============================================================================= 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 -5.998 3.786 -99.200 -91.000 PHE 14 1.000 10.096 11.104 -4.854 -99.200 -91.000 TYR 16 0.840 0.380 11.506 1.213 -99.200 -91.000 TRP 44 1.040 -5.319 7.616 -6.561 -99.200 -91.000 TRP6 44 1.020 -4.811 9.384 -5.084 -99.200 -91.000 TRP 45 1.040 -1.025 0.564 -5.704 -99.200 -91.000 TRP6 45 1.020 1.183 0.557 -6.535 -99.200 -91.000 PHE 56 1.000 0.750 3.559 -0.247 -99.200 -91.000 PHE 60 1.000 4.048 11.926 -2.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da9A8 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2da9A8 GLY 1 HA3 -0.01 -0.13 0.18 -0.51 4.01 3.54 2da9A8 SER 2 H -0.01 0.04 -0.02 -0.55 8.46 7.93 2da9A8 SER 2 HA -0.01 0.19 0.68 -0.75 4.49 4.60 2da9A8 SER 2 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.88 2da9A8 SER 2 HB3 -0.01 -0.13 -0.39 -0.04 3.93 3.36 2da9A8 SER 3 H -0.01 0.14 0.09 -0.55 8.46 8.15 2da9A8 SER 3 HA -0.00 0.09 0.31 -0.75 4.49 4.14 2da9A8 SER 3 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 2da9A8 SER 3 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.86 2da9A8 GLY 4 H -0.00 -0.12 -0.44 -0.55 8.43 7.32 2da9A8 GLY 4 HA2 -0.00 0.20 0.52 -0.51 4.01 4.21 2da9A8 GLY 4 HA3 -0.00 0.01 0.24 -0.51 4.01 3.75 2da9A8 SER 5 H -0.01 0.06 0.02 -0.55 8.46 7.98 2da9A8 SER 5 HA -0.00 0.19 0.96 -0.75 4.49 4.89 2da9A8 SER 5 HB2 -0.00 0.03 -0.03 -0.04 3.95 3.91 2da9A8 SER 5 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.87 2da9A8 SER 6 H -0.01 0.21 0.06 -0.55 8.46 8.18 2da9A8 SER 6 HA -0.01 0.09 0.51 -0.75 4.49 4.32 2da9A8 SER 6 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 2da9A8 SER 6 HB3 -0.03 0.05 -0.07 -0.04 3.93 3.83 2da9A8 GLY 7 H 0.00 0.07 0.06 -0.55 8.43 8.02 2da9A8 GLY 7 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 2da9A8 GLY 7 HA3 0.04 0.03 0.26 -0.51 4.01 3.83 2da9A8 ASP 8 H 0.03 0.24 0.05 -0.55 8.40 8.17 2da9A8 ASP 8 HA 0.04 0.23 0.96 -0.75 4.63 5.10 2da9A8 ASP 8 HB2 -0.09 -0.03 0.10 -0.04 2.71 2.64 2da9A8 ASP 8 HB3 -0.08 0.04 -0.04 -0.04 2.70 2.57 2da9A8 TYR 9 H 0.19 0.23 0.13 -0.55 8.29 8.29 2da9A8 TYR 9 HA -0.02 0.10 0.63 -0.75 4.56 4.52 2da9A8 TYR 9 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 2da9A8 TYR 9 HB3 -0.01 -0.01 -0.11 -0.04 2.98 2.81 2da9A8 TYR 9 HD2 -0.01 -0.06 -0.26 -0.04 7.15 6.78 2da9A8 TYR 9 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 2da9A8 CYS 10 H -0.07 0.31 0.19 -0.55 8.50 8.38 2da9A8 CYS 10 HA 0.04 0.15 1.07 -0.75 4.58 5.10 2da9A8 CYS 10 HB2 0.01 -0.00 0.11 -0.04 2.97 3.04 2da9A8 CYS 10 HB3 0.08 0.05 -0.02 -0.04 2.97 3.04 2da9A8 LYS 11 H 0.02 0.25 0.18 -0.55 8.42 8.32 2da9A8 LYS 11 HA -0.02 0.06 0.60 -0.75 4.32 4.20 2da9A8 LYS 11 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.83 2da9A8 LYS 11 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 2da9A8 LYS 11 HG2 -0.03 0.07 -0.45 -0.04 1.46 1.01 2da9A8 LYS 11 HG3 -0.01 -0.04 -0.13 -0.04 1.46 1.23 2da9A8 LYS 11 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 2da9A8 LYS 11 HD3 -0.03 -0.00 -0.12 -0.04 1.68 1.49 2da9A8 LYS 11 HE2 -0.04 0.04 -0.12 -0.04 2.99 2.84 2da9A8 LYS 11 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.85 2da9A8 VAL 12 H -0.04 0.40 0.20 -0.55 8.24 8.24 2da9A8 VAL 12 HA -0.02 0.11 0.74 -0.75 4.13 4.21 2da9A8 VAL 12 HB -0.03 -0.06 0.35 -0.04 2.12 2.34 2da9A8 VAL 12 HG13 0.06 -0.03 -0.34 -0.04 0.97 0.61 2da9A8 VAL 12 HG23 -0.12 -0.01 0.01 -0.04 0.95 0.79 2da9A8 ILE 13 H -0.06 0.30 0.26 -0.55 8.25 8.20 2da9A8 ILE 13 HA -0.16 0.07 0.72 -0.75 4.18 4.05 2da9A8 ILE 13 HB -0.54 -0.02 -0.01 -0.04 1.89 1.28 2da9A8 ILE 13 HG12 -0.51 0.03 -0.02 -0.04 1.49 0.95 2da9A8 ILE 13 HG13 -0.59 -0.01 -0.10 -0.04 1.21 0.47 2da9A8 ILE 13 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.58 2da9A8 ILE 13 HD13 -0.04 0.04 -0.19 -0.04 0.88 0.65 2da9A8 PHE 14 H 0.01 0.34 0.13 -0.55 8.34 8.26 2da9A8 PHE 14 HA 0.00 0.19 0.91 -0.75 4.62 4.97 2da9A8 PHE 14 HB2 -0.17 -0.01 0.18 -0.04 3.15 3.11 2da9A8 PHE 14 HB3 -0.27 0.04 -0.02 -0.04 3.06 2.76 2da9A8 PHE 14 HD2 -0.14 0.12 0.06 -0.04 7.28 7.27 2da9A8 PHE 14 HE2 -0.09 -0.00 -0.02 -0.04 7.38 7.23 2da9A8 PHE 14 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.13 2da9A8 PRO 15 HA 0.18 0.11 0.36 -0.51 4.44 4.59 2da9A8 PRO 15 HB2 0.12 0.02 -0.02 -0.04 2.28 2.36 2da9A8 PRO 15 HB3 0.10 -0.08 0.09 -0.04 2.02 2.10 2da9A8 PRO 15 HG2 0.17 0.01 0.13 -0.04 2.03 2.31 2da9A8 PRO 15 HG3 0.11 0.02 0.09 -0.04 2.03 2.22 2da9A8 PRO 15 HD2 0.30 0.07 0.24 -0.04 3.68 4.24 2da9A8 PRO 15 HD3 0.15 0.21 0.17 -0.04 3.65 4.13 2da9A8 TYR 16 H 0.22 0.69 0.35 -0.55 8.29 9.01 2da9A8 TYR 16 HA 0.01 0.12 0.91 -0.75 4.56 4.85 2da9A8 TYR 16 HB2 -0.62 0.04 -0.07 -0.04 3.06 2.36 2da9A8 TYR 16 HB3 -0.08 0.02 0.12 -0.04 2.98 3.00 2da9A8 TYR 16 HD2 -0.52 -0.00 -0.04 -0.04 7.15 6.55 2da9A8 TYR 16 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.75 2da9A8 GLU 17 H -0.63 0.18 0.09 -0.55 8.60 7.69 2da9A8 GLU 17 HA -0.20 0.13 0.93 -0.75 4.29 4.41 2da9A8 GLU 17 HB2 -0.21 -0.03 0.09 -0.04 2.09 1.90 2da9A8 GLU 17 HB3 -0.16 0.07 -0.10 -0.04 1.99 1.75 2da9A8 GLU 17 HG2 -0.06 0.03 -0.06 -0.04 2.34 2.20 2da9A8 GLU 17 HG3 -0.06 0.01 -0.27 -0.04 2.34 1.97 2da9A8 ALA 18 H -0.11 0.14 -0.08 -0.55 8.40 7.81 2da9A8 ALA 18 HA 0.05 -0.07 0.27 -0.75 4.34 3.84 2da9A8 ALA 18 HB3 0.12 0.09 -0.48 -0.04 1.41 1.09 2da9A8 GLN 19 H -0.02 0.08 0.23 -0.55 8.47 8.22 2da9A8 GLN 19 HA -0.05 0.09 0.38 -0.75 4.36 4.03 2da9A8 GLN 19 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.15 2da9A8 GLN 19 HB3 -0.01 0.05 0.16 -0.04 2.02 2.17 2da9A8 GLN 19 HG2 0.09 -0.02 0.16 -0.04 2.40 2.59 2da9A8 GLN 19 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 2da9A8 GLN 19 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 2da9A8 GLN 19 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 2da9A8 ASN 20 H 0.04 0.02 -0.11 -0.55 8.53 7.93 2da9A8 ASN 20 HA 0.01 0.27 0.81 -0.75 4.76 5.10 2da9A8 ASN 20 HB2 0.01 -0.06 -0.00 -0.04 2.88 2.79 2da9A8 ASN 20 HB3 0.01 -0.10 0.10 -0.04 2.79 2.75 2da9A8 ASN 20 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 2da9A8 ASN 20 HD22 -0.00 -0.06 0.06 -0.04 7.74 7.70 2da9A8 ASP 21 H 0.01 0.12 0.11 -0.55 8.40 8.09 2da9A8 ASP 21 HA 0.02 0.14 0.34 -0.75 4.63 4.38 2da9A8 ASP 21 HB2 0.01 0.08 0.02 -0.04 2.71 2.79 2da9A8 ASP 21 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 2da9A8 ASP 22 H 0.01 -0.01 -0.08 -0.55 8.40 7.77 2da9A8 ASP 22 HA 0.01 0.07 0.38 -0.75 4.63 4.34 2da9A8 ASP 22 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.62 2da9A8 ASP 22 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2da9A8 GLU 23 H 0.06 -0.07 -0.40 -0.55 8.60 7.63 2da9A8 GLU 23 HA 0.13 0.05 0.56 -0.75 4.29 4.27 2da9A8 GLU 23 HB2 0.14 -0.01 0.06 -0.04 2.09 2.25 2da9A8 GLU 23 HB3 0.37 0.09 0.09 -0.04 1.99 2.50 2da9A8 GLU 23 HG2 0.26 -0.00 0.06 -0.04 2.34 2.61 2da9A8 GLU 23 HG3 0.12 0.01 0.00 -0.04 2.34 2.43 2da9A8 LEU 24 H 0.22 0.52 0.21 -0.55 8.37 8.77 2da9A8 LEU 24 HA 0.12 0.21 0.80 -0.75 4.35 4.73 2da9A8 LEU 24 HB2 0.16 -0.04 -0.08 -0.04 1.64 1.64 2da9A8 LEU 24 HB3 0.26 0.03 -0.17 -0.04 1.64 1.72 2da9A8 LEU 24 HG 0.10 0.10 -0.36 -0.04 1.64 1.43 2da9A8 LEU 24 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.87 2da9A8 LEU 24 HD23 0.11 -0.01 -0.26 -0.04 0.89 0.69 2da9A8 THR 25 H 0.09 0.19 0.11 -0.55 8.28 8.12 2da9A8 THR 25 HA 0.14 0.07 0.82 -0.75 4.39 4.67 2da9A8 THR 25 HB 0.04 0.01 0.12 -0.04 4.32 4.44 2da9A8 THR 25 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 2da9A8 ILE 26 H 0.17 0.51 0.27 -0.55 8.25 8.65 2da9A8 ILE 26 HA 0.02 0.12 0.90 -0.75 4.18 4.46 2da9A8 ILE 26 HB -0.03 0.08 -0.02 -0.04 1.89 1.88 2da9A8 ILE 26 HG12 0.20 0.01 0.09 -0.04 1.49 1.74 2da9A8 ILE 26 HG13 0.17 -0.10 0.12 -0.04 1.21 1.36 2da9A8 ILE 26 HG23 -0.13 0.04 -0.32 -0.04 0.93 0.48 2da9A8 ILE 26 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 2da9A8 LYS 27 H 0.02 0.13 0.07 -0.55 8.42 8.09 2da9A8 LYS 27 HA 0.06 0.15 0.84 -0.75 4.32 4.62 2da9A8 LYS 27 HB2 0.01 0.01 -0.06 -0.04 1.87 1.79 2da9A8 LYS 27 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 2da9A8 LYS 27 HG2 0.02 0.02 -0.06 -0.04 1.46 1.39 2da9A8 LYS 27 HG3 0.03 0.03 -0.09 -0.04 1.46 1.39 2da9A8 LYS 27 HD2 0.03 -0.08 -0.58 -0.04 1.69 1.02 2da9A8 LYS 27 HD3 0.02 0.02 -0.15 -0.04 1.68 1.53 2da9A8 LYS 27 HE2 0.01 0.02 -0.14 -0.04 2.99 2.84 2da9A8 LYS 27 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 2da9A8 GLU 28 H 0.04 0.10 0.06 -0.55 8.60 8.25 2da9A8 GLU 28 HA 0.01 0.22 0.40 -0.75 4.29 4.16 2da9A8 GLU 28 HB2 0.02 -0.07 0.16 -0.04 2.09 2.16 2da9A8 GLU 28 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 2da9A8 GLU 28 HG2 -0.00 0.34 -0.07 -0.04 2.34 2.56 2da9A8 GLU 28 HG3 0.07 -0.11 -0.13 -0.04 2.34 2.13 2da9A8 GLY 29 H -0.02 0.54 0.31 -0.55 8.43 8.72 2da9A8 GLY 29 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2da9A8 GLY 29 HA3 -0.01 0.15 0.81 -0.51 4.01 4.45 2da9A8 ASP 30 H -0.02 0.22 0.19 -0.55 8.40 8.24 2da9A8 ASP 30 HA -0.02 0.11 0.79 -0.75 4.63 4.76 2da9A8 ASP 30 HB2 -0.02 0.04 0.03 -0.04 2.71 2.71 2da9A8 ASP 30 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.63 2da9A8 ILE 31 H -0.04 0.16 0.14 -0.55 8.25 7.96 2da9A8 ILE 31 HA -0.07 0.29 0.89 -0.75 4.18 4.53 2da9A8 ILE 31 HB -0.07 -0.00 0.07 -0.04 1.89 1.85 2da9A8 ILE 31 HG12 0.08 0.03 -0.13 -0.04 1.49 1.42 2da9A8 ILE 31 HG13 0.00 -0.06 -0.17 -0.04 1.21 0.94 2da9A8 ILE 31 HG23 -0.16 0.00 -0.24 -0.04 0.93 0.49 2da9A8 ILE 31 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2da9A8 VAL 32 H -0.14 0.72 0.36 -0.55 8.24 8.63 2da9A8 VAL 32 HA -0.16 0.20 0.97 -0.75 4.13 4.39 2da9A8 VAL 32 HB -0.22 -0.00 0.03 -0.04 2.12 1.88 2da9A8 VAL 32 HG13 0.01 0.01 -0.27 -0.04 0.97 0.69 2da9A8 VAL 32 HG23 -0.19 0.03 -0.25 -0.04 0.95 0.51 2da9A8 THR 33 H -0.19 0.33 0.21 -0.55 8.28 8.08 2da9A8 THR 33 HA -0.27 0.08 0.49 -0.75 4.39 3.94 2da9A8 THR 33 HB -0.08 -0.03 0.23 -0.04 4.32 4.40 2da9A8 THR 33 HG23 0.04 0.00 -0.15 -0.04 1.22 1.07 2da9A8 LEU 34 H -0.03 0.77 0.41 -0.55 8.37 8.96 2da9A8 LEU 34 HA 0.03 0.08 0.48 -0.75 4.35 4.19 2da9A8 LEU 34 HB2 -0.10 0.22 0.20 -0.04 1.64 1.92 2da9A8 LEU 34 HB3 -0.11 -0.18 0.17 -0.04 1.64 1.48 2da9A8 LEU 34 HG -0.26 0.01 -0.21 -0.04 1.64 1.14 2da9A8 LEU 34 HD13 -0.22 0.03 -0.09 -0.04 0.93 0.61 2da9A8 LEU 34 HD23 -0.59 -0.03 -0.09 -0.04 0.89 0.14 2da9A8 ILE 35 H 0.02 0.34 0.43 -0.55 8.25 8.49 2da9A8 ILE 35 HA -0.00 0.05 0.55 -0.75 4.18 4.02 2da9A8 ILE 35 HB 0.02 -0.04 -0.02 -0.04 1.89 1.80 2da9A8 ILE 35 HG12 0.03 0.05 0.08 -0.04 1.49 1.62 2da9A8 ILE 35 HG13 0.03 0.02 -0.19 -0.04 1.21 1.03 2da9A8 ILE 35 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 2da9A8 ILE 35 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 2da9A8 ASN 36 H -0.02 0.25 0.12 -0.55 8.53 8.34 2da9A8 ASN 36 HA -0.04 0.14 0.79 -0.75 4.76 4.90 2da9A8 ASN 36 HB2 -0.00 -0.07 -0.00 -0.04 2.88 2.76 2da9A8 ASN 36 HB3 0.00 0.12 0.01 -0.04 2.79 2.87 2da9A8 ASN 36 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 2da9A8 ASN 36 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 2da9A8 LYS 37 H -0.03 0.12 0.11 -0.55 8.42 8.06 2da9A8 LYS 37 HA -0.12 0.04 0.50 -0.75 4.32 3.99 2da9A8 LYS 37 HB2 0.03 0.00 0.06 -0.04 1.87 1.92 2da9A8 LYS 37 HB3 0.14 0.10 0.11 -0.04 1.79 2.09 2da9A8 LYS 37 HG2 -0.26 -0.01 -0.00 -0.04 1.46 1.15 2da9A8 LYS 37 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 2da9A8 LYS 37 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2da9A8 LYS 37 HD3 0.08 0.04 0.01 -0.04 1.68 1.78 2da9A8 LYS 37 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2da9A8 LYS 37 HE3 -0.23 -0.02 -0.02 -0.04 2.99 2.68 2da9A8 ASP 38 H 0.55 0.12 0.22 -0.55 8.40 8.74 2da9A8 ASP 38 HA 0.15 0.08 0.71 -0.75 4.63 4.82 2da9A8 ASP 38 HB2 0.29 -0.11 -0.22 -0.04 2.71 2.63 2da9A8 ASP 38 HB3 0.21 0.10 0.22 -0.04 2.70 3.19 2da9A8 CYS 39 H 0.07 0.04 0.12 -0.55 8.50 8.18 2da9A8 CYS 39 HA 0.05 0.07 0.32 -0.75 4.58 4.28 2da9A8 CYS 39 HB2 0.04 -0.00 0.08 -0.04 2.97 3.05 2da9A8 CYS 39 HB3 0.03 -0.04 0.13 -0.04 2.97 3.05 2da9A8 ILE 40 H 0.04 0.10 0.14 -0.55 8.25 7.99 2da9A8 ILE 40 HA 0.06 0.08 0.31 -0.75 4.18 3.87 2da9A8 ILE 40 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 2da9A8 ILE 40 HG12 0.03 0.02 0.05 -0.04 1.49 1.55 2da9A8 ILE 40 HG13 0.04 0.04 0.11 -0.04 1.21 1.36 2da9A8 ILE 40 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 2da9A8 ILE 40 HD13 0.02 -0.01 0.08 -0.04 0.88 0.93 2da9A8 ASP 41 H 0.05 -0.17 -0.95 -0.55 8.40 6.79 2da9A8 ASP 41 HA 0.04 -0.01 0.48 -0.75 4.63 4.38 2da9A8 ASP 41 HB2 0.10 -0.06 0.01 -0.04 2.71 2.72 2da9A8 ASP 41 HB3 0.12 0.06 -0.04 -0.04 2.70 2.80 2da9A8 VAL 42 H -0.01 0.09 0.24 -0.55 8.24 8.01 2da9A8 VAL 42 HA -0.16 0.16 0.72 -0.75 4.13 4.10 2da9A8 VAL 42 HB -0.10 -0.02 0.10 -0.04 2.12 2.06 2da9A8 VAL 42 HG13 -0.24 -0.06 0.04 -0.04 0.97 0.67 2da9A8 VAL 42 HG23 -0.00 0.05 0.04 -0.04 0.95 1.00 2da9A8 GLY 43 H -0.60 0.20 0.20 -0.55 8.43 7.68 2da9A8 GLY 43 HA2 -0.55 -0.05 0.38 -0.51 4.01 3.28 2da9A8 GLY 43 HA3 -0.61 0.27 0.92 -0.51 4.01 4.07 2da9A8 TRP 44 H -0.34 0.25 0.07 -0.55 7.97 7.40 2da9A8 TRP 44 HA -0.26 0.22 0.98 -0.75 4.62 4.81 2da9A8 TRP 44 HB2 -0.14 0.03 -0.01 -0.04 3.23 3.08 2da9A8 TRP 44 HB3 -0.14 -0.01 0.01 -0.04 3.23 3.06 2da9A8 TRP 44 HD1 -0.10 0.06 -0.25 -0.04 7.22 6.89 2da9A8 TRP 44 HE1 -0.06 0.02 -0.11 -0.04 10.20 10.01 2da9A8 TRP 44 HE3 -0.13 -0.03 -0.15 -0.04 7.59 7.24 2da9A8 TRP 44 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.33 2da9A8 TRP 44 HZ3 -0.07 -0.00 -0.07 -0.04 7.13 6.94 2da9A8 TRP 44 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 2da9A8 TRP 45 H -0.07 0.37 0.32 -0.55 7.97 8.05 2da9A8 TRP 45 HA -0.16 0.09 0.58 -0.75 4.62 4.37 2da9A8 TRP 45 HB2 -0.46 0.01 -0.17 -0.04 3.23 2.56 2da9A8 TRP 45 HB3 -0.37 0.07 -0.06 -0.04 3.23 2.83 2da9A8 TRP 45 HD1 -0.03 -0.08 0.39 -0.04 7.22 7.45 2da9A8 TRP 45 HE1 0.01 0.00 0.13 -0.04 10.20 10.30 2da9A8 TRP 45 HE3 0.23 0.02 -0.17 -0.04 7.59 7.63 2da9A8 TRP 45 HZ2 0.02 0.02 0.00 -0.04 7.44 7.45 2da9A8 TRP 45 HZ3 0.09 0.04 -0.15 -0.04 7.13 7.07 2da9A8 TRP 45 HH2 0.04 0.01 -0.04 -0.04 7.19 7.16 2da9A8 GLU 46 H -0.02 0.40 0.22 -0.55 8.60 8.66 2da9A8 GLU 46 HA -0.13 0.29 1.07 -0.75 4.29 4.76 2da9A8 GLU 46 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 2da9A8 GLU 46 HB3 0.00 -0.10 0.08 -0.04 1.99 1.92 2da9A8 GLU 46 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 2da9A8 GLU 46 HG3 0.01 0.01 -0.31 -0.04 2.34 2.00 2da9A8 GLY 47 H 0.19 0.53 0.31 -0.55 8.43 8.92 2da9A8 GLY 47 HA2 0.11 -0.05 0.82 -0.51 4.01 4.38 2da9A8 GLY 47 HA3 0.34 0.05 0.15 -0.51 4.01 4.04 2da9A8 GLU 48 H 0.04 0.44 0.24 -0.55 8.60 8.77 2da9A8 GLU 48 HA 0.04 0.53 1.16 -0.75 4.29 5.27 2da9A8 GLU 48 HB2 0.02 -0.00 0.03 -0.04 2.09 2.10 2da9A8 GLU 48 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.01 2da9A8 GLU 48 HG2 0.01 -0.19 -0.07 -0.04 2.34 2.05 2da9A8 GLU 48 HG3 0.02 0.14 -0.11 -0.04 2.34 2.35 2da9A8 LEU 49 H 0.02 0.53 0.23 -0.55 8.37 8.61 2da9A8 LEU 49 HA -0.02 0.09 0.86 -0.75 4.35 4.52 2da9A8 LEU 49 HB2 -0.02 -0.02 -0.26 -0.04 1.64 1.31 2da9A8 LEU 49 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 2da9A8 LEU 49 HG -0.02 -0.03 -0.07 -0.04 1.64 1.49 2da9A8 LEU 49 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.80 2da9A8 LEU 49 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2da9A8 ASN 50 H -0.01 0.17 0.13 -0.55 8.53 8.27 2da9A8 ASN 50 HA 0.00 0.03 0.34 -0.75 4.76 4.38 2da9A8 ASN 50 HB2 0.01 0.21 -0.23 -0.04 2.88 2.83 2da9A8 ASN 50 HB3 0.01 0.02 0.24 -0.04 2.79 3.02 2da9A8 ASN 50 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2da9A8 ASN 50 HD22 0.00 0.01 0.04 -0.04 7.74 7.76 2da9A8 GLY 51 H 0.01 0.01 -0.11 -0.55 8.43 7.80 2da9A8 GLY 51 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2da9A8 GLY 51 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 2da9A8 ARG 52 H 0.02 -0.07 -0.33 -0.55 8.46 7.52 2da9A8 ARG 52 HA 0.02 0.16 0.88 -0.75 4.34 4.66 2da9A8 ARG 52 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 2da9A8 ARG 52 HB3 0.04 0.01 -0.01 -0.04 1.80 1.80 2da9A8 ARG 52 HG2 0.02 0.12 -0.67 -0.04 1.67 1.10 2da9A8 ARG 52 HG3 0.02 -0.00 -0.02 -0.04 1.67 1.63 2da9A8 ARG 52 HD2 0.03 -0.02 0.01 -0.04 3.22 3.19 2da9A8 ARG 52 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 2da9A8 ARG 53 H 0.03 0.22 0.10 -0.55 8.46 8.26 2da9A8 ARG 53 HA 0.05 0.30 1.09 -0.75 4.34 5.03 2da9A8 ARG 53 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 2da9A8 ARG 53 HB3 0.03 0.00 0.01 -0.04 1.80 1.80 2da9A8 ARG 53 HG2 0.03 0.02 -0.06 -0.04 1.67 1.62 2da9A8 ARG 53 HG3 0.02 -0.06 -0.26 -0.04 1.67 1.33 2da9A8 ARG 53 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 2da9A8 ARG 53 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 2da9A8 GLY 54 H 0.10 0.39 0.28 -0.55 8.43 8.65 2da9A8 GLY 54 HA2 0.05 0.15 0.79 -0.51 4.01 4.48 2da9A8 GLY 54 HA3 0.09 0.15 0.21 -0.51 4.01 3.95 2da9A8 VAL 55 H 0.05 0.33 0.19 -0.55 8.24 8.26 2da9A8 VAL 55 HA -0.05 0.23 0.81 -0.75 4.13 4.36 2da9A8 VAL 55 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 2da9A8 VAL 55 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.81 2da9A8 VAL 55 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 2da9A8 PHE 56 H -0.27 0.57 0.41 -0.55 8.34 8.50 2da9A8 PHE 56 HA -0.24 0.10 0.62 -0.75 4.62 4.34 2da9A8 PHE 56 HB2 -0.26 0.06 -0.04 -0.04 3.15 2.88 2da9A8 PHE 56 HB3 -0.08 0.08 -0.24 -0.04 3.06 2.78 2da9A8 PHE 56 HD2 0.06 0.07 -0.56 -0.04 7.28 6.81 2da9A8 PHE 56 HE2 0.23 -0.06 -0.37 -0.04 7.38 7.15 2da9A8 PHE 56 HZ 0.13 0.01 -0.31 -0.04 7.32 7.11 2da9A8 PRO 57 HA -0.45 0.37 0.68 -0.51 4.44 4.53 2da9A8 PRO 57 HB2 0.05 -0.11 0.08 -0.04 2.28 2.26 2da9A8 PRO 57 HB3 -0.48 0.08 0.16 -0.04 2.02 1.74 2da9A8 PRO 57 HG2 -0.53 0.01 0.13 -0.04 2.03 1.60 2da9A8 PRO 57 HG3 -0.84 0.07 0.09 -0.04 2.03 1.31 2da9A8 PRO 57 HD2 -0.81 0.16 0.19 -0.04 3.68 3.18 2da9A8 PRO 57 HD3 -0.58 0.12 0.17 -0.04 3.65 3.32 2da9A8 ASP 58 H -0.38 0.38 -0.03 -0.55 8.40 7.82 2da9A8 ASP 58 HA 0.31 0.09 0.21 -0.75 4.63 4.48 2da9A8 ASP 58 HB2 -1.10 0.05 -0.04 -0.04 2.71 1.58 2da9A8 ASP 58 HB3 -1.19 -0.04 -0.11 -0.04 2.70 1.32 2da9A8 ASN 59 H -0.14 0.06 -0.31 -0.55 8.53 7.60 2da9A8 ASN 59 HA -0.02 0.11 0.38 -0.75 4.76 4.47 2da9A8 ASN 59 HB2 -0.06 -0.05 0.05 -0.04 2.88 2.79 2da9A8 ASN 59 HB3 -0.15 0.05 -0.03 -0.04 2.79 2.62 2da9A8 ASN 59 HD21 -0.15 0.01 0.02 -0.04 7.03 6.87 2da9A8 ASN 59 HD22 -0.15 0.00 0.02 -0.04 7.74 7.57 2da9A8 PHE 60 H 0.34 0.36 -0.48 -0.55 8.34 8.01 2da9A8 PHE 60 HA 0.31 0.05 0.55 -0.75 4.62 4.78 2da9A8 PHE 60 HB2 0.01 0.18 0.06 -0.04 3.15 3.36 2da9A8 PHE 60 HB3 0.11 0.10 0.05 -0.04 3.06 3.28 2da9A8 PHE 60 HD2 0.07 0.02 -0.28 -0.04 7.28 7.05 2da9A8 PHE 60 HE2 0.04 0.08 -0.03 -0.04 7.38 7.43 2da9A8 PHE 60 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.29 2da9A8 VAL 61 H 0.22 0.47 -0.48 -0.55 8.24 7.90 2da9A8 VAL 61 HA 0.08 0.06 0.86 -0.75 4.13 4.37 2da9A8 VAL 61 HB 0.08 -0.06 -0.08 -0.04 2.12 2.02 2da9A8 VAL 61 HG13 -0.14 0.05 -0.41 -0.04 0.97 0.43 2da9A8 VAL 61 HG23 0.51 0.04 -0.21 -0.04 0.95 1.25 2da9A8 LYS 62 H 0.09 0.29 0.15 -0.55 8.42 8.40 2da9A8 LYS 62 HA 0.17 0.16 0.77 -0.75 4.32 4.67 2da9A8 LYS 62 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 2da9A8 LYS 62 HB3 0.06 0.02 -0.09 -0.04 1.79 1.73 2da9A8 LYS 62 HG2 0.07 -0.02 0.06 -0.04 1.46 1.53 2da9A8 LYS 62 HG3 0.06 0.17 -0.32 -0.04 1.46 1.33 2da9A8 LYS 62 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 2da9A8 LYS 62 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 2da9A8 LYS 62 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2da9A8 LYS 62 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2da9A8 LEU 63 H 0.15 0.16 0.11 -0.55 8.37 8.24 2da9A8 LEU 63 HA 0.05 0.13 0.73 -0.75 4.35 4.50 2da9A8 LEU 63 HB2 0.12 -0.04 0.16 -0.04 1.64 1.84 2da9A8 LEU 63 HB3 0.03 0.09 -0.02 -0.04 1.64 1.70 2da9A8 LEU 63 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 2da9A8 LEU 63 HD13 -0.15 0.02 -0.06 -0.04 0.93 0.70 2da9A8 LEU 63 HD23 0.09 -0.05 -0.20 -0.04 0.89 0.69 2da9A8 LEU 64 H 0.04 0.37 0.34 -0.55 8.37 8.58 2da9A8 LEU 64 HA 0.03 0.04 0.48 -0.75 4.35 4.14 2da9A8 LEU 64 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 2da9A8 LEU 64 HB3 0.03 0.03 -0.03 -0.04 1.64 1.62 2da9A8 LEU 64 HG 0.05 -0.04 0.09 -0.04 1.64 1.69 2da9A8 LEU 64 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 2da9A8 LEU 64 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2da9A8 SER 65 H 0.01 0.15 0.15 -0.55 8.46 8.23 2da9A8 SER 65 HA 0.00 0.14 0.93 -0.75 4.49 4.81 2da9A8 SER 65 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2da9A8 SER 65 HB3 0.01 -0.02 0.18 -0.04 3.93 4.06 2da9A8 GLY 66 H -0.01 0.16 0.05 -0.55 8.43 8.08 2da9A8 GLY 66 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 2da9A8 GLY 66 HA3 -0.01 0.18 0.90 -0.51 4.01 4.57 2da9A8 PRO 67 HA -0.08 0.05 0.47 -0.51 4.44 4.36 2da9A8 PRO 67 HB2 -0.05 0.01 0.00 -0.04 2.28 2.21 2da9A8 PRO 67 HB3 -0.05 0.09 0.14 -0.04 2.02 2.16 2da9A8 PRO 67 HG2 -0.03 0.02 0.16 -0.04 2.03 2.15 2da9A8 PRO 67 HG3 -0.02 0.05 0.13 -0.04 2.03 2.15 2da9A8 PRO 67 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 2da9A8 PRO 67 HD3 -0.02 0.04 0.23 -0.04 3.65 3.86 2da9A8 SER 68 H -0.12 0.17 0.14 -0.55 8.46 8.10 2da9A8 SER 68 HA -0.05 0.13 0.97 -0.75 4.49 4.78 2da9A8 SER 68 HB2 -0.09 -0.04 0.16 -0.04 3.95 3.94 2da9A8 SER 68 HB3 -0.06 0.07 0.02 -0.04 3.93 3.93 2da9A8 SER 69 H -0.05 0.12 0.06 -0.55 8.46 8.04 2da9A8 SER 69 HA -0.06 0.06 0.47 -0.75 4.49 4.21 2da9A8 SER 69 HB2 -0.04 0.02 0.06 -0.04 3.95 3.94 2da9A8 SER 69 HB3 -0.03 0.01 0.06 -0.04 3.93 3.92 2da9A8 GLY 70 H -0.04 0.04 0.07 -0.55 8.43 7.96 2da9A8 GLY 70 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 2da9A8 GLY 70 HA3 -0.02 0.08 0.17 -0.51 4.01 3.73