============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 3 1.040 5.313 3.640 -4.926 -99.200 -91.000 TRP6 3 1.020 4.063 3.034 -6.884 -99.200 -91.000 HIS 17 0.900 15.758 17.861 -3.706 -99.200 -91.000 PHE 38 1.000 15.654 13.501 7.092 -99.200 -91.000 TYR 54 0.840 4.904 7.822 -0.823 -99.200 -91.000 HIS 62 0.900 17.875 9.518 6.970 -99.200 -91.000 TYR 72 0.840 8.689 9.379 -17.924 -99.200 -91.000 TRP 77 1.040 11.471 13.792 -15.923 -99.200 -91.000 TRP6 77 1.020 12.996 13.610 -17.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsoA12 MET 1 HA -0.24 -0.10 0.25 -0.75 4.52 3.68 2jsoA12 MET 1 HB2 -0.13 -0.02 0.04 -0.04 2.15 1.99 2jsoA12 MET 1 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.96 2jsoA12 MET 1 HG2 -0.56 -0.04 -0.08 -0.04 2.63 1.91 2jsoA12 MET 1 HG3 -1.37 0.04 -0.29 -0.04 2.56 0.89 2jsoA12 MET 1 HE3 -1.11 -0.00 -0.00 -0.04 2.10 0.94 2jsoA12 GLU 2 H -0.42 0.16 0.21 -0.55 8.60 8.00 2jsoA12 GLU 2 HA -0.02 0.24 0.95 -0.75 4.29 4.72 2jsoA12 GLU 2 HB2 -0.11 -0.08 0.04 -0.04 2.09 1.90 2jsoA12 GLU 2 HB3 0.00 0.05 0.07 -0.04 1.99 2.06 2jsoA12 GLU 2 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 2jsoA12 GLU 2 HG3 -0.00 0.13 -0.12 -0.04 2.34 2.31 2jsoA12 TRP 3 H 0.23 0.70 0.38 -0.55 7.97 8.73 2jsoA12 TRP 3 HA 0.01 0.20 0.88 -0.75 4.62 4.95 2jsoA12 TRP 3 HB2 -0.01 -0.02 -0.05 -0.04 3.23 3.11 2jsoA12 TRP 3 HB3 -0.02 -0.05 0.04 -0.04 3.23 3.16 2jsoA12 TRP 3 HD1 0.22 0.10 -0.13 -0.04 7.22 7.36 2jsoA12 TRP 3 HE1 0.20 0.09 -0.20 -0.04 10.20 10.25 2jsoA12 TRP 3 HE3 -0.00 0.02 -0.53 -0.04 7.59 7.04 2jsoA12 TRP 3 HZ2 0.06 0.03 -0.14 -0.04 7.44 7.35 2jsoA12 TRP 3 HZ3 0.01 -0.06 -0.25 -0.04 7.13 6.78 2jsoA12 TRP 3 HH2 0.02 -0.01 -0.13 -0.04 7.19 7.03 2jsoA12 LEU 4 H 0.24 0.63 0.26 -0.55 8.37 8.95 2jsoA12 LEU 4 HA 0.08 0.32 0.94 -0.75 4.35 4.93 2jsoA12 LEU 4 HB2 0.04 -0.05 -0.11 -0.04 1.64 1.48 2jsoA12 LEU 4 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 2jsoA12 LEU 4 HG 0.02 -0.00 -0.47 -0.04 1.64 1.15 2jsoA12 LEU 4 HD13 0.02 0.04 -0.14 -0.04 0.93 0.80 2jsoA12 LEU 4 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 2jsoA12 VAL 5 H 0.05 0.86 0.32 -0.55 8.24 8.92 2jsoA12 VAL 5 HA 0.02 0.16 0.74 -0.75 4.13 4.30 2jsoA12 VAL 5 HB 0.02 -0.09 0.22 -0.04 2.12 2.24 2jsoA12 VAL 5 HG13 0.02 -0.05 -0.31 -0.04 0.97 0.60 2jsoA12 VAL 5 HG23 0.03 0.04 -0.14 -0.04 0.95 0.83 2jsoA12 LYS 6 H -0.01 0.66 0.37 -0.55 8.42 8.88 2jsoA12 LYS 6 HA -0.02 0.06 0.74 -0.75 4.32 4.34 2jsoA12 LYS 6 HB2 -0.08 0.13 0.14 -0.04 1.87 2.02 2jsoA12 LYS 6 HB3 -0.10 -0.00 0.07 -0.04 1.79 1.72 2jsoA12 LYS 6 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 2jsoA12 LYS 6 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.38 2jsoA12 LYS 6 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2jsoA12 LYS 6 HD3 -0.07 0.03 0.03 -0.04 1.68 1.63 2jsoA12 LYS 6 HE2 -0.06 -0.01 0.11 -0.04 2.99 2.98 2jsoA12 LYS 6 HE3 -0.03 -0.02 0.08 -0.04 2.99 2.98 2jsoA12 LYS 7 H -0.01 0.23 0.28 -0.55 8.42 8.36 2jsoA12 LYS 7 HA 0.03 0.13 0.52 -0.75 4.32 4.25 2jsoA12 LYS 7 HB2 -0.04 -0.08 0.02 -0.04 1.87 1.74 2jsoA12 LYS 7 HB3 0.14 0.06 -0.00 -0.04 1.79 1.95 2jsoA12 LYS 7 HG2 -0.01 0.06 0.12 -0.04 1.46 1.59 2jsoA12 LYS 7 HG3 -0.14 0.04 -0.26 -0.04 1.46 1.06 2jsoA12 LYS 7 HD2 -0.57 -0.05 -0.06 -0.04 1.69 0.97 2jsoA12 LYS 7 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2jsoA12 LYS 7 HE2 -0.33 0.02 -0.04 -0.04 2.99 2.59 2jsoA12 LYS 7 HE3 -0.63 -0.03 -0.04 -0.04 2.99 2.25 2jsoA12 SER 8 H 0.10 0.34 0.20 -0.55 8.46 8.55 2jsoA12 SER 8 HA 0.11 0.22 0.81 -0.75 4.49 4.88 2jsoA12 SER 8 HB2 0.06 0.14 -0.08 -0.04 3.95 4.03 2jsoA12 SER 8 HB3 0.04 0.04 -0.24 -0.04 3.93 3.72 2jsoA12 CYS 9 H 0.15 0.61 0.25 -0.55 8.50 8.97 2jsoA12 CYS 9 HA 0.11 0.11 0.89 -0.75 4.58 4.94 2jsoA12 CYS 9 HB2 0.09 -0.06 0.24 -0.04 2.97 3.21 2jsoA12 CYS 9 HB3 0.04 0.09 0.08 -0.04 2.97 3.14 2jsoA12 CYS 10 H 0.11 0.13 0.11 -0.55 8.50 8.30 2jsoA12 CYS 10 HA 0.31 0.04 0.49 -0.75 4.58 4.67 2jsoA12 CYS 10 HB2 0.06 -0.00 0.08 -0.04 2.97 3.07 2jsoA12 CYS 10 HB3 0.10 0.03 0.05 -0.04 2.97 3.11 2jsoA12 ASN 11 H -0.00 0.26 0.23 -0.55 8.53 8.48 2jsoA12 ASN 11 HA -0.07 0.07 0.67 -0.75 4.76 4.68 2jsoA12 ASN 11 HB2 -0.13 0.04 0.11 -0.04 2.88 2.86 2jsoA12 ASN 11 HB3 -0.20 0.19 -0.28 -0.04 2.79 2.46 2jsoA12 ASN 11 HD21 -1.65 -0.04 -0.23 -0.04 7.03 5.07 2jsoA12 ASN 11 HD22 -0.75 0.12 -0.95 -0.04 7.74 6.12 2jsoA12 LYS 12 H -0.06 0.05 0.25 -0.55 8.42 8.10 2jsoA12 LYS 12 HA -0.04 0.18 0.70 -0.75 4.32 4.40 2jsoA12 LYS 12 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.80 2jsoA12 LYS 12 HB3 -0.02 0.05 0.00 -0.04 1.79 1.79 2jsoA12 LYS 12 HG2 0.00 0.09 -0.04 -0.04 1.46 1.48 2jsoA12 LYS 12 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.40 2jsoA12 LYS 12 HD2 -0.01 0.00 0.06 -0.04 1.69 1.70 2jsoA12 LYS 12 HD3 -0.01 -0.00 0.16 -0.04 1.68 1.78 2jsoA12 LYS 12 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 2jsoA12 LYS 12 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2jsoA12 GLN 13 H -0.06 -0.02 0.27 -0.55 8.47 8.11 2jsoA12 GLN 13 HA -0.03 0.12 0.34 -0.75 4.36 4.03 2jsoA12 GLN 13 HB2 -0.05 0.23 0.25 -0.04 2.15 2.55 2jsoA12 GLN 13 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 2jsoA12 GLN 13 HG2 -0.03 0.06 0.08 -0.04 2.40 2.47 2jsoA12 GLN 13 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.36 2jsoA12 GLN 13 HE21 -0.04 0.03 0.08 -0.04 6.97 7.00 2jsoA12 GLN 13 HE22 -0.04 0.04 0.04 -0.04 7.69 7.69 2jsoA12 ASP 14 H -0.07 -0.02 -0.03 -0.55 8.40 7.73 2jsoA12 ASP 14 HA -0.04 0.23 0.76 -0.75 4.63 4.84 2jsoA12 ASP 14 HB2 -0.04 0.04 -0.13 -0.04 2.71 2.54 2jsoA12 ASP 14 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.67 2jsoA12 ASN 15 H -0.08 -0.03 -0.21 -0.55 8.53 7.66 2jsoA12 ASN 15 HA -0.11 0.05 0.17 -0.75 4.76 4.12 2jsoA12 ASN 15 HB2 -0.02 0.01 -0.01 -0.04 2.88 2.82 2jsoA12 ASN 15 HB3 -0.02 0.16 0.15 -0.04 2.79 3.05 2jsoA12 ASN 15 HD21 0.02 -0.02 0.10 -0.04 7.03 7.09 2jsoA12 ASN 15 HD22 0.05 0.60 0.29 -0.04 7.74 8.63 2jsoA12 ARG 16 H -0.09 -0.06 -0.91 -0.55 8.46 6.85 2jsoA12 ARG 16 HA -0.01 0.16 0.69 -0.75 4.34 4.43 2jsoA12 ARG 16 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 2jsoA12 ARG 16 HB3 -0.06 -0.10 0.11 -0.04 1.80 1.71 2jsoA12 ARG 16 HG2 -0.02 0.03 -0.18 -0.04 1.67 1.46 2jsoA12 ARG 16 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.68 2jsoA12 ARG 16 HD2 -0.03 -0.08 -0.37 -0.04 3.22 2.69 2jsoA12 ARG 16 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.01 2jsoA12 HIS 17 H 0.07 0.23 0.27 -0.55 8.41 8.44 2jsoA12 HIS 17 HA 0.01 0.24 0.74 -0.75 4.63 4.87 2jsoA12 HIS 17 HB2 0.02 -0.06 -0.06 -0.04 3.26 3.13 2jsoA12 HIS 17 HB3 0.03 -0.05 -0.02 -0.04 3.20 3.12 2jsoA12 HIS 17 HD2 0.02 0.09 -0.10 -0.04 6.97 6.93 2jsoA12 HIS 17 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 2jsoA12 VAL 18 H 0.15 0.32 0.28 -0.55 8.24 8.43 2jsoA12 VAL 18 HA 0.07 0.20 0.76 -0.75 4.13 4.41 2jsoA12 VAL 18 HB 0.09 -0.06 -0.01 -0.04 2.12 2.10 2jsoA12 VAL 18 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.91 2jsoA12 VAL 18 HG23 0.01 0.05 -0.33 -0.04 0.95 0.63 2jsoA12 LEU 19 H 0.08 0.73 0.35 -0.55 8.37 8.98 2jsoA12 LEU 19 HA 0.12 0.13 0.68 -0.75 4.35 4.52 2jsoA12 LEU 19 HB2 0.01 -0.02 -0.11 -0.04 1.64 1.48 2jsoA12 LEU 19 HB3 0.05 0.07 0.17 -0.04 1.64 1.89 2jsoA12 LEU 19 HG 0.01 0.06 -0.18 -0.04 1.64 1.49 2jsoA12 LEU 19 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 2jsoA12 LEU 19 HD23 0.07 -0.02 -0.40 -0.04 0.89 0.49 2jsoA12 MET 20 H 0.03 0.52 0.23 -0.55 8.47 8.71 2jsoA12 MET 20 HA 0.02 0.22 1.10 -0.75 4.52 5.10 2jsoA12 MET 20 HB2 -0.13 -0.03 0.02 -0.04 2.15 1.97 2jsoA12 MET 20 HB3 -0.11 -0.16 0.26 -0.04 2.03 1.97 2jsoA12 MET 20 HG2 -0.17 0.02 -0.01 -0.04 2.63 2.43 2jsoA12 MET 20 HG3 -0.09 0.11 0.10 -0.04 2.56 2.64 2jsoA12 MET 20 HE3 -0.28 -0.01 -0.09 -0.04 2.10 1.68 2jsoA12 LEU 21 H -0.05 0.24 -0.06 -0.55 8.37 7.95 2jsoA12 LEU 21 HA 0.01 0.14 0.57 -0.75 4.35 4.32 2jsoA12 LEU 21 HB2 -0.23 -0.05 -0.18 -0.04 1.64 1.13 2jsoA12 LEU 21 HB3 -0.29 0.04 -0.22 -0.04 1.64 1.13 2jsoA12 LEU 21 HG -0.12 0.01 -0.17 -0.04 1.64 1.32 2jsoA12 LEU 21 HD13 -0.12 -0.01 -0.27 -0.04 0.93 0.49 2jsoA12 LEU 21 HD23 -0.67 0.02 -0.19 -0.04 0.89 0.01 2jsoA12 CYS 22 H 0.17 0.35 0.37 -0.55 8.50 8.84 2jsoA12 CYS 22 HA 0.16 0.15 0.95 -0.75 4.58 5.09 2jsoA12 CYS 22 HB2 0.05 0.02 0.14 -0.04 2.97 3.14 2jsoA12 CYS 22 HB3 0.03 0.00 0.26 -0.04 2.97 3.22 2jsoA12 ASP 23 H 0.14 0.52 0.26 -0.55 8.40 8.77 2jsoA12 ASP 23 HA -0.09 0.19 0.60 -0.75 4.63 4.57 2jsoA12 ASP 23 HB2 -0.01 0.13 0.10 -0.04 2.71 2.88 2jsoA12 ASP 23 HB3 0.02 -0.24 0.17 -0.04 2.70 2.62 2jsoA12 ALA 24 H -0.15 0.27 0.16 -0.55 8.40 8.13 2jsoA12 ALA 24 HA -0.02 0.07 0.43 -0.75 4.34 4.07 2jsoA12 ALA 24 HB3 -0.09 0.05 0.08 -0.04 1.41 1.41 2jsoA12 GLY 25 H -0.01 0.40 0.23 -0.55 8.43 8.50 2jsoA12 GLY 25 HA2 -0.02 0.07 0.34 -0.51 4.01 3.89 2jsoA12 GLY 25 HA3 -0.03 0.10 0.33 -0.51 4.01 3.90 2jsoA12 GLY 26 H -0.00 0.49 0.07 -0.55 8.43 8.44 2jsoA12 GLY 26 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 2jsoA12 GLY 26 HA3 -0.03 0.16 0.52 -0.51 4.01 4.16 2jsoA12 ALA 27 H -0.01 0.04 -0.24 -0.55 8.40 7.64 2jsoA12 ALA 27 HA -0.01 0.13 0.20 -0.75 4.34 3.90 2jsoA12 ALA 27 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 2jsoA12 ILE 28 H 0.03 0.07 -0.25 -0.55 8.25 7.55 2jsoA12 ILE 28 HA 0.04 0.18 0.71 -0.75 4.18 4.35 2jsoA12 ILE 28 HB 0.13 -0.12 0.02 -0.04 1.89 1.88 2jsoA12 ILE 28 HG12 0.04 0.13 -0.03 -0.04 1.49 1.59 2jsoA12 ILE 28 HG13 0.03 -0.12 -0.45 -0.04 1.21 0.63 2jsoA12 ILE 28 HG23 0.14 0.03 -0.04 -0.04 0.93 1.02 2jsoA12 ILE 28 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 2jsoA12 LYS 29 H 0.05 0.24 0.22 -0.55 8.42 8.38 2jsoA12 LYS 29 HA 0.02 0.22 1.04 -0.75 4.32 4.85 2jsoA12 LYS 29 HB2 -0.11 -0.03 0.04 -0.04 1.87 1.73 2jsoA12 LYS 29 HB3 -0.20 0.04 0.06 -0.04 1.79 1.64 2jsoA12 LYS 29 HG2 -0.08 0.08 -0.19 -0.04 1.46 1.23 2jsoA12 LYS 29 HG3 -0.09 0.02 -0.32 -0.04 1.46 1.02 2jsoA12 LYS 29 HD2 -0.32 -0.02 -0.05 -0.04 1.69 1.25 2jsoA12 LYS 29 HD3 -0.36 -0.03 -0.04 -0.04 1.68 1.21 2jsoA12 LYS 29 HE2 -0.20 -0.03 -0.01 -0.04 2.99 2.71 2jsoA12 LYS 29 HE3 -0.12 -0.05 0.01 -0.04 2.99 2.79 2jsoA12 MET 30 H 0.00 0.74 0.41 -0.55 8.47 9.08 2jsoA12 MET 30 HA 0.04 -0.04 0.82 -0.75 4.52 4.58 2jsoA12 MET 30 HB2 -0.18 0.03 -0.10 -0.04 2.15 1.86 2jsoA12 MET 30 HB3 -0.16 0.11 0.12 -0.04 2.03 2.05 2jsoA12 MET 30 HG2 -0.04 -0.02 0.00 -0.04 2.63 2.53 2jsoA12 MET 30 HG3 0.01 -0.10 -0.53 -0.04 2.56 1.90 2jsoA12 MET 30 HE3 -0.27 0.00 -0.16 -0.04 2.10 1.63 2jsoA12 ILE 31 H -0.03 0.76 0.36 -0.55 8.25 8.79 2jsoA12 ILE 31 HA 0.06 0.20 1.06 -0.75 4.18 4.74 2jsoA12 ILE 31 HB 0.04 -0.04 -0.02 -0.04 1.89 1.83 2jsoA12 ILE 31 HG12 0.25 0.02 -0.09 -0.04 1.49 1.63 2jsoA12 ILE 31 HG13 0.18 -0.09 -0.53 -0.04 1.21 0.74 2jsoA12 ILE 31 HG23 0.16 0.02 -0.08 -0.04 0.93 1.00 2jsoA12 ILE 31 HD13 -0.04 0.03 -0.23 -0.04 0.88 0.60 2jsoA12 ALA 32 H 0.01 0.70 0.34 -0.55 8.40 8.90 2jsoA12 ALA 32 HA -0.06 0.17 0.87 -0.75 4.34 4.56 2jsoA12 ALA 32 HB3 -0.15 0.01 -0.03 -0.04 1.41 1.20 2jsoA12 GLU 33 H -0.02 0.71 0.33 -0.55 8.60 9.07 2jsoA12 GLU 33 HA 0.03 0.14 0.97 -0.75 4.29 4.67 2jsoA12 GLU 33 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2jsoA12 GLU 33 HB3 -0.00 -0.09 0.18 -0.04 1.99 2.04 2jsoA12 GLU 33 HG2 0.00 0.09 -0.07 -0.04 2.34 2.32 2jsoA12 GLU 33 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 2jsoA12 VAL 34 H 0.04 0.81 0.32 -0.55 8.24 8.86 2jsoA12 VAL 34 HA 0.03 0.15 1.01 -0.75 4.13 4.56 2jsoA12 VAL 34 HB 0.05 0.10 -0.05 -0.04 2.12 2.17 2jsoA12 VAL 34 HG13 -0.03 0.00 -0.45 -0.04 0.97 0.46 2jsoA12 VAL 34 HG23 0.09 -0.02 -0.34 -0.04 0.95 0.64 2jsoA12 LYS 35 H 0.06 0.67 0.39 -0.55 8.42 8.98 2jsoA12 LYS 35 HA 0.09 0.11 0.70 -0.75 4.32 4.47 2jsoA12 LYS 35 HB2 0.03 0.02 -0.08 -0.04 1.87 1.80 2jsoA12 LYS 35 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 2jsoA12 LYS 35 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 2jsoA12 LYS 35 HG3 0.03 0.07 -0.07 -0.04 1.46 1.45 2jsoA12 LYS 35 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2jsoA12 LYS 35 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 2jsoA12 LYS 35 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.82 2jsoA12 LYS 35 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.85 2jsoA12 SER 36 H 0.13 0.36 0.25 -0.55 8.46 8.65 2jsoA12 SER 36 HA 0.10 0.15 1.04 -0.75 4.49 5.03 2jsoA12 SER 36 HB2 0.09 0.04 0.01 -0.04 3.95 4.05 2jsoA12 SER 36 HB3 0.05 0.11 0.11 -0.04 3.93 4.16 2jsoA12 ASP 37 H 0.12 0.35 0.32 -0.55 8.40 8.64 2jsoA12 ASP 37 HA -0.16 0.18 0.83 -0.75 4.63 4.72 2jsoA12 ASP 37 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.58 2jsoA12 ASP 37 HB3 -0.22 0.02 0.12 -0.04 2.70 2.57 2jsoA12 PHE 38 H 0.07 0.23 0.17 -0.55 8.34 8.26 2jsoA12 PHE 38 HA -0.11 0.11 0.67 -0.75 4.62 4.54 2jsoA12 PHE 38 HB2 -0.09 0.04 -0.04 -0.04 3.15 3.02 2jsoA12 PHE 38 HB3 -0.32 -0.01 0.10 -0.04 3.06 2.80 2jsoA12 PHE 38 HD2 -0.26 0.08 0.07 -0.04 7.28 7.14 2jsoA12 PHE 38 HE2 0.02 0.02 0.05 -0.04 7.38 7.43 2jsoA12 PHE 38 HZ 0.07 0.03 0.01 -0.04 7.32 7.39 2jsoA12 ALA 39 H 0.04 0.10 0.11 -0.55 8.40 8.10 2jsoA12 ALA 39 HA -0.06 0.08 0.48 -0.75 4.34 4.08 2jsoA12 ALA 39 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2jsoA12 VAL 40 H -0.12 0.28 0.15 -0.55 8.24 8.01 2jsoA12 VAL 40 HA -0.01 0.08 0.54 -0.75 4.13 3.99 2jsoA12 VAL 40 HB -0.01 0.11 -0.23 -0.04 2.12 1.95 2jsoA12 VAL 40 HG13 -0.17 0.00 -0.10 -0.04 0.97 0.65 2jsoA12 VAL 40 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2jsoA12 LYS 41 H 0.00 0.28 0.09 -0.55 8.42 8.24 2jsoA12 LYS 41 HA 0.01 0.06 0.47 -0.75 4.32 4.10 2jsoA12 LYS 41 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 2jsoA12 LYS 41 HB3 0.00 0.03 -0.26 -0.04 1.79 1.52 2jsoA12 LYS 41 HG2 0.01 0.25 -0.15 -0.04 1.46 1.53 2jsoA12 LYS 41 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.33 2jsoA12 LYS 41 HD2 0.01 -0.08 -0.20 -0.04 1.69 1.37 2jsoA12 LYS 41 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.46 2jsoA12 LYS 41 HE2 0.01 0.19 -0.11 -0.04 2.99 3.04 2jsoA12 LYS 41 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 2jsoA12 VAL 42 H 0.02 0.08 0.02 -0.55 8.24 7.81 2jsoA12 VAL 42 HA 0.01 0.03 0.17 -0.75 4.13 3.58 2jsoA12 VAL 42 HB 0.02 0.00 0.01 -0.04 2.12 2.11 2jsoA12 VAL 42 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 2jsoA12 VAL 42 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.79 2jsoA12 GLY 43 H 0.01 0.58 0.35 -0.55 8.43 8.83 2jsoA12 GLY 43 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 2jsoA12 GLY 43 HA3 0.01 0.05 0.56 -0.51 4.01 4.12 2jsoA12 ASP 44 H 0.02 0.19 0.19 -0.55 8.40 8.25 2jsoA12 ASP 44 HA 0.02 0.19 0.97 -0.75 4.63 5.06 2jsoA12 ASP 44 HB2 0.03 0.02 0.13 -0.04 2.71 2.84 2jsoA12 ASP 44 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 2jsoA12 LEU 45 H 0.03 0.30 0.31 -0.55 8.37 8.46 2jsoA12 LEU 45 HA 0.06 0.25 0.93 -0.75 4.35 4.84 2jsoA12 LEU 45 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 2jsoA12 LEU 45 HB3 0.04 -0.04 -0.25 -0.04 1.64 1.34 2jsoA12 LEU 45 HG 0.07 0.00 -0.06 -0.04 1.64 1.60 2jsoA12 LEU 45 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2jsoA12 LEU 45 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 2jsoA12 LEU 46 H 0.15 0.66 0.26 -0.55 8.37 8.90 2jsoA12 LEU 46 HA 0.16 0.37 0.64 -0.75 4.35 4.77 2jsoA12 LEU 46 HB2 0.23 -0.12 -0.05 -0.04 1.64 1.66 2jsoA12 LEU 46 HB3 0.23 0.03 -0.13 -0.04 1.64 1.73 2jsoA12 LEU 46 HG 0.07 -0.07 -0.40 -0.04 1.64 1.20 2jsoA12 LEU 46 HD13 -0.11 -0.02 -0.21 -0.04 0.93 0.54 2jsoA12 LEU 46 HD23 0.07 0.04 -0.07 -0.04 0.89 0.89 2jsoA12 SER 47 H 0.19 0.30 0.04 -0.55 8.46 8.45 2jsoA12 SER 47 HA 0.19 0.23 0.93 -0.75 4.49 5.09 2jsoA12 SER 47 HB2 0.04 -0.02 0.04 -0.04 3.95 3.97 2jsoA12 SER 47 HB3 0.03 0.12 0.02 -0.04 3.93 4.06 2jsoA12 PRO 48 HA -1.03 0.06 0.50 -0.51 4.44 3.46 2jsoA12 PRO 48 HB2 -0.30 -0.02 -0.13 -0.04 2.28 1.80 2jsoA12 PRO 48 HB3 -0.80 0.01 0.03 -0.04 2.02 1.22 2jsoA12 PRO 48 HG2 -0.05 0.01 0.05 -0.04 2.03 1.99 2jsoA12 PRO 48 HG3 0.07 0.09 0.07 -0.04 2.03 2.21 2jsoA12 PRO 48 HD2 0.05 0.12 0.27 -0.04 3.68 4.09 2jsoA12 PRO 48 HD3 0.29 0.13 0.24 -0.04 3.65 4.27 2jsoA12 LEU 49 H -0.32 0.50 0.47 -0.55 8.37 8.47 2jsoA12 LEU 49 HA -0.07 0.14 0.78 -0.75 4.35 4.45 2jsoA12 LEU 49 HB2 -0.04 0.00 -0.00 -0.04 1.64 1.56 2jsoA12 LEU 49 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 2jsoA12 LEU 49 HG -0.04 -0.01 -0.29 -0.04 1.64 1.27 2jsoA12 LEU 49 HD13 0.01 0.01 -0.19 -0.04 0.93 0.73 2jsoA12 LEU 49 HD23 -0.03 0.03 0.01 -0.04 0.89 0.85 2jsoA12 GLN 50 H -0.15 0.48 0.42 -0.55 8.47 8.67 2jsoA12 GLN 50 HA -0.05 0.15 0.37 -0.75 4.36 4.07 2jsoA12 GLN 50 HB2 -0.00 -0.09 0.18 -0.04 2.15 2.19 2jsoA12 GLN 50 HB3 -0.02 0.19 0.11 -0.04 2.02 2.26 2jsoA12 GLN 50 HG2 -0.01 0.04 -0.17 -0.04 2.40 2.22 2jsoA12 GLN 50 HG3 0.01 -0.19 -0.10 -0.04 2.39 2.06 2jsoA12 GLN 50 HE21 0.03 -0.03 -0.22 -0.04 6.97 6.72 2jsoA12 GLN 50 HE22 0.02 0.05 -0.07 -0.04 7.69 7.66 2jsoA12 ASN 51 H -0.00 0.18 0.14 -0.55 8.53 8.31 2jsoA12 ASN 51 HA 0.06 0.09 0.31 -0.75 4.76 4.47 2jsoA12 ASN 51 HB2 0.03 0.02 0.12 -0.04 2.88 3.01 2jsoA12 ASN 51 HB3 0.03 -0.02 0.10 -0.04 2.79 2.86 2jsoA12 ASN 51 HD21 0.04 0.00 -0.21 -0.04 7.03 6.82 2jsoA12 ASN 51 HD22 0.04 0.01 -0.11 -0.04 7.74 7.63 2jsoA12 ALA 52 H 0.04 0.01 -0.33 -0.55 8.40 7.58 2jsoA12 ALA 52 HA 0.11 0.21 0.77 -0.75 4.34 4.68 2jsoA12 ALA 52 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2jsoA12 LEU 53 H 0.06 0.46 -0.09 -0.55 8.37 8.26 2jsoA12 LEU 53 HA 0.15 0.33 0.80 -0.75 4.35 4.88 2jsoA12 LEU 53 HB2 0.02 -0.13 0.02 -0.04 1.64 1.51 2jsoA12 LEU 53 HB3 0.06 0.06 -0.10 -0.04 1.64 1.62 2jsoA12 LEU 53 HG 0.06 0.02 -0.24 -0.04 1.64 1.43 2jsoA12 LEU 53 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 2jsoA12 LEU 53 HD23 0.09 0.03 -0.12 -0.04 0.89 0.85 2jsoA12 TYR 54 H 0.24 0.65 0.31 -0.55 8.29 8.94 2jsoA12 TYR 54 HA 0.05 0.14 0.85 -0.75 4.56 4.85 2jsoA12 TYR 54 HB2 0.05 -0.04 -0.05 -0.04 3.06 2.98 2jsoA12 TYR 54 HB3 0.07 0.05 -0.11 -0.04 2.98 2.95 2jsoA12 TYR 54 HD2 0.10 -0.09 -0.54 -0.04 7.15 6.58 2jsoA12 TYR 54 HE2 0.17 0.12 -0.14 -0.04 6.85 6.96 2jsoA12 CYS 55 H 0.10 0.72 0.27 -0.55 8.50 9.05 2jsoA12 CYS 55 HA 0.04 0.24 0.62 -0.75 4.58 4.72 2jsoA12 CYS 55 HB2 0.04 -0.16 -0.10 -0.04 2.97 2.72 2jsoA12 CYS 55 HB3 -0.01 -0.02 -0.15 -0.04 2.97 2.74 2jsoA12 ILE 56 H 0.01 0.50 0.19 -0.55 8.25 8.41 2jsoA12 ILE 56 HA 0.06 0.25 0.85 -0.75 4.18 4.58 2jsoA12 ILE 56 HB 0.05 -0.07 -0.09 -0.04 1.89 1.73 2jsoA12 ILE 56 HG12 0.06 -0.01 -0.26 -0.04 1.49 1.24 2jsoA12 ILE 56 HG13 0.07 -0.02 -0.52 -0.04 1.21 0.70 2jsoA12 ILE 56 HG23 0.04 0.04 -0.01 -0.04 0.93 0.96 2jsoA12 ILE 56 HD13 0.10 0.04 -0.42 -0.04 0.88 0.55 2jsoA12 ASN 57 H 0.04 0.42 0.19 -0.55 8.53 8.63 2jsoA12 ASN 57 HA 0.03 -0.10 0.55 -0.75 4.76 4.49 2jsoA12 ASN 57 HB2 0.04 0.01 -0.05 -0.04 2.88 2.84 2jsoA12 ASN 57 HB3 0.02 -0.00 0.07 -0.04 2.79 2.84 2jsoA12 ASN 57 HD21 0.02 -0.03 0.07 -0.04 7.03 7.06 2jsoA12 ASN 57 HD22 0.02 0.06 0.03 -0.04 7.74 7.80 2jsoA12 ARG 58 H -0.01 0.30 0.59 -0.55 8.46 8.78 2jsoA12 ARG 58 HA -0.01 0.07 0.31 -0.75 4.34 3.95 2jsoA12 ARG 58 HB2 -0.02 -0.00 0.17 -0.04 1.90 2.01 2jsoA12 ARG 58 HB3 -0.01 0.13 -0.01 -0.04 1.80 1.87 2jsoA12 ARG 58 HG2 -0.03 -0.06 -0.12 -0.04 1.67 1.42 2jsoA12 ARG 58 HG3 -0.04 -0.01 -0.16 -0.04 1.67 1.41 2jsoA12 ARG 58 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 2jsoA12 ARG 58 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 2jsoA12 GLU 59 H -0.05 0.44 0.28 -0.55 8.60 8.73 2jsoA12 GLU 59 HA -0.11 0.13 0.56 -0.75 4.29 4.11 2jsoA12 GLU 59 HB2 -0.18 0.15 0.19 -0.04 2.09 2.21 2jsoA12 GLU 59 HB3 -0.33 -0.27 0.25 -0.04 1.99 1.61 2jsoA12 GLU 59 HG2 -0.12 -0.02 0.12 -0.04 2.34 2.27 2jsoA12 GLU 59 HG3 -0.56 -0.00 0.08 -0.04 2.34 1.82 2jsoA12 LYS 60 H -0.14 -0.08 0.24 -0.55 8.42 7.89 2jsoA12 LYS 60 HA -0.05 0.24 0.76 -0.75 4.32 4.52 2jsoA12 LYS 60 HB2 -0.04 0.10 0.01 -0.04 1.87 1.90 2jsoA12 LYS 60 HB3 -0.07 -0.08 0.14 -0.04 1.79 1.74 2jsoA12 LYS 60 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 2jsoA12 LYS 60 HG3 -0.04 -0.01 -0.24 -0.04 1.46 1.13 2jsoA12 LYS 60 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.58 2jsoA12 LYS 60 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 2jsoA12 LYS 60 HE2 -0.03 0.03 0.01 -0.04 2.99 2.97 2jsoA12 LYS 60 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2jsoA12 LEU 61 H -0.15 -0.03 0.20 -0.55 8.37 7.84 2jsoA12 LEU 61 HA -0.04 0.17 0.34 -0.75 4.35 4.07 2jsoA12 LEU 61 HB2 0.01 0.05 0.07 -0.04 1.64 1.74 2jsoA12 LEU 61 HB3 -0.04 0.02 0.09 -0.04 1.64 1.66 2jsoA12 LEU 61 HG -0.33 -0.03 0.02 -0.04 1.64 1.26 2jsoA12 LEU 61 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 2jsoA12 LEU 61 HD23 -0.17 -0.03 0.11 -0.04 0.89 0.75 2jsoA12 HIS 62 H -0.30 -0.04 -0.06 -0.55 8.41 7.46 2jsoA12 HIS 62 HA -2.10 0.12 0.66 -0.75 4.63 2.56 2jsoA12 HIS 62 HB2 -0.29 -0.05 0.16 -0.04 3.26 3.03 2jsoA12 HIS 62 HB3 -0.46 0.08 -0.00 -0.04 3.20 2.77 2jsoA12 HIS 62 HD2 -0.81 0.03 -0.19 -0.04 6.97 5.96 2jsoA12 HIS 62 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2jsoA12 THR 63 H -0.02 0.18 0.18 -0.55 8.28 8.08 2jsoA12 THR 63 HA 0.08 0.29 0.92 -0.75 4.39 4.93 2jsoA12 THR 63 HB 0.12 0.02 -0.10 -0.04 4.32 4.32 2jsoA12 THR 63 HG23 0.04 0.00 -0.44 -0.04 1.22 0.78 2jsoA12 VAL 64 H 0.14 0.73 0.31 -0.55 8.24 8.87 2jsoA12 VAL 64 HA 0.12 0.13 0.87 -0.75 4.13 4.51 2jsoA12 VAL 64 HB 0.07 0.03 -0.17 -0.04 2.12 2.01 2jsoA12 VAL 64 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.82 2jsoA12 VAL 64 HG23 0.09 -0.02 -0.14 -0.04 0.95 0.83 2jsoA12 LYS 65 H 0.09 0.77 0.37 -0.55 8.42 9.09 2jsoA12 LYS 65 HA 0.10 0.29 0.99 -0.75 4.32 4.95 2jsoA12 LYS 65 HB2 0.07 -0.05 0.09 -0.04 1.87 1.93 2jsoA12 LYS 65 HB3 0.06 -0.07 0.15 -0.04 1.79 1.88 2jsoA12 LYS 65 HG2 0.05 0.13 -0.14 -0.04 1.46 1.45 2jsoA12 LYS 65 HG3 0.06 0.08 0.12 -0.04 1.46 1.68 2jsoA12 LYS 65 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 2jsoA12 LYS 65 HD3 0.03 0.00 -0.03 -0.04 1.68 1.65 2jsoA12 LYS 65 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2jsoA12 LYS 65 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2jsoA12 VAL 66 H 0.10 0.50 0.12 -0.55 8.24 8.41 2jsoA12 VAL 66 HA 0.01 0.10 0.80 -0.75 4.13 4.29 2jsoA12 VAL 66 HB 0.09 0.05 0.11 -0.04 2.12 2.34 2jsoA12 VAL 66 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 2jsoA12 VAL 66 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 2jsoA12 LEU 67 H 0.00 0.64 0.43 -0.55 8.37 8.89 2jsoA12 LEU 67 HA 0.01 0.13 0.76 -0.75 4.35 4.51 2jsoA12 LEU 67 HB2 0.00 -0.01 -0.08 -0.04 1.64 1.52 2jsoA12 LEU 67 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 2jsoA12 LEU 67 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 2jsoA12 LEU 67 HD13 0.01 0.00 -0.24 -0.04 0.93 0.66 2jsoA12 LEU 67 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 2jsoA12 SER 68 H -0.01 0.43 0.38 -0.55 8.46 8.70 2jsoA12 SER 68 HA -0.01 0.11 0.42 -0.75 4.49 4.25 2jsoA12 SER 68 HB2 -0.01 -0.07 -0.02 -0.04 3.95 3.80 2jsoA12 SER 68 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 2jsoA12 ALA 69 H -0.03 0.33 0.24 -0.55 8.40 8.39 2jsoA12 ALA 69 HA -0.05 0.06 0.61 -0.75 4.34 4.20 2jsoA12 ALA 69 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 2jsoA12 SER 70 H -0.06 0.65 0.37 -0.55 8.46 8.88 2jsoA12 SER 70 HA -0.03 0.12 0.79 -0.75 4.49 4.61 2jsoA12 SER 70 HB2 -0.01 -0.02 -0.12 -0.04 3.95 3.75 2jsoA12 SER 70 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2jsoA12 SER 71 H -0.02 0.13 0.17 -0.55 8.46 8.20 2jsoA12 SER 71 HA 0.01 0.11 0.79 -0.75 4.49 4.64 2jsoA12 SER 71 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2jsoA12 SER 71 HB3 0.03 0.08 0.14 -0.04 3.93 4.14 2jsoA12 TYR 72 H 0.12 0.45 0.26 -0.55 8.29 8.56 2jsoA12 TYR 72 HA -0.01 -0.01 0.19 -0.75 4.56 3.97 2jsoA12 TYR 72 HB2 -0.08 0.01 -0.33 -0.04 3.06 2.62 2jsoA12 TYR 72 HB3 -0.05 0.05 -0.07 -0.04 2.98 2.87 2jsoA12 TYR 72 HD2 -0.13 0.04 -0.23 -0.04 7.15 6.79 2jsoA12 TYR 72 HE2 -0.58 0.00 -0.12 -0.04 6.85 6.11 2jsoA12 SER 73 H -0.57 0.24 0.16 -0.55 8.46 7.74 2jsoA12 SER 73 HA -0.28 0.21 0.47 -0.75 4.49 4.14 2jsoA12 SER 73 HB2 -0.12 -0.10 0.04 -0.04 3.95 3.74 2jsoA12 SER 73 HB3 -0.09 -0.03 0.08 -0.04 3.93 3.84 2jsoA12 PRO 74 HA 0.17 0.11 0.26 -0.51 4.44 4.46 2jsoA12 PRO 74 HB2 0.17 0.08 0.00 -0.04 2.28 2.49 2jsoA12 PRO 74 HB3 0.25 0.09 0.08 -0.04 2.02 2.40 2jsoA12 PRO 74 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 2jsoA12 PRO 74 HG3 0.09 0.13 0.08 -0.04 2.03 2.28 2jsoA12 PRO 74 HD2 -0.05 0.14 0.22 -0.04 3.68 3.95 2jsoA12 PRO 74 HD3 -0.02 0.21 0.13 -0.04 3.65 3.93 2jsoA12 ASP 75 H -0.00 0.19 -0.04 -0.55 8.40 8.00 2jsoA12 ASP 75 HA -0.01 0.11 0.43 -0.75 4.63 4.41 2jsoA12 ASP 75 HB2 -0.00 0.05 0.09 -0.04 2.71 2.80 2jsoA12 ASP 75 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.69 2jsoA12 GLU 76 H -0.05 0.07 -0.33 -0.55 8.60 7.74 2jsoA12 GLU 76 HA -0.02 0.08 0.32 -0.75 4.29 3.91 2jsoA12 GLU 76 HB2 -0.04 -0.02 0.04 -0.04 2.09 2.02 2jsoA12 GLU 76 HB3 -0.07 0.07 0.05 -0.04 1.99 1.99 2jsoA12 GLU 76 HG2 -0.03 0.06 -0.03 -0.04 2.34 2.30 2jsoA12 GLU 76 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 2jsoA12 TRP 77 H 0.07 0.45 -0.22 -0.55 7.97 7.73 2jsoA12 TRP 77 HA -0.05 0.03 0.47 -0.75 4.62 4.31 2jsoA12 TRP 77 HB2 -0.16 -0.04 0.02 -0.04 3.23 3.00 2jsoA12 TRP 77 HB3 -0.16 0.12 0.17 -0.04 3.23 3.32 2jsoA12 TRP 77 HD1 0.07 -0.02 -0.12 -0.04 7.22 7.11 2jsoA12 TRP 77 HE1 0.07 -0.02 -0.19 -0.04 10.20 10.02 2jsoA12 TRP 77 HE3 0.06 0.00 0.06 -0.04 7.59 7.68 2jsoA12 TRP 77 HZ2 0.05 0.00 -0.07 -0.04 7.44 7.39 2jsoA12 TRP 77 HZ3 0.08 -0.00 -0.02 -0.04 7.13 7.15 2jsoA12 TRP 77 HH2 0.05 0.02 -0.03 -0.04 7.19 7.19 2jsoA12 GLU 78 H -0.07 0.58 -0.03 -0.55 8.60 8.53 2jsoA12 GLU 78 HA -0.64 0.02 0.23 -0.75 4.29 3.15 2jsoA12 GLU 78 HB2 -0.19 0.06 0.13 -0.04 2.09 2.05 2jsoA12 GLU 78 HB3 -0.29 0.01 0.02 -0.04 1.99 1.68 2jsoA12 GLU 78 HG2 -1.13 -0.03 -0.02 -0.04 2.34 1.12 2jsoA12 GLU 78 HG3 -0.55 0.08 0.07 -0.04 2.34 1.90 2jsoA12 ARG 79 H -0.09 0.55 -0.18 -0.55 8.46 8.19 2jsoA12 ARG 79 HA -0.08 0.03 0.42 -0.75 4.34 3.96 2jsoA12 ARG 79 HB2 -0.04 0.06 0.14 -0.04 1.90 2.01 2jsoA12 ARG 79 HB3 -0.04 -0.01 -0.05 -0.04 1.80 1.66 2jsoA12 ARG 79 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.58 2jsoA12 ARG 79 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 2jsoA12 ARG 79 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 2jsoA12 ARG 79 HD3 -0.03 -0.06 -0.30 -0.04 3.22 2.79 2jsoA12 GLN 80 H -0.04 0.44 -0.27 -0.55 8.47 8.06 2jsoA12 GLN 80 HA -0.03 0.02 0.35 -0.75 4.36 3.94 2jsoA12 GLN 80 HB2 0.03 0.14 0.14 -0.04 2.15 2.42 2jsoA12 GLN 80 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.93 2jsoA12 GLN 80 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.29 2jsoA12 GLN 80 HG3 -0.01 0.07 0.03 -0.04 2.39 2.45 2jsoA12 GLN 80 HE21 0.02 0.41 -0.13 -0.04 6.97 7.23 2jsoA12 GLN 80 HE22 0.01 -0.10 -0.19 -0.04 7.69 7.37 2jsoA12 CYS 81 H -0.15 0.53 -0.19 -0.55 8.50 8.14 2jsoA12 CYS 81 HA -0.08 0.00 0.30 -0.75 4.58 4.05 2jsoA12 CYS 81 HB2 -0.34 0.13 0.08 -0.04 2.97 2.81 2jsoA12 CYS 81 HB3 -0.21 -0.04 0.00 -0.04 2.97 2.69 2jsoA12 LYS 82 H -0.12 0.52 -0.35 -0.55 8.42 7.92 2jsoA12 LYS 82 HA -0.09 0.02 0.42 -0.75 4.32 3.92 2jsoA12 LYS 82 HB2 -0.07 0.24 0.12 -0.04 1.87 2.12 2jsoA12 LYS 82 HB3 -0.06 -0.16 -0.09 -0.04 1.79 1.43 2jsoA12 LYS 82 HG2 -0.12 0.10 -0.02 -0.04 1.46 1.38 2jsoA12 LYS 82 HG3 -0.08 -0.00 -0.07 -0.04 1.46 1.27 2jsoA12 LYS 82 HD2 -0.06 -0.08 -0.10 -0.04 1.69 1.41 2jsoA12 LYS 82 HD3 -0.08 -0.05 -0.03 -0.04 1.68 1.48 2jsoA12 LYS 82 HE2 -0.09 -0.05 -0.06 -0.04 2.99 2.75 2jsoA12 LYS 82 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.82 2jsoA12 VAL 83 H -0.06 0.47 -0.24 -0.55 8.24 7.86 2jsoA12 VAL 83 HA -0.04 -0.08 0.33 -0.75 4.13 3.59 2jsoA12 VAL 83 HB -0.03 0.16 0.12 -0.04 2.12 2.32 2jsoA12 VAL 83 HG13 -0.03 -0.01 -0.00 -0.04 0.97 0.89 2jsoA12 VAL 83 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 2jsoA12 ALA 84 H -0.05 0.34 -0.34 -0.55 8.40 7.80 2jsoA12 ALA 84 HA -0.07 0.05 0.43 -0.75 4.34 4.00 2jsoA12 ALA 84 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 2jsoA12 GLY 85 H -0.06 0.43 -0.56 -0.55 8.43 7.70 2jsoA12 GLY 85 HA2 -0.05 0.05 0.76 -0.51 4.01 4.26 2jsoA12 GLY 85 HA3 -0.05 -0.02 0.35 -0.51 4.01 3.78 2jsoA12 LYS 86 H -0.04 0.46 -0.25 -0.55 8.42 8.03 2jsoA12 LYS 86 HA -0.03 0.08 0.30 -0.75 4.32 3.92 2jsoA12 LYS 86 HB2 -0.03 0.09 -0.05 -0.04 1.87 1.84 2jsoA12 LYS 86 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 2jsoA12 LYS 86 HG2 -0.03 -0.08 -0.23 -0.04 1.46 1.08 2jsoA12 LYS 86 HG3 -0.02 -0.00 -0.05 -0.04 1.46 1.34 2jsoA12 LYS 86 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 2jsoA12 LYS 86 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2jsoA12 LYS 86 HE2 -0.03 0.27 0.02 -0.04 2.99 3.21 2jsoA12 LYS 86 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 2jsoA12 THR 87 H -0.04 0.32 -0.24 -0.55 8.28 7.77 2jsoA12 THR 87 HA -0.04 -0.08 -0.11 -0.75 4.39 3.40 2jsoA12 THR 87 HB -0.03 0.13 -0.08 -0.04 4.32 4.30 2jsoA12 THR 87 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 2jsoA12 GLN 88 H -0.04 0.18 -0.33 -0.55 8.47 7.73 2jsoA12 GLN 88 HA -0.03 0.13 0.55 -0.75 4.36 4.25 2jsoA12 GLN 88 HB2 -0.03 0.19 -0.05 -0.04 2.15 2.21 2jsoA12 GLN 88 HB3 -0.03 -0.08 0.03 -0.04 2.02 1.90 2jsoA12 GLN 88 HG2 -0.02 -0.08 -0.02 -0.04 2.40 2.24 2jsoA12 GLN 88 HG3 -0.03 0.20 -0.45 -0.04 2.39 2.07 2jsoA12 GLN 88 HE21 -0.02 0.55 0.06 -0.04 6.97 7.51 2jsoA12 GLN 88 HE22 -0.02 -0.12 0.01 -0.04 7.69 7.52