============================================================================= 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 7.944 -5.995 3.827 -99.200 -91.000 PHE 14 1.000 10.277 12.224 -4.459 -99.200 -91.000 TYR 16 0.840 0.445 12.129 0.503 -99.200 -91.000 TRP 44 1.040 -5.214 7.471 -6.764 -99.200 -91.000 TRP6 44 1.020 -5.021 9.219 -5.192 -99.200 -91.000 TRP 45 1.040 -0.938 0.487 -5.613 -99.200 -91.000 TRP6 45 1.020 1.262 0.489 -6.466 -99.200 -91.000 PHE 56 1.000 0.639 3.576 -0.254 -99.200 -91.000 PHE 60 1.000 4.036 11.882 -2.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da9A4 GLY 1 HA2 0.01 0.02 0.13 -0.51 4.01 3.65 2da9A4 GLY 1 HA3 0.00 -0.12 0.21 -0.51 4.01 3.59 2da9A4 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 2da9A4 SER 2 HA 0.02 0.09 0.31 -0.75 4.49 4.16 2da9A4 SER 2 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.90 2da9A4 SER 2 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.79 2da9A4 SER 3 H -0.02 0.03 -0.16 -0.55 8.46 7.76 2da9A4 SER 3 HA -0.01 -0.02 0.24 -0.75 4.49 3.93 2da9A4 SER 3 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 2da9A4 SER 3 HB3 -0.00 0.06 -0.26 -0.04 3.93 3.69 2da9A4 GLY 4 H -0.03 -0.13 -0.32 -0.55 8.43 7.39 2da9A4 GLY 4 HA2 -0.04 -0.14 0.33 -0.51 4.01 3.65 2da9A4 GLY 4 HA3 -0.02 0.21 0.65 -0.51 4.01 4.34 2da9A4 SER 5 H -0.06 -0.07 0.05 -0.55 8.46 7.84 2da9A4 SER 5 HA 0.03 0.11 0.34 -0.75 4.49 4.22 2da9A4 SER 5 HB2 0.15 -0.10 0.02 -0.04 3.95 3.98 2da9A4 SER 5 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 2da9A4 SER 6 H 0.05 0.00 0.14 -0.55 8.46 8.11 2da9A4 SER 6 HA 0.01 0.19 0.65 -0.75 4.49 4.58 2da9A4 SER 6 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 2da9A4 SER 6 HB3 0.02 -0.11 0.17 -0.04 3.93 3.97 2da9A4 GLY 7 H 0.05 -0.08 0.03 -0.55 8.43 7.87 2da9A4 GLY 7 HA2 -0.01 0.19 0.71 -0.51 4.01 4.40 2da9A4 GLY 7 HA3 0.01 0.29 0.42 -0.51 4.01 4.21 2da9A4 ASP 8 H -0.02 0.21 0.22 -0.55 8.40 8.26 2da9A4 ASP 8 HA 0.07 0.22 0.92 -0.75 4.63 5.08 2da9A4 ASP 8 HB2 -0.07 0.02 -0.02 -0.04 2.71 2.61 2da9A4 ASP 8 HB3 -0.08 -0.03 -0.03 -0.04 2.70 2.52 2da9A4 TYR 9 H 0.19 0.19 0.13 -0.55 8.29 8.25 2da9A4 TYR 9 HA -0.02 0.13 0.65 -0.75 4.56 4.58 2da9A4 TYR 9 HB2 -0.01 0.01 0.11 -0.04 3.06 3.12 2da9A4 TYR 9 HB3 -0.01 -0.00 -0.10 -0.04 2.98 2.83 2da9A4 TYR 9 HD2 -0.01 -0.05 -0.25 -0.04 7.15 6.81 2da9A4 TYR 9 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 2da9A4 CYS 10 H -0.06 0.39 0.18 -0.55 8.50 8.46 2da9A4 CYS 10 HA 0.05 0.20 1.14 -0.75 4.58 5.20 2da9A4 CYS 10 HB2 -0.01 0.01 0.13 -0.04 2.97 3.07 2da9A4 CYS 10 HB3 0.07 0.03 -0.00 -0.04 2.97 3.02 2da9A4 LYS 11 H 0.04 0.25 0.18 -0.55 8.42 8.33 2da9A4 LYS 11 HA 0.00 0.06 0.61 -0.75 4.32 4.24 2da9A4 LYS 11 HB2 0.04 -0.02 0.00 -0.04 1.87 1.85 2da9A4 LYS 11 HB3 0.04 0.02 0.07 -0.04 1.79 1.87 2da9A4 LYS 11 HG2 0.02 0.09 -0.40 -0.04 1.46 1.13 2da9A4 LYS 11 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 2da9A4 LYS 11 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.59 2da9A4 LYS 11 HD3 0.03 -0.00 -0.12 -0.04 1.68 1.55 2da9A4 LYS 11 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.87 2da9A4 LYS 11 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 2da9A4 VAL 12 H -0.01 0.29 0.20 -0.55 8.24 8.17 2da9A4 VAL 12 HA 0.03 0.17 0.73 -0.75 4.13 4.30 2da9A4 VAL 12 HB 0.00 -0.07 0.26 -0.04 2.12 2.27 2da9A4 VAL 12 HG13 0.08 -0.01 -0.39 -0.04 0.97 0.61 2da9A4 VAL 12 HG23 -0.09 -0.02 0.03 -0.04 0.95 0.83 2da9A4 ILE 13 H 0.11 0.33 0.24 -0.55 8.25 8.38 2da9A4 ILE 13 HA 0.04 0.10 0.76 -0.75 4.18 4.32 2da9A4 ILE 13 HB 0.14 -0.01 -0.00 -0.04 1.89 1.97 2da9A4 ILE 13 HG12 0.32 0.01 0.00 -0.04 1.49 1.78 2da9A4 ILE 13 HG13 0.21 -0.00 -0.08 -0.04 1.21 1.30 2da9A4 ILE 13 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 2da9A4 ILE 13 HD13 0.08 0.04 -0.15 -0.04 0.88 0.82 2da9A4 PHE 14 H 0.25 0.28 0.12 -0.55 8.34 8.44 2da9A4 PHE 14 HA -0.03 0.22 0.95 -0.75 4.62 5.00 2da9A4 PHE 14 HB2 -0.25 -0.00 0.15 -0.04 3.15 3.01 2da9A4 PHE 14 HB3 -0.39 0.05 -0.06 -0.04 3.06 2.62 2da9A4 PHE 14 HD2 -0.21 -0.05 -0.14 -0.04 7.28 6.84 2da9A4 PHE 14 HE2 -0.11 -0.02 -0.04 -0.04 7.38 7.17 2da9A4 PHE 14 HZ -0.09 -0.03 -0.02 -0.04 7.32 7.14 2da9A4 PRO 15 HA 0.16 0.03 0.40 -0.51 4.44 4.52 2da9A4 PRO 15 HB2 0.08 0.07 0.01 -0.04 2.28 2.40 2da9A4 PRO 15 HB3 0.04 -0.12 0.16 -0.04 2.02 2.06 2da9A4 PRO 15 HG2 0.06 0.03 0.14 -0.04 2.03 2.22 2da9A4 PRO 15 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2da9A4 PRO 15 HD2 -0.16 0.08 0.26 -0.04 3.68 3.82 2da9A4 PRO 15 HD3 -0.11 0.20 0.19 -0.04 3.65 3.89 2da9A4 TYR 16 H 0.23 0.48 0.30 -0.55 8.29 8.75 2da9A4 TYR 16 HA 0.13 0.16 0.92 -0.75 4.56 5.02 2da9A4 TYR 16 HB2 -0.17 0.06 -0.08 -0.04 3.06 2.83 2da9A4 TYR 16 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.96 2da9A4 TYR 16 HD2 -0.32 0.11 0.01 -0.04 7.15 6.92 2da9A4 TYR 16 HE2 -0.10 -0.03 0.00 -0.04 6.85 6.68 2da9A4 GLU 17 H -1.01 0.18 0.11 -0.55 8.60 7.33 2da9A4 GLU 17 HA -0.22 0.15 0.96 -0.75 4.29 4.43 2da9A4 GLU 17 HB2 -0.24 -0.03 0.08 -0.04 2.09 1.85 2da9A4 GLU 17 HB3 -0.17 0.07 -0.10 -0.04 1.99 1.75 2da9A4 GLU 17 HG2 -0.07 0.09 -0.10 -0.04 2.34 2.21 2da9A4 GLU 17 HG3 -0.06 -0.02 -0.25 -0.04 2.34 1.97 2da9A4 ALA 18 H -0.15 0.14 -0.08 -0.55 8.40 7.77 2da9A4 ALA 18 HA -0.01 -0.08 0.25 -0.75 4.34 3.75 2da9A4 ALA 18 HB3 0.03 0.07 -0.39 -0.04 1.41 1.08 2da9A4 GLN 19 H -0.02 0.07 0.27 -0.55 8.47 8.24 2da9A4 GLN 19 HA -0.04 0.10 0.43 -0.75 4.36 4.10 2da9A4 GLN 19 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 2da9A4 GLN 19 HB3 0.07 -0.11 0.14 -0.04 2.02 2.08 2da9A4 GLN 19 HG2 0.02 -0.01 -0.18 -0.04 2.40 2.19 2da9A4 GLN 19 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 2da9A4 GLN 19 HE21 0.05 -0.01 0.00 -0.04 6.97 6.97 2da9A4 GLN 19 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2da9A4 ASN 20 H 0.05 -0.02 -0.06 -0.55 8.53 7.95 2da9A4 ASN 20 HA 0.01 0.29 0.87 -0.75 4.76 5.18 2da9A4 ASN 20 HB2 0.02 -0.13 -0.00 -0.04 2.88 2.73 2da9A4 ASN 20 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 2da9A4 ASN 20 HD21 0.04 0.06 -0.04 -0.04 7.03 7.04 2da9A4 ASN 20 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.67 2da9A4 ASP 21 H 0.01 0.11 0.13 -0.55 8.40 8.10 2da9A4 ASP 21 HA 0.02 0.17 0.38 -0.75 4.63 4.44 2da9A4 ASP 21 HB2 0.01 0.02 0.14 -0.04 2.71 2.83 2da9A4 ASP 21 HB3 0.01 -0.12 0.17 -0.04 2.70 2.72 2da9A4 ASP 22 H 0.01 -0.01 -0.02 -0.55 8.40 7.83 2da9A4 ASP 22 HA 0.02 0.12 0.40 -0.75 4.63 4.42 2da9A4 ASP 22 HB2 0.01 -0.06 0.03 -0.04 2.71 2.64 2da9A4 ASP 22 HB3 -0.00 -0.00 0.07 -0.04 2.70 2.72 2da9A4 GLU 23 H 0.06 -0.13 -0.48 -0.55 8.60 7.51 2da9A4 GLU 23 HA 0.16 0.11 0.42 -0.75 4.29 4.23 2da9A4 GLU 23 HB2 0.10 0.11 0.02 -0.04 2.09 2.28 2da9A4 GLU 23 HB3 0.24 0.05 0.04 -0.04 1.99 2.28 2da9A4 GLU 23 HG2 0.13 -0.06 -0.01 -0.04 2.34 2.36 2da9A4 GLU 23 HG3 0.17 -0.16 0.07 -0.04 2.34 2.38 2da9A4 LEU 24 H 0.25 0.50 0.24 -0.55 8.37 8.81 2da9A4 LEU 24 HA 0.10 0.23 0.87 -0.75 4.35 4.80 2da9A4 LEU 24 HB2 0.16 -0.01 -0.10 -0.04 1.64 1.66 2da9A4 LEU 24 HB3 0.29 0.02 -0.12 -0.04 1.64 1.79 2da9A4 LEU 24 HG 0.10 0.09 -0.41 -0.04 1.64 1.38 2da9A4 LEU 24 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2da9A4 LEU 24 HD23 0.14 -0.01 -0.25 -0.04 0.89 0.73 2da9A4 THR 25 H 0.06 0.21 0.10 -0.55 8.28 8.10 2da9A4 THR 25 HA 0.05 0.02 0.71 -0.75 4.39 4.41 2da9A4 THR 25 HB 0.02 0.01 0.13 -0.04 4.32 4.44 2da9A4 THR 25 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 2da9A4 ILE 26 H 0.09 0.32 0.22 -0.55 8.25 8.33 2da9A4 ILE 26 HA 0.02 0.16 0.86 -0.75 4.18 4.46 2da9A4 ILE 26 HB -0.01 0.03 -0.01 -0.04 1.89 1.85 2da9A4 ILE 26 HG12 0.17 0.01 0.02 -0.04 1.49 1.64 2da9A4 ILE 26 HG13 0.15 -0.09 -0.08 -0.04 1.21 1.15 2da9A4 ILE 26 HG23 -0.06 0.04 -0.39 -0.04 0.93 0.48 2da9A4 ILE 26 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 2da9A4 LYS 27 H 0.02 0.21 0.10 -0.55 8.42 8.19 2da9A4 LYS 27 HA 0.05 0.12 0.88 -0.75 4.32 4.61 2da9A4 LYS 27 HB2 0.01 0.01 -0.11 -0.04 1.87 1.74 2da9A4 LYS 27 HB3 0.01 0.05 -0.03 -0.04 1.79 1.77 2da9A4 LYS 27 HG2 0.02 0.03 -0.08 -0.04 1.46 1.39 2da9A4 LYS 27 HG3 0.02 -0.06 -0.55 -0.04 1.46 0.82 2da9A4 LYS 27 HD2 0.00 -0.00 -0.11 -0.04 1.69 1.54 2da9A4 LYS 27 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 2da9A4 LYS 27 HE2 0.01 0.00 -0.16 -0.04 2.99 2.79 2da9A4 LYS 27 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 2da9A4 GLU 28 H 0.02 0.11 0.01 -0.55 8.60 8.19 2da9A4 GLU 28 HA 0.01 0.19 0.19 -0.75 4.29 3.92 2da9A4 GLU 28 HB2 -0.04 0.03 -0.03 -0.04 2.09 2.01 2da9A4 GLU 28 HB3 -0.03 -0.06 0.15 -0.04 1.99 2.01 2da9A4 GLU 28 HG2 -0.03 -0.05 -0.18 -0.04 2.34 2.05 2da9A4 GLU 28 HG3 -0.04 0.09 0.09 -0.04 2.34 2.45 2da9A4 GLY 29 H 0.01 0.34 0.40 -0.55 8.43 8.63 2da9A4 GLY 29 HA2 0.00 -0.04 0.32 -0.51 4.01 3.78 2da9A4 GLY 29 HA3 -0.00 0.19 0.95 -0.51 4.01 4.64 2da9A4 ASP 30 H -0.00 0.09 0.27 -0.55 8.40 8.21 2da9A4 ASP 30 HA -0.01 0.08 0.71 -0.75 4.63 4.66 2da9A4 ASP 30 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 2da9A4 ASP 30 HB3 -0.03 0.00 -0.01 -0.04 2.70 2.63 2da9A4 ILE 31 H -0.04 0.17 0.14 -0.55 8.25 7.97 2da9A4 ILE 31 HA -0.06 0.27 0.77 -0.75 4.18 4.40 2da9A4 ILE 31 HB -0.09 0.00 0.12 -0.04 1.89 1.88 2da9A4 ILE 31 HG12 0.11 0.01 -0.10 -0.04 1.49 1.48 2da9A4 ILE 31 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.00 2da9A4 ILE 31 HG23 -0.29 0.01 -0.22 -0.04 0.93 0.38 2da9A4 ILE 31 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 2da9A4 VAL 32 H -0.13 0.74 0.38 -0.55 8.24 8.68 2da9A4 VAL 32 HA -0.14 0.21 0.92 -0.75 4.13 4.36 2da9A4 VAL 32 HB -0.20 0.01 0.06 -0.04 2.12 1.94 2da9A4 VAL 32 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 2da9A4 VAL 32 HG23 -0.15 0.03 -0.20 -0.04 0.95 0.59 2da9A4 THR 33 H -0.16 0.35 0.23 -0.55 8.28 8.16 2da9A4 THR 33 HA -0.17 0.17 0.58 -0.75 4.39 4.21 2da9A4 THR 33 HB -0.06 -0.03 0.20 -0.04 4.32 4.40 2da9A4 THR 33 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 2da9A4 LEU 34 H -0.03 0.79 0.40 -0.55 8.37 8.99 2da9A4 LEU 34 HA 0.04 0.05 0.42 -0.75 4.35 4.10 2da9A4 LEU 34 HB2 -0.13 0.12 0.17 -0.04 1.64 1.76 2da9A4 LEU 34 HB3 -0.13 -0.17 0.17 -0.04 1.64 1.47 2da9A4 LEU 34 HG -0.27 0.04 -0.23 -0.04 1.64 1.14 2da9A4 LEU 34 HD13 -0.29 0.01 -0.14 -0.04 0.93 0.47 2da9A4 LEU 34 HD23 -0.66 -0.02 -0.08 -0.04 0.89 0.09 2da9A4 ILE 35 H 0.03 0.47 0.56 -0.55 8.25 8.75 2da9A4 ILE 35 HA 0.00 0.06 0.60 -0.75 4.18 4.08 2da9A4 ILE 35 HB 0.02 0.00 0.01 -0.04 1.89 1.88 2da9A4 ILE 35 HG12 0.04 0.01 0.06 -0.04 1.49 1.55 2da9A4 ILE 35 HG13 0.04 0.02 -0.22 -0.04 1.21 1.00 2da9A4 ILE 35 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2da9A4 ILE 35 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 2da9A4 ASN 36 H -0.02 0.34 0.19 -0.55 8.53 8.50 2da9A4 ASN 36 HA -0.02 0.15 0.83 -0.75 4.76 4.97 2da9A4 ASN 36 HB2 -0.00 -0.03 -0.17 -0.04 2.88 2.65 2da9A4 ASN 36 HB3 0.01 -0.01 0.02 -0.04 2.79 2.76 2da9A4 ASN 36 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2da9A4 ASN 36 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 2da9A4 LYS 37 H -0.02 0.13 0.10 -0.55 8.42 8.07 2da9A4 LYS 37 HA -0.07 0.03 0.47 -0.75 4.32 3.99 2da9A4 LYS 37 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 2da9A4 LYS 37 HB3 0.15 0.14 0.07 -0.04 1.79 2.11 2da9A4 LYS 37 HG2 -0.17 -0.04 -0.01 -0.04 1.46 1.19 2da9A4 LYS 37 HG3 -0.03 0.03 0.02 -0.04 1.46 1.43 2da9A4 LYS 37 HD2 0.14 0.05 0.03 -0.04 1.69 1.88 2da9A4 LYS 37 HD3 -0.30 -0.03 0.06 -0.04 1.68 1.37 2da9A4 LYS 37 HE2 -0.46 -0.03 -0.03 -0.04 2.99 2.43 2da9A4 LYS 37 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.84 2da9A4 ASP 38 H 0.59 0.12 0.21 -0.55 8.40 8.78 2da9A4 ASP 38 HA 0.15 0.10 0.76 -0.75 4.63 4.89 2da9A4 ASP 38 HB2 0.28 -0.07 -0.19 -0.04 2.71 2.68 2da9A4 ASP 38 HB3 0.14 0.10 0.19 -0.04 2.70 3.09 2da9A4 CYS 39 H 0.06 0.04 0.12 -0.55 8.50 8.17 2da9A4 CYS 39 HA 0.05 0.07 0.33 -0.75 4.58 4.27 2da9A4 CYS 39 HB2 0.01 0.01 0.11 -0.04 2.97 3.06 2da9A4 CYS 39 HB3 0.02 -0.05 0.12 -0.04 2.97 3.01 2da9A4 ILE 40 H 0.04 0.10 0.14 -0.55 8.25 7.98 2da9A4 ILE 40 HA 0.05 0.07 0.32 -0.75 4.18 3.87 2da9A4 ILE 40 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 2da9A4 ILE 40 HG12 0.03 -0.06 0.14 -0.04 1.49 1.56 2da9A4 ILE 40 HG13 0.02 0.02 0.05 -0.04 1.21 1.26 2da9A4 ILE 40 HG23 0.02 0.00 -0.02 -0.04 0.93 0.90 2da9A4 ILE 40 HD13 0.03 0.02 0.05 -0.04 0.88 0.94 2da9A4 ASP 41 H 0.04 -0.17 -0.94 -0.55 8.40 6.78 2da9A4 ASP 41 HA 0.02 -0.01 0.48 -0.75 4.63 4.37 2da9A4 ASP 41 HB2 0.08 -0.06 0.01 -0.04 2.71 2.71 2da9A4 ASP 41 HB3 0.10 0.06 -0.03 -0.04 2.70 2.79 2da9A4 VAL 42 H -0.03 0.09 0.25 -0.55 8.24 8.00 2da9A4 VAL 42 HA -0.21 0.16 0.72 -0.75 4.13 4.04 2da9A4 VAL 42 HB -0.12 -0.02 0.11 -0.04 2.12 2.05 2da9A4 VAL 42 HG13 -0.29 0.00 0.00 -0.04 0.97 0.64 2da9A4 VAL 42 HG23 -0.03 0.05 0.05 -0.04 0.95 0.99 2da9A4 GLY 43 H -0.65 0.20 0.20 -0.55 8.43 7.63 2da9A4 GLY 43 HA2 -0.53 -0.06 0.37 -0.51 4.01 3.28 2da9A4 GLY 43 HA3 -0.58 0.28 0.92 -0.51 4.01 4.12 2da9A4 TRP 44 H -0.36 0.25 0.08 -0.55 7.97 7.40 2da9A4 TRP 44 HA -0.26 0.24 1.03 -0.75 4.62 4.88 2da9A4 TRP 44 HB2 -0.16 0.04 0.01 -0.04 3.23 3.08 2da9A4 TRP 44 HB3 -0.14 -0.01 0.03 -0.04 3.23 3.06 2da9A4 TRP 44 HD1 -0.13 0.07 -0.26 -0.04 7.22 6.87 2da9A4 TRP 44 HE1 -0.08 0.02 -0.11 -0.04 10.20 10.00 2da9A4 TRP 44 HE3 -0.13 -0.03 -0.11 -0.04 7.59 7.29 2da9A4 TRP 44 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.32 2da9A4 TRP 44 HZ3 -0.08 -0.02 -0.08 -0.04 7.13 6.91 2da9A4 TRP 44 HH2 -0.04 0.00 -0.03 -0.04 7.19 7.08 2da9A4 TRP 45 H -0.07 0.36 0.34 -0.55 7.97 8.06 2da9A4 TRP 45 HA -0.17 0.10 0.53 -0.75 4.62 4.33 2da9A4 TRP 45 HB2 -0.33 -0.02 -0.21 -0.04 3.23 2.63 2da9A4 TRP 45 HB3 -0.32 0.03 -0.10 -0.04 3.23 2.79 2da9A4 TRP 45 HD1 -0.03 -0.07 0.34 -0.04 7.22 7.42 2da9A4 TRP 45 HE1 0.02 -0.02 0.14 -0.04 10.20 10.30 2da9A4 TRP 45 HE3 0.26 0.01 -0.17 -0.04 7.59 7.65 2da9A4 TRP 45 HZ2 0.03 0.03 0.00 -0.04 7.44 7.46 2da9A4 TRP 45 HZ3 0.08 0.05 -0.17 -0.04 7.13 7.05 2da9A4 TRP 45 HH2 0.03 0.01 -0.04 -0.04 7.19 7.16 2da9A4 GLU 46 H -0.03 0.42 0.20 -0.55 8.60 8.65 2da9A4 GLU 46 HA -0.19 0.32 1.09 -0.75 4.29 4.75 2da9A4 GLU 46 HB2 -0.02 -0.04 -0.05 -0.04 2.09 1.94 2da9A4 GLU 46 HB3 -0.00 -0.10 0.11 -0.04 1.99 1.95 2da9A4 GLU 46 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 2da9A4 GLU 46 HG3 0.01 0.09 -0.65 -0.04 2.34 1.76 2da9A4 GLY 47 H 0.28 0.51 0.26 -0.55 8.43 8.94 2da9A4 GLY 47 HA2 0.13 -0.00 1.01 -0.51 4.01 4.64 2da9A4 GLY 47 HA3 0.37 0.02 0.11 -0.51 4.01 4.01 2da9A4 GLU 48 H 0.05 0.48 0.25 -0.55 8.60 8.83 2da9A4 GLU 48 HA 0.05 0.51 1.14 -0.75 4.29 5.24 2da9A4 GLU 48 HB2 0.02 0.00 0.04 -0.04 2.09 2.12 2da9A4 GLU 48 HB3 0.00 -0.06 0.15 -0.04 1.99 2.03 2da9A4 GLU 48 HG2 0.03 0.16 -0.10 -0.04 2.34 2.38 2da9A4 GLU 48 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 2da9A4 LEU 49 H 0.03 0.60 0.27 -0.55 8.37 8.72 2da9A4 LEU 49 HA -0.02 0.09 0.87 -0.75 4.35 4.54 2da9A4 LEU 49 HB2 -0.01 -0.03 -0.26 -0.04 1.64 1.30 2da9A4 LEU 49 HB3 0.02 0.08 0.01 -0.04 1.64 1.71 2da9A4 LEU 49 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 2da9A4 LEU 49 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 2da9A4 LEU 49 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2da9A4 ASN 50 H -0.01 0.17 0.14 -0.55 8.53 8.29 2da9A4 ASN 50 HA 0.00 0.03 0.33 -0.75 4.76 4.37 2da9A4 ASN 50 HB2 0.01 0.11 -0.35 -0.04 2.88 2.60 2da9A4 ASN 50 HB3 0.01 0.04 0.24 -0.04 2.79 3.03 2da9A4 ASN 50 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2da9A4 ASN 50 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 2da9A4 GLY 51 H 0.01 -0.01 -0.24 -0.55 8.43 7.64 2da9A4 GLY 51 HA2 0.01 -0.02 0.23 -0.51 4.01 3.71 2da9A4 GLY 51 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 2da9A4 ARG 52 H 0.02 -0.03 -0.20 -0.55 8.46 7.70 2da9A4 ARG 52 HA 0.02 0.13 0.79 -0.75 4.34 4.54 2da9A4 ARG 52 HB2 0.03 0.22 0.07 -0.04 1.90 2.17 2da9A4 ARG 52 HB3 0.04 -0.00 -0.03 -0.04 1.80 1.77 2da9A4 ARG 52 HG2 0.02 0.09 0.02 -0.04 1.67 1.76 2da9A4 ARG 52 HG3 0.02 0.16 -0.26 -0.04 1.67 1.55 2da9A4 ARG 52 HD2 0.03 -0.04 0.01 -0.04 3.22 3.17 2da9A4 ARG 52 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 2da9A4 ARG 53 H 0.03 0.21 0.11 -0.55 8.46 8.27 2da9A4 ARG 53 HA 0.06 0.28 1.07 -0.75 4.34 4.99 2da9A4 ARG 53 HB2 0.03 -0.01 0.15 -0.04 1.90 2.02 2da9A4 ARG 53 HB3 0.03 -0.00 -0.01 -0.04 1.80 1.77 2da9A4 ARG 53 HG2 0.03 0.03 -0.11 -0.04 1.67 1.59 2da9A4 ARG 53 HG3 0.02 -0.07 -0.25 -0.04 1.67 1.33 2da9A4 ARG 53 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2da9A4 ARG 53 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2da9A4 GLY 54 H 0.10 0.41 0.27 -0.55 8.43 8.67 2da9A4 GLY 54 HA2 0.06 0.06 0.74 -0.51 4.01 4.35 2da9A4 GLY 54 HA3 0.10 0.22 0.26 -0.51 4.01 4.07 2da9A4 VAL 55 H 0.07 0.27 0.04 -0.55 8.24 8.07 2da9A4 VAL 55 HA -0.07 0.20 0.74 -0.75 4.13 4.25 2da9A4 VAL 55 HB 0.08 -0.05 0.05 -0.04 2.12 2.17 2da9A4 VAL 55 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 2da9A4 VAL 55 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.82 2da9A4 PHE 56 H -0.22 0.45 0.40 -0.55 8.34 8.41 2da9A4 PHE 56 HA -0.03 0.07 0.56 -0.75 4.62 4.47 2da9A4 PHE 56 HB2 -0.07 0.05 -0.03 -0.04 3.15 3.06 2da9A4 PHE 56 HB3 0.08 0.11 -0.19 -0.04 3.06 3.02 2da9A4 PHE 56 HD2 0.08 0.04 -0.60 -0.04 7.28 6.76 2da9A4 PHE 56 HE2 0.26 -0.06 -0.30 -0.04 7.38 7.24 2da9A4 PHE 56 HZ 0.14 -0.01 -0.34 -0.04 7.32 7.07 2da9A4 PRO 57 HA -0.57 0.38 0.68 -0.51 4.44 4.41 2da9A4 PRO 57 HB2 -0.19 -0.10 0.12 -0.04 2.28 2.06 2da9A4 PRO 57 HB3 -0.71 0.07 0.16 -0.04 2.02 1.51 2da9A4 PRO 57 HG2 -1.04 0.02 0.14 -0.04 2.03 1.11 2da9A4 PRO 57 HG3 -1.92 0.07 0.10 -0.04 2.03 0.25 2da9A4 PRO 57 HD2 -0.57 0.16 0.18 -0.04 3.68 3.42 2da9A4 PRO 57 HD3 -0.81 0.11 0.17 -0.04 3.65 3.08 2da9A4 ASP 58 H -0.35 0.39 -0.11 -0.55 8.40 7.78 2da9A4 ASP 58 HA 0.36 0.07 0.14 -0.75 4.63 4.45 2da9A4 ASP 58 HB2 -1.45 0.06 -0.13 -0.04 2.71 1.16 2da9A4 ASP 58 HB3 -0.78 -0.19 -0.05 -0.04 2.70 1.64 2da9A4 ASN 59 H -0.21 0.06 -0.38 -0.55 8.53 7.45 2da9A4 ASN 59 HA -0.13 0.10 0.38 -0.75 4.76 4.36 2da9A4 ASN 59 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.80 2da9A4 ASN 59 HB3 -0.22 0.04 0.02 -0.04 2.79 2.59 2da9A4 ASN 59 HD21 -0.20 0.02 0.04 -0.04 7.03 6.84 2da9A4 ASN 59 HD22 -0.25 0.02 0.04 -0.04 7.74 7.50 2da9A4 PHE 60 H 0.27 0.42 -0.32 -0.55 8.34 8.16 2da9A4 PHE 60 HA -0.06 0.03 0.48 -0.75 4.62 4.31 2da9A4 PHE 60 HB2 -0.10 0.16 0.07 -0.04 3.15 3.23 2da9A4 PHE 60 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 2da9A4 PHE 60 HD2 -0.02 0.01 -0.24 -0.04 7.28 7.00 2da9A4 PHE 60 HE2 0.06 0.07 -0.02 -0.04 7.38 7.45 2da9A4 PHE 60 HZ 0.11 -0.02 0.00 -0.04 7.32 7.37 2da9A4 VAL 61 H 0.11 0.53 -0.69 -0.55 8.24 7.64 2da9A4 VAL 61 HA 0.08 0.06 0.79 -0.75 4.13 4.31 2da9A4 VAL 61 HB 0.09 -0.09 -0.07 -0.04 2.12 2.01 2da9A4 VAL 61 HG13 -0.16 0.06 -0.36 -0.04 0.97 0.47 2da9A4 VAL 61 HG23 0.45 0.01 -0.23 -0.04 0.95 1.14 2da9A4 LYS 62 H 0.10 0.26 0.15 -0.55 8.42 8.38 2da9A4 LYS 62 HA 0.18 0.16 0.75 -0.75 4.32 4.66 2da9A4 LYS 62 HB2 0.07 -0.01 -0.03 -0.04 1.87 1.87 2da9A4 LYS 62 HB3 0.08 0.02 -0.07 -0.04 1.79 1.77 2da9A4 LYS 62 HG2 0.06 0.05 0.09 -0.04 1.46 1.63 2da9A4 LYS 62 HG3 0.05 0.04 -0.28 -0.04 1.46 1.22 2da9A4 LYS 62 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2da9A4 LYS 62 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2da9A4 LYS 62 HE2 0.05 0.01 -0.09 -0.04 2.99 2.93 2da9A4 LYS 62 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.89 2da9A4 LEU 63 H 0.15 0.17 0.11 -0.55 8.37 8.25 2da9A4 LEU 63 HA 0.04 0.10 0.71 -0.75 4.35 4.44 2da9A4 LEU 63 HB2 0.11 -0.03 0.17 -0.04 1.64 1.85 2da9A4 LEU 63 HB3 0.03 0.10 0.00 -0.04 1.64 1.73 2da9A4 LEU 63 HG -0.02 0.00 -0.01 -0.04 1.64 1.57 2da9A4 LEU 63 HD13 -0.16 0.02 -0.06 -0.04 0.93 0.69 2da9A4 LEU 63 HD23 -0.13 -0.00 -0.17 -0.04 0.89 0.54 2da9A4 LEU 64 H 0.05 0.36 0.36 -0.55 8.37 8.59 2da9A4 LEU 64 HA 0.04 0.07 0.50 -0.75 4.35 4.20 2da9A4 LEU 64 HB2 0.07 0.06 0.09 -0.04 1.64 1.81 2da9A4 LEU 64 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 2da9A4 LEU 64 HG 0.06 0.02 0.18 -0.04 1.64 1.86 2da9A4 LEU 64 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.75 2da9A4 LEU 64 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 2da9A4 SER 65 H 0.02 0.18 0.12 -0.55 8.46 8.23 2da9A4 SER 65 HA 0.00 0.09 0.74 -0.75 4.49 4.56 2da9A4 SER 65 HB2 0.02 0.09 -0.17 -0.04 3.95 3.84 2da9A4 SER 65 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2da9A4 GLY 66 H -0.01 0.16 0.02 -0.55 8.43 8.05 2da9A4 GLY 66 HA2 -0.01 0.18 0.70 -0.51 4.01 4.37 2da9A4 GLY 66 HA3 -0.01 0.04 0.32 -0.51 4.01 3.84 2da9A4 PRO 67 HA -0.02 0.06 0.45 -0.51 4.44 4.42 2da9A4 PRO 67 HB2 -0.02 0.06 -0.06 -0.04 2.28 2.21 2da9A4 PRO 67 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2da9A4 PRO 67 HG2 -0.03 0.00 0.12 -0.04 2.03 2.08 2da9A4 PRO 67 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2da9A4 PRO 67 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 2da9A4 PRO 67 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2da9A4 SER 68 H -0.02 0.17 0.18 -0.55 8.46 8.25 2da9A4 SER 68 HA -0.04 0.06 0.60 -0.75 4.49 4.36 2da9A4 SER 68 HB2 -0.02 0.08 0.11 -0.04 3.95 4.07 2da9A4 SER 68 HB3 -0.02 0.01 0.17 -0.04 3.93 4.06 2da9A4 SER 69 H -0.04 0.17 0.18 -0.55 8.46 8.22 2da9A4 SER 69 HA -0.03 0.03 0.28 -0.75 4.49 4.02 2da9A4 SER 69 HB2 -0.03 0.05 0.01 -0.04 3.95 3.94 2da9A4 SER 69 HB3 -0.05 -0.06 0.14 -0.04 3.93 3.92 2da9A4 GLY 70 H -0.02 -0.09 -0.59 -0.55 8.43 7.18 2da9A4 GLY 70 HA2 -0.01 0.04 0.09 -0.51 4.01 3.62 2da9A4 GLY 70 HA3 -0.01 0.26 0.75 -0.51 4.01 4.49