============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 19 0.840 4.477 -4.526 7.250 -99.200 -91.000 TYR 42 0.840 -1.811 -1.055 12.272 -99.200 -91.000 PHE 53 1.000 6.516 4.406 9.062 -99.200 -91.000 TRP 80 1.040 5.169 -10.150 -7.509 -99.200 -91.000 TRP6 80 1.020 3.767 -11.748 -6.491 -99.200 -91.000 PHE 81 1.000 6.492 -1.858 -8.076 -99.200 -91.000 HIS 82 0.900 4.125 -4.955 -16.717 -99.200 -91.000 TYR 97 0.840 -3.800 -8.196 -3.555 -99.200 -91.000 HIS 103 0.900 5.016 -17.810 7.971 -99.200 -91.000 HIS 104 0.900 0.146 -16.374 14.649 -99.200 -91.000 HIS 105 0.900 7.960 -16.875 17.701 -99.200 -91.000 HIS 106 0.900 -1.002 -21.082 19.678 -99.200 -91.000 HIS 107 0.900 6.597 -19.993 24.184 -99.200 -91.000 HIS 108 0.900 4.723 -14.914 24.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqoA8 MET 1 HA -0.01 0.04 0.14 -0.75 4.52 3.93 2jqoA8 MET 1 HB2 -0.01 0.01 0.02 -0.04 2.15 2.12 2jqoA8 MET 1 HB3 -0.01 -0.27 0.17 -0.04 2.03 1.88 2jqoA8 MET 1 HG2 -0.01 0.03 0.05 -0.04 2.63 2.66 2jqoA8 MET 1 HG3 -0.01 0.04 0.04 -0.04 2.56 2.59 2jqoA8 MET 1 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 2jqoA8 ASN 2 H -0.01 0.14 0.10 -0.55 8.53 8.21 2jqoA8 ASN 2 HA -0.01 0.10 0.23 -0.75 4.76 4.32 2jqoA8 ASN 2 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.94 2jqoA8 ASN 2 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 2jqoA8 ASN 2 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2jqoA8 ASN 2 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2jqoA8 LYS 3 H -0.01 0.10 -0.13 -0.55 8.42 7.82 2jqoA8 LYS 3 HA -0.02 0.09 0.37 -0.75 4.32 4.00 2jqoA8 LYS 3 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 2jqoA8 LYS 3 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.75 2jqoA8 LYS 3 HG2 -0.02 0.23 0.17 -0.04 1.46 1.80 2jqoA8 LYS 3 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 2jqoA8 LYS 3 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 2jqoA8 LYS 3 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2jqoA8 LYS 3 HE2 -0.02 0.17 0.04 -0.04 2.99 3.13 2jqoA8 LYS 3 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 2jqoA8 ASN 4 H -0.01 0.41 -0.61 -0.55 8.53 7.77 2jqoA8 ASN 4 HA -0.02 0.03 0.22 -0.75 4.76 4.24 2jqoA8 ASN 4 HB2 -0.01 0.23 0.04 -0.04 2.88 3.09 2jqoA8 ASN 4 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 2jqoA8 ASN 4 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.93 2jqoA8 ASN 4 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 2jqoA8 GLU 5 H -0.02 0.26 -0.55 -0.55 8.60 7.74 2jqoA8 GLU 5 HA -0.02 0.10 0.63 -0.75 4.29 4.25 2jqoA8 GLU 5 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 2jqoA8 GLU 5 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 2jqoA8 GLU 5 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2jqoA8 GLU 5 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2jqoA8 GLN 6 H -0.03 0.39 -0.26 -0.55 8.47 8.03 2jqoA8 GLN 6 HA -0.04 0.13 0.93 -0.75 4.36 4.62 2jqoA8 GLN 6 HB2 -0.04 0.00 0.14 -0.04 2.15 2.22 2jqoA8 GLN 6 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.88 2jqoA8 GLN 6 HG2 -0.04 0.09 -0.18 -0.04 2.40 2.23 2jqoA8 GLN 6 HG3 -0.03 -0.05 -0.24 -0.04 2.39 2.02 2jqoA8 GLN 6 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.89 2jqoA8 GLN 6 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 2jqoA8 ASN 7 H -0.04 0.20 0.03 -0.55 8.53 8.18 2jqoA8 ASN 7 HA -0.02 0.13 0.43 -0.75 4.76 4.55 2jqoA8 ASN 7 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 2jqoA8 ASN 7 HB3 -0.00 -0.03 -0.15 -0.04 2.79 2.57 2jqoA8 ASN 7 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 2jqoA8 ASN 7 HD22 0.01 0.00 -0.07 -0.04 7.74 7.63 2jqoA8 GLY 8 H -0.04 0.07 -0.13 -0.55 8.43 7.79 2jqoA8 GLY 8 HA2 -0.07 0.06 0.28 -0.51 4.01 3.77 2jqoA8 GLY 8 HA3 -0.05 0.06 0.18 -0.51 4.01 3.69 2jqoA8 ASP 9 H -0.04 0.23 0.27 -0.55 8.40 8.31 2jqoA8 ASP 9 HA -0.04 0.07 0.23 -0.75 4.63 4.14 2jqoA8 ASP 9 HB2 -0.02 0.01 0.10 -0.04 2.71 2.75 2jqoA8 ASP 9 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.74 2jqoA8 GLU 10 H -0.02 0.35 -0.48 -0.55 8.60 7.90 2jqoA8 GLU 10 HA -0.01 0.13 0.58 -0.75 4.29 4.23 2jqoA8 GLU 10 HB2 -0.00 0.03 -0.05 -0.04 2.09 2.03 2jqoA8 GLU 10 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 2jqoA8 GLU 10 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2jqoA8 GLU 10 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2jqoA8 THR 11 H -0.01 0.51 -0.48 -0.55 8.28 7.75 2jqoA8 THR 11 HA 0.04 0.14 0.86 -0.75 4.39 4.67 2jqoA8 THR 11 HB 0.28 0.02 -0.12 -0.04 4.32 4.46 2jqoA8 THR 11 HG23 0.10 -0.01 -0.21 -0.04 1.22 1.07 2jqoA8 LYS 12 H -0.05 0.16 0.06 -0.55 8.42 8.03 2jqoA8 LYS 12 HA -0.05 0.11 0.65 -0.75 4.32 4.28 2jqoA8 LYS 12 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.87 2jqoA8 LYS 12 HB3 -0.05 0.02 -0.06 -0.04 1.79 1.66 2jqoA8 LYS 12 HG2 -0.03 0.05 -0.11 -0.04 1.46 1.33 2jqoA8 LYS 12 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.36 2jqoA8 LYS 12 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 2jqoA8 LYS 12 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 2jqoA8 LYS 12 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.92 2jqoA8 LYS 12 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2jqoA8 MET 13 H -0.07 0.20 0.16 -0.55 8.47 8.21 2jqoA8 MET 13 HA -0.03 0.22 0.81 -0.75 4.52 4.77 2jqoA8 MET 13 HB2 -0.22 -0.02 0.04 -0.04 2.15 1.91 2jqoA8 MET 13 HB3 0.07 -0.04 -0.14 -0.04 2.03 1.88 2jqoA8 MET 13 HG2 -0.05 0.11 -0.15 -0.04 2.63 2.51 2jqoA8 MET 13 HG3 -0.12 -0.03 -0.09 -0.04 2.56 2.29 2jqoA8 MET 13 HE3 0.16 -0.04 -0.24 -0.04 2.10 1.95 2jqoA8 GLN 14 H -0.19 0.57 0.19 -0.55 8.47 8.50 2jqoA8 GLN 14 HA -0.12 0.07 0.57 -0.75 4.36 4.13 2jqoA8 GLN 14 HB2 -1.49 -0.04 0.16 -0.04 2.15 0.73 2jqoA8 GLN 14 HB3 -0.56 0.02 -0.07 -0.04 2.02 1.37 2jqoA8 GLN 14 HG2 -0.17 0.12 -0.02 -0.04 2.40 2.29 2jqoA8 GLN 14 HG3 -0.05 -0.04 -0.06 -0.04 2.39 2.20 2jqoA8 GLN 14 HE21 -0.05 0.07 -0.10 -0.04 6.97 6.84 2jqoA8 GLN 14 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.52 2jqoA8 SER 15 H 0.02 0.17 0.19 -0.55 8.46 8.29 2jqoA8 SER 15 HA -0.32 0.18 0.59 -0.75 4.49 4.19 2jqoA8 SER 15 HB2 0.05 -0.02 0.18 -0.04 3.95 4.11 2jqoA8 SER 15 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2jqoA8 LEU 16 H -0.32 0.86 0.36 -0.55 8.37 8.72 2jqoA8 LEU 16 HA -0.04 0.14 0.94 -0.75 4.35 4.64 2jqoA8 LEU 16 HB2 0.16 -0.01 -0.24 -0.04 1.64 1.52 2jqoA8 LEU 16 HB3 0.18 -0.07 0.02 -0.04 1.64 1.73 2jqoA8 LEU 16 HG 0.31 -0.06 -0.11 -0.04 1.64 1.74 2jqoA8 LEU 16 HD13 0.05 0.01 -0.28 -0.04 0.93 0.67 2jqoA8 LEU 16 HD23 0.09 -0.01 0.06 -0.04 0.89 0.98 2jqoA8 VAL 17 H -0.06 0.19 0.16 -0.55 8.24 7.98 2jqoA8 VAL 17 HA -0.18 0.11 1.05 -0.75 4.13 4.36 2jqoA8 VAL 17 HB -0.13 -0.04 0.05 -0.04 2.12 1.97 2jqoA8 VAL 17 HG13 -0.04 0.01 0.10 -0.04 0.97 1.00 2jqoA8 VAL 17 HG23 -0.21 0.01 -0.12 -0.04 0.95 0.59 2jqoA8 GLY 18 H -0.19 0.75 0.46 -0.55 8.43 8.90 2jqoA8 GLY 18 HA2 -0.02 0.37 0.80 -0.51 4.01 4.65 2jqoA8 GLY 18 HA3 -0.05 -0.07 0.15 -0.51 4.01 3.54 2jqoA8 TYR 19 H 0.14 0.42 0.27 -0.55 8.29 8.56 2jqoA8 TYR 19 HA -0.06 0.22 1.14 -0.75 4.56 5.11 2jqoA8 TYR 19 HB2 -0.09 -0.04 0.20 -0.04 3.06 3.08 2jqoA8 TYR 19 HB3 -0.01 0.05 -0.03 -0.04 2.98 2.95 2jqoA8 TYR 19 HD2 -0.04 0.08 -0.13 -0.04 7.15 7.01 2jqoA8 TYR 19 HE2 -0.03 -0.04 -0.14 -0.04 6.85 6.59 2jqoA8 VAL 20 H -0.02 0.75 0.37 -0.55 8.24 8.79 2jqoA8 VAL 20 HA 0.00 0.05 0.64 -0.75 4.13 4.06 2jqoA8 VAL 20 HB -0.05 0.09 0.31 -0.04 2.12 2.43 2jqoA8 VAL 20 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.60 2jqoA8 VAL 20 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.74 2jqoA8 VAL 21 H 0.03 0.35 0.42 -0.55 8.24 8.50 2jqoA8 VAL 21 HA 0.12 0.07 1.01 -0.75 4.13 4.58 2jqoA8 VAL 21 HB 0.09 -0.02 -0.07 -0.04 2.12 2.08 2jqoA8 VAL 21 HG13 -0.00 0.03 0.02 -0.04 0.97 0.98 2jqoA8 VAL 21 HG23 0.14 0.00 -0.05 -0.04 0.95 1.00 2jqoA8 LEU 22 H 0.02 0.31 0.35 -0.55 8.37 8.51 2jqoA8 LEU 22 HA 0.03 0.26 0.98 -0.75 4.35 4.86 2jqoA8 LEU 22 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 2jqoA8 LEU 22 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 2jqoA8 LEU 22 HG 0.03 -0.03 -0.36 -0.04 1.64 1.24 2jqoA8 LEU 22 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2jqoA8 LEU 22 HD23 0.03 0.07 -0.07 -0.04 0.89 0.88 2jqoA8 LYS 23 H 0.02 0.27 0.16 -0.55 8.42 8.31 2jqoA8 LYS 23 HA 0.01 0.07 1.02 -0.75 4.32 4.67 2jqoA8 LYS 23 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 2jqoA8 LYS 23 HB3 0.01 0.04 -0.16 -0.04 1.79 1.64 2jqoA8 LYS 23 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2jqoA8 LYS 23 HG3 0.00 -0.03 -0.35 -0.04 1.46 1.04 2jqoA8 LYS 23 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.54 2jqoA8 LYS 23 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 2jqoA8 LYS 23 HE2 -0.00 -0.09 -0.11 -0.04 2.99 2.75 2jqoA8 LYS 23 HE3 -0.02 -0.05 -0.30 -0.04 2.99 2.59 2jqoA8 ASP 24 H 0.02 0.42 0.20 -0.55 8.40 8.49 2jqoA8 ASP 24 HA 0.01 0.20 0.89 -0.75 4.63 4.98 2jqoA8 ASP 24 HB2 0.01 0.04 -0.00 -0.04 2.71 2.71 2jqoA8 ASP 24 HB3 0.01 0.16 0.18 -0.04 2.70 3.01 2jqoA8 ASN 25 H 0.02 0.24 0.14 -0.55 8.53 8.38 2jqoA8 ASN 25 HA 0.01 0.08 0.31 -0.75 4.76 4.41 2jqoA8 ASN 25 HB2 0.01 0.41 0.38 -0.04 2.88 3.64 2jqoA8 ASN 25 HB3 0.01 -0.12 -0.03 -0.04 2.79 2.61 2jqoA8 ASN 25 HD21 0.01 -0.02 -0.24 -0.04 7.03 6.74 2jqoA8 ASN 25 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2jqoA8 GLU 26 H 0.01 0.07 0.12 -0.55 8.60 8.26 2jqoA8 GLU 26 HA 0.02 0.30 0.79 -0.75 4.29 4.64 2jqoA8 GLU 26 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.02 2jqoA8 GLU 26 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 2jqoA8 GLU 26 HG2 0.01 0.10 -0.05 -0.04 2.34 2.36 2jqoA8 GLU 26 HG3 0.01 -0.10 -0.05 -0.04 2.34 2.15 2jqoA8 ARG 27 H 0.02 -0.15 0.17 -0.55 8.46 7.94 2jqoA8 ARG 27 HA 0.03 0.17 1.06 -0.75 4.34 4.85 2jqoA8 ARG 27 HB2 0.01 -0.09 0.03 -0.04 1.90 1.81 2jqoA8 ARG 27 HB3 0.01 0.10 -0.08 -0.04 1.80 1.80 2jqoA8 ARG 27 HG2 0.01 0.04 -0.22 -0.04 1.67 1.46 2jqoA8 ARG 27 HG3 0.01 -0.03 -0.27 -0.04 1.67 1.34 2jqoA8 ARG 27 HD2 0.01 0.04 -0.11 -0.04 3.22 3.11 2jqoA8 ARG 27 HD3 0.01 0.03 -0.11 -0.04 3.22 3.11 2jqoA8 ALA 28 H 0.03 0.69 0.31 -0.55 8.40 8.88 2jqoA8 ALA 28 HA 0.02 0.08 0.98 -0.75 4.34 4.67 2jqoA8 ALA 28 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 2jqoA8 ILE 29 H 0.01 0.68 0.20 -0.55 8.25 8.59 2jqoA8 ILE 29 HA 0.01 0.18 0.97 -0.75 4.18 4.57 2jqoA8 ILE 29 HB 0.01 -0.08 0.12 -0.04 1.89 1.91 2jqoA8 ILE 29 HG12 0.01 0.03 -0.24 -0.04 1.49 1.24 2jqoA8 ILE 29 HG13 0.01 -0.09 -0.32 -0.04 1.21 0.77 2jqoA8 ILE 29 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 2jqoA8 ILE 29 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 2jqoA8 LEU 30 H 0.00 0.83 0.40 -0.55 8.37 9.05 2jqoA8 LEU 30 HA 0.01 0.33 0.97 -0.75 4.35 4.90 2jqoA8 LEU 30 HB2 0.00 0.01 -0.05 -0.04 1.64 1.56 2jqoA8 LEU 30 HB3 -0.00 -0.05 -0.19 -0.04 1.64 1.36 2jqoA8 LEU 30 HG 0.01 0.02 -0.22 -0.04 1.64 1.41 2jqoA8 LEU 30 HD13 0.00 0.00 -0.18 -0.04 0.93 0.71 2jqoA8 LEU 30 HD23 -0.01 0.00 -0.43 -0.04 0.89 0.42 2jqoA8 ILE 31 H 0.01 0.46 0.35 -0.55 8.25 8.53 2jqoA8 ILE 31 HA -0.05 0.12 1.03 -0.75 4.18 4.52 2jqoA8 ILE 31 HB -0.13 -0.04 0.24 -0.04 1.89 1.92 2jqoA8 ILE 31 HG12 -0.24 0.03 -0.01 -0.04 1.49 1.23 2jqoA8 ILE 31 HG13 -0.14 -0.04 0.02 -0.04 1.21 1.01 2jqoA8 ILE 31 HG23 -0.39 0.03 -0.05 -0.04 0.93 0.47 2jqoA8 ILE 31 HD13 -0.78 0.01 0.01 -0.04 0.88 0.08 2jqoA8 THR 32 H 0.00 0.57 0.40 -0.55 8.28 8.70 2jqoA8 THR 32 HA 0.03 0.19 0.64 -0.75 4.39 4.49 2jqoA8 THR 32 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 2jqoA8 THR 32 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2jqoA8 ASP 33 H 0.02 0.26 0.03 -0.55 8.40 8.16 2jqoA8 ASP 33 HA 0.06 0.09 0.70 -0.75 4.63 4.72 2jqoA8 ASP 33 HB2 0.12 0.01 0.13 -0.04 2.71 2.93 2jqoA8 ASP 33 HB3 0.15 -0.02 0.17 -0.04 2.70 2.95 2jqoA8 THR 34 H 0.08 0.26 0.12 -0.55 8.28 8.19 2jqoA8 THR 34 HA 0.30 0.05 0.21 -0.75 4.39 4.20 2jqoA8 THR 34 HB 0.16 0.08 0.02 -0.04 4.32 4.55 2jqoA8 THR 34 HG23 0.07 0.00 0.14 -0.04 1.22 1.39 2jqoA8 LYS 35 H -0.25 0.45 0.37 -0.55 8.42 8.43 2jqoA8 LYS 35 HA -0.08 0.07 0.53 -0.75 4.32 4.09 2jqoA8 LYS 35 HB2 0.04 0.03 -0.15 -0.04 1.87 1.76 2jqoA8 LYS 35 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 2jqoA8 LYS 35 HG2 0.08 -0.03 -0.08 -0.04 1.46 1.39 2jqoA8 LYS 35 HG3 -0.02 0.10 -0.28 -0.04 1.46 1.22 2jqoA8 LYS 35 HD2 -0.02 -0.10 0.11 -0.04 1.69 1.64 2jqoA8 LYS 35 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 2jqoA8 LYS 35 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 2jqoA8 LYS 35 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2jqoA8 ALA 36 H -0.13 0.11 0.04 -0.55 8.40 7.88 2jqoA8 ALA 36 HA -0.40 0.11 0.52 -0.75 4.34 3.82 2jqoA8 ALA 36 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 2jqoA8 PRO 37 HA -0.16 0.04 0.45 -0.51 4.44 4.26 2jqoA8 PRO 37 HB2 -0.87 0.06 -0.06 -0.04 2.28 1.37 2jqoA8 PRO 37 HB3 -0.31 -0.01 0.08 -0.04 2.02 1.73 2jqoA8 PRO 37 HG2 -0.12 0.00 0.03 -0.04 2.03 1.91 2jqoA8 PRO 37 HG3 -0.39 0.11 0.10 -0.04 2.03 1.81 2jqoA8 PRO 37 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 2jqoA8 PRO 37 HD3 -0.56 0.28 0.40 -0.04 3.65 3.73 2jqoA8 GLY 38 H -0.19 0.07 0.17 -0.55 8.43 7.93 2jqoA8 GLY 38 HA2 -0.09 0.25 0.63 -0.51 4.01 4.28 2jqoA8 GLY 38 HA3 -0.10 -0.01 0.39 -0.51 4.01 3.77 2jqoA8 LYS 39 H -0.01 0.20 0.18 -0.55 8.42 8.24 2jqoA8 LYS 39 HA 0.31 0.19 0.36 -0.75 4.32 4.43 2jqoA8 LYS 39 HB2 0.09 0.06 0.14 -0.04 1.87 2.12 2jqoA8 LYS 39 HB3 0.04 -0.03 0.11 -0.04 1.79 1.87 2jqoA8 LYS 39 HG2 0.07 0.00 -0.09 -0.04 1.46 1.40 2jqoA8 LYS 39 HG3 0.13 0.06 0.09 -0.04 1.46 1.69 2jqoA8 LYS 39 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 2jqoA8 LYS 39 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2jqoA8 LYS 39 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 2jqoA8 LYS 39 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 2jqoA8 GLU 40 H -0.03 0.03 -0.21 -0.55 8.60 7.84 2jqoA8 GLU 40 HA 0.02 0.21 0.58 -0.75 4.29 4.34 2jqoA8 GLU 40 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.02 2jqoA8 GLU 40 HB3 -0.01 0.05 0.01 -0.04 1.99 2.01 2jqoA8 GLU 40 HG2 0.01 0.07 -0.01 -0.04 2.34 2.36 2jqoA8 GLU 40 HG3 -0.00 -0.07 -0.00 -0.04 2.34 2.22 2jqoA8 ASP 41 H -0.15 0.04 -0.36 -0.55 8.40 7.39 2jqoA8 ASP 41 HA -0.06 0.06 0.46 -0.75 4.63 4.34 2jqoA8 ASP 41 HB2 -0.41 0.22 0.13 -0.04 2.71 2.61 2jqoA8 ASP 41 HB3 -0.16 0.07 0.04 -0.04 2.70 2.61 2jqoA8 TYR 42 H -0.27 0.31 -0.33 -0.55 8.29 7.45 2jqoA8 TYR 42 HA -0.01 0.10 0.47 -0.75 4.56 4.37 2jqoA8 TYR 42 HB2 -0.00 0.13 0.01 -0.04 3.06 3.16 2jqoA8 TYR 42 HB3 -0.00 0.01 0.05 -0.04 2.98 3.00 2jqoA8 TYR 42 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.05 2jqoA8 TYR 42 HE2 -0.02 -0.05 -0.10 -0.04 6.85 6.63 2jqoA8 ASN 43 H 0.05 0.07 -0.84 -0.55 8.53 7.26 2jqoA8 ASN 43 HA 0.06 0.13 0.67 -0.75 4.76 4.86 2jqoA8 ASN 43 HB2 0.03 0.09 0.13 -0.04 2.88 3.09 2jqoA8 ASN 43 HB3 0.03 -0.08 0.08 -0.04 2.79 2.78 2jqoA8 ASN 43 HD21 0.03 -0.10 0.03 -0.04 7.03 6.94 2jqoA8 ASN 43 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.67 2jqoA8 LEU 44 H 0.02 0.15 -0.24 -0.55 8.37 7.76 2jqoA8 LEU 44 HA 0.01 -0.04 0.45 -0.75 4.35 4.02 2jqoA8 LEU 44 HB2 0.02 0.21 0.10 -0.04 1.64 1.92 2jqoA8 LEU 44 HB3 0.02 -0.15 0.04 -0.04 1.64 1.51 2jqoA8 LEU 44 HG -0.01 0.18 0.09 -0.04 1.64 1.87 2jqoA8 LEU 44 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2jqoA8 LEU 44 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 2jqoA8 SER 45 H 0.01 0.02 0.17 -0.55 8.46 8.11 2jqoA8 SER 45 HA 0.02 0.26 0.51 -0.75 4.49 4.52 2jqoA8 SER 45 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 2jqoA8 SER 45 HB3 0.01 0.15 0.14 -0.04 3.93 4.19 2jqoA8 GLU 46 H 0.02 0.21 0.16 -0.55 8.60 8.44 2jqoA8 GLU 46 HA 0.02 0.14 0.33 -0.75 4.29 4.03 2jqoA8 GLU 46 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 2jqoA8 GLU 46 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 2jqoA8 GLU 46 HG2 0.01 0.00 -0.23 -0.04 2.34 2.09 2jqoA8 GLU 46 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 2jqoA8 GLY 47 H 0.01 0.10 -0.09 -0.55 8.43 7.91 2jqoA8 GLY 47 HA2 0.01 0.13 0.29 -0.51 4.01 3.94 2jqoA8 GLY 47 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 2jqoA8 GLN 48 H 0.01 0.05 -0.36 -0.55 8.47 7.63 2jqoA8 GLN 48 HA 0.01 0.10 0.34 -0.75 4.36 4.06 2jqoA8 GLN 48 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 2jqoA8 GLN 48 HB3 0.01 0.05 0.03 -0.04 2.02 2.06 2jqoA8 GLN 48 HG2 0.01 -0.07 0.03 -0.04 2.40 2.32 2jqoA8 GLN 48 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 2jqoA8 GLN 48 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2jqoA8 GLN 48 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 2jqoA8 LEU 49 H 0.03 0.59 -0.22 -0.55 8.37 8.22 2jqoA8 LEU 49 HA 0.11 0.03 0.53 -0.75 4.35 4.26 2jqoA8 LEU 49 HB2 0.04 0.11 0.03 -0.04 1.64 1.78 2jqoA8 LEU 49 HB3 0.07 -0.04 -0.05 -0.04 1.64 1.57 2jqoA8 LEU 49 HG 0.04 -0.02 -0.14 -0.04 1.64 1.47 2jqoA8 LEU 49 HD13 0.03 0.04 -0.13 -0.04 0.93 0.83 2jqoA8 LEU 49 HD23 0.06 0.01 0.02 -0.04 0.89 0.95 2jqoA8 MET 50 H 0.04 0.47 -0.27 -0.55 8.47 8.17 2jqoA8 MET 50 HA 0.06 0.05 0.34 -0.75 4.52 4.22 2jqoA8 MET 50 HB2 0.02 0.08 0.07 -0.04 2.15 2.29 2jqoA8 MET 50 HB3 0.02 -0.05 0.04 -0.04 2.03 2.00 2jqoA8 MET 50 HG2 0.03 -0.04 -0.07 -0.04 2.63 2.51 2jqoA8 MET 50 HG3 0.03 0.17 -0.02 -0.04 2.56 2.70 2jqoA8 MET 50 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.94 2jqoA8 ASN 51 H 0.03 0.17 -0.60 -0.55 8.53 7.58 2jqoA8 ASN 51 HA 0.00 0.11 0.78 -0.75 4.76 4.90 2jqoA8 ASN 51 HB2 -0.00 0.06 0.15 -0.04 2.88 3.05 2jqoA8 ASN 51 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.71 2jqoA8 ASN 51 HD21 -0.00 -0.07 -0.10 -0.04 7.03 6.82 2jqoA8 ASN 51 HD22 0.00 -0.07 -0.11 -0.04 7.74 7.52 2jqoA8 LYS 52 H 0.02 0.47 -0.00 -0.55 8.42 8.35 2jqoA8 LYS 52 HA -0.13 0.05 0.45 -0.75 4.32 3.94 2jqoA8 LYS 52 HB2 -0.03 0.06 0.16 -0.04 1.87 2.01 2jqoA8 LYS 52 HB3 0.05 0.00 0.17 -0.04 1.79 1.98 2jqoA8 LYS 52 HG2 -0.57 0.02 -0.09 -0.04 1.46 0.77 2jqoA8 LYS 52 HG3 -0.20 -0.01 0.06 -0.04 1.46 1.27 2jqoA8 LYS 52 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 2jqoA8 LYS 52 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 2jqoA8 LYS 52 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.81 2jqoA8 LYS 52 HE3 -0.11 0.01 0.00 -0.04 2.99 2.85 2jqoA8 PHE 53 H 0.16 0.55 -0.12 -0.55 8.34 8.38 2jqoA8 PHE 53 HA -0.02 0.22 0.80 -0.75 4.62 4.87 2jqoA8 PHE 53 HB2 -0.02 0.10 0.08 -0.04 3.15 3.26 2jqoA8 PHE 53 HB3 -0.01 -0.09 0.07 -0.04 3.06 2.98 2jqoA8 PHE 53 HD2 -0.03 0.00 0.00 -0.04 7.28 7.21 2jqoA8 PHE 53 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.20 2jqoA8 PHE 53 HZ -0.09 -0.03 -0.08 -0.04 7.32 7.08 2jqoA8 LYS 54 H -0.00 0.33 -0.76 -0.55 8.42 7.44 2jqoA8 LYS 54 HA 0.04 0.22 0.37 -0.75 4.32 4.20 2jqoA8 LYS 54 HB2 -0.00 0.17 0.15 -0.04 1.87 2.15 2jqoA8 LYS 54 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 2jqoA8 LYS 54 HG2 0.01 -0.07 -0.08 -0.04 1.46 1.28 2jqoA8 LYS 54 HG3 0.01 0.07 0.14 -0.04 1.46 1.64 2jqoA8 LYS 54 HD2 -0.00 0.01 0.08 -0.04 1.69 1.74 2jqoA8 LYS 54 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 2jqoA8 LYS 54 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2jqoA8 LYS 54 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2jqoA8 ASN 55 H 0.03 0.20 0.27 -0.55 8.53 8.48 2jqoA8 ASN 55 HA 0.02 -0.01 0.44 -0.75 4.76 4.46 2jqoA8 ASN 55 HB2 0.02 0.26 -0.05 -0.04 2.88 3.06 2jqoA8 ASN 55 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 2jqoA8 ASN 55 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 2jqoA8 ASN 55 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 2jqoA8 ASN 56 H 0.07 0.44 -0.95 -0.55 8.53 7.55 2jqoA8 ASN 56 HA 0.05 0.16 0.83 -0.75 4.76 5.05 2jqoA8 ASN 56 HB2 0.18 0.12 -0.06 -0.04 2.88 3.08 2jqoA8 ASN 56 HB3 0.13 -0.20 0.18 -0.04 2.79 2.87 2jqoA8 ASN 56 HD21 0.06 0.35 -0.15 -0.04 7.03 7.25 2jqoA8 ASN 56 HD22 0.04 -0.06 -0.07 -0.04 7.74 7.60 2jqoA8 ILE 57 H 0.05 0.07 -0.14 -0.55 8.25 7.68 2jqoA8 ILE 57 HA 0.01 0.08 1.13 -0.75 4.18 4.64 2jqoA8 ILE 57 HB 0.06 0.07 -0.08 -0.04 1.89 1.90 2jqoA8 ILE 57 HG12 0.01 -0.04 -0.34 -0.04 1.49 1.08 2jqoA8 ILE 57 HG13 -0.01 0.07 -0.32 -0.04 1.21 0.91 2jqoA8 ILE 57 HG23 0.04 -0.03 0.02 -0.04 0.93 0.92 2jqoA8 ILE 57 HD13 0.02 -0.01 -0.26 -0.04 0.88 0.59 2jqoA8 VAL 58 H -0.01 0.81 0.35 -0.55 8.24 8.85 2jqoA8 VAL 58 HA -0.03 0.27 0.96 -0.75 4.13 4.58 2jqoA8 VAL 58 HB -0.03 -0.03 -0.02 -0.04 2.12 2.00 2jqoA8 VAL 58 HG13 -0.12 0.02 -0.37 -0.04 0.97 0.46 2jqoA8 VAL 58 HG23 -0.04 -0.01 -0.25 -0.04 0.95 0.60 2jqoA8 ILE 59 H -0.03 0.59 0.19 -0.55 8.25 8.45 2jqoA8 ILE 59 HA -0.00 0.18 1.01 -0.75 4.18 4.61 2jqoA8 ILE 59 HB -0.01 -0.00 0.10 -0.04 1.89 1.93 2jqoA8 ILE 59 HG12 0.00 -0.04 -0.17 -0.04 1.49 1.24 2jqoA8 ILE 59 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.05 2jqoA8 ILE 59 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 2jqoA8 ILE 59 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 2jqoA8 VAL 60 H 0.01 0.74 0.39 -0.55 8.24 8.83 2jqoA8 VAL 60 HA -0.02 0.12 0.84 -0.75 4.13 4.33 2jqoA8 VAL 60 HB 0.07 0.04 0.04 -0.04 2.12 2.22 2jqoA8 VAL 60 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2jqoA8 VAL 60 HG23 0.06 0.02 0.01 -0.04 0.95 0.99 2jqoA8 GLY 61 H 0.02 0.56 0.10 -0.55 8.43 8.57 2jqoA8 GLY 61 HA2 0.02 0.11 0.78 -0.51 4.01 4.41 2jqoA8 GLY 61 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 2jqoA8 LEU 62 H 0.03 0.44 0.33 -0.55 8.37 8.62 2jqoA8 LEU 62 HA 0.02 0.09 0.48 -0.75 4.35 4.19 2jqoA8 LEU 62 HB2 0.04 0.32 0.13 -0.04 1.64 2.08 2jqoA8 LEU 62 HB3 0.05 -0.05 0.07 -0.04 1.64 1.67 2jqoA8 LEU 62 HG 0.06 -0.04 -0.07 -0.04 1.64 1.55 2jqoA8 LEU 62 HD13 0.08 -0.01 -0.30 -0.04 0.93 0.66 2jqoA8 LEU 62 HD23 0.16 -0.01 -0.20 -0.04 0.89 0.80 2jqoA8 SER 63 H 0.02 0.31 -0.64 -0.55 8.46 7.59 2jqoA8 SER 63 HA 0.00 0.09 0.31 -0.75 4.49 4.14 2jqoA8 SER 63 HB2 0.01 -0.06 0.05 -0.04 3.95 3.90 2jqoA8 SER 63 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2jqoA8 GLU 64 H -0.01 0.23 -0.05 -0.55 8.60 8.23 2jqoA8 GLU 64 HA -0.02 0.14 0.52 -0.75 4.29 4.17 2jqoA8 GLU 64 HB2 -0.03 -0.00 0.25 -0.04 2.09 2.27 2jqoA8 GLU 64 HB3 -0.04 0.08 0.25 -0.04 1.99 2.24 2jqoA8 GLU 64 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 2jqoA8 GLU 64 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 2jqoA8 ILE 65 H -0.03 0.32 -0.85 -0.55 8.25 7.14 2jqoA8 ILE 65 HA -0.07 0.09 0.85 -0.75 4.18 4.30 2jqoA8 ILE 65 HB -0.01 0.17 -0.02 -0.04 1.89 1.99 2jqoA8 ILE 65 HG12 -0.15 -0.06 -0.33 -0.04 1.49 0.91 2jqoA8 ILE 65 HG13 -0.25 -0.06 -0.18 -0.04 1.21 0.69 2jqoA8 ILE 65 HG23 0.06 -0.04 -0.25 -0.04 0.93 0.66 2jqoA8 ILE 65 HD13 -0.49 0.03 -0.22 -0.04 0.88 0.16 2jqoA8 ASP 66 H -0.00 0.07 0.10 -0.55 8.40 8.02 2jqoA8 ASP 66 HA 0.00 0.19 0.53 -0.75 4.63 4.60 2jqoA8 ASP 66 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 2jqoA8 ASP 66 HB3 0.01 -0.12 0.20 -0.04 2.70 2.75 2jqoA8 ASN 67 H 0.03 0.11 0.15 -0.55 8.53 8.27 2jqoA8 ASN 67 HA 0.03 0.29 0.97 -0.75 4.76 5.29 2jqoA8 ASN 67 HB2 0.02 -0.00 0.09 -0.04 2.88 2.94 2jqoA8 ASN 67 HB3 0.02 0.06 -0.05 -0.04 2.79 2.78 2jqoA8 ASN 67 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.88 2jqoA8 ASN 67 HD22 0.03 0.05 -0.04 -0.04 7.74 7.73 2jqoA8 THR 68 H 0.03 0.26 0.08 -0.55 8.28 8.11 2jqoA8 THR 68 HA 0.09 0.16 0.64 -0.75 4.39 4.52 2jqoA8 THR 68 HB 0.05 -0.03 0.09 -0.04 4.32 4.39 2jqoA8 THR 68 HG23 0.08 0.02 -0.24 -0.04 1.22 1.03 2jqoA8 ASP 69 H 0.03 0.12 -0.34 -0.55 8.40 7.66 2jqoA8 ASP 69 HA 0.01 0.16 0.24 -0.75 4.63 4.28 2jqoA8 ASP 69 HB2 0.01 -0.01 -0.01 -0.04 2.71 2.66 2jqoA8 ASP 69 HB3 0.00 0.06 0.02 -0.04 2.70 2.75 2jqoA8 ASP 70 H 0.02 0.02 -0.27 -0.55 8.40 7.62 2jqoA8 ASP 70 HA -0.02 0.12 0.38 -0.75 4.63 4.37 2jqoA8 ASP 70 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.62 2jqoA8 ASP 70 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 2jqoA8 LEU 71 H -0.02 0.06 -0.45 -0.55 8.37 7.41 2jqoA8 LEU 71 HA -0.11 -0.02 0.40 -0.75 4.35 3.86 2jqoA8 LEU 71 HB2 -0.02 0.20 0.04 -0.04 1.64 1.82 2jqoA8 LEU 71 HB3 -0.06 -0.01 -0.13 -0.04 1.64 1.41 2jqoA8 LEU 71 HG -0.26 -0.02 -0.11 -0.04 1.64 1.21 2jqoA8 LEU 71 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.80 2jqoA8 LEU 71 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.74 2jqoA8 LYS 72 H -0.08 0.08 0.15 -0.55 8.42 8.01 2jqoA8 LYS 72 HA -0.05 0.20 0.81 -0.75 4.32 4.53 2jqoA8 LYS 72 HB2 -0.08 -0.05 -0.13 -0.04 1.87 1.57 2jqoA8 LYS 72 HB3 -0.08 0.04 -0.05 -0.04 1.79 1.66 2jqoA8 LYS 72 HG2 -0.05 0.04 -0.16 -0.04 1.46 1.25 2jqoA8 LYS 72 HG3 -0.06 0.21 -0.17 -0.04 1.46 1.41 2jqoA8 LYS 72 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.50 2jqoA8 LYS 72 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.53 2jqoA8 LYS 72 HE2 -0.04 0.08 0.01 -0.04 2.99 3.00 2jqoA8 LYS 72 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2jqoA8 ARG 73 H -0.07 0.15 0.04 -0.55 8.46 8.02 2jqoA8 ARG 73 HA -0.05 0.09 0.55 -0.75 4.34 4.17 2jqoA8 ARG 73 HB2 -0.08 -0.05 0.18 -0.04 1.90 1.91 2jqoA8 ARG 73 HB3 -0.05 0.09 0.08 -0.04 1.80 1.87 2jqoA8 ARG 73 HG2 0.00 0.06 -0.19 -0.04 1.67 1.50 2jqoA8 ARG 73 HG3 -0.02 -0.08 -0.05 -0.04 1.67 1.48 2jqoA8 ARG 73 HD2 0.04 0.20 0.12 -0.04 3.22 3.53 2jqoA8 ARG 73 HD3 0.01 -0.10 0.05 -0.04 3.22 3.14 2jqoA8 GLY 74 H -0.07 0.91 0.51 -0.55 8.43 9.23 2jqoA8 GLY 74 HA2 -0.14 -0.03 0.33 -0.51 4.01 3.67 2jqoA8 GLY 74 HA3 -0.67 0.14 0.89 -0.51 4.01 3.85 2jqoA8 GLU 75 H -0.04 0.36 0.33 -0.55 8.60 8.71 2jqoA8 GLU 75 HA -0.05 0.21 0.98 -0.75 4.29 4.67 2jqoA8 GLU 75 HB2 -0.09 0.02 -0.03 -0.04 2.09 1.95 2jqoA8 GLU 75 HB3 -0.10 -0.05 0.13 -0.04 1.99 1.94 2jqoA8 GLU 75 HG2 -0.11 -0.01 0.02 -0.04 2.34 2.21 2jqoA8 GLU 75 HG3 -0.13 0.02 -0.04 -0.04 2.34 2.15 2jqoA8 LYS 76 H -0.12 0.24 0.20 -0.55 8.42 8.20 2jqoA8 LYS 76 HA -0.36 0.20 1.11 -0.75 4.32 4.52 2jqoA8 LYS 76 HB2 -0.25 -0.00 -0.05 -0.04 1.87 1.53 2jqoA8 LYS 76 HB3 -0.21 0.06 0.13 -0.04 1.79 1.73 2jqoA8 LYS 76 HG2 -0.36 -0.04 -0.22 -0.04 1.46 0.80 2jqoA8 LYS 76 HG3 -0.96 0.07 -0.08 -0.04 1.46 0.45 2jqoA8 LYS 76 HD2 -0.25 -0.00 -0.12 -0.04 1.69 1.28 2jqoA8 LYS 76 HD3 -0.19 -0.02 -0.14 -0.04 1.68 1.29 2jqoA8 LYS 76 HE2 -0.20 -0.02 -0.12 -0.04 2.99 2.61 2jqoA8 LYS 76 HE3 -0.42 0.02 -0.15 -0.04 2.99 2.40 2jqoA8 ILE 77 H -0.28 0.72 0.43 -0.55 8.25 8.58 2jqoA8 ILE 77 HA -0.22 0.15 1.14 -0.75 4.18 4.49 2jqoA8 ILE 77 HB -0.25 -0.03 -0.10 -0.04 1.89 1.47 2jqoA8 ILE 77 HG12 -0.17 0.01 -0.04 -0.04 1.49 1.25 2jqoA8 ILE 77 HG13 -0.14 -0.02 -0.13 -0.04 1.21 0.88 2jqoA8 ILE 77 HG23 -0.32 -0.03 -0.29 -0.04 0.93 0.26 2jqoA8 ILE 77 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.51 2jqoA8 LYS 78 H -0.24 0.78 0.35 -0.55 8.42 8.76 2jqoA8 LYS 78 HA -0.29 0.18 1.10 -0.75 4.32 4.56 2jqoA8 LYS 78 HB2 -0.26 -0.01 0.02 -0.04 1.87 1.59 2jqoA8 LYS 78 HB3 -0.42 -0.05 0.19 -0.04 1.79 1.47 2jqoA8 LYS 78 HG2 -0.90 0.03 -0.28 -0.04 1.46 0.27 2jqoA8 LYS 78 HG3 -0.34 -0.00 -0.21 -0.04 1.46 0.86 2jqoA8 LYS 78 HD2 -0.14 -0.00 -0.07 -0.04 1.69 1.43 2jqoA8 LYS 78 HD3 -0.20 -0.02 -0.07 -0.04 1.68 1.35 2jqoA8 LYS 78 HE2 -0.07 -0.00 -0.12 -0.04 2.99 2.76 2jqoA8 LYS 78 HE3 -0.10 0.01 -0.14 -0.04 2.99 2.72 2jqoA8 VAL 79 H -0.26 0.75 0.34 -0.55 8.24 8.52 2jqoA8 VAL 79 HA -0.16 0.08 0.87 -0.75 4.13 4.17 2jqoA8 VAL 79 HB 0.10 -0.02 -0.01 -0.04 2.12 2.15 2jqoA8 VAL 79 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 2jqoA8 VAL 79 HG23 0.08 0.05 -0.07 -0.04 0.95 0.97 2jqoA8 TRP 80 H 0.16 0.67 0.37 -0.55 7.97 8.62 2jqoA8 TRP 80 HA -0.15 0.57 0.94 -0.75 4.62 5.23 2jqoA8 TRP 80 HB2 -0.01 -0.01 0.13 -0.04 3.23 3.29 2jqoA8 TRP 80 HB3 -0.05 -0.05 -0.12 -0.04 3.23 2.96 2jqoA8 TRP 80 HD1 -0.11 0.02 -0.71 -0.04 7.22 6.38 2jqoA8 TRP 80 HE1 -0.04 -0.01 -0.12 -0.04 10.20 9.98 2jqoA8 TRP 80 HE3 0.01 -0.04 -0.40 -0.04 7.59 7.11 2jqoA8 TRP 80 HZ2 -0.01 -0.01 -0.10 -0.04 7.44 7.28 2jqoA8 TRP 80 HZ3 0.03 0.04 -0.35 -0.04 7.13 6.81 2jqoA8 TRP 80 HH2 0.01 -0.02 -0.12 -0.04 7.19 7.02 2jqoA8 PHE 81 H -0.40 0.48 0.17 -0.55 8.34 8.04 2jqoA8 PHE 81 HA 0.13 0.13 1.14 -0.75 4.62 5.26 2jqoA8 PHE 81 HB2 0.07 0.06 -0.18 -0.04 3.15 3.06 2jqoA8 PHE 81 HB3 0.06 -0.02 -0.35 -0.04 3.06 2.71 2jqoA8 PHE 81 HD2 0.03 -0.02 -0.30 -0.04 7.28 6.95 2jqoA8 PHE 81 HE2 0.01 0.01 -0.14 -0.04 7.38 7.21 2jqoA8 PHE 81 HZ 0.02 0.02 -0.13 -0.04 7.32 7.19 2jqoA8 HIS 82 H 0.31 0.49 0.36 -0.55 8.41 9.02 2jqoA8 HIS 82 HA 0.08 0.21 0.83 -0.75 4.63 5.00 2jqoA8 HIS 82 HB2 0.06 -0.04 0.05 -0.04 3.26 3.29 2jqoA8 HIS 82 HB3 0.07 0.02 0.08 -0.04 3.20 3.32 2jqoA8 HIS 82 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.87 2jqoA8 HIS 82 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 2jqoA8 THR 83 H 0.27 0.21 0.22 -0.55 8.28 8.42 2jqoA8 THR 83 HA 0.14 0.12 0.53 -0.75 4.39 4.43 2jqoA8 THR 83 HB 0.16 0.14 -0.10 -0.04 4.32 4.47 2jqoA8 THR 83 HG23 0.11 -0.03 -0.08 -0.04 1.22 1.18 2jqoA8 ARG 84 H 0.05 0.18 0.18 -0.55 8.46 8.31 2jqoA8 ARG 84 HA -0.09 0.06 1.08 -0.75 4.34 4.64 2jqoA8 ARG 84 HB2 -0.05 -0.03 0.05 -0.04 1.90 1.84 2jqoA8 ARG 84 HB3 -0.13 0.16 0.18 -0.04 1.80 1.97 2jqoA8 ARG 84 HG2 -0.56 -0.02 -0.13 -0.04 1.67 0.92 2jqoA8 ARG 84 HG3 -0.03 -0.02 -0.11 -0.04 1.67 1.47 2jqoA8 ARG 84 HD2 -0.33 0.03 -0.11 -0.04 3.22 2.76 2jqoA8 ARG 84 HD3 -0.21 0.02 -0.09 -0.04 3.22 2.89 2jqoA8 LYS 85 H -0.06 0.82 0.11 -0.55 8.42 8.73 2jqoA8 LYS 85 HA -0.01 0.16 0.65 -0.75 4.32 4.37 2jqoA8 LYS 85 HB2 -0.00 0.05 -0.12 -0.04 1.87 1.76 2jqoA8 LYS 85 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.79 2jqoA8 LYS 85 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.23 2jqoA8 LYS 85 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 2jqoA8 LYS 85 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2jqoA8 LYS 85 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2jqoA8 LYS 85 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2jqoA8 LYS 85 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 2jqoA8 GLU 86 H -0.02 0.22 0.04 -0.55 8.60 8.30 2jqoA8 GLU 86 HA -0.03 -0.12 0.75 -0.75 4.29 4.14 2jqoA8 GLU 86 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 2jqoA8 GLU 86 HB3 -0.01 0.07 0.19 -0.04 1.99 2.19 2jqoA8 GLU 86 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 2jqoA8 GLU 86 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 2jqoA8 SER 87 H -0.01 0.23 0.24 -0.55 8.46 8.36 2jqoA8 SER 87 HA -0.00 0.20 0.79 -0.75 4.49 4.71 2jqoA8 SER 87 HB2 -0.01 -0.04 -0.11 -0.04 3.95 3.75 2jqoA8 SER 87 HB3 -0.01 0.08 -0.05 -0.04 3.93 3.91 2jqoA8 ASN 88 H -0.01 -0.15 -0.27 -0.55 8.53 7.55 2jqoA8 ASN 88 HA -0.01 -0.11 0.28 -0.75 4.76 4.17 2jqoA8 ASN 88 HB2 -0.00 -0.05 -0.12 -0.04 2.88 2.67 2jqoA8 ASN 88 HB3 -0.00 0.20 0.23 -0.04 2.79 3.18 2jqoA8 ASN 88 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 2jqoA8 ASN 88 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2jqoA8 PRO 89 HA -0.00 0.08 0.42 -0.51 4.44 4.43 2jqoA8 PRO 89 HB2 -0.00 -0.03 -0.02 -0.04 2.28 2.19 2jqoA8 PRO 89 HB3 0.00 0.20 0.17 -0.04 2.02 2.35 2jqoA8 PRO 89 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 2jqoA8 PRO 89 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2jqoA8 PRO 89 HD2 0.00 0.02 0.13 -0.04 3.68 3.80 2jqoA8 PRO 89 HD3 0.00 0.17 0.38 -0.04 3.65 4.16 2jqoA8 PRO 90 HA -0.03 -0.19 0.68 -0.51 4.44 4.39 2jqoA8 PRO 90 HB2 -0.08 0.09 -0.06 -0.04 2.28 2.19 2jqoA8 PRO 90 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.08 2jqoA8 PRO 90 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 2jqoA8 PRO 90 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 2jqoA8 PRO 90 HD2 -0.01 0.25 0.31 -0.04 3.68 4.19 2jqoA8 PRO 90 HD3 -0.01 0.10 0.25 -0.04 3.65 3.95 2jqoA8 SER 91 H -0.05 0.47 0.27 -0.55 8.46 8.60 2jqoA8 SER 91 HA -0.06 0.34 1.04 -0.75 4.49 5.06 2jqoA8 SER 91 HB2 -0.02 0.03 0.13 -0.04 3.95 4.04 2jqoA8 SER 91 HB3 -0.03 0.01 0.22 -0.04 3.93 4.09 2jqoA8 ALA 92 H -0.07 0.58 0.27 -0.55 8.40 8.63 2jqoA8 ALA 92 HA -0.17 0.11 0.89 -0.75 4.34 4.41 2jqoA8 ALA 92 HB3 -0.56 0.02 -0.14 -0.04 1.41 0.69 2jqoA8 THR 93 H 0.02 0.43 0.25 -0.55 8.28 8.43 2jqoA8 THR 93 HA 0.05 -0.04 0.81 -0.75 4.39 4.45 2jqoA8 THR 93 HB 0.08 -0.00 0.26 -0.04 4.32 4.62 2jqoA8 THR 93 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2jqoA8 ILE 94 H 0.08 0.40 0.44 -0.55 8.25 8.62 2jqoA8 ILE 94 HA 0.22 0.12 1.05 -0.75 4.18 4.81 2jqoA8 ILE 94 HB 0.16 0.09 0.01 -0.04 1.89 2.10 2jqoA8 ILE 94 HG12 0.09 0.01 -0.10 -0.04 1.49 1.44 2jqoA8 ILE 94 HG13 0.03 -0.03 -0.24 -0.04 1.21 0.94 2jqoA8 ILE 94 HG23 0.23 0.02 -0.26 -0.04 0.93 0.88 2jqoA8 ILE 94 HD13 0.16 -0.00 -0.22 -0.04 0.88 0.78 2jqoA8 GLN 95 H 0.15 0.53 0.39 -0.55 8.47 9.00 2jqoA8 GLN 95 HA 0.01 0.11 0.92 -0.75 4.36 4.64 2jqoA8 GLN 95 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 2jqoA8 GLN 95 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2jqoA8 GLN 95 HG2 0.00 0.01 -0.07 -0.04 2.40 2.30 2jqoA8 GLN 95 HG3 0.08 -0.06 -0.11 -0.04 2.39 2.26 2jqoA8 GLN 95 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.80 2jqoA8 GLN 95 HE22 -0.29 0.02 -0.01 -0.04 7.69 7.36 2jqoA8 LYS 96 H 0.13 0.20 0.18 -0.55 8.42 8.37 2jqoA8 LYS 96 HA -0.10 0.10 0.47 -0.75 4.32 4.05 2jqoA8 LYS 96 HB2 0.04 0.17 -0.16 -0.04 1.87 1.88 2jqoA8 LYS 96 HB3 0.29 -0.06 -0.05 -0.04 1.79 1.93 2jqoA8 LYS 96 HG2 0.47 0.07 -0.09 -0.04 1.46 1.87 2jqoA8 LYS 96 HG3 0.09 0.01 0.13 -0.04 1.46 1.66 2jqoA8 LYS 96 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.61 2jqoA8 LYS 96 HD3 -0.20 -0.04 -0.08 -0.04 1.68 1.32 2jqoA8 LYS 96 HE2 0.21 0.02 -0.05 -0.04 2.99 3.13 2jqoA8 LYS 96 HE3 0.07 0.01 0.02 -0.04 2.99 3.05 2jqoA8 TYR 97 H -0.07 0.25 0.16 -0.55 8.29 8.09 2jqoA8 TYR 97 HA -0.11 0.26 0.73 -0.75 4.56 4.68 2jqoA8 TYR 97 HB2 -0.10 -0.01 -0.13 -0.04 3.06 2.78 2jqoA8 TYR 97 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.79 2jqoA8 TYR 97 HD2 0.02 0.01 -0.26 -0.04 7.15 6.89 2jqoA8 TYR 97 HE2 0.02 0.01 -0.11 -0.04 6.85 6.73 2jqoA8 GLU 98 H -0.14 0.56 0.23 -0.55 8.60 8.70 2jqoA8 GLU 98 HA 0.16 0.16 0.87 -0.75 4.29 4.73 2jqoA8 GLU 98 HB2 0.26 0.05 -0.08 -0.04 2.09 2.28 2jqoA8 GLU 98 HB3 -0.14 -0.03 0.11 -0.04 1.99 1.88 2jqoA8 GLU 98 HG2 0.02 0.02 -0.27 -0.04 2.34 2.07 2jqoA8 GLU 98 HG3 0.10 -0.01 0.05 -0.04 2.34 2.45 2jqoA8 LEU 99 H 0.01 0.18 0.09 -0.55 8.37 8.10 2jqoA8 LEU 99 HA -0.17 0.09 0.66 -0.75 4.35 4.18 2jqoA8 LEU 99 HB2 -0.10 -0.04 0.06 -0.04 1.64 1.53 2jqoA8 LEU 99 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.68 2jqoA8 LEU 99 HG -0.10 0.11 -0.16 -0.04 1.64 1.46 2jqoA8 LEU 99 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.66 2jqoA8 LEU 99 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 2jqoA8 LEU 100 H -0.16 0.49 0.45 -0.55 8.37 8.60 2jqoA8 LEU 100 HA -0.11 0.04 0.60 -0.75 4.35 4.13 2jqoA8 LEU 100 HB2 -0.19 0.04 -0.03 -0.04 1.64 1.42 2jqoA8 LEU 100 HB3 -0.16 0.01 -0.07 -0.04 1.64 1.38 2jqoA8 LEU 100 HG -0.18 -0.03 -0.08 -0.04 1.64 1.31 2jqoA8 LEU 100 HD13 -0.19 -0.00 -0.17 -0.04 0.93 0.53 2jqoA8 LEU 100 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 2jqoA8 LEU 101 H -0.18 0.14 0.17 -0.55 8.37 7.95 2jqoA8 LEU 101 HA -0.15 0.12 0.70 -0.75 4.35 4.27 2jqoA8 LEU 101 HB2 -0.18 -0.02 0.08 -0.04 1.64 1.48 2jqoA8 LEU 101 HB3 -0.13 0.04 -0.03 -0.04 1.64 1.48 2jqoA8 LEU 101 HG -0.05 0.07 0.02 -0.04 1.64 1.64 2jqoA8 LEU 101 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2jqoA8 LEU 101 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 2jqoA8 GLU 102 H -0.15 0.18 0.16 -0.55 8.60 8.23 2jqoA8 GLU 102 HA -0.20 0.06 0.52 -0.75 4.29 3.91 2jqoA8 GLU 102 HB2 -0.04 0.06 0.12 -0.04 2.09 2.20 2jqoA8 GLU 102 HB3 -0.03 -0.00 0.22 -0.04 1.99 2.13 2jqoA8 GLU 102 HG2 -0.01 -0.09 -0.30 -0.04 2.34 1.91 2jqoA8 GLU 102 HG3 0.00 0.03 -0.05 -0.04 2.34 2.29 2jqoA8 HIS 103 H -0.27 0.21 0.15 -0.55 8.41 7.96 2jqoA8 HIS 103 HA -0.22 0.14 0.60 -0.75 4.63 4.40 2jqoA8 HIS 103 HB2 -0.06 -0.03 0.20 -0.04 3.26 3.34 2jqoA8 HIS 103 HB3 -0.05 0.03 0.11 -0.04 3.20 3.24 2jqoA8 HIS 103 HD2 -0.09 0.01 -0.12 -0.04 6.97 6.72 2jqoA8 HIS 103 HE1 -0.03 -0.04 0.03 -0.04 7.75 7.67 2jqoA8 HIS 104 H -0.57 0.50 -0.12 -0.55 8.41 7.68 2jqoA8 HIS 104 HA -0.18 0.08 0.52 -0.75 4.63 4.29 2jqoA8 HIS 104 HB2 0.02 -0.17 0.07 -0.04 3.26 3.14 2jqoA8 HIS 104 HB3 -0.02 0.04 0.04 -0.04 3.20 3.23 2jqoA8 HIS 104 HD2 0.09 -0.03 -0.14 -0.04 6.97 6.85 2jqoA8 HIS 104 HE1 0.01 -0.01 0.05 -0.04 7.75 7.77 2jqoA8 HIS 105 H -0.13 0.12 0.18 -0.55 8.41 8.03 2jqoA8 HIS 105 HA 0.14 0.20 0.36 -0.75 4.63 4.58 2jqoA8 HIS 105 HB2 0.15 -0.21 0.10 -0.04 3.26 3.27 2jqoA8 HIS 105 HB3 0.12 0.08 0.09 -0.04 3.20 3.46 2jqoA8 HIS 105 HD2 0.07 0.06 -0.01 -0.04 6.97 7.05 2jqoA8 HIS 105 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 2jqoA8 HIS 106 H 0.25 0.03 -0.21 -0.55 8.41 7.94 2jqoA8 HIS 106 HA 0.02 0.01 0.23 -0.75 4.63 4.14 2jqoA8 HIS 106 HB2 0.15 0.03 -0.13 -0.04 3.26 3.27 2jqoA8 HIS 106 HB3 0.09 0.28 0.25 -0.04 3.20 3.79 2jqoA8 HIS 106 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 2jqoA8 HIS 106 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2jqoA8 HIS 107 H 0.24 -0.06 -0.34 -0.55 8.41 7.71 2jqoA8 HIS 107 HA -0.16 0.22 0.58 -0.75 4.63 4.52 2jqoA8 HIS 107 HB2 0.02 0.03 -0.04 -0.04 3.26 3.24 2jqoA8 HIS 107 HB3 -0.02 -0.02 -0.06 -0.04 3.20 3.05 2jqoA8 HIS 107 HD2 -0.57 -0.01 -0.02 -0.04 6.97 6.32 2jqoA8 HIS 107 HE1 -0.05 0.00 0.01 -0.04 7.75 7.66 2jqoA8 HIS 108 H 0.10 -0.08 -0.21 -0.55 8.41 7.67 2jqoA8 HIS 108 HA -0.03 0.26 0.33 -0.75 4.63 4.44 2jqoA8 HIS 108 HB2 0.07 -0.07 -0.02 -0.04 3.26 3.20 2jqoA8 HIS 108 HB3 0.02 0.04 0.04 -0.04 3.20 3.26 2jqoA8 HIS 108 HD2 0.03 -0.01 0.05 -0.04 6.97 6.99 2jqoA8 HIS 108 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71