============================================================================= 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 -0.913 -3.825 0.876 -99.200 -91.000 HIS 39 0.900 -6.184 3.027 -3.756 -99.200 -91.000 HIS 44 0.900 -9.971 -1.634 4.473 -99.200 -91.000 TRP 46 1.040 -1.069 4.791 6.015 -99.200 -91.000 TRP6 46 1.020 0.984 4.215 5.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2damA18 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.60 2damA18 GLY 1 HA3 -0.00 -0.07 0.22 -0.51 4.01 3.65 2damA18 SER 2 H -0.00 0.25 0.08 -0.55 8.46 8.25 2damA18 SER 2 HA -0.00 -0.02 0.41 -0.75 4.49 4.13 2damA18 SER 2 HB2 0.00 0.05 -0.45 -0.04 3.95 3.51 2damA18 SER 2 HB3 0.00 -0.05 -0.08 -0.04 3.93 3.76 2damA18 SER 3 H 0.00 0.07 0.10 -0.55 8.46 8.08 2damA18 SER 3 HA 0.00 -0.00 0.37 -0.75 4.49 4.10 2damA18 SER 3 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2damA18 SER 3 HB3 0.00 -0.05 -0.15 -0.04 3.93 3.70 2damA18 GLY 4 H 0.00 0.15 0.17 -0.55 8.43 8.20 2damA18 GLY 4 HA2 0.00 0.20 0.89 -0.51 4.01 4.60 2damA18 GLY 4 HA3 0.00 0.00 0.26 -0.51 4.01 3.77 2damA18 SER 5 H 0.00 0.27 0.10 -0.55 8.46 8.28 2damA18 SER 5 HA 0.01 0.12 0.76 -0.75 4.49 4.62 2damA18 SER 5 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 2damA18 SER 5 HB3 0.00 0.06 -0.23 -0.04 3.93 3.72 2damA18 SER 6 H 0.01 0.21 -0.04 -0.55 8.46 8.09 2damA18 SER 6 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2damA18 SER 6 HB2 -0.01 -0.03 -0.21 -0.04 3.95 3.66 2damA18 SER 6 HB3 -0.01 0.01 0.18 -0.04 3.93 4.07 2damA18 GLY 7 H 0.01 0.16 -0.08 -0.55 8.43 7.97 2damA18 GLY 7 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2damA18 GLY 7 HA3 0.01 0.16 0.62 -0.51 4.01 4.30 2damA18 ALA 8 H 0.01 0.17 0.19 -0.55 8.40 8.22 2damA18 ALA 8 HA 0.01 0.28 0.94 -0.75 4.34 4.82 2damA18 ALA 8 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2damA18 PRO 9 HA 0.02 0.13 0.46 -0.51 4.44 4.54 2damA18 PRO 9 HB2 0.01 0.02 0.21 -0.04 2.28 2.48 2damA18 PRO 9 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2damA18 PRO 9 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2damA18 PRO 9 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2damA18 PRO 9 HD2 0.01 0.09 0.11 -0.04 3.68 3.85 2damA18 PRO 9 HD3 0.01 0.18 0.20 -0.04 3.65 3.99 2damA18 GLU 10 H 0.02 0.66 -0.11 -0.55 8.60 8.62 2damA18 GLU 10 HA 0.01 0.17 0.83 -0.75 4.29 4.55 2damA18 GLU 10 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 2damA18 GLU 10 HB3 0.02 -0.00 -0.07 -0.04 1.99 1.89 2damA18 GLU 10 HG2 0.01 0.04 -0.09 -0.04 2.34 2.27 2damA18 GLU 10 HG3 0.01 -0.06 -0.38 -0.04 2.34 1.88 2damA18 GLU 11 H 0.02 0.20 0.06 -0.55 8.60 8.33 2damA18 GLU 11 HA 0.03 0.19 0.80 -0.75 4.29 4.56 2damA18 GLU 11 HB2 0.01 0.01 0.19 -0.04 2.09 2.26 2damA18 GLU 11 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2damA18 GLU 11 HG2 0.02 0.03 -0.25 -0.04 2.34 2.11 2damA18 GLU 11 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2damA18 ARG 12 H 0.03 0.32 -0.16 -0.55 8.46 8.11 2damA18 ARG 12 HA 0.02 0.12 0.75 -0.75 4.34 4.48 2damA18 ARG 12 HB2 0.03 -0.03 -0.03 -0.04 1.90 1.82 2damA18 ARG 12 HB3 0.04 -0.01 0.10 -0.04 1.80 1.89 2damA18 ARG 12 HG2 0.01 0.19 -0.19 -0.04 1.67 1.65 2damA18 ARG 12 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 2damA18 ARG 12 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2damA18 ARG 12 HD3 0.01 0.00 -0.03 -0.04 3.22 3.15 2damA18 ASP 13 H 0.01 0.17 0.14 -0.55 8.40 8.18 2damA18 ASP 13 HA 0.02 -0.03 0.32 -0.75 4.63 4.19 2damA18 ASP 13 HB2 -0.00 0.09 0.03 -0.04 2.71 2.79 2damA18 ASP 13 HB3 0.01 0.01 0.12 -0.04 2.70 2.79 2damA18 LEU 14 H 0.02 0.03 0.18 -0.55 8.37 8.05 2damA18 LEU 14 HA -0.05 0.19 0.65 -0.75 4.35 4.38 2damA18 LEU 14 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 2damA18 LEU 14 HB3 -0.09 -0.13 0.17 -0.04 1.64 1.54 2damA18 LEU 14 HG 0.10 0.12 0.04 -0.04 1.64 1.86 2damA18 LEU 14 HD13 0.26 -0.01 0.00 -0.04 0.93 1.14 2damA18 LEU 14 HD23 0.19 0.01 0.01 -0.04 0.89 1.06 2damA18 THR 15 H -0.20 0.08 0.19 -0.55 8.28 7.80 2damA18 THR 15 HA -0.07 0.29 0.90 -0.75 4.39 4.77 2damA18 THR 15 HB -0.10 -0.02 0.12 -0.04 4.32 4.28 2damA18 THR 15 HG23 -0.10 0.06 -0.13 -0.04 1.22 1.01 2damA18 GLN 16 H -0.06 0.24 0.15 -0.55 8.47 8.25 2damA18 GLN 16 HA -0.03 0.09 0.34 -0.75 4.36 4.01 2damA18 GLN 16 HB2 -0.04 -0.02 0.18 -0.04 2.15 2.23 2damA18 GLN 16 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.02 2damA18 GLN 16 HG2 -0.01 0.03 0.06 -0.04 2.40 2.43 2damA18 GLN 16 HG3 -0.02 0.01 0.09 -0.04 2.39 2.42 2damA18 GLN 16 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2damA18 GLN 16 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2damA18 GLU 17 H -0.08 0.10 -0.11 -0.55 8.60 7.97 2damA18 GLU 17 HA -0.05 0.09 0.33 -0.75 4.29 3.91 2damA18 GLU 17 HB2 -0.09 -0.02 0.11 -0.04 2.09 2.05 2damA18 GLU 17 HB3 -0.15 0.03 0.02 -0.04 1.99 1.85 2damA18 GLU 17 HG2 -0.04 0.00 0.06 -0.04 2.34 2.32 2damA18 GLU 17 HG3 -0.05 0.03 0.03 -0.04 2.34 2.32 2damA18 GLN 18 H -0.28 0.01 -0.19 -0.55 8.47 7.47 2damA18 GLN 18 HA -0.49 0.07 0.36 -0.75 4.36 3.54 2damA18 GLN 18 HB2 -0.56 -0.11 0.21 -0.04 2.15 1.65 2damA18 GLN 18 HB3 -1.97 0.03 0.04 -0.04 2.02 0.08 2damA18 GLN 18 HG2 -0.65 -0.02 0.05 -0.04 2.40 1.75 2damA18 GLN 18 HG3 -0.61 -0.03 0.09 -0.04 2.39 1.80 2damA18 GLN 18 HE21 -0.84 -0.05 0.05 -0.04 6.97 6.09 2damA18 GLN 18 HE22 -1.20 0.05 0.01 -0.04 7.69 6.51 2damA18 THR 19 H -0.13 0.73 -0.01 -0.55 8.28 8.32 2damA18 THR 19 HA 0.15 -0.05 0.35 -0.75 4.39 4.08 2damA18 THR 19 HB -0.01 0.08 0.13 -0.04 4.32 4.48 2damA18 THR 19 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 2damA18 GLU 20 H 0.01 0.75 -0.01 -0.55 8.60 8.80 2damA18 GLU 20 HA 0.05 -0.04 0.35 -0.75 4.29 3.90 2damA18 GLU 20 HB2 0.01 0.18 0.15 -0.04 2.09 2.39 2damA18 GLU 20 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 2damA18 GLU 20 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 2damA18 GLU 20 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2damA18 LYS 21 H 0.07 0.58 -0.07 -0.55 8.42 8.44 2damA18 LYS 21 HA 0.12 -0.05 0.38 -0.75 4.32 4.01 2damA18 LYS 21 HB2 0.16 0.19 0.24 -0.04 1.87 2.41 2damA18 LYS 21 HB3 0.35 -0.10 0.00 -0.04 1.79 2.01 2damA18 LYS 21 HG2 0.12 -0.07 0.08 -0.04 1.46 1.55 2damA18 LYS 21 HG3 0.08 0.03 0.05 -0.04 1.46 1.58 2damA18 LYS 21 HD2 0.15 0.06 0.02 -0.04 1.69 1.87 2damA18 LYS 21 HD3 0.23 -0.12 -0.05 -0.04 1.68 1.70 2damA18 LYS 21 HE2 0.10 -0.20 0.03 -0.04 2.99 2.87 2damA18 LYS 21 HE3 0.08 -0.01 0.03 -0.04 2.99 3.05 2damA18 LEU 22 H 0.33 0.60 -0.12 -0.55 8.37 8.63 2damA18 LEU 22 HA 0.19 -0.11 0.34 -0.75 4.35 4.01 2damA18 LEU 22 HB2 0.35 0.17 0.22 -0.04 1.64 2.33 2damA18 LEU 22 HB3 0.18 -0.02 0.04 -0.04 1.64 1.80 2damA18 LEU 22 HG 0.08 -0.03 0.01 -0.04 1.64 1.65 2damA18 LEU 22 HD13 0.23 -0.01 0.00 -0.04 0.93 1.11 2damA18 LEU 22 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2damA18 LEU 23 H 0.13 0.48 -0.02 -0.55 8.37 8.41 2damA18 LEU 23 HA 0.08 -0.05 0.35 -0.75 4.35 3.97 2damA18 LEU 23 HB2 0.07 0.06 0.15 -0.04 1.64 1.87 2damA18 LEU 23 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 2damA18 LEU 23 HG 0.08 0.12 0.02 -0.04 1.64 1.82 2damA18 LEU 23 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2damA18 LEU 23 HD23 0.08 -0.05 -0.02 -0.04 0.89 0.85 2damA18 GLN 24 H 0.10 0.46 -0.13 -0.55 8.47 8.36 2damA18 GLN 24 HA 0.06 -0.01 0.33 -0.75 4.36 3.97 2damA18 GLN 24 HB2 0.10 0.11 0.19 -0.04 2.15 2.51 2damA18 GLN 24 HB3 0.11 -0.06 0.06 -0.04 2.02 2.09 2damA18 GLN 24 HG2 0.04 0.00 0.03 -0.04 2.40 2.44 2damA18 GLN 24 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 2damA18 GLN 24 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 2damA18 GLN 24 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2damA18 PHE 25 H 0.24 0.48 0.05 -0.55 8.34 8.55 2damA18 PHE 25 HA 0.01 -0.03 0.35 -0.75 4.62 4.19 2damA18 PHE 25 HB2 0.02 -0.08 0.08 -0.04 3.15 3.13 2damA18 PHE 25 HB3 0.01 0.10 0.16 -0.04 3.06 3.29 2damA18 PHE 25 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 2damA18 PHE 25 HE2 -0.03 -0.00 -0.40 -0.04 7.38 6.90 2damA18 PHE 25 HZ -0.02 0.11 -0.15 -0.04 7.32 7.21 2damA18 GLN 26 H 0.22 0.80 -0.06 -0.55 8.47 8.89 2damA18 GLN 26 HA -0.03 -0.16 0.32 -0.75 4.36 3.73 2damA18 GLN 26 HB2 0.12 -0.05 0.01 -0.04 2.15 2.19 2damA18 GLN 26 HB3 0.05 0.06 0.15 -0.04 2.02 2.24 2damA18 GLN 26 HG2 0.01 0.08 -0.17 -0.04 2.40 2.27 2damA18 GLN 26 HG3 0.05 -0.11 -0.08 -0.04 2.39 2.21 2damA18 GLN 26 HE21 0.03 0.16 -0.05 -0.04 6.97 7.07 2damA18 GLN 26 HE22 0.03 -0.08 0.02 -0.04 7.69 7.62 2damA18 ASP 27 H 0.02 0.65 0.06 -0.55 8.40 8.58 2damA18 ASP 27 HA -0.02 -0.06 0.28 -0.75 4.63 4.08 2damA18 ASP 27 HB2 0.01 0.06 0.12 -0.04 2.71 2.87 2damA18 ASP 27 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 2damA18 LEU 28 H -0.06 0.60 -0.25 -0.55 8.37 8.12 2damA18 LEU 28 HA -0.07 -0.05 0.39 -0.75 4.35 3.87 2damA18 LEU 28 HB2 -0.15 0.06 0.22 -0.04 1.64 1.73 2damA18 LEU 28 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.45 2damA18 LEU 28 HG -0.02 -0.00 -0.00 -0.04 1.64 1.57 2damA18 LEU 28 HD13 0.03 -0.07 -0.25 -0.04 0.93 0.60 2damA18 LEU 28 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2damA18 THR 29 H -0.41 0.82 0.20 -0.55 8.28 8.34 2damA18 THR 29 HA -0.24 -0.02 0.42 -0.75 4.39 3.79 2damA18 THR 29 HB -0.32 -0.11 0.02 -0.04 4.32 3.87 2damA18 THR 29 HG23 -1.32 -0.01 -0.02 -0.04 1.22 -0.18 2damA18 GLY 30 H -0.15 0.27 0.16 -0.55 8.43 8.17 2damA18 GLY 30 HA2 -0.05 0.05 0.20 -0.51 4.01 3.70 2damA18 GLY 30 HA3 -0.06 0.17 0.83 -0.51 4.01 4.44 2damA18 ILE 31 H -0.09 -0.02 0.02 -0.55 8.25 7.61 2damA18 ILE 31 HA -0.02 0.08 0.36 -0.75 4.18 3.84 2damA18 ILE 31 HB 0.02 -0.04 -0.09 -0.04 1.89 1.74 2damA18 ILE 31 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.43 2damA18 ILE 31 HG13 -0.07 0.02 -0.08 -0.04 1.21 1.04 2damA18 ILE 31 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.74 2damA18 ILE 31 HD13 0.05 0.00 -0.13 -0.04 0.88 0.76 2damA18 GLU 32 H -0.00 0.04 0.14 -0.55 8.60 8.22 2damA18 GLU 32 HA 0.01 0.27 0.79 -0.75 4.29 4.60 2damA18 GLU 32 HB2 -0.00 0.12 0.05 -0.04 2.09 2.22 2damA18 GLU 32 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.06 2damA18 GLU 32 HG2 0.01 -0.07 -0.33 -0.04 2.34 1.91 2damA18 GLU 32 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2damA18 SER 33 H 0.00 0.10 0.09 -0.55 8.46 8.11 2damA18 SER 33 HA 0.01 0.12 0.48 -0.75 4.49 4.35 2damA18 SER 33 HB2 -0.00 0.05 0.21 -0.04 3.95 4.17 2damA18 SER 33 HB3 0.00 -0.14 0.12 -0.04 3.93 3.87 2damA18 MET 34 H 0.03 0.37 0.30 -0.55 8.47 8.62 2damA18 MET 34 HA 0.05 0.10 0.22 -0.75 4.52 4.14 2damA18 MET 34 HB2 0.04 0.01 0.16 -0.04 2.15 2.32 2damA18 MET 34 HB3 0.05 -0.01 -0.05 -0.04 2.03 1.97 2damA18 MET 34 HG2 0.05 0.15 0.07 -0.04 2.63 2.86 2damA18 MET 34 HG3 0.05 0.02 0.04 -0.04 2.56 2.64 2damA18 MET 34 HE3 0.08 0.03 -0.08 -0.04 2.10 2.09 2damA18 ASP 35 H 0.02 0.09 -0.39 -0.55 8.40 7.58 2damA18 ASP 35 HA 0.02 0.04 0.28 -0.75 4.63 4.21 2damA18 ASP 35 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 2damA18 ASP 35 HB3 0.01 0.08 -0.10 -0.04 2.70 2.65 2damA18 GLN 36 H 0.00 0.25 -0.13 -0.55 8.47 8.04 2damA18 GLN 36 HA -0.06 0.04 0.33 -0.75 4.36 3.92 2damA18 GLN 36 HB2 0.00 0.12 0.14 -0.04 2.15 2.36 2damA18 GLN 36 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 2damA18 GLN 36 HG2 -0.09 0.05 0.08 -0.04 2.40 2.39 2damA18 GLN 36 HG3 -0.06 -0.05 0.06 -0.04 2.39 2.30 2damA18 GLN 36 HE21 -0.05 0.04 0.05 -0.04 6.97 6.97 2damA18 GLN 36 HE22 -0.03 0.04 0.05 -0.04 7.69 7.71 2damA18 CYS 37 H 0.05 0.32 -0.51 -0.55 8.50 7.81 2damA18 CYS 37 HA 0.28 0.08 0.44 -0.75 4.58 4.63 2damA18 CYS 37 HB2 0.09 0.12 0.17 -0.04 2.97 3.31 2damA18 CYS 37 HB3 0.15 -0.06 -0.00 -0.04 2.97 3.02 2damA18 ARG 38 H -0.08 0.52 0.14 -0.55 8.46 8.49 2damA18 ARG 38 HA -0.69 -0.07 0.32 -0.75 4.34 3.14 2damA18 ARG 38 HB2 -0.09 -0.01 0.07 -0.04 1.90 1.83 2damA18 ARG 38 HB3 -0.10 0.10 0.02 -0.04 1.80 1.79 2damA18 ARG 38 HG2 -0.46 -0.08 0.10 -0.04 1.67 1.18 2damA18 ARG 38 HG3 -0.36 -0.04 0.06 -0.04 1.67 1.29 2damA18 ARG 38 HD2 0.22 -0.02 -0.00 -0.04 3.22 3.38 2damA18 ARG 38 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 2damA18 HIS 39 H -0.02 0.53 -0.90 -0.55 8.41 7.48 2damA18 HIS 39 HA -0.16 -0.02 0.43 -0.75 4.63 4.13 2damA18 HIS 39 HB2 -0.07 -0.05 0.01 -0.04 3.26 3.12 2damA18 HIS 39 HB3 -0.07 0.20 0.14 -0.04 3.20 3.43 2damA18 HIS 39 HD2 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2damA18 HIS 39 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.65 2damA18 THR 40 H 0.11 0.52 0.16 -0.55 8.28 8.52 2damA18 THR 40 HA 0.03 0.03 0.35 -0.75 4.39 4.04 2damA18 THR 40 HB 0.03 0.10 0.19 -0.04 4.32 4.60 2damA18 THR 40 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.11 2damA18 LEU 41 H -0.46 0.40 -0.85 -0.55 8.37 6.92 2damA18 LEU 41 HA -0.41 -0.04 0.52 -0.75 4.35 3.66 2damA18 LEU 41 HB2 -0.94 0.10 0.02 -0.04 1.64 0.78 2damA18 LEU 41 HB3 -1.08 -0.08 -0.01 -0.04 1.64 0.43 2damA18 LEU 41 HG -1.17 0.06 -0.23 -0.04 1.64 0.26 2damA18 LEU 41 HD13 -0.51 0.01 -0.18 -0.04 0.93 0.21 2damA18 LEU 41 HD23 -0.26 -0.06 -0.21 -0.04 0.89 0.32 2damA18 GLU 42 H -0.77 1.00 0.29 -0.55 8.60 8.58 2damA18 GLU 42 HA -0.39 -0.11 0.40 -0.75 4.29 3.43 2damA18 GLU 42 HB2 -0.31 0.23 0.28 -0.04 2.09 2.25 2damA18 GLU 42 HB3 -0.15 0.02 0.01 -0.04 1.99 1.83 2damA18 GLU 42 HG2 -0.34 -0.10 0.13 -0.04 2.34 1.99 2damA18 GLU 42 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2damA18 GLN 43 H -0.32 0.73 -0.26 -0.55 8.47 8.07 2damA18 GLN 43 HA -0.19 0.02 0.35 -0.75 4.36 3.79 2damA18 GLN 43 HB2 -0.29 0.14 0.03 -0.04 2.15 1.99 2damA18 GLN 43 HB3 -0.21 -0.00 -0.04 -0.04 2.02 1.73 2damA18 GLN 43 HG2 -0.33 -0.04 0.02 -0.04 2.40 2.01 2damA18 GLN 43 HG3 -0.59 -0.01 -0.06 -0.04 2.39 1.69 2damA18 GLN 43 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.81 2damA18 GLN 43 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.53 2damA18 HIS 44 H -0.05 0.31 -0.09 -0.55 8.41 8.04 2damA18 HIS 44 HA -0.05 0.06 0.42 -0.75 4.63 4.31 2damA18 HIS 44 HB2 -0.11 0.17 0.19 -0.04 3.26 3.47 2damA18 HIS 44 HB3 -0.05 -0.13 0.06 -0.04 3.20 3.03 2damA18 HIS 44 HD2 -0.04 0.09 -0.03 -0.04 6.97 6.94 2damA18 HIS 44 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2damA18 ASN 45 H -0.06 0.26 -0.96 -0.55 8.53 7.23 2damA18 ASN 45 HA 0.10 0.13 0.29 -0.75 4.76 4.52 2damA18 ASN 45 HB2 0.08 0.04 0.48 -0.04 2.88 3.45 2damA18 ASN 45 HB3 0.09 -0.11 0.14 -0.04 2.79 2.87 2damA18 ASN 45 HD21 0.04 -0.09 0.03 -0.04 7.03 6.96 2damA18 ASN 45 HD22 0.00 -0.06 -0.03 -0.04 7.74 7.62 2damA18 TRP 46 H -0.18 0.20 -0.64 -0.55 7.97 6.80 2damA18 TRP 46 HA -0.09 -0.12 0.14 -0.75 4.62 3.80 2damA18 TRP 46 HB2 -0.03 0.16 -0.17 -0.04 3.23 3.15 2damA18 TRP 46 HB3 -0.04 -0.05 0.12 -0.04 3.23 3.22 2damA18 TRP 46 HD1 -0.03 0.07 -0.12 -0.04 7.22 7.10 2damA18 TRP 46 HE1 -0.03 0.05 0.02 -0.04 10.20 10.20 2damA18 TRP 46 HE3 -0.04 0.00 -0.01 -0.04 7.59 7.50 2damA18 TRP 46 HZ2 -0.02 0.05 0.02 -0.04 7.44 7.45 2damA18 TRP 46 HZ3 -0.01 0.10 -0.07 -0.04 7.13 7.11 2damA18 TRP 46 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 2damA18 ASN 47 H -0.04 0.14 -0.33 -0.55 8.53 7.76 2damA18 ASN 47 HA 0.06 0.28 0.95 -0.75 4.76 5.29 2damA18 ASN 47 HB2 0.06 0.19 -0.21 -0.04 2.88 2.88 2damA18 ASN 47 HB3 -0.04 -0.30 0.17 -0.04 2.79 2.58 2damA18 ASN 47 HD21 0.04 -0.08 0.03 -0.04 7.03 6.97 2damA18 ASN 47 HD22 0.05 0.02 0.02 -0.04 7.74 7.78 2damA18 ILE 48 H 0.04 0.30 -0.10 -0.55 8.25 7.94 2damA18 ILE 48 HA 0.00 0.03 0.29 -0.75 4.18 3.75 2damA18 ILE 48 HB 0.08 0.01 0.09 -0.04 1.89 2.03 2damA18 ILE 48 HG12 0.11 -0.01 -0.01 -0.04 1.49 1.53 2damA18 ILE 48 HG13 0.10 -0.01 -0.02 -0.04 1.21 1.24 2damA18 ILE 48 HG23 0.20 0.03 -0.14 -0.04 0.93 0.98 2damA18 ILE 48 HD13 0.16 0.03 0.06 -0.04 0.88 1.09 2damA18 GLU 49 H 0.02 0.10 -0.28 -0.55 8.60 7.89 2damA18 GLU 49 HA 0.01 0.08 0.30 -0.75 4.29 3.93 2damA18 GLU 49 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 2damA18 GLU 49 HB3 -0.02 0.07 -0.09 -0.04 1.99 1.92 2damA18 GLU 49 HG2 0.01 -0.01 0.03 -0.04 2.34 2.34 2damA18 GLU 49 HG3 0.01 0.01 0.01 -0.04 2.34 2.34 2damA18 ALA 50 H -0.11 0.28 -0.30 -0.55 8.40 7.73 2damA18 ALA 50 HA -0.27 0.12 0.71 -0.75 4.34 4.14 2damA18 ALA 50 HB3 -0.71 0.00 0.12 -0.04 1.41 0.78 2damA18 ALA 51 H -0.19 0.76 0.12 -0.55 8.40 8.54 2damA18 ALA 51 HA -0.05 0.11 0.32 -0.75 4.34 3.97 2damA18 ALA 51 HB3 -0.41 -0.01 -0.33 -0.04 1.41 0.61 2damA18 VAL 52 H 0.14 0.95 -0.11 -0.55 8.24 8.67 2damA18 VAL 52 HA 0.25 -0.02 0.32 -0.75 4.13 3.93 2damA18 VAL 52 HB 0.07 0.15 0.02 -0.04 2.12 2.32 2damA18 VAL 52 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 2damA18 VAL 52 HG23 0.20 -0.06 -0.01 -0.04 0.95 1.04 2damA18 GLN 53 H -0.02 0.35 -0.60 -0.55 8.47 7.65 2damA18 GLN 53 HA 0.01 0.07 0.68 -0.75 4.36 4.37 2damA18 GLN 53 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.22 2damA18 GLN 53 HB3 -0.08 0.13 0.35 -0.04 2.02 2.37 2damA18 GLN 53 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.30 2damA18 GLN 53 HG3 0.01 -0.11 -0.24 -0.04 2.39 2.01 2damA18 GLN 53 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.95 2damA18 GLN 53 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2damA18 ASP 54 H -0.06 0.63 0.19 -0.55 8.40 8.61 2damA18 ASP 54 HA 0.09 -0.02 0.29 -0.75 4.63 4.23 2damA18 ASP 54 HB2 0.28 -0.04 0.05 -0.04 2.71 2.96 2damA18 ASP 54 HB3 0.16 0.05 0.02 -0.04 2.70 2.88 2damA18 ARG 55 H 0.10 0.43 -0.87 -0.55 8.46 7.57 2damA18 ARG 55 HA 0.10 0.11 0.42 -0.75 4.34 4.21 2damA18 ARG 55 HB2 0.28 -0.10 0.01 -0.04 1.90 2.05 2damA18 ARG 55 HB3 0.12 0.10 0.05 -0.04 1.80 2.03 2damA18 ARG 55 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 2damA18 ARG 55 HG3 0.03 0.01 -0.31 -0.04 1.67 1.36 2damA18 ARG 55 HD2 0.11 -0.00 -0.01 -0.04 3.22 3.27 2damA18 ARG 55 HD3 0.17 -0.07 -0.06 -0.04 3.22 3.23 2damA18 LEU 56 H 0.03 0.34 0.04 -0.55 8.37 8.24 2damA18 LEU 56 HA 0.00 0.01 0.43 -0.75 4.35 4.04 2damA18 LEU 56 HB2 0.01 0.07 0.28 -0.04 1.64 1.96 2damA18 LEU 56 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.56 2damA18 LEU 56 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 2damA18 LEU 56 HD13 -0.02 -0.02 0.11 -0.04 0.93 0.96 2damA18 LEU 56 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2damA18 ASN 57 H 0.03 0.93 -0.01 -0.55 8.53 8.93 2damA18 ASN 57 HA 0.02 -0.00 0.35 -0.75 4.76 4.37 2damA18 ASN 57 HB2 0.04 -0.00 -0.21 -0.04 2.88 2.66 2damA18 ASN 57 HB3 0.03 -0.03 -0.10 -0.04 2.79 2.64 2damA18 ASN 57 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.95 2damA18 ASN 57 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.65 2damA18 GLU 58 H 0.04 0.35 -0.69 -0.55 8.60 7.76 2damA18 GLU 58 HA 0.02 0.11 0.93 -0.75 4.29 4.60 2damA18 GLU 58 HB2 0.05 -0.13 0.02 -0.04 2.09 1.98 2damA18 GLU 58 HB3 0.05 -0.00 0.26 -0.04 1.99 2.26 2damA18 GLU 58 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.22 2damA18 GLU 58 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2damA18 GLN 59 H 0.01 0.17 -0.09 -0.55 8.47 8.01 2damA18 GLN 59 HA 0.01 0.17 0.90 -0.75 4.36 4.68 2damA18 GLN 59 HB2 -0.00 -0.09 -0.02 -0.04 2.15 2.00 2damA18 GLN 59 HB3 0.00 0.18 0.09 -0.04 2.02 2.25 2damA18 GLN 59 HG2 0.00 0.04 0.12 -0.04 2.40 2.52 2damA18 GLN 59 HG3 -0.00 -0.15 -0.10 -0.04 2.39 2.10 2damA18 GLN 59 HE21 -0.00 -0.06 0.02 -0.04 6.97 6.90 2damA18 GLN 59 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 2damA18 GLU 60 H -0.00 0.16 0.11 -0.55 8.60 8.32 2damA18 GLU 60 HA -0.01 0.11 0.58 -0.75 4.29 4.22 2damA18 GLU 60 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 2damA18 GLU 60 HB3 -0.02 -0.04 0.22 -0.04 1.99 2.11 2damA18 GLU 60 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 2damA18 GLU 60 HG3 -0.02 0.09 -0.14 -0.04 2.34 2.23 2damA18 GLY 61 H -0.00 0.30 0.04 -0.55 8.43 8.21 2damA18 GLY 61 HA2 -0.01 0.16 0.85 -0.51 4.01 4.51 2damA18 GLY 61 HA3 -0.01 0.00 0.32 -0.51 4.01 3.82 2damA18 SER 62 H -0.00 0.33 0.20 -0.55 8.46 8.44 2damA18 SER 62 HA -0.00 0.09 0.54 -0.75 4.49 4.36 2damA18 SER 62 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.75 2damA18 SER 62 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 2damA18 GLY 63 H -0.00 0.10 0.06 -0.55 8.43 8.04 2damA18 GLY 63 HA2 -0.00 0.06 0.34 -0.51 4.01 3.89 2damA18 GLY 63 HA3 -0.00 0.17 0.87 -0.51 4.01 4.54 2damA18 PRO 64 HA -0.00 0.06 0.55 -0.51 4.44 4.54 2damA18 PRO 64 HB2 -0.00 0.20 0.00 -0.04 2.28 2.44 2damA18 PRO 64 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 2damA18 PRO 64 HG2 -0.00 0.11 0.03 -0.04 2.03 2.12 2damA18 PRO 64 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2damA18 PRO 64 HD2 -0.00 0.16 0.18 -0.04 3.68 3.97 2damA18 PRO 64 HD3 -0.00 -0.08 0.24 -0.04 3.65 3.76 2damA18 SER 65 H -0.00 0.06 0.16 -0.55 8.46 8.13 2damA18 SER 65 HA 0.00 0.13 0.55 -0.75 4.49 4.41 2damA18 SER 65 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 2damA18 SER 65 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 2damA18 SER 66 H 0.00 0.07 0.10 -0.55 8.46 8.09 2damA18 SER 66 HA 0.00 -0.06 0.38 -0.75 4.49 4.06 2damA18 SER 66 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.86 2damA18 SER 66 HB3 -0.00 0.21 -0.14 -0.04 3.93 3.96 2damA18 GLY 67 H -0.00 0.02 -0.01 -0.55 8.43 7.90 2damA18 GLY 67 HA2 -0.00 0.03 0.12 -0.51 4.01 3.65 2damA18 GLY 67 HA3 -0.00 0.27 0.53 -0.51 4.01 4.30