============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 9 0.840 7.613 -6.007 4.035 -99.200 -91.000 PHE 14 1.000 9.932 11.797 -4.640 -99.200 -91.000 TYR 16 0.840 0.321 11.925 0.638 -99.200 -91.000 TRP 44 1.040 -5.134 7.556 -6.778 -99.200 -91.000 TRP6 44 1.020 -4.877 9.260 -5.167 -99.200 -91.000 TRP 45 1.040 -0.913 0.505 -5.664 -99.200 -91.000 TRP6 45 1.020 1.308 0.505 -6.462 -99.200 -91.000 PHE 56 1.000 0.768 3.741 -0.366 -99.200 -91.000 PHE 60 1.000 4.064 12.047 -2.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da9A9 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.60 2da9A9 GLY 1 HA3 -0.01 -0.08 0.23 -0.51 4.01 3.64 2da9A9 SER 2 H -0.01 0.06 0.11 -0.55 8.46 8.08 2da9A9 SER 2 HA -0.01 0.17 0.82 -0.75 4.49 4.71 2da9A9 SER 2 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2da9A9 SER 2 HB3 -0.01 0.08 0.10 -0.04 3.93 4.05 2da9A9 SER 3 H -0.02 0.12 0.19 -0.55 8.46 8.21 2da9A9 SER 3 HA -0.02 0.11 0.75 -0.75 4.49 4.58 2da9A9 SER 3 HB2 -0.03 0.00 0.10 -0.04 3.95 3.99 2da9A9 SER 3 HB3 -0.03 0.03 0.18 -0.04 3.93 4.08 2da9A9 GLY 4 H -0.02 0.08 0.16 -0.55 8.43 8.11 2da9A9 GLY 4 HA2 -0.04 0.05 0.23 -0.51 4.01 3.74 2da9A9 GLY 4 HA3 -0.03 0.23 0.78 -0.51 4.01 4.48 2da9A9 SER 5 H -0.02 0.19 -0.08 -0.55 8.46 8.00 2da9A9 SER 5 HA -0.01 0.10 0.38 -0.75 4.49 4.21 2da9A9 SER 5 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 2da9A9 SER 5 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 2da9A9 SER 6 H -0.01 -0.10 -0.09 -0.55 8.46 7.71 2da9A9 SER 6 HA -0.00 0.18 0.67 -0.75 4.49 4.59 2da9A9 SER 6 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2da9A9 SER 6 HB3 -0.00 -0.07 0.10 -0.04 3.93 3.92 2da9A9 GLY 7 H -0.01 -0.08 0.04 -0.55 8.43 7.83 2da9A9 GLY 7 HA2 -0.02 0.28 0.35 -0.51 4.01 4.11 2da9A9 GLY 7 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 2da9A9 ASP 8 H 0.00 0.27 0.27 -0.55 8.40 8.39 2da9A9 ASP 8 HA 0.05 0.12 0.75 -0.75 4.63 4.80 2da9A9 ASP 8 HB2 -0.07 0.05 -0.24 -0.04 2.71 2.40 2da9A9 ASP 8 HB3 -0.09 -0.01 -0.07 -0.04 2.70 2.49 2da9A9 TYR 9 H 0.18 0.17 0.13 -0.55 8.29 8.22 2da9A9 TYR 9 HA -0.01 0.19 0.69 -0.75 4.56 4.67 2da9A9 TYR 9 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 2da9A9 TYR 9 HB3 -0.01 0.02 -0.07 -0.04 2.98 2.88 2da9A9 TYR 9 HD2 -0.01 -0.07 -0.21 -0.04 7.15 6.82 2da9A9 TYR 9 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 2da9A9 CYS 10 H -0.05 0.44 0.32 -0.55 8.50 8.67 2da9A9 CYS 10 HA 0.04 0.09 1.12 -0.75 4.58 5.08 2da9A9 CYS 10 HB2 0.02 -0.02 0.10 -0.04 2.97 3.03 2da9A9 CYS 10 HB3 0.08 0.18 0.02 -0.04 2.97 3.20 2da9A9 LYS 11 H 0.03 0.25 0.16 -0.55 8.42 8.31 2da9A9 LYS 11 HA -0.02 0.09 0.64 -0.75 4.32 4.27 2da9A9 LYS 11 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.82 2da9A9 LYS 11 HB3 0.01 0.01 0.05 -0.04 1.79 1.83 2da9A9 LYS 11 HG2 -0.02 0.01 -0.40 -0.04 1.46 1.00 2da9A9 LYS 11 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.24 2da9A9 LYS 11 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 2da9A9 LYS 11 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2da9A9 LYS 11 HE2 -0.04 0.02 -0.11 -0.04 2.99 2.82 2da9A9 LYS 11 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 2da9A9 VAL 12 H -0.04 0.54 0.29 -0.55 8.24 8.48 2da9A9 VAL 12 HA -0.02 0.06 0.70 -0.75 4.13 4.12 2da9A9 VAL 12 HB -0.03 0.03 0.33 -0.04 2.12 2.42 2da9A9 VAL 12 HG13 0.03 -0.06 -0.51 -0.04 0.97 0.39 2da9A9 VAL 12 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.71 2da9A9 ILE 13 H -0.01 0.33 0.28 -0.55 8.25 8.30 2da9A9 ILE 13 HA -0.12 0.05 0.74 -0.75 4.18 4.10 2da9A9 ILE 13 HB -0.36 -0.02 0.03 -0.04 1.89 1.50 2da9A9 ILE 13 HG12 -0.12 0.15 0.20 -0.04 1.49 1.68 2da9A9 ILE 13 HG13 -0.20 -0.04 -0.01 -0.04 1.21 0.91 2da9A9 ILE 13 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 2da9A9 ILE 13 HD13 0.02 0.04 0.03 -0.04 0.88 0.94 2da9A9 PHE 14 H 0.07 0.36 0.16 -0.55 8.34 8.38 2da9A9 PHE 14 HA -0.06 0.18 0.91 -0.75 4.62 4.89 2da9A9 PHE 14 HB2 -0.20 0.18 0.28 -0.04 3.15 3.37 2da9A9 PHE 14 HB3 -0.55 0.02 -0.01 -0.04 3.06 2.48 2da9A9 PHE 14 HD2 -0.19 0.12 0.07 -0.04 7.28 7.24 2da9A9 PHE 14 HE2 -0.12 -0.02 -0.01 -0.04 7.38 7.19 2da9A9 PHE 14 HZ -0.11 -0.04 -0.01 -0.04 7.32 7.12 2da9A9 PRO 15 HA 0.18 0.06 0.36 -0.51 4.44 4.53 2da9A9 PRO 15 HB2 0.13 0.04 -0.02 -0.04 2.28 2.39 2da9A9 PRO 15 HB3 0.09 -0.09 0.13 -0.04 2.02 2.12 2da9A9 PRO 15 HG2 0.17 0.02 0.11 -0.04 2.03 2.29 2da9A9 PRO 15 HG3 0.10 0.03 0.10 -0.04 2.03 2.23 2da9A9 PRO 15 HD2 0.31 0.08 0.26 -0.04 3.68 4.29 2da9A9 PRO 15 HD3 0.09 0.22 0.21 -0.04 3.65 4.13 2da9A9 TYR 16 H 0.22 0.68 0.31 -0.55 8.29 8.94 2da9A9 TYR 16 HA 0.13 0.08 0.75 -0.75 4.56 4.77 2da9A9 TYR 16 HB2 -0.02 0.08 -0.20 -0.04 3.06 2.88 2da9A9 TYR 16 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.94 2da9A9 TYR 16 HD2 -0.36 0.09 -0.03 -0.04 7.15 6.81 2da9A9 TYR 16 HE2 -0.11 -0.03 -0.00 -0.04 6.85 6.66 2da9A9 GLU 17 H -0.65 0.17 0.12 -0.55 8.60 7.69 2da9A9 GLU 17 HA -0.13 0.15 0.96 -0.75 4.29 4.51 2da9A9 GLU 17 HB2 -0.10 0.00 -0.06 -0.04 2.09 1.89 2da9A9 GLU 17 HB3 -0.21 -0.03 0.07 -0.04 1.99 1.78 2da9A9 GLU 17 HG2 -0.10 0.14 -0.35 -0.04 2.34 1.99 2da9A9 GLU 17 HG3 -0.06 -0.00 -0.05 -0.04 2.34 2.19 2da9A9 ALA 18 H -0.06 0.13 -0.07 -0.55 8.40 7.86 2da9A9 ALA 18 HA 0.04 -0.05 0.29 -0.75 4.34 3.86 2da9A9 ALA 18 HB3 0.07 0.06 -0.50 -0.04 1.41 1.00 2da9A9 GLN 19 H -0.02 0.10 0.25 -0.55 8.47 8.25 2da9A9 GLN 19 HA -0.04 0.10 0.42 -0.75 4.36 4.09 2da9A9 GLN 19 HB2 -0.03 0.06 0.14 -0.04 2.15 2.28 2da9A9 GLN 19 HB3 0.03 -0.09 0.15 -0.04 2.02 2.08 2da9A9 GLN 19 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 2da9A9 GLN 19 HG3 0.01 -0.02 -0.23 -0.04 2.39 2.11 2da9A9 GLN 19 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2da9A9 GLN 19 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 2da9A9 ASN 20 H 0.04 0.02 -0.02 -0.55 8.53 8.02 2da9A9 ASN 20 HA 0.01 0.26 0.90 -0.75 4.76 5.17 2da9A9 ASN 20 HB2 0.02 -0.12 0.00 -0.04 2.88 2.74 2da9A9 ASN 20 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 2da9A9 ASN 20 HD21 0.01 0.11 -0.12 -0.04 7.03 6.98 2da9A9 ASN 20 HD22 0.01 0.02 -0.12 -0.04 7.74 7.60 2da9A9 ASP 21 H 0.01 0.13 0.11 -0.55 8.40 8.10 2da9A9 ASP 21 HA 0.02 0.12 0.30 -0.75 4.63 4.32 2da9A9 ASP 21 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 2da9A9 ASP 21 HB3 0.01 -0.11 0.16 -0.04 2.70 2.72 2da9A9 ASP 22 H 0.01 -0.04 -0.20 -0.55 8.40 7.63 2da9A9 ASP 22 HA 0.02 0.07 0.38 -0.75 4.63 4.35 2da9A9 ASP 22 HB2 0.01 -0.09 0.07 -0.04 2.71 2.65 2da9A9 ASP 22 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 2da9A9 GLU 23 H 0.06 -0.08 -0.22 -0.55 8.60 7.81 2da9A9 GLU 23 HA 0.15 0.12 0.47 -0.75 4.29 4.28 2da9A9 GLU 23 HB2 0.11 0.02 0.06 -0.04 2.09 2.24 2da9A9 GLU 23 HB3 0.29 0.08 0.11 -0.04 1.99 2.42 2da9A9 GLU 23 HG2 0.14 0.01 0.05 -0.04 2.34 2.51 2da9A9 GLU 23 HG3 0.09 -0.13 0.11 -0.04 2.34 2.37 2da9A9 LEU 24 H 0.24 0.41 0.18 -0.55 8.37 8.65 2da9A9 LEU 24 HA 0.11 0.24 0.83 -0.75 4.35 4.77 2da9A9 LEU 24 HB2 0.17 -0.01 -0.01 -0.04 1.64 1.75 2da9A9 LEU 24 HB3 0.30 -0.01 -0.09 -0.04 1.64 1.79 2da9A9 LEU 24 HG 0.10 0.05 -0.29 -0.04 1.64 1.46 2da9A9 LEU 24 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 2da9A9 LEU 24 HD23 0.16 -0.01 -0.21 -0.04 0.89 0.79 2da9A9 THR 25 H 0.08 0.21 0.10 -0.55 8.28 8.12 2da9A9 THR 25 HA 0.08 0.09 0.83 -0.75 4.39 4.64 2da9A9 THR 25 HB 0.03 0.01 0.16 -0.04 4.32 4.49 2da9A9 THR 25 HG23 0.02 0.03 -0.02 -0.04 1.22 1.20 2da9A9 ILE 26 H 0.13 0.41 0.24 -0.55 8.25 8.48 2da9A9 ILE 26 HA 0.02 0.15 0.90 -0.75 4.18 4.49 2da9A9 ILE 26 HB -0.04 0.04 -0.05 -0.04 1.89 1.79 2da9A9 ILE 26 HG12 0.17 0.02 0.05 -0.04 1.49 1.68 2da9A9 ILE 26 HG13 0.14 -0.02 -0.13 -0.04 1.21 1.16 2da9A9 ILE 26 HG23 -0.09 0.03 -0.33 -0.04 0.93 0.50 2da9A9 ILE 26 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.55 2da9A9 LYS 27 H 0.01 0.19 0.09 -0.55 8.42 8.15 2da9A9 LYS 27 HA 0.06 0.11 0.88 -0.75 4.32 4.62 2da9A9 LYS 27 HB2 0.01 0.01 -0.10 -0.04 1.87 1.75 2da9A9 LYS 27 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 2da9A9 LYS 27 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 2da9A9 LYS 27 HG3 0.03 -0.05 -0.46 -0.04 1.46 0.94 2da9A9 LYS 27 HD2 0.01 0.01 -0.10 -0.04 1.69 1.57 2da9A9 LYS 27 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2da9A9 LYS 27 HE2 0.02 0.02 -0.15 -0.04 2.99 2.83 2da9A9 LYS 27 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 2da9A9 GLU 28 H 0.03 0.08 0.01 -0.55 8.60 8.18 2da9A9 GLU 28 HA -0.01 0.24 0.23 -0.75 4.29 3.99 2da9A9 GLU 28 HB2 -0.01 0.05 -0.02 -0.04 2.09 2.07 2da9A9 GLU 28 HB3 -0.00 -0.08 0.15 -0.04 1.99 2.01 2da9A9 GLU 28 HG2 -0.05 -0.04 -0.25 -0.04 2.34 1.96 2da9A9 GLU 28 HG3 -0.10 0.19 0.13 -0.04 2.34 2.53 2da9A9 GLY 29 H -0.03 0.72 0.42 -0.55 8.43 9.00 2da9A9 GLY 29 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.75 2da9A9 GLY 29 HA3 -0.02 0.16 0.87 -0.51 4.01 4.51 2da9A9 ASP 30 H -0.02 0.18 0.28 -0.55 8.40 8.29 2da9A9 ASP 30 HA -0.02 0.08 0.69 -0.75 4.63 4.62 2da9A9 ASP 30 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 2da9A9 ASP 30 HB3 -0.03 0.02 0.01 -0.04 2.70 2.65 2da9A9 ILE 31 H -0.05 0.16 0.17 -0.55 8.25 7.98 2da9A9 ILE 31 HA -0.08 0.36 0.97 -0.75 4.18 4.67 2da9A9 ILE 31 HB -0.11 -0.01 0.08 -0.04 1.89 1.80 2da9A9 ILE 31 HG12 0.07 0.02 -0.12 -0.04 1.49 1.41 2da9A9 ILE 31 HG13 -0.01 -0.02 -0.20 -0.04 1.21 0.94 2da9A9 ILE 31 HG23 -0.26 -0.01 -0.22 -0.04 0.93 0.41 2da9A9 ILE 31 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2da9A9 VAL 32 H -0.13 0.59 0.37 -0.55 8.24 8.52 2da9A9 VAL 32 HA -0.14 0.20 0.99 -0.75 4.13 4.42 2da9A9 VAL 32 HB -0.09 -0.03 -0.02 -0.04 2.12 1.95 2da9A9 VAL 32 HG13 0.06 0.06 -0.33 -0.04 0.97 0.72 2da9A9 VAL 32 HG23 -0.11 -0.01 -0.36 -0.04 0.95 0.43 2da9A9 THR 33 H -0.13 0.42 0.24 -0.55 8.28 8.26 2da9A9 THR 33 HA -0.12 0.09 0.58 -0.75 4.39 4.19 2da9A9 THR 33 HB -0.03 0.00 0.21 -0.04 4.32 4.46 2da9A9 THR 33 HG23 0.08 0.03 -0.21 -0.04 1.22 1.07 2da9A9 LEU 34 H 0.01 0.68 0.41 -0.55 8.37 8.92 2da9A9 LEU 34 HA 0.03 0.04 0.52 -0.75 4.35 4.18 2da9A9 LEU 34 HB2 -0.09 0.19 0.23 -0.04 1.64 1.92 2da9A9 LEU 34 HB3 -0.10 -0.14 0.17 -0.04 1.64 1.52 2da9A9 LEU 34 HG -0.25 0.07 -0.20 -0.04 1.64 1.22 2da9A9 LEU 34 HD13 -0.20 0.00 -0.13 -0.04 0.93 0.56 2da9A9 LEU 34 HD23 -0.58 -0.02 -0.11 -0.04 0.89 0.14 2da9A9 ILE 35 H 0.01 0.43 0.58 -0.55 8.25 8.73 2da9A9 ILE 35 HA 0.00 0.10 0.59 -0.75 4.18 4.12 2da9A9 ILE 35 HB 0.01 0.01 -0.02 -0.04 1.89 1.85 2da9A9 ILE 35 HG12 0.04 -0.00 0.04 -0.04 1.49 1.52 2da9A9 ILE 35 HG13 0.03 -0.04 -0.22 -0.04 1.21 0.94 2da9A9 ILE 35 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2da9A9 ILE 35 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2da9A9 ASN 36 H -0.03 0.35 0.22 -0.55 8.53 8.52 2da9A9 ASN 36 HA -0.03 0.19 0.63 -0.75 4.76 4.79 2da9A9 ASN 36 HB2 -0.00 -0.10 -0.05 -0.04 2.88 2.68 2da9A9 ASN 36 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 2da9A9 ASN 36 HD21 -0.00 -0.07 0.10 -0.04 7.03 7.01 2da9A9 ASN 36 HD22 -0.00 -0.00 0.06 -0.04 7.74 7.75 2da9A9 LYS 37 H -0.02 0.15 0.10 -0.55 8.42 8.10 2da9A9 LYS 37 HA -0.06 0.04 0.55 -0.75 4.32 4.09 2da9A9 LYS 37 HB2 0.04 -0.00 0.05 -0.04 1.87 1.92 2da9A9 LYS 37 HB3 0.16 0.08 0.10 -0.04 1.79 2.09 2da9A9 LYS 37 HG2 -0.21 -0.03 -0.02 -0.04 1.46 1.16 2da9A9 LYS 37 HG3 -0.06 0.05 -0.01 -0.04 1.46 1.41 2da9A9 LYS 37 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2da9A9 LYS 37 HD3 0.09 0.01 0.00 -0.04 1.68 1.75 2da9A9 LYS 37 HE2 -0.12 -0.04 -0.04 -0.04 2.99 2.75 2da9A9 LYS 37 HE3 -0.07 0.07 -0.06 -0.04 2.99 2.88 2da9A9 ASP 38 H 0.56 0.12 0.21 -0.55 8.40 8.75 2da9A9 ASP 38 HA 0.14 0.10 0.75 -0.75 4.63 4.87 2da9A9 ASP 38 HB2 0.29 -0.05 -0.20 -0.04 2.71 2.70 2da9A9 ASP 38 HB3 0.15 0.11 0.17 -0.04 2.70 3.09 2da9A9 CYS 39 H 0.06 0.04 0.12 -0.55 8.50 8.17 2da9A9 CYS 39 HA 0.05 0.07 0.32 -0.75 4.58 4.27 2da9A9 CYS 39 HB2 0.02 0.00 0.09 -0.04 2.97 3.04 2da9A9 CYS 39 HB3 0.02 -0.05 0.13 -0.04 2.97 3.03 2da9A9 ILE 40 H 0.04 0.10 0.14 -0.55 8.25 7.98 2da9A9 ILE 40 HA 0.05 0.07 0.31 -0.75 4.18 3.86 2da9A9 ILE 40 HB 0.03 -0.04 0.04 -0.04 1.89 1.87 2da9A9 ILE 40 HG12 0.03 0.04 0.07 -0.04 1.49 1.59 2da9A9 ILE 40 HG13 0.03 -0.04 0.14 -0.04 1.21 1.30 2da9A9 ILE 40 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 2da9A9 ILE 40 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 2da9A9 ASP 41 H 0.04 -0.17 -0.97 -0.55 8.40 6.75 2da9A9 ASP 41 HA 0.03 -0.01 0.47 -0.75 4.63 4.38 2da9A9 ASP 41 HB2 0.09 -0.06 0.01 -0.04 2.71 2.71 2da9A9 ASP 41 HB3 0.11 0.06 -0.04 -0.04 2.70 2.79 2da9A9 VAL 42 H -0.01 0.10 0.25 -0.55 8.24 8.02 2da9A9 VAL 42 HA -0.17 0.15 0.73 -0.75 4.13 4.09 2da9A9 VAL 42 HB -0.11 -0.01 0.08 -0.04 2.12 2.04 2da9A9 VAL 42 HG13 -0.23 -0.06 0.06 -0.04 0.97 0.70 2da9A9 VAL 42 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 2da9A9 GLY 43 H -0.60 0.20 0.21 -0.55 8.43 7.70 2da9A9 GLY 43 HA2 -0.51 -0.08 0.38 -0.51 4.01 3.29 2da9A9 GLY 43 HA3 -0.54 0.28 0.92 -0.51 4.01 4.15 2da9A9 TRP 44 H -0.34 0.24 0.10 -0.55 7.97 7.43 2da9A9 TRP 44 HA -0.25 0.24 1.04 -0.75 4.62 4.89 2da9A9 TRP 44 HB2 -0.15 0.04 0.01 -0.04 3.23 3.08 2da9A9 TRP 44 HB3 -0.14 -0.01 0.02 -0.04 3.23 3.07 2da9A9 TRP 44 HD1 -0.12 0.06 -0.27 -0.04 7.22 6.85 2da9A9 TRP 44 HE1 -0.07 0.02 -0.11 -0.04 10.20 10.00 2da9A9 TRP 44 HE3 -0.13 -0.03 -0.13 -0.04 7.59 7.26 2da9A9 TRP 44 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.31 2da9A9 TRP 44 HZ3 -0.09 -0.00 -0.08 -0.04 7.13 6.91 2da9A9 TRP 44 HH2 -0.04 0.00 -0.03 -0.04 7.19 7.08 2da9A9 TRP 45 H -0.03 0.37 0.35 -0.55 7.97 8.11 2da9A9 TRP 45 HA -0.15 0.10 0.53 -0.75 4.62 4.35 2da9A9 TRP 45 HB2 -0.37 -0.02 -0.18 -0.04 3.23 2.62 2da9A9 TRP 45 HB3 -0.35 0.04 -0.07 -0.04 3.23 2.80 2da9A9 TRP 45 HD1 -0.03 -0.08 0.35 -0.04 7.22 7.42 2da9A9 TRP 45 HE1 0.02 -0.02 0.13 -0.04 10.20 10.30 2da9A9 TRP 45 HE3 0.27 0.02 -0.17 -0.04 7.59 7.67 2da9A9 TRP 45 HZ2 0.03 0.03 0.00 -0.04 7.44 7.46 2da9A9 TRP 45 HZ3 0.10 0.03 -0.19 -0.04 7.13 7.03 2da9A9 TRP 45 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.15 2da9A9 GLU 46 H -0.02 0.44 0.20 -0.55 8.60 8.67 2da9A9 GLU 46 HA -0.18 0.35 1.02 -0.75 4.29 4.72 2da9A9 GLU 46 HB2 -0.02 -0.03 -0.08 -0.04 2.09 1.92 2da9A9 GLU 46 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 2da9A9 GLU 46 HG2 0.02 0.03 -0.26 -0.04 2.34 2.09 2da9A9 GLU 46 HG3 -0.00 -0.06 -0.54 -0.04 2.34 1.70 2da9A9 GLY 47 H 0.17 0.63 0.30 -0.55 8.43 8.98 2da9A9 GLY 47 HA2 0.11 -0.00 1.08 -0.51 4.01 4.69 2da9A9 GLY 47 HA3 0.38 0.02 0.15 -0.51 4.01 4.05 2da9A9 GLU 48 H 0.06 0.72 0.30 -0.55 8.60 9.13 2da9A9 GLU 48 HA 0.06 0.40 0.99 -0.75 4.29 4.98 2da9A9 GLU 48 HB2 0.03 0.02 -0.01 -0.04 2.09 2.08 2da9A9 GLU 48 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2da9A9 GLU 48 HG2 0.02 -0.18 -0.26 -0.04 2.34 1.88 2da9A9 GLU 48 HG3 0.03 0.01 -0.38 -0.04 2.34 1.96 2da9A9 LEU 49 H 0.04 0.89 0.31 -0.55 8.37 9.07 2da9A9 LEU 49 HA -0.02 0.06 0.89 -0.75 4.35 4.54 2da9A9 LEU 49 HB2 -0.01 -0.01 -0.13 -0.04 1.64 1.45 2da9A9 LEU 49 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 2da9A9 LEU 49 HG -0.00 -0.01 -0.22 -0.04 1.64 1.37 2da9A9 LEU 49 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2da9A9 LEU 49 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2da9A9 ASN 50 H -0.01 0.18 0.16 -0.55 8.53 8.32 2da9A9 ASN 50 HA 0.00 0.03 0.35 -0.75 4.76 4.39 2da9A9 ASN 50 HB2 0.01 0.25 -0.16 -0.04 2.88 2.95 2da9A9 ASN 50 HB3 0.01 0.02 0.25 -0.04 2.79 3.02 2da9A9 ASN 50 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2da9A9 ASN 50 HD22 0.00 -0.00 0.07 -0.04 7.74 7.77 2da9A9 GLY 51 H 0.01 -0.01 -0.25 -0.55 8.43 7.64 2da9A9 GLY 51 HA2 0.01 -0.02 0.21 -0.51 4.01 3.71 2da9A9 GLY 51 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 2da9A9 ARG 52 H 0.02 -0.02 -0.35 -0.55 8.46 7.56 2da9A9 ARG 52 HA 0.03 0.12 0.78 -0.75 4.34 4.52 2da9A9 ARG 52 HB2 0.03 0.13 0.11 -0.04 1.90 2.13 2da9A9 ARG 52 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 2da9A9 ARG 52 HG2 0.02 0.06 -0.05 -0.04 1.67 1.66 2da9A9 ARG 52 HG3 0.02 0.10 -0.54 -0.04 1.67 1.21 2da9A9 ARG 52 HD2 0.03 0.00 -0.00 -0.04 3.22 3.20 2da9A9 ARG 52 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2da9A9 ARG 53 H 0.03 0.20 0.11 -0.55 8.46 8.25 2da9A9 ARG 53 HA 0.07 0.37 1.07 -0.75 4.34 5.10 2da9A9 ARG 53 HB2 0.04 0.00 -0.12 -0.04 1.90 1.77 2da9A9 ARG 53 HB3 0.03 -0.06 -0.09 -0.04 1.80 1.64 2da9A9 ARG 53 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 2da9A9 ARG 53 HG3 0.03 0.04 0.14 -0.04 1.67 1.84 2da9A9 ARG 53 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 2da9A9 ARG 53 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2da9A9 GLY 54 H 0.12 0.57 0.37 -0.55 8.43 8.94 2da9A9 GLY 54 HA2 0.05 0.06 0.73 -0.51 4.01 4.35 2da9A9 GLY 54 HA3 0.10 0.29 0.30 -0.51 4.01 4.19 2da9A9 VAL 55 H 0.06 0.20 0.03 -0.55 8.24 7.98 2da9A9 VAL 55 HA -0.08 0.23 0.72 -0.75 4.13 4.26 2da9A9 VAL 55 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 2da9A9 VAL 55 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 2da9A9 VAL 55 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.86 2da9A9 PHE 56 H -0.23 0.57 0.45 -0.55 8.34 8.58 2da9A9 PHE 56 HA -0.08 0.10 0.61 -0.75 4.62 4.49 2da9A9 PHE 56 HB2 -0.15 0.05 -0.02 -0.04 3.15 2.99 2da9A9 PHE 56 HB3 0.05 0.09 -0.22 -0.04 3.06 2.93 2da9A9 PHE 56 HD2 0.05 0.04 -0.62 -0.04 7.28 6.72 2da9A9 PHE 56 HE2 0.25 -0.06 -0.26 -0.04 7.38 7.28 2da9A9 PHE 56 HZ 0.16 -0.01 -0.28 -0.04 7.32 7.16 2da9A9 PRO 57 HA -0.64 0.35 0.68 -0.51 4.44 4.32 2da9A9 PRO 57 HB2 -0.36 -0.10 0.11 -0.04 2.28 1.90 2da9A9 PRO 57 HB3 -0.79 0.06 0.16 -0.04 2.02 1.41 2da9A9 PRO 57 HG2 -1.14 0.02 0.13 -0.04 2.03 1.01 2da9A9 PRO 57 HG3 -1.61 0.07 0.10 -0.04 2.03 0.56 2da9A9 PRO 57 HD2 -0.79 0.16 0.18 -0.04 3.68 3.18 2da9A9 PRO 57 HD3 -0.80 0.12 0.17 -0.04 3.65 3.10 2da9A9 ASP 58 H -0.33 0.33 -0.07 -0.55 8.40 7.78 2da9A9 ASP 58 HA 0.39 0.04 0.15 -0.75 4.63 4.47 2da9A9 ASP 58 HB2 -1.38 0.05 -0.13 -0.04 2.71 1.21 2da9A9 ASP 58 HB3 -0.75 -0.18 -0.03 -0.04 2.70 1.68 2da9A9 ASN 59 H -0.23 0.05 -0.18 -0.55 8.53 7.62 2da9A9 ASN 59 HA -0.03 0.04 0.32 -0.75 4.76 4.33 2da9A9 ASN 59 HB2 -0.15 -0.05 0.10 -0.04 2.88 2.73 2da9A9 ASN 59 HB3 0.02 0.01 -0.01 -0.04 2.79 2.77 2da9A9 ASN 59 HD21 -0.10 -0.05 0.03 -0.04 7.03 6.87 2da9A9 ASN 59 HD22 -0.07 0.00 0.01 -0.04 7.74 7.64 2da9A9 PHE 60 H 0.30 0.16 -0.40 -0.55 8.34 7.85 2da9A9 PHE 60 HA 0.13 -0.04 0.39 -0.75 4.62 4.34 2da9A9 PHE 60 HB2 -0.09 0.23 0.10 -0.04 3.15 3.35 2da9A9 PHE 60 HB3 0.04 0.07 -0.08 -0.04 3.06 3.05 2da9A9 PHE 60 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.98 2da9A9 PHE 60 HE2 0.01 0.10 0.05 -0.04 7.38 7.50 2da9A9 PHE 60 HZ 0.02 -0.04 0.02 -0.04 7.32 7.29 2da9A9 VAL 61 H 0.19 0.34 -0.15 -0.55 8.24 8.07 2da9A9 VAL 61 HA 0.08 -0.02 0.91 -0.75 4.13 4.35 2da9A9 VAL 61 HB 0.03 -0.07 -0.04 -0.04 2.12 2.00 2da9A9 VAL 61 HG13 -0.31 -0.01 -0.23 -0.04 0.97 0.37 2da9A9 VAL 61 HG23 0.40 0.00 -0.21 -0.04 0.95 1.11 2da9A9 LYS 62 H 0.09 0.32 0.19 -0.55 8.42 8.47 2da9A9 LYS 62 HA 0.20 0.14 0.72 -0.75 4.32 4.63 2da9A9 LYS 62 HB2 0.05 0.01 0.00 -0.04 1.87 1.90 2da9A9 LYS 62 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 2da9A9 LYS 62 HG2 0.09 0.34 -0.37 -0.04 1.46 1.48 2da9A9 LYS 62 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.34 2da9A9 LYS 62 HD2 0.08 -0.06 0.07 -0.04 1.69 1.74 2da9A9 LYS 62 HD3 0.10 0.03 0.11 -0.04 1.68 1.88 2da9A9 LYS 62 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 2da9A9 LYS 62 HE3 0.05 -0.06 0.02 -0.04 2.99 2.96 2da9A9 LEU 63 H 0.16 0.18 0.16 -0.55 8.37 8.32 2da9A9 LEU 63 HA 0.06 0.16 0.78 -0.75 4.35 4.59 2da9A9 LEU 63 HB2 0.12 0.05 0.19 -0.04 1.64 1.97 2da9A9 LEU 63 HB3 0.04 -0.20 0.06 -0.04 1.64 1.50 2da9A9 LEU 63 HG 0.01 0.03 0.00 -0.04 1.64 1.64 2da9A9 LEU 63 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 2da9A9 LEU 63 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 2da9A9 LEU 64 H 0.04 0.44 0.31 -0.55 8.37 8.62 2da9A9 LEU 64 HA 0.03 0.18 0.66 -0.75 4.35 4.47 2da9A9 LEU 64 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 2da9A9 LEU 64 HB3 0.04 0.01 0.17 -0.04 1.64 1.83 2da9A9 LEU 64 HG 0.05 -0.10 0.05 -0.04 1.64 1.60 2da9A9 LEU 64 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 2da9A9 LEU 64 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 2da9A9 SER 65 H 0.03 -0.08 -0.50 -0.55 8.46 7.36 2da9A9 SER 65 HA 0.00 0.20 0.76 -0.75 4.49 4.71 2da9A9 SER 65 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.88 2da9A9 SER 65 HB3 0.01 -0.10 0.06 -0.04 3.93 3.85 2da9A9 GLY 66 H 0.03 -0.06 -0.02 -0.55 8.43 7.84 2da9A9 GLY 66 HA2 0.03 0.01 0.36 -0.51 4.01 3.91 2da9A9 GLY 66 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2da9A9 PRO 67 HA 0.02 0.07 0.38 -0.51 4.44 4.40 2da9A9 PRO 67 HB2 0.03 0.13 -0.03 -0.04 2.28 2.37 2da9A9 PRO 67 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 2da9A9 PRO 67 HG2 0.04 0.05 -0.01 -0.04 2.03 2.07 2da9A9 PRO 67 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 2da9A9 PRO 67 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 2da9A9 PRO 67 HD3 0.04 0.00 0.13 -0.04 3.65 3.78 2da9A9 SER 68 H 0.01 0.08 0.15 -0.55 8.46 8.15 2da9A9 SER 68 HA 0.01 0.14 0.69 -0.75 4.49 4.58 2da9A9 SER 68 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2da9A9 SER 68 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2da9A9 SER 69 H 0.01 0.13 0.16 -0.55 8.46 8.22 2da9A9 SER 69 HA 0.02 0.11 0.64 -0.75 4.49 4.49 2da9A9 SER 69 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2da9A9 SER 69 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2da9A9 GLY 70 H 0.01 0.13 0.06 -0.55 8.43 8.09 2da9A9 GLY 70 HA2 0.01 0.04 0.15 -0.51 4.01 3.70 2da9A9 GLY 70 HA3 0.01 0.26 0.70 -0.51 4.01 4.47