============================================================================= 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. HIS 9 0.900 52.650 6.601 12.283 -99.200 -91.000 TYR 12 0.840 57.154 -1.812 14.715 -99.200 -91.000 PHE 21 1.000 47.289 -14.605 20.974 -99.200 -91.000 TYR 27 0.840 46.314 -19.009 14.301 -99.200 -91.000 PHE 32 1.000 51.119 -9.036 3.494 -99.200 -91.000 HIS 35 0.900 58.374 -4.924 8.096 -99.200 -91.000 TYR 42 0.840 44.843 5.810 7.594 -99.200 -91.000 PHE 45 1.000 52.745 0.052 5.693 -99.200 -91.000 TYR 90 0.840 27.891 -8.620 21.200 -99.200 -91.000 HIS 98 0.900 24.901 -11.782 13.817 -99.200 -91.000 TRP 123 1.040 38.044 -11.535 13.724 -99.200 -91.000 TRP6 123 1.020 39.749 -11.958 12.110 -99.200 -91.000 PHE 128 1.000 28.637 -16.089 7.157 -99.200 -91.000 HIS 133 0.900 23.344 -13.968 10.669 -99.200 -91.000 TYR 147 0.840 28.452 3.137 -5.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3heeB1 MET 1 HA 0.06 -0.05 0.16 -0.75 4.52 3.94 3heeB1 MET 1 HB2 0.09 -0.06 0.10 -0.04 2.15 2.24 3heeB1 MET 1 HB3 0.06 0.01 0.07 -0.04 2.03 2.12 3heeB1 MET 1 HG2 0.18 0.01 0.01 -0.04 2.63 2.79 3heeB1 MET 1 HG3 0.30 -0.04 -0.12 -0.04 2.56 2.65 3heeB1 MET 1 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 3heeB1 LYS 2 H 0.09 0.10 0.17 -0.55 8.42 8.22 3heeB1 LYS 2 HA 0.11 0.29 0.94 -0.75 4.32 4.91 3heeB1 LYS 2 HB2 0.08 -0.04 0.20 -0.04 1.87 2.07 3heeB1 LYS 2 HB3 0.10 -0.02 0.06 -0.04 1.79 1.89 3heeB1 LYS 2 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.45 3heeB1 LYS 2 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 3heeB1 LYS 2 HD2 0.04 -0.08 0.01 -0.04 1.69 1.63 3heeB1 LYS 2 HD3 0.06 0.12 0.06 -0.04 1.68 1.88 3heeB1 LYS 2 HE2 0.08 0.04 0.05 -0.04 2.99 3.12 3heeB1 LYS 2 HE3 0.05 -0.12 -0.04 -0.04 2.99 2.83 3heeB1 ILE 3 H 0.13 0.72 0.29 -0.55 8.25 8.85 3heeB1 ILE 3 HA 0.13 0.29 0.87 -0.75 4.18 4.71 3heeB1 ILE 3 HB 0.07 -0.06 0.04 -0.04 1.89 1.90 3heeB1 ILE 3 HG12 0.10 0.10 -0.22 -0.04 1.49 1.42 3heeB1 ILE 3 HG13 -0.19 -0.05 -0.16 -0.04 1.21 0.77 3heeB1 ILE 3 HG23 0.09 -0.02 -0.28 -0.04 0.93 0.68 3heeB1 ILE 3 HD13 0.11 0.02 -0.37 -0.04 0.88 0.60 3heeB1 GLY 4 H 0.16 0.60 0.36 -0.55 8.43 9.01 3heeB1 GLY 4 HA2 0.28 0.19 1.00 -0.51 4.01 4.97 3heeB1 GLY 4 HA3 0.35 -0.01 0.38 -0.51 4.01 4.22 3heeB1 ILE 5 H 0.25 0.68 0.46 -0.55 8.25 9.09 3heeB1 ILE 5 HA 0.08 0.39 1.03 -0.75 4.18 4.93 3heeB1 ILE 5 HB 0.06 0.05 -0.24 -0.04 1.89 1.73 3heeB1 ILE 5 HG12 0.00 -0.10 -0.07 -0.04 1.49 1.29 3heeB1 ILE 5 HG13 -0.01 0.16 0.08 -0.04 1.21 1.40 3heeB1 ILE 5 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.82 3heeB1 ILE 5 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.68 3heeB1 GLY 6 H 0.04 0.48 0.39 -0.55 8.43 8.80 3heeB1 GLY 6 HA2 0.10 0.29 0.71 -0.51 4.01 4.61 3heeB1 GLY 6 HA3 0.16 0.04 0.27 -0.51 4.01 3.98 3heeB1 SER 7 H -0.12 0.65 0.52 -0.55 8.46 8.96 3heeB1 SER 7 HA -0.00 0.07 0.60 -0.75 4.49 4.40 3heeB1 SER 7 HB2 -0.06 -0.05 0.12 -0.04 3.95 3.92 3heeB1 SER 7 HB3 -0.05 0.07 -0.35 -0.04 3.93 3.56 3heeB1 ASP 8 H -0.02 0.14 0.26 -0.55 8.40 8.23 3heeB1 ASP 8 HA -0.17 0.29 0.75 -0.75 4.63 4.75 3heeB1 ASP 8 HB2 0.13 0.07 0.10 -0.04 2.71 2.97 3heeB1 ASP 8 HB3 0.20 0.01 0.04 -0.04 2.70 2.90 3heeB1 HIS 9 H 0.17 0.15 0.15 -0.55 8.41 8.33 3heeB1 HIS 9 HA -0.04 0.24 0.42 -0.75 4.63 4.50 3heeB1 HIS 9 HB2 -0.02 0.17 -0.07 -0.04 3.26 3.30 3heeB1 HIS 9 HB3 -0.05 0.40 -0.15 -0.04 3.20 3.35 3heeB1 HIS 9 HD2 0.01 0.09 -0.10 -0.04 6.97 6.93 3heeB1 HIS 9 HE1 0.07 0.18 0.21 -0.04 7.75 8.16 3heeB1 GLY 10 H -0.82 -0.01 -0.12 -0.55 8.43 6.93 3heeB1 GLY 10 HA2 -0.13 0.20 0.44 -0.51 4.01 4.01 3heeB1 GLY 10 HA3 -0.27 -0.13 0.25 -0.51 4.01 3.35 3heeB1 GLY 11 H -0.10 0.27 -0.46 -0.55 8.43 7.59 3heeB1 GLY 11 HA2 -0.07 0.18 0.72 -0.51 4.01 4.33 3heeB1 GLY 11 HA3 -0.07 0.03 0.00 -0.51 4.01 3.46 3heeB1 TYR 12 H 0.07 0.30 -0.27 -0.55 8.29 7.84 3heeB1 TYR 12 HA -0.09 0.10 0.16 -0.75 4.56 3.98 3heeB1 TYR 12 HB2 -0.09 0.08 -0.02 -0.04 3.06 2.99 3heeB1 TYR 12 HB3 -0.04 0.05 0.05 -0.04 2.98 3.00 3heeB1 TYR 12 HD2 -0.07 0.07 -0.19 -0.04 7.15 6.93 3heeB1 TYR 12 HE2 0.01 0.05 -0.11 -0.04 6.85 6.76 3heeB1 ASN 13 H -0.01 0.14 -0.17 -0.55 8.53 7.94 3heeB1 ASN 13 HA -0.32 0.14 0.42 -0.75 4.76 4.24 3heeB1 ASN 13 HB2 -0.03 0.00 0.02 -0.04 2.88 2.83 3heeB1 ASN 13 HB3 -0.06 0.06 -0.00 -0.04 2.79 2.74 3heeB1 ASN 13 HD21 0.16 0.03 -0.04 -0.04 7.03 7.15 3heeB1 ASN 13 HD22 0.08 0.01 -0.01 -0.04 7.74 7.78 3heeB1 LEU 14 H -0.09 0.08 -0.30 -0.55 8.37 7.51 3heeB1 LEU 14 HA -0.09 0.08 0.40 -0.75 4.35 3.98 3heeB1 LEU 14 HB2 -0.08 0.02 0.03 -0.04 1.64 1.57 3heeB1 LEU 14 HB3 -0.09 0.03 0.01 -0.04 1.64 1.55 3heeB1 LEU 14 HG -0.10 0.03 -0.24 -0.04 1.64 1.29 3heeB1 LEU 14 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.75 3heeB1 LEU 14 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 3heeB1 LYS 15 H -0.13 0.51 -0.20 -0.55 8.42 8.05 3heeB1 LYS 15 HA -0.08 0.02 0.28 -0.75 4.32 3.78 3heeB1 LYS 15 HB2 -0.08 -0.02 -0.07 -0.04 1.87 1.67 3heeB1 LYS 15 HB3 -0.16 0.16 0.01 -0.04 1.79 1.76 3heeB1 LYS 15 HG2 -0.06 0.04 -0.34 -0.04 1.46 1.06 3heeB1 LYS 15 HG3 -0.04 -0.03 -0.12 -0.04 1.46 1.24 3heeB1 LYS 15 HD2 0.00 0.02 -0.35 -0.04 1.69 1.33 3heeB1 LYS 15 HD3 -0.03 -0.05 -0.44 -0.04 1.68 1.13 3heeB1 LYS 15 HE2 -0.09 -0.05 -0.55 -0.04 2.99 2.26 3heeB1 LYS 15 HE3 -0.01 -0.04 -0.23 -0.04 2.99 2.67 3heeB1 ARG 16 H -0.28 0.37 -0.35 -0.55 8.46 7.64 3heeB1 ARG 16 HA -0.13 0.04 0.36 -0.75 4.34 3.85 3heeB1 ARG 16 HB2 -0.48 0.06 0.09 -0.04 1.90 1.53 3heeB1 ARG 16 HB3 -0.22 0.10 0.12 -0.04 1.80 1.77 3heeB1 ARG 16 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.47 3heeB1 ARG 16 HG3 -0.11 0.01 0.00 -0.04 1.67 1.53 3heeB1 ARG 16 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 3heeB1 ARG 16 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 3heeB1 GLU 17 H -0.10 0.38 -0.16 -0.55 8.60 8.17 3heeB1 GLU 17 HA -0.02 0.04 0.43 -0.75 4.29 3.98 3heeB1 GLU 17 HB2 -0.07 0.06 0.09 -0.04 2.09 2.14 3heeB1 GLU 17 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.87 3heeB1 GLU 17 HG2 -0.07 0.22 0.11 -0.04 2.34 2.56 3heeB1 GLU 17 HG3 -0.05 -0.09 0.01 -0.04 2.34 2.17 3heeB1 ILE 18 H -0.06 0.57 -0.14 -0.55 8.25 8.08 3heeB1 ILE 18 HA 0.02 0.03 0.48 -0.75 4.18 3.95 3heeB1 ILE 18 HB -0.05 0.05 -0.01 -0.04 1.89 1.85 3heeB1 ILE 18 HG12 -0.17 -0.01 -0.12 -0.04 1.49 1.15 3heeB1 ILE 18 HG13 -0.10 0.00 -0.09 -0.04 1.21 0.98 3heeB1 ILE 18 HG23 0.00 0.01 -0.20 -0.04 0.93 0.69 3heeB1 ILE 18 HD13 -0.12 -0.02 -0.21 -0.04 0.88 0.49 3heeB1 ALA 19 H -0.00 0.60 -0.16 -0.55 8.40 8.29 3heeB1 ALA 19 HA 0.05 0.04 0.38 -0.75 4.34 4.05 3heeB1 ALA 19 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3heeB1 ASP 20 H 0.03 0.47 -0.18 -0.55 8.40 8.18 3heeB1 ASP 20 HA 0.04 0.02 0.37 -0.75 4.63 4.30 3heeB1 ASP 20 HB2 0.02 0.06 0.12 -0.04 2.71 2.88 3heeB1 ASP 20 HB3 0.06 0.06 0.11 -0.04 2.70 2.88 3heeB1 PHE 21 H 0.19 0.52 -0.07 -0.55 8.34 8.42 3heeB1 PHE 21 HA 0.02 -0.01 0.42 -0.75 4.62 4.30 3heeB1 PHE 21 HB2 -0.00 -0.04 0.10 -0.04 3.15 3.17 3heeB1 PHE 21 HB3 -0.01 0.09 0.16 -0.04 3.06 3.26 3heeB1 PHE 21 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 3heeB1 PHE 21 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.26 3heeB1 PHE 21 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 3heeB1 LEU 22 H 0.18 0.58 -0.25 -0.55 8.37 8.33 3heeB1 LEU 22 HA 0.02 0.05 0.35 -0.75 4.35 4.01 3heeB1 LEU 22 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 3heeB1 LEU 22 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.56 3heeB1 LEU 22 HG 0.18 0.13 -0.02 -0.04 1.64 1.89 3heeB1 LEU 22 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 3heeB1 LEU 22 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 3heeB1 LYS 23 H 0.06 0.51 -0.05 -0.55 8.42 8.38 3heeB1 LYS 23 HA 0.06 0.23 0.40 -0.75 4.32 4.27 3heeB1 LYS 23 HB2 0.03 0.03 0.18 -0.04 1.87 2.07 3heeB1 LYS 23 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 3heeB1 LYS 23 HG2 0.03 -0.02 0.08 -0.04 1.46 1.52 3heeB1 LYS 23 HG3 0.05 0.01 0.07 -0.04 1.46 1.55 3heeB1 LYS 23 HD2 0.03 0.01 -0.20 -0.04 1.69 1.49 3heeB1 LYS 23 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 3heeB1 LYS 23 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3heeB1 LYS 23 HE3 0.03 0.03 0.05 -0.04 2.99 3.05 3heeB1 LYS 24 H -0.01 0.55 -0.11 -0.55 8.42 8.29 3heeB1 LYS 24 HA -0.03 -0.02 0.32 -0.75 4.32 3.84 3heeB1 LYS 24 HB2 -0.09 0.14 0.11 -0.04 1.87 1.99 3heeB1 LYS 24 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 3heeB1 LYS 24 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 3heeB1 LYS 24 HG3 -0.00 0.06 0.07 -0.04 1.46 1.55 3heeB1 LYS 24 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.53 3heeB1 LYS 24 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3heeB1 LYS 24 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.88 3heeB1 LYS 24 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3heeB1 ARG 25 H -0.06 0.29 -0.72 -0.55 8.46 7.41 3heeB1 ARG 25 HA -0.09 0.08 0.74 -0.75 4.34 4.32 3heeB1 ARG 25 HB2 -0.05 0.09 0.14 -0.04 1.90 2.04 3heeB1 ARG 25 HB3 0.01 -0.04 0.13 -0.04 1.80 1.87 3heeB1 ARG 25 HG2 -0.13 -0.05 0.02 -0.04 1.67 1.46 3heeB1 ARG 25 HG3 -0.21 -0.03 -0.23 -0.04 1.67 1.16 3heeB1 ARG 25 HD2 -0.60 -0.11 -0.04 -0.04 3.22 2.43 3heeB1 ARG 25 HD3 -1.19 0.21 -0.03 -0.04 3.22 2.18 3heeB1 GLY 26 H -0.02 0.77 -0.22 -0.55 8.43 8.41 3heeB1 GLY 26 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 3heeB1 GLY 26 HA3 -0.10 -0.02 0.45 -0.51 4.01 3.82 3heeB1 TYR 27 H 0.13 0.31 -0.17 -0.55 8.29 8.01 3heeB1 TYR 27 HA 0.01 0.23 0.72 -0.75 4.56 4.76 3heeB1 TYR 27 HB2 0.02 -0.12 -0.17 -0.04 3.06 2.75 3heeB1 TYR 27 HB3 0.04 0.03 -0.15 -0.04 2.98 2.86 3heeB1 TYR 27 HD2 0.00 0.14 -0.02 -0.04 7.15 7.24 3heeB1 TYR 27 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.74 3heeB1 GLU 28 H 0.11 0.46 0.21 -0.55 8.60 8.83 3heeB1 GLU 28 HA 0.06 0.07 0.84 -0.75 4.29 4.51 3heeB1 GLU 28 HB2 0.04 0.03 0.07 -0.04 2.09 2.18 3heeB1 GLU 28 HB3 0.07 0.01 0.14 -0.04 1.99 2.16 3heeB1 GLU 28 HG2 0.04 -0.04 -0.38 -0.04 2.34 1.92 3heeB1 GLU 28 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3heeB1 VAL 29 H 0.06 0.17 0.10 -0.55 8.24 8.02 3heeB1 VAL 29 HA 0.08 0.36 0.91 -0.75 4.13 4.72 3heeB1 VAL 29 HB 0.04 -0.05 0.11 -0.04 2.12 2.19 3heeB1 VAL 29 HG13 0.04 -0.04 -0.22 -0.04 0.97 0.72 3heeB1 VAL 29 HG23 0.08 0.06 -0.19 -0.04 0.95 0.86 3heeB1 ILE 30 H 0.06 0.56 0.25 -0.55 8.25 8.57 3heeB1 ILE 30 HA -0.10 0.16 0.92 -0.75 4.18 4.41 3heeB1 ILE 30 HB 0.01 -0.07 0.15 -0.04 1.89 1.94 3heeB1 ILE 30 HG12 0.07 0.04 -0.14 -0.04 1.49 1.41 3heeB1 ILE 30 HG13 0.06 0.07 -0.09 -0.04 1.21 1.20 3heeB1 ILE 30 HG23 -0.60 -0.00 -0.15 -0.04 0.93 0.14 3heeB1 ILE 30 HD13 -0.01 0.03 -0.20 -0.04 0.88 0.65 3heeB1 ASP 31 H -0.09 0.22 0.04 -0.55 8.40 8.02 3heeB1 ASP 31 HA 0.04 0.18 0.84 -0.75 4.63 4.93 3heeB1 ASP 31 HB2 0.04 0.04 0.00 -0.04 2.71 2.75 3heeB1 ASP 31 HB3 0.09 0.02 0.15 -0.04 2.70 2.92 3heeB1 PHE 32 H 0.27 0.85 0.39 -0.55 8.34 9.29 3heeB1 PHE 32 HA 0.14 0.15 0.73 -0.75 4.62 4.88 3heeB1 PHE 32 HB2 0.12 0.05 0.13 -0.04 3.15 3.40 3heeB1 PHE 32 HB3 0.15 -0.08 0.19 -0.04 3.06 3.27 3heeB1 PHE 32 HD2 0.07 0.05 0.00 -0.04 7.28 7.36 3heeB1 PHE 32 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.35 3heeB1 PHE 32 HZ 0.05 0.03 -0.09 -0.04 7.32 7.26 3heeB1 GLY 33 H -0.06 0.04 -0.41 -0.55 8.43 7.46 3heeB1 GLY 33 HA2 -1.14 0.08 0.05 -0.51 4.01 2.49 3heeB1 GLY 33 HA3 -0.32 0.09 0.58 -0.51 4.01 3.85 3heeB1 THR 34 H -0.80 0.34 0.18 -0.55 8.28 7.45 3heeB1 THR 34 HA -0.57 0.13 0.36 -0.75 4.39 3.54 3heeB1 THR 34 HB -1.23 0.06 0.12 -0.04 4.32 3.23 3heeB1 THR 34 HG23 -0.27 0.01 -0.35 -0.04 1.22 0.57 3heeB1 HIS 35 H -0.17 0.12 0.11 -0.55 8.41 7.93 3heeB1 HIS 35 HA 0.08 0.24 0.67 -0.75 4.63 4.86 3heeB1 HIS 35 HB2 -0.02 -0.01 0.06 -0.04 3.26 3.26 3heeB1 HIS 35 HB3 0.00 0.05 0.15 -0.04 3.20 3.37 3heeB1 HIS 35 HD2 0.07 0.01 -0.05 -0.04 6.97 6.96 3heeB1 HIS 35 HE1 0.03 0.08 -0.09 -0.04 7.75 7.73 3heeB1 GLY 36 H -0.49 0.14 -0.04 -0.55 8.43 7.50 3heeB1 GLY 36 HA2 -1.02 0.16 0.25 -0.51 4.01 2.90 3heeB1 GLY 36 HA3 -0.34 0.04 0.45 -0.51 4.01 3.66 3heeB1 ASN 37 H -0.21 0.20 0.13 -0.55 8.53 8.10 3heeB1 ASN 37 HA -0.07 0.12 0.47 -0.75 4.76 4.52 3heeB1 ASN 37 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 3heeB1 ASN 37 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 3heeB1 ASN 37 HD21 0.13 0.04 -0.03 -0.04 7.03 7.13 3heeB1 ASN 37 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 3heeB1 GLU 38 H -0.12 0.01 -0.19 -0.55 8.60 7.75 3heeB1 GLU 38 HA -0.08 0.07 0.38 -0.75 4.29 3.90 3heeB1 GLU 38 HB2 -0.06 -0.04 -0.09 -0.04 2.09 1.85 3heeB1 GLU 38 HB3 -0.06 0.10 -0.06 -0.04 1.99 1.94 3heeB1 GLU 38 HG2 -0.04 0.07 -0.01 -0.04 2.34 2.33 3heeB1 GLU 38 HG3 -0.05 0.03 0.02 -0.04 2.34 2.31 3heeB1 SER 39 H -0.16 0.13 0.18 -0.55 8.46 8.05 3heeB1 SER 39 HA -0.98 -0.06 0.34 -0.75 4.49 3.03 3heeB1 SER 39 HB2 -0.17 0.02 0.18 -0.04 3.95 3.95 3heeB1 SER 39 HB3 -0.25 0.03 0.05 -0.04 3.93 3.72 3heeB1 VAL 40 H 0.28 -0.04 0.33 -0.55 8.24 8.25 3heeB1 VAL 40 HA 0.09 0.26 0.67 -0.75 4.13 4.40 3heeB1 VAL 40 HB 0.41 -0.06 0.21 -0.04 2.12 2.64 3heeB1 VAL 40 HG13 0.10 0.06 -0.15 -0.04 0.97 0.94 3heeB1 VAL 40 HG23 0.07 -0.02 0.01 -0.04 0.95 0.97 3heeB1 ASP 41 H 0.21 0.27 0.17 -0.55 8.40 8.50 3heeB1 ASP 41 HA 0.03 0.12 0.82 -0.75 4.63 4.85 3heeB1 ASP 41 HB2 -0.05 0.02 0.19 -0.04 2.71 2.83 3heeB1 ASP 41 HB3 -0.16 0.03 0.03 -0.04 2.70 2.56 3heeB1 TYR 42 H 0.04 0.17 0.20 -0.55 8.29 8.16 3heeB1 TYR 42 HA 0.21 0.02 0.20 -0.75 4.56 4.24 3heeB1 TYR 42 HB2 0.03 -0.03 0.00 -0.04 3.06 3.02 3heeB1 TYR 42 HB3 0.02 -0.09 0.16 -0.04 2.98 3.03 3heeB1 TYR 42 HD2 0.02 0.02 -0.25 -0.04 7.15 6.90 3heeB1 TYR 42 HE2 0.01 0.15 -0.01 -0.04 6.85 6.96 3heeB1 PRO 43 HA 0.04 0.05 0.43 -0.51 4.44 4.45 3heeB1 PRO 43 HB2 -0.17 0.08 -0.02 -0.04 2.28 2.14 3heeB1 PRO 43 HB3 -0.09 0.13 0.05 -0.04 2.02 2.07 3heeB1 PRO 43 HG2 -0.39 0.12 0.01 -0.04 2.03 1.73 3heeB1 PRO 43 HG3 -0.45 0.02 -0.02 -0.04 2.03 1.54 3heeB1 PRO 43 HD2 -0.41 0.13 -0.15 -0.04 3.68 3.21 3heeB1 PRO 43 HD3 -1.58 -0.07 0.03 -0.04 3.65 1.98 3heeB1 ASP 44 H -0.15 0.37 -0.24 -0.55 8.40 7.84 3heeB1 ASP 44 HA -0.23 0.12 0.30 -0.75 4.63 4.07 3heeB1 ASP 44 HB2 -0.70 0.02 0.13 -0.04 2.71 2.12 3heeB1 ASP 44 HB3 -0.66 0.06 0.02 -0.04 2.70 2.08 3heeB1 PHE 45 H -0.01 0.14 -0.21 -0.55 8.34 7.71 3heeB1 PHE 45 HA 0.01 0.19 0.50 -0.75 4.62 4.57 3heeB1 PHE 45 HB2 0.03 -0.14 -0.13 -0.04 3.15 2.88 3heeB1 PHE 45 HB3 0.03 0.03 -0.04 -0.04 3.06 3.04 3heeB1 PHE 45 HD2 0.04 0.10 -0.19 -0.04 7.28 7.19 3heeB1 PHE 45 HE2 0.02 -0.04 0.02 -0.04 7.38 7.33 3heeB1 PHE 45 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 3heeB1 GLY 46 H 0.13 0.42 -0.07 -0.55 8.43 8.36 3heeB1 GLY 46 HA2 0.04 0.01 0.38 -0.51 4.01 3.93 3heeB1 GLY 46 HA3 0.06 0.05 0.26 -0.51 4.01 3.86 3heeB1 LEU 47 H -0.04 0.53 -0.25 -0.55 8.37 8.06 3heeB1 LEU 47 HA -0.06 0.07 0.28 -0.75 4.35 3.89 3heeB1 LEU 47 HB2 -0.07 0.03 0.05 -0.04 1.64 1.62 3heeB1 LEU 47 HB3 -0.11 0.08 0.07 -0.04 1.64 1.64 3heeB1 LEU 47 HG -0.07 -0.00 -0.22 -0.04 1.64 1.30 3heeB1 LEU 47 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 3heeB1 LEU 47 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3heeB1 LYS 48 H -0.12 0.39 -0.16 -0.55 8.42 7.98 3heeB1 LYS 48 HA -0.18 0.02 0.35 -0.75 4.32 3.75 3heeB1 LYS 48 HB2 -0.05 0.04 0.18 -0.04 1.87 2.01 3heeB1 LYS 48 HB3 -0.22 -0.02 0.04 -0.04 1.79 1.56 3heeB1 LYS 48 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 3heeB1 LYS 48 HG3 -0.13 0.15 0.14 -0.04 1.46 1.58 3heeB1 LYS 48 HD2 0.07 -0.02 0.03 -0.04 1.69 1.73 3heeB1 LYS 48 HD3 0.26 0.04 0.08 -0.04 1.68 2.02 3heeB1 LYS 48 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.89 3heeB1 LYS 48 HE3 -0.35 -0.10 -0.05 -0.04 2.99 2.45 3heeB1 VAL 49 H -0.17 0.44 -0.29 -0.55 8.24 7.67 3heeB1 VAL 49 HA -0.56 0.03 0.25 -0.75 4.13 3.09 3heeB1 VAL 49 HB -0.06 0.04 0.02 -0.04 2.12 2.08 3heeB1 VAL 49 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 3heeB1 VAL 49 HG23 0.05 0.02 -0.23 -0.04 0.95 0.75 3heeB1 ALA 50 H -0.10 0.61 -0.06 -0.55 8.40 8.31 3heeB1 ALA 50 HA -0.04 0.02 0.31 -0.75 4.34 3.87 3heeB1 ALA 50 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 3heeB1 GLU 51 H -0.12 0.63 -0.13 -0.55 8.60 8.44 3heeB1 GLU 51 HA -0.04 0.07 0.52 -0.75 4.29 4.09 3heeB1 GLU 51 HB2 -0.10 0.08 0.09 -0.04 2.09 2.12 3heeB1 GLU 51 HB3 -0.05 -0.05 0.00 -0.04 1.99 1.86 3heeB1 GLU 51 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.27 3heeB1 GLU 51 HG3 -0.06 0.07 0.02 -0.04 2.34 2.33 3heeB1 ALA 52 H -0.22 0.54 -0.16 -0.55 8.40 8.01 3heeB1 ALA 52 HA 0.00 -0.00 0.62 -0.75 4.34 4.21 3heeB1 ALA 52 HB3 -0.10 0.01 0.06 -0.04 1.41 1.33 3heeB1 VAL 53 H -0.05 0.47 -0.23 -0.55 8.24 7.88 3heeB1 VAL 53 HA 0.04 0.24 0.36 -0.75 4.13 4.02 3heeB1 VAL 53 HB 0.01 0.02 0.05 -0.04 2.12 2.15 3heeB1 VAL 53 HG13 0.04 0.04 -0.15 -0.04 0.97 0.85 3heeB1 VAL 53 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 3heeB1 LYS 54 H -0.01 0.44 -0.14 -0.55 8.42 8.16 3heeB1 LYS 54 HA 0.00 0.09 0.37 -0.75 4.32 4.03 3heeB1 LYS 54 HB2 -0.01 0.06 0.06 -0.04 1.87 1.95 3heeB1 LYS 54 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 3heeB1 LYS 54 HG2 -0.00 -0.05 -0.10 -0.04 1.46 1.27 3heeB1 LYS 54 HG3 -0.00 0.08 0.04 -0.04 1.46 1.53 3heeB1 LYS 54 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.67 3heeB1 LYS 54 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 3heeB1 LYS 54 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 3heeB1 LYS 54 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 3heeB1 SER 55 H 0.00 0.47 -0.20 -0.55 8.46 8.18 3heeB1 SER 55 HA 0.01 0.06 0.46 -0.75 4.49 4.27 3heeB1 SER 55 HB2 0.02 -0.07 0.13 -0.04 3.95 3.99 3heeB1 SER 55 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 3heeB1 GLY 56 H 0.02 0.35 -0.60 -0.55 8.43 7.66 3heeB1 GLY 56 HA2 0.03 0.18 0.29 -0.51 4.01 4.00 3heeB1 GLY 56 HA3 0.03 0.02 0.59 -0.51 4.01 4.14 3heeB1 GLU 57 H 0.05 0.04 -0.27 -0.55 8.60 7.87 3heeB1 GLU 57 HA 0.06 0.03 0.48 -0.75 4.29 4.10 3heeB1 GLU 57 HB2 0.08 -0.03 0.06 -0.04 2.09 2.15 3heeB1 GLU 57 HB3 0.10 0.03 0.15 -0.04 1.99 2.23 3heeB1 GLU 57 HG2 0.17 0.01 -0.36 -0.04 2.34 2.12 3heeB1 GLU 57 HG3 0.10 -0.02 0.03 -0.04 2.34 2.41 3heeB1 CYS 58 H 0.08 0.56 -0.15 -0.55 8.50 8.44 3heeB1 CYS 58 HA 0.11 0.06 0.60 -0.75 4.58 4.60 3heeB1 CYS 58 HB2 0.11 -0.06 -0.30 -0.04 2.97 2.68 3heeB1 CYS 58 HB3 0.14 0.10 -0.04 -0.04 2.97 3.12 3heeB1 ASP 59 H 0.08 0.28 0.26 -0.55 8.40 8.48 3heeB1 ASP 59 HA 0.05 0.15 0.80 -0.75 4.63 4.87 3heeB1 ASP 59 HB2 0.07 0.04 0.16 -0.04 2.71 2.93 3heeB1 ASP 59 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 3heeB1 ARG 60 H 0.11 0.37 0.26 -0.55 8.46 8.65 3heeB1 ARG 60 HA 0.13 0.20 0.33 -0.75 4.34 4.24 3heeB1 ARG 60 HB2 0.42 -0.01 0.20 -0.04 1.90 2.47 3heeB1 ARG 60 HB3 0.06 0.16 0.21 -0.04 1.80 2.19 3heeB1 ARG 60 HG2 0.09 -0.09 -0.13 -0.04 1.67 1.50 3heeB1 ARG 60 HG3 0.25 -0.08 -0.18 -0.04 1.67 1.62 3heeB1 ARG 60 HD2 -0.14 -0.01 -0.09 -0.04 3.22 2.95 3heeB1 ARG 60 HD3 -0.58 -0.01 -0.08 -0.04 3.22 2.51 3heeB1 GLY 61 H 0.31 0.55 0.39 -0.55 8.43 9.14 3heeB1 GLY 61 HA2 0.12 0.31 1.03 -0.51 4.01 4.96 3heeB1 GLY 61 HA3 0.07 -0.04 0.24 -0.51 4.01 3.77 3heeB1 ILE 62 H 0.02 0.69 0.41 -0.55 8.25 8.83 3heeB1 ILE 62 HA -0.28 0.26 0.87 -0.75 4.18 4.29 3heeB1 ILE 62 HB -0.06 -0.06 0.06 -0.04 1.89 1.79 3heeB1 ILE 62 HG12 -0.36 0.05 -0.05 -0.04 1.49 1.09 3heeB1 ILE 62 HG13 0.01 0.01 -0.36 -0.04 1.21 0.83 3heeB1 ILE 62 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.50 3heeB1 ILE 62 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 3heeB1 VAL 63 H -0.16 0.70 0.33 -0.55 8.24 8.56 3heeB1 VAL 63 HA -0.02 0.33 0.93 -0.75 4.13 4.61 3heeB1 VAL 63 HB -0.01 -0.16 -0.09 -0.04 2.12 1.82 3heeB1 VAL 63 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 3heeB1 VAL 63 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.62 3heeB1 ILE 64 H -0.04 0.53 0.39 -0.55 8.25 8.58 3heeB1 ILE 64 HA -0.10 0.26 1.13 -0.75 4.18 4.72 3heeB1 ILE 64 HB -0.07 0.01 0.11 -0.04 1.89 1.90 3heeB1 ILE 64 HG12 -0.11 -0.01 -0.19 -0.04 1.49 1.15 3heeB1 ILE 64 HG13 -0.11 0.09 -0.80 -0.04 1.21 0.35 3heeB1 ILE 64 HG23 -0.09 -0.02 -0.06 -0.04 0.93 0.72 3heeB1 ILE 64 HD13 -0.08 0.04 -0.20 -0.04 0.88 0.60 3heeB1 CYS 65 H -0.10 0.47 0.29 -0.55 8.50 8.61 3heeB1 CYS 65 HA -0.10 0.04 0.37 -0.75 4.58 4.14 3heeB1 CYS 65 HB2 -0.13 -0.04 0.26 -0.04 2.97 3.02 3heeB1 CYS 65 HB3 -0.06 0.15 0.08 -0.04 2.97 3.09 3heeB1 GLY 66 H -0.13 0.15 0.15 -0.55 8.43 8.05 3heeB1 GLY 66 HA2 -0.08 0.22 0.45 -0.51 4.01 4.09 3heeB1 GLY 66 HA3 -0.08 0.15 0.37 -0.51 4.01 3.94 3heeB1 THR 67 H -0.13 -0.07 -0.04 -0.55 8.28 7.49 3heeB1 THR 67 HA -0.08 0.38 1.11 -0.75 4.39 5.05 3heeB1 THR 67 HB -0.08 0.16 0.05 -0.04 4.32 4.41 3heeB1 THR 67 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.07 3heeB1 GLY 68 H -0.13 -0.15 -0.21 -0.55 8.43 7.39 3heeB1 GLY 68 HA2 -0.12 0.03 0.16 -0.51 4.01 3.56 3heeB1 GLY 68 HA3 -0.11 0.27 0.17 -0.51 4.01 3.83 3heeB1 LEU 69 H -0.14 -0.00 -0.48 -0.55 8.37 7.20 3heeB1 LEU 69 HA -0.10 0.24 0.23 -0.75 4.35 3.97 3heeB1 LEU 69 HB2 -0.13 -0.12 0.05 -0.04 1.64 1.39 3heeB1 LEU 69 HB3 -0.09 0.12 -0.06 -0.04 1.64 1.57 3heeB1 LEU 69 HG -0.08 0.01 -0.14 -0.04 1.64 1.39 3heeB1 LEU 69 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.82 3heeB1 LEU 69 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 3heeB1 GLY 70 H -0.38 -0.03 -0.05 -0.55 8.43 7.42 3heeB1 GLY 70 HA2 -0.23 0.21 0.24 -0.51 4.01 3.72 3heeB1 GLY 70 HA3 -1.32 0.02 0.27 -0.51 4.01 2.48 3heeB1 ILE 71 H -0.29 -0.07 -0.34 -0.55 8.25 7.00 3heeB1 ILE 71 HA 0.21 0.10 0.12 -0.75 4.18 3.86 3heeB1 ILE 71 HB 0.03 -0.17 -0.09 -0.04 1.89 1.62 3heeB1 ILE 71 HG12 0.05 0.12 -0.12 -0.04 1.49 1.50 3heeB1 ILE 71 HG13 0.17 0.06 -0.01 -0.04 1.21 1.39 3heeB1 ILE 71 HG23 -0.07 -0.00 -0.38 -0.04 0.93 0.44 3heeB1 ILE 71 HD13 0.11 -0.03 -0.21 -0.04 0.88 0.72 3heeB1 SER 72 H -0.09 0.25 -0.47 -0.55 8.46 7.60 3heeB1 SER 72 HA -0.03 0.09 0.50 -0.75 4.49 4.29 3heeB1 SER 72 HB2 -0.05 0.07 -0.18 -0.04 3.95 3.74 3heeB1 SER 72 HB3 -0.08 -0.03 -0.07 -0.04 3.93 3.71 3heeB1 ILE 73 H -0.04 0.46 -0.12 -0.55 8.25 8.00 3heeB1 ILE 73 HA -0.01 0.11 0.51 -0.75 4.18 4.04 3heeB1 ILE 73 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 3heeB1 ILE 73 HG12 -0.02 0.04 0.01 -0.04 1.49 1.48 3heeB1 ILE 73 HG13 -0.04 0.07 0.05 -0.04 1.21 1.26 3heeB1 ILE 73 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 3heeB1 ILE 73 HD13 -0.03 -0.05 -0.12 -0.04 0.88 0.64 3heeB1 ALA 74 H 0.08 0.47 -0.12 -0.55 8.40 8.29 3heeB1 ALA 74 HA 0.04 0.06 0.28 -0.75 4.34 3.96 3heeB1 ALA 74 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51 3heeB1 ALA 75 H 0.02 0.44 -0.23 -0.55 8.40 8.08 3heeB1 ALA 75 HA -0.01 0.04 0.34 -0.75 4.34 3.95 3heeB1 ALA 75 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 3heeB1 ASN 76 H -0.00 0.49 -0.28 -0.55 8.53 8.18 3heeB1 ASN 76 HA -0.00 0.11 0.40 -0.75 4.76 4.52 3heeB1 ASN 76 HB2 -0.00 0.08 0.15 -0.04 2.88 3.06 3heeB1 ASN 76 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.78 3heeB1 ASN 76 HD21 -0.01 0.31 0.12 -0.04 7.03 7.41 3heeB1 ASN 76 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 3heeB1 LYS 77 H -0.00 0.30 -0.49 -0.55 8.42 7.68 3heeB1 LYS 77 HA -0.01 0.03 0.50 -0.75 4.32 4.09 3heeB1 LYS 77 HB2 -0.01 0.16 0.11 -0.04 1.87 2.10 3heeB1 LYS 77 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.75 3heeB1 LYS 77 HG2 0.00 0.14 -0.01 -0.04 1.46 1.55 3heeB1 LYS 77 HG3 -0.01 -0.12 -0.01 -0.04 1.46 1.28 3heeB1 LYS 77 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 3heeB1 LYS 77 HD3 -0.01 0.07 -0.16 -0.04 1.68 1.54 3heeB1 LYS 77 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 3heeB1 LYS 77 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.79 3heeB1 VAL 78 H -0.01 0.41 -0.35 -0.55 8.24 7.75 3heeB1 VAL 78 HA -0.00 0.07 0.42 -0.75 4.13 3.86 3heeB1 VAL 78 HB -0.01 0.08 0.06 -0.04 2.12 2.21 3heeB1 VAL 78 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 3heeB1 VAL 78 HG23 -0.02 -0.03 -0.05 -0.04 0.95 0.81 3heeB1 PRO 79 HA 0.01 0.03 0.43 -0.51 4.44 4.40 3heeB1 PRO 79 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 3heeB1 PRO 79 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3heeB1 PRO 79 HG2 0.00 0.01 0.10 -0.04 2.03 2.11 3heeB1 PRO 79 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3heeB1 PRO 79 HD2 -0.00 0.01 0.22 -0.04 3.68 3.87 3heeB1 PRO 79 HD3 0.01 0.25 0.25 -0.04 3.65 4.12 3heeB1 GLY 80 H 0.01 0.12 0.17 -0.55 8.43 8.18 3heeB1 GLY 80 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 3heeB1 GLY 80 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 3heeB1 ILE 81 H 0.00 0.42 -0.18 -0.55 8.25 7.94 3heeB1 ILE 81 HA 0.01 0.08 0.70 -0.75 4.18 4.21 3heeB1 ILE 81 HB -0.00 0.29 0.06 -0.04 1.89 2.20 3heeB1 ILE 81 HG12 -0.00 0.09 -0.33 -0.04 1.49 1.21 3heeB1 ILE 81 HG13 -0.01 -0.12 -0.07 -0.04 1.21 0.97 3heeB1 ILE 81 HG23 0.00 -0.09 -0.29 -0.04 0.93 0.51 3heeB1 ILE 81 HD13 0.00 0.03 -0.10 -0.04 0.88 0.77 3heeB1 ARG 82 H 0.02 0.15 0.04 -0.55 8.46 8.13 3heeB1 ARG 82 HA 0.01 0.14 0.69 -0.75 4.34 4.43 3heeB1 ARG 82 HB2 0.01 -0.04 0.17 -0.04 1.90 2.00 3heeB1 ARG 82 HB3 0.02 0.00 0.04 -0.04 1.80 1.81 3heeB1 ARG 82 HG2 0.00 0.04 -0.06 -0.04 1.67 1.61 3heeB1 ARG 82 HG3 -0.01 -0.03 -0.53 -0.04 1.67 1.06 3heeB1 ARG 82 HD2 -0.02 0.07 0.04 -0.04 3.22 3.27 3heeB1 ARG 82 HD3 -0.02 -0.08 -0.03 -0.04 3.22 3.05 3heeB1 ALA 83 H 0.01 0.25 -0.01 -0.55 8.40 8.10 3heeB1 ALA 83 HA 0.00 0.19 0.63 -0.75 4.34 4.41 3heeB1 ALA 83 HB3 -0.03 0.00 -0.08 -0.04 1.41 1.26 3heeB1 ALA 84 H -0.05 0.68 0.25 -0.55 8.40 8.73 3heeB1 ALA 84 HA -0.02 0.15 0.78 -0.75 4.34 4.50 3heeB1 ALA 84 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 3heeB1 VAL 85 H -0.05 0.20 0.08 -0.55 8.24 7.92 3heeB1 VAL 85 HA -0.12 0.16 0.69 -0.75 4.13 4.11 3heeB1 VAL 85 HB -0.05 -0.01 0.05 -0.04 2.12 2.06 3heeB1 VAL 85 HG13 -0.08 -0.03 -0.26 -0.04 0.97 0.55 3heeB1 VAL 85 HG23 -0.07 0.00 -0.11 -0.04 0.95 0.73 3heeB1 CYS 86 H -0.13 0.57 0.30 -0.55 8.50 8.69 3heeB1 CYS 86 HA -0.05 0.09 0.79 -0.75 4.58 4.66 3heeB1 CYS 86 HB2 -0.13 0.06 0.09 -0.04 2.97 2.95 3heeB1 CYS 86 HB3 -0.05 -0.04 0.01 -0.04 2.97 2.85 3heeB1 THR 87 H -0.02 0.12 0.15 -0.55 8.28 7.98 3heeB1 THR 87 HA -0.05 0.25 1.06 -0.75 4.39 4.90 3heeB1 THR 87 HB -0.02 0.02 0.15 -0.04 4.32 4.42 3heeB1 THR 87 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 3heeB1 ASN 88 H -0.00 0.13 0.15 -0.55 8.53 8.27 3heeB1 ASN 88 HA 0.00 0.19 0.24 -0.75 4.76 4.44 3heeB1 ASN 88 HB2 0.05 -0.05 0.20 -0.04 2.88 3.03 3heeB1 ASN 88 HB3 0.02 0.23 0.14 -0.04 2.79 3.13 3heeB1 ASN 88 HD21 0.08 0.06 -0.03 -0.04 7.03 7.09 3heeB1 ASN 88 HD22 0.03 0.12 -0.10 -0.04 7.74 7.75 3heeB1 SER 89 H 0.04 0.23 0.12 -0.55 8.46 8.30 3heeB1 SER 89 HA 0.03 0.13 0.47 -0.75 4.49 4.37 3heeB1 SER 89 HB2 0.05 -0.01 0.08 -0.04 3.95 4.02 3heeB1 SER 89 HB3 0.05 0.10 -0.01 -0.04 3.93 4.02 3heeB1 TYR 90 H 0.15 0.08 -0.08 -0.55 8.29 7.89 3heeB1 TYR 90 HA -0.00 0.15 0.50 -0.75 4.56 4.46 3heeB1 TYR 90 HB2 -0.01 0.06 0.09 -0.04 3.06 3.16 3heeB1 TYR 90 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 3heeB1 TYR 90 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 3heeB1 TYR 90 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 3heeB1 MET 91 H 0.05 0.05 -0.22 -0.55 8.47 7.81 3heeB1 MET 91 HA -0.23 0.10 0.37 -0.75 4.52 4.01 3heeB1 MET 91 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 3heeB1 MET 91 HB3 -0.03 0.11 -0.06 -0.04 2.03 2.01 3heeB1 MET 91 HG2 0.05 0.09 0.01 -0.04 2.63 2.74 3heeB1 MET 91 HG3 0.11 -0.07 0.03 -0.04 2.56 2.59 3heeB1 MET 91 HE3 -0.00 0.05 0.04 -0.04 2.10 2.14 3heeB1 ALA 92 H -0.01 0.23 -0.20 -0.55 8.40 7.88 3heeB1 ALA 92 HA 0.13 0.05 0.43 -0.75 4.34 4.19 3heeB1 ALA 92 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 3heeB1 ARG 93 H -0.04 0.63 -0.10 -0.55 8.46 8.40 3heeB1 ARG 93 HA -0.03 0.13 0.43 -0.75 4.34 4.12 3heeB1 ARG 93 HB2 -0.02 0.02 0.11 -0.04 1.90 1.97 3heeB1 ARG 93 HB3 -0.14 0.03 0.16 -0.04 1.80 1.80 3heeB1 ARG 93 HG2 -0.10 -0.04 -0.12 -0.04 1.67 1.38 3heeB1 ARG 93 HG3 -0.04 0.03 0.08 -0.04 1.67 1.69 3heeB1 ARG 93 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3heeB1 ARG 93 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 3heeB1 MET 94 H -0.32 0.51 -0.13 -0.55 8.47 7.98 3heeB1 MET 94 HA -0.38 0.02 0.33 -0.75 4.52 3.74 3heeB1 MET 94 HB2 -0.38 0.07 0.11 -0.04 2.15 1.90 3heeB1 MET 94 HB3 -0.39 -0.05 0.02 -0.04 2.03 1.57 3heeB1 MET 94 HG2 -1.04 0.18 0.08 -0.04 2.63 1.81 3heeB1 MET 94 HG3 -0.87 -0.06 -0.02 -0.04 2.56 1.57 3heeB1 MET 94 HE3 -0.27 0.01 -0.07 -0.04 2.10 1.73 3heeB1 SER 95 H -0.04 0.57 -0.23 -0.55 8.46 8.22 3heeB1 SER 95 HA 0.03 -0.03 0.35 -0.75 4.49 4.09 3heeB1 SER 95 HB2 0.15 -0.06 0.03 -0.04 3.95 4.03 3heeB1 SER 95 HB3 0.07 0.01 0.07 -0.04 3.93 4.04 3heeB1 ARG 96 H 0.01 0.40 -0.33 -0.55 8.46 7.99 3heeB1 ARG 96 HA -0.06 0.06 0.62 -0.75 4.34 4.20 3heeB1 ARG 96 HB2 -0.11 0.04 0.09 -0.04 1.90 1.88 3heeB1 ARG 96 HB3 -0.15 0.03 -0.33 -0.04 1.80 1.31 3heeB1 ARG 96 HG2 -0.38 -0.09 0.03 -0.04 1.67 1.19 3heeB1 ARG 96 HG3 -0.57 0.28 0.09 -0.04 1.67 1.43 3heeB1 ARG 96 HD2 -0.34 -0.05 -0.04 -0.04 3.22 2.74 3heeB1 ARG 96 HD3 -1.65 -0.02 -0.05 -0.04 3.22 1.46 3heeB1 GLU 97 H -0.04 0.65 0.08 -0.55 8.60 8.74 3heeB1 GLU 97 HA 0.08 0.16 0.42 -0.75 4.29 4.20 3heeB1 GLU 97 HB2 -0.19 -0.05 0.10 -0.04 2.09 1.91 3heeB1 GLU 97 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 3heeB1 GLU 97 HG2 -0.02 0.29 0.11 -0.04 2.34 2.68 3heeB1 GLU 97 HG3 -0.06 0.11 0.09 -0.04 2.34 2.44 3heeB1 HIS 98 H 0.05 0.61 -0.12 -0.55 8.41 8.41 3heeB1 HIS 98 HA -0.37 0.12 0.91 -0.75 4.63 4.54 3heeB1 HIS 98 HB2 -0.06 0.12 0.09 -0.04 3.26 3.38 3heeB1 HIS 98 HB3 -0.01 -0.04 -0.01 -0.04 3.20 3.10 3heeB1 HIS 98 HD2 -0.54 0.04 -0.56 -0.04 6.97 5.86 3heeB1 HIS 98 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 3heeB1 ASN 99 H 0.12 0.25 -0.05 -0.55 8.53 8.31 3heeB1 ASN 99 HA 0.11 0.11 0.55 -0.75 4.76 4.77 3heeB1 ASN 99 HB2 0.06 0.21 0.14 -0.04 2.88 3.25 3heeB1 ASN 99 HB3 0.04 -0.03 0.07 -0.04 2.79 2.83 3heeB1 ASN 99 HD21 0.10 -0.05 -0.12 -0.04 7.03 6.93 3heeB1 ASN 99 HD22 0.10 0.08 -0.12 -0.04 7.74 7.76 3heeB1 ASP 100 H 0.08 0.12 -0.33 -0.55 8.40 7.72 3heeB1 ASP 100 HA -0.24 0.13 0.35 -0.75 4.63 4.11 3heeB1 ASP 100 HB2 -2.20 -0.11 -0.08 -0.04 2.71 0.28 3heeB1 ASP 100 HB3 -0.58 0.08 0.05 -0.04 2.70 2.21 3heeB1 ALA 101 H 0.03 0.53 -0.03 -0.55 8.40 8.37 3heeB1 ALA 101 HA 0.06 0.06 0.27 -0.75 4.34 3.97 3heeB1 ALA 101 HB3 0.29 -0.03 -0.03 -0.04 1.41 1.59 3heeB1 ASN 102 H 0.09 0.11 0.35 -0.55 8.53 8.53 3heeB1 ASN 102 HA 0.14 0.27 1.07 -0.75 4.76 5.49 3heeB1 ASN 102 HB2 0.07 0.03 0.26 -0.04 2.88 3.19 3heeB1 ASN 102 HB3 0.00 0.10 0.13 -0.04 2.79 2.98 3heeB1 ASN 102 HD21 0.00 0.40 0.28 -0.04 7.03 7.66 3heeB1 ASN 102 HD22 -0.01 0.02 0.11 -0.04 7.74 7.82 3heeB1 ILE 103 H 0.22 0.39 0.12 -0.55 8.25 8.43 3heeB1 ILE 103 HA 0.09 0.35 0.82 -0.75 4.18 4.68 3heeB1 ILE 103 HB 0.01 -0.09 -0.11 -0.04 1.89 1.67 3heeB1 ILE 103 HG12 0.05 0.02 -0.01 -0.04 1.49 1.50 3heeB1 ILE 103 HG13 0.07 0.04 -0.54 -0.04 1.21 0.74 3heeB1 ILE 103 HG23 -0.09 -0.05 -0.36 -0.04 0.93 0.40 3heeB1 ILE 103 HD13 -0.01 -0.00 -0.24 -0.04 0.88 0.59 3heeB1 LEU 104 H -0.80 0.67 0.31 -0.55 8.37 8.01 3heeB1 LEU 104 HA -0.72 0.17 0.96 -0.75 4.35 4.00 3heeB1 LEU 104 HB2 -3.44 0.09 0.07 -0.04 1.64 -1.68 3heeB1 LEU 104 HB3 -1.31 0.00 0.20 -0.04 1.64 0.50 3heeB1 LEU 104 HG -0.52 -0.09 -0.35 -0.04 1.64 0.63 3heeB1 LEU 104 HD13 -0.61 0.03 0.06 -0.04 0.93 0.36 3heeB1 LEU 104 HD23 -0.45 -0.00 -0.13 -0.04 0.89 0.27 3heeB1 ALA 105 H -0.27 0.79 0.20 -0.55 8.40 8.57 3heeB1 ALA 105 HA -0.19 0.34 1.13 -0.75 4.34 4.86 3heeB1 ALA 105 HB3 -0.12 -0.05 -0.16 -0.04 1.41 1.04 3heeB1 LEU 106 H -0.14 0.47 0.41 -0.55 8.37 8.56 3heeB1 LEU 106 HA -0.13 0.29 0.97 -0.75 4.35 4.72 3heeB1 LEU 106 HB2 -0.14 -0.03 -0.02 -0.04 1.64 1.41 3heeB1 LEU 106 HB3 -0.12 -0.02 -0.10 -0.04 1.64 1.37 3heeB1 LEU 106 HG -0.23 -0.02 -0.57 -0.04 1.64 0.78 3heeB1 LEU 106 HD13 -0.16 0.00 -0.17 -0.04 0.93 0.56 3heeB1 LEU 106 HD23 -0.16 0.05 -0.04 -0.04 0.89 0.70 3heeB1 GLY 107 H -0.09 0.30 0.04 -0.55 8.43 8.12 3heeB1 GLY 107 HA2 -0.09 0.17 0.82 -0.51 4.01 4.39 3heeB1 GLY 107 HA3 -0.08 -0.01 0.01 -0.51 4.01 3.42 3heeB1 GLU 108 H -0.08 0.46 0.21 -0.55 8.60 8.64 3heeB1 GLU 108 HA -0.07 0.11 0.38 -0.75 4.29 3.96 3heeB1 GLU 108 HB2 -0.07 -0.12 0.14 -0.04 2.09 2.00 3heeB1 GLU 108 HB3 -0.06 0.22 0.24 -0.04 1.99 2.34 3heeB1 GLU 108 HG2 -0.04 0.07 -0.15 -0.04 2.34 2.18 3heeB1 GLU 108 HG3 -0.05 0.01 0.06 -0.04 2.34 2.31 3heeB1 ARG 109 H -0.06 0.35 0.03 -0.55 8.46 8.23 3heeB1 ARG 109 HA -0.03 0.11 0.56 -0.75 4.34 4.23 3heeB1 ARG 109 HB2 -0.04 0.08 0.02 -0.04 1.90 1.91 3heeB1 ARG 109 HB3 -0.03 0.01 0.10 -0.04 1.80 1.84 3heeB1 ARG 109 HG2 -0.02 0.06 0.05 -0.04 1.67 1.71 3heeB1 ARG 109 HG3 -0.05 -0.06 0.13 -0.04 1.67 1.65 3heeB1 ARG 109 HD2 -0.04 -0.19 0.06 -0.04 3.22 3.00 3heeB1 ARG 109 HD3 -0.02 0.08 0.04 -0.04 3.22 3.27 3heeB1 VAL 110 H -0.05 0.29 -0.35 -0.55 8.24 7.58 3heeB1 VAL 110 HA -0.03 0.21 1.00 -0.75 4.13 4.55 3heeB1 VAL 110 HB -0.05 0.02 0.16 -0.04 2.12 2.20 3heeB1 VAL 110 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 3heeB1 VAL 110 HG23 -0.05 0.01 0.01 -0.04 0.95 0.87 3heeB1 VAL 111 H -0.05 0.45 0.19 -0.55 8.24 8.28 3heeB1 VAL 111 HA -0.04 0.15 0.88 -0.75 4.13 4.36 3heeB1 VAL 111 HB -0.06 -0.03 0.04 -0.04 2.12 2.03 3heeB1 VAL 111 HG13 -0.05 0.01 0.03 -0.04 0.97 0.92 3heeB1 VAL 111 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 3heeB1 GLY 112 H -0.04 0.12 0.12 -0.55 8.43 8.09 3heeB1 GLY 112 HA2 -0.04 0.20 0.62 -0.51 4.01 4.27 3heeB1 GLY 112 HA3 -0.03 0.01 0.32 -0.51 4.01 3.79 3heeB1 LEU 113 H -0.04 0.18 0.14 -0.55 8.37 8.10 3heeB1 LEU 113 HA -0.07 0.11 0.09 -0.75 4.35 3.73 3heeB1 LEU 113 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 3heeB1 LEU 113 HB3 -0.04 -0.04 0.17 -0.04 1.64 1.69 3heeB1 LEU 113 HG -0.06 0.01 -0.29 -0.04 1.64 1.26 3heeB1 LEU 113 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 3heeB1 LEU 113 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.83 3heeB1 ASP 114 H -0.04 0.12 0.01 -0.55 8.40 7.94 3heeB1 ASP 114 HA -0.06 0.12 0.42 -0.75 4.63 4.35 3heeB1 ASP 114 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.65 3heeB1 ASP 114 HB3 -0.02 0.08 0.03 -0.04 2.70 2.74 3heeB1 LEU 115 H -0.04 0.05 -0.34 -0.55 8.37 7.49 3heeB1 LEU 115 HA -0.04 0.08 0.52 -0.75 4.35 4.16 3heeB1 LEU 115 HB2 -0.03 0.00 0.08 -0.04 1.64 1.65 3heeB1 LEU 115 HB3 -0.04 0.05 0.06 -0.04 1.64 1.66 3heeB1 LEU 115 HG -0.04 0.00 -0.34 -0.04 1.64 1.22 3heeB1 LEU 115 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 3heeB1 LEU 115 HD23 -0.03 0.05 0.07 -0.04 0.89 0.94 3heeB1 ALA 116 H -0.08 0.55 -0.20 -0.55 8.40 8.13 3heeB1 ALA 116 HA -0.10 0.01 0.28 -0.75 4.34 3.78 3heeB1 ALA 116 HB3 -0.11 0.03 -0.03 -0.04 1.41 1.27 3heeB1 LEU 117 H -0.17 0.62 -0.04 -0.55 8.37 8.24 3heeB1 LEU 117 HA -0.48 0.04 0.58 -0.75 4.35 3.73 3heeB1 LEU 117 HB2 -0.20 0.05 0.06 -0.04 1.64 1.51 3heeB1 LEU 117 HB3 -0.62 0.03 0.00 -0.04 1.64 1.00 3heeB1 LEU 117 HG -0.21 0.08 -0.02 -0.04 1.64 1.46 3heeB1 LEU 117 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 3heeB1 LEU 117 HD23 -0.47 -0.00 -0.12 -0.04 0.89 0.25 3heeB1 ASP 118 H -0.10 0.44 -0.30 -0.55 8.40 7.89 3heeB1 ASP 118 HA -0.02 0.06 0.46 -0.75 4.63 4.38 3heeB1 ASP 118 HB2 -0.03 0.15 0.21 -0.04 2.71 2.99 3heeB1 ASP 118 HB3 -0.02 -0.06 -0.03 -0.04 2.70 2.55 3heeB1 ILE 119 H -0.06 0.56 -0.09 -0.55 8.25 8.11 3heeB1 ILE 119 HA 0.01 -0.07 0.47 -0.75 4.18 3.84 3heeB1 ILE 119 HB -0.09 0.15 0.08 -0.04 1.89 1.99 3heeB1 ILE 119 HG12 -0.02 -0.22 -0.51 -0.04 1.49 0.70 3heeB1 ILE 119 HG13 -0.04 0.20 -0.07 -0.04 1.21 1.26 3heeB1 ILE 119 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.61 3heeB1 ILE 119 HD13 -0.06 0.03 -0.39 -0.04 0.88 0.42 3heeB1 VAL 120 H -0.11 0.61 -0.16 -0.55 8.24 8.04 3heeB1 VAL 120 HA 0.03 0.02 0.34 -0.75 4.13 3.76 3heeB1 VAL 120 HB -0.26 0.06 0.10 -0.04 2.12 1.98 3heeB1 VAL 120 HG13 0.10 0.01 -0.23 -0.04 0.97 0.82 3heeB1 VAL 120 HG23 -0.16 0.03 -0.06 -0.04 0.95 0.71 3heeB1 ASP 121 H -0.01 0.56 -0.14 -0.55 8.40 8.27 3heeB1 ASP 121 HA 0.24 0.06 0.42 -0.75 4.63 4.60 3heeB1 ASP 121 HB2 0.24 0.04 0.11 -0.04 2.71 3.07 3heeB1 ASP 121 HB3 0.09 0.04 0.17 -0.04 2.70 2.96 3heeB1 THR 122 H 0.09 0.47 -0.23 -0.55 8.28 8.06 3heeB1 THR 122 HA 0.07 0.02 0.29 -0.75 4.39 4.02 3heeB1 THR 122 HB 0.09 0.05 0.15 -0.04 4.32 4.56 3heeB1 THR 122 HG23 0.05 0.01 -0.08 -0.04 1.22 1.15 3heeB1 TRP 123 H 0.28 0.52 -0.22 -0.55 7.97 8.01 3heeB1 TRP 123 HA -0.02 0.02 0.26 -0.75 4.62 4.12 3heeB1 TRP 123 HB2 -0.04 -0.02 0.10 -0.04 3.23 3.24 3heeB1 TRP 123 HB3 -0.03 0.13 0.08 -0.04 3.23 3.38 3heeB1 TRP 123 HD1 -0.04 0.00 0.07 -0.04 7.22 7.20 3heeB1 TRP 123 HE1 -0.04 -0.04 -0.14 -0.04 10.20 9.94 3heeB1 TRP 123 HE3 -0.04 0.05 -0.18 -0.04 7.59 7.38 3heeB1 TRP 123 HZ2 -0.03 -0.03 -0.69 -0.04 7.44 6.65 3heeB1 TRP 123 HZ3 -0.04 -0.02 -0.19 -0.04 7.13 6.84 3heeB1 TRP 123 HH2 -0.02 0.05 -0.20 -0.04 7.19 6.97 3heeB1 LEU 124 H 0.21 0.48 -0.21 -0.55 8.37 8.31 3heeB1 LEU 124 HA -0.17 0.06 0.32 -0.75 4.35 3.80 3heeB1 LEU 124 HB2 0.15 0.05 0.08 -0.04 1.64 1.88 3heeB1 LEU 124 HB3 0.11 -0.00 0.01 -0.04 1.64 1.71 3heeB1 LEU 124 HG 0.31 0.04 -0.03 -0.04 1.64 1.92 3heeB1 LEU 124 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.68 3heeB1 LEU 124 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3heeB1 LYS 125 H 0.03 0.20 -0.40 -0.55 8.42 7.70 3heeB1 LYS 125 HA 0.01 0.13 0.65 -0.75 4.32 4.35 3heeB1 LYS 125 HB2 0.04 0.04 0.04 -0.04 1.87 1.94 3heeB1 LYS 125 HB3 0.02 -0.09 0.02 -0.04 1.79 1.69 3heeB1 LYS 125 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.43 3heeB1 LYS 125 HG3 0.09 0.07 -0.03 -0.04 1.46 1.55 3heeB1 LYS 125 HD2 0.06 -0.02 -0.11 -0.04 1.69 1.58 3heeB1 LYS 125 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 3heeB1 LYS 125 HE2 0.09 -0.07 -0.06 -0.04 2.99 2.91 3heeB1 LYS 125 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 3heeB1 ALA 126 H -0.09 0.26 -0.18 -0.55 8.40 7.85 3heeB1 ALA 126 HA -0.04 -0.00 0.54 -0.75 4.34 4.09 3heeB1 ALA 126 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.41 3heeB1 GLU 127 H -0.03 0.09 0.14 -0.55 8.60 8.26 3heeB1 GLU 127 HA -0.03 0.22 0.95 -0.75 4.29 4.69 3heeB1 GLU 127 HB2 -0.01 -0.08 0.04 -0.04 2.09 2.01 3heeB1 GLU 127 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 3heeB1 GLU 127 HG2 -0.03 0.14 -0.25 -0.04 2.34 2.15 3heeB1 GLU 127 HG3 -0.02 0.03 -0.29 -0.04 2.34 2.01 3heeB1 PHE 128 H 0.14 0.15 0.07 -0.55 8.34 8.15 3heeB1 PHE 128 HA -0.03 0.18 0.49 -0.75 4.62 4.50 3heeB1 PHE 128 HB2 -0.04 0.10 0.14 -0.04 3.15 3.31 3heeB1 PHE 128 HB3 -0.02 -0.03 0.12 -0.04 3.06 3.09 3heeB1 PHE 128 HD2 0.00 0.13 -0.05 -0.04 7.28 7.33 3heeB1 PHE 128 HE2 0.05 0.12 -0.14 -0.04 7.38 7.36 3heeB1 PHE 128 HZ 0.06 -0.02 -0.41 -0.04 7.32 6.91 3heeB1 GLN 129 H -0.37 0.51 0.34 -0.55 8.47 8.40 3heeB1 GLN 129 HA -0.16 0.17 0.77 -0.75 4.36 4.38 3heeB1 GLN 129 HB2 -0.11 0.13 0.16 -0.04 2.15 2.30 3heeB1 GLN 129 HB3 -0.02 -0.10 0.15 -0.04 2.02 2.01 3heeB1 GLN 129 HG2 -0.03 0.13 0.08 -0.04 2.40 2.54 3heeB1 GLN 129 HG3 0.00 -0.10 0.04 -0.04 2.39 2.29 3heeB1 GLN 129 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.79 3heeB1 GLN 129 HE22 -0.02 0.44 -0.10 -0.04 7.69 7.97 3heeB1 GLY 130 H -1.94 0.08 -0.05 -0.55 8.43 5.97 3heeB1 GLY 130 HA2 -0.71 0.03 0.27 -0.51 4.01 3.08 3heeB1 GLY 130 HA3 -0.33 0.07 0.25 -0.51 4.01 3.49 3heeB1 GLY 131 H -0.10 0.15 0.19 -0.55 8.43 8.13 3heeB1 GLY 131 HA2 -0.08 0.08 0.40 -0.51 4.01 3.90 3heeB1 GLY 131 HA3 -0.13 0.14 0.46 -0.51 4.01 3.97 3heeB1 ARG 132 H -0.25 0.22 0.25 -0.55 8.46 8.14 3heeB1 ARG 132 HA -0.12 0.04 0.33 -0.75 4.34 3.83 3heeB1 ARG 132 HB2 -0.18 0.02 0.14 -0.04 1.90 1.83 3heeB1 ARG 132 HB3 -0.17 0.02 0.17 -0.04 1.80 1.77 3heeB1 ARG 132 HG2 -0.59 -0.00 0.18 -0.04 1.67 1.22 3heeB1 ARG 132 HG3 -0.84 0.06 -0.05 -0.04 1.67 0.79 3heeB1 ARG 132 HD2 -0.19 -0.00 0.02 -0.04 3.22 3.01 3heeB1 ARG 132 HD3 -0.19 -0.00 0.06 -0.04 3.22 3.05 3heeB1 HIS 133 H -0.38 0.43 -0.43 -0.55 8.41 7.49 3heeB1 HIS 133 HA 0.02 0.04 0.37 -0.75 4.63 4.31 3heeB1 HIS 133 HB2 -0.17 0.02 0.07 -0.04 3.26 3.14 3heeB1 HIS 133 HB3 0.21 0.36 0.23 -0.04 3.20 3.95 3heeB1 HIS 133 HD2 -0.27 -0.01 -0.00 -0.04 6.97 6.64 3heeB1 HIS 133 HE1 -0.18 -0.01 0.01 -0.04 7.75 7.52 3heeB1 ALA 134 H 0.05 0.24 -0.47 -0.55 8.40 7.68 3heeB1 ALA 134 HA 0.41 0.13 0.58 -0.75 4.34 4.70 3heeB1 ALA 134 HB3 0.15 0.01 0.05 -0.04 1.41 1.57 3heeB1 THR 135 H 0.02 0.35 -0.17 -0.55 8.28 7.93 3heeB1 THR 135 HA 0.03 0.04 0.43 -0.75 4.39 4.13 3heeB1 THR 135 HB -0.02 0.18 0.13 -0.04 4.32 4.57 3heeB1 THR 135 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 3heeB1 ARG 136 H 0.04 0.50 -0.13 -0.55 8.46 8.32 3heeB1 ARG 136 HA 0.04 0.00 0.58 -0.75 4.34 4.21 3heeB1 ARG 136 HB2 0.09 0.12 0.14 -0.04 1.90 2.21 3heeB1 ARG 136 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 3heeB1 ARG 136 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 3heeB1 ARG 136 HG3 0.00 0.04 0.08 -0.04 1.67 1.75 3heeB1 ARG 136 HD2 0.00 0.02 -0.10 -0.04 3.22 3.10 3heeB1 ARG 136 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.18 3heeB1 VAL 137 H 0.13 0.61 -0.06 -0.55 8.24 8.37 3heeB1 VAL 137 HA 0.04 0.01 0.55 -0.75 4.13 3.98 3heeB1 VAL 137 HB 0.08 0.01 0.17 -0.04 2.12 2.35 3heeB1 VAL 137 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.81 3heeB1 VAL 137 HG23 0.03 0.07 0.03 -0.04 0.95 1.03 3heeB1 GLY 138 H 0.06 0.67 -0.18 -0.55 8.43 8.42 3heeB1 GLY 138 HA2 0.02 0.00 0.47 -0.51 4.01 4.00 3heeB1 GLY 138 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 3heeB1 LYS 139 H 0.03 0.48 -0.13 -0.55 8.42 8.25 3heeB1 LYS 139 HA 0.02 -0.01 0.50 -0.75 4.32 4.08 3heeB1 LYS 139 HB2 0.03 0.16 0.16 -0.04 1.87 2.18 3heeB1 LYS 139 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 3heeB1 LYS 139 HG2 0.02 -0.05 0.05 -0.04 1.46 1.43 3heeB1 LYS 139 HG3 0.02 0.21 0.09 -0.04 1.46 1.73 3heeB1 LYS 139 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3heeB1 LYS 139 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 3heeB1 LYS 139 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3heeB1 LYS 139 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3heeB1 ILE 140 H 0.03 0.49 -0.17 -0.55 8.25 8.05 3heeB1 ILE 140 HA 0.03 -0.00 0.59 -0.75 4.18 4.04 3heeB1 ILE 140 HB 0.02 0.27 0.23 -0.04 1.89 2.38 3heeB1 ILE 140 HG12 0.03 -0.08 0.05 -0.04 1.49 1.45 3heeB1 ILE 140 HG13 0.04 0.18 0.08 -0.04 1.21 1.47 3heeB1 ILE 140 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.89 3heeB1 ILE 140 HD13 0.03 -0.01 0.03 -0.04 0.88 0.88 3heeB1 GLY 141 H 0.02 0.47 -0.13 -0.55 8.43 8.25 3heeB1 GLY 141 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 3heeB1 GLY 141 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 3heeB1 GLU 142 H 0.02 0.35 -0.26 -0.55 8.60 8.16 3heeB1 GLU 142 HA 0.01 0.03 0.47 -0.75 4.29 4.04 3heeB1 GLU 142 HB2 0.02 0.23 0.16 -0.04 2.09 2.45 3heeB1 GLU 142 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 3heeB1 GLU 142 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3heeB1 GLU 142 HG3 0.01 0.15 -0.02 -0.04 2.34 2.44 3heeB1 ILE 143 H 0.04 0.41 -0.23 -0.55 8.25 7.92 3heeB1 ILE 143 HA 0.09 0.01 0.61 -0.75 4.18 4.14 3heeB1 ILE 143 HB 0.07 0.13 0.19 -0.04 1.89 2.23 3heeB1 ILE 143 HG12 0.08 -0.07 0.05 -0.04 1.49 1.52 3heeB1 ILE 143 HG13 0.05 0.23 0.16 -0.04 1.21 1.61 3heeB1 ILE 143 HG23 0.19 -0.02 -0.03 -0.04 0.93 1.03 3heeB1 ILE 143 HD13 0.05 -0.03 0.03 -0.04 0.88 0.88 3heeB1 GLU 144 H 0.05 0.47 -0.03 -0.55 8.60 8.54 3heeB1 GLU 144 HA 0.09 0.02 0.33 -0.75 4.29 3.98 3heeB1 GLU 144 HB2 0.03 0.12 0.19 -0.04 2.09 2.38 3heeB1 GLU 144 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 3heeB1 GLU 144 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 3heeB1 GLU 144 HG3 0.04 0.09 0.07 -0.04 2.34 2.49 3heeB1 LYS 145 H 0.02 0.56 -0.23 -0.55 8.42 8.22 3heeB1 LYS 145 HA 0.00 -0.00 0.43 -0.75 4.32 4.00 3heeB1 LYS 145 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 3heeB1 LYS 145 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 3heeB1 LYS 145 HG2 0.01 0.20 0.09 -0.04 1.46 1.72 3heeB1 LYS 145 HG3 0.00 -0.07 -0.00 -0.04 1.46 1.35 3heeB1 LYS 145 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 3heeB1 LYS 145 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 3heeB1 LYS 145 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3heeB1 LYS 145 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3heeB1 LYS 146 H -0.03 0.52 -0.16 -0.55 8.42 8.19 3heeB1 LYS 146 HA -0.16 -0.02 0.48 -0.75 4.32 3.87 3heeB1 LYS 146 HB2 -0.13 -0.03 0.16 -0.04 1.87 1.83 3heeB1 LYS 146 HB3 -0.19 0.11 0.23 -0.04 1.79 1.91 3heeB1 LYS 146 HG2 -1.07 0.01 -0.14 -0.04 1.46 0.22 3heeB1 LYS 146 HG3 -0.32 -0.04 0.07 -0.04 1.46 1.12 3heeB1 LYS 146 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.53 3heeB1 LYS 146 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.49 3heeB1 LYS 146 HE2 -0.26 -0.00 -0.01 -0.04 2.99 2.67 3heeB1 LYS 146 HE3 -0.15 -0.01 0.01 -0.04 2.99 2.79 3heeB1 TYR 147 H 0.05 0.41 -0.19 -0.55 8.29 8.01 3heeB1 TYR 147 HA 0.00 0.09 0.50 -0.75 4.56 4.40 3heeB1 TYR 147 HB2 0.00 0.07 0.06 -0.04 3.06 3.15 3heeB1 TYR 147 HB3 0.00 -0.07 0.13 -0.04 2.98 3.00 3heeB1 TYR 147 HD2 0.00 0.10 0.01 -0.04 7.15 7.22 3heeB1 TYR 147 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 3heeB1 SER 148 H 0.02 0.23 -0.52 -0.55 8.46 7.64 3heeB1 SER 148 HA 0.04 0.05 0.24 -0.75 4.49 4.06 3heeB1 SER 148 HB2 0.02 0.26 0.14 -0.04 3.95 4.34 3heeB1 SER 148 HB3 0.00 0.06 0.12 -0.04 3.93 4.07