============================================================================= 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 5.008 -3.656 7.318 -99.200 -91.000 TYR 42 0.840 -1.860 -0.519 13.002 -99.200 -91.000 PHE 53 1.000 4.922 5.537 8.143 -99.200 -91.000 TRP 80 1.040 5.361 -10.236 -7.829 -99.200 -91.000 TRP6 80 1.020 3.984 -11.667 -6.563 -99.200 -91.000 PHE 81 1.000 6.158 -2.291 -7.681 -99.200 -91.000 HIS 82 0.900 6.199 -4.148 -16.647 -99.200 -91.000 TYR 97 0.840 -3.796 -9.030 -4.012 -99.200 -91.000 HIS 103 0.900 -2.012 -12.365 11.588 -99.200 -91.000 HIS 104 0.900 3.926 -18.979 10.824 -99.200 -91.000 HIS 105 0.900 -4.121 -23.109 14.261 -99.200 -91.000 HIS 106 0.900 -5.321 -17.448 10.395 -99.200 -91.000 HIS 107 0.900 -0.847 -24.843 5.046 -99.200 -91.000 HIS 108 0.900 -2.875 -29.677 9.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqoA5 MET 1 HA 0.00 0.02 0.22 -0.75 4.52 4.01 2jqoA5 MET 1 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2jqoA5 MET 1 HB3 0.00 -0.04 0.03 -0.04 2.03 1.98 2jqoA5 MET 1 HG2 0.00 0.02 -0.16 -0.04 2.63 2.45 2jqoA5 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 2jqoA5 MET 1 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.01 2jqoA5 ASN 2 H 0.00 0.07 0.16 -0.55 8.53 8.22 2jqoA5 ASN 2 HA 0.00 0.24 0.94 -0.75 4.76 5.19 2jqoA5 ASN 2 HB2 0.00 0.04 -0.13 -0.04 2.88 2.75 2jqoA5 ASN 2 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 2jqoA5 ASN 2 HD21 0.00 -0.01 -0.12 -0.04 7.03 6.86 2jqoA5 ASN 2 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2jqoA5 LYS 3 H -0.00 0.02 0.12 -0.55 8.42 8.01 2jqoA5 LYS 3 HA -0.00 0.21 0.63 -0.75 4.32 4.40 2jqoA5 LYS 3 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.81 2jqoA5 LYS 3 HB3 -0.00 0.07 0.11 -0.04 1.79 1.93 2jqoA5 LYS 3 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.44 2jqoA5 LYS 3 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.32 2jqoA5 LYS 3 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 2jqoA5 LYS 3 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2jqoA5 LYS 3 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jqoA5 LYS 3 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jqoA5 ASN 4 H -0.00 0.01 -0.60 -0.55 8.53 7.40 2jqoA5 ASN 4 HA -0.00 -0.01 0.21 -0.75 4.76 4.21 2jqoA5 ASN 4 HB2 -0.00 0.21 0.13 -0.04 2.88 3.18 2jqoA5 ASN 4 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 2jqoA5 ASN 4 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.92 2jqoA5 ASN 4 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 2jqoA5 GLU 5 H -0.00 0.06 -0.04 -0.55 8.60 8.07 2jqoA5 GLU 5 HA -0.00 0.21 0.53 -0.75 4.29 4.27 2jqoA5 GLU 5 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 2jqoA5 GLU 5 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 2jqoA5 GLU 5 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 2jqoA5 GLU 5 HG3 -0.00 0.06 -0.11 -0.04 2.34 2.25 2jqoA5 GLN 6 H -0.00 0.02 0.02 -0.55 8.47 7.96 2jqoA5 GLN 6 HA -0.01 0.14 0.72 -0.75 4.36 4.46 2jqoA5 GLN 6 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 2jqoA5 GLN 6 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.10 2jqoA5 GLN 6 HG2 -0.01 0.00 -0.27 -0.04 2.40 2.08 2jqoA5 GLN 6 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.36 2jqoA5 GLN 6 HE21 -0.01 0.00 -0.11 -0.04 6.97 6.82 2jqoA5 GLN 6 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 2jqoA5 ASN 7 H -0.01 0.30 0.20 -0.55 8.53 8.48 2jqoA5 ASN 7 HA -0.01 0.16 0.69 -0.75 4.76 4.85 2jqoA5 ASN 7 HB2 -0.01 0.06 -0.06 -0.04 2.88 2.83 2jqoA5 ASN 7 HB3 -0.01 -0.12 0.08 -0.04 2.79 2.70 2jqoA5 ASN 7 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.91 2jqoA5 ASN 7 HD22 -0.00 -0.00 -0.10 -0.04 7.74 7.59 2jqoA5 GLY 8 H -0.01 0.17 0.09 -0.55 8.43 8.13 2jqoA5 GLY 8 HA2 -0.02 0.02 0.31 -0.51 4.01 3.80 2jqoA5 GLY 8 HA3 -0.02 0.23 0.83 -0.51 4.01 4.54 2jqoA5 ASP 9 H -0.02 0.09 -0.17 -0.55 8.40 7.76 2jqoA5 ASP 9 HA -0.04 0.13 0.85 -0.75 4.63 4.82 2jqoA5 ASP 9 HB2 -0.03 0.06 -0.20 -0.04 2.71 2.49 2jqoA5 ASP 9 HB3 -0.02 0.01 -0.03 -0.04 2.70 2.62 2jqoA5 GLU 10 H -0.04 0.05 0.06 -0.55 8.60 8.13 2jqoA5 GLU 10 HA -0.02 0.27 0.91 -0.75 4.29 4.69 2jqoA5 GLU 10 HB2 -0.02 -0.01 -0.14 -0.04 2.09 1.89 2jqoA5 GLU 10 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 2jqoA5 GLU 10 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2jqoA5 GLU 10 HG3 -0.01 0.04 0.05 -0.04 2.34 2.39 2jqoA5 THR 11 H -0.04 -0.03 0.11 -0.55 8.28 7.77 2jqoA5 THR 11 HA -0.02 0.08 0.45 -0.75 4.39 4.14 2jqoA5 THR 11 HB -0.09 0.00 0.19 -0.04 4.32 4.38 2jqoA5 THR 11 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 2jqoA5 LYS 12 H -0.01 0.29 0.26 -0.55 8.42 8.40 2jqoA5 LYS 12 HA -0.06 0.11 0.92 -0.75 4.32 4.53 2jqoA5 LYS 12 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2jqoA5 LYS 12 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2jqoA5 LYS 12 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.22 2jqoA5 LYS 12 HG3 -0.02 0.02 -0.48 -0.04 1.46 0.94 2jqoA5 LYS 12 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2jqoA5 LYS 12 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2jqoA5 LYS 12 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2jqoA5 LYS 12 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.82 2jqoA5 MET 13 H -0.10 0.13 0.02 -0.55 8.47 7.97 2jqoA5 MET 13 HA 0.07 0.16 0.66 -0.75 4.52 4.66 2jqoA5 MET 13 HB2 0.06 -0.01 -0.08 -0.04 2.15 2.08 2jqoA5 MET 13 HB3 0.16 0.02 -0.03 -0.04 2.03 2.14 2jqoA5 MET 13 HG2 0.06 0.03 -0.14 -0.04 2.63 2.54 2jqoA5 MET 13 HG3 -0.13 0.00 -0.14 -0.04 2.56 2.25 2jqoA5 MET 13 HE3 0.16 -0.03 -0.20 -0.04 2.10 2.00 2jqoA5 GLN 14 H 0.00 0.41 0.22 -0.55 8.47 8.56 2jqoA5 GLN 14 HA -0.06 0.10 0.64 -0.75 4.36 4.29 2jqoA5 GLN 14 HB2 -0.29 0.07 0.17 -0.04 2.15 2.06 2jqoA5 GLN 14 HB3 -0.16 0.01 -0.03 -0.04 2.02 1.80 2jqoA5 GLN 14 HG2 -0.05 0.01 0.09 -0.04 2.40 2.41 2jqoA5 GLN 14 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 2jqoA5 GLN 14 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.87 2jqoA5 GLN 14 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 2jqoA5 SER 15 H -0.09 0.18 0.21 -0.55 8.46 8.21 2jqoA5 SER 15 HA -0.69 0.33 0.69 -0.75 4.49 4.06 2jqoA5 SER 15 HB2 0.13 0.01 -0.04 -0.04 3.95 4.01 2jqoA5 SER 15 HB3 -0.05 -0.02 0.12 -0.04 3.93 3.94 2jqoA5 LEU 16 H -0.51 0.69 0.32 -0.55 8.37 8.33 2jqoA5 LEU 16 HA -0.12 0.12 0.74 -0.75 4.35 4.33 2jqoA5 LEU 16 HB2 0.08 -0.01 -0.25 -0.04 1.64 1.42 2jqoA5 LEU 16 HB3 0.11 -0.05 -0.09 -0.04 1.64 1.57 2jqoA5 LEU 16 HG 0.18 -0.04 -0.08 -0.04 1.64 1.66 2jqoA5 LEU 16 HD13 -0.04 -0.06 0.06 -0.04 0.93 0.85 2jqoA5 LEU 16 HD23 0.06 0.01 0.05 -0.04 0.89 0.98 2jqoA5 VAL 17 H -0.13 0.19 0.18 -0.55 8.24 7.93 2jqoA5 VAL 17 HA -0.19 0.23 1.10 -0.75 4.13 4.52 2jqoA5 VAL 17 HB -0.15 0.02 0.12 -0.04 2.12 2.06 2jqoA5 VAL 17 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.63 2jqoA5 VAL 17 HG23 -0.14 -0.01 -0.06 -0.04 0.95 0.70 2jqoA5 GLY 18 H -0.17 0.72 0.42 -0.55 8.43 8.86 2jqoA5 GLY 18 HA2 -0.39 0.20 0.79 -0.51 4.01 4.10 2jqoA5 GLY 18 HA3 -0.17 -0.03 0.15 -0.51 4.01 3.46 2jqoA5 TYR 19 H -0.30 0.84 0.36 -0.55 8.29 8.64 2jqoA5 TYR 19 HA -0.01 0.20 0.95 -0.75 4.56 4.95 2jqoA5 TYR 19 HB2 -0.09 -0.10 0.26 -0.04 3.06 3.09 2jqoA5 TYR 19 HB3 -0.02 0.08 0.07 -0.04 2.98 3.07 2jqoA5 TYR 19 HD2 -0.06 0.03 0.02 -0.04 7.15 7.10 2jqoA5 TYR 19 HE2 -0.02 0.05 -0.19 -0.04 6.85 6.65 2jqoA5 VAL 20 H 0.11 0.69 0.22 -0.55 8.24 8.72 2jqoA5 VAL 20 HA 0.01 0.07 0.63 -0.75 4.13 4.09 2jqoA5 VAL 20 HB 0.05 -0.19 0.18 -0.04 2.12 2.11 2jqoA5 VAL 20 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 2jqoA5 VAL 20 HG23 0.02 0.01 -0.19 -0.04 0.95 0.74 2jqoA5 VAL 21 H 0.02 0.26 0.32 -0.55 8.24 8.29 2jqoA5 VAL 21 HA 0.12 0.10 1.05 -0.75 4.13 4.64 2jqoA5 VAL 21 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 2jqoA5 VAL 21 HG13 -0.07 0.02 0.14 -0.04 0.97 1.03 2jqoA5 VAL 21 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 2jqoA5 LEU 22 H -0.00 0.37 0.35 -0.55 8.37 8.55 2jqoA5 LEU 22 HA 0.02 0.23 1.01 -0.75 4.35 4.85 2jqoA5 LEU 22 HB2 0.00 0.03 -0.06 -0.04 1.64 1.57 2jqoA5 LEU 22 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.69 2jqoA5 LEU 22 HG 0.00 0.04 -0.09 -0.04 1.64 1.56 2jqoA5 LEU 22 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 2jqoA5 LEU 22 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2jqoA5 LYS 23 H 0.01 0.27 0.22 -0.55 8.42 8.36 2jqoA5 LYS 23 HA -0.01 0.03 0.97 -0.75 4.32 4.55 2jqoA5 LYS 23 HB2 -0.00 0.06 -0.08 -0.04 1.87 1.81 2jqoA5 LYS 23 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.71 2jqoA5 LYS 23 HG2 -0.02 -0.01 -0.30 -0.04 1.46 1.10 2jqoA5 LYS 23 HG3 -0.00 0.01 -0.37 -0.04 1.46 1.05 2jqoA5 LYS 23 HD2 -0.01 0.03 -0.15 -0.04 1.69 1.52 2jqoA5 LYS 23 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 2jqoA5 LYS 23 HE2 -0.01 0.10 -0.31 -0.04 2.99 2.73 2jqoA5 LYS 23 HE3 -0.01 -0.09 -0.28 -0.04 2.99 2.57 2jqoA5 ASP 24 H -0.01 0.34 0.19 -0.55 8.40 8.37 2jqoA5 ASP 24 HA -0.00 0.21 0.86 -0.75 4.63 4.95 2jqoA5 ASP 24 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.67 2jqoA5 ASP 24 HB3 -0.01 -0.10 0.23 -0.04 2.70 2.78 2jqoA5 ASN 25 H -0.01 0.11 0.13 -0.55 8.53 8.21 2jqoA5 ASN 25 HA -0.01 0.16 0.47 -0.75 4.76 4.63 2jqoA5 ASN 25 HB2 -0.00 0.20 -0.05 -0.04 2.88 2.99 2jqoA5 ASN 25 HB3 -0.00 -0.21 0.11 -0.04 2.79 2.64 2jqoA5 ASN 25 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 2jqoA5 ASN 25 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2jqoA5 GLU 26 H -0.01 0.12 0.17 -0.55 8.60 8.34 2jqoA5 GLU 26 HA -0.01 0.31 0.69 -0.75 4.29 4.53 2jqoA5 GLU 26 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 2jqoA5 GLU 26 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 2jqoA5 GLU 26 HG2 -0.00 0.14 -0.04 -0.04 2.34 2.40 2jqoA5 GLU 26 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 2jqoA5 ARG 27 H -0.01 -0.10 0.07 -0.55 8.46 7.86 2jqoA5 ARG 27 HA -0.02 0.29 1.12 -0.75 4.34 4.97 2jqoA5 ARG 27 HB2 -0.02 0.13 -0.04 -0.04 1.90 1.93 2jqoA5 ARG 27 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.69 2jqoA5 ARG 27 HG2 -0.01 -0.17 0.09 -0.04 1.67 1.54 2jqoA5 ARG 27 HG3 -0.01 0.01 -0.16 -0.04 1.67 1.47 2jqoA5 ARG 27 HD2 -0.01 0.07 -0.10 -0.04 3.22 3.14 2jqoA5 ARG 27 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 2jqoA5 ALA 28 H -0.03 0.71 0.30 -0.55 8.40 8.83 2jqoA5 ALA 28 HA -0.03 0.07 1.03 -0.75 4.34 4.66 2jqoA5 ALA 28 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 2jqoA5 ILE 29 H -0.03 0.69 0.26 -0.55 8.25 8.62 2jqoA5 ILE 29 HA -0.04 0.21 1.02 -0.75 4.18 4.62 2jqoA5 ILE 29 HB -0.02 -0.03 0.09 -0.04 1.89 1.90 2jqoA5 ILE 29 HG12 -0.02 0.05 -0.18 -0.04 1.49 1.30 2jqoA5 ILE 29 HG13 -0.02 -0.08 -0.34 -0.04 1.21 0.73 2jqoA5 ILE 29 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2jqoA5 ILE 29 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.70 2jqoA5 LEU 30 H -0.06 0.75 0.38 -0.55 8.37 8.90 2jqoA5 LEU 30 HA -0.05 0.22 1.08 -0.75 4.35 4.84 2jqoA5 LEU 30 HB2 -0.07 0.01 0.01 -0.04 1.64 1.55 2jqoA5 LEU 30 HB3 -0.07 -0.01 -0.10 -0.04 1.64 1.41 2jqoA5 LEU 30 HG -0.05 -0.03 -0.29 -0.04 1.64 1.23 2jqoA5 LEU 30 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.64 2jqoA5 LEU 30 HD23 -0.03 0.03 -0.27 -0.04 0.89 0.57 2jqoA5 ILE 31 H -0.07 0.44 0.36 -0.55 8.25 8.43 2jqoA5 ILE 31 HA -0.20 0.28 1.14 -0.75 4.18 4.65 2jqoA5 ILE 31 HB -0.03 -0.02 0.25 -0.04 1.89 2.04 2jqoA5 ILE 31 HG12 -0.64 0.04 -0.08 -0.04 1.49 0.76 2jqoA5 ILE 31 HG13 -0.26 -0.04 -0.10 -0.04 1.21 0.77 2jqoA5 ILE 31 HG23 -0.45 -0.03 -0.02 -0.04 0.93 0.39 2jqoA5 ILE 31 HD13 -0.71 0.01 -0.01 -0.04 0.88 0.13 2jqoA5 THR 32 H -0.11 0.55 0.28 -0.55 8.28 8.45 2jqoA5 THR 32 HA -0.28 0.12 0.75 -0.75 4.39 4.23 2jqoA5 THR 32 HB -0.09 0.03 0.23 -0.04 4.32 4.45 2jqoA5 THR 32 HG23 -0.08 0.00 -0.14 -0.04 1.22 0.96 2jqoA5 ASP 33 H -0.04 0.15 -0.26 -0.55 8.40 7.70 2jqoA5 ASP 33 HA 0.05 0.11 0.53 -0.75 4.63 4.56 2jqoA5 ASP 33 HB2 0.01 0.18 -0.26 -0.04 2.71 2.60 2jqoA5 ASP 33 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 2jqoA5 THR 34 H 0.12 0.18 0.13 -0.55 8.28 8.17 2jqoA5 THR 34 HA 0.12 0.06 0.26 -0.75 4.39 4.08 2jqoA5 THR 34 HB 0.25 0.17 0.12 -0.04 4.32 4.82 2jqoA5 THR 34 HG23 0.24 0.01 0.03 -0.04 1.22 1.46 2jqoA5 LYS 35 H 0.17 -0.02 -0.19 -0.55 8.42 7.83 2jqoA5 LYS 35 HA 0.09 -0.01 0.23 -0.75 4.32 3.88 2jqoA5 LYS 35 HB2 0.05 -0.09 -0.13 -0.04 1.87 1.65 2jqoA5 LYS 35 HB3 0.03 0.21 -0.15 -0.04 1.79 1.84 2jqoA5 LYS 35 HG2 0.01 0.06 0.15 -0.04 1.46 1.63 2jqoA5 LYS 35 HG3 0.03 -0.04 0.03 -0.04 1.46 1.45 2jqoA5 LYS 35 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2jqoA5 LYS 35 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 2jqoA5 LYS 35 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2jqoA5 LYS 35 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2jqoA5 ALA 36 H -0.11 -0.04 -0.41 -0.55 8.40 7.30 2jqoA5 ALA 36 HA -1.38 -0.01 0.27 -0.75 4.34 2.47 2jqoA5 ALA 36 HB3 -0.30 0.05 0.02 -0.04 1.41 1.15 2jqoA5 PRO 37 HA -0.13 -0.03 0.36 -0.51 4.44 4.13 2jqoA5 PRO 37 HB2 -1.05 0.07 -0.03 -0.04 2.28 1.23 2jqoA5 PRO 37 HB3 -0.47 -0.01 0.01 -0.04 2.02 1.51 2jqoA5 PRO 37 HG2 -0.25 0.04 0.01 -0.04 2.03 1.78 2jqoA5 PRO 37 HG3 -0.25 0.02 0.06 -0.04 2.03 1.82 2jqoA5 PRO 37 HD2 -0.35 0.13 0.13 -0.04 3.68 3.54 2jqoA5 PRO 37 HD3 -0.72 0.07 0.15 -0.04 3.65 3.10 2jqoA5 GLY 38 H -0.06 -0.00 0.15 -0.55 8.43 7.97 2jqoA5 GLY 38 HA2 0.04 0.31 0.69 -0.51 4.01 4.54 2jqoA5 GLY 38 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 2jqoA5 LYS 39 H 0.05 0.19 0.15 -0.55 8.42 8.26 2jqoA5 LYS 39 HA 0.14 0.16 0.31 -0.75 4.32 4.17 2jqoA5 LYS 39 HB2 0.05 0.07 0.15 -0.04 1.87 2.09 2jqoA5 LYS 39 HB3 0.04 -0.08 0.19 -0.04 1.79 1.89 2jqoA5 LYS 39 HG2 0.04 0.00 -0.26 -0.04 1.46 1.21 2jqoA5 LYS 39 HG3 0.05 0.05 -0.01 -0.04 1.46 1.51 2jqoA5 LYS 39 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 2jqoA5 LYS 39 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2jqoA5 LYS 39 HE2 0.02 0.02 -0.03 -0.04 2.99 2.97 2jqoA5 LYS 39 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2jqoA5 GLU 40 H 0.03 0.10 -0.03 -0.55 8.60 8.16 2jqoA5 GLU 40 HA 0.04 0.14 0.33 -0.75 4.29 4.05 2jqoA5 GLU 40 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 2jqoA5 GLU 40 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 2jqoA5 GLU 40 HG2 0.00 0.03 0.00 -0.04 2.34 2.34 2jqoA5 GLU 40 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2jqoA5 ASP 41 H -0.00 0.06 -0.54 -0.55 8.40 7.37 2jqoA5 ASP 41 HA 0.04 0.06 0.33 -0.75 4.63 4.31 2jqoA5 ASP 41 HB2 -0.23 0.15 0.03 -0.04 2.71 2.62 2jqoA5 ASP 41 HB3 -0.06 0.06 0.05 -0.04 2.70 2.70 2jqoA5 TYR 42 H 0.02 0.42 -0.29 -0.55 8.29 7.89 2jqoA5 TYR 42 HA 0.02 0.12 0.64 -0.75 4.56 4.58 2jqoA5 TYR 42 HB2 0.01 0.11 0.06 -0.04 3.06 3.20 2jqoA5 TYR 42 HB3 0.01 -0.03 0.12 -0.04 2.98 3.04 2jqoA5 TYR 42 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 2jqoA5 TYR 42 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 2jqoA5 ASN 43 H 0.07 0.20 -0.67 -0.55 8.53 7.58 2jqoA5 ASN 43 HA 0.07 0.17 0.84 -0.75 4.76 5.08 2jqoA5 ASN 43 HB2 0.05 0.01 0.10 -0.04 2.88 2.99 2jqoA5 ASN 43 HB3 0.04 -0.07 0.08 -0.04 2.79 2.80 2jqoA5 ASN 43 HD21 0.04 -0.11 -0.13 -0.04 7.03 6.79 2jqoA5 ASN 43 HD22 0.05 -0.04 -0.11 -0.04 7.74 7.60 2jqoA5 LEU 44 H 0.05 0.14 -0.13 -0.55 8.37 7.88 2jqoA5 LEU 44 HA 0.03 0.00 0.55 -0.75 4.35 4.17 2jqoA5 LEU 44 HB2 0.06 0.11 0.07 -0.04 1.64 1.84 2jqoA5 LEU 44 HB3 0.04 -0.12 -0.07 -0.04 1.64 1.46 2jqoA5 LEU 44 HG 0.03 0.37 -0.06 -0.04 1.64 1.94 2jqoA5 LEU 44 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2jqoA5 LEU 44 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2jqoA5 SER 45 H 0.02 0.03 0.14 -0.55 8.46 8.12 2jqoA5 SER 45 HA 0.03 0.31 0.73 -0.75 4.49 4.80 2jqoA5 SER 45 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 2jqoA5 SER 45 HB3 0.02 -0.09 0.18 -0.04 3.93 3.99 2jqoA5 GLU 46 H 0.02 0.20 0.13 -0.55 8.60 8.41 2jqoA5 GLU 46 HA 0.02 0.15 0.27 -0.75 4.29 3.98 2jqoA5 GLU 46 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 2jqoA5 GLU 46 HB3 0.01 -0.08 0.17 -0.04 1.99 2.05 2jqoA5 GLU 46 HG2 0.01 0.01 -0.25 -0.04 2.34 2.07 2jqoA5 GLU 46 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 2jqoA5 GLY 47 H 0.01 0.13 -0.01 -0.55 8.43 8.01 2jqoA5 GLY 47 HA2 0.01 0.14 0.31 -0.51 4.01 3.96 2jqoA5 GLY 47 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 2jqoA5 GLN 48 H 0.02 0.01 -0.49 -0.55 8.47 7.47 2jqoA5 GLN 48 HA 0.01 0.12 0.43 -0.75 4.36 4.16 2jqoA5 GLN 48 HB2 0.02 0.01 0.08 -0.04 2.15 2.23 2jqoA5 GLN 48 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 2jqoA5 GLN 48 HG2 0.00 0.07 -0.01 -0.04 2.40 2.43 2jqoA5 GLN 48 HG3 0.01 -0.10 -0.00 -0.04 2.39 2.26 2jqoA5 GLN 48 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2jqoA5 GLN 48 HE22 0.01 0.06 0.02 -0.04 7.69 7.73 2jqoA5 LEU 49 H 0.05 0.62 -0.17 -0.55 8.37 8.32 2jqoA5 LEU 49 HA 0.18 0.01 0.46 -0.75 4.35 4.25 2jqoA5 LEU 49 HB2 0.07 0.18 -0.01 -0.04 1.64 1.84 2jqoA5 LEU 49 HB3 0.07 0.07 0.05 -0.04 1.64 1.80 2jqoA5 LEU 49 HG 0.17 -0.07 -0.09 -0.04 1.64 1.61 2jqoA5 LEU 49 HD13 0.16 0.01 0.02 -0.04 0.93 1.09 2jqoA5 LEU 49 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 2jqoA5 MET 50 H 0.06 0.57 -0.16 -0.55 8.47 8.39 2jqoA5 MET 50 HA 0.09 0.05 0.27 -0.75 4.52 4.17 2jqoA5 MET 50 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 2jqoA5 MET 50 HB3 0.03 0.04 -0.01 -0.04 2.03 2.04 2jqoA5 MET 50 HG2 0.03 0.00 -0.06 -0.04 2.63 2.56 2jqoA5 MET 50 HG3 0.03 0.10 -0.03 -0.04 2.56 2.62 2jqoA5 MET 50 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 2jqoA5 ASN 51 H 0.03 0.14 -0.71 -0.55 8.53 7.43 2jqoA5 ASN 51 HA -0.01 0.08 0.47 -0.75 4.76 4.55 2jqoA5 ASN 51 HB2 -0.01 0.05 0.11 -0.04 2.88 2.99 2jqoA5 ASN 51 HB3 -0.02 0.12 0.19 -0.04 2.79 3.04 2jqoA5 ASN 51 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 2jqoA5 ASN 51 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 2jqoA5 LYS 52 H -0.06 0.40 -0.10 -0.55 8.42 8.11 2jqoA5 LYS 52 HA -0.19 0.09 0.57 -0.75 4.32 4.04 2jqoA5 LYS 52 HB2 -0.23 -0.01 0.09 -0.04 1.87 1.68 2jqoA5 LYS 52 HB3 -0.48 0.06 0.16 -0.04 1.79 1.48 2jqoA5 LYS 52 HG2 -1.12 -0.01 -0.24 -0.04 1.46 0.05 2jqoA5 LYS 52 HG3 -0.38 -0.01 0.03 -0.04 1.46 1.06 2jqoA5 LYS 52 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.34 2jqoA5 LYS 52 HD3 -0.63 0.00 -0.03 -0.04 1.68 0.98 2jqoA5 LYS 52 HE2 -0.56 0.01 -0.05 -0.04 2.99 2.34 2jqoA5 LYS 52 HE3 -0.25 0.01 -0.02 -0.04 2.99 2.69 2jqoA5 PHE 53 H 0.02 0.62 -0.09 -0.55 8.34 8.34 2jqoA5 PHE 53 HA -0.01 0.12 0.58 -0.75 4.62 4.57 2jqoA5 PHE 53 HB2 -0.01 0.17 0.07 -0.04 3.15 3.33 2jqoA5 PHE 53 HB3 -0.01 -0.19 -0.03 -0.04 3.06 2.79 2jqoA5 PHE 53 HD2 -0.01 0.11 -0.01 -0.04 7.28 7.33 2jqoA5 PHE 53 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.27 2jqoA5 PHE 53 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.15 2jqoA5 LYS 54 H 0.00 0.37 -0.72 -0.55 8.42 7.52 2jqoA5 LYS 54 HA 0.03 0.26 0.29 -0.75 4.32 4.15 2jqoA5 LYS 54 HB2 0.00 -0.10 0.03 -0.04 1.87 1.76 2jqoA5 LYS 54 HB3 0.00 0.00 -0.00 -0.04 1.79 1.75 2jqoA5 LYS 54 HG2 -0.00 0.05 0.11 -0.04 1.46 1.57 2jqoA5 LYS 54 HG3 -0.02 0.20 -0.04 -0.04 1.46 1.56 2jqoA5 LYS 54 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.60 2jqoA5 LYS 54 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2jqoA5 LYS 54 HE2 -0.03 0.21 0.13 -0.04 2.99 3.26 2jqoA5 LYS 54 HE3 -0.02 -0.10 0.04 -0.04 2.99 2.88 2jqoA5 ASN 55 H 0.05 0.05 -0.37 -0.55 8.53 7.71 2jqoA5 ASN 55 HA 0.02 0.22 0.93 -0.75 4.76 5.18 2jqoA5 ASN 55 HB2 0.02 -0.02 -0.00 -0.04 2.88 2.84 2jqoA5 ASN 55 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 2jqoA5 ASN 55 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 2jqoA5 ASN 55 HD22 0.00 0.05 -0.11 -0.04 7.74 7.65 2jqoA5 ASN 56 H 0.11 0.40 -0.20 -0.55 8.53 8.30 2jqoA5 ASN 56 HA 0.04 0.22 0.88 -0.75 4.76 5.14 2jqoA5 ASN 56 HB2 0.36 -0.00 0.01 -0.04 2.88 3.20 2jqoA5 ASN 56 HB3 0.15 -0.11 0.06 -0.04 2.79 2.84 2jqoA5 ASN 56 HD21 0.22 0.02 -0.08 -0.04 7.03 7.15 2jqoA5 ASN 56 HD22 0.08 0.02 -0.07 -0.04 7.74 7.73 2jqoA5 ILE 57 H 0.07 0.36 0.08 -0.55 8.25 8.21 2jqoA5 ILE 57 HA -0.09 0.16 1.01 -0.75 4.18 4.51 2jqoA5 ILE 57 HB 0.09 -0.05 0.00 -0.04 1.89 1.89 2jqoA5 ILE 57 HG12 -0.03 -0.01 -0.27 -0.04 1.49 1.14 2jqoA5 ILE 57 HG13 -0.09 0.02 -0.11 -0.04 1.21 0.99 2jqoA5 ILE 57 HG23 0.05 0.06 -0.02 -0.04 0.93 0.98 2jqoA5 ILE 57 HD13 0.03 -0.02 -0.23 -0.04 0.88 0.61 2jqoA5 VAL 58 H -0.07 0.75 0.36 -0.55 8.24 8.72 2jqoA5 VAL 58 HA -0.05 0.35 0.99 -0.75 4.13 4.66 2jqoA5 VAL 58 HB -0.07 -0.07 0.03 -0.04 2.12 1.97 2jqoA5 VAL 58 HG13 -0.11 -0.00 -0.29 -0.04 0.97 0.52 2jqoA5 VAL 58 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 2jqoA5 ILE 59 H -0.05 0.55 0.16 -0.55 8.25 8.36 2jqoA5 ILE 59 HA -0.04 0.28 1.07 -0.75 4.18 4.74 2jqoA5 ILE 59 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 2jqoA5 ILE 59 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 2jqoA5 ILE 59 HG13 -0.03 0.04 -0.17 -0.04 1.21 1.01 2jqoA5 ILE 59 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2jqoA5 ILE 59 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 2jqoA5 VAL 60 H -0.04 0.57 0.29 -0.55 8.24 8.51 2jqoA5 VAL 60 HA -0.05 0.13 0.81 -0.75 4.13 4.26 2jqoA5 VAL 60 HB -0.00 0.02 -0.01 -0.04 2.12 2.09 2jqoA5 VAL 60 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2jqoA5 VAL 60 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.84 2jqoA5 GLY 61 H -0.01 0.77 0.45 -0.55 8.43 9.09 2jqoA5 GLY 61 HA2 -0.01 0.16 0.97 -0.51 4.01 4.61 2jqoA5 GLY 61 HA3 -0.00 -0.01 0.46 -0.51 4.01 3.95 2jqoA5 LEU 62 H -0.02 0.78 0.39 -0.55 8.37 8.98 2jqoA5 LEU 62 HA -0.02 0.11 0.63 -0.75 4.35 4.32 2jqoA5 LEU 62 HB2 -0.03 0.13 0.06 -0.04 1.64 1.76 2jqoA5 LEU 62 HB3 -0.06 0.02 0.14 -0.04 1.64 1.71 2jqoA5 LEU 62 HG -0.06 -0.02 -0.18 -0.04 1.64 1.34 2jqoA5 LEU 62 HD13 -0.09 0.00 -0.19 -0.04 0.93 0.62 2jqoA5 LEU 62 HD23 -0.16 -0.01 -0.19 -0.04 0.89 0.50 2jqoA5 SER 63 H 0.01 0.08 -0.62 -0.55 8.46 7.38 2jqoA5 SER 63 HA 0.01 0.08 0.26 -0.75 4.49 4.08 2jqoA5 SER 63 HB2 0.02 0.02 0.01 -0.04 3.95 3.97 2jqoA5 SER 63 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2jqoA5 GLU 64 H 0.04 0.16 -0.28 -0.55 8.60 7.97 2jqoA5 GLU 64 HA 0.03 0.09 0.45 -0.75 4.29 4.11 2jqoA5 GLU 64 HB2 0.07 0.13 0.12 -0.04 2.09 2.37 2jqoA5 GLU 64 HB3 0.05 -0.01 0.18 -0.04 1.99 2.18 2jqoA5 GLU 64 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 2jqoA5 GLU 64 HG3 0.06 -0.04 0.03 -0.04 2.34 2.34 2jqoA5 ILE 65 H 0.03 0.45 -0.60 -0.55 8.25 7.58 2jqoA5 ILE 65 HA 0.08 0.10 0.91 -0.75 4.18 4.52 2jqoA5 ILE 65 HB -0.00 0.05 0.08 -0.04 1.89 1.98 2jqoA5 ILE 65 HG12 0.10 -0.06 -0.31 -0.04 1.49 1.18 2jqoA5 ILE 65 HG13 0.09 -0.05 -0.17 -0.04 1.21 1.03 2jqoA5 ILE 65 HG23 0.10 -0.04 -0.22 -0.04 0.93 0.73 2jqoA5 ILE 65 HD13 0.25 0.07 -0.16 -0.04 0.88 0.99 2jqoA5 ASP 66 H 0.04 0.18 0.04 -0.55 8.40 8.11 2jqoA5 ASP 66 HA 0.02 0.13 0.32 -0.75 4.63 4.35 2jqoA5 ASP 66 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 2jqoA5 ASP 66 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 2jqoA5 ASN 67 H 0.04 0.09 -0.10 -0.55 8.53 8.01 2jqoA5 ASN 67 HA 0.02 0.20 0.94 -0.75 4.76 5.17 2jqoA5 ASN 67 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 2jqoA5 ASN 67 HB3 0.03 -0.08 0.05 -0.04 2.79 2.75 2jqoA5 ASN 67 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2jqoA5 ASN 67 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2jqoA5 THR 68 H 0.01 0.33 0.05 -0.55 8.28 8.13 2jqoA5 THR 68 HA 0.01 0.15 0.75 -0.75 4.39 4.55 2jqoA5 THR 68 HB -0.04 -0.03 0.12 -0.04 4.32 4.34 2jqoA5 THR 68 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.07 2jqoA5 ASP 69 H 0.02 0.04 -0.49 -0.55 8.40 7.43 2jqoA5 ASP 69 HA 0.01 0.14 0.20 -0.75 4.63 4.22 2jqoA5 ASP 69 HB2 0.02 -0.02 -0.00 -0.04 2.71 2.66 2jqoA5 ASP 69 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 2jqoA5 ASP 70 H 0.04 0.04 -0.34 -0.55 8.40 7.60 2jqoA5 ASP 70 HA 0.02 0.14 0.47 -0.75 4.63 4.51 2jqoA5 ASP 70 HB2 0.04 -0.02 0.01 -0.04 2.71 2.69 2jqoA5 ASP 70 HB3 0.08 -0.00 -0.05 -0.04 2.70 2.68 2jqoA5 LEU 71 H 0.03 0.14 -0.48 -0.55 8.37 7.51 2jqoA5 LEU 71 HA 0.04 -0.06 0.45 -0.75 4.35 4.02 2jqoA5 LEU 71 HB2 -0.02 0.27 0.12 -0.04 1.64 1.97 2jqoA5 LEU 71 HB3 -0.02 0.03 -0.08 -0.04 1.64 1.52 2jqoA5 LEU 71 HG 0.02 -0.07 -0.06 -0.04 1.64 1.48 2jqoA5 LEU 71 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.59 2jqoA5 LEU 71 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 2jqoA5 LYS 72 H 0.01 0.01 0.11 -0.55 8.42 7.99 2jqoA5 LYS 72 HA -0.01 0.23 0.67 -0.75 4.32 4.46 2jqoA5 LYS 72 HB2 -0.03 -0.04 -0.06 -0.04 1.87 1.70 2jqoA5 LYS 72 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.78 2jqoA5 LYS 72 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.30 2jqoA5 LYS 72 HG3 -0.02 0.17 -0.09 -0.04 1.46 1.49 2jqoA5 LYS 72 HD2 -0.08 -0.05 -0.04 -0.04 1.69 1.48 2jqoA5 LYS 72 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 2jqoA5 LYS 72 HE2 -0.10 -0.05 -0.01 -0.04 2.99 2.79 2jqoA5 LYS 72 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 2jqoA5 ARG 73 H -0.01 0.18 0.10 -0.55 8.46 8.18 2jqoA5 ARG 73 HA 0.03 0.20 0.94 -0.75 4.34 4.76 2jqoA5 ARG 73 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 2jqoA5 ARG 73 HB3 -0.00 -0.05 0.15 -0.04 1.80 1.86 2jqoA5 ARG 73 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.46 2jqoA5 ARG 73 HG3 0.09 0.09 0.17 -0.04 1.67 1.98 2jqoA5 ARG 73 HD2 0.05 0.07 0.10 -0.04 3.22 3.41 2jqoA5 ARG 73 HD3 0.02 -0.07 0.04 -0.04 3.22 3.16 2jqoA5 GLY 74 H 0.09 0.81 0.41 -0.55 8.43 9.19 2jqoA5 GLY 74 HA2 0.16 0.01 0.36 -0.51 4.01 4.04 2jqoA5 GLY 74 HA3 0.04 0.14 0.88 -0.51 4.01 4.56 2jqoA5 GLU 75 H 0.08 0.25 0.20 -0.55 8.60 8.60 2jqoA5 GLU 75 HA 0.12 0.24 0.89 -0.75 4.29 4.78 2jqoA5 GLU 75 HB2 0.05 -0.00 -0.03 -0.04 2.09 2.06 2jqoA5 GLU 75 HB3 0.06 -0.03 0.11 -0.04 1.99 2.08 2jqoA5 GLU 75 HG2 -0.02 0.09 -0.17 -0.04 2.34 2.20 2jqoA5 GLU 75 HG3 0.00 -0.03 -0.46 -0.04 2.34 1.81 2jqoA5 LYS 76 H 0.09 0.27 0.22 -0.55 8.42 8.45 2jqoA5 LYS 76 HA 0.10 0.24 1.06 -0.75 4.32 4.96 2jqoA5 LYS 76 HB2 0.08 0.00 0.15 -0.04 1.87 2.06 2jqoA5 LYS 76 HB3 0.07 0.03 0.01 -0.04 1.79 1.86 2jqoA5 LYS 76 HG2 0.36 0.08 -0.18 -0.04 1.46 1.68 2jqoA5 LYS 76 HG3 0.16 -0.03 -0.20 -0.04 1.46 1.35 2jqoA5 LYS 76 HD2 0.12 -0.03 -0.06 -0.04 1.69 1.68 2jqoA5 LYS 76 HD3 0.23 -0.00 -0.09 -0.04 1.68 1.79 2jqoA5 LYS 76 HE2 0.14 -0.00 -0.08 -0.04 2.99 3.01 2jqoA5 LYS 76 HE3 0.14 0.02 -0.10 -0.04 2.99 3.01 2jqoA5 ILE 77 H -0.02 0.75 0.37 -0.55 8.25 8.80 2jqoA5 ILE 77 HA 0.01 0.17 1.14 -0.75 4.18 4.74 2jqoA5 ILE 77 HB 0.10 -0.01 -0.17 -0.04 1.89 1.77 2jqoA5 ILE 77 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 2jqoA5 ILE 77 HG13 -0.05 -0.03 -0.09 -0.04 1.21 1.00 2jqoA5 ILE 77 HG23 0.10 -0.03 -0.26 -0.04 0.93 0.70 2jqoA5 ILE 77 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 2jqoA5 LYS 78 H -0.12 0.78 0.32 -0.55 8.42 8.85 2jqoA5 LYS 78 HA -0.29 0.27 1.10 -0.75 4.32 4.64 2jqoA5 LYS 78 HB2 -0.22 -0.01 0.01 -0.04 1.87 1.61 2jqoA5 LYS 78 HB3 -0.41 -0.04 0.19 -0.04 1.79 1.50 2jqoA5 LYS 78 HG2 -1.01 0.01 -0.25 -0.04 1.46 0.18 2jqoA5 LYS 78 HG3 -0.40 -0.00 -0.24 -0.04 1.46 0.78 2jqoA5 LYS 78 HD2 -0.19 0.01 -0.12 -0.04 1.69 1.36 2jqoA5 LYS 78 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.40 2jqoA5 LYS 78 HE2 -0.19 -0.01 -0.10 -0.04 2.99 2.65 2jqoA5 LYS 78 HE3 0.12 0.02 -0.07 -0.04 2.99 3.01 2jqoA5 VAL 79 H -0.31 0.78 0.31 -0.55 8.24 8.47 2jqoA5 VAL 79 HA -0.16 0.06 0.82 -0.75 4.13 4.10 2jqoA5 VAL 79 HB 0.07 0.02 -0.00 -0.04 2.12 2.17 2jqoA5 VAL 79 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 2jqoA5 VAL 79 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 2jqoA5 TRP 80 H 0.20 0.75 0.33 -0.55 7.97 8.71 2jqoA5 TRP 80 HA -0.34 0.54 0.94 -0.75 4.62 5.00 2jqoA5 TRP 80 HB2 -0.02 -0.08 0.11 -0.04 3.23 3.20 2jqoA5 TRP 80 HB3 -0.08 -0.05 -0.08 -0.04 3.23 2.99 2jqoA5 TRP 80 HD1 -0.14 0.04 -0.61 -0.04 7.22 6.47 2jqoA5 TRP 80 HE1 -0.07 0.02 -0.14 -0.04 10.20 9.98 2jqoA5 TRP 80 HE3 -0.00 -0.11 -0.53 -0.04 7.59 6.91 2jqoA5 TRP 80 HZ2 -0.04 0.01 -0.10 -0.04 7.44 7.26 2jqoA5 TRP 80 HZ3 -0.06 -0.04 -0.37 -0.04 7.13 6.62 2jqoA5 TRP 80 HH2 -0.05 -0.01 -0.09 -0.04 7.19 7.00 2jqoA5 PHE 81 H -0.73 0.63 0.23 -0.55 8.34 7.92 2jqoA5 PHE 81 HA 0.14 0.13 1.10 -0.75 4.62 5.23 2jqoA5 PHE 81 HB2 0.06 -0.04 -0.07 -0.04 3.15 3.06 2jqoA5 PHE 81 HB3 0.05 -0.03 -0.35 -0.04 3.06 2.69 2jqoA5 PHE 81 HD2 0.00 -0.04 -0.35 -0.04 7.28 6.84 2jqoA5 PHE 81 HE2 -0.04 -0.01 -0.18 -0.04 7.38 7.11 2jqoA5 PHE 81 HZ -0.04 0.02 -0.21 -0.04 7.32 7.05 2jqoA5 HIS 82 H 0.33 0.24 0.30 -0.55 8.41 8.73 2jqoA5 HIS 82 HA 0.16 0.20 0.92 -0.75 4.63 5.15 2jqoA5 HIS 82 HB2 0.09 -0.02 -0.05 -0.04 3.26 3.24 2jqoA5 HIS 82 HB3 0.08 0.02 0.05 -0.04 3.20 3.31 2jqoA5 HIS 82 HD2 0.05 -0.01 -0.04 -0.04 6.97 6.93 2jqoA5 HIS 82 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 2jqoA5 THR 83 H 0.22 0.05 0.25 -0.55 8.28 8.24 2jqoA5 THR 83 HA 0.09 0.25 1.02 -0.75 4.39 4.99 2jqoA5 THR 83 HB 0.07 -0.10 0.24 -0.04 4.32 4.49 2jqoA5 THR 83 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 2jqoA5 ARG 84 H 0.00 0.26 0.14 -0.55 8.46 8.31 2jqoA5 ARG 84 HA -0.17 0.22 1.10 -0.75 4.34 4.75 2jqoA5 ARG 84 HB2 -0.07 0.01 0.06 -0.04 1.90 1.85 2jqoA5 ARG 84 HB3 -0.15 0.02 -0.07 -0.04 1.80 1.56 2jqoA5 ARG 84 HG2 -0.70 0.01 -0.10 -0.04 1.67 0.84 2jqoA5 ARG 84 HG3 -0.23 -0.04 -0.24 -0.04 1.67 1.13 2jqoA5 ARG 84 HD2 -0.26 0.02 -0.12 -0.04 3.22 2.82 2jqoA5 ARG 84 HD3 -0.51 0.01 -0.15 -0.04 3.22 2.53 2jqoA5 LYS 85 H -0.09 0.88 0.31 -0.55 8.42 8.96 2jqoA5 LYS 85 HA -0.03 0.18 0.98 -0.75 4.32 4.70 2jqoA5 LYS 85 HB2 -0.03 -0.00 -0.09 -0.04 1.87 1.71 2jqoA5 LYS 85 HB3 -0.04 -0.06 0.18 -0.04 1.79 1.83 2jqoA5 LYS 85 HG2 -0.02 0.00 -0.17 -0.04 1.46 1.23 2jqoA5 LYS 85 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 2jqoA5 LYS 85 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 2jqoA5 LYS 85 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 2jqoA5 LYS 85 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2jqoA5 LYS 85 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2jqoA5 GLU 86 H -0.03 0.23 0.03 -0.55 8.60 8.29 2jqoA5 GLU 86 HA -0.04 0.01 0.53 -0.75 4.29 4.03 2jqoA5 GLU 86 HB2 -0.03 0.00 0.07 -0.04 2.09 2.10 2jqoA5 GLU 86 HB3 -0.02 0.04 0.21 -0.04 1.99 2.17 2jqoA5 GLU 86 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.20 2jqoA5 GLU 86 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.26 2jqoA5 SER 87 H -0.03 0.21 0.30 -0.55 8.46 8.39 2jqoA5 SER 87 HA -0.01 0.18 0.82 -0.75 4.49 4.72 2jqoA5 SER 87 HB2 -0.01 0.07 -0.08 -0.04 3.95 3.88 2jqoA5 SER 87 HB3 -0.02 -0.07 -0.03 -0.04 3.93 3.77 2jqoA5 ASN 88 H -0.02 -0.13 -0.31 -0.55 8.53 7.52 2jqoA5 ASN 88 HA -0.01 -0.02 0.38 -0.75 4.76 4.36 2jqoA5 ASN 88 HB2 -0.01 0.18 -0.01 -0.04 2.88 3.00 2jqoA5 ASN 88 HB3 -0.00 0.05 0.09 -0.04 2.79 2.89 2jqoA5 ASN 88 HD21 -0.00 0.08 0.05 -0.04 7.03 7.11 2jqoA5 ASN 88 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.66 2jqoA5 PRO 89 HA -0.00 0.17 0.46 -0.51 4.44 4.55 2jqoA5 PRO 89 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.20 2jqoA5 PRO 89 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 2jqoA5 PRO 89 HG2 -0.01 -0.07 0.04 -0.04 2.03 1.96 2jqoA5 PRO 89 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 2jqoA5 PRO 89 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2jqoA5 PRO 89 HD3 0.01 0.12 0.26 -0.04 3.65 4.00 2jqoA5 PRO 90 HA -0.04 -0.13 0.76 -0.51 4.44 4.52 2jqoA5 PRO 90 HB2 -0.10 0.08 -0.04 -0.04 2.28 2.18 2jqoA5 PRO 90 HB3 -0.05 -0.09 0.18 -0.04 2.02 2.01 2jqoA5 PRO 90 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 2jqoA5 PRO 90 HG3 -0.05 0.07 0.05 -0.04 2.03 2.06 2jqoA5 PRO 90 HD2 -0.03 0.45 0.27 -0.04 3.68 4.33 2jqoA5 PRO 90 HD3 -0.02 0.11 0.27 -0.04 3.65 3.97 2jqoA5 SER 91 H -0.07 0.49 0.44 -0.55 8.46 8.78 2jqoA5 SER 91 HA -0.08 0.27 1.04 -0.75 4.49 4.97 2jqoA5 SER 91 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 2jqoA5 SER 91 HB3 -0.04 -0.07 0.13 -0.04 3.93 3.90 2jqoA5 ALA 92 H -0.10 0.44 0.25 -0.55 8.40 8.44 2jqoA5 ALA 92 HA -0.15 0.27 0.95 -0.75 4.34 4.66 2jqoA5 ALA 92 HB3 -0.50 0.00 -0.13 -0.04 1.41 0.75 2jqoA5 THR 93 H -0.00 0.58 0.32 -0.55 8.28 8.63 2jqoA5 THR 93 HA 0.03 0.08 1.03 -0.75 4.39 4.79 2jqoA5 THR 93 HB 0.07 -0.08 0.26 -0.04 4.32 4.53 2jqoA5 THR 93 HG23 0.05 0.02 -0.00 -0.04 1.22 1.24 2jqoA5 ILE 94 H 0.08 0.45 0.33 -0.55 8.25 8.56 2jqoA5 ILE 94 HA 0.24 0.11 0.97 -0.75 4.18 4.75 2jqoA5 ILE 94 HB 0.20 0.12 -0.00 -0.04 1.89 2.17 2jqoA5 ILE 94 HG12 0.05 0.08 -0.01 -0.04 1.49 1.56 2jqoA5 ILE 94 HG13 0.09 -0.01 -0.22 -0.04 1.21 1.03 2jqoA5 ILE 94 HG23 0.25 -0.01 -0.28 -0.04 0.93 0.85 2jqoA5 ILE 94 HD13 0.00 -0.00 -0.20 -0.04 0.88 0.64 2jqoA5 GLN 95 H 0.20 0.48 0.40 -0.55 8.47 9.00 2jqoA5 GLN 95 HA 0.11 0.16 0.93 -0.75 4.36 4.80 2jqoA5 GLN 95 HB2 0.11 0.01 0.10 -0.04 2.15 2.33 2jqoA5 GLN 95 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2jqoA5 GLN 95 HG2 0.06 0.03 -0.02 -0.04 2.40 2.42 2jqoA5 GLN 95 HG3 0.10 -0.06 -0.22 -0.04 2.39 2.18 2jqoA5 GLN 95 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2jqoA5 GLN 95 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 2jqoA5 LYS 96 H 0.26 0.24 0.32 -0.55 8.42 8.69 2jqoA5 LYS 96 HA 0.23 0.22 0.84 -0.75 4.32 4.86 2jqoA5 LYS 96 HB2 0.25 -0.04 0.04 -0.04 1.87 2.07 2jqoA5 LYS 96 HB3 0.15 0.04 0.03 -0.04 1.79 1.97 2jqoA5 LYS 96 HG2 0.01 0.10 -0.04 -0.04 1.46 1.49 2jqoA5 LYS 96 HG3 0.05 -0.10 -0.43 -0.04 1.46 0.94 2jqoA5 LYS 96 HD2 -0.21 -0.04 -0.07 -0.04 1.69 1.33 2jqoA5 LYS 96 HD3 -0.26 0.02 -0.04 -0.04 1.68 1.36 2jqoA5 LYS 96 HE2 -0.15 0.00 -0.04 -0.04 2.99 2.76 2jqoA5 LYS 96 HE3 -0.08 0.03 -0.03 -0.04 2.99 2.87 2jqoA5 TYR 97 H 0.18 0.31 0.16 -0.55 8.29 8.39 2jqoA5 TYR 97 HA 0.08 0.16 0.65 -0.75 4.56 4.70 2jqoA5 TYR 97 HB2 -0.01 -0.01 -0.15 -0.04 3.06 2.85 2jqoA5 TYR 97 HB3 0.07 0.03 -0.27 -0.04 2.98 2.76 2jqoA5 TYR 97 HD2 0.05 -0.03 -0.31 -0.04 7.15 6.81 2jqoA5 TYR 97 HE2 0.03 0.02 -0.11 -0.04 6.85 6.75 2jqoA5 GLU 98 H -0.10 0.75 0.20 -0.55 8.60 8.90 2jqoA5 GLU 98 HA -0.00 0.17 0.98 -0.75 4.29 4.69 2jqoA5 GLU 98 HB2 0.46 0.02 -0.02 -0.04 2.09 2.51 2jqoA5 GLU 98 HB3 -0.07 -0.04 0.18 -0.04 1.99 2.02 2jqoA5 GLU 98 HG2 0.04 0.04 -0.31 -0.04 2.34 2.07 2jqoA5 GLU 98 HG3 0.11 0.03 -0.00 -0.04 2.34 2.43 2jqoA5 LEU 99 H -0.04 0.21 0.09 -0.55 8.37 8.08 2jqoA5 LEU 99 HA 0.08 0.07 0.69 -0.75 4.35 4.43 2jqoA5 LEU 99 HB2 0.07 -0.01 0.06 -0.04 1.64 1.72 2jqoA5 LEU 99 HB3 0.02 0.02 0.11 -0.04 1.64 1.74 2jqoA5 LEU 99 HG 0.10 -0.04 -0.05 -0.04 1.64 1.61 2jqoA5 LEU 99 HD13 0.06 0.00 -0.08 -0.04 0.93 0.88 2jqoA5 LEU 99 HD23 0.03 0.03 -0.19 -0.04 0.89 0.71 2jqoA5 LEU 100 H 0.02 0.58 0.46 -0.55 8.37 8.88 2jqoA5 LEU 100 HA -0.00 0.04 0.42 -0.75 4.35 4.05 2jqoA5 LEU 100 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 2jqoA5 LEU 100 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.53 2jqoA5 LEU 100 HG -0.03 -0.00 -0.06 -0.04 1.64 1.51 2jqoA5 LEU 100 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2jqoA5 LEU 100 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 2jqoA5 LEU 101 H -0.01 0.22 0.15 -0.55 8.37 8.18 2jqoA5 LEU 101 HA 0.05 0.07 0.62 -0.75 4.35 4.34 2jqoA5 LEU 101 HB2 0.00 0.06 0.07 -0.04 1.64 1.73 2jqoA5 LEU 101 HB3 -0.04 -0.02 0.17 -0.04 1.64 1.72 2jqoA5 LEU 101 HG 0.07 0.02 -0.28 -0.04 1.64 1.41 2jqoA5 LEU 101 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2jqoA5 LEU 101 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 2jqoA5 GLU 102 H 0.10 0.39 0.11 -0.55 8.60 8.67 2jqoA5 GLU 102 HA -0.02 0.16 0.65 -0.75 4.29 4.33 2jqoA5 GLU 102 HB2 0.03 0.01 -0.03 -0.04 2.09 2.06 2jqoA5 GLU 102 HB3 0.05 0.00 0.00 -0.04 1.99 2.01 2jqoA5 GLU 102 HG2 0.09 -0.01 -0.02 -0.04 2.34 2.36 2jqoA5 GLU 102 HG3 0.08 0.17 0.01 -0.04 2.34 2.56 2jqoA5 HIS 103 H 0.29 0.06 -0.06 -0.55 8.41 8.16 2jqoA5 HIS 103 HA 0.18 0.09 0.71 -0.75 4.63 4.85 2jqoA5 HIS 103 HB2 0.14 -0.00 0.11 -0.04 3.26 3.47 2jqoA5 HIS 103 HB3 0.37 0.03 -0.01 -0.04 3.20 3.55 2jqoA5 HIS 103 HD2 0.13 -0.00 -0.00 -0.04 6.97 7.05 2jqoA5 HIS 103 HE1 0.04 0.15 0.05 -0.04 7.75 7.95 2jqoA5 HIS 104 H 0.30 0.27 0.05 -0.55 8.41 8.49 2jqoA5 HIS 104 HA 0.11 0.12 -0.01 -0.75 4.63 4.10 2jqoA5 HIS 104 HB2 0.06 -0.01 0.13 -0.04 3.26 3.40 2jqoA5 HIS 104 HB3 0.08 -0.02 -0.03 -0.04 3.20 3.18 2jqoA5 HIS 104 HD2 0.05 -0.04 0.01 -0.04 6.97 6.95 2jqoA5 HIS 104 HE1 0.02 -0.02 0.04 -0.04 7.75 7.74 2jqoA5 HIS 105 H 0.20 0.09 -0.24 -0.55 8.41 7.92 2jqoA5 HIS 105 HA 0.02 0.07 0.35 -0.75 4.63 4.32 2jqoA5 HIS 105 HB2 -0.02 -0.03 0.08 -0.04 3.26 3.25 2jqoA5 HIS 105 HB3 -0.15 0.02 0.16 -0.04 3.20 3.19 2jqoA5 HIS 105 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.89 2jqoA5 HIS 105 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.62 2jqoA5 HIS 106 H 0.08 0.65 0.03 -0.55 8.41 8.63 2jqoA5 HIS 106 HA -0.03 0.15 0.53 -0.75 4.63 4.53 2jqoA5 HIS 106 HB2 0.05 0.07 -0.04 -0.04 3.26 3.30 2jqoA5 HIS 106 HB3 0.03 -0.04 0.15 -0.04 3.20 3.30 2jqoA5 HIS 106 HD2 0.03 -0.03 0.05 -0.04 6.97 6.98 2jqoA5 HIS 106 HE1 0.11 -0.08 -0.09 -0.04 7.75 7.64 2jqoA5 HIS 107 H 0.05 0.06 0.18 -0.55 8.41 8.16 2jqoA5 HIS 107 HA 0.02 0.23 0.96 -0.75 4.63 5.09 2jqoA5 HIS 107 HB2 0.02 0.06 0.03 -0.04 3.26 3.34 2jqoA5 HIS 107 HB3 0.02 -0.05 0.24 -0.04 3.20 3.38 2jqoA5 HIS 107 HD2 0.07 -0.08 0.00 -0.04 6.97 6.92 2jqoA5 HIS 107 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2jqoA5 HIS 108 H 0.14 0.13 0.09 -0.55 8.41 8.23 2jqoA5 HIS 108 HA -0.17 0.11 0.14 -0.75 4.63 3.95 2jqoA5 HIS 108 HB2 -0.31 0.31 0.05 -0.04 3.26 3.27 2jqoA5 HIS 108 HB3 -0.27 -0.03 -0.08 -0.04 3.20 2.77 2jqoA5 HIS 108 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 2jqoA5 HIS 108 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68