============================================================================= 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 7.546 -6.187 3.699 -99.200 -91.000 PHE 14 1.000 10.032 11.812 -4.582 -99.200 -91.000 TYR 16 0.840 0.404 11.979 0.576 -99.200 -91.000 TRP 44 1.040 -5.240 7.503 -6.813 -99.200 -91.000 TRP6 44 1.020 -4.872 9.301 -5.331 -99.200 -91.000 TRP 45 1.040 -0.912 0.553 -5.709 -99.200 -91.000 TRP6 45 1.020 1.305 0.569 -6.516 -99.200 -91.000 PHE 56 1.000 0.610 3.565 -0.282 -99.200 -91.000 PHE 60 1.000 4.070 11.971 -2.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da9A1 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 2da9A1 GLY 1 HA3 -0.01 -0.09 0.22 -0.51 4.01 3.62 2da9A1 SER 2 H -0.01 0.11 0.08 -0.55 8.46 8.09 2da9A1 SER 2 HA -0.02 0.10 0.79 -0.75 4.49 4.62 2da9A1 SER 2 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.98 2da9A1 SER 2 HB3 -0.02 0.00 -0.12 -0.04 3.93 3.75 2da9A1 SER 3 H -0.01 0.10 0.19 -0.55 8.46 8.19 2da9A1 SER 3 HA -0.01 0.18 0.72 -0.75 4.49 4.63 2da9A1 SER 3 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2da9A1 SER 3 HB3 -0.01 -0.05 0.17 -0.04 3.93 3.99 2da9A1 GLY 4 H -0.01 0.12 0.18 -0.55 8.43 8.16 2da9A1 GLY 4 HA2 -0.01 0.16 0.58 -0.51 4.01 4.23 2da9A1 GLY 4 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 2da9A1 SER 5 H -0.02 0.20 0.13 -0.55 8.46 8.23 2da9A1 SER 5 HA -0.03 0.08 0.89 -0.75 4.49 4.68 2da9A1 SER 5 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 2da9A1 SER 5 HB3 -0.02 0.01 0.13 -0.04 3.93 4.01 2da9A1 SER 6 H -0.02 0.10 0.17 -0.55 8.46 8.16 2da9A1 SER 6 HA -0.01 0.11 0.50 -0.75 4.49 4.34 2da9A1 SER 6 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2da9A1 SER 6 HB3 0.00 -0.09 0.14 -0.04 3.93 3.95 2da9A1 GLY 7 H 0.01 -0.03 0.03 -0.55 8.43 7.89 2da9A1 GLY 7 HA2 0.00 0.33 0.88 -0.51 4.01 4.71 2da9A1 GLY 7 HA3 0.05 -0.03 0.33 -0.51 4.01 3.85 2da9A1 ASP 8 H 0.05 0.26 0.14 -0.55 8.40 8.31 2da9A1 ASP 8 HA 0.04 0.14 0.79 -0.75 4.63 4.83 2da9A1 ASP 8 HB2 -0.10 -0.00 0.01 -0.04 2.71 2.58 2da9A1 ASP 8 HB3 -0.10 0.02 -0.04 -0.04 2.70 2.54 2da9A1 TYR 9 H 0.18 0.20 0.13 -0.55 8.29 8.26 2da9A1 TYR 9 HA -0.02 0.11 0.69 -0.75 4.56 4.59 2da9A1 TYR 9 HB2 -0.02 0.04 0.10 -0.04 3.06 3.14 2da9A1 TYR 9 HB3 -0.01 0.00 -0.09 -0.04 2.98 2.84 2da9A1 TYR 9 HD2 -0.01 -0.07 -0.20 -0.04 7.15 6.83 2da9A1 TYR 9 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.75 2da9A1 CYS 10 H -0.06 0.30 0.23 -0.55 8.50 8.42 2da9A1 CYS 10 HA 0.04 0.11 1.08 -0.75 4.58 5.05 2da9A1 CYS 10 HB2 -0.02 -0.02 0.11 -0.04 2.97 3.00 2da9A1 CYS 10 HB3 0.05 0.14 0.02 -0.04 2.97 3.14 2da9A1 LYS 11 H 0.03 0.25 0.15 -0.55 8.42 8.31 2da9A1 LYS 11 HA 0.00 0.09 0.71 -0.75 4.32 4.36 2da9A1 LYS 11 HB2 0.04 -0.03 -0.02 -0.04 1.87 1.82 2da9A1 LYS 11 HB3 0.03 0.00 0.06 -0.04 1.79 1.85 2da9A1 LYS 11 HG2 0.03 0.01 -0.42 -0.04 1.46 1.04 2da9A1 LYS 11 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.32 2da9A1 LYS 11 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.57 2da9A1 LYS 11 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 2da9A1 LYS 11 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 2da9A1 LYS 11 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2da9A1 VAL 12 H -0.01 0.63 0.36 -0.55 8.24 8.68 2da9A1 VAL 12 HA 0.02 0.06 0.71 -0.75 4.13 4.17 2da9A1 VAL 12 HB 0.01 -0.10 0.37 -0.04 2.12 2.35 2da9A1 VAL 12 HG13 0.07 -0.07 -0.41 -0.04 0.97 0.52 2da9A1 VAL 12 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.75 2da9A1 ILE 13 H 0.10 0.31 0.30 -0.55 8.25 8.40 2da9A1 ILE 13 HA 0.09 0.09 0.92 -0.75 4.18 4.53 2da9A1 ILE 13 HB 0.19 -0.02 0.05 -0.04 1.89 2.07 2da9A1 ILE 13 HG12 0.20 0.15 0.05 -0.04 1.49 1.85 2da9A1 ILE 13 HG13 0.04 -0.04 -0.03 -0.04 1.21 1.13 2da9A1 ILE 13 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 2da9A1 ILE 13 HD13 0.02 0.07 0.09 -0.04 0.88 1.02 2da9A1 PHE 14 H 0.25 0.19 0.18 -0.55 8.34 8.40 2da9A1 PHE 14 HA -0.05 0.20 0.96 -0.75 4.62 4.98 2da9A1 PHE 14 HB2 -0.17 0.25 0.27 -0.04 3.15 3.46 2da9A1 PHE 14 HB3 -0.50 0.00 -0.03 -0.04 3.06 2.49 2da9A1 PHE 14 HD2 -0.39 -0.09 -0.30 -0.04 7.28 6.46 2da9A1 PHE 14 HE2 -0.14 -0.04 -0.03 -0.04 7.38 7.12 2da9A1 PHE 14 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 2da9A1 PRO 15 HA 0.16 0.06 0.41 -0.51 4.44 4.56 2da9A1 PRO 15 HB2 0.07 0.06 -0.01 -0.04 2.28 2.35 2da9A1 PRO 15 HB3 0.04 -0.09 0.13 -0.04 2.02 2.05 2da9A1 PRO 15 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 2da9A1 PRO 15 HG3 -0.07 0.03 0.10 -0.04 2.03 2.05 2da9A1 PRO 15 HD2 -0.31 0.09 0.25 -0.04 3.68 3.67 2da9A1 PRO 15 HD3 -0.11 0.20 0.17 -0.04 3.65 3.87 2da9A1 TYR 16 H 0.24 0.66 0.36 -0.55 8.29 9.00 2da9A1 TYR 16 HA 0.20 0.16 0.89 -0.75 4.56 5.06 2da9A1 TYR 16 HB2 -0.02 0.07 -0.10 -0.04 3.06 2.96 2da9A1 TYR 16 HB3 0.01 -0.03 0.09 -0.04 2.98 3.00 2da9A1 TYR 16 HD2 -0.29 0.13 0.03 -0.04 7.15 6.99 2da9A1 TYR 16 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.70 2da9A1 GLU 17 H -1.04 0.18 0.07 -0.55 8.60 7.26 2da9A1 GLU 17 HA -0.21 0.14 0.91 -0.75 4.29 4.38 2da9A1 GLU 17 HB2 -0.12 0.02 -0.15 -0.04 2.09 1.81 2da9A1 GLU 17 HB3 -0.23 -0.03 0.09 -0.04 1.99 1.78 2da9A1 GLU 17 HG2 -0.09 -0.03 -0.09 -0.04 2.34 2.09 2da9A1 GLU 17 HG3 -0.13 0.15 -0.29 -0.04 2.34 2.03 2da9A1 ALA 18 H -0.15 0.13 -0.13 -0.55 8.40 7.70 2da9A1 ALA 18 HA -0.05 -0.07 0.28 -0.75 4.34 3.75 2da9A1 ALA 18 HB3 0.06 0.07 -0.51 -0.04 1.41 0.99 2da9A1 GLN 19 H 0.00 0.04 0.21 -0.55 8.47 8.18 2da9A1 GLN 19 HA -0.04 0.15 0.51 -0.75 4.36 4.23 2da9A1 GLN 19 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 2da9A1 GLN 19 HB3 0.03 -0.10 0.15 -0.04 2.02 2.06 2da9A1 GLN 19 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 2da9A1 GLN 19 HG3 0.00 -0.01 -0.19 -0.04 2.39 2.16 2da9A1 GLN 19 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 2da9A1 GLN 19 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2da9A1 ASN 20 H 0.03 -0.00 0.06 -0.55 8.53 8.07 2da9A1 ASN 20 HA 0.01 0.29 0.88 -0.75 4.76 5.19 2da9A1 ASN 20 HB2 0.01 -0.10 0.03 -0.04 2.88 2.78 2da9A1 ASN 20 HB3 0.00 -0.01 0.14 -0.04 2.79 2.88 2da9A1 ASN 20 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 2da9A1 ASN 20 HD22 0.00 0.05 -0.04 -0.04 7.74 7.71 2da9A1 ASP 21 H 0.01 0.15 0.13 -0.55 8.40 8.13 2da9A1 ASP 21 HA 0.02 0.14 0.33 -0.75 4.63 4.36 2da9A1 ASP 21 HB2 0.01 -0.09 0.12 -0.04 2.71 2.71 2da9A1 ASP 21 HB3 0.01 0.07 0.04 -0.04 2.70 2.79 2da9A1 ASP 22 H 0.01 -0.03 -0.23 -0.55 8.40 7.60 2da9A1 ASP 22 HA 0.01 0.09 0.40 -0.75 4.63 4.38 2da9A1 ASP 22 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.64 2da9A1 ASP 22 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 2da9A1 GLU 23 H 0.05 0.01 -0.26 -0.55 8.60 7.86 2da9A1 GLU 23 HA 0.15 0.16 0.58 -0.75 4.29 4.43 2da9A1 GLU 23 HB2 0.11 -0.06 0.11 -0.04 2.09 2.21 2da9A1 GLU 23 HB3 0.31 0.08 0.07 -0.04 1.99 2.41 2da9A1 GLU 23 HG2 0.14 0.03 -0.02 -0.04 2.34 2.45 2da9A1 GLU 23 HG3 0.08 -0.11 0.09 -0.04 2.34 2.36 2da9A1 LEU 24 H 0.25 0.66 0.24 -0.55 8.37 8.97 2da9A1 LEU 24 HA 0.11 0.20 0.80 -0.75 4.35 4.70 2da9A1 LEU 24 HB2 0.17 -0.02 -0.08 -0.04 1.64 1.66 2da9A1 LEU 24 HB3 0.30 0.02 -0.12 -0.04 1.64 1.80 2da9A1 LEU 24 HG 0.10 0.08 -0.40 -0.04 1.64 1.38 2da9A1 LEU 24 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 2da9A1 LEU 24 HD23 0.13 -0.01 -0.28 -0.04 0.89 0.69 2da9A1 THR 25 H 0.07 0.20 0.08 -0.55 8.28 8.09 2da9A1 THR 25 HA 0.07 0.01 0.67 -0.75 4.39 4.39 2da9A1 THR 25 HB 0.03 0.01 0.13 -0.04 4.32 4.45 2da9A1 THR 25 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2da9A1 ILE 26 H 0.14 0.25 0.15 -0.55 8.25 8.24 2da9A1 ILE 26 HA 0.03 0.15 0.86 -0.75 4.18 4.47 2da9A1 ILE 26 HB -0.01 0.04 -0.05 -0.04 1.89 1.83 2da9A1 ILE 26 HG12 0.18 -0.03 0.04 -0.04 1.49 1.64 2da9A1 ILE 26 HG13 0.15 0.02 -0.15 -0.04 1.21 1.18 2da9A1 ILE 26 HG23 -0.05 0.01 -0.44 -0.04 0.93 0.41 2da9A1 ILE 26 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.63 2da9A1 LYS 27 H 0.03 0.15 0.06 -0.55 8.42 8.10 2da9A1 LYS 27 HA 0.06 0.15 0.89 -0.75 4.32 4.67 2da9A1 LYS 27 HB2 0.02 0.02 -0.12 -0.04 1.87 1.75 2da9A1 LYS 27 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2da9A1 LYS 27 HG2 0.03 -0.08 -0.41 -0.04 1.46 0.96 2da9A1 LYS 27 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 2da9A1 LYS 27 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2da9A1 LYS 27 HD3 0.03 0.06 -0.05 -0.04 1.68 1.67 2da9A1 LYS 27 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2da9A1 LYS 27 HE3 0.01 -0.00 -0.14 -0.04 2.99 2.82 2da9A1 GLU 28 H 0.03 0.12 0.01 -0.55 8.60 8.21 2da9A1 GLU 28 HA 0.05 0.09 0.18 -0.75 4.29 3.85 2da9A1 GLU 28 HB2 0.00 0.02 -0.09 -0.04 2.09 1.98 2da9A1 GLU 28 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.01 2da9A1 GLU 28 HG2 0.01 -0.04 -0.19 -0.04 2.34 2.07 2da9A1 GLU 28 HG3 0.03 0.04 0.06 -0.04 2.34 2.44 2da9A1 GLY 29 H 0.03 0.65 0.35 -0.55 8.43 8.91 2da9A1 GLY 29 HA2 0.02 -0.01 0.33 -0.51 4.01 3.83 2da9A1 GLY 29 HA3 0.01 0.16 0.89 -0.51 4.01 4.56 2da9A1 ASP 30 H 0.01 0.22 0.29 -0.55 8.40 8.37 2da9A1 ASP 30 HA -0.01 0.14 0.81 -0.75 4.63 4.81 2da9A1 ASP 30 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.71 2da9A1 ASP 30 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 2da9A1 ILE 31 H -0.03 0.17 0.19 -0.55 8.25 8.03 2da9A1 ILE 31 HA -0.06 0.32 1.07 -0.75 4.18 4.76 2da9A1 ILE 31 HB -0.07 -0.01 0.10 -0.04 1.89 1.87 2da9A1 ILE 31 HG12 0.07 0.01 -0.10 -0.04 1.49 1.43 2da9A1 ILE 31 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 2da9A1 ILE 31 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.46 2da9A1 ILE 31 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2da9A1 VAL 32 H -0.13 0.68 0.34 -0.55 8.24 8.58 2da9A1 VAL 32 HA -0.14 0.22 1.01 -0.75 4.13 4.47 2da9A1 VAL 32 HB -0.19 -0.00 -0.00 -0.04 2.12 1.89 2da9A1 VAL 32 HG13 0.03 0.03 -0.32 -0.04 0.97 0.67 2da9A1 VAL 32 HG23 -0.13 -0.01 -0.32 -0.04 0.95 0.44 2da9A1 THR 33 H -0.17 0.34 0.23 -0.55 8.28 8.14 2da9A1 THR 33 HA -0.23 0.07 0.58 -0.75 4.39 4.05 2da9A1 THR 33 HB -0.06 -0.03 0.21 -0.04 4.32 4.40 2da9A1 THR 33 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2da9A1 LEU 34 H -0.02 0.74 0.42 -0.55 8.37 8.97 2da9A1 LEU 34 HA 0.05 0.05 0.52 -0.75 4.35 4.21 2da9A1 LEU 34 HB2 -0.10 0.15 0.18 -0.04 1.64 1.83 2da9A1 LEU 34 HB3 -0.11 -0.09 0.14 -0.04 1.64 1.54 2da9A1 LEU 34 HG -0.23 0.04 -0.21 -0.04 1.64 1.20 2da9A1 LEU 34 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.64 2da9A1 LEU 34 HD23 -0.66 -0.02 -0.10 -0.04 0.89 0.06 2da9A1 ILE 35 H 0.03 0.39 0.47 -0.55 8.25 8.59 2da9A1 ILE 35 HA 0.00 0.07 0.57 -0.75 4.18 4.07 2da9A1 ILE 35 HB 0.02 -0.04 0.01 -0.04 1.89 1.83 2da9A1 ILE 35 HG12 0.04 -0.01 0.03 -0.04 1.49 1.50 2da9A1 ILE 35 HG13 0.03 0.00 -0.12 -0.04 1.21 1.09 2da9A1 ILE 35 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2da9A1 ILE 35 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2da9A1 ASN 36 H -0.02 0.27 0.17 -0.55 8.53 8.40 2da9A1 ASN 36 HA -0.03 0.18 0.83 -0.75 4.76 4.98 2da9A1 ASN 36 HB2 -0.00 -0.00 -0.16 -0.04 2.88 2.67 2da9A1 ASN 36 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 2da9A1 ASN 36 HD21 -0.01 0.11 0.14 -0.04 7.03 7.24 2da9A1 ASN 36 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 2da9A1 LYS 37 H -0.03 0.13 0.11 -0.55 8.42 8.08 2da9A1 LYS 37 HA -0.11 0.05 0.54 -0.75 4.32 4.04 2da9A1 LYS 37 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 2da9A1 LYS 37 HB3 0.13 0.10 0.10 -0.04 1.79 2.07 2da9A1 LYS 37 HG2 -0.28 -0.01 -0.01 -0.04 1.46 1.12 2da9A1 LYS 37 HG3 -0.09 0.01 0.00 -0.04 1.46 1.35 2da9A1 LYS 37 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 2da9A1 LYS 37 HD3 0.05 0.02 0.01 -0.04 1.68 1.71 2da9A1 LYS 37 HE2 -0.16 -0.02 -0.03 -0.04 2.99 2.74 2da9A1 LYS 37 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.83 2da9A1 ASP 38 H 0.58 0.13 0.22 -0.55 8.40 8.77 2da9A1 ASP 38 HA 0.15 0.09 0.76 -0.75 4.63 4.87 2da9A1 ASP 38 HB2 0.28 -0.11 -0.16 -0.04 2.71 2.67 2da9A1 ASP 38 HB3 0.20 0.09 0.24 -0.04 2.70 3.19 2da9A1 CYS 39 H 0.07 0.04 0.13 -0.55 8.50 8.19 2da9A1 CYS 39 HA 0.06 0.06 0.33 -0.75 4.58 4.28 2da9A1 CYS 39 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 2da9A1 CYS 39 HB3 0.03 -0.07 0.10 -0.04 2.97 3.00 2da9A1 ILE 40 H 0.04 0.10 0.15 -0.55 8.25 7.99 2da9A1 ILE 40 HA 0.06 0.07 0.32 -0.75 4.18 3.87 2da9A1 ILE 40 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 2da9A1 ILE 40 HG12 0.02 0.03 0.06 -0.04 1.49 1.56 2da9A1 ILE 40 HG13 0.04 0.04 0.12 -0.04 1.21 1.36 2da9A1 ILE 40 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 2da9A1 ILE 40 HD13 0.02 -0.00 0.08 -0.04 0.88 0.94 2da9A1 ASP 41 H 0.05 -0.17 -0.92 -0.55 8.40 6.81 2da9A1 ASP 41 HA 0.02 -0.01 0.48 -0.75 4.63 4.37 2da9A1 ASP 41 HB2 0.10 -0.06 0.02 -0.04 2.71 2.73 2da9A1 ASP 41 HB3 0.11 0.06 -0.02 -0.04 2.70 2.80 2da9A1 VAL 42 H -0.04 0.08 0.25 -0.55 8.24 7.98 2da9A1 VAL 42 HA -0.22 0.17 0.71 -0.75 4.13 4.03 2da9A1 VAL 42 HB -0.13 -0.02 0.11 -0.04 2.12 2.04 2da9A1 VAL 42 HG13 -0.33 -0.04 0.02 -0.04 0.97 0.57 2da9A1 VAL 42 HG23 -0.03 0.05 0.05 -0.04 0.95 0.99 2da9A1 GLY 43 H -0.70 0.20 0.18 -0.55 8.43 7.56 2da9A1 GLY 43 HA2 -0.58 -0.09 0.39 -0.51 4.01 3.21 2da9A1 GLY 43 HA3 -0.68 0.28 0.92 -0.51 4.01 4.02 2da9A1 TRP 44 H -0.39 0.27 0.02 -0.55 7.97 7.32 2da9A1 TRP 44 HA -0.26 0.24 1.05 -0.75 4.62 4.89 2da9A1 TRP 44 HB2 -0.15 0.04 0.02 -0.04 3.23 3.09 2da9A1 TRP 44 HB3 -0.14 -0.01 0.03 -0.04 3.23 3.06 2da9A1 TRP 44 HD1 -0.12 0.07 -0.21 -0.04 7.22 6.92 2da9A1 TRP 44 HE1 -0.07 0.02 -0.10 -0.04 10.20 10.01 2da9A1 TRP 44 HE3 -0.14 -0.02 -0.11 -0.04 7.59 7.28 2da9A1 TRP 44 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.32 2da9A1 TRP 44 HZ3 -0.09 -0.02 -0.08 -0.04 7.13 6.91 2da9A1 TRP 44 HH2 -0.04 0.00 -0.03 -0.04 7.19 7.09 2da9A1 TRP 45 H -0.09 0.40 0.36 -0.55 7.97 8.09 2da9A1 TRP 45 HA -0.16 0.11 0.57 -0.75 4.62 4.38 2da9A1 TRP 45 HB2 -0.30 -0.03 -0.18 -0.04 3.23 2.68 2da9A1 TRP 45 HB3 -0.29 0.06 -0.07 -0.04 3.23 2.89 2da9A1 TRP 45 HD1 -0.03 -0.06 0.38 -0.04 7.22 7.47 2da9A1 TRP 45 HE1 0.01 0.00 0.13 -0.04 10.20 10.31 2da9A1 TRP 45 HE3 0.26 0.02 -0.18 -0.04 7.59 7.65 2da9A1 TRP 45 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.44 2da9A1 TRP 45 HZ3 0.06 0.05 -0.19 -0.04 7.13 7.01 2da9A1 TRP 45 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 2da9A1 GLU 46 H -0.03 0.43 0.22 -0.55 8.60 8.68 2da9A1 GLU 46 HA -0.21 0.29 1.07 -0.75 4.29 4.69 2da9A1 GLU 46 HB2 -0.03 -0.03 -0.04 -0.04 2.09 1.95 2da9A1 GLU 46 HB3 -0.01 -0.11 0.10 -0.04 1.99 1.94 2da9A1 GLU 46 HG2 0.03 0.07 -0.08 -0.04 2.34 2.32 2da9A1 GLU 46 HG3 -0.01 -0.03 -0.35 -0.04 2.34 1.92 2da9A1 GLY 47 H 0.22 0.52 0.28 -0.55 8.43 8.90 2da9A1 GLY 47 HA2 0.13 -0.02 0.92 -0.51 4.01 4.53 2da9A1 GLY 47 HA3 0.37 0.03 0.12 -0.51 4.01 4.02 2da9A1 GLU 48 H 0.05 0.54 0.26 -0.55 8.60 8.90 2da9A1 GLU 48 HA 0.05 0.47 1.14 -0.75 4.29 5.21 2da9A1 GLU 48 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 2da9A1 GLU 48 HB3 0.00 -0.09 0.16 -0.04 1.99 2.02 2da9A1 GLU 48 HG2 0.02 -0.22 0.01 -0.04 2.34 2.10 2da9A1 GLU 48 HG3 0.03 0.23 0.05 -0.04 2.34 2.61 2da9A1 LEU 49 H 0.04 0.41 0.17 -0.55 8.37 8.44 2da9A1 LEU 49 HA -0.01 0.10 0.85 -0.75 4.35 4.53 2da9A1 LEU 49 HB2 -0.01 -0.00 -0.29 -0.04 1.64 1.30 2da9A1 LEU 49 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 2da9A1 LEU 49 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 2da9A1 LEU 49 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.86 2da9A1 LEU 49 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.79 2da9A1 ASN 50 H -0.01 0.17 0.14 -0.55 8.53 8.30 2da9A1 ASN 50 HA 0.00 0.03 0.34 -0.75 4.76 4.38 2da9A1 ASN 50 HB2 0.01 0.19 -0.22 -0.04 2.88 2.82 2da9A1 ASN 50 HB3 0.01 0.03 0.22 -0.04 2.79 3.00 2da9A1 ASN 50 HD21 0.01 0.07 -0.16 -0.04 7.03 6.91 2da9A1 ASN 50 HD22 0.00 0.00 -0.04 -0.04 7.74 7.67 2da9A1 GLY 51 H 0.01 -0.00 -0.19 -0.55 8.43 7.70 2da9A1 GLY 51 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2da9A1 GLY 51 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 2da9A1 ARG 52 H 0.02 -0.03 -0.14 -0.55 8.46 7.75 2da9A1 ARG 52 HA 0.02 0.16 0.75 -0.75 4.34 4.53 2da9A1 ARG 52 HB2 0.04 0.14 0.01 -0.04 1.90 2.05 2da9A1 ARG 52 HB3 0.04 -0.03 0.04 -0.04 1.80 1.80 2da9A1 ARG 52 HG2 0.02 0.10 -0.03 -0.04 1.67 1.72 2da9A1 ARG 52 HG3 0.02 0.20 -0.36 -0.04 1.67 1.49 2da9A1 ARG 52 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 2da9A1 ARG 52 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 2da9A1 ARG 53 H 0.03 0.24 0.09 -0.55 8.46 8.27 2da9A1 ARG 53 HA 0.06 0.25 0.97 -0.75 4.34 4.86 2da9A1 ARG 53 HB2 0.02 -0.03 0.07 -0.04 1.90 1.93 2da9A1 ARG 53 HB3 0.03 0.00 -0.00 -0.04 1.80 1.78 2da9A1 ARG 53 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 2da9A1 ARG 53 HG3 0.02 -0.04 -0.31 -0.04 1.67 1.30 2da9A1 ARG 53 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2da9A1 ARG 53 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 2da9A1 GLY 54 H 0.10 0.38 0.25 -0.55 8.43 8.61 2da9A1 GLY 54 HA2 0.05 0.07 0.77 -0.51 4.01 4.39 2da9A1 GLY 54 HA3 0.09 0.15 0.25 -0.51 4.01 4.00 2da9A1 VAL 55 H 0.05 0.51 0.26 -0.55 8.24 8.51 2da9A1 VAL 55 HA -0.09 0.20 0.77 -0.75 4.13 4.26 2da9A1 VAL 55 HB 0.04 -0.05 0.08 -0.04 2.12 2.15 2da9A1 VAL 55 HG13 -0.05 0.00 -0.06 -0.04 0.97 0.83 2da9A1 VAL 55 HG23 0.03 -0.04 -0.14 -0.04 0.95 0.76 2da9A1 PHE 56 H -0.24 0.45 0.41 -0.55 8.34 8.40 2da9A1 PHE 56 HA -0.04 0.08 0.59 -0.75 4.62 4.49 2da9A1 PHE 56 HB2 -0.09 0.04 -0.02 -0.04 3.15 3.05 2da9A1 PHE 56 HB3 0.07 0.10 -0.19 -0.04 3.06 3.00 2da9A1 PHE 56 HD2 0.07 0.04 -0.61 -0.04 7.28 6.74 2da9A1 PHE 56 HE2 0.26 -0.05 -0.33 -0.04 7.38 7.22 2da9A1 PHE 56 HZ 0.15 0.02 -0.34 -0.04 7.32 7.11 2da9A1 PRO 57 HA -0.54 0.37 0.67 -0.51 4.44 4.43 2da9A1 PRO 57 HB2 -0.29 -0.11 0.11 -0.04 2.28 1.94 2da9A1 PRO 57 HB3 -0.68 0.06 0.16 -0.04 2.02 1.52 2da9A1 PRO 57 HG2 -1.08 0.02 0.14 -0.04 2.03 1.06 2da9A1 PRO 57 HG3 -1.93 0.07 0.10 -0.04 2.03 0.23 2da9A1 PRO 57 HD2 -0.65 0.16 0.19 -0.04 3.68 3.33 2da9A1 PRO 57 HD3 -0.86 0.11 0.17 -0.04 3.65 3.03 2da9A1 ASP 58 H -0.36 0.40 -0.05 -0.55 8.40 7.85 2da9A1 ASP 58 HA 0.34 0.06 0.16 -0.75 4.63 4.43 2da9A1 ASP 58 HB2 -1.53 0.06 -0.15 -0.04 2.71 1.06 2da9A1 ASP 58 HB3 -0.85 -0.21 -0.04 -0.04 2.70 1.56 2da9A1 ASN 59 H -0.28 0.04 -0.19 -0.55 8.53 7.55 2da9A1 ASN 59 HA -0.16 0.06 0.32 -0.75 4.76 4.23 2da9A1 ASN 59 HB2 -0.20 -0.05 0.09 -0.04 2.88 2.68 2da9A1 ASN 59 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 2da9A1 ASN 59 HD21 -0.10 -0.02 -0.08 -0.04 7.03 6.79 2da9A1 ASN 59 HD22 -0.21 -0.00 -0.06 -0.04 7.74 7.42 2da9A1 PHE 60 H 0.24 0.11 -0.36 -0.55 8.34 7.78 2da9A1 PHE 60 HA -0.14 -0.03 0.36 -0.75 4.62 4.05 2da9A1 PHE 60 HB2 -0.10 0.24 0.11 -0.04 3.15 3.36 2da9A1 PHE 60 HB3 0.03 0.05 -0.06 -0.04 3.06 3.03 2da9A1 PHE 60 HD2 0.02 0.01 -0.23 -0.04 7.28 7.04 2da9A1 PHE 60 HE2 0.14 0.12 0.01 -0.04 7.38 7.61 2da9A1 PHE 60 HZ 0.19 -0.02 0.01 -0.04 7.32 7.46 2da9A1 VAL 61 H 0.12 0.30 -0.28 -0.55 8.24 7.84 2da9A1 VAL 61 HA 0.05 -0.00 0.88 -0.75 4.13 4.30 2da9A1 VAL 61 HB 0.01 -0.06 -0.05 -0.04 2.12 1.98 2da9A1 VAL 61 HG13 -0.23 -0.03 -0.24 -0.04 0.97 0.44 2da9A1 VAL 61 HG23 0.34 -0.00 -0.20 -0.04 0.95 1.04 2da9A1 LYS 62 H 0.07 0.28 0.17 -0.55 8.42 8.39 2da9A1 LYS 62 HA 0.14 0.17 0.74 -0.75 4.32 4.61 2da9A1 LYS 62 HB2 0.04 0.01 -0.00 -0.04 1.87 1.87 2da9A1 LYS 62 HB3 0.05 0.00 -0.02 -0.04 1.79 1.78 2da9A1 LYS 62 HG2 -0.02 0.34 -0.33 -0.04 1.46 1.41 2da9A1 LYS 62 HG3 -0.02 -0.05 -0.09 -0.04 1.46 1.26 2da9A1 LYS 62 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2da9A1 LYS 62 HD3 0.04 -0.03 0.11 -0.04 1.68 1.75 2da9A1 LYS 62 HE2 -0.09 0.14 0.01 -0.04 2.99 3.01 2da9A1 LYS 62 HE3 -0.05 -0.05 -0.01 -0.04 2.99 2.85 2da9A1 LEU 63 H 0.12 0.17 0.12 -0.55 8.37 8.24 2da9A1 LEU 63 HA 0.04 0.15 0.79 -0.75 4.35 4.57 2da9A1 LEU 63 HB2 0.10 -0.03 0.13 -0.04 1.64 1.80 2da9A1 LEU 63 HB3 0.02 0.08 -0.08 -0.04 1.64 1.62 2da9A1 LEU 63 HG -0.03 -0.00 -0.04 -0.04 1.64 1.54 2da9A1 LEU 63 HD13 -0.16 0.03 -0.05 -0.04 0.93 0.70 2da9A1 LEU 63 HD23 0.06 -0.04 -0.24 -0.04 0.89 0.62 2da9A1 LEU 64 H 0.04 0.45 0.32 -0.55 8.37 8.63 2da9A1 LEU 64 HA 0.03 0.05 0.64 -0.75 4.35 4.32 2da9A1 LEU 64 HB2 0.06 0.08 0.05 -0.04 1.64 1.80 2da9A1 LEU 64 HB3 0.04 -0.05 -0.07 -0.04 1.64 1.52 2da9A1 LEU 64 HG 0.05 -0.06 0.01 -0.04 1.64 1.61 2da9A1 LEU 64 HD13 0.10 -0.02 -0.24 -0.04 0.93 0.72 2da9A1 LEU 64 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 2da9A1 SER 65 H 0.02 0.11 0.17 -0.55 8.46 8.21 2da9A1 SER 65 HA 0.01 0.12 0.52 -0.75 4.49 4.39 2da9A1 SER 65 HB2 0.01 -0.04 0.18 -0.04 3.95 4.06 2da9A1 SER 65 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2da9A1 GLY 66 H 0.01 0.06 0.03 -0.55 8.43 7.98 2da9A1 GLY 66 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 2da9A1 GLY 66 HA3 -0.01 0.12 0.34 -0.51 4.01 3.95 2da9A1 PRO 67 HA 0.00 -0.02 0.47 -0.51 4.44 4.38 2da9A1 PRO 67 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.24 2da9A1 PRO 67 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 2da9A1 PRO 67 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 2da9A1 PRO 67 HG3 -0.04 0.03 0.05 -0.04 2.03 2.03 2da9A1 PRO 67 HD2 -0.03 0.15 0.18 -0.04 3.68 3.93 2da9A1 PRO 67 HD3 -0.03 0.09 0.10 -0.04 3.65 3.77 2da9A1 SER 68 H 0.00 0.06 0.25 -0.55 8.46 8.22 2da9A1 SER 68 HA -0.00 0.20 0.76 -0.75 4.49 4.69 2da9A1 SER 68 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 2da9A1 SER 68 HB3 0.00 -0.08 0.16 -0.04 3.93 3.98 2da9A1 SER 69 H 0.00 0.04 0.17 -0.55 8.46 8.12 2da9A1 SER 69 HA 0.00 0.25 0.88 -0.75 4.49 4.87 2da9A1 SER 69 HB2 0.00 -0.06 0.10 -0.04 3.95 3.94 2da9A1 SER 69 HB3 0.00 0.05 -0.06 -0.04 3.93 3.89 2da9A1 GLY 70 H 0.00 0.12 0.04 -0.55 8.43 8.05 2da9A1 GLY 70 HA2 0.01 0.08 0.17 -0.51 4.01 3.76 2da9A1 GLY 70 HA3 0.00 0.14 0.24 -0.51 4.01 3.89