============================================================================= 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. TYR 11 0.840 -8.301 13.546 -6.057 -99.200 -91.000 PHE 26 1.000 6.578 4.457 3.599 -99.200 -91.000 TRP 54 1.040 -0.758 2.588 0.608 -99.200 -91.000 TRP6 54 1.020 1.201 2.592 1.924 -99.200 -91.000 PHE 55 1.000 4.704 -0.154 0.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da5A1 GLY 1 HA2 0.01 -0.06 0.16 -0.51 4.01 3.60 2da5A1 GLY 1 HA3 0.01 0.00 0.15 -0.51 4.01 3.66 2da5A1 SER 2 H 0.01 0.15 0.10 -0.55 8.46 8.17 2da5A1 SER 2 HA 0.02 0.16 0.94 -0.75 4.49 4.85 2da5A1 SER 2 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 2da5A1 SER 2 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 2da5A1 SER 3 H 0.03 0.24 0.11 -0.55 8.46 8.29 2da5A1 SER 3 HA 0.02 0.10 0.49 -0.75 4.49 4.34 2da5A1 SER 3 HB2 0.01 0.16 -0.13 -0.04 3.95 3.96 2da5A1 SER 3 HB3 0.02 -0.02 -0.15 -0.04 3.93 3.73 2da5A1 GLY 4 H 0.02 0.19 -0.02 -0.55 8.43 8.08 2da5A1 GLY 4 HA2 0.02 0.00 0.43 -0.51 4.01 3.96 2da5A1 GLY 4 HA3 0.04 0.10 0.38 -0.51 4.01 4.01 2da5A1 SER 5 H 0.01 0.18 0.13 -0.55 8.46 8.24 2da5A1 SER 5 HA 0.01 0.23 0.96 -0.75 4.49 4.93 2da5A1 SER 5 HB2 0.01 -0.06 0.05 -0.04 3.95 3.90 2da5A1 SER 5 HB3 0.00 0.08 -0.05 -0.04 3.93 3.92 2da5A1 SER 6 H -0.01 0.25 0.16 -0.55 8.46 8.32 2da5A1 SER 6 HA -0.00 0.12 0.94 -0.75 4.49 4.79 2da5A1 SER 6 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.92 2da5A1 SER 6 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74 2da5A1 GLY 7 H -0.01 0.07 0.10 -0.55 8.43 8.04 2da5A1 GLY 7 HA2 -0.01 0.08 0.52 -0.51 4.01 4.09 2da5A1 GLY 7 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 2da5A1 PRO 8 HA -0.02 0.09 0.41 -0.51 4.44 4.41 2da5A1 PRO 8 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.28 2da5A1 PRO 8 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2da5A1 PRO 8 HG2 -0.01 0.02 -0.06 -0.04 2.03 1.94 2da5A1 PRO 8 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2da5A1 PRO 8 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 2da5A1 PRO 8 HD3 -0.01 0.12 0.16 -0.04 3.65 3.89 2da5A1 THR 9 H -0.05 0.12 0.13 -0.55 8.28 7.93 2da5A1 THR 9 HA -0.13 0.16 0.82 -0.75 4.39 4.48 2da5A1 THR 9 HB -0.25 0.08 0.02 -0.04 4.32 4.12 2da5A1 THR 9 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.07 2da5A1 LYS 10 H -0.20 0.18 0.13 -0.55 8.42 7.98 2da5A1 LYS 10 HA -0.14 0.21 0.85 -0.75 4.32 4.48 2da5A1 LYS 10 HB2 -0.07 0.01 -0.03 -0.04 1.87 1.74 2da5A1 LYS 10 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2da5A1 LYS 10 HG2 -0.05 -0.02 -0.44 -0.04 1.46 0.91 2da5A1 LYS 10 HG3 -0.02 0.00 -0.11 -0.04 1.46 1.30 2da5A1 LYS 10 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 2da5A1 LYS 10 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 2da5A1 LYS 10 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2da5A1 LYS 10 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2da5A1 TYR 11 H 0.14 0.17 0.04 -0.55 8.29 8.09 2da5A1 TYR 11 HA -0.01 0.20 0.88 -0.75 4.56 4.87 2da5A1 TYR 11 HB2 -0.01 -0.02 0.17 -0.04 3.06 3.16 2da5A1 TYR 11 HB3 -0.01 0.02 0.02 -0.04 2.98 2.97 2da5A1 TYR 11 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 2da5A1 TYR 11 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 2da5A1 LYS 12 H 0.02 0.28 0.01 -0.55 8.42 8.18 2da5A1 LYS 12 HA 0.06 0.16 0.90 -0.75 4.32 4.69 2da5A1 LYS 12 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.84 2da5A1 LYS 12 HB3 0.03 0.04 -0.11 -0.04 1.79 1.70 2da5A1 LYS 12 HG2 0.04 0.10 -0.04 -0.04 1.46 1.52 2da5A1 LYS 12 HG3 0.03 -0.10 -0.32 -0.04 1.46 1.03 2da5A1 LYS 12 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2da5A1 LYS 12 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2da5A1 LYS 12 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2da5A1 LYS 12 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 2da5A1 GLU 13 H 0.04 0.18 0.09 -0.55 8.60 8.36 2da5A1 GLU 13 HA 0.05 0.10 0.78 -0.75 4.29 4.46 2da5A1 GLU 13 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 2da5A1 GLU 13 HB3 0.03 0.11 0.01 -0.04 1.99 2.10 2da5A1 GLU 13 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2da5A1 GLU 13 HG3 0.04 -0.05 -0.15 -0.04 2.34 2.14 2da5A1 ARG 14 H 0.09 0.14 0.15 -0.55 8.46 8.28 2da5A1 ARG 14 HA 0.03 0.04 0.34 -0.75 4.34 4.01 2da5A1 ARG 14 HB2 0.11 0.01 0.06 -0.04 1.90 2.03 2da5A1 ARG 14 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 2da5A1 ARG 14 HG2 0.22 0.06 0.08 -0.04 1.67 2.00 2da5A1 ARG 14 HG3 0.36 -0.00 0.02 -0.04 1.67 2.01 2da5A1 ARG 14 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2da5A1 ARG 14 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 2da5A1 ALA 15 H -0.02 0.07 0.18 -0.55 8.40 8.08 2da5A1 ALA 15 HA -0.00 0.25 0.55 -0.75 4.34 4.38 2da5A1 ALA 15 HB3 -0.02 -0.02 0.17 -0.04 1.41 1.50 2da5A1 PRO 16 HA -0.01 0.13 0.42 -0.51 4.44 4.47 2da5A1 PRO 16 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.29 2da5A1 PRO 16 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 2da5A1 PRO 16 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2da5A1 PRO 16 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2da5A1 PRO 16 HD2 -0.01 0.07 0.27 -0.04 3.68 3.97 2da5A1 PRO 16 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 2da5A1 GLU 17 H -0.03 0.09 -0.17 -0.55 8.60 7.95 2da5A1 GLU 17 HA -0.03 0.17 0.57 -0.75 4.29 4.25 2da5A1 GLU 17 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 2da5A1 GLU 17 HB3 -0.03 0.10 -0.02 -0.04 1.99 2.00 2da5A1 GLU 17 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.23 2da5A1 GLU 17 HG3 -0.02 0.07 0.02 -0.04 2.34 2.36 2da5A1 GLN 18 H -0.06 0.01 -0.15 -0.55 8.47 7.73 2da5A1 GLN 18 HA -0.11 0.14 0.25 -0.75 4.36 3.88 2da5A1 GLN 18 HB2 -0.11 -0.06 0.12 -0.04 2.15 2.05 2da5A1 GLN 18 HB3 -0.16 0.01 0.05 -0.04 2.02 1.88 2da5A1 GLN 18 HG2 -0.07 0.25 0.11 -0.04 2.40 2.66 2da5A1 GLN 18 HG3 -0.06 -0.15 0.10 -0.04 2.39 2.25 2da5A1 GLN 18 HE21 -0.09 0.01 0.06 -0.04 6.97 6.91 2da5A1 GLN 18 HE22 -0.04 -0.05 0.01 -0.04 7.69 7.57 2da5A1 LEU 19 H -0.10 0.46 -0.21 -0.55 8.37 7.97 2da5A1 LEU 19 HA -0.32 -0.02 0.36 -0.75 4.35 3.61 2da5A1 LEU 19 HB2 -0.04 0.11 0.07 -0.04 1.64 1.74 2da5A1 LEU 19 HB3 -0.02 0.00 -0.07 -0.04 1.64 1.51 2da5A1 LEU 19 HG -0.02 0.00 -0.06 -0.04 1.64 1.53 2da5A1 LEU 19 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 2da5A1 LEU 19 HD23 0.14 -0.03 0.00 -0.04 0.89 0.96 2da5A1 ARG 20 H -0.06 0.31 -0.33 -0.55 8.46 7.83 2da5A1 ARG 20 HA -0.02 -0.00 0.28 -0.75 4.34 3.84 2da5A1 ARG 20 HB2 -0.03 0.13 0.16 -0.04 1.90 2.13 2da5A1 ARG 20 HB3 -0.04 0.16 0.07 -0.04 1.80 1.95 2da5A1 ARG 20 HG2 -0.02 -0.00 -0.19 -0.04 1.67 1.42 2da5A1 ARG 20 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2da5A1 ARG 20 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2da5A1 ARG 20 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 2da5A1 ALA 21 H -0.10 0.31 -0.52 -0.55 8.40 7.54 2da5A1 ALA 21 HA -0.05 0.05 0.50 -0.75 4.34 4.08 2da5A1 ALA 21 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 2da5A1 LEU 22 H -0.27 0.44 0.06 -0.55 8.37 8.06 2da5A1 LEU 22 HA -0.31 0.02 0.49 -0.75 4.35 3.80 2da5A1 LEU 22 HB2 -0.84 -0.04 0.25 -0.04 1.64 0.97 2da5A1 LEU 22 HB3 -1.89 -0.02 0.02 -0.04 1.64 -0.28 2da5A1 LEU 22 HG -0.53 0.15 0.02 -0.04 1.64 1.24 2da5A1 LEU 22 HD13 -1.34 -0.03 -0.09 -0.04 0.93 -0.56 2da5A1 LEU 22 HD23 -0.63 -0.01 -0.02 -0.04 0.89 0.18 2da5A1 GLU 23 H -0.22 0.47 0.08 -0.55 8.60 8.38 2da5A1 GLU 23 HA 0.24 -0.01 0.29 -0.75 4.29 4.05 2da5A1 GLU 23 HB2 0.02 0.08 -0.09 -0.04 2.09 2.06 2da5A1 GLU 23 HB3 0.11 0.02 -0.08 -0.04 1.99 1.99 2da5A1 GLU 23 HG2 0.21 -0.01 0.01 -0.04 2.34 2.50 2da5A1 GLU 23 HG3 0.06 -0.06 -0.07 -0.04 2.34 2.22 2da5A1 SER 24 H 0.01 0.31 -0.67 -0.55 8.46 7.56 2da5A1 SER 24 HA 0.07 -0.00 0.39 -0.75 4.49 4.19 2da5A1 SER 24 HB2 0.02 0.05 0.13 -0.04 3.95 4.10 2da5A1 SER 24 HB3 0.01 0.16 0.15 -0.04 3.93 4.21 2da5A1 SER 25 H 0.07 0.46 -0.03 -0.55 8.46 8.41 2da5A1 SER 25 HA 0.10 -0.02 0.50 -0.75 4.49 4.31 2da5A1 SER 25 HB2 0.09 0.04 0.20 -0.04 3.95 4.24 2da5A1 SER 25 HB3 0.28 0.03 0.18 -0.04 3.93 4.38 2da5A1 PHE 26 H 0.41 0.62 -0.08 -0.55 8.34 8.73 2da5A1 PHE 26 HA 0.47 0.17 0.23 -0.75 4.62 4.73 2da5A1 PHE 26 HB2 0.54 -0.08 -0.02 -0.04 3.15 3.55 2da5A1 PHE 26 HB3 0.27 0.12 0.04 -0.04 3.06 3.44 2da5A1 PHE 26 HD2 0.48 0.06 -0.04 -0.04 7.28 7.74 2da5A1 PHE 26 HE2 0.14 -0.01 -0.01 -0.04 7.38 7.46 2da5A1 PHE 26 HZ 0.05 0.01 -0.00 -0.04 7.32 7.33 2da5A1 ALA 27 H 0.23 0.37 -0.34 -0.55 8.40 8.11 2da5A1 ALA 27 HA -0.05 -0.04 0.25 -0.75 4.34 3.75 2da5A1 ALA 27 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 2da5A1 GLN 28 H 0.04 0.31 -0.36 -0.55 8.47 7.91 2da5A1 GLN 28 HA -0.02 -0.03 0.46 -0.75 4.36 4.01 2da5A1 GLN 28 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 2da5A1 GLN 28 HB3 -0.01 -0.12 0.04 -0.04 2.02 1.89 2da5A1 GLN 28 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 2da5A1 GLN 28 HG3 0.03 0.14 0.14 -0.04 2.39 2.66 2da5A1 GLN 28 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 2da5A1 GLN 28 HE22 0.00 -0.06 0.01 -0.04 7.69 7.60 2da5A1 ASN 29 H -0.02 0.46 0.02 -0.55 8.53 8.44 2da5A1 ASN 29 HA -0.13 0.14 0.54 -0.75 4.76 4.55 2da5A1 ASN 29 HB2 -0.11 -0.13 -0.22 -0.04 2.88 2.38 2da5A1 ASN 29 HB3 -0.07 0.09 0.00 -0.04 2.79 2.77 2da5A1 ASN 29 HD21 -0.03 -0.07 -0.12 -0.04 7.03 6.77 2da5A1 ASN 29 HD22 -0.04 0.19 -0.43 -0.04 7.74 7.42 2da5A1 PRO 30 HA 0.45 0.05 0.45 -0.51 4.44 4.89 2da5A1 PRO 30 HB2 0.17 0.00 -0.05 -0.04 2.28 2.36 2da5A1 PRO 30 HB3 0.16 0.04 0.08 -0.04 2.02 2.26 2da5A1 PRO 30 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.00 2da5A1 PRO 30 HG3 -0.04 0.07 0.05 -0.04 2.03 2.08 2da5A1 PRO 30 HD2 -0.10 0.08 0.19 -0.04 3.68 3.81 2da5A1 PRO 30 HD3 -0.19 0.23 0.12 -0.04 3.65 3.77 2da5A1 LEU 31 H -0.14 0.13 -0.22 -0.55 8.37 7.59 2da5A1 LEU 31 HA -0.38 0.22 0.87 -0.75 4.35 4.31 2da5A1 LEU 31 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 2da5A1 LEU 31 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 2da5A1 LEU 31 HG 0.00 -0.05 -0.25 -0.04 1.64 1.29 2da5A1 LEU 31 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2da5A1 LEU 31 HD23 0.04 0.08 -0.09 -0.04 0.89 0.88 2da5A1 PRO 32 HA -0.10 0.02 0.36 -0.51 4.44 4.21 2da5A1 PRO 32 HB2 -0.03 -0.02 -0.14 -0.04 2.28 2.05 2da5A1 PRO 32 HB3 -0.08 0.08 -0.03 -0.04 2.02 1.95 2da5A1 PRO 32 HG2 -0.08 -0.03 -0.07 -0.04 2.03 1.82 2da5A1 PRO 32 HG3 -0.12 0.05 -0.09 -0.04 2.03 1.84 2da5A1 PRO 32 HD2 -0.96 0.10 0.06 -0.04 3.68 2.84 2da5A1 PRO 32 HD3 -1.03 0.33 -0.42 -0.04 3.65 2.49 2da5A1 LEU 33 H -0.04 0.06 0.11 -0.55 8.37 7.96 2da5A1 LEU 33 HA -0.02 0.22 0.44 -0.75 4.35 4.24 2da5A1 LEU 33 HB2 -0.01 -0.09 0.10 -0.04 1.64 1.60 2da5A1 LEU 33 HB3 -0.01 -0.13 0.18 -0.04 1.64 1.65 2da5A1 LEU 33 HG -0.03 0.07 0.06 -0.04 1.64 1.70 2da5A1 LEU 33 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2da5A1 LEU 33 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2da5A1 ASP 34 H 0.00 0.19 0.12 -0.55 8.40 8.17 2da5A1 ASP 34 HA 0.02 0.13 0.37 -0.75 4.63 4.40 2da5A1 ASP 34 HB2 0.01 0.05 -0.02 -0.04 2.71 2.70 2da5A1 ASP 34 HB3 0.01 0.13 0.09 -0.04 2.70 2.88 2da5A1 GLU 35 H 0.00 0.11 -0.06 -0.55 8.60 8.11 2da5A1 GLU 35 HA 0.00 0.11 0.36 -0.75 4.29 4.01 2da5A1 GLU 35 HB2 -0.00 -0.10 0.10 -0.04 2.09 2.05 2da5A1 GLU 35 HB3 0.00 0.09 0.01 -0.04 1.99 2.05 2da5A1 GLU 35 HG2 0.00 -0.08 0.11 -0.04 2.34 2.32 2da5A1 GLU 35 HG3 -0.00 0.06 0.05 -0.04 2.34 2.41 2da5A1 GLU 36 H 0.00 0.07 -0.19 -0.55 8.60 7.93 2da5A1 GLU 36 HA 0.01 0.06 0.34 -0.75 4.29 3.95 2da5A1 GLU 36 HB2 0.00 0.01 0.09 -0.04 2.09 2.14 2da5A1 GLU 36 HB3 -0.00 0.00 0.00 -0.04 1.99 1.95 2da5A1 GLU 36 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 2da5A1 GLU 36 HG3 0.04 0.03 -0.21 -0.04 2.34 2.15 2da5A1 LEU 37 H 0.02 0.29 -0.72 -0.55 8.37 7.40 2da5A1 LEU 37 HA 0.06 0.01 0.46 -0.75 4.35 4.12 2da5A1 LEU 37 HB2 0.03 0.12 0.18 -0.04 1.64 1.94 2da5A1 LEU 37 HB3 0.05 -0.13 -0.05 -0.04 1.64 1.47 2da5A1 LEU 37 HG 0.04 0.15 -0.24 -0.04 1.64 1.55 2da5A1 LEU 37 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 2da5A1 LEU 37 HD23 0.19 -0.03 -0.08 -0.04 0.89 0.92 2da5A1 ASP 38 H 0.01 0.67 0.04 -0.55 8.40 8.57 2da5A1 ASP 38 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 2da5A1 ASP 38 HB2 0.01 0.01 0.14 -0.04 2.71 2.84 2da5A1 ASP 38 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2da5A1 ARG 39 H 0.01 0.33 -0.36 -0.55 8.46 7.88 2da5A1 ARG 39 HA -0.00 0.08 0.46 -0.75 4.34 4.13 2da5A1 ARG 39 HB2 0.01 0.14 0.15 -0.04 1.90 2.15 2da5A1 ARG 39 HB3 0.00 -0.00 -0.02 -0.04 1.80 1.74 2da5A1 ARG 39 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.61 2da5A1 ARG 39 HG3 0.00 -0.00 0.00 -0.04 1.67 1.63 2da5A1 ARG 39 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2da5A1 ARG 39 HD3 -0.00 0.00 0.00 -0.04 3.22 3.19 2da5A1 LEU 40 H 0.01 0.40 -0.02 -0.55 8.37 8.21 2da5A1 LEU 40 HA -0.02 0.02 0.41 -0.75 4.35 4.00 2da5A1 LEU 40 HB2 0.02 0.10 0.15 -0.04 1.64 1.86 2da5A1 LEU 40 HB3 -0.05 -0.09 -0.01 -0.04 1.64 1.45 2da5A1 LEU 40 HG 0.03 0.09 0.13 -0.04 1.64 1.84 2da5A1 LEU 40 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.98 2da5A1 LEU 40 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2da5A1 ARG 41 H -0.00 0.67 -0.30 -0.55 8.46 8.27 2da5A1 ARG 41 HA -0.02 -0.15 0.30 -0.75 4.34 3.71 2da5A1 ARG 41 HB2 0.00 0.21 0.09 -0.04 1.90 2.16 2da5A1 ARG 41 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 2da5A1 ARG 41 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.52 2da5A1 ARG 41 HG3 0.01 0.10 -0.10 -0.04 1.67 1.64 2da5A1 ARG 41 HD2 0.01 -0.35 0.05 -0.04 3.22 2.89 2da5A1 ARG 41 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2da5A1 SER 42 H -0.01 0.44 -0.64 -0.55 8.46 7.70 2da5A1 SER 42 HA -0.01 0.03 0.43 -0.75 4.49 4.18 2da5A1 SER 42 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 2da5A1 SER 42 HB3 -0.01 0.10 0.17 -0.04 3.93 4.14 2da5A1 GLU 43 H -0.03 0.29 -0.01 -0.55 8.60 8.30 2da5A1 GLU 43 HA -0.03 0.11 0.59 -0.75 4.29 4.20 2da5A1 GLU 43 HB2 -0.06 -0.02 0.20 -0.04 2.09 2.17 2da5A1 GLU 43 HB3 -0.05 0.00 0.03 -0.04 1.99 1.93 2da5A1 GLU 43 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 2da5A1 GLU 43 HG3 -0.03 0.04 0.07 -0.04 2.34 2.39 2da5A1 THR 44 H -0.07 0.62 0.14 -0.55 8.28 8.42 2da5A1 THR 44 HA -0.10 -0.07 0.40 -0.75 4.39 3.86 2da5A1 THR 44 HB -0.13 -0.07 -0.03 -0.04 4.32 4.05 2da5A1 THR 44 HG23 -0.22 0.00 0.02 -0.04 1.22 0.99 2da5A1 LYS 45 H -0.04 0.25 -0.62 -0.55 8.42 7.46 2da5A1 LYS 45 HA -0.02 0.22 0.33 -0.75 4.32 4.10 2da5A1 LYS 45 HB2 -0.03 0.10 -0.16 -0.04 1.87 1.75 2da5A1 LYS 45 HB3 -0.02 -0.11 0.21 -0.04 1.79 1.84 2da5A1 LYS 45 HG2 -0.03 0.24 -0.21 -0.04 1.46 1.42 2da5A1 LYS 45 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.25 2da5A1 LYS 45 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.68 2da5A1 LYS 45 HD3 -0.01 0.05 0.08 -0.04 1.68 1.75 2da5A1 LYS 45 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2da5A1 LYS 45 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2da5A1 MET 46 H -0.03 0.06 -0.18 -0.55 8.47 7.78 2da5A1 MET 46 HA -0.01 0.23 0.87 -0.75 4.52 4.86 2da5A1 MET 46 HB2 -0.03 -0.04 -0.12 -0.04 2.15 1.91 2da5A1 MET 46 HB3 -0.01 -0.17 0.10 -0.04 2.03 1.91 2da5A1 MET 46 HG2 -0.03 0.16 -0.22 -0.04 2.63 2.51 2da5A1 MET 46 HG3 -0.06 0.11 -0.30 -0.04 2.56 2.27 2da5A1 MET 46 HE3 -0.08 -0.02 -0.18 -0.04 2.10 1.78 2da5A1 THR 47 H 0.01 0.10 0.16 -0.55 8.28 8.00 2da5A1 THR 47 HA 0.01 0.30 0.83 -0.75 4.39 4.78 2da5A1 THR 47 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 2da5A1 THR 47 HG23 0.01 0.07 -0.04 -0.04 1.22 1.22 2da5A1 ARG 48 H 0.02 0.25 0.16 -0.55 8.46 8.34 2da5A1 ARG 48 HA 0.05 0.08 0.33 -0.75 4.34 4.05 2da5A1 ARG 48 HB2 0.03 -0.01 0.19 -0.04 1.90 2.06 2da5A1 ARG 48 HB3 0.04 0.08 0.02 -0.04 1.80 1.89 2da5A1 ARG 48 HG2 0.02 0.10 0.06 -0.04 1.67 1.81 2da5A1 ARG 48 HG3 0.04 0.01 0.04 -0.04 1.67 1.71 2da5A1 ARG 48 HD2 0.02 0.05 -0.03 -0.04 3.22 3.21 2da5A1 ARG 48 HD3 0.02 -0.14 0.07 -0.04 3.22 3.13 2da5A1 ARG 49 H 0.03 0.06 -0.22 -0.55 8.46 7.77 2da5A1 ARG 49 HA 0.05 0.21 0.45 -0.75 4.34 4.30 2da5A1 ARG 49 HB2 0.03 0.04 0.05 -0.04 1.90 1.98 2da5A1 ARG 49 HB3 0.03 0.08 0.13 -0.04 1.80 1.99 2da5A1 ARG 49 HG2 0.02 -0.10 0.03 -0.04 1.67 1.59 2da5A1 ARG 49 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.60 2da5A1 ARG 49 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 2da5A1 ARG 49 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2da5A1 GLU 50 H 0.03 0.01 -0.24 -0.55 8.60 7.86 2da5A1 GLU 50 HA 0.05 0.09 0.39 -0.75 4.29 4.05 2da5A1 GLU 50 HB2 0.02 -0.08 0.25 -0.04 2.09 2.23 2da5A1 GLU 50 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2da5A1 GLU 50 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 2da5A1 GLU 50 HG3 0.02 -0.05 0.07 -0.04 2.34 2.35 2da5A1 ILE 51 H 0.05 0.58 -0.08 -0.55 8.25 8.25 2da5A1 ILE 51 HA 0.04 0.00 0.35 -0.75 4.18 3.82 2da5A1 ILE 51 HB 0.11 0.05 0.03 -0.04 1.89 2.04 2da5A1 ILE 51 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.26 2da5A1 ILE 51 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 2da5A1 ILE 51 HG23 0.20 0.00 -0.15 -0.04 0.93 0.94 2da5A1 ILE 51 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 2da5A1 ASP 52 H 0.14 0.61 -0.09 -0.55 8.40 8.51 2da5A1 ASP 52 HA 0.31 0.01 0.32 -0.75 4.63 4.52 2da5A1 ASP 52 HB2 0.11 0.15 0.11 -0.04 2.71 3.04 2da5A1 ASP 52 HB3 0.10 0.07 0.00 -0.04 2.70 2.82 2da5A1 SER 53 H 0.12 0.43 -0.46 -0.55 8.46 8.01 2da5A1 SER 53 HA 0.07 0.03 0.33 -0.75 4.49 4.17 2da5A1 SER 53 HB2 0.06 0.14 0.11 -0.04 3.95 4.22 2da5A1 SER 53 HB3 0.08 0.06 0.06 -0.04 3.93 4.08 2da5A1 TRP 54 H 0.24 0.43 -0.14 -0.55 7.97 7.95 2da5A1 TRP 54 HA -0.10 0.00 0.36 -0.75 4.62 4.13 2da5A1 TRP 54 HB2 -0.14 -0.01 0.14 -0.04 3.23 3.18 2da5A1 TRP 54 HB3 -0.29 0.13 0.24 -0.04 3.23 3.28 2da5A1 TRP 54 HD1 -0.13 0.00 0.01 -0.04 7.22 7.06 2da5A1 TRP 54 HE1 -0.16 -0.02 -0.01 -0.04 10.20 9.96 2da5A1 TRP 54 HE3 -1.59 0.04 -0.01 -0.04 7.59 5.99 2da5A1 TRP 54 HZ2 -0.24 -0.00 -0.04 -0.04 7.44 7.12 2da5A1 TRP 54 HZ3 -0.86 0.09 -0.03 -0.04 7.13 6.29 2da5A1 TRP 54 HH2 -0.43 0.04 -0.11 -0.04 7.19 6.64 2da5A1 PHE 55 H 0.41 0.44 -0.01 -0.55 8.34 8.63 2da5A1 PHE 55 HA -0.23 -0.08 0.46 -0.75 4.62 4.01 2da5A1 PHE 55 HB2 0.19 0.08 0.21 -0.04 3.15 3.59 2da5A1 PHE 55 HB3 0.18 0.09 0.11 -0.04 3.06 3.41 2da5A1 PHE 55 HD2 0.42 -0.08 0.05 -0.04 7.28 7.63 2da5A1 PHE 55 HE2 0.40 -0.07 -0.04 -0.04 7.38 7.63 2da5A1 PHE 55 HZ 0.12 -0.06 -0.05 -0.04 7.32 7.29 2da5A1 SER 56 H 0.18 0.52 -0.14 -0.55 8.46 8.48 2da5A1 SER 56 HA 0.04 -0.03 0.36 -0.75 4.49 4.10 2da5A1 SER 56 HB2 0.07 0.05 0.12 -0.04 3.95 4.16 2da5A1 SER 56 HB3 0.02 0.11 0.05 -0.04 3.93 4.07 2da5A1 GLU 57 H -0.16 0.46 -0.57 -0.55 8.60 7.77 2da5A1 GLU 57 HA -0.15 0.09 0.80 -0.75 4.29 4.28 2da5A1 GLU 57 HB2 -0.22 0.14 0.19 -0.04 2.09 2.16 2da5A1 GLU 57 HB3 -0.24 -0.10 0.07 -0.04 1.99 1.67 2da5A1 GLU 57 HG2 -0.08 0.01 -0.09 -0.04 2.34 2.14 2da5A1 GLU 57 HG3 -0.08 -0.08 -0.04 -0.04 2.34 2.09 2da5A1 ARG 58 H -0.56 0.50 0.15 -0.55 8.46 8.00 2da5A1 ARG 58 HA -0.59 0.11 0.82 -0.75 4.34 3.93 2da5A1 ARG 58 HB2 -2.27 -0.01 0.01 -0.04 1.90 -0.42 2da5A1 ARG 58 HB3 -1.63 -0.03 0.19 -0.04 1.80 0.29 2da5A1 ARG 58 HG2 -1.53 -0.03 -0.05 -0.04 1.67 0.02 2da5A1 ARG 58 HG3 -1.00 0.01 -0.26 -0.04 1.67 0.38 2da5A1 ARG 58 HD2 -0.46 -0.02 0.06 -0.04 3.22 2.76 2da5A1 ARG 58 HD3 -0.61 -0.01 -0.00 -0.04 3.22 2.56 2da5A1 ARG 59 H -0.35 0.54 0.31 -0.55 8.46 8.41 2da5A1 ARG 59 HA 0.17 0.02 0.35 -0.75 4.34 4.11 2da5A1 ARG 59 HB2 0.32 -0.01 0.07 -0.04 1.90 2.24 2da5A1 ARG 59 HB3 0.40 0.01 0.15 -0.04 1.80 2.31 2da5A1 ARG 59 HG2 0.04 0.19 -0.05 -0.04 1.67 1.81 2da5A1 ARG 59 HG3 0.06 0.01 -0.38 -0.04 1.67 1.32 2da5A1 ARG 59 HD2 0.19 -0.02 -0.16 -0.04 3.22 3.19 2da5A1 ARG 59 HD3 0.08 -0.01 -0.15 -0.04 3.22 3.11 2da5A1 LYS 60 H -0.12 0.17 -0.83 -0.55 8.42 7.08 2da5A1 LYS 60 HA -0.02 0.09 0.52 -0.75 4.32 4.16 2da5A1 LYS 60 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 2da5A1 LYS 60 HB3 -0.04 0.11 0.05 -0.04 1.79 1.87 2da5A1 LYS 60 HG2 -0.13 -0.03 -0.12 -0.04 1.46 1.14 2da5A1 LYS 60 HG3 -0.11 0.03 -0.26 -0.04 1.46 1.09 2da5A1 LYS 60 HD2 -0.06 -0.01 0.07 -0.04 1.69 1.65 2da5A1 LYS 60 HD3 -0.09 -0.04 0.12 -0.04 1.68 1.63 2da5A1 LYS 60 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.85 2da5A1 LYS 60 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.82 2da5A1 LYS 61 H -0.16 0.36 -0.25 -0.55 8.42 7.82 2da5A1 LYS 61 HA -0.07 0.05 0.54 -0.75 4.32 4.09 2da5A1 LYS 61 HB2 -0.17 0.26 0.29 -0.04 1.87 2.21 2da5A1 LYS 61 HB3 -0.17 0.00 0.17 -0.04 1.79 1.76 2da5A1 LYS 61 HG2 -0.06 -0.07 0.09 -0.04 1.46 1.38 2da5A1 LYS 61 HG3 -0.08 0.00 0.10 -0.04 1.46 1.44 2da5A1 LYS 61 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.52 2da5A1 LYS 61 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2da5A1 LYS 61 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 2da5A1 LYS 61 HE3 -0.16 0.10 0.07 -0.04 2.99 2.95 2da5A1 VAL 62 H -0.08 0.50 -0.12 -0.55 8.24 7.99 2da5A1 VAL 62 HA -0.00 0.03 0.43 -0.75 4.13 3.83 2da5A1 VAL 62 HB 0.11 0.10 -0.06 -0.04 2.12 2.22 2da5A1 VAL 62 HG13 0.08 -0.01 -0.00 -0.04 0.97 1.00 2da5A1 VAL 62 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.76 2da5A1 ASN 63 H -0.00 0.12 -0.67 -0.55 8.53 7.44 2da5A1 ASN 63 HA 0.02 0.10 0.54 -0.75 4.76 4.66 2da5A1 ASN 63 HB2 0.01 0.07 0.15 -0.04 2.88 3.07 2da5A1 ASN 63 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 2da5A1 ASN 63 HD21 0.03 0.08 0.03 -0.04 7.03 7.13 2da5A1 ASN 63 HD22 0.05 -0.13 -0.01 -0.04 7.74 7.61 2da5A1 ALA 64 H -0.01 0.13 -0.31 -0.55 8.40 7.66 2da5A1 ALA 64 HA -0.00 0.09 0.71 -0.75 4.34 4.38 2da5A1 ALA 64 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2da5A1 GLU 65 H -0.01 0.44 0.06 -0.55 8.60 8.54 2da5A1 GLU 65 HA -0.00 -0.04 0.32 -0.75 4.29 3.82 2da5A1 GLU 65 HB2 -0.00 -0.06 0.16 -0.04 2.09 2.15 2da5A1 GLU 65 HB3 -0.01 0.18 0.18 -0.04 1.99 2.30 2da5A1 GLU 65 HG2 0.01 0.18 -0.07 -0.04 2.34 2.41 2da5A1 GLU 65 HG3 0.01 0.03 -0.37 -0.04 2.34 1.97 2da5A1 GLU 66 H 0.00 0.13 0.13 -0.55 8.60 8.32 2da5A1 GLU 66 HA 0.01 0.02 0.31 -0.75 4.29 3.88 2da5A1 GLU 66 HB2 0.01 -0.11 -0.23 -0.04 2.09 1.71 2da5A1 GLU 66 HB3 0.01 0.19 0.10 -0.04 1.99 2.24 2da5A1 GLU 66 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 2da5A1 GLU 66 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 2da5A1 THR 67 H 0.00 -0.07 -0.19 -0.55 8.28 7.48 2da5A1 THR 67 HA 0.00 0.11 0.35 -0.75 4.39 4.09 2da5A1 THR 67 HB 0.00 -0.05 -0.03 -0.04 4.32 4.20 2da5A1 THR 67 HG23 0.00 -0.06 0.03 -0.04 1.22 1.16 2da5A1 LYS 68 H 0.00 0.10 0.19 -0.55 8.42 8.15 2da5A1 LYS 68 HA 0.00 0.07 0.38 -0.75 4.32 4.02 2da5A1 LYS 68 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 2da5A1 LYS 68 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 2da5A1 LYS 68 HG2 0.00 -0.12 0.10 -0.04 1.46 1.40 2da5A1 LYS 68 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 2da5A1 LYS 68 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2da5A1 LYS 68 HD3 0.00 0.05 0.06 -0.04 1.68 1.75 2da5A1 LYS 68 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2da5A1 LYS 68 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 2da5A1 LYS 69 H 0.00 -0.07 -0.33 -0.55 8.42 7.46 2da5A1 LYS 69 HA 0.00 -0.01 0.29 -0.75 4.32 3.84 2da5A1 LYS 69 HB2 0.00 -0.04 0.03 -0.04 1.87 1.83 2da5A1 LYS 69 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 2da5A1 LYS 69 HG2 0.00 -0.05 -0.20 -0.04 1.46 1.18 2da5A1 LYS 69 HG3 0.00 0.03 -0.63 -0.04 1.46 0.83 2da5A1 LYS 69 HD2 0.00 0.01 -0.16 -0.04 1.69 1.50 2da5A1 LYS 69 HD3 0.00 -0.00 -0.11 -0.04 1.68 1.53 2da5A1 LYS 69 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2da5A1 LYS 69 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 2da5A1 SER 70 H 0.00 0.05 0.09 -0.55 8.46 8.06 2da5A1 SER 70 HA 0.00 0.20 0.68 -0.75 4.49 4.62 2da5A1 SER 70 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2da5A1 SER 70 HB3 0.00 -0.05 0.22 -0.04 3.93 4.06 2da5A1 GLY 71 H 0.00 0.40 -0.02 -0.55 8.43 8.27 2da5A1 GLY 71 HA2 0.00 0.20 0.86 -0.51 4.01 4.56 2da5A1 GLY 71 HA3 0.00 -0.02 0.22 -0.51 4.01 3.70 2da5A1 PRO 72 HA 0.00 0.08 0.43 -0.51 4.44 4.44 2da5A1 PRO 72 HB2 0.00 0.00 0.12 -0.04 2.28 2.36 2da5A1 PRO 72 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2da5A1 PRO 72 HG2 0.00 0.01 0.11 -0.04 2.03 2.12 2da5A1 PRO 72 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2da5A1 PRO 72 HD2 0.00 0.15 0.08 -0.04 3.68 3.87 2da5A1 PRO 72 HD3 0.00 0.08 -0.27 -0.04 3.65 3.42 2da5A1 SER 73 H 0.00 0.41 0.30 -0.55 8.46 8.63 2da5A1 SER 73 HA 0.00 0.10 0.66 -0.75 4.49 4.49 2da5A1 SER 73 HB2 0.00 0.10 -0.17 -0.04 3.95 3.84 2da5A1 SER 73 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 2da5A1 SER 74 H 0.00 0.09 0.09 -0.55 8.46 8.10 2da5A1 SER 74 HA 0.01 -0.04 0.37 -0.75 4.49 4.07 2da5A1 SER 74 HB2 0.00 -0.02 0.13 -0.04 3.95 4.03 2da5A1 SER 74 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 2da5A1 GLY 75 H 0.01 0.05 0.24 -0.55 8.43 8.19 2da5A1 GLY 75 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2da5A1 GLY 75 HA3 0.01 0.07 0.26 -0.51 4.01 3.84