU 136 H -0.06 0.28 0.27 -0.55 8.37 8.31 3h49B1 LEU 136 HA -0.04 0.48 0.90 -0.75 4.35 4.94 3h49B1 LEU 136 HB2 -0.04 0.08 -0.25 -0.04 1.64 1.38 3h49B1 LEU 136 HB3 -0.06 -0.11 -0.01 -0.04 1.64 1.42 3h49B1 LEU 136 HG 0.00 0.16 -0.05 -0.04 1.64 1.72 3h49B1 LEU 136 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3h49B1 LEU 136 HD23 -0.02 -0.07 -0.43 -0.04 0.89 0.32 3h49B1 LEU 137 H -0.05 0.82 0.41 -0.55 8.37 9.00 3h49B1 LEU 137 HA -0.11 0.20 1.04 -0.75 4.35 4.72 3h49B1 LEU 137 HB2 -0.25 0.06 -0.02 -0.04 1.64 1.39 3h49B1 LEU 137 HB3 -0.06 -0.00 0.18 -0.04 1.64 1.72 3h49B1 LEU 137 HG 0.03 -0.07 -0.29 -0.04 1.64 1.27 3h49B1 LEU 137 HD13 -0.28 0.03 -0.06 -0.04 0.93 0.59 3h49B1 LEU 137 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 3h49B1 SER 138 H -0.03 0.69 0.32 -0.55 8.46 8.90 3h49B1 SER 138 HA 0.04 0.28 0.99 -0.75 4.49 5.04 3h49B1 SER 138 HB2 -0.01 0.07 -0.15 -0.04 3.95 3.82 3h49B1 SER 138 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.93 3h49B1 LEU 139 H 0.09 0.80 0.27 -0.55 8.37 8.99 3h49B1 LEU 139 HA 0.06 0.10 0.69 -0.75 4.35 4.45 3h49B1 LEU 139 HB2 0.34 0.10 0.10 -0.04 1.64 2.13 3h49B1 LEU 139 HB3 0.18 -0.10 0.26 -0.04 1.64 1.94 3h49B1 LEU 139 HG 0.03 -0.01 -0.19 -0.04 1.64 1.42 3h49B1 LEU 139 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 3h49B1 LEU 139 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.87 3h49B1 ALA 140 H 0.01 0.57 0.17 -0.55 8.40 8.60 3h49B1 ALA 140 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 3h49B1 ALA 140 HB3 -0.01 -0.02 -0.11 -0.04 1.41 1.23 3h49B1 SER 141 H 0.02 0.28 0.28 -0.55 8.46 8.49 3h49B1 SER 141 HA 0.01 0.09 0.24 -0.75 4.49 4.08 3h49B1 SER 141 HB2 -0.03 0.12 0.39 -0.04 3.95 4.39 3h49B1 SER 141 HB3 -0.00 0.09 -0.10 -0.04 3.93 3.89 3h49B1 ILE 142 H -0.03 0.56 0.35 -0.55 8.25 8.58 3h49B1 ILE 142 HA -0.15 0.02 0.43 -0.75 4.18 3.72 3h49B1 ILE 142 HB -0.23 0.05 0.08 -0.04 1.89 1.75 3h49B1 ILE 142 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 3h49B1 ILE 142 HG13 -0.01 0.07 0.09 -0.04 1.21 1.32 3h49B1 ILE 142 HG23 -0.92 -0.00 -0.13 -0.04 0.93 -0.16 3h49B1 ILE 142 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 3h49B1 PHE 143 H -0.15 0.18 0.07 -0.55 8.34 7.88 3h49B1 PHE 143 HA -0.03 -0.03 0.19 -0.75 4.62 4.00 3h49B1 PHE 143 HB2 -0.02 0.49 0.16 -0.04 3.15 3.74 3h49B1 PHE 143 HB3 -0.03 -0.18 -0.12 -0.04 3.06 2.69 3h49B1 PHE 143 HD2 0.02 0.17 -0.11 -0.04 7.28 7.32 3h49B1 PHE 143 HE2 0.05 -0.04 -0.16 -0.04 7.38 7.19 3h49B1 PHE 143 HZ 0.06 0.00 -0.33 -0.04 7.32 7.01 3h49B1 ASN 144 H 0.01 0.48 -0.66 -0.55 8.53 7.81 3h49B1 ASN 144 HA -0.12 0.03 0.32 -0.75 4.76 4.24 3h49B1 ASN 144 HB2 -0.04 0.03 0.08 -0.04 2.88 2.90 3h49B1 ASN 144 HB3 -0.08 0.02 0.13 -0.04 2.79 2.83 3h49B1 ASN 144 HD21 -0.11 -0.07 0.05 -0.04 7.03 6.86 3h49B1 ASN 144 HD22 -0.09 -0.06 0.09 -0.04 7.74 7.64 3h49B1 SER 145 H -0.07 0.14 -0.17 -0.55 8.46 7.81 3h49B1 SER 145 HA -0.19 0.30 0.89 -0.75 4.49 4.74 3h49B1 SER 145 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.89 3h49B1 SER 145 HB3 -0.04 0.11 0.04 -0.04 3.93 4.00 3h49B1 PRO 146 HA 0.07 0.01 0.26 -0.51 4.44 4.27 3h49B1 PRO 146 HB2 0.19 0.08 0.03 -0.04 2.28 2.54 3h49B1 PRO 146 HB3 0.15 -0.03 0.05 -0.04 2.02 2.15 3h49B1 PRO 146 HG2 0.28 0.04 0.06 -0.04 2.03 2.37 3h49B1 PRO 146 HG3 0.01 -0.01 0.03 -0.04 2.03 2.02 3h49B1 PRO 146 HD2 -0.04 0.14 0.23 -0.04 3.68 3.97 3h49B1 PRO 146 HD3 -0.33 0.45 0.04 -0.04 3.65 3.78 3h49B1 LEU 147 H 0.05 0.28 -0.28 -0.55 8.37 7.87 3h49B1 LEU 147 HA 0.05 0.04 0.51 -0.75 4.35 4.20 3h49B1 LEU 147 HB2 0.03 0.38 0.03 -0.04 1.64 2.05 3h49B1 LEU 147 HB3 0.03 -0.15 0.11 -0.04 1.64 1.59 3h49B1 LEU 147 HG 0.10 0.07 0.02 -0.04 1.64 1.79 3h49B1 LEU 147 HD13 0.06 0.01 -0.08 -0.04 0.93 0.87 3h49B1 LEU 147 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.87 3h49B1 LEU 148 H -0.00 0.53 -0.34 -0.55 8.37 8.01 3h49B1 LEU 148 HA -0.03 -0.02 0.60 -0.75 4.35 4.14 3h49B1 LEU 148 HB2 -0.05 0.18 0.15 -0.04 1.64 1.88 3h49B1 LEU 148 HB3 -0.08 -0.04 0.06 -0.04 1.64 1.53 3h49B1 LEU 148 HG -0.03 0.09 -0.23 -0.04 1.64 1.43 3h49B1 LEU 148 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 3h49B1 LEU 148 HD23 -0.04 -0.01 -0.27 -0.04 0.89 0.53 3h49B1 ASP 149 H -0.00 0.36 -0.26 -0.55 8.40 7.96 3h49B1 ASP 149 HA 0.02 0.18 0.45 -0.75 4.63 4.53 3h49B1 ASP 149 HB2 0.03 -0.13 0.21 -0.04 2.71 2.77 3h49B1 ASP 149 HB3 0.04 0.20 0.12 -0.04 2.70 3.02 3h49B1 GLY 150 H 0.03 0.20 0.16 -0.55 8.43 8.26 3h49B1 GLY 150 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 3h49B1 GLY 150 HA3 0.02 0.33 0.45 -0.51 4.01 4.30 3h49B1 LYS 151 H 0.00 0.08 -0.15 -0.55 8.42 7.80 3h49B1 LYS 151 HA -0.01 0.12 0.42 -0.75 4.32 4.10 3h49B1 LYS 151 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 3h49B1 LYS 151 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 3h49B1 LYS 151 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.30 3h49B1 LYS 151 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 3h49B1 LYS 151 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3h49B1 LYS 151 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3h49B1 LYS 151 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3h49B1 LYS 151 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 3h49B1 ALA 152 H -0.03 0.08 -0.25 -0.55 8.40 7.66 3h49B1 ALA 152 HA -0.03 0.07 0.44 -0.75 4.34 4.06 3h49B1 ALA 152 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 3h49B1 LEU 153 H -0.13 0.64 -0.20 -0.55 8.37 8.14 3h49B1 LEU 153 HA -0.44 0.01 0.37 -0.75 4.35 3.54 3h49B1 LEU 153 HB2 -0.19 0.07 0.09 -0.04 1.64 1.57 3h49B1 LEU 153 HB3 -0.56 -0.00 -0.04 -0.04 1.64 1.00 3h49B1 LEU 153 HG -0.16 0.19 -0.18 -0.04 1.64 1.45 3h49B1 LEU 153 HD13 -0.16 -0.04 -0.08 -0.04 0.93 0.61 3h49B1 LEU 153 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 3h49B1 THR 154 H -0.12 0.50 -0.21 -0.55 8.28 7.90 3h49B1 THR 154 HA -0.17 0.07 0.37 -0.75 4.39 3.91 3h49B1 THR 154 HB -0.04 0.09 0.14 -0.04 4.32 4.47 3h49B1 THR 154 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 3h49B1 GLU 155 H -0.10 0.41 -0.23 -0.55 8.60 8.13 3h49B1 GLU 155 HA -0.12 0.03 0.40 -0.75 4.29 3.84 3h49B1 GLU 155 HB2 -0.07 -0.00 0.12 -0.04 2.09 2.10 3h49B1 GLU 155 HB3 -0.02 0.10 0.17 -0.04 1.99 2.19 3h49B1 GLU 155 HG2 -0.10 -0.04 -0.01 -0.04 2.34 2.14 3h49B1 GLU 155 HG3 -0.21 0.01 -0.20 -0.04 2.34 1.90 3h49B1 ILE 156 H -0.08 0.52 -0.12 -0.55 8.25 8.03 3h49B1 ILE 156 HA 0.53 0.01 0.40 -0.75 4.18 4.36 3h49B1 ILE 156 HB -0.29 0.08 0.16 -0.04 1.89 1.80 3h49B1 ILE 156 HG12 0.09 -0.03 -0.01 -0.04 1.49 1.51 3h49B1 ILE 156 HG13 0.07 0.13 0.05 -0.04 1.21 1.42 3h49B1 ILE 156 HG23 0.25 -0.01 -0.21 -0.04 0.93 0.92 3h49B1 ILE 156 HD13 -0.09 -0.04 -0.13 -0.04 0.88 0.58 3h49B1 PHE 157 H -0.22 0.74 -0.05 -0.55 8.34 8.26 3h49B1 PHE 157 HA 0.03 0.02 0.43 -0.75 4.62 4.35 3h49B1 PHE 157 HB2 -0.40 0.07 0.09 -0.04 3.15 2.87 3h49B1 PHE 157 HB3 -0.08 0.01 -0.01 -0.04 3.06 2.94 3h49B1 PHE 157 HD2 0.04 0.07 -0.10 -0.04 7.28 7.25 3h49B1 PHE 157 HE2 0.01 -0.05 -0.15 -0.04 7.38 7.14 3h49B1 PHE 157 HZ -0.02 -0.07 -0.08 -0.04 7.32 7.11 3h49B1 THR 158 H -0.21 0.59 -0.20 -0.55 8.28 7.91 3h49B1 THR 158 HA -0.14 0.04 0.41 -0.75 4.39 3.94 3h49B1 THR 158 HB -0.13 0.06 0.16 -0.04 4.32 4.37 3h49B1 THR 158 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 3h49B1 GLN 159 H 0.02 0.45 -0.20 -0.55 8.47 8.19 3h49B1 GLN 159 HA 0.02 0.03 0.47 -0.75 4.36 4.13 3h49B1 GLN 159 HB2 0.09 0.12 0.15 -0.04 2.15 2.47 3h49B1 GLN 159 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 3h49B1 GLN 159 HG2 -0.23 -0.03 -0.00 -0.04 2.40 2.09 3h49B1 GLN 159 HG3 -0.48 0.13 0.07 -0.04 2.39 2.07 3h49B1 GLN 159 HE21 -0.96 -0.06 -0.02 -0.04 6.97 5.89 3h49B1 GLN 159 HE22 -0.95 0.01 -0.02 -0.04 7.69 6.69 3h49B1 ALA 160 H 0.35 0.41 -0.14 -0.55 8.40 8.47 3h49B1 ALA 160 HA 0.26 0.05 0.32 -0.75 4.34 4.22 3h49B1 ALA 160 HB3 0.15 0.01 0.05 -0.04 1.41 1.58 3h49B1 LYS 161 H 0.15 0.75 -0.10 -0.55 8.42 8.67 3h49B1 LYS 161 HA 0.09 0.03 0.36 -0.75 4.32 4.05 3h49B1 LYS 161 HB2 0.25 0.04 0.12 -0.04 1.87 2.24 3h49B1 LYS 161 HB3 0.22 0.04 0.11 -0.04 1.79 2.11 3h49B1 LYS 161 HG2 0.10 -0.04 -0.08 -0.04 1.46 1.41 3h49B1 LYS 161 HG3 0.10 0.01 0.06 -0.04 1.46 1.58 3h49B1 LYS 161 HD2 0.34 0.02 0.00 -0.04 1.69 2.01 3h49B1 LYS 161 HD3 0.23 -0.05 -0.03 -0.04 1.68 1.79 3h49B1 LYS 161 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 3h49B1 LYS 161 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3h49B1 ALA 162 H 0.11 0.38 -0.37 -0.55 8.40 7.97 3h49B1 ALA 162 HA 0.06 -0.03 0.40 -0.75 4.34 4.02 3h49B1 ALA 162 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 3h49B1 ARG 163 H 0.11 0.41 -0.43 -0.55 8.46 8.00 3h49B1 ARG 163 HA 0.06 0.07 0.72 -0.75 4.34 4.44 3h49B1 ARG 163 HB2 0.13 0.11 0.04 -0.04 1.90 2.14 3h49B1 ARG 163 HB3 0.09 0.02 0.12 -0.04 1.80 1.99 3h49B1 ARG 163 HG2 0.09 -0.06 -0.09 -0.04 1.67 1.57 3h49B1 ARG 163 HG3 0.13 0.07 -0.07 -0.04 1.67 1.76 3h49B1 ARG 163 HD2 0.31 0.01 -0.20 -0.04 3.22 3.29 3h49B1 ARG 163 HD3 0.15 -0.01 -0.23 -0.04 3.22 3.09 3h49B1 GLN 164 H 0.05 0.41 -0.59 -0.55 8.47 7.80 3h49B1 GLN 164 HA 0.03 0.02 0.22 -0.75 4.36 3.89 3h49B1 GLN 164 HB2 0.02 0.20 -0.00 -0.04 2.15 2.33 3h49B1 GLN 164 HB3 0.02 -0.07 0.12 -0.04 2.02 2.04 3h49B1 GLN 164 HG2 0.03 0.04 -0.25 -0.04 2.40 2.17 3h49B1 GLN 164 HG3 0.02 -0.08 -0.06 -0.04 2.39 2.23 3h49B1 GLN 164 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 3h49B1 GLN 164 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 3h49B1 ILE 166 HA 0.04 -0.09 0.16 -0.75 4.18 3.54 3h49B1 ILE 166 HB 0.03 -0.02 0.17 -0.04 1.89 2.03 3h49B1 ILE 166 HG12 0.08 -0.06 0.07 -0.04 1.49 1.53 3h49B1 ILE 166 HG13 0.02 0.22 0.34 -0.04 1.21 1.76 3h49B1 ILE 166 HG23 0.19 -0.05 -0.17 -0.04 0.93 0.86 3h49B1 ILE 166 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 3h49B1 ILE 167 H -0.00 0.10 0.18 -0.55 8.25 7.97 3h49B1 ILE 167 HA -0.05 0.28 1.23 -0.75 4.18 4.89 3h49B1 ILE 167 HB -0.20 0.01 0.25 -0.04 1.89 1.91 3h49B1 ILE 167 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.34 3h49B1 ILE 167 HG13 -0.04 0.06 -0.18 -0.04 1.21 1.00 3h49B1 ILE 167 HG23 -0.63 -0.03 -0.18 -0.04 0.93 0.05 3h49B1 ILE 167 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.76 3h49B1 CYS 168 H 0.01 0.89 0.47 -0.55 8.50 9.32 3h49B1 CYS 168 HA 0.11 0.27 1.10 -0.75 4.58 5.31 3h49B1 CYS 168 HB2 0.10 -0.01 0.09 -0.04 2.97 3.11 3h49B1 CYS 168 HB3 0.32 -0.07 0.02 -0.04 2.97 3.21 3h49B1 ALA 169 H 0.13 0.63 0.41 -0.55 8.40 9.02 3h49B1 ALA 169 HA 0.09 0.15 0.76 -0.75 4.34 4.58 3h49B1 ALA 169 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 3h49B1 ASP 170 H 0.07 0.25 0.25 -0.55 8.40 8.42 3h49B1 ASP 170 HA 0.11 0.20 0.73 -0.75 4.63 4.91 3h49B1 ASP 170 HB2 0.07 0.08 0.18 -0.04 2.71 3.00 3h49B1 ASP 170 HB3 0.12 0.06 0.06 -0.04 2.70 2.89 3h49B1 ILE 172 HA 0.05 -0.13 0.19 -0.75 4.18 3.54 3h49B1 ILE 172 HB 0.01 -0.07 0.06 -0.04 1.89 1.84 3h49B1 ILE 172 HG12 0.10 0.03 -0.27 -0.04 1.49 1.30 3h49B1 ILE 172 HG13 0.08 0.13 -0.74 -0.04 1.21 0.64 3h49B1 ILE 172 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.81 3h49B1 ILE 172 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.59 3h49B1 LYS 173 H 0.01 0.02 0.06 -0.55 8.42 7.96 3h49B1 LYS 173 HA -0.05 0.12 0.55 -0.75 4.32 4.19 3h49B1 LYS 173 HB2 -0.01 -0.11 0.10 -0.04 1.87 1.81 3h49B1 LYS 173 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 3h49B1 LYS 173 HG2 -0.06 0.18 -0.08 -0.04 1.46 1.45 3h49B1 LYS 173 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 3h49B1 LYS 173 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.56 3h49B1 LYS 173 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3h49B1 LYS 173 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 3h49B1 LYS 173 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3h49B1 PRO 174 HA -0.31 0.04 0.36 -0.51 4.44 4.02 3h49B1 PRO 174 HB2 -0.32 -0.29 0.01 -0.04 2.28 1.63 3h49B1 PRO 174 HB3 -1.20 0.04 0.05 -0.04 2.02 0.87 3h49B1 PRO 174 HG2 -0.22 -0.03 0.05 -0.04 2.03 1.79 3h49B1 PRO 174 HG3 -0.38 0.22 0.06 -0.04 2.03 1.89 3h49B1 PRO 174 HD2 -0.19 0.03 0.21 -0.04 3.68 3.69 3h49B1 PRO 174 HD3 -0.56 0.19 0.15 -0.04 3.65 3.40 3h49B1 ARG 175 H -0.04 0.15 0.19 -0.55 8.46 8.21 3h49B1 ARG 175 HA 0.03 0.20 0.75 -0.75 4.34 4.56 3h49B1 ARG 175 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 3h49B1 ARG 175 HB3 0.21 -0.03 0.09 -0.04 1.80 2.02 3h49B1 ARG 175 HG2 -0.10 -0.04 0.01 -0.04 1.67 1.50 3h49B1 ARG 175 HG3 -0.12 0.10 0.01 -0.04 1.67 1.63 3h49B1 ARG 175 HD2 -0.61 0.08 0.06 -0.04 3.22 2.70 3h49B1 ARG 175 HD3 -1.25 -0.10 0.04 -0.04 3.22 1.87 3h49B1 LEU 176 H 0.02 -0.01 -0.01 -0.55 8.37 7.83 3h49B1 LEU 176 HA 0.07 0.30 0.95 -0.75 4.35 4.91 3h49B1 LEU 176 HB2 0.09 -0.04 0.12 -0.04 1.64 1.78 3h49B1 LEU 176 HB3 0.08 0.04 0.17 -0.04 1.64 1.89 3h49B1 LEU 176 HG 0.25 -0.08 -0.21 -0.04 1.64 1.56 3h49B1 LEU 176 HD13 0.19 0.01 -0.00 -0.04 0.93 1.09 3h49B1 LEU 176 HD23 0.21 0.12 -0.09 -0.04 0.89 1.09 3h49B1 ASN 177 H -0.03 0.22 -0.30 -0.55 8.53 7.87 3h49B1 ASN 177 HA -0.05 0.09 0.23 -0.75 4.76 4.28 3h49B1 ASN 177 HB2 0.00 0.16 0.06 -0.04 2.88 3.05 3h49B1 ASN 177 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.85 3h49B1 ASN 177 HD21 0.01 0.00 -0.11 -0.04 7.03 6.89 3h49B1 ASN 177 HD22 0.01 0.06 -0.18 -0.04 7.74 7.59 3h49B1 GLU 178 H -0.10 -0.13 -0.29 -0.55 8.60 7.54 3h49B1 GLU 178 HA 0.03 0.08 0.49 -0.75 4.29 4.14 3h49B1 GLU 178 HB2 -0.18 -0.03 0.00 -0.04 2.09 1.84 3h49B1 GLU 178 HB3 0.28 0.01 0.04 -0.04 1.99 2.28 3h49B1 GLU 178 HG2 0.21 0.01 0.01 -0.04 2.34 2.53 3h49B1 GLU 178 HG3 0.09 0.10 -0.03 -0.04 2.34 2.45 3h49B1 THR 179 H 0.08 0.05 0.20 -0.55 8.28 8.07 3h49B1 THR 179 HA -0.01 0.37 1.00 -0.75 4.39 4.99 3h49B1 THR 179 HB 0.02 0.01 0.18 -0.04 4.32 4.49 3h49B1 THR 179 HG23 0.00 0.07 -0.08 -0.04 1.22 1.17 3h49B1 LEU 180 H 0.06 0.33 0.17 -0.55 8.37 8.38 3h49B1 LEU 180 HA 0.24 0.10 0.36 -0.75 4.35 4.29 3h49B1 LEU 180 HB2 0.06 0.10 0.06 -0.04 1.64 1.82 3h49B1 LEU 180 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 3h49B1 LEU 180 HG 0.05 -0.02 -0.22 -0.04 1.64 1.40 3h49B1 LEU 180 HD13 0.23 -0.00 -0.06 -0.04 0.93 1.06 3h49B1 LEU 180 HD23 -0.16 0.04 -0.11 -0.04 0.89 0.62 3h49B1 ASP 181 H 0.06 0.11 -0.14 -0.55 8.40 7.88 3h49B1 ASP 181 HA 0.05 0.13 0.39 -0.75 4.63 4.44 3h49B1 ASP 181 HB2 0.03 0.06 0.10 -0.04 2.71 2.85 3h49B1 ASP 181 HB3 0.04 -0.03 0.03 -0.04 2.70 2.69 3h49B1 ASP 182 H 0.10 0.14 -0.40 -0.55 8.40 7.69 3h49B1 ASP 182 HA 0.07 0.08 0.47 -0.75 4.63 4.50 3h49B1 ASP 182 HB2 0.17 0.22 0.15 -0.04 2.71 3.21 3h49B1 ASP 182 HB3 0.11 -0.08 0.11 -0.04 2.70 2.80 3h49B1 ILE 183 H 0.13 0.42 -0.30 -0.55 8.25 7.94 3h49B1 ILE 183 HA 0.06 0.12 1.05 -0.75 4.18 4.66 3h49B1 ILE 183 HB 0.00 -0.03 0.12 -0.04 1.89 1.93 3h49B1 ILE 183 HG12 0.21 0.06 0.04 -0.04 1.49 1.77 3h49B1 ILE 183 HG13 0.13 0.15 -0.17 -0.04 1.21 1.28 3h49B1 ILE 183 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 3h49B1 ILE 183 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 3h49B1 CYS 184 H 0.08 0.29 -0.14 -0.55 8.50 8.18 3h49B1 CYS 184 HA 0.10 0.07 0.39 -0.75 4.58 4.38 3h49B1 CYS 184 HB2 0.06 0.01 0.17 -0.04 2.97 3.17 3h49B1 CYS 184 HB3 0.06 -0.02 0.08 -0.04 2.97 3.04 3h49B1 GLU 185 H 0.08 0.09 -0.19 -0.55 8.60 8.04 3h49B1 GLU 185 HA 0.09 0.18 0.43 -0.75 4.29 4.23 3h49B1 GLU 185 HB2 0.08 0.02 0.06 -0.04 2.09 2.20 3h49B1 GLU 185 HB3 0.09 -0.07 0.03 -0.04 1.99 2.00 3h49B1 GLU 185 HG2 0.20 -0.00 -0.29 -0.04 2.34 2.21 3h49B1 GLU 185 HG3 0.17 0.06 -0.01 -0.04 2.34 2.53 3h49B1 ALA 186 H 0.13 0.03 -0.27 -0.55 8.40 7.73 3h49B1 ALA 186 HA 0.32 0.05 0.35 -0.75 4.34 4.30 3h49B1 ALA 186 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 3h49B1 LEU 187 H 0.15 0.54 -0.20 -0.55 8.37 8.31 3h49B1 LEU 187 HA 0.12 -0.06 0.29 -0.75 4.35 3.94 3h49B1 LEU 187 HB2 0.11 0.20 0.10 -0.04 1.64 2.02 3h49B1 LEU 187 HB3 0.09 -0.04 -0.08 -0.04 1.64 1.57 3h49B1 LEU 187 HG 0.11 0.09 -0.06 -0.04 1.64 1.74 3h49B1 LEU 187 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.05 3h49B1 LEU 187 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 3h49B1 SER 188 H 0.11 0.29 -0.45 -0.55 8.46 7.86 3h49B1 SER 188 HA -0.04 -0.01 0.23 -0.75 4.49 3.91 3h49B1 SER 188 HB2 -0.14 -0.10 0.17 -0.04 3.95 3.83 3h49B1 SER 188 HB3 -0.03 0.18 0.23 -0.04 3.93 4.28 3h49B1 TYR 189 H 0.23 0.33 -0.57 -0.55 8.29 7.73 3h49B1 TYR 189 HA -0.04 0.16 0.71 -0.75 4.56 4.64 3h49B1 TYR 189 HB2 0.05 0.08 0.01 -0.04 3.06 3.16 3h49B1 TYR 189 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.88 3h49B1 TYR 189 HD2 0.11 0.11 -0.01 -0.04 7.15 7.32 3h49B1 TYR 189 HE2 0.06 -0.04 -0.05 -0.04 6.85 6.78 3h49B1 VAL 190 H -0.06 0.40 -0.23 -0.55 8.24 7.81 3h49B1 VAL 190 HA -0.29 0.03 0.48 -0.75 4.13 3.58 3h49B1 VAL 190 HB -0.11 0.12 0.07 -0.04 2.12 2.16 3h49B1 VAL 190 HG13 -0.16 -0.04 -0.35 -0.04 0.97 0.38 3h49B1 VAL 190 HG23 -0.28 -0.01 -0.10 -0.04 0.95 0.52 3h49B1 ASP 191 H -0.15 0.42 0.39 -0.55 8.40 8.52 3h49B1 ASP 191 HA -0.27 0.08 0.84 -0.75 4.63 4.53 3h49B1 ASP 191 HB2 -0.02 0.07 0.23 -0.04 2.71 2.95 3h49B1 ASP 191 HB3 -0.37 -0.03 0.08 -0.04 2.70 2.34 3h49B1 TYR 192 H -0.06 0.49 0.30 -0.55 8.29 8.47 3h49B1 TYR 192 HA -0.28 0.31 0.97 -0.75 4.56 4.80 3h49B1 TYR 192 HB2 -0.06 -0.05 0.12 -0.04 3.06 3.03 3h49B1 TYR 192 HB3 -0.61 -0.03 -0.05 -0.04 2.98 2.24 3h49B1 TYR 192 HD2 -0.11 -0.02 -0.13 -0.04 7.15 6.85 3h49B1 TYR 192 HE2 0.08 -0.00 -0.08 -0.04 6.85 6.80 3h49B1 LEU 193 H -0.32 0.70 0.33 -0.55 8.37 8.53 3h49B1 LEU 193 HA -0.17 0.24 1.04 -0.75 4.35 4.71 3h49B1 LEU 193 HB2 -0.22 0.04 -0.02 -0.04 1.64 1.40 3h49B1 LEU 193 HB3 -0.29 -0.05 0.16 -0.04 1.64 1.43 3h49B1 LEU 193 HG -0.35 -0.05 -0.17 -0.04 1.64 1.04 3h49B1 LEU 193 HD13 -0.16 0.04 -0.06 -0.04 0.93 0.70 3h49B1 LEU 193 HD23 -0.90 -0.01 -0.08 -0.04 0.89 -0.14 3h49B1 PHE 194 H 0.06 0.69 0.36 -0.55 8.34 8.90 3h49B1 PHE 194 HA -0.04 0.47 1.04 -0.75 4.62 5.33 3h49B1 PHE 194 HB2 -0.01 -0.10 0.19 -0.04 3.15 3.19 3h49B1 PHE 194 HB3 0.04 -0.06 0.14 -0.04 3.06 3.14 3h49B1 PHE 194 HD2 0.07 0.02 -0.12 -0.04 7.28 7.21 3h49B1 PHE 194 HE2 -0.48 0.01 -0.13 -0.04 7.38 6.74 3h49B1 PHE 194 HZ -0.58 0.04 -0.16 -0.04 7.32 6.58 3h49B1 PRO 195 HA -0.01 0.02 0.58 -0.51 4.44 4.53 3h49B1 PRO 195 HB2 0.05 0.00 -0.14 -0.04 2.28 2.15 3h49B1 PRO 195 HB3 -0.37 0.05 -0.03 -0.04 2.02 1.63 3h49B1 PRO 195 HG2 0.05 -0.04 -0.10 -0.04 2.03 1.90 3h49B1 PRO 195 HG3 -0.14 0.05 -0.12 -0.04 2.03 1.78 3h49B1 PRO 195 HD2 -0.10 0.39 0.04 -0.04 3.68 3.96 3h49B1 PRO 195 HD3 -0.28 0.04 -0.38 -0.04 3.65 2.99 3h49B1 ASN 196 H 0.06 0.16 0.17 -0.55 8.53 8.37 3h49B1 ASN 196 HA 0.07 0.13 0.67 -0.75 4.76 4.87 3h49B1 ASN 196 HB2 0.05 0.10 0.15 -0.04 2.88 3.14 3h49B1 ASN 196 HB3 0.05 -0.02 0.20 -0.04 2.79 2.98 3h49B1 ASN 196 HD21 0.05 0.04 0.04 -0.04 7.03 7.12 3h49B1 ASN 196 HD22 0.04 0.05 0.07 -0.04 7.74 7.86 3h49B1 PHE 197 H 0.19 0.29 0.17 -0.55 8.34 8.44 3h49B1 PHE 197 HA 0.04 0.08 0.23 -0.75 4.62 4.22 3h49B1 PHE 197 HB2 -0.00 0.15 0.10 -0.04 3.15 3.36 3h49B1 PHE 197 HB3 -0.00 -0.05 0.13 -0.04 3.06 3.09 3h49B1 PHE 197 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.10 3h49B1 PHE 197 HE2 -0.04 -0.02 -0.14 -0.04 7.38 7.14 3h49B1 PHE 197 HZ -0.04 0.14 -0.03 -0.04 7.32 7.36 3h49B1 ALA 198 H 0.12 0.11 -0.11 -0.55 8.40 7.97 3h49B1 ALA 198 HA -0.23 0.13 0.41 -0.75 4.34 3.89 3h49B1 ALA 198 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 3h49B1 GLU 199 H -0.00 0.05 -0.19 -0.55 8.60 7.91 3h49B1 GLU 199 HA -0.02 0.08 0.41 -0.75 4.29 4.00 3h49B1 GLU 199 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 3h49B1 GLU 199 HB3 0.03 0.09 -0.09 -0.04 1.99 1.98 3h49B1 GLU 199 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 3h49B1 GLU 199 HG3 0.02 -0.09 0.04 -0.04 2.34 2.27 3h49B1 ALA 200 H -0.01 0.70 -0.16 -0.55 8.40 8.38 3h49B1 ALA 200 HA 0.16 0.03 0.37 -0.75 4.34 4.15 3h49B1 ALA 200 HB3 0.18 0.00 -0.08 -0.04 1.41 1.47 3h49B1 LYS 201 H -0.28 0.51 -0.28 -0.55 8.42 7.81 3h49B1 LYS 201 HA -0.22 0.03 0.40 -0.75 4.32 3.78 3h49B1 LYS 201 HB2 -0.76 0.06 0.13 -0.04 1.87 1.25 3h49B1 LYS 201 HB3 -0.28 0.12 0.17 -0.04 1.79 1.77 3h49B1 LYS 201 HG2 -0.14 -0.05 -0.10 -0.04 1.46 1.13 3h49B1 LYS 201 HG3 -0.21 0.23 0.12 -0.04 1.46 1.56 3h49B1 LYS 201 HD2 -0.28 -0.03 -0.01 -0.04 1.69 1.33 3h49B1 LYS 201 HD3 -0.15 -0.04 -0.00 -0.04 1.68 1.44 3h49B1 LYS 201 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3h49B1 LYS 201 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 3h49B1 LEU 202 H -0.10 0.36 -0.21 -0.55 8.37 7.88 3h49B1 LEU 202 HA -0.06 0.06 0.48 -0.75 4.35 4.08 3h49B1 LEU 202 HB2 -0.05 0.08 0.15 -0.04 1.64 1.79 3h49B1 LEU 202 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 3h49B1 LEU 202 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 3h49B1 LEU 202 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 3h49B1 LEU 202 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 3h49B1 LEU 203 H -0.03 0.35 -0.18 -0.55 8.37 7.97 3h49B1 LEU 203 HA -0.03 0.06 0.54 -0.75 4.35 4.17 3h49B1 LEU 203 HB2 0.05 0.05 0.07 -0.04 1.64 1.77 3h49B1 LEU 203 HB3 0.09 0.01 0.11 -0.04 1.64 1.81 3h49B1 LEU 203 HG 0.06 -0.05 -0.13 -0.04 1.64 1.48 3h49B1 LEU 203 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 3h49B1 LEU 203 HD23 0.40 0.00 -0.10 -0.04 0.89 1.15 3h49B1 THR 204 H -0.08 0.57 -0.05 -0.55 8.28 8.17 3h49B1 THR 204 HA -0.13 0.11 0.71 -0.75 4.39 4.33 3h49B1 THR 204 HB -0.18 -0.03 0.04 -0.04 4.32 4.10 3h49B1 THR 204 HG23 -0.44 0.02 0.00 -0.04 1.22 0.77 3h49B1 GLY 205 H -0.08 0.47 -0.10 -0.55 8.43 8.18 3h49B1 GLY 205 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 3h49B1 GLY 205 HA3 -0.05 0.05 0.49 -0.51 4.01 3.99 3h49B1 LYS 206 H -0.09 0.02 -0.28 -0.55 8.42 7.52 3h49B1 LYS 206 HA -0.04 0.15 0.68 -0.75 4.32 4.35 3h49B1 LYS 206 HB2 -0.07 0.00 -0.18 -0.04 1.87 1.58 3h49B1 LYS 206 HB3 -0.04 -0.21 -0.10 -0.04 1.79 1.40 3h49B1 LYS 206 HG2 -0.08 0.14 -0.29 -0.04 1.46 1.19 3h49B1 LYS 206 HG3 -0.07 0.12 -0.33 -0.04 1.46 1.14 3h49B1 LYS 206 HD2 -0.03 -0.14 -0.04 -0.04 1.69 1.43 3h49B1 LYS 206 HD3 -0.04 0.11 -0.18 -0.04 1.68 1.53 3h49B1 LYS 206 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 3h49B1 LYS 206 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 3h49B1 GLU 207 H -0.02 0.01 0.14 -0.55 8.60 8.19 3h49B1 GLU 207 HA -0.00 0.27 0.86 -0.75 4.29 4.66 3h49B1 GLU 207 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 3h49B1 GLU 207 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 3h49B1 GLU 207 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 3h49B1 GLU 207 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 3h49B1 THR 208 H 0.00 -0.01 0.12 -0.55 8.28 7.85 3h49B1 THR 208 HA 0.03 0.30 0.79 -0.75 4.39 4.75 3h49B1 THR 208 HB -0.05 0.02 0.13 -0.04 4.32 4.38 3h49B1 THR 208 HG23 -0.01 0.04 0.01 -0.04 1.22 1.22 3h49B1 LEU 209 H -0.16 0.23 0.14 -0.55 8.37 8.04 3h49B1 LEU 209 HA -0.04 0.11 0.32 -0.75 4.35 3.99 3h49B1 LEU 209 HB2 -0.93 -0.00 0.08 -0.04 1.64 0.75 3h49B1 LEU 209 HB3 -1.55 0.07 -0.03 -0.04 1.64 0.10 3h49B1 LEU 209 HG -0.29 -0.02 0.05 -0.04 1.64 1.34 3h49B1 LEU 209 HD13 -0.41 0.02 -0.02 -0.04 0.93 0.48 3h49B1 LEU 209 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 3h49B1 ASP 210 H -0.15 0.05 -0.19 -0.55 8.40 7.57 3h49B1 ASP 210 HA 0.18 0.16 0.37 -0.75 4.63 4.59 3h49B1 ASP 210 HB2 0.01 -0.10 0.05 -0.04 2.71 2.63 3h49B1 ASP 210 HB3 0.07 0.10 -0.05 -0.04 2.70 2.78 3h49B1 GLU 211 H -0.00 -0.01 -0.24 -0.55 8.60 7.80 3h49B1 GLU 211 HA 0.00 0.12 0.35 -0.75 4.29 4.02 3h49B1 GLU 211 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.05 3h49B1 GLU 211 HB3 -0.02 0.09 -0.02 -0.04 1.99 1.99 3h49B1 GLU 211 HG2 -0.00 0.10 0.01 -0.04 2.34 2.41 3h49B1 GLU 211 HG3 -0.00 -0.08 0.05 -0.04 2.34 2.26 3h49B1 ILE 212 H 0.01 0.55 -0.24 -0.55 8.25 8.02 3h49B1 ILE 212 HA -0.09 0.03 0.31 -0.75 4.18 3.68 3h49B1 ILE 212 HB 0.09 0.03 -0.01 -0.04 1.89 1.96 3h49B1 ILE 212 HG12 -0.08 -0.03 -0.22 -0.04 1.49 1.13 3h49B1 ILE 212 HG13 -0.00 0.11 -0.28 -0.04 1.21 1.00 3h49B1 ILE 212 HG23 0.13 0.00 -0.29 -0.04 0.93 0.73 3h49B1 ILE 212 HD13 -0.07 0.00 -0.31 -0.04 0.88 0.46 3h49B1 ALA 213 H 0.13 0.61 -0.16 -0.55 8.40 8.43 3h49B1 ALA 213 HA 0.32 -0.01 0.33 -0.75 4.34 4.23 3h49B1 ALA 213 HB3 0.29 0.02 0.04 -0.04 1.41 1.72 3h49B1 ASP 214 H 0.07 0.53 -0.28 -0.55 8.40 8.18 3h49B1 ASP 214 HA 0.05 0.03 0.31 -0.75 4.63 4.27 3h49B1 ASP 214 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 3h49B1 ASP 214 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 3h49B1 CYS 215 H -0.09 0.44 -0.31 -0.55 8.50 8.00 3h49B1 CYS 215 HA -0.09 0.02 0.37 -0.75 4.58 4.12 3h49B1 CYS 215 HB2 -0.45 0.18 0.13 -0.04 2.97 2.79 3h49B1 CYS 215 HB3 -0.35 -0.06 -0.03 -0.04 2.97 2.49 3h49B1 PHE 216 H -0.07 0.35 -0.24 -0.55 8.34 7.82 3h49B1 PHE 216 HA 0.01 0.04 0.47 -0.75 4.62 4.38 3h49B1 PHE 216 HB2 0.01 0.13 0.08 -0.04 3.15 3.33 3h49B1 PHE 216 HB3 -0.00 -0.02 -0.05 -0.04 3.06 2.94 3h49B1 PHE 216 HD2 0.03 0.02 -0.07 -0.04 7.28 7.22 3h49B1 PHE 216 HE2 0.05 -0.05 -0.13 -0.04 7.38 7.21 3h49B1 PHE 216 HZ 0.04 -0.06 -0.07 -0.04 7.32 7.18 3h49B1 LEU 217 H 0.12 0.56 -0.05 -0.55 8.37 8.45 3h49B1 LEU 217 HA 0.04 0.21 0.34 -0.75 4.35 4.18 3h49B1 LEU 217 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 3h49B1 LEU 217 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 3h49B1 LEU 217 HG 0.08 0.06 -0.12 -0.04 1.64 1.63 3h49B1 LEU 217 HD13 0.04 -0.05 -0.37 -0.04 0.93 0.52 3h49B1 LEU 217 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.65 3h49B1 ALA 218 H 0.02 0.51 -0.43 -0.55 8.40 7.96 3h49B1 ALA 218 HA 0.00 0.01 0.36 -0.75 4.34 3.96 3h49B1 ALA 218 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3h49B1 CYS 219 H 0.05 0.40 -0.52 -0.55 8.50 7.88 3h49B1 CYS 219 HA 0.03 0.06 0.69 -0.75 4.58 4.60 3h49B1 CYS 219 HB2 0.11 0.10 0.10 -0.04 2.97 3.24 3h49B1 CYS 219 HB3 0.07 0.10 0.17 -0.04 2.97 3.27 3h49B1 GLY 220 H 0.01 0.47 -0.36 -0.55 8.43 8.01 3h49B1 GLY 220 HA2 -0.03 -0.00 0.24 -0.51 4.01 3.71 3h49B1 GLY 220 HA3 -0.04 0.10 0.80 -0.51 4.01 4.37 3h49B1 VAL 221 H 0.02 0.13 -0.13 -0.55 8.24 7.71 3h49B1 VAL 221 HA -0.08 0.30 0.41 -0.75 4.13 4.01 3h49B1 VAL 221 HB 0.02 -0.11 -0.33 -0.04 2.12 1.66 3h49B1 VAL 221 HG13 -0.13 -0.05 -0.35 -0.04 0.97 0.39 3h49B1 VAL 221 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 3h49B1 LYS 222 H -0.16 0.54 0.29 -0.55 8.42 8.54 3h49B1 LYS 222 HA -0.11 0.04 0.56 -0.75 4.32 4.06 3h49B1 LYS 222 HB2 -0.31 0.13 0.34 -0.04 1.87 1.99 3h49B1 LYS 222 HB3 -0.18 -0.12 0.12 -0.04 1.79 1.57 3h49B1 LYS 222 HG2 -0.16 0.27 0.13 -0.04 1.46 1.66 3h49B1 LYS 222 HG3 -0.15 -0.08 0.07 -0.04 1.46 1.26 3h49B1 LYS 222 HD2 -0.09 -0.14 0.03 -0.04 1.69 1.44 3h49B1 LYS 222 HD3 -0.10 0.10 -0.13 -0.04 1.68 1.52 3h49B1 LYS 222 HE2 -0.09 -0.11 0.00 -0.04 2.99 2.75 3h49B1 LYS 222 HE3 -0.09 -0.07 0.03 -0.04 2.99 2.81 3h49B1 THR 223 H -0.30 0.39 0.09 -0.55 8.28 7.91 3h49B1 THR 223 HA -0.12 0.24 1.05 -0.75 4.39 4.81 3h49B1 THR 223 HB -0.47 0.06 0.21 -0.04 4.32 4.08 3h49B1 THR 223 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 3h49B1 VAL 224 H -0.07 0.67 0.30 -0.55 8.24 8.59 3h49B1 VAL 224 HA -0.17 0.16 1.01 -0.75 4.13 4.38 3h49B1 VAL 224 HB 0.06 -0.04 0.18 -0.04 2.12 2.28 3h49B1 VAL 224 HG13 0.08 -0.03 -0.14 -0.04 0.97 0.84 3h49B1 VAL 224 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 3h49B1 VAL 225 H -0.29 0.85 0.33 -0.55 8.24 8.58 3h49B1 VAL 225 HA -0.02 0.18 1.04 -0.75 4.13 4.58 3h49B1 VAL 225 HB -0.58 -0.00 0.09 -0.04 2.12 1.59 3h49B1 VAL 225 HG13 0.18 -0.02 -0.21 -0.04 0.97 0.88 3h49B1 VAL 225 HG23 -0.45 0.01 -0.24 -0.04 0.95 0.23 3h49B1 ILE 226 H 0.14 0.83 0.28 -0.55 8.25 8.95 3h49B1 ILE 226 HA 0.07 0.26 1.02 -0.75 4.18 4.77 3h49B1 ILE 226 HB 0.26 -0.04 0.14 -0.04 1.89 2.21 3h49B1 ILE 226 HG12 0.15 0.06 -0.20 -0.04 1.49 1.46 3h49B1 ILE 226 HG13 0.22 0.04 -0.23 -0.04 1.21 1.21 3h49B1 ILE 226 HG23 0.20 0.02 -0.17 -0.04 0.93 0.95 3h49B1 ILE 226 HD13 0.28 -0.02 -0.11 -0.04 0.88 0.98 3h49B1 LYS 227 H -0.10 0.24 0.16 -0.55 8.42 8.17 3h49B1 LYS 227 HA -0.35 0.15 0.62 -0.75 4.32 3.98 3h49B1 LYS 227 HB2 -0.82 0.07 0.09 -0.04 1.87 1.16 3h49B1 LYS 227 HB3 -0.23 -0.07 0.17 -0.04 1.79 1.62 3h49B1 LYS 227 HG2 -0.22 -0.31 -0.03 -0.04 1.46 0.86 3h49B1 LYS 227 HG3 -0.61 0.14 0.03 -0.04 1.46 0.98 3h49B1 LYS 227 HD2 -0.40 0.05 -0.06 -0.04 1.69 1.23 3h49B1 LYS 227 HD3 -0.14 -0.07 -0.07 -0.04 1.68 1.35 3h49B1 LYS 227 HE2 0.02 0.08 -0.08 -0.04 2.99 2.97 3h49B1 LYS 227 HE3 0.04 0.01 -0.19 -0.04 2.99 2.81 3h49B1 THR 228 H -0.09 0.69 0.19 -0.55 8.28 8.53 3h49B1 THR 228 HA -0.13 0.15 0.79 -0.75 4.39 4.46 3h49B1 THR 228 HB -0.13 -0.01 0.03 -0.04 4.32 4.17 3h49B1 THR 228 HG23 -0.11 0.03 -0.21 -0.04 1.22 0.89 3h49B1 GLY 229 H -0.09 0.06 -0.27 -0.55 8.43 7.58 3h49B1 GLY 229 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.83 3h49B1 GLY 229 HA3 -0.03 0.05 0.28 -0.51 4.01 3.80 3h49B1 LYS 230 H -0.00 0.12 0.06 -0.55 8.42 8.05 3h49B1 LYS 230 HA 0.00 0.04 0.43 -0.75 4.32 4.05 3h49B1 LYS 230 HB2 -0.02 0.75 1.06 -0.04 1.87 3.62 3h49B1 LYS 230 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 3h49B1 LYS 230 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 3h49B1 LYS 230 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 3h49B1 LYS 230 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 3h49B1 LYS 230 HD3 0.00 -0.02 0.05 -0.04 1.68 1.66 3h49B1 LYS 230 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3h49B1 LYS 230 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3h49B1 ASP 231 H -0.03 0.60 -0.46 -0.55 8.40 7.97 3h49B1 ASP 231 HA 0.00 0.10 0.54 -0.75 4.63 4.52 3h49B1 ASP 231 HB2 -0.04 0.03 -0.10 -0.04 2.71 2.56 3h49B1 ASP 231 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 3h49B1 GLY 232 H 0.01 -0.15 -0.82 -0.55 8.43 6.93 3h49B1 GLY 232 HA2 0.07 -0.04 0.13 -0.51 4.01 3.65 3h49B1 GLY 232 HA3 0.07 0.43 0.54 -0.51 4.01 4.54 3h49B1 CYS 233 H 0.11 0.70 0.29 -0.55 8.50 9.05 3h49B1 CYS 233 HA 0.04 -0.04 0.69 -0.75 4.58 4.51 3h49B1 CYS 233 HB2 0.15 0.05 -0.14 -0.04 2.97 2.99 3h49B1 CYS 233 HB3 0.05 -0.05 -0.21 -0.04 2.97 2.73 3h49B1 PHE 234 H 0.20 0.78 0.29 -0.55 8.34 9.06 3h49B1 PHE 234 HA 0.04 0.17 0.91 -0.75 4.62 4.98 3h49B1 PHE 234 HB2 -0.00 -0.00 -0.02 -0.04 3.15 3.08 3h49B1 PHE 234 HB3 0.02 -0.02 0.15 -0.04 3.06 3.17 3h49B1 PHE 234 HD2 0.04 0.00 -0.10 -0.04 7.28 7.18 3h49B1 PHE 234 HE2 0.04 0.03 -0.14 -0.04 7.38 7.27 3h49B1 PHE 234 HZ 0.03 -0.01 -0.15 -0.04 7.32 7.14 3h49B1 ILE 235 H -0.39 0.28 0.22 -0.55 8.25 7.81 3h49B1 ILE 235 HA -0.12 0.37 1.19 -0.75 4.18 4.87 3h49B1 ILE 235 HB -0.06 0.01 0.04 -0.04 1.89 1.84 3h49B1 ILE 235 HG12 0.09 0.02 -0.11 -0.04 1.49 1.44 3h49B1 ILE 235 HG13 0.10 -0.11 -0.38 -0.04 1.21 0.78 3h49B1 ILE 235 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 3h49B1 ILE 235 HD13 0.28 0.00 -0.14 -0.04 0.88 0.98 3h49B1 LYS 236 H -0.11 0.60 0.37 -0.55 8.42 8.72 3h49B1 LYS 236 HA -0.18 0.18 0.97 -0.75 4.32 4.54 3h49B1 LYS 236 HB2 -0.11 -0.07 -0.17 -0.04 1.87 1.48 3h49B1 LYS 236 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 3h49B1 LYS 236 HG2 0.02 0.25 0.02 -0.04 1.46 1.71 3h49B1 LYS 236 HG3 -0.01 0.04 0.15 -0.04 1.46 1.60 3h49B1 LYS 236 HD2 0.32 -0.11 -0.03 -0.04 1.69 1.83 3h49B1 LYS 236 HD3 0.15 -0.04 -0.09 -0.04 1.68 1.66 3h49B1 LYS 236 HE2 0.11 0.00 0.01 -0.04 2.99 3.07 3h49B1 LYS 236 HE3 0.12 -0.08 -0.01 -0.04 2.99 2.98 3h49B1 ARG 237 H -0.05 0.22 0.24 -0.55 8.46 8.32 3h49B1 ARG 237 HA -0.05 0.43 0.89 -0.75 4.34 4.86 3h49B1 ARG 237 HB2 -0.04 -0.03 -0.13 -0.04 1.90 1.67 3h49B1 ARG 237 HB3 -0.03 -0.13 0.04 -0.04 1.80 1.64 3h49B1 ARG 237 HG2 -0.04 -0.11 0.13 -0.04 1.67 1.61 3h49B1 ARG 237 HG3 -0.07 0.41 0.18 -0.04 1.67 2.15 3h49B1 ARG 237 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 3h49B1 ARG 237 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3h49B1 GLY 238 H -0.03 0.30 0.19 -0.55 8.43 8.33 3h49B1 GLY 238 HA2 -0.00 0.08 0.41 -0.51 4.01 3.99 3h49B1 GLY 238 HA3 -0.02 0.07 0.38 -0.51 4.01 3.94 3h49B1 ASP 239 H -0.02 -0.04 -0.75 -0.55 8.40 7.05 3h49B1 ASP 239 HA -0.00 0.16 0.46 -0.75 4.63 4.49 3h49B1 ASP 239 HB2 -0.01 0.00 0.05 -0.04 2.71 2.72 3h49B1 ASP 239 HB3 -0.01 0.09 -0.36 -0.04 2.70 2.38 3h49B1 THR 241 HA -0.20 0.13 0.34 -0.75 4.39 3.90 3h49B1 THR 241 HB -0.15 -0.00 0.08 -0.04 4.32 4.20 3h49B1 THR 241 HG23 0.04 -0.03 0.06 -0.04 1.22 1.25 3h49B1 LYS 243 HA 0.06 0.00 0.46 -0.75 4.32 4.09 3h49B1 LYS 243 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 3h49B1 LYS 243 HB3 0.08 0.02 -0.03 -0.04 1.79 1.82 3h49B1 LYS 243 HG2 0.28 -0.05 0.07 -0.04 1.46 1.72 3h49B1 LYS 243 HG3 0.13 -0.00 -0.02 -0.04 1.46 1.53 3h49B1 LYS 243 HD2 0.11 0.02 -0.02 -0.04 1.69 1.75 3h49B1 LYS 243 HD3 0.18 -0.07 -0.02 -0.04 1.68 1.74 3h49B1 LYS 243 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 3h49B1 LYS 243 HE3 0.06 0.03 0.00 -0.04 2.99 3.04 3h49B1 VAL 244 H 0.09 0.48 0.24 -0.55 8.24 8.50 3h49B1 VAL 244 HA 0.06 0.22 0.97 -0.75 4.13 4.62 3h49B1 VAL 244 HB 0.14 -0.12 0.10 -0.04 2.12 2.20 3h49B1 VAL 244 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 3h49B1 VAL 244 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.86 3h49B1 PRO 245 HA 0.05 0.15 0.23 -0.51 4.44 4.35 3h49B1 PRO 245 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.23 3h49B1 PRO 245 HB3 0.03 0.02 0.05 -0.04 2.02 2.09 3h49B1 PRO 245 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 3h49B1 PRO 245 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3h49B1 PRO 245 HD2 0.05 0.09 0.15 -0.04 3.68 3.92 3h49B1 PRO 245 HD3 0.04 0.31 0.20 -0.04 3.65 4.16 3h49B1 ALA 246 H 0.03 0.16 -0.07 -0.55 8.40 7.98 3h49B1 ALA 246 HA 0.05 0.23 0.56 -0.75 4.34 4.43 3h49B1 ALA 246 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 3h49B1 THR 255 HA 0.02 -0.04 0.21 -0.75 4.39 3.83 3h49B1 THR 255 HB 0.03 -0.02 -0.02 -0.04 4.32 4.26 3h49B1 THR 255 HG23 0.02 0.01 0.04 -0.04 1.22 1.26 3h49B1 ILE 256 H 0.03 0.28 0.10 -0.55 8.25 8.12 3h49B1 ILE 256 HA 0.05 0.08 0.42 -0.75 4.18 3.97 3h49B1 ILE 256 HB 0.04 -0.01 0.13 -0.04 1.89 2.00 3h49B1 ILE 256 HG12 0.04 0.04 0.09 -0.04 1.49 1.61 3h49B1 ILE 256 HG13 0.05 0.06 0.03 -0.04 1.21 1.30 3h49B1 ILE 256 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 3h49B1 ILE 256 HD13 0.07 0.01 -0.01 -0.04 0.88 0.90 3h49B1 GLY 257 H 0.03 0.20 -0.08 -0.55 8.43 8.04 3h49B1 GLY 257 HA2 0.03 0.17 0.76 -0.51 4.01 4.45 3h49B1 GLY 257 HA3 0.03 0.06 0.27 -0.51 4.01 3.85 3h49B1 ALA 258 H 0.03 0.32 -0.58 -0.55 8.40 7.62 3h49B1 ALA 258 HA 0.05 0.09 0.32 -0.75 4.34 4.05 3h49B1 ALA 258 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3h49B1 GLY 259 H 0.03 0.22 -0.18 -0.55 8.43 7.96 3h49B1 GLY 259 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 3h49B1 GLY 259 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 3h49B1 ASP 260 H 0.03 0.15 -0.29 -0.55 8.40 7.74 3h49B1 ASP 260 HA -0.01 0.05 0.41 -0.75 4.63 4.32 3h49B1 ASP 260 HB2 0.01 0.10 0.04 -0.04 2.71 2.82 3h49B1 ASP 260 HB3 0.00 0.02 -0.14 -0.04 2.70 2.53 3h49B1 ASN 261 H 0.04 0.61 -0.12 -0.55 8.53 8.52 3h49B1 ASN 261 HA 0.01 0.02 0.33 -0.75 4.76 4.36 3h49B1 ASN 261 HB2 0.05 0.11 0.09 -0.04 2.88 3.09 3h49B1 ASN 261 HB3 0.03 0.04 -0.36 -0.04 2.79 2.46 3h49B1 ASN 261 HD21 0.02 -0.15 -0.09 -0.04 7.03 6.77 3h49B1 ASN 261 HD22 0.03 0.06 -0.29 -0.04 7.74 7.49 3h49B1 PHE 262 H 0.18 0.59 -0.18 -0.55 8.34 8.37 3h49B1 PHE 262 HA 0.02 0.19 0.38 -0.75 4.62 4.45 3h49B1 PHE 262 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 3h49B1 PHE 262 HB3 -0.02 0.07 0.15 -0.04 3.06 3.23 3h49B1 PHE 262 HD2 0.03 0.04 -0.24 -0.04 7.28 7.07 3h49B1 PHE 262 HE2 0.21 0.05 -0.20 -0.04 7.38 7.40 3h49B1 PHE 262 HZ 0.23 0.01 -0.19 -0.04 7.32 7.34 3h49B1 ALA 263 H 0.03 0.52 -0.06 -0.55 8.40 8.35 3h49B1 ALA 263 HA -0.78 0.03 0.31 -0.75 4.34 3.15 3h49B1 ALA 263 HB3 -0.46 0.01 0.03 -0.04 1.41 0.95 3h49B1 SER 264 H -0.09 0.51 -0.34 -0.55 8.46 8.00 3h49B1 SER 264 HA -0.07 0.03 0.37 -0.75 4.49 4.06 3h49B1 SER 264 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 3h49B1 SER 264 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.75 3h49B1 GLY 265 H -0.06 0.59 -0.15 -0.55 8.43 8.27 3h49B1 GLY 265 HA2 0.19 0.05 0.41 -0.51 4.01 4.14 3h49B1 GLY 265 HA3 0.03 0.08 0.22 -0.51 4.01 3.83 3h49B1 PHE 266 H -0.11 0.55 -0.15 -0.55 8.34 8.08 3h49B1 PHE 266 HA -0.14 0.11 0.37 -0.75 4.62 4.21 3h49B1 PHE 266 HB2 -0.46 0.04 0.02 -0.04 3.15 2.72 3h49B1 PHE 266 HB3 -0.22 0.07 0.00 -0.04 3.06 2.88 3h49B1 PHE 266 HD2 -0.16 0.02 -0.27 -0.04 7.28 6.82 3h49B1 PHE 266 HE2 -0.24 0.00 -0.16 -0.04 7.38 6.95 3h49B1 PHE 266 HZ 0.04 -0.01 -0.12 -0.04 7.32 7.19 3h49B1 ILE 267 H -0.03 0.58 -0.24 -0.55 8.25 8.02 3h49B1 ILE 267 HA -0.02 0.02 0.33 -0.75 4.18 3.76 3h49B1 ILE 267 HB -0.07 0.08 0.09 -0.04 1.89 1.95 3h49B1 ILE 267 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 3h49B1 ILE 267 HG13 -0.08 0.08 0.00 -0.04 1.21 1.16 3h49B1 ILE 267 HG23 -0.09 -0.00 -0.26 -0.04 0.93 0.55 3h49B1 ILE 267 HD13 -0.07 -0.05 -0.19 -0.04 0.88 0.53 3h49B1 ALA 268 H -0.05 0.51 -0.23 -0.55 8.40 8.08 3h49B1 ALA 268 HA -0.34 0.04 0.35 -0.75 4.34 3.64 3h49B1 ALA 268 HB3 0.10 0.03 0.06 -0.04 1.41 1.55 3h49B1 ALA 269 H -0.22 0.51 -0.29 -0.55 8.40 7.84 3h49B1 ALA 269 HA -0.45 0.02 0.33 -0.75 4.34 3.49 3h49B1 ALA 269 HB3 -0.38 0.01 0.03 -0.04 1.41 1.02 3h49B1 LEU 270 H -0.25 0.48 -0.20 -0.55 8.37 7.85 3h49B1 LEU 270 HA -0.20 0.04 0.38 -0.75 4.35 3.81 3h49B1 LEU 270 HB2 -0.15 0.12 0.12 -0.04 1.64 1.69 3h49B1 LEU 270 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 3h49B1 LEU 270 HG -0.27 0.11 -0.04 -0.04 1.64 1.40 3h49B1 LEU 270 HD13 -0.39 -0.03 -0.13 -0.04 0.93 0.34 3h49B1 LEU 270 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 3h49B1 LEU 271 H -0.24 0.51 -0.23 -0.55 8.37 7.86 3h49B1 LEU 271 HA -0.14 0.06 0.38 -0.75 4.35 3.90 3h49B1 LEU 271 HB2 -0.62 0.17 0.08 -0.04 1.64 1.22 3h49B1 LEU 271 HB3 -0.32 -0.05 0.03 -0.04 1.64 1.26 3h49B1 LEU 271 HG -0.25 0.15 -0.01 -0.04 1.64 1.50 3h49B1 LEU 271 HD13 -0.44 -0.04 -0.13 -0.04 0.93 0.28 3h49B1 LEU 271 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 3h49B1 GLU 272 H -0.19 0.27 -0.62 -0.55 8.60 7.51 3h49B1 GLU 272 HA -0.05 0.13 0.69 -0.75 4.29 4.30 3h49B1 GLU 272 HB2 -0.20 0.04 0.09 -0.04 2.09 1.98 3h49B1 GLU 272 HB3 -0.11 -0.10 0.12 -0.04 1.99 1.86 3h49B1 GLU 272 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.24 3h49B1 GLU 272 HG3 0.01 0.08 -0.13 -0.04 2.34 2.27 3h49B1 GLY 273 H -0.11 0.52 -0.39 -0.55 8.43 7.91 3h49B1 GLY 273 HA2 -0.06 0.07 0.29 -0.51 4.01 3.80 3h49B1 GLY 273 HA3 -0.06 -0.01 0.39 -0.51 4.01 3.83 3h49B1 LYS 274 H -0.15 0.42 -0.16 -0.55 8.42 7.98 3h49B1 LYS 274 HA -0.09 0.05 0.51 -0.75 4.32 4.03 3h49B1 LYS 274 HB2 -0.21 0.02 -0.14 -0.04 1.87 1.49 3h49B1 LYS 274 HB3 -0.14 -0.17 -0.06 -0.04 1.79 1.39 3h49B1 LYS 274 HG2 -0.13 -0.01 -0.08 -0.04 1.46 1.21 3h49B1 LYS 274 HG3 -0.19 0.13 -0.11 -0.04 1.46 1.25 3h49B1 LYS 274 HD2 -0.36 -0.03 -0.08 -0.04 1.69 1.17 3h49B1 LYS 274 HD3 -0.16 -0.09 -0.11 -0.04 1.68 1.29 3h49B1 LYS 274 HE2 -0.14 -0.01 -0.04 -0.04 2.99 2.75 3h49B1 LYS 274 HE3 -0.30 0.07 -0.04 -0.04 2.99 2.68 3h49B1 ASN 275 H -0.07 0.05 0.14 -0.55 8.53 8.10 3h49B1 ASN 275 HA -0.04 0.22 0.46 -0.75 4.76 4.65 3h49B1 ASN 275 HB2 -0.02 -0.06 0.15 -0.04 2.88 2.91 3h49B1 ASN 275 HB3 -0.03 0.14 0.12 -0.04 2.79 2.98 3h49B1 ASN 275 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 3h49B1 ASN 275 HD22 -0.02 0.11 0.06 -0.04 7.74 7.84 3h49B1 LEU 276 H -0.00 0.20 0.12 -0.55 8.37 8.14 3h49B1 LEU 276 HA -0.03 0.13 0.29 -0.75 4.35 3.98 3h49B1 LEU 276 HB2 0.06 0.06 0.11 -0.04 1.64 1.84 3h49B1 LEU 276 HB3 0.04 -0.01 0.04 -0.04 1.64 1.66 3h49B1 LEU 276 HG 0.14 -0.02 -0.16 -0.04 1.64 1.56 3h49B1 LEU 276 HD13 0.33 0.01 -0.05 -0.04 0.93 1.17 3h49B1 LEU 276 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 3h49B1 ARG 277 H -0.01 0.10 -0.18 -0.55 8.46 7.82 3h49B1 ARG 277 HA 0.02 0.12 0.36 -0.75 4.34 4.09 3h49B1 ARG 277 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 3h49B1 ARG 277 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 3h49B1 ARG 277 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 3h49B1 ARG 277 HG3 0.02 0.07 0.00 -0.04 1.67 1.72 3h49B1 ARG 277 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 3h49B1 ARG 277 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3h49B1 GLU 278 H -0.05 0.08 -0.27 -0.55 8.60 7.82 3h49B1 GLU 278 HA -0.02 0.05 0.36 -0.75 4.29 3.93 3h49B1 GLU 278 HB2 -0.09 0.09 0.01 -0.04 2.09 2.05 3h49B1 GLU 278 HB3 -0.06 0.05 0.00 -0.04 1.99 1.94 3h49B1 GLU 278 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 3h49B1 GLU 278 HG3 -0.03 -0.11 0.03 -0.04 2.34 2.19 3h49B1 CYS 279 H -0.21 0.52 -0.37 -0.55 8.50 7.90 3h49B1 CYS 279 HA -0.38 0.04 0.36 -0.75 4.58 3.85 3h49B1 CYS 279 HB2 -0.69 0.09 0.03 -0.04 2.97 2.35 3h49B1 CYS 279 HB3 -1.90 -0.04 -0.07 -0.04 2.97 0.92 3h49B1 ALA 280 H -0.13 0.56 -0.17 -0.55 8.40 8.12 3h49B1 ALA 280 HA 0.20 -0.02 0.35 -0.75 4.34 4.11 3h49B1 ALA 280 HB3 0.19 0.03 0.04 -0.04 1.41 1.63 3h49B1 ARG 281 H 0.01 0.56 -0.14 -0.55 8.46 8.34 3h49B1 ARG 281 HA 0.06 0.07 0.39 -0.75 4.34 4.10 3h49B1 ARG 281 HB2 0.03 0.05 0.11 -0.04 1.90 2.05 3h49B1 ARG 281 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 3h49B1 ARG 281 HG2 0.04 0.04 0.00 -0.04 1.67 1.71 3h49B1 ARG 281 HG3 0.03 0.15 0.03 -0.04 1.67 1.84 3h49B1 ARG 281 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 3h49B1 ARG 281 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.05 3h49B1 PHE 282 H 0.08 0.62 -0.24 -0.55 8.34 8.24 3h49B1 PHE 282 HA -0.06 0.02 0.33 -0.75 4.62 4.15 3h49B1 PHE 282 HB2 -0.13 0.16 0.11 -0.04 3.15 3.26 3h49B1 PHE 282 HB3 -0.18 0.12 -0.02 -0.04 3.06 2.94 3h49B1 PHE 282 HD2 -0.08 0.06 -0.07 -0.04 7.28 7.15 3h49B1 PHE 282 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.26 3h49B1 PHE 282 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 3h49B1 ALA 283 H -0.06 0.59 -0.34 -0.55 8.40 8.04 3h49B1 ALA 283 HA -0.18 -0.05 0.39 -0.75 4.34 3.76 3h49B1 ALA 283 HB3 -0.77 0.01 0.04 -0.04 1.41 0.66 3h49B1 ASN 284 H 0.06 0.70 -0.17 -0.55 8.53 8.57 3h49B1 ASN 284 HA 0.28 -0.08 0.35 -0.75 4.76 4.55 3h49B1 ASN 284 HB2 0.08 0.19 0.13 -0.04 2.88 3.24 3h49B1 ASN 284 HB3 0.10 -0.10 -0.02 -0.04 2.79 2.73 3h49B1 ASN 284 HD21 0.19 -0.01 -0.19 -0.04 7.03 6.99 3h49B1 ASN 284 HD22 0.12 0.07 -0.16 -0.04 7.74 7.73 3h49B1 ALA 285 H -0.06 0.66 -0.21 -0.55 8.40 8.25 3h49B1 ALA 285 HA -0.06 0.01 0.42 -0.75 4.34 3.97 3h49B1 ALA 285 HB3 -0.20 0.04 0.05 -0.04 1.41 1.27 3h49B1 THR 286 H -0.20 0.64 -0.19 -0.55 8.28 7.98 3h49B1 THR 286 HA -0.16 0.01 0.42 -0.75 4.39 3.90 3h49B1 THR 286 HB -0.09 0.15 0.07 -0.04 4.32 4.41 3h49B1 THR 286 HG23 -0.04 -0.06 -0.05 -0.04 1.22 1.03 3h49B1 ALA 287 H 0.02 0.52 -0.35 -0.55 8.40 8.05 3h49B1 ALA 287 HA 0.05 -0.10 0.41 -0.75 4.34 3.95 3h49B1 ALA 287 HB3 0.14 0.02 0.01 -0.04 1.41 1.55 3h49B1 ALA 288 H 0.01 0.47 -0.17 -0.55 8.40 8.16 3h49B1 ALA 288 HA 0.01 -0.01 0.61 -0.75 4.34 4.20 3h49B1 ALA 288 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 3h49B1 ILE 289 H -0.04 0.56 -0.15 -0.55 8.25 8.07 3h49B1 ILE 289 HA -0.02 0.08 0.43 -0.75 4.18 3.91 3h49B1 ILE 289 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 3h49B1 ILE 289 HG12 -0.07 0.23 0.03 -0.04 1.49 1.64 3h49B1 ILE 289 HG13 -0.08 -0.07 -0.29 -0.04 1.21 0.73 3h49B1 ILE 289 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.60 3h49B1 ILE 289 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 3h49B1 SER 290 H -0.01 0.29 -0.48 -0.55 8.46 7.71 3h49B1 SER 290 HA 0.01 -0.03 0.31 -0.75 4.49 4.03 3h49B1 SER 290 HB2 0.00 0.32 -0.06 -0.04 3.95 4.18 3h49B1 SER 290 HB3 0.01 -0.25 0.22 -0.04 3.93 3.87 3h49B1 VAL 291 H -0.01 0.36 0.03 -0.55 8.24 8.07 3h49B1 VAL 291 HA -0.01 0.11 0.28 -0.75 4.13 3.75 3h49B1 VAL 291 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 3h49B1 VAL 291 HG13 0.01 0.03 -0.19 -0.04 0.97 0.77 3h49B1 VAL 291 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 3h49B1 LEU 292 H 0.01 0.03 -0.27 -0.55 8.37 7.60 3h49B1 LEU 292 HA 0.03 0.15 0.32 -0.75 4.35 4.09 3h49B1 LEU 292 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.60 3h49B1 LEU 292 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.52 3h49B1 LEU 292 HG 0.04 0.08 -0.17 -0.04 1.64 1.54 3h49B1 LEU 292 HD13 0.04 0.03 -0.02 -0.04 0.93 0.93 3h49B1 LEU 292 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 3h49B1 SER 293 H 0.02 0.08 -0.31 -0.55 8.46 7.70 3h49B1 SER 293 HA 0.03 0.10 0.52 -0.75 4.49 4.38 3h49B1 SER 293 HB2 0.02 -0.13 0.08 -0.04 3.95 3.88 3h49B1 SER 293 HB3 0.02 0.14 0.18 -0.04 3.93 4.23 3h49B1 VAL 294 H 0.01 0.58 0.12 -0.55 8.24 8.39 3h49B1 VAL 294 HA 0.01 0.07 0.57 -0.75 4.13 4.04 3h49B1 VAL 294 HB 0.00 -0.07 0.07 -0.04 2.12 2.08 3h49B1 VAL 294 HG13 0.01 0.01 0.06 -0.04 0.97 1.00 3h49B1 VAL 294 HG23 -0.00 0.08 -0.16 -0.04 0.95 0.83 3h49B1 GLY 295 H 0.01 0.41 -0.28 -0.55 8.43 8.03 3h49B1 GLY 295 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 3h49B1 GLY 295 HA3 0.01 0.17 0.32 -0.51 4.01 4.00 3h49B1 ALA 296 H 0.02 0.12 -0.61 -0.55 8.40 7.38 3h49B1 ALA 296 HA -0.00 0.17 0.63 -0.75 4.34 4.38 3h49B1 ALA 296 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 3h49B1 THR 297 H 0.01 0.15 0.02 -0.55 8.28 7.91 3h49B1 THR 297 HA 0.00 0.26 0.91 -0.75 4.39 4.81 3h49B1 THR 297 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 3h49B1 THR 297 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 3h49B1 THR 298 H 0.00 0.20 -0.24 -0.55 8.28 7.69 3h49B1 THR 298 HA -0.00 0.00 0.47 -0.75 4.39 4.11 3h49B1 THR 298 HB -0.00 0.04 0.03 -0.04 4.32 4.35 3h49B1 THR 298 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 3h49B1 GLY 299 H -0.00 0.00 0.17 -0.55 8.43 8.06 3h49B1 GLY 299 HA2 -0.01 0.27 0.84 -0.51 4.01 4.61 3h49B1 GLY 299 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.77 3h49B1 VAL 300 H -0.01 -0.03 0.03 -0.55 8.24 7.69 3h49B1 VAL 300 HA -0.01 0.21 0.82 -0.75 4.13 4.39 3h49B1 VAL 300 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 3h49B1 VAL 300 HG13 -0.01 0.04 0.02 -0.04 0.97 0.98 3h49B1 VAL 300 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.82 3h49B1 LYS 301 H -0.01 0.12 0.11 -0.55 8.42 8.08 3h49B1 LYS 301 HA -0.01 0.13 0.41 -0.75 4.32 4.10 3h49B1 LYS 301 HB2 -0.01 0.06 0.15 -0.04 1.87 2.04 3h49B1 LYS 301 HB3 -0.01 -0.09 0.18 -0.04 1.79 1.83 3h49B1 LYS 301 HG2 -0.01 -0.16 -0.12 -0.04 1.46 1.13 3h49B1 LYS 301 HG3 -0.02 0.12 0.04 -0.04 1.46 1.56 3h49B1 LYS 301 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3h49B1 LYS 301 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 3h49B1 LYS 301 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 3h49B1 LYS 301 HE3 -0.04 0.08 -0.01 -0.04 2.99 2.98 3h49B1 ASN 302 H -0.01 0.27 0.26 -0.55 8.53 8.50 3h49B1 ASN 302 HA -0.01 0.02 0.32 -0.75 4.76 4.34 3h49B1 ASN 302 HB2 -0.00 0.31 0.25 -0.04 2.88 3.39 3h49B1 ASN 302 HB3 0.00 -0.07 -0.09 -0.04 2.79 2.59 3h49B1 ASN 302 HD21 -0.01 0.25 0.20 -0.04 7.03 7.44 3h49B1 ASN 302 HD22 -0.01 0.01 0.14 -0.04 7.74 7.84 3h49B1 ARG 303 H 0.01 0.23 -0.18 -0.55 8.46 7.97 3h49B1 ARG 303 HA 0.04 0.03 0.46 -0.75 4.34 4.11 3h49B1 ARG 303 HB2 0.20 -0.03 0.10 -0.04 1.90 2.14 3h49B1 ARG 303 HB3 0.09 0.12 0.13 -0.04 1.80 2.09 3h49B1 ARG 303 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 3h49B1 ARG 303 HG3 0.04 -0.05 -0.25 -0.04 1.67 1.37 3h49B1 ARG 303 HD2 -0.02 0.33 0.01 -0.04 3.22 3.51 3h49B1 ARG 303 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3h49B1 LYS 304 H 0.01 0.61 -0.30 -0.55 8.42 8.18 3h49B1 LYS 304 HA 0.02 0.03 0.38 -0.75 4.32 4.00 3h49B1 LYS 304 HB2 -0.00 0.09 0.00 -0.04 1.87 1.92 3h49B1 LYS 304 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3h49B1 LYS 304 HG2 0.00 0.02 0.09 -0.04 1.46 1.52 3h49B1 LYS 304 HG3 -0.00 -0.09 0.06 -0.04 1.46 1.39 3h49B1 LYS 304 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 3h49B1 LYS 304 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 3h49B1 LYS 304 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3h49B1 LYS 304 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3h49B1 LEU 305 H -0.01 0.38 -0.31 -0.55 8.37 7.89 3h49B1 LEU 305 HA -0.02 0.04 0.36 -0.75 4.35 3.97 3h49B1 LEU 305 HB2 -0.03 0.18 0.09 -0.04 1.64 1.84 3h49B1 LEU 305 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.53 3h49B1 LEU 305 HG -0.01 0.00 -0.07 -0.04 1.64 1.53 3h49B1 LEU 305 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 3h49B1 LEU 305 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3h49B1 VAL 306 H -0.06 0.21 -0.25 -0.55 8.24 7.59 3h49B1 VAL 306 HA -0.16 0.06 0.35 -0.75 4.13 3.63 3h49B1 VAL 306 HB -0.22 0.12 0.13 -0.04 2.12 2.11 3h49B1 VAL 306 HG13 -0.97 -0.02 -0.17 -0.04 0.97 -0.24 3h49B1 VAL 306 HG23 -0.19 0.02 -0.03 -0.04 0.95 0.71 3h49B1 GLU 307 H 0.01 0.67 -0.01 -0.55 8.60 8.73 3h49B1 GLU 307 HA 0.06 -0.02 0.34 -0.75 4.29 3.92 3h49B1 GLU 307 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 3h49B1 GLU 307 HB3 0.06 -0.03 0.00 -0.04 1.99 1.98 3h49B1 GLU 307 HG2 0.24 -0.05 0.01 -0.04 2.34 2.50 3h49B1 GLU 307 HG3 0.15 0.26 0.08 -0.04 2.34 2.79 3h49B1 GLN 308 H -0.01 0.54 -0.31 -0.55 8.47 8.14 3h49B1 GLN 308 HA -0.00 -0.02 0.35 -0.75 4.36 3.94 3h49B1 GLN 308 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 3h49B1 GLN 308 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.84 3h49B1 GLN 308 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 3h49B1 GLN 308 HG3 -0.00 0.07 0.04 -0.04 2.39 2.46 3h49B1 GLN 308 HE21 -0.00 -0.08 -0.11 -0.04 6.97 6.74 3h49B1 GLN 308 HE22 -0.00 -0.02 -0.13 -0.04 7.69 7.50 3h49B1 LEU 309 H -0.04 0.33 -0.31 -0.55 8.37 7.81 3h49B1 LEU 309 HA -0.02 -0.05 0.37 -0.75 4.35 3.90 3h49B1 LEU 309 HB2 -0.05 0.06 0.15 -0.04 1.64 1.76 3h49B1 LEU 309 HB3 -0.07 0.07 0.09 -0.04 1.64 1.69 3h49B1 LEU 309 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 3h49B1 LEU 309 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 3h49B1 LEU 309 HD23 -0.04 -0.04 0.01 -0.04 0.89 0.77 3h49B1 LEU 310 H -0.03 0.30 -0.35 -0.55 8.37 7.74 3h49B1 LEU 310 HA -0.00 0.06 0.30 -0.75 4.35 3.95 3h49B1 LEU 310 HB2 0.03 0.12 0.08 -0.04 1.64 1.83 3h49B1 LEU 310 HB3 0.03 -0.08 0.02 -0.04 1.64 1.56 3h49B1 LEU 310 HG -0.07 0.17 -0.06 -0.04 1.64 1.63 3h49B1 LEU 310 HD13 0.12 -0.04 -0.12 -0.04 0.93 0.85 3h49B1 LEU 310 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69