============================================================================= 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 7.423 -6.057 3.683 -99.200 -91.000 PHE 14 1.000 10.388 12.017 -4.641 -99.200 -91.000 TYR 16 0.840 0.380 11.566 0.802 -99.200 -91.000 TRP 44 1.040 -4.905 7.609 -6.521 -99.200 -91.000 TRP6 44 1.020 -4.726 9.339 -4.926 -99.200 -91.000 TRP 45 1.040 -0.787 0.508 -5.520 -99.200 -91.000 TRP6 45 1.020 1.441 0.515 -6.296 -99.200 -91.000 PHE 56 1.000 0.803 3.459 -0.267 -99.200 -91.000 PHE 60 1.000 4.322 11.990 -3.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da9A13 GLY 1 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.63 2da9A13 GLY 1 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.65 2da9A13 SER 2 H -0.01 0.12 0.07 -0.55 8.46 8.10 2da9A13 SER 2 HA -0.01 0.07 0.65 -0.75 4.49 4.45 2da9A13 SER 2 HB2 -0.01 -0.09 0.06 -0.04 3.95 3.87 2da9A13 SER 2 HB3 -0.01 0.04 0.08 -0.04 3.93 4.01 2da9A13 SER 3 H -0.01 0.11 0.17 -0.55 8.46 8.18 2da9A13 SER 3 HA -0.02 0.12 0.46 -0.75 4.49 4.30 2da9A13 SER 3 HB2 -0.03 0.11 -0.04 -0.04 3.95 3.95 2da9A13 SER 3 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2da9A13 GLY 4 H -0.02 -0.06 -0.09 -0.55 8.43 7.71 2da9A13 GLY 4 HA2 -0.01 -0.09 0.35 -0.51 4.01 3.74 2da9A13 GLY 4 HA3 -0.01 0.14 0.32 -0.51 4.01 3.95 2da9A13 SER 5 H -0.02 0.07 0.10 -0.55 8.46 8.06 2da9A13 SER 5 HA -0.03 0.08 0.30 -0.75 4.49 4.08 2da9A13 SER 5 HB2 -0.02 -0.03 0.13 -0.04 3.95 4.00 2da9A13 SER 5 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.79 2da9A13 SER 6 H -0.01 -0.06 -0.22 -0.55 8.46 7.63 2da9A13 SER 6 HA 0.01 -0.06 0.26 -0.75 4.49 3.94 2da9A13 SER 6 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 2da9A13 SER 6 HB3 -0.01 0.13 -0.16 -0.04 3.93 3.85 2da9A13 GLY 7 H 0.01 -0.13 -0.29 -0.55 8.43 7.47 2da9A13 GLY 7 HA2 0.01 0.01 0.32 -0.51 4.01 3.85 2da9A13 GLY 7 HA3 0.07 0.21 0.65 -0.51 4.01 4.42 2da9A13 ASP 8 H -0.00 0.24 0.15 -0.55 8.40 8.24 2da9A13 ASP 8 HA 0.04 0.17 0.84 -0.75 4.63 4.93 2da9A13 ASP 8 HB2 -0.12 -0.05 0.13 -0.04 2.71 2.64 2da9A13 ASP 8 HB3 -0.09 0.06 -0.03 -0.04 2.70 2.60 2da9A13 TYR 9 H 0.18 0.18 0.18 -0.55 8.29 8.28 2da9A13 TYR 9 HA -0.02 0.12 0.66 -0.75 4.56 4.57 2da9A13 TYR 9 HB2 -0.01 0.00 0.15 -0.04 3.06 3.15 2da9A13 TYR 9 HB3 -0.01 -0.02 -0.08 -0.04 2.98 2.83 2da9A13 TYR 9 HD2 -0.01 -0.06 -0.26 -0.04 7.15 6.78 2da9A13 TYR 9 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.80 2da9A13 CYS 10 H -0.06 0.31 0.18 -0.55 8.50 8.38 2da9A13 CYS 10 HA 0.06 0.15 1.09 -0.75 4.58 5.12 2da9A13 CYS 10 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 2da9A13 CYS 10 HB3 0.11 0.11 -0.04 -0.04 2.97 3.11 2da9A13 LYS 11 H 0.05 0.28 0.18 -0.55 8.42 8.39 2da9A13 LYS 11 HA -0.00 0.05 0.62 -0.75 4.32 4.23 2da9A13 LYS 11 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.85 2da9A13 LYS 11 HB3 0.04 0.04 0.08 -0.04 1.79 1.92 2da9A13 LYS 11 HG2 0.03 -0.00 -0.52 -0.04 1.46 0.93 2da9A13 LYS 11 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.25 2da9A13 LYS 11 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 2da9A13 LYS 11 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 2da9A13 LYS 11 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2da9A13 LYS 11 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 2da9A13 VAL 12 H -0.01 0.20 0.10 -0.55 8.24 7.99 2da9A13 VAL 12 HA 0.05 0.10 0.69 -0.75 4.13 4.22 2da9A13 VAL 12 HB -0.00 -0.00 0.26 -0.04 2.12 2.33 2da9A13 VAL 12 HG13 0.09 -0.06 -0.49 -0.04 0.97 0.46 2da9A13 VAL 12 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 2da9A13 ILE 13 H 0.12 0.34 0.27 -0.55 8.25 8.43 2da9A13 ILE 13 HA -0.01 0.08 0.88 -0.75 4.18 4.37 2da9A13 ILE 13 HB -0.04 -0.02 0.03 -0.04 1.89 1.83 2da9A13 ILE 13 HG12 0.33 0.13 0.16 -0.04 1.49 2.07 2da9A13 ILE 13 HG13 0.22 -0.03 -0.01 -0.04 1.21 1.34 2da9A13 ILE 13 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2da9A13 ILE 13 HD13 0.12 0.05 0.09 -0.04 0.88 1.09 2da9A13 PHE 14 H 0.26 0.25 0.16 -0.55 8.34 8.45 2da9A13 PHE 14 HA 0.01 0.21 0.94 -0.75 4.62 5.02 2da9A13 PHE 14 HB2 -0.14 0.16 0.23 -0.04 3.15 3.36 2da9A13 PHE 14 HB3 -0.30 0.01 -0.06 -0.04 3.06 2.67 2da9A13 PHE 14 HD2 -0.16 0.03 -0.02 -0.04 7.28 7.10 2da9A13 PHE 14 HE2 -0.10 -0.02 -0.02 -0.04 7.38 7.19 2da9A13 PHE 14 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.14 2da9A13 PRO 15 HA 0.17 0.05 0.41 -0.51 4.44 4.56 2da9A13 PRO 15 HB2 0.11 0.04 0.00 -0.04 2.28 2.40 2da9A13 PRO 15 HB3 0.07 -0.08 0.13 -0.04 2.02 2.10 2da9A13 PRO 15 HG2 0.16 0.02 0.15 -0.04 2.03 2.31 2da9A13 PRO 15 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2da9A13 PRO 15 HD2 0.06 0.09 0.25 -0.04 3.68 4.03 2da9A13 PRO 15 HD3 -0.05 0.20 0.19 -0.04 3.65 3.95 2da9A13 TYR 16 H 0.19 0.54 0.30 -0.55 8.29 8.76 2da9A13 TYR 16 HA -0.01 0.15 0.94 -0.75 4.56 4.88 2da9A13 TYR 16 HB2 -1.11 0.03 -0.05 -0.04 3.06 1.90 2da9A13 TYR 16 HB3 -0.16 0.01 0.09 -0.04 2.98 2.87 2da9A13 TYR 16 HD2 -0.24 -0.01 0.05 -0.04 7.15 6.91 2da9A13 TYR 16 HE2 -0.02 0.06 0.09 -0.04 6.85 6.95 2da9A13 GLU 17 H -0.30 0.18 0.12 -0.55 8.60 8.06 2da9A13 GLU 17 HA -0.38 0.15 0.96 -0.75 4.29 4.26 2da9A13 GLU 17 HB2 -0.10 0.01 -0.07 -0.04 2.09 1.88 2da9A13 GLU 17 HB3 -0.14 -0.02 0.05 -0.04 1.99 1.85 2da9A13 GLU 17 HG2 -0.11 0.08 -0.24 -0.04 2.34 2.02 2da9A13 GLU 17 HG3 -0.13 0.00 -0.02 -0.04 2.34 2.15 2da9A13 ALA 18 H -0.42 0.14 -0.06 -0.55 8.40 7.51 2da9A13 ALA 18 HA -0.23 -0.02 0.24 -0.75 4.34 3.57 2da9A13 ALA 18 HB3 -0.05 0.03 -0.44 -0.04 1.41 0.91 2da9A13 GLN 19 H 0.10 0.11 0.26 -0.55 8.47 8.39 2da9A13 GLN 19 HA 0.01 0.10 0.39 -0.75 4.36 4.11 2da9A13 GLN 19 HB2 0.11 0.06 0.16 -0.04 2.15 2.45 2da9A13 GLN 19 HB3 0.13 -0.09 0.15 -0.04 2.02 2.17 2da9A13 GLN 19 HG2 0.08 -0.02 0.01 -0.04 2.40 2.42 2da9A13 GLN 19 HG3 0.05 -0.03 -0.21 -0.04 2.39 2.16 2da9A13 GLN 19 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 2da9A13 GLN 19 HE22 0.02 0.00 0.05 -0.04 7.69 7.72 2da9A13 ASN 20 H 0.08 0.05 -0.09 -0.55 8.53 8.02 2da9A13 ASN 20 HA 0.02 0.24 0.93 -0.75 4.76 5.19 2da9A13 ASN 20 HB2 0.03 -0.11 0.08 -0.04 2.88 2.83 2da9A13 ASN 20 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2da9A13 ASN 20 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 2da9A13 ASN 20 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 2da9A13 ASP 21 H 0.01 0.18 0.09 -0.55 8.40 8.13 2da9A13 ASP 21 HA 0.01 0.10 0.26 -0.75 4.63 4.25 2da9A13 ASP 21 HB2 0.01 0.06 0.06 -0.04 2.71 2.79 2da9A13 ASP 21 HB3 0.00 0.00 0.14 -0.04 2.70 2.80 2da9A13 ASP 22 H 0.01 -0.11 -0.52 -0.55 8.40 7.23 2da9A13 ASP 22 HA 0.02 0.06 0.42 -0.75 4.63 4.37 2da9A13 ASP 22 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.69 2da9A13 ASP 22 HB3 0.00 -0.06 0.06 -0.04 2.70 2.65 2da9A13 GLU 23 H 0.06 0.01 -0.02 -0.55 8.60 8.10 2da9A13 GLU 23 HA 0.15 -0.07 0.47 -0.75 4.29 4.09 2da9A13 GLU 23 HB2 0.15 -0.07 -0.00 -0.04 2.09 2.13 2da9A13 GLU 23 HB3 0.36 0.10 0.22 -0.04 1.99 2.63 2da9A13 GLU 23 HG2 0.11 -0.09 0.16 -0.04 2.34 2.48 2da9A13 GLU 23 HG3 0.26 -0.04 0.10 -0.04 2.34 2.62 2da9A13 LEU 24 H 0.31 0.56 0.26 -0.55 8.37 8.96 2da9A13 LEU 24 HA 0.09 0.24 0.88 -0.75 4.35 4.80 2da9A13 LEU 24 HB2 0.17 -0.02 -0.15 -0.04 1.64 1.59 2da9A13 LEU 24 HB3 0.32 0.01 -0.31 -0.04 1.64 1.63 2da9A13 LEU 24 HG 0.10 0.09 -0.42 -0.04 1.64 1.38 2da9A13 LEU 24 HD13 0.07 0.02 -0.02 -0.04 0.93 0.95 2da9A13 LEU 24 HD23 0.19 -0.00 -0.22 -0.04 0.89 0.81 2da9A13 THR 25 H 0.02 0.21 0.10 -0.55 8.28 8.06 2da9A13 THR 25 HA -0.17 0.07 0.82 -0.75 4.39 4.35 2da9A13 THR 25 HB -0.04 0.02 0.11 -0.04 4.32 4.38 2da9A13 THR 25 HG23 -0.09 0.03 0.00 -0.04 1.22 1.13 2da9A13 ILE 26 H -0.02 0.42 0.27 -0.55 8.25 8.36 2da9A13 ILE 26 HA -0.00 0.17 0.85 -0.75 4.18 4.44 2da9A13 ILE 26 HB -0.02 0.05 -0.00 -0.04 1.89 1.87 2da9A13 ILE 26 HG12 0.26 -0.01 0.03 -0.04 1.49 1.73 2da9A13 ILE 26 HG13 0.16 -0.07 -0.09 -0.04 1.21 1.17 2da9A13 ILE 26 HG23 -0.08 0.01 -0.34 -0.04 0.93 0.48 2da9A13 ILE 26 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 2da9A13 LYS 27 H 0.00 0.22 0.09 -0.55 8.42 8.18 2da9A13 LYS 27 HA 0.05 0.10 0.83 -0.75 4.32 4.54 2da9A13 LYS 27 HB2 0.00 0.03 -0.10 -0.04 1.87 1.75 2da9A13 LYS 27 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 2da9A13 LYS 27 HG2 -0.00 -0.06 -0.56 -0.04 1.46 0.80 2da9A13 LYS 27 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.30 2da9A13 LYS 27 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 2da9A13 LYS 27 HD3 0.02 0.07 0.05 -0.04 1.68 1.79 2da9A13 LYS 27 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2da9A13 LYS 27 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.82 2da9A13 GLU 28 H 0.02 0.09 -0.01 -0.55 8.60 8.15 2da9A13 GLU 28 HA 0.01 0.14 0.13 -0.75 4.29 3.81 2da9A13 GLU 28 HB2 -0.03 -0.00 0.02 -0.04 2.09 2.03 2da9A13 GLU 28 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 2da9A13 GLU 28 HG2 -0.04 -0.05 -0.07 -0.04 2.34 2.14 2da9A13 GLU 28 HG3 -0.06 0.05 0.14 -0.04 2.34 2.43 2da9A13 GLY 29 H -0.00 0.74 0.37 -0.55 8.43 8.99 2da9A13 GLY 29 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.80 2da9A13 GLY 29 HA3 -0.01 0.11 0.69 -0.51 4.01 4.29 2da9A13 ASP 30 H -0.01 0.12 0.18 -0.55 8.40 8.14 2da9A13 ASP 30 HA -0.02 0.11 0.77 -0.75 4.63 4.73 2da9A13 ASP 30 HB2 -0.03 0.00 0.12 -0.04 2.71 2.77 2da9A13 ASP 30 HB3 -0.03 -0.00 -0.01 -0.04 2.70 2.62 2da9A13 ILE 31 H -0.04 0.17 0.11 -0.55 8.25 7.94 2da9A13 ILE 31 HA -0.07 0.30 0.80 -0.75 4.18 4.45 2da9A13 ILE 31 HB -0.07 0.00 0.12 -0.04 1.89 1.90 2da9A13 ILE 31 HG12 0.07 0.03 -0.09 -0.04 1.49 1.45 2da9A13 ILE 31 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.98 2da9A13 ILE 31 HG23 -0.21 -0.01 -0.24 -0.04 0.93 0.44 2da9A13 ILE 31 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2da9A13 VAL 32 H -0.15 0.58 0.34 -0.55 8.24 8.46 2da9A13 VAL 32 HA -0.15 0.21 0.92 -0.75 4.13 4.36 2da9A13 VAL 32 HB -0.25 -0.01 0.04 -0.04 2.12 1.86 2da9A13 VAL 32 HG13 0.01 0.01 -0.46 -0.04 0.97 0.49 2da9A13 VAL 32 HG23 -0.16 0.02 -0.25 -0.04 0.95 0.52 2da9A13 THR 33 H -0.19 0.36 0.21 -0.55 8.28 8.12 2da9A13 THR 33 HA -0.27 0.07 0.44 -0.75 4.39 3.88 2da9A13 THR 33 HB -0.06 -0.06 0.23 -0.04 4.32 4.38 2da9A13 THR 33 HG23 0.07 0.03 -0.13 -0.04 1.22 1.16 2da9A13 LEU 34 H -0.02 0.67 0.39 -0.55 8.37 8.86 2da9A13 LEU 34 HA 0.06 0.00 0.43 -0.75 4.35 4.09 2da9A13 LEU 34 HB2 -0.09 0.26 0.23 -0.04 1.64 1.99 2da9A13 LEU 34 HB3 -0.10 -0.24 0.19 -0.04 1.64 1.45 2da9A13 LEU 34 HG -0.24 0.01 -0.22 -0.04 1.64 1.16 2da9A13 LEU 34 HD13 -0.17 0.01 -0.14 -0.04 0.93 0.59 2da9A13 LEU 34 HD23 -0.65 -0.03 -0.07 -0.04 0.89 0.10 2da9A13 ILE 35 H 0.05 0.43 0.55 -0.55 8.25 8.73 2da9A13 ILE 35 HA 0.01 0.08 0.58 -0.75 4.18 4.10 2da9A13 ILE 35 HB 0.03 -0.01 0.03 -0.04 1.89 1.90 2da9A13 ILE 35 HG12 0.05 0.01 0.05 -0.04 1.49 1.56 2da9A13 ILE 35 HG13 0.04 -0.02 -0.17 -0.04 1.21 1.01 2da9A13 ILE 35 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2da9A13 ILE 35 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2da9A13 ASN 36 H -0.00 0.36 0.21 -0.55 8.53 8.55 2da9A13 ASN 36 HA -0.02 0.13 0.80 -0.75 4.76 4.91 2da9A13 ASN 36 HB2 0.01 -0.06 0.02 -0.04 2.88 2.81 2da9A13 ASN 36 HB3 0.01 0.09 0.01 -0.04 2.79 2.86 2da9A13 ASN 36 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 2da9A13 ASN 36 HD22 0.01 0.01 -0.08 -0.04 7.74 7.63 2da9A13 LYS 37 H -0.02 0.10 0.11 -0.55 8.42 8.06 2da9A13 LYS 37 HA -0.08 0.05 0.48 -0.75 4.32 4.02 2da9A13 LYS 37 HB2 0.04 -0.02 0.05 -0.04 1.87 1.91 2da9A13 LYS 37 HB3 0.15 0.10 0.11 -0.04 1.79 2.11 2da9A13 LYS 37 HG2 -0.22 0.00 0.01 -0.04 1.46 1.21 2da9A13 LYS 37 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 2da9A13 LYS 37 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2da9A13 LYS 37 HD3 0.09 0.04 0.02 -0.04 1.68 1.79 2da9A13 LYS 37 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2da9A13 LYS 37 HE3 -0.18 -0.00 -0.01 -0.04 2.99 2.75 2da9A13 ASP 38 H 0.56 0.13 0.21 -0.55 8.40 8.75 2da9A13 ASP 38 HA 0.14 0.10 0.74 -0.75 4.63 4.86 2da9A13 ASP 38 HB2 0.32 -0.01 -0.16 -0.04 2.71 2.82 2da9A13 ASP 38 HB3 0.15 0.15 0.13 -0.04 2.70 3.09 2da9A13 CYS 39 H 0.05 0.05 0.12 -0.55 8.50 8.17 2da9A13 CYS 39 HA 0.05 0.06 0.32 -0.75 4.58 4.26 2da9A13 CYS 39 HB2 0.01 0.02 0.11 -0.04 2.97 3.07 2da9A13 CYS 39 HB3 0.01 -0.06 0.11 -0.04 2.97 2.99 2da9A13 ILE 40 H 0.03 0.10 0.14 -0.55 8.25 7.98 2da9A13 ILE 40 HA 0.05 0.07 0.32 -0.75 4.18 3.86 2da9A13 ILE 40 HB 0.02 -0.03 0.02 -0.04 1.89 1.86 2da9A13 ILE 40 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 2da9A13 ILE 40 HG13 0.03 0.03 0.11 -0.04 1.21 1.34 2da9A13 ILE 40 HG23 0.02 0.00 -0.00 -0.04 0.93 0.91 2da9A13 ILE 40 HD13 0.02 -0.00 0.08 -0.04 0.88 0.93 2da9A13 ASP 41 H 0.04 -0.17 -0.93 -0.55 8.40 6.79 2da9A13 ASP 41 HA 0.03 -0.01 0.48 -0.75 4.63 4.37 2da9A13 ASP 41 HB2 0.07 -0.05 0.01 -0.04 2.71 2.70 2da9A13 ASP 41 HB3 0.10 0.07 -0.02 -0.04 2.70 2.81 2da9A13 VAL 42 H -0.02 0.08 0.25 -0.55 8.24 8.01 2da9A13 VAL 42 HA -0.17 0.17 0.72 -0.75 4.13 4.09 2da9A13 VAL 42 HB -0.10 -0.02 0.11 -0.04 2.12 2.07 2da9A13 VAL 42 HG13 -0.27 0.00 0.01 -0.04 0.97 0.67 2da9A13 VAL 42 HG23 -0.01 0.05 0.02 -0.04 0.95 0.96 2da9A13 GLY 43 H -0.61 0.21 0.20 -0.55 8.43 7.68 2da9A13 GLY 43 HA2 -0.53 -0.09 0.40 -0.51 4.01 3.28 2da9A13 GLY 43 HA3 -0.56 0.28 0.92 -0.51 4.01 4.14 2da9A13 TRP 44 H -0.33 0.25 0.03 -0.55 7.97 7.38 2da9A13 TRP 44 HA -0.29 0.25 1.05 -0.75 4.62 4.88 2da9A13 TRP 44 HB2 -0.16 0.04 -0.01 -0.04 3.23 3.05 2da9A13 TRP 44 HB3 -0.16 -0.01 0.03 -0.04 3.23 3.05 2da9A13 TRP 44 HD1 -0.13 0.08 -0.28 -0.04 7.22 6.84 2da9A13 TRP 44 HE1 -0.08 0.02 -0.10 -0.04 10.20 10.00 2da9A13 TRP 44 HE3 -0.13 -0.01 -0.16 -0.04 7.59 7.24 2da9A13 TRP 44 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.31 2da9A13 TRP 44 HZ3 -0.09 -0.01 -0.08 -0.04 7.13 6.91 2da9A13 TRP 44 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.07 2da9A13 TRP 45 H -0.11 0.37 0.34 -0.55 7.97 8.03 2da9A13 TRP 45 HA -0.17 0.08 0.53 -0.75 4.62 4.30 2da9A13 TRP 45 HB2 -0.57 -0.01 -0.20 -0.04 3.23 2.40 2da9A13 TRP 45 HB3 -0.37 0.04 -0.09 -0.04 3.23 2.77 2da9A13 TRP 45 HD1 -0.03 -0.10 0.35 -0.04 7.22 7.39 2da9A13 TRP 45 HE1 0.02 -0.02 0.13 -0.04 10.20 10.29 2da9A13 TRP 45 HE3 0.29 0.02 -0.18 -0.04 7.59 7.68 2da9A13 TRP 45 HZ2 0.03 0.01 0.00 -0.04 7.44 7.44 2da9A13 TRP 45 HZ3 0.10 0.06 -0.20 -0.04 7.13 7.05 2da9A13 TRP 45 HH2 0.04 0.02 -0.06 -0.04 7.19 7.16 2da9A13 GLU 46 H 0.02 0.42 0.19 -0.55 8.60 8.68 2da9A13 GLU 46 HA -0.05 0.32 1.05 -0.75 4.29 4.85 2da9A13 GLU 46 HB2 0.02 -0.03 -0.03 -0.04 2.09 2.00 2da9A13 GLU 46 HB3 0.03 -0.10 0.13 -0.04 1.99 2.00 2da9A13 GLU 46 HG2 0.06 0.06 -0.17 -0.04 2.34 2.25 2da9A13 GLU 46 HG3 0.04 -0.04 -0.37 -0.04 2.34 1.92 2da9A13 GLY 47 H 0.32 0.51 0.27 -0.55 8.43 8.98 2da9A13 GLY 47 HA2 0.15 0.00 0.98 -0.51 4.01 4.63 2da9A13 GLY 47 HA3 0.38 0.04 0.08 -0.51 4.01 3.99 2da9A13 GLU 48 H 0.05 0.57 0.20 -0.55 8.60 8.87 2da9A13 GLU 48 HA 0.05 0.46 1.04 -0.75 4.29 5.09 2da9A13 GLU 48 HB2 0.03 0.02 0.02 -0.04 2.09 2.12 2da9A13 GLU 48 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 2da9A13 GLU 48 HG2 0.03 0.06 -0.25 -0.04 2.34 2.13 2da9A13 GLU 48 HG3 0.02 0.03 -0.09 -0.04 2.34 2.25 2da9A13 LEU 49 H 0.03 0.66 0.28 -0.55 8.37 8.79 2da9A13 LEU 49 HA -0.03 0.12 0.94 -0.75 4.35 4.62 2da9A13 LEU 49 HB2 -0.03 -0.00 -0.17 -0.04 1.64 1.39 2da9A13 LEU 49 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2da9A13 LEU 49 HG -0.01 0.01 -0.25 -0.04 1.64 1.34 2da9A13 LEU 49 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 2da9A13 LEU 49 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.83 2da9A13 ASN 50 H -0.01 0.19 0.14 -0.55 8.53 8.30 2da9A13 ASN 50 HA -0.00 0.03 0.33 -0.75 4.76 4.37 2da9A13 ASN 50 HB2 -0.00 0.17 -0.26 -0.04 2.88 2.75 2da9A13 ASN 50 HB3 -0.00 0.02 0.23 -0.04 2.79 3.00 2da9A13 ASN 50 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 2da9A13 ASN 50 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.68 2da9A13 GLY 51 H 0.00 0.00 -0.25 -0.55 8.43 7.64 2da9A13 GLY 51 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2da9A13 GLY 51 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 2da9A13 ARG 52 H 0.02 -0.06 -0.26 -0.55 8.46 7.61 2da9A13 ARG 52 HA 0.02 0.14 0.82 -0.75 4.34 4.57 2da9A13 ARG 52 HB2 0.03 0.10 0.13 -0.04 1.90 2.11 2da9A13 ARG 52 HB3 0.03 0.01 0.00 -0.04 1.80 1.80 2da9A13 ARG 52 HG2 0.01 0.14 -0.19 -0.04 1.67 1.60 2da9A13 ARG 52 HG3 0.01 0.17 -0.33 -0.04 1.67 1.48 2da9A13 ARG 52 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2da9A13 ARG 52 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2da9A13 ARG 53 H 0.03 0.21 0.09 -0.55 8.46 8.24 2da9A13 ARG 53 HA 0.07 0.33 1.02 -0.75 4.34 5.00 2da9A13 ARG 53 HB2 0.03 -0.01 0.15 -0.04 1.90 2.04 2da9A13 ARG 53 HB3 0.04 -0.00 -0.02 -0.04 1.80 1.78 2da9A13 ARG 53 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 2da9A13 ARG 53 HG3 0.03 -0.10 -0.25 -0.04 1.67 1.31 2da9A13 ARG 53 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 2da9A13 ARG 53 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2da9A13 GLY 54 H 0.13 0.44 0.26 -0.55 8.43 8.71 2da9A13 GLY 54 HA2 0.07 0.16 0.75 -0.51 4.01 4.48 2da9A13 GLY 54 HA3 0.11 0.20 0.14 -0.51 4.01 3.95 2da9A13 VAL 55 H 0.09 0.26 0.08 -0.55 8.24 8.13 2da9A13 VAL 55 HA 0.01 0.23 0.74 -0.75 4.13 4.35 2da9A13 VAL 55 HB 0.11 -0.03 0.01 -0.04 2.12 2.18 2da9A13 VAL 55 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2da9A13 VAL 55 HG23 0.07 0.00 -0.05 -0.04 0.95 0.93 2da9A13 PHE 56 H -0.27 0.70 0.46 -0.55 8.34 8.68 2da9A13 PHE 56 HA 0.08 0.14 0.80 -0.75 4.62 4.89 2da9A13 PHE 56 HB2 0.06 0.05 -0.04 -0.04 3.15 3.18 2da9A13 PHE 56 HB3 0.17 0.05 -0.24 -0.04 3.06 3.00 2da9A13 PHE 56 HD2 0.11 0.06 -0.51 -0.04 7.28 6.90 2da9A13 PHE 56 HE2 0.29 -0.04 -0.31 -0.04 7.38 7.28 2da9A13 PHE 56 HZ 0.18 0.01 -0.27 -0.04 7.32 7.20 2da9A13 PRO 57 HA -0.66 0.34 0.68 -0.51 4.44 4.28 2da9A13 PRO 57 HB2 -0.23 -0.11 0.11 -0.04 2.28 2.01 2da9A13 PRO 57 HB3 -0.80 0.05 0.16 -0.04 2.02 1.39 2da9A13 PRO 57 HG2 -0.85 0.02 0.13 -0.04 2.03 1.30 2da9A13 PRO 57 HG3 -1.87 0.06 0.10 -0.04 2.03 0.28 2da9A13 PRO 57 HD2 -0.45 0.16 0.18 -0.04 3.68 3.53 2da9A13 PRO 57 HD3 -1.05 0.12 0.18 -0.04 3.65 2.85 2da9A13 ASP 58 H -0.41 0.40 -0.10 -0.55 8.40 7.73 2da9A13 ASP 58 HA 0.31 0.06 0.16 -0.75 4.63 4.41 2da9A13 ASP 58 HB2 -1.66 0.08 -0.16 -0.04 2.71 0.93 2da9A13 ASP 58 HB3 -0.87 -0.24 -0.09 -0.04 2.70 1.45 2da9A13 ASN 59 H -0.30 0.06 -0.14 -0.55 8.53 7.60 2da9A13 ASN 59 HA -0.15 0.06 0.32 -0.75 4.76 4.24 2da9A13 ASN 59 HB2 -0.14 -0.03 0.02 -0.04 2.88 2.69 2da9A13 ASN 59 HB3 -0.22 0.04 0.01 -0.04 2.79 2.58 2da9A13 ASN 59 HD21 -0.21 0.02 0.02 -0.04 7.03 6.82 2da9A13 ASN 59 HD22 -0.25 0.01 0.03 -0.04 7.74 7.49 2da9A13 PHE 60 H 0.20 0.11 -0.45 -0.55 8.34 7.64 2da9A13 PHE 60 HA -0.10 -0.03 0.38 -0.75 4.62 4.12 2da9A13 PHE 60 HB2 -0.07 0.25 0.12 -0.04 3.15 3.41 2da9A13 PHE 60 HB3 0.06 0.04 -0.05 -0.04 3.06 3.07 2da9A13 PHE 60 HD2 -0.04 0.05 -0.25 -0.04 7.28 7.01 2da9A13 PHE 60 HE2 -0.00 0.15 -0.06 -0.04 7.38 7.43 2da9A13 PHE 60 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 2da9A13 VAL 61 H 0.20 0.32 -0.21 -0.55 8.24 7.99 2da9A13 VAL 61 HA 0.14 -0.00 0.88 -0.75 4.13 4.40 2da9A13 VAL 61 HB 0.10 -0.05 -0.08 -0.04 2.12 2.06 2da9A13 VAL 61 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 2da9A13 VAL 61 HG23 0.49 -0.01 -0.20 -0.04 0.95 1.19 2da9A13 LYS 62 H 0.13 0.32 0.18 -0.55 8.42 8.50 2da9A13 LYS 62 HA 0.19 0.16 0.78 -0.75 4.32 4.70 2da9A13 LYS 62 HB2 0.09 -0.03 0.01 -0.04 1.87 1.90 2da9A13 LYS 62 HB3 0.09 0.05 -0.01 -0.04 1.79 1.88 2da9A13 LYS 62 HG2 0.08 0.03 -0.01 -0.04 1.46 1.52 2da9A13 LYS 62 HG3 0.10 0.05 -0.50 -0.04 1.46 1.07 2da9A13 LYS 62 HD2 0.08 -0.04 -0.07 -0.04 1.69 1.62 2da9A13 LYS 62 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 2da9A13 LYS 62 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.93 2da9A13 LYS 62 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 2da9A13 LEU 63 H 0.17 0.17 0.11 -0.55 8.37 8.27 2da9A13 LEU 63 HA 0.07 0.08 0.72 -0.75 4.35 4.46 2da9A13 LEU 63 HB2 0.14 -0.02 0.12 -0.04 1.64 1.84 2da9A13 LEU 63 HB3 0.05 0.13 -0.11 -0.04 1.64 1.67 2da9A13 LEU 63 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 2da9A13 LEU 63 HD13 -0.14 0.05 -0.03 -0.04 0.93 0.76 2da9A13 LEU 63 HD23 0.05 -0.02 -0.21 -0.04 0.89 0.67 2da9A13 LEU 64 H 0.06 0.37 0.36 -0.55 8.37 8.62 2da9A13 LEU 64 HA 0.05 0.10 0.59 -0.75 4.35 4.34 2da9A13 LEU 64 HB2 0.07 -0.01 0.21 -0.04 1.64 1.87 2da9A13 LEU 64 HB3 0.05 -0.01 0.03 -0.04 1.64 1.66 2da9A13 LEU 64 HG 0.07 -0.03 0.10 -0.04 1.64 1.74 2da9A13 LEU 64 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.80 2da9A13 LEU 64 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2da9A13 SER 65 H 0.03 0.12 0.20 -0.55 8.46 8.27 2da9A13 SER 65 HA 0.01 0.29 0.87 -0.75 4.49 4.91 2da9A13 SER 65 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 2da9A13 SER 65 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.96 2da9A13 GLY 66 H -0.00 0.20 0.05 -0.55 8.43 8.13 2da9A13 GLY 66 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.72 2da9A13 GLY 66 HA3 -0.01 0.18 0.83 -0.51 4.01 4.51 2da9A13 PRO 67 HA 0.01 0.02 0.42 -0.51 4.44 4.38 2da9A13 PRO 67 HB2 0.03 0.03 -0.01 -0.04 2.28 2.28 2da9A13 PRO 67 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 2da9A13 PRO 67 HG2 0.03 0.15 -0.14 -0.04 2.03 2.03 2da9A13 PRO 67 HG3 0.04 0.01 0.01 -0.04 2.03 2.05 2da9A13 PRO 67 HD2 0.02 0.22 -0.12 -0.04 3.68 3.75 2da9A13 PRO 67 HD3 0.01 0.07 0.11 -0.04 3.65 3.80 2da9A13 SER 68 H 0.01 0.04 0.15 -0.55 8.46 8.12 2da9A13 SER 68 HA 0.01 0.19 0.57 -0.75 4.49 4.50 2da9A13 SER 68 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2da9A13 SER 68 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2da9A13 SER 69 H 0.02 -0.01 0.05 -0.55 8.46 7.97 2da9A13 SER 69 HA 0.02 0.13 0.65 -0.75 4.49 4.53 2da9A13 SER 69 HB2 0.01 0.00 0.06 -0.04 3.95 3.99 2da9A13 SER 69 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2da9A13 GLY 70 H 0.02 0.16 0.06 -0.55 8.43 8.12 2da9A13 GLY 70 HA2 0.03 0.07 0.15 -0.51 4.01 3.75 2da9A13 GLY 70 HA3 0.03 0.02 0.11 -0.51 4.01 3.66