============================================================================= 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 4.700 -4.958 7.258 -99.200 -91.000 TYR 42 0.840 -1.751 -0.195 11.518 -99.200 -91.000 PHE 53 1.000 5.086 5.230 8.706 -99.200 -91.000 TRP 80 1.040 5.185 -10.252 -8.201 -99.200 -91.000 TRP6 80 1.020 3.751 -12.039 -7.646 -99.200 -91.000 PHE 81 1.000 6.249 -1.867 -7.811 -99.200 -91.000 HIS 82 0.900 3.494 -5.006 -15.676 -99.200 -91.000 TYR 97 0.840 -3.137 -8.986 -3.170 -99.200 -91.000 HIS 103 0.900 -2.374 -9.823 9.373 -99.200 -91.000 HIS 104 0.900 -4.403 -15.054 13.504 -99.200 -91.000 HIS 105 0.900 4.085 -16.645 11.652 -99.200 -91.000 HIS 106 0.900 -3.361 -20.020 12.130 -99.200 -91.000 HIS 107 0.900 3.774 -21.222 19.524 -99.200 -91.000 HIS 108 0.900 -1.280 -25.775 16.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqoA6 MET 1 HA 0.00 -0.04 0.23 -0.75 4.52 3.96 2jqoA6 MET 1 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 2jqoA6 MET 1 HB3 0.00 -0.17 0.04 -0.04 2.03 1.86 2jqoA6 MET 1 HG2 0.00 0.01 0.07 -0.04 2.63 2.67 2jqoA6 MET 1 HG3 0.00 0.05 0.06 -0.04 2.56 2.63 2jqoA6 MET 1 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 2jqoA6 ASN 2 H 0.00 0.09 0.12 -0.55 8.53 8.20 2jqoA6 ASN 2 HA 0.00 0.24 0.89 -0.75 4.76 5.13 2jqoA6 ASN 2 HB2 0.00 0.03 0.14 -0.04 2.88 3.01 2jqoA6 ASN 2 HB3 0.00 0.08 -0.16 -0.04 2.79 2.67 2jqoA6 ASN 2 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2jqoA6 ASN 2 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2jqoA6 LYS 3 H 0.00 0.05 0.07 -0.55 8.42 7.99 2jqoA6 LYS 3 HA 0.01 0.22 0.63 -0.75 4.32 4.42 2jqoA6 LYS 3 HB2 0.01 -0.10 0.12 -0.04 1.87 1.85 2jqoA6 LYS 3 HB3 0.02 0.08 0.07 -0.04 1.79 1.91 2jqoA6 LYS 3 HG2 0.01 0.09 0.05 -0.04 1.46 1.58 2jqoA6 LYS 3 HG3 0.01 -0.10 0.08 -0.04 1.46 1.41 2jqoA6 LYS 3 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2jqoA6 LYS 3 HD3 0.02 0.05 0.05 -0.04 1.68 1.76 2jqoA6 LYS 3 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 2jqoA6 LYS 3 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2jqoA6 ASN 4 H 0.00 0.04 -0.13 -0.55 8.53 7.90 2jqoA6 ASN 4 HA -0.00 0.02 0.22 -0.75 4.76 4.24 2jqoA6 ASN 4 HB2 0.00 0.07 -0.28 -0.04 2.88 2.62 2jqoA6 ASN 4 HB3 0.00 0.23 0.03 -0.04 2.79 3.01 2jqoA6 ASN 4 HD21 0.00 0.06 0.01 -0.04 7.03 7.06 2jqoA6 ASN 4 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 2jqoA6 GLU 5 H 0.00 0.03 -0.20 -0.55 8.60 7.88 2jqoA6 GLU 5 HA 0.00 0.19 0.35 -0.75 4.29 4.08 2jqoA6 GLU 5 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 2jqoA6 GLU 5 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2jqoA6 GLU 5 HG2 -0.02 -0.03 -0.11 -0.04 2.34 2.14 2jqoA6 GLU 5 HG3 0.02 0.06 0.06 -0.04 2.34 2.43 2jqoA6 GLN 6 H -0.02 0.04 -0.38 -0.55 8.47 7.57 2jqoA6 GLN 6 HA -0.06 0.13 0.35 -0.75 4.36 4.02 2jqoA6 GLN 6 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 2jqoA6 GLN 6 HB3 -0.03 0.05 0.14 -0.04 2.02 2.13 2jqoA6 GLN 6 HG2 -0.03 0.05 -0.03 -0.04 2.40 2.35 2jqoA6 GLN 6 HG3 -0.02 -0.12 -0.00 -0.04 2.39 2.21 2jqoA6 GLN 6 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 2jqoA6 GLN 6 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2jqoA6 ASN 7 H -0.03 0.32 -0.99 -0.55 8.53 7.28 2jqoA6 ASN 7 HA -0.03 0.07 0.55 -0.75 4.76 4.59 2jqoA6 ASN 7 HB2 -0.00 0.08 0.09 -0.04 2.88 3.01 2jqoA6 ASN 7 HB3 0.00 0.08 0.04 -0.04 2.79 2.87 2jqoA6 ASN 7 HD21 0.06 0.05 -0.02 -0.04 7.03 7.09 2jqoA6 ASN 7 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 2jqoA6 GLY 8 H -0.10 0.28 -0.22 -0.55 8.43 7.84 2jqoA6 GLY 8 HA2 -0.20 0.24 0.31 -0.51 4.01 3.85 2jqoA6 GLY 8 HA3 -0.28 0.02 0.24 -0.51 4.01 3.49 2jqoA6 ASP 9 H -0.11 0.13 -0.56 -0.55 8.40 7.31 2jqoA6 ASP 9 HA -0.11 0.07 0.37 -0.75 4.63 4.21 2jqoA6 ASP 9 HB2 -0.06 0.05 0.06 -0.04 2.71 2.71 2jqoA6 ASP 9 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.56 2jqoA6 GLU 10 H -0.06 0.11 -0.19 -0.55 8.60 7.92 2jqoA6 GLU 10 HA -0.04 0.10 0.55 -0.75 4.29 4.15 2jqoA6 GLU 10 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.04 2jqoA6 GLU 10 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 2jqoA6 GLU 10 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.15 2jqoA6 GLU 10 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.32 2jqoA6 THR 11 H -0.06 0.65 0.02 -0.55 8.28 8.34 2jqoA6 THR 11 HA -0.03 0.08 0.60 -0.75 4.39 4.29 2jqoA6 THR 11 HB -0.03 -0.01 0.04 -0.04 4.32 4.27 2jqoA6 THR 11 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2jqoA6 LYS 12 H -0.06 0.23 0.09 -0.55 8.42 8.13 2jqoA6 LYS 12 HA -0.16 0.12 0.51 -0.75 4.32 4.03 2jqoA6 LYS 12 HB2 -0.06 0.06 0.08 -0.04 1.87 1.90 2jqoA6 LYS 12 HB3 -0.05 -0.06 0.18 -0.04 1.79 1.82 2jqoA6 LYS 12 HG2 -0.05 0.06 -0.22 -0.04 1.46 1.22 2jqoA6 LYS 12 HG3 -0.07 0.00 0.01 -0.04 1.46 1.37 2jqoA6 LYS 12 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 2jqoA6 LYS 12 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 2jqoA6 LYS 12 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2jqoA6 LYS 12 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2jqoA6 MET 13 H -0.27 0.18 0.23 -0.55 8.47 8.06 2jqoA6 MET 13 HA -0.16 0.15 0.66 -0.75 4.52 4.42 2jqoA6 MET 13 HB2 -0.30 -0.04 0.00 -0.04 2.15 1.77 2jqoA6 MET 13 HB3 -0.11 -0.01 -0.10 -0.04 2.03 1.77 2jqoA6 MET 13 HG2 -0.78 -0.02 -0.19 -0.04 2.63 1.61 2jqoA6 MET 13 HG3 -0.37 0.22 -0.09 -0.04 2.56 2.29 2jqoA6 MET 13 HE3 -0.32 -0.00 -0.03 -0.04 2.10 1.71 2jqoA6 GLN 14 H -0.14 0.48 0.25 -0.55 8.47 8.52 2jqoA6 GLN 14 HA -0.05 0.09 0.59 -0.75 4.36 4.23 2jqoA6 GLN 14 HB2 -0.58 -0.04 0.10 -0.04 2.15 1.59 2jqoA6 GLN 14 HB3 -0.19 0.03 -0.02 -0.04 2.02 1.80 2jqoA6 GLN 14 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 2jqoA6 GLN 14 HG3 0.00 0.08 0.06 -0.04 2.39 2.50 2jqoA6 GLN 14 HE21 0.04 0.03 -0.00 -0.04 6.97 7.00 2jqoA6 GLN 14 HE22 0.08 -0.04 -0.01 -0.04 7.69 7.69 2jqoA6 SER 15 H -0.01 0.15 0.20 -0.55 8.46 8.26 2jqoA6 SER 15 HA -0.30 0.28 0.71 -0.75 4.49 4.42 2jqoA6 SER 15 HB2 -0.02 -0.03 0.13 -0.04 3.95 4.00 2jqoA6 SER 15 HB3 -0.18 -0.03 -0.04 -0.04 3.93 3.64 2jqoA6 LEU 16 H -0.31 0.79 0.32 -0.55 8.37 8.61 2jqoA6 LEU 16 HA -0.07 0.19 0.95 -0.75 4.35 4.66 2jqoA6 LEU 16 HB2 0.00 0.02 -0.15 -0.04 1.64 1.47 2jqoA6 LEU 16 HB3 0.06 -0.11 0.08 -0.04 1.64 1.62 2jqoA6 LEU 16 HG 0.28 -0.05 -0.12 -0.04 1.64 1.71 2jqoA6 LEU 16 HD13 0.02 -0.01 -0.44 -0.04 0.93 0.47 2jqoA6 LEU 16 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 2jqoA6 VAL 17 H -0.08 0.22 0.08 -0.55 8.24 7.91 2jqoA6 VAL 17 HA -0.16 0.18 1.10 -0.75 4.13 4.50 2jqoA6 VAL 17 HB -0.09 0.00 0.16 -0.04 2.12 2.15 2jqoA6 VAL 17 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.67 2jqoA6 VAL 17 HG23 -0.12 -0.02 -0.06 -0.04 0.95 0.72 2jqoA6 GLY 18 H -0.19 0.58 0.34 -0.55 8.43 8.61 2jqoA6 GLY 18 HA2 -0.18 0.28 0.77 -0.51 4.01 4.38 2jqoA6 GLY 18 HA3 -0.08 0.05 0.26 -0.51 4.01 3.72 2jqoA6 TYR 19 H 0.06 0.37 0.34 -0.55 8.29 8.52 2jqoA6 TYR 19 HA 0.02 0.26 1.19 -0.75 4.56 5.27 2jqoA6 TYR 19 HB2 -0.05 -0.05 0.13 -0.04 3.06 3.05 2jqoA6 TYR 19 HB3 0.04 0.05 -0.05 -0.04 2.98 2.98 2jqoA6 TYR 19 HD2 0.02 0.10 -0.10 -0.04 7.15 7.13 2jqoA6 TYR 19 HE2 0.02 -0.07 -0.16 -0.04 6.85 6.60 2jqoA6 VAL 20 H 0.11 0.81 0.24 -0.55 8.24 8.85 2jqoA6 VAL 20 HA 0.03 0.17 0.67 -0.75 4.13 4.24 2jqoA6 VAL 20 HB 0.04 -0.11 0.30 -0.04 2.12 2.31 2jqoA6 VAL 20 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 2jqoA6 VAL 20 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2jqoA6 VAL 21 H 0.03 0.48 0.32 -0.55 8.24 8.52 2jqoA6 VAL 21 HA 0.34 0.06 0.62 -0.75 4.13 4.40 2jqoA6 VAL 21 HB -0.12 0.02 -0.02 -0.04 2.12 1.95 2jqoA6 VAL 21 HG13 -0.24 0.01 -0.06 -0.04 0.97 0.64 2jqoA6 VAL 21 HG23 -0.09 0.03 -0.04 -0.04 0.95 0.81 2jqoA6 LEU 22 H 0.03 0.42 0.14 -0.55 8.37 8.41 2jqoA6 LEU 22 HA 0.06 0.20 0.90 -0.75 4.35 4.75 2jqoA6 LEU 22 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 2jqoA6 LEU 22 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 2jqoA6 LEU 22 HG 0.03 -0.03 -0.41 -0.04 1.64 1.18 2jqoA6 LEU 22 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2jqoA6 LEU 22 HD23 0.06 0.08 0.04 -0.04 0.89 1.03 2jqoA6 LYS 23 H 0.02 0.23 0.09 -0.55 8.42 8.20 2jqoA6 LYS 23 HA -0.01 0.16 1.07 -0.75 4.32 4.79 2jqoA6 LYS 23 HB2 -0.01 0.03 -0.22 -0.04 1.87 1.63 2jqoA6 LYS 23 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 2jqoA6 LYS 23 HG2 -0.01 -0.05 -0.35 -0.04 1.46 1.00 2jqoA6 LYS 23 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.35 2jqoA6 LYS 23 HD2 -0.02 -0.08 -0.36 -0.04 1.69 1.19 2jqoA6 LYS 23 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.42 2jqoA6 LYS 23 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.78 2jqoA6 LYS 23 HE3 -0.01 0.21 0.02 -0.04 2.99 3.17 2jqoA6 ASP 24 H -0.01 0.81 0.35 -0.55 8.40 9.00 2jqoA6 ASP 24 HA -0.00 0.19 0.82 -0.75 4.63 4.88 2jqoA6 ASP 24 HB2 -0.00 0.00 -0.14 -0.04 2.71 2.53 2jqoA6 ASP 24 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.62 2jqoA6 ASN 25 H -0.00 0.17 0.10 -0.55 8.53 8.25 2jqoA6 ASN 25 HA -0.01 0.07 0.50 -0.75 4.76 4.57 2jqoA6 ASN 25 HB2 -0.00 0.00 0.19 -0.04 2.88 3.03 2jqoA6 ASN 25 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 2jqoA6 ASN 25 HD21 -0.00 -0.00 0.05 -0.04 7.03 7.03 2jqoA6 ASN 25 HD22 -0.00 0.03 0.02 -0.04 7.74 7.76 2jqoA6 GLU 26 H -0.01 0.26 0.22 -0.55 8.60 8.52 2jqoA6 GLU 26 HA -0.02 0.01 0.21 -0.75 4.29 3.74 2jqoA6 GLU 26 HB2 -0.01 0.36 0.16 -0.04 2.09 2.57 2jqoA6 GLU 26 HB3 -0.01 -0.14 0.16 -0.04 1.99 1.96 2jqoA6 GLU 26 HG2 -0.00 0.04 -0.16 -0.04 2.34 2.17 2jqoA6 GLU 26 HG3 -0.00 -0.03 -0.31 -0.04 2.34 1.95 2jqoA6 ARG 27 H -0.02 0.39 -0.69 -0.55 8.46 7.59 2jqoA6 ARG 27 HA -0.02 0.26 0.93 -0.75 4.34 4.76 2jqoA6 ARG 27 HB2 -0.01 -0.10 -0.13 -0.04 1.90 1.62 2jqoA6 ARG 27 HB3 -0.01 0.00 -0.18 -0.04 1.80 1.57 2jqoA6 ARG 27 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.47 2jqoA6 ARG 27 HG3 -0.01 0.07 -0.15 -0.04 1.67 1.53 2jqoA6 ARG 27 HD2 -0.01 -0.16 -0.71 -0.04 3.22 2.30 2jqoA6 ARG 27 HD3 -0.01 -0.01 -0.20 -0.04 3.22 2.96 2jqoA6 ALA 28 H -0.04 0.84 0.20 -0.55 8.40 8.86 2jqoA6 ALA 28 HA -0.04 0.19 1.08 -0.75 4.34 4.83 2jqoA6 ALA 28 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 2jqoA6 ILE 29 H -0.01 0.68 0.21 -0.55 8.25 8.58 2jqoA6 ILE 29 HA -0.02 0.11 0.77 -0.75 4.18 4.29 2jqoA6 ILE 29 HB -0.00 -0.03 0.26 -0.04 1.89 2.08 2jqoA6 ILE 29 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.32 2jqoA6 ILE 29 HG13 -0.01 0.00 -0.17 -0.04 1.21 0.99 2jqoA6 ILE 29 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2jqoA6 ILE 29 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 2jqoA6 LEU 30 H -0.03 0.78 0.41 -0.55 8.37 8.99 2jqoA6 LEU 30 HA -0.01 0.28 0.96 -0.75 4.35 4.83 2jqoA6 LEU 30 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.58 2jqoA6 LEU 30 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.47 2jqoA6 LEU 30 HG -0.03 0.17 -0.17 -0.04 1.64 1.57 2jqoA6 LEU 30 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2jqoA6 LEU 30 HD23 -0.03 -0.01 -0.41 -0.04 0.89 0.39 2jqoA6 ILE 31 H -0.01 0.54 0.40 -0.55 8.25 8.64 2jqoA6 ILE 31 HA -0.06 0.24 1.07 -0.75 4.18 4.67 2jqoA6 ILE 31 HB -0.01 0.00 0.29 -0.04 1.89 2.13 2jqoA6 ILE 31 HG12 -0.44 0.02 -0.03 -0.04 1.49 0.99 2jqoA6 ILE 31 HG13 -0.26 -0.04 -0.03 -0.04 1.21 0.83 2jqoA6 ILE 31 HG23 -0.08 0.05 -0.00 -0.04 0.93 0.86 2jqoA6 ILE 31 HD13 -0.86 0.00 -0.01 -0.04 0.88 -0.03 2jqoA6 THR 32 H 0.01 0.77 0.31 -0.55 8.28 8.82 2jqoA6 THR 32 HA 0.02 0.06 0.44 -0.75 4.39 4.16 2jqoA6 THR 32 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 2jqoA6 THR 32 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 2jqoA6 ASP 33 H 0.04 -0.01 -0.20 -0.55 8.40 7.68 2jqoA6 ASP 33 HA 0.06 0.18 0.79 -0.75 4.63 4.90 2jqoA6 ASP 33 HB2 0.07 0.03 0.09 -0.04 2.71 2.86 2jqoA6 ASP 33 HB3 0.07 0.01 0.01 -0.04 2.70 2.76 2jqoA6 THR 34 H 0.09 0.10 0.13 -0.55 8.28 8.05 2jqoA6 THR 34 HA 0.34 0.26 0.55 -0.75 4.39 4.79 2jqoA6 THR 34 HB 0.14 -0.01 0.12 -0.04 4.32 4.53 2jqoA6 THR 34 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 2jqoA6 LYS 35 H 0.09 -0.03 -0.29 -0.55 8.42 7.64 2jqoA6 LYS 35 HA 0.00 0.08 0.62 -0.75 4.32 4.26 2jqoA6 LYS 35 HB2 0.06 -0.02 -0.00 -0.04 1.87 1.86 2jqoA6 LYS 35 HB3 0.02 0.06 -0.08 -0.04 1.79 1.76 2jqoA6 LYS 35 HG2 0.03 0.04 -0.02 -0.04 1.46 1.48 2jqoA6 LYS 35 HG3 0.05 -0.11 0.00 -0.04 1.46 1.37 2jqoA6 LYS 35 HD2 0.07 0.00 -0.02 -0.04 1.69 1.70 2jqoA6 LYS 35 HD3 0.04 0.02 -0.03 -0.04 1.68 1.68 2jqoA6 LYS 35 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2jqoA6 LYS 35 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2jqoA6 ALA 36 H -0.12 0.11 0.14 -0.55 8.40 7.97 2jqoA6 ALA 36 HA -0.61 0.17 0.64 -0.75 4.34 3.79 2jqoA6 ALA 36 HB3 -0.22 0.01 0.08 -0.04 1.41 1.24 2jqoA6 PRO 37 HA -0.01 0.03 0.41 -0.51 4.44 4.36 2jqoA6 PRO 37 HB2 -0.39 0.00 0.00 -0.04 2.28 1.86 2jqoA6 PRO 37 HB3 -0.19 0.02 0.05 -0.04 2.02 1.87 2jqoA6 PRO 37 HG2 -0.46 0.05 -0.02 -0.04 2.03 1.56 2jqoA6 PRO 37 HG3 -0.45 0.02 0.01 -0.04 2.03 1.57 2jqoA6 PRO 37 HD2 -0.30 0.09 0.19 -0.04 3.68 3.61 2jqoA6 PRO 37 HD3 -0.34 0.31 0.21 -0.04 3.65 3.79 2jqoA6 GLY 38 H -0.01 0.02 0.14 -0.55 8.43 8.04 2jqoA6 GLY 38 HA2 0.07 0.33 0.73 -0.51 4.01 4.63 2jqoA6 GLY 38 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 2jqoA6 LYS 39 H 0.07 0.20 0.17 -0.55 8.42 8.30 2jqoA6 LYS 39 HA 0.19 0.18 0.38 -0.75 4.32 4.32 2jqoA6 LYS 39 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 2jqoA6 LYS 39 HB3 0.05 -0.05 0.14 -0.04 1.79 1.89 2jqoA6 LYS 39 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 2jqoA6 LYS 39 HG3 0.05 -0.00 -0.26 -0.04 1.46 1.21 2jqoA6 LYS 39 HD2 0.08 -0.01 0.07 -0.04 1.69 1.79 2jqoA6 LYS 39 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 2jqoA6 LYS 39 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2jqoA6 LYS 39 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 2jqoA6 GLU 40 H 0.05 0.06 -0.10 -0.55 8.60 8.06 2jqoA6 GLU 40 HA 0.04 0.14 0.35 -0.75 4.29 4.07 2jqoA6 GLU 40 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2jqoA6 GLU 40 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 2jqoA6 GLU 40 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 2jqoA6 GLU 40 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2jqoA6 ASP 41 H 0.02 -0.00 -0.40 -0.55 8.40 7.47 2jqoA6 ASP 41 HA 0.02 0.05 0.36 -0.75 4.63 4.31 2jqoA6 ASP 41 HB2 -0.17 0.21 0.09 -0.04 2.71 2.79 2jqoA6 ASP 41 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.67 2jqoA6 TYR 42 H 0.05 0.35 -0.24 -0.55 8.29 7.91 2jqoA6 TYR 42 HA 0.02 0.08 0.38 -0.75 4.56 4.30 2jqoA6 TYR 42 HB2 0.01 0.05 0.09 -0.04 3.06 3.18 2jqoA6 TYR 42 HB3 0.01 -0.01 0.08 -0.04 2.98 3.02 2jqoA6 TYR 42 HD2 0.00 0.08 -0.05 -0.04 7.15 7.14 2jqoA6 TYR 42 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.79 2jqoA6 ASN 43 H 0.09 0.13 -0.68 -0.55 8.53 7.53 2jqoA6 ASN 43 HA 0.07 0.12 0.76 -0.75 4.76 4.95 2jqoA6 ASN 43 HB2 0.05 0.02 0.12 -0.04 2.88 3.03 2jqoA6 ASN 43 HB3 0.04 -0.09 0.06 -0.04 2.79 2.76 2jqoA6 ASN 43 HD21 0.06 0.09 -0.00 -0.04 7.03 7.13 2jqoA6 ASN 43 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 2jqoA6 LEU 44 H 0.04 0.24 -0.23 -0.55 8.37 7.88 2jqoA6 LEU 44 HA 0.02 -0.02 0.56 -0.75 4.35 4.17 2jqoA6 LEU 44 HB2 0.04 0.22 0.11 -0.04 1.64 1.96 2jqoA6 LEU 44 HB3 0.02 -0.18 0.03 -0.04 1.64 1.48 2jqoA6 LEU 44 HG 0.02 0.36 0.02 -0.04 1.64 2.00 2jqoA6 LEU 44 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2jqoA6 LEU 44 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 2jqoA6 SER 45 H 0.02 0.02 0.16 -0.55 8.46 8.11 2jqoA6 SER 45 HA 0.03 0.28 0.51 -0.75 4.49 4.55 2jqoA6 SER 45 HB2 0.01 -0.11 0.15 -0.04 3.95 3.97 2jqoA6 SER 45 HB3 0.02 0.16 0.11 -0.04 3.93 4.17 2jqoA6 GLU 46 H 0.02 0.22 0.14 -0.55 8.60 8.43 2jqoA6 GLU 46 HA 0.02 0.14 0.33 -0.75 4.29 4.03 2jqoA6 GLU 46 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2jqoA6 GLU 46 HB3 0.01 -0.06 0.12 -0.04 1.99 2.03 2jqoA6 GLU 46 HG2 0.01 0.00 -0.21 -0.04 2.34 2.11 2jqoA6 GLU 46 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 2jqoA6 GLY 47 H 0.01 0.09 -0.14 -0.55 8.43 7.85 2jqoA6 GLY 47 HA2 0.01 0.14 0.34 -0.51 4.01 3.99 2jqoA6 GLY 47 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 2jqoA6 GLN 48 H 0.01 0.05 -0.29 -0.55 8.47 7.70 2jqoA6 GLN 48 HA -0.00 0.10 0.42 -0.75 4.36 4.13 2jqoA6 GLN 48 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2jqoA6 GLN 48 HB3 -0.01 0.05 0.03 -0.04 2.02 2.06 2jqoA6 GLN 48 HG2 0.00 -0.08 0.04 -0.04 2.40 2.32 2jqoA6 GLN 48 HG3 -0.00 0.04 0.05 -0.04 2.39 2.44 2jqoA6 GLN 48 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2jqoA6 GLN 48 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 2jqoA6 LEU 49 H 0.04 0.65 -0.19 -0.55 8.37 8.32 2jqoA6 LEU 49 HA 0.16 0.03 0.47 -0.75 4.35 4.26 2jqoA6 LEU 49 HB2 0.06 0.06 0.01 -0.04 1.64 1.74 2jqoA6 LEU 49 HB3 0.13 -0.04 -0.08 -0.04 1.64 1.60 2jqoA6 LEU 49 HG 0.06 0.07 -0.24 -0.04 1.64 1.48 2jqoA6 LEU 49 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2jqoA6 LEU 49 HD23 0.16 0.06 -0.03 -0.04 0.89 1.04 2jqoA6 MET 50 H 0.05 0.54 -0.22 -0.55 8.47 8.29 2jqoA6 MET 50 HA 0.06 0.02 0.35 -0.75 4.52 4.20 2jqoA6 MET 50 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 2jqoA6 MET 50 HB3 0.02 0.14 0.13 -0.04 2.03 2.28 2jqoA6 MET 50 HG2 0.02 -0.01 -0.14 -0.04 2.63 2.46 2jqoA6 MET 50 HG3 0.02 -0.04 0.05 -0.04 2.56 2.56 2jqoA6 MET 50 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 2jqoA6 ASN 51 H 0.02 0.26 -0.45 -0.55 8.53 7.81 2jqoA6 ASN 51 HA -0.01 0.08 0.53 -0.75 4.76 4.61 2jqoA6 ASN 51 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 2jqoA6 ASN 51 HB3 -0.02 0.04 0.18 -0.04 2.79 2.95 2jqoA6 ASN 51 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 2jqoA6 ASN 51 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 2jqoA6 LYS 52 H -0.04 0.65 0.03 -0.55 8.42 8.50 2jqoA6 LYS 52 HA -0.19 0.04 0.41 -0.75 4.32 3.83 2jqoA6 LYS 52 HB2 -0.16 0.03 0.13 -0.04 1.87 1.83 2jqoA6 LYS 52 HB3 -0.29 0.00 0.11 -0.04 1.79 1.57 2jqoA6 LYS 52 HG2 -0.91 -0.00 -0.09 -0.04 1.46 0.42 2jqoA6 LYS 52 HG3 -0.31 -0.01 0.07 -0.04 1.46 1.16 2jqoA6 LYS 52 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.47 2jqoA6 LYS 52 HD3 -0.21 -0.01 -0.04 -0.04 1.68 1.37 2jqoA6 LYS 52 HE2 -0.18 0.02 -0.01 -0.04 2.99 2.78 2jqoA6 LYS 52 HE3 -0.10 -0.06 -0.04 -0.04 2.99 2.75 2jqoA6 PHE 53 H 0.05 0.51 -0.32 -0.55 8.34 8.03 2jqoA6 PHE 53 HA -0.02 0.20 0.83 -0.75 4.62 4.88 2jqoA6 PHE 53 HB2 -0.02 0.17 0.09 -0.04 3.15 3.34 2jqoA6 PHE 53 HB3 -0.01 -0.13 0.08 -0.04 3.06 2.96 2jqoA6 PHE 53 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.24 2jqoA6 PHE 53 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.18 2jqoA6 PHE 53 HZ -0.10 -0.09 -0.05 -0.04 7.32 7.03 2jqoA6 LYS 54 H 0.00 0.32 -0.56 -0.55 8.42 7.63 2jqoA6 LYS 54 HA 0.04 0.21 0.45 -0.75 4.32 4.27 2jqoA6 LYS 54 HB2 -0.00 0.17 0.21 -0.04 1.87 2.20 2jqoA6 LYS 54 HB3 0.00 -0.04 0.14 -0.04 1.79 1.84 2jqoA6 LYS 54 HG2 0.01 -0.04 -0.21 -0.04 1.46 1.18 2jqoA6 LYS 54 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 2jqoA6 LYS 54 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 2jqoA6 LYS 54 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2jqoA6 LYS 54 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2jqoA6 LYS 54 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2jqoA6 ASN 55 H 0.03 0.20 0.32 -0.55 8.53 8.53 2jqoA6 ASN 55 HA 0.02 -0.00 0.44 -0.75 4.76 4.46 2jqoA6 ASN 55 HB2 0.02 0.23 -0.20 -0.04 2.88 2.88 2jqoA6 ASN 55 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 2jqoA6 ASN 55 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 2jqoA6 ASN 55 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2jqoA6 ASN 56 H 0.08 0.44 -0.82 -0.55 8.53 7.68 2jqoA6 ASN 56 HA 0.05 0.13 0.83 -0.75 4.76 5.02 2jqoA6 ASN 56 HB2 0.19 0.11 -0.02 -0.04 2.88 3.11 2jqoA6 ASN 56 HB3 0.10 -0.18 0.07 -0.04 2.79 2.75 2jqoA6 ASN 56 HD21 0.16 -0.00 -0.04 -0.04 7.03 7.10 2jqoA6 ASN 56 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.71 2jqoA6 ILE 57 H 0.06 0.23 0.13 -0.55 8.25 8.12 2jqoA6 ILE 57 HA -0.02 0.21 0.86 -0.75 4.18 4.47 2jqoA6 ILE 57 HB 0.05 0.02 0.01 -0.04 1.89 1.93 2jqoA6 ILE 57 HG12 -0.00 -0.03 -0.37 -0.04 1.49 1.05 2jqoA6 ILE 57 HG13 -0.03 0.04 -0.17 -0.04 1.21 1.01 2jqoA6 ILE 57 HG23 0.05 0.03 0.10 -0.04 0.93 1.07 2jqoA6 ILE 57 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63 2jqoA6 VAL 58 H -0.02 0.84 0.34 -0.55 8.24 8.85 2jqoA6 VAL 58 HA -0.03 0.37 0.92 -0.75 4.13 4.64 2jqoA6 VAL 58 HB -0.03 -0.04 -0.03 -0.04 2.12 1.98 2jqoA6 VAL 58 HG13 -0.10 -0.02 -0.47 -0.04 0.97 0.33 2jqoA6 VAL 58 HG23 -0.03 0.00 -0.33 -0.04 0.95 0.55 2jqoA6 ILE 59 H -0.03 0.54 0.22 -0.55 8.25 8.43 2jqoA6 ILE 59 HA -0.03 0.17 0.90 -0.75 4.18 4.48 2jqoA6 ILE 59 HB -0.02 0.02 0.17 -0.04 1.89 2.01 2jqoA6 ILE 59 HG12 -0.01 -0.04 -0.12 -0.04 1.49 1.27 2jqoA6 ILE 59 HG13 -0.01 0.05 -0.11 -0.04 1.21 1.10 2jqoA6 ILE 59 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 2jqoA6 ILE 59 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2jqoA6 VAL 60 H -0.03 0.75 0.33 -0.55 8.24 8.74 2jqoA6 VAL 60 HA -0.04 0.29 1.00 -0.75 4.13 4.63 2jqoA6 VAL 60 HB 0.00 -0.07 -0.12 -0.04 2.12 1.89 2jqoA6 VAL 60 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 2jqoA6 VAL 60 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.87 2jqoA6 GLY 61 H -0.01 0.67 0.60 -0.55 8.43 9.14 2jqoA6 GLY 61 HA2 -0.02 0.34 0.87 -0.51 4.01 4.69 2jqoA6 GLY 61 HA3 -0.01 -0.01 0.51 -0.51 4.01 4.00 2jqoA6 LEU 62 H -0.02 0.81 0.23 -0.55 8.37 8.84 2jqoA6 LEU 62 HA -0.03 0.18 0.79 -0.75 4.35 4.54 2jqoA6 LEU 62 HB2 -0.03 -0.12 -0.00 -0.04 1.64 1.45 2jqoA6 LEU 62 HB3 -0.05 0.09 0.16 -0.04 1.64 1.79 2jqoA6 LEU 62 HG -0.06 0.02 -0.37 -0.04 1.64 1.20 2jqoA6 LEU 62 HD13 -0.07 0.00 -0.16 -0.04 0.93 0.65 2jqoA6 LEU 62 HD23 -0.16 0.01 -0.19 -0.04 0.89 0.51 2jqoA6 SER 63 H -0.00 0.11 -0.21 -0.55 8.46 7.81 2jqoA6 SER 63 HA 0.00 0.08 0.24 -0.75 4.49 4.06 2jqoA6 SER 63 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2jqoA6 SER 63 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2jqoA6 GLU 64 H 0.02 0.09 -0.29 -0.55 8.60 7.88 2jqoA6 GLU 64 HA 0.03 0.10 0.50 -0.75 4.29 4.17 2jqoA6 GLU 64 HB2 0.05 0.15 0.13 -0.04 2.09 2.39 2jqoA6 GLU 64 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 2jqoA6 GLU 64 HG2 0.04 0.00 -0.01 -0.04 2.34 2.33 2jqoA6 GLU 64 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2jqoA6 ILE 65 H 0.03 0.14 -0.34 -0.55 8.25 7.53 2jqoA6 ILE 65 HA 0.06 0.16 0.88 -0.75 4.18 4.52 2jqoA6 ILE 65 HB 0.03 -0.01 0.14 -0.04 1.89 2.02 2jqoA6 ILE 65 HG12 0.12 0.18 -0.20 -0.04 1.49 1.55 2jqoA6 ILE 65 HG13 0.08 0.01 -0.15 -0.04 1.21 1.10 2jqoA6 ILE 65 HG23 0.15 -0.06 -0.10 -0.04 0.93 0.88 2jqoA6 ILE 65 HD13 0.18 -0.05 -0.44 -0.04 0.88 0.53 2jqoA6 ASP 66 H 0.03 0.30 0.08 -0.55 8.40 8.26 2jqoA6 ASP 66 HA 0.01 0.17 0.53 -0.75 4.63 4.60 2jqoA6 ASP 66 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 2jqoA6 ASP 66 HB3 0.02 0.11 0.05 -0.04 2.70 2.84 2jqoA6 ASN 67 H 0.05 0.08 -0.55 -0.55 8.53 7.56 2jqoA6 ASN 67 HA 0.03 0.21 0.76 -0.75 4.76 5.01 2jqoA6 ASN 67 HB2 0.08 0.02 0.01 -0.04 2.88 2.95 2jqoA6 ASN 67 HB3 0.05 0.02 0.16 -0.04 2.79 2.98 2jqoA6 ASN 67 HD21 0.05 0.01 0.02 -0.04 7.03 7.06 2jqoA6 ASN 67 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 2jqoA6 THR 68 H 0.03 0.29 -0.46 -0.55 8.28 7.59 2jqoA6 THR 68 HA 0.09 0.10 0.37 -0.75 4.39 4.20 2jqoA6 THR 68 HB -0.08 -0.02 0.10 -0.04 4.32 4.28 2jqoA6 THR 68 HG23 -0.12 -0.03 -0.03 -0.04 1.22 0.99 2jqoA6 ASP 69 H 0.02 0.13 -0.60 -0.55 8.40 7.41 2jqoA6 ASP 69 HA -0.00 0.18 0.49 -0.75 4.63 4.54 2jqoA6 ASP 69 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2jqoA6 ASP 69 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 2jqoA6 ASP 70 H 0.03 0.14 -0.32 -0.55 8.40 7.70 2jqoA6 ASP 70 HA 0.00 0.10 0.48 -0.75 4.63 4.46 2jqoA6 ASP 70 HB2 0.05 0.03 0.00 -0.04 2.71 2.75 2jqoA6 ASP 70 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 2jqoA6 LEU 71 H 0.03 0.08 -0.61 -0.55 8.37 7.33 2jqoA6 LEU 71 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 2jqoA6 LEU 71 HB2 0.04 -0.10 0.04 -0.04 1.64 1.58 2jqoA6 LEU 71 HB3 -0.02 0.15 0.01 -0.04 1.64 1.74 2jqoA6 LEU 71 HG -0.02 0.17 -0.07 -0.04 1.64 1.68 2jqoA6 LEU 71 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.89 2jqoA6 LEU 71 HD23 -0.12 -0.03 -0.09 -0.04 0.89 0.61 2jqoA6 LYS 72 H -0.05 0.04 0.10 -0.55 8.42 7.96 2jqoA6 LYS 72 HA -0.03 0.25 0.86 -0.75 4.32 4.66 2jqoA6 LYS 72 HB2 -0.11 -0.06 -0.06 -0.04 1.87 1.61 2jqoA6 LYS 72 HB3 -0.05 0.04 0.04 -0.04 1.79 1.79 2jqoA6 LYS 72 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.34 2jqoA6 LYS 72 HG3 -0.06 0.09 -0.20 -0.04 1.46 1.25 2jqoA6 LYS 72 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.49 2jqoA6 LYS 72 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2jqoA6 LYS 72 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2jqoA6 LYS 72 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2jqoA6 ARG 73 H -0.02 0.16 0.11 -0.55 8.46 8.15 2jqoA6 ARG 73 HA 0.03 0.10 0.66 -0.75 4.34 4.38 2jqoA6 ARG 73 HB2 -0.03 -0.01 0.16 -0.04 1.90 1.98 2jqoA6 ARG 73 HB3 0.03 0.17 0.06 -0.04 1.80 2.01 2jqoA6 ARG 73 HG2 0.02 -0.17 0.02 -0.04 1.67 1.50 2jqoA6 ARG 73 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 2jqoA6 ARG 73 HD2 0.00 -0.00 0.07 -0.04 3.22 3.25 2jqoA6 ARG 73 HD3 0.03 0.07 0.09 -0.04 3.22 3.37 2jqoA6 GLY 74 H 0.12 0.79 0.38 -0.55 8.43 9.18 2jqoA6 GLY 74 HA2 0.22 -0.01 0.29 -0.51 4.01 4.00 2jqoA6 GLY 74 HA3 -0.15 0.11 0.78 -0.51 4.01 4.25 2jqoA6 GLU 75 H 0.10 0.27 0.14 -0.55 8.60 8.56 2jqoA6 GLU 75 HA 0.02 0.19 0.52 -0.75 4.29 4.26 2jqoA6 GLU 75 HB2 -0.09 0.02 -0.09 -0.04 2.09 1.90 2jqoA6 GLU 75 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 2jqoA6 GLU 75 HG2 -0.08 -0.07 0.00 -0.04 2.34 2.15 2jqoA6 GLU 75 HG3 -0.04 0.01 -0.12 -0.04 2.34 2.14 2jqoA6 LYS 76 H 0.05 0.18 0.17 -0.55 8.42 8.26 2jqoA6 LYS 76 HA -0.10 0.27 1.08 -0.75 4.32 4.81 2jqoA6 LYS 76 HB2 0.26 0.08 -0.03 -0.04 1.87 2.14 2jqoA6 LYS 76 HB3 0.11 -0.06 0.21 -0.04 1.79 2.01 2jqoA6 LYS 76 HG2 -0.16 -0.02 -0.18 -0.04 1.46 1.06 2jqoA6 LYS 76 HG3 -0.41 0.09 -0.05 -0.04 1.46 1.05 2jqoA6 LYS 76 HD2 0.16 0.08 -0.12 -0.04 1.69 1.76 2jqoA6 LYS 76 HD3 0.03 -0.16 -0.13 -0.04 1.68 1.38 2jqoA6 LYS 76 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.84 2jqoA6 LYS 76 HE3 -0.07 -0.02 -0.10 -0.04 2.99 2.76 2jqoA6 ILE 77 H -0.16 0.70 0.35 -0.55 8.25 8.58 2jqoA6 ILE 77 HA -0.06 0.10 1.13 -0.75 4.18 4.59 2jqoA6 ILE 77 HB 0.15 0.01 0.04 -0.04 1.89 2.06 2jqoA6 ILE 77 HG12 -0.04 -0.00 -0.17 -0.04 1.49 1.24 2jqoA6 ILE 77 HG13 -0.06 0.01 -0.31 -0.04 1.21 0.81 2jqoA6 ILE 77 HG23 0.09 -0.04 -0.25 -0.04 0.93 0.70 2jqoA6 ILE 77 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 2jqoA6 LYS 78 H -0.11 0.60 0.30 -0.55 8.42 8.66 2jqoA6 LYS 78 HA -0.21 0.33 0.97 -0.75 4.32 4.66 2jqoA6 LYS 78 HB2 -0.22 0.03 -0.06 -0.04 1.87 1.59 2jqoA6 LYS 78 HB3 -0.31 -0.06 0.15 -0.04 1.79 1.53 2jqoA6 LYS 78 HG2 -0.75 -0.00 -0.34 -0.04 1.46 0.33 2jqoA6 LYS 78 HG3 -0.32 0.01 -0.21 -0.04 1.46 0.90 2jqoA6 LYS 78 HD2 -0.18 0.02 -0.08 -0.04 1.69 1.40 2jqoA6 LYS 78 HD3 -0.32 -0.06 -0.06 -0.04 1.68 1.20 2jqoA6 LYS 78 HE2 -0.57 -0.00 -0.14 -0.04 2.99 2.23 2jqoA6 LYS 78 HE3 -0.13 0.02 -0.10 -0.04 2.99 2.75 2jqoA6 VAL 79 H -0.21 0.79 0.31 -0.55 8.24 8.58 2jqoA6 VAL 79 HA -0.17 0.09 0.98 -0.75 4.13 4.28 2jqoA6 VAL 79 HB 0.05 0.00 0.01 -0.04 2.12 2.14 2jqoA6 VAL 79 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 2jqoA6 VAL 79 HG23 0.06 0.05 -0.08 -0.04 0.95 0.94 2jqoA6 TRP 80 H 0.11 0.48 0.37 -0.55 7.97 8.38 2jqoA6 TRP 80 HA -0.25 0.48 0.92 -0.75 4.62 5.01 2jqoA6 TRP 80 HB2 -0.03 0.00 0.17 -0.04 3.23 3.33 2jqoA6 TRP 80 HB3 -0.13 -0.02 -0.07 -0.04 3.23 2.97 2jqoA6 TRP 80 HD1 -0.17 0.08 -0.61 -0.04 7.22 6.49 2jqoA6 TRP 80 HE1 -0.08 0.01 -0.12 -0.04 10.20 9.97 2jqoA6 TRP 80 HE3 0.01 -0.03 -0.34 -0.04 7.59 7.19 2jqoA6 TRP 80 HZ2 -0.04 0.01 -0.10 -0.04 7.44 7.26 2jqoA6 TRP 80 HZ3 -0.03 -0.02 -0.22 -0.04 7.13 6.82 2jqoA6 TRP 80 HH2 -0.04 -0.01 -0.12 -0.04 7.19 6.98 2jqoA6 PHE 81 H -0.46 0.55 0.21 -0.55 8.34 8.09 2jqoA6 PHE 81 HA 0.14 0.17 1.02 -0.75 4.62 5.20 2jqoA6 PHE 81 HB2 0.09 -0.02 0.18 -0.04 3.15 3.36 2jqoA6 PHE 81 HB3 0.07 -0.03 -0.13 -0.04 3.06 2.93 2jqoA6 PHE 81 HD2 0.04 -0.05 -0.38 -0.04 7.28 6.84 2jqoA6 PHE 81 HE2 0.01 -0.01 -0.18 -0.04 7.38 7.16 2jqoA6 PHE 81 HZ 0.02 0.02 -0.16 -0.04 7.32 7.16 2jqoA6 HIS 82 H 0.42 0.19 0.26 -0.55 8.41 8.74 2jqoA6 HIS 82 HA 0.12 0.15 0.70 -0.75 4.63 4.84 2jqoA6 HIS 82 HB2 0.09 -0.03 0.16 -0.04 3.26 3.44 2jqoA6 HIS 82 HB3 0.07 0.04 0.04 -0.04 3.20 3.30 2jqoA6 HIS 82 HD2 0.10 -0.01 0.05 -0.04 6.97 7.06 2jqoA6 HIS 82 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 2jqoA6 THR 83 H 0.28 0.09 0.18 -0.55 8.28 8.28 2jqoA6 THR 83 HA 0.17 0.22 0.72 -0.75 4.39 4.75 2jqoA6 THR 83 HB 0.11 0.07 -0.22 -0.04 4.32 4.24 2jqoA6 THR 83 HG23 0.05 -0.02 -0.15 -0.04 1.22 1.06 2jqoA6 ARG 84 H 0.02 0.24 0.17 -0.55 8.46 8.33 2jqoA6 ARG 84 HA -0.25 0.18 1.01 -0.75 4.34 4.53 2jqoA6 ARG 84 HB2 -0.19 0.02 -0.11 -0.04 1.90 1.58 2jqoA6 ARG 84 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 2jqoA6 ARG 84 HG2 -0.10 -0.06 -0.28 -0.04 1.67 1.19 2jqoA6 ARG 84 HG3 -0.26 0.03 -0.08 -0.04 1.67 1.31 2jqoA6 ARG 84 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.08 2jqoA6 ARG 84 HD3 -0.06 0.02 -0.09 -0.04 3.22 3.05 2jqoA6 LYS 85 H -0.11 0.70 0.30 -0.55 8.42 8.75 2jqoA6 LYS 85 HA -0.03 0.18 0.98 -0.75 4.32 4.70 2jqoA6 LYS 85 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 2jqoA6 LYS 85 HB3 -0.04 0.01 0.21 -0.04 1.79 1.92 2jqoA6 LYS 85 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2jqoA6 LYS 85 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.20 2jqoA6 LYS 85 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2jqoA6 LYS 85 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2jqoA6 LYS 85 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jqoA6 LYS 85 HE3 -0.01 0.03 -0.09 -0.04 2.99 2.88 2jqoA6 GLU 86 H -0.02 0.28 -0.01 -0.55 8.60 8.30 2jqoA6 GLU 86 HA -0.03 -0.02 0.71 -0.75 4.29 4.20 2jqoA6 GLU 86 HB2 -0.01 0.05 0.20 -0.04 2.09 2.28 2jqoA6 GLU 86 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2jqoA6 GLU 86 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 2jqoA6 GLU 86 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.17 2jqoA6 SER 87 H -0.02 0.36 0.15 -0.55 8.46 8.40 2jqoA6 SER 87 HA -0.01 0.12 0.64 -0.75 4.49 4.49 2jqoA6 SER 87 HB2 -0.01 0.19 0.00 -0.04 3.95 4.09 2jqoA6 SER 87 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 2jqoA6 ASN 88 H -0.01 -0.12 -0.59 -0.55 8.53 7.26 2jqoA6 ASN 88 HA -0.00 -0.09 0.27 -0.75 4.76 4.18 2jqoA6 ASN 88 HB2 -0.00 0.23 0.11 -0.04 2.88 3.18 2jqoA6 ASN 88 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.78 2jqoA6 ASN 88 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 2jqoA6 ASN 88 HD22 -0.00 0.03 -0.11 -0.04 7.74 7.62 2jqoA6 PRO 89 HA 0.00 0.03 0.42 -0.51 4.44 4.38 2jqoA6 PRO 89 HB2 -0.00 0.18 0.05 -0.04 2.28 2.47 2jqoA6 PRO 89 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 2jqoA6 PRO 89 HG2 -0.00 0.00 0.03 -0.04 2.03 2.01 2jqoA6 PRO 89 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2jqoA6 PRO 89 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 2jqoA6 PRO 89 HD3 0.00 0.07 0.22 -0.04 3.65 3.90 2jqoA6 PRO 90 HA -0.03 -0.12 0.75 -0.51 4.44 4.53 2jqoA6 PRO 90 HB2 -0.06 0.03 -0.07 -0.04 2.28 2.14 2jqoA6 PRO 90 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.95 2jqoA6 PRO 90 HG2 -0.01 0.19 0.02 -0.04 2.03 2.19 2jqoA6 PRO 90 HG3 -0.01 -0.01 0.12 -0.04 2.03 2.09 2jqoA6 PRO 90 HD2 -0.01 0.53 0.29 -0.04 3.68 4.45 2jqoA6 PRO 90 HD3 -0.00 -0.01 0.32 -0.04 3.65 3.93 2jqoA6 SER 91 H -0.06 0.76 0.47 -0.55 8.46 9.08 2jqoA6 SER 91 HA -0.06 0.17 0.88 -0.75 4.49 4.72 2jqoA6 SER 91 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.89 2jqoA6 SER 91 HB3 -0.04 -0.06 0.12 -0.04 3.93 3.91 2jqoA6 ALA 92 H -0.07 0.57 0.34 -0.55 8.40 8.69 2jqoA6 ALA 92 HA -0.11 0.10 0.63 -0.75 4.34 4.20 2jqoA6 ALA 92 HB3 -0.34 0.03 -0.03 -0.04 1.41 1.03 2jqoA6 THR 93 H 0.01 0.27 0.25 -0.55 8.28 8.27 2jqoA6 THR 93 HA 0.02 0.04 1.06 -0.75 4.39 4.76 2jqoA6 THR 93 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 2jqoA6 THR 93 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 2jqoA6 ILE 94 H 0.06 0.47 0.26 -0.55 8.25 8.49 2jqoA6 ILE 94 HA 0.21 0.27 1.08 -0.75 4.18 4.99 2jqoA6 ILE 94 HB 0.15 0.03 0.06 -0.04 1.89 2.09 2jqoA6 ILE 94 HG12 -0.00 0.08 0.01 -0.04 1.49 1.54 2jqoA6 ILE 94 HG13 0.02 -0.04 -0.09 -0.04 1.21 1.06 2jqoA6 ILE 94 HG23 0.16 -0.01 -0.26 -0.04 0.93 0.79 2jqoA6 ILE 94 HD13 -0.16 -0.01 -0.16 -0.04 0.88 0.51 2jqoA6 GLN 95 H 0.22 0.35 0.33 -0.55 8.47 8.82 2jqoA6 GLN 95 HA 0.12 0.14 0.90 -0.75 4.36 4.77 2jqoA6 GLN 95 HB2 0.20 0.04 0.08 -0.04 2.15 2.43 2jqoA6 GLN 95 HB3 0.13 0.02 0.10 -0.04 2.02 2.22 2jqoA6 GLN 95 HG2 0.09 0.01 -0.06 -0.04 2.40 2.40 2jqoA6 GLN 95 HG3 0.19 -0.03 -0.14 -0.04 2.39 2.37 2jqoA6 GLN 95 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.87 2jqoA6 GLN 95 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.58 2jqoA6 LYS 96 H 0.27 0.18 0.23 -0.55 8.42 8.53 2jqoA6 LYS 96 HA 0.29 0.09 0.52 -0.75 4.32 4.47 2jqoA6 LYS 96 HB2 0.18 0.11 -0.22 -0.04 1.87 1.90 2jqoA6 LYS 96 HB3 0.42 -0.01 -0.02 -0.04 1.79 2.14 2jqoA6 LYS 96 HG2 0.51 0.04 -0.05 -0.04 1.46 1.91 2jqoA6 LYS 96 HG3 0.20 0.01 0.14 -0.04 1.46 1.76 2jqoA6 LYS 96 HD2 0.06 0.00 0.00 -0.04 1.69 1.71 2jqoA6 LYS 96 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 2jqoA6 LYS 96 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2jqoA6 LYS 96 HE3 0.18 0.02 -0.03 -0.04 2.99 3.12 2jqoA6 TYR 97 H 0.29 0.28 0.19 -0.55 8.29 8.50 2jqoA6 TYR 97 HA -0.32 0.17 0.77 -0.75 4.56 4.43 2jqoA6 TYR 97 HB2 -0.17 0.09 -0.05 -0.04 3.06 2.90 2jqoA6 TYR 97 HB3 -0.03 -0.05 -0.25 -0.04 2.98 2.61 2jqoA6 TYR 97 HD2 -0.03 -0.04 -0.18 -0.04 7.15 6.86 2jqoA6 TYR 97 HE2 -0.02 -0.01 -0.16 -0.04 6.85 6.61 2jqoA6 GLU 98 H -0.35 0.89 0.37 -0.55 8.60 8.96 2jqoA6 GLU 98 HA -0.32 0.16 0.98 -0.75 4.29 4.35 2jqoA6 GLU 98 HB2 -0.31 -0.01 0.10 -0.04 2.09 1.83 2jqoA6 GLU 98 HB3 -0.16 0.03 -0.02 -0.04 1.99 1.80 2jqoA6 GLU 98 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.20 2jqoA6 GLU 98 HG3 -0.68 0.00 -0.15 -0.04 2.34 1.48 2jqoA6 LEU 99 H -0.27 0.19 0.13 -0.55 8.37 7.87 2jqoA6 LEU 99 HA -0.09 0.13 0.90 -0.75 4.35 4.53 2jqoA6 LEU 99 HB2 -0.19 -0.00 0.02 -0.04 1.64 1.42 2jqoA6 LEU 99 HB3 -0.12 -0.01 0.12 -0.04 1.64 1.59 2jqoA6 LEU 99 HG -0.07 0.05 -0.23 -0.04 1.64 1.35 2jqoA6 LEU 99 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 2jqoA6 LEU 99 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 2jqoA6 LEU 100 H -0.07 0.47 0.33 -0.55 8.37 8.56 2jqoA6 LEU 100 HA -0.06 0.06 0.59 -0.75 4.35 4.19 2jqoA6 LEU 100 HB2 -0.05 0.21 0.15 -0.04 1.64 1.92 2jqoA6 LEU 100 HB3 -0.05 -0.10 0.01 -0.04 1.64 1.46 2jqoA6 LEU 100 HG -0.11 -0.01 -0.11 -0.04 1.64 1.38 2jqoA6 LEU 100 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.59 2jqoA6 LEU 100 HD23 -0.09 0.00 -0.14 -0.04 0.89 0.62 2jqoA6 LEU 101 H -0.05 0.23 0.21 -0.55 8.37 8.22 2jqoA6 LEU 101 HA -0.02 0.12 0.37 -0.75 4.35 4.06 2jqoA6 LEU 101 HB2 -0.04 0.00 0.07 -0.04 1.64 1.63 2jqoA6 LEU 101 HB3 -0.03 0.05 0.13 -0.04 1.64 1.76 2jqoA6 LEU 101 HG -0.03 0.06 0.11 -0.04 1.64 1.74 2jqoA6 LEU 101 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2jqoA6 LEU 101 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2jqoA6 GLU 102 H -0.08 0.00 -0.63 -0.55 8.60 7.35 2jqoA6 GLU 102 HA -0.68 0.09 0.33 -0.75 4.29 3.28 2jqoA6 GLU 102 HB2 -0.01 0.05 -0.11 -0.04 2.09 1.98 2jqoA6 GLU 102 HB3 0.02 0.04 0.03 -0.04 1.99 2.05 2jqoA6 GLU 102 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 2jqoA6 GLU 102 HG3 -0.05 -0.14 -0.03 -0.04 2.34 2.08 2jqoA6 HIS 103 H 0.04 0.26 -0.49 -0.55 8.41 7.67 2jqoA6 HIS 103 HA 0.03 0.05 0.38 -0.75 4.63 4.34 2jqoA6 HIS 103 HB2 0.01 -0.02 0.18 -0.04 3.26 3.39 2jqoA6 HIS 103 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.22 2jqoA6 HIS 103 HD2 0.04 -0.02 -0.21 -0.04 6.97 6.74 2jqoA6 HIS 103 HE1 0.01 0.31 -0.09 -0.04 7.75 7.93 2jqoA6 HIS 104 H 0.07 0.19 -0.29 -0.55 8.41 7.84 2jqoA6 HIS 104 HA -0.13 0.21 0.92 -0.75 4.63 4.87 2jqoA6 HIS 104 HB2 0.13 -0.01 -0.08 -0.04 3.26 3.26 2jqoA6 HIS 104 HB3 -0.08 -0.03 0.15 -0.04 3.20 3.19 2jqoA6 HIS 104 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.91 2jqoA6 HIS 104 HE1 0.10 -0.03 -0.05 -0.04 7.75 7.73 2jqoA6 HIS 105 H -0.11 0.25 -0.13 -0.55 8.41 7.88 2jqoA6 HIS 105 HA -0.14 0.03 0.43 -0.75 4.63 4.20 2jqoA6 HIS 105 HB2 -0.10 0.04 0.10 -0.04 3.26 3.27 2jqoA6 HIS 105 HB3 -0.04 -0.02 -0.11 -0.04 3.20 2.98 2jqoA6 HIS 105 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 2jqoA6 HIS 105 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2jqoA6 HIS 106 H -0.03 0.14 0.20 -0.55 8.41 8.18 2jqoA6 HIS 106 HA -0.05 0.12 0.70 -0.75 4.63 4.64 2jqoA6 HIS 106 HB2 0.08 -0.05 0.14 -0.04 3.26 3.39 2jqoA6 HIS 106 HB3 -0.07 0.01 -0.02 -0.04 3.20 3.08 2jqoA6 HIS 106 HD2 0.07 0.00 -0.04 -0.04 6.97 6.96 2jqoA6 HIS 106 HE1 0.09 -0.04 0.03 -0.04 7.75 7.79 2jqoA6 HIS 107 H 0.08 0.25 0.17 -0.55 8.41 8.36 2jqoA6 HIS 107 HA 0.08 0.14 0.95 -0.75 4.63 5.05 2jqoA6 HIS 107 HB2 -0.02 0.05 -0.07 -0.04 3.26 3.18 2jqoA6 HIS 107 HB3 -0.02 0.03 0.05 -0.04 3.20 3.22 2jqoA6 HIS 107 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.93 2jqoA6 HIS 107 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2jqoA6 HIS 108 H -0.27 0.13 0.03 -0.55 8.41 7.75 2jqoA6 HIS 108 HA -0.02 0.25 0.65 -0.75 4.63 4.76 2jqoA6 HIS 108 HB2 -0.13 0.01 0.07 -0.04 3.26 3.17 2jqoA6 HIS 108 HB3 -0.05 0.02 0.05 -0.04 3.20 3.17 2jqoA6 HIS 108 HD2 -0.04 0.06 -0.16 -0.04 6.97 6.79 2jqoA6 HIS 108 HE1 -0.04 -0.00 -0.05 -0.04 7.75 7.62