============================================================================= 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 -1.153 -3.669 0.824 -99.200 -91.000 HIS 39 0.900 -6.114 2.946 -3.856 -99.200 -91.000 HIS 44 0.900 -9.876 -1.839 4.277 -99.200 -91.000 TRP 46 1.040 -1.284 4.884 6.089 -99.200 -91.000 TRP6 46 1.020 0.805 4.340 5.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2damA12 GLY 1 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.62 2damA12 GLY 1 HA3 -0.01 -0.09 0.19 -0.51 4.01 3.59 2damA12 SER 2 H -0.01 0.10 0.08 -0.55 8.46 8.09 2damA12 SER 2 HA -0.03 0.03 0.60 -0.75 4.49 4.34 2damA12 SER 2 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 2damA12 SER 2 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 2damA12 SER 3 H -0.03 0.15 0.09 -0.55 8.46 8.12 2damA12 SER 3 HA -0.02 0.11 0.70 -0.75 4.49 4.52 2damA12 SER 3 HB2 -0.02 0.10 -0.36 -0.04 3.95 3.63 2damA12 SER 3 HB3 -0.03 -0.03 0.01 -0.04 3.93 3.85 2damA12 GLY 4 H -0.03 0.15 0.05 -0.55 8.43 8.05 2damA12 GLY 4 HA2 -0.05 -0.07 0.42 -0.51 4.01 3.80 2damA12 GLY 4 HA3 -0.03 0.03 0.35 -0.51 4.01 3.85 2damA12 SER 5 H -0.08 0.13 0.36 -0.55 8.46 8.33 2damA12 SER 5 HA -0.05 0.18 0.76 -0.75 4.49 4.63 2damA12 SER 5 HB2 -0.05 0.01 0.04 -0.04 3.95 3.91 2damA12 SER 5 HB3 -0.04 0.08 -0.21 -0.04 3.93 3.72 2damA12 SER 6 H -0.05 0.37 0.15 -0.55 8.46 8.37 2damA12 SER 6 HA -0.16 0.04 0.72 -0.75 4.49 4.34 2damA12 SER 6 HB2 -0.05 -0.04 -0.21 -0.04 3.95 3.60 2damA12 SER 6 HB3 -0.03 0.08 -0.04 -0.04 3.93 3.90 2damA12 GLY 7 H -0.12 0.06 0.09 -0.55 8.43 7.91 2damA12 GLY 7 HA2 0.01 -0.03 0.41 -0.51 4.01 3.88 2damA12 GLY 7 HA3 0.01 0.09 0.37 -0.51 4.01 3.97 2damA12 ALA 8 H -0.02 0.21 0.13 -0.55 8.40 8.18 2damA12 ALA 8 HA -0.01 0.13 0.42 -0.75 4.34 4.13 2damA12 ALA 8 HB3 -0.03 -0.00 -0.24 -0.04 1.41 1.10 2damA12 PRO 9 HA 0.00 0.09 0.58 -0.51 4.44 4.60 2damA12 PRO 9 HB2 -0.00 0.03 0.15 -0.04 2.28 2.42 2damA12 PRO 9 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2damA12 PRO 9 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 2damA12 PRO 9 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2damA12 PRO 9 HD2 -0.01 0.13 0.14 -0.04 3.68 3.89 2damA12 PRO 9 HD3 -0.01 0.13 0.17 -0.04 3.65 3.91 2damA12 GLU 10 H -0.01 0.30 0.30 -0.55 8.60 8.64 2damA12 GLU 10 HA -0.02 0.19 0.93 -0.75 4.29 4.64 2damA12 GLU 10 HB2 -0.04 -0.03 -0.07 -0.04 2.09 1.91 2damA12 GLU 10 HB3 -0.03 0.12 -0.05 -0.04 1.99 1.98 2damA12 GLU 10 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 2damA12 GLU 10 HG3 -0.02 -0.01 0.10 -0.04 2.34 2.36 2damA12 GLU 11 H -0.01 0.12 0.16 -0.55 8.60 8.32 2damA12 GLU 11 HA 0.00 0.21 0.96 -0.75 4.29 4.71 2damA12 GLU 11 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 2damA12 GLU 11 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.98 2damA12 GLU 11 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2damA12 GLU 11 HG3 0.00 0.08 -0.26 -0.04 2.34 2.12 2damA12 ARG 12 H 0.00 0.03 0.11 -0.55 8.46 8.05 2damA12 ARG 12 HA 0.00 -0.05 0.38 -0.75 4.34 3.92 2damA12 ARG 12 HB2 -0.00 -0.06 -0.40 -0.04 1.90 1.40 2damA12 ARG 12 HB3 -0.01 0.21 0.11 -0.04 1.80 2.07 2damA12 ARG 12 HG2 0.00 -0.13 0.15 -0.04 1.67 1.66 2damA12 ARG 12 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 2damA12 ARG 12 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2damA12 ARG 12 HD3 -0.01 0.06 -0.00 -0.04 3.22 3.22 2damA12 ASP 13 H 0.01 0.01 0.14 -0.55 8.40 8.01 2damA12 ASP 13 HA 0.02 -0.03 0.30 -0.75 4.63 4.17 2damA12 ASP 13 HB2 0.01 0.08 0.04 -0.04 2.71 2.79 2damA12 ASP 13 HB3 0.02 -0.09 0.11 -0.04 2.70 2.71 2damA12 LEU 14 H 0.03 -0.03 0.12 -0.55 8.37 7.95 2damA12 LEU 14 HA -0.05 0.16 0.34 -0.75 4.35 4.05 2damA12 LEU 14 HB2 0.03 -0.03 0.06 -0.04 1.64 1.67 2damA12 LEU 14 HB3 -0.13 -0.14 0.19 -0.04 1.64 1.51 2damA12 LEU 14 HG 0.10 0.02 0.07 -0.04 1.64 1.79 2damA12 LEU 14 HD13 0.39 -0.01 0.00 -0.04 0.93 1.28 2damA12 LEU 14 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 2damA12 THR 15 H -0.17 0.05 0.18 -0.55 8.28 7.79 2damA12 THR 15 HA -0.06 0.31 0.86 -0.75 4.39 4.75 2damA12 THR 15 HB -0.08 0.05 0.11 -0.04 4.32 4.36 2damA12 THR 15 HG23 -0.12 0.07 -0.02 -0.04 1.22 1.12 2damA12 GLN 16 H -0.04 0.26 0.12 -0.55 8.47 8.26 2damA12 GLN 16 HA -0.02 0.09 0.29 -0.75 4.36 3.97 2damA12 GLN 16 HB2 -0.02 0.04 0.16 -0.04 2.15 2.29 2damA12 GLN 16 HB3 -0.02 0.02 0.04 -0.04 2.02 2.01 2damA12 GLN 16 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.38 2damA12 GLN 16 HG3 -0.01 0.05 0.03 -0.04 2.39 2.43 2damA12 GLN 16 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2damA12 GLN 16 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 2damA12 GLU 17 H -0.06 0.11 -0.13 -0.55 8.60 7.98 2damA12 GLU 17 HA -0.03 0.08 0.33 -0.75 4.29 3.92 2damA12 GLU 17 HB2 -0.06 -0.02 0.10 -0.04 2.09 2.07 2damA12 GLU 17 HB3 -0.11 0.04 0.05 -0.04 1.99 1.94 2damA12 GLU 17 HG2 -0.03 0.00 0.06 -0.04 2.34 2.33 2damA12 GLU 17 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 2damA12 GLN 18 H -0.19 0.05 -0.19 -0.55 8.47 7.60 2damA12 GLN 18 HA -0.33 0.05 0.41 -0.75 4.36 3.73 2damA12 GLN 18 HB2 -0.34 -0.03 0.27 -0.04 2.15 2.00 2damA12 GLN 18 HB3 -1.00 -0.00 0.06 -0.04 2.02 1.04 2damA12 GLN 18 HG2 -0.43 0.01 0.13 -0.04 2.40 2.07 2damA12 GLN 18 HG3 -0.66 0.01 0.12 -0.04 2.39 1.82 2damA12 GLN 18 HE21 -1.51 0.01 0.07 -0.04 6.97 5.49 2damA12 GLN 18 HE22 -2.47 0.02 0.05 -0.04 7.69 5.25 2damA12 THR 19 H -0.06 0.63 -0.02 -0.55 8.28 8.28 2damA12 THR 19 HA 0.15 -0.06 0.35 -0.75 4.39 4.08 2damA12 THR 19 HB 0.01 0.14 0.05 -0.04 4.32 4.48 2damA12 THR 19 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.12 2damA12 GLU 20 H 0.02 0.71 -0.30 -0.55 8.60 8.49 2damA12 GLU 20 HA 0.06 -0.03 0.40 -0.75 4.29 3.96 2damA12 GLU 20 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 2damA12 GLU 20 HB3 0.01 0.13 0.17 -0.04 1.99 2.26 2damA12 GLU 20 HG2 0.04 0.09 -0.03 -0.04 2.34 2.40 2damA12 GLU 20 HG3 0.05 -0.10 -0.32 -0.04 2.34 1.93 2damA12 LYS 21 H 0.09 0.59 0.07 -0.55 8.42 8.61 2damA12 LYS 21 HA 0.13 -0.02 0.41 -0.75 4.32 4.08 2damA12 LYS 21 HB2 0.20 0.17 0.27 -0.04 1.87 2.46 2damA12 LYS 21 HB3 0.36 -0.12 0.00 -0.04 1.79 2.00 2damA12 LYS 21 HG2 0.11 -0.05 0.08 -0.04 1.46 1.56 2damA12 LYS 21 HG3 0.08 0.05 0.05 -0.04 1.46 1.59 2damA12 LYS 21 HD2 0.15 0.05 0.04 -0.04 1.69 1.89 2damA12 LYS 21 HD3 0.24 -0.13 -0.02 -0.04 1.68 1.72 2damA12 LYS 21 HE2 0.10 0.00 0.06 -0.04 2.99 3.11 2damA12 LYS 21 HE3 0.08 -0.05 0.03 -0.04 2.99 3.01 2damA12 LEU 22 H 0.27 0.45 -0.33 -0.55 8.37 8.21 2damA12 LEU 22 HA 0.17 -0.06 0.40 -0.75 4.35 4.10 2damA12 LEU 22 HB2 0.26 0.13 0.19 -0.04 1.64 2.19 2damA12 LEU 22 HB3 0.15 0.01 0.03 -0.04 1.64 1.79 2damA12 LEU 22 HG 0.17 -0.03 -0.02 -0.04 1.64 1.73 2damA12 LEU 22 HD13 0.20 -0.00 0.01 -0.04 0.93 1.09 2damA12 LEU 22 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 2damA12 LEU 23 H 0.12 0.55 0.06 -0.55 8.37 8.56 2damA12 LEU 23 HA 0.07 -0.02 0.33 -0.75 4.35 3.98 2damA12 LEU 23 HB2 0.06 0.08 0.11 -0.04 1.64 1.86 2damA12 LEU 23 HB3 0.05 -0.03 0.07 -0.04 1.64 1.69 2damA12 LEU 23 HG 0.07 0.16 0.14 -0.04 1.64 1.96 2damA12 LEU 23 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2damA12 LEU 23 HD23 0.07 -0.06 0.01 -0.04 0.89 0.87 2damA12 GLN 24 H 0.10 0.46 -0.32 -0.55 8.47 8.16 2damA12 GLN 24 HA 0.06 0.02 0.34 -0.75 4.36 4.02 2damA12 GLN 24 HB2 0.11 0.14 0.18 -0.04 2.15 2.55 2damA12 GLN 24 HB3 0.10 -0.05 0.02 -0.04 2.02 2.05 2damA12 GLN 24 HG2 0.05 -0.01 0.03 -0.04 2.40 2.42 2damA12 GLN 24 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 2damA12 GLN 24 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 2damA12 GLN 24 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2damA12 PHE 25 H 0.24 0.47 0.07 -0.55 8.34 8.56 2damA12 PHE 25 HA 0.00 -0.03 0.36 -0.75 4.62 4.20 2damA12 PHE 25 HB2 0.01 -0.02 0.14 -0.04 3.15 3.24 2damA12 PHE 25 HB3 -0.00 0.03 0.18 -0.04 3.06 3.22 2damA12 PHE 25 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.10 2damA12 PHE 25 HE2 -0.03 0.01 -0.40 -0.04 7.38 6.92 2damA12 PHE 25 HZ -0.01 0.12 -0.16 -0.04 7.32 7.23 2damA12 GLN 26 H 0.20 0.73 -0.06 -0.55 8.47 8.80 2damA12 GLN 26 HA -0.02 -0.14 0.30 -0.75 4.36 3.75 2damA12 GLN 26 HB2 0.10 0.08 -0.06 -0.04 2.15 2.22 2damA12 GLN 26 HB3 0.04 0.06 -0.02 -0.04 2.02 2.06 2damA12 GLN 26 HG2 0.03 0.17 -0.01 -0.04 2.40 2.54 2damA12 GLN 26 HG3 0.09 -0.16 -0.06 -0.04 2.39 2.21 2damA12 GLN 26 HE21 0.03 0.08 -0.11 -0.04 6.97 6.93 2damA12 GLN 26 HE22 0.03 -0.06 0.02 -0.04 7.69 7.63 2damA12 ASP 27 H 0.01 0.67 -0.13 -0.55 8.40 8.41 2damA12 ASP 27 HA -0.02 -0.04 0.32 -0.75 4.63 4.13 2damA12 ASP 27 HB2 0.01 0.12 0.17 -0.04 2.71 2.98 2damA12 ASP 27 HB3 -0.01 -0.00 0.11 -0.04 2.70 2.76 2damA12 LEU 28 H -0.05 0.66 0.04 -0.55 8.37 8.47 2damA12 LEU 28 HA -0.06 -0.05 0.35 -0.75 4.35 3.83 2damA12 LEU 28 HB2 -0.13 -0.05 0.20 -0.04 1.64 1.62 2damA12 LEU 28 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 2damA12 LEU 28 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2damA12 LEU 28 HD13 0.05 -0.07 -0.24 -0.04 0.93 0.63 2damA12 LEU 28 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2damA12 THR 29 H -0.42 0.59 0.08 -0.55 8.28 7.97 2damA12 THR 29 HA -0.25 -0.00 0.38 -0.75 4.39 3.75 2damA12 THR 29 HB -0.38 -0.05 -0.02 -0.04 4.32 3.82 2damA12 THR 29 HG23 -1.62 -0.04 -0.04 -0.04 1.22 -0.52 2damA12 GLY 30 H -0.17 0.28 0.14 -0.55 8.43 8.14 2damA12 GLY 30 HA2 -0.06 0.07 0.29 -0.51 4.01 3.80 2damA12 GLY 30 HA3 -0.07 0.15 0.86 -0.51 4.01 4.43 2damA12 ILE 31 H -0.10 -0.05 0.06 -0.55 8.25 7.61 2damA12 ILE 31 HA -0.03 0.10 0.43 -0.75 4.18 3.93 2damA12 ILE 31 HB 0.00 -0.05 -0.03 -0.04 1.89 1.77 2damA12 ILE 31 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.40 2damA12 ILE 31 HG13 -0.06 0.06 -0.15 -0.04 1.21 1.01 2damA12 ILE 31 HG23 0.02 -0.05 -0.20 -0.04 0.93 0.65 2damA12 ILE 31 HD13 0.04 0.00 -0.13 -0.04 0.88 0.75 2damA12 GLU 32 H -0.01 0.06 0.14 -0.55 8.60 8.24 2damA12 GLU 32 HA 0.00 0.25 0.71 -0.75 4.29 4.49 2damA12 GLU 32 HB2 -0.00 -0.05 0.18 -0.04 2.09 2.17 2damA12 GLU 32 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2damA12 GLU 32 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.32 2damA12 GLU 32 HG3 -0.01 0.09 0.01 -0.04 2.34 2.39 2damA12 SER 33 H 0.00 0.11 0.09 -0.55 8.46 8.11 2damA12 SER 33 HA 0.01 0.09 0.45 -0.75 4.49 4.28 2damA12 SER 33 HB2 -0.01 0.09 0.18 -0.04 3.95 4.18 2damA12 SER 33 HB3 -0.00 -0.22 0.11 -0.04 3.93 3.77 2damA12 MET 34 H 0.02 0.25 0.27 -0.55 8.47 8.47 2damA12 MET 34 HA 0.05 0.12 0.28 -0.75 4.52 4.21 2damA12 MET 34 HB2 0.04 0.13 0.16 -0.04 2.15 2.44 2damA12 MET 34 HB3 0.04 -0.04 0.10 -0.04 2.03 2.09 2damA12 MET 34 HG2 0.06 0.01 -0.04 -0.04 2.63 2.62 2damA12 MET 34 HG3 0.05 -0.14 -0.00 -0.04 2.56 2.43 2damA12 MET 34 HE3 0.08 -0.02 -0.02 -0.04 2.10 2.11 2damA12 ASP 35 H 0.02 0.10 -0.25 -0.55 8.40 7.72 2damA12 ASP 35 HA 0.02 0.05 0.28 -0.75 4.63 4.22 2damA12 ASP 35 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 2damA12 ASP 35 HB3 0.01 0.09 -0.12 -0.04 2.70 2.64 2damA12 GLN 36 H 0.00 0.14 -0.30 -0.55 8.47 7.77 2damA12 GLN 36 HA -0.06 0.05 0.31 -0.75 4.36 3.90 2damA12 GLN 36 HB2 0.00 0.18 0.11 -0.04 2.15 2.40 2damA12 GLN 36 HB3 0.01 0.04 -0.06 -0.04 2.02 1.97 2damA12 GLN 36 HG2 -0.10 0.07 0.03 -0.04 2.40 2.37 2damA12 GLN 36 HG3 -0.06 -0.08 0.02 -0.04 2.39 2.23 2damA12 GLN 36 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.96 2damA12 GLN 36 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 2damA12 CYS 37 H 0.06 0.32 -0.39 -0.55 8.50 7.93 2damA12 CYS 37 HA 0.33 0.07 0.37 -0.75 4.58 4.59 2damA12 CYS 37 HB2 0.09 0.12 0.18 -0.04 2.97 3.32 2damA12 CYS 37 HB3 0.16 -0.07 0.00 -0.04 2.97 3.02 2damA12 ARG 38 H -0.06 0.51 0.11 -0.55 8.46 8.47 2damA12 ARG 38 HA -0.63 -0.07 0.31 -0.75 4.34 3.19 2damA12 ARG 38 HB2 -0.07 0.01 0.08 -0.04 1.90 1.88 2damA12 ARG 38 HB3 -0.08 0.10 0.01 -0.04 1.80 1.79 2damA12 ARG 38 HG2 -0.38 -0.05 0.05 -0.04 1.67 1.25 2damA12 ARG 38 HG3 -0.33 -0.05 0.06 -0.04 1.67 1.31 2damA12 ARG 38 HD2 0.20 -0.03 -0.01 -0.04 3.22 3.34 2damA12 ARG 38 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 2damA12 HIS 39 H 0.00 0.55 -0.79 -0.55 8.41 7.62 2damA12 HIS 39 HA -0.15 -0.04 0.38 -0.75 4.63 4.08 2damA12 HIS 39 HB2 -0.06 -0.07 0.01 -0.04 3.26 3.10 2damA12 HIS 39 HB3 -0.06 0.17 0.17 -0.04 3.20 3.44 2damA12 HIS 39 HD2 -0.04 -0.04 -0.04 -0.04 6.97 6.80 2damA12 HIS 39 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.66 2damA12 THR 40 H 0.13 0.61 0.15 -0.55 8.28 8.62 2damA12 THR 40 HA -0.01 0.03 0.36 -0.75 4.39 4.01 2damA12 THR 40 HB 0.02 0.07 0.17 -0.04 4.32 4.53 2damA12 THR 40 HG23 0.08 -0.05 -0.09 -0.04 1.22 1.12 2damA12 LEU 41 H -0.51 0.53 -0.52 -0.55 8.37 7.32 2damA12 LEU 41 HA -0.45 -0.06 0.42 -0.75 4.35 3.50 2damA12 LEU 41 HB2 -0.96 0.10 0.06 -0.04 1.64 0.79 2damA12 LEU 41 HB3 -1.03 -0.10 -0.00 -0.04 1.64 0.47 2damA12 LEU 41 HG -1.27 0.05 -0.17 -0.04 1.64 0.20 2damA12 LEU 41 HD13 -0.49 0.01 -0.19 -0.04 0.93 0.23 2damA12 LEU 41 HD23 -0.26 -0.05 -0.17 -0.04 0.89 0.37 2damA12 GLU 42 H -0.79 0.93 0.25 -0.55 8.60 8.45 2damA12 GLU 42 HA -0.42 -0.12 0.39 -0.75 4.29 3.39 2damA12 GLU 42 HB2 -0.31 0.25 0.23 -0.04 2.09 2.21 2damA12 GLU 42 HB3 -0.15 0.01 -0.01 -0.04 1.99 1.81 2damA12 GLU 42 HG2 -0.38 -0.12 0.12 -0.04 2.34 1.92 2damA12 GLU 42 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.27 2damA12 GLN 43 H -0.33 0.77 -0.39 -0.55 8.47 7.97 2damA12 GLN 43 HA -0.20 -0.00 0.36 -0.75 4.36 3.77 2damA12 GLN 43 HB2 -0.31 0.15 0.08 -0.04 2.15 2.03 2damA12 GLN 43 HB3 -0.23 -0.02 -0.02 -0.04 2.02 1.71 2damA12 GLN 43 HG2 -0.31 -0.06 0.01 -0.04 2.40 2.00 2damA12 GLN 43 HG3 -0.75 -0.02 -0.08 -0.04 2.39 1.51 2damA12 GLN 43 HE21 -0.17 0.01 0.01 -0.04 6.97 6.78 2damA12 GLN 43 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.49 2damA12 HIS 44 H -0.07 0.41 0.02 -0.55 8.41 8.23 2damA12 HIS 44 HA -0.06 0.07 0.46 -0.75 4.63 4.35 2damA12 HIS 44 HB2 -0.13 0.12 0.19 -0.04 3.26 3.41 2damA12 HIS 44 HB3 -0.06 -0.13 0.06 -0.04 3.20 3.03 2damA12 HIS 44 HD2 -0.05 0.10 -0.05 -0.04 6.97 6.92 2damA12 HIS 44 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2damA12 ASN 45 H -0.07 0.28 -0.84 -0.55 8.53 7.36 2damA12 ASN 45 HA 0.09 0.12 0.28 -0.75 4.76 4.49 2damA12 ASN 45 HB2 0.04 0.08 -0.32 -0.04 2.88 2.64 2damA12 ASN 45 HB3 0.08 -0.01 0.43 -0.04 2.79 3.26 2damA12 ASN 45 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 2damA12 ASN 45 HD22 0.04 -0.04 0.01 -0.04 7.74 7.72 2damA12 TRP 46 H -0.19 0.21 -0.60 -0.55 7.97 6.84 2damA12 TRP 46 HA -0.09 -0.11 0.15 -0.75 4.62 3.81 2damA12 TRP 46 HB2 -0.03 0.16 -0.16 -0.04 3.23 3.16 2damA12 TRP 46 HB3 -0.04 -0.04 0.14 -0.04 3.23 3.26 2damA12 TRP 46 HD1 -0.03 0.06 -0.10 -0.04 7.22 7.11 2damA12 TRP 46 HE1 -0.03 0.05 0.04 -0.04 10.20 10.22 2damA12 TRP 46 HE3 -0.04 0.01 -0.02 -0.04 7.59 7.50 2damA12 TRP 46 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.44 2damA12 TRP 46 HZ3 -0.01 0.07 -0.11 -0.04 7.13 7.04 2damA12 TRP 46 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.07 2damA12 ASN 47 H -0.04 0.14 -0.34 -0.55 8.53 7.74 2damA12 ASN 47 HA 0.06 0.28 0.94 -0.75 4.76 5.28 2damA12 ASN 47 HB2 0.06 0.17 -0.20 -0.04 2.88 2.88 2damA12 ASN 47 HB3 -0.03 -0.31 0.16 -0.04 2.79 2.57 2damA12 ASN 47 HD21 0.02 -0.11 0.03 -0.04 7.03 6.93 2damA12 ASN 47 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2damA12 ILE 48 H 0.04 0.29 -0.11 -0.55 8.25 7.92 2damA12 ILE 48 HA 0.00 0.02 0.29 -0.75 4.18 3.74 2damA12 ILE 48 HB 0.08 0.01 0.10 -0.04 1.89 2.04 2damA12 ILE 48 HG12 0.15 -0.02 0.05 -0.04 1.49 1.63 2damA12 ILE 48 HG13 0.08 -0.05 0.01 -0.04 1.21 1.22 2damA12 ILE 48 HG23 0.16 0.03 -0.16 -0.04 0.93 0.92 2damA12 ILE 48 HD13 0.14 -0.03 0.12 -0.04 0.88 1.07 2damA12 GLU 49 H 0.02 0.10 -0.27 -0.55 8.60 7.90 2damA12 GLU 49 HA 0.01 0.07 0.31 -0.75 4.29 3.93 2damA12 GLU 49 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 2damA12 GLU 49 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.93 2damA12 GLU 49 HG2 0.01 -0.01 0.04 -0.04 2.34 2.33 2damA12 GLU 49 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2damA12 ALA 50 H -0.11 0.21 -0.25 -0.55 8.40 7.71 2damA12 ALA 50 HA -0.28 0.09 0.65 -0.75 4.34 4.05 2damA12 ALA 50 HB3 -0.58 -0.00 0.12 -0.04 1.41 0.90 2damA12 ALA 51 H -0.22 0.71 0.08 -0.55 8.40 8.43 2damA12 ALA 51 HA -0.03 0.09 0.28 -0.75 4.34 3.93 2damA12 ALA 51 HB3 -0.40 -0.03 -0.30 -0.04 1.41 0.64 2damA12 VAL 52 H 0.13 0.99 -0.19 -0.55 8.24 8.62 2damA12 VAL 52 HA 0.24 -0.02 0.33 -0.75 4.13 3.92 2damA12 VAL 52 HB 0.06 0.18 0.06 -0.04 2.12 2.38 2damA12 VAL 52 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2damA12 VAL 52 HG23 0.17 -0.06 -0.05 -0.04 0.95 0.97 2damA12 GLN 53 H -0.03 0.37 -0.27 -0.55 8.47 7.99 2damA12 GLN 53 HA 0.01 -0.00 0.50 -0.75 4.36 4.11 2damA12 GLN 53 HB2 -0.10 0.16 0.35 -0.04 2.15 2.53 2damA12 GLN 53 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.97 2damA12 GLN 53 HG2 -0.01 -0.04 0.08 -0.04 2.40 2.39 2damA12 GLN 53 HG3 -0.03 0.08 0.12 -0.04 2.39 2.52 2damA12 GLN 53 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 2damA12 GLN 53 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2damA12 ASP 54 H -0.03 0.55 0.06 -0.55 8.40 8.44 2damA12 ASP 54 HA 0.11 -0.05 0.30 -0.75 4.63 4.24 2damA12 ASP 54 HB2 0.38 -0.04 0.05 -0.04 2.71 3.06 2damA12 ASP 54 HB3 0.19 0.08 0.00 -0.04 2.70 2.94 2damA12 ARG 55 H 0.11 0.34 -0.90 -0.55 8.46 7.45 2damA12 ARG 55 HA 0.11 0.01 0.52 -0.75 4.34 4.23 2damA12 ARG 55 HB2 0.32 -0.14 -0.01 -0.04 1.90 2.03 2damA12 ARG 55 HB3 0.12 0.13 0.20 -0.04 1.80 2.21 2damA12 ARG 55 HG2 -0.21 -0.12 -0.05 -0.04 1.67 1.25 2damA12 ARG 55 HG3 -0.04 0.11 -0.40 -0.04 1.67 1.30 2damA12 ARG 55 HD2 0.03 0.05 0.02 -0.04 3.22 3.29 2damA12 ARG 55 HD3 0.02 -0.12 -0.06 -0.04 3.22 3.03 2damA12 LEU 56 H 0.03 0.67 0.23 -0.55 8.37 8.75 2damA12 LEU 56 HA -0.01 0.04 0.46 -0.75 4.35 4.09 2damA12 LEU 56 HB2 0.00 0.03 0.26 -0.04 1.64 1.88 2damA12 LEU 56 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 2damA12 LEU 56 HG -0.04 0.01 0.03 -0.04 1.64 1.60 2damA12 LEU 56 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 2damA12 LEU 56 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2damA12 ASN 57 H 0.02 0.56 0.15 -0.55 8.53 8.71 2damA12 ASN 57 HA 0.01 -0.06 0.26 -0.75 4.76 4.23 2damA12 ASN 57 HB2 0.04 0.07 -0.06 -0.04 2.88 2.88 2damA12 ASN 57 HB3 0.03 -0.09 -0.15 -0.04 2.79 2.54 2damA12 ASN 57 HD21 0.04 -0.04 -0.31 -0.04 7.03 6.68 2damA12 ASN 57 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 2damA12 GLU 58 H 0.04 0.23 -0.57 -0.55 8.60 7.75 2damA12 GLU 58 HA 0.03 0.06 0.25 -0.75 4.29 3.89 2damA12 GLU 58 HB2 0.01 0.28 -0.18 -0.04 2.09 2.16 2damA12 GLU 58 HB3 0.01 -0.04 0.18 -0.04 1.99 2.10 2damA12 GLU 58 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 2damA12 GLU 58 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 2damA12 GLN 59 H 0.03 0.05 -0.10 -0.55 8.47 7.90 2damA12 GLN 59 HA 0.02 0.08 0.46 -0.75 4.36 4.16 2damA12 GLN 59 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 2damA12 GLN 59 HB3 0.02 0.01 0.07 -0.04 2.02 2.07 2damA12 GLN 59 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 2damA12 GLN 59 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2damA12 GLN 59 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2damA12 GLN 59 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2damA12 GLU 60 H 0.01 0.11 0.17 -0.55 8.60 8.34 2damA12 GLU 60 HA 0.01 -0.06 0.39 -0.75 4.29 3.87 2damA12 GLU 60 HB2 0.01 -0.02 -0.28 -0.04 2.09 1.76 2damA12 GLU 60 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2damA12 GLU 60 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 2damA12 GLU 60 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2damA12 GLY 61 H 0.00 0.12 -0.08 -0.55 8.43 7.92 2damA12 GLY 61 HA2 0.00 -0.02 0.42 -0.51 4.01 3.90 2damA12 GLY 61 HA3 0.01 0.12 0.25 -0.51 4.01 3.88 2damA12 SER 62 H -0.00 0.20 0.16 -0.55 8.46 8.27 2damA12 SER 62 HA -0.00 0.27 1.00 -0.75 4.49 5.00 2damA12 SER 62 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 2damA12 SER 62 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 2damA12 GLY 63 H -0.01 0.14 -0.02 -0.55 8.43 8.00 2damA12 GLY 63 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 2damA12 GLY 63 HA3 -0.01 0.07 0.44 -0.51 4.01 4.00 2damA12 PRO 64 HA -0.01 0.13 0.54 -0.51 4.44 4.59 2damA12 PRO 64 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2damA12 PRO 64 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2damA12 PRO 64 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2damA12 PRO 64 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 2damA12 PRO 64 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 2damA12 PRO 64 HD3 -0.01 0.08 0.14 -0.04 3.65 3.82 2damA12 SER 65 H -0.01 0.11 0.00 -0.55 8.46 8.02 2damA12 SER 65 HA -0.01 0.02 0.40 -0.75 4.49 4.15 2damA12 SER 65 HB2 -0.01 0.15 -0.44 -0.04 3.95 3.61 2damA12 SER 65 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.00 2damA12 SER 66 H -0.01 0.32 0.20 -0.55 8.46 8.43 2damA12 SER 66 HA -0.01 0.10 0.40 -0.75 4.49 4.23 2damA12 SER 66 HB2 -0.01 -0.01 -0.40 -0.04 3.95 3.49 2damA12 SER 66 HB3 -0.01 0.00 -0.07 -0.04 3.93 3.81 2damA12 GLY 67 H -0.01 0.20 0.07 -0.55 8.43 8.14 2damA12 GLY 67 HA2 -0.00 0.07 0.21 -0.51 4.01 3.77 2damA12 GLY 67 HA3 -0.00 0.15 0.34 -0.51 4.01 3.98