============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 -9.719 24.917 -0.316 -99.200 -91.000 PHE 7 1.000 -5.507 16.804 6.702 -99.200 -91.000 PHE 8 1.000 -8.730 18.977 11.806 -99.200 -91.000 PHE 17 1.000 -12.379 2.635 4.220 -99.200 -91.000 HIS 32 0.900 0.171 -16.230 5.938 -99.200 -91.000 HIS 94 0.900 0.883 12.666 4.707 -99.200 -91.000 PHE 101 1.000 -2.292 3.233 6.028 -99.200 -91.000 TYR 108 0.840 -0.141 -8.890 5.236 -99.200 -91.000 TYR 115 0.840 1.231 -19.785 3.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1br0A12 ASP 27 HA 0.05 0.01 0.22 -0.75 4.63 4.16 1br0A12 ASP 27 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 1br0A12 ASP 27 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 1br0A12 ARG 28 H -0.02 0.22 0.11 -0.55 8.46 8.22 1br0A12 ARG 28 HA -0.08 0.10 0.40 -0.75 4.34 4.00 1br0A12 ARG 28 HB2 -0.28 0.04 0.07 -0.04 1.90 1.70 1br0A12 ARG 28 HB3 -0.16 0.04 0.12 -0.04 1.80 1.76 1br0A12 ARG 28 HG2 -0.32 0.00 0.12 -0.04 1.67 1.43 1br0A12 ARG 28 HG3 -1.41 0.00 -0.00 -0.04 1.67 0.22 1br0A12 ARG 28 HD2 -0.34 0.02 0.01 -0.04 3.22 2.86 1br0A12 ARG 28 HD3 -0.17 0.02 0.04 -0.04 3.22 3.06 1br0A12 PHE 29 H -0.00 0.15 -0.04 -0.55 8.34 7.90 1br0A12 PHE 29 HA 0.04 0.13 0.43 -0.75 4.62 4.46 1br0A12 PHE 29 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 1br0A12 PHE 29 HB3 -0.01 0.06 0.04 -0.04 3.06 3.10 1br0A12 PHE 29 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 1br0A12 PHE 29 HE2 0.00 0.03 0.02 -0.04 7.38 7.39 1br0A12 PHE 29 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1br0A12 MET 30 H 0.20 0.14 -0.10 -0.55 8.47 8.17 1br0A12 MET 30 HA 0.22 0.08 0.61 -0.75 4.52 4.68 1br0A12 MET 30 HB2 0.19 0.08 0.08 -0.04 2.15 2.46 1br0A12 MET 30 HB3 0.36 0.02 0.04 -0.04 2.03 2.41 1br0A12 MET 30 HG2 0.10 -0.04 0.01 -0.04 2.63 2.65 1br0A12 MET 30 HG3 0.12 0.04 0.04 -0.04 2.56 2.71 1br0A12 MET 30 HE3 0.16 -0.03 0.05 -0.04 2.10 2.24 1br0A12 ASP 31 H 0.14 0.33 -0.17 -0.55 8.40 8.15 1br0A12 ASP 31 HA 0.18 0.01 0.48 -0.75 4.63 4.54 1br0A12 ASP 31 HB2 0.04 0.13 0.15 -0.04 2.71 2.99 1br0A12 ASP 31 HB3 0.05 -0.03 0.02 -0.04 2.70 2.69 1br0A12 GLU 32 H 0.09 0.33 -0.24 -0.55 8.60 8.24 1br0A12 GLU 32 HA 0.07 0.06 0.63 -0.75 4.29 4.29 1br0A12 GLU 32 HB2 0.05 -0.02 0.09 -0.04 2.09 2.16 1br0A12 GLU 32 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 1br0A12 GLU 32 HG2 0.07 0.09 0.24 -0.04 2.34 2.70 1br0A12 GLU 32 HG3 0.12 0.01 0.04 -0.04 2.34 2.47 1br0A12 PHE 33 H 0.23 0.36 -0.10 -0.55 8.34 8.29 1br0A12 PHE 33 HA -0.01 0.02 0.51 -0.75 4.62 4.38 1br0A12 PHE 33 HB2 -0.01 0.07 0.18 -0.04 3.15 3.35 1br0A12 PHE 33 HB3 -0.03 0.08 0.25 -0.04 3.06 3.32 1br0A12 PHE 33 HD2 -0.26 0.03 -0.00 -0.04 7.28 7.00 1br0A12 PHE 33 HE2 -0.20 -0.01 -0.01 -0.04 7.38 7.13 1br0A12 PHE 33 HZ -0.08 0.06 0.09 -0.04 7.32 7.34 1br0A12 PHE 34 H 0.28 0.60 -0.03 -0.55 8.34 8.65 1br0A12 PHE 34 HA -0.10 0.02 0.58 -0.75 4.62 4.37 1br0A12 PHE 34 HB2 0.05 0.09 0.11 -0.04 3.15 3.35 1br0A12 PHE 34 HB3 0.01 -0.00 0.00 -0.04 3.06 3.03 1br0A12 PHE 34 HD2 0.07 0.07 -0.03 -0.04 7.28 7.35 1br0A12 PHE 34 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.39 1br0A12 PHE 34 HZ 0.09 -0.03 -0.02 -0.04 7.32 7.32 1br0A12 GLU 35 H 0.13 0.34 -0.24 -0.55 8.60 8.27 1br0A12 GLU 35 HA 0.05 0.05 0.59 -0.75 4.29 4.23 1br0A12 GLU 35 HB2 0.05 0.08 0.21 -0.04 2.09 2.39 1br0A12 GLU 35 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1br0A12 GLU 35 HG2 0.07 0.07 0.08 -0.04 2.34 2.52 1br0A12 GLU 35 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1br0A12 GLN 36 H 0.01 0.54 -0.02 -0.55 8.47 8.46 1br0A12 GLN 36 HA 0.03 0.05 0.54 -0.75 4.36 4.23 1br0A12 GLN 36 HB2 0.03 -0.03 0.07 -0.04 2.15 2.17 1br0A12 GLN 36 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1br0A12 GLN 36 HG2 -0.01 0.16 0.20 -0.04 2.40 2.71 1br0A12 GLN 36 HG3 -0.06 -0.03 -0.00 -0.04 2.39 2.26 1br0A12 GLN 36 HE21 0.09 0.03 -0.25 -0.04 6.97 6.80 1br0A12 GLN 36 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.66 1br0A12 VAL 37 H -0.13 0.40 -0.10 -0.55 8.24 7.86 1br0A12 VAL 37 HA -0.06 0.00 0.45 -0.75 4.13 3.77 1br0A12 VAL 37 HB -0.12 -0.04 0.02 -0.04 2.12 1.94 1br0A12 VAL 37 HG13 -0.48 0.03 0.06 -0.04 0.97 0.54 1br0A12 VAL 37 HG23 -0.14 0.03 0.08 -0.04 0.95 0.88 1br0A12 GLU 38 H -0.01 0.30 -0.37 -0.55 8.60 7.97 1br0A12 GLU 38 HA -0.00 0.03 0.50 -0.75 4.29 4.06 1br0A12 GLU 38 HB2 0.01 0.19 0.10 -0.04 2.09 2.35 1br0A12 GLU 38 HB3 -0.00 -0.01 0.00 -0.04 1.99 1.94 1br0A12 GLU 38 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1br0A12 GLU 38 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1br0A12 GLU 39 H 0.02 0.33 -0.16 -0.55 8.60 8.24 1br0A12 GLU 39 HA -0.08 0.08 0.69 -0.75 4.29 4.23 1br0A12 GLU 39 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 1br0A12 GLU 39 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1br0A12 GLU 39 HG2 0.06 0.09 0.21 -0.04 2.34 2.66 1br0A12 GLU 39 HG3 0.18 0.02 -0.01 -0.04 2.34 2.48 1br0A12 ILE 40 H 0.08 0.31 -0.23 -0.55 8.25 7.85 1br0A12 ILE 40 HA 0.33 0.02 0.53 -0.75 4.18 4.30 1br0A12 ILE 40 HB 0.06 0.11 0.23 -0.04 1.89 2.25 1br0A12 ILE 40 HG12 0.11 -0.00 0.02 -0.04 1.49 1.58 1br0A12 ILE 40 HG13 0.13 0.02 -0.03 -0.04 1.21 1.30 1br0A12 ILE 40 HG23 0.16 -0.01 -0.04 -0.04 0.93 0.99 1br0A12 ILE 40 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 1br0A12 ARG 41 H 0.03 0.56 0.02 -0.55 8.46 8.52 1br0A12 ARG 41 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 1br0A12 ARG 41 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1br0A12 ARG 41 HB3 -0.00 0.02 0.13 -0.04 1.80 1.90 1br0A12 ARG 41 HG2 -0.01 0.06 0.18 -0.04 1.67 1.86 1br0A12 ARG 41 HG3 -0.03 0.04 -0.06 -0.04 1.67 1.59 1br0A12 ARG 41 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 1br0A12 ARG 41 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.23 1br0A12 GLY 42 H -0.04 0.15 -0.71 -0.55 8.43 7.29 1br0A12 GLY 42 HA2 -0.09 0.03 0.53 -0.51 4.01 3.97 1br0A12 GLY 42 HA3 -0.19 0.11 0.29 -0.51 4.01 3.72 1br0A12 PHE 43 H -0.09 0.48 0.06 -0.55 8.34 8.24 1br0A12 PHE 43 HA -0.01 0.03 0.52 -0.75 4.62 4.40 1br0A12 PHE 43 HB2 0.04 0.06 0.12 -0.04 3.15 3.33 1br0A12 PHE 43 HB3 0.03 -0.05 0.02 -0.04 3.06 3.02 1br0A12 PHE 43 HD2 0.02 -0.01 0.00 -0.04 7.28 7.24 1br0A12 PHE 43 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.28 1br0A12 PHE 43 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1br0A12 ILE 44 H 0.06 0.53 -0.20 -0.55 8.25 8.10 1br0A12 ILE 44 HA -0.16 0.04 0.50 -0.75 4.18 3.80 1br0A12 ILE 44 HB -0.11 0.05 0.06 -0.04 1.89 1.85 1br0A12 ILE 44 HG12 -0.40 -0.04 -0.09 -0.04 1.49 0.92 1br0A12 ILE 44 HG13 0.04 0.19 -0.17 -0.04 1.21 1.22 1br0A12 ILE 44 HG23 -0.40 -0.01 -0.10 -0.04 0.93 0.38 1br0A12 ILE 44 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1br0A12 ASP 45 H -0.05 0.58 -0.03 -0.55 8.40 8.35 1br0A12 ASP 45 HA -0.06 -0.03 0.51 -0.75 4.63 4.29 1br0A12 ASP 45 HB2 -0.05 0.16 0.26 -0.04 2.71 3.04 1br0A12 ASP 45 HB3 -0.05 -0.05 0.06 -0.04 2.70 2.63 1br0A12 LYS 46 H -0.03 0.44 -0.28 -0.55 8.42 7.99 1br0A12 LYS 46 HA -0.04 0.01 0.53 -0.75 4.32 4.07 1br0A12 LYS 46 HB2 -0.03 0.10 0.12 -0.04 1.87 2.02 1br0A12 LYS 46 HB3 0.03 0.13 0.08 -0.04 1.79 1.99 1br0A12 LYS 46 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1br0A12 LYS 46 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1br0A12 LYS 46 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1br0A12 LYS 46 HD3 -0.03 0.02 0.01 -0.04 1.68 1.65 1br0A12 LYS 46 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1br0A12 LYS 46 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1br0A12 ILE 47 H -0.05 0.41 -0.28 -0.55 8.25 7.78 1br0A12 ILE 47 HA -0.09 0.02 0.67 -0.75 4.18 4.03 1br0A12 ILE 47 HB -0.14 0.18 0.20 -0.04 1.89 2.10 1br0A12 ILE 47 HG12 -0.05 0.24 0.23 -0.04 1.49 1.87 1br0A12 ILE 47 HG13 -0.08 -0.07 0.07 -0.04 1.21 1.09 1br0A12 ILE 47 HG23 -0.13 -0.03 -0.03 -0.04 0.93 0.71 1br0A12 ILE 47 HD13 0.04 -0.03 0.00 -0.04 0.88 0.85 1br0A12 ALA 48 H -0.09 0.40 -0.00 -0.55 8.40 8.16 1br0A12 ALA 48 HA -0.10 0.02 0.46 -0.75 4.34 3.96 1br0A12 ALA 48 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1br0A12 GLU 49 H -0.06 0.40 -0.15 -0.55 8.60 8.24 1br0A12 GLU 49 HA -0.05 0.06 0.53 -0.75 4.29 4.07 1br0A12 GLU 49 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 1br0A12 GLU 49 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 1br0A12 GLU 49 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.26 1br0A12 GLU 49 HG3 -0.04 0.07 0.05 -0.04 2.34 2.38 1br0A12 ASN 50 H -0.07 0.32 -0.24 -0.55 8.53 7.99 1br0A12 ASN 50 HA -0.06 0.03 0.53 -0.75 4.76 4.50 1br0A12 ASN 50 HB2 -0.05 0.13 0.20 -0.04 2.88 3.12 1br0A12 ASN 50 HB3 -0.10 0.05 0.21 -0.04 2.79 2.91 1br0A12 ASN 50 HD21 -0.03 0.02 0.04 -0.04 7.03 7.01 1br0A12 ASN 50 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.68 1br0A12 VAL 51 H -0.15 0.63 -0.02 -0.55 8.24 8.15 1br0A12 VAL 51 HA -0.30 0.02 0.47 -0.75 4.13 3.57 1br0A12 VAL 51 HB -0.32 0.15 0.15 -0.04 2.12 2.06 1br0A12 VAL 51 HG13 -0.13 0.01 0.04 -0.04 0.97 0.85 1br0A12 VAL 51 HG23 -0.66 -0.01 0.05 -0.04 0.95 0.30 1br0A12 GLU 52 H -0.10 0.39 -0.05 -0.55 8.60 8.30 1br0A12 GLU 52 HA -0.04 0.02 0.52 -0.75 4.29 4.04 1br0A12 GLU 52 HB2 -0.05 0.15 0.16 -0.04 2.09 2.32 1br0A12 GLU 52 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1br0A12 GLU 52 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1br0A12 GLU 52 HG3 -0.05 0.03 0.12 -0.04 2.34 2.40 1br0A12 GLU 53 H -0.07 0.30 -0.40 -0.55 8.60 7.90 1br0A12 GLU 53 HA -0.03 0.03 0.60 -0.75 4.29 4.13 1br0A12 GLU 53 HB2 -0.05 0.23 0.21 -0.04 2.09 2.45 1br0A12 GLU 53 HB3 -0.05 0.10 0.17 -0.04 1.99 2.16 1br0A12 GLU 53 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1br0A12 GLU 53 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1br0A12 VAL 54 H -0.10 0.59 0.02 -0.55 8.24 8.21 1br0A12 VAL 54 HA -0.14 -0.02 0.53 -0.75 4.13 3.75 1br0A12 VAL 54 HB -0.15 0.20 0.18 -0.04 2.12 2.31 1br0A12 VAL 54 HG13 -0.71 -0.02 -0.06 -0.04 0.97 0.14 1br0A12 VAL 54 HG23 -0.11 0.04 0.03 -0.04 0.95 0.87 1br0A12 LYS 55 H -0.07 0.41 -0.30 -0.55 8.42 7.91 1br0A12 LYS 55 HA 0.04 0.01 0.42 -0.75 4.32 4.03 1br0A12 LYS 55 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 1br0A12 LYS 55 HB3 -0.00 0.20 0.12 -0.04 1.79 2.06 1br0A12 LYS 55 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1br0A12 LYS 55 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1br0A12 LYS 55 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1br0A12 LYS 55 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1br0A12 LYS 55 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1br0A12 LYS 55 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1br0A12 ARG 56 H -0.01 0.30 -0.29 -0.55 8.46 7.90 1br0A12 ARG 56 HA 0.03 0.07 0.71 -0.75 4.34 4.39 1br0A12 ARG 56 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1br0A12 ARG 56 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 1br0A12 ARG 56 HG2 -0.01 0.16 0.21 -0.04 1.67 1.99 1br0A12 ARG 56 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.57 1br0A12 ARG 56 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1br0A12 ARG 56 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 1br0A12 LYS 57 H 0.01 0.40 -0.05 -0.55 8.42 8.23 1br0A12 LYS 57 HA 0.05 0.04 0.54 -0.75 4.32 4.20 1br0A12 LYS 57 HB2 0.02 0.09 0.17 -0.04 1.87 2.10 1br0A12 LYS 57 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1br0A12 LYS 57 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 1br0A12 LYS 57 HG3 0.00 0.18 0.06 -0.04 1.46 1.66 1br0A12 LYS 57 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1br0A12 LYS 57 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1br0A12 LYS 57 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1br0A12 LYS 57 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1br0A12 HIS 58 H 0.14 0.59 0.03 -0.55 8.41 8.63 1br0A12 HIS 58 HA 0.19 0.04 0.35 -0.75 4.63 4.45 1br0A12 HIS 58 HB2 0.10 0.14 0.05 -0.04 3.26 3.51 1br0A12 HIS 58 HB3 0.18 0.03 -0.11 -0.04 3.20 3.26 1br0A12 HIS 58 HD2 -0.19 -0.04 -0.02 -0.04 6.97 6.68 1br0A12 HIS 58 HE1 0.03 -0.06 -0.19 -0.04 7.75 7.49 1br0A12 SER 59 H 0.15 0.20 -0.29 -0.55 8.46 7.97 1br0A12 SER 59 HA 0.07 0.15 0.55 -0.75 4.49 4.51 1br0A12 SER 59 HB2 0.04 0.01 0.03 -0.04 3.95 3.99 1br0A12 SER 59 HB3 0.07 0.04 0.07 -0.04 3.93 4.08 1br0A12 ALA 60 H 0.07 0.20 -0.05 -0.55 8.40 8.07 1br0A12 ALA 60 HA 0.03 0.09 0.59 -0.75 4.34 4.29 1br0A12 ALA 60 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1br0A12 ILE 61 H 0.11 0.27 -0.22 -0.55 8.25 7.86 1br0A12 ILE 61 HA 0.07 0.21 0.65 -0.75 4.18 4.36 1br0A12 ILE 61 HB 0.21 0.08 0.05 -0.04 1.89 2.19 1br0A12 ILE 61 HG12 0.07 -0.11 0.01 -0.04 1.49 1.42 1br0A12 ILE 61 HG13 0.08 -0.02 0.04 -0.04 1.21 1.28 1br0A12 ILE 61 HG23 0.16 -0.00 -0.05 -0.04 0.93 1.00 1br0A12 ILE 61 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 1br0A12 LEU 62 H 0.11 0.35 -0.21 -0.55 8.37 8.08 1br0A12 LEU 62 HA -0.23 0.10 0.54 -0.75 4.35 4.00 1br0A12 LEU 62 HB2 -0.18 0.10 0.21 -0.04 1.64 1.73 1br0A12 LEU 62 HB3 -0.05 0.00 0.16 -0.04 1.64 1.71 1br0A12 LEU 62 HG -0.14 -0.03 0.01 -0.04 1.64 1.45 1br0A12 LEU 62 HD13 -0.43 -0.03 0.13 -0.04 0.93 0.56 1br0A12 LEU 62 HD23 -0.08 -0.03 0.04 -0.04 0.89 0.77 1br0A12 ALA 63 H 0.01 0.02 -0.69 -0.55 8.40 7.19 1br0A12 ALA 63 HA -0.02 0.07 0.60 -0.75 4.34 4.24 1br0A12 ALA 63 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1br0A12 SER 64 H 0.02 0.41 -0.08 -0.55 8.46 8.26 1br0A12 SER 64 HA 0.00 0.17 0.69 -0.75 4.49 4.60 1br0A12 SER 64 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 1br0A12 SER 64 HB3 0.02 -0.03 -0.20 -0.04 3.93 3.67 1br0A12 PRO 65 HA 0.04 0.19 0.69 -0.51 4.44 4.86 1br0A12 PRO 65 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.20 1br0A12 PRO 65 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 1br0A12 PRO 65 HG2 -0.04 -0.04 0.00 -0.04 2.03 1.92 1br0A12 PRO 65 HG3 -0.08 0.19 -0.08 -0.04 2.03 2.03 1br0A12 PRO 65 HD2 -0.01 0.02 0.08 -0.04 3.68 3.72 1br0A12 PRO 65 HD3 -0.03 0.28 -0.67 -0.04 3.65 3.19 1br0A12 ASN 66 H 0.01 0.10 -0.44 -0.55 8.53 7.65 1br0A12 ASN 66 HA 0.02 0.14 0.60 -0.75 4.76 4.77 1br0A12 ASN 66 HB2 0.01 -0.02 0.15 -0.04 2.88 2.98 1br0A12 ASN 66 HB3 0.01 -0.01 0.10 -0.04 2.79 2.85 1br0A12 ASN 66 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 1br0A12 ASN 66 HD22 0.00 0.01 -0.06 -0.04 7.74 7.64 1br0A12 PRO 67 HA 0.02 0.17 0.59 -0.51 4.44 4.70 1br0A12 PRO 67 HB2 0.03 -0.19 0.19 -0.04 2.28 2.27 1br0A12 PRO 67 HB3 0.03 0.19 0.06 -0.04 2.02 2.26 1br0A12 PRO 67 HG2 0.04 -0.14 -0.00 -0.04 2.03 1.89 1br0A12 PRO 67 HG3 0.05 0.47 -0.03 -0.04 2.03 2.49 1br0A12 PRO 67 HD2 0.03 -0.00 -0.09 -0.04 3.68 3.57 1br0A12 PRO 67 HD3 0.04 0.32 -0.47 -0.04 3.65 3.50 1br0A12 ASP 68 H 0.02 0.11 0.15 -0.55 8.40 8.14 1br0A12 ASP 68 HA 0.01 0.19 0.71 -0.75 4.63 4.79 1br0A12 ASP 68 HB2 0.01 -0.00 0.14 -0.04 2.71 2.82 1br0A12 ASP 68 HB3 0.01 -0.07 0.10 -0.04 2.70 2.70 1br0A12 GLU 69 H 0.01 0.19 0.15 -0.55 8.60 8.40 1br0A12 GLU 69 HA 0.01 0.10 0.33 -0.75 4.29 3.98 1br0A12 GLU 69 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1br0A12 GLU 69 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1br0A12 GLU 69 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1br0A12 GLU 69 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1br0A12 LYS 70 H 0.01 0.02 -0.39 -0.55 8.42 7.51 1br0A12 LYS 70 HA 0.01 0.08 0.47 -0.75 4.32 4.13 1br0A12 LYS 70 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1br0A12 LYS 70 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.76 1br0A12 LYS 70 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 1br0A12 LYS 70 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1br0A12 LYS 70 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1br0A12 LYS 70 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1br0A12 LYS 70 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1br0A12 LYS 70 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1br0A12 THR 71 H 0.02 0.37 -0.16 -0.55 8.28 7.95 1br0A12 THR 71 HA 0.02 0.09 0.39 -0.75 4.39 4.14 1br0A12 THR 71 HB 0.04 0.10 -0.00 -0.04 4.32 4.42 1br0A12 THR 71 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1br0A12 LYS 72 H 0.02 0.21 -0.03 -0.55 8.42 8.07 1br0A12 LYS 72 HA 0.02 0.13 0.54 -0.75 4.32 4.25 1br0A12 LYS 72 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 1br0A12 LYS 72 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 1br0A12 LYS 72 HG2 0.05 -0.07 -0.04 -0.04 1.46 1.36 1br0A12 LYS 72 HG3 0.05 0.15 0.00 -0.04 1.46 1.62 1br0A12 LYS 72 HD2 0.07 -0.11 -0.01 -0.04 1.69 1.61 1br0A12 LYS 72 HD3 0.15 0.14 0.00 -0.04 1.68 1.92 1br0A12 LYS 72 HE2 0.07 -0.10 0.03 -0.04 2.99 2.94 1br0A12 LYS 72 HE3 0.18 -0.03 0.01 -0.04 2.99 3.12 1br0A12 GLU 73 H 0.01 0.20 -0.05 -0.55 8.60 8.22 1br0A12 GLU 73 HA 0.01 0.07 0.52 -0.75 4.29 4.14 1br0A12 GLU 73 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 1br0A12 GLU 73 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1br0A12 GLU 73 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1br0A12 GLU 73 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 1br0A12 GLU 74 H 0.01 0.17 -0.48 -0.55 8.60 7.75 1br0A12 GLU 74 HA 0.00 0.05 0.60 -0.75 4.29 4.18 1br0A12 GLU 74 HB2 0.00 0.21 0.09 -0.04 2.09 2.35 1br0A12 GLU 74 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 1br0A12 GLU 74 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 1br0A12 GLU 74 HG3 0.00 0.06 0.06 -0.04 2.34 2.43 1br0A12 LEU 75 H -0.01 0.36 -0.18 -0.55 8.37 8.00 1br0A12 LEU 75 HA -0.02 0.00 0.43 -0.75 4.35 4.01 1br0A12 LEU 75 HB2 -0.06 0.14 0.18 -0.04 1.64 1.86 1br0A12 LEU 75 HB3 -0.12 -0.02 0.05 -0.04 1.64 1.51 1br0A12 LEU 75 HG -0.02 0.15 0.12 -0.04 1.64 1.85 1br0A12 LEU 75 HD13 -0.36 0.01 -0.02 -0.04 0.93 0.52 1br0A12 LEU 75 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.82 1br0A12 GLU 76 H -0.01 0.29 -0.15 -0.55 8.60 8.18 1br0A12 GLU 76 HA 0.00 0.05 0.53 -0.75 4.29 4.12 1br0A12 GLU 76 HB2 0.00 0.09 0.02 -0.04 2.09 2.17 1br0A12 GLU 76 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1br0A12 GLU 76 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 1br0A12 GLU 76 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1br0A12 GLU 77 H 0.00 0.21 -0.49 -0.55 8.60 7.77 1br0A12 GLU 77 HA 0.01 0.06 0.58 -0.75 4.29 4.19 1br0A12 GLU 77 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 1br0A12 GLU 77 HB3 -0.00 0.19 0.19 -0.04 1.99 2.32 1br0A12 GLU 77 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 1br0A12 GLU 77 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 1br0A12 LEU 78 H -0.00 0.43 0.06 -0.55 8.37 8.31 1br0A12 LEU 78 HA -0.01 0.03 0.47 -0.75 4.35 4.09 1br0A12 LEU 78 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 1br0A12 LEU 78 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 1br0A12 LEU 78 HG -0.02 0.09 0.13 -0.04 1.64 1.80 1br0A12 LEU 78 HD13 -0.03 0.01 0.05 -0.04 0.93 0.93 1br0A12 LEU 78 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1br0A12 MET 79 H 0.03 0.45 -0.07 -0.55 8.47 8.33 1br0A12 MET 79 HA 0.16 0.05 0.67 -0.75 4.52 4.65 1br0A12 MET 79 HB2 0.03 0.12 0.13 -0.04 2.15 2.39 1br0A12 MET 79 HB3 0.04 0.00 0.01 -0.04 2.03 2.05 1br0A12 MET 79 HG2 0.09 -0.04 0.04 -0.04 2.63 2.68 1br0A12 MET 79 HG3 0.09 0.02 0.04 -0.04 2.56 2.66 1br0A12 MET 79 HE3 0.08 0.02 0.02 -0.04 2.10 2.18 1br0A12 SER 80 H 0.03 0.33 -0.18 -0.55 8.46 8.10 1br0A12 SER 80 HA 0.03 0.01 0.57 -0.75 4.49 4.35 1br0A12 SER 80 HB2 0.02 0.19 0.21 -0.04 3.95 4.33 1br0A12 SER 80 HB3 0.02 -0.07 0.11 -0.04 3.93 3.94 1br0A12 ASP 81 H 0.02 0.25 -0.40 -0.55 8.40 7.73 1br0A12 ASP 81 HA 0.02 0.06 0.67 -0.75 4.63 4.62 1br0A12 ASP 81 HB2 0.01 0.25 0.13 -0.04 2.71 3.06 1br0A12 ASP 81 HB3 -0.00 0.05 0.13 -0.04 2.70 2.84 1br0A12 ILE 82 H 0.03 0.46 0.01 -0.55 8.25 8.20 1br0A12 ILE 82 HA 0.01 0.01 0.57 -0.75 4.18 4.01 1br0A12 ILE 82 HB 0.09 0.11 0.19 -0.04 1.89 2.24 1br0A12 ILE 82 HG12 -0.17 -0.03 0.10 -0.04 1.49 1.35 1br0A12 ILE 82 HG13 -0.08 0.01 0.08 -0.04 1.21 1.18 1br0A12 ILE 82 HG23 -0.09 -0.01 -0.00 -0.04 0.93 0.78 1br0A12 ILE 82 HD13 -0.40 0.00 -0.09 -0.04 0.88 0.35 1br0A12 LYS 83 H 0.08 0.43 -0.17 -0.55 8.42 8.20 1br0A12 LYS 83 HA 0.07 0.02 0.48 -0.75 4.32 4.13 1br0A12 LYS 83 HB2 0.06 0.11 0.14 -0.04 1.87 2.14 1br0A12 LYS 83 HB3 0.04 0.02 0.17 -0.04 1.79 1.98 1br0A12 LYS 83 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.32 1br0A12 LYS 83 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1br0A12 LYS 83 HD2 0.02 0.01 -0.04 -0.04 1.69 1.65 1br0A12 LYS 83 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1br0A12 LYS 83 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1br0A12 LYS 83 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1br0A12 LYS 84 H 0.03 0.35 -0.28 -0.55 8.42 7.97 1br0A12 LYS 84 HA 0.00 0.03 0.43 -0.75 4.32 4.03 1br0A12 LYS 84 HB2 0.02 0.13 0.24 -0.04 1.87 2.21 1br0A12 LYS 84 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1br0A12 LYS 84 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1br0A12 LYS 84 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 1br0A12 LYS 84 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1br0A12 LYS 84 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1br0A12 LYS 84 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1br0A12 LYS 84 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1br0A12 THR 85 H 0.02 0.60 -0.04 -0.55 8.28 8.32 1br0A12 THR 85 HA -0.03 0.05 0.59 -0.75 4.39 4.25 1br0A12 THR 85 HB 0.05 0.03 0.17 -0.04 4.32 4.53 1br0A12 THR 85 HG23 0.18 -0.01 0.01 -0.04 1.22 1.35 1br0A12 ALA 86 H 0.05 0.50 0.02 -0.55 8.40 8.42 1br0A12 ALA 86 HA 0.20 -0.05 0.33 -0.75 4.34 4.07 1br0A12 ALA 86 HB3 0.15 0.01 0.13 -0.04 1.41 1.67 1br0A12 ASN 87 H 0.03 0.37 -0.39 -0.55 8.53 7.99 1br0A12 ASN 87 HA -0.02 -0.07 0.61 -0.75 4.76 4.52 1br0A12 ASN 87 HB2 -0.01 0.18 0.15 -0.04 2.88 3.16 1br0A12 ASN 87 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.70 1br0A12 ASN 87 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.95 1br0A12 ASN 87 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.65 1br0A12 LYS 88 H -0.06 0.45 -0.09 -0.55 8.42 8.17 1br0A12 LYS 88 HA -0.10 0.02 0.50 -0.75 4.32 3.99 1br0A12 LYS 88 HB2 -0.13 0.16 0.22 -0.04 1.87 2.08 1br0A12 LYS 88 HB3 -0.28 0.08 0.20 -0.04 1.79 1.74 1br0A12 LYS 88 HG2 -0.35 -0.04 -0.04 -0.04 1.46 1.00 1br0A12 LYS 88 HG3 -0.14 -0.03 0.07 -0.04 1.46 1.32 1br0A12 LYS 88 HD2 -0.11 0.03 0.02 -0.04 1.69 1.59 1br0A12 LYS 88 HD3 -0.43 -0.01 0.01 -0.04 1.68 1.21 1br0A12 LYS 88 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.81 1br0A12 LYS 88 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 1br0A12 VAL 89 H -0.10 0.42 -0.22 -0.55 8.24 7.78 1br0A12 VAL 89 HA -0.07 0.10 0.61 -0.75 4.13 4.01 1br0A12 VAL 89 HB -0.14 0.02 -0.01 -0.04 2.12 1.95 1br0A12 VAL 89 HG13 0.25 0.09 -0.08 -0.04 0.97 1.19 1br0A12 VAL 89 HG23 0.28 -0.01 -0.03 -0.04 0.95 1.15 1br0A12 ARG 90 H -0.04 0.71 0.16 -0.55 8.46 8.73 1br0A12 ARG 90 HA -0.67 -0.01 0.49 -0.75 4.34 3.40 1br0A12 ARG 90 HB2 -0.64 -0.06 0.12 -0.04 1.90 1.28 1br0A12 ARG 90 HB3 -0.39 0.10 0.21 -0.04 1.80 1.68 1br0A12 ARG 90 HG2 -0.09 0.03 0.18 -0.04 1.67 1.75 1br0A12 ARG 90 HG3 -0.14 -0.04 -0.07 -0.04 1.67 1.38 1br0A12 ARG 90 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.07 1br0A12 ARG 90 HD3 0.05 -0.01 -0.15 -0.04 3.22 3.06 1br0A12 SER 91 H -0.10 0.37 -0.08 -0.55 8.46 8.11 1br0A12 SER 91 HA -0.06 -0.02 0.50 -0.75 4.49 4.16 1br0A12 SER 91 HB2 -0.05 -0.00 0.15 -0.04 3.95 4.01 1br0A12 SER 91 HB3 -0.05 0.22 0.04 -0.04 3.93 4.10 1br0A12 LYS 92 H -0.07 0.22 -0.82 -0.55 8.42 7.20 1br0A12 LYS 92 HA -0.02 0.06 0.68 -0.75 4.32 4.29 1br0A12 LYS 92 HB2 -0.04 0.21 0.24 -0.04 1.87 2.23 1br0A12 LYS 92 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 1br0A12 LYS 92 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1br0A12 LYS 92 HG3 0.01 -0.08 0.07 -0.04 1.46 1.41 1br0A12 LYS 92 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1br0A12 LYS 92 HD3 -0.04 0.14 0.07 -0.04 1.68 1.80 1br0A12 LYS 92 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1br0A12 LYS 92 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1br0A12 LEU 93 H -0.06 0.37 -0.03 -0.55 8.37 8.10 1br0A12 LEU 93 HA 0.08 0.01 0.52 -0.75 4.35 4.21 1br0A12 LEU 93 HB2 -0.05 0.21 0.15 -0.04 1.64 1.91 1br0A12 LEU 93 HB3 0.22 -0.08 0.09 -0.04 1.64 1.83 1br0A12 LEU 93 HG -0.22 0.10 0.14 -0.04 1.64 1.62 1br0A12 LEU 93 HD13 -0.42 -0.00 0.03 -0.04 0.93 0.50 1br0A12 LEU 93 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.95 1br0A12 LYS 94 H -0.02 0.34 -0.24 -0.55 8.42 7.94 1br0A12 LYS 94 HA 0.02 -0.04 0.50 -0.75 4.32 4.05 1br0A12 LYS 94 HB2 -0.02 0.21 0.13 -0.04 1.87 2.15 1br0A12 LYS 94 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1br0A12 LYS 94 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1br0A12 LYS 94 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 1br0A12 LYS 94 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1br0A12 LYS 94 HD3 0.00 -0.08 0.01 -0.04 1.68 1.58 1br0A12 LYS 94 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1br0A12 LYS 94 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 1br0A12 SER 95 H -0.01 0.31 -0.44 -0.55 8.46 7.77 1br0A12 SER 95 HA -0.02 0.09 0.63 -0.75 4.49 4.44 1br0A12 SER 95 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1br0A12 SER 95 HB3 0.00 0.15 0.09 -0.04 3.93 4.13 1br0A12 ILE 96 H -0.05 0.28 -0.28 -0.55 8.25 7.64 1br0A12 ILE 96 HA -0.16 0.08 0.68 -0.75 4.18 4.03 1br0A12 ILE 96 HB -0.50 0.18 0.23 -0.04 1.89 1.77 1br0A12 ILE 96 HG12 0.01 0.16 0.15 -0.04 1.49 1.77 1br0A12 ILE 96 HG13 0.12 -0.03 0.06 -0.04 1.21 1.32 1br0A12 ILE 96 HG23 -0.37 -0.03 -0.01 -0.04 0.93 0.48 1br0A12 ILE 96 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.98 1br0A12 GLU 97 H -0.08 0.60 0.15 -0.55 8.60 8.71 1br0A12 GLU 97 HA 0.09 -0.01 0.50 -0.75 4.29 4.13 1br0A12 GLU 97 HB2 0.20 0.07 0.04 -0.04 2.09 2.35 1br0A12 GLU 97 HB3 0.05 0.09 0.05 -0.04 1.99 2.14 1br0A12 GLU 97 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.34 1br0A12 GLU 97 HG3 0.18 -0.02 0.02 -0.04 2.34 2.47 1br0A12 GLN 98 H -0.02 0.47 -0.23 -0.55 8.47 8.13 1br0A12 GLN 98 HA -0.01 0.06 0.47 -0.75 4.36 4.12 1br0A12 GLN 98 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 1br0A12 GLN 98 HB3 -0.02 -0.01 -0.04 -0.04 2.02 1.90 1br0A12 GLN 98 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1br0A12 GLN 98 HG3 -0.01 0.03 0.06 -0.04 2.39 2.44 1br0A12 GLN 98 HE21 -0.01 0.19 -0.69 -0.04 6.97 6.41 1br0A12 GLN 98 HE22 -0.01 -0.03 -0.13 -0.04 7.69 7.48 1br0A12 SER 99 H -0.07 0.23 -0.45 -0.55 8.46 7.63 1br0A12 SER 99 HA -0.05 0.12 0.62 -0.75 4.49 4.43 1br0A12 SER 99 HB2 -0.09 0.11 0.13 -0.04 3.95 4.07 1br0A12 SER 99 HB3 -0.11 0.04 0.06 -0.04 3.93 3.87 1br0A12 ILE 100 H -0.05 0.33 -0.14 -0.55 8.25 7.84 1br0A12 ILE 100 HA -0.03 -0.17 0.80 -0.75 4.18 4.03 1br0A12 ILE 100 HB 0.02 0.10 0.09 -0.04 1.89 2.06 1br0A12 ILE 100 HG12 -0.07 -0.04 -0.03 -0.04 1.49 1.31 1br0A12 ILE 100 HG13 -0.10 0.21 0.04 -0.04 1.21 1.31 1br0A12 ILE 100 HG23 0.01 -0.02 0.08 -0.04 0.93 0.96 1br0A12 ILE 100 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 1br0A12 GLU 101 H -0.00 0.53 0.04 -0.55 8.60 8.62 1br0A12 GLU 101 HA -0.00 0.07 0.55 -0.75 4.29 4.16 1br0A12 GLU 101 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 1br0A12 GLU 101 HB3 -0.01 0.06 0.07 -0.04 1.99 2.07 1br0A12 GLU 101 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1br0A12 GLU 101 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1br0A12 GLN 102 H -0.02 -0.08 -0.85 -0.55 8.47 6.97 1br0A12 GLN 102 HA -0.02 0.09 0.51 -0.75 4.36 4.19 1br0A12 GLN 102 HB2 -0.03 0.06 0.09 -0.04 2.15 2.23 1br0A12 GLN 102 HB3 -0.04 0.10 0.00 -0.04 2.02 2.05 1br0A12 GLN 102 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.28 1br0A12 GLN 102 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 1br0A12 GLN 102 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1br0A12 GLN 102 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.61 1br0A12 GLU 103 H -0.02 -0.06 -0.53 -0.55 8.60 7.44 1br0A12 GLU 103 HA -0.01 -0.01 0.48 -0.75 4.29 3.99 1br0A12 GLU 103 HB2 -0.01 0.10 -0.05 -0.04 2.09 2.09 1br0A12 GLU 103 HB3 -0.01 0.16 -0.20 -0.04 1.99 1.90 1br0A12 GLU 103 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.32 1br0A12 GLU 103 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.22 1br0A12 GLU 104 H -0.02 0.21 0.21 -0.55 8.60 8.46 1br0A12 GLU 104 HA -0.03 0.26 0.61 -0.75 4.29 4.37 1br0A12 GLU 104 HB2 -0.05 0.05 0.11 -0.04 2.09 2.16 1br0A12 GLU 104 HB3 -0.04 0.17 0.12 -0.04 1.99 2.20 1br0A12 GLU 104 HG2 -0.04 -0.09 0.16 -0.04 2.34 2.32 1br0A12 GLU 104 HG3 -0.05 -0.02 -0.04 -0.04 2.34 2.19 1br0A12 GLY 105 H -0.02 0.10 0.17 -0.55 8.43 8.13 1br0A12 GLY 105 HA2 -0.01 0.08 0.50 -0.51 4.01 4.07 1br0A12 GLY 105 HA3 -0.01 0.08 0.31 -0.51 4.01 3.89 1br0A12 LEU 106 H -0.01 -0.00 -1.04 -0.55 8.37 6.77 1br0A12 LEU 106 HA -0.01 0.05 0.27 -0.75 4.35 3.91 1br0A12 LEU 106 HB2 -0.01 0.13 -0.36 -0.04 1.64 1.36 1br0A12 LEU 106 HB3 -0.01 0.04 -0.33 -0.04 1.64 1.30 1br0A12 LEU 106 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 1br0A12 LEU 106 HD13 -0.01 0.01 0.11 -0.04 0.93 1.00 1br0A12 LEU 106 HD23 -0.01 0.05 0.02 -0.04 0.89 0.91 1br0A12 ASN 107 H -0.01 -0.01 -0.81 -0.55 8.53 7.16 1br0A12 ASN 107 HA -0.01 -0.07 0.29 -0.75 4.76 4.22 1br0A12 ASN 107 HB2 -0.00 0.11 0.25 -0.04 2.88 3.20 1br0A12 ASN 107 HB3 -0.01 0.07 0.30 -0.04 2.79 3.11 1br0A12 ASN 107 HD21 -0.00 0.03 0.04 -0.04 7.03 7.05 1br0A12 ASN 107 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1br0A12 ARG 108 H -0.01 0.10 0.10 -0.55 8.46 8.10 1br0A12 ARG 108 HA -0.01 0.23 0.68 -0.75 4.34 4.49 1br0A12 ARG 108 HB2 -0.02 0.06 0.02 -0.04 1.90 1.92 1br0A12 ARG 108 HB3 -0.02 0.02 0.08 -0.04 1.80 1.84 1br0A12 ARG 108 HG2 -0.02 0.09 -0.14 -0.04 1.67 1.56 1br0A12 ARG 108 HG3 -0.01 -0.22 -0.46 -0.04 1.67 0.93 1br0A12 ARG 108 HD2 -0.02 0.14 -0.03 -0.04 3.22 3.28 1br0A12 ARG 108 HD3 -0.03 0.01 0.07 -0.04 3.22 3.23 1br0A12 SER 109 H -0.01 -0.04 0.12 -0.55 8.46 7.98 1br0A12 SER 109 HA -0.01 -0.03 0.37 -0.75 4.49 4.07 1br0A12 SER 109 HB2 -0.01 0.14 0.05 -0.04 3.95 4.09 1br0A12 SER 109 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 1br0A12 SER 110 H -0.01 0.13 0.15 -0.55 8.46 8.18 1br0A12 SER 110 HA -0.01 0.11 0.48 -0.75 4.49 4.32 1br0A12 SER 110 HB2 -0.02 -0.08 -0.04 -0.04 3.95 3.77 1br0A12 SER 110 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 1br0A12 ALA 111 H -0.00 0.22 0.17 -0.55 8.40 8.24 1br0A12 ALA 111 HA 0.00 0.07 0.76 -0.75 4.34 4.42 1br0A12 ALA 111 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1br0A12 ASP 112 HA 0.03 0.07 0.41 -0.75 4.63 4.39 1br0A12 ASP 112 HB2 0.01 0.01 -0.10 -0.04 2.71 2.60 1br0A12 ASP 112 HB3 -0.01 0.18 0.15 -0.04 2.70 2.97 1br0A12 LEU 113 H -0.02 0.47 -1.35 -0.55 8.37 6.92 1br0A12 LEU 113 HA -0.10 0.09 0.48 -0.75 4.35 4.07 1br0A12 LEU 113 HB2 -0.05 0.08 0.02 -0.04 1.64 1.64 1br0A12 LEU 113 HB3 -0.03 0.11 -0.15 -0.04 1.64 1.52 1br0A12 LEU 113 HG -0.06 -0.04 -0.06 -0.04 1.64 1.44 1br0A12 LEU 113 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1br0A12 LEU 113 HD23 -0.03 -0.03 -0.31 -0.04 0.89 0.48 1br0A12 ARG 114 H -0.01 0.01 -0.36 -0.55 8.46 7.55 1br0A12 ARG 114 HA 0.00 0.14 0.47 -0.75 4.34 4.20 1br0A12 ARG 114 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1br0A12 ARG 114 HB3 0.01 0.07 0.05 -0.04 1.80 1.89 1br0A12 ARG 114 HG2 -0.01 -0.06 -0.09 -0.04 1.67 1.47 1br0A12 ARG 114 HG3 -0.00 0.22 0.16 -0.04 1.67 2.01 1br0A12 ARG 114 HD2 -0.00 0.04 0.07 -0.04 3.22 3.29 1br0A12 ARG 114 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1br0A12 ILE 115 H 0.01 -0.03 -0.19 -0.55 8.25 7.49 1br0A12 ILE 115 HA 0.06 0.11 0.48 -0.75 4.18 4.08 1br0A12 ILE 115 HB 0.05 0.06 0.08 -0.04 1.89 2.04 1br0A12 ILE 115 HG12 0.09 0.05 0.05 -0.04 1.49 1.64 1br0A12 ILE 115 HG13 0.06 -0.06 0.04 -0.04 1.21 1.20 1br0A12 ILE 115 HG23 0.18 0.02 -0.07 -0.04 0.93 1.03 1br0A12 ILE 115 HD13 0.07 0.02 0.08 -0.04 0.88 1.02 1br0A12 ARG 116 H -0.05 0.18 -0.38 -0.55 8.46 7.66 1br0A12 ARG 116 HA 0.06 0.06 0.44 -0.75 4.34 4.14 1br0A12 ARG 116 HB2 -0.23 0.13 0.08 -0.04 1.90 1.85 1br0A12 ARG 116 HB3 -0.50 0.01 0.03 -0.04 1.80 1.31 1br0A12 ARG 116 HG2 -1.19 -0.04 0.05 -0.04 1.67 0.45 1br0A12 ARG 116 HG3 -0.32 0.22 0.14 -0.04 1.67 1.67 1br0A12 ARG 116 HD2 -0.66 0.00 0.02 -0.04 3.22 2.54 1br0A12 ARG 116 HD3 -0.50 -0.03 -0.01 -0.04 3.22 2.64 1br0A12 LYS 117 H -0.01 0.28 -0.24 -0.55 8.42 7.90 1br0A12 LYS 117 HA 0.12 0.02 0.51 -0.75 4.32 4.22 1br0A12 LYS 117 HB2 0.02 0.08 0.15 -0.04 1.87 2.09 1br0A12 LYS 117 HB3 0.04 0.03 -0.00 -0.04 1.79 1.82 1br0A12 LYS 117 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 1br0A12 LYS 117 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 1br0A12 LYS 117 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 1br0A12 LYS 117 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1br0A12 LYS 117 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 1br0A12 LYS 117 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1br0A12 THR 118 H 0.06 0.28 -0.34 -0.55 8.28 7.74 1br0A12 THR 118 HA 0.05 0.06 0.51 -0.75 4.39 4.25 1br0A12 THR 118 HB 0.07 0.14 0.22 -0.04 4.32 4.70 1br0A12 THR 118 HG23 0.05 -0.01 -0.00 -0.04 1.22 1.22 1br0A12 GLN 119 H 0.11 0.37 -0.09 -0.55 8.47 8.31 1br0A12 GLN 119 HA 0.05 0.08 0.71 -0.75 4.36 4.46 1br0A12 GLN 119 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1br0A12 GLN 119 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 1br0A12 GLN 119 HG2 0.19 0.12 0.13 -0.04 2.40 2.80 1br0A12 GLN 119 HG3 0.07 0.01 -0.00 -0.04 2.39 2.43 1br0A12 GLN 119 HE21 -0.03 0.04 -0.09 -0.04 6.97 6.85 1br0A12 GLN 119 HE22 -0.84 -0.01 -0.05 -0.04 7.69 6.76 1br0A12 HIS 120 H 0.24 0.58 0.04 -0.55 8.41 8.71 1br0A12 HIS 120 HA 0.07 0.01 0.57 -0.75 4.63 4.53 1br0A12 HIS 120 HB2 0.16 0.06 0.13 -0.04 3.26 3.58 1br0A12 HIS 120 HB3 0.07 0.05 0.13 -0.04 3.20 3.40 1br0A12 HIS 120 HD2 0.04 -0.03 0.10 -0.04 6.97 7.04 1br0A12 HIS 120 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.62 1br0A12 SER 121 H 0.07 0.36 -0.27 -0.55 8.46 8.08 1br0A12 SER 121 HA -0.09 0.05 0.62 -0.75 4.49 4.32 1br0A12 SER 121 HB2 0.02 0.13 0.13 -0.04 3.95 4.19 1br0A12 SER 121 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1br0A12 THR 122 H 0.03 0.28 -0.16 -0.55 8.28 7.88 1br0A12 THR 122 HA 0.02 0.07 0.59 -0.75 4.39 4.31 1br0A12 THR 122 HB 0.03 0.05 0.18 -0.04 4.32 4.54 1br0A12 THR 122 HG23 0.02 -0.00 0.01 -0.04 1.22 1.20 1br0A12 LEU 123 H 0.05 0.56 -0.06 -0.55 8.37 8.38 1br0A12 LEU 123 HA 0.07 0.03 0.50 -0.75 4.35 4.20 1br0A12 LEU 123 HB2 0.10 0.05 0.23 -0.04 1.64 1.97 1br0A12 LEU 123 HB3 0.15 -0.03 0.04 -0.04 1.64 1.75 1br0A12 LEU 123 HG 0.03 0.04 0.09 -0.04 1.64 1.76 1br0A12 LEU 123 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1br0A12 LEU 123 HD23 0.03 -0.02 0.02 -0.04 0.89 0.89 1br0A12 SER 124 H -0.00 0.47 -0.16 -0.55 8.46 8.22 1br0A12 SER 124 HA 0.10 -0.00 0.43 -0.75 4.49 4.26 1br0A12 SER 124 HB2 -0.28 0.05 0.17 -0.04 3.95 3.85 1br0A12 SER 124 HB3 -0.15 0.08 0.20 -0.04 3.93 4.02 1br0A12 ARG 125 H 0.02 0.39 -0.30 -0.55 8.46 8.01 1br0A12 ARG 125 HA 0.02 -0.03 0.48 -0.75 4.34 4.06 1br0A12 ARG 125 HB2 0.01 0.16 0.20 -0.04 1.90 2.23 1br0A12 ARG 125 HB3 0.02 0.10 0.21 -0.04 1.80 2.09 1br0A12 ARG 125 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1br0A12 ARG 125 HG3 0.01 -0.05 0.06 -0.04 1.67 1.66 1br0A12 ARG 125 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1br0A12 ARG 125 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1br0A12 LYS 126 H 0.04 0.43 -0.24 -0.55 8.42 8.10 1br0A12 LYS 126 HA -0.02 0.03 0.55 -0.75 4.32 4.13 1br0A12 LYS 126 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 1br0A12 LYS 126 HB3 -0.05 0.13 0.13 -0.04 1.79 1.96 1br0A12 LYS 126 HG2 -0.14 -0.03 -0.04 -0.04 1.46 1.21 1br0A12 LYS 126 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.40 1br0A12 LYS 126 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1br0A12 LYS 126 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 1br0A12 LYS 126 HE2 -0.10 -0.03 -0.08 -0.04 2.99 2.74 1br0A12 LYS 126 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1br0A12 PHE 127 H 0.21 0.36 -0.20 -0.55 8.34 8.16 1br0A12 PHE 127 HA 0.00 0.03 0.66 -0.75 4.62 4.55 1br0A12 PHE 127 HB2 -0.01 0.17 0.22 -0.04 3.15 3.49 1br0A12 PHE 127 HB3 0.00 -0.05 0.05 -0.04 3.06 3.02 1br0A12 PHE 127 HD2 0.00 0.10 0.00 -0.04 7.28 7.35 1br0A12 PHE 127 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1br0A12 PHE 127 HZ 0.02 -0.06 -0.15 -0.04 7.32 7.08 1br0A12 VAL 128 H 0.11 0.56 0.05 -0.55 8.24 8.41 1br0A12 VAL 128 HA 0.07 -0.04 0.69 -0.75 4.13 4.09 1br0A12 VAL 128 HB 0.03 0.10 0.08 -0.04 2.12 2.29 1br0A12 VAL 128 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 1br0A12 VAL 128 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 1br0A12 GLU 129 H 0.03 0.55 -0.07 -0.55 8.60 8.57 1br0A12 GLU 129 HA 0.02 0.05 0.50 -0.75 4.29 4.11 1br0A12 GLU 129 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 1br0A12 GLU 129 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.05 1br0A12 GLU 129 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 1br0A12 GLU 129 HG3 0.01 0.15 0.07 -0.04 2.34 2.53 1br0A12 VAL 130 H 0.03 0.06 -0.83 -0.55 8.24 6.95 1br0A12 VAL 130 HA 0.01 0.12 0.77 -0.75 4.13 4.28 1br0A12 VAL 130 HB -0.07 0.07 0.07 -0.04 2.12 2.15 1br0A12 VAL 130 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 1br0A12 VAL 130 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 1br0A12 MET 131 H 0.09 0.69 0.26 -0.55 8.47 8.96 1br0A12 MET 131 HA 0.17 0.07 0.71 -0.75 4.52 4.71 1br0A12 MET 131 HB2 0.13 0.16 0.21 -0.04 2.15 2.61 1br0A12 MET 131 HB3 0.11 0.00 0.03 -0.04 2.03 2.13 1br0A12 MET 131 HG2 0.21 -0.01 0.05 -0.04 2.63 2.84 1br0A12 MET 131 HG3 0.16 -0.00 0.05 -0.04 2.56 2.72 1br0A12 MET 131 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 1br0A12 SER 132 H 0.07 0.26 0.10 -0.55 8.46 8.34 1br0A12 SER 132 HA 0.05 0.09 0.59 -0.75 4.49 4.46 1br0A12 SER 132 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1br0A12 SER 132 HB3 0.04 0.25 0.11 -0.04 3.93 4.30 1br0A12 GLU 133 H 0.07 0.02 -0.54 -0.55 8.60 7.60 1br0A12 GLU 133 HA 0.05 0.11 0.62 -0.75 4.29 4.31 1br0A12 GLU 133 HB2 0.03 0.04 -0.05 -0.04 2.09 2.07 1br0A12 GLU 133 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 1br0A12 GLU 133 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.21 1br0A12 GLU 133 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 1br0A12 TYR 134 H 0.16 0.66 -0.03 -0.55 8.29 8.53 1br0A12 TYR 134 HA 0.02 0.01 0.53 -0.75 4.56 4.36 1br0A12 TYR 134 HB2 0.00 0.09 0.20 -0.04 3.06 3.32 1br0A12 TYR 134 HB3 0.02 0.10 0.21 -0.04 2.98 3.27 1br0A12 TYR 134 HD2 0.01 -0.00 0.06 -0.04 7.15 7.18 1br0A12 TYR 134 HE2 -0.05 0.01 0.01 -0.04 6.85 6.78 1br0A12 ASN 135 H 0.09 0.23 -0.51 -0.55 8.53 7.79 1br0A12 ASN 135 HA -0.06 0.01 0.44 -0.75 4.76 4.39 1br0A12 ASN 135 HB2 0.02 0.12 0.16 -0.04 2.88 3.14 1br0A12 ASN 135 HB3 0.03 0.23 0.04 -0.04 2.79 3.04 1br0A12 ASN 135 HD21 0.01 0.05 -0.18 -0.04 7.03 6.88 1br0A12 ASN 135 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1br0A12 ALA 136 H 0.04 0.30 -0.38 -0.55 8.40 7.81 1br0A12 ALA 136 HA 0.02 0.06 0.57 -0.75 4.34 4.24 1br0A12 ALA 136 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 1br0A12 THR 137 H 0.08 0.22 -0.21 -0.55 8.28 7.83 1br0A12 THR 137 HA 0.15 0.10 0.54 -0.75 4.39 4.42 1br0A12 THR 137 HB 0.27 0.03 0.19 -0.04 4.32 4.77 1br0A12 THR 137 HG23 0.18 0.01 -0.10 -0.04 1.22 1.26 1br0A12 GLN 138 H -0.09 0.66 0.09 -0.55 8.47 8.59 1br0A12 GLN 138 HA 0.13 0.04 0.43 -0.75 4.36 4.21 1br0A12 GLN 138 HB2 -0.85 -0.02 0.09 -0.04 2.15 1.33 1br0A12 GLN 138 HB3 -0.34 0.06 0.06 -0.04 2.02 1.76 1br0A12 GLN 138 HG2 -0.12 0.03 -0.11 -0.04 2.40 2.17 1br0A12 GLN 138 HG3 -0.15 -0.03 0.03 -0.04 2.39 2.20 1br0A12 GLN 138 HE21 -0.12 0.03 -0.07 -0.04 6.97 6.77 1br0A12 GLN 138 HE22 -0.11 -0.02 -0.04 -0.04 7.69 7.48 1br0A12 SER 139 H -0.02 0.26 -0.33 -0.55 8.46 7.83 1br0A12 SER 139 HA -0.00 0.09 0.70 -0.75 4.49 4.52 1br0A12 SER 139 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 1br0A12 SER 139 HB3 -0.00 0.14 0.18 -0.04 3.93 4.21 1br0A12 ASP 140 H 0.03 0.29 -0.23 -0.55 8.40 7.95 1br0A12 ASP 140 HA -0.01 -0.09 0.37 -0.75 4.63 4.15 1br0A12 ASP 140 HB2 0.03 0.10 0.23 -0.04 2.71 3.03 1br0A12 ASP 140 HB3 0.06 0.06 0.16 -0.04 2.70 2.95 1br0A12 TYR 141 H 0.06 0.26 -0.45 -0.55 8.29 7.62 1br0A12 TYR 141 HA -0.18 0.12 0.64 -0.75 4.56 4.39 1br0A12 TYR 141 HB2 -0.68 0.02 0.07 -0.04 3.06 2.43 1br0A12 TYR 141 HB3 -0.24 0.06 0.03 -0.04 2.98 2.79 1br0A12 TYR 141 HD2 -0.41 0.00 -0.08 -0.04 7.15 6.62 1br0A12 TYR 141 HE2 -0.07 -0.04 -0.08 -0.04 6.85 6.61 1br0A12 ARG 142 H 0.02 0.27 -0.08 -0.55 8.46 8.11 1br0A12 ARG 142 HA -0.07 0.17 0.65 -0.75 4.34 4.33 1br0A12 ARG 142 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 1br0A12 ARG 142 HB3 0.13 -0.01 -0.11 -0.04 1.80 1.77 1br0A12 ARG 142 HG2 0.06 0.19 0.16 -0.04 1.67 2.04 1br0A12 ARG 142 HG3 0.02 0.01 0.00 -0.04 1.67 1.66 1br0A12 ARG 142 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 1br0A12 ARG 142 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 1br0A12 GLU 143 H -0.04 0.09 0.00 -0.55 8.60 8.10 1br0A12 GLU 143 HA -0.02 0.12 0.71 -0.75 4.29 4.35 1br0A12 GLU 143 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.03 1br0A12 GLU 143 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1br0A12 GLU 143 HG2 -0.02 0.12 -0.17 -0.04 2.34 2.23 1br0A12 GLU 143 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1br0A12 ARG 144 H -0.05 0.04 0.02 -0.55 8.46 7.92 1br0A12 ARG 144 HA -0.04 0.07 0.48 -0.75 4.34 4.09 1br0A12 ARG 144 HB2 -0.03 -0.08 0.08 -0.04 1.90 1.82 1br0A12 ARG 144 HB3 -0.06 0.06 0.14 -0.04 1.80 1.90 1br0A12 ARG 144 HG2 -0.07 0.13 -0.06 -0.04 1.67 1.63 1br0A12 ARG 144 HG3 -0.04 0.12 -0.04 -0.04 1.67 1.67 1br0A12 ARG 144 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.15 1br0A12 ARG 144 HD3 -0.03 -0.09 0.02 -0.04 3.22 3.09 1br0A12 SER 145 H -0.12 -0.11 -0.27 -0.55 8.46 7.42 1br0A12 SER 145 HA -0.25 0.19 0.32 -0.75 4.49 4.00 1br0A12 SER 145 HB2 -0.13 -0.05 0.17 -0.04 3.95 3.91 1br0A12 SER 145 HB3 -0.11 -0.11 -0.04 -0.04 3.93 3.63 1br0A12 LYS 146 HA -0.07 -0.04 0.05 -0.75 4.32 3.51 1br0A12 LYS 146 HB2 -0.05 -0.09 0.08 -0.04 1.87 1.77 1br0A12 LYS 146 HB3 -0.08 0.08 0.04 -0.04 1.79 1.78 1br0A12 LYS 146 HG2 -0.10 0.00 -0.20 -0.04 1.46 1.12 1br0A12 LYS 146 HG3 -0.06 0.10 0.20 -0.04 1.46 1.66 1br0A12 LYS 146 HD2 -0.04 0.11 0.18 -0.04 1.69 1.89 1br0A12 LYS 146 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.57 1br0A12 LYS 146 HE2 -0.02 -0.02 0.08 -0.04 2.99 2.99 1br0A12 LYS 146 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.94