============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 95.909 27.354 -4.521 -99.200 -91.000 TYR 29 0.840 68.821 4.403 2.274 -99.200 -91.000 TYR 45 0.840 58.040 9.188 -3.887 -99.200 -91.000 PHE 58 1.000 43.748 -10.034 -3.437 -99.200 -91.000 PHE 68 1.000 45.540 -15.080 4.402 -99.200 -91.000 PHE 96 1.000 73.161 13.263 3.484 -99.200 -91.000 HIS 104 0.900 77.594 20.563 -7.545 -99.200 -91.000 HIS 113 0.900 84.114 33.082 -11.047 -99.200 -91.000 HIS 114 0.900 86.251 32.505 -5.805 -99.200 -91.000 PHE 125 1.000 103.907 36.371 -13.649 -99.200 -91.000 TYR 127 0.840 101.381 36.564 -24.020 -99.200 -91.000 PHE 147 1.000 99.668 33.381 -9.589 -99.200 -91.000 PHE 158 1.000 91.301 28.729 6.645 -99.200 -91.000 TYR 180 0.840 61.977 4.099 7.825 -99.200 -91.000 HIS 181 0.900 65.413 1.516 9.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x03A1 GLY 26 HA2 -0.01 -0.08 0.17 -0.51 4.01 3.58 1x03A1 GLY 26 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 1x03A1 THR 27 H -0.02 0.05 0.10 -0.55 8.28 7.85 1x03A1 THR 27 HA -0.03 0.02 0.41 -0.75 4.39 4.03 1x03A1 THR 27 HB -0.08 -0.01 0.13 -0.04 4.32 4.32 1x03A1 THR 27 HG23 -0.58 0.00 -0.10 -0.04 1.22 0.50 1x03A1 LYS 28 H -0.03 0.08 0.18 -0.55 8.42 8.09 1x03A1 LYS 28 HA 0.01 0.27 0.96 -0.75 4.32 4.80 1x03A1 LYS 28 HB2 0.00 -0.07 0.01 -0.04 1.87 1.77 1x03A1 LYS 28 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1x03A1 LYS 28 HG2 0.01 0.08 -0.10 -0.04 1.46 1.41 1x03A1 LYS 28 HG3 -0.00 0.11 -0.20 -0.04 1.46 1.33 1x03A1 LYS 28 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 1x03A1 LYS 28 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1x03A1 LYS 28 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1x03A1 LYS 28 HE3 0.00 0.09 -0.02 -0.04 2.99 3.02 1x03A1 LEU 29 H 0.01 0.23 0.13 -0.55 8.37 8.19 1x03A1 LEU 29 HA -0.06 0.13 0.91 -0.75 4.35 4.58 1x03A1 LEU 29 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 1x03A1 LEU 29 HB3 -0.37 -0.00 0.02 -0.04 1.64 1.24 1x03A1 LEU 29 HG -0.07 -0.05 -0.32 -0.04 1.64 1.16 1x03A1 LEU 29 HD13 -0.33 0.02 -0.07 -0.04 0.93 0.51 1x03A1 LEU 29 HD23 -0.54 0.02 -0.08 -0.04 0.89 0.25 1x03A1 ASP 30 H 0.02 0.14 0.15 -0.55 8.40 8.16 1x03A1 ASP 30 HA 0.04 0.09 0.38 -0.75 4.63 4.39 1x03A1 ASP 30 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 1x03A1 ASP 30 HB3 0.04 0.10 0.15 -0.04 2.70 2.95 1x03A1 ASP 31 H 0.05 0.16 0.19 -0.55 8.40 8.25 1x03A1 ASP 31 HA 0.07 0.13 0.38 -0.75 4.63 4.45 1x03A1 ASP 31 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1x03A1 ASP 31 HB3 0.04 0.06 0.05 -0.04 2.70 2.80 1x03A1 ASP 32 H 0.07 0.02 -0.26 -0.55 8.40 7.68 1x03A1 ASP 32 HA 0.04 0.07 0.37 -0.75 4.63 4.36 1x03A1 ASP 32 HB2 0.07 -0.10 0.06 -0.04 2.71 2.70 1x03A1 ASP 32 HB3 0.06 0.11 -0.06 -0.04 2.70 2.77 1x03A1 PHE 33 H 0.21 0.03 -0.23 -0.55 8.34 7.79 1x03A1 PHE 33 HA 0.02 0.09 0.37 -0.75 4.62 4.34 1x03A1 PHE 33 HB2 0.01 -0.12 0.09 -0.04 3.15 3.09 1x03A1 PHE 33 HB3 0.02 0.07 0.02 -0.04 3.06 3.12 1x03A1 PHE 33 HD2 -0.00 -0.01 -0.22 -0.04 7.28 7.01 1x03A1 PHE 33 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 1x03A1 PHE 33 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.22 1x03A1 LYS 34 H 0.24 0.38 -0.18 -0.55 8.42 8.31 1x03A1 LYS 34 HA 0.20 0.01 0.31 -0.75 4.32 4.09 1x03A1 LYS 34 HB2 0.09 0.03 0.07 -0.04 1.87 2.02 1x03A1 LYS 34 HB3 0.09 -0.05 0.00 -0.04 1.79 1.79 1x03A1 LYS 34 HG2 0.21 -0.07 -0.04 -0.04 1.46 1.52 1x03A1 LYS 34 HG3 0.12 0.12 -0.17 -0.04 1.46 1.49 1x03A1 LYS 34 HD2 0.07 -0.03 0.01 -0.04 1.69 1.71 1x03A1 LYS 34 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.65 1x03A1 LYS 34 HE2 0.09 0.01 -0.00 -0.04 2.99 3.05 1x03A1 LYS 34 HE3 0.12 0.00 -0.01 -0.04 2.99 3.06 1x03A1 GLU 35 H 0.04 0.52 -0.37 -0.55 8.60 8.25 1x03A1 GLU 35 HA 0.01 -0.04 0.32 -0.75 4.29 3.82 1x03A1 GLU 35 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 1x03A1 GLU 35 HB3 0.01 0.25 0.21 -0.04 1.99 2.42 1x03A1 GLU 35 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1x03A1 GLU 35 HG3 -0.01 0.01 0.12 -0.04 2.34 2.41 1x03A1 GLU 37 HA -0.12 -0.08 0.33 -0.75 4.29 3.66 1x03A1 GLU 37 HB2 -0.15 0.03 0.05 -0.04 2.09 1.98 1x03A1 GLU 37 HB3 0.01 0.13 -0.01 -0.04 1.99 2.08 1x03A1 GLU 37 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.16 1x03A1 GLU 37 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1x03A1 ARG 38 H -0.02 0.57 -1.25 -0.55 8.46 7.20 1x03A1 ARG 38 HA 0.00 -0.03 0.50 -0.75 4.34 4.05 1x03A1 ARG 38 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 1x03A1 ARG 38 HB3 -0.00 0.09 0.30 -0.04 1.80 2.15 1x03A1 ARG 38 HG2 0.00 -0.07 -0.08 -0.04 1.67 1.47 1x03A1 ARG 38 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 1x03A1 ARG 38 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1x03A1 ARG 38 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1x03A1 LYS 39 H -0.03 0.70 0.26 -0.55 8.42 8.80 1x03A1 LYS 39 HA -0.02 -0.02 0.41 -0.75 4.32 3.94 1x03A1 LYS 39 HB2 -0.04 0.07 -0.00 -0.04 1.87 1.85 1x03A1 LYS 39 HB3 -0.03 -0.00 -0.01 -0.04 1.79 1.70 1x03A1 LYS 39 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1x03A1 LYS 39 HG3 -0.02 0.09 0.12 -0.04 1.46 1.61 1x03A1 LYS 39 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 1x03A1 LYS 39 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1x03A1 LYS 39 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1x03A1 LYS 39 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1x03A1 VAL 40 H -0.05 0.20 -0.52 -0.55 8.24 7.33 1x03A1 VAL 40 HA -0.04 0.02 0.33 -0.75 4.13 3.68 1x03A1 VAL 40 HB -0.05 0.22 0.10 -0.04 2.12 2.35 1x03A1 VAL 40 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1x03A1 VAL 40 HG23 -0.08 0.00 -0.05 -0.04 0.95 0.77 1x03A1 ASP 41 H -0.02 0.57 -0.05 -0.55 8.40 8.35 1x03A1 ASP 41 HA -0.00 -0.02 0.40 -0.75 4.63 4.26 1x03A1 ASP 41 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 1x03A1 ASP 41 HB3 0.00 0.12 0.25 -0.04 2.70 3.04 1x03A1 VAL 42 H -0.01 0.67 -0.03 -0.55 8.24 8.32 1x03A1 VAL 42 HA 0.00 -0.02 0.36 -0.75 4.13 3.72 1x03A1 VAL 42 HB -0.01 0.08 0.16 -0.04 2.12 2.31 1x03A1 VAL 42 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1x03A1 VAL 42 HG23 -0.00 0.05 0.01 -0.04 0.95 0.97 1x03A1 THR 43 H -0.01 0.77 -0.11 -0.55 8.28 8.37 1x03A1 THR 43 HA -0.00 -0.07 0.34 -0.75 4.39 3.90 1x03A1 THR 43 HB -0.02 0.18 0.21 -0.04 4.32 4.65 1x03A1 THR 43 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 1x03A1 SER 44 H -0.00 0.69 -0.05 -0.55 8.46 8.56 1x03A1 SER 44 HA 0.04 -0.05 0.37 -0.75 4.49 4.09 1x03A1 SER 44 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.98 1x03A1 SER 44 HB3 0.01 0.09 0.22 -0.04 3.93 4.21 1x03A1 ARG 45 H 0.02 0.68 0.03 -0.55 8.46 8.64 1x03A1 ARG 45 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 1x03A1 ARG 45 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 1x03A1 ARG 45 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1x03A1 ARG 45 HG2 0.02 -0.04 0.05 -0.04 1.67 1.65 1x03A1 ARG 45 HG3 0.02 0.10 0.07 -0.04 1.67 1.81 1x03A1 ARG 45 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1x03A1 ARG 45 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.12 1x03A1 ALA 46 H 0.01 0.74 -0.16 -0.55 8.40 8.45 1x03A1 ALA 46 HA 0.01 -0.09 0.42 -0.75 4.34 3.92 1x03A1 ALA 46 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1x03A1 VAL 47 H 0.01 0.78 0.06 -0.55 8.24 8.54 1x03A1 VAL 47 HA -0.03 -0.11 0.21 -0.75 4.13 3.44 1x03A1 VAL 47 HB 0.04 0.18 0.14 -0.04 2.12 2.44 1x03A1 VAL 47 HG13 -0.05 -0.02 0.03 -0.04 0.97 0.89 1x03A1 VAL 47 HG23 -0.00 0.10 0.03 -0.04 0.95 1.04 1x03A1 GLU 49 HA -0.01 -0.13 0.38 -0.75 4.29 3.78 1x03A1 GLU 49 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 1x03A1 GLU 49 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1x03A1 GLU 49 HG2 0.01 -0.07 -0.09 -0.04 2.34 2.14 1x03A1 GLU 49 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1x03A1 ILE 50 H 0.00 0.75 -0.27 -0.55 8.25 8.18 1x03A1 ILE 50 HA 0.04 -0.11 0.22 -0.75 4.18 3.58 1x03A1 ILE 50 HB 0.01 0.23 0.04 -0.04 1.89 2.13 1x03A1 ILE 50 HG12 0.05 -0.12 0.00 -0.04 1.49 1.38 1x03A1 ILE 50 HG13 0.02 0.10 0.03 -0.04 1.21 1.33 1x03A1 ILE 50 HG23 0.17 -0.04 0.05 -0.04 0.93 1.08 1x03A1 ILE 50 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.77 1x03A1 THR 52 HA -0.01 -0.09 0.36 -0.75 4.39 3.89 1x03A1 THR 52 HB -0.00 0.11 0.17 -0.04 4.32 4.56 1x03A1 THR 52 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 1x03A1 LYS 53 H 0.02 0.88 -0.18 -0.55 8.42 8.58 1x03A1 LYS 53 HA 0.04 -0.07 0.33 -0.75 4.32 3.86 1x03A1 LYS 53 HB2 0.03 0.08 0.05 -0.04 1.87 1.99 1x03A1 LYS 53 HB3 0.03 -0.10 -0.02 -0.04 1.79 1.66 1x03A1 LYS 53 HG2 0.01 0.30 -0.04 -0.04 1.46 1.70 1x03A1 LYS 53 HG3 0.01 -0.08 -0.07 -0.04 1.46 1.28 1x03A1 LYS 53 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1x03A1 LYS 53 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1x03A1 LYS 53 HE2 0.01 0.07 -0.01 -0.04 2.99 3.01 1x03A1 LYS 53 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1x03A1 THR 54 H 0.08 0.94 0.18 -0.55 8.28 8.93 1x03A1 THR 54 HA 0.13 -0.03 0.40 -0.75 4.39 4.14 1x03A1 THR 54 HB 0.16 0.02 0.03 -0.04 4.32 4.49 1x03A1 THR 54 HG23 0.31 -0.03 -0.08 -0.04 1.22 1.38 1x03A1 ILE 55 H 0.07 0.31 -0.16 -0.55 8.25 7.91 1x03A1 ILE 55 HA 0.05 -0.02 0.42 -0.75 4.18 3.88 1x03A1 ILE 55 HB 0.01 0.20 0.17 -0.04 1.89 2.23 1x03A1 ILE 55 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 1x03A1 ILE 55 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 1x03A1 ILE 55 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.69 1x03A1 ILE 55 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1x03A1 GLU 56 H 0.04 0.64 -0.01 -0.55 8.60 8.72 1x03A1 GLU 56 HA -0.01 0.12 0.21 -0.75 4.29 3.86 1x03A1 GLU 56 HB2 0.04 0.05 -0.03 -0.04 2.09 2.12 1x03A1 GLU 56 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 1x03A1 GLU 56 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 1x03A1 GLU 56 HG3 0.02 0.29 -0.20 -0.04 2.34 2.41 1x03A1 TYR 57 H 0.16 0.33 -0.86 -0.55 8.29 7.37 1x03A1 TYR 57 HA -0.01 -0.03 0.48 -0.75 4.56 4.24 1x03A1 TYR 57 HB2 0.00 -0.09 0.05 -0.04 3.06 2.98 1x03A1 TYR 57 HB3 0.01 0.30 0.27 -0.04 2.98 3.52 1x03A1 TYR 57 HD2 -0.00 0.06 0.03 -0.04 7.15 7.20 1x03A1 TYR 57 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 1x03A1 LEU 58 H 0.02 0.50 0.12 -0.55 8.37 8.46 1x03A1 LEU 58 HA -0.50 -0.05 0.44 -0.75 4.35 3.49 1x03A1 LEU 58 HB2 -0.05 0.10 0.22 -0.04 1.64 1.86 1x03A1 LEU 58 HB3 -0.10 -0.10 0.03 -0.04 1.64 1.42 1x03A1 LEU 58 HG 0.12 0.11 0.06 -0.04 1.64 1.88 1x03A1 LEU 58 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.90 1x03A1 LEU 58 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 1x03A1 GLN 59 H -0.10 0.76 -0.29 -0.55 8.47 8.29 1x03A1 GLN 59 HA -0.15 0.07 0.77 -0.75 4.36 4.29 1x03A1 GLN 59 HB2 -0.16 0.02 -0.03 -0.04 2.15 1.94 1x03A1 GLN 59 HB3 -0.21 -0.10 -0.09 -0.04 2.02 1.57 1x03A1 GLN 59 HG2 -0.21 -0.02 -0.45 -0.04 2.40 1.68 1x03A1 GLN 59 HG3 -0.52 -0.00 -0.20 -0.04 2.39 1.64 1x03A1 GLN 59 HE21 0.00 -0.12 0.01 -0.04 6.97 6.83 1x03A1 GLN 59 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.46 1x03A1 PRO 60 HA -0.02 0.29 0.46 -0.51 4.44 4.65 1x03A1 PRO 60 HB2 -0.03 -0.14 0.09 -0.04 2.28 2.15 1x03A1 PRO 60 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1x03A1 PRO 60 HG2 -0.05 -0.08 0.08 -0.04 2.03 1.94 1x03A1 PRO 60 HG3 -0.05 0.22 0.10 -0.04 2.03 2.25 1x03A1 PRO 60 HD2 -0.08 -0.11 0.12 -0.04 3.68 3.57 1x03A1 PRO 60 HD3 -0.13 0.34 -0.22 -0.04 3.65 3.60 1x03A1 ASN 61 H -0.05 0.06 -0.10 -0.55 8.53 7.89 1x03A1 ASN 61 HA -0.03 0.10 0.42 -0.75 4.76 4.50 1x03A1 ASN 61 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1x03A1 ASN 61 HB3 -0.06 -0.03 0.11 -0.04 2.79 2.77 1x03A1 ASN 61 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1x03A1 ASN 61 HD22 -0.01 0.05 0.04 -0.04 7.74 7.77 1x03A1 PRO 62 HA -0.04 0.15 0.40 -0.51 4.44 4.45 1x03A1 PRO 62 HB2 -0.02 -0.00 0.07 -0.04 2.28 2.29 1x03A1 PRO 62 HB3 -0.02 0.08 0.16 -0.04 2.02 2.20 1x03A1 PRO 62 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 1x03A1 PRO 62 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1x03A1 PRO 62 HD2 -0.02 -0.01 0.23 -0.04 3.68 3.84 1x03A1 PRO 62 HD3 -0.02 0.30 0.29 -0.04 3.65 4.19 1x03A1 ALA 63 H -0.04 0.05 -0.50 -0.55 8.40 7.36 1x03A1 ALA 63 HA -0.02 0.19 0.72 -0.75 4.34 4.47 1x03A1 ALA 63 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1x03A1 SER 64 H -0.09 0.34 -0.05 -0.55 8.46 8.11 1x03A1 SER 64 HA -0.10 0.18 0.67 -0.75 4.49 4.48 1x03A1 SER 64 HB2 -0.13 -0.05 0.05 -0.04 3.95 3.77 1x03A1 SER 64 HB3 -0.30 0.10 0.00 -0.04 3.93 3.69 1x03A1 ARG 65 H -0.11 0.23 -0.28 -0.55 8.46 7.75 1x03A1 ARG 65 HA -0.16 0.09 0.42 -0.75 4.34 3.94 1x03A1 ARG 65 HB2 -0.05 0.02 -0.06 -0.04 1.90 1.76 1x03A1 ARG 65 HB3 -0.06 0.01 -0.06 -0.04 1.80 1.65 1x03A1 ARG 65 HG2 -0.09 0.15 -0.06 -0.04 1.67 1.62 1x03A1 ARG 65 HG3 -0.08 -0.03 -0.04 -0.04 1.67 1.48 1x03A1 ARG 65 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.03 1x03A1 ARG 65 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.97 1x03A1 ALA 66 H -0.05 0.20 -0.28 -0.55 8.40 7.72 1x03A1 ALA 66 HA -0.01 0.07 0.27 -0.75 4.34 3.91 1x03A1 ALA 66 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1x03A1 LYS 67 H -0.02 0.18 -0.90 -0.55 8.42 7.13 1x03A1 LYS 67 HA 0.08 0.11 0.48 -0.75 4.32 4.24 1x03A1 LYS 67 HB2 0.28 0.17 0.07 -0.04 1.87 2.34 1x03A1 LYS 67 HB3 0.34 -0.16 -0.02 -0.04 1.79 1.91 1x03A1 LYS 67 HG2 0.09 -0.03 -0.09 -0.04 1.46 1.39 1x03A1 LYS 67 HG3 0.36 -0.04 -0.16 -0.04 1.46 1.57 1x03A1 LYS 67 HD2 0.09 0.10 -0.10 -0.04 1.69 1.75 1x03A1 LYS 67 HD3 0.11 -0.11 -0.09 -0.04 1.68 1.55 1x03A1 LYS 67 HE2 0.06 0.10 -0.16 -0.04 2.99 2.95 1x03A1 LYS 67 HE3 0.04 -0.04 -0.22 -0.04 2.99 2.73 1x03A1 LEU 68 H -0.02 0.22 0.06 -0.55 8.37 8.08 1x03A1 LEU 68 HA 0.09 0.02 0.52 -0.75 4.35 4.23 1x03A1 LEU 68 HB2 -0.04 0.06 0.14 -0.04 1.64 1.75 1x03A1 LEU 68 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 1x03A1 LEU 68 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1x03A1 LEU 68 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.83 1x03A1 LEU 68 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 1x03A1 SER 69 H 0.01 0.22 -0.76 -0.55 8.46 7.38 1x03A1 SER 69 HA -0.01 0.13 0.58 -0.75 4.49 4.44 1x03A1 SER 69 HB2 -0.01 0.05 0.01 -0.04 3.95 3.97 1x03A1 SER 69 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.85 1x03A1 ILE 71 HA 0.01 -0.06 0.09 -0.75 4.18 3.47 1x03A1 ILE 71 HB 0.04 0.02 0.16 -0.04 1.89 2.08 1x03A1 ILE 71 HG12 0.02 -0.09 -0.41 -0.04 1.49 0.98 1x03A1 ILE 71 HG13 0.07 0.53 0.10 -0.04 1.21 1.86 1x03A1 ILE 71 HG23 0.01 -0.02 0.42 -0.04 0.93 1.30 1x03A1 ILE 71 HD13 0.08 -0.07 0.16 -0.04 0.88 1.01 1x03A1 PRO 84 HA -0.24 -0.06 0.29 -0.51 4.44 3.92 1x03A1 PRO 84 HB2 -1.42 -0.01 0.02 -0.04 2.28 0.83 1x03A1 PRO 84 HB3 -0.54 0.02 0.08 -0.04 2.02 1.54 1x03A1 PRO 84 HG2 -0.29 -0.01 0.11 -0.04 2.03 1.79 1x03A1 PRO 84 HG3 -0.20 -0.02 0.11 -0.04 2.03 1.87 1x03A1 PRO 84 HD2 -0.13 -0.03 0.10 -0.04 3.68 3.59 1x03A1 PRO 84 HD3 -0.10 0.01 0.08 -0.04 3.65 3.60 1x03A1 GLY 85 H -0.11 0.18 0.03 -0.55 8.43 7.98 1x03A1 GLY 85 HA2 -0.09 0.18 0.76 -0.51 4.01 4.36 1x03A1 GLY 85 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1x03A1 TYR 86 H -0.56 0.18 -0.41 -0.55 8.29 6.95 1x03A1 TYR 86 HA -0.01 0.18 0.78 -0.75 4.56 4.76 1x03A1 TYR 86 HB2 -0.01 0.06 0.06 -0.04 3.06 3.13 1x03A1 TYR 86 HB3 -0.01 0.01 -0.07 -0.04 2.98 2.87 1x03A1 TYR 86 HD2 -0.01 0.06 -0.30 -0.04 7.15 6.86 1x03A1 TYR 86 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1x03A1 PRO 87 HA 0.04 0.10 0.61 -0.51 4.44 4.68 1x03A1 PRO 87 HB2 0.06 0.01 -0.06 -0.04 2.28 2.25 1x03A1 PRO 87 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1x03A1 PRO 87 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1x03A1 PRO 87 HG3 0.03 0.07 -0.02 -0.04 2.03 2.08 1x03A1 PRO 87 HD2 0.11 0.07 0.17 -0.04 3.68 3.99 1x03A1 PRO 87 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 1x03A1 GLN 88 H 0.05 0.10 0.21 -0.55 8.47 8.29 1x03A1 GLN 88 HA 0.11 0.26 0.80 -0.75 4.36 4.78 1x03A1 GLN 88 HB2 0.04 -0.14 0.18 -0.04 2.15 2.19 1x03A1 GLN 88 HB3 0.05 -0.07 0.15 -0.04 2.02 2.12 1x03A1 GLN 88 HG2 0.06 0.06 -0.00 -0.04 2.40 2.47 1x03A1 GLN 88 HG3 0.05 0.15 0.12 -0.04 2.39 2.66 1x03A1 GLN 88 HE21 0.38 0.06 -0.05 -0.04 6.97 7.31 1x03A1 GLN 88 HE22 0.13 0.02 -0.04 -0.04 7.69 7.76 1x03A1 ALA 89 H 0.03 0.25 0.18 -0.55 8.40 8.31 1x03A1 ALA 89 HA 0.02 0.10 0.39 -0.75 4.34 4.10 1x03A1 ALA 89 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1x03A1 GLU 90 H 0.03 0.11 -0.07 -0.55 8.60 8.13 1x03A1 GLU 90 HA 0.03 0.10 0.31 -0.75 4.29 3.97 1x03A1 GLU 90 HB2 0.04 -0.08 0.04 -0.04 2.09 2.05 1x03A1 GLU 90 HB3 0.03 0.08 -0.07 -0.04 1.99 1.99 1x03A1 GLU 90 HG2 0.05 0.05 -0.13 -0.04 2.34 2.28 1x03A1 GLU 90 HG3 0.04 0.04 -0.00 -0.04 2.34 2.37 1x03A1 ALA 91 H 0.03 -0.04 -0.35 -0.55 8.40 7.50 1x03A1 ALA 91 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1x03A1 ALA 91 HB3 0.02 0.05 0.18 -0.04 1.41 1.62 1x03A1 LEU 92 H 0.03 0.49 0.00 -0.55 8.37 8.35 1x03A1 LEU 92 HA 0.02 -0.02 0.35 -0.75 4.35 3.94 1x03A1 LEU 92 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 1x03A1 LEU 92 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1x03A1 LEU 92 HG 0.03 0.09 0.01 -0.04 1.64 1.74 1x03A1 LEU 92 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1x03A1 LEU 92 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1x03A1 LEU 93 H 0.03 0.56 -0.25 -0.55 8.37 8.16 1x03A1 LEU 93 HA 0.03 -0.04 0.47 -0.75 4.35 4.06 1x03A1 LEU 93 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 1x03A1 LEU 93 HB3 0.02 0.13 0.18 -0.04 1.64 1.93 1x03A1 LEU 93 HG 0.02 0.08 -0.19 -0.04 1.64 1.52 1x03A1 LEU 93 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1x03A1 LEU 93 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.81 1x03A1 ALA 94 H 0.02 0.69 0.11 -0.55 8.40 8.68 1x03A1 ALA 94 HA 0.02 0.01 0.47 -0.75 4.34 4.08 1x03A1 ALA 94 HB3 0.01 0.02 0.25 -0.04 1.41 1.65 1x03A1 GLU 95 H 0.02 0.69 -0.02 -0.55 8.60 8.75 1x03A1 GLU 95 HA 0.00 -0.06 0.33 -0.75 4.29 3.81 1x03A1 GLU 95 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1x03A1 GLU 95 HB3 0.02 0.14 0.11 -0.04 1.99 2.22 1x03A1 GLU 95 HG2 -0.00 -0.03 -0.08 -0.04 2.34 2.19 1x03A1 GLU 95 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 1x03A1 ALA 96 H 0.05 0.46 -0.37 -0.55 8.40 7.99 1x03A1 ALA 96 HA 0.10 -0.07 0.35 -0.75 4.34 3.96 1x03A1 ALA 96 HB3 0.14 0.02 0.17 -0.04 1.41 1.70 1x03A1 LEU 98 HA -0.02 -0.13 0.29 -0.75 4.35 3.73 1x03A1 LEU 98 HB2 -0.01 0.10 0.04 -0.04 1.64 1.73 1x03A1 LEU 98 HB3 -0.02 -0.11 -0.03 -0.04 1.64 1.43 1x03A1 LEU 98 HG 0.00 0.33 0.05 -0.04 1.64 1.98 1x03A1 LEU 98 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1x03A1 LEU 98 HD23 -0.01 -0.04 0.03 -0.04 0.89 0.83 1x03A1 LYS 99 H -0.02 0.68 -0.52 -0.55 8.42 8.01 1x03A1 LYS 99 HA -0.12 -0.08 0.37 -0.75 4.32 3.74 1x03A1 LYS 99 HB2 -0.11 0.07 0.15 -0.04 1.87 1.94 1x03A1 LYS 99 HB3 -0.12 0.19 0.26 -0.04 1.79 2.08 1x03A1 LYS 99 HG2 -0.75 -0.05 -0.26 -0.04 1.46 0.37 1x03A1 LYS 99 HG3 -0.29 -0.06 0.03 -0.04 1.46 1.09 1x03A1 LYS 99 HD2 -0.18 0.00 -0.00 -0.04 1.69 1.47 1x03A1 LYS 99 HD3 -0.47 0.02 0.03 -0.04 1.68 1.22 1x03A1 LYS 99 HE2 -0.80 -0.03 -0.03 -0.04 2.99 2.09 1x03A1 LYS 99 HE3 -0.27 -0.02 -0.01 -0.04 2.99 2.64 1x03A1 PHE 100 H 0.14 0.63 0.14 -0.55 8.34 8.70 1x03A1 PHE 100 HA -0.04 0.01 0.56 -0.75 4.62 4.40 1x03A1 PHE 100 HB2 -0.08 0.08 0.07 -0.04 3.15 3.18 1x03A1 PHE 100 HB3 -0.06 -0.07 -0.02 -0.04 3.06 2.87 1x03A1 PHE 100 HD2 -0.01 0.16 0.08 -0.04 7.28 7.47 1x03A1 PHE 100 HE2 0.00 -0.01 0.02 -0.04 7.38 7.35 1x03A1 PHE 100 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27 1x03A1 GLY 101 H 0.03 0.24 -0.15 -0.55 8.43 8.01 1x03A1 GLY 101 HA2 -0.12 -0.07 0.45 -0.51 4.01 3.76 1x03A1 GLY 101 HA3 -0.07 0.05 0.32 -0.51 4.01 3.80 1x03A1 ARG 102 H -0.04 0.62 -0.45 -0.55 8.46 8.05 1x03A1 ARG 102 HA -0.03 -0.03 0.38 -0.75 4.34 3.91 1x03A1 ARG 102 HB2 -0.04 0.01 0.04 -0.04 1.90 1.88 1x03A1 ARG 102 HB3 -0.06 0.20 0.22 -0.04 1.80 2.11 1x03A1 ARG 102 HG2 -0.04 -0.01 -0.24 -0.04 1.67 1.34 1x03A1 ARG 102 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.51 1x03A1 ARG 102 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1x03A1 ARG 102 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 1x03A1 GLU 103 H -0.07 0.46 0.15 -0.55 8.60 8.59 1x03A1 GLU 103 HA -0.03 -0.05 0.29 -0.75 4.29 3.74 1x03A1 GLU 103 HB2 -0.11 0.04 0.17 -0.04 2.09 2.14 1x03A1 GLU 103 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1x03A1 GLU 103 HG2 0.02 0.00 -0.13 -0.04 2.34 2.20 1x03A1 GLU 103 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 1x03A1 LEU 104 H 0.02 0.73 -0.39 -0.55 8.37 8.19 1x03A1 LEU 104 HA 0.05 -0.06 0.45 -0.75 4.35 4.03 1x03A1 LEU 104 HB2 -0.01 0.21 0.13 -0.04 1.64 1.93 1x03A1 LEU 104 HB3 0.03 -0.13 0.02 -0.04 1.64 1.51 1x03A1 LEU 104 HG 0.08 0.04 -0.04 -0.04 1.64 1.68 1x03A1 LEU 104 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 1x03A1 LEU 104 HD23 0.10 -0.02 0.03 -0.04 0.89 0.96 1x03A1 GLY 105 H -0.00 0.49 0.06 -0.55 8.43 8.44 1x03A1 GLY 105 HA2 -0.00 0.09 0.34 -0.51 4.01 3.93 1x03A1 GLY 105 HA3 0.01 0.08 0.95 -0.51 4.01 4.53 1x03A1 ASP 106 H 0.00 0.11 0.20 -0.55 8.40 8.17 1x03A1 ASP 106 HA 0.00 0.18 0.72 -0.75 4.63 4.79 1x03A1 ASP 106 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1x03A1 ASP 106 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 1x03A1 ASP 107 H 0.01 -0.01 0.07 -0.55 8.40 7.93 1x03A1 ASP 107 HA 0.01 0.06 0.40 -0.75 4.63 4.36 1x03A1 ASP 107 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 1x03A1 ASP 107 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 1x03A1 CYS 108 H 0.03 0.01 -0.52 -0.55 8.50 7.47 1x03A1 CYS 108 HA 0.04 0.13 0.44 -0.75 4.58 4.43 1x03A1 CYS 108 HB2 0.09 -0.36 0.22 -0.04 2.97 2.89 1x03A1 CYS 108 HB3 0.06 0.10 0.03 -0.04 2.97 3.12 1x03A1 ASN 109 H 0.09 -0.18 0.22 -0.55 8.53 8.12 1x03A1 ASN 109 HA 0.05 0.30 0.85 -0.75 4.76 5.20 1x03A1 ASN 109 HB2 0.04 0.10 -0.08 -0.04 2.88 2.90 1x03A1 ASN 109 HB3 0.07 -0.07 0.07 -0.04 2.79 2.82 1x03A1 ASN 109 HD21 0.03 0.03 -0.05 -0.04 7.03 7.00 1x03A1 ASN 109 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.68 1x03A1 PHE 110 H 0.21 -0.10 0.21 -0.55 8.34 8.11 1x03A1 PHE 110 HA 0.01 0.14 0.55 -0.75 4.62 4.56 1x03A1 PHE 110 HB2 0.00 0.03 0.09 -0.04 3.15 3.23 1x03A1 PHE 110 HB3 0.01 -0.02 0.11 -0.04 3.06 3.12 1x03A1 PHE 110 HD2 0.00 -0.00 0.00 -0.04 7.28 7.24 1x03A1 PHE 110 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1x03A1 PHE 110 HZ -0.03 0.02 -0.03 -0.04 7.32 7.23 1x03A1 GLY 111 H 0.06 -0.05 -0.10 -0.55 8.43 7.79 1x03A1 GLY 111 HA2 -0.16 0.02 0.45 -0.51 4.01 3.81 1x03A1 GLY 111 HA3 -0.03 0.32 0.36 -0.51 4.01 4.15 1x03A1 PRO 112 HA -0.02 0.06 0.44 -0.51 4.44 4.41 1x03A1 PRO 112 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 1x03A1 PRO 112 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1x03A1 PRO 112 HG2 0.03 0.19 -0.01 -0.04 2.03 2.19 1x03A1 PRO 112 HG3 0.02 0.21 0.01 -0.04 2.03 2.23 1x03A1 PRO 112 HD2 0.03 -0.32 -0.41 -0.04 3.68 2.93 1x03A1 PRO 112 HD3 0.01 0.29 0.03 -0.04 3.65 3.94 1x03A1 ALA 113 H 0.01 0.35 -0.27 -0.55 8.40 7.95 1x03A1 ALA 113 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1x03A1 ALA 113 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 1x03A1 LEU 114 H -0.16 0.45 -0.46 -0.55 8.37 7.65 1x03A1 LEU 114 HA -0.11 -0.00 0.45 -0.75 4.35 3.93 1x03A1 LEU 114 HB2 -0.23 0.25 0.26 -0.04 1.64 1.89 1x03A1 LEU 114 HB3 -0.15 -0.04 -0.02 -0.04 1.64 1.39 1x03A1 LEU 114 HG -1.16 0.25 0.05 -0.04 1.64 0.74 1x03A1 LEU 114 HD13 -0.46 -0.03 -0.14 -0.04 0.93 0.27 1x03A1 LEU 114 HD23 -0.29 -0.02 -0.04 -0.04 0.89 0.51 1x03A1 GLY 115 H -0.06 0.38 -0.04 -0.55 8.43 8.16 1x03A1 GLY 115 HA2 -0.03 0.08 0.48 -0.51 4.01 4.03 1x03A1 GLY 115 HA3 -0.03 0.03 0.33 -0.51 4.01 3.83 1x03A1 GLU 116 H -0.02 0.51 -0.20 -0.55 8.60 8.35 1x03A1 GLU 116 HA -0.00 0.01 0.40 -0.75 4.29 3.94 1x03A1 GLU 116 HB2 0.00 0.07 0.19 -0.04 2.09 2.32 1x03A1 GLU 116 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1x03A1 GLU 116 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 1x03A1 GLU 116 HG3 -0.00 0.39 -0.08 -0.04 2.34 2.60 1x03A1 VAL 117 H -0.00 0.60 0.06 -0.55 8.24 8.35 1x03A1 VAL 117 HA 0.01 -0.06 0.40 -0.75 4.13 3.73 1x03A1 VAL 117 HB 0.01 0.10 0.09 -0.04 2.12 2.28 1x03A1 VAL 117 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1x03A1 VAL 117 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 1x03A1 GLY 118 H -0.01 0.51 -0.43 -0.55 8.43 7.96 1x03A1 GLY 118 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 1x03A1 GLY 118 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 1x03A1 GLU 119 H -0.00 0.55 -0.10 -0.55 8.60 8.50 1x03A1 GLU 119 HA -0.00 -0.03 0.43 -0.75 4.29 3.93 1x03A1 GLU 119 HB2 -0.00 0.09 0.20 -0.04 2.09 2.33 1x03A1 GLU 119 HB3 -0.00 -0.13 0.03 -0.04 1.99 1.85 1x03A1 GLU 119 HG2 -0.01 0.45 0.20 -0.04 2.34 2.94 1x03A1 GLU 119 HG3 -0.01 -0.11 0.05 -0.04 2.34 2.24 1x03A1 ALA 120 H -0.00 0.42 -0.10 -0.55 8.40 8.17 1x03A1 ALA 120 HA -0.00 -0.07 0.23 -0.75 4.34 3.74 1x03A1 ALA 120 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1x03A1 ARG 122 HA 0.01 -0.18 0.35 -0.75 4.34 3.77 1x03A1 ARG 122 HB2 0.00 0.09 0.16 -0.04 1.90 2.12 1x03A1 ARG 122 HB3 0.00 0.09 0.17 -0.04 1.80 2.02 1x03A1 ARG 122 HG2 -0.00 -0.06 -0.12 -0.04 1.67 1.44 1x03A1 ARG 122 HG3 0.00 -0.08 0.06 -0.04 1.67 1.62 1x03A1 ARG 122 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1x03A1 ARG 122 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.20 1x03A1 GLU 123 H 0.00 0.93 -0.56 -0.55 8.60 8.43 1x03A1 GLU 123 HA 0.00 -0.04 0.44 -0.75 4.29 3.93 1x03A1 GLU 123 HB2 -0.00 0.20 0.19 -0.04 2.09 2.43 1x03A1 GLU 123 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.89 1x03A1 GLU 123 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 1x03A1 GLU 123 HG3 -0.00 0.15 -0.08 -0.04 2.34 2.37 1x03A1 LEU 124 H 0.00 0.75 0.34 -0.55 8.37 8.91 1x03A1 LEU 124 HA -0.01 0.01 0.43 -0.75 4.35 4.03 1x03A1 LEU 124 HB2 0.01 0.05 0.01 -0.04 1.64 1.68 1x03A1 LEU 124 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.52 1x03A1 LEU 124 HG -0.01 0.23 0.13 -0.04 1.64 1.95 1x03A1 LEU 124 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1x03A1 LEU 124 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.84 1x03A1 SER 125 H 0.02 0.26 -0.35 -0.55 8.46 7.85 1x03A1 SER 125 HA 0.04 -0.12 0.38 -0.75 4.49 4.04 1x03A1 SER 125 HB2 0.02 -0.12 0.00 -0.04 3.95 3.82 1x03A1 SER 125 HB3 0.01 0.50 0.21 -0.04 3.93 4.62 1x03A1 GLU 126 H 0.02 0.53 -0.13 -0.55 8.60 8.47 1x03A1 GLU 126 HA 0.01 -0.02 0.49 -0.75 4.29 4.02 1x03A1 GLU 126 HB2 0.01 0.16 0.23 -0.04 2.09 2.44 1x03A1 GLU 126 HB3 0.01 -0.06 0.07 -0.04 1.99 1.96 1x03A1 GLU 126 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.30 1x03A1 GLU 126 HG3 0.00 0.26 0.16 -0.04 2.34 2.72 1x03A1 VAL 127 H 0.03 0.56 0.08 -0.55 8.24 8.36 1x03A1 VAL 127 HA 0.06 -0.02 0.41 -0.75 4.13 3.83 1x03A1 VAL 127 HB 0.02 0.10 0.13 -0.04 2.12 2.34 1x03A1 VAL 127 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 1x03A1 VAL 127 HG23 -0.02 0.07 0.03 -0.04 0.95 0.99 1x03A1 LYS 128 H 0.12 0.45 -0.61 -0.55 8.42 7.82 1x03A1 LYS 128 HA 0.05 0.01 0.55 -0.75 4.32 4.18 1x03A1 LYS 128 HB2 0.16 -0.02 0.12 -0.04 1.87 2.09 1x03A1 LYS 128 HB3 0.07 0.34 0.31 -0.04 1.79 2.46 1x03A1 LYS 128 HG2 0.02 -0.13 0.06 -0.04 1.46 1.38 1x03A1 LYS 128 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.22 1x03A1 LYS 128 HD2 -0.29 -0.02 0.09 -0.04 1.69 1.44 1x03A1 LYS 128 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1x03A1 LYS 128 HE2 -0.25 -0.07 0.06 -0.04 2.99 2.69 1x03A1 LYS 128 HE3 -0.27 0.04 0.08 -0.04 2.99 2.81 1x03A1 ASP 129 H 0.03 0.48 0.23 -0.55 8.40 8.59 1x03A1 ASP 129 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 1x03A1 ASP 129 HB2 -0.01 0.09 0.20 -0.04 2.71 2.94 1x03A1 ASP 129 HB3 -0.05 -0.01 0.09 -0.04 2.70 2.70 1x03A1 SER 130 H 0.03 0.51 -0.37 -0.55 8.46 8.08 1x03A1 SER 130 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 1x03A1 SER 130 HB2 0.06 0.25 0.19 -0.04 3.95 4.41 1x03A1 SER 130 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 1x03A1 LEU 131 H 0.01 0.46 0.04 -0.55 8.37 8.34 1x03A1 LEU 131 HA -0.04 -0.04 0.39 -0.75 4.35 3.90 1x03A1 LEU 131 HB2 -0.32 0.01 0.23 -0.04 1.64 1.52 1x03A1 LEU 131 HB3 -0.31 0.18 0.32 -0.04 1.64 1.79 1x03A1 LEU 131 HG -0.28 0.02 -0.21 -0.04 1.64 1.13 1x03A1 LEU 131 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1x03A1 LEU 131 HD23 -1.16 -0.01 0.04 -0.04 0.89 -0.28 1x03A1 ASP 132 H -0.05 0.66 -0.08 -0.55 8.40 8.37 1x03A1 ASP 132 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 1x03A1 ASP 132 HB2 0.06 0.09 0.18 -0.04 2.71 2.99 1x03A1 ASP 132 HB3 0.12 -0.03 0.02 -0.04 2.70 2.77 1x03A1 ILE 133 H 0.01 0.67 -0.01 -0.55 8.25 8.37 1x03A1 ILE 133 HA 0.03 -0.02 0.44 -0.75 4.18 3.87 1x03A1 ILE 133 HB 0.01 0.10 0.25 -0.04 1.89 2.21 1x03A1 ILE 133 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 1x03A1 ILE 133 HG13 -0.01 0.16 0.18 -0.04 1.21 1.50 1x03A1 ILE 133 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 1x03A1 ILE 133 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1x03A1 GLU 134 H 0.01 0.90 0.07 -0.55 8.60 9.03 1x03A1 GLU 134 HA 0.03 -0.03 0.46 -0.75 4.29 4.00 1x03A1 GLU 134 HB2 0.01 0.11 0.12 -0.04 2.09 2.30 1x03A1 GLU 134 HB3 0.02 -0.04 0.00 -0.04 1.99 1.94 1x03A1 GLU 134 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1x03A1 GLU 134 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 1x03A1 VAL 135 H 0.03 0.74 -0.03 -0.55 8.24 8.44 1x03A1 VAL 135 HA 0.10 -0.01 0.37 -0.75 4.13 3.84 1x03A1 VAL 135 HB 0.06 0.13 0.14 -0.04 2.12 2.42 1x03A1 VAL 135 HG13 0.19 -0.03 -0.07 -0.04 0.97 1.02 1x03A1 VAL 135 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 1x03A1 LYS 136 H 0.05 0.64 -0.10 -0.55 8.42 8.46 1x03A1 LYS 136 HA 0.05 -0.04 0.49 -0.75 4.32 4.07 1x03A1 LYS 136 HB2 0.04 0.04 0.18 -0.04 1.87 2.10 1x03A1 LYS 136 HB3 0.04 0.10 0.29 -0.04 1.79 2.17 1x03A1 LYS 136 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1x03A1 LYS 136 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.19 1x03A1 LYS 136 HD2 0.01 -0.16 0.08 -0.04 1.69 1.58 1x03A1 LYS 136 HD3 0.03 0.07 0.11 -0.04 1.68 1.84 1x03A1 LYS 136 HE2 0.00 0.07 0.02 -0.04 2.99 3.04 1x03A1 LYS 136 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1x03A1 GLN 137 H 0.04 0.69 0.07 -0.55 8.47 8.72 1x03A1 GLN 137 HA 0.02 -0.01 0.46 -0.75 4.36 4.08 1x03A1 GLN 137 HB2 0.03 0.09 0.20 -0.04 2.15 2.43 1x03A1 GLN 137 HB3 0.02 -0.07 0.02 -0.04 2.02 1.96 1x03A1 GLN 137 HG2 0.02 -0.04 0.06 -0.04 2.40 2.39 1x03A1 GLN 137 HG3 0.02 0.13 0.12 -0.04 2.39 2.62 1x03A1 GLN 137 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1x03A1 GLN 137 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1x03A1 ASN 138 H 0.06 0.82 0.03 -0.55 8.53 8.89 1x03A1 ASN 138 HA 0.05 0.15 0.84 -0.75 4.76 5.05 1x03A1 ASN 138 HB2 0.07 0.10 0.04 -0.04 2.88 3.05 1x03A1 ASN 138 HB3 0.06 -0.08 0.15 -0.04 2.79 2.88 1x03A1 ASN 138 HD21 0.03 -0.05 0.02 -0.04 7.03 6.98 1x03A1 ASN 138 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1x03A1 PHE 139 H 0.15 0.36 -0.16 -0.55 8.34 8.14 1x03A1 PHE 139 HA 0.00 0.16 1.04 -0.75 4.62 5.08 1x03A1 PHE 139 HB2 0.01 -0.05 -0.09 -0.04 3.15 2.98 1x03A1 PHE 139 HB3 0.01 0.13 0.18 -0.04 3.06 3.34 1x03A1 PHE 139 HD2 0.01 0.06 0.01 -0.04 7.28 7.31 1x03A1 PHE 139 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1x03A1 PHE 139 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1x03A1 ILE 140 H 0.07 0.53 0.31 -0.55 8.25 8.62 1x03A1 ILE 140 HA -0.28 0.06 0.52 -0.75 4.18 3.72 1x03A1 ILE 140 HB 0.01 0.11 0.36 -0.04 1.89 2.32 1x03A1 ILE 140 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.40 1x03A1 ILE 140 HG13 0.11 -0.01 -0.03 -0.04 1.21 1.24 1x03A1 ILE 140 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 1x03A1 ILE 140 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1x03A1 ASP 141 H -0.02 0.75 0.19 -0.55 8.40 8.77 1x03A1 ASP 141 HA -0.03 -0.02 0.38 -0.75 4.63 4.21 1x03A1 ASP 141 HB2 0.00 0.28 0.20 -0.04 2.71 3.15 1x03A1 ASP 141 HB3 -0.01 -0.10 0.03 -0.04 2.70 2.58 1x03A1 PRO 142 HA -0.02 -0.01 0.38 -0.51 4.44 4.28 1x03A1 PRO 142 HB2 -0.04 0.08 0.02 -0.04 2.28 2.30 1x03A1 PRO 142 HB3 0.00 -0.04 0.03 -0.04 2.02 1.98 1x03A1 PRO 142 HG2 0.05 0.28 -0.39 -0.04 2.03 1.93 1x03A1 PRO 142 HG3 0.02 0.01 0.00 -0.04 2.03 2.01 1x03A1 PRO 142 HD2 -0.03 -0.06 -0.97 -0.04 3.68 2.57 1x03A1 PRO 142 HD3 0.01 0.38 -0.10 -0.04 3.65 3.89 1x03A1 LEU 143 H -0.18 0.53 -0.17 -0.55 8.37 8.00 1x03A1 LEU 143 HA -0.09 -0.06 0.41 -0.75 4.35 3.85 1x03A1 LEU 143 HB2 -0.30 0.20 0.26 -0.04 1.64 1.76 1x03A1 LEU 143 HB3 -0.18 -0.00 0.04 -0.04 1.64 1.46 1x03A1 LEU 143 HG -0.45 0.10 0.15 -0.04 1.64 1.40 1x03A1 LEU 143 HD13 -0.69 0.00 0.03 -0.04 0.93 0.23 1x03A1 LEU 143 HD23 -0.10 -0.04 0.05 -0.04 0.89 0.76 1x03A1 GLN 144 H -0.10 0.82 -0.02 -0.55 8.47 8.63 1x03A1 GLN 144 HA -0.05 0.01 0.39 -0.75 4.36 3.95 1x03A1 GLN 144 HB2 -0.07 0.06 0.07 -0.04 2.15 2.17 1x03A1 GLN 144 HB3 -0.04 0.08 0.17 -0.04 2.02 2.20 1x03A1 GLN 144 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.31 1x03A1 GLN 144 HG3 -0.01 -0.07 -0.20 -0.04 2.39 2.08 1x03A1 GLN 144 HE21 -0.13 -0.01 -0.00 -0.04 6.97 6.79 1x03A1 GLN 144 HE22 -0.08 0.04 -0.00 -0.04 7.69 7.61 1x03A1 ASN 145 H -0.02 0.83 -0.09 -0.55 8.53 8.71 1x03A1 ASN 145 HA 0.01 -0.04 0.45 -0.75 4.76 4.43 1x03A1 ASN 145 HB2 -0.00 0.01 0.12 -0.04 2.88 2.97 1x03A1 ASN 145 HB3 -0.01 0.22 0.21 -0.04 2.79 3.17 1x03A1 ASN 145 HD21 -0.00 -0.08 -0.05 -0.04 7.03 6.85 1x03A1 ASN 145 HD22 -0.00 0.10 -0.10 -0.04 7.74 7.69 1x03A1 LEU 146 H -0.01 0.70 -0.05 -0.55 8.37 8.47 1x03A1 LEU 146 HA -0.01 -0.14 0.45 -0.75 4.35 3.89 1x03A1 LEU 146 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.67 1x03A1 LEU 146 HB3 -0.01 0.27 0.22 -0.04 1.64 2.08 1x03A1 LEU 146 HG -0.01 -0.02 -0.16 -0.04 1.64 1.40 1x03A1 LEU 146 HD13 -0.02 -0.04 0.07 -0.04 0.93 0.89 1x03A1 LEU 146 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1x03A1 HIS 147 H 0.09 0.53 -0.33 -0.55 8.41 8.16 1x03A1 HIS 147 HA -0.02 -0.01 0.58 -0.75 4.63 4.43 1x03A1 HIS 147 HB2 -0.04 0.03 0.08 -0.04 3.26 3.30 1x03A1 HIS 147 HB3 -0.03 0.18 0.21 -0.04 3.20 3.51 1x03A1 HIS 147 HD2 -0.02 0.07 -0.01 -0.04 6.97 6.97 1x03A1 HIS 147 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 1x03A1 ASP 148 H 0.11 0.58 0.10 -0.55 8.40 8.64 1x03A1 ASP 148 HA 0.04 0.05 0.58 -0.75 4.63 4.55 1x03A1 ASP 148 HB2 0.04 0.01 0.09 -0.04 2.71 2.82 1x03A1 ASP 148 HB3 0.04 -0.07 0.10 -0.04 2.70 2.73 1x03A1 LYS 149 H 0.01 0.70 -0.11 -0.55 8.42 8.47 1x03A1 LYS 149 HA -0.00 0.11 0.72 -0.75 4.32 4.40 1x03A1 LYS 149 HB2 0.00 0.09 0.14 -0.04 1.87 2.07 1x03A1 LYS 149 HB3 -0.01 -0.32 0.25 -0.04 1.79 1.68 1x03A1 LYS 149 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1x03A1 LYS 149 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.39 1x03A1 LYS 149 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1x03A1 LYS 149 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 1x03A1 LYS 149 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1x03A1 LYS 149 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1x03A1 ASP 150 H -0.02 0.15 0.14 -0.55 8.40 8.13 1x03A1 ASP 150 HA -0.03 -0.02 0.38 -0.75 4.63 4.21 1x03A1 ASP 150 HB2 -0.03 0.15 0.25 -0.04 2.71 3.04 1x03A1 ASP 150 HB3 -0.04 0.02 0.07 -0.04 2.70 2.70 1x03A1 LEU 151 H -0.06 0.69 0.02 -0.55 8.37 8.47 1x03A1 LEU 151 HA -0.07 -0.00 0.52 -0.75 4.35 4.05 1x03A1 LEU 151 HB2 -0.16 0.17 0.28 -0.04 1.64 1.89 1x03A1 LEU 151 HB3 -0.14 -0.05 0.03 -0.04 1.64 1.43 1x03A1 LEU 151 HG -0.04 0.05 0.03 -0.04 1.64 1.63 1x03A1 LEU 151 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1x03A1 LEU 151 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 1x03A1 ARG 152 H -0.11 0.37 -0.24 -0.55 8.46 7.92 1x03A1 ARG 152 HA -0.08 -0.03 0.38 -0.75 4.34 3.85 1x03A1 ARG 152 HB2 -0.09 0.12 0.19 -0.04 1.90 2.07 1x03A1 ARG 152 HB3 -0.03 0.19 0.06 -0.04 1.80 1.98 1x03A1 ARG 152 HG2 -0.00 -0.10 -0.11 -0.04 1.67 1.42 1x03A1 ARG 152 HG3 -0.03 -0.07 0.08 -0.04 1.67 1.60 1x03A1 ARG 152 HD2 -0.01 0.05 0.07 -0.04 3.22 3.29 1x03A1 ARG 152 HD3 -0.02 -0.10 0.03 -0.04 3.22 3.09 1x03A1 GLU 153 H -0.00 0.60 -0.27 -0.55 8.60 8.39 1x03A1 GLU 153 HA 0.16 -0.05 0.34 -0.75 4.29 3.99 1x03A1 GLU 153 HB2 0.03 0.10 0.06 -0.04 2.09 2.23 1x03A1 GLU 153 HB3 -0.03 0.14 0.18 -0.04 1.99 2.24 1x03A1 GLU 153 HG2 0.24 -0.06 -0.07 -0.04 2.34 2.41 1x03A1 GLU 153 HG3 0.18 -0.04 0.03 -0.04 2.34 2.47 1x03A1 ILE 154 H -0.05 0.51 0.00 -0.55 8.25 8.17 1x03A1 ILE 154 HA -0.15 -0.07 0.37 -0.75 4.18 3.58 1x03A1 ILE 154 HB -0.05 0.15 0.21 -0.04 1.89 2.16 1x03A1 ILE 154 HG12 -0.17 -0.11 0.14 -0.04 1.49 1.31 1x03A1 ILE 154 HG13 -0.12 0.16 0.21 -0.04 1.21 1.42 1x03A1 ILE 154 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.72 1x03A1 ILE 154 HD13 -0.08 0.02 0.01 -0.04 0.88 0.79 1x03A1 GLN 155 H 0.01 0.75 -0.16 -0.55 8.47 8.53 1x03A1 GLN 155 HA 0.03 -0.06 0.38 -0.75 4.36 3.95 1x03A1 GLN 155 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 1x03A1 GLN 155 HB3 0.02 0.25 0.26 -0.04 2.02 2.51 1x03A1 GLN 155 HG2 0.05 -0.03 -0.20 -0.04 2.40 2.18 1x03A1 GLN 155 HG3 0.03 -0.08 0.02 -0.04 2.39 2.33 1x03A1 GLN 155 HE21 0.01 -0.01 0.00 -0.04 6.97 6.92 1x03A1 GLN 155 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1x03A1 HIS 156 H 0.18 0.73 0.02 -0.55 8.41 8.79 1x03A1 HIS 156 HA 0.02 -0.08 0.40 -0.75 4.63 4.22 1x03A1 HIS 156 HB2 0.03 0.00 0.16 -0.04 3.26 3.42 1x03A1 HIS 156 HB3 0.11 0.22 0.28 -0.04 3.20 3.78 1x03A1 HIS 156 HD2 -0.02 -0.05 0.04 -0.04 6.97 6.90 1x03A1 HIS 156 HE1 -0.08 -0.03 -0.02 -0.04 7.75 7.58 1x03A1 HIS 157 H 0.33 0.56 0.01 -0.55 8.41 8.77 1x03A1 HIS 157 HA -0.25 -0.08 0.35 -0.75 4.63 3.90 1x03A1 HIS 157 HB2 -0.03 0.23 0.21 -0.04 3.26 3.63 1x03A1 HIS 157 HB3 -0.04 -0.07 -0.05 -0.04 3.20 2.99 1x03A1 HIS 157 HD2 -0.04 -0.09 -0.29 -0.04 6.97 6.51 1x03A1 HIS 157 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 1x03A1 LEU 158 H 0.10 0.77 -0.08 -0.55 8.37 8.61 1x03A1 LEU 158 HA 0.11 -0.05 0.45 -0.75 4.35 4.11 1x03A1 LEU 158 HB2 0.06 0.20 0.21 -0.04 1.64 2.08 1x03A1 LEU 158 HB3 0.09 -0.09 0.04 -0.04 1.64 1.63 1x03A1 LEU 158 HG 0.06 0.11 0.07 -0.04 1.64 1.84 1x03A1 LEU 158 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1x03A1 LEU 158 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 1x03A1 LYS 159 H 0.05 0.70 0.04 -0.55 8.42 8.65 1x03A1 LYS 159 HA 0.04 -0.06 0.41 -0.75 4.32 3.95 1x03A1 LYS 159 HB2 0.06 0.01 0.15 -0.04 1.87 2.05 1x03A1 LYS 159 HB3 0.08 0.17 0.24 -0.04 1.79 2.24 1x03A1 LYS 159 HG2 0.07 -0.02 -0.10 -0.04 1.46 1.36 1x03A1 LYS 159 HG3 0.04 -0.11 0.03 -0.04 1.46 1.39 1x03A1 LYS 159 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 1x03A1 LYS 159 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 1x03A1 LYS 159 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1x03A1 LYS 159 HE3 0.03 -0.04 0.01 -0.04 2.99 2.94 1x03A1 LYS 160 H -0.09 0.70 -0.05 -0.55 8.42 8.42 1x03A1 LYS 160 HA -0.03 -0.07 0.40 -0.75 4.32 3.87 1x03A1 LYS 160 HB2 -0.22 0.21 0.17 -0.04 1.87 1.99 1x03A1 LYS 160 HB3 -0.14 -0.09 0.03 -0.04 1.79 1.55 1x03A1 LYS 160 HG2 -0.11 -0.07 0.02 -0.04 1.46 1.25 1x03A1 LYS 160 HG3 -0.68 0.15 -0.11 -0.04 1.46 0.78 1x03A1 LYS 160 HD2 -0.38 -0.02 -0.03 -0.04 1.69 1.21 1x03A1 LYS 160 HD3 -0.51 0.01 -0.03 -0.04 1.68 1.11 1x03A1 LYS 160 HE2 -0.12 0.01 -0.00 -0.04 2.99 2.84 1x03A1 LYS 160 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1x03A1 LEU 161 H -0.03 0.74 -0.10 -0.55 8.37 8.44 1x03A1 LEU 161 HA -0.06 -0.07 0.34 -0.75 4.35 3.80 1x03A1 LEU 161 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1x03A1 LEU 161 HB3 0.03 0.19 0.21 -0.04 1.64 2.03 1x03A1 LEU 161 HG -0.06 -0.04 -0.22 -0.04 1.64 1.28 1x03A1 LEU 161 HD13 -0.51 -0.03 -0.07 -0.04 0.93 0.28 1x03A1 LEU 161 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.68 1x03A1 GLU 162 H 0.04 0.70 -0.05 -0.55 8.60 8.74 1x03A1 GLU 162 HA 0.09 -0.02 0.39 -0.75 4.29 4.00 1x03A1 GLU 162 HB2 0.06 0.03 0.13 -0.04 2.09 2.26 1x03A1 GLU 162 HB3 0.05 0.16 0.25 -0.04 1.99 2.40 1x03A1 GLU 162 HG2 0.04 -0.00 0.00 -0.04 2.34 2.34 1x03A1 GLU 162 HG3 0.05 -0.06 -0.22 -0.04 2.34 2.07 1x03A1 GLY 163 H 0.04 0.60 0.02 -0.55 8.43 8.55 1x03A1 GLY 163 HA2 0.04 -0.06 0.41 -0.51 4.01 3.89 1x03A1 GLY 163 HA3 0.04 0.07 0.35 -0.51 4.01 3.96 1x03A1 ARG 164 H 0.06 0.70 -0.10 -0.55 8.46 8.56 1x03A1 ARG 164 HA 0.11 -0.07 0.38 -0.75 4.34 4.00 1x03A1 ARG 164 HB2 0.08 0.17 0.15 -0.04 1.90 2.26 1x03A1 ARG 164 HB3 0.15 -0.09 -0.07 -0.04 1.80 1.75 1x03A1 ARG 164 HG2 0.02 0.13 0.04 -0.04 1.67 1.81 1x03A1 ARG 164 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.57 1x03A1 ARG 164 HD2 0.06 -0.05 -0.08 -0.04 3.22 3.11 1x03A1 ARG 164 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 1x03A1 ARG 165 H 0.20 0.64 -0.23 -0.55 8.46 8.52 1x03A1 ARG 165 HA 0.16 -0.06 0.45 -0.75 4.34 4.14 1x03A1 ARG 165 HB2 0.39 0.03 0.10 -0.04 1.90 2.38 1x03A1 ARG 165 HB3 0.14 0.16 0.28 -0.04 1.80 2.34 1x03A1 ARG 165 HG2 0.04 -0.09 -0.17 -0.04 1.67 1.40 1x03A1 ARG 165 HG3 -0.08 -0.10 0.01 -0.04 1.67 1.46 1x03A1 ARG 165 HD2 0.04 0.28 -0.07 -0.04 3.22 3.43 1x03A1 ARG 165 HD3 0.14 -0.04 -0.07 -0.04 3.22 3.21 1x03A1 LEU 166 H 0.10 0.75 0.12 -0.55 8.37 8.78 1x03A1 LEU 166 HA 0.06 -0.02 0.44 -0.75 4.35 4.07 1x03A1 LEU 166 HB2 0.05 0.07 0.24 -0.04 1.64 1.95 1x03A1 LEU 166 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1x03A1 LEU 166 HG 0.05 0.18 0.00 -0.04 1.64 1.83 1x03A1 LEU 166 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 1x03A1 LEU 166 HD23 0.03 -0.02 0.01 -0.04 0.89 0.88 1x03A1 ASP 167 H 0.08 0.73 0.08 -0.55 8.40 8.75 1x03A1 ASP 167 HA 0.10 -0.06 0.36 -0.75 4.63 4.27 1x03A1 ASP 167 HB2 0.07 0.03 0.12 -0.04 2.71 2.88 1x03A1 ASP 167 HB3 0.13 0.12 0.11 -0.04 2.70 3.02 1x03A1 PHE 168 H 0.22 0.52 -0.39 -0.55 8.34 8.15 1x03A1 PHE 168 HA 0.01 -0.06 0.37 -0.75 4.62 4.19 1x03A1 PHE 168 HB2 -0.02 0.13 0.08 -0.04 3.15 3.30 1x03A1 PHE 168 HB3 -0.13 0.20 0.23 -0.04 3.06 3.32 1x03A1 PHE 168 HD2 -0.15 -0.02 -0.11 -0.04 7.28 6.96 1x03A1 PHE 168 HE2 -0.11 -0.00 -0.03 -0.04 7.38 7.20 1x03A1 PHE 168 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.14 1x03A1 ASP 169 H 0.07 0.63 0.13 -0.55 8.40 8.69 1x03A1 ASP 169 HA -0.28 -0.06 0.43 -0.75 4.63 3.97 1x03A1 ASP 169 HB2 0.02 0.12 0.24 -0.04 2.71 3.05 1x03A1 ASP 169 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.66 1x03A1 TYR 170 H 0.10 0.70 -0.20 -0.55 8.29 8.34 1x03A1 TYR 170 HA -0.07 -0.03 0.41 -0.75 4.56 4.12 1x03A1 TYR 170 HB2 -0.03 -0.05 0.05 -0.04 3.06 2.99 1x03A1 TYR 170 HB3 -0.03 0.21 0.20 -0.04 2.98 3.32 1x03A1 TYR 170 HD2 -0.03 0.02 0.02 -0.04 7.15 7.12 1x03A1 TYR 170 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1x03A1 LYS 171 H 0.05 0.72 0.13 -0.55 8.42 8.78 1x03A1 LYS 171 HA -0.47 -0.05 0.31 -0.75 4.32 3.36 1x03A1 LYS 171 HB2 -0.09 0.08 0.07 -0.04 1.87 1.89 1x03A1 LYS 171 HB3 -0.08 -0.08 0.01 -0.04 1.79 1.59 1x03A1 LYS 171 HG2 0.14 -0.08 0.04 -0.04 1.46 1.51 1x03A1 LYS 171 HG3 0.21 0.30 0.12 -0.04 1.46 2.05 1x03A1 LYS 171 HD2 0.10 0.00 -0.05 -0.04 1.69 1.70 1x03A1 LYS 171 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.57 1x03A1 LYS 171 HE2 0.14 -0.03 -0.01 -0.04 2.99 3.04 1x03A1 LYS 171 HE3 0.13 -0.00 -0.02 -0.04 2.99 3.06 1x03A1 LYS 172 H -0.40 0.57 -0.62 -0.55 8.42 7.42 1x03A1 LYS 172 HA -0.34 -0.05 0.40 -0.75 4.32 3.58 1x03A1 LYS 172 HB2 -1.06 0.10 0.04 -0.04 1.87 0.91 1x03A1 LYS 172 HB3 -0.40 0.15 0.20 -0.04 1.79 1.70 1x03A1 LYS 172 HG2 -0.23 -0.04 -0.11 -0.04 1.46 1.04 1x03A1 LYS 172 HG3 -0.34 -0.07 0.01 -0.04 1.46 1.02 1x03A1 LYS 172 HD2 -0.59 -0.01 -0.05 -0.04 1.69 0.99 1x03A1 LYS 172 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 1x03A1 LYS 172 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1x03A1 LYS 172 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x03A1 LYS 173 H -0.23 0.66 0.13 -0.55 8.42 8.42 1x03A1 LYS 173 HA -0.13 -0.06 0.39 -0.75 4.32 3.76 1x03A1 LYS 173 HB2 -0.10 0.00 0.19 -0.04 1.87 1.92 1x03A1 LYS 173 HB3 -0.18 0.19 0.22 -0.04 1.79 1.97 1x03A1 LYS 173 HG2 -0.10 -0.03 -0.26 -0.04 1.46 1.02 1x03A1 LYS 173 HG3 -0.07 -0.05 0.06 -0.04 1.46 1.36 1x03A1 LYS 173 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1x03A1 LYS 173 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1x03A1 LYS 173 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1x03A1 LYS 173 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1x03A1 ARG 174 H -0.30 0.39 -0.49 -0.55 8.46 7.51 1x03A1 ARG 174 HA -0.13 0.06 0.80 -0.75 4.34 4.32 1x03A1 ARG 174 HB2 -0.16 -0.12 0.16 -0.04 1.90 1.74 1x03A1 ARG 174 HB3 -0.20 -0.02 0.02 -0.04 1.80 1.56 1x03A1 ARG 174 HG2 -0.65 0.15 -0.04 -0.04 1.67 1.09 1x03A1 ARG 174 HG3 -0.33 0.20 0.05 -0.04 1.67 1.55 1x03A1 ARG 174 HD2 -0.51 -0.02 -0.04 -0.04 3.22 2.61 1x03A1 ARG 174 HD3 -0.18 -0.05 0.02 -0.04 3.22 2.96 1x03A1 GLN 175 H -0.12 0.34 -0.26 -0.55 8.47 7.88 1x03A1 GLN 175 HA -0.11 0.17 0.50 -0.75 4.36 4.16 1x03A1 GLN 175 HB2 -0.11 0.24 0.19 -0.04 2.15 2.44 1x03A1 GLN 175 HB3 -0.07 -0.14 0.17 -0.04 2.02 1.94 1x03A1 GLN 175 HG2 -0.04 -0.04 -0.24 -0.04 2.40 2.03 1x03A1 GLN 175 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.30 1x03A1 GLN 175 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1x03A1 GLN 175 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.57 1x03A1 GLY 176 H -0.06 0.10 0.04 -0.55 8.43 7.97 1x03A1 GLY 176 HA2 -0.03 0.05 0.37 -0.51 4.01 3.88 1x03A1 GLY 176 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.73 1x03A1 LYS 177 H -0.06 -0.01 -0.54 -0.55 8.42 7.26 1x03A1 LYS 177 HA -0.03 0.01 0.40 -0.75 4.32 3.94 1x03A1 LYS 177 HB2 -0.08 0.14 0.04 -0.04 1.87 1.93 1x03A1 LYS 177 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.69 1x03A1 LYS 177 HG2 -0.07 -0.08 -0.03 -0.04 1.46 1.24 1x03A1 LYS 177 HG3 -0.06 0.01 0.02 -0.04 1.46 1.38 1x03A1 LYS 177 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1x03A1 LYS 177 HD3 -0.04 -0.03 -0.15 -0.04 1.68 1.42 1x03A1 LYS 177 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1x03A1 LYS 177 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 1x03A1 ILE 178 H -0.07 0.45 -0.05 -0.55 8.25 8.03 1x03A1 ILE 178 HA -0.03 0.05 0.67 -0.75 4.18 4.12 1x03A1 ILE 178 HB -0.08 0.01 0.13 -0.04 1.89 1.90 1x03A1 ILE 178 HG12 -0.02 -0.05 0.00 -0.04 1.49 1.38 1x03A1 ILE 178 HG13 -0.01 -0.02 0.08 -0.04 1.21 1.22 1x03A1 ILE 178 HG23 -0.07 0.04 -0.03 -0.04 0.93 0.84 1x03A1 ILE 178 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 1x03A1 PRO 179 HA -0.01 0.11 0.50 -0.51 4.44 4.52 1x03A1 PRO 179 HB2 0.00 -0.17 0.05 -0.04 2.28 2.12 1x03A1 PRO 179 HB3 -0.00 0.10 0.16 -0.04 2.02 2.23 1x03A1 PRO 179 HG2 0.00 -0.14 0.14 -0.04 2.03 1.99 1x03A1 PRO 179 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1x03A1 PRO 179 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 1x03A1 PRO 179 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1x03A1 ASP 180 H -0.00 0.17 0.20 -0.55 8.40 8.22 1x03A1 ASP 180 HA -0.00 0.17 0.40 -0.75 4.63 4.44 1x03A1 ASP 180 HB2 0.00 -0.08 0.17 -0.04 2.71 2.76 1x03A1 ASP 180 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1x03A1 GLU 181 H 0.01 0.10 -0.10 -0.55 8.60 8.06 1x03A1 GLU 181 HA 0.02 0.04 0.36 -0.75 4.29 3.95 1x03A1 GLU 181 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 1x03A1 GLU 181 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1x03A1 GLU 181 HG2 0.01 0.03 -0.02 -0.04 2.34 2.33 1x03A1 GLU 181 HG3 0.02 0.03 -0.22 -0.04 2.34 2.12 1x03A1 GLU 182 H 0.01 0.14 -0.30 -0.55 8.60 7.90 1x03A1 GLU 182 HA 0.03 0.01 0.39 -0.75 4.29 3.96 1x03A1 GLU 182 HB2 0.02 -0.06 0.10 -0.04 2.09 2.10 1x03A1 GLU 182 HB3 0.01 0.22 0.09 -0.04 1.99 2.27 1x03A1 GLU 182 HG2 0.01 0.08 -0.15 -0.04 2.34 2.24 1x03A1 GLU 182 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.26 1x03A1 LEU 183 H 0.02 0.46 -0.18 -0.55 8.37 8.12 1x03A1 LEU 183 HA 0.06 0.05 0.42 -0.75 4.35 4.12 1x03A1 LEU 183 HB2 -0.02 0.12 0.03 -0.04 1.64 1.73 1x03A1 LEU 183 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 1x03A1 LEU 183 HG 0.10 -0.09 -0.14 -0.04 1.64 1.47 1x03A1 LEU 183 HD13 -0.17 0.04 -0.19 -0.04 0.93 0.56 1x03A1 LEU 183 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 1x03A1 ARG 184 H 0.04 0.69 -0.02 -0.55 8.46 8.62 1x03A1 ARG 184 HA 0.07 0.01 0.40 -0.75 4.34 4.06 1x03A1 ARG 184 HB2 0.03 0.02 0.07 -0.04 1.90 1.98 1x03A1 ARG 184 HB3 0.03 0.08 0.19 -0.04 1.80 2.05 1x03A1 ARG 184 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.47 1x03A1 ARG 184 HG3 0.02 -0.02 0.03 -0.04 1.67 1.67 1x03A1 ARG 184 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 1x03A1 ARG 184 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1x03A1 GLN 185 H 0.04 0.66 -0.03 -0.55 8.47 8.60 1x03A1 GLN 185 HA 0.03 -0.05 0.37 -0.75 4.36 3.95 1x03A1 GLN 185 HB2 0.05 0.17 0.11 -0.04 2.15 2.43 1x03A1 GLN 185 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 1x03A1 GLN 185 HG2 0.02 -0.08 0.04 -0.04 2.40 2.35 1x03A1 GLN 185 HG3 0.03 0.31 0.16 -0.04 2.39 2.84 1x03A1 GLN 185 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 1x03A1 GLN 185 HE22 0.04 0.06 0.01 -0.04 7.69 7.75 1x03A1 ALA 186 H 0.10 0.45 -0.39 -0.55 8.40 8.02 1x03A1 ALA 186 HA 0.14 -0.04 0.34 -0.75 4.34 4.03 1x03A1 ALA 186 HB3 0.27 0.09 0.13 -0.04 1.41 1.86 1x03A1 LEU 187 H 0.14 0.52 -0.15 -0.55 8.37 8.34 1x03A1 LEU 187 HA -0.56 0.03 0.51 -0.75 4.35 3.58 1x03A1 LEU 187 HB2 -0.09 0.04 0.14 -0.04 1.64 1.69 1x03A1 LEU 187 HB3 -0.04 0.08 0.20 -0.04 1.64 1.84 1x03A1 LEU 187 HG -0.14 -0.07 -0.15 -0.04 1.64 1.23 1x03A1 LEU 187 HD13 -0.89 -0.00 0.06 -0.04 0.93 0.05 1x03A1 LEU 187 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.78 1x03A1 GLU 188 H 0.01 0.63 0.09 -0.55 8.60 8.78 1x03A1 GLU 188 HA -0.01 -0.05 0.39 -0.75 4.29 3.87 1x03A1 GLU 188 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 1x03A1 GLU 188 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1x03A1 GLU 188 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1x03A1 GLU 188 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1x03A1 LYS 189 H 0.03 0.84 -0.10 -0.55 8.42 8.64 1x03A1 LYS 189 HA 0.00 -0.05 0.36 -0.75 4.32 3.87 1x03A1 LYS 189 HB2 0.07 0.22 0.12 -0.04 1.87 2.24 1x03A1 LYS 189 HB3 0.04 -0.05 -0.00 -0.04 1.79 1.73 1x03A1 LYS 189 HG2 0.04 0.09 0.03 -0.04 1.46 1.57 1x03A1 LYS 189 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.40 1x03A1 LYS 189 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1x03A1 LYS 189 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1x03A1 LYS 189 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1x03A1 LYS 189 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1x03A1 PHE 190 H 0.11 0.42 -0.30 -0.55 8.34 8.01 1x03A1 PHE 190 HA -0.07 -0.01 0.38 -0.75 4.62 4.16 1x03A1 PHE 190 HB2 -0.15 0.12 0.11 -0.04 3.15 3.19 1x03A1 PHE 190 HB3 -0.28 0.18 0.30 -0.04 3.06 3.23 1x03A1 PHE 190 HD2 -0.15 0.01 -0.15 -0.04 7.28 6.95 1x03A1 PHE 190 HE2 -0.12 -0.00 -0.05 -0.04 7.38 7.16 1x03A1 PHE 190 HZ -0.17 0.01 -0.14 -0.04 7.32 6.98 1x03A1 ASP 191 H 0.07 0.65 0.11 -0.55 8.40 8.68 1x03A1 ASP 191 HA -0.22 -0.04 0.40 -0.75 4.63 4.01 1x03A1 ASP 191 HB2 -0.03 0.07 0.18 -0.04 2.71 2.90 1x03A1 ASP 191 HB3 -0.05 -0.06 0.03 -0.04 2.70 2.58 1x03A1 GLU 192 H -0.06 0.88 -0.07 -0.55 8.60 8.80 1x03A1 GLU 192 HA -0.06 -0.08 0.34 -0.75 4.29 3.74 1x03A1 GLU 192 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.06 1x03A1 GLU 192 HB3 -0.04 0.20 0.16 -0.04 1.99 2.26 1x03A1 GLU 192 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.08 1x03A1 GLU 192 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.23 1x03A1 SER 193 H -0.13 0.63 -0.17 -0.55 8.46 8.24 1x03A1 SER 193 HA -0.09 -0.06 0.42 -0.75 4.49 4.00 1x03A1 SER 193 HB2 -0.09 0.01 0.11 -0.04 3.95 3.94 1x03A1 SER 193 HB3 -0.23 0.15 0.24 -0.04 3.93 4.05 1x03A1 LYS 194 H -0.42 0.69 0.05 -0.55 8.42 8.19 1x03A1 LYS 194 HA -0.16 -0.02 0.38 -0.75 4.32 3.77 1x03A1 LYS 194 HB2 -0.76 0.02 0.11 -0.04 1.87 1.20 1x03A1 LYS 194 HB3 -0.30 0.08 0.18 -0.04 1.79 1.71 1x03A1 LYS 194 HG2 -0.03 -0.03 -0.16 -0.04 1.46 1.21 1x03A1 LYS 194 HG3 -0.52 -0.01 0.04 -0.04 1.46 0.93 1x03A1 LYS 194 HD2 -0.29 0.02 0.01 -0.04 1.69 1.39 1x03A1 LYS 194 HD3 -0.14 -0.00 0.01 -0.04 1.68 1.51 1x03A1 LYS 194 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1x03A1 LYS 194 HE3 -0.51 0.00 0.02 -0.04 2.99 2.47 1x03A1 GLU 195 H -0.10 0.58 -0.11 -0.55 8.60 8.43 1x03A1 GLU 195 HA -0.01 -0.04 0.38 -0.75 4.29 3.86 1x03A1 GLU 195 HB2 -0.05 0.22 0.18 -0.04 2.09 2.40 1x03A1 GLU 195 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1x03A1 GLU 195 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 1x03A1 GLU 195 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 1x03A1 ILE 196 H -0.01 0.46 -0.05 -0.55 8.25 8.10 1x03A1 ILE 196 HA 0.05 -0.06 0.37 -0.75 4.18 3.79 1x03A1 ILE 196 HB 0.09 0.13 0.15 -0.04 1.89 2.22 1x03A1 ILE 196 HG12 0.01 -0.10 0.09 -0.04 1.49 1.45 1x03A1 ILE 196 HG13 -0.02 0.42 0.23 -0.04 1.21 1.80 1x03A1 ILE 196 HG23 0.24 -0.03 0.00 -0.04 0.93 1.10 1x03A1 ILE 196 HD13 -0.05 -0.03 -0.01 -0.04 0.88 0.75 1x03A1 ALA 197 H 0.08 0.53 -0.18 -0.55 8.40 8.29 1x03A1 ALA 197 HA 0.06 -0.07 0.37 -0.75 4.34 3.96 1x03A1 ALA 197 HB3 0.20 0.03 0.07 -0.04 1.41 1.66 1x03A1 GLU 198 H 0.12 0.67 0.07 -0.55 8.60 8.91 1x03A1 GLU 198 HA -0.08 0.01 0.41 -0.75 4.29 3.88 1x03A1 GLU 198 HB2 0.03 0.07 0.21 -0.04 2.09 2.36 1x03A1 GLU 198 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 1x03A1 GLU 198 HG2 0.18 -0.02 0.05 -0.04 2.34 2.51 1x03A1 GLU 198 HG3 0.35 0.14 0.02 -0.04 2.34 2.81 1x03A1 SER 199 H 0.00 0.66 -0.07 -0.55 8.46 8.51 1x03A1 SER 199 HA 0.02 -0.06 0.40 -0.75 4.49 4.10 1x03A1 SER 199 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.90 1x03A1 SER 199 HB3 0.00 0.09 0.18 -0.04 3.93 4.16 1x03A1 SER 200 H -0.07 0.62 0.03 -0.55 8.46 8.50 1x03A1 SER 200 HA -0.08 -0.07 0.27 -0.75 4.49 3.85 1x03A1 SER 200 HB2 -0.31 -0.08 0.15 -0.04 3.95 3.68 1x03A1 SER 200 HB3 -0.41 -0.07 0.11 -0.04 3.93 3.52 1x03A1 PHE 202 HA -0.07 -0.13 0.34 -0.75 4.62 4.01 1x03A1 PHE 202 HB2 -0.06 -0.06 0.12 -0.04 3.15 3.12 1x03A1 PHE 202 HB3 -0.05 0.13 0.19 -0.04 3.06 3.28 1x03A1 PHE 202 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 1x03A1 PHE 202 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 1x03A1 PHE 202 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 1x03A1 ASN 203 H 0.16 0.88 -0.33 -0.55 8.53 8.69 1x03A1 ASN 203 HA -0.11 -0.05 0.46 -0.75 4.76 4.30 1x03A1 ASN 203 HB2 0.03 0.19 0.13 -0.04 2.88 3.18 1x03A1 ASN 203 HB3 0.00 -0.08 0.02 -0.04 2.79 2.68 1x03A1 ASN 203 HD21 0.12 -0.13 -0.01 -0.04 7.03 6.98 1x03A1 ASN 203 HD22 0.11 0.39 -0.06 -0.04 7.74 8.13 1x03A1 LEU 204 H -0.06 0.54 0.28 -0.55 8.37 8.58 1x03A1 LEU 204 HA -0.07 0.01 0.49 -0.75 4.35 4.02 1x03A1 LEU 204 HB2 -0.06 0.07 0.15 -0.04 1.64 1.76 1x03A1 LEU 204 HB3 -0.07 -0.00 0.07 -0.04 1.64 1.59 1x03A1 LEU 204 HG -0.05 -0.05 0.07 -0.04 1.64 1.57 1x03A1 LEU 204 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1x03A1 LEU 204 HD23 -0.05 0.00 -0.30 -0.04 0.89 0.50 1x03A1 LEU 205 H -0.12 0.14 -0.19 -0.55 8.37 7.66 1x03A1 LEU 205 HA -0.09 0.03 0.43 -0.75 4.35 3.96 1x03A1 LEU 205 HB2 -0.15 0.10 0.06 -0.04 1.64 1.61 1x03A1 LEU 205 HB3 -0.11 -0.06 -0.03 -0.04 1.64 1.40 1x03A1 LEU 205 HG -0.08 0.01 -0.08 -0.04 1.64 1.45 1x03A1 LEU 205 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.71 1x03A1 LEU 205 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 1x03A1 GLU 206 H -0.33 0.51 -0.29 -0.55 8.60 7.95 1x03A1 GLU 206 HA -0.28 -0.02 0.32 -0.75 4.29 3.56 1x03A1 GLU 206 HB2 -0.47 0.17 0.19 -0.04 2.09 1.94 1x03A1 GLU 206 HB3 -0.28 -0.12 0.14 -0.04 1.99 1.69 1x03A1 GLU 206 HG2 -1.55 0.12 -0.00 -0.04 2.34 0.86 1x03A1 GLU 206 HG3 -1.20 -0.09 -0.01 -0.04 2.34 1.00 1x03A1 ASP 208 HA -0.04 -0.02 0.33 -0.75 4.63 4.14 1x03A1 ASP 208 HB2 -0.04 -0.09 0.10 -0.04 2.71 2.65 1x03A1 ASP 208 HB3 -0.07 0.33 0.02 -0.04 2.70 2.94 1x03A1 ILE 209 H -0.04 0.42 0.32 -0.55 8.25 8.40 1x03A1 ILE 209 HA -0.01 0.05 0.51 -0.75 4.18 3.97 1x03A1 ILE 209 HB -0.02 0.09 0.19 -0.04 1.89 2.11 1x03A1 ILE 209 HG12 -0.01 -0.07 -0.03 -0.04 1.49 1.35 1x03A1 ILE 209 HG13 -0.01 -0.02 0.15 -0.04 1.21 1.28 1x03A1 ILE 209 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.84 1x03A1 ILE 209 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1x03A1 GLU 210 H -0.02 0.28 -0.26 -0.55 8.60 8.05 1x03A1 GLU 210 HA 0.00 0.04 0.42 -0.75 4.29 3.99 1x03A1 GLU 210 HB2 -0.01 0.10 0.01 -0.04 2.09 2.15 1x03A1 GLU 210 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 1x03A1 GLU 210 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1x03A1 GLU 210 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 1x03A1 GLN 211 H -0.00 0.51 -0.47 -0.55 8.47 7.97 1x03A1 GLN 211 HA 0.04 0.11 0.57 -0.75 4.36 4.32 1x03A1 GLN 211 HB2 0.01 0.07 0.09 -0.04 2.15 2.29 1x03A1 GLN 211 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1x03A1 GLN 211 HG2 -0.01 0.11 0.15 -0.04 2.40 2.61 1x03A1 GLN 211 HG3 -0.01 0.02 0.06 -0.04 2.39 2.43 1x03A1 GLN 211 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1x03A1 GLN 211 HE22 -0.03 0.13 0.03 -0.04 7.69 7.79 1x03A1 VAL 212 H 0.01 0.29 -0.02 -0.55 8.24 7.97 1x03A1 VAL 212 HA 0.02 0.02 0.44 -0.75 4.13 3.86 1x03A1 VAL 212 HB 0.00 0.22 0.29 -0.04 2.12 2.59 1x03A1 VAL 212 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1x03A1 VAL 212 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 1x03A1 SER 213 H 0.01 0.59 -0.13 -0.55 8.46 8.39 1x03A1 SER 213 HA 0.01 -0.02 0.39 -0.75 4.49 4.12 1x03A1 SER 213 HB2 0.02 0.21 0.16 -0.04 3.95 4.30 1x03A1 SER 213 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 1x03A1 GLN 214 H 0.06 0.39 -0.33 -0.55 8.47 8.05 1x03A1 GLN 214 HA 0.12 0.04 0.47 -0.75 4.36 4.25 1x03A1 GLN 214 HB2 0.12 0.07 0.30 -0.04 2.15 2.60 1x03A1 GLN 214 HB3 0.29 -0.01 0.09 -0.04 2.02 2.35 1x03A1 GLN 214 HG2 0.09 0.05 0.12 -0.04 2.40 2.63 1x03A1 GLN 214 HG3 0.06 -0.03 0.12 -0.04 2.39 2.50 1x03A1 GLN 214 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 1x03A1 GLN 214 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 1x03A1 LEU 215 H 0.08 0.56 -0.15 -0.55 8.37 8.31 1x03A1 LEU 215 HA -0.13 0.02 0.51 -0.75 4.35 3.99 1x03A1 LEU 215 HB2 0.01 0.15 0.28 -0.04 1.64 2.03 1x03A1 LEU 215 HB3 -0.05 -0.09 0.04 -0.04 1.64 1.50 1x03A1 LEU 215 HG 0.10 0.12 0.02 -0.04 1.64 1.84 1x03A1 LEU 215 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1x03A1 LEU 215 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1x03A1 SER 216 H -0.01 0.70 -0.01 -0.55 8.46 8.60 1x03A1 SER 216 HA -0.04 -0.08 0.37 -0.75 4.49 3.99 1x03A1 SER 216 HB2 -0.00 0.24 0.22 -0.04 3.95 4.36 1x03A1 SER 216 HB3 -0.01 -0.10 0.04 -0.04 3.93 3.83 1x03A1 ALA 217 H 0.01 0.58 -0.24 -0.55 8.40 8.20 1x03A1 ALA 217 HA 0.01 -0.09 0.37 -0.75 4.34 3.87 1x03A1 ALA 217 HB3 0.08 0.08 0.16 -0.04 1.41 1.68 1x03A1 LEU 218 H -0.19 0.52 -0.23 -0.55 8.37 7.93 1x03A1 LEU 218 HA -0.16 -0.00 0.45 -0.75 4.35 3.88 1x03A1 LEU 218 HB2 -1.37 0.03 0.16 -0.04 1.64 0.42 1x03A1 LEU 218 HB3 -0.60 0.24 0.33 -0.04 1.64 1.57 1x03A1 LEU 218 HG -0.29 -0.06 -0.23 -0.04 1.64 1.02 1x03A1 LEU 218 HD13 -0.19 -0.02 0.00 -0.04 0.93 0.68 1x03A1 LEU 218 HD23 -0.71 -0.00 0.03 -0.04 0.89 0.17 1x03A1 VAL 219 H -0.17 0.55 0.11 -0.55 8.24 8.18 1x03A1 VAL 219 HA -0.06 -0.03 0.36 -0.75 4.13 3.64 1x03A1 VAL 219 HB -0.06 0.09 0.11 -0.04 2.12 2.22 1x03A1 VAL 219 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 1x03A1 VAL 219 HG23 -0.09 0.02 0.04 -0.04 0.95 0.88 1x03A1 GLN 220 H -0.04 0.69 -0.45 -0.55 8.47 8.12 1x03A1 GLN 220 HA 0.01 -0.05 0.49 -0.75 4.36 4.05 1x03A1 GLN 220 HB2 -0.00 0.14 0.10 -0.04 2.15 2.34 1x03A1 GLN 220 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1x03A1 GLN 220 HG2 0.01 -0.04 -0.08 -0.04 2.40 2.25 1x03A1 GLN 220 HG3 0.01 -0.07 0.05 -0.04 2.39 2.33 1x03A1 GLN 220 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1x03A1 GLN 220 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 1x03A1 ALA 221 H -0.01 0.59 0.05 -0.55 8.40 8.49 1x03A1 ALA 221 HA 0.03 -0.07 0.34 -0.75 4.34 3.88 1x03A1 ALA 221 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1x03A1 GLN 222 H 0.01 0.53 -0.29 -0.55 8.47 8.17 1x03A1 GLN 222 HA 0.03 0.01 0.45 -0.75 4.36 4.10 1x03A1 GLN 222 HB2 0.08 0.08 0.13 -0.04 2.15 2.40 1x03A1 GLN 222 HB3 0.18 -0.07 0.03 -0.04 2.02 2.13 1x03A1 GLN 222 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.37 1x03A1 GLN 222 HG3 -0.03 0.25 -0.18 -0.04 2.39 2.40 1x03A1 GLN 222 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.79 1x03A1 GLN 222 HE22 0.20 -0.01 -0.02 -0.04 7.69 7.82 1x03A1 LEU 223 H 0.07 0.66 0.02 -0.55 8.37 8.57 1x03A1 LEU 223 HA 0.14 -0.07 0.42 -0.75 4.35 4.08 1x03A1 LEU 223 HB2 0.05 0.13 0.24 -0.04 1.64 2.02 1x03A1 LEU 223 HB3 0.04 0.07 0.28 -0.04 1.64 1.99 1x03A1 LEU 223 HG 0.04 -0.07 -0.13 -0.04 1.64 1.45 1x03A1 LEU 223 HD13 0.04 -0.02 0.04 -0.04 0.93 0.96 1x03A1 LEU 223 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 1x03A1 GLU 224 H 0.06 0.57 0.02 -0.55 8.60 8.69 1x03A1 GLU 224 HA 0.04 -0.06 0.36 -0.75 4.29 3.88 1x03A1 GLU 224 HB2 0.03 -0.02 0.09 -0.04 2.09 2.16 1x03A1 GLU 224 HB3 0.05 0.16 0.09 -0.04 1.99 2.25 1x03A1 GLU 224 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.32 1x03A1 GLU 224 HG3 0.05 0.03 -0.18 -0.04 2.34 2.20 1x03A1 TYR 225 H 0.15 0.41 -0.51 -0.55 8.29 7.80 1x03A1 TYR 225 HA -0.04 -0.01 0.50 -0.75 4.56 4.26 1x03A1 TYR 225 HB2 -0.07 -0.00 0.21 -0.04 3.06 3.15 1x03A1 TYR 225 HB3 -0.12 0.31 0.36 -0.04 2.98 3.49 1x03A1 TYR 225 HD2 -0.48 0.13 -0.02 -0.04 7.15 6.74 1x03A1 TYR 225 HE2 -0.35 -0.03 -0.09 -0.04 6.85 6.34 1x03A1 HIS 226 H 0.12 0.67 0.23 -0.55 8.41 8.88 1x03A1 HIS 226 HA -0.34 -0.02 0.47 -0.75 4.63 3.99 1x03A1 HIS 226 HB2 0.06 0.08 0.17 -0.04 3.26 3.53 1x03A1 HIS 226 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.11 1x03A1 HIS 226 HD2 0.17 0.00 -0.05 -0.04 6.97 7.04 1x03A1 HIS 226 HE1 0.23 -0.01 0.01 -0.04 7.75 7.94 1x03A1 LYS 227 H 0.06 0.88 -0.06 -0.55 8.42 8.74 1x03A1 LYS 227 HA 0.01 -0.03 0.44 -0.75 4.32 3.99 1x03A1 LYS 227 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 1x03A1 LYS 227 HB3 0.02 0.09 0.09 -0.04 1.79 1.95 1x03A1 LYS 227 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1x03A1 LYS 227 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1x03A1 LYS 227 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1x03A1 LYS 227 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1x03A1 LYS 227 HE2 0.02 0.05 -0.07 -0.04 2.99 2.94 1x03A1 LYS 227 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1x03A1 GLN 228 H -0.03 0.69 -0.05 -0.55 8.47 8.53 1x03A1 GLN 228 HA -0.03 -0.07 0.40 -0.75 4.36 3.91 1x03A1 GLN 228 HB2 -0.01 0.04 0.24 -0.04 2.15 2.38 1x03A1 GLN 228 HB3 -0.07 0.18 0.31 -0.04 2.02 2.41 1x03A1 GLN 228 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.39 1x03A1 GLN 228 HG3 -0.05 -0.05 -0.07 -0.04 2.39 2.18 1x03A1 GLN 228 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 1x03A1 GLN 228 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.68 1x03A1 ALA 229 H -0.19 0.48 -0.37 -0.55 8.40 7.77 1x03A1 ALA 229 HA -0.16 -0.03 0.50 -0.75 4.34 3.90 1x03A1 ALA 229 HB3 -0.30 0.04 0.16 -0.04 1.41 1.27 1x03A1 VAL 230 H -0.05 0.79 0.15 -0.55 8.24 8.59 1x03A1 VAL 230 HA -0.02 -0.08 0.37 -0.75 4.13 3.65 1x03A1 VAL 230 HB -0.01 0.20 0.20 -0.04 2.12 2.47 1x03A1 VAL 230 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 1x03A1 VAL 230 HG23 -0.01 0.05 0.10 -0.04 0.95 1.05 1x03A1 GLN 231 H -0.03 0.44 -0.46 -0.55 8.47 7.87 1x03A1 GLN 231 HA -0.01 -0.04 0.43 -0.75 4.36 3.99 1x03A1 GLN 231 HB2 -0.02 0.28 0.21 -0.04 2.15 2.58 1x03A1 GLN 231 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1x03A1 GLN 231 HG2 -0.01 0.11 0.01 -0.04 2.40 2.46 1x03A1 GLN 231 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1x03A1 GLN 231 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1x03A1 GLN 231 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1x03A1 ILE 232 H -0.03 0.50 0.09 -0.55 8.25 8.26 1x03A1 ILE 232 HA -0.02 -0.04 0.37 -0.75 4.18 3.74 1x03A1 ILE 232 HB -0.04 0.06 0.23 -0.04 1.89 2.10 1x03A1 ILE 232 HG12 -0.02 -0.08 0.10 -0.04 1.49 1.45 1x03A1 ILE 232 HG13 -0.04 0.37 0.25 -0.04 1.21 1.75 1x03A1 ILE 232 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 1x03A1 ILE 232 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 1x03A1 LEU 233 H -0.02 0.59 -0.10 -0.55 8.37 8.29 1x03A1 LEU 233 HA -0.01 -0.01 0.41 -0.75 4.35 4.00 1x03A1 LEU 233 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 1x03A1 LEU 233 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 1x03A1 LEU 233 HG -0.02 0.08 -0.02 -0.04 1.64 1.63 1x03A1 LEU 233 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1x03A1 LEU 233 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1x03A1 GLN 234 H -0.01 0.69 0.04 -0.55 8.47 8.64 1x03A1 GLN 234 HA -0.00 -0.06 0.47 -0.75 4.36 4.02 1x03A1 GLN 234 HB2 -0.01 0.16 0.21 -0.04 2.15 2.47 1x03A1 GLN 234 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.95 1x03A1 GLN 234 HG2 -0.00 -0.09 0.08 -0.04 2.40 2.35 1x03A1 GLN 234 HG3 -0.01 0.22 0.16 -0.04 2.39 2.72 1x03A1 GLN 234 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1x03A1 GLN 234 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 1x03A1 GLN 235 H -0.01 0.71 -0.10 -0.55 8.47 8.53 1x03A1 GLN 235 HA -0.00 -0.05 0.39 -0.75 4.36 3.95 1x03A1 GLN 235 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 1x03A1 GLN 235 HB3 -0.01 0.26 0.21 -0.04 2.02 2.44 1x03A1 GLN 235 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 1x03A1 GLN 235 HG3 -0.00 -0.02 -0.17 -0.04 2.39 2.16 1x03A1 GLN 235 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 1x03A1 GLN 235 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1x03A1 VAL 236 H -0.00 0.52 -0.19 -0.55 8.24 8.01 1x03A1 VAL 236 HA 0.00 0.05 0.64 -0.75 4.13 4.06 1x03A1 VAL 236 HB 0.00 0.06 0.12 -0.04 2.12 2.26 1x03A1 VAL 236 HG13 0.00 0.10 0.02 -0.04 0.97 1.06 1x03A1 VAL 236 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 1x03A1 THR 237 H 0.00 0.55 0.06 -0.55 8.28 8.34 1x03A1 THR 237 HA 0.01 -0.02 0.41 -0.75 4.39 4.03 1x03A1 THR 237 HB 0.00 0.14 0.22 -0.04 4.32 4.64 1x03A1 THR 237 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.10 1x03A1 VAL 238 H 0.00 0.50 -0.25 -0.55 8.24 7.94 1x03A1 VAL 238 HA 0.00 0.01 0.44 -0.75 4.13 3.82 1x03A1 VAL 238 HB 0.00 0.15 0.10 -0.04 2.12 2.33 1x03A1 VAL 238 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1x03A1 VAL 238 HG23 0.00 0.05 0.04 -0.04 0.95 1.00 1x03A1 ARG 239 H 0.00 0.31 -0.16 -0.55 8.46 8.06 1x03A1 ARG 239 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1x03A1 ARG 239 HB2 0.00 0.03 0.16 -0.04 1.90 2.06 1x03A1 ARG 239 HB3 0.01 0.14 0.19 -0.04 1.80 2.10 1x03A1 ARG 239 HG2 0.00 -0.01 0.00 -0.04 1.67 1.63 1x03A1 ARG 239 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.41 1x03A1 ARG 239 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1x03A1 ARG 239 HD3 0.01 -0.02 0.10 -0.04 3.22 3.27 1x03A1 LEU 240 H 0.01 0.50 -0.16 -0.55 8.37 8.18 1x03A1 LEU 240 HA 0.02 0.06 0.56 -0.75 4.35 4.24 1x03A1 LEU 240 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 1x03A1 LEU 240 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1x03A1 LEU 240 HG 0.02 0.12 0.02 -0.04 1.64 1.76 1x03A1 LEU 240 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 1x03A1 LEU 240 HD23 0.03 -0.00 0.04 -0.04 0.89 0.92 1x03A1 GLU 241 H 0.01 0.63 0.01 -0.55 8.60 8.70 1x03A1 GLU 241 HA 0.01 -0.03 0.45 -0.75 4.29 3.97 1x03A1 GLU 241 HB2 0.01 0.14 0.18 -0.04 2.09 2.37 1x03A1 GLU 241 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1x03A1 GLU 241 HG2 0.01 0.42 0.19 -0.04 2.34 2.92 1x03A1 GLU 241 HG3 0.00 -0.06 0.00 -0.04 2.34 2.25 1x03A1 GLU 242 H 0.01 0.52 -0.34 -0.55 8.60 8.24 1x03A1 GLU 242 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 1x03A1 GLU 242 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1x03A1 GLU 242 HB3 0.01 0.25 0.10 -0.04 1.99 2.31 1x03A1 GLU 242 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1x03A1 GLU 242 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 1x03A1 ARG 243 H 0.01 0.31 -0.64 -0.55 8.46 7.59 1x03A1 ARG 243 HA 0.01 0.12 0.73 -0.75 4.34 4.45 1x03A1 ARG 243 HB2 0.02 0.11 0.31 -0.04 1.90 2.30 1x03A1 ARG 243 HB3 0.03 -0.07 0.03 -0.04 1.80 1.75 1x03A1 ARG 243 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1x03A1 ARG 243 HG3 0.02 0.21 0.11 -0.04 1.67 1.97 1x03A1 ARG 243 HD2 0.03 -0.06 0.02 -0.04 3.22 3.17 1x03A1 ARG 243 HD3 0.04 -0.02 0.06 -0.04 3.22 3.26 1x03A1 ILE 244 H 0.02 0.57 0.21 -0.55 8.25 8.49 1x03A1 ILE 244 HA 0.01 -0.02 0.36 -0.75 4.18 3.77 1x03A1 ILE 244 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1x03A1 ILE 244 HG12 0.02 -0.04 0.06 -0.04 1.49 1.48 1x03A1 ILE 244 HG13 0.02 0.15 0.12 -0.04 1.21 1.46 1x03A1 ILE 244 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1x03A1 ILE 244 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 1x03A1 ARG 245 H 0.01 0.61 -0.22 -0.55 8.46 8.31 1x03A1 ARG 245 HA 0.00 -0.05 0.29 -0.75 4.34 3.84 1x03A1 ARG 245 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1x03A1 ARG 245 HB3 0.01 0.05 0.06 -0.04 1.80 1.87 1x03A1 ARG 245 HG2 0.00 0.02 -0.21 -0.04 1.67 1.45 1x03A1 ARG 245 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 1x03A1 ARG 245 HD2 0.00 0.01 -0.06 -0.04 3.22 3.14 1x03A1 ARG 245 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.09 1x03A1 GLN 246 H 0.01 0.20 -0.35 -0.55 8.47 7.77 1x03A1 GLN 246 HA 0.00 -0.00 0.52 -0.75 4.36 4.13 1x03A1 GLN 246 HB2 0.01 0.12 0.24 -0.04 2.15 2.47 1x03A1 GLN 246 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1x03A1 GLN 246 HG2 0.00 -0.13 0.05 -0.04 2.40 2.28 1x03A1 GLN 246 HG3 0.01 0.12 0.14 -0.04 2.39 2.62 1x03A1 GLN 246 HE21 0.01 -0.09 0.04 -0.04 6.97 6.88 1x03A1 GLN 246 HE22 0.00 -0.07 0.07 -0.04 7.69 7.65 1x03A1 ALA 247 H 0.01 0.42 -0.01 -0.55 8.40 8.27 1x03A1 ALA 247 HA 0.01 0.03 0.14 -0.75 4.34 3.76 1x03A1 ALA 247 HB3 0.00 0.04 0.19 -0.04 1.41 1.61