============================================================================= 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 -2.268 44.937 -9.631 -99.200 -91.000 PHE 7 1.000 -6.672 23.978 -8.300 -99.200 -91.000 PHE 8 1.000 -0.519 24.095 -13.384 -99.200 -91.000 TYR 38 0.840 -0.553 -6.109 8.420 -99.200 -91.000 PHE 52 1.000 -3.031 5.016 0.367 -99.200 -91.000 TYR 62 0.840 5.084 1.033 -3.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ahqA4 THR 1 HA -0.10 -0.01 0.19 -0.75 4.39 3.71 2ahqA4 THR 1 HB -0.10 -0.07 0.08 -0.04 4.32 4.19 2ahqA4 THR 1 HG23 -0.43 0.01 -0.12 -0.04 1.22 0.63 2ahqA4 TYR 2 H 0.10 0.09 0.12 -0.55 8.29 8.04 2ahqA4 TYR 2 HA 0.00 0.16 0.83 -0.75 4.56 4.81 2ahqA4 TYR 2 HB2 0.01 -0.02 0.22 -0.04 3.06 3.22 2ahqA4 TYR 2 HB3 0.01 -0.00 0.01 -0.04 2.98 2.95 2ahqA4 TYR 2 HD2 0.00 0.02 0.03 -0.04 7.15 7.16 2ahqA4 TYR 2 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2ahqA4 SER 3 H 0.15 0.23 0.23 -0.55 8.46 8.52 2ahqA4 SER 3 HA 0.06 0.09 0.30 -0.75 4.49 4.18 2ahqA4 SER 3 HB2 0.08 -0.08 -0.35 -0.04 3.95 3.56 2ahqA4 SER 3 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 2ahqA4 LEU 4 H 0.04 0.35 0.22 -0.55 8.37 8.44 2ahqA4 LEU 4 HA 0.04 0.08 0.47 -0.75 4.35 4.18 2ahqA4 LEU 4 HB2 0.04 0.05 -0.43 -0.04 1.64 1.26 2ahqA4 LEU 4 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.55 2ahqA4 LEU 4 HG 0.03 -0.05 0.22 -0.04 1.64 1.80 2ahqA4 LEU 4 HD13 0.04 0.04 0.12 -0.04 0.93 1.09 2ahqA4 LEU 4 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 2ahqA4 ARG 5 H 0.04 0.34 0.24 -0.55 8.46 8.52 2ahqA4 ARG 5 HA 0.06 0.08 0.41 -0.75 4.34 4.15 2ahqA4 ARG 5 HB2 0.03 0.01 -0.42 -0.04 1.90 1.48 2ahqA4 ARG 5 HB3 0.02 -0.00 -0.12 -0.04 1.80 1.66 2ahqA4 ARG 5 HG2 0.03 -0.02 0.15 -0.04 1.67 1.79 2ahqA4 ARG 5 HG3 0.07 0.06 0.23 -0.04 1.67 1.98 2ahqA4 ARG 5 HD2 0.02 0.01 0.01 -0.04 3.22 3.23 2ahqA4 ARG 5 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2ahqA4 THR 6 H 0.08 0.30 0.20 -0.55 8.28 8.31 2ahqA4 THR 6 HA 0.01 0.10 0.68 -0.75 4.39 4.43 2ahqA4 THR 6 HB 0.11 -0.02 -0.05 -0.04 4.32 4.33 2ahqA4 THR 6 HG23 -0.27 0.01 0.06 -0.04 1.22 0.98 2ahqA4 PHE 7 H -0.16 0.13 0.16 -0.55 8.34 7.92 2ahqA4 PHE 7 HA -0.42 0.14 0.70 -0.75 4.62 4.29 2ahqA4 PHE 7 HB2 -0.10 0.05 0.05 -0.04 3.15 3.11 2ahqA4 PHE 7 HB3 -0.09 0.00 0.09 -0.04 3.06 3.02 2ahqA4 PHE 7 HD2 -0.00 0.00 -0.12 -0.04 7.28 7.12 2ahqA4 PHE 7 HE2 0.02 0.00 0.00 -0.04 7.38 7.37 2ahqA4 PHE 7 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 2ahqA4 PHE 8 H -0.31 0.37 0.25 -0.55 8.34 8.09 2ahqA4 PHE 8 HA 0.10 0.03 0.33 -0.75 4.62 4.32 2ahqA4 PHE 8 HB2 -0.01 -0.15 0.12 -0.04 3.15 3.07 2ahqA4 PHE 8 HB3 -0.10 0.22 0.02 -0.04 3.06 3.16 2ahqA4 PHE 8 HD2 -0.05 0.02 -0.49 -0.04 7.28 6.72 2ahqA4 PHE 8 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.25 2ahqA4 PHE 8 HZ -0.00 -0.02 0.01 -0.04 7.32 7.26 2ahqA4 VAL 9 H 0.26 0.09 0.10 -0.55 8.24 8.14 2ahqA4 VAL 9 HA 0.14 -0.05 0.39 -0.75 4.13 3.85 2ahqA4 VAL 9 HB 0.33 0.20 -0.11 -0.04 2.12 2.50 2ahqA4 VAL 9 HG13 0.10 0.00 -0.01 -0.04 0.97 1.03 2ahqA4 VAL 9 HG23 0.20 -0.00 -0.02 -0.04 0.95 1.09 2ahqA4 ARG 10 H 0.09 -0.02 0.02 -0.55 8.46 8.00 2ahqA4 ARG 10 HA 0.05 0.18 0.63 -0.75 4.34 4.45 2ahqA4 ARG 10 HB2 0.09 -0.15 -0.14 -0.04 1.90 1.66 2ahqA4 ARG 10 HB3 0.05 0.12 -0.02 -0.04 1.80 1.91 2ahqA4 ARG 10 HG2 0.03 0.02 0.13 -0.04 1.67 1.81 2ahqA4 ARG 10 HG3 0.06 0.12 -0.22 -0.04 1.67 1.58 2ahqA4 ARG 10 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 2ahqA4 ARG 10 HD3 0.01 0.02 0.00 -0.04 3.22 3.20 2ahqA4 GLU 11 H 0.07 0.03 0.13 -0.55 8.60 8.28 2ahqA4 GLU 11 HA 0.05 0.08 0.37 -0.75 4.29 4.03 2ahqA4 GLU 11 HB2 0.04 0.11 0.00 -0.04 2.09 2.20 2ahqA4 GLU 11 HB3 0.03 -0.01 0.23 -0.04 1.99 2.19 2ahqA4 GLU 11 HG2 0.06 -0.32 -0.05 -0.04 2.34 1.99 2ahqA4 GLU 11 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 2ahqA4 SER 12 H 0.03 0.00 0.21 -0.55 8.46 8.16 2ahqA4 SER 12 HA 0.03 -0.03 0.38 -0.75 4.49 4.11 2ahqA4 SER 12 HB2 0.02 0.27 -0.43 -0.04 3.95 3.78 2ahqA4 SER 12 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2ahqA4 ALA 13 H 0.02 0.10 0.10 -0.55 8.40 8.09 2ahqA4 ALA 13 HA 0.07 0.14 0.43 -0.75 4.34 4.22 2ahqA4 ALA 13 HB3 0.11 0.01 0.20 -0.04 1.41 1.70 2ahqA4 GLU 14 H 0.20 0.08 0.06 -0.55 8.60 8.39 2ahqA4 GLU 14 HA 0.07 0.24 0.53 -0.75 4.29 4.38 2ahqA4 GLU 14 HB2 0.26 -0.03 0.08 -0.04 2.09 2.36 2ahqA4 GLU 14 HB3 0.17 -0.02 0.18 -0.04 1.99 2.28 2ahqA4 GLU 14 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 2ahqA4 GLU 14 HG3 0.05 0.08 0.01 -0.04 2.34 2.43 2ahqA4 GLY 15 H 0.05 0.62 -0.88 -0.55 8.43 7.67 2ahqA4 GLY 15 HA2 0.03 0.21 0.15 -0.51 4.01 3.89 2ahqA4 GLY 15 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 2ahqA4 LEU 16 H 0.02 -0.16 -0.85 -0.55 8.37 6.83 2ahqA4 LEU 16 HA -0.02 0.16 0.52 -0.75 4.35 4.26 2ahqA4 LEU 16 HB2 -0.10 -0.05 -0.00 -0.04 1.64 1.45 2ahqA4 LEU 16 HB3 -0.03 0.14 -0.07 -0.04 1.64 1.64 2ahqA4 LEU 16 HG -0.05 -0.21 -0.06 -0.04 1.64 1.28 2ahqA4 LEU 16 HD13 -0.13 0.03 -0.37 -0.04 0.93 0.42 2ahqA4 LEU 16 HD23 -0.71 0.02 -0.09 -0.04 0.89 0.07 2ahqA4 THR 17 H -0.03 0.10 0.17 -0.55 8.28 7.96 2ahqA4 THR 17 HA -0.01 0.28 0.67 -0.75 4.39 4.58 2ahqA4 THR 17 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 2ahqA4 THR 17 HG23 -0.01 0.08 0.02 -0.04 1.22 1.27 2ahqA4 GLN 18 H 0.00 0.27 0.17 -0.55 8.47 8.37 2ahqA4 GLN 18 HA 0.04 0.08 0.34 -0.75 4.36 4.07 2ahqA4 GLN 18 HB2 0.02 0.06 0.15 -0.04 2.15 2.35 2ahqA4 GLN 18 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 2ahqA4 GLN 18 HG2 0.10 -0.04 0.10 -0.04 2.40 2.51 2ahqA4 GLN 18 HG3 0.07 0.04 0.04 -0.04 2.39 2.50 2ahqA4 GLN 18 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 2ahqA4 GLN 18 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 2ahqA4 GLY 19 H -0.02 0.06 -0.33 -0.55 8.43 7.59 2ahqA4 GLY 19 HA2 -0.06 0.15 0.47 -0.51 4.01 4.05 2ahqA4 GLY 19 HA3 -0.04 0.10 0.25 -0.51 4.01 3.81 2ahqA4 GLU 20 H -0.04 0.06 -0.16 -0.55 8.60 7.92 2ahqA4 GLU 20 HA -0.04 0.09 0.37 -0.75 4.29 3.95 2ahqA4 GLU 20 HB2 -0.06 -0.10 0.21 -0.04 2.09 2.10 2ahqA4 GLU 20 HB3 -0.10 0.05 -0.05 -0.04 1.99 1.85 2ahqA4 GLU 20 HG2 -0.03 0.04 0.05 -0.04 2.34 2.35 2ahqA4 GLU 20 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 2ahqA4 LEU 21 H -0.06 0.46 -0.32 -0.55 8.37 7.91 2ahqA4 LEU 21 HA -0.30 0.03 0.33 -0.75 4.35 3.66 2ahqA4 LEU 21 HB2 -0.09 0.03 -0.01 -0.04 1.64 1.53 2ahqA4 LEU 21 HB3 0.23 0.13 -0.01 -0.04 1.64 1.95 2ahqA4 LEU 21 HG -0.19 0.02 -0.07 -0.04 1.64 1.36 2ahqA4 LEU 21 HD13 -0.20 -0.00 -0.12 -0.04 0.93 0.57 2ahqA4 LEU 21 HD23 -0.71 -0.02 -0.05 -0.04 0.89 0.07 2ahqA4 MET 22 H 0.06 0.32 -0.36 -0.55 8.47 7.95 2ahqA4 MET 22 HA 0.21 -0.01 0.37 -0.75 4.52 4.34 2ahqA4 MET 22 HB2 -0.06 0.17 0.22 -0.04 2.15 2.44 2ahqA4 MET 22 HB3 -0.13 0.01 0.02 -0.04 2.03 1.90 2ahqA4 MET 22 HG2 -0.63 -0.08 0.09 -0.04 2.63 1.96 2ahqA4 MET 22 HG3 -0.14 0.11 0.30 -0.04 2.56 2.79 2ahqA4 MET 22 HE3 -0.38 0.01 -0.01 -0.04 2.10 1.67 2ahqA4 LYS 23 H -0.01 0.43 -0.04 -0.55 8.42 8.25 2ahqA4 LYS 23 HA 0.00 0.05 0.37 -0.75 4.32 3.99 2ahqA4 LYS 23 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2ahqA4 LYS 23 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 2ahqA4 LYS 23 HG2 -0.00 0.00 0.05 -0.04 1.46 1.47 2ahqA4 LYS 23 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2ahqA4 LYS 23 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2ahqA4 LYS 23 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2ahqA4 LYS 23 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2ahqA4 LYS 23 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 2ahqA4 LEU 24 H -0.02 0.36 -0.56 -0.55 8.37 7.61 2ahqA4 LEU 24 HA 0.01 0.05 0.44 -0.75 4.35 4.10 2ahqA4 LEU 24 HB2 -0.16 0.03 0.22 -0.04 1.64 1.69 2ahqA4 LEU 24 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 2ahqA4 LEU 24 HG -0.03 0.01 -0.03 -0.04 1.64 1.55 2ahqA4 LEU 24 HD13 -0.45 -0.03 -0.26 -0.04 0.93 0.14 2ahqA4 LEU 24 HD23 0.26 -0.00 -0.02 -0.04 0.89 1.08 2ahqA4 ILE 25 H 0.06 0.69 -0.00 -0.55 8.25 8.44 2ahqA4 ILE 25 HA 0.04 -0.00 0.47 -0.75 4.18 3.93 2ahqA4 ILE 25 HB 0.21 0.16 0.20 -0.04 1.89 2.42 2ahqA4 ILE 25 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.36 2ahqA4 ILE 25 HG13 -0.03 0.12 0.01 -0.04 1.21 1.27 2ahqA4 ILE 25 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.82 2ahqA4 ILE 25 HD13 -0.33 -0.04 -0.07 -0.04 0.88 0.40 2ahqA4 LYS 26 H 0.05 0.67 -0.04 -0.55 8.42 8.55 2ahqA4 LYS 26 HA 0.03 0.07 0.35 -0.75 4.32 4.02 2ahqA4 LYS 26 HB2 0.03 0.06 0.04 -0.04 1.87 1.96 2ahqA4 LYS 26 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 2ahqA4 LYS 26 HG2 0.03 0.07 -0.03 -0.04 1.46 1.49 2ahqA4 LYS 26 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.35 2ahqA4 LYS 26 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2ahqA4 LYS 26 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 2ahqA4 LYS 26 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 2ahqA4 LYS 26 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 2ahqA4 GLU 27 H 0.01 0.22 -0.78 -0.55 8.60 7.50 2ahqA4 GLU 27 HA -0.01 0.04 0.41 -0.75 4.29 3.98 2ahqA4 GLU 27 HB2 0.01 0.12 0.28 -0.04 2.09 2.46 2ahqA4 GLU 27 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.85 2ahqA4 GLU 27 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 2ahqA4 GLU 27 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2ahqA4 ILE 28 H -0.06 0.40 -0.17 -0.55 8.25 7.87 2ahqA4 ILE 28 HA -0.27 0.06 0.47 -0.75 4.18 3.69 2ahqA4 ILE 28 HB -0.13 0.17 0.20 -0.04 1.89 2.09 2ahqA4 ILE 28 HG12 -0.15 -0.06 0.03 -0.04 1.49 1.27 2ahqA4 ILE 28 HG13 -0.15 0.00 0.02 -0.04 1.21 1.04 2ahqA4 ILE 28 HG23 -0.68 -0.03 -0.07 -0.04 0.93 0.11 2ahqA4 ILE 28 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 2ahqA4 VAL 29 H -0.04 0.29 -0.56 -0.55 8.24 7.38 2ahqA4 VAL 29 HA 0.25 -0.02 0.68 -0.75 4.13 4.29 2ahqA4 VAL 29 HB 0.06 0.15 0.09 -0.04 2.12 2.38 2ahqA4 VAL 29 HG13 0.14 -0.03 0.08 -0.04 0.97 1.12 2ahqA4 VAL 29 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96 2ahqA4 GLU 30 H -0.03 0.33 -0.82 -0.55 8.60 7.53 2ahqA4 GLU 30 HA 0.03 0.08 0.46 -0.75 4.29 4.10 2ahqA4 GLU 30 HB2 -0.01 0.20 0.16 -0.04 2.09 2.40 2ahqA4 GLU 30 HB3 0.01 -0.09 0.01 -0.04 1.99 1.89 2ahqA4 GLU 30 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 2ahqA4 GLU 30 HG3 -0.00 0.07 0.16 -0.04 2.34 2.52 2ahqA4 ASN 31 H 0.12 0.16 -0.34 -0.55 8.53 7.93 2ahqA4 ASN 31 HA 0.08 0.17 0.69 -0.75 4.76 4.94 2ahqA4 ASN 31 HB2 0.07 -0.00 0.18 -0.04 2.88 3.08 2ahqA4 ASN 31 HB3 0.06 0.02 -0.12 -0.04 2.79 2.71 2ahqA4 ASN 31 HD21 0.08 -0.00 0.10 -0.04 7.03 7.16 2ahqA4 ASN 31 HD22 0.12 -0.03 0.04 -0.04 7.74 7.82 2ahqA4 GLU 32 H 0.17 0.21 -0.20 -0.55 8.60 8.24 2ahqA4 GLU 32 HA 0.01 0.13 0.41 -0.75 4.29 4.08 2ahqA4 GLU 32 HB2 -0.03 -0.34 0.32 -0.04 2.09 1.99 2ahqA4 GLU 32 HB3 0.30 0.07 0.19 -0.04 1.99 2.52 2ahqA4 GLU 32 HG2 0.08 0.17 -0.02 -0.04 2.34 2.53 2ahqA4 GLU 32 HG3 0.03 0.02 -0.33 -0.04 2.34 2.01 2ahqA4 ASP 33 H -0.14 0.13 0.12 -0.55 8.40 7.97 2ahqA4 ASP 33 HA -0.04 0.17 0.52 -0.75 4.63 4.53 2ahqA4 ASP 33 HB2 -0.12 0.22 -0.32 -0.04 2.71 2.44 2ahqA4 ASP 33 HB3 -0.13 -0.21 -0.27 -0.04 2.70 2.05 2ahqA4 LYS 34 H -0.03 0.19 0.09 -0.55 8.42 8.12 2ahqA4 LYS 34 HA -0.02 0.12 0.45 -0.75 4.32 4.11 2ahqA4 LYS 34 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.92 2ahqA4 LYS 34 HB3 -0.01 0.05 -0.00 -0.04 1.79 1.79 2ahqA4 LYS 34 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 2ahqA4 LYS 34 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2ahqA4 LYS 34 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2ahqA4 LYS 34 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2ahqA4 LYS 34 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2ahqA4 LYS 34 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2ahqA4 ARG 35 H -0.04 0.01 -0.09 -0.55 8.46 7.79 2ahqA4 ARG 35 HA -0.03 0.11 0.43 -0.75 4.34 4.10 2ahqA4 ARG 35 HB2 -0.04 -0.06 0.09 -0.04 1.90 1.85 2ahqA4 ARG 35 HB3 -0.03 0.06 -0.06 -0.04 1.80 1.72 2ahqA4 ARG 35 HG2 -0.02 0.03 0.02 -0.04 1.67 1.67 2ahqA4 ARG 35 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.60 2ahqA4 ARG 35 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.15 2ahqA4 ARG 35 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2ahqA4 LYS 36 H -0.08 -0.02 -0.33 -0.55 8.42 7.43 2ahqA4 LYS 36 HA -0.07 0.24 0.84 -0.75 4.32 4.57 2ahqA4 LYS 36 HB2 -0.08 -0.07 -0.01 -0.04 1.87 1.67 2ahqA4 LYS 36 HB3 -0.13 0.00 0.11 -0.04 1.79 1.74 2ahqA4 LYS 36 HG2 -0.05 -0.03 0.00 -0.04 1.46 1.35 2ahqA4 LYS 36 HG3 -0.05 0.17 0.04 -0.04 1.46 1.58 2ahqA4 LYS 36 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.58 2ahqA4 LYS 36 HD3 -0.04 -0.06 -0.14 -0.04 1.68 1.40 2ahqA4 LYS 36 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2ahqA4 LYS 36 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2ahqA4 PRO 37 HA -0.22 -0.24 0.69 -0.51 4.44 4.16 2ahqA4 PRO 37 HB2 -0.01 -0.10 -0.02 -0.04 2.28 2.11 2ahqA4 PRO 37 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2ahqA4 PRO 37 HG2 -0.02 -0.12 0.05 -0.04 2.03 1.89 2ahqA4 PRO 37 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 2ahqA4 PRO 37 HD2 -0.05 0.02 0.06 -0.04 3.68 3.67 2ahqA4 PRO 37 HD3 -0.06 0.23 -0.77 -0.04 3.65 3.02 2ahqA4 TYR 38 H -0.00 0.15 0.15 -0.55 8.29 8.03 2ahqA4 TYR 38 HA 0.01 0.09 0.62 -0.75 4.56 4.53 2ahqA4 TYR 38 HB2 0.02 0.01 0.15 -0.04 3.06 3.20 2ahqA4 TYR 38 HB3 0.02 -0.03 0.11 -0.04 2.98 3.03 2ahqA4 TYR 38 HD2 0.01 -0.15 0.03 -0.04 7.15 7.01 2ahqA4 TYR 38 HE2 0.01 0.03 -0.19 -0.04 6.85 6.65 2ahqA4 SER 39 H 0.04 0.47 -0.25 -0.55 8.46 8.18 2ahqA4 SER 39 HA 0.06 0.19 0.36 -0.75 4.49 4.35 2ahqA4 SER 39 HB2 0.02 0.16 0.07 -0.04 3.95 4.16 2ahqA4 SER 39 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 2ahqA4 ASP 40 H 0.04 0.23 0.13 -0.55 8.40 8.25 2ahqA4 ASP 40 HA 0.04 0.11 0.27 -0.75 4.63 4.29 2ahqA4 ASP 40 HB2 0.03 -0.02 -0.06 -0.04 2.71 2.61 2ahqA4 ASP 40 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 2ahqA4 GLN 41 H 0.03 0.08 -0.27 -0.55 8.47 7.76 2ahqA4 GLN 41 HA 0.02 0.06 0.39 -0.75 4.36 4.08 2ahqA4 GLN 41 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 2ahqA4 GLN 41 HB3 0.02 -0.03 0.08 -0.04 2.02 2.04 2ahqA4 GLN 41 HG2 0.01 0.06 -0.06 -0.04 2.40 2.37 2ahqA4 GLN 41 HG3 0.02 0.04 -0.34 -0.04 2.39 2.06 2ahqA4 GLN 41 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2ahqA4 GLN 41 HE22 0.01 -0.07 0.05 -0.04 7.69 7.65 2ahqA4 GLU 42 H 0.05 0.04 -0.28 -0.55 8.60 7.87 2ahqA4 GLU 42 HA 0.06 0.11 0.37 -0.75 4.29 4.07 2ahqA4 GLU 42 HB2 0.07 0.01 0.20 -0.04 2.09 2.32 2ahqA4 GLU 42 HB3 0.21 -0.05 0.09 -0.04 1.99 2.19 2ahqA4 GLU 42 HG2 0.27 0.02 -0.10 -0.04 2.34 2.48 2ahqA4 GLU 42 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 2ahqA4 ILE 43 H 0.11 0.54 -0.13 -0.55 8.25 8.22 2ahqA4 ILE 43 HA 0.04 0.06 0.32 -0.75 4.18 3.84 2ahqA4 ILE 43 HB 0.06 0.19 0.01 -0.04 1.89 2.11 2ahqA4 ILE 43 HG12 0.01 -0.05 0.08 -0.04 1.49 1.50 2ahqA4 ILE 43 HG13 -0.00 -0.04 0.06 -0.04 1.21 1.19 2ahqA4 ILE 43 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 2ahqA4 ILE 43 HD13 0.07 0.12 0.03 -0.04 0.88 1.06 2ahqA4 ALA 44 H 0.03 0.44 -0.56 -0.55 8.40 7.76 2ahqA4 ALA 44 HA -0.01 -0.11 0.34 -0.75 4.34 3.81 2ahqA4 ALA 44 HB3 0.00 -0.03 0.09 -0.04 1.41 1.44 2ahqA4 ASN 45 H 0.02 0.58 -0.12 -0.55 8.53 8.46 2ahqA4 ASN 45 HA 0.01 -0.04 0.42 -0.75 4.76 4.39 2ahqA4 ASN 45 HB2 0.03 0.13 0.28 -0.04 2.88 3.28 2ahqA4 ASN 45 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.70 2ahqA4 ASN 45 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 2ahqA4 ASN 45 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2ahqA4 ILE 46 H 0.02 0.49 -0.28 -0.55 8.25 7.94 2ahqA4 ILE 46 HA -0.00 0.07 0.43 -0.75 4.18 3.92 2ahqA4 ILE 46 HB 0.01 0.11 0.20 -0.04 1.89 2.16 2ahqA4 ILE 46 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 2ahqA4 ILE 46 HG13 0.06 0.01 -0.16 -0.04 1.21 1.09 2ahqA4 ILE 46 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2ahqA4 ILE 46 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2ahqA4 LEU 47 H 0.00 0.64 0.02 -0.55 8.37 8.49 2ahqA4 LEU 47 HA -0.07 -0.05 0.41 -0.75 4.35 3.88 2ahqA4 LEU 47 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 2ahqA4 LEU 47 HB3 0.04 0.08 0.02 -0.04 1.64 1.73 2ahqA4 LEU 47 HG 0.21 -0.11 -0.06 -0.04 1.64 1.64 2ahqA4 LEU 47 HD13 0.10 0.04 -0.03 -0.04 0.93 1.00 2ahqA4 LEU 47 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.65 2ahqA4 LYS 48 H -0.01 0.40 -0.48 -0.55 8.42 7.77 2ahqA4 LYS 48 HA -0.02 -0.02 0.38 -0.75 4.32 3.90 2ahqA4 LYS 48 HB2 -0.01 0.08 0.19 -0.04 1.87 2.09 2ahqA4 LYS 48 HB3 -0.01 0.09 0.04 -0.04 1.79 1.87 2ahqA4 LYS 48 HG2 -0.01 -0.02 0.14 -0.04 1.46 1.53 2ahqA4 LYS 48 HG3 -0.00 -0.08 0.05 -0.04 1.46 1.39 2ahqA4 LYS 48 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 2ahqA4 LYS 48 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2ahqA4 LYS 48 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 2ahqA4 LYS 48 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.95 2ahqA4 GLU 49 H -0.04 0.55 -0.86 -0.55 8.60 7.69 2ahqA4 GLU 49 HA -0.03 0.01 0.34 -0.75 4.29 3.85 2ahqA4 GLU 49 HB2 -0.08 0.06 0.09 -0.04 2.09 2.12 2ahqA4 GLU 49 HB3 -0.06 -0.09 0.16 -0.04 1.99 1.96 2ahqA4 GLU 49 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 2ahqA4 GLU 49 HG3 -0.03 0.08 0.14 -0.04 2.34 2.49 2ahqA4 LYS 50 H -0.05 0.09 -1.38 -0.55 8.42 6.53 2ahqA4 LYS 50 HA -0.04 -0.03 0.25 -0.75 4.32 3.74 2ahqA4 LYS 50 HB2 -0.03 -0.03 -0.02 -0.04 1.87 1.75 2ahqA4 LYS 50 HB3 -0.04 0.24 0.02 -0.04 1.79 1.96 2ahqA4 LYS 50 HG2 -0.04 -0.02 0.17 -0.04 1.46 1.53 2ahqA4 LYS 50 HG3 -0.04 0.01 0.11 -0.04 1.46 1.50 2ahqA4 LYS 50 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2ahqA4 LYS 50 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2ahqA4 LYS 50 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2ahqA4 LYS 50 HE3 -0.02 0.01 0.04 -0.04 2.99 2.97 2ahqA4 GLY 51 H -0.11 0.46 -0.03 -0.55 8.43 8.20 2ahqA4 GLY 51 HA2 -0.22 0.20 0.84 -0.51 4.01 4.33 2ahqA4 GLY 51 HA3 -0.42 -0.07 0.29 -0.51 4.01 3.31 2ahqA4 PHE 52 H -0.33 0.09 0.15 -0.55 8.34 7.70 2ahqA4 PHE 52 HA -0.02 0.09 0.66 -0.75 4.62 4.59 2ahqA4 PHE 52 HB2 -0.05 -0.01 -0.01 -0.04 3.15 3.04 2ahqA4 PHE 52 HB3 -0.04 -0.04 0.01 -0.04 3.06 2.95 2ahqA4 PHE 52 HD2 -0.03 -0.04 -0.05 -0.04 7.28 7.12 2ahqA4 PHE 52 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.32 2ahqA4 PHE 52 HZ -0.01 0.06 -0.05 -0.04 7.32 7.28 2ahqA4 LYS 53 H 0.13 0.07 0.10 -0.55 8.42 8.16 2ahqA4 LYS 53 HA 0.04 0.21 0.79 -0.75 4.32 4.60 2ahqA4 LYS 53 HB2 0.05 -0.06 0.12 -0.04 1.87 1.94 2ahqA4 LYS 53 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 2ahqA4 LYS 53 HG2 0.03 0.07 -0.09 -0.04 1.46 1.43 2ahqA4 LYS 53 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 2ahqA4 LYS 53 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 2ahqA4 LYS 53 HD3 0.01 0.03 -0.01 -0.04 1.68 1.68 2ahqA4 LYS 53 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2ahqA4 LYS 53 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2ahqA4 VAL 54 H 0.01 0.27 -0.02 -0.55 8.24 7.95 2ahqA4 VAL 54 HA -0.06 0.22 0.85 -0.75 4.13 4.38 2ahqA4 VAL 54 HB -0.05 -0.00 0.05 -0.04 2.12 2.08 2ahqA4 VAL 54 HG13 -0.26 -0.00 -0.04 -0.04 0.97 0.62 2ahqA4 VAL 54 HG23 0.00 0.03 -0.39 -0.04 0.95 0.55 2ahqA4 ALA 55 H -0.06 0.12 0.08 -0.55 8.40 7.99 2ahqA4 ALA 55 HA -0.01 0.14 0.39 -0.75 4.34 4.10 2ahqA4 ALA 55 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.36 2ahqA4 ARG 56 H -0.00 0.30 0.13 -0.55 8.46 8.34 2ahqA4 ARG 56 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2ahqA4 ARG 56 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 2ahqA4 ARG 56 HB3 0.01 0.05 0.00 -0.04 1.80 1.82 2ahqA4 ARG 56 HG2 0.00 -0.03 0.12 -0.04 1.67 1.72 2ahqA4 ARG 56 HG3 0.00 0.07 0.07 -0.04 1.67 1.78 2ahqA4 ARG 56 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 2ahqA4 ARG 56 HD3 0.01 0.07 0.02 -0.04 3.22 3.28 2ahqA4 ARG 57 H 0.00 0.08 -0.40 -0.55 8.46 7.59 2ahqA4 ARG 57 HA 0.02 0.10 0.39 -0.75 4.34 4.10 2ahqA4 ARG 57 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 2ahqA4 ARG 57 HB3 0.02 0.08 0.02 -0.04 1.80 1.87 2ahqA4 ARG 57 HG2 0.01 0.09 0.01 -0.04 1.67 1.74 2ahqA4 ARG 57 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 2ahqA4 ARG 57 HD2 0.00 -0.16 -0.02 -0.04 3.22 3.01 2ahqA4 ARG 57 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 2ahqA4 THR 58 H -0.00 0.08 -0.06 -0.55 8.28 7.75 2ahqA4 THR 58 HA 0.06 0.09 0.43 -0.75 4.39 4.21 2ahqA4 THR 58 HB -0.05 -0.07 0.09 -0.04 4.32 4.25 2ahqA4 THR 58 HG23 -0.17 0.02 -0.11 -0.04 1.22 0.91 2ahqA4 VAL 59 H -0.04 0.75 -0.12 -0.55 8.24 8.28 2ahqA4 VAL 59 HA -0.11 0.04 0.39 -0.75 4.13 3.69 2ahqA4 VAL 59 HB -0.00 0.07 0.04 -0.04 2.12 2.19 2ahqA4 VAL 59 HG13 -0.01 0.03 0.01 -0.04 0.97 0.97 2ahqA4 VAL 59 HG23 -0.06 -0.07 -0.28 -0.04 0.95 0.49 2ahqA4 ALA 60 H 0.03 0.80 -0.11 -0.55 8.40 8.57 2ahqA4 ALA 60 HA 0.05 -0.09 0.41 -0.75 4.34 3.95 2ahqA4 ALA 60 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 2ahqA4 LYS 61 H 0.09 0.46 -0.30 -0.55 8.42 8.11 2ahqA4 LYS 61 HA 0.06 0.04 0.44 -0.75 4.32 4.10 2ahqA4 LYS 61 HB2 0.11 0.09 0.21 -0.04 1.87 2.25 2ahqA4 LYS 61 HB3 0.14 -0.01 0.02 -0.04 1.79 1.90 2ahqA4 LYS 61 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 2ahqA4 LYS 61 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 2ahqA4 LYS 61 HD2 0.07 -0.02 0.00 -0.04 1.69 1.70 2ahqA4 LYS 61 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 2ahqA4 LYS 61 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2ahqA4 LYS 61 HE3 0.04 -0.02 -0.09 -0.04 2.99 2.87 2ahqA4 TYR 62 H 0.33 0.46 -0.09 -0.55 8.29 8.45 2ahqA4 TYR 62 HA -0.00 0.04 0.44 -0.75 4.56 4.29 2ahqA4 TYR 62 HB2 0.01 0.11 0.28 -0.04 3.06 3.42 2ahqA4 TYR 62 HB3 0.00 -0.05 -0.03 -0.04 2.98 2.86 2ahqA4 TYR 62 HD2 -0.01 0.09 0.01 -0.04 7.15 7.19 2ahqA4 TYR 62 HE2 -0.04 -0.08 -0.31 -0.04 6.85 6.38 2ahqA4 ARG 63 H 0.14 0.77 -0.04 -0.55 8.46 8.77 2ahqA4 ARG 63 HA 0.08 -0.22 0.38 -0.75 4.34 3.82 2ahqA4 ARG 63 HB2 0.06 -0.10 0.10 -0.04 1.90 1.92 2ahqA4 ARG 63 HB3 0.05 0.25 0.16 -0.04 1.80 2.22 2ahqA4 ARG 63 HG2 0.04 0.10 -0.11 -0.04 1.67 1.65 2ahqA4 ARG 63 HG3 0.05 -0.11 0.05 -0.04 1.67 1.62 2ahqA4 ARG 63 HD2 0.03 -0.16 0.03 -0.04 3.22 3.09 2ahqA4 ARG 63 HD3 0.03 0.10 -0.02 -0.04 3.22 3.29 2ahqA4 GLU 64 H 0.05 0.39 -0.35 -0.55 8.60 8.14 2ahqA4 GLU 64 HA 0.02 0.07 0.40 -0.75 4.29 4.02 2ahqA4 GLU 64 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 2ahqA4 GLU 64 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2ahqA4 GLU 64 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2ahqA4 GLU 64 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 2ahqA4 MET 65 H -0.00 0.29 -0.17 -0.55 8.47 8.04 2ahqA4 MET 65 HA -0.04 0.03 0.43 -0.75 4.52 4.19 2ahqA4 MET 65 HB2 -0.14 0.03 0.21 -0.04 2.15 2.20 2ahqA4 MET 65 HB3 -0.14 -0.07 0.06 -0.04 2.03 1.84 2ahqA4 MET 65 HG2 -0.07 -0.02 0.03 -0.04 2.63 2.53 2ahqA4 MET 65 HG3 -0.07 0.28 0.06 -0.04 2.56 2.79 2ahqA4 MET 65 HE3 -0.18 -0.01 -0.16 -0.04 2.10 1.72 2ahqA4 LEU 66 H 0.00 0.25 -0.48 -0.55 8.37 7.59 2ahqA4 LEU 66 HA -0.01 0.11 0.60 -0.75 4.35 4.30 2ahqA4 LEU 66 HB2 0.01 0.01 -0.03 -0.04 1.64 1.59 2ahqA4 LEU 66 HB3 -0.03 0.05 -0.10 -0.04 1.64 1.52 2ahqA4 LEU 66 HG 0.02 0.23 0.01 -0.04 1.64 1.86 2ahqA4 LEU 66 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 2ahqA4 LEU 66 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.65 2ahqA4 GLY 67 H 0.05 0.02 0.05 -0.55 8.43 7.99 2ahqA4 GLY 67 HA2 0.05 -0.08 0.35 -0.51 4.01 3.81 2ahqA4 GLY 67 HA3 0.03 0.24 0.77 -0.51 4.01 4.54