============================================================================= 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 -10.184 15.534 -1.989 -99.200 -91.000 PHE 26 1.000 6.614 4.355 3.466 -99.200 -91.000 TRP 54 1.040 -0.799 2.646 0.481 -99.200 -91.000 TRP6 54 1.020 1.166 2.677 1.786 -99.200 -91.000 PHE 55 1.000 4.411 -0.288 0.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da5A14 GLY 1 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.61 2da5A14 GLY 1 HA3 -0.01 -0.05 0.17 -0.51 4.01 3.61 2da5A14 SER 2 H -0.02 0.13 0.05 -0.55 8.46 8.07 2da5A14 SER 2 HA -0.01 -0.07 0.31 -0.75 4.49 3.96 2da5A14 SER 2 HB2 -0.02 -0.00 -0.11 -0.04 3.95 3.77 2da5A14 SER 2 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.93 2da5A14 SER 3 H -0.01 0.04 0.11 -0.55 8.46 8.06 2da5A14 SER 3 HA -0.01 0.09 0.52 -0.75 4.49 4.33 2da5A14 SER 3 HB2 -0.01 -0.04 0.21 -0.04 3.95 4.07 2da5A14 SER 3 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 2da5A14 GLY 4 H -0.01 0.29 0.27 -0.55 8.43 8.43 2da5A14 GLY 4 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2da5A14 GLY 4 HA3 -0.01 0.10 0.71 -0.51 4.01 4.30 2da5A14 SER 5 H -0.01 0.10 0.12 -0.55 8.46 8.11 2da5A14 SER 5 HA -0.02 0.01 0.28 -0.75 4.49 4.01 2da5A14 SER 5 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.97 2da5A14 SER 5 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.77 2da5A14 SER 6 H -0.02 -0.08 -0.38 -0.55 8.46 7.44 2da5A14 SER 6 HA -0.03 0.19 0.64 -0.75 4.49 4.54 2da5A14 SER 6 HB2 -0.02 -0.00 0.00 -0.04 3.95 3.89 2da5A14 SER 6 HB3 -0.02 0.04 -0.05 -0.04 3.93 3.87 2da5A14 GLY 7 H -0.04 0.22 0.10 -0.55 8.43 8.16 2da5A14 GLY 7 HA2 -0.02 0.00 0.32 -0.51 4.01 3.80 2da5A14 GLY 7 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 2da5A14 PRO 8 HA -0.03 0.11 0.48 -0.51 4.44 4.49 2da5A14 PRO 8 HB2 0.01 0.06 0.00 -0.04 2.28 2.31 2da5A14 PRO 8 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2da5A14 PRO 8 HG2 0.01 -0.04 0.15 -0.04 2.03 2.10 2da5A14 PRO 8 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2da5A14 PRO 8 HD2 -0.01 0.14 0.20 -0.04 3.68 3.98 2da5A14 PRO 8 HD3 -0.01 0.12 0.15 -0.04 3.65 3.86 2da5A14 THR 9 H -0.00 0.10 -0.02 -0.55 8.28 7.81 2da5A14 THR 9 HA 0.07 0.20 0.79 -0.75 4.39 4.70 2da5A14 THR 9 HB 0.21 0.00 0.01 -0.04 4.32 4.50 2da5A14 THR 9 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.19 2da5A14 LYS 10 H -0.69 0.35 0.07 -0.55 8.42 7.61 2da5A14 LYS 10 HA -0.09 0.07 0.71 -0.75 4.32 4.25 2da5A14 LYS 10 HB2 -0.14 0.02 -0.43 -0.04 1.87 1.27 2da5A14 LYS 10 HB3 -0.25 0.04 -0.03 -0.04 1.79 1.50 2da5A14 LYS 10 HG2 -0.09 0.05 -0.10 -0.04 1.46 1.28 2da5A14 LYS 10 HG3 -0.09 -0.01 -0.08 -0.04 1.46 1.23 2da5A14 LYS 10 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 2da5A14 LYS 10 HD3 -0.04 0.10 0.11 -0.04 1.68 1.80 2da5A14 LYS 10 HE2 -0.04 0.05 -0.21 -0.04 2.99 2.74 2da5A14 LYS 10 HE3 -0.02 -0.07 -0.09 -0.04 2.99 2.76 2da5A14 TYR 11 H 0.06 0.25 0.16 -0.55 8.29 8.20 2da5A14 TYR 11 HA -0.01 0.17 0.58 -0.75 4.56 4.54 2da5A14 TYR 11 HB2 -0.01 -0.03 -0.11 -0.04 3.06 2.87 2da5A14 TYR 11 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.04 2da5A14 TYR 11 HD2 -0.01 -0.03 -0.14 -0.04 7.15 6.93 2da5A14 TYR 11 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 2da5A14 LYS 12 H 0.13 0.26 0.15 -0.55 8.42 8.42 2da5A14 LYS 12 HA 0.06 0.12 0.74 -0.75 4.32 4.48 2da5A14 LYS 12 HB2 0.02 0.01 -0.01 -0.04 1.87 1.85 2da5A14 LYS 12 HB3 0.03 -0.02 -0.06 -0.04 1.79 1.70 2da5A14 LYS 12 HG2 0.03 0.14 0.07 -0.04 1.46 1.65 2da5A14 LYS 12 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.08 2da5A14 LYS 12 HD2 0.00 0.02 -0.06 -0.04 1.69 1.60 2da5A14 LYS 12 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 2da5A14 LYS 12 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2da5A14 LYS 12 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 2da5A14 GLU 13 H 0.04 0.23 0.11 -0.55 8.60 8.44 2da5A14 GLU 13 HA 0.04 0.14 0.91 -0.75 4.29 4.63 2da5A14 GLU 13 HB2 0.02 0.08 0.02 -0.04 2.09 2.16 2da5A14 GLU 13 HB3 0.02 0.03 -0.11 -0.04 1.99 1.88 2da5A14 GLU 13 HG2 0.03 -0.06 0.09 -0.04 2.34 2.35 2da5A14 GLU 13 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 2da5A14 ARG 14 H 0.07 0.14 0.11 -0.55 8.46 8.23 2da5A14 ARG 14 HA 0.03 0.15 0.69 -0.75 4.34 4.46 2da5A14 ARG 14 HB2 0.07 0.02 0.05 -0.04 1.90 2.00 2da5A14 ARG 14 HB3 -0.00 -0.08 0.15 -0.04 1.80 1.82 2da5A14 ARG 14 HG2 0.16 -0.03 -0.09 -0.04 1.67 1.67 2da5A14 ARG 14 HG3 0.39 0.03 -0.01 -0.04 1.67 2.05 2da5A14 ARG 14 HD2 0.15 -0.01 -0.02 -0.04 3.22 3.30 2da5A14 ARG 14 HD3 0.07 0.01 -0.00 -0.04 3.22 3.25 2da5A14 ALA 15 H -0.02 0.10 0.19 -0.55 8.40 8.13 2da5A14 ALA 15 HA -0.01 0.24 0.56 -0.75 4.34 4.38 2da5A14 ALA 15 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 2da5A14 PRO 16 HA -0.01 0.11 0.41 -0.51 4.44 4.45 2da5A14 PRO 16 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 2da5A14 PRO 16 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2da5A14 PRO 16 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2da5A14 PRO 16 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2da5A14 PRO 16 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2da5A14 PRO 16 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 2da5A14 GLU 17 H -0.03 0.05 -0.30 -0.55 8.60 7.78 2da5A14 GLU 17 HA -0.03 0.20 0.67 -0.75 4.29 4.38 2da5A14 GLU 17 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 2da5A14 GLU 17 HB3 -0.03 0.13 -0.05 -0.04 1.99 2.01 2da5A14 GLU 17 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 2da5A14 GLU 17 HG3 -0.02 -0.05 -0.07 -0.04 2.34 2.17 2da5A14 GLN 18 H -0.06 -0.01 -0.15 -0.55 8.47 7.70 2da5A14 GLN 18 HA -0.10 0.18 0.33 -0.75 4.36 4.01 2da5A14 GLN 18 HB2 -0.11 -0.06 0.17 -0.04 2.15 2.11 2da5A14 GLN 18 HB3 -0.16 0.00 0.04 -0.04 2.02 1.86 2da5A14 GLN 18 HG2 -0.07 0.25 0.12 -0.04 2.40 2.66 2da5A14 GLN 18 HG3 -0.05 -0.13 0.10 -0.04 2.39 2.26 2da5A14 GLN 18 HE21 -0.09 -0.04 0.04 -0.04 6.97 6.83 2da5A14 GLN 18 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 2da5A14 LEU 19 H -0.11 0.48 -0.04 -0.55 8.37 8.15 2da5A14 LEU 19 HA -0.36 -0.01 0.36 -0.75 4.35 3.58 2da5A14 LEU 19 HB2 -0.05 0.09 0.05 -0.04 1.64 1.70 2da5A14 LEU 19 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.52 2da5A14 LEU 19 HG -0.04 -0.03 0.00 -0.04 1.64 1.52 2da5A14 LEU 19 HD13 0.06 0.03 -0.09 -0.04 0.93 0.89 2da5A14 LEU 19 HD23 0.10 -0.02 0.01 -0.04 0.89 0.95 2da5A14 ARG 20 H -0.07 0.22 -0.51 -0.55 8.46 7.55 2da5A14 ARG 20 HA -0.03 0.01 0.27 -0.75 4.34 3.84 2da5A14 ARG 20 HB2 -0.02 0.11 0.12 -0.04 1.90 2.06 2da5A14 ARG 20 HB3 -0.04 0.19 0.01 -0.04 1.80 1.92 2da5A14 ARG 20 HG2 -0.02 0.00 -0.26 -0.04 1.67 1.35 2da5A14 ARG 20 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 2da5A14 ARG 20 HD2 -0.01 0.02 0.03 -0.04 3.22 3.21 2da5A14 ARG 20 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 2da5A14 ALA 21 H -0.09 0.34 -0.53 -0.55 8.40 7.56 2da5A14 ALA 21 HA -0.04 0.07 0.54 -0.75 4.34 4.16 2da5A14 ALA 21 HB3 -0.07 0.02 0.09 -0.04 1.41 1.42 2da5A14 LEU 22 H -0.25 0.42 0.04 -0.55 8.37 8.04 2da5A14 LEU 22 HA -0.18 0.03 0.45 -0.75 4.35 3.90 2da5A14 LEU 22 HB2 -0.92 -0.07 0.20 -0.04 1.64 0.81 2da5A14 LEU 22 HB3 -1.71 0.02 -0.00 -0.04 1.64 -0.09 2da5A14 LEU 22 HG -0.44 0.11 -0.03 -0.04 1.64 1.24 2da5A14 LEU 22 HD13 -1.09 -0.02 -0.11 -0.04 0.93 -0.33 2da5A14 LEU 22 HD23 -0.43 -0.01 -0.05 -0.04 0.89 0.36 2da5A14 GLU 23 H -0.25 0.46 0.11 -0.55 8.60 8.38 2da5A14 GLU 23 HA 0.22 0.00 0.31 -0.75 4.29 4.07 2da5A14 GLU 23 HB2 0.01 0.09 -0.07 -0.04 2.09 2.09 2da5A14 GLU 23 HB3 0.11 0.02 -0.09 -0.04 1.99 1.98 2da5A14 GLU 23 HG2 0.21 0.00 0.01 -0.04 2.34 2.52 2da5A14 GLU 23 HG3 0.03 -0.08 -0.02 -0.04 2.34 2.23 2da5A14 SER 24 H 0.02 0.32 -0.48 -0.55 8.46 7.78 2da5A14 SER 24 HA 0.07 -0.01 0.36 -0.75 4.49 4.15 2da5A14 SER 24 HB2 0.02 0.20 0.17 -0.04 3.95 4.30 2da5A14 SER 24 HB3 0.03 0.08 0.09 -0.04 3.93 4.09 2da5A14 SER 25 H 0.09 0.43 -0.18 -0.55 8.46 8.26 2da5A14 SER 25 HA 0.09 -0.04 0.49 -0.75 4.49 4.27 2da5A14 SER 25 HB2 0.09 -0.01 0.18 -0.04 3.95 4.17 2da5A14 SER 25 HB3 0.28 0.08 0.21 -0.04 3.93 4.46 2da5A14 PHE 26 H 0.42 0.63 -0.10 -0.55 8.34 8.74 2da5A14 PHE 26 HA 0.43 0.20 0.31 -0.75 4.62 4.80 2da5A14 PHE 26 HB2 0.56 -0.10 -0.00 -0.04 3.15 3.57 2da5A14 PHE 26 HB3 0.27 0.13 0.08 -0.04 3.06 3.50 2da5A14 PHE 26 HD2 0.45 0.07 0.01 -0.04 7.28 7.77 2da5A14 PHE 26 HE2 0.15 -0.03 0.00 -0.04 7.38 7.46 2da5A14 PHE 26 HZ 0.05 -0.00 0.02 -0.04 7.32 7.35 2da5A14 ALA 27 H 0.21 0.42 -0.29 -0.55 8.40 8.19 2da5A14 ALA 27 HA -0.07 -0.03 0.26 -0.75 4.34 3.74 2da5A14 ALA 27 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 2da5A14 GLN 28 H 0.03 0.24 -0.23 -0.55 8.47 7.96 2da5A14 GLN 28 HA -0.02 -0.04 0.41 -0.75 4.36 3.95 2da5A14 GLN 28 HB2 0.01 0.15 0.20 -0.04 2.15 2.47 2da5A14 GLN 28 HB3 -0.01 -0.10 0.02 -0.04 2.02 1.89 2da5A14 GLN 28 HG2 0.01 0.04 0.09 -0.04 2.40 2.50 2da5A14 GLN 28 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 2da5A14 GLN 28 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2da5A14 GLN 28 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 2da5A14 ASN 29 H -0.02 0.54 -0.03 -0.55 8.53 8.48 2da5A14 ASN 29 HA -0.09 0.16 0.64 -0.75 4.76 4.71 2da5A14 ASN 29 HB2 -0.07 -0.10 -0.24 -0.04 2.88 2.43 2da5A14 ASN 29 HB3 -0.05 0.05 -0.05 -0.04 2.79 2.70 2da5A14 ASN 29 HD21 -0.11 -0.02 -0.32 -0.04 7.03 6.54 2da5A14 ASN 29 HD22 -0.06 -0.10 -0.05 -0.04 7.74 7.49 2da5A14 PRO 30 HA 0.40 0.08 0.47 -0.51 4.44 4.89 2da5A14 PRO 30 HB2 0.20 -0.00 -0.03 -0.04 2.28 2.41 2da5A14 PRO 30 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 2da5A14 PRO 30 HG2 0.00 -0.09 0.12 -0.04 2.03 2.02 2da5A14 PRO 30 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2da5A14 PRO 30 HD2 -0.06 0.06 0.19 -0.04 3.68 3.83 2da5A14 PRO 30 HD3 -0.14 0.24 0.13 -0.04 3.65 3.85 2da5A14 LEU 31 H -0.03 0.13 -0.09 -0.55 8.37 7.83 2da5A14 LEU 31 HA -0.20 0.22 0.88 -0.75 4.35 4.50 2da5A14 LEU 31 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.69 2da5A14 LEU 31 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 2da5A14 LEU 31 HG 0.06 -0.03 -0.17 -0.04 1.64 1.47 2da5A14 LEU 31 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2da5A14 LEU 31 HD23 0.10 0.04 -0.09 -0.04 0.89 0.90 2da5A14 PRO 32 HA -0.10 0.01 0.35 -0.51 4.44 4.19 2da5A14 PRO 32 HB2 -0.10 -0.04 -0.14 -0.04 2.28 1.96 2da5A14 PRO 32 HB3 -0.14 0.09 -0.04 -0.04 2.02 1.89 2da5A14 PRO 32 HG2 -0.32 -0.05 -0.05 -0.04 2.03 1.56 2da5A14 PRO 32 HG3 -0.56 0.07 -0.09 -0.04 2.03 1.41 2da5A14 PRO 32 HD2 -0.85 0.08 0.16 -0.04 3.68 3.02 2da5A14 PRO 32 HD3 -0.76 0.37 -0.48 -0.04 3.65 2.75 2da5A14 LEU 33 H -0.05 0.06 0.12 -0.55 8.37 7.96 2da5A14 LEU 33 HA -0.02 0.23 0.48 -0.75 4.35 4.29 2da5A14 LEU 33 HB2 -0.02 -0.08 0.11 -0.04 1.64 1.62 2da5A14 LEU 33 HB3 -0.01 -0.16 0.21 -0.04 1.64 1.64 2da5A14 LEU 33 HG -0.03 0.08 0.06 -0.04 1.64 1.71 2da5A14 LEU 33 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 2da5A14 LEU 33 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2da5A14 ASP 34 H -0.01 0.19 0.14 -0.55 8.40 8.18 2da5A14 ASP 34 HA 0.01 0.12 0.38 -0.75 4.63 4.37 2da5A14 ASP 34 HB2 0.00 0.06 -0.01 -0.04 2.71 2.72 2da5A14 ASP 34 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 2da5A14 GLU 35 H -0.00 0.11 -0.08 -0.55 8.60 8.08 2da5A14 GLU 35 HA -0.00 0.11 0.35 -0.75 4.29 4.00 2da5A14 GLU 35 HB2 -0.01 -0.10 0.10 -0.04 2.09 2.04 2da5A14 GLU 35 HB3 -0.00 0.10 0.02 -0.04 1.99 2.06 2da5A14 GLU 35 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 2da5A14 GLU 35 HG3 -0.00 -0.09 0.10 -0.04 2.34 2.30 2da5A14 GLU 36 H -0.01 0.07 -0.17 -0.55 8.60 7.94 2da5A14 GLU 36 HA -0.00 0.07 0.35 -0.75 4.29 3.95 2da5A14 GLU 36 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 2da5A14 GLU 36 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 2da5A14 GLU 36 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32 2da5A14 GLU 36 HG3 -0.00 0.02 -0.28 -0.04 2.34 2.04 2da5A14 LEU 37 H -0.00 0.29 -0.69 -0.55 8.37 7.43 2da5A14 LEU 37 HA 0.04 0.01 0.44 -0.75 4.35 4.09 2da5A14 LEU 37 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 2da5A14 LEU 37 HB3 0.03 -0.15 -0.02 -0.04 1.64 1.46 2da5A14 LEU 37 HG -0.02 0.08 -0.22 -0.04 1.64 1.44 2da5A14 LEU 37 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 2da5A14 LEU 37 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.87 2da5A14 ASP 38 H 0.01 0.65 -0.02 -0.55 8.40 8.49 2da5A14 ASP 38 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 2da5A14 ASP 38 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 2da5A14 ASP 38 HB3 0.00 0.09 0.12 -0.04 2.70 2.87 2da5A14 ARG 39 H 0.01 0.31 -0.34 -0.55 8.46 7.88 2da5A14 ARG 39 HA 0.00 0.08 0.44 -0.75 4.34 4.10 2da5A14 ARG 39 HB2 0.01 0.16 0.17 -0.04 1.90 2.19 2da5A14 ARG 39 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 2da5A14 ARG 39 HG2 0.00 -0.00 0.02 -0.04 1.67 1.64 2da5A14 ARG 39 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.62 2da5A14 ARG 39 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2da5A14 ARG 39 HD3 0.00 0.02 0.01 -0.04 3.22 3.20 2da5A14 LEU 40 H 0.01 0.39 -0.01 -0.55 8.37 8.22 2da5A14 LEU 40 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2da5A14 LEU 40 HB2 0.02 0.07 0.09 -0.04 1.64 1.79 2da5A14 LEU 40 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 2da5A14 LEU 40 HG 0.03 0.15 0.14 -0.04 1.64 1.92 2da5A14 LEU 40 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.98 2da5A14 LEU 40 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2da5A14 ARG 41 H 0.01 0.59 -0.31 -0.55 8.46 8.19 2da5A14 ARG 41 HA -0.01 -0.15 0.24 -0.75 4.34 3.67 2da5A14 ARG 41 HB2 0.00 0.23 0.05 -0.04 1.90 2.14 2da5A14 ARG 41 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 2da5A14 ARG 41 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.50 2da5A14 ARG 41 HG3 0.02 0.14 -0.08 -0.04 1.67 1.70 2da5A14 ARG 41 HD2 0.01 -0.41 0.10 -0.04 3.22 2.88 2da5A14 ARG 41 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 2da5A14 SER 42 H -0.01 0.48 -0.83 -0.55 8.46 7.55 2da5A14 SER 42 HA -0.01 0.04 0.51 -0.75 4.49 4.27 2da5A14 SER 42 HB2 -0.01 0.21 0.23 -0.04 3.95 4.34 2da5A14 SER 42 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.84 2da5A14 GLU 43 H -0.02 0.23 0.17 -0.55 8.60 8.43 2da5A14 GLU 43 HA -0.03 0.07 0.49 -0.75 4.29 4.07 2da5A14 GLU 43 HB2 -0.04 -0.06 0.20 -0.04 2.09 2.15 2da5A14 GLU 43 HB3 -0.04 0.04 0.06 -0.04 1.99 2.01 2da5A14 GLU 43 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 2da5A14 GLU 43 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 2da5A14 THR 44 H -0.05 0.60 0.02 -0.55 8.28 8.29 2da5A14 THR 44 HA -0.08 -0.04 0.43 -0.75 4.39 3.94 2da5A14 THR 44 HB -0.11 -0.05 -0.03 -0.04 4.32 4.08 2da5A14 THR 44 HG23 -0.16 -0.01 -0.03 -0.04 1.22 0.98 2da5A14 LYS 45 H -0.03 0.21 -0.70 -0.55 8.42 7.35 2da5A14 LYS 45 HA -0.01 0.24 0.38 -0.75 4.32 4.17 2da5A14 LYS 45 HB2 -0.02 0.11 -0.08 -0.04 1.87 1.84 2da5A14 LYS 45 HB3 -0.01 -0.11 0.22 -0.04 1.79 1.85 2da5A14 LYS 45 HG2 -0.02 0.20 -0.28 -0.04 1.46 1.32 2da5A14 LYS 45 HG3 -0.02 -0.12 -0.05 -0.04 1.46 1.23 2da5A14 LYS 45 HD2 -0.01 0.00 0.13 -0.04 1.69 1.77 2da5A14 LYS 45 HD3 -0.01 0.10 0.12 -0.04 1.68 1.85 2da5A14 LYS 45 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.94 2da5A14 LYS 45 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 2da5A14 MET 46 H -0.02 0.00 -0.29 -0.55 8.47 7.61 2da5A14 MET 46 HA -0.00 0.24 0.87 -0.75 4.52 4.87 2da5A14 MET 46 HB2 -0.02 -0.05 -0.13 -0.04 2.15 1.92 2da5A14 MET 46 HB3 0.00 -0.19 0.11 -0.04 2.03 1.91 2da5A14 MET 46 HG2 -0.02 0.16 -0.25 -0.04 2.63 2.49 2da5A14 MET 46 HG3 -0.05 0.07 -0.24 -0.04 2.56 2.30 2da5A14 MET 46 HE3 -0.05 -0.03 -0.19 -0.04 2.10 1.79 2da5A14 THR 47 H 0.01 0.10 0.15 -0.55 8.28 7.99 2da5A14 THR 47 HA 0.01 0.31 0.87 -0.75 4.39 4.83 2da5A14 THR 47 HB 0.02 -0.07 0.11 -0.04 4.32 4.33 2da5A14 THR 47 HG23 0.01 0.05 -0.07 -0.04 1.22 1.18 2da5A14 ARG 48 H 0.02 0.24 0.13 -0.55 8.46 8.31 2da5A14 ARG 48 HA 0.05 0.11 0.31 -0.75 4.34 4.05 2da5A14 ARG 48 HB2 0.03 -0.02 0.14 -0.04 1.90 2.01 2da5A14 ARG 48 HB3 0.03 0.07 -0.05 -0.04 1.80 1.81 2da5A14 ARG 48 HG2 0.02 0.01 0.02 -0.04 1.67 1.69 2da5A14 ARG 48 HG3 0.03 0.03 0.01 -0.04 1.67 1.70 2da5A14 ARG 48 HD2 0.02 0.07 -0.09 -0.04 3.22 3.18 2da5A14 ARG 48 HD3 0.02 -0.09 0.01 -0.04 3.22 3.13 2da5A14 ARG 49 H 0.04 0.07 -0.24 -0.55 8.46 7.77 2da5A14 ARG 49 HA 0.05 0.11 0.36 -0.75 4.34 4.11 2da5A14 ARG 49 HB2 0.04 0.09 -0.03 -0.04 1.90 1.95 2da5A14 ARG 49 HB3 0.03 0.04 0.06 -0.04 1.80 1.89 2da5A14 ARG 49 HG2 0.03 -0.22 -0.01 -0.04 1.67 1.44 2da5A14 ARG 49 HG3 0.03 0.09 -0.04 -0.04 1.67 1.71 2da5A14 ARG 49 HD2 0.02 0.05 0.00 -0.04 3.22 3.25 2da5A14 ARG 49 HD3 0.02 0.07 -0.00 -0.04 3.22 3.26 2da5A14 GLU 50 H 0.04 -0.00 -0.19 -0.55 8.60 7.90 2da5A14 GLU 50 HA 0.06 0.08 0.35 -0.75 4.29 4.03 2da5A14 GLU 50 HB2 0.03 -0.07 0.21 -0.04 2.09 2.21 2da5A14 GLU 50 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 2da5A14 GLU 50 HG2 0.03 -0.06 0.08 -0.04 2.34 2.34 2da5A14 GLU 50 HG3 0.02 0.01 0.10 -0.04 2.34 2.42 2da5A14 ILE 51 H 0.07 0.59 -0.17 -0.55 8.25 8.19 2da5A14 ILE 51 HA 0.08 0.01 0.38 -0.75 4.18 3.90 2da5A14 ILE 51 HB 0.14 0.04 0.07 -0.04 1.89 2.09 2da5A14 ILE 51 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.27 2da5A14 ILE 51 HG13 0.03 0.07 -0.17 -0.04 1.21 1.10 2da5A14 ILE 51 HG23 0.29 -0.01 -0.14 -0.04 0.93 1.03 2da5A14 ILE 51 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.67 2da5A14 ASP 52 H 0.16 0.68 0.04 -0.55 8.40 8.73 2da5A14 ASP 52 HA 0.30 0.01 0.35 -0.75 4.63 4.54 2da5A14 ASP 52 HB2 0.10 0.14 0.14 -0.04 2.71 3.05 2da5A14 ASP 52 HB3 0.10 0.03 0.07 -0.04 2.70 2.86 2da5A14 SER 53 H 0.14 0.51 -0.43 -0.55 8.46 8.14 2da5A14 SER 53 HA 0.09 -0.01 0.36 -0.75 4.49 4.17 2da5A14 SER 53 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 2da5A14 SER 53 HB3 0.10 0.13 0.12 -0.04 3.93 4.24 2da5A14 TRP 54 H 0.25 0.45 -0.02 -0.55 7.97 8.10 2da5A14 TRP 54 HA -0.10 -0.00 0.34 -0.75 4.62 4.11 2da5A14 TRP 54 HB2 -0.12 -0.01 0.15 -0.04 3.23 3.21 2da5A14 TRP 54 HB3 -0.26 0.13 0.19 -0.04 3.23 3.26 2da5A14 TRP 54 HD1 -0.13 -0.00 -0.01 -0.04 7.22 7.03 2da5A14 TRP 54 HE1 -0.16 -0.03 -0.02 -0.04 10.20 9.94 2da5A14 TRP 54 HE3 -1.71 0.07 -0.18 -0.04 7.59 5.74 2da5A14 TRP 54 HZ2 -0.25 -0.00 -0.04 -0.04 7.44 7.11 2da5A14 TRP 54 HZ3 -1.16 0.10 -0.05 -0.04 7.13 5.98 2da5A14 TRP 54 HH2 -0.48 0.04 -0.10 -0.04 7.19 6.61 2da5A14 PHE 55 H 0.47 0.46 -0.20 -0.55 8.34 8.52 2da5A14 PHE 55 HA -0.17 -0.04 0.51 -0.75 4.62 4.16 2da5A14 PHE 55 HB2 0.20 0.10 0.21 -0.04 3.15 3.62 2da5A14 PHE 55 HB3 0.20 0.09 0.07 -0.04 3.06 3.37 2da5A14 PHE 55 HD2 0.40 -0.03 -0.00 -0.04 7.28 7.61 2da5A14 PHE 55 HE2 0.34 -0.07 -0.05 -0.04 7.38 7.56 2da5A14 PHE 55 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.26 2da5A14 SER 56 H 0.21 0.64 0.07 -0.55 8.46 8.83 2da5A14 SER 56 HA 0.06 -0.02 0.35 -0.75 4.49 4.13 2da5A14 SER 56 HB2 0.09 0.03 0.12 -0.04 3.95 4.15 2da5A14 SER 56 HB3 0.04 0.06 0.05 -0.04 3.93 4.05 2da5A14 GLU 57 H -0.10 0.45 -0.63 -0.55 8.60 7.76 2da5A14 GLU 57 HA -0.11 0.11 0.76 -0.75 4.29 4.30 2da5A14 GLU 57 HB2 -0.15 0.15 0.01 -0.04 2.09 2.06 2da5A14 GLU 57 HB3 -0.18 -0.06 -0.01 -0.04 1.99 1.70 2da5A14 GLU 57 HG2 -0.04 -0.02 -0.14 -0.04 2.34 2.09 2da5A14 GLU 57 HG3 -0.05 -0.07 -0.08 -0.04 2.34 2.11 2da5A14 ARG 58 H -0.46 0.34 0.02 -0.55 8.46 7.81 2da5A14 ARG 58 HA -0.58 0.09 0.78 -0.75 4.34 3.87 2da5A14 ARG 58 HB2 -2.22 0.03 0.10 -0.04 1.90 -0.23 2da5A14 ARG 58 HB3 -1.51 -0.08 0.28 -0.04 1.80 0.45 2da5A14 ARG 58 HG2 -1.91 -0.04 -0.05 -0.04 1.67 -0.37 2da5A14 ARG 58 HG3 -0.91 -0.02 -0.24 -0.04 1.67 0.46 2da5A14 ARG 58 HD2 -0.61 0.03 0.05 -0.04 3.22 2.65 2da5A14 ARG 58 HD3 -0.84 -0.05 -0.01 -0.04 3.22 2.28 2da5A14 ARG 59 H -0.35 0.52 0.30 -0.55 8.46 8.37 2da5A14 ARG 59 HA 0.12 0.01 0.35 -0.75 4.34 4.06 2da5A14 ARG 59 HB2 0.35 -0.02 0.07 -0.04 1.90 2.26 2da5A14 ARG 59 HB3 0.37 0.02 0.13 -0.04 1.80 2.28 2da5A14 ARG 59 HG2 0.06 0.18 -0.06 -0.04 1.67 1.81 2da5A14 ARG 59 HG3 0.07 0.01 -0.40 -0.04 1.67 1.31 2da5A14 ARG 59 HD2 0.22 -0.03 -0.17 -0.04 3.22 3.20 2da5A14 ARG 59 HD3 0.10 -0.01 -0.14 -0.04 3.22 3.13 2da5A14 LYS 60 H -0.10 0.16 -0.90 -0.55 8.42 7.02 2da5A14 LYS 60 HA -0.01 0.06 0.48 -0.75 4.32 4.09 2da5A14 LYS 60 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.76 2da5A14 LYS 60 HB3 -0.03 0.06 0.03 -0.04 1.79 1.82 2da5A14 LYS 60 HG2 -0.07 0.21 0.19 -0.04 1.46 1.75 2da5A14 LYS 60 HG3 -0.13 -0.16 -0.54 -0.04 1.46 0.59 2da5A14 LYS 60 HD2 -0.11 0.21 0.04 -0.04 1.69 1.79 2da5A14 LYS 60 HD3 -0.07 -0.06 -0.53 -0.04 1.68 0.98 2da5A14 LYS 60 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2da5A14 LYS 60 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 2da5A14 LYS 61 H -0.15 0.41 -0.22 -0.55 8.42 7.91 2da5A14 LYS 61 HA -0.07 0.04 0.41 -0.75 4.32 3.95 2da5A14 LYS 61 HB2 -0.20 0.16 0.28 -0.04 1.87 2.07 2da5A14 LYS 61 HB3 -0.11 -0.08 -0.02 -0.04 1.79 1.55 2da5A14 LYS 61 HG2 -0.09 -0.05 0.08 -0.04 1.46 1.37 2da5A14 LYS 61 HG3 -0.16 0.37 0.22 -0.04 1.46 1.85 2da5A14 LYS 61 HD2 -0.12 -0.02 0.05 -0.04 1.69 1.56 2da5A14 LYS 61 HD3 -0.15 -0.05 0.05 -0.04 1.68 1.49 2da5A14 LYS 61 HE2 -0.05 -0.05 0.03 -0.04 2.99 2.88 2da5A14 LYS 61 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2da5A14 VAL 62 H -0.06 0.36 -0.31 -0.55 8.24 7.68 2da5A14 VAL 62 HA 0.00 0.00 0.30 -0.75 4.13 3.68 2da5A14 VAL 62 HB 0.08 0.17 0.03 -0.04 2.12 2.36 2da5A14 VAL 62 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.92 2da5A14 VAL 62 HG23 0.08 -0.00 -0.04 -0.04 0.95 0.95 2da5A14 ASN 63 H 0.00 0.25 -0.47 -0.55 8.53 7.76 2da5A14 ASN 63 HA 0.01 0.03 0.45 -0.75 4.76 4.50 2da5A14 ASN 63 HB2 0.01 -0.05 0.09 -0.04 2.88 2.89 2da5A14 ASN 63 HB3 0.00 0.21 0.15 -0.04 2.79 3.12 2da5A14 ASN 63 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2da5A14 ASN 63 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.65 2da5A14 ALA 64 H -0.02 0.29 -0.29 -0.55 8.40 7.84 2da5A14 ALA 64 HA -0.01 0.12 0.62 -0.75 4.34 4.31 2da5A14 ALA 64 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 2da5A14 GLU 65 H -0.00 0.30 -0.84 -0.55 8.60 7.51 2da5A14 GLU 65 HA -0.00 0.03 0.63 -0.75 4.29 4.20 2da5A14 GLU 65 HB2 0.00 0.20 0.09 -0.04 2.09 2.34 2da5A14 GLU 65 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2da5A14 GLU 65 HG2 0.00 -0.13 0.04 -0.04 2.34 2.22 2da5A14 GLU 65 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2da5A14 GLU 66 H 0.00 0.10 0.14 -0.55 8.60 8.30 2da5A14 GLU 66 HA 0.00 -0.03 0.30 -0.75 4.29 3.80 2da5A14 GLU 66 HB2 0.00 0.27 -0.10 -0.04 2.09 2.22 2da5A14 GLU 66 HB3 0.00 -0.05 0.21 -0.04 1.99 2.12 2da5A14 GLU 66 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 2da5A14 GLU 66 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.14 2da5A14 THR 67 H -0.00 0.12 -0.14 -0.55 8.28 7.71 2da5A14 THR 67 HA -0.00 0.14 0.88 -0.75 4.39 4.66 2da5A14 THR 67 HB -0.00 0.01 0.03 -0.04 4.32 4.31 2da5A14 THR 67 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.08 2da5A14 LYS 68 H 0.00 0.16 0.07 -0.55 8.42 8.10 2da5A14 LYS 68 HA 0.00 -0.03 0.36 -0.75 4.32 3.89 2da5A14 LYS 68 HB2 0.00 -0.01 0.14 -0.04 1.87 1.97 2da5A14 LYS 68 HB3 0.00 0.02 -0.04 -0.04 1.79 1.73 2da5A14 LYS 68 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 2da5A14 LYS 68 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2da5A14 LYS 68 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2da5A14 LYS 68 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 2da5A14 LYS 68 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2da5A14 LYS 68 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2da5A14 LYS 69 H 0.00 0.10 0.20 -0.55 8.42 8.17 2da5A14 LYS 69 HA -0.00 0.19 0.85 -0.75 4.32 4.61 2da5A14 LYS 69 HB2 0.01 -0.02 0.01 -0.04 1.87 1.82 2da5A14 LYS 69 HB3 0.01 0.03 0.00 -0.04 1.79 1.78 2da5A14 LYS 69 HG2 -0.00 0.17 -0.30 -0.04 1.46 1.28 2da5A14 LYS 69 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2da5A14 LYS 69 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.69 2da5A14 LYS 69 HD3 -0.01 0.01 0.12 -0.04 1.68 1.76 2da5A14 LYS 69 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2da5A14 LYS 69 HE3 -0.02 0.00 0.02 -0.04 2.99 2.96 2da5A14 SER 70 H -0.00 0.18 0.12 -0.55 8.46 8.21 2da5A14 SER 70 HA 0.00 0.03 0.59 -0.75 4.49 4.36 2da5A14 SER 70 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2da5A14 SER 70 HB3 -0.00 0.00 0.11 -0.04 3.93 4.01 2da5A14 GLY 71 H 0.01 0.16 0.22 -0.55 8.43 8.27 2da5A14 GLY 71 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 2da5A14 GLY 71 HA3 0.02 0.18 0.83 -0.51 4.01 4.54 2da5A14 PRO 72 HA 0.01 0.07 0.43 -0.51 4.44 4.44 2da5A14 PRO 72 HB2 0.01 0.05 0.10 -0.04 2.28 2.39 2da5A14 PRO 72 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2da5A14 PRO 72 HG2 0.01 0.05 0.13 -0.04 2.03 2.18 2da5A14 PRO 72 HG3 0.01 0.05 0.12 -0.04 2.03 2.16 2da5A14 PRO 72 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 2da5A14 PRO 72 HD3 0.01 0.11 0.26 -0.04 3.65 3.99 2da5A14 SER 73 H 0.02 0.26 0.27 -0.55 8.46 8.46 2da5A14 SER 73 HA -0.00 0.01 0.30 -0.75 4.49 4.04 2da5A14 SER 73 HB2 -0.00 -0.04 -0.05 -0.04 3.95 3.81 2da5A14 SER 73 HB3 -0.00 0.18 -0.01 -0.04 3.93 4.05 2da5A14 SER 74 H 0.02 0.20 -0.44 -0.55 8.46 7.70 2da5A14 SER 74 HA 0.01 0.14 0.45 -0.75 4.49 4.33 2da5A14 SER 74 HB2 0.02 -0.10 -0.14 -0.04 3.95 3.69 2da5A14 SER 74 HB3 0.03 0.06 -0.03 -0.04 3.93 3.94 2da5A14 GLY 75 H 0.03 0.16 -0.10 -0.55 8.43 7.97 2da5A14 GLY 75 HA2 -0.03 0.06 0.04 -0.51 4.01 3.57 2da5A14 GLY 75 HA3 0.00 0.24 0.56 -0.51 4.01 4.30