============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 2 0.840 -9.932 38.543 16.933 -99.200 -91.000 PHE 7 1.000 -9.066 28.208 11.506 -99.200 -91.000 PHE 8 1.000 -3.376 19.752 13.208 -99.200 -91.000 TYR 38 0.840 -0.407 -6.011 8.308 -99.200 -91.000 PHE 52 1.000 -4.319 4.425 -0.063 -99.200 -91.000 TYR 62 0.840 4.577 1.082 -3.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ahqA16 THR 1 HA -0.08 -0.05 0.22 -0.75 4.39 3.72 2ahqA16 THR 1 HB -0.10 -0.05 0.07 -0.04 4.32 4.20 2ahqA16 THR 1 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2ahqA16 TYR 2 H -0.67 0.11 0.10 -0.55 8.29 7.28 2ahqA16 TYR 2 HA 0.00 0.11 0.75 -0.75 4.56 4.66 2ahqA16 TYR 2 HB2 -0.00 -0.04 0.20 -0.04 3.06 3.17 2ahqA16 TYR 2 HB3 0.00 -0.05 0.08 -0.04 2.98 2.97 2ahqA16 TYR 2 HD2 0.00 0.08 -0.22 -0.04 7.15 6.98 2ahqA16 TYR 2 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2ahqA16 SER 3 H 0.21 0.06 0.14 -0.55 8.46 8.33 2ahqA16 SER 3 HA 0.12 0.27 0.91 -0.75 4.49 5.04 2ahqA16 SER 3 HB2 0.06 -0.00 0.07 -0.04 3.95 4.03 2ahqA16 SER 3 HB3 0.05 -0.08 0.16 -0.04 3.93 4.02 2ahqA16 LEU 4 H 0.05 0.07 0.09 -0.55 8.37 8.04 2ahqA16 LEU 4 HA 0.02 -0.05 0.42 -0.75 4.35 3.98 2ahqA16 LEU 4 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.57 2ahqA16 LEU 4 HB3 -0.00 0.14 -0.25 -0.04 1.64 1.48 2ahqA16 LEU 4 HG -0.04 -0.04 -0.14 -0.04 1.64 1.38 2ahqA16 LEU 4 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2ahqA16 LEU 4 HD23 -0.09 0.03 -0.03 -0.04 0.89 0.76 2ahqA16 ARG 5 H 0.01 0.16 0.05 -0.55 8.46 8.12 2ahqA16 ARG 5 HA -0.02 0.09 0.51 -0.75 4.34 4.17 2ahqA16 ARG 5 HB2 0.12 0.14 -0.42 -0.04 1.90 1.71 2ahqA16 ARG 5 HB3 0.07 -0.05 -0.03 -0.04 1.80 1.75 2ahqA16 ARG 5 HG2 0.13 -0.04 -0.08 -0.04 1.67 1.64 2ahqA16 ARG 5 HG3 0.10 0.00 -0.06 -0.04 1.67 1.67 2ahqA16 ARG 5 HD2 0.10 -0.03 0.07 -0.04 3.22 3.32 2ahqA16 ARG 5 HD3 0.22 0.19 0.05 -0.04 3.22 3.64 2ahqA16 THR 6 H -0.17 0.31 0.19 -0.55 8.28 8.07 2ahqA16 THR 6 HA 0.04 0.15 0.66 -0.75 4.39 4.49 2ahqA16 THR 6 HB -0.09 -0.01 -0.06 -0.04 4.32 4.12 2ahqA16 THR 6 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2ahqA16 PHE 7 H 0.15 0.28 0.17 -0.55 8.34 8.39 2ahqA16 PHE 7 HA 0.08 0.08 0.47 -0.75 4.62 4.48 2ahqA16 PHE 7 HB2 0.06 -0.06 -0.34 -0.04 3.15 2.77 2ahqA16 PHE 7 HB3 0.06 -0.02 -0.11 -0.04 3.06 2.95 2ahqA16 PHE 7 HD2 0.04 -0.08 -0.01 -0.04 7.28 7.19 2ahqA16 PHE 7 HE2 0.02 -0.02 0.02 -0.04 7.38 7.37 2ahqA16 PHE 7 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 2ahqA16 PHE 8 H 0.38 0.28 0.13 -0.55 8.34 8.58 2ahqA16 PHE 8 HA 0.08 0.00 0.43 -0.75 4.62 4.38 2ahqA16 PHE 8 HB2 0.06 0.10 -0.41 -0.04 3.15 2.86 2ahqA16 PHE 8 HB3 0.05 0.04 -0.08 -0.04 3.06 3.04 2ahqA16 PHE 8 HD2 0.04 0.11 -0.06 -0.04 7.28 7.33 2ahqA16 PHE 8 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2ahqA16 PHE 8 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 2ahqA16 VAL 9 H -0.53 0.09 0.04 -0.55 8.24 7.29 2ahqA16 VAL 9 HA -0.02 0.20 0.75 -0.75 4.13 4.31 2ahqA16 VAL 9 HB -0.11 -0.05 0.17 -0.04 2.12 2.09 2ahqA16 VAL 9 HG13 -0.07 0.03 -0.02 -0.04 0.97 0.86 2ahqA16 VAL 9 HG23 -0.31 0.05 0.07 -0.04 0.95 0.72 2ahqA16 ARG 10 H -0.20 0.03 0.06 -0.55 8.46 7.79 2ahqA16 ARG 10 HA 0.03 0.11 0.44 -0.75 4.34 4.17 2ahqA16 ARG 10 HB2 0.01 -0.02 -0.38 -0.04 1.90 1.47 2ahqA16 ARG 10 HB3 0.00 0.04 -0.02 -0.04 1.80 1.77 2ahqA16 ARG 10 HG2 0.09 -0.02 0.12 -0.04 1.67 1.81 2ahqA16 ARG 10 HG3 0.08 0.08 0.10 -0.04 1.67 1.88 2ahqA16 ARG 10 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 2ahqA16 ARG 10 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 2ahqA16 GLU 11 H -0.05 0.05 0.08 -0.55 8.60 8.14 2ahqA16 GLU 11 HA -0.04 0.01 0.41 -0.75 4.29 3.91 2ahqA16 GLU 11 HB2 -0.09 -0.08 -0.33 -0.04 2.09 1.55 2ahqA16 GLU 11 HB3 -0.02 0.13 0.30 -0.04 1.99 2.36 2ahqA16 GLU 11 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 2ahqA16 GLU 11 HG3 -0.04 -0.02 0.08 -0.04 2.34 2.32 2ahqA16 SER 12 H -0.01 0.33 0.18 -0.55 8.46 8.42 2ahqA16 SER 12 HA 0.02 0.07 0.34 -0.75 4.49 4.17 2ahqA16 SER 12 HB2 0.03 -0.04 0.09 -0.04 3.95 3.99 2ahqA16 SER 12 HB3 0.02 0.18 -0.37 -0.04 3.93 3.72 2ahqA16 ALA 13 H 0.07 0.14 0.06 -0.55 8.40 8.13 2ahqA16 ALA 13 HA -0.00 0.03 0.36 -0.75 4.34 3.97 2ahqA16 ALA 13 HB3 0.17 0.02 0.15 -0.04 1.41 1.71 2ahqA16 GLU 14 H 0.40 0.11 0.05 -0.55 8.60 8.61 2ahqA16 GLU 14 HA 0.18 0.04 0.30 -0.75 4.29 4.05 2ahqA16 GLU 14 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.06 2ahqA16 GLU 14 HB3 0.05 0.08 -0.12 -0.04 1.99 1.96 2ahqA16 GLU 14 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 2ahqA16 GLU 14 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2ahqA16 GLY 15 H 0.21 -0.08 -0.13 -0.55 8.43 7.88 2ahqA16 GLY 15 HA2 0.07 -0.02 0.27 -0.51 4.01 3.82 2ahqA16 GLY 15 HA3 0.04 0.24 0.87 -0.51 4.01 4.65 2ahqA16 LEU 16 H 0.02 -0.22 -0.30 -0.55 8.37 7.32 2ahqA16 LEU 16 HA -0.04 0.14 0.28 -0.75 4.35 3.97 2ahqA16 LEU 16 HB2 -0.12 0.01 0.09 -0.04 1.64 1.58 2ahqA16 LEU 16 HB3 -0.15 -0.13 0.07 -0.04 1.64 1.39 2ahqA16 LEU 16 HG -0.20 0.24 -0.41 -0.04 1.64 1.23 2ahqA16 LEU 16 HD13 -0.27 -0.04 -0.26 -0.04 0.93 0.32 2ahqA16 LEU 16 HD23 -0.78 -0.03 -0.13 -0.04 0.89 -0.09 2ahqA16 THR 17 H -0.06 0.05 0.16 -0.55 8.28 7.88 2ahqA16 THR 17 HA -0.02 0.30 0.73 -0.75 4.39 4.64 2ahqA16 THR 17 HB -0.01 -0.09 0.14 -0.04 4.32 4.32 2ahqA16 THR 17 HG23 -0.02 0.08 0.03 -0.04 1.22 1.27 2ahqA16 GLN 18 H -0.00 0.25 0.19 -0.55 8.47 8.36 2ahqA16 GLN 18 HA 0.03 0.12 0.37 -0.75 4.36 4.13 2ahqA16 GLN 18 HB2 0.05 0.06 0.07 -0.04 2.15 2.29 2ahqA16 GLN 18 HB3 0.03 0.08 0.14 -0.04 2.02 2.23 2ahqA16 GLN 18 HG2 0.01 0.09 0.06 -0.04 2.40 2.52 2ahqA16 GLN 18 HG3 0.01 -0.24 0.16 -0.04 2.39 2.27 2ahqA16 GLN 18 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 2ahqA16 GLN 18 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 2ahqA16 GLY 19 H 0.01 0.07 -0.16 -0.55 8.43 7.80 2ahqA16 GLY 19 HA2 0.07 0.16 0.47 -0.51 4.01 4.20 2ahqA16 GLY 19 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 2ahqA16 GLU 20 H -0.03 0.04 -0.29 -0.55 8.60 7.77 2ahqA16 GLU 20 HA -0.04 0.11 0.40 -0.75 4.29 4.01 2ahqA16 GLU 20 HB2 -0.08 -0.04 0.16 -0.04 2.09 2.09 2ahqA16 GLU 20 HB3 -0.10 0.03 -0.02 -0.04 1.99 1.86 2ahqA16 GLU 20 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.27 2ahqA16 GLU 20 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.31 2ahqA16 LEU 21 H -0.08 0.38 -0.44 -0.55 8.37 7.68 2ahqA16 LEU 21 HA -0.33 -0.01 0.28 -0.75 4.35 3.53 2ahqA16 LEU 21 HB2 -0.10 0.10 0.08 -0.04 1.64 1.68 2ahqA16 LEU 21 HB3 -0.35 0.08 -0.04 -0.04 1.64 1.29 2ahqA16 LEU 21 HG -0.21 0.02 -0.09 -0.04 1.64 1.32 2ahqA16 LEU 21 HD13 -0.38 -0.02 -0.04 -0.04 0.93 0.44 2ahqA16 LEU 21 HD23 -0.47 0.00 -0.12 -0.04 0.89 0.26 2ahqA16 MET 22 H 0.05 0.34 -0.45 -0.55 8.47 7.85 2ahqA16 MET 22 HA -0.13 0.01 0.35 -0.75 4.52 4.00 2ahqA16 MET 22 HB2 0.30 0.00 0.13 -0.04 2.15 2.54 2ahqA16 MET 22 HB3 0.07 0.13 0.16 -0.04 2.03 2.36 2ahqA16 MET 22 HG2 0.05 0.01 -0.20 -0.04 2.63 2.45 2ahqA16 MET 22 HG3 0.14 -0.04 -0.01 -0.04 2.56 2.60 2ahqA16 MET 22 HE3 0.14 -0.01 0.02 -0.04 2.10 2.21 2ahqA16 LYS 23 H -0.04 0.25 -0.08 -0.55 8.42 8.00 2ahqA16 LYS 23 HA -0.03 0.08 0.43 -0.75 4.32 4.04 2ahqA16 LYS 23 HB2 -0.02 0.00 0.10 -0.04 1.87 1.91 2ahqA16 LYS 23 HB3 -0.04 0.04 0.09 -0.04 1.79 1.84 2ahqA16 LYS 23 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.32 2ahqA16 LYS 23 HG3 -0.02 0.02 0.03 -0.04 1.46 1.46 2ahqA16 LYS 23 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2ahqA16 LYS 23 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2ahqA16 LYS 23 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.84 2ahqA16 LYS 23 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.83 2ahqA16 LEU 24 H -0.13 0.59 -0.26 -0.55 8.37 8.02 2ahqA16 LEU 24 HA -0.09 0.05 0.43 -0.75 4.35 3.98 2ahqA16 LEU 24 HB2 -0.20 0.07 -0.04 -0.04 1.64 1.43 2ahqA16 LEU 24 HB3 -0.26 0.04 0.05 -0.04 1.64 1.43 2ahqA16 LEU 24 HG -0.09 0.02 0.01 -0.04 1.64 1.54 2ahqA16 LEU 24 HD13 -0.38 -0.03 -0.04 -0.04 0.93 0.43 2ahqA16 LEU 24 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2ahqA16 ILE 25 H -0.21 0.80 -0.08 -0.55 8.25 8.21 2ahqA16 ILE 25 HA -0.13 -0.01 0.47 -0.75 4.18 3.76 2ahqA16 ILE 25 HB -0.31 0.19 0.19 -0.04 1.89 1.91 2ahqA16 ILE 25 HG12 -0.13 -0.07 -0.01 -0.04 1.49 1.23 2ahqA16 ILE 25 HG13 -0.29 -0.00 -0.04 -0.04 1.21 0.84 2ahqA16 ILE 25 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2ahqA16 ILE 25 HD13 -0.48 -0.03 -0.09 -0.04 0.88 0.24 2ahqA16 LYS 26 H -0.08 0.59 -0.08 -0.55 8.42 8.29 2ahqA16 LYS 26 HA -0.03 0.01 0.38 -0.75 4.32 3.93 2ahqA16 LYS 26 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 2ahqA16 LYS 26 HB3 -0.03 0.08 0.04 -0.04 1.79 1.84 2ahqA16 LYS 26 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2ahqA16 LYS 26 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 2ahqA16 LYS 26 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2ahqA16 LYS 26 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 2ahqA16 LYS 26 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2ahqA16 LYS 26 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2ahqA16 GLU 27 H -0.08 0.25 -0.71 -0.55 8.60 7.52 2ahqA16 GLU 27 HA -0.05 0.05 0.38 -0.75 4.29 3.91 2ahqA16 GLU 27 HB2 -0.07 0.10 0.23 -0.04 2.09 2.31 2ahqA16 GLU 27 HB3 -0.07 -0.04 -0.03 -0.04 1.99 1.81 2ahqA16 GLU 27 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.29 2ahqA16 GLU 27 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 2ahqA16 ILE 28 H -0.15 0.38 -0.23 -0.55 8.25 7.70 2ahqA16 ILE 28 HA -0.38 0.07 0.46 -0.75 4.18 3.58 2ahqA16 ILE 28 HB -0.23 0.19 0.20 -0.04 1.89 2.01 2ahqA16 ILE 28 HG12 -0.20 -0.06 0.01 -0.04 1.49 1.19 2ahqA16 ILE 28 HG13 -0.23 0.01 0.02 -0.04 1.21 0.97 2ahqA16 ILE 28 HG23 -0.93 -0.03 -0.12 -0.04 0.93 -0.19 2ahqA16 ILE 28 HD13 -0.07 0.02 0.02 -0.04 0.88 0.81 2ahqA16 VAL 29 H -0.12 0.31 -0.42 -0.55 8.24 7.46 2ahqA16 VAL 29 HA 0.21 -0.03 0.61 -0.75 4.13 4.16 2ahqA16 VAL 29 HB 0.03 0.11 0.11 -0.04 2.12 2.33 2ahqA16 VAL 29 HG13 0.12 -0.05 0.09 -0.04 0.97 1.09 2ahqA16 VAL 29 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 2ahqA16 GLU 30 H -0.09 0.31 -1.00 -0.55 8.60 7.28 2ahqA16 GLU 30 HA 0.01 0.07 0.46 -0.75 4.29 4.07 2ahqA16 GLU 30 HB2 -0.03 0.14 0.14 -0.04 2.09 2.30 2ahqA16 GLU 30 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 2ahqA16 GLU 30 HG2 -0.03 0.09 0.11 -0.04 2.34 2.46 2ahqA16 GLU 30 HG3 -0.04 -0.04 0.20 -0.04 2.34 2.42 2ahqA16 ASN 31 H 0.11 0.19 -0.32 -0.55 8.53 7.97 2ahqA16 ASN 31 HA 0.07 0.14 0.62 -0.75 4.76 4.85 2ahqA16 ASN 31 HB2 0.10 -0.03 0.09 -0.04 2.88 3.01 2ahqA16 ASN 31 HB3 0.07 0.00 0.19 -0.04 2.79 3.01 2ahqA16 ASN 31 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 2ahqA16 ASN 31 HD22 0.03 -0.04 0.07 -0.04 7.74 7.76 2ahqA16 GLU 32 H 0.17 0.17 -0.14 -0.55 8.60 8.26 2ahqA16 GLU 32 HA -0.03 0.14 0.42 -0.75 4.29 4.07 2ahqA16 GLU 32 HB2 -0.03 -0.34 0.33 -0.04 2.09 2.01 2ahqA16 GLU 32 HB3 0.30 0.06 0.19 -0.04 1.99 2.50 2ahqA16 GLU 32 HG2 0.07 0.10 -0.01 -0.04 2.34 2.46 2ahqA16 GLU 32 HG3 0.03 0.03 -0.31 -0.04 2.34 2.05 2ahqA16 ASP 33 H -0.15 0.14 0.13 -0.55 8.40 7.97 2ahqA16 ASP 33 HA -0.04 0.19 0.54 -0.75 4.63 4.57 2ahqA16 ASP 33 HB2 -0.13 0.19 -0.31 -0.04 2.71 2.42 2ahqA16 ASP 33 HB3 -0.11 -0.25 -0.23 -0.04 2.70 2.07 2ahqA16 LYS 34 H -0.03 0.21 0.12 -0.55 8.42 8.16 2ahqA16 LYS 34 HA -0.03 0.15 0.58 -0.75 4.32 4.26 2ahqA16 LYS 34 HB2 -0.02 0.00 0.14 -0.04 1.87 1.95 2ahqA16 LYS 34 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.78 2ahqA16 LYS 34 HG2 -0.01 0.02 0.05 -0.04 1.46 1.49 2ahqA16 LYS 34 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2ahqA16 LYS 34 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2ahqA16 LYS 34 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2ahqA16 LYS 34 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2ahqA16 LYS 34 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2ahqA16 ARG 35 H -0.04 0.05 -0.03 -0.55 8.46 7.89 2ahqA16 ARG 35 HA -0.03 0.17 0.56 -0.75 4.34 4.29 2ahqA16 ARG 35 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 2ahqA16 ARG 35 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 2ahqA16 ARG 35 HG2 -0.04 -0.11 -0.04 -0.04 1.67 1.43 2ahqA16 ARG 35 HG3 -0.04 0.07 -0.38 -0.04 1.67 1.28 2ahqA16 ARG 35 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2ahqA16 ARG 35 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2ahqA16 LYS 36 H -0.08 -0.06 -0.89 -0.55 8.42 6.84 2ahqA16 LYS 36 HA -0.08 0.12 0.39 -0.75 4.32 3.99 2ahqA16 LYS 36 HB2 -0.07 0.18 -0.13 -0.04 1.87 1.82 2ahqA16 LYS 36 HB3 -0.12 -0.06 -0.06 -0.04 1.79 1.51 2ahqA16 LYS 36 HG2 -0.19 -0.01 -0.09 -0.04 1.46 1.14 2ahqA16 LYS 36 HG3 -0.08 0.01 0.03 -0.04 1.46 1.38 2ahqA16 LYS 36 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 2ahqA16 LYS 36 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 2ahqA16 LYS 36 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.82 2ahqA16 LYS 36 HE3 -0.28 -0.03 0.01 -0.04 2.99 2.65 2ahqA16 PRO 37 HA -0.19 -0.23 0.74 -0.51 4.44 4.24 2ahqA16 PRO 37 HB2 -0.01 -0.09 -0.01 -0.04 2.28 2.13 2ahqA16 PRO 37 HB3 -0.04 0.08 0.15 -0.04 2.02 2.18 2ahqA16 PRO 37 HG2 -0.02 -0.08 0.08 -0.04 2.03 1.96 2ahqA16 PRO 37 HG3 -0.03 0.11 0.13 -0.04 2.03 2.20 2ahqA16 PRO 37 HD2 -0.06 0.04 0.07 -0.04 3.68 3.70 2ahqA16 PRO 37 HD3 -0.06 0.19 -0.25 -0.04 3.65 3.49 2ahqA16 TYR 38 H 0.01 0.14 0.15 -0.55 8.29 8.05 2ahqA16 TYR 38 HA 0.01 0.10 0.62 -0.75 4.56 4.54 2ahqA16 TYR 38 HB2 0.00 -0.00 0.14 -0.04 3.06 3.16 2ahqA16 TYR 38 HB3 0.00 -0.03 0.08 -0.04 2.98 3.00 2ahqA16 TYR 38 HD2 0.00 -0.16 0.02 -0.04 7.15 6.97 2ahqA16 TYR 38 HE2 0.00 0.02 -0.22 -0.04 6.85 6.62 2ahqA16 SER 39 H 0.04 0.44 -0.20 -0.55 8.46 8.20 2ahqA16 SER 39 HA 0.06 0.22 0.45 -0.75 4.49 4.46 2ahqA16 SER 39 HB2 0.03 -0.16 0.05 -0.04 3.95 3.83 2ahqA16 SER 39 HB3 0.03 0.03 0.13 -0.04 3.93 4.09 2ahqA16 ASP 40 H 0.05 0.24 0.12 -0.55 8.40 8.26 2ahqA16 ASP 40 HA 0.06 0.09 0.21 -0.75 4.63 4.24 2ahqA16 ASP 40 HB2 0.05 0.01 -0.11 -0.04 2.71 2.62 2ahqA16 ASP 40 HB3 0.06 0.09 -0.11 -0.04 2.70 2.70 2ahqA16 GLN 41 H 0.04 0.01 -0.64 -0.55 8.47 7.33 2ahqA16 GLN 41 HA 0.03 0.05 0.41 -0.75 4.36 4.10 2ahqA16 GLN 41 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 2ahqA16 GLN 41 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 2ahqA16 GLN 41 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 2ahqA16 GLN 41 HG3 0.02 0.05 -0.34 -0.04 2.39 2.08 2ahqA16 GLN 41 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 2ahqA16 GLN 41 HE22 0.02 -0.05 0.05 -0.04 7.69 7.68 2ahqA16 GLU 42 H 0.05 0.09 -0.06 -0.55 8.60 8.14 2ahqA16 GLU 42 HA 0.05 0.08 0.36 -0.75 4.29 4.03 2ahqA16 GLU 42 HB2 0.05 0.07 0.20 -0.04 2.09 2.37 2ahqA16 GLU 42 HB3 0.18 -0.11 0.13 -0.04 1.99 2.14 2ahqA16 GLU 42 HG2 0.19 -0.00 -0.15 -0.04 2.34 2.34 2ahqA16 GLU 42 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.31 2ahqA16 ILE 43 H 0.11 0.36 -0.16 -0.55 8.25 8.02 2ahqA16 ILE 43 HA 0.05 0.04 0.27 -0.75 4.18 3.78 2ahqA16 ILE 43 HB 0.06 0.12 -0.15 -0.04 1.89 1.88 2ahqA16 ILE 43 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 2ahqA16 ILE 43 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.15 2ahqA16 ILE 43 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 2ahqA16 ILE 43 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 2ahqA16 ALA 44 H 0.05 0.29 -0.98 -0.55 8.40 7.21 2ahqA16 ALA 44 HA 0.05 -0.11 0.37 -0.75 4.34 3.89 2ahqA16 ALA 44 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2ahqA16 ASN 45 H 0.04 0.59 0.21 -0.55 8.53 8.82 2ahqA16 ASN 45 HA 0.02 -0.00 0.45 -0.75 4.76 4.47 2ahqA16 ASN 45 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 2ahqA16 ASN 45 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 2ahqA16 ASN 45 HD21 0.02 -0.11 0.02 -0.04 7.03 6.92 2ahqA16 ASN 45 HD22 0.03 -0.27 -0.56 -0.04 7.74 6.90 2ahqA16 ILE 46 H 0.04 0.33 -0.87 -0.55 8.25 7.20 2ahqA16 ILE 46 HA 0.02 0.11 0.56 -0.75 4.18 4.11 2ahqA16 ILE 46 HB 0.04 -0.04 0.05 -0.04 1.89 1.91 2ahqA16 ILE 46 HG12 0.07 0.03 -0.10 -0.04 1.49 1.45 2ahqA16 ILE 46 HG13 0.11 -0.04 -0.41 -0.04 1.21 0.83 2ahqA16 ILE 46 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2ahqA16 ILE 46 HD13 0.11 0.00 -0.09 -0.04 0.88 0.87 2ahqA16 LEU 47 H 0.04 0.75 0.13 -0.55 8.37 8.74 2ahqA16 LEU 47 HA 0.05 -0.03 0.42 -0.75 4.35 4.04 2ahqA16 LEU 47 HB2 0.08 0.16 0.18 -0.04 1.64 2.01 2ahqA16 LEU 47 HB3 0.17 -0.01 0.03 -0.04 1.64 1.78 2ahqA16 LEU 47 HG 0.30 -0.09 -0.02 -0.04 1.64 1.79 2ahqA16 LEU 47 HD13 0.16 0.02 -0.02 -0.04 0.93 1.05 2ahqA16 LEU 47 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2ahqA16 LYS 48 H -0.01 0.29 -0.50 -0.55 8.42 7.65 2ahqA16 LYS 48 HA -0.04 0.04 0.31 -0.75 4.32 3.86 2ahqA16 LYS 48 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.85 2ahqA16 LYS 48 HB3 -0.01 0.22 0.01 -0.04 1.79 1.97 2ahqA16 LYS 48 HG2 -0.02 0.02 -0.08 -0.04 1.46 1.34 2ahqA16 LYS 48 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 2ahqA16 LYS 48 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2ahqA16 LYS 48 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2ahqA16 LYS 48 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2ahqA16 LYS 48 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 2ahqA16 GLU 49 H -0.06 0.35 -0.42 -0.55 8.60 7.93 2ahqA16 GLU 49 HA -0.06 0.04 0.37 -0.75 4.29 3.88 2ahqA16 GLU 49 HB2 -0.04 0.23 0.20 -0.04 2.09 2.44 2ahqA16 GLU 49 HB3 -0.06 -0.05 -0.02 -0.04 1.99 1.81 2ahqA16 GLU 49 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 2ahqA16 GLU 49 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 2ahqA16 LYS 50 H -0.26 0.19 -0.32 -0.55 8.42 7.48 2ahqA16 LYS 50 HA -0.32 0.11 0.66 -0.75 4.32 4.02 2ahqA16 LYS 50 HB2 -0.81 0.03 0.21 -0.04 1.87 1.26 2ahqA16 LYS 50 HB3 -2.43 -0.17 0.06 -0.04 1.79 -0.80 2ahqA16 LYS 50 HG2 -0.18 0.07 -0.03 -0.04 1.46 1.28 2ahqA16 LYS 50 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.33 2ahqA16 LYS 50 HD2 0.03 -0.22 0.06 -0.04 1.69 1.51 2ahqA16 LYS 50 HD3 -0.32 0.08 0.12 -0.04 1.68 1.52 2ahqA16 LYS 50 HE2 -0.06 0.06 0.04 -0.04 2.99 2.98 2ahqA16 LYS 50 HE3 -0.07 0.06 -0.02 -0.04 2.99 2.92 2ahqA16 GLY 51 H -0.41 0.88 0.26 -0.55 8.43 8.62 2ahqA16 GLY 51 HA2 -0.12 0.09 0.25 -0.51 4.01 3.73 2ahqA16 GLY 51 HA3 -0.16 0.16 0.82 -0.51 4.01 4.33 2ahqA16 PHE 52 H -0.61 0.04 0.10 -0.55 8.34 7.32 2ahqA16 PHE 52 HA -0.00 0.03 0.35 -0.75 4.62 4.24 2ahqA16 PHE 52 HB2 -0.02 -0.04 0.03 -0.04 3.15 3.08 2ahqA16 PHE 52 HB3 -0.02 0.02 -0.08 -0.04 3.06 2.95 2ahqA16 PHE 52 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 2ahqA16 PHE 52 HE2 -0.04 -0.09 0.02 -0.04 7.38 7.23 2ahqA16 PHE 52 HZ -0.03 -0.01 0.05 -0.04 7.32 7.29 2ahqA16 LYS 53 H 0.15 0.11 0.11 -0.55 8.42 8.23 2ahqA16 LYS 53 HA 0.07 0.16 0.54 -0.75 4.32 4.34 2ahqA16 LYS 53 HB2 0.07 0.01 0.18 -0.04 1.87 2.08 2ahqA16 LYS 53 HB3 0.06 -0.04 0.22 -0.04 1.79 1.99 2ahqA16 LYS 53 HG2 0.04 -0.03 0.04 -0.04 1.46 1.46 2ahqA16 LYS 53 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 2ahqA16 LYS 53 HD2 0.03 0.06 0.01 -0.04 1.69 1.75 2ahqA16 LYS 53 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 2ahqA16 LYS 53 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2ahqA16 LYS 53 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2ahqA16 VAL 54 H 0.08 0.42 0.18 -0.55 8.24 8.38 2ahqA16 VAL 54 HA 0.11 0.18 0.83 -0.75 4.13 4.50 2ahqA16 VAL 54 HB 0.09 0.04 0.03 -0.04 2.12 2.24 2ahqA16 VAL 54 HG13 0.15 -0.01 -0.03 -0.04 0.97 1.03 2ahqA16 VAL 54 HG23 0.14 0.06 -0.46 -0.04 0.95 0.65 2ahqA16 ALA 55 H 0.09 0.12 0.12 -0.55 8.40 8.19 2ahqA16 ALA 55 HA 0.05 0.14 0.38 -0.75 4.34 4.15 2ahqA16 ALA 55 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 2ahqA16 ARG 56 H 0.04 0.28 0.15 -0.55 8.46 8.38 2ahqA16 ARG 56 HA 0.05 0.13 0.33 -0.75 4.34 4.09 2ahqA16 ARG 56 HB2 0.03 0.05 -0.02 -0.04 1.90 1.92 2ahqA16 ARG 56 HB3 0.03 0.08 0.13 -0.04 1.80 1.99 2ahqA16 ARG 56 HG2 0.02 0.11 0.06 -0.04 1.67 1.82 2ahqA16 ARG 56 HG3 0.03 -0.25 0.09 -0.04 1.67 1.50 2ahqA16 ARG 56 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 2ahqA16 ARG 56 HD3 0.02 0.04 -0.23 -0.04 3.22 3.01 2ahqA16 ARG 57 H 0.03 0.06 -0.46 -0.55 8.46 7.55 2ahqA16 ARG 57 HA 0.02 0.10 0.39 -0.75 4.34 4.09 2ahqA16 ARG 57 HB2 0.02 0.02 0.05 -0.04 1.90 1.95 2ahqA16 ARG 57 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 2ahqA16 ARG 57 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 2ahqA16 ARG 57 HG3 0.00 0.01 -0.22 -0.04 1.67 1.42 2ahqA16 ARG 57 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 2ahqA16 ARG 57 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 2ahqA16 THR 58 H 0.05 0.09 -0.04 -0.55 8.28 7.84 2ahqA16 THR 58 HA -0.00 0.08 0.44 -0.75 4.39 4.15 2ahqA16 THR 58 HB 0.10 -0.10 0.13 -0.04 4.32 4.41 2ahqA16 THR 58 HG23 0.26 0.03 -0.09 -0.04 1.22 1.38 2ahqA16 VAL 59 H 0.12 0.73 -0.13 -0.55 8.24 8.41 2ahqA16 VAL 59 HA 0.33 0.03 0.37 -0.75 4.13 4.10 2ahqA16 VAL 59 HB 0.08 0.10 0.02 -0.04 2.12 2.27 2ahqA16 VAL 59 HG13 0.07 0.03 -0.02 -0.04 0.97 1.01 2ahqA16 VAL 59 HG23 0.09 -0.08 -0.30 -0.04 0.95 0.62 2ahqA16 ALA 60 H 0.06 0.72 -0.20 -0.55 8.40 8.43 2ahqA16 ALA 60 HA 0.05 -0.08 0.40 -0.75 4.34 3.95 2ahqA16 ALA 60 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 2ahqA16 LYS 61 H -0.00 0.40 -0.31 -0.55 8.42 7.96 2ahqA16 LYS 61 HA -0.04 0.04 0.45 -0.75 4.32 4.02 2ahqA16 LYS 61 HB2 -0.09 0.05 0.17 -0.04 1.87 1.96 2ahqA16 LYS 61 HB3 -0.27 0.05 0.10 -0.04 1.79 1.63 2ahqA16 LYS 61 HG2 -0.11 -0.02 0.06 -0.04 1.46 1.35 2ahqA16 LYS 61 HG3 -0.07 -0.00 0.04 -0.04 1.46 1.39 2ahqA16 LYS 61 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.52 2ahqA16 LYS 61 HD3 -0.21 -0.01 -0.02 -0.04 1.68 1.40 2ahqA16 LYS 61 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.89 2ahqA16 LYS 61 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.87 2ahqA16 TYR 62 H 0.06 0.41 -0.07 -0.55 8.29 8.14 2ahqA16 TYR 62 HA -0.00 0.03 0.45 -0.75 4.56 4.29 2ahqA16 TYR 62 HB2 0.01 0.11 0.24 -0.04 3.06 3.38 2ahqA16 TYR 62 HB3 -0.00 -0.03 -0.02 -0.04 2.98 2.89 2ahqA16 TYR 62 HD2 -0.01 -0.03 -0.14 -0.04 7.15 6.94 2ahqA16 TYR 62 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 2ahqA16 ARG 63 H 0.12 0.79 -0.06 -0.55 8.46 8.76 2ahqA16 ARG 63 HA 0.07 -0.01 0.40 -0.75 4.34 4.05 2ahqA16 ARG 63 HB2 0.07 -0.08 0.09 -0.04 1.90 1.93 2ahqA16 ARG 63 HB3 0.05 0.19 0.15 -0.04 1.80 2.15 2ahqA16 ARG 63 HG2 0.04 -0.02 0.10 -0.04 1.67 1.75 2ahqA16 ARG 63 HG3 0.04 -0.17 0.05 -0.04 1.67 1.55 2ahqA16 ARG 63 HD2 0.03 0.09 -0.17 -0.04 3.22 3.13 2ahqA16 ARG 63 HD3 0.03 0.00 -0.27 -0.04 3.22 2.94 2ahqA16 GLU 64 H 0.03 0.48 -0.22 -0.55 8.60 8.34 2ahqA16 GLU 64 HA 0.02 0.03 0.43 -0.75 4.29 4.01 2ahqA16 GLU 64 HB2 -0.00 0.11 0.19 -0.04 2.09 2.36 2ahqA16 GLU 64 HB3 -0.00 0.00 -0.04 -0.04 1.99 1.91 2ahqA16 GLU 64 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2ahqA16 GLU 64 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2ahqA16 MET 65 H 0.02 0.40 -0.17 -0.55 8.47 8.17 2ahqA16 MET 65 HA 0.01 0.04 0.41 -0.75 4.52 4.23 2ahqA16 MET 65 HB2 0.02 0.04 0.23 -0.04 2.15 2.39 2ahqA16 MET 65 HB3 0.04 -0.04 -0.03 -0.04 2.03 1.95 2ahqA16 MET 65 HG2 -0.02 -0.07 0.02 -0.04 2.63 2.52 2ahqA16 MET 65 HG3 -0.02 0.00 0.05 -0.04 2.56 2.55 2ahqA16 MET 65 HE3 -0.26 -0.05 -0.13 -0.04 2.10 1.62 2ahqA16 LEU 66 H 0.06 0.54 -0.19 -0.55 8.37 8.24 2ahqA16 LEU 66 HA 0.03 0.08 0.63 -0.75 4.35 4.34 2ahqA16 LEU 66 HB2 0.05 -0.10 0.16 -0.04 1.64 1.71 2ahqA16 LEU 66 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2ahqA16 LEU 66 HG 0.11 0.07 0.06 -0.04 1.64 1.83 2ahqA16 LEU 66 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.78 2ahqA16 LEU 66 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 2ahqA16 GLY 67 H 0.04 0.32 0.10 -0.55 8.43 8.34 2ahqA16 GLY 67 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 2ahqA16 GLY 67 HA3 0.03 -0.06 0.22 -0.51 4.01 3.69