============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 5 0.840 6.006 27.805 17.078 -99.200 -91.000 HIS 8 0.900 -6.544 32.704 13.917 -99.200 -91.000 TYR 33 0.840 4.168 34.530 25.337 -99.200 -91.000 HIS 49 0.900 -8.941 24.116 17.274 -99.200 -91.000 TYR 51 0.840 -7.356 23.102 13.066 -99.200 -91.000 PHE 56 1.000 6.652 17.581 10.928 -99.200 -91.000 TRP 106 1.040 -11.490 30.933 22.388 -99.200 -91.000 TRP6 106 1.020 -13.726 31.406 23.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1putA12 SER 1 HA 0.04 -0.06 0.22 -0.75 4.49 3.94 1putA12 SER 1 HB2 0.02 -0.05 -0.11 -0.04 3.95 3.77 1putA12 SER 1 HB3 0.04 0.49 0.13 -0.04 3.93 4.55 1putA12 LYS 2 H 0.02 -0.02 0.27 -0.55 8.42 8.14 1putA12 LYS 2 HA 0.00 0.25 0.87 -0.75 4.32 4.70 1putA12 LYS 2 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.74 1putA12 LYS 2 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 1putA12 LYS 2 HG2 0.00 0.03 0.16 -0.04 1.46 1.61 1putA12 LYS 2 HG3 0.01 0.11 0.02 -0.04 1.46 1.57 1putA12 LYS 2 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1putA12 LYS 2 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1putA12 LYS 2 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1putA12 LYS 2 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1putA12 VAL 3 H -0.01 0.49 0.40 -0.55 8.24 8.56 1putA12 VAL 3 HA -0.17 0.09 0.75 -0.75 4.13 4.04 1putA12 VAL 3 HB 0.05 0.00 -0.24 -0.04 2.12 1.90 1putA12 VAL 3 HG13 -0.02 -0.04 -0.19 -0.04 0.97 0.68 1putA12 VAL 3 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.84 1putA12 VAL 4 H -0.23 0.20 0.14 -0.55 8.24 7.80 1putA12 VAL 4 HA 0.10 0.10 0.86 -0.75 4.13 4.43 1putA12 VAL 4 HB -0.10 -0.01 0.09 -0.04 2.12 2.06 1putA12 VAL 4 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1putA12 VAL 4 HG23 -0.03 -0.07 -0.21 -0.04 0.95 0.60 1putA12 TYR 5 H 0.40 0.14 0.07 -0.55 8.29 8.35 1putA12 TYR 5 HA -0.00 0.24 0.86 -0.75 4.56 4.90 1putA12 TYR 5 HB2 0.01 -0.09 -0.01 -0.04 3.06 2.93 1putA12 TYR 5 HB3 0.02 0.09 -0.05 -0.04 2.98 3.00 1putA12 TYR 5 HD2 0.01 0.03 -0.14 -0.04 7.15 7.00 1putA12 TYR 5 HE2 0.01 0.03 -0.19 -0.04 6.85 6.66 1putA12 VAL 6 H 0.12 0.32 0.30 -0.55 8.24 8.44 1putA12 VAL 6 HA 0.08 0.13 1.15 -0.75 4.13 4.74 1putA12 VAL 6 HB 0.07 -0.06 0.18 -0.04 2.12 2.28 1putA12 VAL 6 HG13 0.05 0.01 -0.09 -0.04 0.97 0.90 1putA12 VAL 6 HG23 0.03 -0.06 -0.42 -0.04 0.95 0.47 1putA12 SER 7 H 0.07 0.42 0.23 -0.55 8.46 8.64 1putA12 SER 7 HA 0.16 0.13 0.54 -0.75 4.49 4.56 1putA12 SER 7 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 1putA12 SER 7 HB3 0.05 -0.07 0.04 -0.04 3.93 3.90 1putA12 HIS 8 H 0.22 0.04 0.08 -0.55 8.41 8.21 1putA12 HIS 8 HA 0.05 0.52 0.39 -0.75 4.63 4.84 1putA12 HIS 8 HB2 0.00 -0.15 0.20 -0.04 3.26 3.28 1putA12 HIS 8 HB3 0.00 -0.02 0.16 -0.04 3.20 3.30 1putA12 HIS 8 HD2 0.04 -0.28 -0.05 -0.04 6.97 6.64 1putA12 HIS 8 HE1 -0.03 -0.43 -0.31 -0.04 7.75 6.94 1putA12 ASP 9 H 0.14 0.10 0.01 -0.55 8.40 8.10 1putA12 ASP 9 HA 0.04 0.26 0.86 -0.75 4.63 5.03 1putA12 ASP 9 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1putA12 ASP 9 HB3 0.02 -0.02 0.25 -0.04 2.70 2.91 1putA12 GLY 10 H 0.04 0.29 -0.37 -0.55 8.43 7.85 1putA12 GLY 10 HA2 0.01 0.16 0.67 -0.51 4.01 4.34 1putA12 GLY 10 HA3 0.01 -0.09 0.29 -0.51 4.01 3.72 1putA12 THR 11 H 0.02 0.06 0.12 -0.55 8.28 7.93 1putA12 THR 11 HA 0.02 0.26 0.90 -0.75 4.39 4.82 1putA12 THR 11 HB 0.01 -0.00 -0.00 -0.04 4.32 4.29 1putA12 THR 11 HG23 0.01 0.05 0.10 -0.04 1.22 1.34 1putA12 ARG 12 H 0.03 0.22 0.19 -0.55 8.46 8.34 1putA12 ARG 12 HA 0.06 0.01 0.91 -0.75 4.34 4.57 1putA12 ARG 12 HB2 0.05 0.15 -0.11 -0.04 1.90 1.95 1putA12 ARG 12 HB3 0.05 -0.07 -0.03 -0.04 1.80 1.71 1putA12 ARG 12 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 1putA12 ARG 12 HG3 0.03 -0.19 -0.09 -0.04 1.67 1.38 1putA12 ARG 12 HD2 0.03 0.15 -0.21 -0.04 3.22 3.15 1putA12 ARG 12 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1putA12 ARG 13 H 0.09 0.20 0.20 -0.55 8.46 8.40 1putA12 ARG 13 HA 0.03 0.15 0.73 -0.75 4.34 4.50 1putA12 ARG 13 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 1putA12 ARG 13 HB3 0.01 0.04 0.07 -0.04 1.80 1.87 1putA12 ARG 13 HG2 0.12 -0.11 0.07 -0.04 1.67 1.71 1putA12 ARG 13 HG3 -0.07 -0.00 -0.08 -0.04 1.67 1.48 1putA12 ARG 13 HD2 0.03 -0.06 -0.03 -0.04 3.22 3.12 1putA12 ARG 13 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.08 1putA12 GLN 14 H 0.04 0.19 0.19 -0.55 8.47 8.35 1putA12 GLN 14 HA 0.08 0.19 1.10 -0.75 4.36 4.97 1putA12 GLN 14 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 1putA12 GLN 14 HB3 0.02 0.06 -0.03 -0.04 2.02 2.03 1putA12 GLN 14 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 1putA12 GLN 14 HG3 0.02 -0.03 0.24 -0.04 2.39 2.58 1putA12 GLN 14 HE21 0.02 0.03 -0.04 -0.04 6.97 6.93 1putA12 GLN 14 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1putA12 LEU 15 H 0.10 0.39 0.10 -0.55 8.37 8.41 1putA12 LEU 15 HA 0.04 0.22 0.78 -0.75 4.35 4.63 1putA12 LEU 15 HB2 0.05 -0.10 0.04 -0.04 1.64 1.60 1putA12 LEU 15 HB3 0.03 0.09 -0.10 -0.04 1.64 1.62 1putA12 LEU 15 HG 0.26 -0.03 -0.19 -0.04 1.64 1.64 1putA12 LEU 15 HD13 0.19 0.00 -0.25 -0.04 0.93 0.83 1putA12 LEU 15 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 1putA12 ASP 16 H 0.04 0.17 0.02 -0.55 8.40 8.07 1putA12 ASP 16 HA 0.02 0.17 0.82 -0.75 4.63 4.90 1putA12 ASP 16 HB2 0.02 -0.06 0.06 -0.04 2.71 2.68 1putA12 ASP 16 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1putA12 VAL 17 H 0.05 0.13 -0.28 -0.55 8.24 7.59 1putA12 VAL 17 HA 0.05 -0.09 0.33 -0.75 4.13 3.67 1putA12 VAL 17 HB 0.02 0.06 0.02 -0.04 2.12 2.18 1putA12 VAL 17 HG13 0.04 0.05 -0.28 -0.04 0.97 0.74 1putA12 VAL 17 HG23 0.13 -0.03 -0.14 -0.04 0.95 0.87 1putA12 ALA 18 H 0.02 -0.00 0.19 -0.55 8.40 8.07 1putA12 ALA 18 HA 0.02 0.09 0.26 -0.75 4.34 3.96 1putA12 ALA 18 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1putA12 ASP 19 H 0.01 0.08 0.14 -0.55 8.40 8.09 1putA12 ASP 19 HA 0.02 0.49 0.79 -0.75 4.63 5.17 1putA12 ASP 19 HB2 0.01 -0.04 0.20 -0.04 2.71 2.84 1putA12 ASP 19 HB3 0.01 -0.05 0.09 -0.04 2.70 2.72 1putA12 GLY 20 H 0.01 0.27 0.10 -0.55 8.43 8.27 1putA12 GLY 20 HA2 0.01 -0.02 0.26 -0.51 4.01 3.76 1putA12 GLY 20 HA3 0.01 0.17 0.73 -0.51 4.01 4.41 1putA12 VAL 21 H 0.01 0.23 -0.09 -0.55 8.24 7.85 1putA12 VAL 21 HA 0.01 0.22 0.83 -0.75 4.13 4.43 1putA12 VAL 21 HB 0.03 0.05 -0.19 -0.04 2.12 1.96 1putA12 VAL 21 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 1putA12 VAL 21 HG23 0.01 0.05 -0.47 -0.04 0.95 0.50 1putA12 SER 22 H 0.02 0.11 0.17 -0.55 8.46 8.21 1putA12 SER 22 HA 0.02 0.42 1.15 -0.75 4.49 5.32 1putA12 SER 22 HB2 0.02 0.05 0.07 -0.04 3.95 4.04 1putA12 SER 22 HB3 0.04 -0.32 0.16 -0.04 3.93 3.76 1putA12 LEU 23 H 0.02 0.44 0.05 -0.55 8.37 8.33 1putA12 LEU 23 HA 0.12 0.00 0.22 -0.75 4.35 3.94 1putA12 LEU 23 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1putA12 LEU 23 HB3 -0.04 0.05 -0.10 -0.04 1.64 1.51 1putA12 LEU 23 HG -0.22 0.05 -0.10 -0.04 1.64 1.33 1putA12 LEU 23 HD13 -0.84 -0.01 -0.10 -0.04 0.93 -0.06 1putA12 LEU 23 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.66 1putA12 MET 24 H 0.08 0.09 -0.69 -0.55 8.47 7.40 1putA12 MET 24 HA 0.18 0.11 0.44 -0.75 4.52 4.49 1putA12 MET 24 HB2 0.09 0.16 -0.06 -0.04 2.15 2.30 1putA12 MET 24 HB3 0.06 -0.06 0.05 -0.04 2.03 2.04 1putA12 MET 24 HG2 0.14 -0.06 -0.04 -0.04 2.63 2.63 1putA12 MET 24 HG3 0.11 0.02 -0.04 -0.04 2.56 2.61 1putA12 MET 24 HE3 0.04 -0.01 -0.14 -0.04 2.10 1.94 1putA12 GLN 25 H 0.06 0.13 0.03 -0.55 8.47 8.14 1putA12 GLN 25 HA 0.00 0.06 0.39 -0.75 4.36 4.06 1putA12 GLN 25 HB2 0.02 -0.10 0.27 -0.04 2.15 2.30 1putA12 GLN 25 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 1putA12 GLN 25 HG2 -0.00 0.05 0.04 -0.04 2.40 2.44 1putA12 GLN 25 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 1putA12 GLN 25 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1putA12 GLN 25 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1putA12 ALA 26 H 0.07 0.41 -0.17 -0.55 8.40 8.16 1putA12 ALA 26 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1putA12 ALA 26 HB3 0.12 0.02 -0.05 -0.04 1.41 1.45 1putA12 ALA 27 H 0.10 0.28 -0.82 -0.55 8.40 7.42 1putA12 ALA 27 HA -0.27 -0.02 0.43 -0.75 4.34 3.72 1putA12 ALA 27 HB3 0.07 0.09 0.07 -0.04 1.41 1.59 1putA12 VAL 28 H 0.02 0.61 -0.12 -0.55 8.24 8.20 1putA12 VAL 28 HA -0.26 -0.07 0.36 -0.75 4.13 3.41 1putA12 VAL 28 HB -0.12 0.14 0.14 -0.04 2.12 2.23 1putA12 VAL 28 HG13 -0.41 -0.01 -0.02 -0.04 0.97 0.49 1putA12 VAL 28 HG23 -0.19 0.04 0.07 -0.04 0.95 0.83 1putA12 SER 29 H -0.03 0.24 -0.46 -0.55 8.46 7.66 1putA12 SER 29 HA -0.02 0.15 0.65 -0.75 4.49 4.51 1putA12 SER 29 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1putA12 SER 29 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1putA12 ASN 30 H -0.05 0.47 0.12 -0.55 8.53 8.53 1putA12 ASN 30 HA -0.05 0.05 0.34 -0.75 4.76 4.35 1putA12 ASN 30 HB2 -0.23 -0.02 0.12 -0.04 2.88 2.71 1putA12 ASN 30 HB3 -0.20 -0.02 -0.02 -0.04 2.79 2.50 1putA12 ASN 30 HD21 -0.05 0.33 -0.00 -0.04 7.03 7.26 1putA12 ASN 30 HD22 0.00 -0.11 -0.05 -0.04 7.74 7.54 1putA12 GLY 31 H 0.03 0.23 -1.00 -0.55 8.43 7.14 1putA12 GLY 31 HA2 0.12 0.03 0.20 -0.51 4.01 3.85 1putA12 GLY 31 HA3 0.01 0.15 0.56 -0.51 4.01 4.22 1putA12 ILE 32 H -0.07 0.28 -0.06 -0.55 8.25 7.85 1putA12 ILE 32 HA -0.09 0.21 0.71 -0.75 4.18 4.26 1putA12 ILE 32 HB -0.36 0.01 -0.10 -0.04 1.89 1.39 1putA12 ILE 32 HG12 -0.23 0.14 -0.33 -0.04 1.49 1.03 1putA12 ILE 32 HG13 -0.36 -0.07 -0.13 -0.04 1.21 0.61 1putA12 ILE 32 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.77 1putA12 ILE 32 HD13 -1.27 -0.00 -0.13 -0.04 0.88 -0.57 1putA12 TYR 33 H 0.13 0.30 -0.21 -0.55 8.29 7.96 1putA12 TYR 33 HA 0.02 0.12 0.25 -0.75 4.56 4.20 1putA12 TYR 33 HB2 0.01 0.01 -0.05 -0.04 3.06 2.98 1putA12 TYR 33 HB3 -0.02 -0.05 -0.68 -0.04 2.98 2.18 1putA12 TYR 33 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.96 1putA12 TYR 33 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.77 1putA12 ASP 34 H -0.81 0.07 -0.60 -0.55 8.40 6.52 1putA12 ASP 34 HA -0.71 0.07 0.32 -0.75 4.63 3.57 1putA12 ASP 34 HB2 -0.32 0.03 -0.08 -0.04 2.71 2.30 1putA12 ASP 34 HB3 -0.96 -0.02 -0.04 -0.04 2.70 1.64 1putA12 ILE 35 H -0.19 -0.03 -0.55 -0.55 8.25 6.93 1putA12 ILE 35 HA -0.06 -0.01 0.35 -0.75 4.18 3.70 1putA12 ILE 35 HB -0.03 0.03 0.15 -0.04 1.89 2.00 1putA12 ILE 35 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.40 1putA12 ILE 35 HG13 -0.08 0.29 0.21 -0.04 1.21 1.59 1putA12 ILE 35 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1putA12 ILE 35 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 1putA12 VAL 36 H -0.06 0.34 -0.89 -0.55 8.24 7.08 1putA12 VAL 36 HA 0.06 0.04 0.46 -0.75 4.13 3.94 1putA12 VAL 36 HB 0.12 0.13 -0.04 -0.04 2.12 2.29 1putA12 VAL 36 HG13 0.11 -0.03 -0.17 -0.04 0.97 0.84 1putA12 VAL 36 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.89 1putA12 GLY 37 H 0.05 0.32 0.15 -0.55 8.43 8.41 1putA12 GLY 37 HA2 0.06 -0.09 0.30 -0.51 4.01 3.77 1putA12 GLY 37 HA3 0.06 0.14 0.38 -0.51 4.01 4.08 1putA12 ASP 38 H 0.05 -0.01 0.02 -0.55 8.40 7.91 1putA12 ASP 38 HA 0.02 0.24 0.56 -0.75 4.63 4.70 1putA12 ASP 38 HB2 0.00 -0.13 -0.23 -0.04 2.71 2.31 1putA12 ASP 38 HB3 -0.03 -0.08 0.14 -0.04 2.70 2.68 1putA12 CYS 39 H -0.01 0.10 0.11 -0.55 8.50 8.16 1putA12 CYS 39 HA 0.00 0.21 0.57 -0.75 4.58 4.61 1putA12 CYS 39 HB2 -0.01 0.06 0.10 -0.04 2.97 3.08 1putA12 CYS 39 HB3 -0.03 -0.05 0.10 -0.04 2.97 2.96 1putA12 GLY 40 H 0.04 -0.20 -0.65 -0.55 8.43 7.08 1putA12 GLY 40 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 1putA12 GLY 40 HA3 0.04 0.05 0.31 -0.51 4.01 3.89 1putA12 GLY 41 H 0.01 0.16 0.36 -0.55 8.43 8.42 1putA12 GLY 41 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1putA12 GLY 41 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 1putA12 SER 42 H -0.00 0.12 0.12 -0.55 8.46 8.15 1putA12 SER 42 HA -0.00 0.08 0.71 -0.75 4.49 4.52 1putA12 SER 42 HB2 -0.01 -0.02 0.23 -0.04 3.95 4.11 1putA12 SER 42 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1putA12 ALA 43 H -0.01 0.12 -0.04 -0.55 8.40 7.92 1putA12 ALA 43 HA -0.01 0.25 0.89 -0.75 4.34 4.72 1putA12 ALA 43 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.38 1putA12 SER 44 H -0.04 0.06 0.08 -0.55 8.46 8.02 1putA12 SER 44 HA -0.03 0.14 0.49 -0.75 4.49 4.33 1putA12 SER 44 HB2 -0.03 0.13 -0.08 -0.04 3.95 3.93 1putA12 SER 44 HB3 -0.04 -0.05 -0.05 -0.04 3.93 3.75 1putA12 CYS 45 H -0.05 0.01 0.12 -0.55 8.50 8.03 1putA12 CYS 45 HA -0.15 0.29 0.89 -0.75 4.58 4.86 1putA12 CYS 45 HB2 -0.14 0.11 0.12 -0.04 2.97 3.03 1putA12 CYS 45 HB3 -0.07 -0.02 0.10 -0.04 2.97 2.94 1putA12 ALA 46 H -0.29 0.21 0.12 -0.55 8.40 7.89 1putA12 ALA 46 HA 0.00 0.25 0.70 -0.75 4.34 4.53 1putA12 ALA 46 HB3 0.01 -0.03 -0.20 -0.04 1.41 1.15 1putA12 THR 47 H -0.08 -0.02 -0.37 -0.55 8.28 7.26 1putA12 THR 47 HA 0.41 0.24 0.62 -0.75 4.39 4.91 1putA12 THR 47 HB 0.03 -0.13 -0.17 -0.04 4.32 4.01 1putA12 THR 47 HG23 0.20 0.05 0.10 -0.04 1.22 1.53 1putA12 CYS 48 H 0.04 0.07 -0.30 -0.55 8.50 7.77 1putA12 CYS 48 HA 0.08 0.29 0.56 -0.75 4.58 4.76 1putA12 CYS 48 HB2 0.03 -0.14 0.24 -0.04 2.97 3.06 1putA12 CYS 48 HB3 0.04 -0.04 0.01 -0.04 2.97 2.93 1putA12 HIS 49 H 0.18 0.33 -0.91 -0.55 8.41 7.47 1putA12 HIS 49 HA -0.08 0.10 0.39 -0.75 4.63 4.29 1putA12 HIS 49 HB2 0.03 0.09 0.01 -0.04 3.26 3.36 1putA12 HIS 49 HB3 0.00 -0.05 0.16 -0.04 3.20 3.27 1putA12 HIS 49 HD2 -0.38 -0.07 -0.09 -0.04 6.97 6.39 1putA12 HIS 49 HE1 -0.07 -0.10 -0.46 -0.04 7.75 7.08 1putA12 VAL 50 H -0.08 0.59 0.20 -0.55 8.24 8.41 1putA12 VAL 50 HA 0.06 0.20 0.59 -0.75 4.13 4.22 1putA12 VAL 50 HB 0.02 0.10 0.06 -0.04 2.12 2.27 1putA12 VAL 50 HG13 0.04 -0.04 -0.03 -0.04 0.97 0.90 1putA12 VAL 50 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.78 1putA12 TYR 51 H 0.15 0.42 -0.17 -0.55 8.29 8.14 1putA12 TYR 51 HA -0.00 0.12 0.85 -0.75 4.56 4.78 1putA12 TYR 51 HB2 0.06 0.06 -0.11 -0.04 3.06 3.03 1putA12 TYR 51 HB3 0.04 0.03 0.01 -0.04 2.98 3.02 1putA12 TYR 51 HD2 0.07 0.04 -0.10 -0.04 7.15 7.12 1putA12 TYR 51 HE2 0.06 -0.11 0.01 -0.04 6.85 6.77 1putA12 VAL 52 H 0.06 0.28 0.00 -0.55 8.24 8.04 1putA12 VAL 52 HA 0.04 0.18 0.86 -0.75 4.13 4.45 1putA12 VAL 52 HB 0.04 0.19 0.05 -0.04 2.12 2.36 1putA12 VAL 52 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 1putA12 VAL 52 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1putA12 ASN 53 H 0.08 0.18 0.26 -0.55 8.53 8.50 1putA12 ASN 53 HA 0.09 0.18 0.45 -0.75 4.76 4.73 1putA12 ASN 53 HB2 0.24 -0.00 0.29 -0.04 2.88 3.36 1putA12 ASN 53 HB3 0.27 -0.38 0.20 -0.04 2.79 2.84 1putA12 ASN 53 HD21 0.27 -0.00 0.09 -0.04 7.03 7.34 1putA12 ASN 53 HD22 0.12 0.07 0.04 -0.04 7.74 7.93 1putA12 GLU 54 H 0.07 0.17 0.19 -0.55 8.60 8.49 1putA12 GLU 54 HA 0.04 0.27 0.78 -0.75 4.29 4.63 1putA12 GLU 54 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1putA12 GLU 54 HB3 0.02 0.05 0.13 -0.04 1.99 2.14 1putA12 GLU 54 HG2 0.05 0.04 -0.16 -0.04 2.34 2.23 1putA12 GLU 54 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 1putA12 ALA 55 H 0.06 -0.04 -0.02 -0.55 8.40 7.85 1putA12 ALA 55 HA -0.11 0.28 0.91 -0.75 4.34 4.68 1putA12 ALA 55 HB3 -0.24 0.03 0.05 -0.04 1.41 1.21 1putA12 PHE 56 H 0.15 -0.05 -0.05 -0.55 8.34 7.84 1putA12 PHE 56 HA -0.01 0.22 0.71 -0.75 4.62 4.78 1putA12 PHE 56 HB2 -0.02 -0.06 0.07 -0.04 3.15 3.10 1putA12 PHE 56 HB3 -0.02 0.06 0.01 -0.04 3.06 3.06 1putA12 PHE 56 HD2 -0.01 -0.07 0.02 -0.04 7.28 7.17 1putA12 PHE 56 HE2 -0.01 -0.07 -0.15 -0.04 7.38 7.11 1putA12 PHE 56 HZ -0.00 0.21 -0.05 -0.04 7.32 7.43 1putA12 THR 57 H 0.10 0.03 -0.25 -0.55 8.28 7.61 1putA12 THR 57 HA 0.05 0.05 0.35 -0.75 4.39 4.09 1putA12 THR 57 HB 0.02 0.12 -0.04 -0.04 4.32 4.38 1putA12 THR 57 HG23 0.04 0.13 0.04 -0.04 1.22 1.38 1putA12 ASP 58 H 0.00 -0.02 -0.57 -0.55 8.40 7.26 1putA12 ASP 58 HA -0.00 0.13 0.37 -0.75 4.63 4.38 1putA12 ASP 58 HB2 -0.02 0.02 0.03 -0.04 2.71 2.69 1putA12 ASP 58 HB3 -0.04 -0.05 0.05 -0.04 2.70 2.63 1putA12 LYS 59 H -0.03 0.11 -0.12 -0.55 8.42 7.82 1putA12 LYS 59 HA -0.01 -0.01 0.30 -0.75 4.32 3.85 1putA12 LYS 59 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1putA12 LYS 59 HB3 0.02 -0.09 -0.02 -0.04 1.79 1.67 1putA12 LYS 59 HG2 -0.07 0.02 0.08 -0.04 1.46 1.45 1putA12 LYS 59 HG3 -0.05 0.01 -0.03 -0.04 1.46 1.35 1putA12 LYS 59 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1putA12 LYS 59 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 1putA12 LYS 59 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1putA12 LYS 59 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1putA12 VAL 60 H 0.03 0.03 -1.10 -0.55 8.24 6.65 1putA12 VAL 60 HA 0.03 -0.12 0.43 -0.75 4.13 3.71 1putA12 VAL 60 HB 0.03 0.06 0.17 -0.04 2.12 2.34 1putA12 VAL 60 HG13 0.00 0.01 0.00 -0.04 0.97 0.95 1putA12 VAL 60 HG23 0.02 -0.07 0.14 -0.04 0.95 0.99 1putA12 PRO 61 HA 0.00 0.07 0.40 -0.51 4.44 4.40 1putA12 PRO 61 HB2 0.00 -0.03 0.02 -0.04 2.28 2.23 1putA12 PRO 61 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 1putA12 PRO 61 HG2 0.00 0.21 0.12 -0.04 2.03 2.32 1putA12 PRO 61 HG3 0.01 -0.03 0.09 -0.04 2.03 2.05 1putA12 PRO 61 HD2 0.01 0.07 0.36 -0.04 3.68 4.08 1putA12 PRO 61 HD3 0.01 0.13 0.33 -0.04 3.65 4.08 1putA12 ALA 62 H -0.00 0.06 0.07 -0.55 8.40 7.98 1putA12 ALA 62 HA -0.00 0.30 0.88 -0.75 4.34 4.77 1putA12 ALA 62 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 1putA12 ALA 63 H -0.01 0.23 -0.30 -0.55 8.40 7.77 1putA12 ALA 63 HA -0.01 -0.08 0.34 -0.75 4.34 3.84 1putA12 ALA 63 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1putA12 ASN 64 H -0.01 -0.01 0.17 -0.55 8.53 8.13 1putA12 ASN 64 HA -0.01 0.20 0.42 -0.75 4.76 4.62 1putA12 ASN 64 HB2 -0.01 -0.17 0.14 -0.04 2.88 2.81 1putA12 ASN 64 HB3 -0.01 -0.00 0.25 -0.04 2.79 2.99 1putA12 ASN 64 HD21 -0.00 0.03 0.06 -0.04 7.03 7.08 1putA12 ASN 64 HD22 -0.00 0.10 0.07 -0.04 7.74 7.87 1putA12 GLU 65 H -0.01 0.10 0.20 -0.55 8.60 8.35 1putA12 GLU 65 HA -0.01 0.28 0.77 -0.75 4.29 4.58 1putA12 GLU 65 HB2 -0.01 0.03 0.09 -0.04 2.09 2.17 1putA12 GLU 65 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 1putA12 GLU 65 HG2 -0.01 0.10 0.04 -0.04 2.34 2.43 1putA12 GLU 65 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 1putA12 ARG 66 H -0.01 0.03 0.06 -0.55 8.46 7.99 1putA12 ARG 66 HA -0.01 0.10 0.35 -0.75 4.34 4.02 1putA12 ARG 66 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 1putA12 ARG 66 HB3 -0.01 0.12 0.01 -0.04 1.80 1.88 1putA12 ARG 66 HG2 -0.01 0.08 0.06 -0.04 1.67 1.76 1putA12 ARG 66 HG3 -0.01 -0.06 0.12 -0.04 1.67 1.68 1putA12 ARG 66 HD2 -0.01 -0.09 0.09 -0.04 3.22 3.18 1putA12 ARG 66 HD3 -0.01 0.08 0.05 -0.04 3.22 3.30 1putA12 GLU 67 H -0.01 0.08 -0.32 -0.55 8.60 7.80 1putA12 GLU 67 HA -0.02 0.09 0.32 -0.75 4.29 3.93 1putA12 GLU 67 HB2 -0.02 -0.01 -0.10 -0.04 2.09 1.92 1putA12 GLU 67 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.93 1putA12 GLU 67 HG2 -0.02 -0.15 -0.24 -0.04 2.34 1.89 1putA12 GLU 67 HG3 -0.02 0.07 -0.17 -0.04 2.34 2.18 1putA12 ILE 68 H -0.02 0.06 -0.61 -0.55 8.25 7.13 1putA12 ILE 68 HA -0.03 0.04 0.28 -0.75 4.18 3.72 1putA12 ILE 68 HB -0.01 0.12 0.19 -0.04 1.89 2.14 1putA12 ILE 68 HG12 -0.02 0.05 0.16 -0.04 1.49 1.65 1putA12 ILE 68 HG13 -0.01 0.01 0.06 -0.04 1.21 1.22 1putA12 ILE 68 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.76 1putA12 ILE 68 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1putA12 GLY 69 H -0.01 0.53 -0.20 -0.55 8.43 8.20 1putA12 GLY 69 HA2 0.00 0.07 0.46 -0.51 4.01 4.03 1putA12 GLY 69 HA3 -0.00 0.04 0.27 -0.51 4.01 3.80 1putA12 MET 70 H -0.01 0.34 -0.31 -0.55 8.47 7.94 1putA12 MET 70 HA -0.02 0.05 0.34 -0.75 4.52 4.14 1putA12 MET 70 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 1putA12 MET 70 HB3 -0.03 -0.08 -0.17 -0.04 2.03 1.71 1putA12 MET 70 HG2 -0.02 0.10 0.09 -0.04 2.63 2.75 1putA12 MET 70 HG3 -0.03 0.01 0.06 -0.04 2.56 2.55 1putA12 MET 70 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 1putA12 LEU 71 H -0.01 0.36 -0.75 -0.55 8.37 7.42 1putA12 LEU 71 HA 0.03 0.05 0.47 -0.75 4.35 4.14 1putA12 LEU 71 HB2 -0.05 0.04 -0.09 -0.04 1.64 1.50 1putA12 LEU 71 HB3 -0.05 0.10 -0.15 -0.04 1.64 1.50 1putA12 LEU 71 HG -0.09 -0.02 -0.08 -0.04 1.64 1.42 1putA12 LEU 71 HD13 -0.01 0.01 -0.35 -0.04 0.93 0.54 1putA12 LEU 71 HD23 -0.26 -0.00 -0.36 -0.04 0.89 0.22 1putA12 GLU 72 H 0.02 0.36 -0.45 -0.55 8.60 7.99 1putA12 GLU 72 HA 0.08 0.07 0.50 -0.75 4.29 4.18 1putA12 GLU 72 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 1putA12 GLU 72 HB3 0.03 0.19 0.13 -0.04 1.99 2.29 1putA12 GLU 72 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 1putA12 GLU 72 HG3 0.05 -0.01 0.11 -0.04 2.34 2.45 1putA12 CYS 73 H 0.04 0.18 -0.46 -0.55 8.50 7.72 1putA12 CYS 73 HA 0.09 0.14 0.53 -0.75 4.58 4.58 1putA12 CYS 73 HB2 -0.00 0.04 0.06 -0.04 2.97 3.03 1putA12 CYS 73 HB3 -0.03 -0.07 0.19 -0.04 2.97 3.02 1putA12 VAL 74 H 0.17 0.41 -0.82 -0.55 8.24 7.45 1putA12 VAL 74 HA 0.67 0.13 0.84 -0.75 4.13 5.01 1putA12 VAL 74 HB 0.29 -0.04 0.15 -0.04 2.12 2.49 1putA12 VAL 74 HG13 0.26 -0.02 -0.16 -0.04 0.97 1.00 1putA12 VAL 74 HG23 0.08 0.03 -0.17 -0.04 0.95 0.85 1putA12 THR 75 H 0.25 0.17 0.14 -0.55 8.28 8.30 1putA12 THR 75 HA -0.08 0.18 0.59 -0.75 4.39 4.33 1putA12 THR 75 HB -0.83 -0.06 0.09 -0.04 4.32 3.48 1putA12 THR 75 HG23 -0.37 0.00 0.12 -0.04 1.22 0.93 1putA12 ALA 76 H -0.08 -0.01 -0.53 -0.55 8.40 7.24 1putA12 ALA 76 HA -0.13 0.22 0.87 -0.75 4.34 4.55 1putA12 ALA 76 HB3 -0.36 -0.03 0.14 -0.04 1.41 1.12 1putA12 GLU 77 H -0.06 0.08 0.18 -0.55 8.60 8.26 1putA12 GLU 77 HA 0.06 0.24 0.91 -0.75 4.29 4.75 1putA12 GLU 77 HB2 0.12 0.05 -0.04 -0.04 2.09 2.19 1putA12 GLU 77 HB3 0.04 0.04 0.03 -0.04 1.99 2.07 1putA12 GLU 77 HG2 0.00 -0.09 0.10 -0.04 2.34 2.30 1putA12 GLU 77 HG3 0.12 -0.00 0.06 -0.04 2.34 2.48 1putA12 LEU 78 H 0.15 0.20 0.18 -0.55 8.37 8.35 1putA12 LEU 78 HA 0.31 0.19 0.99 -0.75 4.35 5.08 1putA12 LEU 78 HB2 0.26 0.07 -0.17 -0.04 1.64 1.75 1putA12 LEU 78 HB3 0.08 -0.00 -0.10 -0.04 1.64 1.57 1putA12 LEU 78 HG -0.34 -0.11 0.16 -0.04 1.64 1.31 1putA12 LEU 78 HD13 -0.41 0.02 -0.15 -0.04 0.93 0.35 1putA12 LEU 78 HD23 -0.09 0.04 -0.13 -0.04 0.89 0.66 1putA12 LYS 79 H 0.01 0.22 0.22 -0.55 8.42 8.32 1putA12 LYS 79 HA 0.06 0.20 0.66 -0.75 4.32 4.49 1putA12 LYS 79 HB2 0.11 -0.13 0.06 -0.04 1.87 1.87 1putA12 LYS 79 HB3 0.10 0.10 0.08 -0.04 1.79 2.03 1putA12 LYS 79 HG2 0.40 -0.09 -0.06 -0.04 1.46 1.67 1putA12 LYS 79 HG3 0.32 0.05 -0.08 -0.04 1.46 1.70 1putA12 LYS 79 HD2 0.23 0.10 -0.82 -0.04 1.69 1.16 1putA12 LYS 79 HD3 0.30 0.04 -0.25 -0.04 1.68 1.73 1putA12 LYS 79 HE2 0.08 -0.02 -0.07 -0.04 2.99 2.94 1putA12 LYS 79 HE3 0.09 0.06 -0.06 -0.04 2.99 3.03 1putA12 PRO 80 HA -0.00 0.11 0.35 -0.51 4.44 4.39 1putA12 PRO 80 HB2 0.01 0.05 -0.03 -0.04 2.28 2.28 1putA12 PRO 80 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1putA12 PRO 80 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1putA12 PRO 80 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1putA12 PRO 80 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 1putA12 PRO 80 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 1putA12 ASN 81 H 0.06 -0.11 -0.70 -0.55 8.53 7.23 1putA12 ASN 81 HA 0.03 0.12 0.58 -0.75 4.76 4.74 1putA12 ASN 81 HB2 0.07 -0.05 -0.02 -0.04 2.88 2.85 1putA12 ASN 81 HB3 0.16 -0.08 -0.01 -0.04 2.79 2.82 1putA12 ASN 81 HD21 0.17 1.10 0.06 -0.04 7.03 8.32 1putA12 ASN 81 HD22 0.23 -0.15 -0.11 -0.04 7.74 7.67 1putA12 SER 82 H -0.05 0.05 -0.05 -0.55 8.46 7.86 1putA12 SER 82 HA -0.34 0.14 0.59 -0.75 4.49 4.13 1putA12 SER 82 HB2 -0.51 0.01 0.00 -0.04 3.95 3.40 1putA12 SER 82 HB3 -1.24 0.09 0.05 -0.04 3.93 2.79 1putA12 ARG 83 H -0.30 0.47 0.29 -0.55 8.46 8.36 1putA12 ARG 83 HA -0.13 0.09 0.45 -0.75 4.34 4.01 1putA12 ARG 83 HB2 -0.07 -0.05 -0.20 -0.04 1.90 1.54 1putA12 ARG 83 HB3 -0.06 -0.08 -0.10 -0.04 1.80 1.52 1putA12 ARG 83 HG2 -0.07 0.10 0.17 -0.04 1.67 1.83 1putA12 ARG 83 HG3 -0.05 0.12 -0.35 -0.04 1.67 1.36 1putA12 ARG 83 HD2 -0.02 0.11 -0.02 -0.04 3.22 3.25 1putA12 ARG 83 HD3 -0.03 -0.10 -0.08 -0.04 3.22 2.97 1putA12 LEU 84 H -0.06 0.15 0.01 -0.55 8.37 7.92 1putA12 LEU 84 HA -0.04 0.36 0.65 -0.75 4.35 4.56 1putA12 LEU 84 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.58 1putA12 LEU 84 HB3 -0.01 -0.10 -0.05 -0.04 1.64 1.43 1putA12 LEU 84 HG -0.04 0.08 -0.17 -0.04 1.64 1.47 1putA12 LEU 84 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.63 1putA12 LEU 84 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1putA12 CYS 85 H 0.00 0.53 0.35 -0.55 8.50 8.84 1putA12 CYS 85 HA 0.01 0.04 0.31 -0.75 4.58 4.19 1putA12 CYS 85 HB2 0.05 0.08 0.13 -0.04 2.97 3.19 1putA12 CYS 85 HB3 0.06 -0.02 -0.02 -0.04 2.97 2.95 1putA12 CYS 86 H 0.01 -0.00 -0.77 -0.55 8.50 7.20 1putA12 CYS 86 HA 0.03 0.03 0.58 -0.75 4.58 4.46 1putA12 CYS 86 HB2 0.01 -0.01 0.05 -0.04 2.97 2.98 1putA12 CYS 86 HB3 0.02 -0.02 0.10 -0.04 2.97 3.03 1putA12 GLN 87 H 0.00 0.26 -0.62 -0.55 8.47 7.57 1putA12 GLN 87 HA -0.00 0.09 0.59 -0.75 4.36 4.29 1putA12 GLN 87 HB2 -0.02 0.06 -0.06 -0.04 2.15 2.10 1putA12 GLN 87 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 1putA12 GLN 87 HG2 -0.01 0.11 -0.28 -0.04 2.40 2.19 1putA12 GLN 87 HG3 -0.01 -0.10 -0.05 -0.04 2.39 2.19 1putA12 GLN 87 HE21 -0.00 -0.05 0.07 -0.04 6.97 6.95 1putA12 GLN 87 HE22 -0.00 0.03 0.10 -0.04 7.69 7.77 1putA12 ILE 88 H 0.00 0.11 0.07 -0.55 8.25 7.89 1putA12 ILE 88 HA -0.00 0.28 0.97 -0.75 4.18 4.67 1putA12 ILE 88 HB -0.02 -0.12 -0.04 -0.04 1.89 1.66 1putA12 ILE 88 HG12 -0.00 0.06 0.15 -0.04 1.49 1.67 1putA12 ILE 88 HG13 -0.03 0.01 -0.07 -0.04 1.21 1.08 1putA12 ILE 88 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.90 1putA12 ILE 88 HD13 -0.02 -0.02 -0.43 -0.04 0.88 0.37 1putA12 ILE 89 H 0.01 0.29 0.25 -0.55 8.25 8.24 1putA12 ILE 89 HA 0.01 0.22 1.15 -0.75 4.18 4.80 1putA12 ILE 89 HB 0.01 0.01 0.08 -0.04 1.89 1.95 1putA12 ILE 89 HG12 0.01 -0.01 -0.41 -0.04 1.49 1.04 1putA12 ILE 89 HG13 0.01 0.01 -0.17 -0.04 1.21 1.02 1putA12 ILE 89 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1putA12 ILE 89 HD13 0.01 0.12 -0.37 -0.04 0.88 0.60 1putA12 MET 90 H 0.01 0.51 0.16 -0.55 8.47 8.60 1putA12 MET 90 HA 0.01 0.13 0.80 -0.75 4.52 4.71 1putA12 MET 90 HB2 0.00 -0.21 -0.01 -0.04 2.15 1.89 1putA12 MET 90 HB3 0.01 0.37 0.18 -0.04 2.03 2.55 1putA12 MET 90 HG2 -0.04 -0.12 -0.01 -0.04 2.63 2.42 1putA12 MET 90 HG3 -0.01 -0.05 -0.07 -0.04 2.56 2.40 1putA12 MET 90 HE3 0.01 0.00 -0.14 -0.04 2.10 1.94 1putA12 THR 91 H 0.03 0.27 0.03 -0.55 8.28 8.05 1putA12 THR 91 HA 0.02 0.03 0.65 -0.75 4.39 4.34 1putA12 THR 91 HB 0.02 0.04 0.13 -0.04 4.32 4.47 1putA12 THR 91 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 1putA12 PRO 92 HA 0.03 0.20 0.34 -0.51 4.44 4.50 1putA12 PRO 92 HB2 0.02 0.03 -0.02 -0.04 2.28 2.26 1putA12 PRO 92 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1putA12 PRO 92 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1putA12 PRO 92 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1putA12 PRO 92 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1putA12 PRO 92 HD3 0.02 0.08 0.28 -0.04 3.65 3.99 1putA12 GLU 93 H 0.02 -0.09 -0.66 -0.55 8.60 7.33 1putA12 GLU 93 HA 0.02 0.08 0.45 -0.75 4.29 4.08 1putA12 GLU 93 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1putA12 GLU 93 HB3 0.01 0.01 -0.01 -0.04 1.99 1.97 1putA12 GLU 93 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 1putA12 GLU 93 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1putA12 LEU 94 H 0.06 0.14 -0.11 -0.55 8.37 7.91 1putA12 LEU 94 HA 0.12 0.08 0.62 -0.75 4.35 4.41 1putA12 LEU 94 HB2 0.13 0.03 0.12 -0.04 1.64 1.87 1putA12 LEU 94 HB3 0.43 -0.09 -0.01 -0.04 1.64 1.93 1putA12 LEU 94 HG 0.08 0.02 -0.06 -0.04 1.64 1.64 1putA12 LEU 94 HD13 0.05 0.00 -0.07 -0.04 0.93 0.87 1putA12 LEU 94 HD23 0.18 -0.04 -0.03 -0.04 0.89 0.95 1putA12 ASP 95 H 0.39 0.18 0.08 -0.55 8.40 8.51 1putA12 ASP 95 HA 0.10 -0.05 0.90 -0.75 4.63 4.82 1putA12 ASP 95 HB2 0.12 -0.02 0.03 -0.04 2.71 2.80 1putA12 ASP 95 HB3 0.07 0.01 0.00 -0.04 2.70 2.74 1putA12 GLY 96 H -0.00 -0.00 0.14 -0.55 8.43 8.01 1putA12 GLY 96 HA2 -0.10 -0.01 0.11 -0.51 4.01 3.50 1putA12 GLY 96 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1putA12 ILE 97 H -0.44 0.23 -0.15 -0.55 8.25 7.34 1putA12 ILE 97 HA -3.90 0.07 0.45 -0.75 4.18 0.05 1putA12 ILE 97 HB -0.46 0.03 -0.03 -0.04 1.89 1.39 1putA12 ILE 97 HG12 -0.37 -0.20 -0.02 -0.04 1.49 0.86 1putA12 ILE 97 HG13 -0.08 0.07 -0.11 -0.04 1.21 1.04 1putA12 ILE 97 HG23 -0.25 0.00 0.07 -0.04 0.93 0.71 1putA12 ILE 97 HD13 -0.27 -0.01 -0.44 -0.04 0.88 0.13 1putA12 VAL 98 H -0.49 0.01 0.13 -0.55 8.24 7.35 1putA12 VAL 98 HA -0.20 0.40 1.06 -0.75 4.13 4.63 1putA12 VAL 98 HB -0.01 -0.16 0.19 -0.04 2.12 2.10 1putA12 VAL 98 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.82 1putA12 VAL 98 HG23 -0.10 0.02 -0.16 -0.04 0.95 0.66 1putA12 VAL 99 H -0.23 0.55 0.23 -0.55 8.24 8.24 1putA12 VAL 99 HA -0.05 0.06 0.79 -0.75 4.13 4.17 1putA12 VAL 99 HB -0.12 0.09 -0.07 -0.04 2.12 1.98 1putA12 VAL 99 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 1putA12 VAL 99 HG23 -0.61 0.01 -0.03 -0.04 0.95 0.27 1putA12 ASP 100 H 0.05 0.07 -0.18 -0.55 8.40 7.80 1putA12 ASP 100 HA 0.09 0.10 1.13 -0.75 4.63 5.19 1putA12 ASP 100 HB2 0.18 -0.10 0.18 -0.04 2.71 2.93 1putA12 ASP 100 HB3 0.10 0.17 0.19 -0.04 2.70 3.13 1putA12 VAL 101 H 0.14 0.57 0.13 -0.55 8.24 8.53 1putA12 VAL 101 HA 0.12 0.08 0.92 -0.75 4.13 4.50 1putA12 VAL 101 HB 0.29 -0.30 -0.04 -0.04 2.12 2.03 1putA12 VAL 101 HG13 0.25 0.02 -0.08 -0.04 0.97 1.13 1putA12 VAL 101 HG23 0.15 -0.05 -0.19 -0.04 0.95 0.82 1putA12 PRO 102 HA 0.17 0.09 0.36 -0.51 4.44 4.54 1putA12 PRO 102 HB2 -0.15 -0.12 -0.09 -0.04 2.28 1.88 1putA12 PRO 102 HB3 -0.09 0.01 0.19 -0.04 2.02 2.09 1putA12 PRO 102 HG2 0.11 0.11 -0.00 -0.04 2.03 2.20 1putA12 PRO 102 HG3 0.18 -0.18 -0.06 -0.04 2.03 1.93 1putA12 PRO 102 HD2 0.10 0.06 0.10 -0.04 3.68 3.91 1putA12 PRO 102 HD3 0.10 0.12 -0.13 -0.04 3.65 3.69 1putA12 ASP 103 H -0.21 0.11 0.18 -0.55 8.40 7.94 1putA12 ASP 103 HA -0.35 0.12 0.61 -0.75 4.63 4.26 1putA12 ASP 103 HB2 -0.11 -0.06 0.19 -0.04 2.71 2.69 1putA12 ASP 103 HB3 -0.09 0.04 0.02 -0.04 2.70 2.64 1putA12 ARG 104 H -0.27 0.04 -0.23 -0.55 8.46 7.44 1putA12 ARG 104 HA -0.02 0.21 0.89 -0.75 4.34 4.66 1putA12 ARG 104 HB2 -0.29 0.02 -0.22 -0.04 1.90 1.37 1putA12 ARG 104 HB3 -0.57 -0.09 0.08 -0.04 1.80 1.18 1putA12 ARG 104 HG2 -0.57 -0.00 0.03 -0.04 1.67 1.08 1putA12 ARG 104 HG3 -0.28 -0.01 0.09 -0.04 1.67 1.43 1putA12 ARG 104 HD2 -0.19 0.05 -0.15 -0.04 3.22 2.88 1putA12 ARG 104 HD3 -0.20 0.00 0.01 -0.04 3.22 2.99 1putA12 GLN 105 H 0.23 0.24 0.02 -0.55 8.47 8.42 1putA12 GLN 105 HA 0.19 0.17 0.55 -0.75 4.36 4.51 1putA12 GLN 105 HB2 0.13 0.03 0.18 -0.04 2.15 2.45 1putA12 GLN 105 HB3 0.26 0.08 0.11 -0.04 2.02 2.42 1putA12 GLN 105 HG2 0.11 -0.01 0.07 -0.04 2.40 2.52 1putA12 GLN 105 HG3 0.07 0.01 -0.10 -0.04 2.39 2.34 1putA12 GLN 105 HE21 -0.12 -0.03 0.03 -0.04 6.97 6.81 1putA12 GLN 105 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.60 1putA12 TRP 106 H -0.14 -0.04 -0.70 -0.55 7.97 6.54 1putA12 TRP 106 HA 0.02 0.02 0.13 -0.75 4.62 4.03 1putA12 TRP 106 HB2 0.02 0.22 -0.34 -0.04 3.23 3.09 1putA12 TRP 106 HB3 0.01 -0.03 0.09 -0.04 3.23 3.26 1putA12 TRP 106 HD1 0.01 0.11 -0.09 -0.04 7.22 7.21 1putA12 TRP 106 HE1 -0.00 -0.09 0.15 -0.04 10.20 10.22 1putA12 TRP 106 HE3 0.01 0.00 0.02 -0.04 7.59 7.57 1putA12 TRP 106 HZ2 0.00 0.10 -0.22 -0.04 7.44 7.27 1putA12 TRP 106 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.09 1putA12 TRP 106 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12