============================================================================= 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 -0.930 -3.707 1.017 -99.200 -91.000 HIS 39 0.900 -6.133 3.403 -3.798 -99.200 -91.000 HIS 44 0.900 -9.303 -1.346 3.701 -99.200 -91.000 TRP 46 1.040 -1.137 4.774 6.153 -99.200 -91.000 TRP6 46 1.020 0.836 4.252 4.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2damA16 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2damA16 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.59 2damA16 SER 2 H 0.00 0.23 0.15 -0.55 8.46 8.29 2damA16 SER 2 HA 0.00 0.17 0.68 -0.75 4.49 4.59 2damA16 SER 2 HB2 0.00 0.08 -0.26 -0.04 3.95 3.73 2damA16 SER 2 HB3 0.00 -0.05 -0.07 -0.04 3.93 3.77 2damA16 SER 3 H -0.00 0.24 0.00 -0.55 8.46 8.16 2damA16 SER 3 HA -0.00 0.03 0.52 -0.75 4.49 4.29 2damA16 SER 3 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2damA16 SER 3 HB3 -0.00 0.13 -0.15 -0.04 3.93 3.87 2damA16 GLY 4 H -0.00 0.11 -0.02 -0.55 8.43 7.98 2damA16 GLY 4 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 2damA16 GLY 4 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 2damA16 SER 5 H -0.00 0.29 0.13 -0.55 8.46 8.34 2damA16 SER 5 HA -0.00 0.07 0.51 -0.75 4.49 4.31 2damA16 SER 5 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 2damA16 SER 5 HB3 -0.00 0.17 -0.15 -0.04 3.93 3.91 2damA16 SER 6 H -0.00 0.08 0.12 -0.55 8.46 8.12 2damA16 SER 6 HA -0.00 0.17 0.73 -0.75 4.49 4.63 2damA16 SER 6 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.98 2damA16 SER 6 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2damA16 GLY 7 H -0.00 -0.04 0.06 -0.55 8.43 7.90 2damA16 GLY 7 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 2damA16 GLY 7 HA3 0.00 0.14 0.39 -0.51 4.01 4.03 2damA16 ALA 8 H 0.00 0.25 0.18 -0.55 8.40 8.29 2damA16 ALA 8 HA 0.00 0.16 0.43 -0.75 4.34 4.18 2damA16 ALA 8 HB3 0.00 -0.01 -0.21 -0.04 1.41 1.15 2damA16 PRO 9 HA 0.01 0.09 0.54 -0.51 4.44 4.57 2damA16 PRO 9 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 2damA16 PRO 9 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2damA16 PRO 9 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2damA16 PRO 9 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2damA16 PRO 9 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 2damA16 PRO 9 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 2damA16 GLU 10 H 0.01 0.32 0.25 -0.55 8.60 8.64 2damA16 GLU 10 HA 0.02 0.10 0.74 -0.75 4.29 4.40 2damA16 GLU 10 HB2 0.03 0.04 0.01 -0.04 2.09 2.13 2damA16 GLU 10 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 2damA16 GLU 10 HG2 0.02 -0.03 0.24 -0.04 2.34 2.52 2damA16 GLU 10 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 2damA16 GLU 11 H 0.02 0.15 0.16 -0.55 8.60 8.38 2damA16 GLU 11 HA 0.01 0.08 0.45 -0.75 4.29 4.08 2damA16 GLU 11 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2damA16 GLU 11 HB3 0.01 0.01 -0.13 -0.04 1.99 1.84 2damA16 GLU 11 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2damA16 GLU 11 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 2damA16 ARG 12 H 0.02 0.15 0.13 -0.55 8.46 8.20 2damA16 ARG 12 HA 0.04 0.17 0.86 -0.75 4.34 4.66 2damA16 ARG 12 HB2 0.02 -0.01 0.20 -0.04 1.90 2.07 2damA16 ARG 12 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 2damA16 ARG 12 HG2 0.03 0.02 -0.02 -0.04 1.67 1.66 2damA16 ARG 12 HG3 0.02 0.07 -0.03 -0.04 1.67 1.69 2damA16 ARG 12 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 2damA16 ARG 12 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2damA16 ASP 13 H 0.04 0.35 0.11 -0.55 8.40 8.36 2damA16 ASP 13 HA 0.02 0.02 0.37 -0.75 4.63 4.29 2damA16 ASP 13 HB2 0.01 0.22 0.18 -0.04 2.71 3.08 2damA16 ASP 13 HB3 0.00 -0.06 -0.33 -0.04 2.70 2.27 2damA16 LEU 14 H 0.00 0.23 0.18 -0.55 8.37 8.23 2damA16 LEU 14 HA -0.07 0.22 0.90 -0.75 4.35 4.65 2damA16 LEU 14 HB2 0.01 0.01 -0.01 -0.04 1.64 1.61 2damA16 LEU 14 HB3 -0.11 -0.07 0.10 -0.04 1.64 1.51 2damA16 LEU 14 HG 0.10 -0.08 -0.41 -0.04 1.64 1.21 2damA16 LEU 14 HD13 0.27 0.00 -0.07 -0.04 0.93 1.09 2damA16 LEU 14 HD23 0.17 0.08 0.00 -0.04 0.89 1.11 2damA16 THR 15 H -0.22 0.12 0.18 -0.55 8.28 7.82 2damA16 THR 15 HA -0.07 0.28 0.93 -0.75 4.39 4.78 2damA16 THR 15 HB -0.10 0.01 0.10 -0.04 4.32 4.29 2damA16 THR 15 HG23 -0.10 0.06 -0.15 -0.04 1.22 0.99 2damA16 GLN 16 H -0.06 0.24 0.15 -0.55 8.47 8.26 2damA16 GLN 16 HA -0.04 0.08 0.33 -0.75 4.36 3.98 2damA16 GLN 16 HB2 -0.04 -0.04 0.17 -0.04 2.15 2.20 2damA16 GLN 16 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 2damA16 GLN 16 HG2 -0.02 0.02 0.08 -0.04 2.40 2.43 2damA16 GLN 16 HG3 -0.03 0.02 0.11 -0.04 2.39 2.45 2damA16 GLN 16 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2damA16 GLN 16 HE22 -0.01 0.04 0.01 -0.04 7.69 7.70 2damA16 GLU 17 H -0.08 0.10 -0.14 -0.55 8.60 7.93 2damA16 GLU 17 HA -0.06 0.08 0.33 -0.75 4.29 3.89 2damA16 GLU 17 HB2 -0.12 -0.07 0.08 -0.04 2.09 1.94 2damA16 GLU 17 HB3 -0.12 0.08 -0.02 -0.04 1.99 1.89 2damA16 GLU 17 HG2 -0.04 0.02 0.06 -0.04 2.34 2.33 2damA16 GLU 17 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.29 2damA16 GLN 18 H -0.28 0.01 -0.17 -0.55 8.47 7.49 2damA16 GLN 18 HA -0.51 0.04 0.37 -0.75 4.36 3.51 2damA16 GLN 18 HB2 -0.51 -0.07 0.23 -0.04 2.15 1.76 2damA16 GLN 18 HB3 -1.61 0.02 0.04 -0.04 2.02 0.43 2damA16 GLN 18 HG2 -1.28 0.08 0.07 -0.04 2.40 1.22 2damA16 GLN 18 HG3 -0.54 -0.06 0.10 -0.04 2.39 1.85 2damA16 GLN 18 HE21 -2.38 0.01 0.01 -0.04 6.97 4.57 2damA16 GLN 18 HE22 -0.40 0.08 0.04 -0.04 7.69 7.36 2damA16 THR 19 H -0.14 0.58 -0.07 -0.55 8.28 8.10 2damA16 THR 19 HA 0.09 -0.05 0.32 -0.75 4.39 4.00 2damA16 THR 19 HB -0.02 0.12 0.14 -0.04 4.32 4.53 2damA16 THR 19 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 2damA16 GLU 20 H -0.00 0.65 -0.01 -0.55 8.60 8.68 2damA16 GLU 20 HA 0.04 -0.04 0.34 -0.75 4.29 3.88 2damA16 GLU 20 HB2 -0.00 0.12 0.14 -0.04 2.09 2.30 2damA16 GLU 20 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 2damA16 GLU 20 HG2 0.03 -0.03 0.05 -0.04 2.34 2.34 2damA16 GLU 20 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2damA16 LYS 21 H 0.05 0.56 -0.07 -0.55 8.42 8.40 2damA16 LYS 21 HA 0.11 -0.06 0.38 -0.75 4.32 4.00 2damA16 LYS 21 HB2 0.13 0.21 0.25 -0.04 1.87 2.41 2damA16 LYS 21 HB3 0.31 -0.10 0.03 -0.04 1.79 1.99 2damA16 LYS 21 HG2 0.11 -0.07 0.08 -0.04 1.46 1.53 2damA16 LYS 21 HG3 0.06 0.03 0.06 -0.04 1.46 1.57 2damA16 LYS 21 HD2 0.13 0.03 0.04 -0.04 1.69 1.85 2damA16 LYS 21 HD3 0.21 -0.11 -0.01 -0.04 1.68 1.73 2damA16 LYS 21 HE2 0.09 0.12 0.10 -0.04 2.99 3.27 2damA16 LYS 21 HE3 0.08 -0.09 0.04 -0.04 2.99 2.98 2damA16 LEU 22 H 0.32 0.57 -0.02 -0.55 8.37 8.69 2damA16 LEU 22 HA 0.24 -0.11 0.31 -0.75 4.35 4.03 2damA16 LEU 22 HB2 0.33 0.16 0.18 -0.04 1.64 2.27 2damA16 LEU 22 HB3 0.19 0.00 0.01 -0.04 1.64 1.80 2damA16 LEU 22 HG 0.29 -0.03 0.01 -0.04 1.64 1.87 2damA16 LEU 22 HD13 0.23 -0.01 -0.02 -0.04 0.93 1.09 2damA16 LEU 22 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.89 2damA16 LEU 23 H 0.13 0.52 -0.14 -0.55 8.37 8.33 2damA16 LEU 23 HA 0.08 -0.04 0.35 -0.75 4.35 3.99 2damA16 LEU 23 HB2 0.06 0.06 0.19 -0.04 1.64 1.91 2damA16 LEU 23 HB3 0.05 -0.05 0.06 -0.04 1.64 1.66 2damA16 LEU 23 HG 0.07 0.15 -0.02 -0.04 1.64 1.80 2damA16 LEU 23 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2damA16 LEU 23 HD23 0.07 -0.06 -0.05 -0.04 0.89 0.81 2damA16 GLN 24 H 0.10 0.47 0.02 -0.55 8.47 8.51 2damA16 GLN 24 HA 0.05 -0.00 0.37 -0.75 4.36 4.02 2damA16 GLN 24 HB2 0.10 0.11 0.21 -0.04 2.15 2.53 2damA16 GLN 24 HB3 0.11 -0.06 0.06 -0.04 2.02 2.09 2damA16 GLN 24 HG2 0.04 0.00 0.05 -0.04 2.40 2.45 2damA16 GLN 24 HG3 0.05 -0.01 0.03 -0.04 2.39 2.42 2damA16 GLN 24 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2damA16 GLN 24 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 2damA16 PHE 25 H 0.25 0.49 0.01 -0.55 8.34 8.54 2damA16 PHE 25 HA 0.01 -0.02 0.35 -0.75 4.62 4.21 2damA16 PHE 25 HB2 0.03 -0.09 0.03 -0.04 3.15 3.09 2damA16 PHE 25 HB3 0.03 0.14 0.08 -0.04 3.06 3.27 2damA16 PHE 25 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.11 2damA16 PHE 25 HE2 -0.04 -0.00 -0.40 -0.04 7.38 6.89 2damA16 PHE 25 HZ -0.03 0.12 -0.15 -0.04 7.32 7.22 2damA16 GLN 26 H 0.18 1.02 -0.14 -0.55 8.47 8.99 2damA16 GLN 26 HA -0.06 -0.17 0.43 -0.75 4.36 3.81 2damA16 GLN 26 HB2 0.10 -0.15 0.04 -0.04 2.15 2.10 2damA16 GLN 26 HB3 0.08 0.17 0.17 -0.04 2.02 2.41 2damA16 GLN 26 HG2 0.02 0.05 -0.28 -0.04 2.40 2.14 2damA16 GLN 26 HG3 0.00 -0.05 -0.10 -0.04 2.39 2.20 2damA16 GLN 26 HE21 0.02 0.37 -0.03 -0.04 6.97 7.30 2damA16 GLN 26 HE22 0.03 -0.09 -0.05 -0.04 7.69 7.55 2damA16 ASP 27 H 0.02 0.84 0.07 -0.55 8.40 8.78 2damA16 ASP 27 HA -0.02 -0.02 0.34 -0.75 4.63 4.17 2damA16 ASP 27 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 2damA16 ASP 27 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2damA16 LEU 28 H -0.06 0.61 -0.10 -0.55 8.37 8.27 2damA16 LEU 28 HA -0.06 0.01 0.41 -0.75 4.35 3.96 2damA16 LEU 28 HB2 -0.14 -0.01 0.16 -0.04 1.64 1.61 2damA16 LEU 28 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.48 2damA16 LEU 28 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 2damA16 LEU 28 HD13 0.05 -0.06 -0.26 -0.04 0.93 0.61 2damA16 LEU 28 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2damA16 THR 29 H -0.37 0.87 0.12 -0.55 8.28 8.34 2damA16 THR 29 HA -0.22 0.03 0.44 -0.75 4.39 3.89 2damA16 THR 29 HB -0.32 -0.06 0.02 -0.04 4.32 3.91 2damA16 THR 29 HG23 -1.27 -0.00 0.01 -0.04 1.22 -0.08 2damA16 GLY 30 H -0.15 0.14 0.19 -0.55 8.43 8.06 2damA16 GLY 30 HA2 -0.05 0.09 0.25 -0.51 4.01 3.78 2damA16 GLY 30 HA3 -0.06 0.17 0.81 -0.51 4.01 4.42 2damA16 ILE 31 H -0.09 -0.02 0.09 -0.55 8.25 7.68 2damA16 ILE 31 HA -0.03 0.09 0.52 -0.75 4.18 4.01 2damA16 ILE 31 HB -0.00 -0.03 0.06 -0.04 1.89 1.87 2damA16 ILE 31 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.41 2damA16 ILE 31 HG13 -0.07 0.04 -0.15 -0.04 1.21 0.99 2damA16 ILE 31 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2damA16 ILE 31 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 2damA16 GLU 32 H -0.01 0.15 0.18 -0.55 8.60 8.37 2damA16 GLU 32 HA 0.00 0.16 0.42 -0.75 4.29 4.12 2damA16 GLU 32 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 2damA16 GLU 32 HB3 -0.01 0.10 0.11 -0.04 1.99 2.16 2damA16 GLU 32 HG2 -0.01 -0.10 0.16 -0.04 2.34 2.35 2damA16 GLU 32 HG3 -0.00 -0.03 -0.11 -0.04 2.34 2.16 2damA16 SER 33 H 0.00 0.08 -0.07 -0.55 8.46 7.93 2damA16 SER 33 HA 0.01 0.13 0.59 -0.75 4.49 4.47 2damA16 SER 33 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 2damA16 SER 33 HB3 -0.00 -0.17 0.01 -0.04 3.93 3.73 2damA16 MET 34 H 0.03 0.28 0.19 -0.55 8.47 8.42 2damA16 MET 34 HA 0.06 0.15 0.30 -0.75 4.52 4.27 2damA16 MET 34 HB2 0.04 0.13 0.15 -0.04 2.15 2.44 2damA16 MET 34 HB3 0.04 -0.06 0.10 -0.04 2.03 2.07 2damA16 MET 34 HG2 0.08 -0.01 -0.06 -0.04 2.63 2.60 2damA16 MET 34 HG3 0.08 -0.09 0.02 -0.04 2.56 2.53 2damA16 MET 34 HE3 0.10 -0.00 -0.07 -0.04 2.10 2.09 2damA16 ASP 35 H 0.03 0.14 -0.09 -0.55 8.40 7.93 2damA16 ASP 35 HA 0.03 0.04 0.27 -0.75 4.63 4.21 2damA16 ASP 35 HB2 0.02 -0.01 0.08 -0.04 2.71 2.75 2damA16 ASP 35 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 2damA16 GLN 36 H 0.00 0.06 -0.42 -0.55 8.47 7.57 2damA16 GLN 36 HA -0.07 0.04 0.29 -0.75 4.36 3.86 2damA16 GLN 36 HB2 -0.00 0.13 0.09 -0.04 2.15 2.33 2damA16 GLN 36 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.96 2damA16 GLN 36 HG2 -0.05 -0.07 0.02 -0.04 2.40 2.25 2damA16 GLN 36 HG3 -0.05 0.02 0.02 -0.04 2.39 2.35 2damA16 GLN 36 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.89 2damA16 GLN 36 HE22 -0.18 0.04 0.01 -0.04 7.69 7.52 2damA16 CYS 37 H 0.06 0.40 -0.32 -0.55 8.50 8.09 2damA16 CYS 37 HA 0.32 0.07 0.42 -0.75 4.58 4.63 2damA16 CYS 37 HB2 0.12 0.14 0.22 -0.04 2.97 3.41 2damA16 CYS 37 HB3 0.21 -0.08 0.02 -0.04 2.97 3.08 2damA16 ARG 38 H -0.04 0.45 0.09 -0.55 8.46 8.41 2damA16 ARG 38 HA -0.63 -0.06 0.31 -0.75 4.34 3.21 2damA16 ARG 38 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.85 2damA16 ARG 38 HB3 -0.07 0.10 0.02 -0.04 1.80 1.80 2damA16 ARG 38 HG2 -0.70 -0.13 0.10 -0.04 1.67 0.90 2damA16 ARG 38 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 2damA16 ARG 38 HD2 -0.01 0.05 -0.10 -0.04 3.22 3.12 2damA16 ARG 38 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 2damA16 HIS 39 H 0.01 0.66 -0.76 -0.55 8.41 7.78 2damA16 HIS 39 HA -0.16 -0.04 0.44 -0.75 4.63 4.12 2damA16 HIS 39 HB2 -0.06 -0.08 -0.01 -0.04 3.26 3.08 2damA16 HIS 39 HB3 -0.05 0.19 0.13 -0.04 3.20 3.43 2damA16 HIS 39 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.81 2damA16 HIS 39 HE1 -0.02 0.02 -0.08 -0.04 7.75 7.63 2damA16 THR 40 H 0.10 0.63 0.16 -0.55 8.28 8.62 2damA16 THR 40 HA 0.10 0.03 0.40 -0.75 4.39 4.16 2damA16 THR 40 HB 0.14 0.12 0.23 -0.04 4.32 4.77 2damA16 THR 40 HG23 0.08 -0.05 -0.02 -0.04 1.22 1.19 2damA16 LEU 41 H -0.41 0.33 -0.85 -0.55 8.37 6.89 2damA16 LEU 41 HA -0.41 0.03 0.69 -0.75 4.35 3.91 2damA16 LEU 41 HB2 -0.93 0.10 0.06 -0.04 1.64 0.83 2damA16 LEU 41 HB3 -1.04 -0.09 -0.01 -0.04 1.64 0.46 2damA16 LEU 41 HG -1.24 0.08 -0.26 -0.04 1.64 0.18 2damA16 LEU 41 HD13 -0.48 0.01 -0.18 -0.04 0.93 0.24 2damA16 LEU 41 HD23 -0.29 -0.06 -0.23 -0.04 0.89 0.27 2damA16 GLU 42 H -0.74 1.16 0.32 -0.55 8.60 8.79 2damA16 GLU 42 HA -0.47 -0.06 0.40 -0.75 4.29 3.41 2damA16 GLU 42 HB2 -0.33 0.19 0.23 -0.04 2.09 2.13 2damA16 GLU 42 HB3 -0.18 0.03 -0.01 -0.04 1.99 1.79 2damA16 GLU 42 HG2 -0.32 -0.10 0.09 -0.04 2.34 1.96 2damA16 GLU 42 HG3 -0.10 -0.01 0.03 -0.04 2.34 2.22 2damA16 GLN 43 H -0.31 0.65 -0.27 -0.55 8.47 7.99 2damA16 GLN 43 HA -0.21 0.03 0.36 -0.75 4.36 3.78 2damA16 GLN 43 HB2 -0.26 -0.04 0.04 -0.04 2.15 1.85 2damA16 GLN 43 HB3 -0.42 0.10 0.08 -0.04 2.02 1.73 2damA16 GLN 43 HG2 -0.07 -0.01 -0.16 -0.04 2.40 2.12 2damA16 GLN 43 HG3 -0.21 0.01 -0.36 -0.04 2.39 1.80 2damA16 GLN 43 HE21 -0.46 -0.01 -0.13 -0.04 6.97 6.33 2damA16 GLN 43 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2damA16 HIS 44 H -0.08 0.38 -0.40 -0.55 8.41 7.76 2damA16 HIS 44 HA -0.06 0.19 0.78 -0.75 4.63 4.78 2damA16 HIS 44 HB2 -0.14 -0.00 0.19 -0.04 3.26 3.27 2damA16 HIS 44 HB3 -0.06 -0.12 0.14 -0.04 3.20 3.12 2damA16 HIS 44 HD2 -0.09 0.31 0.01 -0.04 6.97 7.16 2damA16 HIS 44 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 2damA16 ASN 45 H -0.08 0.25 -0.21 -0.55 8.53 7.94 2damA16 ASN 45 HA 0.10 0.08 0.31 -0.75 4.76 4.50 2damA16 ASN 45 HB2 0.04 0.06 -0.34 -0.04 2.88 2.60 2damA16 ASN 45 HB3 0.09 0.01 0.37 -0.04 2.79 3.22 2damA16 ASN 45 HD21 0.05 0.03 0.04 -0.04 7.03 7.10 2damA16 ASN 45 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 2damA16 TRP 46 H -0.18 0.45 -0.36 -0.55 7.97 7.33 2damA16 TRP 46 HA -0.09 -0.10 0.16 -0.75 4.62 3.83 2damA16 TRP 46 HB2 -0.03 0.33 0.04 -0.04 3.23 3.53 2damA16 TRP 46 HB3 -0.04 -0.06 0.17 -0.04 3.23 3.26 2damA16 TRP 46 HD1 -0.03 0.07 -0.27 -0.04 7.22 6.95 2damA16 TRP 46 HE1 -0.03 0.06 -0.00 -0.04 10.20 10.19 2damA16 TRP 46 HE3 -0.05 -0.00 0.01 -0.04 7.59 7.50 2damA16 TRP 46 HZ2 -0.01 0.05 -0.00 -0.04 7.44 7.43 2damA16 TRP 46 HZ3 -0.01 0.04 -0.04 -0.04 7.13 7.07 2damA16 TRP 46 HH2 -0.00 -0.00 -0.06 -0.04 7.19 7.08 2damA16 ASN 47 H -0.02 0.16 -0.23 -0.55 8.53 7.90 2damA16 ASN 47 HA 0.05 0.29 0.94 -0.75 4.76 5.29 2damA16 ASN 47 HB2 0.08 0.22 -0.06 -0.04 2.88 3.07 2damA16 ASN 47 HB3 -0.01 -0.29 0.20 -0.04 2.79 2.65 2damA16 ASN 47 HD21 0.05 -0.05 0.03 -0.04 7.03 7.02 2damA16 ASN 47 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2damA16 ILE 48 H 0.03 0.33 -0.10 -0.55 8.25 7.96 2damA16 ILE 48 HA -0.05 0.04 0.28 -0.75 4.18 3.70 2damA16 ILE 48 HB 0.07 0.02 0.09 -0.04 1.89 2.03 2damA16 ILE 48 HG12 0.11 -0.00 -0.03 -0.04 1.49 1.53 2damA16 ILE 48 HG13 0.08 0.00 -0.03 -0.04 1.21 1.23 2damA16 ILE 48 HG23 0.17 0.03 -0.15 -0.04 0.93 0.94 2damA16 ILE 48 HD13 0.14 0.00 0.03 -0.04 0.88 1.02 2damA16 GLU 49 H 0.02 0.10 -0.29 -0.55 8.60 7.88 2damA16 GLU 49 HA 0.01 0.09 0.31 -0.75 4.29 3.95 2damA16 GLU 49 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2damA16 GLU 49 HB3 -0.00 0.07 -0.07 -0.04 1.99 1.94 2damA16 GLU 49 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 2damA16 GLU 49 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2damA16 ALA 50 H -0.09 0.26 -0.26 -0.55 8.40 7.77 2damA16 ALA 50 HA -0.17 0.10 0.71 -0.75 4.34 4.22 2damA16 ALA 50 HB3 -0.24 -0.00 0.12 -0.04 1.41 1.26 2damA16 ALA 51 H -0.32 0.71 0.13 -0.55 8.40 8.38 2damA16 ALA 51 HA -0.29 0.15 0.35 -0.75 4.34 3.80 2damA16 ALA 51 HB3 -0.50 -0.02 -0.26 -0.04 1.41 0.59 2damA16 VAL 52 H 0.09 0.94 -0.15 -0.55 8.24 8.56 2damA16 VAL 52 HA 0.25 -0.00 0.36 -0.75 4.13 3.98 2damA16 VAL 52 HB 0.06 0.14 0.06 -0.04 2.12 2.34 2damA16 VAL 52 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2damA16 VAL 52 HG23 0.21 -0.06 -0.00 -0.04 0.95 1.05 2damA16 GLN 53 H -0.04 0.27 -0.33 -0.55 8.47 7.82 2damA16 GLN 53 HA 0.00 -0.00 0.47 -0.75 4.36 4.07 2damA16 GLN 53 HB2 -0.07 0.10 0.37 -0.04 2.15 2.52 2damA16 GLN 53 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 2damA16 GLN 53 HG2 -0.01 0.02 0.12 -0.04 2.40 2.49 2damA16 GLN 53 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.43 2damA16 GLN 53 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2damA16 GLN 53 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2damA16 ASP 54 H -0.11 0.61 0.12 -0.55 8.40 8.48 2damA16 ASP 54 HA 0.07 -0.09 0.28 -0.75 4.63 4.14 2damA16 ASP 54 HB2 0.01 0.06 0.03 -0.04 2.71 2.76 2damA16 ASP 54 HB3 0.16 0.06 -0.08 -0.04 2.70 2.81 2damA16 ARG 55 H 0.07 0.45 -0.73 -0.55 8.46 7.69 2damA16 ARG 55 HA 0.08 -0.04 0.40 -0.75 4.34 4.03 2damA16 ARG 55 HB2 0.23 -0.07 0.07 -0.04 1.90 2.09 2damA16 ARG 55 HB3 0.07 0.18 0.22 -0.04 1.80 2.24 2damA16 ARG 55 HG2 -0.09 -0.02 -0.05 -0.04 1.67 1.47 2damA16 ARG 55 HG3 -0.01 0.06 -0.29 -0.04 1.67 1.38 2damA16 ARG 55 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 2damA16 ARG 55 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 2damA16 LEU 56 H 0.02 0.60 0.19 -0.55 8.37 8.62 2damA16 LEU 56 HA -0.01 0.02 0.45 -0.75 4.35 4.06 2damA16 LEU 56 HB2 -0.00 0.03 0.26 -0.04 1.64 1.89 2damA16 LEU 56 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 2damA16 LEU 56 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 2damA16 LEU 56 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 2damA16 LEU 56 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2damA16 ASN 57 H 0.01 0.45 0.09 -0.55 8.53 8.54 2damA16 ASN 57 HA 0.01 -0.04 0.21 -0.75 4.76 4.18 2damA16 ASN 57 HB2 0.02 0.10 -0.29 -0.04 2.88 2.67 2damA16 ASN 57 HB3 0.02 -0.16 -0.23 -0.04 2.79 2.38 2damA16 ASN 57 HD21 0.01 -0.07 -0.12 -0.04 7.03 6.80 2damA16 ASN 57 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2damA16 GLU 58 H 0.03 0.37 -0.57 -0.55 8.60 7.88 2damA16 GLU 58 HA 0.03 0.01 0.34 -0.75 4.29 3.92 2damA16 GLU 58 HB2 0.01 0.31 -0.16 -0.04 2.09 2.21 2damA16 GLU 58 HB3 0.01 -0.03 0.24 -0.04 1.99 2.17 2damA16 GLU 58 HG2 0.01 -0.11 0.07 -0.04 2.34 2.27 2damA16 GLU 58 HG3 0.02 -0.13 0.05 -0.04 2.34 2.24 2damA16 GLN 59 H 0.03 -0.01 -0.12 -0.55 8.47 7.82 2damA16 GLN 59 HA 0.02 -0.16 0.28 -0.75 4.36 3.75 2damA16 GLN 59 HB2 0.01 0.14 -0.26 -0.04 2.15 2.01 2damA16 GLN 59 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 2damA16 GLN 59 HG2 0.02 -0.04 0.00 -0.04 2.40 2.34 2damA16 GLN 59 HG3 0.02 0.01 -0.06 -0.04 2.39 2.31 2damA16 GLN 59 HE21 0.02 0.00 -0.02 -0.04 6.97 6.92 2damA16 GLN 59 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2damA16 GLU 60 H 0.02 -0.12 -0.04 -0.55 8.60 7.92 2damA16 GLU 60 HA 0.01 0.35 1.00 -0.75 4.29 4.89 2damA16 GLU 60 HB2 0.01 0.11 -0.12 -0.04 2.09 2.05 2damA16 GLU 60 HB3 0.01 -0.12 0.06 -0.04 1.99 1.90 2damA16 GLU 60 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 2damA16 GLU 60 HG3 0.01 0.11 0.02 -0.04 2.34 2.44 2damA16 GLY 61 H 0.01 0.06 0.02 -0.55 8.43 7.98 2damA16 GLY 61 HA2 0.01 0.15 0.69 -0.51 4.01 4.35 2damA16 GLY 61 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 2damA16 SER 62 H 0.01 0.18 0.07 -0.55 8.46 8.17 2damA16 SER 62 HA 0.01 0.15 0.85 -0.75 4.49 4.75 2damA16 SER 62 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 2damA16 SER 62 HB3 0.00 0.09 0.02 -0.04 3.93 4.00 2damA16 GLY 63 H 0.01 0.16 0.16 -0.55 8.43 8.21 2damA16 GLY 63 HA2 0.00 0.21 0.88 -0.51 4.01 4.59 2damA16 GLY 63 HA3 0.00 0.04 0.26 -0.51 4.01 3.81 2damA16 PRO 64 HA 0.00 0.08 0.50 -0.51 4.44 4.50 2damA16 PRO 64 HB2 0.00 -0.03 -0.04 -0.04 2.28 2.17 2damA16 PRO 64 HB3 0.00 0.04 0.05 -0.04 2.02 2.06 2damA16 PRO 64 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2damA16 PRO 64 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2damA16 PRO 64 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2damA16 PRO 64 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 2damA16 SER 65 H -0.00 0.17 -0.07 -0.55 8.46 8.01 2damA16 SER 65 HA -0.00 0.08 0.63 -0.75 4.49 4.44 2damA16 SER 65 HB2 -0.00 0.06 -0.31 -0.04 3.95 3.65 2damA16 SER 65 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 2damA16 SER 66 H -0.00 0.12 0.01 -0.55 8.46 8.04 2damA16 SER 66 HA -0.00 -0.01 0.37 -0.75 4.49 4.10 2damA16 SER 66 HB2 -0.00 -0.03 -0.28 -0.04 3.95 3.59 2damA16 SER 66 HB3 -0.00 0.07 0.23 -0.04 3.93 4.18 2damA16 GLY 67 H -0.00 0.07 -0.03 -0.55 8.43 7.92 2damA16 GLY 67 HA2 -0.00 0.12 0.13 -0.51 4.01 3.74 2damA16 GLY 67 HA3 -0.00 0.03 0.16 -0.51 4.01 3.69