============================================================================= 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. PHE 13 1.000 -4.341 5.407 6.922 -99.200 -91.000 TRP 23 1.040 2.000 -8.881 0.771 -99.200 -91.000 TRP6 23 1.020 0.385 -8.698 -0.939 -99.200 -91.000 TYR 29 0.840 5.859 0.369 5.393 -99.200 -91.000 TYR 30 0.840 5.421 -3.583 -2.331 -99.200 -91.000 HIS 37 0.900 -10.969 0.918 10.999 -99.200 -91.000 TYR 44 0.840 -7.799 1.535 9.021 -99.200 -91.000 TYR 48 0.840 -1.517 -4.607 -1.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2digA12 GLY 1 HA2 -0.01 -0.00 0.13 -0.51 4.01 3.61 2digA12 GLY 1 HA3 -0.01 -0.06 0.13 -0.51 4.01 3.56 2digA12 SER 2 H -0.01 0.31 -0.06 -0.55 8.46 8.14 2digA12 SER 2 HA -0.01 0.02 0.52 -0.75 4.49 4.27 2digA12 SER 2 HB2 -0.01 0.14 -0.29 -0.04 3.95 3.75 2digA12 SER 2 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.89 2digA12 SER 3 H -0.01 0.15 0.07 -0.55 8.46 8.13 2digA12 SER 3 HA -0.01 -0.00 0.32 -0.75 4.49 4.05 2digA12 SER 3 HB2 -0.01 0.19 -0.06 -0.04 3.95 4.02 2digA12 SER 3 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 2digA12 GLY 4 H -0.01 -0.03 -0.39 -0.55 8.43 7.46 2digA12 GLY 4 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.74 2digA12 GLY 4 HA3 -0.02 0.24 0.71 -0.51 4.01 4.43 2digA12 SER 5 H -0.02 0.19 0.09 -0.55 8.46 8.18 2digA12 SER 5 HA -0.02 0.19 0.88 -0.75 4.49 4.79 2digA12 SER 5 HB2 -0.01 -0.02 -0.16 -0.04 3.95 3.71 2digA12 SER 5 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2digA12 SER 6 H -0.02 0.15 0.08 -0.55 8.46 8.12 2digA12 SER 6 HA -0.02 0.01 0.32 -0.75 4.49 4.04 2digA12 SER 6 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2digA12 SER 6 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.91 2digA12 GLY 7 H -0.02 0.03 0.27 -0.55 8.43 8.17 2digA12 GLY 7 HA2 -0.01 0.19 0.94 -0.51 4.01 4.62 2digA12 GLY 7 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 2digA12 MET 8 H -0.01 0.04 0.17 -0.55 8.47 8.13 2digA12 MET 8 HA -0.00 0.23 0.85 -0.75 4.52 4.85 2digA12 MET 8 HB2 -0.00 0.00 0.11 -0.04 2.15 2.22 2digA12 MET 8 HB3 0.00 -0.13 0.06 -0.04 2.03 1.92 2digA12 MET 8 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2digA12 MET 8 HG3 0.00 0.06 0.05 -0.04 2.56 2.63 2digA12 MET 8 HE3 -0.00 0.04 -0.08 -0.04 2.10 2.02 2digA12 PRO 9 HA 0.01 0.11 0.34 -0.51 4.44 4.38 2digA12 PRO 9 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.20 2digA12 PRO 9 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2digA12 PRO 9 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 2digA12 PRO 9 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 2digA12 PRO 9 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2digA12 PRO 9 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 2digA12 SER 10 H 0.01 0.01 -0.22 -0.55 8.46 7.71 2digA12 SER 10 HA 0.02 -0.07 0.29 -0.75 4.49 3.99 2digA12 SER 10 HB2 0.01 0.03 -0.04 -0.04 3.95 3.91 2digA12 SER 10 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.85 2digA12 ARG 11 H 0.04 -0.02 0.07 -0.55 8.46 8.00 2digA12 ARG 11 HA -0.00 0.10 0.27 -0.75 4.34 3.95 2digA12 ARG 11 HB2 -0.07 -0.07 0.06 -0.04 1.90 1.78 2digA12 ARG 11 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.79 2digA12 ARG 11 HG2 0.21 -0.05 -0.44 -0.04 1.67 1.35 2digA12 ARG 11 HG3 0.30 -0.02 -0.15 -0.04 1.67 1.76 2digA12 ARG 11 HD2 0.07 -0.19 -0.08 -0.04 3.22 2.98 2digA12 ARG 11 HD3 0.12 0.17 -0.18 -0.04 3.22 3.28 2digA12 LYS 12 H -0.04 0.08 0.08 -0.55 8.42 7.99 2digA12 LYS 12 HA -0.21 0.09 0.30 -0.75 4.32 3.74 2digA12 LYS 12 HB2 -0.28 -0.03 0.12 -0.04 1.87 1.63 2digA12 LYS 12 HB3 -1.01 0.00 -0.04 -0.04 1.79 0.71 2digA12 LYS 12 HG2 -0.57 0.01 0.02 -0.04 1.46 0.89 2digA12 LYS 12 HG3 -0.28 -0.00 0.04 -0.04 1.46 1.18 2digA12 LYS 12 HD2 -0.30 -0.03 0.00 -0.04 1.69 1.32 2digA12 LYS 12 HD3 -0.86 0.04 -0.05 -0.04 1.68 0.77 2digA12 LYS 12 HE2 -0.20 -0.01 -0.00 -0.04 2.99 2.74 2digA12 LYS 12 HE3 -0.14 0.02 0.00 -0.04 2.99 2.83 2digA12 PHE 13 H 0.09 -0.06 -0.75 -0.55 8.34 7.06 2digA12 PHE 13 HA 0.01 0.16 0.84 -0.75 4.62 4.88 2digA12 PHE 13 HB2 0.10 -0.08 -0.04 -0.04 3.15 3.09 2digA12 PHE 13 HB3 0.01 0.06 -0.12 -0.04 3.06 2.98 2digA12 PHE 13 HD2 -0.19 -0.03 -0.14 -0.04 7.28 6.88 2digA12 PHE 13 HE2 -0.32 -0.01 -0.13 -0.04 7.38 6.88 2digA12 PHE 13 HZ -0.15 0.24 -0.22 -0.04 7.32 7.14 2digA12 ALA 14 H 0.09 0.16 -0.03 -0.55 8.40 8.08 2digA12 ALA 14 HA 0.06 -0.01 0.23 -0.75 4.34 3.87 2digA12 ALA 14 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 2digA12 ASP 15 H 0.05 0.04 0.13 -0.55 8.40 8.08 2digA12 ASP 15 HA 0.06 0.11 0.41 -0.75 4.63 4.46 2digA12 ASP 15 HB2 0.03 -0.04 0.13 -0.04 2.71 2.79 2digA12 ASP 15 HB3 0.03 0.12 0.06 -0.04 2.70 2.87 2digA12 GLY 16 H 0.04 0.62 0.32 -0.55 8.43 8.86 2digA12 GLY 16 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 2digA12 GLY 16 HA3 0.02 0.10 0.61 -0.51 4.01 4.23 2digA12 GLU 17 H 0.05 0.33 -0.67 -0.55 8.60 7.77 2digA12 GLU 17 HA 0.03 0.01 0.35 -0.75 4.29 3.93 2digA12 GLU 17 HB2 0.07 -0.00 -0.09 -0.04 2.09 2.03 2digA12 GLU 17 HB3 0.09 -0.01 -0.10 -0.04 1.99 1.93 2digA12 GLU 17 HG2 0.09 -0.04 -0.07 -0.04 2.34 2.28 2digA12 GLU 17 HG3 0.05 0.07 -0.21 -0.04 2.34 2.21 2digA12 VAL 18 H 0.01 0.12 0.15 -0.55 8.24 7.97 2digA12 VAL 18 HA -0.03 0.19 0.83 -0.75 4.13 4.37 2digA12 VAL 18 HB 0.00 -0.04 0.19 -0.04 2.12 2.23 2digA12 VAL 18 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 2digA12 VAL 18 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 2digA12 VAL 19 H -0.08 0.57 0.31 -0.55 8.24 8.49 2digA12 VAL 19 HA -0.05 0.16 0.89 -0.75 4.13 4.38 2digA12 VAL 19 HB -0.23 -0.00 0.05 -0.04 2.12 1.90 2digA12 VAL 19 HG13 0.03 0.01 -0.28 -0.04 0.97 0.68 2digA12 VAL 19 HG23 -0.44 0.01 -0.23 -0.04 0.95 0.25 2digA12 ARG 20 H -0.11 0.31 0.25 -0.55 8.46 8.36 2digA12 ARG 20 HA 0.01 0.23 0.82 -0.75 4.34 4.65 2digA12 ARG 20 HB2 -0.06 0.23 0.11 -0.04 1.90 2.14 2digA12 ARG 20 HB3 0.07 -0.10 -0.12 -0.04 1.80 1.61 2digA12 ARG 20 HG2 -0.03 -0.10 -0.09 -0.04 1.67 1.41 2digA12 ARG 20 HG3 -0.05 0.02 -0.08 -0.04 1.67 1.52 2digA12 ARG 20 HD2 0.05 -0.05 -0.40 -0.04 3.22 2.78 2digA12 ARG 20 HD3 0.02 0.02 -0.17 -0.04 3.22 3.05 2digA12 GLY 21 H 0.09 0.53 0.29 -0.55 8.43 8.79 2digA12 GLY 21 HA2 0.04 0.20 0.92 -0.51 4.01 4.66 2digA12 GLY 21 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.68 2digA12 ARG 22 H 0.09 0.56 0.09 -0.55 8.46 8.65 2digA12 ARG 22 HA -0.30 0.04 0.24 -0.75 4.34 3.58 2digA12 ARG 22 HB2 -0.65 0.09 0.04 -0.04 1.90 1.33 2digA12 ARG 22 HB3 -0.10 -0.04 0.17 -0.04 1.80 1.79 2digA12 ARG 22 HG2 -0.15 0.04 -0.32 -0.04 1.67 1.20 2digA12 ARG 22 HG3 -0.57 -0.05 -0.29 -0.04 1.67 0.72 2digA12 ARG 22 HD2 -0.23 0.06 -0.07 -0.04 3.22 2.95 2digA12 ARG 22 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.02 2digA12 TRP 23 H 0.22 0.47 0.27 -0.55 7.97 8.38 2digA12 TRP 23 HA 0.10 0.10 0.36 -0.75 4.62 4.43 2digA12 TRP 23 HB2 0.20 0.08 0.13 -0.04 3.23 3.61 2digA12 TRP 23 HB3 0.08 -0.14 0.10 -0.04 3.23 3.23 2digA12 TRP 23 HD1 -0.01 -0.39 -0.66 -0.04 7.22 6.12 2digA12 TRP 23 HE1 -0.05 0.07 -0.00 -0.04 10.20 10.17 2digA12 TRP 23 HE3 -0.95 0.02 -0.03 -0.04 7.59 6.59 2digA12 TRP 23 HZ2 -0.12 0.01 -0.02 -0.04 7.44 7.27 2digA12 TRP 23 HZ3 -1.44 -0.06 -0.05 -0.04 7.13 5.54 2digA12 TRP 23 HH2 -0.27 -0.02 -0.05 -0.04 7.19 6.81 2digA12 PRO 24 HA -0.01 0.07 0.47 -0.51 4.44 4.46 2digA12 PRO 24 HB2 -0.09 0.04 0.11 -0.04 2.28 2.30 2digA12 PRO 24 HB3 -0.14 0.06 0.14 -0.04 2.02 2.04 2digA12 PRO 24 HG2 -0.64 0.03 0.17 -0.04 2.03 1.55 2digA12 PRO 24 HG3 -0.46 0.03 0.11 -0.04 2.03 1.66 2digA12 PRO 24 HD2 -2.03 0.06 0.18 -0.04 3.68 1.84 2digA12 PRO 24 HD3 -0.45 0.19 0.16 -0.04 3.65 3.51 2digA12 GLY 25 H 0.09 0.21 0.21 -0.55 8.43 8.39 2digA12 GLY 25 HA2 0.08 0.04 0.37 -0.51 4.01 3.98 2digA12 GLY 25 HA3 0.16 0.23 0.82 -0.51 4.01 4.72 2digA12 SER 26 H 0.41 0.16 -0.61 -0.55 8.46 7.88 2digA12 SER 26 HA 0.03 0.15 0.47 -0.75 4.49 4.39 2digA12 SER 26 HB2 -0.11 0.01 -0.03 -0.04 3.95 3.78 2digA12 SER 26 HB3 0.15 -0.07 -0.00 -0.04 3.93 3.97 2digA12 SER 27 H 0.08 0.23 -0.12 -0.55 8.46 8.10 2digA12 SER 27 HA -0.09 0.01 0.23 -0.75 4.49 3.89 2digA12 SER 27 HB2 -0.04 -0.04 0.11 -0.04 3.95 3.95 2digA12 SER 27 HB3 -0.01 -0.01 -0.27 -0.04 3.93 3.61 2digA12 LEU 28 H -0.08 0.02 -0.40 -0.55 8.37 7.36 2digA12 LEU 28 HA -0.25 0.19 0.89 -0.75 4.35 4.42 2digA12 LEU 28 HB2 -0.28 -0.09 -0.06 -0.04 1.64 1.17 2digA12 LEU 28 HB3 -0.51 0.04 -0.07 -0.04 1.64 1.06 2digA12 LEU 28 HG -0.06 0.32 -0.34 -0.04 1.64 1.52 2digA12 LEU 28 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.87 2digA12 LEU 28 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 2digA12 TYR 29 H -0.10 0.19 0.07 -0.55 8.29 7.89 2digA12 TYR 29 HA -0.07 0.14 0.31 -0.75 4.56 4.19 2digA12 TYR 29 HB2 -0.09 0.01 0.04 -0.04 3.06 2.97 2digA12 TYR 29 HB3 -0.06 -0.00 -0.16 -0.04 2.98 2.72 2digA12 TYR 29 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.93 2digA12 TYR 29 HE2 -0.02 0.12 -0.05 -0.04 6.85 6.85 2digA12 TYR 30 H 0.20 0.45 0.28 -0.55 8.29 8.66 2digA12 TYR 30 HA 0.12 0.19 0.91 -0.75 4.56 5.03 2digA12 TYR 30 HB2 0.44 0.02 0.04 -0.04 3.06 3.52 2digA12 TYR 30 HB3 0.21 -0.02 0.06 -0.04 2.98 3.19 2digA12 TYR 30 HD2 0.15 -0.01 0.02 -0.04 7.15 7.27 2digA12 TYR 30 HE2 -0.07 -0.03 -0.05 -0.04 6.85 6.66 2digA12 GLU 31 H 0.23 0.11 0.14 -0.55 8.60 8.53 2digA12 GLU 31 HA 0.04 0.18 0.47 -0.75 4.29 4.22 2digA12 GLU 31 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 2digA12 GLU 31 HB3 0.08 -0.08 0.20 -0.04 1.99 2.15 2digA12 GLU 31 HG2 0.01 -0.03 -0.24 -0.04 2.34 2.05 2digA12 GLU 31 HG3 0.01 0.09 -0.08 -0.04 2.34 2.32 2digA12 VAL 32 H -0.06 0.87 0.52 -0.55 8.24 9.02 2digA12 VAL 32 HA -0.20 0.14 0.93 -0.75 4.13 4.25 2digA12 VAL 32 HB -0.44 -0.06 -0.09 -0.04 2.12 1.50 2digA12 VAL 32 HG13 -0.97 0.01 -0.29 -0.04 0.97 -0.32 2digA12 VAL 32 HG23 -0.18 0.03 -0.19 -0.04 0.95 0.57 2digA12 GLU 33 H -0.12 0.44 0.28 -0.55 8.60 8.65 2digA12 GLU 33 HA -0.05 0.30 0.92 -0.75 4.29 4.71 2digA12 GLU 33 HB2 -0.02 0.04 -0.03 -0.04 2.09 2.04 2digA12 GLU 33 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 2digA12 GLU 33 HG2 -0.00 -0.08 -0.45 -0.04 2.34 1.76 2digA12 GLU 33 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.19 2digA12 ILE 34 H -0.00 0.48 0.10 -0.55 8.25 8.27 2digA12 ILE 34 HA 0.02 0.07 0.67 -0.75 4.18 4.19 2digA12 ILE 34 HB 0.08 -0.04 0.13 -0.04 1.89 2.02 2digA12 ILE 34 HG12 -0.03 0.12 -0.05 -0.04 1.49 1.49 2digA12 ILE 34 HG13 0.12 0.02 -0.15 -0.04 1.21 1.17 2digA12 ILE 34 HG23 0.19 0.03 -0.24 -0.04 0.93 0.87 2digA12 ILE 34 HD13 -0.10 -0.02 -0.20 -0.04 0.88 0.51 2digA12 LEU 35 H 0.04 0.54 0.39 -0.55 8.37 8.79 2digA12 LEU 35 HA 0.02 0.11 0.85 -0.75 4.35 4.58 2digA12 LEU 35 HB2 0.02 0.11 0.18 -0.04 1.64 1.91 2digA12 LEU 35 HB3 0.01 -0.06 0.02 -0.04 1.64 1.58 2digA12 LEU 35 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 2digA12 LEU 35 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 2digA12 LEU 35 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.67 2digA12 SER 36 H 0.04 0.40 0.35 -0.55 8.46 8.71 2digA12 SER 36 HA 0.02 0.13 0.53 -0.75 4.49 4.41 2digA12 SER 36 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 2digA12 SER 36 HB3 -0.00 0.17 -0.15 -0.04 3.93 3.91 2digA12 HIS 37 H -0.03 0.25 0.17 -0.55 8.41 8.25 2digA12 HIS 37 HA -0.38 0.15 1.06 -0.75 4.63 4.71 2digA12 HIS 37 HB2 -0.81 0.04 -0.09 -0.04 3.26 2.37 2digA12 HIS 37 HB3 -0.28 -0.01 0.07 -0.04 3.20 2.94 2digA12 HIS 37 HD2 -0.16 0.02 -0.09 -0.04 6.97 6.69 2digA12 HIS 37 HE1 0.04 -0.08 -0.07 -0.04 7.75 7.59 2digA12 ASP 38 H -0.21 0.78 0.28 -0.55 8.40 8.71 2digA12 ASP 38 HA -0.24 0.15 0.75 -0.75 4.63 4.53 2digA12 ASP 38 HB2 -0.08 0.20 0.28 -0.04 2.71 3.07 2digA12 ASP 38 HB3 -0.11 -0.23 0.08 -0.04 2.70 2.40 2digA12 SER 39 H -0.26 0.27 0.16 -0.55 8.46 8.08 2digA12 SER 39 HA -0.28 0.13 0.56 -0.75 4.49 4.15 2digA12 SER 39 HB2 -0.08 0.05 0.20 -0.04 3.95 4.08 2digA12 SER 39 HB3 -0.18 0.04 0.09 -0.04 3.93 3.84 2digA12 THR 40 H -0.12 0.05 -0.82 -0.55 8.28 6.84 2digA12 THR 40 HA -0.03 0.30 0.93 -0.75 4.39 4.83 2digA12 THR 40 HB -0.04 -0.13 0.06 -0.04 4.32 4.16 2digA12 THR 40 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 2digA12 SER 41 H -0.03 0.04 0.08 -0.55 8.46 8.01 2digA12 SER 41 HA 0.02 0.30 0.83 -0.75 4.49 4.89 2digA12 SER 41 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 2digA12 SER 41 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 2digA12 GLN 42 H 0.03 0.07 -0.25 -0.55 8.47 7.77 2digA12 GLN 42 HA 0.31 0.13 0.33 -0.75 4.36 4.38 2digA12 GLN 42 HB2 0.12 0.17 -0.18 -0.04 2.15 2.21 2digA12 GLN 42 HB3 0.21 -0.13 0.27 -0.04 2.02 2.33 2digA12 GLN 42 HG2 0.10 0.03 -0.05 -0.04 2.40 2.44 2digA12 GLN 42 HG3 0.18 0.01 0.01 -0.04 2.39 2.55 2digA12 GLN 42 HE21 0.11 -0.00 -0.06 -0.04 6.97 6.97 2digA12 GLN 42 HE22 0.02 0.11 -0.29 -0.04 7.69 7.49 2digA12 LEU 43 H 0.08 0.02 -0.14 -0.55 8.37 7.78 2digA12 LEU 43 HA 0.23 0.19 0.66 -0.75 4.35 4.67 2digA12 LEU 43 HB2 0.04 -0.12 -0.01 -0.04 1.64 1.51 2digA12 LEU 43 HB3 0.07 0.01 -0.22 -0.04 1.64 1.46 2digA12 LEU 43 HG 0.06 0.22 -0.29 -0.04 1.64 1.58 2digA12 LEU 43 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2digA12 LEU 43 HD23 0.05 0.01 -0.25 -0.04 0.89 0.67 2digA12 TYR 44 H 0.37 0.75 0.13 -0.55 8.29 8.99 2digA12 TYR 44 HA 0.16 0.07 1.04 -0.75 4.56 5.06 2digA12 TYR 44 HB2 0.04 0.17 0.14 -0.04 3.06 3.37 2digA12 TYR 44 HB3 0.05 0.03 -0.04 -0.04 2.98 2.98 2digA12 TYR 44 HD2 0.16 0.01 -0.19 -0.04 7.15 7.09 2digA12 TYR 44 HE2 -0.06 -0.08 -0.08 -0.04 6.85 6.58 2digA12 THR 45 H 0.06 0.65 0.34 -0.55 8.28 8.78 2digA12 THR 45 HA 0.04 0.39 0.90 -0.75 4.39 4.97 2digA12 THR 45 HB 0.02 -0.14 0.23 -0.04 4.32 4.39 2digA12 THR 45 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 2digA12 VAL 46 H 0.02 0.46 0.37 -0.55 8.24 8.54 2digA12 VAL 46 HA -0.02 0.22 1.11 -0.75 4.13 4.69 2digA12 VAL 46 HB -0.17 0.04 -0.00 -0.04 2.12 1.95 2digA12 VAL 46 HG13 -0.05 -0.04 -0.34 -0.04 0.97 0.50 2digA12 VAL 46 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.64 2digA12 LYS 47 H -0.07 0.46 0.29 -0.55 8.42 8.55 2digA12 LYS 47 HA 0.09 0.38 1.10 -0.75 4.32 5.13 2digA12 LYS 47 HB2 0.03 -0.02 -0.16 -0.04 1.87 1.67 2digA12 LYS 47 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 2digA12 LYS 47 HG2 0.06 0.08 -0.25 -0.04 1.46 1.32 2digA12 LYS 47 HG3 0.09 0.00 -0.24 -0.04 1.46 1.27 2digA12 LYS 47 HD2 0.04 -0.02 -0.16 -0.04 1.69 1.51 2digA12 LYS 47 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.53 2digA12 LYS 47 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2digA12 LYS 47 HE3 0.04 0.05 -0.09 -0.04 2.99 2.95 2digA12 TYR 48 H 0.36 0.72 0.34 -0.55 8.29 9.16 2digA12 TYR 48 HA 0.09 0.23 0.81 -0.75 4.56 4.93 2digA12 TYR 48 HB2 0.19 -0.13 0.17 -0.04 3.06 3.25 2digA12 TYR 48 HB3 0.12 -0.03 0.10 -0.04 2.98 3.13 2digA12 TYR 48 HD2 0.16 0.14 -0.02 -0.04 7.15 7.39 2digA12 TYR 48 HE2 0.19 -0.00 -0.11 -0.04 6.85 6.89 2digA12 LYS 49 H 0.14 0.28 0.22 -0.55 8.42 8.49 2digA12 LYS 49 HA 0.06 0.10 0.33 -0.75 4.32 4.05 2digA12 LYS 49 HB2 0.06 0.06 0.19 -0.04 1.87 2.14 2digA12 LYS 49 HB3 0.05 -0.08 0.12 -0.04 1.79 1.84 2digA12 LYS 49 HG2 0.03 0.04 -0.10 -0.04 1.46 1.38 2digA12 LYS 49 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 2digA12 LYS 49 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 2digA12 LYS 49 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2digA12 LYS 49 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 2digA12 LYS 49 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2digA12 ASP 50 H 0.09 0.03 -0.16 -0.55 8.40 7.81 2digA12 ASP 50 HA 0.03 0.05 0.32 -0.75 4.63 4.28 2digA12 ASP 50 HB2 0.06 -0.11 0.00 -0.04 2.71 2.63 2digA12 ASP 50 HB3 0.02 0.06 -0.05 -0.04 2.70 2.68 2digA12 GLY 51 H 0.14 0.13 -0.43 -0.55 8.43 7.72 2digA12 GLY 51 HA2 0.08 0.06 0.23 -0.51 4.01 3.87 2digA12 GLY 51 HA3 0.06 0.18 0.96 -0.51 4.01 4.69 2digA12 THR 52 H 0.20 0.00 0.16 -0.55 8.28 8.10 2digA12 THR 52 HA 0.10 0.23 0.95 -0.75 4.39 4.92 2digA12 THR 52 HB 0.25 -0.09 0.06 -0.04 4.32 4.49 2digA12 THR 52 HG23 0.10 0.02 -0.08 -0.04 1.22 1.21 2digA12 GLU 53 H 0.06 0.20 0.19 -0.55 8.60 8.51 2digA12 GLU 53 HA 0.09 0.41 1.17 -0.75 4.29 5.22 2digA12 GLU 53 HB2 0.03 -0.03 0.12 -0.04 2.09 2.16 2digA12 GLU 53 HB3 0.02 0.01 -0.02 -0.04 1.99 1.97 2digA12 GLU 53 HG2 0.04 0.06 -0.15 -0.04 2.34 2.24 2digA12 GLU 53 HG3 0.05 -0.05 -0.29 -0.04 2.34 2.01 2digA12 LEU 54 H 0.04 0.55 0.34 -0.55 8.37 8.76 2digA12 LEU 54 HA -0.08 0.17 0.80 -0.75 4.35 4.48 2digA12 LEU 54 HB2 -0.06 0.00 -0.08 -0.04 1.64 1.46 2digA12 LEU 54 HB3 -0.24 -0.04 0.08 -0.04 1.64 1.40 2digA12 LEU 54 HG -0.23 -0.09 -0.66 -0.04 1.64 0.62 2digA12 LEU 54 HD13 -1.59 0.00 -0.09 -0.04 0.93 -0.79 2digA12 LEU 54 HD23 -0.34 0.05 0.04 -0.04 0.89 0.60 2digA12 GLU 55 H -0.08 0.19 0.11 -0.55 8.60 8.27 2digA12 GLU 55 HA 0.03 0.39 0.93 -0.75 4.29 4.88 2digA12 GLU 55 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 2digA12 GLU 55 HB3 0.02 -0.04 -0.07 -0.04 1.99 1.85 2digA12 GLU 55 HG2 0.02 -0.02 -0.30 -0.04 2.34 2.00 2digA12 GLU 55 HG3 -0.00 0.03 -0.33 -0.04 2.34 1.99 2digA12 LEU 56 H 0.06 0.68 0.24 -0.55 8.37 8.80 2digA12 LEU 56 HA 0.01 0.16 0.99 -0.75 4.35 4.75 2digA12 LEU 56 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 2digA12 LEU 56 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 2digA12 LEU 56 HG -0.01 -0.06 -0.25 -0.04 1.64 1.28 2digA12 LEU 56 HD13 0.03 0.01 -0.31 -0.04 0.93 0.61 2digA12 LEU 56 HD23 -0.07 0.12 -0.16 -0.04 0.89 0.74 2digA12 LYS 57 H 0.04 0.16 0.22 -0.55 8.42 8.28 2digA12 LYS 57 HA 0.16 0.39 0.72 -0.75 4.32 4.83 2digA12 LYS 57 HB2 0.04 -0.15 0.20 -0.04 1.87 1.92 2digA12 LYS 57 HB3 0.07 0.06 0.21 -0.04 1.79 2.09 2digA12 LYS 57 HG2 0.07 0.16 0.04 -0.04 1.46 1.69 2digA12 LYS 57 HG3 0.04 -0.04 0.15 -0.04 1.46 1.58 2digA12 LYS 57 HD2 0.03 -0.03 0.08 -0.04 1.69 1.72 2digA12 LYS 57 HD3 0.04 0.01 0.07 -0.04 1.68 1.76 2digA12 LYS 57 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 2digA12 LYS 57 HE3 0.03 0.09 0.04 -0.04 2.99 3.11 2digA12 GLU 58 H 0.14 0.43 0.32 -0.55 8.60 8.94 2digA12 GLU 58 HA -0.32 0.05 0.35 -0.75 4.29 3.62 2digA12 GLU 58 HB2 0.09 0.01 0.19 -0.04 2.09 2.34 2digA12 GLU 58 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2digA12 GLU 58 HG2 -0.14 0.09 0.08 -0.04 2.34 2.33 2digA12 GLU 58 HG3 -0.24 -0.08 0.06 -0.04 2.34 2.03 2digA12 ASN 59 H 0.03 -0.07 -0.56 -0.55 8.53 7.39 2digA12 ASN 59 HA 0.03 0.16 0.51 -0.75 4.76 4.71 2digA12 ASN 59 HB2 0.03 -0.02 0.06 -0.04 2.88 2.90 2digA12 ASN 59 HB3 0.03 -0.08 0.05 -0.04 2.79 2.75 2digA12 ASN 59 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2digA12 ASN 59 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 2digA12 ASP 60 H 0.03 0.01 -0.03 -0.55 8.40 7.86 2digA12 ASP 60 HA 0.07 0.03 0.36 -0.75 4.63 4.33 2digA12 ASP 60 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 2digA12 ASP 60 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2digA12 ILE 61 H -0.01 0.29 -0.68 -0.55 8.25 7.30 2digA12 ILE 61 HA -0.05 0.08 0.86 -0.75 4.18 4.32 2digA12 ILE 61 HB -0.22 0.03 -0.03 -0.04 1.89 1.63 2digA12 ILE 61 HG12 -0.16 -0.05 -0.15 -0.04 1.49 1.10 2digA12 ILE 61 HG13 -0.11 0.02 -0.30 -0.04 1.21 0.78 2digA12 ILE 61 HG23 -1.10 -0.00 -0.13 -0.04 0.93 -0.35 2digA12 ILE 61 HD13 -0.29 -0.03 -0.13 -0.04 0.88 0.40 2digA12 LYS 62 H -0.08 0.53 0.28 -0.55 8.42 8.60 2digA12 LYS 62 HA 0.08 0.11 0.69 -0.75 4.32 4.45 2digA12 LYS 62 HB2 -0.08 -0.01 0.09 -0.04 1.87 1.83 2digA12 LYS 62 HB3 -0.04 0.15 -0.26 -0.04 1.79 1.58 2digA12 LYS 62 HG2 -0.34 -0.04 -0.11 -0.04 1.46 0.93 2digA12 LYS 62 HG3 -0.28 -0.01 -0.36 -0.04 1.46 0.77 2digA12 LYS 62 HD2 -0.36 0.03 -0.09 -0.04 1.69 1.23 2digA12 LYS 62 HD3 -1.31 -0.07 -0.11 -0.04 1.68 0.15 2digA12 LYS 62 HE2 -0.30 -0.06 -0.06 -0.04 2.99 2.53 2digA12 LYS 62 HE3 -0.25 0.07 -0.15 -0.04 2.99 2.62 2digA12 SER 63 H 0.03 0.17 0.18 -0.55 8.46 8.30 2digA12 SER 63 HA -0.02 0.09 0.95 -0.75 4.49 4.75 2digA12 SER 63 HB2 0.12 0.01 0.02 -0.04 3.95 4.06 2digA12 SER 63 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 2digA12 GLY 64 H -0.02 0.21 0.18 -0.55 8.43 8.25 2digA12 GLY 64 HA2 -0.03 0.07 0.49 -0.51 4.01 4.03 2digA12 GLY 64 HA3 -0.06 0.06 0.31 -0.51 4.01 3.81 2digA12 PRO 65 HA -0.01 0.10 0.44 -0.51 4.44 4.46 2digA12 PRO 65 HB2 -0.01 0.01 0.08 -0.04 2.28 2.33 2digA12 PRO 65 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2digA12 PRO 65 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 2digA12 PRO 65 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 2digA12 PRO 65 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 2digA12 PRO 65 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 2digA12 SER 66 H -0.00 0.27 0.20 -0.55 8.46 8.38 2digA12 SER 66 HA 0.00 0.04 0.42 -0.75 4.49 4.20 2digA12 SER 66 HB2 0.01 -0.13 0.04 -0.04 3.95 3.83 2digA12 SER 66 HB3 0.01 0.27 -0.17 -0.04 3.93 3.99 2digA12 SER 67 H 0.01 0.07 0.12 -0.55 8.46 8.10 2digA12 SER 67 HA 0.00 0.24 0.89 -0.75 4.49 4.88 2digA12 SER 67 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2digA12 SER 67 HB3 0.01 0.03 -0.00 -0.04 3.93 3.92 2digA12 GLY 68 H 0.01 0.03 0.07 -0.55 8.43 7.99 2digA12 GLY 68 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 2digA12 GLY 68 HA3 0.01 0.17 0.27 -0.51 4.01 3.95