============================================================================= 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 3 0.900 -12.121 6.320 -0.349 -99.200 -91.000 PHE 20 1.000 0.223 -9.460 -2.581 -99.200 -91.000 TYR 24 0.840 -1.085 3.929 -4.625 -99.200 -91.000 TYR 53 0.840 5.459 2.035 -10.502 -99.200 -91.000 PHE 61 1.000 10.154 -4.159 -5.698 -99.200 -91.000 TYR 91 0.840 4.512 -13.114 1.881 -99.200 -91.000 TYR 99 0.840 12.471 8.924 -2.462 -99.200 -91.000 TYR 103 0.840 5.285 9.490 4.281 -99.200 -91.000 TYR 104 0.840 0.190 14.017 0.922 -99.200 -91.000 TYR 114 0.840 -4.839 -19.393 2.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ah1A12 ALA 1 HA -0.00 -0.02 0.09 -0.75 4.34 3.66 1ah1A12 ALA 1 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 1ah1A12 MET 1 H 0.02 0.19 -0.03 -0.55 8.47 8.11 1ah1A12 MET 1 HA -0.17 0.11 0.60 -0.75 4.52 4.30 1ah1A12 MET 1 HB2 0.06 -0.08 0.17 -0.04 2.15 2.26 1ah1A12 MET 1 HB3 -0.00 -0.01 0.04 -0.04 2.03 2.02 1ah1A12 MET 1 HG2 -0.02 0.01 -0.06 -0.04 2.63 2.52 1ah1A12 MET 1 HG3 0.03 0.02 -0.09 -0.04 2.56 2.48 1ah1A12 MET 1 HE3 0.12 0.00 -0.17 -0.04 2.10 2.01 1ah1A12 HIS 2 H 0.07 0.11 0.05 -0.55 8.41 8.10 1ah1A12 HIS 2 HA 0.01 0.20 0.85 -0.75 4.63 4.94 1ah1A12 HIS 2 HB2 -0.00 -0.03 0.07 -0.04 3.26 3.27 1ah1A12 HIS 2 HB3 -0.00 0.00 -0.07 -0.04 3.20 3.08 1ah1A12 HIS 2 HD2 0.00 -0.03 -0.08 -0.04 6.97 6.82 1ah1A12 HIS 2 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1ah1A12 VAL 3 H 0.06 0.24 0.02 -0.55 8.24 8.01 1ah1A12 VAL 3 HA 0.08 0.20 0.76 -0.75 4.13 4.42 1ah1A12 VAL 3 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 1ah1A12 VAL 3 HG13 0.07 0.05 -0.18 -0.04 0.97 0.87 1ah1A12 VAL 3 HG23 0.07 -0.02 -0.33 -0.04 0.95 0.63 1ah1A12 ALA 4 H 0.06 0.31 0.06 -0.55 8.40 8.28 1ah1A12 ALA 4 HA 0.04 0.17 0.94 -0.75 4.34 4.73 1ah1A12 ALA 4 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.38 1ah1A12 GLN 5 H 0.03 0.24 0.18 -0.55 8.47 8.38 1ah1A12 GLN 5 HA 0.07 0.17 0.80 -0.75 4.36 4.64 1ah1A12 GLN 5 HB2 0.05 0.04 -0.00 -0.04 2.15 2.20 1ah1A12 GLN 5 HB3 0.06 0.05 -0.25 -0.04 2.02 1.84 1ah1A12 GLN 5 HG2 0.03 -0.04 0.11 -0.04 2.40 2.45 1ah1A12 GLN 5 HG3 0.01 0.14 -0.17 -0.04 2.39 2.33 1ah1A12 GLN 5 HE21 0.02 0.07 0.03 -0.04 6.97 7.05 1ah1A12 GLN 5 HE22 0.02 -0.00 0.08 -0.04 7.69 7.75 1ah1A12 PRO 6 HA -0.00 0.05 0.52 -0.51 4.44 4.50 1ah1A12 PRO 6 HB2 -0.04 0.10 -0.03 -0.04 2.28 2.26 1ah1A12 PRO 6 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1ah1A12 PRO 6 HG2 -0.04 0.02 -0.05 -0.04 2.03 1.92 1ah1A12 PRO 6 HG3 0.12 -0.04 0.04 -0.04 2.03 2.11 1ah1A12 PRO 6 HD2 0.11 0.07 0.12 -0.04 3.68 3.94 1ah1A12 PRO 6 HD3 0.09 0.25 0.13 -0.04 3.65 4.09 1ah1A12 ALA 7 H -0.03 0.11 0.25 -0.55 8.40 8.18 1ah1A12 ALA 7 HA -0.06 0.23 0.68 -0.75 4.34 4.44 1ah1A12 ALA 7 HB3 -0.03 0.00 0.15 -0.04 1.41 1.49 1ah1A12 VAL 8 H -0.10 0.11 0.09 -0.55 8.24 7.79 1ah1A12 VAL 8 HA -0.31 0.14 0.80 -0.75 4.13 4.01 1ah1A12 VAL 8 HB -0.19 -0.01 -0.37 -0.04 2.12 1.51 1ah1A12 VAL 8 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.74 1ah1A12 VAL 8 HG23 -1.06 0.05 0.06 -0.04 0.95 -0.05 1ah1A12 VAL 9 H -0.37 0.94 0.40 -0.55 8.24 8.66 1ah1A12 VAL 9 HA -0.07 0.14 0.91 -0.75 4.13 4.36 1ah1A12 VAL 9 HB -0.21 0.01 -0.16 -0.04 2.12 1.71 1ah1A12 VAL 9 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1ah1A12 VAL 9 HG23 -0.06 0.03 -0.28 -0.04 0.95 0.60 1ah1A12 LEU 10 H 0.01 0.18 0.18 -0.55 8.37 8.19 1ah1A12 LEU 10 HA 0.10 0.15 0.91 -0.75 4.35 4.75 1ah1A12 LEU 10 HB2 0.04 -0.03 0.16 -0.04 1.64 1.78 1ah1A12 LEU 10 HB3 0.06 0.08 0.03 -0.04 1.64 1.77 1ah1A12 LEU 10 HG 0.06 -0.09 -0.12 -0.04 1.64 1.45 1ah1A12 LEU 10 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 1ah1A12 LEU 10 HD23 0.24 0.03 -0.11 -0.04 0.89 1.01 1ah1A12 ALA 11 H 0.06 0.66 0.24 -0.55 8.40 8.81 1ah1A12 ALA 11 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 1ah1A12 ALA 11 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1ah1A12 SER 12 H 0.01 0.64 0.08 -0.55 8.46 8.64 1ah1A12 SER 12 HA 0.01 0.12 0.71 -0.75 4.49 4.59 1ah1A12 SER 12 HB2 0.00 0.12 0.26 -0.04 3.95 4.29 1ah1A12 SER 12 HB3 0.01 -0.14 0.21 -0.04 3.93 3.96 1ah1A12 SER 13 H 0.01 0.11 0.16 -0.55 8.46 8.19 1ah1A12 SER 13 HA 0.01 0.04 0.38 -0.75 4.49 4.17 1ah1A12 SER 13 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1ah1A12 SER 13 HB3 0.00 0.00 0.10 -0.04 3.93 4.00 1ah1A12 ARG 14 H 0.01 0.14 0.18 -0.55 8.46 8.23 1ah1A12 ARG 14 HA 0.00 0.03 0.34 -0.75 4.34 3.95 1ah1A12 ARG 14 HB2 0.00 0.19 -0.41 -0.04 1.90 1.64 1ah1A12 ARG 14 HB3 0.00 0.00 0.15 -0.04 1.80 1.91 1ah1A12 ARG 14 HG2 0.00 -0.02 0.05 -0.04 1.67 1.65 1ah1A12 ARG 14 HG3 0.00 0.00 -0.11 -0.04 1.67 1.52 1ah1A12 ARG 14 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1ah1A12 ARG 14 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1ah1A12 GLY 15 H 0.01 0.12 -0.42 -0.55 8.43 7.59 1ah1A12 GLY 15 HA2 0.01 0.09 0.30 -0.51 4.01 3.89 1ah1A12 GLY 15 HA3 0.01 -0.15 0.57 -0.51 4.01 3.93 1ah1A12 ILE 16 H 0.00 0.48 -0.24 -0.55 8.25 7.94 1ah1A12 ILE 16 HA -0.02 0.42 0.91 -0.75 4.18 4.75 1ah1A12 ILE 16 HB -0.00 0.04 0.08 -0.04 1.89 1.97 1ah1A12 ILE 16 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.32 1ah1A12 ILE 16 HG13 -0.01 -0.00 -0.10 -0.04 1.21 1.05 1ah1A12 ILE 16 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1ah1A12 ILE 16 HD13 -0.00 0.00 -0.35 -0.04 0.88 0.49 1ah1A12 ALA 17 H -0.03 0.63 0.27 -0.55 8.40 8.73 1ah1A12 ALA 17 HA 0.01 0.11 0.87 -0.75 4.34 4.58 1ah1A12 ALA 17 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 1ah1A12 SER 18 H 0.05 0.26 0.18 -0.55 8.46 8.41 1ah1A12 SER 18 HA -0.03 0.39 1.06 -0.75 4.49 5.16 1ah1A12 SER 18 HB2 -0.08 0.00 -0.10 -0.04 3.95 3.73 1ah1A12 SER 18 HB3 -0.04 -0.03 -0.25 -0.04 3.93 3.57 1ah1A12 PHE 19 H -0.46 0.50 0.26 -0.55 8.34 8.09 1ah1A12 PHE 19 HA -0.03 0.09 0.60 -0.75 4.62 4.52 1ah1A12 PHE 19 HB2 -0.03 -0.01 0.02 -0.04 3.15 3.09 1ah1A12 PHE 19 HB3 -0.05 0.08 -0.25 -0.04 3.06 2.80 1ah1A12 PHE 19 HD2 -0.06 -0.05 -0.33 -0.04 7.28 6.80 1ah1A12 PHE 19 HE2 -0.10 -0.01 -0.13 -0.04 7.38 7.10 1ah1A12 PHE 19 HZ -0.02 -0.01 -0.15 -0.04 7.32 7.09 1ah1A12 VAL 20 H 0.12 0.18 0.12 -0.55 8.24 8.11 1ah1A12 VAL 20 HA -0.11 0.41 1.05 -0.75 4.13 4.72 1ah1A12 VAL 20 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1ah1A12 VAL 20 HG13 -0.02 -0.01 -0.41 -0.04 0.97 0.49 1ah1A12 VAL 20 HG23 -0.05 -0.04 -0.33 -0.04 0.95 0.49 1ah1A12 CYS 21 H 0.02 0.49 0.25 -0.55 8.50 8.71 1ah1A12 CYS 21 HA 0.11 0.19 0.97 -0.75 4.58 5.10 1ah1A12 CYS 21 HB2 0.25 -0.07 0.09 -0.04 2.97 3.20 1ah1A12 CYS 21 HB3 0.12 -0.02 0.24 -0.04 2.97 3.27 1ah1A12 GLU 22 H 0.06 0.31 0.30 -0.55 8.60 8.72 1ah1A12 GLU 22 HA 0.06 0.08 0.86 -0.75 4.29 4.54 1ah1A12 GLU 22 HB2 -0.07 0.11 0.16 -0.04 2.09 2.25 1ah1A12 GLU 22 HB3 -0.00 -0.08 0.12 -0.04 1.99 1.98 1ah1A12 GLU 22 HG2 0.04 0.05 0.25 -0.04 2.34 2.64 1ah1A12 GLU 22 HG3 0.02 0.07 -0.20 -0.04 2.34 2.19 1ah1A12 TYR 23 H -0.29 0.68 0.44 -0.55 8.29 8.57 1ah1A12 TYR 23 HA 0.04 0.13 0.78 -0.75 4.56 4.76 1ah1A12 TYR 23 HB2 0.03 -0.01 0.09 -0.04 3.06 3.13 1ah1A12 TYR 23 HB3 0.02 0.06 -0.32 -0.04 2.98 2.70 1ah1A12 TYR 23 HD2 0.00 0.05 -0.30 -0.04 7.15 6.87 1ah1A12 TYR 23 HE2 -0.04 -0.05 -0.31 -0.04 6.85 6.41 1ah1A12 ALA 24 H 0.25 0.19 0.18 -0.55 8.40 8.47 1ah1A12 ALA 24 HA -0.04 0.13 1.02 -0.75 4.34 4.70 1ah1A12 ALA 24 HB3 0.11 0.07 0.12 -0.04 1.41 1.66 1ah1A12 SER 25 H 0.04 0.21 0.20 -0.55 8.46 8.37 1ah1A12 SER 25 HA 0.18 0.25 0.83 -0.75 4.49 5.00 1ah1A12 SER 25 HB2 0.17 0.06 0.08 -0.04 3.95 4.22 1ah1A12 SER 25 HB3 0.41 0.04 -0.24 -0.04 3.93 4.10 1ah1A12 PRO 26 HA 0.11 0.05 0.43 -0.51 4.44 4.52 1ah1A12 PRO 26 HB2 0.14 0.02 0.03 -0.04 2.28 2.42 1ah1A12 PRO 26 HB3 0.18 0.00 0.11 -0.04 2.02 2.27 1ah1A12 PRO 26 HG2 0.18 0.16 0.03 -0.04 2.03 2.36 1ah1A12 PRO 26 HG3 0.49 0.04 0.07 -0.04 2.03 2.59 1ah1A12 PRO 26 HD2 0.14 0.11 0.23 -0.04 3.68 4.12 1ah1A12 PRO 26 HD3 0.35 0.18 0.21 -0.04 3.65 4.36 1ah1A12 GLY 27 H 0.11 0.01 -0.46 -0.55 8.43 7.54 1ah1A12 GLY 27 HA2 0.06 0.00 0.25 -0.51 4.01 3.81 1ah1A12 GLY 27 HA3 0.05 0.14 0.76 -0.51 4.01 4.45 1ah1A12 LYS 28 H 0.05 0.03 0.11 -0.55 8.42 8.06 1ah1A12 LYS 28 HA 0.04 -0.03 0.29 -0.75 4.32 3.87 1ah1A12 LYS 28 HB2 0.06 0.28 -0.29 -0.04 1.87 1.87 1ah1A12 LYS 28 HB3 0.04 -0.18 0.16 -0.04 1.79 1.77 1ah1A12 LYS 28 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1ah1A12 LYS 28 HG3 0.04 0.01 -0.19 -0.04 1.46 1.29 1ah1A12 LYS 28 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1ah1A12 LYS 28 HD3 0.04 0.05 -0.07 -0.04 1.68 1.66 1ah1A12 LYS 28 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1ah1A12 LYS 28 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1ah1A12 ALA 29 H 0.04 0.02 0.10 -0.55 8.40 8.02 1ah1A12 ALA 29 HA 0.03 -0.11 0.43 -0.75 4.34 3.95 1ah1A12 ALA 29 HB3 0.05 0.06 -0.05 -0.04 1.41 1.43 1ah1A12 THR 30 H 0.01 0.08 0.14 -0.55 8.28 7.96 1ah1A12 THR 30 HA 0.04 0.02 0.56 -0.75 4.39 4.26 1ah1A12 THR 30 HB -0.04 -0.12 0.11 -0.04 4.32 4.23 1ah1A12 THR 30 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 1ah1A12 GLU 31 H -0.03 -0.04 -0.00 -0.55 8.60 7.99 1ah1A12 GLU 31 HA -0.11 0.13 0.39 -0.75 4.29 3.95 1ah1A12 GLU 31 HB2 0.02 -0.00 0.17 -0.04 2.09 2.24 1ah1A12 GLU 31 HB3 -0.10 -0.06 0.01 -0.04 1.99 1.81 1ah1A12 GLU 31 HG2 -0.18 -0.13 0.01 -0.04 2.34 2.00 1ah1A12 GLU 31 HG3 -0.20 0.04 0.02 -0.04 2.34 2.16 1ah1A12 VAL 32 H 0.02 0.33 -0.01 -0.55 8.24 8.04 1ah1A12 VAL 32 HA -0.03 0.15 0.76 -0.75 4.13 4.25 1ah1A12 VAL 32 HB 0.08 0.02 0.15 -0.04 2.12 2.33 1ah1A12 VAL 32 HG13 -0.31 -0.00 -0.15 -0.04 0.97 0.47 1ah1A12 VAL 32 HG23 0.06 0.08 -0.34 -0.04 0.95 0.71 1ah1A12 ARG 33 H 0.01 0.18 0.16 -0.55 8.46 8.26 1ah1A12 ARG 33 HA 0.04 -0.09 0.43 -0.75 4.34 3.98 1ah1A12 ARG 33 HB2 0.05 -0.16 0.15 -0.04 1.90 1.90 1ah1A12 ARG 33 HB3 -0.04 0.08 0.21 -0.04 1.80 2.01 1ah1A12 ARG 33 HG2 -0.01 0.01 -0.21 -0.04 1.67 1.42 1ah1A12 ARG 33 HG3 0.03 0.04 -0.13 -0.04 1.67 1.57 1ah1A12 ARG 33 HD2 0.09 -0.06 -0.05 -0.04 3.22 3.17 1ah1A12 ARG 33 HD3 -0.12 0.00 -0.07 -0.04 3.22 2.99 1ah1A12 VAL 34 H 0.06 0.31 0.38 -0.55 8.24 8.45 1ah1A12 VAL 34 HA 0.01 0.34 0.89 -0.75 4.13 4.62 1ah1A12 VAL 34 HB 0.07 -0.00 0.14 -0.04 2.12 2.29 1ah1A12 VAL 34 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.87 1ah1A12 VAL 34 HG23 0.25 -0.08 0.17 -0.04 0.95 1.25 1ah1A12 THR 35 H 0.07 0.32 0.29 -0.55 8.28 8.40 1ah1A12 THR 35 HA 0.13 0.17 0.89 -0.75 4.39 4.83 1ah1A12 THR 35 HB 0.06 -0.05 -0.04 -0.04 4.32 4.25 1ah1A12 THR 35 HG23 0.06 0.03 -0.07 -0.04 1.22 1.20 1ah1A12 VAL 36 H 0.13 0.56 0.32 -0.55 8.24 8.70 1ah1A12 VAL 36 HA 0.14 0.61 1.12 -0.75 4.13 5.25 1ah1A12 VAL 36 HB 0.12 -0.13 0.20 -0.04 2.12 2.27 1ah1A12 VAL 36 HG13 0.26 0.01 -0.08 -0.04 0.97 1.11 1ah1A12 VAL 36 HG23 0.05 0.01 -0.17 -0.04 0.95 0.80 1ah1A12 LEU 37 H 0.10 0.23 0.34 -0.55 8.37 8.49 1ah1A12 LEU 37 HA 0.04 0.10 1.07 -0.75 4.35 4.81 1ah1A12 LEU 37 HB2 0.01 -0.04 -0.00 -0.04 1.64 1.57 1ah1A12 LEU 37 HB3 -0.00 0.12 -0.03 -0.04 1.64 1.69 1ah1A12 LEU 37 HG 0.05 -0.10 -0.59 -0.04 1.64 0.95 1ah1A12 LEU 37 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 1ah1A12 LEU 37 HD23 0.03 0.03 -0.14 -0.04 0.89 0.76 1ah1A12 ARG 38 H -0.04 0.54 0.26 -0.55 8.46 8.67 1ah1A12 ARG 38 HA -0.41 0.38 1.05 -0.75 4.34 4.60 1ah1A12 ARG 38 HB2 -0.15 -0.03 -0.05 -0.04 1.90 1.63 1ah1A12 ARG 38 HB3 -0.09 -0.03 0.11 -0.04 1.80 1.75 1ah1A12 ARG 38 HG2 -0.17 0.01 -0.20 -0.04 1.67 1.26 1ah1A12 ARG 38 HG3 -0.46 0.10 0.06 -0.04 1.67 1.32 1ah1A12 ARG 38 HD2 -0.06 0.06 -0.04 -0.04 3.22 3.13 1ah1A12 ARG 38 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1ah1A12 GLN 39 H -0.22 0.39 0.24 -0.55 8.47 8.33 1ah1A12 GLN 39 HA -0.06 0.07 0.89 -0.75 4.36 4.50 1ah1A12 GLN 39 HB2 -0.08 0.01 -0.05 -0.04 2.15 2.00 1ah1A12 GLN 39 HB3 -0.09 -0.07 0.10 -0.04 2.02 1.92 1ah1A12 GLN 39 HG2 -0.04 0.08 -0.19 -0.04 2.40 2.21 1ah1A12 GLN 39 HG3 -0.04 -0.01 -0.03 -0.04 2.39 2.27 1ah1A12 GLN 39 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.84 1ah1A12 GLN 39 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.56 1ah1A12 ALA 40 H -0.04 0.27 0.15 -0.55 8.40 8.23 1ah1A12 ALA 40 HA -0.04 0.16 0.88 -0.75 4.34 4.59 1ah1A12 ALA 40 HB3 -0.03 -0.07 0.07 -0.04 1.41 1.35 1ah1A12 ASP 41 H -0.02 0.16 0.15 -0.55 8.40 8.15 1ah1A12 ASP 41 HA -0.01 0.09 0.36 -0.75 4.63 4.32 1ah1A12 ASP 41 HB2 -0.01 -0.07 0.18 -0.04 2.71 2.77 1ah1A12 ASP 41 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 1ah1A12 SER 42 H -0.01 0.01 -0.09 -0.55 8.46 7.82 1ah1A12 SER 42 HA -0.01 0.07 0.45 -0.75 4.49 4.25 1ah1A12 SER 42 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 1ah1A12 SER 42 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1ah1A12 GLN 43 H -0.01 0.06 -0.16 -0.55 8.47 7.81 1ah1A12 GLN 43 HA -0.01 0.14 0.49 -0.75 4.36 4.23 1ah1A12 GLN 43 HB2 -0.01 0.13 -0.33 -0.04 2.15 1.91 1ah1A12 GLN 43 HB3 -0.01 -0.07 -0.17 -0.04 2.02 1.73 1ah1A12 GLN 43 HG2 -0.01 0.12 -0.07 -0.04 2.40 2.40 1ah1A12 GLN 43 HG3 -0.01 0.00 0.15 -0.04 2.39 2.49 1ah1A12 GLN 43 HE21 -0.00 0.09 0.00 -0.04 6.97 7.02 1ah1A12 GLN 43 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1ah1A12 VAL 44 H -0.01 0.19 0.17 -0.55 8.24 8.04 1ah1A12 VAL 44 HA -0.03 0.18 1.08 -0.75 4.13 4.60 1ah1A12 VAL 44 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1ah1A12 VAL 44 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.84 1ah1A12 VAL 44 HG23 -0.02 -0.06 -0.07 -0.04 0.95 0.75 1ah1A12 THR 45 H -0.03 0.45 0.29 -0.55 8.28 8.45 1ah1A12 THR 45 HA -0.00 0.14 0.90 -0.75 4.39 4.68 1ah1A12 THR 45 HB 0.00 0.01 0.12 -0.04 4.32 4.41 1ah1A12 THR 45 HG23 -0.00 0.01 -0.26 -0.04 1.22 0.92 1ah1A12 GLU 46 H 0.01 0.09 0.16 -0.55 8.60 8.32 1ah1A12 GLU 46 HA 0.03 0.05 0.60 -0.75 4.29 4.22 1ah1A12 GLU 46 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 1ah1A12 GLU 46 HB3 0.04 0.04 -0.02 -0.04 1.99 2.00 1ah1A12 GLU 46 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 1ah1A12 GLU 46 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 1ah1A12 VAL 47 H 0.07 0.33 0.32 -0.55 8.24 8.41 1ah1A12 VAL 47 HA 0.07 0.19 0.92 -0.75 4.13 4.55 1ah1A12 VAL 47 HB 0.12 0.14 0.13 -0.04 2.12 2.47 1ah1A12 VAL 47 HG13 0.16 -0.00 -0.07 -0.04 0.97 1.02 1ah1A12 VAL 47 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.74 1ah1A12 CYS 48 H 0.12 0.24 0.32 -0.55 8.50 8.64 1ah1A12 CYS 48 HA 0.16 0.21 0.88 -0.75 4.58 5.07 1ah1A12 CYS 48 HB2 0.12 -0.08 0.05 -0.04 2.97 3.02 1ah1A12 CYS 48 HB3 0.37 0.00 0.07 -0.04 2.97 3.38 1ah1A12 ALA 49 H 0.27 0.22 0.17 -0.55 8.40 8.52 1ah1A12 ALA 49 HA 0.25 0.13 0.60 -0.75 4.34 4.57 1ah1A12 ALA 49 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.33 1ah1A12 ALA 50 H 0.06 0.50 0.22 -0.55 8.40 8.64 1ah1A12 ALA 50 HA -0.21 0.03 0.46 -0.75 4.34 3.86 1ah1A12 ALA 50 HB3 -1.04 0.00 -0.33 -0.04 1.41 0.00 1ah1A12 THR 51 H -0.10 0.15 0.08 -0.55 8.28 7.87 1ah1A12 THR 51 HA 0.02 0.09 0.56 -0.75 4.39 4.31 1ah1A12 THR 51 HB -0.19 0.01 0.12 -0.04 4.32 4.23 1ah1A12 THR 51 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 1ah1A12 TYR 52 H 0.14 0.45 0.24 -0.55 8.29 8.56 1ah1A12 TYR 52 HA -0.02 -0.08 0.40 -0.75 4.56 4.11 1ah1A12 TYR 52 HB2 0.04 0.01 0.14 -0.04 3.06 3.20 1ah1A12 TYR 52 HB3 -0.01 0.02 0.16 -0.04 2.98 3.11 1ah1A12 TYR 52 HD2 0.04 -0.07 -0.34 -0.04 7.15 6.74 1ah1A12 TYR 52 HE2 0.03 -0.12 -0.04 -0.04 6.85 6.68 1ah1A12 MET 53 H -0.52 0.21 0.28 -0.55 8.47 7.89 1ah1A12 MET 53 HA -0.07 0.35 0.75 -0.75 4.52 4.79 1ah1A12 MET 53 HB2 -0.25 0.12 0.24 -0.04 2.15 2.23 1ah1A12 MET 53 HB3 -0.13 -0.15 0.10 -0.04 2.03 1.81 1ah1A12 MET 53 HG2 -0.19 0.18 -0.16 -0.04 2.63 2.42 1ah1A12 MET 53 HG3 -0.18 -0.02 -0.06 -0.04 2.56 2.26 1ah1A12 MET 53 HE3 -0.17 -0.01 -0.26 -0.04 2.10 1.62 1ah1A12 MET 54 H 0.05 0.18 0.32 -0.55 8.47 8.47 1ah1A12 MET 54 HA 0.31 0.10 0.35 -0.75 4.52 4.52 1ah1A12 MET 54 HB2 0.05 -0.15 0.06 -0.04 2.15 2.07 1ah1A12 MET 54 HB3 0.08 -0.02 0.03 -0.04 2.03 2.08 1ah1A12 MET 54 HG2 0.12 0.11 0.19 -0.04 2.63 3.02 1ah1A12 MET 54 HG3 0.08 0.10 -0.18 -0.04 2.56 2.52 1ah1A12 MET 54 HE3 0.22 -0.01 -0.17 -0.04 2.10 2.10 1ah1A12 GLY 55 H -0.04 -0.12 -0.47 -0.55 8.43 7.25 1ah1A12 GLY 55 HA2 -0.00 0.23 0.89 -0.51 4.01 4.61 1ah1A12 GLY 55 HA3 -0.02 -0.05 0.24 -0.51 4.01 3.66 1ah1A12 ASN 56 H -0.16 0.01 -0.07 -0.55 8.53 7.76 1ah1A12 ASN 56 HA -0.11 0.20 0.89 -0.75 4.76 4.99 1ah1A12 ASN 56 HB2 -0.15 -0.08 0.02 -0.04 2.88 2.63 1ah1A12 ASN 56 HB3 -0.12 0.05 0.04 -0.04 2.79 2.71 1ah1A12 ASN 56 HD21 -0.07 0.02 0.06 -0.04 7.03 7.00 1ah1A12 ASN 56 HD22 -0.05 -0.02 -0.07 -0.04 7.74 7.56 1ah1A12 GLU 57 H -0.13 0.16 0.16 -0.55 8.60 8.24 1ah1A12 GLU 57 HA -0.37 0.15 0.90 -0.75 4.29 4.21 1ah1A12 GLU 57 HB2 -0.09 0.03 0.00 -0.04 2.09 1.99 1ah1A12 GLU 57 HB3 -0.06 -0.04 0.13 -0.04 1.99 1.98 1ah1A12 GLU 57 HG2 0.02 0.13 -0.18 -0.04 2.34 2.27 1ah1A12 GLU 57 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1ah1A12 LEU 58 H -0.16 0.14 0.12 -0.55 8.37 7.91 1ah1A12 LEU 58 HA -0.15 0.10 0.69 -0.75 4.35 4.23 1ah1A12 LEU 58 HB2 -0.23 0.00 -0.12 -0.04 1.64 1.25 1ah1A12 LEU 58 HB3 -0.33 0.03 -0.03 -0.04 1.64 1.28 1ah1A12 LEU 58 HG -0.18 0.05 -0.11 -0.04 1.64 1.35 1ah1A12 LEU 58 HD13 -0.16 0.00 -0.04 -0.04 0.93 0.69 1ah1A12 LEU 58 HD23 -0.24 -0.00 -0.14 -0.04 0.89 0.47 1ah1A12 THR 59 H -0.16 0.12 0.19 -0.55 8.28 7.89 1ah1A12 THR 59 HA 0.07 0.20 0.78 -0.75 4.39 4.68 1ah1A12 THR 59 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1ah1A12 THR 59 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 1ah1A12 PHE 60 H 0.37 0.29 0.12 -0.55 8.34 8.56 1ah1A12 PHE 60 HA 0.01 0.16 0.69 -0.75 4.62 4.73 1ah1A12 PHE 60 HB2 0.01 0.41 0.21 -0.04 3.15 3.73 1ah1A12 PHE 60 HB3 0.02 -0.10 0.15 -0.04 3.06 3.08 1ah1A12 PHE 60 HD2 0.01 -0.12 -0.00 -0.04 7.28 7.13 1ah1A12 PHE 60 HE2 0.02 -0.00 -0.16 -0.04 7.38 7.20 1ah1A12 PHE 60 HZ 0.05 0.01 -0.14 -0.04 7.32 7.19 1ah1A12 LEU 61 H 0.03 0.10 -0.53 -0.55 8.37 7.42 1ah1A12 LEU 61 HA 0.06 0.06 0.38 -0.75 4.35 4.10 1ah1A12 LEU 61 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1ah1A12 LEU 61 HB3 0.00 0.01 0.04 -0.04 1.64 1.66 1ah1A12 LEU 61 HG 0.03 -0.02 0.09 -0.04 1.64 1.70 1ah1A12 LEU 61 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1ah1A12 LEU 61 HD23 0.01 0.01 -0.21 -0.04 0.89 0.65 1ah1A12 ASP 62 H 0.01 0.12 -0.22 -0.55 8.40 7.77 1ah1A12 ASP 62 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1ah1A12 ASP 62 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 1ah1A12 ASP 62 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.73 1ah1A12 ASP 63 H 0.08 0.20 -0.69 -0.55 8.40 7.44 1ah1A12 ASP 63 HA 0.05 0.15 0.86 -0.75 4.63 4.94 1ah1A12 ASP 63 HB2 0.09 0.10 0.15 -0.04 2.71 3.01 1ah1A12 ASP 63 HB3 0.09 -0.08 0.12 -0.04 2.70 2.79 1ah1A12 SER 64 H 0.06 0.46 -0.20 -0.55 8.46 8.24 1ah1A12 SER 64 HA 0.04 -0.11 0.43 -0.75 4.49 4.09 1ah1A12 SER 64 HB2 0.03 -0.02 -0.13 -0.04 3.95 3.80 1ah1A12 SER 64 HB3 0.04 0.25 -0.01 -0.04 3.93 4.17 1ah1A12 ILE 67 H 0.04 0.00 0.10 -0.55 8.25 7.84 1ah1A12 ILE 67 HA 0.02 -0.04 0.30 -0.75 4.18 3.70 1ah1A12 ILE 67 HB 0.02 0.28 0.14 -0.04 1.89 2.29 1ah1A12 ILE 67 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 1ah1A12 ILE 67 HG13 0.03 -0.11 -0.33 -0.04 1.21 0.76 1ah1A12 ILE 67 HG23 -0.01 0.01 0.22 -0.04 0.93 1.11 1ah1A12 ILE 67 HD13 0.02 0.09 0.06 -0.04 0.88 1.00 1ah1A12 CYS 68 H -0.02 0.05 0.22 -0.55 8.50 8.20 1ah1A12 CYS 68 HA -0.14 0.03 0.34 -0.75 4.58 4.06 1ah1A12 CYS 68 HB2 0.08 0.24 -0.40 -0.04 2.97 2.84 1ah1A12 CYS 68 HB3 -0.23 -0.13 0.10 -0.04 2.97 2.68 1ah1A12 THR 69 H -0.12 0.37 0.16 -0.55 8.28 8.14 1ah1A12 THR 69 HA -0.13 0.15 0.87 -0.75 4.39 4.52 1ah1A12 THR 69 HB 0.01 0.05 -0.25 -0.04 4.32 4.08 1ah1A12 THR 69 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.11 1ah1A12 GLY 70 H -0.06 0.23 0.13 -0.55 8.43 8.19 1ah1A12 GLY 70 HA2 -0.07 0.02 0.34 -0.51 4.01 3.78 1ah1A12 GLY 70 HA3 -0.14 0.06 0.50 -0.51 4.01 3.92 1ah1A12 THR 71 H -0.09 0.43 0.28 -0.55 8.28 8.35 1ah1A12 THR 71 HA 0.05 0.18 0.91 -0.75 4.39 4.78 1ah1A12 THR 71 HB -0.04 -0.03 0.03 -0.04 4.32 4.23 1ah1A12 THR 71 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1ah1A12 SER 72 H 0.06 0.22 0.10 -0.55 8.46 8.29 1ah1A12 SER 72 HA -0.12 0.02 0.74 -0.75 4.49 4.37 1ah1A12 SER 72 HB2 0.07 -0.04 -0.06 -0.04 3.95 3.88 1ah1A12 SER 72 HB3 -0.50 0.06 -0.02 -0.04 3.93 3.42 1ah1A12 SER 73 H -0.12 0.68 0.25 -0.55 8.46 8.72 1ah1A12 SER 73 HA -0.18 0.15 0.62 -0.75 4.49 4.32 1ah1A12 SER 73 HB2 -0.03 -0.04 -0.05 -0.04 3.95 3.78 1ah1A12 SER 73 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.91 1ah1A12 GLY 74 H -0.03 0.16 0.12 -0.55 8.43 8.14 1ah1A12 GLY 74 HA2 -0.03 0.05 0.36 -0.51 4.01 3.88 1ah1A12 GLY 74 HA3 -0.06 -0.03 0.46 -0.51 4.01 3.87 1ah1A12 ASN 75 H -0.16 0.10 0.24 -0.55 8.53 8.16 1ah1A12 ASN 75 HA -1.16 0.20 0.74 -0.75 4.76 3.78 1ah1A12 ASN 75 HB2 -0.24 -0.06 0.15 -0.04 2.88 2.70 1ah1A12 ASN 75 HB3 -0.47 0.31 0.34 -0.04 2.79 2.93 1ah1A12 ASN 75 HD21 -0.65 0.09 -0.09 -0.04 7.03 6.34 1ah1A12 ASN 75 HD22 -0.14 -0.01 -0.07 -0.04 7.74 7.48 1ah1A12 GLN 76 H -0.11 0.51 -0.01 -0.55 8.47 8.31 1ah1A12 GLN 76 HA -0.01 0.14 0.83 -0.75 4.36 4.56 1ah1A12 GLN 76 HB2 -0.05 0.02 0.12 -0.04 2.15 2.20 1ah1A12 GLN 76 HB3 -0.03 -0.00 -0.12 -0.04 2.02 1.82 1ah1A12 GLN 76 HG2 -0.04 0.06 -0.10 -0.04 2.40 2.27 1ah1A12 GLN 76 HG3 -0.09 -0.12 -0.32 -0.04 2.39 1.82 1ah1A12 GLN 76 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.84 1ah1A12 GLN 76 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 1ah1A12 VAL 77 H 0.07 0.47 -0.05 -0.55 8.24 8.19 1ah1A12 VAL 77 HA -0.06 0.03 0.98 -0.75 4.13 4.32 1ah1A12 VAL 77 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1ah1A12 VAL 77 HG13 0.12 0.03 -0.24 -0.04 0.97 0.84 1ah1A12 VAL 77 HG23 0.01 -0.00 0.12 -0.04 0.95 1.04 1ah1A12 ASN 78 H -0.10 0.47 0.22 -0.55 8.53 8.58 1ah1A12 ASN 78 HA -0.25 0.31 1.01 -0.75 4.76 5.07 1ah1A12 ASN 78 HB2 -0.09 -0.04 -0.12 -0.04 2.88 2.58 1ah1A12 ASN 78 HB3 -0.10 -0.13 0.18 -0.04 2.79 2.70 1ah1A12 ASN 78 HD21 -0.06 0.00 -0.17 -0.04 7.03 6.76 1ah1A12 ASN 78 HD22 -0.06 0.00 -0.14 -0.04 7.74 7.50 1ah1A12 LEU 79 H -0.74 0.44 0.29 -0.55 8.37 7.82 1ah1A12 LEU 79 HA -0.34 0.11 0.70 -0.75 4.35 4.06 1ah1A12 LEU 79 HB2 -1.03 -0.01 0.10 -0.04 1.64 0.66 1ah1A12 LEU 79 HB3 -0.34 0.01 -0.10 -0.04 1.64 1.18 1ah1A12 LEU 79 HG -0.28 -0.02 -0.33 -0.04 1.64 0.97 1ah1A12 LEU 79 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1ah1A12 LEU 79 HD23 -0.31 0.02 -0.19 -0.04 0.89 0.36 1ah1A12 THR 80 H -0.24 0.29 0.01 -0.55 8.28 7.80 1ah1A12 THR 80 HA -0.12 0.33 1.16 -0.75 4.39 5.00 1ah1A12 THR 80 HB -0.10 0.29 0.24 -0.04 4.32 4.71 1ah1A12 THR 80 HG23 -0.05 -0.01 -0.28 -0.04 1.22 0.84 1ah1A12 ILE 81 H -0.06 0.77 0.36 -0.55 8.25 8.76 1ah1A12 ILE 81 HA -0.07 0.02 0.93 -0.75 4.18 4.31 1ah1A12 ILE 81 HB -0.11 -0.04 0.15 -0.04 1.89 1.85 1ah1A12 ILE 81 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.27 1ah1A12 ILE 81 HG13 -0.11 -0.06 -0.36 -0.04 1.21 0.64 1ah1A12 ILE 81 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.64 1ah1A12 ILE 81 HD13 -0.54 0.00 -0.10 -0.04 0.88 0.21 1ah1A12 GLN 82 H -0.03 0.12 0.18 -0.55 8.47 8.20 1ah1A12 GLN 82 HA -0.01 0.32 0.97 -0.75 4.36 4.89 1ah1A12 GLN 82 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.21 1ah1A12 GLN 82 HB3 -0.01 0.04 0.00 -0.04 2.02 2.02 1ah1A12 GLN 82 HG2 -0.02 0.06 -0.20 -0.04 2.40 2.20 1ah1A12 GLN 82 HG3 -0.03 -0.07 -0.37 -0.04 2.39 1.88 1ah1A12 GLN 82 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.84 1ah1A12 GLN 82 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1ah1A12 GLY 83 H -0.00 0.44 0.29 -0.55 8.43 8.61 1ah1A12 GLY 83 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1ah1A12 GLY 83 HA3 0.01 0.16 0.90 -0.51 4.01 4.57 1ah1A12 LEU 84 H 0.01 0.11 0.24 -0.55 8.37 8.17 1ah1A12 LEU 84 HA 0.03 0.13 0.73 -0.75 4.35 4.49 1ah1A12 LEU 84 HB2 0.01 -0.08 0.11 -0.04 1.64 1.63 1ah1A12 LEU 84 HB3 0.03 0.07 -0.11 -0.04 1.64 1.59 1ah1A12 LEU 84 HG -0.01 -0.04 -0.33 -0.04 1.64 1.21 1ah1A12 LEU 84 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 1ah1A12 LEU 84 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 1ah1A12 ARG 85 H 0.04 0.14 0.14 -0.55 8.46 8.23 1ah1A12 ARG 85 HA 0.02 0.21 0.74 -0.75 4.34 4.57 1ah1A12 ARG 85 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 1ah1A12 ARG 85 HB3 0.02 -0.10 0.16 -0.04 1.80 1.84 1ah1A12 ARG 85 HG2 0.02 0.02 -0.35 -0.04 1.67 1.33 1ah1A12 ARG 85 HG3 0.02 0.06 -0.03 -0.04 1.67 1.68 1ah1A12 ARG 85 HD2 0.02 -0.07 0.05 -0.04 3.22 3.18 1ah1A12 ARG 85 HD3 0.02 0.06 -0.06 -0.04 3.22 3.20 1ah1A12 ALA 86 H 0.02 0.17 0.16 -0.55 8.40 8.20 1ah1A12 ALA 86 HA 0.03 0.09 0.40 -0.75 4.34 4.11 1ah1A12 ALA 86 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1ah1A12 MET 87 H 0.03 0.01 -0.07 -0.55 8.47 7.89 1ah1A12 MET 87 HA 0.02 0.10 0.38 -0.75 4.52 4.28 1ah1A12 MET 87 HB2 0.03 -0.10 0.08 -0.04 2.15 2.11 1ah1A12 MET 87 HB3 0.02 0.08 -0.00 -0.04 2.03 2.09 1ah1A12 MET 87 HG2 0.01 0.06 0.05 -0.04 2.63 2.71 1ah1A12 MET 87 HG3 0.02 -0.10 0.08 -0.04 2.56 2.51 1ah1A12 MET 87 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1ah1A12 ASP 88 H 0.05 -0.12 -0.40 -0.55 8.40 7.38 1ah1A12 ASP 88 HA 0.08 0.04 0.31 -0.75 4.63 4.31 1ah1A12 ASP 88 HB2 0.07 0.11 0.11 -0.04 2.71 2.96 1ah1A12 ASP 88 HB3 0.12 0.05 0.01 -0.04 2.70 2.85 1ah1A12 THR 89 H 0.08 0.19 -0.56 -0.55 8.28 7.44 1ah1A12 THR 89 HA 0.15 -0.02 0.36 -0.75 4.39 4.13 1ah1A12 THR 89 HB 0.08 0.05 0.14 -0.04 4.32 4.55 1ah1A12 THR 89 HG23 0.19 -0.06 0.16 -0.04 1.22 1.47 1ah1A12 GLY 90 H 0.15 0.22 0.36 -0.55 8.43 8.61 1ah1A12 GLY 90 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1ah1A12 GLY 90 HA3 -0.04 0.19 0.65 -0.51 4.01 4.30 1ah1A12 LEU 91 H -0.12 0.19 0.23 -0.55 8.37 8.11 1ah1A12 LEU 91 HA -0.07 0.13 0.54 -0.75 4.35 4.19 1ah1A12 LEU 91 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.56 1ah1A12 LEU 91 HB3 -0.12 -0.09 0.11 -0.04 1.64 1.49 1ah1A12 LEU 91 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 1ah1A12 LEU 91 HD13 -0.07 0.03 -0.40 -0.04 0.93 0.45 1ah1A12 LEU 91 HD23 -0.06 0.03 -0.39 -0.04 0.89 0.42 1ah1A12 TYR 92 H -0.02 0.50 0.26 -0.55 8.29 8.48 1ah1A12 TYR 92 HA -0.03 0.47 1.06 -0.75 4.56 5.31 1ah1A12 TYR 92 HB2 -0.28 0.07 0.16 -0.04 3.06 2.97 1ah1A12 TYR 92 HB3 -0.02 -0.06 -0.01 -0.04 2.98 2.86 1ah1A12 TYR 92 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 1ah1A12 TYR 92 HE2 0.01 0.01 -0.10 -0.04 6.85 6.72 1ah1A12 ILE 93 H 0.06 0.39 0.30 -0.55 8.25 8.46 1ah1A12 ILE 93 HA 0.04 0.07 0.73 -0.75 4.18 4.28 1ah1A12 ILE 93 HB 0.04 -0.19 0.14 -0.04 1.89 1.83 1ah1A12 ILE 93 HG12 0.00 0.04 -0.09 -0.04 1.49 1.41 1ah1A12 ILE 93 HG13 -0.00 0.14 -0.16 -0.04 1.21 1.14 1ah1A12 ILE 93 HG23 0.04 0.04 -0.21 -0.04 0.93 0.77 1ah1A12 ILE 93 HD13 -0.04 -0.01 -0.24 -0.04 0.88 0.55 1ah1A12 CYS 94 H 0.11 0.12 0.13 -0.55 8.50 8.30 1ah1A12 CYS 94 HA 0.16 0.12 0.73 -0.75 4.58 4.84 1ah1A12 CYS 94 HB2 0.15 0.09 0.08 -0.04 2.97 3.24 1ah1A12 CYS 94 HB3 0.33 -0.02 0.08 -0.04 2.97 3.32 1ah1A12 LYS 95 H 0.08 0.29 0.37 -0.55 8.42 8.60 1ah1A12 LYS 95 HA 0.05 0.03 1.02 -0.75 4.32 4.67 1ah1A12 LYS 95 HB2 0.06 -0.19 0.33 -0.04 1.87 2.02 1ah1A12 LYS 95 HB3 0.05 0.00 -0.00 -0.04 1.79 1.80 1ah1A12 LYS 95 HG2 0.06 0.01 -0.48 -0.04 1.46 1.00 1ah1A12 LYS 95 HG3 0.06 0.12 -0.22 -0.04 1.46 1.38 1ah1A12 LYS 95 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.59 1ah1A12 LYS 95 HD3 0.04 0.02 -0.15 -0.04 1.68 1.56 1ah1A12 LYS 95 HE2 0.05 -0.02 -0.23 -0.04 2.99 2.76 1ah1A12 LYS 95 HE3 0.05 -0.03 -0.15 -0.04 2.99 2.82 1ah1A12 VAL 96 H 0.03 0.31 0.21 -0.55 8.24 8.24 1ah1A12 VAL 96 HA -0.12 0.17 0.81 -0.75 4.13 4.23 1ah1A12 VAL 96 HB -0.02 0.11 0.20 -0.04 2.12 2.37 1ah1A12 VAL 96 HG13 -0.77 -0.02 -0.14 -0.04 0.97 0.01 1ah1A12 VAL 96 HG23 -0.00 0.06 -0.41 -0.04 0.95 0.55 1ah1A12 GLU 97 H -0.04 0.95 0.19 -0.55 8.60 9.16 1ah1A12 GLU 97 HA 0.18 0.14 0.86 -0.75 4.29 4.71 1ah1A12 GLU 97 HB2 0.00 -0.01 -0.02 -0.04 2.09 2.02 1ah1A12 GLU 97 HB3 0.15 -0.00 -0.18 -0.04 1.99 1.91 1ah1A12 GLU 97 HG2 0.08 -0.10 -0.53 -0.04 2.34 1.76 1ah1A12 GLU 97 HG3 0.18 -0.01 -0.21 -0.04 2.34 2.26 1ah1A12 LEU 98 H 0.24 0.20 -0.03 -0.55 8.37 8.22 1ah1A12 LEU 98 HA -0.03 0.12 0.76 -0.75 4.35 4.45 1ah1A12 LEU 98 HB2 -0.08 -0.08 0.27 -0.04 1.64 1.71 1ah1A12 LEU 98 HB3 -0.07 0.08 0.17 -0.04 1.64 1.78 1ah1A12 LEU 98 HG -0.05 -0.02 0.01 -0.04 1.64 1.55 1ah1A12 LEU 98 HD13 -0.20 0.03 0.08 -0.04 0.93 0.80 1ah1A12 LEU 98 HD23 -0.04 0.01 -0.23 -0.04 0.89 0.59 1ah1A12 MET 99 H -0.15 0.21 -0.06 -0.55 8.47 7.93 1ah1A12 MET 99 HA -1.06 0.14 0.38 -0.75 4.52 3.23 1ah1A12 MET 99 HB2 -0.26 -0.09 0.04 -0.04 2.15 1.80 1ah1A12 MET 99 HB3 -0.49 0.04 -0.05 -0.04 2.03 1.49 1ah1A12 MET 99 HG2 -0.87 0.01 -0.23 -0.04 2.63 1.50 1ah1A12 MET 99 HG3 -0.24 0.04 -0.12 -0.04 2.56 2.21 1ah1A12 MET 99 HE3 -0.17 0.01 -0.10 -0.04 2.10 1.80 1ah1A12 TYR 100 H 0.15 -0.04 -0.08 -0.55 8.29 7.77 1ah1A12 TYR 100 HA -0.08 0.09 0.45 -0.75 4.56 4.26 1ah1A12 TYR 100 HB2 -0.06 -0.03 0.11 -0.04 3.06 3.04 1ah1A12 TYR 100 HB3 -0.04 -0.01 -0.01 -0.04 2.98 2.88 1ah1A12 TYR 100 HD2 -0.07 -0.03 0.00 -0.04 7.15 7.01 1ah1A12 TYR 100 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.71 1ah1A12 PRO 101 HA 0.06 0.08 0.51 -0.51 4.44 4.59 1ah1A12 PRO 101 HB2 0.04 0.11 -0.07 -0.04 2.28 2.32 1ah1A12 PRO 101 HB3 0.05 -0.07 0.09 -0.04 2.02 2.04 1ah1A12 PRO 101 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 1ah1A12 PRO 101 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 1ah1A12 PRO 101 HD2 0.01 -0.12 -0.36 -0.04 3.68 3.17 1ah1A12 PRO 101 HD3 0.11 0.01 0.11 -0.04 3.65 3.84 1ah1A12 PRO 102 HA 0.13 0.11 0.36 -0.51 4.44 4.53 1ah1A12 PRO 102 HB2 0.08 0.05 0.09 -0.04 2.28 2.46 1ah1A12 PRO 102 HB3 0.06 0.08 0.07 -0.04 2.02 2.19 1ah1A12 PRO 102 HG2 0.07 0.01 0.12 -0.04 2.03 2.18 1ah1A12 PRO 102 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 1ah1A12 PRO 102 HD2 0.06 0.00 0.26 -0.04 3.68 3.96 1ah1A12 PRO 102 HD3 0.05 0.30 0.29 -0.04 3.65 4.24 1ah1A12 PRO 103 HA 0.15 -0.11 0.51 -0.51 4.44 4.48 1ah1A12 PRO 103 HB2 0.11 0.08 0.20 -0.04 2.28 2.63 1ah1A12 PRO 103 HB3 0.09 -0.01 0.09 -0.04 2.02 2.15 1ah1A12 PRO 103 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 1ah1A12 PRO 103 HG3 0.08 -0.01 -0.01 -0.04 2.03 2.05 1ah1A12 PRO 103 HD2 0.28 0.23 0.10 -0.04 3.68 4.24 1ah1A12 PRO 103 HD3 0.15 0.05 0.12 -0.04 3.65 3.93 1ah1A12 TYR 104 H 0.18 0.44 0.22 -0.55 8.29 8.57 1ah1A12 TYR 104 HA -0.20 0.19 0.46 -0.75 4.56 4.25 1ah1A12 TYR 104 HB2 -0.03 0.04 -0.07 -0.04 3.06 2.95 1ah1A12 TYR 104 HB3 0.02 0.15 0.28 -0.04 2.98 3.39 1ah1A12 TYR 104 HD2 -0.09 -0.00 0.00 -0.04 7.15 7.02 1ah1A12 TYR 104 HE2 -0.04 -0.14 -0.11 -0.04 6.85 6.52 1ah1A12 TYR 105 H -0.35 0.11 0.03 -0.55 8.29 7.53 1ah1A12 TYR 105 HA -0.30 0.06 0.53 -0.75 4.56 4.10 1ah1A12 TYR 105 HB2 -0.04 0.00 0.02 -0.04 3.06 3.00 1ah1A12 TYR 105 HB3 -0.06 0.12 -0.03 -0.04 2.98 2.97 1ah1A12 TYR 105 HD2 0.03 0.09 -0.34 -0.04 7.15 6.89 1ah1A12 TYR 105 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1ah1A12 LEU 106 H -0.20 0.16 0.12 -0.55 8.37 7.90 1ah1A12 LEU 106 HA 0.07 0.19 0.63 -0.75 4.35 4.49 1ah1A12 LEU 106 HB2 0.04 -0.30 -0.27 -0.04 1.64 1.07 1ah1A12 LEU 106 HB3 0.07 0.27 0.34 -0.04 1.64 2.27 1ah1A12 LEU 106 HG 0.11 -0.00 0.25 -0.04 1.64 1.95 1ah1A12 LEU 106 HD13 0.06 -0.02 0.26 -0.04 0.93 1.19 1ah1A12 LEU 106 HD23 -0.03 -0.07 -0.21 -0.04 0.89 0.53 1ah1A12 GLY 108 H 0.06 0.34 0.33 -0.55 8.43 8.61 1ah1A12 GLY 108 HA2 0.02 0.06 0.65 -0.51 4.01 4.23 1ah1A12 GLY 108 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 1ah1A12 ILE 109 H 0.03 0.17 0.17 -0.55 8.25 8.08 1ah1A12 ILE 109 HA 0.05 -0.00 1.00 -0.75 4.18 4.47 1ah1A12 ILE 109 HB 0.03 0.00 -0.01 -0.04 1.89 1.87 1ah1A12 ILE 109 HG12 0.04 -0.06 -0.29 -0.04 1.49 1.14 1ah1A12 ILE 109 HG13 0.04 0.02 -0.11 -0.04 1.21 1.12 1ah1A12 ILE 109 HG23 0.04 0.06 -0.04 -0.04 0.93 0.94 1ah1A12 ILE 109 HD13 0.05 0.05 -0.13 -0.04 0.88 0.81 1ah1A12 GLY 110 H 0.06 0.71 0.40 -0.55 8.43 9.05 1ah1A12 GLY 110 HA2 0.05 0.10 0.70 -0.51 4.01 4.36 1ah1A12 GLY 110 HA3 0.07 -0.02 0.37 -0.51 4.01 3.91 1ah1A12 ASN 111 H 0.03 0.16 0.13 -0.55 8.53 8.30 1ah1A12 ASN 111 HA 0.01 0.05 0.35 -0.75 4.76 4.41 1ah1A12 ASN 111 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 1ah1A12 ASN 111 HB3 0.00 0.07 0.09 -0.04 2.79 2.91 1ah1A12 ASN 111 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1ah1A12 ASN 111 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 1ah1A12 GLY 112 H 0.01 -0.02 -0.20 -0.55 8.43 7.67 1ah1A12 GLY 112 HA2 -0.01 0.02 0.50 -0.51 4.01 4.01 1ah1A12 GLY 112 HA3 -0.03 0.16 0.71 -0.51 4.01 4.34 1ah1A12 THR 113 H -0.15 0.66 0.35 -0.55 8.28 8.60 1ah1A12 THR 113 HA -0.15 0.30 0.77 -0.75 4.39 4.55 1ah1A12 THR 113 HB -0.65 -0.06 0.00 -0.04 4.32 3.57 1ah1A12 THR 113 HG23 -0.28 -0.04 -0.57 -0.04 1.22 0.28 1ah1A12 GLN 114 H -0.20 0.59 0.22 -0.55 8.47 8.53 1ah1A12 GLN 114 HA -0.08 0.31 0.87 -0.75 4.36 4.71 1ah1A12 GLN 114 HB2 -0.11 -0.00 0.04 -0.04 2.15 2.04 1ah1A12 GLN 114 HB3 -0.36 -0.06 0.20 -0.04 2.02 1.76 1ah1A12 GLN 114 HG2 -0.15 -0.03 -0.22 -0.04 2.40 1.95 1ah1A12 GLN 114 HG3 -0.01 0.18 -0.04 -0.04 2.39 2.47 1ah1A12 GLN 114 HE21 0.10 0.03 -0.08 -0.04 6.97 6.98 1ah1A12 GLN 114 HE22 0.09 -0.02 -0.05 -0.04 7.69 7.66 1ah1A12 ILE 115 H 0.04 0.56 0.38 -0.55 8.25 8.68 1ah1A12 ILE 115 HA -0.17 0.12 0.82 -0.75 4.18 4.19 1ah1A12 ILE 115 HB 0.07 0.01 0.14 -0.04 1.89 2.06 1ah1A12 ILE 115 HG12 -0.23 -0.04 -0.19 -0.04 1.49 0.98 1ah1A12 ILE 115 HG13 -0.17 0.08 -0.14 -0.04 1.21 0.94 1ah1A12 ILE 115 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1ah1A12 ILE 115 HD13 -0.64 -0.00 -0.11 -0.04 0.88 0.09 1ah1A12 TYR 116 H 0.00 0.87 0.48 -0.55 8.29 9.09 1ah1A12 TYR 116 HA 0.01 0.10 0.84 -0.75 4.56 4.76 1ah1A12 TYR 116 HB2 -0.00 0.03 0.19 -0.04 3.06 3.24 1ah1A12 TYR 116 HB3 0.00 0.09 0.05 -0.04 2.98 3.08 1ah1A12 TYR 116 HD2 0.00 0.04 -0.11 -0.04 7.15 7.03 1ah1A12 TYR 116 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.72 1ah1A12 VAL 117 H 0.11 0.11 0.16 -0.55 8.24 8.07 1ah1A12 VAL 117 HA 0.06 0.08 0.52 -0.75 4.13 4.03 1ah1A12 VAL 117 HB 0.02 0.00 0.03 -0.04 2.12 2.14 1ah1A12 VAL 117 HG13 0.02 0.04 -0.01 -0.04 0.97 0.98 1ah1A12 VAL 117 HG23 0.05 0.00 -0.17 -0.04 0.95 0.80 1ah1A12 ILE 118 H 0.03 0.10 0.11 -0.55 8.25 7.94 1ah1A12 ILE 118 HA 0.02 0.15 0.76 -0.75 4.18 4.36 1ah1A12 ILE 118 HB 0.02 -0.08 0.05 -0.04 1.89 1.84 1ah1A12 ILE 118 HG12 0.03 -0.15 -0.13 -0.04 1.49 1.20 1ah1A12 ILE 118 HG13 0.02 0.01 -0.13 -0.04 1.21 1.07 1ah1A12 ILE 118 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1ah1A12 ILE 118 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 1ah1A12 ASP 119 H 0.00 0.19 0.14 -0.55 8.40 8.18 1ah1A12 ASP 119 HA -0.00 0.16 0.85 -0.75 4.63 4.89 1ah1A12 ASP 119 HB2 -0.02 -0.03 -0.10 -0.04 2.71 2.52 1ah1A12 ASP 119 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 1ah1A12 PRO 120 HA 0.00 -0.00 0.39 -0.51 4.44 4.32 1ah1A12 PRO 120 HB2 -0.00 0.12 -0.00 -0.04 2.28 2.36 1ah1A12 PRO 120 HB3 0.00 -0.01 0.11 -0.04 2.02 2.07 1ah1A12 PRO 120 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 1ah1A12 PRO 120 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1ah1A12 PRO 120 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 1ah1A12 PRO 120 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 1ah1A12 GLU 121 H 0.00 0.03 0.18 -0.55 8.60 8.26 1ah1A12 GLU 121 HA -0.00 0.14 0.45 -0.75 4.29 4.13 1ah1A12 GLU 121 HB2 0.00 -0.03 0.16 -0.04 2.09 2.18 1ah1A12 GLU 121 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1ah1A12 GLU 121 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 1ah1A12 GLU 121 HG3 0.00 -0.03 0.13 -0.04 2.34 2.40 1ah1A12 PRO 122 HA -0.00 0.10 0.43 -0.51 4.44 4.46 1ah1A12 PRO 122 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 1ah1A12 PRO 122 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1ah1A12 PRO 122 HG2 -0.00 0.13 -0.02 -0.04 2.03 2.10 1ah1A12 PRO 122 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 1ah1A12 PRO 122 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1ah1A12 PRO 122 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 1ah1A12 CYS 123 H -0.00 -0.05 -0.54 -0.55 8.50 7.36 1ah1A12 CYS 123 HA -0.00 0.02 0.27 -0.75 4.58 4.11 1ah1A12 CYS 123 HB2 -0.00 0.04 -0.48 -0.04 2.97 2.48 1ah1A12 CYS 123 HB3 -0.00 -0.10 0.23 -0.04 2.97 3.06 1ah1A12 PRO 124 HA -0.00 0.15 0.41 -0.51 4.44 4.48 1ah1A12 PRO 124 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 1ah1A12 PRO 124 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1ah1A12 PRO 124 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 1ah1A12 PRO 124 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1ah1A12 PRO 124 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 1ah1A12 PRO 124 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 1ah1A12 ASP 125 H -0.00 0.07 -0.45 -0.55 8.40 7.47 1ah1A12 ASP 125 HA -0.00 0.02 0.35 -0.75 4.63 4.25 1ah1A12 ASP 125 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.72 1ah1A12 ASP 125 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 1ah1A12 SER 126 H -0.00 0.24 -0.61 -0.55 8.46 7.54 1ah1A12 SER 126 HA -0.00 0.11 0.82 -0.75 4.49 4.66 1ah1A12 SER 126 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 1ah1A12 SER 126 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 1ah1A12 ASP 127 H -0.00 0.07 0.11 -0.55 8.40 8.03 1ah1A12 ASP 127 HA -0.00 0.06 0.43 -0.75 4.63 4.37 1ah1A12 ASP 127 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 1ah1A12 ASP 127 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.69 1ah1A12 GLN 128 H -0.00 0.17 0.17 -0.55 8.47 8.25 1ah1A12 GLN 128 HA -0.00 0.15 0.85 -0.75 4.36 4.60 1ah1A12 GLN 128 HB2 0.00 0.00 0.07 -0.04 2.15 2.18 1ah1A12 GLN 128 HB3 0.00 -0.04 0.03 -0.04 2.02 1.96 1ah1A12 GLN 128 HG2 -0.00 -0.00 -0.14 -0.04 2.40 2.22 1ah1A12 GLN 128 HG3 -0.00 0.20 -0.30 -0.04 2.39 2.25 1ah1A12 GLN 128 HE21 -0.00 0.19 -0.03 -0.04 6.97 7.09 1ah1A12 GLN 128 HE22 0.00 -0.09 -0.08 -0.04 7.69 7.48 1ah1A12 GLU 129 H 0.00 0.12 0.12 -0.55 8.60 8.30 1ah1A12 GLU 129 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 1ah1A12 GLU 129 HB2 0.00 0.23 -0.17 -0.04 2.09 2.12 1ah1A12 GLU 129 HB3 0.00 -0.02 0.17 -0.04 1.99 2.10 1ah1A12 GLU 129 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1ah1A12 GLU 129 HG3 0.00 -0.08 -0.12 -0.04 2.34 2.10 1ah1A12 PRO 130 HA 0.00 0.14 0.30 -0.51 4.44 4.37 1ah1A12 PRO 130 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.20 1ah1A12 PRO 130 HB3 -0.00 0.03 -0.05 -0.04 2.02 1.96 1ah1A12 PRO 130 HG2 -0.00 0.02 -0.04 -0.04 2.03 1.96 1ah1A12 PRO 130 HG3 -0.00 0.09 -0.05 -0.04 2.03 2.03 1ah1A12 PRO 130 HD2 0.00 0.03 0.11 -0.04 3.68 3.78 1ah1A12 PRO 130 HD3 -0.00 0.12 -0.26 -0.04 3.65 3.47 1ah1A12 LYS 131 H 0.00 0.03 -0.45 -0.55 8.42 7.45 1ah1A12 LYS 131 HA 0.00 0.10 0.22 -0.75 4.32 3.89 1ah1A12 LYS 131 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 1ah1A12 LYS 131 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1ah1A12 LYS 131 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 1ah1A12 LYS 131 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.32 1ah1A12 LYS 131 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1ah1A12 LYS 131 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1ah1A12 LYS 131 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1ah1A12 LYS 131 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96