============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 25 1.000 -1.126 -3.651 0.926 -99.200 -91.000 HIS 39 0.900 -6.181 3.211 -3.812 -99.200 -91.000 HIS 44 0.900 -9.898 -1.795 4.130 -99.200 -91.000 TRP 46 1.040 -1.266 4.802 6.131 -99.200 -91.000 TRP6 46 1.020 0.817 4.296 5.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2damA2 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 2damA2 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.58 2damA2 SER 2 H 0.00 0.18 0.05 -0.55 8.46 8.15 2damA2 SER 2 HA 0.00 0.15 0.69 -0.75 4.49 4.58 2damA2 SER 2 HB2 0.00 0.13 -0.16 -0.04 3.95 3.88 2damA2 SER 2 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 2damA2 SER 3 H 0.00 0.36 0.18 -0.55 8.46 8.45 2damA2 SER 3 HA 0.01 0.07 0.45 -0.75 4.49 4.26 2damA2 SER 3 HB2 0.01 -0.05 -0.38 -0.04 3.95 3.49 2damA2 SER 3 HB3 0.01 0.00 -0.11 -0.04 3.93 3.78 2damA2 GLY 4 H 0.01 0.27 0.15 -0.55 8.43 8.31 2damA2 GLY 4 HA2 0.01 0.11 0.63 -0.51 4.01 4.24 2damA2 GLY 4 HA3 0.01 0.05 0.28 -0.51 4.01 3.83 2damA2 SER 5 H 0.01 0.24 0.04 -0.55 8.46 8.21 2damA2 SER 5 HA 0.01 0.14 0.72 -0.75 4.49 4.61 2damA2 SER 5 HB2 0.01 0.02 0.01 -0.04 3.95 3.94 2damA2 SER 5 HB3 0.01 0.07 -0.11 -0.04 3.93 3.86 2damA2 SER 6 H 0.01 0.33 0.12 -0.55 8.46 8.38 2damA2 SER 6 HA 0.00 0.14 0.71 -0.75 4.49 4.60 2damA2 SER 6 HB2 0.00 -0.04 -0.25 -0.04 3.95 3.62 2damA2 SER 6 HB3 0.00 0.08 -0.10 -0.04 3.93 3.88 2damA2 GLY 7 H 0.00 0.12 0.11 -0.55 8.43 8.12 2damA2 GLY 7 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 2damA2 GLY 7 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2damA2 ALA 8 H 0.00 0.07 0.08 -0.55 8.40 8.00 2damA2 ALA 8 HA 0.01 0.10 0.55 -0.75 4.34 4.24 2damA2 ALA 8 HB3 0.01 0.05 0.02 -0.04 1.41 1.44 2damA2 PRO 9 HA 0.00 0.09 0.53 -0.51 4.44 4.56 2damA2 PRO 9 HB2 0.00 0.03 0.24 -0.04 2.28 2.51 2damA2 PRO 9 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2damA2 PRO 9 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2damA2 PRO 9 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2damA2 PRO 9 HD2 0.00 0.14 0.06 -0.04 3.68 3.85 2damA2 PRO 9 HD3 0.00 0.07 -0.00 -0.04 3.65 3.69 2damA2 GLU 10 H 0.01 0.76 0.04 -0.55 8.60 8.87 2damA2 GLU 10 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2damA2 GLU 10 HB2 0.01 -0.04 -0.50 -0.04 2.09 1.51 2damA2 GLU 10 HB3 0.01 -0.03 -0.16 -0.04 1.99 1.77 2damA2 GLU 10 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2damA2 GLU 10 HG3 0.01 0.05 0.23 -0.04 2.34 2.58 2damA2 GLU 11 H 0.01 0.27 0.15 -0.55 8.60 8.48 2damA2 GLU 11 HA 0.02 0.11 0.66 -0.75 4.29 4.32 2damA2 GLU 11 HB2 0.01 -0.06 -0.16 -0.04 2.09 1.83 2damA2 GLU 11 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 2damA2 GLU 11 HG2 0.02 -0.05 0.16 -0.04 2.34 2.43 2damA2 GLU 11 HG3 0.01 0.24 0.17 -0.04 2.34 2.71 2damA2 ARG 12 H 0.02 0.14 0.15 -0.55 8.46 8.22 2damA2 ARG 12 HA 0.02 0.16 0.76 -0.75 4.34 4.52 2damA2 ARG 12 HB2 0.04 -0.01 0.09 -0.04 1.90 1.98 2damA2 ARG 12 HB3 0.05 -0.01 -0.07 -0.04 1.80 1.73 2damA2 ARG 12 HG2 0.04 0.04 0.05 -0.04 1.67 1.77 2damA2 ARG 12 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 2damA2 ARG 12 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 2damA2 ARG 12 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.21 2damA2 ASP 13 H 0.01 0.24 0.22 -0.55 8.40 8.33 2damA2 ASP 13 HA 0.02 0.19 0.98 -0.75 4.63 5.06 2damA2 ASP 13 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2damA2 ASP 13 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 2damA2 LEU 14 H 0.01 0.16 0.15 -0.55 8.37 8.15 2damA2 LEU 14 HA -0.08 0.23 0.94 -0.75 4.35 4.69 2damA2 LEU 14 HB2 0.02 0.02 0.01 -0.04 1.64 1.66 2damA2 LEU 14 HB3 -0.09 -0.09 0.11 -0.04 1.64 1.54 2damA2 LEU 14 HG 0.09 -0.03 -0.31 -0.04 1.64 1.35 2damA2 LEU 14 HD13 0.26 0.01 -0.07 -0.04 0.93 1.08 2damA2 LEU 14 HD23 0.13 0.03 -0.05 -0.04 0.89 0.96 2damA2 THR 15 H -0.19 0.12 0.19 -0.55 8.28 7.85 2damA2 THR 15 HA -0.06 0.29 0.95 -0.75 4.39 4.81 2damA2 THR 15 HB -0.09 0.03 0.11 -0.04 4.32 4.33 2damA2 THR 15 HG23 -0.11 0.04 -0.18 -0.04 1.22 0.93 2damA2 GLN 16 H -0.05 0.25 0.15 -0.55 8.47 8.27 2damA2 GLN 16 HA -0.02 0.09 0.33 -0.75 4.36 4.00 2damA2 GLN 16 HB2 -0.03 -0.04 0.16 -0.04 2.15 2.20 2damA2 GLN 16 HB3 -0.02 0.07 0.01 -0.04 2.02 2.05 2damA2 GLN 16 HG2 -0.01 0.07 0.05 -0.04 2.40 2.47 2damA2 GLN 16 HG3 -0.01 0.00 0.09 -0.04 2.39 2.43 2damA2 GLN 16 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 2damA2 GLN 16 HE22 -0.02 0.04 0.05 -0.04 7.69 7.72 2damA2 GLU 17 H -0.07 0.09 -0.17 -0.55 8.60 7.92 2damA2 GLU 17 HA -0.04 0.08 0.34 -0.75 4.29 3.91 2damA2 GLU 17 HB2 -0.08 -0.02 0.10 -0.04 2.09 2.04 2damA2 GLU 17 HB3 -0.13 0.03 0.01 -0.04 1.99 1.87 2damA2 GLU 17 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.30 2damA2 GLU 17 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 2damA2 GLN 18 H -0.22 0.03 -0.16 -0.55 8.47 7.57 2damA2 GLN 18 HA -0.38 0.04 0.36 -0.75 4.36 3.63 2damA2 GLN 18 HB2 -0.40 -0.06 0.25 -0.04 2.15 1.89 2damA2 GLN 18 HB3 -1.09 0.02 0.02 -0.04 2.02 0.93 2damA2 GLN 18 HG2 -1.39 0.06 0.06 -0.04 2.40 1.09 2damA2 GLN 18 HG3 -0.55 -0.04 0.09 -0.04 2.39 1.86 2damA2 GLN 18 HE21 -2.83 0.00 0.01 -0.04 6.97 4.12 2damA2 GLN 18 HE22 -0.57 0.07 0.03 -0.04 7.69 7.17 2damA2 THR 19 H -0.07 0.51 -0.08 -0.55 8.28 8.09 2damA2 THR 19 HA 0.13 -0.04 0.33 -0.75 4.39 4.06 2damA2 THR 19 HB 0.01 0.18 0.15 -0.04 4.32 4.62 2damA2 THR 19 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 2damA2 GLU 20 H 0.02 0.61 -0.09 -0.55 8.60 8.60 2damA2 GLU 20 HA 0.05 -0.03 0.36 -0.75 4.29 3.92 2damA2 GLU 20 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 2damA2 GLU 20 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 2damA2 GLU 20 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2damA2 GLU 20 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2damA2 LYS 21 H 0.08 0.53 0.02 -0.55 8.42 8.48 2damA2 LYS 21 HA 0.12 -0.05 0.37 -0.75 4.32 4.01 2damA2 LYS 21 HB2 0.17 0.17 0.23 -0.04 1.87 2.40 2damA2 LYS 21 HB3 0.35 -0.09 -0.01 -0.04 1.79 2.00 2damA2 LYS 21 HG2 0.12 -0.07 0.07 -0.04 1.46 1.55 2damA2 LYS 21 HG3 0.08 0.03 0.06 -0.04 1.46 1.58 2damA2 LYS 21 HD2 0.10 0.01 0.01 -0.04 1.69 1.77 2damA2 LYS 21 HD3 0.28 -0.06 -0.02 -0.04 1.68 1.84 2damA2 LYS 21 HE2 0.07 -0.00 0.03 -0.04 2.99 3.05 2damA2 LYS 21 HE3 0.09 0.13 0.06 -0.04 2.99 3.23 2damA2 LEU 22 H 0.29 0.57 -0.23 -0.55 8.37 8.45 2damA2 LEU 22 HA 0.19 -0.11 0.34 -0.75 4.35 4.01 2damA2 LEU 22 HB2 0.28 0.19 0.20 -0.04 1.64 2.27 2damA2 LEU 22 HB3 0.16 -0.01 0.04 -0.04 1.64 1.79 2damA2 LEU 22 HG 0.20 -0.04 -0.01 -0.04 1.64 1.74 2damA2 LEU 22 HD13 0.19 -0.00 -0.01 -0.04 0.93 1.06 2damA2 LEU 22 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2damA2 LEU 23 H 0.12 0.49 0.06 -0.55 8.37 8.49 2damA2 LEU 23 HA 0.07 -0.03 0.34 -0.75 4.35 3.98 2damA2 LEU 23 HB2 0.06 0.04 0.12 -0.04 1.64 1.82 2damA2 LEU 23 HB3 0.05 -0.04 0.06 -0.04 1.64 1.68 2damA2 LEU 23 HG 0.07 0.14 0.08 -0.04 1.64 1.89 2damA2 LEU 23 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 2damA2 LEU 23 HD23 0.07 -0.05 -0.00 -0.04 0.89 0.86 2damA2 GLN 24 H 0.10 0.48 -0.24 -0.55 8.47 8.26 2damA2 GLN 24 HA 0.06 0.00 0.37 -0.75 4.36 4.04 2damA2 GLN 24 HB2 0.11 0.14 0.20 -0.04 2.15 2.56 2damA2 GLN 24 HB3 0.11 -0.07 0.06 -0.04 2.02 2.08 2damA2 GLN 24 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 2damA2 GLN 24 HG3 0.06 -0.04 0.01 -0.04 2.39 2.38 2damA2 GLN 24 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.93 2damA2 GLN 24 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 2damA2 PHE 25 H 0.24 0.53 0.12 -0.55 8.34 8.68 2damA2 PHE 25 HA 0.01 -0.04 0.37 -0.75 4.62 4.20 2damA2 PHE 25 HB2 0.02 -0.06 0.09 -0.04 3.15 3.15 2damA2 PHE 25 HB3 0.00 0.10 0.11 -0.04 3.06 3.23 2damA2 PHE 25 HD2 -0.03 -0.03 -0.12 -0.04 7.28 7.07 2damA2 PHE 25 HE2 -0.03 0.01 -0.41 -0.04 7.38 6.91 2damA2 PHE 25 HZ -0.02 0.14 -0.16 -0.04 7.32 7.24 2damA2 GLN 26 H 0.16 1.00 -0.18 -0.55 8.47 8.90 2damA2 GLN 26 HA -0.02 -0.15 0.33 -0.75 4.36 3.76 2damA2 GLN 26 HB2 0.08 -0.15 -0.04 -0.04 2.15 2.00 2damA2 GLN 26 HB3 0.07 0.12 0.06 -0.04 2.02 2.23 2damA2 GLN 26 HG2 0.01 0.05 -0.29 -0.04 2.40 2.14 2damA2 GLN 26 HG3 0.00 0.08 -0.07 -0.04 2.39 2.36 2damA2 GLN 26 HE21 0.03 0.16 -0.06 -0.04 6.97 7.06 2damA2 GLN 26 HE22 0.03 -0.07 -0.01 -0.04 7.69 7.60 2damA2 ASP 27 H 0.01 0.64 -0.11 -0.55 8.40 8.39 2damA2 ASP 27 HA -0.02 0.01 0.41 -0.75 4.63 4.27 2damA2 ASP 27 HB2 0.01 0.09 0.17 -0.04 2.71 2.95 2damA2 ASP 27 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.72 2damA2 LEU 28 H -0.05 0.64 0.07 -0.55 8.37 8.48 2damA2 LEU 28 HA -0.06 -0.02 0.33 -0.75 4.35 3.85 2damA2 LEU 28 HB2 -0.14 -0.06 0.17 -0.04 1.64 1.57 2damA2 LEU 28 HB3 -0.09 -0.02 0.00 -0.04 1.64 1.49 2damA2 LEU 28 HG -0.01 0.03 0.01 -0.04 1.64 1.63 2damA2 LEU 28 HD13 0.06 -0.06 -0.27 -0.04 0.93 0.62 2damA2 LEU 28 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2damA2 THR 29 H -0.41 0.50 0.04 -0.55 8.28 7.86 2damA2 THR 29 HA -0.22 0.02 0.39 -0.75 4.39 3.83 2damA2 THR 29 HB -0.34 -0.03 -0.02 -0.04 4.32 3.90 2damA2 THR 29 HG23 -1.27 0.00 0.01 -0.04 1.22 -0.08 2damA2 GLY 30 H -0.17 0.11 0.06 -0.55 8.43 7.88 2damA2 GLY 30 HA2 -0.06 0.14 0.32 -0.51 4.01 3.90 2damA2 GLY 30 HA3 -0.07 0.15 0.85 -0.51 4.01 4.43 2damA2 ILE 31 H -0.10 -0.06 0.09 -0.55 8.25 7.63 2damA2 ILE 31 HA -0.03 0.11 0.47 -0.75 4.18 3.97 2damA2 ILE 31 HB -0.01 -0.03 -0.03 -0.04 1.89 1.77 2damA2 ILE 31 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.38 2damA2 ILE 31 HG13 -0.07 0.07 -0.16 -0.04 1.21 1.01 2damA2 ILE 31 HG23 0.01 -0.07 -0.22 -0.04 0.93 0.61 2damA2 ILE 31 HD13 0.00 0.00 -0.12 -0.04 0.88 0.73 2damA2 GLU 32 H -0.01 0.03 0.14 -0.55 8.60 8.21 2damA2 GLU 32 HA 0.00 0.28 0.84 -0.75 4.29 4.66 2damA2 GLU 32 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2damA2 GLU 32 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2damA2 GLU 32 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2damA2 GLU 32 HG3 -0.01 0.12 -0.07 -0.04 2.34 2.34 2damA2 SER 33 H -0.00 0.09 0.10 -0.55 8.46 8.10 2damA2 SER 33 HA 0.01 0.13 0.48 -0.75 4.49 4.35 2damA2 SER 33 HB2 -0.01 0.03 0.21 -0.04 3.95 4.14 2damA2 SER 33 HB3 0.00 -0.12 0.09 -0.04 3.93 3.86 2damA2 MET 34 H 0.02 0.33 0.29 -0.55 8.47 8.57 2damA2 MET 34 HA 0.05 0.10 0.23 -0.75 4.52 4.15 2damA2 MET 34 HB2 0.04 0.14 0.16 -0.04 2.15 2.44 2damA2 MET 34 HB3 0.04 -0.03 0.07 -0.04 2.03 2.07 2damA2 MET 34 HG2 0.06 -0.00 -0.07 -0.04 2.63 2.58 2damA2 MET 34 HG3 0.06 -0.11 0.04 -0.04 2.56 2.51 2damA2 MET 34 HE3 0.08 -0.00 -0.05 -0.04 2.10 2.09 2damA2 ASP 35 H 0.02 0.10 -0.34 -0.55 8.40 7.64 2damA2 ASP 35 HA 0.02 0.05 0.28 -0.75 4.63 4.23 2damA2 ASP 35 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 2damA2 ASP 35 HB3 0.02 0.08 -0.11 -0.04 2.70 2.65 2damA2 GLN 36 H 0.01 0.16 -0.21 -0.55 8.47 7.88 2damA2 GLN 36 HA -0.06 0.04 0.31 -0.75 4.36 3.91 2damA2 GLN 36 HB2 -0.00 0.13 0.14 -0.04 2.15 2.39 2damA2 GLN 36 HB3 -0.00 0.03 -0.05 -0.04 2.02 1.95 2damA2 GLN 36 HG2 -0.04 -0.06 0.05 -0.04 2.40 2.30 2damA2 GLN 36 HG3 -0.04 0.02 0.05 -0.04 2.39 2.37 2damA2 GLN 36 HE21 -0.07 0.02 0.01 -0.04 6.97 6.88 2damA2 GLN 36 HE22 -0.22 0.05 0.02 -0.04 7.69 7.50 2damA2 CYS 37 H 0.05 0.32 -0.46 -0.55 8.50 7.86 2damA2 CYS 37 HA 0.32 0.07 0.36 -0.75 4.58 4.58 2damA2 CYS 37 HB2 0.09 0.13 0.13 -0.04 2.97 3.28 2damA2 CYS 37 HB3 0.17 -0.06 -0.03 -0.04 2.97 3.00 2damA2 ARG 38 H -0.06 0.54 0.11 -0.55 8.46 8.50 2damA2 ARG 38 HA -0.64 -0.08 0.30 -0.75 4.34 3.16 2damA2 ARG 38 HB2 -0.08 0.01 0.08 -0.04 1.90 1.87 2damA2 ARG 38 HB3 -0.08 0.10 0.03 -0.04 1.80 1.81 2damA2 ARG 38 HG2 -0.58 -0.12 0.09 -0.04 1.67 1.02 2damA2 ARG 38 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.60 2damA2 ARG 38 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 2damA2 ARG 38 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 2damA2 HIS 39 H 0.00 0.57 -0.79 -0.55 8.41 7.65 2damA2 HIS 39 HA -0.15 -0.04 0.36 -0.75 4.63 4.06 2damA2 HIS 39 HB2 -0.06 -0.05 -0.00 -0.04 3.26 3.11 2damA2 HIS 39 HB3 -0.05 0.21 0.15 -0.04 3.20 3.46 2damA2 HIS 39 HD2 -0.03 -0.04 -0.05 -0.04 6.97 6.80 2damA2 HIS 39 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.63 2damA2 THR 40 H 0.12 0.58 0.13 -0.55 8.28 8.55 2damA2 THR 40 HA 0.10 0.02 0.35 -0.75 4.39 4.11 2damA2 THR 40 HB 0.06 0.08 0.17 -0.04 4.32 4.59 2damA2 THR 40 HG23 0.08 -0.05 -0.10 -0.04 1.22 1.12 2damA2 LEU 41 H -0.48 0.53 -0.50 -0.55 8.37 7.37 2damA2 LEU 41 HA -0.44 -0.08 0.38 -0.75 4.35 3.45 2damA2 LEU 41 HB2 -0.96 0.10 0.04 -0.04 1.64 0.78 2damA2 LEU 41 HB3 -1.08 -0.09 -0.01 -0.04 1.64 0.42 2damA2 LEU 41 HG -1.30 0.06 -0.19 -0.04 1.64 0.17 2damA2 LEU 41 HD13 -0.47 0.01 -0.19 -0.04 0.93 0.24 2damA2 LEU 41 HD23 -0.25 -0.05 -0.19 -0.04 0.89 0.35 2damA2 GLU 42 H -0.78 0.96 0.22 -0.55 8.60 8.45 2damA2 GLU 42 HA -0.41 -0.11 0.37 -0.75 4.29 3.38 2damA2 GLU 42 HB2 -0.32 0.25 0.21 -0.04 2.09 2.19 2damA2 GLU 42 HB3 -0.16 0.01 -0.02 -0.04 1.99 1.78 2damA2 GLU 42 HG2 -0.37 -0.10 0.09 -0.04 2.34 1.92 2damA2 GLU 42 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.25 2damA2 GLN 43 H -0.30 0.77 -0.34 -0.55 8.47 8.05 2damA2 GLN 43 HA -0.19 -0.00 0.35 -0.75 4.36 3.76 2damA2 GLN 43 HB2 -0.22 0.16 0.09 -0.04 2.15 2.14 2damA2 GLN 43 HB3 -0.21 -0.02 -0.02 -0.04 2.02 1.73 2damA2 GLN 43 HG2 -0.30 -0.05 0.01 -0.04 2.40 2.01 2damA2 GLN 43 HG3 -0.56 -0.01 -0.07 -0.04 2.39 1.70 2damA2 GLN 43 HE21 -0.15 -0.02 -0.01 -0.04 6.97 6.75 2damA2 GLN 43 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.54 2damA2 HIS 44 H -0.04 0.42 0.01 -0.55 8.41 8.26 2damA2 HIS 44 HA -0.05 0.06 0.44 -0.75 4.63 4.33 2damA2 HIS 44 HB2 -0.11 0.09 0.17 -0.04 3.26 3.37 2damA2 HIS 44 HB3 -0.04 -0.12 0.08 -0.04 3.20 3.07 2damA2 HIS 44 HD2 -0.03 0.11 -0.07 -0.04 6.97 6.93 2damA2 HIS 44 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 2damA2 ASN 45 H -0.06 0.28 -0.91 -0.55 8.53 7.29 2damA2 ASN 45 HA 0.10 0.13 0.28 -0.75 4.76 4.51 2damA2 ASN 45 HB2 0.05 0.07 -0.31 -0.04 2.88 2.64 2damA2 ASN 45 HB3 0.09 -0.00 0.45 -0.04 2.79 3.28 2damA2 ASN 45 HD21 0.13 -0.01 0.05 -0.04 7.03 7.16 2damA2 ASN 45 HD22 0.08 -0.06 -0.00 -0.04 7.74 7.72 2damA2 TRP 46 H -0.19 0.22 -0.64 -0.55 7.97 6.82 2damA2 TRP 46 HA -0.09 -0.12 0.14 -0.75 4.62 3.80 2damA2 TRP 46 HB2 -0.03 0.17 -0.17 -0.04 3.23 3.16 2damA2 TRP 46 HB3 -0.04 -0.06 0.12 -0.04 3.23 3.22 2damA2 TRP 46 HD1 -0.03 0.07 -0.15 -0.04 7.22 7.07 2damA2 TRP 46 HE1 -0.03 0.05 0.00 -0.04 10.20 10.18 2damA2 TRP 46 HE3 -0.04 -0.00 -0.02 -0.04 7.59 7.48 2damA2 TRP 46 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.40 2damA2 TRP 46 HZ3 -0.01 0.09 -0.07 -0.04 7.13 7.09 2damA2 TRP 46 HH2 -0.00 -0.00 -0.08 -0.04 7.19 7.06 2damA2 ASN 47 H -0.04 0.15 -0.36 -0.55 8.53 7.74 2damA2 ASN 47 HA 0.06 0.28 0.94 -0.75 4.76 5.28 2damA2 ASN 47 HB2 0.06 0.18 -0.20 -0.04 2.88 2.88 2damA2 ASN 47 HB3 -0.03 -0.31 0.16 -0.04 2.79 2.57 2damA2 ASN 47 HD21 0.01 -0.21 0.01 -0.04 7.03 6.80 2damA2 ASN 47 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 2damA2 ILE 48 H 0.04 0.29 -0.12 -0.55 8.25 7.92 2damA2 ILE 48 HA 0.01 0.03 0.27 -0.75 4.18 3.74 2damA2 ILE 48 HB 0.08 0.01 0.09 -0.04 1.89 2.03 2damA2 ILE 48 HG12 0.15 -0.00 0.00 -0.04 1.49 1.60 2damA2 ILE 48 HG13 0.09 -0.03 -0.02 -0.04 1.21 1.21 2damA2 ILE 48 HG23 0.17 0.03 -0.16 -0.04 0.93 0.94 2damA2 ILE 48 HD13 0.14 -0.00 0.06 -0.04 0.88 1.04 2damA2 GLU 49 H 0.02 0.10 -0.29 -0.55 8.60 7.88 2damA2 GLU 49 HA 0.01 0.08 0.30 -0.75 4.29 3.93 2damA2 GLU 49 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 2damA2 GLU 49 HB3 -0.02 0.07 -0.07 -0.04 1.99 1.93 2damA2 GLU 49 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 2damA2 GLU 49 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2damA2 ALA 50 H -0.11 0.25 -0.27 -0.55 8.40 7.73 2damA2 ALA 50 HA -0.28 0.11 0.69 -0.75 4.34 4.11 2damA2 ALA 50 HB3 -0.59 -0.00 0.11 -0.04 1.41 0.89 2damA2 ALA 51 H -0.20 0.67 0.08 -0.55 8.40 8.41 2damA2 ALA 51 HA 0.02 0.09 0.25 -0.75 4.34 3.95 2damA2 ALA 51 HB3 -0.41 -0.02 -0.35 -0.04 1.41 0.59 2damA2 VAL 52 H 0.12 0.95 -0.28 -0.55 8.24 8.47 2damA2 VAL 52 HA 0.24 -0.01 0.34 -0.75 4.13 3.94 2damA2 VAL 52 HB 0.06 0.17 0.06 -0.04 2.12 2.37 2damA2 VAL 52 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2damA2 VAL 52 HG23 0.17 -0.06 -0.03 -0.04 0.95 0.99 2damA2 GLN 53 H -0.03 0.34 -0.19 -0.55 8.47 8.05 2damA2 GLN 53 HA 0.01 0.00 0.50 -0.75 4.36 4.12 2damA2 GLN 53 HB2 -0.09 0.11 0.32 -0.04 2.15 2.44 2damA2 GLN 53 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2damA2 GLN 53 HG2 -0.01 -0.05 0.09 -0.04 2.40 2.39 2damA2 GLN 53 HG3 -0.04 0.08 0.16 -0.04 2.39 2.56 2damA2 GLN 53 HE21 -0.00 0.00 0.03 -0.04 6.97 6.95 2damA2 GLN 53 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2damA2 ASP 54 H -0.03 0.63 0.02 -0.55 8.40 8.47 2damA2 ASP 54 HA 0.11 0.00 0.24 -0.75 4.63 4.23 2damA2 ASP 54 HB2 0.30 -0.02 -0.02 -0.04 2.71 2.93 2damA2 ASP 54 HB3 0.21 0.05 -0.10 -0.04 2.70 2.82 2damA2 ARG 55 H 0.11 0.23 -1.00 -0.55 8.46 7.24 2damA2 ARG 55 HA 0.10 0.03 0.56 -0.75 4.34 4.27 2damA2 ARG 55 HB2 0.29 -0.14 0.01 -0.04 1.90 2.01 2damA2 ARG 55 HB3 0.12 0.13 0.22 -0.04 1.80 2.23 2damA2 ARG 55 HG2 -0.20 -0.13 -0.05 -0.04 1.67 1.25 2damA2 ARG 55 HG3 -0.04 0.09 -0.39 -0.04 1.67 1.29 2damA2 ARG 55 HD2 0.03 0.04 0.08 -0.04 3.22 3.32 2damA2 ARG 55 HD3 -0.03 -0.13 -0.05 -0.04 3.22 2.97 2damA2 LEU 56 H 0.03 0.57 0.20 -0.55 8.37 8.62 2damA2 LEU 56 HA -0.01 0.05 0.51 -0.75 4.35 4.15 2damA2 LEU 56 HB2 0.00 -0.01 0.25 -0.04 1.64 1.84 2damA2 LEU 56 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.57 2damA2 LEU 56 HG -0.03 -0.00 0.01 -0.04 1.64 1.57 2damA2 LEU 56 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.82 2damA2 LEU 56 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2damA2 ASN 57 H 0.02 0.69 0.18 -0.55 8.53 8.88 2damA2 ASN 57 HA 0.01 -0.04 0.34 -0.75 4.76 4.32 2damA2 ASN 57 HB2 0.04 0.11 -0.05 -0.04 2.88 2.94 2damA2 ASN 57 HB3 0.03 0.01 -0.08 -0.04 2.79 2.71 2damA2 ASN 57 HD21 0.02 0.10 0.00 -0.04 7.03 7.11 2damA2 ASN 57 HD22 0.01 -0.06 0.01 -0.04 7.74 7.67 2damA2 GLU 58 H 0.04 0.26 -0.47 -0.55 8.60 7.88 2damA2 GLU 58 HA 0.03 0.10 0.26 -0.75 4.29 3.93 2damA2 GLU 58 HB2 0.01 0.22 -0.37 -0.04 2.09 1.90 2damA2 GLU 58 HB3 0.01 0.02 0.34 -0.04 1.99 2.31 2damA2 GLU 58 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 2damA2 GLU 58 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 2damA2 GLN 59 H 0.02 0.27 -0.83 -0.55 8.47 7.37 2damA2 GLN 59 HA 0.01 0.04 0.51 -0.75 4.36 4.17 2damA2 GLN 59 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 2damA2 GLN 59 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 2damA2 GLN 59 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 2damA2 GLN 59 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.28 2damA2 GLN 59 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2damA2 GLN 59 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 2damA2 GLU 60 H 0.02 0.17 0.16 -0.55 8.60 8.40 2damA2 GLU 60 HA 0.03 0.06 0.62 -0.75 4.29 4.25 2damA2 GLU 60 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 2damA2 GLU 60 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 2damA2 GLU 60 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.26 2damA2 GLU 60 HG3 0.04 0.14 -0.08 -0.04 2.34 2.40 2damA2 GLY 61 H 0.02 0.11 0.13 -0.55 8.43 8.15 2damA2 GLY 61 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 2damA2 GLY 61 HA3 0.00 0.09 0.52 -0.51 4.01 4.12 2damA2 SER 62 H 0.01 0.01 0.00 -0.55 8.46 7.93 2damA2 SER 62 HA 0.01 0.26 0.87 -0.75 4.49 4.88 2damA2 SER 62 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2damA2 SER 62 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 2damA2 GLY 63 H 0.00 -0.00 -0.02 -0.55 8.43 7.86 2damA2 GLY 63 HA2 0.00 0.24 0.84 -0.51 4.01 4.58 2damA2 GLY 63 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2damA2 PRO 64 HA 0.00 0.14 0.56 -0.51 4.44 4.64 2damA2 PRO 64 HB2 -0.00 0.03 0.15 -0.04 2.28 2.41 2damA2 PRO 64 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2damA2 PRO 64 HG2 0.00 0.03 0.14 -0.04 2.03 2.15 2damA2 PRO 64 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2damA2 PRO 64 HD2 0.00 -0.03 0.17 -0.04 3.68 3.78 2damA2 PRO 64 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 2damA2 SER 65 H 0.00 0.41 0.28 -0.55 8.46 8.60 2damA2 SER 65 HA -0.00 0.13 0.96 -0.75 4.49 4.83 2damA2 SER 65 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 2damA2 SER 65 HB3 0.00 0.00 -0.08 -0.04 3.93 3.81 2damA2 SER 66 H -0.00 0.22 0.17 -0.55 8.46 8.30 2damA2 SER 66 HA -0.00 0.21 0.92 -0.75 4.49 4.86 2damA2 SER 66 HB2 -0.00 0.02 -0.16 -0.04 3.95 3.76 2damA2 SER 66 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.85 2damA2 GLY 67 H -0.00 0.12 0.04 -0.55 8.43 8.05 2damA2 GLY 67 HA2 -0.00 0.05 0.14 -0.51 4.01 3.69 2damA2 GLY 67 HA3 0.00 0.22 0.51 -0.51 4.01 4.23