============================================================================= 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 24.052 23.387 7.715 -99.200 -91.000 PHE 7 1.000 9.459 15.481 2.919 -99.200 -91.000 PHE 8 1.000 2.979 15.331 9.764 -99.200 -91.000 TYR 38 0.840 0.036 -6.130 7.755 -99.200 -91.000 PHE 52 1.000 -3.446 4.156 0.976 -99.200 -91.000 TYR 62 0.840 5.506 1.277 -3.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ahqA19 THR 1 HA -0.18 -0.04 0.22 -0.75 4.39 3.63 2ahqA19 THR 1 HB -0.13 -0.06 0.08 -0.04 4.32 4.17 2ahqA19 THR 1 HG23 -0.79 -0.01 -0.11 -0.04 1.22 0.27 2ahqA19 TYR 2 H 0.10 0.12 0.11 -0.55 8.29 8.07 2ahqA19 TYR 2 HA 0.00 0.19 0.87 -0.75 4.56 4.87 2ahqA19 TYR 2 HB2 0.01 0.01 0.00 -0.04 3.06 3.04 2ahqA19 TYR 2 HB3 0.01 -0.06 0.06 -0.04 2.98 2.95 2ahqA19 TYR 2 HD2 0.01 0.02 -0.00 -0.04 7.15 7.13 2ahqA19 TYR 2 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 2ahqA19 SER 3 H 0.15 0.17 0.06 -0.55 8.46 8.29 2ahqA19 SER 3 HA 0.06 0.19 0.87 -0.75 4.49 4.87 2ahqA19 SER 3 HB2 0.04 -0.03 0.12 -0.04 3.95 4.05 2ahqA19 SER 3 HB3 0.03 -0.01 0.02 -0.04 3.93 3.92 2ahqA19 LEU 4 H 0.06 0.32 0.01 -0.55 8.37 8.20 2ahqA19 LEU 4 HA 0.03 0.04 0.51 -0.75 4.35 4.17 2ahqA19 LEU 4 HB2 0.04 0.07 -0.34 -0.04 1.64 1.37 2ahqA19 LEU 4 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.60 2ahqA19 LEU 4 HG 0.02 -0.01 0.00 -0.04 1.64 1.62 2ahqA19 LEU 4 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 2ahqA19 LEU 4 HD23 0.01 0.05 0.13 -0.04 0.89 1.04 2ahqA19 ARG 5 H 0.03 0.13 -0.02 -0.55 8.46 8.05 2ahqA19 ARG 5 HA 0.07 0.04 0.34 -0.75 4.34 4.04 2ahqA19 ARG 5 HB2 0.04 -0.05 -0.38 -0.04 1.90 1.47 2ahqA19 ARG 5 HB3 0.04 -0.01 0.17 -0.04 1.80 1.96 2ahqA19 ARG 5 HG2 0.05 -0.05 0.08 -0.04 1.67 1.71 2ahqA19 ARG 5 HG3 0.05 0.18 0.32 -0.04 1.67 2.17 2ahqA19 ARG 5 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2ahqA19 ARG 5 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 2ahqA19 THR 6 H 0.09 0.25 0.10 -0.55 8.28 8.17 2ahqA19 THR 6 HA 0.08 0.11 0.62 -0.75 4.39 4.44 2ahqA19 THR 6 HB -0.02 0.02 0.01 -0.04 4.32 4.29 2ahqA19 THR 6 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2ahqA19 PHE 7 H 0.21 0.20 -0.02 -0.55 8.34 8.18 2ahqA19 PHE 7 HA 0.07 0.03 0.44 -0.75 4.62 4.41 2ahqA19 PHE 7 HB2 0.05 -0.06 -0.57 -0.04 3.15 2.53 2ahqA19 PHE 7 HB3 0.05 0.00 0.04 -0.04 3.06 3.11 2ahqA19 PHE 7 HD2 0.01 -0.02 0.00 -0.04 7.28 7.24 2ahqA19 PHE 7 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.31 2ahqA19 PHE 7 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 2ahqA19 PHE 8 H 0.25 0.33 0.22 -0.55 8.34 8.59 2ahqA19 PHE 8 HA 0.11 0.07 0.38 -0.75 4.62 4.42 2ahqA19 PHE 8 HB2 0.07 -0.08 -0.55 -0.04 3.15 2.56 2ahqA19 PHE 8 HB3 0.05 0.09 -0.10 -0.04 3.06 3.06 2ahqA19 PHE 8 HD2 0.05 0.13 0.04 -0.04 7.28 7.46 2ahqA19 PHE 8 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 2ahqA19 PHE 8 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 2ahqA19 VAL 9 H 0.16 0.14 -0.02 -0.55 8.24 7.98 2ahqA19 VAL 9 HA 0.13 0.19 0.75 -0.75 4.13 4.44 2ahqA19 VAL 9 HB 0.01 -0.05 0.09 -0.04 2.12 2.14 2ahqA19 VAL 9 HG13 0.06 0.05 0.04 -0.04 0.97 1.07 2ahqA19 VAL 9 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 2ahqA19 ARG 10 H 0.07 0.13 0.03 -0.55 8.46 8.14 2ahqA19 ARG 10 HA 0.16 0.07 0.46 -0.75 4.34 4.27 2ahqA19 ARG 10 HB2 0.09 0.20 -0.14 -0.04 1.90 2.01 2ahqA19 ARG 10 HB3 0.06 -0.06 0.06 -0.04 1.80 1.82 2ahqA19 ARG 10 HG2 0.07 -0.02 -0.06 -0.04 1.67 1.62 2ahqA19 ARG 10 HG3 0.06 0.02 0.07 -0.04 1.67 1.78 2ahqA19 ARG 10 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2ahqA19 ARG 10 HD3 0.03 -0.02 -0.11 -0.04 3.22 3.08 2ahqA19 GLU 11 H 0.05 0.35 0.22 -0.55 8.60 8.67 2ahqA19 GLU 11 HA 0.05 0.06 0.38 -0.75 4.29 4.02 2ahqA19 GLU 11 HB2 0.03 -0.10 0.22 -0.04 2.09 2.20 2ahqA19 GLU 11 HB3 0.04 0.26 -0.02 -0.04 1.99 2.23 2ahqA19 GLU 11 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.08 2ahqA19 GLU 11 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 2ahqA19 SER 12 H 0.01 0.09 0.11 -0.55 8.46 8.12 2ahqA19 SER 12 HA -0.06 0.02 0.39 -0.75 4.49 4.09 2ahqA19 SER 12 HB2 0.00 -0.00 -0.42 -0.04 3.95 3.49 2ahqA19 SER 12 HB3 -0.01 0.15 -0.01 -0.04 3.93 4.02 2ahqA19 ALA 13 H -0.09 0.11 0.04 -0.55 8.40 7.91 2ahqA19 ALA 13 HA 0.12 0.17 0.80 -0.75 4.34 4.68 2ahqA19 ALA 13 HB3 0.06 0.01 0.18 -0.04 1.41 1.62 2ahqA19 GLU 14 H 0.05 0.08 0.11 -0.55 8.60 8.29 2ahqA19 GLU 14 HA 0.03 -0.05 0.40 -0.75 4.29 3.92 2ahqA19 GLU 14 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 2ahqA19 GLU 14 HB3 -0.01 0.11 -0.00 -0.04 1.99 2.05 2ahqA19 GLU 14 HG2 0.01 0.02 -0.06 -0.04 2.34 2.26 2ahqA19 GLU 14 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2ahqA19 GLY 15 H 0.04 -0.02 0.03 -0.55 8.43 7.94 2ahqA19 GLY 15 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 2ahqA19 GLY 15 HA3 0.03 0.28 0.82 -0.51 4.01 4.62 2ahqA19 LEU 16 H 0.06 -0.13 -0.14 -0.55 8.37 7.62 2ahqA19 LEU 16 HA 0.05 0.16 0.51 -0.75 4.35 4.32 2ahqA19 LEU 16 HB2 0.06 -0.06 0.03 -0.04 1.64 1.64 2ahqA19 LEU 16 HB3 0.08 0.20 0.03 -0.04 1.64 1.91 2ahqA19 LEU 16 HG 0.14 -0.13 -0.02 -0.04 1.64 1.59 2ahqA19 LEU 16 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 2ahqA19 LEU 16 HD23 0.18 0.02 -0.10 -0.04 0.89 0.94 2ahqA19 THR 17 H 0.05 0.10 0.17 -0.55 8.28 8.06 2ahqA19 THR 17 HA 0.04 0.23 0.62 -0.75 4.39 4.53 2ahqA19 THR 17 HB 0.05 -0.08 0.14 -0.04 4.32 4.39 2ahqA19 THR 17 HG23 0.05 0.07 0.05 -0.04 1.22 1.35 2ahqA19 GLN 18 H 0.04 0.24 0.18 -0.55 8.47 8.39 2ahqA19 GLN 18 HA 0.10 0.11 0.36 -0.75 4.36 4.17 2ahqA19 GLN 18 HB2 0.09 0.06 0.05 -0.04 2.15 2.30 2ahqA19 GLN 18 HB3 0.06 0.07 0.13 -0.04 2.02 2.24 2ahqA19 GLN 18 HG2 0.03 -0.19 0.08 -0.04 2.40 2.28 2ahqA19 GLN 18 HG3 0.02 0.09 -0.00 -0.04 2.39 2.46 2ahqA19 GLN 18 HE21 0.03 -0.01 0.06 -0.04 6.97 7.00 2ahqA19 GLN 18 HE22 0.03 0.08 0.06 -0.04 7.69 7.81 2ahqA19 GLY 19 H 0.03 0.05 -0.27 -0.55 8.43 7.70 2ahqA19 GLY 19 HA2 -0.05 0.15 0.45 -0.51 4.01 4.05 2ahqA19 GLY 19 HA3 -0.02 0.10 0.24 -0.51 4.01 3.82 2ahqA19 GLU 20 H 0.02 0.05 -0.23 -0.55 8.60 7.89 2ahqA19 GLU 20 HA -0.04 0.09 0.34 -0.75 4.29 3.93 2ahqA19 GLU 20 HB2 0.03 -0.16 0.17 -0.04 2.09 2.09 2ahqA19 GLU 20 HB3 0.01 0.06 -0.07 -0.04 1.99 1.96 2ahqA19 GLU 20 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 2ahqA19 GLU 20 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2ahqA19 LEU 21 H 0.04 0.43 -0.34 -0.55 8.37 7.95 2ahqA19 LEU 21 HA -0.15 0.04 0.32 -0.75 4.35 3.81 2ahqA19 LEU 21 HB2 0.04 0.06 0.01 -0.04 1.64 1.71 2ahqA19 LEU 21 HB3 0.21 0.11 -0.02 -0.04 1.64 1.90 2ahqA19 LEU 21 HG -0.17 0.02 -0.08 -0.04 1.64 1.37 2ahqA19 LEU 21 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.47 2ahqA19 LEU 21 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2ahqA19 MET 22 H 0.07 0.31 -0.38 -0.55 8.47 7.92 2ahqA19 MET 22 HA 0.08 0.01 0.35 -0.75 4.52 4.21 2ahqA19 MET 22 HB2 -0.12 0.20 0.19 -0.04 2.15 2.37 2ahqA19 MET 22 HB3 -0.21 0.01 0.01 -0.04 2.03 1.80 2ahqA19 MET 22 HG2 -0.77 -0.07 0.07 -0.04 2.63 1.83 2ahqA19 MET 22 HG3 -0.13 0.11 0.29 -0.04 2.56 2.78 2ahqA19 MET 22 HE3 -0.44 0.00 -0.02 -0.04 2.10 1.61 2ahqA19 LYS 23 H -0.07 0.38 -0.11 -0.55 8.42 8.06 2ahqA19 LYS 23 HA -0.09 0.05 0.35 -0.75 4.32 3.88 2ahqA19 LYS 23 HB2 -0.11 -0.00 0.06 -0.04 1.87 1.78 2ahqA19 LYS 23 HB3 -0.10 0.08 0.07 -0.04 1.79 1.81 2ahqA19 LYS 23 HG2 -0.09 0.01 -0.16 -0.04 1.46 1.18 2ahqA19 LYS 23 HG3 -0.09 0.00 0.02 -0.04 1.46 1.35 2ahqA19 LYS 23 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 2ahqA19 LYS 23 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.46 2ahqA19 LYS 23 HE2 -0.12 -0.01 -0.05 -0.04 2.99 2.76 2ahqA19 LYS 23 HE3 -0.12 0.02 -0.08 -0.04 2.99 2.76 2ahqA19 LEU 24 H -0.11 0.33 -0.53 -0.55 8.37 7.52 2ahqA19 LEU 24 HA -0.14 0.05 0.40 -0.75 4.35 3.91 2ahqA19 LEU 24 HB2 -0.32 0.07 0.20 -0.04 1.64 1.54 2ahqA19 LEU 24 HB3 -0.69 -0.05 -0.06 -0.04 1.64 0.80 2ahqA19 LEU 24 HG -0.10 0.00 -0.07 -0.04 1.64 1.43 2ahqA19 LEU 24 HD13 -0.11 -0.02 -0.27 -0.04 0.93 0.50 2ahqA19 LEU 24 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 2ahqA19 ILE 25 H -0.09 0.68 0.00 -0.55 8.25 8.29 2ahqA19 ILE 25 HA -0.14 0.01 0.46 -0.75 4.18 3.76 2ahqA19 ILE 25 HB 0.13 0.12 0.16 -0.04 1.89 2.26 2ahqA19 ILE 25 HG12 -0.13 -0.05 -0.06 -0.04 1.49 1.21 2ahqA19 ILE 25 HG13 -0.18 0.06 -0.05 -0.04 1.21 1.00 2ahqA19 ILE 25 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 2ahqA19 ILE 25 HD13 -0.25 -0.03 -0.09 -0.04 0.88 0.47 2ahqA19 LYS 26 H -0.06 0.85 0.02 -0.55 8.42 8.68 2ahqA19 LYS 26 HA -0.06 0.03 0.33 -0.75 4.32 3.86 2ahqA19 LYS 26 HB2 -0.06 -0.01 0.01 -0.04 1.87 1.77 2ahqA19 LYS 26 HB3 -0.07 0.02 0.04 -0.04 1.79 1.74 2ahqA19 LYS 26 HG2 -0.06 -0.03 -0.09 -0.04 1.46 1.25 2ahqA19 LYS 26 HG3 -0.06 0.03 -0.29 -0.04 1.46 1.10 2ahqA19 LYS 26 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.51 2ahqA19 LYS 26 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.54 2ahqA19 LYS 26 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.80 2ahqA19 LYS 26 HE3 -0.03 0.01 -0.19 -0.04 2.99 2.74 2ahqA19 GLU 27 H -0.10 0.38 -0.59 -0.55 8.60 7.74 2ahqA19 GLU 27 HA -0.08 0.02 0.41 -0.75 4.29 3.88 2ahqA19 GLU 27 HB2 -0.10 0.09 0.26 -0.04 2.09 2.30 2ahqA19 GLU 27 HB3 -0.07 -0.08 -0.02 -0.04 1.99 1.78 2ahqA19 GLU 27 HG2 -0.06 -0.07 0.03 -0.04 2.34 2.20 2ahqA19 GLU 27 HG3 -0.08 0.02 0.05 -0.04 2.34 2.29 2ahqA19 ILE 28 H -0.18 0.35 -0.36 -0.55 8.25 7.52 2ahqA19 ILE 28 HA -0.28 0.06 0.45 -0.75 4.18 3.66 2ahqA19 ILE 28 HB -0.23 0.16 0.23 -0.04 1.89 2.00 2ahqA19 ILE 28 HG12 -0.09 -0.07 -0.00 -0.04 1.49 1.29 2ahqA19 ILE 28 HG13 -0.12 0.00 0.01 -0.04 1.21 1.06 2ahqA19 ILE 28 HG23 -0.66 -0.03 -0.13 -0.04 0.93 0.07 2ahqA19 ILE 28 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.72 2ahqA19 VAL 29 H -0.26 0.40 -0.21 -0.55 8.24 7.62 2ahqA19 VAL 29 HA -0.26 0.09 0.60 -0.75 4.13 3.81 2ahqA19 VAL 29 HB 0.06 -0.06 0.08 -0.04 2.12 2.16 2ahqA19 VAL 29 HG13 -0.07 0.06 0.02 -0.04 0.97 0.94 2ahqA19 VAL 29 HG23 0.07 -0.02 0.05 -0.04 0.95 1.00 2ahqA19 GLU 30 H -0.15 0.21 -1.03 -0.55 8.60 7.08 2ahqA19 GLU 30 HA -0.03 0.02 0.35 -0.75 4.29 3.88 2ahqA19 GLU 30 HB2 -0.03 -0.12 0.09 -0.04 2.09 1.99 2ahqA19 GLU 30 HB3 -0.07 -0.00 0.24 -0.04 1.99 2.12 2ahqA19 GLU 30 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 2ahqA19 GLU 30 HG3 -0.01 -0.07 -0.34 -0.04 2.34 1.88 2ahqA19 ASN 31 H 0.03 0.17 -0.60 -0.55 8.53 7.59 2ahqA19 ASN 31 HA 0.05 0.14 0.70 -0.75 4.76 4.90 2ahqA19 ASN 31 HB2 0.05 -0.01 0.16 -0.04 2.88 3.05 2ahqA19 ASN 31 HB3 0.03 0.00 -0.11 -0.04 2.79 2.67 2ahqA19 ASN 31 HD21 0.07 -0.00 0.11 -0.04 7.03 7.17 2ahqA19 ASN 31 HD22 0.09 -0.04 0.03 -0.04 7.74 7.78 2ahqA19 GLU 32 H 0.16 0.27 -0.15 -0.55 8.60 8.33 2ahqA19 GLU 32 HA 0.35 0.13 0.31 -0.75 4.29 4.34 2ahqA19 GLU 32 HB2 0.10 -0.15 0.16 -0.04 2.09 2.16 2ahqA19 GLU 32 HB3 0.33 0.04 0.13 -0.04 1.99 2.45 2ahqA19 GLU 32 HG2 0.08 0.06 -0.03 -0.04 2.34 2.41 2ahqA19 GLU 32 HG3 0.06 -0.01 -0.35 -0.04 2.34 2.00 2ahqA19 ASP 33 H -0.08 0.22 0.17 -0.55 8.40 8.17 2ahqA19 ASP 33 HA -0.01 0.14 0.51 -0.75 4.63 4.51 2ahqA19 ASP 33 HB2 -0.06 0.21 -0.24 -0.04 2.71 2.58 2ahqA19 ASP 33 HB3 -0.09 -0.22 -0.11 -0.04 2.70 2.24 2ahqA19 LYS 34 H -0.02 0.17 0.10 -0.55 8.42 8.12 2ahqA19 LYS 34 HA -0.02 0.15 0.54 -0.75 4.32 4.23 2ahqA19 LYS 34 HB2 -0.01 -0.01 0.18 -0.04 1.87 1.98 2ahqA19 LYS 34 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 2ahqA19 LYS 34 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2ahqA19 LYS 34 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 2ahqA19 LYS 34 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2ahqA19 LYS 34 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2ahqA19 LYS 34 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2ahqA19 LYS 34 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2ahqA19 ARG 35 H -0.03 0.11 0.05 -0.55 8.46 8.04 2ahqA19 ARG 35 HA -0.03 0.15 0.52 -0.75 4.34 4.22 2ahqA19 ARG 35 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.90 2ahqA19 ARG 35 HB3 -0.03 0.05 0.04 -0.04 1.80 1.82 2ahqA19 ARG 35 HG2 -0.02 0.03 0.08 -0.04 1.67 1.72 2ahqA19 ARG 35 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 2ahqA19 ARG 35 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 2ahqA19 ARG 35 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 2ahqA19 LYS 36 H -0.08 -0.07 -1.17 -0.55 8.42 6.55 2ahqA19 LYS 36 HA -0.13 0.15 0.59 -0.75 4.32 4.17 2ahqA19 LYS 36 HB2 -0.09 -0.13 -0.19 -0.04 1.87 1.43 2ahqA19 LYS 36 HB3 -0.19 0.07 0.10 -0.04 1.79 1.72 2ahqA19 LYS 36 HG2 -0.12 0.00 0.03 -0.04 1.46 1.33 2ahqA19 LYS 36 HG3 -0.08 0.21 0.10 -0.04 1.46 1.65 2ahqA19 LYS 36 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.52 2ahqA19 LYS 36 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.57 2ahqA19 LYS 36 HE2 -0.04 0.08 -0.03 -0.04 2.99 2.96 2ahqA19 LYS 36 HE3 -0.03 -0.07 -0.09 -0.04 2.99 2.76 2ahqA19 PRO 37 HA -0.13 0.10 0.62 -0.51 4.44 4.52 2ahqA19 PRO 37 HB2 -0.02 -0.29 0.22 -0.04 2.28 2.15 2ahqA19 PRO 37 HB3 -0.03 0.15 0.20 -0.04 2.02 2.29 2ahqA19 PRO 37 HG2 -0.05 -0.11 0.03 -0.04 2.03 1.86 2ahqA19 PRO 37 HG3 -0.04 0.13 0.08 -0.04 2.03 2.15 2ahqA19 PRO 37 HD2 -0.10 0.07 -0.01 -0.04 3.68 3.60 2ahqA19 PRO 37 HD3 -0.08 0.22 -0.28 -0.04 3.65 3.47 2ahqA19 TYR 38 H 0.05 0.13 0.10 -0.55 8.29 8.02 2ahqA19 TYR 38 HA 0.00 0.10 0.59 -0.75 4.56 4.50 2ahqA19 TYR 38 HB2 0.00 0.00 0.01 -0.04 3.06 3.04 2ahqA19 TYR 38 HB3 0.00 -0.02 0.16 -0.04 2.98 3.08 2ahqA19 TYR 38 HD2 0.00 -0.18 -0.01 -0.04 7.15 6.92 2ahqA19 TYR 38 HE2 0.01 -0.01 -0.15 -0.04 6.85 6.66 2ahqA19 SER 39 H 0.05 0.12 0.08 -0.55 8.46 8.17 2ahqA19 SER 39 HA 0.05 0.24 0.47 -0.75 4.49 4.49 2ahqA19 SER 39 HB2 0.02 -0.12 0.12 -0.04 3.95 3.94 2ahqA19 SER 39 HB3 0.02 0.16 0.16 -0.04 3.93 4.24 2ahqA19 ASP 40 H 0.03 0.24 0.15 -0.55 8.40 8.27 2ahqA19 ASP 40 HA 0.03 0.12 0.24 -0.75 4.63 4.26 2ahqA19 ASP 40 HB2 0.01 -0.04 -0.13 -0.04 2.71 2.52 2ahqA19 ASP 40 HB3 0.03 0.11 0.03 -0.04 2.70 2.82 2ahqA19 GLN 41 H 0.02 0.02 -0.51 -0.55 8.47 7.46 2ahqA19 GLN 41 HA 0.01 0.06 0.37 -0.75 4.36 4.06 2ahqA19 GLN 41 HB2 0.01 0.05 0.03 -0.04 2.15 2.20 2ahqA19 GLN 41 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 2ahqA19 GLN 41 HG2 0.01 0.05 -0.07 -0.04 2.40 2.34 2ahqA19 GLN 41 HG3 0.01 0.02 -0.31 -0.04 2.39 2.07 2ahqA19 GLN 41 HE21 0.01 0.04 -0.13 -0.04 6.97 6.84 2ahqA19 GLN 41 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 2ahqA19 GLU 42 H 0.04 0.02 -0.16 -0.55 8.60 7.95 2ahqA19 GLU 42 HA 0.04 0.10 0.34 -0.75 4.29 4.02 2ahqA19 GLU 42 HB2 0.02 -0.06 -0.00 -0.04 2.09 2.01 2ahqA19 GLU 42 HB3 0.14 -0.12 0.02 -0.04 1.99 1.99 2ahqA19 GLU 42 HG2 -0.07 0.19 -0.07 -0.04 2.34 2.35 2ahqA19 GLU 42 HG3 0.24 0.05 -0.16 -0.04 2.34 2.43 2ahqA19 ILE 43 H 0.12 0.46 -0.22 -0.55 8.25 8.06 2ahqA19 ILE 43 HA 0.07 0.07 0.28 -0.75 4.18 3.85 2ahqA19 ILE 43 HB 0.05 0.11 -0.13 -0.04 1.89 1.88 2ahqA19 ILE 43 HG12 -0.08 -0.01 0.06 -0.04 1.49 1.42 2ahqA19 ILE 43 HG13 -0.00 -0.04 0.01 -0.04 1.21 1.14 2ahqA19 ILE 43 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 2ahqA19 ILE 43 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 2ahqA19 ALA 44 H 0.03 0.45 -0.55 -0.55 8.40 7.77 2ahqA19 ALA 44 HA -0.00 -0.10 0.30 -0.75 4.34 3.79 2ahqA19 ALA 44 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 2ahqA19 ASN 45 H 0.03 0.59 -0.09 -0.55 8.53 8.51 2ahqA19 ASN 45 HA 0.02 -0.05 0.40 -0.75 4.76 4.38 2ahqA19 ASN 45 HB2 0.04 0.12 0.27 -0.04 2.88 3.26 2ahqA19 ASN 45 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 2ahqA19 ASN 45 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.95 2ahqA19 ASN 45 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 2ahqA19 ILE 46 H 0.06 0.57 -0.28 -0.55 8.25 8.05 2ahqA19 ILE 46 HA 0.07 0.05 0.40 -0.75 4.18 3.95 2ahqA19 ILE 46 HB 0.07 0.15 0.17 -0.04 1.89 2.24 2ahqA19 ILE 46 HG12 0.11 -0.00 -0.03 -0.04 1.49 1.53 2ahqA19 ILE 46 HG13 0.13 0.00 -0.15 -0.04 1.21 1.15 2ahqA19 ILE 46 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.82 2ahqA19 ILE 46 HD13 0.21 -0.00 -0.08 -0.04 0.88 0.97 2ahqA19 LEU 47 H 0.07 0.61 -0.02 -0.55 8.37 8.48 2ahqA19 LEU 47 HA 0.26 -0.02 0.35 -0.75 4.35 4.18 2ahqA19 LEU 47 HB2 0.05 0.12 0.08 -0.04 1.64 1.84 2ahqA19 LEU 47 HB3 0.15 -0.06 -0.02 -0.04 1.64 1.67 2ahqA19 LEU 47 HG 0.04 -0.09 -0.12 -0.04 1.64 1.43 2ahqA19 LEU 47 HD13 0.09 0.08 -0.09 -0.04 0.93 0.98 2ahqA19 LEU 47 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.55 2ahqA19 LYS 48 H 0.04 0.44 -0.48 -0.55 8.42 7.86 2ahqA19 LYS 48 HA 0.02 -0.02 0.43 -0.75 4.32 3.99 2ahqA19 LYS 48 HB2 0.02 0.02 0.16 -0.04 1.87 2.02 2ahqA19 LYS 48 HB3 0.02 0.24 0.11 -0.04 1.79 2.11 2ahqA19 LYS 48 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2ahqA19 LYS 48 HG3 0.01 -0.03 0.19 -0.04 1.46 1.59 2ahqA19 LYS 48 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 2ahqA19 LYS 48 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2ahqA19 LYS 48 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2ahqA19 LYS 48 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 2ahqA19 GLU 49 H 0.03 0.59 -0.73 -0.55 8.60 7.94 2ahqA19 GLU 49 HA 0.00 0.02 0.36 -0.75 4.29 3.92 2ahqA19 GLU 49 HB2 0.01 -0.09 0.15 -0.04 2.09 2.11 2ahqA19 GLU 49 HB3 0.03 0.11 0.20 -0.04 1.99 2.28 2ahqA19 GLU 49 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.22 2ahqA19 GLU 49 HG3 -0.04 -0.06 -0.30 -0.04 2.34 1.90 2ahqA19 LYS 50 H -0.01 0.15 -1.10 -0.55 8.42 6.91 2ahqA19 LYS 50 HA -0.04 -0.03 0.31 -0.75 4.32 3.80 2ahqA19 LYS 50 HB2 -0.03 -0.00 -0.01 -0.04 1.87 1.79 2ahqA19 LYS 50 HB3 -0.04 0.28 0.02 -0.04 1.79 2.01 2ahqA19 LYS 50 HG2 -0.06 -0.07 0.12 -0.04 1.46 1.40 2ahqA19 LYS 50 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.41 2ahqA19 LYS 50 HD2 -0.04 -0.02 0.08 -0.04 1.69 1.67 2ahqA19 LYS 50 HD3 -0.06 0.13 0.21 -0.04 1.68 1.92 2ahqA19 LYS 50 HE2 -0.06 -0.01 0.07 -0.04 2.99 2.95 2ahqA19 LYS 50 HE3 -0.09 -0.05 0.11 -0.04 2.99 2.92 2ahqA19 GLY 51 H -0.10 0.36 0.13 -0.55 8.43 8.27 2ahqA19 GLY 51 HA2 -0.44 0.18 0.85 -0.51 4.01 4.09 2ahqA19 GLY 51 HA3 -0.54 0.04 0.21 -0.51 4.01 3.20 2ahqA19 PHE 52 H -0.04 0.33 0.24 -0.55 8.34 8.32 2ahqA19 PHE 52 HA -0.02 -0.01 0.52 -0.75 4.62 4.35 2ahqA19 PHE 52 HB2 -0.04 -0.03 -0.13 -0.04 3.15 2.91 2ahqA19 PHE 52 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.93 2ahqA19 PHE 52 HD2 -0.02 -0.12 -0.08 -0.04 7.28 7.02 2ahqA19 PHE 52 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.20 2ahqA19 PHE 52 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 2ahqA19 LYS 53 H 0.11 0.11 0.08 -0.55 8.42 8.18 2ahqA19 LYS 53 HA 0.03 0.23 0.85 -0.75 4.32 4.66 2ahqA19 LYS 53 HB2 0.03 -0.05 0.12 -0.04 1.87 1.92 2ahqA19 LYS 53 HB3 0.02 -0.01 0.22 -0.04 1.79 1.98 2ahqA19 LYS 53 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 2ahqA19 LYS 53 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 2ahqA19 LYS 53 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2ahqA19 LYS 53 HD3 -0.00 0.09 -0.16 -0.04 1.68 1.57 2ahqA19 LYS 53 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2ahqA19 LYS 53 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2ahqA19 VAL 54 H 0.02 0.36 0.06 -0.55 8.24 8.13 2ahqA19 VAL 54 HA -0.07 0.19 0.84 -0.75 4.13 4.33 2ahqA19 VAL 54 HB -0.06 0.04 -0.08 -0.04 2.12 1.99 2ahqA19 VAL 54 HG13 -0.24 -0.04 -0.03 -0.04 0.97 0.61 2ahqA19 VAL 54 HG23 -0.02 0.06 -0.43 -0.04 0.95 0.52 2ahqA19 ALA 55 H -0.07 0.15 0.16 -0.55 8.40 8.10 2ahqA19 ALA 55 HA -0.02 0.21 0.51 -0.75 4.34 4.28 2ahqA19 ALA 55 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.29 2ahqA19 ARG 56 H -0.01 0.30 0.13 -0.55 8.46 8.33 2ahqA19 ARG 56 HA -0.01 0.11 0.30 -0.75 4.34 3.99 2ahqA19 ARG 56 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 2ahqA19 ARG 56 HB3 0.00 0.05 -0.02 -0.04 1.80 1.79 2ahqA19 ARG 56 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 2ahqA19 ARG 56 HG3 0.00 -0.01 0.10 -0.04 1.67 1.72 2ahqA19 ARG 56 HD2 0.00 0.03 0.02 -0.04 3.22 3.22 2ahqA19 ARG 56 HD3 0.00 0.06 0.02 -0.04 3.22 3.27 2ahqA19 ARG 57 H -0.01 0.06 -0.45 -0.55 8.46 7.50 2ahqA19 ARG 57 HA 0.00 0.11 0.40 -0.75 4.34 4.09 2ahqA19 ARG 57 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 2ahqA19 ARG 57 HB3 -0.01 0.03 -0.00 -0.04 1.80 1.78 2ahqA19 ARG 57 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2ahqA19 ARG 57 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 2ahqA19 ARG 57 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2ahqA19 ARG 57 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.05 2ahqA19 THR 58 H -0.03 0.07 0.03 -0.55 8.28 7.81 2ahqA19 THR 58 HA -0.02 0.09 0.46 -0.75 4.39 4.17 2ahqA19 THR 58 HB -0.09 -0.17 0.24 -0.04 4.32 4.26 2ahqA19 THR 58 HG23 -0.29 0.04 -0.09 -0.04 1.22 0.84 2ahqA19 VAL 59 H -0.07 0.67 -0.14 -0.55 8.24 8.15 2ahqA19 VAL 59 HA -0.11 0.06 0.38 -0.75 4.13 3.70 2ahqA19 VAL 59 HB -0.01 0.07 0.01 -0.04 2.12 2.14 2ahqA19 VAL 59 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.94 2ahqA19 VAL 59 HG23 -0.07 -0.08 -0.31 -0.04 0.95 0.45 2ahqA19 ALA 60 H 0.00 0.76 -0.14 -0.55 8.40 8.47 2ahqA19 ALA 60 HA 0.03 -0.08 0.41 -0.75 4.34 3.95 2ahqA19 ALA 60 HB3 0.01 0.01 0.15 -0.04 1.41 1.55 2ahqA19 LYS 61 H 0.05 0.44 -0.26 -0.55 8.42 8.09 2ahqA19 LYS 61 HA 0.05 0.03 0.43 -0.75 4.32 4.08 2ahqA19 LYS 61 HB2 0.06 0.07 0.18 -0.04 1.87 2.14 2ahqA19 LYS 61 HB3 0.18 0.03 0.09 -0.04 1.79 2.05 2ahqA19 LYS 61 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 2ahqA19 LYS 61 HG3 0.04 -0.01 0.07 -0.04 1.46 1.52 2ahqA19 LYS 61 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 2ahqA19 LYS 61 HD3 0.06 -0.02 0.00 -0.04 1.68 1.68 2ahqA19 LYS 61 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2ahqA19 LYS 61 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2ahqA19 TYR 62 H 0.27 0.45 -0.10 -0.55 8.29 8.36 2ahqA19 TYR 62 HA -0.03 0.01 0.46 -0.75 4.56 4.25 2ahqA19 TYR 62 HB2 -0.03 0.06 0.23 -0.04 3.06 3.29 2ahqA19 TYR 62 HB3 -0.04 0.03 -0.04 -0.04 2.98 2.89 2ahqA19 TYR 62 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.04 2ahqA19 TYR 62 HE2 -0.06 -0.07 -0.31 -0.04 6.85 6.36 2ahqA19 ARG 63 H 0.11 0.85 -0.04 -0.55 8.46 8.83 2ahqA19 ARG 63 HA 0.05 0.09 0.15 -0.75 4.34 3.88 2ahqA19 ARG 63 HB2 0.04 -0.07 0.11 -0.04 1.90 1.94 2ahqA19 ARG 63 HB3 0.03 0.22 0.10 -0.04 1.80 2.12 2ahqA19 ARG 63 HG2 0.02 0.07 -0.14 -0.04 1.67 1.58 2ahqA19 ARG 63 HG3 0.03 -0.07 0.08 -0.04 1.67 1.67 2ahqA19 ARG 63 HD2 0.02 -0.25 0.09 -0.04 3.22 3.04 2ahqA19 ARG 63 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 2ahqA19 GLU 64 H 0.03 0.33 -0.59 -0.55 8.60 7.82 2ahqA19 GLU 64 HA 0.00 0.01 0.39 -0.75 4.29 3.94 2ahqA19 GLU 64 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2ahqA19 GLU 64 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2ahqA19 GLU 64 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2ahqA19 GLU 64 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2ahqA19 MET 65 H -0.03 0.24 -0.08 -0.55 8.47 8.05 2ahqA19 MET 65 HA -0.06 0.02 0.48 -0.75 4.52 4.20 2ahqA19 MET 65 HB2 -0.21 0.05 0.21 -0.04 2.15 2.16 2ahqA19 MET 65 HB3 -0.18 -0.07 0.03 -0.04 2.03 1.76 2ahqA19 MET 65 HG2 -0.10 -0.02 0.04 -0.04 2.63 2.50 2ahqA19 MET 65 HG3 -0.09 0.11 0.08 -0.04 2.56 2.62 2ahqA19 MET 65 HE3 -0.09 0.00 -0.15 -0.04 2.10 1.82 2ahqA19 LEU 66 H -0.03 0.77 -0.24 -0.55 8.37 8.32 2ahqA19 LEU 66 HA -0.03 0.08 0.52 -0.75 4.35 4.16 2ahqA19 LEU 66 HB2 -0.04 -0.01 0.00 -0.04 1.64 1.55 2ahqA19 LEU 66 HB3 -0.08 0.10 -0.21 -0.04 1.64 1.41 2ahqA19 LEU 66 HG -0.08 -0.03 -0.08 -0.04 1.64 1.42 2ahqA19 LEU 66 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.70 2ahqA19 LEU 66 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2ahqA19 GLY 67 H -0.01 0.19 -0.04 -0.55 8.43 8.03 2ahqA19 GLY 67 HA2 0.02 0.05 0.48 -0.51 4.01 4.05 2ahqA19 GLY 67 HA3 0.01 0.03 0.21 -0.51 4.01 3.76