============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 14 0.900 3.875 14.472 24.681 -99.200 -91.000 TYR 26 0.840 18.481 4.492 10.640 -99.200 -91.000 HIS 30 0.900 13.075 -2.479 15.907 -99.200 -91.000 PHE 36 1.000 2.950 -6.097 15.751 -99.200 -91.000 TYR 70 0.840 0.751 4.652 20.620 -99.200 -91.000 PHE 73 1.000 5.711 5.703 16.506 -99.200 -91.000 TYR 74 0.840 6.791 2.534 24.642 -99.200 -91.000 HIS 79 0.900 14.232 -2.275 21.408 -99.200 -91.000 TYR 82 0.840 14.586 8.517 17.055 -99.200 -91.000 HIS 90 0.900 5.437 4.083 30.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p1hA1 GLY 1 HA2 -0.03 0.11 0.22 -0.51 4.01 3.79 2p1hA1 GLY 1 HA3 -0.03 -0.05 0.24 -0.51 4.01 3.67 2p1hA1 SER 2 H -0.02 0.26 -0.12 -0.55 8.46 8.03 2p1hA1 SER 2 HA -0.01 0.18 0.72 -0.75 4.49 4.62 2p1hA1 SER 2 HB2 0.00 -0.16 -0.03 -0.04 3.95 3.72 2p1hA1 SER 2 HB3 0.00 -0.07 0.14 -0.04 3.93 3.96 2p1hA1 MET 3 H -0.05 0.26 -0.13 -0.55 8.47 8.01 2p1hA1 MET 3 HA -0.04 -0.07 0.64 -0.75 4.52 4.30 2p1hA1 MET 3 HB2 -0.14 -0.09 0.02 -0.04 2.15 1.89 2p1hA1 MET 3 HB3 -0.08 0.10 -0.11 -0.04 2.03 1.90 2p1hA1 MET 3 HG2 -0.11 0.17 0.01 -0.04 2.63 2.66 2p1hA1 MET 3 HG3 -0.13 -0.02 -0.22 -0.04 2.56 2.15 2p1hA1 MET 3 HE3 -0.18 0.03 -0.09 -0.04 2.10 1.81 2p1hA1 ASP 4 H -0.05 0.04 0.19 -0.55 8.40 8.03 2p1hA1 ASP 4 HA -0.04 0.15 0.43 -0.75 4.63 4.41 2p1hA1 ASP 4 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.75 2p1hA1 ASP 4 HB3 -0.03 0.08 0.18 -0.04 2.70 2.89 2p1hA1 ALA 5 H -0.04 0.18 0.19 -0.55 8.40 8.18 2p1hA1 ALA 5 HA -0.05 0.13 0.39 -0.75 4.34 4.05 2p1hA1 ALA 5 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2p1hA1 LYS 6 H -0.04 0.06 -0.15 -0.55 8.42 7.74 2p1hA1 LYS 6 HA -0.03 0.07 0.35 -0.75 4.32 3.95 2p1hA1 LYS 6 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.86 2p1hA1 LYS 6 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.75 2p1hA1 LYS 6 HG2 -0.02 0.05 -0.15 -0.04 1.46 1.30 2p1hA1 LYS 6 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 2p1hA1 LYS 6 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 2p1hA1 LYS 6 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 2p1hA1 LYS 6 HE2 -0.03 0.30 0.09 -0.04 2.99 3.31 2p1hA1 LYS 6 HE3 -0.01 -0.10 -0.00 -0.04 2.99 2.83 2p1hA1 ALA 7 H -0.07 0.04 -0.25 -0.55 8.40 7.58 2p1hA1 ALA 7 HA -0.04 0.12 0.48 -0.75 4.34 4.15 2p1hA1 ALA 7 HB3 -0.26 0.03 0.09 -0.04 1.41 1.23 2p1hA1 ARG 8 H -0.15 0.53 -0.11 -0.55 8.46 8.18 2p1hA1 ARG 8 HA -0.21 0.02 0.36 -0.75 4.34 3.76 2p1hA1 ARG 8 HB2 -0.13 0.06 0.01 -0.04 1.90 1.80 2p1hA1 ARG 8 HB3 -0.09 0.03 0.11 -0.04 1.80 1.81 2p1hA1 ARG 8 HG2 -0.06 -0.04 -0.25 -0.04 1.67 1.28 2p1hA1 ARG 8 HG3 -0.09 -0.03 0.00 -0.04 1.67 1.51 2p1hA1 ARG 8 HD2 -0.07 0.10 -0.00 -0.04 3.22 3.20 2p1hA1 ARG 8 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.07 2p1hA1 ASN 9 H -0.06 0.71 -0.08 -0.55 8.53 8.55 2p1hA1 ASN 9 HA -0.04 -0.01 0.40 -0.75 4.76 4.36 2p1hA1 ASN 9 HB2 -0.03 0.14 0.11 -0.04 2.88 3.06 2p1hA1 ASN 9 HB3 -0.03 -0.04 -0.02 -0.04 2.79 2.67 2p1hA1 ASN 9 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.92 2p1hA1 ASN 9 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2p1hA1 CYS 10 H -0.02 0.43 -0.31 -0.55 8.50 8.05 2p1hA1 CYS 10 HA 0.03 0.02 0.46 -0.75 4.58 4.33 2p1hA1 CYS 10 HB2 0.05 0.04 0.10 -0.04 2.97 3.11 2p1hA1 CYS 10 HB3 0.08 0.12 0.18 -0.04 2.97 3.31 2p1hA1 LEU 11 H 0.01 0.59 -0.06 -0.55 8.37 8.36 2p1hA1 LEU 11 HA 0.20 -0.01 0.32 -0.75 4.35 4.10 2p1hA1 LEU 11 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 2p1hA1 LEU 11 HB3 -0.05 0.16 0.13 -0.04 1.64 1.83 2p1hA1 LEU 11 HG 0.04 -0.03 -0.17 -0.04 1.64 1.44 2p1hA1 LEU 11 HD13 0.28 -0.02 -0.04 -0.04 0.93 1.11 2p1hA1 LEU 11 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2p1hA1 LEU 12 H -0.02 0.57 -0.21 -0.55 8.37 8.16 2p1hA1 LEU 12 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 2p1hA1 LEU 12 HB2 -0.04 0.12 0.14 -0.04 1.64 1.82 2p1hA1 LEU 12 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.50 2p1hA1 LEU 12 HG -0.04 0.25 -0.02 -0.04 1.64 1.79 2p1hA1 LEU 12 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2p1hA1 LEU 12 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 2p1hA1 GLN 13 H -0.07 0.55 -0.14 -0.55 8.47 8.26 2p1hA1 GLN 13 HA -0.12 -0.00 0.42 -0.75 4.36 3.91 2p1hA1 GLN 13 HB2 -0.39 0.13 0.10 -0.04 2.15 1.95 2p1hA1 GLN 13 HB3 -0.30 -0.08 0.12 -0.04 2.02 1.71 2p1hA1 GLN 13 HG2 -0.08 0.43 0.16 -0.04 2.40 2.86 2p1hA1 GLN 13 HG3 -0.10 -0.07 0.04 -0.04 2.39 2.22 2p1hA1 GLN 13 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.81 2p1hA1 GLN 13 HE22 -0.05 0.13 0.06 -0.04 7.69 7.80 2p1hA1 HIS 14 H 0.00 0.39 -0.59 -0.55 8.41 7.67 2p1hA1 HIS 14 HA 0.03 0.12 0.93 -0.75 4.63 4.96 2p1hA1 HIS 14 HB2 0.07 0.12 -0.00 -0.04 3.26 3.41 2p1hA1 HIS 14 HB3 0.05 -0.14 0.13 -0.04 3.20 3.19 2p1hA1 HIS 14 HD2 0.06 0.12 -0.13 -0.04 6.97 6.98 2p1hA1 HIS 14 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 2p1hA1 ARG 15 H 0.04 0.46 -0.15 -0.55 8.46 8.25 2p1hA1 ARG 15 HA 0.07 0.03 0.37 -0.75 4.34 4.06 2p1hA1 ARG 15 HB2 0.02 0.11 0.18 -0.04 1.90 2.17 2p1hA1 ARG 15 HB3 0.01 -0.00 0.15 -0.04 1.80 1.92 2p1hA1 ARG 15 HG2 0.01 -0.05 -0.25 -0.04 1.67 1.34 2p1hA1 ARG 15 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.59 2p1hA1 ARG 15 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2p1hA1 ARG 15 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2p1hA1 GLU 16 H 0.03 0.20 -0.18 -0.55 8.60 8.11 2p1hA1 GLU 16 HA 0.03 0.05 0.38 -0.75 4.29 4.00 2p1hA1 GLU 16 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2p1hA1 GLU 16 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 2p1hA1 GLU 16 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 2p1hA1 GLU 16 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2p1hA1 ALA 17 H 0.07 0.18 -0.20 -0.55 8.40 7.91 2p1hA1 ALA 17 HA 0.04 0.04 0.39 -0.75 4.34 4.06 2p1hA1 ALA 17 HB3 0.08 0.04 0.07 -0.04 1.41 1.55 2p1hA1 LEU 18 H 0.07 0.51 -0.16 -0.55 8.37 8.25 2p1hA1 LEU 18 HA 0.01 -0.01 0.46 -0.75 4.35 4.04 2p1hA1 LEU 18 HB2 0.09 0.15 0.13 -0.04 1.64 1.96 2p1hA1 LEU 18 HB3 0.11 -0.06 -0.05 -0.04 1.64 1.59 2p1hA1 LEU 18 HG 0.11 0.08 0.01 -0.04 1.64 1.80 2p1hA1 LEU 18 HD13 0.21 0.00 -0.11 -0.04 0.93 0.99 2p1hA1 LEU 18 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 2p1hA1 GLU 19 H 0.04 0.57 -0.05 -0.55 8.60 8.62 2p1hA1 GLU 19 HA 0.02 -0.03 0.31 -0.75 4.29 3.83 2p1hA1 GLU 19 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 2p1hA1 GLU 19 HB3 0.01 -0.04 0.05 -0.04 1.99 1.98 2p1hA1 GLU 19 HG2 0.02 -0.05 -0.14 -0.04 2.34 2.13 2p1hA1 GLU 19 HG3 0.03 0.40 0.13 -0.04 2.34 2.86 2p1hA1 LYS 20 H 0.02 0.26 -0.56 -0.55 8.42 7.59 2p1hA1 LYS 20 HA 0.02 0.03 0.63 -0.75 4.32 4.24 2p1hA1 LYS 20 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2p1hA1 LYS 20 HB3 0.03 0.10 0.12 -0.04 1.79 1.99 2p1hA1 LYS 20 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 2p1hA1 LYS 20 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 2p1hA1 LYS 20 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2p1hA1 LYS 20 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2p1hA1 LYS 20 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2p1hA1 LYS 20 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 2p1hA1 ASP 21 H 0.00 0.34 -0.02 -0.55 8.40 8.18 2p1hA1 ASP 21 HA 0.05 0.21 0.99 -0.75 4.63 5.12 2p1hA1 ASP 21 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 2p1hA1 ASP 21 HB3 0.11 -0.06 0.07 -0.04 2.70 2.78 2p1hA1 ILE 22 H -0.08 0.45 0.04 -0.55 8.25 8.11 2p1hA1 ILE 22 HA -0.30 0.18 0.73 -0.75 4.18 4.04 2p1hA1 ILE 22 HB -0.32 -0.05 -0.09 -0.04 1.89 1.38 2p1hA1 ILE 22 HG12 -0.06 0.42 0.03 -0.04 1.49 1.84 2p1hA1 ILE 22 HG13 -0.04 -0.09 -0.21 -0.04 1.21 0.83 2p1hA1 ILE 22 HG23 -0.68 0.01 -0.02 -0.04 0.93 0.21 2p1hA1 ILE 22 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 2p1hA1 LYS 23 H 0.12 0.24 0.15 -0.55 8.42 8.36 2p1hA1 LYS 23 HA 0.05 0.14 0.77 -0.75 4.32 4.52 2p1hA1 LYS 23 HB2 0.29 -0.01 0.21 -0.04 1.87 2.33 2p1hA1 LYS 23 HB3 0.06 -0.07 0.09 -0.04 1.79 1.82 2p1hA1 LYS 23 HG2 0.10 0.03 -0.03 -0.04 1.46 1.53 2p1hA1 LYS 23 HG3 0.21 0.11 -0.07 -0.04 1.46 1.67 2p1hA1 LYS 23 HD2 0.29 0.01 0.06 -0.04 1.69 2.01 2p1hA1 LYS 23 HD3 0.16 -0.05 0.04 -0.04 1.68 1.79 2p1hA1 LYS 23 HE2 0.10 -0.01 0.01 -0.04 2.99 3.05 2p1hA1 LYS 23 HE3 0.13 0.08 0.02 -0.04 2.99 3.19 2p1hA1 THR 24 H 0.02 0.26 0.04 -0.55 8.28 8.05 2p1hA1 THR 24 HA 0.06 0.08 0.32 -0.75 4.39 4.09 2p1hA1 THR 24 HB 0.04 -0.01 -0.05 -0.04 4.32 4.26 2p1hA1 THR 24 HG23 0.03 0.07 -0.22 -0.04 1.22 1.06 2p1hA1 SER 25 H -0.07 0.12 -0.18 -0.55 8.46 7.79 2p1hA1 SER 25 HA -0.05 0.07 0.31 -0.75 4.49 4.07 2p1hA1 SER 25 HB2 -0.47 -0.03 0.07 -0.04 3.95 3.47 2p1hA1 SER 25 HB3 -0.26 0.06 -0.02 -0.04 3.93 3.67 2p1hA1 TYR 26 H -0.17 0.16 -0.13 -0.55 8.29 7.60 2p1hA1 TYR 26 HA 0.08 0.07 0.44 -0.75 4.56 4.39 2p1hA1 TYR 26 HB2 0.11 0.07 0.09 -0.04 3.06 3.29 2p1hA1 TYR 26 HB3 0.08 0.06 0.03 -0.04 2.98 3.10 2p1hA1 TYR 26 HD2 0.07 0.03 0.03 -0.04 7.15 7.24 2p1hA1 TYR 26 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 2p1hA1 ILE 27 H 0.19 0.23 -0.19 -0.55 8.25 7.93 2p1hA1 ILE 27 HA 0.14 0.09 0.35 -0.75 4.18 4.02 2p1hA1 ILE 27 HB 0.13 0.03 0.08 -0.04 1.89 2.08 2p1hA1 ILE 27 HG12 0.15 0.11 0.04 -0.04 1.49 1.75 2p1hA1 ILE 27 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.03 2p1hA1 ILE 27 HG23 0.16 -0.01 -0.18 -0.04 0.93 0.86 2p1hA1 ILE 27 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 2p1hA1 MET 28 H 0.11 0.76 -0.04 -0.55 8.47 8.75 2p1hA1 MET 28 HA 0.13 -0.00 0.37 -0.75 4.52 4.27 2p1hA1 MET 28 HB2 0.06 0.12 0.06 -0.04 2.15 2.35 2p1hA1 MET 28 HB3 0.07 -0.08 -0.04 -0.04 2.03 1.94 2p1hA1 MET 28 HG2 0.09 -0.04 -0.03 -0.04 2.63 2.61 2p1hA1 MET 28 HG3 0.08 0.17 0.05 -0.04 2.56 2.82 2p1hA1 MET 28 HE3 0.02 0.02 -0.21 -0.04 2.10 1.89 2p1hA1 ASP 29 H 0.11 0.54 -0.16 -0.55 8.40 8.34 2p1hA1 ASP 29 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 2p1hA1 ASP 29 HB2 0.13 0.13 0.17 -0.04 2.71 3.10 2p1hA1 ASP 29 HB3 0.09 -0.01 -0.02 -0.04 2.70 2.72 2p1hA1 HIS 30 H 0.23 0.46 -0.33 -0.55 8.41 8.23 2p1hA1 HIS 30 HA 0.07 0.04 0.44 -0.75 4.63 4.43 2p1hA1 HIS 30 HB2 0.10 0.14 0.14 -0.04 3.26 3.60 2p1hA1 HIS 30 HB3 0.10 0.08 0.13 -0.04 3.20 3.46 2p1hA1 HIS 30 HD2 0.11 -0.01 -0.22 -0.04 6.97 6.81 2p1hA1 HIS 30 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.60 2p1hA1 MET 31 H 0.21 0.54 -0.09 -0.55 8.47 8.58 2p1hA1 MET 31 HA 0.25 0.05 0.33 -0.75 4.52 4.40 2p1hA1 MET 31 HB2 0.17 0.07 0.08 -0.04 2.15 2.43 2p1hA1 MET 31 HB3 0.21 -0.09 -0.19 -0.04 2.03 1.91 2p1hA1 MET 31 HG2 0.23 -0.00 -0.24 -0.04 2.63 2.58 2p1hA1 MET 31 HG3 0.22 0.25 -0.04 -0.04 2.56 2.95 2p1hA1 MET 31 HE3 0.20 0.01 -0.12 -0.04 2.10 2.15 2p1hA1 ILE 32 H 0.10 0.72 -0.10 -0.55 8.25 8.41 2p1hA1 ILE 32 HA 0.04 0.06 0.52 -0.75 4.18 4.04 2p1hA1 ILE 32 HB 0.04 0.07 0.12 -0.04 1.89 2.09 2p1hA1 ILE 32 HG12 0.04 0.17 -0.20 -0.04 1.49 1.46 2p1hA1 ILE 32 HG13 0.07 0.04 -0.04 -0.04 1.21 1.24 2p1hA1 ILE 32 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2p1hA1 ILE 32 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.65 2p1hA1 SER 33 H 0.02 0.60 -0.14 -0.55 8.46 8.39 2p1hA1 SER 33 HA -0.03 -0.02 0.38 -0.75 4.49 4.06 2p1hA1 SER 33 HB2 -0.04 -0.02 0.15 -0.04 3.95 4.00 2p1hA1 SER 33 HB3 -0.13 0.11 0.20 -0.04 3.93 4.08 2p1hA1 ASP 34 H 0.04 0.36 -0.46 -0.55 8.40 7.79 2p1hA1 ASP 34 HA 0.03 0.05 0.54 -0.75 4.63 4.50 2p1hA1 ASP 34 HB2 0.19 0.22 0.15 -0.04 2.71 3.22 2p1hA1 ASP 34 HB3 0.42 -0.10 -0.02 -0.04 2.70 2.96 2p1hA1 GLY 35 H -0.01 0.28 -0.33 -0.55 8.43 7.82 2p1hA1 GLY 35 HA2 -0.14 0.04 0.32 -0.51 4.01 3.73 2p1hA1 GLY 35 HA3 -0.33 0.11 0.71 -0.51 4.01 3.98 2p1hA1 PHE 36 H 0.13 0.58 0.07 -0.55 8.34 8.57 2p1hA1 PHE 36 HA 0.04 0.22 0.94 -0.75 4.62 5.07 2p1hA1 PHE 36 HB2 0.09 0.02 0.03 -0.04 3.15 3.24 2p1hA1 PHE 36 HB3 0.07 -0.13 0.15 -0.04 3.06 3.12 2p1hA1 PHE 36 HD2 0.06 -0.06 -0.16 -0.04 7.28 7.08 2p1hA1 PHE 36 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 2p1hA1 PHE 36 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 2p1hA1 LEU 37 H 0.07 0.32 -0.18 -0.55 8.37 8.04 2p1hA1 LEU 37 HA 0.09 0.12 0.65 -0.75 4.35 4.45 2p1hA1 LEU 37 HB2 0.13 0.06 -0.21 -0.04 1.64 1.58 2p1hA1 LEU 37 HB3 0.10 -0.04 -0.17 -0.04 1.64 1.49 2p1hA1 LEU 37 HG 0.05 0.09 -0.20 -0.04 1.64 1.54 2p1hA1 LEU 37 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2p1hA1 LEU 37 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 2p1hA1 THR 38 H 0.04 0.13 0.09 -0.55 8.28 7.99 2p1hA1 THR 38 HA 0.01 0.29 0.71 -0.75 4.39 4.65 2p1hA1 THR 38 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 2p1hA1 THR 38 HG23 0.01 0.06 -0.03 -0.04 1.22 1.23 2p1hA1 ILE 39 H 0.01 0.26 0.18 -0.55 8.25 8.15 2p1hA1 ILE 39 HA 0.01 0.13 0.45 -0.75 4.18 4.01 2p1hA1 ILE 39 HB 0.01 0.05 0.08 -0.04 1.89 1.98 2p1hA1 ILE 39 HG12 0.00 -0.05 0.11 -0.04 1.49 1.51 2p1hA1 ILE 39 HG13 0.00 0.02 -0.19 -0.04 1.21 1.00 2p1hA1 ILE 39 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 2p1hA1 ILE 39 HD13 0.00 0.03 -0.01 -0.04 0.88 0.86 2p1hA1 SER 40 H 0.01 0.06 -0.21 -0.55 8.46 7.77 2p1hA1 SER 40 HA 0.01 0.15 0.47 -0.75 4.49 4.36 2p1hA1 SER 40 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2p1hA1 SER 40 HB3 0.00 0.09 -0.00 -0.04 3.93 3.98 2p1hA1 GLU 41 H 0.01 0.04 -0.28 -0.55 8.60 7.83 2p1hA1 GLU 41 HA 0.01 0.14 0.49 -0.75 4.29 4.17 2p1hA1 GLU 41 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 2p1hA1 GLU 41 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 2p1hA1 GLU 41 HG2 0.01 0.10 -0.01 -0.04 2.34 2.40 2p1hA1 GLU 41 HG3 0.02 -0.12 0.01 -0.04 2.34 2.20 2p1hA1 GLU 42 H 0.02 0.39 -0.20 -0.55 8.60 8.27 2p1hA1 GLU 42 HA 0.02 0.05 0.37 -0.75 4.29 3.98 2p1hA1 GLU 42 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 2p1hA1 GLU 42 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2p1hA1 GLU 42 HG2 0.01 0.02 -0.39 -0.04 2.34 1.94 2p1hA1 GLU 42 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 2p1hA1 GLU 43 H 0.01 0.47 -0.24 -0.55 8.60 8.29 2p1hA1 GLU 43 HA 0.00 0.02 0.37 -0.75 4.29 3.93 2p1hA1 GLU 43 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 2p1hA1 GLU 43 HB3 0.00 0.06 0.10 -0.04 1.99 2.12 2p1hA1 GLU 43 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2p1hA1 GLU 43 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.27 2p1hA1 LYS 44 H 0.01 0.32 -0.34 -0.55 8.42 7.85 2p1hA1 LYS 44 HA 0.00 0.04 0.34 -0.75 4.32 3.95 2p1hA1 LYS 44 HB2 0.00 0.02 0.10 -0.04 1.87 1.96 2p1hA1 LYS 44 HB3 0.00 0.12 0.08 -0.04 1.79 1.96 2p1hA1 LYS 44 HG2 0.00 0.01 -0.23 -0.04 1.46 1.19 2p1hA1 LYS 44 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2p1hA1 LYS 44 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2p1hA1 LYS 44 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2p1hA1 LYS 44 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2p1hA1 LYS 44 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2p1hA1 VAL 45 H 0.01 0.31 -0.35 -0.55 8.24 7.66 2p1hA1 VAL 45 HA 0.00 0.06 0.48 -0.75 4.13 3.92 2p1hA1 VAL 45 HB 0.01 0.08 0.15 -0.04 2.12 2.32 2p1hA1 VAL 45 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 2p1hA1 VAL 45 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 2p1hA1 ARG 46 H 0.00 0.61 0.03 -0.55 8.46 8.54 2p1hA1 ARG 46 HA -0.00 -0.04 0.37 -0.75 4.34 3.91 2p1hA1 ARG 46 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 2p1hA1 ARG 46 HB3 -0.00 0.09 0.09 -0.04 1.80 1.94 2p1hA1 ARG 46 HG2 -0.01 0.06 -0.17 -0.04 1.67 1.52 2p1hA1 ARG 46 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 2p1hA1 ARG 46 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2p1hA1 ARG 46 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2p1hA1 ASN 47 H 0.00 0.35 -0.58 -0.55 8.53 7.75 2p1hA1 ASN 47 HA -0.00 -0.02 0.30 -0.75 4.76 4.29 2p1hA1 ASN 47 HB2 0.00 -0.01 0.06 -0.04 2.88 2.89 2p1hA1 ASN 47 HB3 0.00 0.23 0.05 -0.04 2.79 3.03 2p1hA1 ASN 47 HD21 0.00 -0.05 0.02 -0.04 7.03 6.95 2p1hA1 ASN 47 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2p1hA1 GLU 48 H -0.00 0.50 -0.59 -0.55 8.60 7.96 2p1hA1 GLU 48 HA 0.00 0.06 0.58 -0.75 4.29 4.18 2p1hA1 GLU 48 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 2p1hA1 GLU 48 HB3 0.00 -0.22 -0.11 -0.04 1.99 1.63 2p1hA1 GLU 48 HG2 0.00 0.17 0.09 -0.04 2.34 2.55 2p1hA1 GLU 48 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 2p1hA1 PRO 49 HA 0.00 0.14 0.47 -0.51 4.44 4.54 2p1hA1 PRO 49 HB2 0.00 -0.02 0.02 -0.04 2.28 2.24 2p1hA1 PRO 49 HB3 0.00 0.06 0.13 -0.04 2.02 2.16 2p1hA1 PRO 49 HG2 0.00 -0.10 0.12 -0.04 2.03 2.01 2p1hA1 PRO 49 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2p1hA1 PRO 49 HD2 0.00 0.04 0.24 -0.04 3.68 3.93 2p1hA1 PRO 49 HD3 0.00 0.24 0.25 -0.04 3.65 4.10 2p1hA1 THR 50 H 0.00 0.08 -0.08 -0.55 8.28 7.73 2p1hA1 THR 50 HA 0.00 0.35 1.12 -0.75 4.39 5.11 2p1hA1 THR 50 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 2p1hA1 THR 50 HG23 0.00 0.04 -0.12 -0.04 1.22 1.11 2p1hA1 GLN 51 H 0.01 0.21 0.19 -0.55 8.47 8.33 2p1hA1 GLN 51 HA 0.01 0.07 0.45 -0.75 4.36 4.14 2p1hA1 GLN 51 HB2 0.01 0.03 0.19 -0.04 2.15 2.34 2p1hA1 GLN 51 HB3 0.02 -0.02 0.20 -0.04 2.02 2.17 2p1hA1 GLN 51 HG2 0.02 0.18 -0.12 -0.04 2.40 2.44 2p1hA1 GLN 51 HG3 0.02 -0.13 0.12 -0.04 2.39 2.35 2p1hA1 GLN 51 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.92 2p1hA1 GLN 51 HE22 0.04 0.16 -0.18 -0.04 7.69 7.67 2p1hA1 GLN 52 H 0.01 0.09 0.03 -0.55 8.47 8.06 2p1hA1 GLN 52 HA 0.01 0.39 0.50 -0.75 4.36 4.51 2p1hA1 GLN 52 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 2p1hA1 GLN 52 HB3 0.01 -0.09 0.07 -0.04 2.02 1.96 2p1hA1 GLN 52 HG2 0.01 0.14 -0.04 -0.04 2.40 2.47 2p1hA1 GLN 52 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 2p1hA1 GLN 52 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.85 2p1hA1 GLN 52 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 2p1hA1 GLN 53 H 0.01 0.01 -0.38 -0.55 8.47 7.56 2p1hA1 GLN 53 HA 0.00 0.07 0.42 -0.75 4.36 4.09 2p1hA1 GLN 53 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 2p1hA1 GLN 53 HB3 0.00 0.06 0.00 -0.04 2.02 2.04 2p1hA1 GLN 53 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 2p1hA1 GLN 53 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 2p1hA1 GLN 53 HE21 0.00 0.03 0.02 -0.04 6.97 6.99 2p1hA1 GLN 53 HE22 0.00 0.02 0.02 -0.04 7.69 7.68 2p1hA1 ARG 54 H 0.00 0.56 -0.11 -0.55 8.46 8.36 2p1hA1 ARG 54 HA 0.00 0.11 0.53 -0.75 4.34 4.22 2p1hA1 ARG 54 HB2 0.00 0.06 0.20 -0.04 1.90 2.12 2p1hA1 ARG 54 HB3 0.00 -0.15 -0.02 -0.04 1.80 1.59 2p1hA1 ARG 54 HG2 0.00 0.23 0.10 -0.04 1.67 1.96 2p1hA1 ARG 54 HG3 0.00 0.13 -0.05 -0.04 1.67 1.71 2p1hA1 ARG 54 HD2 -0.01 -0.20 -0.04 -0.04 3.22 2.93 2p1hA1 ARG 54 HD3 -0.00 0.32 0.03 -0.04 3.22 3.52 2p1hA1 ALA 55 H 0.01 0.64 -0.07 -0.55 8.40 8.44 2p1hA1 ALA 55 HA 0.02 -0.07 0.38 -0.75 4.34 3.91 2p1hA1 ALA 55 HB3 0.01 0.06 0.15 -0.04 1.41 1.60 2p1hA1 ALA 56 H 0.01 0.64 -0.09 -0.55 8.40 8.40 2p1hA1 ALA 56 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 2p1hA1 ALA 56 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2p1hA1 MET 57 H -0.00 0.53 -0.21 -0.55 8.47 8.25 2p1hA1 MET 57 HA -0.01 0.01 0.45 -0.75 4.52 4.21 2p1hA1 MET 57 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 2p1hA1 MET 57 HB3 -0.00 0.12 0.20 -0.04 2.03 2.30 2p1hA1 MET 57 HG2 -0.00 0.10 -0.14 -0.04 2.63 2.54 2p1hA1 MET 57 HG3 -0.00 -0.06 -0.25 -0.04 2.56 2.21 2p1hA1 MET 57 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.05 2p1hA1 LEU 58 H -0.00 0.63 -0.09 -0.55 8.37 8.36 2p1hA1 LEU 58 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 2p1hA1 LEU 58 HB2 0.02 -0.00 0.09 -0.04 1.64 1.70 2p1hA1 LEU 58 HB3 0.01 0.14 0.15 -0.04 1.64 1.90 2p1hA1 LEU 58 HG -0.05 0.02 -0.25 -0.04 1.64 1.32 2p1hA1 LEU 58 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2p1hA1 LEU 58 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 2p1hA1 ILE 59 H -0.03 0.64 -0.18 -0.55 8.25 8.13 2p1hA1 ILE 59 HA -0.18 -0.02 0.38 -0.75 4.18 3.60 2p1hA1 ILE 59 HB -0.02 0.14 0.13 -0.04 1.89 2.09 2p1hA1 ILE 59 HG12 0.00 0.36 0.05 -0.04 1.49 1.86 2p1hA1 ILE 59 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.12 2p1hA1 ILE 59 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2p1hA1 ILE 59 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.70 2p1hA1 LYS 60 H -0.03 0.55 -0.18 -0.55 8.42 8.20 2p1hA1 LYS 60 HA -0.04 0.00 0.38 -0.75 4.32 3.91 2p1hA1 LYS 60 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 2p1hA1 LYS 60 HB3 -0.02 0.12 0.17 -0.04 1.79 2.02 2p1hA1 LYS 60 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.20 2p1hA1 LYS 60 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 2p1hA1 LYS 60 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2p1hA1 LYS 60 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2p1hA1 LYS 60 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2p1hA1 LYS 60 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2p1hA1 MET 61 H -0.04 0.50 -0.22 -0.55 8.47 8.17 2p1hA1 MET 61 HA -0.02 0.07 0.53 -0.75 4.52 4.35 2p1hA1 MET 61 HB2 -0.03 0.07 0.10 -0.04 2.15 2.25 2p1hA1 MET 61 HB3 -0.01 -0.09 0.03 -0.04 2.03 1.91 2p1hA1 MET 61 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.51 2p1hA1 MET 61 HG3 -0.02 0.36 0.07 -0.04 2.56 2.93 2p1hA1 MET 61 HE3 0.00 0.06 -0.07 -0.04 2.10 2.06 2p1hA1 ILE 62 H -0.10 0.59 -0.06 -0.55 8.25 8.13 2p1hA1 ILE 62 HA -0.06 -0.05 0.36 -0.75 4.18 3.67 2p1hA1 ILE 62 HB -0.25 0.14 0.12 -0.04 1.89 1.86 2p1hA1 ILE 62 HG12 -0.25 0.41 0.07 -0.04 1.49 1.68 2p1hA1 ILE 62 HG13 -0.91 -0.07 -0.07 -0.04 1.21 0.11 2p1hA1 ILE 62 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.56 2p1hA1 ILE 62 HD13 -0.10 -0.04 -0.05 -0.04 0.88 0.66 2p1hA1 LEU 63 H -0.08 0.49 -0.38 -0.55 8.37 7.84 2p1hA1 LEU 63 HA -0.10 -0.02 0.37 -0.75 4.35 3.85 2p1hA1 LEU 63 HB2 -0.05 0.23 0.10 -0.04 1.64 1.87 2p1hA1 LEU 63 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 2p1hA1 LEU 63 HG -0.07 0.06 0.01 -0.04 1.64 1.59 2p1hA1 LEU 63 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 2p1hA1 LEU 63 HD23 -0.08 -0.03 -0.00 -0.04 0.89 0.74 2p1hA1 LYS 64 H -0.04 0.43 -0.51 -0.55 8.42 7.74 2p1hA1 LYS 64 HA -0.03 0.19 0.82 -0.75 4.32 4.55 2p1hA1 LYS 64 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 2p1hA1 LYS 64 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.83 2p1hA1 LYS 64 HG2 -0.02 -0.00 0.00 -0.04 1.46 1.40 2p1hA1 LYS 64 HG3 -0.03 0.15 0.01 -0.04 1.46 1.55 2p1hA1 LYS 64 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 2p1hA1 LYS 64 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2p1hA1 LYS 64 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2p1hA1 LYS 64 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.96 2p1hA1 LYS 65 H -0.02 0.44 -0.17 -0.55 8.42 8.11 2p1hA1 LYS 65 HA 0.02 0.13 0.83 -0.75 4.32 4.55 2p1hA1 LYS 65 HB2 0.02 0.16 0.14 -0.04 1.87 2.15 2p1hA1 LYS 65 HB3 0.06 -0.23 0.18 -0.04 1.79 1.76 2p1hA1 LYS 65 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 2p1hA1 LYS 65 HG3 0.01 0.15 -0.08 -0.04 1.46 1.50 2p1hA1 LYS 65 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.65 2p1hA1 LYS 65 HD3 0.09 -0.01 0.06 -0.04 1.68 1.78 2p1hA1 LYS 65 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2p1hA1 LYS 65 HE3 0.07 -0.00 0.09 -0.04 2.99 3.11 2p1hA1 ASP 66 H 0.05 0.07 0.15 -0.55 8.40 8.12 2p1hA1 ASP 66 HA 0.01 0.16 0.47 -0.75 4.63 4.52 2p1hA1 ASP 66 HB2 0.03 -0.12 0.19 -0.04 2.71 2.78 2p1hA1 ASP 66 HB3 0.03 0.14 0.10 -0.04 2.70 2.93 2p1hA1 ASN 67 H 0.02 0.25 0.12 -0.55 8.53 8.37 2p1hA1 ASN 67 HA 0.06 0.15 0.51 -0.75 4.76 4.72 2p1hA1 ASN 67 HB2 0.02 0.03 0.18 -0.04 2.88 3.06 2p1hA1 ASN 67 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 2p1hA1 ASN 67 HD21 -0.01 0.02 0.16 -0.04 7.03 7.16 2p1hA1 ASN 67 HD22 0.00 0.04 0.12 -0.04 7.74 7.86 2p1hA1 ASP 68 H 0.02 0.13 -0.03 -0.55 8.40 7.98 2p1hA1 ASP 68 HA -0.12 0.13 0.51 -0.75 4.63 4.40 2p1hA1 ASP 68 HB2 -0.22 0.09 0.04 -0.04 2.71 2.58 2p1hA1 ASP 68 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 2p1hA1 SER 69 H 0.04 0.09 -0.38 -0.55 8.46 7.66 2p1hA1 SER 69 HA -0.01 0.13 0.55 -0.75 4.49 4.41 2p1hA1 SER 69 HB2 0.09 0.06 0.07 -0.04 3.95 4.14 2p1hA1 SER 69 HB3 0.12 0.08 0.04 -0.04 3.93 4.13 2p1hA1 TYR 70 H 0.15 0.29 -0.21 -0.55 8.29 7.97 2p1hA1 TYR 70 HA 0.08 0.08 0.43 -0.75 4.56 4.39 2p1hA1 TYR 70 HB2 -0.00 0.13 0.07 -0.04 3.06 3.21 2p1hA1 TYR 70 HB3 -0.01 0.09 0.15 -0.04 2.98 3.17 2p1hA1 TYR 70 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 2p1hA1 TYR 70 HE2 0.05 0.04 -0.14 -0.04 6.85 6.76 2p1hA1 VAL 71 H 0.00 0.38 -0.22 -0.55 8.24 7.85 2p1hA1 VAL 71 HA -0.09 0.06 0.46 -0.75 4.13 3.80 2p1hA1 VAL 71 HB -0.14 0.11 0.12 -0.04 2.12 2.16 2p1hA1 VAL 71 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 2p1hA1 VAL 71 HG23 -0.04 0.07 0.04 -0.04 0.95 0.98 2p1hA1 SER 72 H -0.16 0.33 -0.37 -0.55 8.46 7.71 2p1hA1 SER 72 HA -0.01 0.05 0.39 -0.75 4.49 4.16 2p1hA1 SER 72 HB2 -0.51 0.08 0.11 -0.04 3.95 3.59 2p1hA1 SER 72 HB3 0.03 0.16 0.15 -0.04 3.93 4.22 2p1hA1 PHE 73 H 0.17 0.44 -0.31 -0.55 8.34 8.08 2p1hA1 PHE 73 HA 0.02 0.01 0.35 -0.75 4.62 4.24 2p1hA1 PHE 73 HB2 0.05 0.05 0.07 -0.04 3.15 3.27 2p1hA1 PHE 73 HB3 -0.07 0.18 0.15 -0.04 3.06 3.28 2p1hA1 PHE 73 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 2p1hA1 PHE 73 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 2p1hA1 PHE 73 HZ -0.01 -0.01 -0.11 -0.04 7.32 7.15 2p1hA1 TYR 74 H 0.02 0.55 -0.20 -0.55 8.29 8.11 2p1hA1 TYR 74 HA -0.36 -0.01 0.37 -0.75 4.56 3.81 2p1hA1 TYR 74 HB2 -0.39 0.06 0.09 -0.04 3.06 2.78 2p1hA1 TYR 74 HB3 -0.21 0.13 0.20 -0.04 2.98 3.06 2p1hA1 TYR 74 HD2 -0.14 0.02 -0.06 -0.04 7.15 6.93 2p1hA1 TYR 74 HE2 -0.02 0.10 -0.08 -0.04 6.85 6.82 2p1hA1 ASN 75 H -0.01 0.69 -0.18 -0.55 8.53 8.49 2p1hA1 ASN 75 HA -0.35 -0.02 0.38 -0.75 4.76 4.02 2p1hA1 ASN 75 HB2 0.05 0.10 0.12 -0.04 2.88 3.12 2p1hA1 ASN 75 HB3 0.10 -0.04 -0.01 -0.04 2.79 2.80 2p1hA1 ASN 75 HD21 0.07 -0.06 -0.06 -0.04 7.03 6.94 2p1hA1 ASN 75 HD22 0.06 -0.01 -0.08 -0.04 7.74 7.66 2p1hA1 ALA 76 H -0.12 0.52 -0.35 -0.55 8.40 7.91 2p1hA1 ALA 76 HA -0.48 0.01 0.41 -0.75 4.34 3.53 2p1hA1 ALA 76 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2p1hA1 LEU 77 H -0.40 0.59 -0.19 -0.55 8.37 7.82 2p1hA1 LEU 77 HA -0.10 0.00 0.36 -0.75 4.35 3.87 2p1hA1 LEU 77 HB2 -0.44 0.23 0.16 -0.04 1.64 1.55 2p1hA1 LEU 77 HB3 -0.23 -0.04 -0.06 -0.04 1.64 1.27 2p1hA1 LEU 77 HG -1.03 0.18 -0.02 -0.04 1.64 0.72 2p1hA1 LEU 77 HD13 -0.38 -0.03 -0.14 -0.04 0.93 0.34 2p1hA1 LEU 77 HD23 -0.38 -0.03 -0.05 -0.04 0.89 0.39 2p1hA1 LEU 78 H -0.46 0.52 -0.19 -0.55 8.37 7.68 2p1hA1 LEU 78 HA -0.30 -0.09 0.27 -0.75 4.35 3.48 2p1hA1 LEU 78 HB2 -0.66 0.17 0.12 -0.04 1.64 1.22 2p1hA1 LEU 78 HB3 -0.55 -0.02 -0.05 -0.04 1.64 0.98 2p1hA1 LEU 78 HG -0.81 0.09 -0.01 -0.04 1.64 0.87 2p1hA1 LEU 78 HD13 -0.44 -0.00 -0.06 -0.04 0.93 0.38 2p1hA1 LEU 78 HD23 -0.27 -0.03 -0.02 -0.04 0.89 0.53 2p1hA1 HIS 79 H -0.38 0.42 -0.32 -0.55 8.41 7.59 2p1hA1 HIS 79 HA -0.13 0.12 0.74 -0.75 4.63 4.60 2p1hA1 HIS 79 HB2 -0.50 0.07 0.06 -0.04 3.26 2.85 2p1hA1 HIS 79 HB3 -0.10 -0.04 0.08 -0.04 3.20 3.10 2p1hA1 HIS 79 HD2 -0.08 0.02 -0.08 -0.04 6.97 6.78 2p1hA1 HIS 79 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 2p1hA1 GLU 80 H -0.13 0.40 -0.28 -0.55 8.60 8.04 2p1hA1 GLU 80 HA -0.10 0.16 0.80 -0.75 4.29 4.40 2p1hA1 GLU 80 HB2 0.12 0.08 0.05 -0.04 2.09 2.30 2p1hA1 GLU 80 HB3 0.10 -0.11 0.13 -0.04 1.99 2.06 2p1hA1 GLU 80 HG2 -0.12 0.16 -0.03 -0.04 2.34 2.31 2p1hA1 GLU 80 HG3 0.13 -0.15 -0.34 -0.04 2.34 1.95 2p1hA1 GLY 81 H -0.17 0.17 -0.51 -0.55 8.43 7.38 2p1hA1 GLY 81 HA2 -0.22 -0.02 0.28 -0.51 4.01 3.54 2p1hA1 GLY 81 HA3 -0.36 0.09 0.47 -0.51 4.01 3.69 2p1hA1 TYR 82 H -0.13 0.39 -0.03 -0.55 8.29 7.97 2p1hA1 TYR 82 HA -0.08 0.14 0.71 -0.75 4.56 4.58 2p1hA1 TYR 82 HB2 -0.16 0.10 0.05 -0.04 3.06 3.00 2p1hA1 TYR 82 HB3 -0.11 -0.15 0.14 -0.04 2.98 2.81 2p1hA1 TYR 82 HD2 -0.07 -0.06 -0.07 -0.04 7.15 6.91 2p1hA1 TYR 82 HE2 0.02 0.05 0.00 -0.04 6.85 6.89 2p1hA1 LYS 83 H -0.09 0.22 -0.03 -0.55 8.42 7.97 2p1hA1 LYS 83 HA -0.12 0.10 0.38 -0.75 4.32 3.92 2p1hA1 LYS 83 HB2 -0.07 0.00 0.07 -0.04 1.87 1.84 2p1hA1 LYS 83 HB3 -0.08 0.04 0.02 -0.04 1.79 1.74 2p1hA1 LYS 83 HG2 -0.13 0.06 0.08 -0.04 1.46 1.43 2p1hA1 LYS 83 HG3 -0.11 -0.05 0.09 -0.04 1.46 1.35 2p1hA1 LYS 83 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.59 2p1hA1 LYS 83 HD3 -0.08 0.00 0.02 -0.04 1.68 1.59 2p1hA1 LYS 83 HE2 -0.09 0.06 0.05 -0.04 2.99 2.96 2p1hA1 LYS 83 HE3 -0.09 0.01 0.05 -0.04 2.99 2.91 2p1hA1 ASP 84 H -0.02 0.13 -0.17 -0.55 8.40 7.80 2p1hA1 ASP 84 HA -0.03 0.11 0.41 -0.75 4.63 4.36 2p1hA1 ASP 84 HB2 0.01 -0.00 0.02 -0.04 2.71 2.70 2p1hA1 ASP 84 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 2p1hA1 LEU 85 H 0.02 0.12 -0.29 -0.55 8.37 7.67 2p1hA1 LEU 85 HA -0.04 0.10 0.43 -0.75 4.35 4.09 2p1hA1 LEU 85 HB2 -0.03 0.12 0.06 -0.04 1.64 1.74 2p1hA1 LEU 85 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.55 2p1hA1 LEU 85 HG 0.07 -0.08 -0.01 -0.04 1.64 1.57 2p1hA1 LEU 85 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.74 2p1hA1 LEU 85 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2p1hA1 ALA 86 H -0.06 0.43 -0.19 -0.55 8.40 8.02 2p1hA1 ALA 86 HA 0.00 0.05 0.42 -0.75 4.34 4.05 2p1hA1 ALA 86 HB3 -0.29 0.02 0.02 -0.04 1.41 1.11 2p1hA1 ALA 87 H -0.02 0.61 -0.12 -0.55 8.40 8.32 2p1hA1 ALA 87 HA 0.07 -0.00 0.38 -0.75 4.34 4.04 2p1hA1 ALA 87 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 2p1hA1 LEU 88 H -0.04 0.27 -0.60 -0.55 8.37 7.46 2p1hA1 LEU 88 HA -0.10 0.04 0.45 -0.75 4.35 3.98 2p1hA1 LEU 88 HB2 -0.22 0.24 0.10 -0.04 1.64 1.71 2p1hA1 LEU 88 HB3 -0.89 -0.04 0.01 -0.04 1.64 0.68 2p1hA1 LEU 88 HG -0.11 0.25 0.10 -0.04 1.64 1.83 2p1hA1 LEU 88 HD13 -0.15 -0.04 0.00 -0.04 0.93 0.70 2p1hA1 LEU 88 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 2p1hA1 LEU 89 H 0.06 0.30 -0.24 -0.55 8.37 7.96 2p1hA1 LEU 89 HA 0.13 0.12 0.56 -0.75 4.35 4.40 2p1hA1 LEU 89 HB2 0.20 0.05 0.04 -0.04 1.64 1.90 2p1hA1 LEU 89 HB3 0.16 -0.07 0.02 -0.04 1.64 1.71 2p1hA1 LEU 89 HG 0.08 0.25 0.02 -0.04 1.64 1.95 2p1hA1 LEU 89 HD13 0.19 -0.03 -0.09 -0.04 0.93 0.95 2p1hA1 LEU 89 HD23 0.25 -0.00 -0.19 -0.04 0.89 0.91 2p1hA1 HIS 90 H 0.20 0.35 -0.26 -0.55 8.41 8.15 2p1hA1 HIS 90 HA -0.25 -0.01 0.31 -0.75 4.63 3.93 2p1hA1 HIS 90 HB2 0.13 -0.01 0.07 -0.04 3.26 3.42 2p1hA1 HIS 90 HB3 0.03 0.13 0.13 -0.04 3.20 3.44 2p1hA1 HIS 90 HD2 0.05 -0.03 -0.02 -0.04 6.97 6.92 2p1hA1 HIS 90 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 2p1hA1 ASP 91 H 0.10 0.21 -0.18 -0.55 8.40 7.99 2p1hA1 ASP 91 HA -0.18 0.05 0.31 -0.75 4.63 4.05 2p1hA1 ASP 91 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 2p1hA1 ASP 91 HB3 0.10 -0.01 0.08 -0.04 2.70 2.82 2p1hA1 GLY 92 H -0.05 0.41 -0.69 -0.55 8.43 7.56 2p1hA1 GLY 92 HA2 -0.02 0.11 0.67 -0.51 4.01 4.26 2p1hA1 GLY 92 HA3 0.04 -0.03 0.21 -0.51 4.01 3.72 2p1hA1 ILE 93 H -0.23 0.56 -0.03 -0.55 8.25 8.00 2p1hA1 ILE 93 HA 0.04 0.01 0.47 -0.75 4.18 3.95 2p1hA1 ILE 93 HB -0.41 0.05 0.11 -0.04 1.89 1.61 2p1hA1 ILE 93 HG12 -0.49 0.27 0.14 -0.04 1.49 1.36 2p1hA1 ILE 93 HG13 -1.49 -0.09 -0.02 -0.04 1.21 -0.44 2p1hA1 ILE 93 HG23 -0.30 -0.05 -0.09 -0.04 0.93 0.45 2p1hA1 ILE 93 HD13 -0.40 -0.04 -0.14 -0.04 0.88 0.25 2p1hA1 PRO 94 HA -0.03 0.11 0.18 -0.51 4.44 4.19 2p1hA1 PRO 94 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 2p1hA1 PRO 94 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2p1hA1 PRO 94 HG2 0.04 -0.08 0.15 -0.04 2.03 2.10 2p1hA1 PRO 94 HG3 0.01 0.01 0.13 -0.04 2.03 2.13 2p1hA1 PRO 94 HD2 0.08 0.07 0.15 -0.04 3.68 3.94 2p1hA1 PRO 94 HD3 0.19 0.22 0.29 -0.04 3.65 4.31