============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 7 0.840 30.234 7.477 -12.243 -99.200 -91.000 TYR 9 0.840 29.593 7.105 -2.029 -99.200 -91.000 HIS 14 0.900 18.479 3.530 -0.242 -99.200 -91.000 TYR 27 0.840 19.880 6.923 -15.348 -99.200 -91.000 PHE 32 1.000 25.407 -0.987 -7.448 -99.200 -91.000 PHE 36 1.000 32.086 2.265 3.988 -99.200 -91.000 PHE 41 1.000 33.573 11.097 -5.680 -99.200 -91.000 TYR 48 0.840 29.027 7.819 -17.679 -99.200 -91.000 PHE 50 1.000 28.731 10.559 -8.973 -99.200 -91.000 PHE 51 1.000 19.272 8.351 -5.787 -99.200 -91.000 TYR 64 0.840 22.449 16.398 -2.744 -99.200 -91.000 PHE 72 1.000 31.493 13.987 -10.577 -99.200 -91.000 HIS 79 0.900 9.065 1.260 -10.335 -99.200 -91.000 TYR 101 0.840 2.639 -0.796 -7.483 -99.200 -91.000 HIS 124 0.900 -5.175 16.889 1.125 -99.200 -91.000 PHE 131 1.000 20.181 16.015 2.049 -99.200 -91.000 HIS 133 0.900 14.251 5.911 4.788 -99.200 -91.000 PHE 151 1.000 13.941 5.747 9.880 -99.200 -91.000 PHE 186 1.000 8.279 12.745 19.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vheA1 ALA 2 HA 0.00 -0.09 0.20 -0.75 4.34 3.69 2vheA1 ALA 2 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37 2vheA1 ARG 3 H -0.04 0.05 0.09 -0.55 8.46 8.00 2vheA1 ARG 3 HA 0.07 -0.05 0.49 -0.75 4.34 4.10 2vheA1 ARG 3 HB2 -0.29 0.07 0.05 -0.04 1.90 1.69 2vheA1 ARG 3 HB3 -0.26 -0.00 0.09 -0.04 1.80 1.59 2vheA1 ARG 3 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 2vheA1 ARG 3 HG3 -0.08 -0.02 0.11 -0.04 1.67 1.64 2vheA1 ARG 3 HD2 -0.20 0.09 0.03 -0.04 3.22 3.10 2vheA1 ARG 3 HD3 -0.20 -0.01 0.01 -0.04 3.22 2.98 2vheA1 THR 4 H 0.20 -0.03 0.21 -0.55 8.28 8.11 2vheA1 THR 4 HA 0.10 0.18 0.67 -0.75 4.39 4.59 2vheA1 THR 4 HB 0.34 -0.11 0.29 -0.04 4.32 4.80 2vheA1 THR 4 HG23 0.15 0.03 0.08 -0.04 1.22 1.45 2vheA1 GLU 5 H 0.15 0.09 0.21 -0.55 8.60 8.51 2vheA1 GLU 5 HA 0.00 0.15 0.54 -0.75 4.29 4.23 2vheA1 GLU 5 HB2 0.08 0.01 0.19 -0.04 2.09 2.33 2vheA1 GLU 5 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2vheA1 GLU 5 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 2vheA1 GLU 5 HG3 -0.01 0.02 0.11 -0.04 2.34 2.41 2vheA1 LYS 6 H -0.14 0.04 0.07 -0.55 8.42 7.84 2vheA1 LYS 6 HA -0.20 0.23 1.06 -0.75 4.32 4.65 2vheA1 LYS 6 HB2 -1.69 -0.01 -0.04 -0.04 1.87 0.09 2vheA1 LYS 6 HB3 -0.66 0.03 0.03 -0.04 1.79 1.15 2vheA1 LYS 6 HG2 -0.28 0.03 -0.13 -0.04 1.46 1.04 2vheA1 LYS 6 HG3 -0.34 -0.10 -0.16 -0.04 1.46 0.82 2vheA1 LYS 6 HD2 -0.85 0.02 -0.08 -0.04 1.69 0.74 2vheA1 LYS 6 HD3 -0.36 -0.00 -0.11 -0.04 1.68 1.17 2vheA1 LYS 6 HE2 -0.10 0.01 -0.08 -0.04 2.99 2.78 2vheA1 LYS 6 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2vheA1 ILE 7 H -0.45 0.52 0.28 -0.55 8.25 8.06 2vheA1 ILE 7 HA -0.37 0.24 0.77 -0.75 4.18 4.08 2vheA1 ILE 7 HB -1.18 0.04 -0.24 -0.04 1.89 0.46 2vheA1 ILE 7 HG12 -0.29 0.09 -0.46 -0.04 1.49 0.79 2vheA1 ILE 7 HG13 -0.27 0.01 -0.37 -0.04 1.21 0.54 2vheA1 ILE 7 HG23 -0.57 -0.01 -0.13 -0.04 0.93 0.18 2vheA1 ILE 7 HD13 -0.47 -0.02 -0.29 -0.04 0.88 0.06 2vheA1 TYR 8 H -0.42 0.70 0.22 -0.55 8.29 8.24 2vheA1 TYR 8 HA -0.38 0.25 0.93 -0.75 4.56 4.61 2vheA1 TYR 8 HB2 -1.73 -0.01 0.20 -0.04 3.06 1.48 2vheA1 TYR 8 HB3 -0.77 -0.05 -0.02 -0.04 2.98 2.09 2vheA1 TYR 8 HD2 -0.54 0.10 -0.06 -0.04 7.15 6.60 2vheA1 TYR 8 HE2 0.02 0.08 -0.04 -0.04 6.85 6.87 2vheA1 ILE 9 H -0.23 0.52 0.11 -0.55 8.25 8.09 2vheA1 ILE 9 HA 0.04 0.17 0.91 -0.75 4.18 4.55 2vheA1 ILE 9 HB -0.62 -0.06 0.03 -0.04 1.89 1.20 2vheA1 ILE 9 HG12 -0.45 0.01 -0.25 -0.04 1.49 0.76 2vheA1 ILE 9 HG13 -0.49 -0.01 -0.16 -0.04 1.21 0.51 2vheA1 ILE 9 HG23 0.07 0.03 -0.16 -0.04 0.93 0.83 2vheA1 ILE 9 HD13 -0.17 0.02 -0.27 -0.04 0.88 0.41 2vheA1 TYR 10 H 0.26 0.74 0.31 -0.55 8.29 9.05 2vheA1 TYR 10 HA 0.13 0.26 0.95 -0.75 4.56 5.15 2vheA1 TYR 10 HB2 0.19 0.04 0.03 -0.04 3.06 3.28 2vheA1 TYR 10 HB3 0.10 -0.04 0.21 -0.04 2.98 3.22 2vheA1 TYR 10 HD2 0.11 0.00 -0.20 -0.04 7.15 7.03 2vheA1 TYR 10 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.73 2vheA1 GLY 11 H -0.23 0.51 0.29 -0.55 8.43 8.45 2vheA1 GLY 11 HA2 0.05 -0.17 0.50 -0.51 4.01 3.89 2vheA1 GLY 11 HA3 0.18 0.37 0.76 -0.51 4.01 4.81 2vheA1 ALA 12 H 0.06 0.01 0.17 -0.55 8.40 8.09 2vheA1 ALA 12 HA 0.00 0.27 0.81 -0.75 4.34 4.67 2vheA1 ALA 12 HB3 -0.14 0.02 -0.07 -0.04 1.41 1.18 2vheA1 SER 13 H 0.05 -0.12 0.08 -0.55 8.46 7.93 2vheA1 SER 13 HA -0.02 0.23 0.62 -0.75 4.49 4.56 2vheA1 SER 13 HB2 0.02 0.05 0.22 -0.04 3.95 4.19 2vheA1 SER 13 HB3 0.04 0.03 0.17 -0.04 3.93 4.13 2vheA1 GLY 14 H 0.02 0.20 0.13 -0.55 8.43 8.23 2vheA1 GLY 14 HA2 0.03 0.14 0.48 -0.51 4.01 4.15 2vheA1 GLY 14 HA3 0.06 0.09 0.33 -0.51 4.01 3.98 2vheA1 HIS 15 H 0.18 0.07 -0.16 -0.55 8.41 7.96 2vheA1 HIS 15 HA 0.08 0.09 0.35 -0.75 4.63 4.39 2vheA1 HIS 15 HB2 0.08 -0.05 0.02 -0.04 3.26 3.28 2vheA1 HIS 15 HB3 0.10 0.09 -0.12 -0.04 3.20 3.23 2vheA1 HIS 15 HD2 0.08 -0.03 -0.02 -0.04 6.97 6.96 2vheA1 HIS 15 HE1 0.15 0.15 -0.12 -0.04 7.75 7.90 2vheA1 GLY 16 H 0.15 0.01 -0.55 -0.55 8.43 7.49 2vheA1 GLY 16 HA2 0.16 0.04 0.31 -0.51 4.01 4.01 2vheA1 GLY 16 HA3 0.26 0.18 0.13 -0.51 4.01 4.07 2vheA1 LEU 17 H 0.07 0.36 -0.26 -0.55 8.37 7.99 2vheA1 LEU 17 HA 0.17 0.06 0.31 -0.75 4.35 4.14 2vheA1 LEU 17 HB2 0.03 0.10 0.12 -0.04 1.64 1.84 2vheA1 LEU 17 HB3 0.03 -0.01 0.01 -0.04 1.64 1.62 2vheA1 LEU 17 HG -0.03 0.11 -0.14 -0.04 1.64 1.54 2vheA1 LEU 17 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 2vheA1 LEU 17 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.66 2vheA1 VAL 18 H 0.02 0.33 -0.23 -0.55 8.24 7.80 2vheA1 VAL 18 HA 0.00 0.07 0.46 -0.75 4.13 3.91 2vheA1 VAL 18 HB 0.00 -0.02 0.07 -0.04 2.12 2.12 2vheA1 VAL 18 HG13 0.04 0.03 0.00 -0.04 0.97 1.00 2vheA1 VAL 18 HG23 -0.03 0.04 0.00 -0.04 0.95 0.92 2vheA1 CYS 19 H -0.10 0.47 -0.17 -0.55 8.50 8.14 2vheA1 CYS 19 HA -0.18 -0.00 0.33 -0.75 4.58 3.96 2vheA1 CYS 19 HB2 -0.03 0.13 0.09 -0.04 2.97 3.12 2vheA1 CYS 19 HB3 -0.14 -0.02 -0.12 -0.04 2.97 2.64 2vheA1 GLU 20 H 0.03 0.59 -0.24 -0.55 8.60 8.43 2vheA1 GLU 20 HA -0.14 -0.00 0.40 -0.75 4.29 3.79 2vheA1 GLU 20 HB2 0.14 0.00 0.06 -0.04 2.09 2.25 2vheA1 GLU 20 HB3 0.14 0.18 0.14 -0.04 1.99 2.41 2vheA1 GLU 20 HG2 0.03 0.02 -0.30 -0.04 2.34 2.05 2vheA1 GLU 20 HG3 -0.05 -0.05 -0.03 -0.04 2.34 2.16 2vheA1 ASP 21 H 0.01 0.43 -0.18 -0.55 8.40 8.11 2vheA1 ASP 21 HA 0.01 0.03 0.37 -0.75 4.63 4.28 2vheA1 ASP 21 HB2 0.01 0.11 0.23 -0.04 2.71 3.02 2vheA1 ASP 21 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 2vheA1 VAL 22 H -0.04 0.49 -0.21 -0.55 8.24 7.94 2vheA1 VAL 22 HA 0.07 -0.01 0.41 -0.75 4.13 3.84 2vheA1 VAL 22 HB -0.13 0.09 0.01 -0.04 2.12 2.06 2vheA1 VAL 22 HG13 -0.03 0.00 -0.39 -0.04 0.97 0.50 2vheA1 VAL 22 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 2vheA1 ALA 23 H -0.11 0.63 -0.11 -0.55 8.40 8.26 2vheA1 ALA 23 HA 0.07 -0.00 0.40 -0.75 4.34 4.05 2vheA1 ALA 23 HB3 -0.22 0.02 0.01 -0.04 1.41 1.17 2vheA1 LYS 24 H -0.03 0.58 -0.19 -0.55 8.42 8.22 2vheA1 LYS 24 HA 0.01 0.22 0.35 -0.75 4.32 4.15 2vheA1 LYS 24 HB2 -0.01 0.05 0.09 -0.04 1.87 1.97 2vheA1 LYS 24 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.70 2vheA1 LYS 24 HG2 -0.03 0.13 -0.04 -0.04 1.46 1.47 2vheA1 LYS 24 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.26 2vheA1 LYS 24 HD2 -0.01 0.22 -0.13 -0.04 1.69 1.73 2vheA1 LYS 24 HD3 -0.04 -0.14 -0.16 -0.04 1.68 1.30 2vheA1 LYS 24 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.81 2vheA1 LYS 24 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2vheA1 ASN 25 H -0.03 0.43 -0.22 -0.55 8.53 8.17 2vheA1 ASN 25 HA -0.09 0.02 0.48 -0.75 4.76 4.42 2vheA1 ASN 25 HB2 -0.11 -0.00 0.15 -0.04 2.88 2.88 2vheA1 ASN 25 HB3 -0.18 0.13 0.21 -0.04 2.79 2.91 2vheA1 ASN 25 HD21 -0.30 -0.04 0.07 -0.04 7.03 6.71 2vheA1 ASN 25 HD22 -0.16 0.05 0.09 -0.04 7.74 7.67 2vheA1 MET 26 H -0.04 0.40 -0.26 -0.55 8.47 8.02 2vheA1 MET 26 HA -0.09 0.04 0.50 -0.75 4.52 4.21 2vheA1 MET 26 HB2 0.07 0.08 0.12 -0.04 2.15 2.38 2vheA1 MET 26 HB3 -0.08 -0.05 0.12 -0.04 2.03 1.98 2vheA1 MET 26 HG2 -0.06 0.10 0.04 -0.04 2.63 2.68 2vheA1 MET 26 HG3 -0.04 0.17 -0.03 -0.04 2.56 2.62 2vheA1 MET 26 HE3 -0.00 0.04 0.06 -0.04 2.10 2.15 2vheA1 GLY 27 H -0.05 0.35 -0.59 -0.55 8.43 7.60 2vheA1 GLY 27 HA2 -0.07 0.03 0.25 -0.51 4.01 3.71 2vheA1 GLY 27 HA3 -0.12 0.10 0.75 -0.51 4.01 4.22 2vheA1 TYR 28 H 0.04 0.35 -0.05 -0.55 8.29 8.08 2vheA1 TYR 28 HA -0.08 0.14 0.58 -0.75 4.56 4.45 2vheA1 TYR 28 HB2 -0.11 -0.03 -0.22 -0.04 3.06 2.66 2vheA1 TYR 28 HB3 -0.13 -0.06 -0.19 -0.04 2.98 2.56 2vheA1 TYR 28 HD2 -0.10 0.09 -0.20 -0.04 7.15 6.90 2vheA1 TYR 28 HE2 -0.04 -0.05 -0.08 -0.04 6.85 6.64 2vheA1 LYS 29 H 0.03 0.46 0.31 -0.55 8.42 8.66 2vheA1 LYS 29 HA -0.02 0.12 0.46 -0.75 4.32 4.13 2vheA1 LYS 29 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 2vheA1 LYS 29 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.67 2vheA1 LYS 29 HG2 -0.04 0.13 0.11 -0.04 1.46 1.63 2vheA1 LYS 29 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 2vheA1 LYS 29 HD2 -0.03 -0.07 0.03 -0.04 1.69 1.58 2vheA1 LYS 29 HD3 -0.03 0.09 -0.10 -0.04 1.68 1.60 2vheA1 LYS 29 HE2 -0.03 -0.07 0.02 -0.04 2.99 2.87 2vheA1 LYS 29 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2vheA1 GLU 30 H -0.06 0.27 0.08 -0.55 8.60 8.33 2vheA1 GLU 30 HA -0.09 0.13 0.69 -0.75 4.29 4.27 2vheA1 GLU 30 HB2 -0.10 0.07 -0.20 -0.04 2.09 1.82 2vheA1 GLU 30 HB3 -0.20 -0.08 -0.03 -0.04 1.99 1.64 2vheA1 CYS 31 H -0.14 0.22 0.09 -0.55 8.50 8.12 2vheA1 CYS 31 HA -0.36 0.26 0.94 -0.75 4.58 4.67 2vheA1 CYS 31 HB2 -0.25 -0.02 0.10 -0.04 2.97 2.76 2vheA1 CYS 31 HB3 -0.56 -0.02 -0.05 -0.04 2.97 2.31 2vheA1 ILE 32 H -0.38 0.79 0.27 -0.55 8.25 8.38 2vheA1 ILE 32 HA -0.09 0.14 0.93 -0.75 4.18 4.40 2vheA1 ILE 32 HB -0.23 -0.02 0.08 -0.04 1.89 1.67 2vheA1 ILE 32 HG12 -0.17 0.03 -0.13 -0.04 1.49 1.18 2vheA1 ILE 32 HG13 -0.36 -0.06 -0.29 -0.04 1.21 0.46 2vheA1 ILE 32 HG23 0.09 0.02 -0.15 -0.04 0.93 0.84 2vheA1 ILE 32 HD13 -0.51 0.00 -0.14 -0.04 0.88 0.19 2vheA1 PHE 33 H 0.16 0.17 0.10 -0.55 8.34 8.22 2vheA1 PHE 33 HA -0.01 0.25 0.61 -0.75 4.62 4.72 2vheA1 PHE 33 HB2 -0.02 -0.02 0.13 -0.04 3.15 3.20 2vheA1 PHE 33 HB3 -0.02 -0.07 -0.11 -0.04 3.06 2.81 2vheA1 PHE 33 HD2 -0.02 0.06 -0.06 -0.04 7.28 7.23 2vheA1 PHE 33 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.26 2vheA1 PHE 33 HZ -0.03 -0.01 -0.14 -0.04 7.32 7.11 2vheA1 LEU 34 H 0.09 0.65 0.29 -0.55 8.37 8.86 2vheA1 LEU 34 HA 0.04 0.39 0.80 -0.75 4.35 4.83 2vheA1 LEU 34 HB2 0.16 -0.12 0.05 -0.04 1.64 1.68 2vheA1 LEU 34 HB3 0.13 -0.04 -0.10 -0.04 1.64 1.59 2vheA1 LEU 34 HG 0.09 0.07 -0.26 -0.04 1.64 1.50 2vheA1 LEU 34 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.76 2vheA1 LEU 34 HD23 0.03 0.07 -0.26 -0.04 0.89 0.68 2vheA1 ASP 35 H -0.04 0.59 -0.13 -0.55 8.40 8.27 2vheA1 ASP 35 HA -0.38 0.04 0.52 -0.75 4.63 4.06 2vheA1 ASP 36 H -0.38 0.16 0.04 -0.55 8.40 7.68 2vheA1 ASP 36 HA -0.09 0.14 0.22 -0.75 4.63 4.14 2vheA1 ASP 36 HB2 -0.49 -0.04 0.07 -0.04 2.71 2.21 2vheA1 ASP 36 HB3 -0.23 0.10 0.14 -0.04 2.70 2.67 2vheA1 PHE 37 H -0.00 -0.15 -0.97 -0.55 8.34 6.66 2vheA1 PHE 37 HA 0.00 0.23 0.42 -0.75 4.62 4.52 2vheA1 PHE 37 HB2 -0.03 -0.16 0.03 -0.04 3.15 2.95 2vheA1 PHE 37 HB3 -0.01 0.09 -0.07 -0.04 3.06 3.03 2vheA1 PHE 37 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 2vheA1 PHE 37 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 2vheA1 PHE 37 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 2vheA1 LYS 38 H 0.13 -0.07 -0.03 -0.55 8.42 7.90 2vheA1 LYS 38 HA 0.05 0.22 0.29 -0.75 4.32 4.12 2vheA1 LYS 38 HB2 0.04 -0.10 0.03 -0.04 1.87 1.79 2vheA1 LYS 38 HB3 0.02 0.02 0.23 -0.04 1.79 2.02 2vheA1 LYS 38 HG2 0.07 0.02 -0.22 -0.04 1.46 1.29 2vheA1 LYS 38 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2vheA1 LYS 38 HD2 0.03 -0.06 0.07 -0.04 1.69 1.69 2vheA1 LYS 38 HD3 0.03 -0.03 0.16 -0.04 1.68 1.80 2vheA1 LYS 38 HE2 0.05 -0.08 0.11 -0.04 2.99 3.02 2vheA1 LYS 38 HE3 0.08 0.73 0.38 -0.04 2.99 4.14 2vheA1 GLY 39 H 0.02 0.24 0.05 -0.55 8.43 8.20 2vheA1 GLY 39 HA2 0.01 0.18 0.20 -0.51 4.01 3.90 2vheA1 GLY 39 HA3 0.01 -0.04 0.45 -0.51 4.01 3.91 2vheA1 MET 40 H 0.03 0.16 0.12 -0.55 8.47 8.23 2vheA1 MET 40 HA 0.02 0.04 0.47 -0.75 4.52 4.30 2vheA1 MET 40 HB2 0.04 -0.01 0.18 -0.04 2.15 2.32 2vheA1 MET 40 HB3 0.05 0.10 0.17 -0.04 2.03 2.31 2vheA1 MET 40 HG2 0.02 0.06 -0.06 -0.04 2.63 2.61 2vheA1 MET 40 HG3 0.03 -0.02 0.03 -0.04 2.56 2.55 2vheA1 MET 40 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.10 2vheA1 LYS 41 H 0.01 0.12 0.14 -0.55 8.42 8.14 2vheA1 LYS 41 HA 0.02 -0.08 0.18 -0.75 4.32 3.69 2vheA1 LYS 41 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2vheA1 LYS 41 HB3 0.04 0.07 0.02 -0.04 1.79 1.88 2vheA1 LYS 41 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 2vheA1 LYS 41 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2vheA1 LYS 41 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2vheA1 LYS 41 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 2vheA1 LYS 41 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 2vheA1 LYS 41 HE3 -0.02 0.20 0.07 -0.04 2.99 3.20 2vheA1 PHE 42 H 0.26 -0.02 0.05 -0.55 8.34 8.08 2vheA1 PHE 42 HA 0.03 0.09 0.55 -0.75 4.62 4.53 2vheA1 PHE 42 HB2 0.32 -0.04 0.05 -0.04 3.15 3.44 2vheA1 PHE 42 HB3 0.14 -0.05 0.06 -0.04 3.06 3.17 2vheA1 PHE 42 HD2 0.06 -0.03 -0.17 -0.04 7.28 7.11 2vheA1 PHE 42 HE2 -0.30 0.03 -0.14 -0.04 7.38 6.93 2vheA1 PHE 42 HZ 0.10 0.10 -0.12 -0.04 7.32 7.36 2vheA1 GLU 43 H -0.66 0.25 0.17 -0.55 8.60 7.81 2vheA1 GLU 43 HA -0.33 0.13 0.57 -0.75 4.29 3.90 2vheA1 GLU 43 HB2 -0.20 0.06 0.03 -0.04 2.09 1.94 2vheA1 GLU 43 HB3 -0.16 -0.13 -0.03 -0.04 1.99 1.63 2vheA1 GLU 43 HG2 -0.07 -0.03 0.06 -0.04 2.34 2.25 2vheA1 GLU 43 HG3 -0.08 0.19 -0.18 -0.04 2.34 2.23 2vheA1 SER 44 H -0.18 0.19 0.09 -0.55 8.46 8.01 2vheA1 SER 44 HA 0.06 0.12 0.36 -0.75 4.49 4.27 2vheA1 SER 44 HB2 0.08 0.10 0.12 -0.04 3.95 4.21 2vheA1 SER 44 HB3 0.13 -0.02 0.10 -0.04 3.93 4.10 2vheA1 THR 45 H -0.10 -0.08 -0.42 -0.55 8.28 7.14 2vheA1 THR 45 HA 0.02 0.21 0.56 -0.75 4.39 4.42 2vheA1 THR 45 HB -0.01 0.03 0.06 -0.04 4.32 4.37 2vheA1 THR 45 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2vheA1 LEU 46 H -0.09 0.37 -0.35 -0.55 8.37 7.76 2vheA1 LEU 46 HA 0.00 -0.01 0.32 -0.75 4.35 3.91 2vheA1 LEU 46 HB2 -0.28 0.03 0.05 -0.04 1.64 1.40 2vheA1 LEU 46 HB3 -0.18 0.10 -0.02 -0.04 1.64 1.49 2vheA1 LEU 46 HG -0.32 -0.02 0.16 -0.04 1.64 1.41 2vheA1 LEU 46 HD13 -0.66 0.00 0.03 -0.04 0.93 0.26 2vheA1 LEU 46 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 2vheA1 PRO 47 HA 0.06 0.06 0.55 -0.51 4.44 4.60 2vheA1 PRO 47 HB2 -0.08 0.04 -0.09 -0.04 2.28 2.11 2vheA1 PRO 47 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2vheA1 PRO 47 HG2 0.23 -0.01 0.04 -0.04 2.03 2.25 2vheA1 PRO 47 HG3 0.09 0.02 0.06 -0.04 2.03 2.17 2vheA1 PRO 47 HD2 0.15 0.02 0.18 -0.04 3.68 3.99 2vheA1 PRO 47 HD3 0.07 0.15 0.14 -0.04 3.65 3.98 2vheA1 LYS 48 H 0.02 0.07 0.15 -0.55 8.42 8.10 2vheA1 LYS 48 HA 0.43 0.09 0.36 -0.75 4.32 4.45 2vheA1 LYS 48 HB2 0.11 0.02 0.14 -0.04 1.87 2.10 2vheA1 LYS 48 HB3 0.05 -0.04 0.10 -0.04 1.79 1.85 2vheA1 LYS 48 HG2 0.35 -0.00 0.00 -0.04 1.46 1.77 2vheA1 LYS 48 HG3 0.32 0.07 0.01 -0.04 1.46 1.82 2vheA1 LYS 48 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 2vheA1 LYS 48 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 2vheA1 LYS 48 HE2 0.20 -0.16 0.04 -0.04 2.99 3.03 2vheA1 LYS 48 HE3 0.01 0.26 0.06 -0.04 2.99 3.27 2vheA1 TYR 49 H 0.46 0.33 0.27 -0.55 8.29 8.79 2vheA1 TYR 49 HA 0.08 0.05 0.49 -0.75 4.56 4.43 2vheA1 TYR 49 HB2 -0.46 -0.02 -0.05 -0.04 3.06 2.50 2vheA1 TYR 49 HB3 -0.23 0.15 -0.00 -0.04 2.98 2.85 2vheA1 TYR 49 HD2 -0.30 -0.01 -0.01 -0.04 7.15 6.79 2vheA1 TYR 49 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.68 2vheA1 ASP 50 H 0.24 0.10 0.22 -0.55 8.40 8.42 2vheA1 ASP 50 HA 0.26 0.11 0.66 -0.75 4.63 4.91 2vheA1 ASP 50 HB2 0.11 0.06 0.17 -0.04 2.71 3.01 2vheA1 ASP 50 HB3 0.15 0.01 0.08 -0.04 2.70 2.91 2vheA1 PHE 51 H 0.33 0.62 0.49 -0.55 8.34 9.23 2vheA1 PHE 51 HA 0.13 0.22 1.03 -0.75 4.62 5.24 2vheA1 PHE 51 HB2 0.07 0.12 -0.04 -0.04 3.15 3.27 2vheA1 PHE 51 HB3 0.01 -0.10 -0.14 -0.04 3.06 2.79 2vheA1 PHE 51 HD2 0.04 0.06 -0.09 -0.04 7.28 7.24 2vheA1 PHE 51 HE2 -0.62 -0.01 -0.06 -0.04 7.38 6.65 2vheA1 PHE 51 HZ -0.69 -0.01 -0.05 -0.04 7.32 6.53 2vheA1 PHE 52 H 0.18 0.71 0.37 -0.55 8.34 9.05 2vheA1 PHE 52 HA 0.11 0.15 0.52 -0.75 4.62 4.65 2vheA1 PHE 52 HB2 -0.04 0.05 -0.15 -0.04 3.15 2.97 2vheA1 PHE 52 HB3 -0.03 -0.08 -0.03 -0.04 3.06 2.88 2vheA1 PHE 52 HD2 0.04 0.06 -0.24 -0.04 7.28 7.10 2vheA1 PHE 52 HE2 0.07 -0.04 -0.29 -0.04 7.38 7.08 2vheA1 PHE 52 HZ 0.08 0.00 -0.41 -0.04 7.32 6.95 2vheA1 ILE 53 H -0.86 0.26 0.05 -0.55 8.25 7.15 2vheA1 ILE 53 HA 0.11 0.13 0.97 -0.75 4.18 4.63 2vheA1 ILE 53 HB -0.09 0.08 0.24 -0.04 1.89 2.07 2vheA1 ILE 53 HG12 -0.13 0.01 -0.02 -0.04 1.49 1.31 2vheA1 ILE 53 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.14 2vheA1 ILE 53 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.87 2vheA1 ILE 53 HD13 -0.09 -0.00 -0.28 -0.04 0.88 0.46 2vheA1 ALA 54 H 0.25 0.59 0.13 -0.55 8.40 8.82 2vheA1 ALA 54 HA 0.38 0.14 0.46 -0.75 4.34 4.57 2vheA1 ALA 54 HB3 0.22 -0.00 -0.11 -0.04 1.41 1.47 2vheA1 ILE 55 H 0.21 0.56 -0.22 -0.55 8.25 8.25 2vheA1 ILE 55 HA 0.18 0.01 0.90 -0.75 4.18 4.52 2vheA1 ILE 55 HB 0.12 0.09 -0.00 -0.04 1.89 2.06 2vheA1 ILE 55 HG12 0.24 -0.08 -0.08 -0.04 1.49 1.53 2vheA1 ILE 55 HG13 0.29 0.11 -0.52 -0.04 1.21 1.04 2vheA1 ILE 55 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 2vheA1 ILE 55 HD13 0.27 -0.00 -0.17 -0.04 0.88 0.94 2vheA1 GLY 56 H 0.01 0.04 0.08 -0.55 8.43 8.02 2vheA1 GLY 56 HA2 -0.35 0.15 0.34 -0.51 4.01 3.64 2vheA1 GLY 56 HA3 -0.14 -0.03 0.28 -0.51 4.01 3.61 2vheA1 ASN 57 H -0.01 -0.03 -0.06 -0.55 8.53 7.89 2vheA1 ASN 57 HA -0.05 0.11 0.51 -0.75 4.76 4.57 2vheA1 ASN 57 HB2 -0.02 0.05 0.12 -0.04 2.88 2.98 2vheA1 ASN 57 HB3 0.01 -0.06 0.11 -0.04 2.79 2.80 2vheA1 ASN 57 HD21 -0.05 0.07 0.04 -0.04 7.03 7.06 2vheA1 ASN 57 HD22 -0.07 0.04 0.05 -0.04 7.74 7.72 2vheA1 ASN 58 H -0.00 0.17 0.23 -0.55 8.53 8.38 2vheA1 ASN 58 HA 0.08 0.19 0.37 -0.75 4.76 4.65 2vheA1 ASN 58 HB2 0.05 -0.10 0.17 -0.04 2.88 2.96 2vheA1 ASN 58 HB3 0.10 0.14 0.13 -0.04 2.79 3.12 2vheA1 ASN 58 HD21 0.27 -0.04 -0.08 -0.04 7.03 7.14 2vheA1 ASN 58 HD22 0.14 0.21 -0.15 -0.04 7.74 7.91 2vheA1 GLU 59 H -0.02 0.06 -0.04 -0.55 8.60 8.05 2vheA1 GLU 59 HA -0.09 0.15 0.44 -0.75 4.29 4.03 2vheA1 GLU 59 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 2vheA1 GLU 59 HB3 -0.03 -0.09 0.08 -0.04 1.99 1.90 2vheA1 GLU 59 HG2 -0.05 -0.02 -0.19 -0.04 2.34 2.04 2vheA1 GLU 59 HG3 -0.06 0.05 0.03 -0.04 2.34 2.32 2vheA1 ILE 60 H -0.02 0.03 -0.24 -0.55 8.25 7.47 2vheA1 ILE 60 HA -0.03 0.09 0.42 -0.75 4.18 3.90 2vheA1 ILE 60 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 2vheA1 ILE 60 HG12 0.02 0.06 -0.00 -0.04 1.49 1.53 2vheA1 ILE 60 HG13 -0.00 -0.06 -0.01 -0.04 1.21 1.10 2vheA1 ILE 60 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 2vheA1 ILE 60 HD13 0.04 0.00 0.01 -0.04 0.88 0.89 2vheA1 ARG 61 H 0.01 0.64 -0.15 -0.55 8.46 8.41 2vheA1 ARG 61 HA 0.05 -0.07 0.44 -0.75 4.34 3.99 2vheA1 ARG 61 HB2 0.08 0.15 0.06 -0.04 1.90 2.14 2vheA1 ARG 61 HB3 0.12 0.09 0.12 -0.04 1.80 2.09 2vheA1 ARG 61 HG2 0.27 -0.03 -0.05 -0.04 1.67 1.82 2vheA1 ARG 61 HG3 0.10 -0.16 0.11 -0.04 1.67 1.68 2vheA1 ARG 61 HD2 0.05 0.05 0.11 -0.04 3.22 3.38 2vheA1 ARG 61 HD3 0.09 0.22 0.12 -0.04 3.22 3.61 2vheA1 LYS 62 H -0.23 0.53 -0.25 -0.55 8.42 7.92 2vheA1 LYS 62 HA -1.06 0.03 0.44 -0.75 4.32 2.97 2vheA1 LYS 62 HB2 -1.21 0.07 0.12 -0.04 1.87 0.80 2vheA1 LYS 62 HB3 -0.44 0.13 0.16 -0.04 1.79 1.60 2vheA1 LYS 62 HG2 -0.42 -0.02 -0.23 -0.04 1.46 0.75 2vheA1 LYS 62 HG3 -1.11 -0.03 0.01 -0.04 1.46 0.28 2vheA1 LYS 62 HD2 -0.43 0.02 -0.03 -0.04 1.69 1.20 2vheA1 LYS 62 HD3 -0.26 -0.01 -0.03 -0.04 1.68 1.35 2vheA1 LYS 62 HE2 -0.17 -0.01 -0.05 -0.04 2.99 2.73 2vheA1 LYS 62 HE3 -0.16 -0.01 -0.04 -0.04 2.99 2.74 2vheA1 LYS 63 H -0.16 0.37 -0.16 -0.55 8.42 7.91 2vheA1 LYS 63 HA -0.12 0.06 0.48 -0.75 4.32 3.98 2vheA1 LYS 63 HB2 -0.08 0.03 0.21 -0.04 1.87 1.99 2vheA1 LYS 63 HB3 -0.08 -0.03 0.05 -0.04 1.79 1.68 2vheA1 ILE 64 H -0.10 0.62 -0.05 -0.55 8.25 8.18 2vheA1 ILE 64 HA -0.26 -0.00 0.34 -0.75 4.18 3.51 2vheA1 ILE 64 HB -0.12 0.12 0.12 -0.04 1.89 1.96 2vheA1 ILE 64 HG12 -0.08 0.15 0.04 -0.04 1.49 1.56 2vheA1 ILE 64 HG13 -0.07 -0.08 -0.05 -0.04 1.21 0.96 2vheA1 ILE 64 HG23 -0.67 -0.02 -0.14 -0.04 0.93 0.06 2vheA1 ILE 64 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.53 2vheA1 TYR 65 H 0.05 0.72 -0.08 -0.55 8.29 8.43 2vheA1 TYR 65 HA -0.09 -0.05 0.43 -0.75 4.56 4.09 2vheA1 TYR 65 HB2 0.14 0.14 0.15 -0.04 3.06 3.45 2vheA1 TYR 65 HB3 0.04 0.13 0.14 -0.04 2.98 3.25 2vheA1 TYR 65 HD2 0.07 0.02 -0.19 -0.04 7.15 7.01 2vheA1 TYR 65 HE2 0.02 -0.01 -0.26 -0.04 6.85 6.56 2vheA1 GLN 66 H 0.05 0.55 -0.27 -0.55 8.47 8.25 2vheA1 GLN 66 HA 0.08 0.01 0.45 -0.75 4.36 4.15 2vheA1 GLN 66 HB2 -0.05 0.12 0.23 -0.04 2.15 2.41 2vheA1 GLN 66 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.94 2vheA1 GLN 66 HG2 0.04 -0.04 0.04 -0.04 2.40 2.40 2vheA1 GLN 66 HG3 0.04 0.05 0.07 -0.04 2.39 2.51 2vheA1 GLN 66 HE21 -0.08 -0.04 -0.03 -0.04 6.97 6.78 2vheA1 GLN 66 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2vheA1 LYS 67 H -0.13 0.56 -0.03 -0.55 8.42 8.26 2vheA1 LYS 67 HA -0.12 0.04 0.42 -0.75 4.32 3.91 2vheA1 LYS 67 HB2 -0.29 0.04 0.15 -0.04 1.87 1.73 2vheA1 LYS 67 HB3 -0.25 -0.05 -0.03 -0.04 1.79 1.42 2vheA1 ILE 68 H -0.33 0.70 -0.05 -0.55 8.25 8.02 2vheA1 ILE 68 HA -0.35 0.00 0.47 -0.75 4.18 3.55 2vheA1 ILE 68 HB -0.40 0.09 0.07 -0.04 1.89 1.61 2vheA1 ILE 68 HG12 -0.54 0.26 -0.01 -0.04 1.49 1.16 2vheA1 ILE 68 HG13 -0.46 0.00 -0.11 -0.04 1.21 0.60 2vheA1 ILE 68 HG23 -0.71 0.00 -0.19 -0.04 0.93 -0.01 2vheA1 ILE 68 HD13 -1.11 -0.03 -0.10 -0.04 0.88 -0.39 2vheA1 SER 69 H -0.24 0.67 -0.08 -0.55 8.46 8.27 2vheA1 SER 69 HA -0.14 0.17 0.45 -0.75 4.49 4.21 2vheA1 SER 69 HB2 -0.05 0.05 0.14 -0.04 3.95 4.05 2vheA1 SER 69 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 2vheA1 GLU 70 H -0.09 0.52 -0.20 -0.55 8.60 8.29 2vheA1 GLU 70 HA -0.05 0.01 0.43 -0.75 4.29 3.93 2vheA1 GLU 70 HB2 -0.06 0.14 0.13 -0.04 2.09 2.26 2vheA1 GLU 70 HB3 -0.04 -0.07 -0.02 -0.04 1.99 1.83 2vheA1 GLU 70 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.26 2vheA1 GLU 70 HG3 -0.04 0.28 0.08 -0.04 2.34 2.62 2vheA1 ASN 71 H -0.07 0.34 -0.37 -0.55 8.53 7.88 2vheA1 ASN 71 HA -0.10 0.12 0.80 -0.75 4.76 4.83 2vheA1 ASN 71 HB2 0.17 0.06 0.17 -0.04 2.88 3.23 2vheA1 ASN 71 HB3 -0.00 0.02 0.21 -0.04 2.79 2.98 2vheA1 ASN 71 HD21 0.12 -0.11 -0.03 -0.04 7.03 6.97 2vheA1 ASN 71 HD22 0.09 0.12 -0.00 -0.04 7.74 7.90 2vheA1 GLY 72 H -0.15 0.43 -0.46 -0.55 8.43 7.70 2vheA1 GLY 72 HA2 -0.14 0.05 0.29 -0.51 4.01 3.70 2vheA1 GLY 72 HA3 -0.25 0.03 0.43 -0.51 4.01 3.71 2vheA1 PHE 73 H -0.21 0.23 -0.22 -0.55 8.34 7.59 2vheA1 PHE 73 HA 0.03 0.10 0.70 -0.75 4.62 4.70 2vheA1 PHE 73 HB2 -0.45 -0.05 -0.08 -0.04 3.15 2.53 2vheA1 PHE 73 HB3 -0.07 0.02 -0.04 -0.04 3.06 2.92 2vheA1 PHE 73 HD2 -0.01 -0.03 0.00 -0.04 7.28 7.21 2vheA1 PHE 73 HE2 0.10 -0.05 -0.08 -0.04 7.38 7.32 2vheA1 PHE 73 HZ -0.01 0.13 -0.07 -0.04 7.32 7.33 2vheA1 LYS 74 H 0.28 0.16 0.14 -0.55 8.42 8.45 2vheA1 LYS 74 HA 0.07 0.17 0.75 -0.75 4.32 4.56 2vheA1 LYS 74 HB2 0.11 0.09 0.07 -0.04 1.87 2.10 2vheA1 LYS 74 HB3 0.18 -0.07 0.15 -0.04 1.79 2.00 2vheA1 LYS 74 HG2 0.12 -0.04 -0.27 -0.04 1.46 1.22 2vheA1 LYS 74 HG3 0.08 0.07 0.00 -0.04 1.46 1.57 2vheA1 LYS 74 HD2 0.14 -0.07 -0.03 -0.04 1.69 1.69 2vheA1 LYS 74 HD3 0.10 -0.04 -0.05 -0.04 1.68 1.65 2vheA1 LYS 74 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 2vheA1 LYS 74 HE3 0.09 0.01 -0.01 -0.04 2.99 3.04 2vheA1 ILE 75 H 0.02 0.30 0.08 -0.55 8.25 8.10 2vheA1 ILE 75 HA 0.14 0.21 0.86 -0.75 4.18 4.64 2vheA1 ILE 75 HB -0.22 0.03 0.09 -0.04 1.89 1.75 2vheA1 ILE 75 HG12 -0.14 -0.04 -0.27 -0.04 1.49 1.00 2vheA1 ILE 75 HG13 -0.20 0.13 -0.29 -0.04 1.21 0.81 2vheA1 ILE 75 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.68 2vheA1 ILE 75 HD13 -0.84 -0.03 -0.03 -0.04 0.88 -0.07 2vheA1 VAL 76 H 0.22 0.46 0.23 -0.55 8.24 8.61 2vheA1 VAL 76 HA 0.16 0.01 0.43 -0.75 4.13 3.98 2vheA1 VAL 76 HB 0.18 0.03 0.16 -0.04 2.12 2.45 2vheA1 VAL 76 HG13 0.19 0.01 0.01 -0.04 0.97 1.13 2vheA1 VAL 76 HG23 0.20 0.05 -0.17 -0.04 0.95 0.99 2vheA1 ASN 77 H 0.15 0.12 0.22 -0.55 8.53 8.48 2vheA1 ASN 77 HA 0.31 0.14 0.84 -0.75 4.76 5.30 2vheA1 ASN 77 HB2 0.09 0.01 0.07 -0.04 2.88 3.01 2vheA1 ASN 77 HB3 0.10 0.16 -0.05 -0.04 2.79 2.96 2vheA1 ASN 77 HD21 0.07 0.45 0.11 -0.04 7.03 7.62 2vheA1 ASN 77 HD22 0.07 0.05 -0.02 -0.04 7.74 7.79 2vheA1 LEU 78 H -0.01 0.52 0.14 -0.55 8.37 8.48 2vheA1 LEU 78 HA -0.09 0.19 0.82 -0.75 4.35 4.52 2vheA1 LEU 78 HB2 -0.83 -0.04 0.10 -0.04 1.64 0.83 2vheA1 LEU 78 HB3 -0.34 -0.02 -0.10 -0.04 1.64 1.14 2vheA1 LEU 78 HG -0.82 -0.01 -0.32 -0.04 1.64 0.45 2vheA1 LEU 78 HD13 -0.79 0.01 -0.12 -0.04 0.93 -0.01 2vheA1 LEU 78 HD23 -0.14 0.04 -0.13 -0.04 0.89 0.62 2vheA1 ILE 79 H -0.02 0.29 -0.06 -0.55 8.25 7.91 2vheA1 ILE 79 HA 0.02 0.14 0.89 -0.75 4.18 4.48 2vheA1 ILE 79 HB 0.01 0.01 0.02 -0.04 1.89 1.89 2vheA1 ILE 79 HG12 0.04 0.02 -0.23 -0.04 1.49 1.27 2vheA1 ILE 79 HG13 0.04 -0.13 -0.60 -0.04 1.21 0.47 2vheA1 ILE 79 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 2vheA1 ILE 79 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 2vheA1 HIS 80 H 0.09 0.63 0.19 -0.55 8.41 8.77 2vheA1 HIS 80 HA -0.05 0.09 0.50 -0.75 4.63 4.41 2vheA1 HIS 80 HB2 -0.06 0.05 0.06 -0.04 3.26 3.26 2vheA1 HIS 80 HB3 -0.07 -0.03 -0.19 -0.04 3.20 2.87 2vheA1 HIS 80 HD2 -0.07 0.03 -0.02 -0.04 6.97 6.87 2vheA1 HIS 80 HE1 -0.15 0.07 0.02 -0.04 7.75 7.65 2vheA1 LYS 81 H -0.57 0.15 0.16 -0.55 8.42 7.60 2vheA1 LYS 81 HA -0.05 0.17 0.32 -0.75 4.32 4.00 2vheA1 LYS 81 HB2 -0.24 -0.06 0.12 -0.04 1.87 1.64 2vheA1 LYS 81 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 2vheA1 LYS 81 HG2 -0.08 0.02 0.05 -0.04 1.46 1.41 2vheA1 LYS 81 HG3 -0.17 0.02 0.02 -0.04 1.46 1.29 2vheA1 LYS 81 HD2 -0.13 0.03 0.06 -0.04 1.69 1.62 2vheA1 LYS 81 HD3 -0.07 -0.07 0.04 -0.04 1.68 1.54 2vheA1 LYS 81 HE2 -0.07 -0.06 0.04 -0.04 2.99 2.86 2vheA1 LYS 81 HE3 -0.10 0.16 0.09 -0.04 2.99 3.10 2vheA1 SER 82 H 0.41 -0.06 -0.33 -0.55 8.46 7.93 2vheA1 SER 82 HA 0.10 0.20 0.55 -0.75 4.49 4.59 2vheA1 SER 82 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 2vheA1 SER 82 HB3 0.02 0.02 0.05 -0.04 3.93 3.99 2vheA1 ALA 83 H 0.10 0.40 -0.41 -0.55 8.40 7.94 2vheA1 ALA 83 HA 0.08 0.11 0.55 -0.75 4.34 4.32 2vheA1 ALA 83 HB3 0.06 0.02 -0.08 -0.04 1.41 1.37 2vheA1 LEU 84 H 0.07 0.68 0.27 -0.55 8.37 8.84 2vheA1 LEU 84 HA 0.05 0.18 0.84 -0.75 4.35 4.66 2vheA1 LEU 84 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 2vheA1 LEU 84 HB3 0.04 -0.08 -0.00 -0.04 1.64 1.56 2vheA1 LEU 84 HG 0.08 0.12 -0.18 -0.04 1.64 1.62 2vheA1 LEU 84 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2vheA1 LEU 84 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 2vheA1 ILE 85 H 0.03 0.28 0.04 -0.55 8.25 8.05 2vheA1 ILE 85 HA 0.03 0.18 0.97 -0.75 4.18 4.60 2vheA1 ILE 85 HB 0.03 0.03 -0.02 -0.04 1.89 1.88 2vheA1 ILE 85 HG12 0.04 -0.01 -0.34 -0.04 1.49 1.13 2vheA1 ILE 85 HG13 0.04 0.00 -0.51 -0.04 1.21 0.69 2vheA1 ILE 85 HG23 0.03 0.03 -0.22 -0.04 0.93 0.72 2vheA1 ILE 85 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.69 2vheA1 SER 86 H 0.03 0.61 0.22 -0.55 8.46 8.78 2vheA1 SER 86 HA 0.02 0.10 0.37 -0.75 4.49 4.23 2vheA1 SER 86 HB2 0.03 -0.00 0.09 -0.04 3.95 4.03 2vheA1 SER 86 HB3 0.03 0.03 -0.16 -0.04 3.93 3.79 2vheA1 PRO 87 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2vheA1 PRO 87 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 2vheA1 PRO 87 HB3 0.01 0.06 0.15 -0.04 2.02 2.19 2vheA1 PRO 87 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 2vheA1 PRO 87 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2vheA1 PRO 87 HD2 0.02 -0.01 0.25 -0.04 3.68 3.89 2vheA1 PRO 87 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 2vheA1 SER 88 H 0.02 -0.07 -0.38 -0.55 8.46 7.48 2vheA1 SER 88 HA 0.01 0.30 0.81 -0.75 4.49 4.86 2vheA1 SER 88 HB2 0.01 0.06 0.14 -0.04 3.95 4.13 2vheA1 SER 88 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2vheA1 ALA 89 H 0.02 0.34 -0.28 -0.55 8.40 7.94 2vheA1 ALA 89 HA 0.02 0.11 0.64 -0.75 4.34 4.36 2vheA1 ALA 89 HB3 0.02 0.03 -0.12 -0.04 1.41 1.30 2vheA1 ILE 90 H 0.02 0.79 0.26 -0.55 8.25 8.76 2vheA1 ILE 90 HA 0.02 0.17 0.82 -0.75 4.18 4.43 2vheA1 ILE 90 HB 0.01 -0.05 0.14 -0.04 1.89 1.95 2vheA1 ILE 90 HG12 0.01 0.06 -0.18 -0.04 1.49 1.34 2vheA1 ILE 90 HG13 0.01 0.09 -0.20 -0.04 1.21 1.07 2vheA1 ILE 90 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2vheA1 ILE 90 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2vheA1 VAL 91 H 0.02 0.28 0.01 -0.55 8.24 8.00 2vheA1 VAL 91 HA 0.02 0.13 0.89 -0.75 4.13 4.42 2vheA1 VAL 91 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 2vheA1 VAL 91 HG13 0.03 0.02 -0.21 -0.04 0.97 0.78 2vheA1 VAL 91 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 2vheA1 GLU 92 H 0.01 0.52 0.10 -0.55 8.60 8.68 2vheA1 GLU 92 HA 0.02 -0.01 0.32 -0.75 4.29 3.86 2vheA1 GLU 92 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 2vheA1 GLU 92 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.85 2vheA1 GLU 92 HG2 0.02 0.17 -0.12 -0.04 2.34 2.37 2vheA1 GLU 92 HG3 0.01 0.00 0.04 -0.04 2.34 2.36 2vheA1 GLU 93 H 0.03 0.08 0.18 -0.55 8.60 8.34 2vheA1 GLU 93 HA 0.05 0.05 0.55 -0.75 4.29 4.19 2vheA1 GLU 93 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 2vheA1 GLU 93 HB3 0.04 0.01 -0.02 -0.04 1.99 1.99 2vheA1 GLU 93 HG2 0.03 0.01 0.06 -0.04 2.34 2.39 2vheA1 GLU 93 HG3 0.03 0.05 0.09 -0.04 2.34 2.46 2vheA1 ASN 94 H 0.08 0.09 0.16 -0.55 8.53 8.31 2vheA1 ASN 94 HA 0.12 -0.16 0.42 -0.75 4.76 4.38 2vheA1 ASN 94 HB2 0.07 0.09 -0.06 -0.04 2.88 2.95 2vheA1 ASN 94 HB3 0.09 0.00 0.11 -0.04 2.79 2.95 2vheA1 ASN 94 HD21 0.06 0.05 -0.03 -0.04 7.03 7.07 2vheA1 ASN 94 HD22 0.06 0.03 -0.09 -0.04 7.74 7.70 2vheA1 ALA 95 H 0.12 -0.04 -0.17 -0.55 8.40 7.76 2vheA1 ALA 95 HA 0.23 0.26 0.87 -0.75 4.34 4.95 2vheA1 ALA 95 HB3 0.02 0.03 -0.13 -0.04 1.41 1.29 2vheA1 GLY 96 H 0.20 0.33 -0.34 -0.55 8.43 8.07 2vheA1 GLY 96 HA2 0.09 0.22 0.25 -0.51 4.01 4.05 2vheA1 GLY 96 HA3 0.19 -0.02 0.24 -0.51 4.01 3.91 2vheA1 ILE 97 H 0.20 -0.05 -0.31 -0.55 8.25 7.53 2vheA1 ILE 97 HA 0.10 0.29 0.57 -0.75 4.18 4.39 2vheA1 ILE 97 HB 0.10 -0.09 -0.05 -0.04 1.89 1.81 2vheA1 ILE 97 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.38 2vheA1 ILE 97 HG13 0.01 -0.09 -0.22 -0.04 1.21 0.87 2vheA1 ILE 97 HG23 0.06 0.00 -0.31 -0.04 0.93 0.65 2vheA1 ILE 97 HD13 0.01 0.03 -0.23 -0.04 0.88 0.64 2vheA1 LEU 98 H 0.22 0.61 0.33 -0.55 8.37 8.98 2vheA1 LEU 98 HA 0.10 0.25 1.06 -0.75 4.35 5.01 2vheA1 LEU 98 HB2 0.47 0.02 0.03 -0.04 1.64 2.12 2vheA1 LEU 98 HB3 0.23 -0.09 0.19 -0.04 1.64 1.93 2vheA1 LEU 98 HG 0.08 0.01 -0.35 -0.04 1.64 1.33 2vheA1 LEU 98 HD13 -0.17 0.04 -0.06 -0.04 0.93 0.70 2vheA1 LEU 98 HD23 0.17 -0.03 -0.11 -0.04 0.89 0.87 2vheA1 ILE 99 H 0.03 0.78 0.26 -0.55 8.25 8.77 2vheA1 ILE 99 HA 0.06 0.18 0.86 -0.75 4.18 4.53 2vheA1 ILE 99 HB 0.04 -0.07 0.15 -0.04 1.89 1.97 2vheA1 ILE 99 HG12 0.06 0.07 -0.23 -0.04 1.49 1.35 2vheA1 ILE 99 HG13 0.06 -0.04 -0.49 -0.04 1.21 0.71 2vheA1 ILE 99 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 2vheA1 ILE 99 HD13 0.04 0.00 -0.19 -0.04 0.88 0.69 2vheA1 MET 100 H 0.05 0.57 0.09 -0.55 8.47 8.64 2vheA1 MET 100 HA -0.00 0.06 0.34 -0.75 4.52 4.16 2vheA1 MET 100 HB2 0.04 0.06 -0.21 -0.04 2.15 2.00 2vheA1 MET 100 HB3 -0.02 0.00 0.08 -0.04 2.03 2.05 2vheA1 MET 100 HG2 0.07 0.07 -0.12 -0.04 2.63 2.61 2vheA1 MET 100 HG3 0.09 -0.18 0.02 -0.04 2.56 2.45 2vheA1 MET 100 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 2vheA1 PRO 101 HA -0.37 0.00 0.38 -0.51 4.44 3.93 2vheA1 PRO 101 HB2 -0.34 0.02 -0.01 -0.04 2.28 1.91 2vheA1 PRO 101 HB3 -0.82 0.07 0.06 -0.04 2.02 1.28 2vheA1 PRO 101 HG2 -0.33 0.06 0.06 -0.04 2.03 1.77 2vheA1 PRO 101 HG3 -1.02 0.06 0.07 -0.04 2.03 1.10 2vheA1 PRO 101 HD2 -0.13 0.04 0.17 -0.04 3.68 3.72 2vheA1 PRO 101 HD3 -0.17 0.14 0.17 -0.04 3.65 3.74 2vheA1 TYR 102 H -0.20 0.13 -0.09 -0.55 8.29 7.58 2vheA1 TYR 102 HA 0.01 0.23 0.27 -0.75 4.56 4.32 2vheA1 TYR 102 HB2 -0.02 0.01 -0.17 -0.04 3.06 2.84 2vheA1 TYR 102 HB3 -0.00 0.04 0.15 -0.04 2.98 3.13 2vheA1 TYR 102 HD2 -0.00 0.10 -0.01 -0.04 7.15 7.20 2vheA1 TYR 102 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 2vheA1 VAL 103 H 0.05 0.18 -0.63 -0.55 8.24 7.30 2vheA1 VAL 103 HA 0.06 0.33 0.65 -0.75 4.13 4.43 2vheA1 VAL 103 HB 0.05 0.00 -0.06 -0.04 2.12 2.07 2vheA1 VAL 103 HG13 0.05 -0.01 -0.31 -0.04 0.97 0.66 2vheA1 VAL 103 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.75 2vheA1 VAL 104 H 0.05 0.48 0.27 -0.55 8.24 8.49 2vheA1 VAL 104 HA 0.05 0.24 0.98 -0.75 4.13 4.65 2vheA1 VAL 104 HB 0.03 -0.04 0.12 -0.04 2.12 2.18 2vheA1 VAL 104 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.79 2vheA1 VAL 104 HG23 0.05 0.04 -0.15 -0.04 0.95 0.85 2vheA1 ILE 105 H 0.04 0.85 0.27 -0.55 8.25 8.86 2vheA1 ILE 105 HA 0.03 0.25 0.95 -0.75 4.18 4.65 2vheA1 ILE 105 HB 0.03 -0.06 0.09 -0.04 1.89 1.91 2vheA1 ILE 105 HG12 0.03 0.02 -0.17 -0.04 1.49 1.33 2vheA1 ILE 105 HG13 0.04 -0.06 -0.52 -0.04 1.21 0.63 2vheA1 ILE 105 HG23 0.02 0.01 -0.18 -0.04 0.93 0.75 2vheA1 ILE 105 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.67 2vheA1 ASN 106 H 0.03 0.58 0.12 -0.55 8.53 8.72 2vheA1 ASN 106 HA 0.04 0.13 0.64 -0.75 4.76 4.82 2vheA1 ASN 106 HB2 0.07 -0.03 0.08 -0.04 2.88 2.96 2vheA1 ASN 106 HB3 0.10 -0.11 0.17 -0.04 2.79 2.90 2vheA1 ASN 106 HD21 0.04 0.06 -0.05 -0.04 7.03 7.03 2vheA1 ASN 106 HD22 0.07 -0.08 0.00 -0.04 7.74 7.70 2vheA1 ALA 107 H 0.06 0.12 0.15 -0.55 8.40 8.19 2vheA1 ALA 107 HA 0.03 -0.06 0.22 -0.75 4.34 3.78 2vheA1 ALA 107 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2vheA1 LYS 108 H 0.03 0.07 -0.36 -0.55 8.42 7.60 2vheA1 LYS 108 HA 0.02 0.40 0.30 -0.75 4.32 4.29 2vheA1 LYS 108 HB2 0.05 0.03 -0.24 -0.04 1.87 1.67 2vheA1 LYS 108 HB3 0.03 0.04 0.16 -0.04 1.79 1.98 2vheA1 LYS 108 HG2 0.02 0.12 0.05 -0.04 1.46 1.61 2vheA1 LYS 108 HG3 0.02 -0.14 -0.10 -0.04 1.46 1.19 2vheA1 LYS 108 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.57 2vheA1 LYS 108 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 2vheA1 LYS 108 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 2vheA1 LYS 108 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2vheA1 ALA 109 H 0.04 0.37 -0.48 -0.55 8.40 7.78 2vheA1 ALA 109 HA 0.01 0.21 0.69 -0.75 4.34 4.49 2vheA1 ALA 109 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 2vheA1 LYS 110 H 0.00 0.65 0.26 -0.55 8.42 8.78 2vheA1 LYS 110 HA 0.01 0.29 1.03 -0.75 4.32 4.89 2vheA1 LYS 110 HB2 0.01 0.07 -0.03 -0.04 1.87 1.88 2vheA1 LYS 110 HB3 0.00 -0.04 0.17 -0.04 1.79 1.89 2vheA1 LYS 110 HG2 -0.00 -0.04 -0.37 -0.04 1.46 1.01 2vheA1 LYS 110 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2vheA1 LYS 110 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2vheA1 LYS 110 HD3 -0.00 -0.07 -0.12 -0.04 1.68 1.45 2vheA1 LYS 110 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2vheA1 LYS 110 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2vheA1 ILE 111 H 0.01 0.72 0.31 -0.55 8.25 8.73 2vheA1 ILE 111 HA -0.00 0.10 0.92 -0.75 4.18 4.45 2vheA1 ILE 111 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 2vheA1 ILE 111 HG12 0.02 0.07 -0.24 -0.04 1.49 1.29 2vheA1 ILE 111 HG13 0.02 -0.00 -0.15 -0.04 1.21 1.03 2vheA1 ILE 111 HG23 0.01 0.04 -0.11 -0.04 0.93 0.82 2vheA1 ILE 111 HD13 0.01 0.03 -0.27 -0.04 0.88 0.61 2vheA1 GLU 112 H -0.03 0.49 0.17 -0.55 8.60 8.69 2vheA1 GLU 112 HA -0.04 0.10 0.61 -0.75 4.29 4.20 2vheA1 GLU 112 HB2 -0.06 0.07 -0.02 -0.04 2.09 2.04 2vheA1 GLU 112 HB3 -0.07 -0.11 0.15 -0.04 1.99 1.92 2vheA1 GLU 112 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.19 2vheA1 GLU 112 HG3 -0.02 0.12 -0.17 -0.04 2.34 2.24 2vheA1 LYS 113 H -0.13 0.08 0.16 -0.55 8.42 7.98 2vheA1 LYS 113 HA -0.18 0.11 0.39 -0.75 4.32 3.88 2vheA1 LYS 113 HB2 -0.41 0.13 0.12 -0.04 1.87 1.67 2vheA1 LYS 113 HB3 -0.13 0.03 0.16 -0.04 1.79 1.80 2vheA1 LYS 113 HG2 -0.20 -0.12 0.14 -0.04 1.46 1.24 2vheA1 LYS 113 HG3 -0.60 -0.02 -0.06 -0.04 1.46 0.73 2vheA1 LYS 113 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 2vheA1 LYS 113 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2vheA1 LYS 113 HE2 -0.40 -0.01 -0.04 -0.04 2.99 2.50 2vheA1 LYS 113 HE3 -0.05 0.07 0.02 -0.04 2.99 2.98 2vheA1 GLY 114 H -0.30 0.68 0.19 -0.55 8.43 8.46 2vheA1 GLY 114 HA2 -0.33 0.20 0.32 -0.51 4.01 3.69 2vheA1 GLY 114 HA3 -1.41 -0.06 0.31 -0.51 4.01 2.33 2vheA1 VAL 115 H -0.17 0.21 -0.35 -0.55 8.24 7.39 2vheA1 VAL 115 HA -0.01 0.25 0.57 -0.75 4.13 4.19 2vheA1 VAL 115 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 2vheA1 VAL 115 HG13 0.04 -0.04 -0.31 -0.04 0.97 0.63 2vheA1 VAL 115 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.71 2vheA1 ILE 116 H 0.07 0.58 0.39 -0.55 8.25 8.74 2vheA1 ILE 116 HA 0.11 0.14 0.84 -0.75 4.18 4.51 2vheA1 ILE 116 HB -0.20 -0.08 0.24 -0.04 1.89 1.82 2vheA1 ILE 116 HG12 0.16 -0.04 0.02 -0.04 1.49 1.59 2vheA1 ILE 116 HG13 0.03 0.16 -0.14 -0.04 1.21 1.22 2vheA1 ILE 116 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.58 2vheA1 ILE 116 HD13 -0.36 -0.00 -0.02 -0.04 0.88 0.46 2vheA1 LEU 117 H 0.10 0.90 0.16 -0.55 8.37 8.98 2vheA1 LEU 117 HA 0.10 0.14 0.81 -0.75 4.35 4.65 2vheA1 LEU 117 HB2 0.07 -0.05 0.25 -0.04 1.64 1.86 2vheA1 LEU 117 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 2vheA1 LEU 117 HG 0.06 0.03 -0.17 -0.04 1.64 1.51 2vheA1 LEU 117 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.79 2vheA1 LEU 117 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 2vheA1 ASN 118 H 0.16 0.76 0.08 -0.55 8.53 8.98 2vheA1 ASN 118 HA 0.13 0.07 0.51 -0.75 4.76 4.71 2vheA1 ASN 118 HB2 0.33 0.12 0.01 -0.04 2.88 3.30 2vheA1 ASN 118 HB3 0.15 -0.05 -0.20 -0.04 2.79 2.65 2vheA1 ASN 118 HD21 0.25 -0.02 -0.02 -0.04 7.03 7.21 2vheA1 ASN 118 HD22 0.61 0.02 -0.04 -0.04 7.74 8.29 2vheA1 THR 119 H 0.08 0.04 0.09 -0.55 8.28 7.95 2vheA1 THR 119 HA 0.02 0.12 0.15 -0.75 4.39 3.93 2vheA1 THR 119 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 2vheA1 THR 119 HG23 0.01 0.04 -0.08 -0.04 1.22 1.14 2vheA1 SER 120 H 0.06 0.50 0.03 -0.55 8.46 8.50 2vheA1 SER 120 HA 0.09 0.26 0.11 -0.75 4.49 4.20 2vheA1 SER 120 HB2 0.05 -0.00 -0.03 -0.04 3.95 3.92 2vheA1 SER 120 HB3 0.05 0.04 0.15 -0.04 3.93 4.12 2vheA1 SER 121 H 0.05 0.35 -0.36 -0.55 8.46 7.94 2vheA1 SER 121 HA 0.02 0.18 0.53 -0.75 4.49 4.46 2vheA1 SER 121 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 2vheA1 SER 121 HB3 0.03 0.06 -0.05 -0.04 3.93 3.93 2vheA1 VAL 122 H 0.01 0.52 0.32 -0.55 8.24 8.53 2vheA1 VAL 122 HA 0.02 0.19 1.08 -0.75 4.13 4.67 2vheA1 VAL 122 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 2vheA1 VAL 122 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.70 2vheA1 VAL 122 HG23 0.02 0.03 -0.18 -0.04 0.95 0.77 2vheA1 ILE 123 H 0.02 0.84 0.32 -0.55 8.25 8.88 2vheA1 ILE 123 HA -0.01 0.07 0.89 -0.75 4.18 4.37 2vheA1 ILE 123 HB 0.01 -0.03 0.20 -0.04 1.89 2.03 2vheA1 ILE 123 HG12 0.02 -0.00 -0.24 -0.04 1.49 1.23 2vheA1 ILE 123 HG13 0.02 -0.01 -0.11 -0.04 1.21 1.07 2vheA1 ILE 123 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.80 2vheA1 ILE 123 HD13 0.00 0.03 -0.14 -0.04 0.88 0.74 2vheA1 GLU 124 H -0.05 0.50 0.12 -0.55 8.60 8.62 2vheA1 GLU 124 HA -0.00 0.01 0.43 -0.75 4.29 3.97 2vheA1 GLU 124 HB2 -0.12 0.23 -0.17 -0.04 2.09 1.99 2vheA1 GLU 124 HB3 -0.25 -0.10 -0.07 -0.04 1.99 1.54 2vheA1 GLU 124 HG2 -0.02 0.12 -0.04 -0.04 2.34 2.36 2vheA1 GLU 124 HG3 -0.02 -0.09 0.05 -0.04 2.34 2.24 2vheA1 HIS 125 H 0.07 0.06 0.10 -0.55 8.41 8.09 2vheA1 HIS 125 HA 0.00 0.18 0.08 -0.75 4.63 4.14 2vheA1 HIS 125 HB2 0.00 0.14 0.05 -0.04 3.26 3.41 2vheA1 HIS 125 HB3 0.00 -0.12 0.12 -0.04 3.20 3.16 2vheA1 HIS 125 HD2 0.00 -0.00 0.09 -0.04 6.97 7.02 2vheA1 HIS 125 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.72 2vheA1 GLU 126 H 0.05 0.35 0.03 -0.55 8.60 8.50 2vheA1 GLU 126 HA 0.03 0.22 0.09 -0.75 4.29 3.88 2vheA1 GLU 126 HB2 0.05 0.02 -0.22 -0.04 2.09 1.90 2vheA1 GLU 126 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 2vheA1 GLU 126 HG2 0.07 0.06 -0.05 -0.04 2.34 2.37 2vheA1 GLU 126 HG3 0.15 -0.03 -0.20 -0.04 2.34 2.22 2vheA1 CYS 127 H -0.04 0.28 -0.39 -0.55 8.50 7.80 2vheA1 CYS 127 HA -0.04 0.15 0.60 -0.75 4.58 4.54 2vheA1 CYS 127 HB2 -0.03 -0.02 0.01 -0.04 2.97 2.89 2vheA1 CYS 127 HB3 -0.02 -0.01 -0.01 -0.04 2.97 2.89 2vheA1 VAL 128 H -0.01 0.57 0.33 -0.55 8.24 8.57 2vheA1 VAL 128 HA -0.00 0.21 0.76 -0.75 4.13 4.35 2vheA1 VAL 128 HB -0.00 -0.07 0.17 -0.04 2.12 2.17 2vheA1 VAL 128 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 2vheA1 VAL 128 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.83 2vheA1 ILE 129 H -0.00 0.69 0.23 -0.55 8.25 8.62 2vheA1 ILE 129 HA 0.00 0.11 1.09 -0.75 4.18 4.63 2vheA1 ILE 129 HB 0.01 -0.06 0.17 -0.04 1.89 1.96 2vheA1 ILE 129 HG12 0.00 0.07 -0.11 -0.04 1.49 1.42 2vheA1 ILE 129 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.09 2vheA1 ILE 129 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 2vheA1 ILE 129 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 2vheA1 GLY 130 H 0.01 0.50 0.09 -0.55 8.43 8.49 2vheA1 GLY 130 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 2vheA1 GLY 130 HA3 0.02 0.01 -0.01 -0.51 4.01 3.52 2vheA1 GLU 131 H 0.00 0.06 0.13 -0.55 8.60 8.25 2vheA1 GLU 131 HA -0.16 0.23 0.19 -0.75 4.29 3.78 2vheA1 GLU 131 HB2 -0.22 0.14 0.07 -0.04 2.09 2.05 2vheA1 GLU 131 HB3 -0.07 -0.08 0.15 -0.04 1.99 1.95 2vheA1 GLU 131 HG2 0.06 -0.08 0.12 -0.04 2.34 2.40 2vheA1 GLU 131 HG3 0.22 -0.03 -0.04 -0.04 2.34 2.45 2vheA1 PHE 132 H -0.46 0.60 0.16 -0.55 8.34 8.09 2vheA1 PHE 132 HA -0.03 0.33 0.19 -0.75 4.62 4.36 2vheA1 PHE 132 HB2 -0.03 -0.00 -0.10 -0.04 3.15 2.97 2vheA1 PHE 132 HB3 -0.03 0.00 0.23 -0.04 3.06 3.22 2vheA1 PHE 132 HD2 -0.09 0.01 -0.13 -0.04 7.28 7.03 2vheA1 PHE 132 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.01 2vheA1 PHE 132 HZ -0.96 0.01 -0.05 -0.04 7.32 6.27 2vheA1 SER 133 H 0.04 0.30 -0.31 -0.55 8.46 7.95 2vheA1 SER 133 HA 0.15 0.21 0.78 -0.75 4.49 4.88 2vheA1 SER 133 HB2 0.06 0.09 -0.04 -0.04 3.95 4.02 2vheA1 SER 133 HB3 0.09 -0.07 -0.09 -0.04 3.93 3.82 2vheA1 HIS 134 H 0.25 0.68 0.30 -0.55 8.41 9.09 2vheA1 HIS 134 HA 0.10 0.18 0.96 -0.75 4.63 5.12 2vheA1 HIS 134 HB2 0.18 0.11 0.01 -0.04 3.26 3.52 2vheA1 HIS 134 HB3 0.47 -0.08 0.26 -0.04 3.20 3.80 2vheA1 HIS 134 HD2 0.09 0.24 -0.40 -0.04 6.97 6.86 2vheA1 HIS 134 HE1 0.13 -0.08 -0.03 -0.04 7.75 7.73 2vheA1 VAL 135 H 0.22 0.79 0.23 -0.55 8.24 8.93 2vheA1 VAL 135 HA -0.09 -0.00 0.84 -0.75 4.13 4.13 2vheA1 VAL 135 HB 0.07 0.01 0.25 -0.04 2.12 2.40 2vheA1 VAL 135 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2vheA1 VAL 135 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2vheA1 SER 136 H -0.31 0.49 0.09 -0.55 8.46 8.19 2vheA1 SER 136 HA 0.08 0.09 0.32 -0.75 4.49 4.22 2vheA1 SER 136 HB2 -0.06 -0.19 0.16 -0.04 3.95 3.82 2vheA1 SER 136 HB3 -0.74 0.03 -0.01 -0.04 3.93 3.17 2vheA1 VAL 137 H 0.03 0.04 0.11 -0.55 8.24 7.87 2vheA1 VAL 137 HA 0.05 0.15 0.07 -0.75 4.13 3.65 2vheA1 VAL 137 HB 0.03 -0.08 0.15 -0.04 2.12 2.18 2vheA1 VAL 137 HG13 0.03 0.04 -0.11 -0.04 0.97 0.90 2vheA1 VAL 137 HG23 0.08 -0.05 0.09 -0.04 0.95 1.04 2vheA1 GLY 138 H 0.03 0.58 0.02 -0.55 8.43 8.51 2vheA1 GLY 138 HA2 0.01 0.23 0.18 -0.51 4.01 3.92 2vheA1 GLY 138 HA3 0.00 -0.05 0.35 -0.51 4.01 3.81 2vheA1 ALA 139 H -0.03 0.38 -0.61 -0.55 8.40 7.60 2vheA1 ALA 139 HA -0.04 0.31 0.60 -0.75 4.34 4.46 2vheA1 ALA 139 HB3 -0.09 -0.02 -0.12 -0.04 1.41 1.14 2vheA1 LYS 140 H -0.03 0.54 0.31 -0.55 8.42 8.68 2vheA1 LYS 140 HA -0.01 0.18 1.16 -0.75 4.32 4.90 2vheA1 LYS 140 HB2 -0.02 -0.09 0.01 -0.04 1.87 1.73 2vheA1 LYS 140 HB3 -0.01 -0.00 -0.00 -0.04 1.79 1.73 2vheA1 LYS 140 HG2 -0.02 0.13 -0.17 -0.04 1.46 1.36 2vheA1 LYS 140 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 2vheA1 LYS 140 HD2 -0.00 -0.08 -0.06 -0.04 1.69 1.50 2vheA1 LYS 140 HD3 -0.00 0.06 -0.36 -0.04 1.68 1.34 2vheA1 LYS 140 HE2 -0.00 -0.10 -0.04 -0.04 2.99 2.80 2vheA1 LYS 140 HE3 0.00 0.13 -0.01 -0.04 2.99 3.07 2vheA1 CYS 141 H -0.02 0.75 0.38 -0.55 8.50 9.06 2vheA1 CYS 141 HA -0.04 0.07 0.97 -0.75 4.58 4.83 2vheA1 CYS 141 HB2 -0.03 -0.06 0.22 -0.04 2.97 3.06 2vheA1 CYS 141 HB3 -0.04 0.07 0.05 -0.04 2.97 3.01 2vheA1 ALA 142 H -0.05 0.52 0.15 -0.55 8.40 8.48 2vheA1 ALA 142 HA -0.06 0.05 0.55 -0.75 4.34 4.12 2vheA1 ALA 142 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 2vheA1 GLY 143 H -0.13 0.08 0.12 -0.55 8.43 7.96 2vheA1 GLY 143 HA2 -0.53 0.14 0.12 -0.51 4.01 3.23 2vheA1 GLY 143 HA3 -0.57 0.01 0.31 -0.51 4.01 3.25 2vheA1 ASN 144 H -0.20 0.53 0.06 -0.55 8.53 8.37 2vheA1 ASN 144 HA -0.05 0.23 0.09 -0.75 4.76 4.27 2vheA1 ASN 144 HB2 -0.03 -0.07 -0.53 -0.04 2.88 2.21 2vheA1 ASN 144 HB3 -0.02 -0.02 0.20 -0.04 2.79 2.91 2vheA1 ASN 144 HD21 0.01 -0.03 0.00 -0.04 7.03 6.98 2vheA1 ASN 144 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2vheA1 VAL 145 H -0.08 0.15 -0.23 -0.55 8.24 7.54 2vheA1 VAL 145 HA -0.04 0.31 0.65 -0.75 4.13 4.29 2vheA1 VAL 145 HB -0.05 0.00 -0.02 -0.04 2.12 2.01 2vheA1 VAL 145 HG13 -0.04 -0.03 -0.30 -0.04 0.97 0.57 2vheA1 VAL 145 HG23 -0.05 -0.03 -0.26 -0.04 0.95 0.57 2vheA1 LYS 146 H -0.03 0.72 0.32 -0.55 8.42 8.88 2vheA1 LYS 146 HA -0.01 0.17 1.05 -0.75 4.32 4.77 2vheA1 LYS 146 HB2 -0.01 -0.10 0.19 -0.04 1.87 1.91 2vheA1 LYS 146 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 2vheA1 LYS 146 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.41 2vheA1 LYS 146 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.32 2vheA1 LYS 146 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.56 2vheA1 LYS 146 HD3 -0.02 -0.01 -0.80 -0.04 1.68 0.81 2vheA1 LYS 146 HE2 -0.01 0.16 -0.13 -0.04 2.99 2.98 2vheA1 LYS 146 HE3 -0.01 0.05 -0.13 -0.04 2.99 2.85 2vheA1 ILE 147 H -0.00 0.77 0.36 -0.55 8.25 8.83 2vheA1 ILE 147 HA 0.00 0.08 0.97 -0.75 4.18 4.47 2vheA1 ILE 147 HB 0.01 -0.06 0.22 -0.04 1.89 2.02 2vheA1 ILE 147 HG12 -0.01 0.05 -0.17 -0.04 1.49 1.31 2vheA1 ILE 147 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.04 2vheA1 ILE 147 HG23 0.03 0.04 -0.12 -0.04 0.93 0.83 2vheA1 ILE 147 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 2vheA1 GLY 148 H 0.03 0.36 0.11 -0.55 8.43 8.38 2vheA1 GLY 148 HA2 0.02 0.03 0.36 -0.51 4.01 3.92 2vheA1 GLY 148 HA3 0.03 0.03 0.21 -0.51 4.01 3.77 2vheA1 LYS 149 H 0.04 0.08 0.17 -0.55 8.42 8.15 2vheA1 LYS 149 HA 0.06 0.11 0.25 -0.75 4.32 4.00 2vheA1 LYS 149 HB2 0.05 -0.06 0.06 -0.04 1.87 1.88 2vheA1 LYS 149 HB3 0.08 0.14 0.03 -0.04 1.79 2.01 2vheA1 LYS 149 HG2 0.04 -0.11 0.11 -0.04 1.46 1.46 2vheA1 LYS 149 HG3 0.03 -0.04 0.14 -0.04 1.46 1.55 2vheA1 LYS 149 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2vheA1 LYS 149 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2vheA1 LYS 149 HE2 0.02 -0.02 0.04 -0.04 2.99 3.00 2vheA1 LYS 149 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 2vheA1 ASN 150 H 0.12 0.74 -0.02 -0.55 8.53 8.82 2vheA1 ASN 150 HA 0.13 0.35 0.20 -0.75 4.76 4.68 2vheA1 ASN 150 HB2 0.05 0.01 -0.00 -0.04 2.88 2.90 2vheA1 ASN 150 HB3 0.05 -0.08 0.12 -0.04 2.79 2.84 2vheA1 ASN 150 HD21 0.01 -0.00 -0.12 -0.04 7.03 6.89 2vheA1 ASN 150 HD22 0.02 0.01 -0.17 -0.04 7.74 7.56 2vheA1 CYS 151 H 0.09 0.21 -0.42 -0.55 8.50 7.83 2vheA1 CYS 151 HA 0.12 0.24 0.52 -0.75 4.58 4.70 2vheA1 CYS 151 HB2 0.07 0.05 -0.05 -0.04 2.97 3.00 2vheA1 CYS 151 HB3 0.07 -0.05 -0.10 -0.04 2.97 2.86 2vheA1 PHE 152 H 0.18 0.53 0.31 -0.55 8.34 8.81 2vheA1 PHE 152 HA 0.03 0.25 0.99 -0.75 4.62 5.13 2vheA1 PHE 152 HB2 0.04 0.05 0.02 -0.04 3.15 3.22 2vheA1 PHE 152 HB3 0.02 -0.00 0.21 -0.04 3.06 3.25 2vheA1 PHE 152 HD2 -0.04 0.02 0.03 -0.04 7.28 7.25 2vheA1 PHE 152 HE2 -0.26 -0.05 -0.04 -0.04 7.38 6.98 2vheA1 PHE 152 HZ -0.09 -0.08 -0.02 -0.04 7.32 7.10 2vheA1 LEU 153 H -0.37 0.74 0.35 -0.55 8.37 8.55 2vheA1 LEU 153 HA -0.26 0.00 0.95 -0.75 4.35 4.29 2vheA1 LEU 153 HB2 -0.20 0.00 0.27 -0.04 1.64 1.67 2vheA1 LEU 153 HB3 -0.17 0.00 -0.02 -0.04 1.64 1.40 2vheA1 LEU 153 HG -0.08 0.00 -0.07 -0.04 1.64 1.45 2vheA1 LEU 153 HD13 -0.03 -0.03 -0.28 -0.04 0.93 0.54 2vheA1 LEU 153 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 2vheA1 GLY 154 H -0.31 0.65 0.09 -0.55 8.43 8.31 2vheA1 GLY 154 HA2 -0.71 0.02 0.30 -0.51 4.01 3.12 2vheA1 GLY 154 HA3 -0.22 -0.02 0.20 -0.51 4.01 3.46 2vheA1 ILE 155 H -0.07 0.06 0.17 -0.55 8.25 7.85 2vheA1 ILE 155 HA -0.07 0.17 0.35 -0.75 4.18 3.88 2vheA1 ILE 155 HB 0.01 -0.08 0.17 -0.04 1.89 1.95 2vheA1 ILE 155 HG12 -0.00 0.04 -0.17 -0.04 1.49 1.32 2vheA1 ILE 155 HG13 -0.00 0.26 0.09 -0.04 1.21 1.51 2vheA1 ILE 155 HG23 0.01 -0.01 0.08 -0.04 0.93 0.96 2vheA1 ILE 155 HD13 0.02 -0.02 0.00 -0.04 0.88 0.85 2vheA1 ASN 156 H -0.04 0.51 0.11 -0.55 8.53 8.57 2vheA1 ASN 156 HA -0.02 0.24 0.13 -0.75 4.76 4.35 2vheA1 ASN 156 HB2 -0.01 -0.13 -0.40 -0.04 2.88 2.30 2vheA1 ASN 156 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 2vheA1 ASN 156 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2vheA1 ASN 156 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 2vheA1 SER 157 H -0.08 0.34 -0.35 -0.55 8.46 7.83 2vheA1 SER 157 HA -0.04 0.23 0.61 -0.75 4.49 4.54 2vheA1 SER 157 HB2 -0.05 0.08 0.09 -0.04 3.95 4.02 2vheA1 SER 157 HB3 -0.07 -0.02 -0.07 -0.04 3.93 3.73 2vheA1 CYS 158 H -0.03 0.67 0.38 -0.55 8.50 8.96 2vheA1 CYS 158 HA -0.04 0.21 0.58 -0.75 4.58 4.58 2vheA1 CYS 158 HB2 -0.03 -0.00 0.11 -0.04 2.97 3.01 2vheA1 CYS 158 HB3 -0.02 0.09 -0.03 -0.04 2.97 2.97 2vheA1 VAL 159 H -0.04 0.48 0.32 -0.55 8.24 8.45 2vheA1 VAL 159 HA -0.05 0.13 0.96 -0.75 4.13 4.42 2vheA1 VAL 159 HB -0.04 -0.07 0.13 -0.04 2.12 2.09 2vheA1 VAL 159 HG13 -0.06 0.07 -0.16 -0.04 0.97 0.79 2vheA1 VAL 159 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.64 2vheA1 LEU 160 H -0.04 0.53 0.20 -0.55 8.37 8.51 2vheA1 LEU 160 HA -0.03 0.03 0.58 -0.75 4.35 4.18 2vheA1 LEU 160 HB2 -0.03 0.08 0.20 -0.04 1.64 1.84 2vheA1 LEU 160 HB3 -0.03 0.09 0.05 -0.04 1.64 1.71 2vheA1 LEU 160 HG -0.02 -0.02 0.07 -0.04 1.64 1.63 2vheA1 LEU 160 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.73 2vheA1 LEU 160 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 2vheA1 PRO 161 HA -0.05 0.14 0.17 -0.51 4.44 4.19 2vheA1 PRO 161 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2vheA1 PRO 161 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 2vheA1 PRO 161 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 2vheA1 PRO 161 HG3 -0.01 -0.07 0.13 -0.04 2.03 2.03 2vheA1 PRO 161 HD2 -0.02 0.12 0.18 -0.04 3.68 3.92 2vheA1 PRO 161 HD3 -0.02 0.09 0.24 -0.04 3.65 3.91 2vheA1 ASN 162 H -0.04 0.58 0.02 -0.55 8.53 8.54 2vheA1 ASN 162 HA -0.02 0.23 0.32 -0.75 4.76 4.53 2vheA1 ASN 162 HB2 -0.02 0.14 -0.06 -0.04 2.88 2.90 2vheA1 ASN 162 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 2vheA1 ASN 162 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.84 2vheA1 ASN 162 HD22 -0.01 0.09 -0.00 -0.04 7.74 7.78 2vheA1 LEU 163 H -0.04 0.24 -0.51 -0.55 8.37 7.52 2vheA1 LEU 163 HA -0.04 0.06 0.54 -0.75 4.35 4.15 2vheA1 LEU 163 HB2 -0.05 0.03 -0.13 -0.04 1.64 1.44 2vheA1 LEU 163 HB3 -0.07 -0.05 -0.14 -0.04 1.64 1.34 2vheA1 LEU 163 HG -0.04 0.30 -0.34 -0.04 1.64 1.52 2vheA1 LEU 163 HD13 -0.06 -0.00 -0.40 -0.04 0.93 0.43 2vheA1 LEU 163 HD23 -0.04 -0.03 -0.19 -0.04 0.89 0.58 2vheA1 SER 164 H -0.05 0.08 0.23 -0.55 8.46 8.17 2vheA1 SER 164 HA -0.03 0.33 1.04 -0.75 4.49 5.07 2vheA1 SER 164 HB2 -0.02 -0.10 0.03 -0.04 3.95 3.81 2vheA1 SER 164 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2vheA1 LEU 165 H -0.02 0.67 0.33 -0.55 8.37 8.80 2vheA1 LEU 165 HA -0.06 0.15 0.89 -0.75 4.35 4.58 2vheA1 LEU 165 HB2 -0.05 0.02 -0.05 -0.04 1.64 1.52 2vheA1 LEU 165 HB3 -0.00 -0.09 0.18 -0.04 1.64 1.69 2vheA1 LEU 165 HG 0.07 0.12 -0.18 -0.04 1.64 1.62 2vheA1 LEU 165 HD13 0.02 0.00 -0.03 -0.04 0.93 0.87 2vheA1 LEU 165 HD23 0.05 -0.03 -0.17 -0.04 0.89 0.69 2vheA1 ALA 166 H 0.04 0.25 0.01 -0.55 8.40 8.15 2vheA1 ALA 166 HA 0.03 0.00 0.36 -0.75 4.34 3.98 2vheA1 ALA 166 HB3 0.06 0.01 -0.30 -0.04 1.41 1.14 2vheA1 ASP 167 H 0.04 0.08 0.15 -0.55 8.40 8.12 2vheA1 ASP 167 HA 0.05 0.03 0.37 -0.75 4.63 4.32 2vheA1 ASP 167 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 2vheA1 ASP 167 HB3 0.03 0.09 0.01 -0.04 2.70 2.79 2vheA1 ASP 168 H 0.06 0.53 0.11 -0.55 8.40 8.55 2vheA1 ASP 168 HA 0.05 0.12 0.22 -0.75 4.63 4.28 2vheA1 ASP 168 HB2 0.03 0.14 -0.06 -0.04 2.71 2.78 2vheA1 ASP 168 HB3 0.02 -0.05 0.13 -0.04 2.70 2.77 2vheA1 SER 169 H 0.09 0.11 -0.15 -0.55 8.46 7.97 2vheA1 SER 169 HA 0.08 0.20 0.93 -0.75 4.49 4.95 2vheA1 SER 169 HB2 0.15 -0.05 -0.04 -0.04 3.95 3.98 2vheA1 SER 169 HB3 0.32 0.03 0.10 -0.04 3.93 4.35 2vheA1 ILE 170 H 0.09 0.63 0.46 -0.55 8.25 8.88 2vheA1 ILE 170 HA 0.18 0.22 1.04 -0.75 4.18 4.87 2vheA1 ILE 170 HB 0.06 -0.06 0.19 -0.04 1.89 2.03 2vheA1 ILE 170 HG12 0.23 0.01 0.04 -0.04 1.49 1.72 2vheA1 ILE 170 HG13 0.09 0.06 -0.37 -0.04 1.21 0.95 2vheA1 ILE 170 HG23 0.22 -0.02 -0.19 -0.04 0.93 0.90 2vheA1 ILE 170 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2vheA1 LEU 171 H 0.03 0.73 0.42 -0.55 8.37 9.00 2vheA1 LEU 171 HA 0.15 0.19 0.97 -0.75 4.35 4.90 2vheA1 LEU 171 HB2 0.05 0.00 0.04 -0.04 1.64 1.69 2vheA1 LEU 171 HB3 -0.05 -0.17 0.26 -0.04 1.64 1.64 2vheA1 LEU 171 HG -0.01 0.10 -0.09 -0.04 1.64 1.60 2vheA1 LEU 171 HD13 0.05 0.02 -0.09 -0.04 0.93 0.86 2vheA1 LEU 171 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.73 2vheA1 GLY 172 H 0.06 0.73 0.33 -0.55 8.43 9.00 2vheA1 GLY 172 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 2vheA1 GLY 172 HA3 0.04 0.06 0.34 -0.51 4.01 3.94 2vheA1 GLY 173 H 0.03 0.06 0.18 -0.55 8.43 8.15 2vheA1 GLY 173 HA2 -0.04 0.05 0.26 -0.51 4.01 3.76 2vheA1 GLY 173 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 2vheA1 GLY 174 H -0.03 0.56 -0.06 -0.55 8.43 8.36 2vheA1 GLY 174 HA2 -0.01 0.19 0.19 -0.51 4.01 3.86 2vheA1 GLY 174 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.76 2vheA1 ALA 175 H -0.01 0.43 -0.46 -0.55 8.40 7.82 2vheA1 ALA 175 HA 0.01 0.17 0.35 -0.75 4.34 4.12 2vheA1 ALA 175 HB3 0.02 -0.07 -0.00 -0.04 1.41 1.32 2vheA1 THR 176 H 0.00 0.56 0.24 -0.55 8.28 8.53 2vheA1 THR 176 HA -0.02 0.24 1.02 -0.75 4.39 4.88 2vheA1 THR 176 HB -0.01 -0.12 0.25 -0.04 4.32 4.41 2vheA1 THR 176 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 2vheA1 LEU 177 H -0.04 0.76 0.32 -0.55 8.37 8.87 2vheA1 LEU 177 HA -0.07 0.02 0.84 -0.75 4.35 4.39 2vheA1 LEU 177 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.59 2vheA1 LEU 177 HB3 -0.08 -0.05 0.22 -0.04 1.64 1.69 2vheA1 LEU 177 HG -0.15 0.03 -0.15 -0.04 1.64 1.32 2vheA1 LEU 177 HD13 -0.35 -0.00 0.01 -0.04 0.93 0.55 2vheA1 LEU 177 HD23 -0.19 0.00 -0.10 -0.04 0.89 0.57 2vheA1 VAL 178 H -0.06 0.13 0.28 -0.55 8.24 8.05 2vheA1 VAL 178 HA -0.04 0.18 0.99 -0.75 4.13 4.51 2vheA1 VAL 178 HB -0.02 0.01 0.13 -0.04 2.12 2.20 2vheA1 VAL 178 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 2vheA1 VAL 178 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2vheA1 LYS 179 H -0.09 0.06 0.13 -0.55 8.42 7.97 2vheA1 LYS 179 HA -0.05 0.18 0.80 -0.75 4.32 4.50 2vheA1 LYS 179 HB2 -0.06 0.00 0.07 -0.04 1.87 1.84 2vheA1 LYS 179 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 2vheA1 LYS 179 HG2 -0.03 0.13 -0.04 -0.04 1.46 1.47 2vheA1 LYS 179 HG3 -0.03 -0.12 -0.29 -0.04 1.46 0.98 2vheA1 LYS 179 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2vheA1 LYS 179 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2vheA1 LYS 179 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2vheA1 LYS 179 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 2vheA1 ASN 180 H -0.05 0.12 0.12 -0.55 8.53 8.17 2vheA1 ASN 180 HA -0.08 0.02 0.53 -0.75 4.76 4.48 2vheA1 ASN 180 HB2 -0.04 0.05 0.16 -0.04 2.88 3.02 2vheA1 ASN 180 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 2vheA1 ASN 180 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.94 2vheA1 ASN 180 HD22 -0.02 -0.05 -0.14 -0.04 7.74 7.49 2vheA1 GLN 181 H -0.08 0.53 0.27 -0.55 8.47 8.64 2vheA1 GLN 181 HA -0.07 0.11 1.00 -0.75 4.36 4.64 2vheA1 GLN 181 HB2 -0.21 -0.03 0.31 -0.04 2.15 2.18 2vheA1 GLN 181 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 2vheA1 GLN 181 HG2 -0.34 0.28 -0.20 -0.04 2.40 2.10 2vheA1 GLN 181 HG3 -1.01 -0.10 -0.01 -0.04 2.39 1.22 2vheA1 GLN 181 HE21 -0.12 -0.06 -0.01 -0.04 6.97 6.74 2vheA1 GLN 181 HE22 -0.30 0.03 -0.03 -0.04 7.69 7.35 2vheA1 ASP 182 H 0.01 0.17 0.10 -0.55 8.40 8.13 2vheA1 ASP 182 HA 0.01 0.16 0.72 -0.75 4.63 4.77 2vheA1 ASP 182 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 2vheA1 ASP 182 HB3 0.00 0.01 -0.02 -0.04 2.70 2.66 2vheA1 GLU 183 H 0.06 0.07 0.01 -0.55 8.60 8.20 2vheA1 GLU 183 HA 0.05 0.13 0.83 -0.75 4.29 4.55 2vheA1 LYS 184 H 0.06 0.11 0.08 -0.55 8.42 8.11 2vheA1 LYS 184 HA 0.15 0.04 0.27 -0.75 4.32 4.02 2vheA1 LYS 184 HB2 0.05 0.11 -0.10 -0.04 1.87 1.89 2vheA1 LYS 184 HB3 0.05 0.09 0.01 -0.04 1.79 1.90 2vheA1 LYS 184 HG2 0.02 -0.08 0.04 -0.04 1.46 1.41 2vheA1 LYS 184 HG3 0.01 -0.03 -0.23 -0.04 1.46 1.17 2vheA1 LYS 184 HD2 0.01 0.08 -0.06 -0.04 1.69 1.68 2vheA1 LYS 184 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 2vheA1 LYS 184 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2vheA1 LYS 184 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2vheA1 GLY 185 H 0.08 0.24 0.23 -0.55 8.43 8.43 2vheA1 GLY 185 HA2 -0.17 0.07 0.29 -0.51 4.01 3.69 2vheA1 GLY 185 HA3 -0.45 0.09 0.50 -0.51 4.01 3.64 2vheA1 VAL 186 H -0.45 0.21 0.22 -0.55 8.24 7.68 2vheA1 VAL 186 HA -0.20 0.27 1.07 -0.75 4.13 4.52 2vheA1 VAL 186 HB -0.15 -0.05 0.21 -0.04 2.12 2.10 2vheA1 VAL 186 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 2vheA1 VAL 186 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 2vheA1 PHE 187 H 0.03 0.64 0.33 -0.55 8.34 8.79 2vheA1 PHE 187 HA 0.00 0.34 0.64 -0.75 4.62 4.84 2vheA1 PHE 187 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.17 2vheA1 PHE 187 HB3 -0.00 0.00 -0.22 -0.04 3.06 2.80 2vheA1 PHE 187 HD2 0.00 0.03 -0.21 -0.04 7.28 7.06 2vheA1 PHE 187 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2vheA1 PHE 187 HZ 0.01 0.23 -0.13 -0.04 7.32 7.38 2vheA1 VAL 188 H 0.10 0.67 0.36 -0.55 8.24 8.83 2vheA1 VAL 188 HA 0.05 0.07 0.93 -0.75 4.13 4.44 2vheA1 VAL 188 HB 0.03 0.02 0.05 -0.04 2.12 2.17 2vheA1 VAL 188 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.69 2vheA1 VAL 188 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 2vheA1 GLY 189 H 0.03 0.14 0.06 -0.55 8.43 8.10 2vheA1 GLY 189 HA2 0.02 0.03 0.27 -0.51 4.01 3.81 2vheA1 GLY 189 HA3 0.02 0.25 0.61 -0.51 4.01 4.38 2vheA1 VAL 190 H 0.01 0.21 0.02 -0.55 8.24 7.93 2vheA1 VAL 190 HA 0.00 0.04 0.84 -0.75 4.13 4.26 2vheA1 VAL 190 HB 0.00 -0.02 0.20 -0.04 2.12 2.27 2vheA1 VAL 190 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 2vheA1 VAL 190 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.75 2vheA1 PRO 191 HA -0.00 0.11 0.42 -0.51 4.44 4.46 2vheA1 PRO 191 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.30 2vheA1 PRO 191 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 2vheA1 PRO 191 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2vheA1 PRO 191 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 2vheA1 PRO 191 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 2vheA1 PRO 191 HD3 0.00 0.09 0.28 -0.04 3.65 3.99 2vheA1 ALA 192 H -0.00 0.50 0.25 -0.55 8.40 8.61 2vheA1 ALA 192 HA 0.06 0.20 0.05 -0.75 4.34 3.89 2vheA1 ALA 192 HB3 0.05 -0.08 -0.19 -0.04 1.41 1.14 2vheA1 LYS 193 H 0.10 0.51 0.37 -0.55 8.42 8.86 2vheA1 LYS 193 HA 0.14 0.08 0.85 -0.75 4.32 4.64 2vheA1 LYS 193 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 2vheA1 LYS 193 HB3 0.06 0.01 0.09 -0.04 1.79 1.90 2vheA1 LYS 193 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 2vheA1 LYS 193 HG3 0.04 0.14 -0.47 -0.04 1.46 1.12 2vheA1 LYS 193 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2vheA1 LYS 193 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2vheA1 LYS 193 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2vheA1 LYS 193 HE3 0.02 0.03 -0.08 -0.04 2.99 2.92 2vheA1 ARG 194 H 0.19 0.11 0.16 -0.55 8.46 8.37 2vheA1 ARG 194 HA -0.20 0.10 0.48 -0.75 4.34 3.96 2vheA1 ARG 194 HB2 0.15 -0.03 0.16 -0.04 1.90 2.14 2vheA1 ARG 194 HB3 0.02 0.00 0.10 -0.04 1.80 1.88 2vheA1 ARG 194 HG2 -0.11 0.16 -0.01 -0.04 1.67 1.68 2vheA1 ARG 194 HG3 -0.30 -0.09 0.08 -0.04 1.67 1.31 2vheA1 ARG 194 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2vheA1 ARG 194 HD3 -0.02 0.02 0.02 -0.04 3.22 3.19 2vheA1 MET 195 H -0.18 0.48 0.37 -0.55 8.47 8.59 2vheA1 MET 195 HA -0.03 0.16 0.44 -0.75 4.52 4.34 2vheA1 MET 195 HB2 -0.07 0.07 0.07 -0.04 2.15 2.18 2vheA1 MET 195 HB3 -0.08 -0.07 0.16 -0.04 2.03 2.01 2vheA1 MET 195 HG2 -0.03 -0.01 0.06 -0.04 2.63 2.60 2vheA1 MET 195 HG3 -0.02 0.04 0.05 -0.04 2.56 2.58 2vheA1 MET 195 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05