============================================================================= 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 -8.519 4.795 -8.320 -99.200 -91.000 PHE 26 1.000 7.130 4.287 3.766 -99.200 -91.000 TRP 54 1.040 -0.946 2.874 0.801 -99.200 -91.000 TRP6 54 1.020 1.019 2.810 2.105 -99.200 -91.000 PHE 55 1.000 4.771 -0.160 0.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da5A15 GLY 1 HA2 -0.00 -0.02 0.09 -0.51 4.01 3.56 2da5A15 GLY 1 HA3 -0.00 -0.08 0.18 -0.51 4.01 3.59 2da5A15 SER 2 H -0.01 0.07 0.07 -0.55 8.46 8.04 2da5A15 SER 2 HA -0.01 -0.04 0.31 -0.75 4.49 4.00 2da5A15 SER 2 HB2 -0.00 -0.03 -0.19 -0.04 3.95 3.68 2da5A15 SER 2 HB3 -0.00 0.26 0.27 -0.04 3.93 4.42 2da5A15 SER 3 H -0.01 -0.07 -0.07 -0.55 8.46 7.77 2da5A15 SER 3 HA -0.00 0.24 0.86 -0.75 4.49 4.83 2da5A15 SER 3 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.94 2da5A15 SER 3 HB3 -0.00 0.09 -0.13 -0.04 3.93 3.84 2da5A15 GLY 4 H -0.01 -0.19 -0.02 -0.55 8.43 7.67 2da5A15 GLY 4 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 2da5A15 GLY 4 HA3 -0.01 0.29 0.86 -0.51 4.01 4.64 2da5A15 SER 5 H -0.01 0.07 0.12 -0.55 8.46 8.10 2da5A15 SER 5 HA -0.01 0.00 0.39 -0.75 4.49 4.11 2da5A15 SER 5 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 2da5A15 SER 5 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 2da5A15 SER 6 H -0.01 0.15 0.18 -0.55 8.46 8.23 2da5A15 SER 6 HA -0.01 0.14 0.85 -0.75 4.49 4.71 2da5A15 SER 6 HB2 -0.01 0.13 -0.11 -0.04 3.95 3.92 2da5A15 SER 6 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.94 2da5A15 GLY 7 H -0.02 0.28 0.15 -0.55 8.43 8.29 2da5A15 GLY 7 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 2da5A15 GLY 7 HA3 -0.02 0.09 0.41 -0.51 4.01 3.98 2da5A15 PRO 8 HA -0.04 0.03 0.47 -0.51 4.44 4.39 2da5A15 PRO 8 HB2 -0.04 0.09 -0.05 -0.04 2.28 2.23 2da5A15 PRO 8 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 2da5A15 PRO 8 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 2da5A15 PRO 8 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2da5A15 PRO 8 HD2 -0.02 0.12 0.22 -0.04 3.68 3.95 2da5A15 PRO 8 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 2da5A15 THR 9 H -0.07 0.10 0.19 -0.55 8.28 7.95 2da5A15 THR 9 HA -0.06 0.16 0.84 -0.75 4.39 4.57 2da5A15 THR 9 HB -0.06 0.02 0.05 -0.04 4.32 4.29 2da5A15 THR 9 HG23 -0.12 -0.02 0.00 -0.04 1.22 1.05 2da5A15 LYS 10 H -0.08 0.13 0.12 -0.55 8.42 8.04 2da5A15 LYS 10 HA -0.18 0.16 0.80 -0.75 4.32 4.34 2da5A15 LYS 10 HB2 0.01 -0.04 0.11 -0.04 1.87 1.92 2da5A15 LYS 10 HB3 -0.04 0.02 -0.02 -0.04 1.79 1.71 2da5A15 LYS 10 HG2 -0.04 -0.08 0.03 -0.04 1.46 1.33 2da5A15 LYS 10 HG3 -0.01 0.18 -0.23 -0.04 1.46 1.37 2da5A15 LYS 10 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 2da5A15 LYS 10 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 2da5A15 LYS 10 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2da5A15 LYS 10 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 2da5A15 TYR 11 H 0.11 0.09 0.12 -0.55 8.29 8.06 2da5A15 TYR 11 HA 0.00 0.08 0.58 -0.75 4.56 4.47 2da5A15 TYR 11 HB2 0.02 0.03 0.08 -0.04 3.06 3.14 2da5A15 TYR 11 HB3 0.01 -0.01 0.09 -0.04 2.98 3.03 2da5A15 TYR 11 HD2 0.01 -0.01 0.04 -0.04 7.15 7.16 2da5A15 TYR 11 HE2 0.01 0.00 -0.00 -0.04 6.85 6.81 2da5A15 LYS 12 H 0.13 0.04 0.15 -0.55 8.42 8.18 2da5A15 LYS 12 HA 0.04 -0.00 0.33 -0.75 4.32 3.94 2da5A15 LYS 12 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 2da5A15 LYS 12 HB3 0.05 -0.03 0.16 -0.04 1.79 1.94 2da5A15 LYS 12 HG2 0.06 0.20 -0.24 -0.04 1.46 1.44 2da5A15 LYS 12 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.42 2da5A15 LYS 12 HD2 0.06 0.00 0.04 -0.04 1.69 1.76 2da5A15 LYS 12 HD3 0.13 -0.14 0.09 -0.04 1.68 1.73 2da5A15 LYS 12 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2da5A15 LYS 12 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2da5A15 GLU 13 H 0.04 0.01 0.15 -0.55 8.60 8.25 2da5A15 GLU 13 HA 0.06 0.09 0.40 -0.75 4.29 4.09 2da5A15 GLU 13 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 2da5A15 GLU 13 HB3 0.03 0.00 0.14 -0.04 1.99 2.13 2da5A15 GLU 13 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 2da5A15 GLU 13 HG3 0.03 0.02 -0.16 -0.04 2.34 2.19 2da5A15 ARG 14 H 0.08 0.07 0.15 -0.55 8.46 8.21 2da5A15 ARG 14 HA 0.03 0.19 0.68 -0.75 4.34 4.49 2da5A15 ARG 14 HB2 0.11 0.00 0.09 -0.04 1.90 2.06 2da5A15 ARG 14 HB3 -0.01 -0.11 0.15 -0.04 1.80 1.79 2da5A15 ARG 14 HG2 0.15 0.08 -0.05 -0.04 1.67 1.81 2da5A15 ARG 14 HG3 0.26 0.00 0.02 -0.04 1.67 1.91 2da5A15 ARG 14 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 2da5A15 ARG 14 HD3 -0.05 -0.09 0.04 -0.04 3.22 3.08 2da5A15 ALA 15 H -0.02 0.09 0.19 -0.55 8.40 8.11 2da5A15 ALA 15 HA -0.00 0.26 0.62 -0.75 4.34 4.47 2da5A15 ALA 15 HB3 -0.02 -0.02 0.15 -0.04 1.41 1.48 2da5A15 PRO 16 HA -0.00 0.11 0.41 -0.51 4.44 4.44 2da5A15 PRO 16 HB2 -0.01 0.06 0.03 -0.04 2.28 2.33 2da5A15 PRO 16 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2da5A15 PRO 16 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2da5A15 PRO 16 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2da5A15 PRO 16 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 2da5A15 PRO 16 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 2da5A15 GLU 17 H -0.03 0.02 -0.36 -0.55 8.60 7.69 2da5A15 GLU 17 HA -0.03 0.20 0.67 -0.75 4.29 4.38 2da5A15 GLU 17 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.05 2da5A15 GLU 17 HB3 -0.03 0.15 -0.03 -0.04 1.99 2.03 2da5A15 GLU 17 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.31 2da5A15 GLU 17 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.18 2da5A15 GLN 18 H -0.06 -0.00 -0.06 -0.55 8.47 7.80 2da5A15 GLN 18 HA -0.11 0.18 0.33 -0.75 4.36 4.00 2da5A15 GLN 18 HB2 -0.12 -0.08 0.16 -0.04 2.15 2.07 2da5A15 GLN 18 HB3 -0.17 -0.00 0.08 -0.04 2.02 1.88 2da5A15 GLN 18 HG2 -0.08 0.27 0.17 -0.04 2.40 2.73 2da5A15 GLN 18 HG3 -0.06 -0.15 0.13 -0.04 2.39 2.27 2da5A15 GLN 18 HE21 -0.09 0.20 0.06 -0.04 6.97 7.11 2da5A15 GLN 18 HE22 -0.06 -0.08 -0.00 -0.04 7.69 7.51 2da5A15 LEU 19 H -0.10 0.46 -0.08 -0.55 8.37 8.09 2da5A15 LEU 19 HA -0.33 0.00 0.37 -0.75 4.35 3.63 2da5A15 LEU 19 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 2da5A15 LEU 19 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 2da5A15 LEU 19 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 2da5A15 LEU 19 HD13 0.09 0.01 -0.09 -0.04 0.93 0.89 2da5A15 LEU 19 HD23 0.19 -0.01 0.01 -0.04 0.89 1.05 2da5A15 ARG 20 H -0.06 0.23 -0.45 -0.55 8.46 7.63 2da5A15 ARG 20 HA -0.02 -0.01 0.28 -0.75 4.34 3.84 2da5A15 ARG 20 HB2 -0.02 0.10 0.14 -0.04 1.90 2.07 2da5A15 ARG 20 HB3 -0.04 0.21 0.05 -0.04 1.80 1.98 2da5A15 ARG 20 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.36 2da5A15 ARG 20 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.63 2da5A15 ARG 20 HD2 -0.02 0.07 -0.01 -0.04 3.22 3.21 2da5A15 ARG 20 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2da5A15 ALA 21 H -0.12 0.31 -0.74 -0.55 8.40 7.30 2da5A15 ALA 21 HA -0.05 0.07 0.57 -0.75 4.34 4.17 2da5A15 ALA 21 HB3 -0.10 0.03 0.07 -0.04 1.41 1.37 2da5A15 LEU 22 H -0.33 0.43 0.13 -0.55 8.37 8.04 2da5A15 LEU 22 HA -0.39 0.04 0.41 -0.75 4.35 3.65 2da5A15 LEU 22 HB2 -1.21 -0.06 0.20 -0.04 1.64 0.53 2da5A15 LEU 22 HB3 -2.47 0.03 -0.00 -0.04 1.64 -0.84 2da5A15 LEU 22 HG -0.61 0.14 -0.01 -0.04 1.64 1.12 2da5A15 LEU 22 HD13 -1.63 -0.02 -0.08 -0.04 0.93 -0.84 2da5A15 LEU 22 HD23 -0.59 -0.01 -0.03 -0.04 0.89 0.22 2da5A15 GLU 23 H -0.25 0.53 0.06 -0.55 8.60 8.40 2da5A15 GLU 23 HA 0.35 0.04 0.34 -0.75 4.29 4.25 2da5A15 GLU 23 HB2 0.06 0.01 -0.02 -0.04 2.09 2.10 2da5A15 GLU 23 HB3 0.16 0.02 -0.05 -0.04 1.99 2.07 2da5A15 GLU 23 HG2 0.33 0.01 -0.00 -0.04 2.34 2.64 2da5A15 GLU 23 HG3 0.08 -0.03 0.01 -0.04 2.34 2.37 2da5A15 SER 24 H 0.03 0.32 -0.28 -0.55 8.46 7.99 2da5A15 SER 24 HA 0.09 -0.01 0.37 -0.75 4.49 4.18 2da5A15 SER 24 HB2 0.03 0.08 0.19 -0.04 3.95 4.20 2da5A15 SER 24 HB3 0.02 0.08 0.14 -0.04 3.93 4.13 2da5A15 SER 25 H 0.06 0.46 -0.39 -0.55 8.46 8.04 2da5A15 SER 25 HA 0.09 -0.05 0.47 -0.75 4.49 4.25 2da5A15 SER 25 HB2 0.06 0.11 0.19 -0.04 3.95 4.26 2da5A15 SER 25 HB3 0.22 0.08 0.15 -0.04 3.93 4.34 2da5A15 PHE 26 H 0.37 0.46 -0.28 -0.55 8.34 8.34 2da5A15 PHE 26 HA 0.37 0.27 0.45 -0.75 4.62 4.96 2da5A15 PHE 26 HB2 0.58 -0.04 0.08 -0.04 3.15 3.74 2da5A15 PHE 26 HB3 0.28 0.12 0.18 -0.04 3.06 3.60 2da5A15 PHE 26 HD2 0.39 0.08 0.01 -0.04 7.28 7.72 2da5A15 PHE 26 HE2 0.12 -0.03 0.00 -0.04 7.38 7.43 2da5A15 PHE 26 HZ 0.06 -0.00 0.02 -0.04 7.32 7.36 2da5A15 ALA 27 H 0.22 0.41 -0.08 -0.55 8.40 8.41 2da5A15 ALA 27 HA -0.07 -0.02 0.26 -0.75 4.34 3.76 2da5A15 ALA 27 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2da5A15 GLN 28 H 0.02 0.19 -0.66 -0.55 8.47 7.47 2da5A15 GLN 28 HA -0.03 0.01 0.51 -0.75 4.36 4.10 2da5A15 GLN 28 HB2 0.01 0.18 0.15 -0.04 2.15 2.44 2da5A15 GLN 28 HB3 -0.01 -0.10 0.01 -0.04 2.02 1.87 2da5A15 GLN 28 HG2 0.02 0.10 0.02 -0.04 2.40 2.50 2da5A15 GLN 28 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 2da5A15 GLN 28 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2da5A15 GLN 28 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 2da5A15 ASN 29 H -0.04 0.51 0.07 -0.55 8.53 8.53 2da5A15 ASN 29 HA -0.14 0.13 0.64 -0.75 4.76 4.64 2da5A15 ASN 29 HB2 -0.06 0.02 -0.24 -0.04 2.88 2.56 2da5A15 ASN 29 HB3 -0.08 -0.07 -0.09 -0.04 2.79 2.51 2da5A15 ASN 29 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.87 2da5A15 ASN 29 HD22 -0.07 0.11 0.08 -0.04 7.74 7.82 2da5A15 PRO 30 HA 0.20 0.09 0.49 -0.51 4.44 4.71 2da5A15 PRO 30 HB2 0.10 0.00 -0.01 -0.04 2.28 2.33 2da5A15 PRO 30 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 2da5A15 PRO 30 HG2 -0.06 -0.09 0.13 -0.04 2.03 1.96 2da5A15 PRO 30 HG3 -0.06 0.07 0.08 -0.04 2.03 2.07 2da5A15 PRO 30 HD2 -0.11 0.07 0.19 -0.04 3.68 3.78 2da5A15 PRO 30 HD3 -0.19 0.23 0.12 -0.04 3.65 3.77 2da5A15 LEU 31 H -0.13 0.13 -0.08 -0.55 8.37 7.74 2da5A15 LEU 31 HA -0.44 0.24 0.91 -0.75 4.35 4.31 2da5A15 LEU 31 HB2 -0.06 -0.04 0.15 -0.04 1.64 1.64 2da5A15 LEU 31 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 2da5A15 LEU 31 HG 0.00 -0.05 -0.23 -0.04 1.64 1.32 2da5A15 LEU 31 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2da5A15 LEU 31 HD23 0.03 0.07 -0.07 -0.04 0.89 0.87 2da5A15 PRO 32 HA -0.08 0.03 0.37 -0.51 4.44 4.25 2da5A15 PRO 32 HB2 -0.02 -0.05 -0.09 -0.04 2.28 2.08 2da5A15 PRO 32 HB3 -0.06 0.09 -0.00 -0.04 2.02 2.00 2da5A15 PRO 32 HG2 -0.03 -0.05 -0.07 -0.04 2.03 1.85 2da5A15 PRO 32 HG3 -0.04 0.11 -0.08 -0.04 2.03 1.98 2da5A15 PRO 32 HD2 -0.86 0.10 0.11 -0.04 3.68 2.98 2da5A15 PRO 32 HD3 -0.72 0.36 -0.41 -0.04 3.65 2.84 2da5A15 LEU 33 H -0.03 0.05 0.13 -0.55 8.37 7.98 2da5A15 LEU 33 HA -0.01 0.25 0.56 -0.75 4.35 4.40 2da5A15 LEU 33 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.62 2da5A15 LEU 33 HB3 -0.00 -0.15 0.21 -0.04 1.64 1.66 2da5A15 LEU 33 HG -0.02 0.07 0.04 -0.04 1.64 1.69 2da5A15 LEU 33 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 2da5A15 LEU 33 HD23 -0.01 0.03 0.02 -0.04 0.89 0.88 2da5A15 ASP 34 H 0.00 0.19 0.14 -0.55 8.40 8.19 2da5A15 ASP 34 HA 0.02 0.12 0.38 -0.75 4.63 4.39 2da5A15 ASP 34 HB2 0.01 -0.02 0.19 -0.04 2.71 2.84 2da5A15 ASP 34 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2da5A15 GLU 35 H 0.00 0.10 -0.05 -0.55 8.60 8.11 2da5A15 GLU 35 HA 0.00 0.11 0.35 -0.75 4.29 4.00 2da5A15 GLU 35 HB2 -0.00 -0.09 0.09 -0.04 2.09 2.05 2da5A15 GLU 35 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 2da5A15 GLU 35 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 2da5A15 GLU 35 HG3 -0.00 -0.06 0.09 -0.04 2.34 2.33 2da5A15 GLU 36 H 0.00 0.04 -0.21 -0.55 8.60 7.89 2da5A15 GLU 36 HA 0.01 0.07 0.35 -0.75 4.29 3.97 2da5A15 GLU 36 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.13 2da5A15 GLU 36 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 2da5A15 GLU 36 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2da5A15 GLU 36 HG3 0.03 0.04 -0.20 -0.04 2.34 2.17 2da5A15 LEU 37 H 0.02 0.41 -0.47 -0.55 8.37 7.77 2da5A15 LEU 37 HA 0.06 0.01 0.38 -0.75 4.35 4.04 2da5A15 LEU 37 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 2da5A15 LEU 37 HB3 0.05 -0.12 -0.06 -0.04 1.64 1.47 2da5A15 LEU 37 HG 0.05 0.08 -0.21 -0.04 1.64 1.52 2da5A15 LEU 37 HD13 0.05 -0.00 -0.22 -0.04 0.93 0.71 2da5A15 LEU 37 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 2da5A15 ASP 38 H 0.01 0.67 -0.10 -0.55 8.40 8.44 2da5A15 ASP 38 HA 0.01 -0.03 0.35 -0.75 4.63 4.20 2da5A15 ASP 38 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 2da5A15 ASP 38 HB3 0.00 0.19 0.15 -0.04 2.70 3.01 2da5A15 ARG 39 H 0.01 0.33 -0.41 -0.55 8.46 7.84 2da5A15 ARG 39 HA -0.00 0.07 0.46 -0.75 4.34 4.12 2da5A15 ARG 39 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 2da5A15 ARG 39 HB3 0.01 0.05 0.15 -0.04 1.80 1.96 2da5A15 ARG 39 HG2 0.00 0.01 -0.00 -0.04 1.67 1.63 2da5A15 ARG 39 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2da5A15 ARG 39 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.17 2da5A15 ARG 39 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 2da5A15 LEU 40 H 0.01 0.43 0.05 -0.55 8.37 8.31 2da5A15 LEU 40 HA -0.02 0.04 0.41 -0.75 4.35 4.02 2da5A15 LEU 40 HB2 0.02 0.09 0.12 -0.04 1.64 1.82 2da5A15 LEU 40 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.46 2da5A15 LEU 40 HG 0.03 0.05 0.10 -0.04 1.64 1.78 2da5A15 LEU 40 HD13 0.12 0.01 -0.05 -0.04 0.93 0.98 2da5A15 LEU 40 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2da5A15 ARG 41 H -0.00 0.69 -0.34 -0.55 8.46 8.26 2da5A15 ARG 41 HA -0.03 -0.16 0.32 -0.75 4.34 3.71 2da5A15 ARG 41 HB2 -0.00 0.22 0.06 -0.04 1.90 2.14 2da5A15 ARG 41 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 2da5A15 ARG 41 HG2 -0.01 -0.09 -0.08 -0.04 1.67 1.45 2da5A15 ARG 41 HG3 0.01 0.13 -0.15 -0.04 1.67 1.61 2da5A15 ARG 41 HD2 -0.00 0.24 0.11 -0.04 3.22 3.53 2da5A15 ARG 41 HD3 0.01 -0.18 -0.07 -0.04 3.22 2.94 2da5A15 SER 42 H -0.02 0.53 -0.74 -0.55 8.46 7.69 2da5A15 SER 42 HA -0.02 0.06 0.55 -0.75 4.49 4.32 2da5A15 SER 42 HB2 -0.01 0.15 0.15 -0.04 3.95 4.20 2da5A15 SER 42 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.87 2da5A15 GLU 43 H -0.03 0.39 0.03 -0.55 8.60 8.44 2da5A15 GLU 43 HA -0.03 0.14 0.70 -0.75 4.29 4.34 2da5A15 GLU 43 HB2 -0.06 -0.03 0.18 -0.04 2.09 2.15 2da5A15 GLU 43 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 2da5A15 GLU 43 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.26 2da5A15 GLU 43 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 2da5A15 THR 44 H -0.07 0.66 0.17 -0.55 8.28 8.49 2da5A15 THR 44 HA -0.10 -0.01 0.53 -0.75 4.39 4.05 2da5A15 THR 44 HB -0.15 -0.06 -0.02 -0.04 4.32 4.05 2da5A15 THR 44 HG23 -0.22 -0.00 0.04 -0.04 1.22 0.99 2da5A15 LYS 45 H -0.05 0.20 -0.35 -0.55 8.42 7.67 2da5A15 LYS 45 HA -0.03 0.30 0.36 -0.75 4.32 4.19 2da5A15 LYS 45 HB2 -0.04 0.15 -0.23 -0.04 1.87 1.71 2da5A15 LYS 45 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.84 2da5A15 LYS 45 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.27 2da5A15 LYS 45 HG3 -0.02 0.09 -0.01 -0.04 1.46 1.47 2da5A15 LYS 45 HD2 -0.03 0.01 -0.70 -0.04 1.69 0.92 2da5A15 LYS 45 HD3 -0.04 -0.01 -0.45 -0.04 1.68 1.14 2da5A15 LYS 45 HE2 -0.02 -0.13 -0.02 -0.04 2.99 2.78 2da5A15 LYS 45 HE3 -0.02 0.11 0.06 -0.04 2.99 3.10 2da5A15 MET 46 H -0.05 -0.01 -0.22 -0.55 8.47 7.65 2da5A15 MET 46 HA -0.04 0.25 0.86 -0.75 4.52 4.84 2da5A15 MET 46 HB2 -0.06 -0.02 -0.09 -0.04 2.15 1.93 2da5A15 MET 46 HB3 -0.04 -0.20 0.12 -0.04 2.03 1.86 2da5A15 MET 46 HG2 -0.06 0.01 -0.07 -0.04 2.63 2.47 2da5A15 MET 46 HG3 -0.07 0.29 -0.48 -0.04 2.56 2.26 2da5A15 MET 46 HE3 -0.08 -0.00 -0.21 -0.04 2.10 1.77 2da5A15 THR 47 H -0.02 0.09 0.15 -0.55 8.28 7.95 2da5A15 THR 47 HA -0.00 0.32 0.84 -0.75 4.39 4.80 2da5A15 THR 47 HB 0.00 -0.11 0.16 -0.04 4.32 4.33 2da5A15 THR 47 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.19 2da5A15 ARG 48 H 0.01 0.25 0.16 -0.55 8.46 8.33 2da5A15 ARG 48 HA 0.05 0.14 0.38 -0.75 4.34 4.16 2da5A15 ARG 48 HB2 0.02 -0.01 0.16 -0.04 1.90 2.03 2da5A15 ARG 48 HB3 0.04 0.07 -0.03 -0.04 1.80 1.84 2da5A15 ARG 48 HG2 0.03 0.03 0.02 -0.04 1.67 1.70 2da5A15 ARG 48 HG3 0.04 0.04 0.01 -0.04 1.67 1.72 2da5A15 ARG 48 HD2 0.02 0.07 -0.04 -0.04 3.22 3.22 2da5A15 ARG 48 HD3 0.02 -0.12 0.07 -0.04 3.22 3.14 2da5A15 ARG 49 H 0.02 0.09 -0.13 -0.55 8.46 7.89 2da5A15 ARG 49 HA 0.05 0.14 0.42 -0.75 4.34 4.19 2da5A15 ARG 49 HB2 0.02 0.09 0.03 -0.04 1.90 2.00 2da5A15 ARG 49 HB3 0.02 0.04 0.08 -0.04 1.80 1.90 2da5A15 ARG 49 HG2 0.00 -0.14 0.03 -0.04 1.67 1.53 2da5A15 ARG 49 HG3 -0.00 0.06 -0.14 -0.04 1.67 1.54 2da5A15 ARG 49 HD2 -0.01 0.06 -0.04 -0.04 3.22 3.20 2da5A15 ARG 49 HD3 0.00 0.03 0.01 -0.04 3.22 3.21 2da5A15 GLU 50 H 0.01 0.00 -0.38 -0.55 8.60 7.69 2da5A15 GLU 50 HA 0.02 0.15 0.51 -0.75 4.29 4.21 2da5A15 GLU 50 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 2da5A15 GLU 50 HB3 -0.02 0.09 0.02 -0.04 1.99 2.03 2da5A15 GLU 50 HG2 -0.03 -0.09 -0.00 -0.04 2.34 2.18 2da5A15 GLU 50 HG3 -0.04 -0.02 0.08 -0.04 2.34 2.32 2da5A15 ILE 51 H 0.03 0.66 -0.00 -0.55 8.25 8.39 2da5A15 ILE 51 HA -0.04 0.06 0.41 -0.75 4.18 3.85 2da5A15 ILE 51 HB 0.07 0.01 0.05 -0.04 1.89 1.99 2da5A15 ILE 51 HG12 -0.13 -0.01 -0.08 -0.04 1.49 1.23 2da5A15 ILE 51 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 2da5A15 ILE 51 HG23 0.16 0.01 -0.18 -0.04 0.93 0.89 2da5A15 ILE 51 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.63 2da5A15 ASP 52 H 0.13 0.56 -0.14 -0.55 8.40 8.41 2da5A15 ASP 52 HA 0.37 0.09 0.43 -0.75 4.63 4.76 2da5A15 ASP 52 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 2da5A15 ASP 52 HB3 0.11 -0.03 0.12 -0.04 2.70 2.85 2da5A15 SER 53 H 0.12 0.37 -0.27 -0.55 8.46 8.14 2da5A15 SER 53 HA 0.10 0.02 0.40 -0.75 4.49 4.25 2da5A15 SER 53 HB2 0.07 0.14 0.19 -0.04 3.95 4.31 2da5A15 SER 53 HB3 0.09 0.06 0.13 -0.04 3.93 4.17 2da5A15 TRP 54 H 0.23 0.44 -0.28 -0.55 7.97 7.82 2da5A15 TRP 54 HA -0.08 0.02 0.35 -0.75 4.62 4.16 2da5A15 TRP 54 HB2 -0.12 0.03 0.12 -0.04 3.23 3.22 2da5A15 TRP 54 HB3 -0.26 0.17 0.11 -0.04 3.23 3.21 2da5A15 TRP 54 HD1 -0.10 0.01 0.01 -0.04 7.22 7.10 2da5A15 TRP 54 HE1 -0.12 -0.03 0.00 -0.04 10.20 10.01 2da5A15 TRP 54 HE3 -1.11 0.15 -0.46 -0.04 7.59 6.13 2da5A15 TRP 54 HZ2 -0.16 -0.02 -0.03 -0.04 7.44 7.19 2da5A15 TRP 54 HZ3 -0.62 0.12 -0.08 -0.04 7.13 6.51 2da5A15 TRP 54 HH2 -0.24 0.04 -0.15 -0.04 7.19 6.79 2da5A15 PHE 55 H 0.35 0.35 -0.55 -0.55 8.34 7.94 2da5A15 PHE 55 HA 0.05 0.03 0.62 -0.75 4.62 4.57 2da5A15 PHE 55 HB2 0.19 0.17 0.29 -0.04 3.15 3.75 2da5A15 PHE 55 HB3 0.18 0.00 0.06 -0.04 3.06 3.25 2da5A15 PHE 55 HD2 0.31 -0.12 0.08 -0.04 7.28 7.52 2da5A15 PHE 55 HE2 0.38 -0.08 -0.02 -0.04 7.38 7.62 2da5A15 PHE 55 HZ 0.13 -0.04 -0.08 -0.04 7.32 7.29 2da5A15 SER 56 H 0.19 0.53 0.09 -0.55 8.46 8.72 2da5A15 SER 56 HA 0.06 0.03 0.39 -0.75 4.49 4.21 2da5A15 SER 56 HB2 0.09 0.01 0.12 -0.04 3.95 4.13 2da5A15 SER 56 HB3 0.04 0.07 0.08 -0.04 3.93 4.08 2da5A15 GLU 57 H -0.11 0.33 -0.58 -0.55 8.60 7.69 2da5A15 GLU 57 HA -0.11 0.13 0.70 -0.75 4.29 4.26 2da5A15 GLU 57 HB2 -0.20 0.08 0.04 -0.04 2.09 1.97 2da5A15 GLU 57 HB3 -0.20 -0.03 0.01 -0.04 1.99 1.73 2da5A15 GLU 57 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.20 2da5A15 GLU 57 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.25 2da5A15 ARG 58 H -0.44 0.21 -0.24 -0.55 8.46 7.44 2da5A15 ARG 58 HA -0.56 0.12 0.77 -0.75 4.34 3.92 2da5A15 ARG 58 HB2 -2.08 0.07 0.17 -0.04 1.90 0.03 2da5A15 ARG 58 HB3 -1.20 -0.01 0.34 -0.04 1.80 0.89 2da5A15 ARG 58 HG2 -1.19 -0.00 -0.03 -0.04 1.67 0.40 2da5A15 ARG 58 HG3 -0.82 -0.03 -0.23 -0.04 1.67 0.55 2da5A15 ARG 58 HD2 -0.53 0.00 0.04 -0.04 3.22 2.69 2da5A15 ARG 58 HD3 -0.95 -0.02 0.01 -0.04 3.22 2.21 2da5A15 ARG 59 H -0.29 0.63 0.28 -0.55 8.46 8.53 2da5A15 ARG 59 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2da5A15 ARG 59 HB2 0.41 -0.03 0.08 -0.04 1.90 2.32 2da5A15 ARG 59 HB3 0.35 0.07 0.17 -0.04 1.80 2.35 2da5A15 ARG 59 HG2 0.08 0.18 -0.01 -0.04 1.67 1.88 2da5A15 ARG 59 HG3 0.07 0.01 -0.42 -0.04 1.67 1.29 2da5A15 ARG 59 HD2 0.16 -0.03 -0.07 -0.04 3.22 3.24 2da5A15 ARG 59 HD3 0.14 -0.00 -0.17 -0.04 3.22 3.15 2da5A15 LYS 60 H -0.10 0.15 -0.79 -0.55 8.42 7.13 2da5A15 LYS 60 HA -0.00 0.05 0.49 -0.75 4.32 4.11 2da5A15 LYS 60 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.78 2da5A15 LYS 60 HB3 -0.02 0.14 0.06 -0.04 1.79 1.93 2da5A15 LYS 60 HG2 -0.10 -0.05 -0.05 -0.04 1.46 1.21 2da5A15 LYS 60 HG3 -0.09 0.07 -0.30 -0.04 1.46 1.10 2da5A15 LYS 60 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.57 2da5A15 LYS 60 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.48 2da5A15 LYS 60 HE2 -0.02 0.05 0.11 -0.04 2.99 3.09 2da5A15 LYS 60 HE3 -0.04 -0.07 -0.02 -0.04 2.99 2.82 2da5A15 LYS 61 H -0.14 0.28 -0.38 -0.55 8.42 7.62 2da5A15 LYS 61 HA -0.07 0.06 0.42 -0.75 4.32 3.98 2da5A15 LYS 61 HB2 -0.15 0.12 0.21 -0.04 1.87 2.00 2da5A15 LYS 61 HB3 -0.18 0.10 0.20 -0.04 1.79 1.86 2da5A15 LYS 61 HG2 -0.08 -0.01 -0.21 -0.04 1.46 1.12 2da5A15 LYS 61 HG3 -0.07 -0.00 0.07 -0.04 1.46 1.41 2da5A15 LYS 61 HD2 -0.14 0.03 0.05 -0.04 1.69 1.59 2da5A15 LYS 61 HD3 -0.12 -0.04 -0.01 -0.04 1.68 1.47 2da5A15 LYS 61 HE2 -0.06 -0.05 -0.00 -0.04 2.99 2.83 2da5A15 LYS 61 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 2da5A15 VAL 62 H -0.06 0.34 -0.28 -0.55 8.24 7.69 2da5A15 VAL 62 HA 0.00 0.05 0.31 -0.75 4.13 3.74 2da5A15 VAL 62 HB 0.10 0.10 0.04 -0.04 2.12 2.32 2da5A15 VAL 62 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2da5A15 VAL 62 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 2da5A15 ASN 63 H 0.02 0.26 -0.29 -0.55 8.53 7.97 2da5A15 ASN 63 HA 0.02 0.02 0.38 -0.75 4.76 4.42 2da5A15 ASN 63 HB2 0.01 0.11 0.14 -0.04 2.88 3.11 2da5A15 ASN 63 HB3 0.01 -0.06 -0.02 -0.04 2.79 2.68 2da5A15 ASN 63 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2da5A15 ASN 63 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 2da5A15 ALA 64 H -0.01 0.38 -0.42 -0.55 8.40 7.80 2da5A15 ALA 64 HA -0.00 0.04 0.71 -0.75 4.34 4.32 2da5A15 ALA 64 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2da5A15 GLU 65 H -0.00 0.38 -0.25 -0.55 8.60 8.18 2da5A15 GLU 65 HA -0.01 0.12 0.94 -0.75 4.29 4.58 2da5A15 GLU 65 HB2 -0.00 0.20 -0.09 -0.04 2.09 2.16 2da5A15 GLU 65 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2da5A15 GLU 65 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 2da5A15 GLU 65 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 2da5A15 GLU 66 H -0.01 0.17 0.04 -0.55 8.60 8.26 2da5A15 GLU 66 HA -0.00 0.01 0.33 -0.75 4.29 3.87 2da5A15 GLU 66 HB2 0.00 0.14 -0.32 -0.04 2.09 1.86 2da5A15 GLU 66 HB3 -0.00 0.02 0.25 -0.04 1.99 2.22 2da5A15 GLU 66 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 2da5A15 GLU 66 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.25 2da5A15 THR 67 H -0.00 -0.05 -0.25 -0.55 8.28 7.43 2da5A15 THR 67 HA 0.00 0.05 0.27 -0.75 4.39 3.95 2da5A15 THR 67 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 2da5A15 THR 67 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2da5A15 LYS 68 H 0.00 0.00 0.19 -0.55 8.42 8.06 2da5A15 LYS 68 HA -0.00 0.21 0.73 -0.75 4.32 4.50 2da5A15 LYS 68 HB2 0.00 0.04 0.13 -0.04 1.87 1.99 2da5A15 LYS 68 HB3 0.00 -0.10 0.15 -0.04 1.79 1.81 2da5A15 LYS 68 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 2da5A15 LYS 68 HG3 0.00 0.03 0.06 -0.04 1.46 1.50 2da5A15 LYS 68 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2da5A15 LYS 68 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.57 2da5A15 LYS 68 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.92 2da5A15 LYS 68 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2da5A15 LYS 69 H -0.00 -0.05 0.09 -0.55 8.42 7.90 2da5A15 LYS 69 HA -0.00 0.19 0.64 -0.75 4.32 4.40 2da5A15 LYS 69 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 2da5A15 LYS 69 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 2da5A15 LYS 69 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.43 2da5A15 LYS 69 HG3 -0.00 0.02 -0.18 -0.04 1.46 1.25 2da5A15 LYS 69 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2da5A15 LYS 69 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2da5A15 LYS 69 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2da5A15 LYS 69 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2da5A15 SER 70 H -0.00 0.19 0.05 -0.55 8.46 8.15 2da5A15 SER 70 HA -0.00 0.03 0.48 -0.75 4.49 4.24 2da5A15 SER 70 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 2da5A15 SER 70 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2da5A15 GLY 71 H -0.00 0.16 -0.00 -0.55 8.43 8.04 2da5A15 GLY 71 HA2 -0.00 0.26 0.93 -0.51 4.01 4.69 2da5A15 GLY 71 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 2da5A15 PRO 72 HA -0.00 0.02 0.43 -0.51 4.44 4.38 2da5A15 PRO 72 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.24 2da5A15 PRO 72 HB3 -0.00 0.02 0.03 -0.04 2.02 2.02 2da5A15 PRO 72 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 2da5A15 PRO 72 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2da5A15 PRO 72 HD2 -0.00 0.14 0.18 -0.04 3.68 3.96 2da5A15 PRO 72 HD3 -0.00 0.11 -0.33 -0.04 3.65 3.38 2da5A15 SER 73 H -0.00 0.13 0.23 -0.55 8.46 8.27 2da5A15 SER 73 HA -0.00 0.02 0.50 -0.75 4.49 4.25 2da5A15 SER 73 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 2da5A15 SER 73 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.02 2da5A15 SER 74 H -0.00 0.09 0.20 -0.55 8.46 8.20 2da5A15 SER 74 HA -0.00 0.14 0.62 -0.75 4.49 4.49 2da5A15 SER 74 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 2da5A15 SER 74 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2da5A15 GLY 75 H -0.00 0.10 0.05 -0.55 8.43 8.03 2da5A15 GLY 75 HA2 -0.00 0.26 0.71 -0.51 4.01 4.47 2da5A15 GLY 75 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72