============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 13 0.840 -13.328 -10.441 4.265 -99.200 -91.000 HIS 16 0.900 -6.623 -16.459 4.663 -99.200 -91.000 TYR 23 0.840 4.177 -13.039 7.461 -99.200 -91.000 TYR 24 0.840 5.690 -3.757 2.418 -99.200 -91.000 PHE 48 1.000 -3.173 -12.478 -4.605 -99.200 -91.000 TRP 52 1.040 -0.955 -7.588 -0.653 -99.200 -91.000 TRP6 52 1.020 0.404 -7.365 1.262 -99.200 -91.000 PHE 53 1.000 5.106 -8.707 0.941 -99.200 -91.000 TYR 59 0.840 0.124 1.524 -4.368 -99.200 -91.000 TYR 61 0.840 8.322 3.612 -8.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da7A18 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.61 2da7A18 GLY 1 HA3 -0.00 -0.16 0.12 -0.51 4.01 3.45 2da7A18 SER 2 H -0.00 0.07 0.04 -0.55 8.46 8.02 2da7A18 SER 2 HA -0.00 0.10 0.27 -0.75 4.49 4.11 2da7A18 SER 2 HB2 -0.00 0.03 -0.00 -0.04 3.95 3.94 2da7A18 SER 2 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2da7A18 SER 3 H -0.00 -0.07 -0.27 -0.55 8.46 7.57 2da7A18 SER 3 HA -0.00 0.12 0.53 -0.75 4.49 4.38 2da7A18 SER 3 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.90 2da7A18 SER 3 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.85 2da7A18 GLY 4 H -0.00 -0.12 -0.20 -0.55 8.43 7.56 2da7A18 GLY 4 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2da7A18 GLY 4 HA3 -0.00 -0.09 0.36 -0.51 4.01 3.76 2da7A18 SER 5 H -0.00 0.04 0.10 -0.55 8.46 8.05 2da7A18 SER 5 HA -0.00 0.08 0.69 -0.75 4.49 4.50 2da7A18 SER 5 HB2 -0.00 0.05 0.05 -0.04 3.95 4.00 2da7A18 SER 5 HB3 -0.01 -0.10 0.03 -0.04 3.93 3.81 2da7A18 SER 6 H -0.01 0.04 0.13 -0.55 8.46 8.08 2da7A18 SER 6 HA -0.00 0.21 0.48 -0.75 4.49 4.41 2da7A18 SER 6 HB2 -0.01 0.08 0.04 -0.04 3.95 4.03 2da7A18 SER 6 HB3 -0.01 -0.10 0.10 -0.04 3.93 3.88 2da7A18 GLY 7 H -0.01 -0.05 -0.06 -0.55 8.43 7.77 2da7A18 GLY 7 HA2 -0.01 -0.07 0.29 -0.51 4.01 3.72 2da7A18 GLY 7 HA3 -0.01 0.26 0.81 -0.51 4.01 4.56 2da7A18 SER 8 H -0.01 0.11 0.10 -0.55 8.46 8.12 2da7A18 SER 8 HA -0.01 0.20 0.84 -0.75 4.49 4.76 2da7A18 SER 8 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 2da7A18 SER 8 HB3 -0.02 0.08 0.04 -0.04 3.93 3.99 2da7A18 PRO 9 HA -0.02 0.07 0.36 -0.51 4.44 4.35 2da7A18 PRO 9 HB2 -0.03 0.04 0.04 -0.04 2.28 2.29 2da7A18 PRO 9 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2da7A18 PRO 9 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.88 2da7A18 PRO 9 HG3 -0.02 0.05 0.04 -0.04 2.03 2.05 2da7A18 PRO 9 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2da7A18 PRO 9 HD3 -0.02 0.31 0.20 -0.04 3.65 4.10 2da7A18 ILE 10 H -0.02 0.14 0.15 -0.55 8.25 7.98 2da7A18 ILE 10 HA -0.03 0.21 0.92 -0.75 4.18 4.52 2da7A18 ILE 10 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 2da7A18 ILE 10 HG12 -0.01 -0.03 -0.14 -0.04 1.49 1.27 2da7A18 ILE 10 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.13 2da7A18 ILE 10 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 2da7A18 ILE 10 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.79 2da7A18 ASN 11 H -0.04 0.25 0.09 -0.55 8.53 8.28 2da7A18 ASN 11 HA -0.10 0.24 0.97 -0.75 4.76 5.12 2da7A18 ASN 11 HB2 -0.07 0.07 0.03 -0.04 2.88 2.86 2da7A18 ASN 11 HB3 -0.15 -0.31 -0.10 -0.04 2.79 2.19 2da7A18 ASN 11 HD21 -0.06 0.02 -0.16 -0.04 7.03 6.79 2da7A18 ASN 11 HD22 -0.06 0.06 -0.17 -0.04 7.74 7.53 2da7A18 PRO 12 HA 0.03 0.16 0.47 -0.51 4.44 4.59 2da7A18 PRO 12 HB2 0.12 0.07 0.03 -0.04 2.28 2.45 2da7A18 PRO 12 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 2da7A18 PRO 12 HG2 0.04 -0.16 0.20 -0.04 2.03 2.07 2da7A18 PRO 12 HG3 0.05 0.13 0.11 -0.04 2.03 2.28 2da7A18 PRO 12 HD2 -0.18 0.05 0.29 -0.04 3.68 3.80 2da7A18 PRO 12 HD3 -0.04 0.28 0.12 -0.04 3.65 3.97 2da7A18 TYR 13 H -0.19 0.04 0.11 -0.55 8.29 7.69 2da7A18 TYR 13 HA 0.01 0.30 0.96 -0.75 4.56 5.08 2da7A18 TYR 13 HB2 -0.06 0.06 0.04 -0.04 3.06 3.06 2da7A18 TYR 13 HB3 -0.04 0.06 -0.02 -0.04 2.98 2.94 2da7A18 TYR 13 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.98 2da7A18 TYR 13 HE2 0.00 0.04 0.00 -0.04 6.85 6.86 2da7A18 LYS 14 H -0.98 0.03 0.10 -0.55 8.42 7.01 2da7A18 LYS 14 HA -0.18 0.11 0.33 -0.75 4.32 3.83 2da7A18 LYS 14 HB2 -0.56 0.05 0.13 -0.04 1.87 1.45 2da7A18 LYS 14 HB3 -0.31 -0.03 0.05 -0.04 1.79 1.46 2da7A18 LYS 14 HG2 -0.12 0.06 -0.03 -0.04 1.46 1.33 2da7A18 LYS 14 HG3 -0.10 -0.04 -0.08 -0.04 1.46 1.21 2da7A18 LYS 14 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 2da7A18 LYS 14 HD3 -0.06 -0.02 0.08 -0.04 1.68 1.63 2da7A18 LYS 14 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 2da7A18 LYS 14 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.85 2da7A18 ASP 15 H -0.08 0.02 -0.89 -0.55 8.40 6.90 2da7A18 ASP 15 HA -0.05 0.05 0.38 -0.75 4.63 4.25 2da7A18 ASP 15 HB2 0.02 0.12 -0.07 -0.04 2.71 2.73 2da7A18 ASP 15 HB3 -0.06 0.06 -0.08 -0.04 2.70 2.58 2da7A18 HIS 16 H 0.20 0.22 -0.10 -0.55 8.41 8.19 2da7A18 HIS 16 HA -0.04 0.05 0.32 -0.75 4.63 4.21 2da7A18 HIS 16 HB2 0.00 0.13 0.14 -0.04 3.26 3.49 2da7A18 HIS 16 HB3 -0.06 -0.03 -0.02 -0.04 3.20 3.06 2da7A18 HIS 16 HD2 -0.05 -0.11 -0.02 -0.04 6.97 6.74 2da7A18 HIS 16 HE1 -0.01 -0.01 0.10 -0.04 7.75 7.79 2da7A18 MET 17 H 0.05 0.16 -0.80 -0.55 8.47 7.33 2da7A18 MET 17 HA -0.11 0.08 0.53 -0.75 4.52 4.26 2da7A18 MET 17 HB2 0.04 0.08 0.12 -0.04 2.15 2.35 2da7A18 MET 17 HB3 0.05 0.01 -0.02 -0.04 2.03 2.03 2da7A18 MET 17 HG2 0.13 -0.03 -0.03 -0.04 2.63 2.66 2da7A18 MET 17 HG3 0.09 0.02 -0.02 -0.04 2.56 2.61 2da7A18 MET 17 HE3 -0.11 0.02 -0.12 -0.04 2.10 1.85 2da7A18 SER 18 H -0.02 0.56 0.17 -0.55 8.46 8.62 2da7A18 SER 18 HA 0.01 0.00 0.36 -0.75 4.49 4.10 2da7A18 SER 18 HB2 -0.05 0.02 0.20 -0.04 3.95 4.08 2da7A18 SER 18 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.85 2da7A18 VAL 19 H -0.07 0.56 -0.15 -0.55 8.24 8.03 2da7A18 VAL 19 HA -0.14 -0.01 0.32 -0.75 4.13 3.54 2da7A18 VAL 19 HB -0.11 -0.02 0.02 -0.04 2.12 1.97 2da7A18 VAL 19 HG13 -0.10 -0.02 -0.15 -0.04 0.97 0.67 2da7A18 VAL 19 HG23 -0.09 -0.01 -0.12 -0.04 0.95 0.69 2da7A18 LEU 20 H -0.12 0.40 -0.34 -0.55 8.37 7.76 2da7A18 LEU 20 HA 0.10 -0.03 0.42 -0.75 4.35 4.09 2da7A18 LEU 20 HB2 -0.64 0.24 0.20 -0.04 1.64 1.39 2da7A18 LEU 20 HB3 -1.81 -0.07 0.04 -0.04 1.64 -0.24 2da7A18 LEU 20 HG -0.29 0.37 0.22 -0.04 1.64 1.90 2da7A18 LEU 20 HD13 -0.92 -0.04 0.01 -0.04 0.93 -0.06 2da7A18 LEU 20 HD23 -0.11 -0.04 -0.01 -0.04 0.89 0.70 2da7A18 LYS 21 H 0.04 0.56 -0.17 -0.55 8.42 8.30 2da7A18 LYS 21 HA 0.36 0.02 0.48 -0.75 4.32 4.42 2da7A18 LYS 21 HB2 0.07 0.21 0.19 -0.04 1.87 2.30 2da7A18 LYS 21 HB3 0.08 -0.06 0.05 -0.04 1.79 1.82 2da7A18 LYS 21 HG2 0.09 -0.03 0.01 -0.04 1.46 1.48 2da7A18 LYS 21 HG3 0.26 -0.01 0.01 -0.04 1.46 1.68 2da7A18 LYS 21 HD2 0.17 0.21 -0.10 -0.04 1.69 1.94 2da7A18 LYS 21 HD3 0.10 -0.09 -0.17 -0.04 1.68 1.47 2da7A18 LYS 21 HE2 0.17 -0.04 -0.07 -0.04 2.99 3.02 2da7A18 LYS 21 HE3 0.43 0.02 -0.06 -0.04 2.99 3.34 2da7A18 ALA 22 H 0.01 0.48 -0.37 -0.55 8.40 7.98 2da7A18 ALA 22 HA 0.02 0.05 0.53 -0.75 4.34 4.20 2da7A18 ALA 22 HB3 -0.17 0.05 0.08 -0.04 1.41 1.32 2da7A18 TYR 23 H 0.10 0.39 -0.07 -0.55 8.29 8.16 2da7A18 TYR 23 HA 0.14 0.02 0.45 -0.75 4.56 4.42 2da7A18 TYR 23 HB2 0.34 0.15 0.16 -0.04 3.06 3.67 2da7A18 TYR 23 HB3 0.28 -0.05 -0.01 -0.04 2.98 3.15 2da7A18 TYR 23 HD2 0.08 0.01 -0.01 -0.04 7.15 7.19 2da7A18 TYR 23 HE2 0.01 0.01 -0.04 -0.04 6.85 6.80 2da7A18 TYR 24 H 0.52 0.31 -0.21 -0.55 8.29 8.36 2da7A18 TYR 24 HA 0.46 0.37 0.50 -0.75 4.56 5.14 2da7A18 TYR 24 HB2 0.24 0.02 0.12 -0.04 3.06 3.40 2da7A18 TYR 24 HB3 0.15 -0.04 0.08 -0.04 2.98 3.14 2da7A18 TYR 24 HD2 -0.24 -0.05 -0.25 -0.04 7.15 6.56 2da7A18 TYR 24 HE2 0.00 -0.05 0.07 -0.04 6.85 6.83 2da7A18 ALA 25 H 0.30 0.39 -0.12 -0.55 8.40 8.42 2da7A18 ALA 25 HA 0.18 -0.02 0.25 -0.75 4.34 4.01 2da7A18 ALA 25 HB3 0.09 0.08 0.10 -0.04 1.41 1.64 2da7A18 MET 26 H 0.17 0.23 -0.66 -0.55 8.47 7.66 2da7A18 MET 26 HA 0.08 0.01 0.48 -0.75 4.52 4.34 2da7A18 MET 26 HB2 0.13 0.09 0.07 -0.04 2.15 2.39 2da7A18 MET 26 HB3 0.08 -0.10 0.00 -0.04 2.03 1.97 2da7A18 MET 26 HG2 0.06 -0.07 -0.01 -0.04 2.63 2.56 2da7A18 MET 26 HG3 0.07 0.31 0.07 -0.04 2.56 2.98 2da7A18 MET 26 HE3 0.08 0.03 -0.08 -0.04 2.10 2.09 2da7A18 ASN 27 H 0.15 0.41 -0.13 -0.55 8.53 8.41 2da7A18 ASN 27 HA 0.03 0.06 0.92 -0.75 4.76 5.02 2da7A18 ASN 27 HB2 0.03 -0.05 -0.10 -0.04 2.88 2.72 2da7A18 ASN 27 HB3 0.02 0.07 0.06 -0.04 2.79 2.90 2da7A18 ASN 27 HD21 -0.04 -0.06 -0.05 -0.04 7.03 6.85 2da7A18 ASN 27 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 2da7A18 MET 28 H 0.02 0.11 0.04 -0.55 8.47 8.09 2da7A18 MET 28 HA -0.07 0.11 0.33 -0.75 4.52 4.14 2da7A18 MET 28 HB2 0.00 -0.11 0.12 -0.04 2.15 2.12 2da7A18 MET 28 HB3 0.11 0.01 0.01 -0.04 2.03 2.12 2da7A18 MET 28 HG2 0.09 0.05 0.06 -0.04 2.63 2.79 2da7A18 MET 28 HG3 0.07 -0.04 0.04 -0.04 2.56 2.60 2da7A18 MET 28 HE3 0.23 0.03 -0.12 -0.04 2.10 2.19 2da7A18 GLU 29 H -0.10 0.05 -0.15 -0.55 8.60 7.85 2da7A18 GLU 29 HA -0.24 0.27 0.90 -0.75 4.29 4.47 2da7A18 GLU 29 HB2 -0.06 -0.08 0.10 -0.04 2.09 2.01 2da7A18 GLU 29 HB3 -0.09 0.02 0.01 -0.04 1.99 1.89 2da7A18 GLU 29 HG2 -0.03 0.01 -0.38 -0.04 2.34 1.90 2da7A18 GLU 29 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.18 2da7A18 PRO 30 HA -0.15 0.04 0.39 -0.51 4.44 4.21 2da7A18 PRO 30 HB2 -0.30 -0.14 -0.05 -0.04 2.28 1.75 2da7A18 PRO 30 HB3 -0.24 0.11 0.01 -0.04 2.02 1.86 2da7A18 PRO 30 HG2 -0.81 -0.05 -0.06 -0.04 2.03 1.08 2da7A18 PRO 30 HG3 -1.31 0.09 -0.06 -0.04 2.03 0.71 2da7A18 PRO 30 HD2 -0.55 0.09 0.16 -0.04 3.68 3.35 2da7A18 PRO 30 HD3 -0.43 0.42 -0.12 -0.04 3.65 3.48 2da7A18 ASN 31 H -0.12 0.07 0.18 -0.55 8.53 8.11 2da7A18 ASN 31 HA -0.09 0.31 0.83 -0.75 4.76 5.05 2da7A18 ASN 31 HB2 -0.05 0.04 0.15 -0.04 2.88 2.97 2da7A18 ASN 31 HB3 -0.06 0.13 0.09 -0.04 2.79 2.91 2da7A18 ASN 31 HD21 -0.07 0.11 0.15 -0.04 7.03 7.17 2da7A18 ASN 31 HD22 -0.05 0.05 0.05 -0.04 7.74 7.75 2da7A18 SER 32 H -0.06 0.24 0.14 -0.55 8.46 8.23 2da7A18 SER 32 HA -0.06 0.09 0.31 -0.75 4.49 4.07 2da7A18 SER 32 HB2 -0.03 0.05 0.00 -0.04 3.95 3.94 2da7A18 SER 32 HB3 -0.04 0.07 0.13 -0.04 3.93 4.06 2da7A18 ASP 33 H -0.05 0.05 -0.31 -0.55 8.40 7.54 2da7A18 ASP 33 HA -0.04 0.07 0.38 -0.75 4.63 4.28 2da7A18 ASP 33 HB2 -0.04 -0.07 0.08 -0.04 2.71 2.64 2da7A18 ASP 33 HB3 -0.04 0.07 -0.03 -0.04 2.70 2.66 2da7A18 GLU 34 H -0.09 0.03 -0.08 -0.55 8.60 7.92 2da7A18 GLU 34 HA -0.12 0.04 0.41 -0.75 4.29 3.87 2da7A18 GLU 34 HB2 -0.15 -0.13 0.21 -0.04 2.09 1.99 2da7A18 GLU 34 HB3 -0.17 0.10 -0.00 -0.04 1.99 1.89 2da7A18 GLU 34 HG2 -0.06 -0.07 0.08 -0.04 2.34 2.24 2da7A18 GLU 34 HG3 -0.07 0.01 0.09 -0.04 2.34 2.33 2da7A18 LEU 35 H -0.16 0.60 -0.18 -0.55 8.37 8.08 2da7A18 LEU 35 HA -0.20 0.04 0.22 -0.75 4.35 3.65 2da7A18 LEU 35 HB2 -0.10 0.05 -0.08 -0.04 1.64 1.46 2da7A18 LEU 35 HB3 -0.06 -0.01 -0.12 -0.04 1.64 1.41 2da7A18 LEU 35 HG -0.26 0.02 -0.29 -0.04 1.64 1.06 2da7A18 LEU 35 HD13 -0.07 -0.02 -0.12 -0.04 0.93 0.68 2da7A18 LEU 35 HD23 -0.29 0.00 -0.10 -0.04 0.89 0.47 2da7A18 LEU 36 H -0.08 0.53 -0.36 -0.55 8.37 7.92 2da7A18 LEU 36 HA -0.02 -0.06 0.42 -0.75 4.35 3.93 2da7A18 LEU 36 HB2 -0.03 0.01 0.13 -0.04 1.64 1.71 2da7A18 LEU 36 HB3 -0.05 0.16 0.25 -0.04 1.64 1.96 2da7A18 LEU 36 HG -0.03 0.01 -0.16 -0.04 1.64 1.42 2da7A18 LEU 36 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2da7A18 LEU 36 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2da7A18 LYS 37 H -0.08 0.46 0.11 -0.55 8.42 8.36 2da7A18 LYS 37 HA -0.06 -0.03 0.41 -0.75 4.32 3.89 2da7A18 LYS 37 HB2 -0.13 0.12 0.23 -0.04 1.87 2.05 2da7A18 LYS 37 HB3 -0.13 -0.00 -0.00 -0.04 1.79 1.61 2da7A18 LYS 37 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.44 2da7A18 LYS 37 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 2da7A18 LYS 37 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2da7A18 LYS 37 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 2da7A18 LYS 37 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 2da7A18 LYS 37 HE3 -0.02 -0.06 0.09 -0.04 2.99 2.96 2da7A18 ILE 38 H -0.25 0.75 -0.31 -0.55 8.25 7.89 2da7A18 ILE 38 HA -0.71 -0.01 0.36 -0.75 4.18 3.06 2da7A18 ILE 38 HB -0.08 0.21 0.09 -0.04 1.89 2.06 2da7A18 ILE 38 HG12 -0.92 -0.03 -0.03 -0.04 1.49 0.47 2da7A18 ILE 38 HG13 -0.56 0.07 -0.06 -0.04 1.21 0.62 2da7A18 ILE 38 HG23 0.25 -0.02 -0.07 -0.04 0.93 1.05 2da7A18 ILE 38 HD13 -0.21 -0.04 -0.36 -0.04 0.88 0.23 2da7A18 SER 39 H -0.04 0.58 -0.07 -0.55 8.46 8.38 2da7A18 SER 39 HA 0.04 -0.02 0.53 -0.75 4.49 4.29 2da7A18 SER 39 HB2 0.07 -0.08 -0.36 -0.04 3.95 3.54 2da7A18 SER 39 HB3 0.06 0.01 0.05 -0.04 3.93 4.01 2da7A18 ILE 40 H -0.03 0.42 -0.27 -0.55 8.25 7.82 2da7A18 ILE 40 HA 0.01 0.08 0.56 -0.75 4.18 4.07 2da7A18 ILE 40 HB -0.02 0.02 0.22 -0.04 1.89 2.07 2da7A18 ILE 40 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 2da7A18 ILE 40 HG13 -0.01 0.07 -0.12 -0.04 1.21 1.10 2da7A18 ILE 40 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2da7A18 ILE 40 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 2da7A18 ALA 41 H 0.00 0.78 0.17 -0.55 8.40 8.81 2da7A18 ALA 41 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 2da7A18 ALA 41 HB3 0.12 0.00 0.07 -0.04 1.41 1.56 2da7A18 VAL 42 H 0.01 0.18 -0.52 -0.55 8.24 7.36 2da7A18 VAL 42 HA -0.25 0.09 0.63 -0.75 4.13 3.85 2da7A18 VAL 42 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 2da7A18 VAL 42 HG13 -0.08 0.06 0.03 -0.04 0.97 0.94 2da7A18 VAL 42 HG23 0.03 0.06 0.08 -0.04 0.95 1.08 2da7A18 GLY 43 H 0.02 0.20 -0.27 -0.55 8.43 7.84 2da7A18 GLY 43 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 2da7A18 GLY 43 HA3 0.07 0.10 0.84 -0.51 4.01 4.51 2da7A18 LEU 44 H 0.05 0.01 -0.00 -0.55 8.37 7.88 2da7A18 LEU 44 HA -0.02 0.10 0.56 -0.75 4.35 4.24 2da7A18 LEU 44 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 2da7A18 LEU 44 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2da7A18 LEU 44 HG 0.06 0.04 -0.10 -0.04 1.64 1.59 2da7A18 LEU 44 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 2da7A18 LEU 44 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.54 2da7A18 PRO 45 HA 0.04 0.12 0.48 -0.51 4.44 4.58 2da7A18 PRO 45 HB2 0.09 -0.15 0.12 -0.04 2.28 2.30 2da7A18 PRO 45 HB3 0.04 0.14 0.15 -0.04 2.02 2.30 2da7A18 PRO 45 HG2 0.15 -0.15 0.21 -0.04 2.03 2.21 2da7A18 PRO 45 HG3 0.02 0.12 0.14 -0.04 2.03 2.26 2da7A18 PRO 45 HD2 -0.07 0.08 0.22 -0.04 3.68 3.87 2da7A18 PRO 45 HD3 -0.04 0.25 0.24 -0.04 3.65 4.05 2da7A18 GLN 46 H 0.05 0.28 0.20 -0.55 8.47 8.45 2da7A18 GLN 46 HA 0.07 0.12 0.29 -0.75 4.36 4.09 2da7A18 GLN 46 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 2da7A18 GLN 46 HB3 0.03 -0.03 0.03 -0.04 2.02 2.00 2da7A18 GLN 46 HG2 0.02 -0.02 -0.20 -0.04 2.40 2.16 2da7A18 GLN 46 HG3 0.00 0.08 -0.31 -0.04 2.39 2.12 2da7A18 GLN 46 HE21 -0.03 -0.08 -0.06 -0.04 6.97 6.75 2da7A18 GLN 46 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2da7A18 GLU 47 H 0.08 -0.00 -0.66 -0.55 8.60 7.47 2da7A18 GLU 47 HA 0.07 0.05 0.37 -0.75 4.29 4.02 2da7A18 GLU 47 HB2 0.10 -0.03 0.06 -0.04 2.09 2.18 2da7A18 GLU 47 HB3 0.08 0.04 -0.01 -0.04 1.99 2.06 2da7A18 GLU 47 HG2 0.05 -0.05 0.00 -0.04 2.34 2.30 2da7A18 GLU 47 HG3 0.05 0.05 0.01 -0.04 2.34 2.40 2da7A18 PHE 48 H 0.23 0.32 0.01 -0.55 8.34 8.35 2da7A18 PHE 48 HA 0.09 0.02 0.42 -0.75 4.62 4.39 2da7A18 PHE 48 HB2 0.05 -0.03 0.14 -0.04 3.15 3.26 2da7A18 PHE 48 HB3 0.05 0.05 0.12 -0.04 3.06 3.24 2da7A18 PHE 48 HD2 0.04 0.01 -0.15 -0.04 7.28 7.14 2da7A18 PHE 48 HE2 0.01 0.02 -0.06 -0.04 7.38 7.32 2da7A18 PHE 48 HZ 0.09 0.01 -0.04 -0.04 7.32 7.34 2da7A18 VAL 49 H 0.30 0.33 -0.24 -0.55 8.24 8.09 2da7A18 VAL 49 HA 0.30 0.02 0.26 -0.75 4.13 3.96 2da7A18 VAL 49 HB 0.18 0.08 0.01 -0.04 2.12 2.35 2da7A18 VAL 49 HG13 0.39 0.01 -0.18 -0.04 0.97 1.15 2da7A18 VAL 49 HG23 0.14 0.00 -0.16 -0.04 0.95 0.90 2da7A18 LYS 50 H 0.16 0.47 -0.41 -0.55 8.42 8.09 2da7A18 LYS 50 HA 0.18 -0.00 0.33 -0.75 4.32 4.08 2da7A18 LYS 50 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 2da7A18 LYS 50 HB3 0.07 0.20 0.22 -0.04 1.79 2.24 2da7A18 LYS 50 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 2da7A18 LYS 50 HG3 0.06 -0.03 -0.24 -0.04 1.46 1.21 2da7A18 LYS 50 HD2 0.02 -0.00 0.00 -0.04 1.69 1.66 2da7A18 LYS 50 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2da7A18 LYS 50 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2da7A18 LYS 50 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2da7A18 GLU 51 H 0.04 0.37 0.02 -0.55 8.60 8.49 2da7A18 GLU 51 HA 0.03 -0.04 0.39 -0.75 4.29 3.92 2da7A18 GLU 51 HB2 -0.18 0.14 0.16 -0.04 2.09 2.18 2da7A18 GLU 51 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.89 2da7A18 GLU 51 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 2da7A18 GLU 51 HG3 0.00 0.04 0.14 -0.04 2.34 2.48 2da7A18 TRP 52 H 0.07 0.47 -0.30 -0.55 7.97 7.66 2da7A18 TRP 52 HA -0.11 -0.05 0.34 -0.75 4.62 4.05 2da7A18 TRP 52 HB2 -0.19 -0.06 0.05 -0.04 3.23 2.98 2da7A18 TRP 52 HB3 -0.01 0.27 0.14 -0.04 3.23 3.58 2da7A18 TRP 52 HD1 0.00 -0.04 0.00 -0.04 7.22 7.14 2da7A18 TRP 52 HE1 -0.02 -0.03 -0.03 -0.04 10.20 10.08 2da7A18 TRP 52 HE3 -0.85 0.08 -0.14 -0.04 7.59 6.64 2da7A18 TRP 52 HZ2 -0.09 -0.03 -0.09 -0.04 7.44 7.19 2da7A18 TRP 52 HZ3 -1.03 0.05 -0.04 -0.04 7.13 6.07 2da7A18 TRP 52 HH2 -0.12 0.03 -0.44 -0.04 7.19 6.61 2da7A18 PHE 53 H 0.46 0.59 -0.16 -0.55 8.34 8.68 2da7A18 PHE 53 HA 0.00 0.05 0.55 -0.75 4.62 4.47 2da7A18 PHE 53 HB2 0.14 0.14 0.23 -0.04 3.15 3.62 2da7A18 PHE 53 HB3 0.05 -0.04 0.02 -0.04 3.06 3.06 2da7A18 PHE 53 HD2 0.08 0.16 0.03 -0.04 7.28 7.51 2da7A18 PHE 53 HE2 0.10 0.04 -0.04 -0.04 7.38 7.43 2da7A18 PHE 53 HZ 0.36 -0.06 -0.09 -0.04 7.32 7.49 2da7A18 GLU 54 H 0.16 0.52 0.03 -0.55 8.60 8.77 2da7A18 GLU 54 HA 0.07 0.01 0.41 -0.75 4.29 4.02 2da7A18 GLU 54 HB2 0.03 0.08 0.21 -0.04 2.09 2.37 2da7A18 GLU 54 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2da7A18 GLU 54 HG2 0.04 -0.01 0.00 -0.04 2.34 2.34 2da7A18 GLU 54 HG3 0.07 0.07 -0.19 -0.04 2.34 2.25 2da7A18 GLN 55 H 0.00 0.74 -0.02 -0.55 8.47 8.65 2da7A18 GLN 55 HA 0.01 -0.05 0.34 -0.75 4.36 3.92 2da7A18 GLN 55 HB2 -0.10 0.20 0.10 -0.04 2.15 2.32 2da7A18 GLN 55 HB3 0.19 -0.02 -0.05 -0.04 2.02 2.09 2da7A18 GLN 55 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 2da7A18 GLN 55 HG3 -0.01 0.08 0.00 -0.04 2.39 2.42 2da7A18 GLN 55 HE21 -0.02 -0.01 -0.15 -0.04 6.97 6.74 2da7A18 GLN 55 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.61 2da7A18 ARG 56 H -0.10 0.36 -0.36 -0.55 8.46 7.80 2da7A18 ARG 56 HA 0.00 -0.02 0.32 -0.75 4.34 3.88 2da7A18 ARG 56 HB2 -0.27 0.09 0.19 -0.04 1.90 1.87 2da7A18 ARG 56 HB3 0.16 0.09 0.06 -0.04 1.80 2.06 2da7A18 ARG 56 HG2 -0.89 0.04 0.02 -0.04 1.67 0.80 2da7A18 ARG 56 HG3 -0.24 -0.06 0.05 -0.04 1.67 1.37 2da7A18 ARG 56 HD2 -0.56 -0.05 0.04 -0.04 3.22 2.61 2da7A18 ARG 56 HD3 -0.90 0.04 0.04 -0.04 3.22 2.36 2da7A18 LYS 57 H 0.10 0.61 -0.38 -0.55 8.42 8.20 2da7A18 LYS 57 HA 0.14 -0.04 0.50 -0.75 4.32 4.17 2da7A18 LYS 57 HB2 -0.01 0.18 0.22 -0.04 1.87 2.22 2da7A18 LYS 57 HB3 -0.03 -0.10 0.05 -0.04 1.79 1.67 2da7A18 LYS 57 HG2 0.09 -0.05 0.07 -0.04 1.46 1.53 2da7A18 LYS 57 HG3 0.07 0.17 0.17 -0.04 1.46 1.83 2da7A18 LYS 57 HD2 -0.07 -0.05 0.03 -0.04 1.69 1.56 2da7A18 LYS 57 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2da7A18 LYS 57 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2da7A18 LYS 57 HE3 -0.03 0.06 0.08 -0.04 2.99 3.06 2da7A18 VAL 58 H -0.00 0.38 0.02 -0.55 8.24 8.09 2da7A18 VAL 58 HA 0.24 -0.04 0.30 -0.75 4.13 3.87 2da7A18 VAL 58 HB -0.67 0.17 0.08 -0.04 2.12 1.66 2da7A18 VAL 58 HG13 -0.29 -0.02 -0.03 -0.04 0.97 0.60 2da7A18 VAL 58 HG23 -0.09 -0.03 0.06 -0.04 0.95 0.85 2da7A18 TYR 59 H 0.13 0.27 -0.93 -0.55 8.29 7.21 2da7A18 TYR 59 HA -0.02 0.12 0.70 -0.75 4.56 4.62 2da7A18 TYR 59 HB2 -0.06 0.10 0.01 -0.04 3.06 3.07 2da7A18 TYR 59 HB3 -0.05 -0.05 0.03 -0.04 2.98 2.87 2da7A18 TYR 59 HD2 -0.06 0.07 -0.03 -0.04 7.15 7.09 2da7A18 TYR 59 HE2 -0.07 -0.13 -0.33 -0.04 6.85 6.28 2da7A18 GLN 60 H 0.18 0.28 0.19 -0.55 8.47 8.57 2da7A18 GLN 60 HA 0.07 0.11 0.72 -0.75 4.36 4.51 2da7A18 GLN 60 HB2 0.15 -0.12 0.29 -0.04 2.15 2.43 2da7A18 GLN 60 HB3 0.11 -0.06 0.04 -0.04 2.02 2.07 2da7A18 GLN 60 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 2da7A18 GLN 60 HG3 0.11 0.19 -0.11 -0.04 2.39 2.54 2da7A18 GLN 60 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 2da7A18 GLN 60 HE22 0.20 -0.02 -0.03 -0.04 7.69 7.80 2da7A18 TYR 61 H 0.29 0.35 0.23 -0.55 8.29 8.60 2da7A18 TYR 61 HA 0.01 0.03 0.40 -0.75 4.56 4.24 2da7A18 TYR 61 HB2 0.00 -0.05 0.11 -0.04 3.06 3.08 2da7A18 TYR 61 HB3 0.01 -0.05 0.10 -0.04 2.98 3.00 2da7A18 TYR 61 HD2 -0.03 0.11 -0.18 -0.04 7.15 7.01 2da7A18 TYR 61 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.68 2da7A18 SER 62 H -0.08 0.09 -1.21 -0.55 8.46 6.73 2da7A18 SER 62 HA -0.43 0.08 0.83 -0.75 4.49 4.22 2da7A18 SER 62 HB2 -0.64 -0.11 -0.12 -0.04 3.95 3.03 2da7A18 SER 62 HB3 -0.19 0.29 0.02 -0.04 3.93 4.00 2da7A18 ASN 63 H -0.15 0.03 0.13 -0.55 8.53 8.00 2da7A18 ASN 63 HA -0.04 0.26 0.82 -0.75 4.76 5.05 2da7A18 ASN 63 HB2 -0.04 -0.01 0.06 -0.04 2.88 2.85 2da7A18 ASN 63 HB3 -0.06 0.01 0.01 -0.04 2.79 2.70 2da7A18 ASN 63 HD21 -0.03 0.05 -0.23 -0.04 7.03 6.78 2da7A18 ASN 63 HD22 -0.04 -0.05 -0.13 -0.04 7.74 7.48 2da7A18 SER 64 H -0.02 0.20 0.12 -0.55 8.46 8.22 2da7A18 SER 64 HA -0.00 0.11 0.94 -0.75 4.49 4.79 2da7A18 SER 64 HB2 0.04 0.08 -0.06 -0.04 3.95 3.98 2da7A18 SER 64 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2da7A18 ARG 65 H -0.01 0.14 0.09 -0.55 8.46 8.13 2da7A18 ARG 65 HA -0.01 0.09 0.48 -0.75 4.34 4.15 2da7A18 ARG 65 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2da7A18 ARG 65 HB3 -0.00 -0.06 0.14 -0.04 1.80 1.83 2da7A18 ARG 65 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 2da7A18 ARG 65 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 2da7A18 ARG 65 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2da7A18 ARG 65 HD3 -0.01 0.00 0.00 -0.04 3.22 3.18 2da7A18 SER 66 H 0.00 0.05 0.04 -0.55 8.46 8.01 2da7A18 SER 66 HA -0.00 0.10 0.66 -0.75 4.49 4.49 2da7A18 SER 66 HB2 0.00 0.06 -0.14 -0.04 3.95 3.84 2da7A18 SER 66 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 2da7A18 GLY 67 H -0.00 0.10 0.05 -0.55 8.43 8.03 2da7A18 GLY 67 HA2 -0.00 0.12 0.40 -0.51 4.01 4.02 2da7A18 GLY 67 HA3 -0.01 0.02 0.34 -0.51 4.01 3.86 2da7A18 PRO 68 HA -0.01 0.05 0.38 -0.51 4.44 4.35 2da7A18 PRO 68 HB2 -0.00 -0.02 -0.08 -0.04 2.28 2.14 2da7A18 PRO 68 HB3 -0.01 0.04 0.03 -0.04 2.02 2.03 2da7A18 PRO 68 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 2da7A18 PRO 68 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2da7A18 PRO 68 HD2 -0.00 0.02 0.16 -0.04 3.68 3.82 2da7A18 PRO 68 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 2da7A18 SER 69 H -0.01 0.24 0.19 -0.55 8.46 8.34 2da7A18 SER 69 HA 0.00 0.05 0.27 -0.75 4.49 4.05 2da7A18 SER 69 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.90 2da7A18 SER 69 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 2da7A18 SER 70 H -0.00 0.11 -0.16 -0.55 8.46 7.86 2da7A18 SER 70 HA 0.00 0.18 0.73 -0.75 4.49 4.64 2da7A18 SER 70 HB2 0.01 -0.04 0.06 -0.04 3.95 3.93 2da7A18 SER 70 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 2da7A18 GLY 71 H 0.00 0.32 -0.06 -0.55 8.43 8.15 2da7A18 GLY 71 HA2 0.00 0.11 0.23 -0.51 4.01 3.84 2da7A18 GLY 71 HA3 -0.00 0.09 0.16 -0.51 4.01 3.74