============================================================================= 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 -6.511 7.403 -8.455 -99.200 -91.000 PHE 26 1.000 6.773 4.363 3.535 -99.200 -91.000 TRP 54 1.040 -0.873 2.520 0.463 -99.200 -91.000 TRP6 54 1.020 1.064 2.632 1.806 -99.200 -91.000 PHE 55 1.000 4.606 -0.251 0.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da5A4 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 2da5A4 GLY 1 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.62 2da5A4 SER 2 H -0.00 0.15 0.08 -0.55 8.46 8.15 2da5A4 SER 2 HA -0.00 0.16 0.96 -0.75 4.49 4.86 2da5A4 SER 2 HB2 -0.00 -0.01 -0.07 -0.04 3.95 3.83 2da5A4 SER 2 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.89 2da5A4 SER 3 H -0.00 0.15 0.13 -0.55 8.46 8.19 2da5A4 SER 3 HA -0.00 0.10 0.82 -0.75 4.49 4.66 2da5A4 SER 3 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2da5A4 SER 3 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 2da5A4 GLY 4 H 0.00 0.05 0.09 -0.55 8.43 8.02 2da5A4 GLY 4 HA2 0.00 -0.08 0.39 -0.51 4.01 3.82 2da5A4 GLY 4 HA3 0.00 0.19 0.36 -0.51 4.01 4.05 2da5A4 SER 5 H 0.01 0.06 0.10 -0.55 8.46 8.09 2da5A4 SER 5 HA 0.01 0.08 0.57 -0.75 4.49 4.39 2da5A4 SER 5 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 2da5A4 SER 5 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2da5A4 SER 6 H 0.01 0.09 0.14 -0.55 8.46 8.16 2da5A4 SER 6 HA 0.02 -0.02 0.33 -0.75 4.49 4.07 2da5A4 SER 6 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 2da5A4 SER 6 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.87 2da5A4 GLY 7 H 0.00 0.05 -0.31 -0.55 8.43 7.62 2da5A4 GLY 7 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 2da5A4 GLY 7 HA3 -0.02 0.07 0.58 -0.51 4.01 4.12 2da5A4 PRO 8 HA -0.01 0.13 0.36 -0.51 4.44 4.40 2da5A4 PRO 8 HB2 -0.04 0.01 0.08 -0.04 2.28 2.29 2da5A4 PRO 8 HB3 -0.03 0.03 0.11 -0.04 2.02 2.10 2da5A4 PRO 8 HG2 -0.09 -0.03 0.05 -0.04 2.03 1.92 2da5A4 PRO 8 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 2da5A4 PRO 8 HD2 -0.06 0.13 0.25 -0.04 3.68 3.97 2da5A4 PRO 8 HD3 -0.03 0.10 0.18 -0.04 3.65 3.86 2da5A4 THR 9 H -0.02 0.15 -0.91 -0.55 8.28 6.95 2da5A4 THR 9 HA 0.11 0.04 0.20 -0.75 4.39 3.99 2da5A4 THR 9 HB 0.07 0.16 -0.09 -0.04 4.32 4.41 2da5A4 THR 9 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 2da5A4 LYS 10 H -0.17 -0.04 -0.48 -0.55 8.42 7.17 2da5A4 LYS 10 HA 0.01 0.17 0.72 -0.75 4.32 4.47 2da5A4 LYS 10 HB2 -0.06 0.09 -0.03 -0.04 1.87 1.83 2da5A4 LYS 10 HB3 -0.14 -0.08 0.00 -0.04 1.79 1.53 2da5A4 LYS 10 HG2 -0.06 -0.02 -0.23 -0.04 1.46 1.10 2da5A4 LYS 10 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 2da5A4 LYS 10 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2da5A4 LYS 10 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.60 2da5A4 LYS 10 HE2 -0.05 -0.02 -0.11 -0.04 2.99 2.76 2da5A4 LYS 10 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2da5A4 TYR 11 H 0.09 0.27 0.19 -0.55 8.29 8.29 2da5A4 TYR 11 HA -0.01 0.09 0.66 -0.75 4.56 4.55 2da5A4 TYR 11 HB2 -0.02 0.04 -0.08 -0.04 3.06 2.96 2da5A4 TYR 11 HB3 -0.00 -0.03 0.08 -0.04 2.98 2.98 2da5A4 TYR 11 HD2 -0.01 0.04 -0.25 -0.04 7.15 6.88 2da5A4 TYR 11 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 2da5A4 LYS 12 H 0.14 0.09 0.13 -0.55 8.42 8.23 2da5A4 LYS 12 HA 0.04 0.10 0.65 -0.75 4.32 4.37 2da5A4 LYS 12 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 2da5A4 LYS 12 HB3 0.04 0.08 0.09 -0.04 1.79 1.95 2da5A4 LYS 12 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 2da5A4 LYS 12 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 2da5A4 LYS 12 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2da5A4 LYS 12 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2da5A4 LYS 12 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2da5A4 LYS 12 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2da5A4 GLU 13 H 0.04 0.07 0.17 -0.55 8.60 8.33 2da5A4 GLU 13 HA 0.05 0.11 0.53 -0.75 4.29 4.23 2da5A4 GLU 13 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 2da5A4 GLU 13 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 2da5A4 GLU 13 HG2 0.02 -0.09 0.10 -0.04 2.34 2.33 2da5A4 GLU 13 HG3 0.03 0.26 -0.19 -0.04 2.34 2.40 2da5A4 ARG 14 H 0.10 0.08 0.14 -0.55 8.46 8.22 2da5A4 ARG 14 HA 0.05 0.14 0.50 -0.75 4.34 4.27 2da5A4 ARG 14 HB2 0.14 0.02 0.09 -0.04 1.90 2.11 2da5A4 ARG 14 HB3 0.00 -0.17 0.19 -0.04 1.80 1.79 2da5A4 ARG 14 HG2 0.22 0.05 0.04 -0.04 1.67 1.94 2da5A4 ARG 14 HG3 0.34 0.01 0.04 -0.04 1.67 2.02 2da5A4 ARG 14 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 2da5A4 ARG 14 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 2da5A4 ALA 15 H -0.01 0.06 0.18 -0.55 8.40 8.08 2da5A4 ALA 15 HA 0.01 0.30 0.76 -0.75 4.34 4.65 2da5A4 ALA 15 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.46 2da5A4 PRO 16 HA -0.00 0.13 0.42 -0.51 4.44 4.48 2da5A4 PRO 16 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.29 2da5A4 PRO 16 HB3 0.00 0.08 0.10 -0.04 2.02 2.17 2da5A4 PRO 16 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 2da5A4 PRO 16 HG3 -0.00 0.11 0.10 -0.04 2.03 2.19 2da5A4 PRO 16 HD2 -0.00 0.08 0.26 -0.04 3.68 3.98 2da5A4 PRO 16 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 2da5A4 GLU 17 H -0.02 0.12 -0.07 -0.55 8.60 8.08 2da5A4 GLU 17 HA -0.03 0.15 0.49 -0.75 4.29 4.16 2da5A4 GLU 17 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 2da5A4 GLU 17 HB3 -0.03 0.12 0.00 -0.04 1.99 2.05 2da5A4 GLU 17 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 2da5A4 GLU 17 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 2da5A4 GLN 18 H -0.05 0.02 -0.11 -0.55 8.47 7.78 2da5A4 GLN 18 HA -0.10 0.16 0.34 -0.75 4.36 4.01 2da5A4 GLN 18 HB2 -0.10 -0.10 0.13 -0.04 2.15 2.03 2da5A4 GLN 18 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 2da5A4 GLN 18 HG2 -0.06 0.25 0.11 -0.04 2.40 2.66 2da5A4 GLN 18 HG3 -0.05 -0.14 0.11 -0.04 2.39 2.26 2da5A4 GLN 18 HE21 -0.07 0.16 0.04 -0.04 6.97 7.06 2da5A4 GLN 18 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 2da5A4 LEU 19 H -0.09 0.42 -0.19 -0.55 8.37 7.97 2da5A4 LEU 19 HA -0.31 -0.02 0.37 -0.75 4.35 3.64 2da5A4 LEU 19 HB2 -0.03 0.18 0.15 -0.04 1.64 1.89 2da5A4 LEU 19 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 2da5A4 LEU 19 HG 0.01 -0.06 0.00 -0.04 1.64 1.56 2da5A4 LEU 19 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 2da5A4 LEU 19 HD23 0.20 -0.03 0.03 -0.04 0.89 1.05 2da5A4 ARG 20 H -0.06 0.37 -0.39 -0.55 8.46 7.83 2da5A4 ARG 20 HA -0.02 -0.02 0.31 -0.75 4.34 3.86 2da5A4 ARG 20 HB2 -0.02 0.10 0.18 -0.04 1.90 2.11 2da5A4 ARG 20 HB3 -0.04 0.25 0.12 -0.04 1.80 2.09 2da5A4 ARG 20 HG2 -0.02 -0.01 -0.24 -0.04 1.67 1.36 2da5A4 ARG 20 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2da5A4 ARG 20 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2da5A4 ARG 20 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2da5A4 ALA 21 H -0.10 0.37 -0.49 -0.55 8.40 7.63 2da5A4 ALA 21 HA -0.05 0.05 0.51 -0.75 4.34 4.10 2da5A4 ALA 21 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 2da5A4 LEU 22 H -0.30 0.36 0.03 -0.55 8.37 7.92 2da5A4 LEU 22 HA -0.37 0.04 0.47 -0.75 4.35 3.74 2da5A4 LEU 22 HB2 -0.96 -0.05 0.25 -0.04 1.64 0.83 2da5A4 LEU 22 HB3 -2.44 0.01 0.01 -0.04 1.64 -0.81 2da5A4 LEU 22 HG -0.61 0.14 -0.04 -0.04 1.64 1.08 2da5A4 LEU 22 HD13 -1.65 -0.01 -0.05 -0.04 0.93 -0.82 2da5A4 LEU 22 HD23 -0.61 -0.01 -0.06 -0.04 0.89 0.17 2da5A4 GLU 23 H -0.22 0.50 0.10 -0.55 8.60 8.44 2da5A4 GLU 23 HA 0.28 0.02 0.34 -0.75 4.29 4.18 2da5A4 GLU 23 HB2 0.04 0.05 -0.02 -0.04 2.09 2.11 2da5A4 GLU 23 HB3 0.14 0.01 -0.05 -0.04 1.99 2.05 2da5A4 GLU 23 HG2 0.26 0.00 0.02 -0.04 2.34 2.58 2da5A4 GLU 23 HG3 0.08 -0.04 -0.01 -0.04 2.34 2.32 2da5A4 SER 24 H 0.02 0.37 -0.37 -0.55 8.46 7.93 2da5A4 SER 24 HA 0.07 -0.01 0.37 -0.75 4.49 4.17 2da5A4 SER 24 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2da5A4 SER 24 HB3 0.01 0.14 0.18 -0.04 3.93 4.22 2da5A4 SER 25 H 0.08 0.39 -0.34 -0.55 8.46 8.04 2da5A4 SER 25 HA 0.09 -0.02 0.53 -0.75 4.49 4.33 2da5A4 SER 25 HB2 0.09 0.13 0.22 -0.04 3.95 4.34 2da5A4 SER 25 HB3 0.33 0.06 0.15 -0.04 3.93 4.43 2da5A4 PHE 26 H 0.39 0.52 -0.15 -0.55 8.34 8.54 2da5A4 PHE 26 HA 0.43 0.26 0.40 -0.75 4.62 4.95 2da5A4 PHE 26 HB2 0.54 -0.04 0.03 -0.04 3.15 3.63 2da5A4 PHE 26 HB3 0.26 0.07 0.15 -0.04 3.06 3.51 2da5A4 PHE 26 HD2 0.42 0.08 0.00 -0.04 7.28 7.74 2da5A4 PHE 26 HE2 0.14 -0.03 -0.01 -0.04 7.38 7.44 2da5A4 PHE 26 HZ 0.06 0.00 0.01 -0.04 7.32 7.35 2da5A4 ALA 27 H 0.22 0.50 -0.05 -0.55 8.40 8.52 2da5A4 ALA 27 HA -0.10 -0.02 0.25 -0.75 4.34 3.72 2da5A4 ALA 27 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 2da5A4 GLN 28 H 0.03 0.17 -0.71 -0.55 8.47 7.42 2da5A4 GLN 28 HA -0.03 -0.00 0.50 -0.75 4.36 4.08 2da5A4 GLN 28 HB2 0.02 0.19 0.16 -0.04 2.15 2.48 2da5A4 GLN 28 HB3 -0.01 -0.10 -0.01 -0.04 2.02 1.86 2da5A4 GLN 28 HG2 0.01 0.03 0.00 -0.04 2.40 2.41 2da5A4 GLN 28 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 2da5A4 GLN 28 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2da5A4 GLN 28 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2da5A4 ASN 29 H -0.01 0.59 0.10 -0.55 8.53 8.66 2da5A4 ASN 29 HA -0.10 0.12 0.62 -0.75 4.76 4.65 2da5A4 ASN 29 HB2 -0.05 -0.02 -0.30 -0.04 2.88 2.47 2da5A4 ASN 29 HB3 -0.08 -0.08 -0.14 -0.04 2.79 2.44 2da5A4 ASN 29 HD21 -0.10 -0.10 -0.79 -0.04 7.03 5.99 2da5A4 ASN 29 HD22 -0.06 0.04 -0.15 -0.04 7.74 7.53 2da5A4 PRO 30 HA 0.47 0.08 0.46 -0.51 4.44 4.94 2da5A4 PRO 30 HB2 0.17 0.00 -0.04 -0.04 2.28 2.37 2da5A4 PRO 30 HB3 0.13 0.05 0.07 -0.04 2.02 2.23 2da5A4 PRO 30 HG2 -0.01 -0.09 0.11 -0.04 2.03 2.00 2da5A4 PRO 30 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2da5A4 PRO 30 HD2 -0.07 0.07 0.18 -0.04 3.68 3.82 2da5A4 PRO 30 HD3 -0.13 0.23 0.11 -0.04 3.65 3.82 2da5A4 LEU 31 H -0.07 0.13 -0.10 -0.55 8.37 7.79 2da5A4 LEU 31 HA -0.28 0.24 0.89 -0.75 4.35 4.45 2da5A4 LEU 31 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.66 2da5A4 LEU 31 HB3 -0.04 -0.00 0.04 -0.04 1.64 1.59 2da5A4 LEU 31 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 2da5A4 LEU 31 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2da5A4 LEU 31 HD23 0.06 0.05 -0.02 -0.04 0.89 0.93 2da5A4 PRO 32 HA -0.09 -0.01 0.39 -0.51 4.44 4.21 2da5A4 PRO 32 HB2 -0.07 -0.05 -0.14 -0.04 2.28 1.98 2da5A4 PRO 32 HB3 -0.11 0.08 -0.02 -0.04 2.02 1.94 2da5A4 PRO 32 HG2 -0.21 -0.04 -0.01 -0.04 2.03 1.73 2da5A4 PRO 32 HG3 -0.30 0.10 -0.07 -0.04 2.03 1.72 2da5A4 PRO 32 HD2 -0.82 0.09 0.09 -0.04 3.68 3.00 2da5A4 PRO 32 HD3 -0.66 0.36 -0.51 -0.04 3.65 2.79 2da5A4 LEU 33 H -0.04 0.08 0.13 -0.55 8.37 7.99 2da5A4 LEU 33 HA -0.02 0.16 0.31 -0.75 4.35 4.04 2da5A4 LEU 33 HB2 -0.02 -0.08 0.08 -0.04 1.64 1.58 2da5A4 LEU 33 HB3 -0.01 -0.16 0.20 -0.04 1.64 1.63 2da5A4 LEU 33 HG -0.03 0.07 0.12 -0.04 1.64 1.76 2da5A4 LEU 33 HD13 -0.01 0.01 0.06 -0.04 0.93 0.94 2da5A4 LEU 33 HD23 -0.01 0.03 0.05 -0.04 0.89 0.91 2da5A4 ASP 34 H -0.01 0.15 0.15 -0.55 8.40 8.14 2da5A4 ASP 34 HA 0.00 0.16 0.43 -0.75 4.63 4.47 2da5A4 ASP 34 HB2 0.00 0.05 -0.00 -0.04 2.71 2.72 2da5A4 ASP 34 HB3 0.00 0.08 0.11 -0.04 2.70 2.85 2da5A4 GLU 35 H -0.00 0.12 0.00 -0.55 8.60 8.17 2da5A4 GLU 35 HA -0.00 0.10 0.35 -0.75 4.29 3.98 2da5A4 GLU 35 HB2 -0.01 -0.09 0.10 -0.04 2.09 2.05 2da5A4 GLU 35 HB3 -0.00 0.10 0.01 -0.04 1.99 2.05 2da5A4 GLU 35 HG2 -0.00 -0.08 0.12 -0.04 2.34 2.33 2da5A4 GLU 35 HG3 -0.00 0.06 0.06 -0.04 2.34 2.41 2da5A4 GLU 36 H -0.01 0.08 -0.23 -0.55 8.60 7.89 2da5A4 GLU 36 HA -0.00 0.05 0.32 -0.75 4.29 3.91 2da5A4 GLU 36 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2da5A4 GLU 36 HB3 -0.02 0.04 -0.10 -0.04 1.99 1.88 2da5A4 GLU 36 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.32 2da5A4 GLU 36 HG3 -0.00 0.06 -0.19 -0.04 2.34 2.17 2da5A4 LEU 37 H -0.00 0.24 -0.77 -0.55 8.37 7.30 2da5A4 LEU 37 HA 0.03 0.03 0.51 -0.75 4.35 4.17 2da5A4 LEU 37 HB2 0.01 0.13 0.24 -0.04 1.64 1.98 2da5A4 LEU 37 HB3 0.03 -0.16 0.00 -0.04 1.64 1.47 2da5A4 LEU 37 HG -0.01 0.16 -0.08 -0.04 1.64 1.66 2da5A4 LEU 37 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 2da5A4 LEU 37 HD23 0.14 -0.04 -0.04 -0.04 0.89 0.91 2da5A4 ASP 38 H 0.00 0.65 0.03 -0.55 8.40 8.54 2da5A4 ASP 38 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 2da5A4 ASP 38 HB2 0.00 -0.06 0.06 -0.04 2.71 2.66 2da5A4 ASP 38 HB3 0.00 0.10 0.14 -0.04 2.70 2.90 2da5A4 ARG 39 H 0.00 0.38 -0.24 -0.55 8.46 8.05 2da5A4 ARG 39 HA -0.00 0.08 0.45 -0.75 4.34 4.11 2da5A4 ARG 39 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 2da5A4 ARG 39 HB3 0.00 0.13 0.11 -0.04 1.80 2.00 2da5A4 ARG 39 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.47 2da5A4 ARG 39 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2da5A4 ARG 39 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2da5A4 ARG 39 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 2da5A4 LEU 40 H 0.00 0.38 -0.12 -0.55 8.37 8.08 2da5A4 LEU 40 HA -0.02 0.04 0.44 -0.75 4.35 4.05 2da5A4 LEU 40 HB2 0.01 0.11 0.11 -0.04 1.64 1.84 2da5A4 LEU 40 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.49 2da5A4 LEU 40 HG 0.02 0.08 0.13 -0.04 1.64 1.83 2da5A4 LEU 40 HD13 0.10 0.01 -0.03 -0.04 0.93 0.98 2da5A4 LEU 40 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2da5A4 ARG 41 H -0.00 0.47 -0.44 -0.55 8.46 7.94 2da5A4 ARG 41 HA -0.02 -0.12 0.30 -0.75 4.34 3.75 2da5A4 ARG 41 HB2 -0.00 0.24 0.10 -0.04 1.90 2.20 2da5A4 ARG 41 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 2da5A4 ARG 41 HG2 -0.00 -0.08 -0.14 -0.04 1.67 1.41 2da5A4 ARG 41 HG3 0.01 0.29 -0.01 -0.04 1.67 1.92 2da5A4 ARG 41 HD2 0.01 -0.25 -0.01 -0.04 3.22 2.93 2da5A4 ARG 41 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2da5A4 SER 42 H -0.01 0.36 -0.91 -0.55 8.46 7.35 2da5A4 SER 42 HA -0.01 0.11 0.65 -0.75 4.49 4.49 2da5A4 SER 42 HB2 -0.01 0.05 0.13 -0.04 3.95 4.07 2da5A4 SER 42 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 2da5A4 GLU 43 H -0.03 0.25 0.07 -0.55 8.60 8.34 2da5A4 GLU 43 HA -0.03 0.14 0.65 -0.75 4.29 4.30 2da5A4 GLU 43 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 2da5A4 GLU 43 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 2da5A4 GLU 43 HG2 -0.02 0.01 0.06 -0.04 2.34 2.34 2da5A4 GLU 43 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2da5A4 THR 44 H -0.05 0.70 0.17 -0.55 8.28 8.54 2da5A4 THR 44 HA -0.08 0.03 0.53 -0.75 4.39 4.11 2da5A4 THR 44 HB -0.13 -0.07 -0.01 -0.04 4.32 4.08 2da5A4 THR 44 HG23 -0.19 0.01 0.04 -0.04 1.22 1.04 2da5A4 LYS 45 H -0.03 0.11 -0.65 -0.55 8.42 7.29 2da5A4 LYS 45 HA -0.02 0.26 0.29 -0.75 4.32 4.10 2da5A4 LYS 45 HB2 -0.03 0.10 -0.28 -0.04 1.87 1.62 2da5A4 LYS 45 HB3 -0.02 -0.07 0.19 -0.04 1.79 1.85 2da5A4 LYS 45 HG2 -0.01 -0.09 -0.03 -0.04 1.46 1.29 2da5A4 LYS 45 HG3 -0.02 0.09 -0.01 -0.04 1.46 1.49 2da5A4 LYS 45 HD2 -0.03 -0.02 -0.62 -0.04 1.69 0.98 2da5A4 LYS 45 HD3 -0.03 -0.05 -0.37 -0.04 1.68 1.20 2da5A4 LYS 45 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2da5A4 LYS 45 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 2da5A4 MET 46 H -0.04 -0.04 -0.41 -0.55 8.47 7.44 2da5A4 MET 46 HA -0.02 0.23 0.83 -0.75 4.52 4.81 2da5A4 MET 46 HB2 -0.05 -0.04 -0.15 -0.04 2.15 1.87 2da5A4 MET 46 HB3 -0.02 -0.16 0.05 -0.04 2.03 1.85 2da5A4 MET 46 HG2 -0.03 -0.01 -0.04 -0.04 2.63 2.51 2da5A4 MET 46 HG3 -0.05 0.34 -0.30 -0.04 2.56 2.51 2da5A4 MET 46 HE3 -0.10 -0.00 -0.23 -0.04 2.10 1.73 2da5A4 THR 47 H -0.00 0.12 0.15 -0.55 8.28 8.00 2da5A4 THR 47 HA 0.01 0.30 0.90 -0.75 4.39 4.84 2da5A4 THR 47 HB 0.01 -0.10 0.08 -0.04 4.32 4.26 2da5A4 THR 47 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 2da5A4 ARG 48 H 0.02 0.28 0.15 -0.55 8.46 8.35 2da5A4 ARG 48 HA 0.04 0.10 0.33 -0.75 4.34 4.06 2da5A4 ARG 48 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 2da5A4 ARG 48 HB3 0.03 0.06 -0.02 -0.04 1.80 1.83 2da5A4 ARG 48 HG2 0.02 0.04 0.05 -0.04 1.67 1.73 2da5A4 ARG 48 HG3 0.02 0.03 0.04 -0.04 1.67 1.71 2da5A4 ARG 48 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 2da5A4 ARG 48 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 2da5A4 ARG 49 H 0.02 0.03 -0.48 -0.55 8.46 7.48 2da5A4 ARG 49 HA 0.04 0.12 0.44 -0.75 4.34 4.18 2da5A4 ARG 49 HB2 0.02 0.04 0.04 -0.04 1.90 1.97 2da5A4 ARG 49 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 2da5A4 ARG 49 HG2 0.02 0.01 -0.22 -0.04 1.67 1.44 2da5A4 ARG 49 HG3 0.02 0.01 -0.09 -0.04 1.67 1.56 2da5A4 ARG 49 HD2 0.01 0.05 -0.05 -0.04 3.22 3.19 2da5A4 ARG 49 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 2da5A4 GLU 50 H 0.02 0.08 -0.05 -0.55 8.60 8.10 2da5A4 GLU 50 HA 0.03 0.11 0.43 -0.75 4.29 4.10 2da5A4 GLU 50 HB2 0.01 -0.15 0.21 -0.04 2.09 2.11 2da5A4 GLU 50 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 2da5A4 GLU 50 HG2 0.02 -0.06 0.06 -0.04 2.34 2.31 2da5A4 GLU 50 HG3 0.01 -0.01 0.09 -0.04 2.34 2.40 2da5A4 ILE 51 H 0.05 0.48 -0.32 -0.55 8.25 7.90 2da5A4 ILE 51 HA 0.04 0.10 0.56 -0.75 4.18 4.13 2da5A4 ILE 51 HB 0.09 -0.02 0.04 -0.04 1.89 1.96 2da5A4 ILE 51 HG12 -0.08 0.01 -0.16 -0.04 1.49 1.21 2da5A4 ILE 51 HG13 -0.00 -0.01 -0.28 -0.04 1.21 0.87 2da5A4 ILE 51 HG23 0.19 0.02 -0.16 -0.04 0.93 0.94 2da5A4 ILE 51 HD13 0.00 -0.01 -0.24 -0.04 0.88 0.59 2da5A4 ASP 52 H 0.12 0.57 0.13 -0.55 8.40 8.67 2da5A4 ASP 52 HA 0.24 0.04 0.36 -0.75 4.63 4.51 2da5A4 ASP 52 HB2 0.08 0.09 0.20 -0.04 2.71 3.04 2da5A4 ASP 52 HB3 0.08 -0.02 0.09 -0.04 2.70 2.81 2da5A4 SER 53 H 0.10 0.33 -0.52 -0.55 8.46 7.83 2da5A4 SER 53 HA 0.05 0.02 0.42 -0.75 4.49 4.22 2da5A4 SER 53 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 2da5A4 SER 53 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 2da5A4 TRP 54 H 0.21 0.28 -0.21 -0.55 7.97 7.70 2da5A4 TRP 54 HA -0.14 0.01 0.35 -0.75 4.62 4.08 2da5A4 TRP 54 HB2 -0.15 0.14 0.25 -0.04 3.23 3.43 2da5A4 TRP 54 HB3 -0.25 0.09 0.23 -0.04 3.23 3.26 2da5A4 TRP 54 HD1 -0.15 0.02 0.04 -0.04 7.22 7.09 2da5A4 TRP 54 HE1 -0.16 -0.05 0.01 -0.04 10.20 9.96 2da5A4 TRP 54 HE3 -1.40 0.08 -0.22 -0.04 7.59 6.00 2da5A4 TRP 54 HZ2 -0.23 -0.01 -0.03 -0.04 7.44 7.13 2da5A4 TRP 54 HZ3 -1.19 0.09 -0.06 -0.04 7.13 5.93 2da5A4 TRP 54 HH2 -0.41 0.02 -0.13 -0.04 7.19 6.64 2da5A4 PHE 55 H 0.45 0.49 -0.26 -0.55 8.34 8.47 2da5A4 PHE 55 HA -0.09 -0.02 0.48 -0.75 4.62 4.24 2da5A4 PHE 55 HB2 0.18 0.08 0.19 -0.04 3.15 3.56 2da5A4 PHE 55 HB3 0.17 0.07 0.07 -0.04 3.06 3.33 2da5A4 PHE 55 HD2 0.32 -0.07 0.01 -0.04 7.28 7.50 2da5A4 PHE 55 HE2 0.32 -0.07 -0.03 -0.04 7.38 7.56 2da5A4 PHE 55 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.27 2da5A4 SER 56 H 0.21 0.45 0.06 -0.55 8.46 8.62 2da5A4 SER 56 HA 0.05 -0.03 0.33 -0.75 4.49 4.09 2da5A4 SER 56 HB2 0.03 0.09 0.14 -0.04 3.95 4.17 2da5A4 SER 56 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2da5A4 GLU 57 H -0.12 0.52 -0.68 -0.55 8.60 7.77 2da5A4 GLU 57 HA -0.14 0.07 0.65 -0.75 4.29 4.12 2da5A4 GLU 57 HB2 -0.24 0.13 0.01 -0.04 2.09 1.95 2da5A4 GLU 57 HB3 -0.25 -0.04 -0.02 -0.04 1.99 1.64 2da5A4 GLU 57 HG2 -0.11 -0.02 -0.09 -0.04 2.34 2.08 2da5A4 GLU 57 HG3 -0.19 -0.05 -0.07 -0.04 2.34 1.99 2da5A4 ARG 58 H -0.50 0.46 0.11 -0.55 8.46 7.97 2da5A4 ARG 58 HA -0.59 0.06 0.68 -0.75 4.34 3.73 2da5A4 ARG 58 HB2 -2.20 0.05 0.14 -0.04 1.90 -0.15 2da5A4 ARG 58 HB3 -1.38 -0.08 0.31 -0.04 1.80 0.61 2da5A4 ARG 58 HG2 -1.47 -0.04 -0.04 -0.04 1.67 0.08 2da5A4 ARG 58 HG3 -0.78 -0.03 -0.21 -0.04 1.67 0.61 2da5A4 ARG 58 HD2 -0.61 0.03 0.04 -0.04 3.22 2.63 2da5A4 ARG 58 HD3 -1.16 -0.04 -0.00 -0.04 3.22 1.98 2da5A4 ARG 59 H -0.38 0.50 0.24 -0.55 8.46 8.27 2da5A4 ARG 59 HA 0.07 0.01 0.33 -0.75 4.34 3.99 2da5A4 ARG 59 HB2 0.34 -0.02 0.02 -0.04 1.90 2.20 2da5A4 ARG 59 HB3 0.35 0.01 0.08 -0.04 1.80 2.20 2da5A4 ARG 59 HG2 0.06 0.17 -0.18 -0.04 1.67 1.68 2da5A4 ARG 59 HG3 0.05 0.07 -0.29 -0.04 1.67 1.46 2da5A4 ARG 59 HD2 0.21 -0.04 -0.15 -0.04 3.22 3.20 2da5A4 ARG 59 HD3 0.09 -0.02 -0.12 -0.04 3.22 3.14 2da5A4 LYS 60 H -0.10 0.22 -0.76 -0.55 8.42 7.23 2da5A4 LYS 60 HA -0.01 0.02 0.46 -0.75 4.32 4.03 2da5A4 LYS 60 HB2 -0.03 -0.09 0.06 -0.04 1.87 1.78 2da5A4 LYS 60 HB3 -0.03 0.11 0.09 -0.04 1.79 1.93 2da5A4 LYS 60 HG2 -0.11 0.00 0.08 -0.04 1.46 1.39 2da5A4 LYS 60 HG3 -0.09 0.09 -0.24 -0.04 1.46 1.18 2da5A4 LYS 60 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.60 2da5A4 LYS 60 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.48 2da5A4 LYS 60 HE2 -0.04 0.12 0.09 -0.04 2.99 3.12 2da5A4 LYS 60 HE3 -0.06 -0.08 -0.06 -0.04 2.99 2.74 2da5A4 LYS 61 H -0.15 0.37 -0.30 -0.55 8.42 7.78 2da5A4 LYS 61 HA -0.07 0.04 0.47 -0.75 4.32 4.00 2da5A4 LYS 61 HB2 -0.18 0.21 0.29 -0.04 1.87 2.14 2da5A4 LYS 61 HB3 -0.19 0.00 0.21 -0.04 1.79 1.76 2da5A4 LYS 61 HG2 -0.09 -0.04 -0.14 -0.04 1.46 1.15 2da5A4 LYS 61 HG3 -0.08 0.02 0.09 -0.04 1.46 1.45 2da5A4 LYS 61 HD2 -0.14 0.04 0.05 -0.04 1.69 1.60 2da5A4 LYS 61 HD3 -0.16 -0.07 0.02 -0.04 1.68 1.43 2da5A4 LYS 61 HE2 -0.07 -0.07 0.02 -0.04 2.99 2.83 2da5A4 LYS 61 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.90 2da5A4 VAL 62 H -0.08 0.42 -0.16 -0.55 8.24 7.87 2da5A4 VAL 62 HA -0.01 -0.00 0.23 -0.75 4.13 3.60 2da5A4 VAL 62 HB 0.07 0.14 0.01 -0.04 2.12 2.30 2da5A4 VAL 62 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.90 2da5A4 VAL 62 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 2da5A4 ASN 63 H -0.00 0.22 -0.59 -0.55 8.53 7.62 2da5A4 ASN 63 HA 0.01 -0.00 0.40 -0.75 4.76 4.41 2da5A4 ASN 63 HB2 0.01 -0.07 0.08 -0.04 2.88 2.86 2da5A4 ASN 63 HB3 0.00 0.23 0.13 -0.04 2.79 3.11 2da5A4 ASN 63 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2da5A4 ASN 63 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.62 2da5A4 ALA 64 H -0.02 0.34 -0.26 -0.55 8.40 7.91 2da5A4 ALA 64 HA -0.01 0.07 0.74 -0.75 4.34 4.39 2da5A4 ALA 64 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 2da5A4 GLU 65 H -0.00 0.41 -0.14 -0.55 8.60 8.33 2da5A4 GLU 65 HA -0.01 0.07 0.79 -0.75 4.29 4.39 2da5A4 GLU 65 HB2 -0.01 0.09 -0.16 -0.04 2.09 1.97 2da5A4 GLU 65 HB3 -0.00 0.16 -0.02 -0.04 1.99 2.08 2da5A4 GLU 65 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 2da5A4 GLU 65 HG3 0.00 -0.00 -0.31 -0.04 2.34 1.99 2da5A4 GLU 66 H -0.00 0.15 0.11 -0.55 8.60 8.31 2da5A4 GLU 66 HA -0.00 -0.00 0.32 -0.75 4.29 3.85 2da5A4 GLU 66 HB2 0.00 -0.05 -0.29 -0.04 2.09 1.71 2da5A4 GLU 66 HB3 0.00 0.15 0.34 -0.04 1.99 2.45 2da5A4 GLU 66 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 2da5A4 GLU 66 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2da5A4 THR 67 H -0.00 0.11 -0.09 -0.55 8.28 7.75 2da5A4 THR 67 HA -0.00 0.17 0.80 -0.75 4.39 4.60 2da5A4 THR 67 HB -0.00 -0.07 0.06 -0.04 4.32 4.26 2da5A4 THR 67 HG23 -0.00 0.07 -0.23 -0.04 1.22 1.02 2da5A4 LYS 68 H -0.00 0.11 0.10 -0.55 8.42 8.07 2da5A4 LYS 68 HA -0.00 0.03 0.42 -0.75 4.32 4.01 2da5A4 LYS 68 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.96 2da5A4 LYS 68 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 2da5A4 LYS 68 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.33 2da5A4 LYS 68 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2da5A4 LYS 68 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2da5A4 LYS 68 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2da5A4 LYS 68 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2da5A4 LYS 68 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2da5A4 LYS 69 H -0.00 0.22 0.27 -0.55 8.42 8.35 2da5A4 LYS 69 HA -0.00 0.08 0.61 -0.75 4.32 4.25 2da5A4 LYS 69 HB2 -0.01 0.11 -0.33 -0.04 1.87 1.61 2da5A4 LYS 69 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 2da5A4 LYS 69 HG2 -0.01 -0.12 -0.01 -0.04 1.46 1.29 2da5A4 LYS 69 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 2da5A4 LYS 69 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 2da5A4 LYS 69 HD3 -0.01 0.08 -0.03 -0.04 1.68 1.68 2da5A4 LYS 69 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2da5A4 LYS 69 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2da5A4 SER 70 H -0.00 0.19 0.08 -0.55 8.46 8.17 2da5A4 SER 70 HA -0.00 0.14 0.69 -0.75 4.49 4.56 2da5A4 SER 70 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 2da5A4 SER 70 HB3 -0.00 0.03 0.19 -0.04 3.93 4.10 2da5A4 GLY 71 H -0.00 0.34 -0.61 -0.55 8.43 7.61 2da5A4 GLY 71 HA2 -0.01 0.08 0.57 -0.51 4.01 4.14 2da5A4 GLY 71 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 2da5A4 PRO 72 HA -0.00 0.08 0.42 -0.51 4.44 4.43 2da5A4 PRO 72 HB2 -0.00 0.00 0.12 -0.04 2.28 2.36 2da5A4 PRO 72 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 2da5A4 PRO 72 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.99 2da5A4 PRO 72 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2da5A4 PRO 72 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 2da5A4 PRO 72 HD3 -0.00 0.12 0.14 -0.04 3.65 3.86 2da5A4 SER 73 H -0.00 0.21 0.21 -0.55 8.46 8.33 2da5A4 SER 73 HA -0.00 0.12 0.52 -0.75 4.49 4.37 2da5A4 SER 73 HB2 -0.01 0.20 -0.21 -0.04 3.95 3.90 2da5A4 SER 73 HB3 -0.00 -0.06 -0.10 -0.04 3.93 3.73 2da5A4 SER 74 H -0.00 0.24 0.14 -0.55 8.46 8.29 2da5A4 SER 74 HA 0.00 0.13 0.98 -0.75 4.49 4.85 2da5A4 SER 74 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2da5A4 SER 74 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2da5A4 GLY 75 H 0.00 0.13 0.06 -0.55 8.43 8.07 2da5A4 GLY 75 HA2 0.01 0.06 0.15 -0.51 4.01 3.72 2da5A4 GLY 75 HA3 0.01 0.19 0.38 -0.51 4.01 4.08