============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 27 1.040 6.650 -16.137 5.438 -99.200 -91.000 TRP6 27 1.020 8.102 -17.040 7.047 -99.200 -91.000 TYR 30 0.840 -0.966 -17.113 9.012 -99.200 -91.000 HIS 31 0.900 1.667 -11.145 10.432 -99.200 -91.000 PHE 34 1.000 -1.309 -0.951 8.716 -99.200 -91.000 PHE 40 1.000 -0.411 -2.569 13.851 -99.200 -91.000 PHE 41 1.000 -2.123 -7.379 13.614 -99.200 -91.000 PHE 50 1.000 1.553 8.200 16.109 -99.200 -91.000 PHE 58 1.000 -11.475 4.017 8.718 -99.200 -91.000 HIS 60 0.900 -7.128 -3.250 10.650 -99.200 -91.000 HIS 64 0.900 -10.799 -8.665 9.425 -99.200 -91.000 HIS 70 0.900 -9.768 5.207 0.158 -99.200 -91.000 TYR 75 0.840 3.699 18.940 -4.129 -99.200 -91.000 PHE 92 1.000 -14.339 -20.994 -8.323 -99.200 -91.000 TYR 93 0.840 -11.203 -13.686 -9.691 -99.200 -91.000 PHE 96 1.000 -9.556 -12.817 -19.413 -99.200 -91.000 PHE 105 1.000 -8.222 5.288 -13.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqhA4 MET 1 HA -0.02 -0.06 0.10 -0.75 4.52 3.78 2fqhA4 MET 1 HB3 0.03 -0.01 0.01 -0.04 2.03 2.02 2fqhA4 MET 1 HG3 0.08 0.01 0.02 -0.04 2.56 2.63 2fqhA4 MET 1 HE3 0.05 -0.00 -0.03 -0.04 2.10 2.07 2fqhA4 MET 1 HB2 0.04 0.01 0.11 -0.04 2.15 2.27 2fqhA4 MET 1 HG2 0.13 -0.02 0.02 -0.04 2.63 2.72 2fqhA4 SER 2 H -0.19 0.14 -0.06 -0.55 8.46 7.80 2fqhA4 SER 2 HA -0.03 0.23 0.85 -0.75 4.49 4.79 2fqhA4 SER 2 HB3 -0.02 -0.21 0.07 -0.04 3.93 3.73 2fqhA4 SER 2 HB2 -0.06 -0.06 0.13 -0.04 3.95 3.92 2fqhA4 GLU 3 H -0.02 0.29 0.03 -0.55 8.60 8.35 2fqhA4 GLU 3 HA -0.04 0.17 0.87 -0.75 4.29 4.53 2fqhA4 GLU 3 HB3 -0.05 0.02 -0.23 -0.04 1.99 1.69 2fqhA4 GLU 3 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.17 2fqhA4 GLU 3 HB2 -0.01 0.01 -0.13 -0.04 2.09 1.91 2fqhA4 GLU 3 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2fqhA4 VAL 4 H -0.00 0.43 0.26 -0.55 8.24 8.37 2fqhA4 VAL 4 HA 0.02 0.05 1.14 -0.75 4.13 4.58 2fqhA4 VAL 4 HB 0.02 0.08 0.00 -0.04 2.12 2.17 2fqhA4 VAL 4 HG13 0.01 -0.04 0.20 -0.04 0.97 1.10 2fqhA4 VAL 4 HG23 0.04 -0.03 -0.06 -0.04 0.95 0.85 2fqhA4 ASN 5 H 0.02 0.72 0.33 -0.55 8.53 9.06 2fqhA4 ASN 5 HA 0.03 0.19 1.11 -0.75 4.76 5.34 2fqhA4 ASN 5 HB3 0.03 -0.00 -0.00 -0.04 2.79 2.78 2fqhA4 ASN 5 HD21 0.02 -0.00 -0.07 -0.04 7.03 6.93 2fqhA4 ASN 5 HD22 0.01 0.03 -0.22 -0.04 7.74 7.52 2fqhA4 ASN 5 HB2 0.03 -0.05 0.12 -0.04 2.88 2.93 2fqhA4 ILE 6 H 0.03 0.33 0.24 -0.55 8.25 8.31 2fqhA4 ILE 6 HA 0.02 0.19 1.01 -0.75 4.18 4.65 2fqhA4 ILE 6 HB 0.05 -0.07 0.02 -0.04 1.89 1.85 2fqhA4 ILE 6 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 2fqhA4 ILE 6 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.63 2fqhA4 ILE 6 HD13 0.04 0.02 -0.20 -0.04 0.88 0.69 2fqhA4 ILE 6 HG12 0.05 0.01 -0.17 -0.04 1.49 1.34 2fqhA4 VAL 7 H 0.01 0.46 0.16 -0.55 8.24 8.31 2fqhA4 VAL 7 HA -0.02 0.15 0.80 -0.75 4.13 4.31 2fqhA4 VAL 7 HB -0.01 -0.02 -0.26 -0.04 2.12 1.80 2fqhA4 VAL 7 HG13 -0.00 0.06 0.05 -0.04 0.97 1.04 2fqhA4 VAL 7 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 2fqhA4 VAL 8 H -0.02 0.31 0.09 -0.55 8.24 8.07 2fqhA4 VAL 8 HA -0.01 0.15 0.92 -0.75 4.13 4.43 2fqhA4 VAL 8 HB -0.01 0.05 0.04 -0.04 2.12 2.16 2fqhA4 VAL 8 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.88 2fqhA4 VAL 8 HG23 0.01 0.02 -0.25 -0.04 0.95 0.68 2fqhA4 ASN 9 H -0.02 0.28 0.03 -0.55 8.53 8.27 2fqhA4 ASN 9 HA -0.02 0.20 0.93 -0.75 4.76 5.12 2fqhA4 ASN 9 HB3 -0.03 0.03 -0.02 -0.04 2.79 2.72 2fqhA4 ASN 9 HD21 -0.04 0.02 -0.11 -0.04 7.03 6.85 2fqhA4 ASN 9 HD22 -0.04 -0.08 -0.33 -0.04 7.74 7.25 2fqhA4 ASN 9 HB2 -0.04 0.01 -0.02 -0.04 2.88 2.80 2fqhA4 GLY 10 H -0.01 0.23 0.09 -0.55 8.43 8.18 2fqhA4 GLY 10 HA2 -0.00 0.08 0.25 -0.51 4.01 3.83 2fqhA4 GLY 10 HA3 0.00 0.14 0.71 -0.51 4.01 4.35 2fqhA4 ARG 11 H -0.02 0.01 -0.06 -0.55 8.46 7.84 2fqhA4 ARG 11 HA -0.02 0.03 0.27 -0.75 4.34 3.87 2fqhA4 ARG 11 HB3 -0.04 0.01 0.21 -0.04 1.80 1.94 2fqhA4 ARG 11 HG3 -0.00 0.10 0.14 -0.04 1.67 1.87 2fqhA4 ARG 11 HD3 -0.02 -0.19 0.01 -0.04 3.22 2.98 2fqhA4 ARG 11 HB2 -0.03 -0.03 -0.20 -0.04 1.90 1.59 2fqhA4 ARG 11 HG2 0.00 0.05 0.08 -0.04 1.67 1.76 2fqhA4 ARG 11 HD2 -0.02 0.19 -0.31 -0.04 3.22 3.05 2fqhA4 GLU 12 H -0.02 0.01 -0.31 -0.55 8.60 7.73 2fqhA4 GLU 12 HA -0.04 0.24 0.98 -0.75 4.29 4.71 2fqhA4 GLU 12 HB3 -0.02 0.11 -0.07 -0.04 1.99 1.97 2fqhA4 GLU 12 HG3 -0.02 -0.16 -0.50 -0.04 2.34 1.63 2fqhA4 GLU 12 HB2 -0.01 0.02 -0.07 -0.04 2.09 1.98 2fqhA4 GLU 12 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 2fqhA4 ALA 13 H -0.02 0.20 0.16 -0.55 8.40 8.21 2fqhA4 ALA 13 HA 0.00 0.14 0.91 -0.75 4.34 4.64 2fqhA4 ALA 13 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2fqhA4 GLY 14 H 0.02 0.04 0.15 -0.55 8.43 8.09 2fqhA4 GLY 14 HA2 0.02 0.15 0.56 -0.51 4.01 4.23 2fqhA4 GLY 14 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 2fqhA4 SER 15 H 0.03 0.15 0.21 -0.55 8.46 8.31 2fqhA4 SER 15 HA 0.03 0.27 0.72 -0.75 4.49 4.76 2fqhA4 SER 15 HB3 0.02 -0.08 -0.01 -0.04 3.93 3.82 2fqhA4 SER 15 HB2 0.02 0.15 -0.16 -0.04 3.95 3.92 2fqhA4 LYS 16 H 0.03 0.27 0.15 -0.55 8.42 8.33 2fqhA4 LYS 16 HA 0.07 0.17 0.47 -0.75 4.32 4.27 2fqhA4 LYS 16 HB3 0.04 0.02 0.15 -0.04 1.79 1.95 2fqhA4 LYS 16 HG3 0.04 -0.01 -0.28 -0.04 1.46 1.16 2fqhA4 LYS 16 HD3 0.03 0.09 0.13 -0.04 1.68 1.90 2fqhA4 LYS 16 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 2fqhA4 LYS 16 HB2 0.05 0.17 0.18 -0.04 1.87 2.23 2fqhA4 LYS 16 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.41 2fqhA4 LYS 16 HD2 0.03 0.04 0.01 -0.04 1.69 1.74 2fqhA4 LYS 16 HE2 0.02 -0.04 0.07 -0.04 2.99 3.01 2fqhA4 SER 17 H 0.03 -0.03 -0.66 -0.55 8.46 7.26 2fqhA4 SER 17 HA 0.03 0.29 0.00 -0.75 4.49 4.05 2fqhA4 SER 17 HB3 0.02 0.03 -0.12 -0.04 3.93 3.82 2fqhA4 SER 17 HB2 0.00 -0.08 -0.44 -0.04 3.95 3.39 2fqhA4 LYS 18 H 0.05 0.22 -0.57 -0.55 8.42 7.57 2fqhA4 LYS 18 HA 0.05 0.01 0.12 -0.75 4.32 3.74 2fqhA4 LYS 18 HB3 0.15 0.04 0.02 -0.04 1.79 1.95 2fqhA4 LYS 18 HG3 0.08 -0.07 -0.04 -0.04 1.46 1.39 2fqhA4 LYS 18 HD3 0.01 -0.10 -0.16 -0.04 1.68 1.38 2fqhA4 LYS 18 HE3 0.00 -0.13 -0.05 -0.04 2.99 2.78 2fqhA4 LYS 18 HB2 0.14 0.03 -0.03 -0.04 1.87 1.97 2fqhA4 LYS 18 HG2 0.06 -0.01 0.00 -0.04 1.46 1.47 2fqhA4 LYS 18 HD2 0.06 0.00 -0.11 -0.04 1.69 1.60 2fqhA4 LYS 18 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.80 2fqhA4 GLY 19 H 0.06 0.86 -0.57 -0.55 8.43 8.24 2fqhA4 GLY 19 HA2 0.06 -0.10 0.32 -0.51 4.01 3.78 2fqhA4 GLY 19 HA3 0.06 -0.11 0.48 -0.51 4.01 3.92 2fqhA4 CYS 20 H 0.04 0.44 0.41 -0.55 8.50 8.84 2fqhA4 CYS 20 HA 0.04 0.13 0.98 -0.75 4.58 4.98 2fqhA4 CYS 20 HB3 0.04 -0.22 0.14 -0.04 2.97 2.89 2fqhA4 CYS 20 HB2 0.03 -0.01 0.08 -0.04 2.97 3.04 2fqhA4 ALA 21 H 0.07 -0.04 0.14 -0.55 8.40 8.02 2fqhA4 ALA 21 HA 0.06 0.23 0.38 -0.75 4.34 4.26 2fqhA4 ALA 21 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 2fqhA4 LEU 22 H 0.04 0.02 -0.08 -0.55 8.37 7.80 2fqhA4 LEU 22 HA 0.03 0.09 0.39 -0.75 4.35 4.12 2fqhA4 LEU 22 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 2fqhA4 LEU 22 HG 0.03 0.03 0.08 -0.04 1.64 1.73 2fqhA4 LEU 22 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2fqhA4 LEU 22 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2fqhA4 LEU 22 HB2 0.03 -0.14 0.09 -0.04 1.64 1.58 2fqhA4 CYS 23 H 0.03 0.01 -0.14 -0.55 8.50 7.85 2fqhA4 CYS 23 HA 0.03 0.29 0.71 -0.75 4.58 4.86 2fqhA4 CYS 23 HB3 0.03 -0.08 -0.09 -0.04 2.97 2.79 2fqhA4 CYS 23 HB2 0.02 -0.02 -0.21 -0.04 2.97 2.73 2fqhA4 GLY 24 H 0.04 0.26 0.05 -0.55 8.43 8.23 2fqhA4 GLY 24 HA2 0.05 -0.09 0.93 -0.51 4.01 4.39 2fqhA4 GLY 24 HA3 0.05 0.21 0.44 -0.51 4.01 4.20 2fqhA4 ALA 25 H 0.06 0.08 0.11 -0.55 8.40 8.10 2fqhA4 ALA 25 HA 0.06 0.25 0.93 -0.75 4.34 4.82 2fqhA4 ALA 25 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 2fqhA4 THR 26 H 0.11 -0.11 0.04 -0.55 8.28 7.77 2fqhA4 THR 26 HA 0.36 0.25 0.83 -0.75 4.39 5.07 2fqhA4 THR 26 HB 0.10 -0.04 -0.02 -0.04 4.32 4.31 2fqhA4 THR 26 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.01 2fqhA4 TRP 27 H 0.32 0.32 0.16 -0.55 7.97 8.22 2fqhA4 TRP 27 HA 0.07 0.10 0.51 -0.75 4.62 4.54 2fqhA4 TRP 27 HB3 0.04 0.07 -0.37 -0.04 3.23 2.93 2fqhA4 TRP 27 HD1 0.03 -0.02 -0.13 -0.04 7.22 7.06 2fqhA4 TRP 27 HE1 0.05 0.01 -0.06 -0.04 10.20 10.16 2fqhA4 TRP 27 HE3 0.04 -0.12 0.03 -0.04 7.59 7.50 2fqhA4 TRP 27 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.44 2fqhA4 TRP 27 HZ3 0.03 0.02 0.03 -0.04 7.13 7.17 2fqhA4 TRP 27 HH2 0.03 0.02 0.00 -0.04 7.19 7.20 2fqhA4 TRP 27 HB2 0.04 -0.02 0.00 -0.04 3.23 3.22 2fqhA4 GLY 28 H 0.14 0.18 -0.02 -0.55 8.43 8.18 2fqhA4 GLY 28 HA2 -0.29 0.03 0.42 -0.51 4.01 3.66 2fqhA4 GLY 28 HA3 0.05 0.14 0.39 -0.51 4.01 4.08 2fqhA4 ASP 29 H -0.26 0.20 0.15 -0.55 8.40 7.95 2fqhA4 ASP 29 HA -0.13 0.18 0.75 -0.75 4.63 4.67 2fqhA4 ASP 29 HB3 -0.47 0.06 0.02 -0.04 2.70 2.27 2fqhA4 ASP 29 HB2 -0.16 -0.06 0.10 -0.04 2.71 2.54 2fqhA4 TYR 30 H -0.36 -0.04 -0.09 -0.55 8.29 7.25 2fqhA4 TYR 30 HA -0.23 0.19 0.50 -0.75 4.56 4.27 2fqhA4 TYR 30 HB3 -0.25 0.05 0.11 -0.04 2.98 2.86 2fqhA4 TYR 30 HD2 -0.26 -0.02 0.06 -0.04 7.15 6.90 2fqhA4 TYR 30 HE2 -0.11 0.01 0.02 -0.04 6.85 6.73 2fqhA4 TYR 30 HB2 -0.64 -0.01 -0.02 -0.04 3.06 2.35 2fqhA4 HIS 31 H -0.39 0.02 -0.75 -0.55 8.41 6.74 2fqhA4 HIS 31 HA -0.46 0.23 0.80 -0.75 4.63 4.46 2fqhA4 HIS 31 HB3 -0.04 -0.11 -0.01 -0.04 3.20 3.00 2fqhA4 HIS 31 HD2 -0.04 0.17 -0.10 -0.04 6.97 6.96 2fqhA4 HIS 31 HE1 -0.05 0.06 -0.09 -0.04 7.75 7.63 2fqhA4 HIS 31 HB2 -0.07 0.04 -0.17 -0.04 3.26 3.03 2fqhA4 ALA 32 H -0.18 0.12 0.08 -0.55 8.40 7.88 2fqhA4 ALA 32 HA -0.06 0.22 0.90 -0.75 4.34 4.64 2fqhA4 ALA 32 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 2fqhA4 ASP 33 H -0.11 0.18 0.06 -0.55 8.40 7.98 2fqhA4 ASP 33 HA -0.64 0.24 0.87 -0.75 4.63 4.35 2fqhA4 ASP 33 HB3 -0.13 0.14 -0.15 -0.04 2.70 2.52 2fqhA4 ASP 33 HB2 -0.09 -0.00 -0.12 -0.04 2.71 2.45 2fqhA4 PHE 34 H -0.29 0.13 0.15 -0.55 8.34 7.78 2fqhA4 PHE 34 HA 0.06 0.35 0.90 -0.75 4.62 5.18 2fqhA4 PHE 34 HB3 0.04 -0.01 0.18 -0.04 3.06 3.22 2fqhA4 PHE 34 HD2 0.05 0.06 -0.19 -0.04 7.28 7.16 2fqhA4 PHE 34 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 2fqhA4 PHE 34 HZ -0.17 0.01 -0.06 -0.04 7.32 7.06 2fqhA4 PHE 34 HB2 0.02 -0.23 -0.03 -0.04 3.15 2.87 2fqhA4 LEU 35 H 0.20 0.22 0.13 -0.55 8.37 8.37 2fqhA4 LEU 35 HA 0.08 0.12 0.32 -0.75 4.35 4.11 2fqhA4 LEU 35 HB3 0.07 0.10 0.06 -0.04 1.64 1.83 2fqhA4 LEU 35 HG 0.12 -0.12 0.02 -0.04 1.64 1.61 2fqhA4 LEU 35 HD13 0.10 0.06 -0.05 -0.04 0.93 1.00 2fqhA4 LEU 35 HD23 0.11 0.03 0.01 -0.04 0.89 1.00 2fqhA4 LEU 35 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.62 2fqhA4 GLY 36 H 0.20 -0.06 -0.72 -0.55 8.43 7.30 2fqhA4 GLY 36 HA2 0.08 0.15 0.32 -0.51 4.01 4.04 2fqhA4 GLY 36 HA3 0.13 -0.04 0.15 -0.51 4.01 3.74 2fqhA4 GLU 37 H 0.08 0.42 -0.66 -0.55 8.60 7.89 2fqhA4 GLU 37 HA 0.03 0.01 0.21 -0.75 4.29 3.79 2fqhA4 GLU 37 HB3 0.04 0.14 -0.14 -0.04 1.99 1.99 2fqhA4 GLU 37 HG3 0.02 -0.05 -0.05 -0.04 2.34 2.22 2fqhA4 GLU 37 HB2 0.04 0.00 -0.16 -0.04 2.09 1.93 2fqhA4 GLU 37 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 2fqhA4 ASP 38 H 0.01 0.03 -0.15 -0.55 8.40 7.73 2fqhA4 ASP 38 HA 0.03 0.34 0.46 -0.75 4.63 4.71 2fqhA4 ASP 38 HB3 0.08 0.30 -0.31 -0.04 2.70 2.72 2fqhA4 ASP 38 HB2 0.08 -0.22 -0.05 -0.04 2.71 2.49 2fqhA4 LEU 39 H 0.05 0.15 -0.08 -0.55 8.37 7.94 2fqhA4 LEU 39 HA -0.07 0.13 0.81 -0.75 4.35 4.47 2fqhA4 LEU 39 HB3 -0.01 0.52 0.04 -0.04 1.64 2.15 2fqhA4 LEU 39 HG 0.06 0.03 -0.14 -0.04 1.64 1.55 2fqhA4 LEU 39 HD13 -0.22 -0.05 -0.12 -0.04 0.93 0.49 2fqhA4 LEU 39 HD23 0.05 -0.10 -0.10 -0.04 0.89 0.70 2fqhA4 LEU 39 HB2 -0.01 0.05 -0.33 -0.04 1.64 1.31 2fqhA4 PHE 40 H 0.52 0.33 0.07 -0.55 8.34 8.71 2fqhA4 PHE 40 HA 0.04 -0.04 0.86 -0.75 4.62 4.73 2fqhA4 PHE 40 HB3 0.30 -0.08 -0.03 -0.04 3.06 3.21 2fqhA4 PHE 40 HD2 0.22 0.02 -0.01 -0.04 7.28 7.47 2fqhA4 PHE 40 HE2 0.24 0.04 -0.04 -0.04 7.38 7.58 2fqhA4 PHE 40 HZ -0.06 0.03 -0.05 -0.04 7.32 7.20 2fqhA4 PHE 40 HB2 0.10 0.09 -0.01 -0.04 3.15 3.29 2fqhA4 PHE 41 H 0.05 0.10 -0.28 -0.55 8.34 7.66 2fqhA4 PHE 41 HA -0.54 0.29 0.78 -0.75 4.62 4.39 2fqhA4 PHE 41 HB3 -0.17 0.06 -0.05 -0.04 3.06 2.86 2fqhA4 PHE 41 HD2 0.05 -0.03 -0.02 -0.04 7.28 7.25 2fqhA4 PHE 41 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 2fqhA4 PHE 41 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2fqhA4 PHE 41 HB2 -0.09 -0.10 0.05 -0.04 3.15 2.96 2fqhA4 CYS 42 H -0.16 -0.07 -0.21 -0.55 8.50 7.51 2fqhA4 CYS 42 HA -0.29 0.26 0.82 -0.75 4.58 4.62 2fqhA4 CYS 42 HB3 -0.17 0.15 0.14 -0.04 2.97 3.05 2fqhA4 CYS 42 HB2 -0.35 0.05 -0.01 -0.04 2.97 2.62 2fqhA4 CYS 43 H -0.08 -0.01 0.11 -0.55 8.50 7.98 2fqhA4 CYS 43 HA -0.06 0.34 0.89 -0.75 4.58 4.99 2fqhA4 CYS 43 HB3 -0.01 -0.28 0.09 -0.04 2.97 2.73 2fqhA4 CYS 43 HB2 -0.01 0.01 0.18 -0.04 2.97 3.10 2fqhA4 ASP 44 H -0.01 -0.01 0.15 -0.55 8.40 7.98 2fqhA4 ASP 44 HA 0.10 -0.07 0.29 -0.75 4.63 4.19 2fqhA4 ASP 44 HB3 -0.13 0.10 0.15 -0.04 2.70 2.77 2fqhA4 ASP 44 HB2 -0.08 0.06 0.15 -0.04 2.71 2.80 2fqhA4 ILE 45 H 0.00 -0.26 -0.51 -0.55 8.25 6.94 2fqhA4 ILE 45 HA 0.01 0.31 0.88 -0.75 4.18 4.63 2fqhA4 ILE 45 HB -0.01 -0.17 0.06 -0.04 1.89 1.73 2fqhA4 ILE 45 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.11 2fqhA4 ILE 45 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 2fqhA4 ILE 45 HD13 -0.02 0.01 0.00 -0.04 0.88 0.83 2fqhA4 ILE 45 HG12 -0.03 0.27 -0.24 -0.04 1.49 1.46 2fqhA4 CYS 46 H 0.02 -0.02 0.13 -0.55 8.50 8.07 2fqhA4 CYS 46 HA 0.02 0.28 0.67 -0.75 4.58 4.80 2fqhA4 CYS 46 HB3 0.02 0.08 0.06 -0.04 2.97 3.09 2fqhA4 CYS 46 HB2 0.02 0.01 0.13 -0.04 2.97 3.09 2fqhA4 ALA 47 H 0.06 -0.12 -0.18 -0.55 8.40 7.61 2fqhA4 ALA 47 HA 0.09 0.11 0.79 -0.75 4.34 4.58 2fqhA4 ALA 47 HB3 0.11 -0.05 0.12 -0.04 1.41 1.55 2fqhA4 ALA 48 H 0.16 0.01 0.03 -0.55 8.40 8.06 2fqhA4 ALA 48 HA 0.14 -0.02 0.26 -0.75 4.34 3.97 2fqhA4 ALA 48 HB3 0.19 0.01 -0.08 -0.04 1.41 1.49 2fqhA4 GLU 49 H 0.11 -0.01 0.03 -0.55 8.60 8.18 2fqhA4 GLU 49 HA 0.12 0.25 0.57 -0.75 4.29 4.47 2fqhA4 GLU 49 HB3 0.08 -0.10 -0.00 -0.04 1.99 1.93 2fqhA4 GLU 49 HG3 0.06 0.05 -0.03 -0.04 2.34 2.38 2fqhA4 GLU 49 HB2 0.08 -0.02 0.06 -0.04 2.09 2.17 2fqhA4 GLU 49 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.19 2fqhA4 PHE 50 H 0.25 0.22 0.15 -0.55 8.34 8.42 2fqhA4 PHE 50 HA -0.04 0.14 0.47 -0.75 4.62 4.44 2fqhA4 PHE 50 HB3 -0.02 0.05 0.01 -0.04 3.06 3.06 2fqhA4 PHE 50 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.15 2fqhA4 PHE 50 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 2fqhA4 PHE 50 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.24 2fqhA4 PHE 50 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.23 2fqhA4 MET 51 H 0.11 -0.03 -0.36 -0.55 8.47 7.64 2fqhA4 MET 51 HA 0.05 0.16 0.41 -0.75 4.52 4.38 2fqhA4 MET 51 HB3 0.03 0.09 0.06 -0.04 2.03 2.17 2fqhA4 MET 51 HG3 0.05 -0.03 0.01 -0.04 2.56 2.55 2fqhA4 MET 51 HE3 0.04 0.00 0.00 -0.04 2.10 2.10 2fqhA4 MET 51 HB2 0.05 -0.07 -0.05 -0.04 2.15 2.03 2fqhA4 MET 51 HG2 0.07 -0.05 -0.03 -0.04 2.63 2.58 2fqhA4 ASN 52 H 0.01 0.14 -0.74 -0.55 8.53 7.39 2fqhA4 ASN 52 HA -0.01 0.18 0.70 -0.75 4.76 4.88 2fqhA4 ASN 52 HB3 -0.00 -0.16 0.05 -0.04 2.79 2.64 2fqhA4 ASN 52 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 2fqhA4 ASN 52 HD22 0.05 0.07 -0.13 -0.04 7.74 7.69 2fqhA4 ASN 52 HB2 -0.03 0.13 -0.06 -0.04 2.88 2.88 2fqhA4 MET 53 H -0.04 0.04 0.08 -0.55 8.47 8.01 2fqhA4 MET 53 HA -0.10 0.29 0.61 -0.75 4.52 4.56 2fqhA4 MET 53 HB3 -0.06 -0.22 -0.01 -0.04 2.03 1.70 2fqhA4 MET 53 HG3 -0.05 0.03 0.01 -0.04 2.56 2.51 2fqhA4 MET 53 HE3 -0.07 0.03 0.00 -0.04 2.10 2.03 2fqhA4 MET 53 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 2fqhA4 MET 53 HG2 -0.05 0.12 -0.03 -0.04 2.63 2.63 2fqhA4 MET 54 H -0.15 0.23 0.16 -0.55 8.47 8.17 2fqhA4 MET 54 HA -0.21 0.16 0.41 -0.75 4.52 4.13 2fqhA4 MET 54 HB3 -0.22 0.02 -0.04 -0.04 2.03 1.74 2fqhA4 MET 54 HG3 -0.22 0.08 0.04 -0.04 2.56 2.41 2fqhA4 MET 54 HE3 -0.13 -0.00 -0.02 -0.04 2.10 1.90 2fqhA4 MET 54 HB2 -0.18 0.05 0.16 -0.04 2.15 2.14 2fqhA4 MET 54 HG2 -0.18 -0.05 0.06 -0.04 2.63 2.42 2fqhA4 ASP 55 H -0.10 0.12 -0.15 -0.55 8.40 7.72 2fqhA4 ASP 55 HA 0.01 0.09 0.27 -0.75 4.63 4.24 2fqhA4 ASP 55 HB3 0.12 0.06 -0.06 -0.04 2.70 2.77 2fqhA4 ASP 55 HB2 0.01 -0.04 -0.05 -0.04 2.71 2.59 2fqhA4 GLU 56 H -0.06 0.25 -0.70 -0.55 8.60 7.55 2fqhA4 GLU 56 HA 0.10 -0.16 0.34 -0.75 4.29 3.81 2fqhA4 GLU 56 HB3 -0.35 0.04 -0.08 -0.04 1.99 1.55 2fqhA4 GLU 56 HG3 0.17 -0.34 0.09 -0.04 2.34 2.22 2fqhA4 GLU 56 HB2 -0.15 0.52 0.08 -0.04 2.09 2.50 2fqhA4 GLU 56 HG2 0.14 -0.00 -0.04 -0.04 2.34 2.40 2fqhA4 ALA 57 H -0.32 0.37 -0.12 -0.55 8.40 7.78 2fqhA4 ALA 57 HA -0.77 0.05 0.39 -0.75 4.34 3.25 2fqhA4 ALA 57 HB3 -0.29 0.04 0.06 -0.04 1.41 1.18 2fqhA4 PHE 58 H 0.16 0.32 -0.10 -0.55 8.34 8.17 2fqhA4 PHE 58 HA 0.04 0.02 0.30 -0.75 4.62 4.23 2fqhA4 PHE 58 HB3 0.04 0.05 -0.01 -0.04 3.06 3.09 2fqhA4 PHE 58 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.21 2fqhA4 PHE 58 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2fqhA4 PHE 58 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 2fqhA4 PHE 58 HB2 -0.02 -0.05 0.06 -0.04 3.15 3.10 2fqhA4 LYS 59 H 0.21 0.85 -0.23 -0.55 8.42 8.69 2fqhA4 LYS 59 HA 0.09 -0.04 0.32 -0.75 4.32 3.93 2fqhA4 LYS 59 HB3 0.20 0.14 0.16 -0.04 1.79 2.25 2fqhA4 LYS 59 HG3 0.11 -0.06 -0.24 -0.04 1.46 1.23 2fqhA4 LYS 59 HD3 0.16 -0.32 0.01 -0.04 1.68 1.50 2fqhA4 LYS 59 HE3 0.07 0.17 -0.21 -0.04 2.99 2.98 2fqhA4 LYS 59 HB2 0.13 -0.06 0.05 -0.04 1.87 1.94 2fqhA4 LYS 59 HG2 0.28 0.18 -0.03 -0.04 1.46 1.86 2fqhA4 LYS 59 HD2 0.08 0.02 -0.03 -0.04 1.69 1.73 2fqhA4 LYS 59 HE2 0.05 -0.10 -0.21 -0.04 2.99 2.69 2fqhA4 HIS 60 H 0.37 0.41 -0.25 -0.55 8.41 8.39 2fqhA4 HIS 60 HA 0.13 0.02 0.29 -0.75 4.63 4.32 2fqhA4 HIS 60 HB3 0.40 0.13 0.16 -0.04 3.20 3.85 2fqhA4 HIS 60 HD2 -0.02 0.00 -0.18 -0.04 6.97 6.73 2fqhA4 HIS 60 HE1 0.08 -0.04 -0.06 -0.04 7.75 7.69 2fqhA4 HIS 60 HB2 0.32 -0.07 -0.02 -0.04 3.26 3.45 2fqhA4 THR 61 H -0.36 0.30 -0.13 -0.55 8.28 7.53 2fqhA4 THR 61 HA -0.58 0.01 0.36 -0.75 4.39 3.43 2fqhA4 THR 61 HB -0.35 0.16 0.16 -0.04 4.32 4.25 2fqhA4 THR 61 HG23 -0.23 -0.02 -0.05 -0.04 1.22 0.87 2fqhA4 ALA 62 H -0.14 0.43 -0.35 -0.55 8.40 7.80 2fqhA4 ALA 62 HA -0.11 -0.01 0.49 -0.75 4.34 3.95 2fqhA4 ALA 62 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 2fqhA4 ARG 63 H -0.01 1.04 0.17 -0.55 8.46 9.11 2fqhA4 ARG 63 HA -0.01 0.18 0.50 -0.75 4.34 4.25 2fqhA4 ARG 63 HB3 0.05 0.03 0.04 -0.04 1.80 1.88 2fqhA4 ARG 63 HG3 0.00 -0.08 0.06 -0.04 1.67 1.60 2fqhA4 ARG 63 HD3 0.01 0.10 0.01 -0.04 3.22 3.30 2fqhA4 ARG 63 HB2 0.03 -0.09 0.09 -0.04 1.90 1.88 2fqhA4 ARG 63 HG2 0.00 0.04 0.20 -0.04 1.67 1.87 2fqhA4 ARG 63 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 2fqhA4 HIS 64 H 0.02 0.02 -1.28 -0.55 8.41 6.62 2fqhA4 HIS 64 HA -0.05 0.05 0.55 -0.75 4.63 4.43 2fqhA4 HIS 64 HB3 -0.12 0.11 0.15 -0.04 3.20 3.30 2fqhA4 HIS 64 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.84 2fqhA4 HIS 64 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 2fqhA4 HIS 64 HB2 -0.18 0.05 0.04 -0.04 3.26 3.13 2fqhA4 ASN 65 H -0.06 0.11 0.07 -0.55 8.53 8.11 2fqhA4 ASN 65 HA -0.15 0.21 1.00 -0.75 4.76 5.06 2fqhA4 ASN 65 HB3 -0.22 -0.01 0.03 -0.04 2.79 2.55 2fqhA4 ASN 65 HD21 -0.21 -0.03 0.01 -0.04 7.03 6.76 2fqhA4 ASN 65 HD22 -0.08 0.05 0.11 -0.04 7.74 7.79 2fqhA4 ASN 65 HB2 -0.11 -0.04 0.00 -0.04 2.88 2.69 2fqhA4 VAL 66 H -0.07 0.04 0.22 -0.55 8.24 7.88 2fqhA4 VAL 66 HA -0.05 0.13 0.77 -0.75 4.13 4.22 2fqhA4 VAL 66 HB -0.04 -0.09 0.24 -0.04 2.12 2.19 2fqhA4 VAL 66 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.87 2fqhA4 VAL 66 HG23 -0.06 0.08 0.05 -0.04 0.95 0.99 2fqhA4 ASP 67 H -0.04 0.18 0.20 -0.55 8.40 8.18 2fqhA4 ASP 67 HA -0.04 0.24 0.87 -0.75 4.63 4.94 2fqhA4 ASP 67 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.53 2fqhA4 ASP 67 HB2 -0.04 0.15 0.13 -0.04 2.71 2.91 2fqhA4 GLU 68 H -0.06 0.28 0.14 -0.55 8.60 8.42 2fqhA4 GLU 68 HA -0.14 0.20 0.89 -0.75 4.29 4.49 2fqhA4 GLU 68 HB3 -0.19 -0.02 -0.08 -0.04 1.99 1.65 2fqhA4 GLU 68 HG3 -0.06 0.03 -0.26 -0.04 2.34 2.01 2fqhA4 GLU 68 HB2 -0.07 -0.03 -0.03 -0.04 2.09 1.92 2fqhA4 GLU 68 HG2 -0.08 0.07 0.10 -0.04 2.34 2.38 2fqhA4 LEU 69 H -0.35 0.30 0.18 -0.55 8.37 7.95 2fqhA4 LEU 69 HA -0.13 0.18 0.99 -0.75 4.35 4.64 2fqhA4 LEU 69 HB3 -0.07 0.02 0.12 -0.04 1.64 1.68 2fqhA4 LEU 69 HG -0.08 0.06 -0.11 -0.04 1.64 1.47 2fqhA4 LEU 69 HD13 -0.08 0.05 -0.46 -0.04 0.93 0.40 2fqhA4 LEU 69 HD23 -0.13 0.03 0.09 -0.04 0.89 0.84 2fqhA4 LEU 69 HB2 -0.08 0.04 0.02 -0.04 1.64 1.58 2fqhA4 HIS 70 H -0.00 0.30 0.25 -0.55 8.41 8.42 2fqhA4 HIS 70 HA 0.01 0.20 0.84 -0.75 4.63 4.93 2fqhA4 HIS 70 HB3 0.02 0.00 0.00 -0.04 3.20 3.18 2fqhA4 HIS 70 HD2 0.07 -0.08 -0.13 -0.04 6.97 6.78 2fqhA4 HIS 70 HE1 0.02 0.04 0.05 -0.04 7.75 7.82 2fqhA4 HIS 70 HB2 0.03 -0.09 -0.01 -0.04 3.26 3.15 2fqhA4 ILE 71 H 0.11 0.28 0.19 -0.55 8.25 8.28 2fqhA4 ILE 71 HA 0.05 0.34 1.09 -0.75 4.18 4.91 2fqhA4 ILE 71 HB 0.04 0.04 0.13 -0.04 1.89 2.06 2fqhA4 ILE 71 HG13 0.04 -0.03 -0.24 -0.04 1.21 0.94 2fqhA4 ILE 71 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.76 2fqhA4 ILE 71 HD13 0.01 0.05 -0.26 -0.04 0.88 0.64 2fqhA4 ILE 71 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.34 2fqhA4 ASP 72 H 0.02 0.38 0.30 -0.55 8.40 8.55 2fqhA4 ASP 72 HA -0.01 0.20 0.88 -0.75 4.63 4.95 2fqhA4 ASP 72 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.60 2fqhA4 ASP 72 HB2 -0.01 -0.03 -0.18 -0.04 2.71 2.45 2fqhA4 GLY 73 H -0.05 0.26 0.21 -0.55 8.43 8.31 2fqhA4 GLY 73 HA2 -0.08 0.16 1.07 -0.51 4.01 4.66 2fqhA4 GLY 73 HA3 -0.10 0.04 0.47 -0.51 4.01 3.90 2fqhA4 ASN 74 H -0.13 0.31 0.28 -0.55 8.53 8.45 2fqhA4 ASN 74 HA -0.22 0.24 0.92 -0.75 4.76 4.94 2fqhA4 ASN 74 HB3 -0.01 -0.22 0.06 -0.04 2.79 2.58 2fqhA4 ASN 74 HD21 0.05 -0.09 0.10 -0.04 7.03 7.05 2fqhA4 ASN 74 HD22 0.02 0.06 0.06 -0.04 7.74 7.84 2fqhA4 ASN 74 HB2 -0.04 0.02 0.05 -0.04 2.88 2.87 2fqhA4 TYR 75 H -0.03 0.25 0.18 -0.55 8.29 8.14 2fqhA4 TYR 75 HA 0.01 0.15 0.51 -0.75 4.56 4.47 2fqhA4 TYR 75 HB3 0.00 0.09 0.15 -0.04 2.98 3.18 2fqhA4 TYR 75 HD2 0.00 0.07 0.08 -0.04 7.15 7.26 2fqhA4 TYR 75 HE2 0.00 0.03 0.02 -0.04 6.85 6.86 2fqhA4 TYR 75 HB2 0.00 0.01 0.05 -0.04 3.06 3.08 2fqhA4 GLN 76 H 0.06 -0.10 -0.50 -0.55 8.47 7.38 2fqhA4 GLN 76 HA 0.06 0.29 0.86 -0.75 4.36 4.81 2fqhA4 GLN 76 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 2fqhA4 GLN 76 HG3 0.08 -0.05 -0.08 -0.04 2.39 2.30 2fqhA4 GLN 76 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.90 2fqhA4 GLN 76 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2fqhA4 GLN 76 HB2 0.04 -0.04 -0.02 -0.04 2.15 2.08 2fqhA4 GLN 76 HG2 0.08 0.08 -0.26 -0.04 2.40 2.25 2fqhA4 LEU 77 H -0.00 0.03 -0.20 -0.55 8.37 7.65 2fqhA4 LEU 77 HA -0.00 0.06 0.34 -0.75 4.35 3.99 2fqhA4 LEU 77 HB3 -0.02 -0.11 0.12 -0.04 1.64 1.59 2fqhA4 LEU 77 HG -0.01 0.13 -0.02 -0.04 1.64 1.70 2fqhA4 LEU 77 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2fqhA4 LEU 77 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 2fqhA4 LEU 77 HB2 -0.03 -0.03 0.24 -0.04 1.64 1.78 2fqhA4 GLY 78 H 0.01 -0.18 -0.07 -0.55 8.43 7.64 2fqhA4 GLY 78 HA2 0.02 0.09 0.13 -0.51 4.01 3.74 2fqhA4 GLY 78 HA3 0.02 0.19 0.62 -0.51 4.01 4.32 2fqhA4 ARG 79 H 0.01 -0.04 0.04 -0.55 8.46 7.92 2fqhA4 ARG 79 HA 0.01 0.05 0.23 -0.75 4.34 3.88 2fqhA4 ARG 79 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 2fqhA4 ARG 79 HG3 0.02 0.04 -0.43 -0.04 1.67 1.26 2fqhA4 ARG 79 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 2fqhA4 ARG 79 HB2 0.02 0.10 0.19 -0.04 1.90 2.16 2fqhA4 ARG 79 HG2 0.03 -0.05 -0.12 -0.04 1.67 1.49 2fqhA4 ARG 79 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 2fqhA4 ASN 80 H 0.00 -0.00 -0.21 -0.55 8.53 7.77 2fqhA4 ASN 80 HA 0.02 0.28 0.94 -0.75 4.76 5.24 2fqhA4 ASN 80 HB3 0.02 -0.07 -0.13 -0.04 2.79 2.57 2fqhA4 ASN 80 HD21 0.02 0.07 -0.23 -0.04 7.03 6.85 2fqhA4 ASN 80 HD22 0.03 -0.06 -0.16 -0.04 7.74 7.51 2fqhA4 ASN 80 HB2 0.01 -0.04 -0.17 -0.04 2.88 2.64 2fqhA4 VAL 81 H 0.01 0.31 0.05 -0.55 8.24 8.07 2fqhA4 VAL 81 HA 0.01 0.28 0.89 -0.75 4.13 4.55 2fqhA4 VAL 81 HB 0.00 -0.14 -0.02 -0.04 2.12 1.92 2fqhA4 VAL 81 HG13 0.01 0.02 0.09 -0.04 0.97 1.05 2fqhA4 VAL 81 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 2fqhA4 LEU 82 H 0.02 0.18 0.20 -0.55 8.37 8.23 2fqhA4 LEU 82 HA 0.02 0.19 0.99 -0.75 4.35 4.79 2fqhA4 LEU 82 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 2fqhA4 LEU 82 HG 0.04 0.04 -0.28 -0.04 1.64 1.41 2fqhA4 LEU 82 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 2fqhA4 LEU 82 HD23 0.03 -0.05 -0.39 -0.04 0.89 0.43 2fqhA4 LEU 82 HB2 0.04 0.17 0.11 -0.04 1.64 1.91 2fqhA4 LEU 83 H 0.02 0.24 0.13 -0.55 8.37 8.21 2fqhA4 LEU 83 HA 0.02 0.40 1.15 -0.75 4.35 5.17 2fqhA4 LEU 83 HB3 0.02 0.01 0.15 -0.04 1.64 1.78 2fqhA4 LEU 83 HG 0.02 -0.02 -0.25 -0.04 1.64 1.34 2fqhA4 LEU 83 HD13 0.02 0.01 -0.03 -0.04 0.93 0.90 2fqhA4 LEU 83 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2fqhA4 LEU 83 HB2 0.02 0.00 -0.04 -0.04 1.64 1.58 2fqhA4 LYS 84 H 0.02 0.63 0.32 -0.55 8.42 8.84 2fqhA4 LYS 84 HA 0.02 0.17 0.99 -0.75 4.32 4.74 2fqhA4 LYS 84 HB3 0.02 -0.06 0.01 -0.04 1.79 1.71 2fqhA4 LYS 84 HG3 0.02 0.04 -0.04 -0.04 1.46 1.45 2fqhA4 LYS 84 HD3 0.01 0.02 -0.12 -0.04 1.68 1.55 2fqhA4 LYS 84 HE3 0.01 -0.09 -0.10 -0.04 2.99 2.76 2fqhA4 LYS 84 HB2 0.02 0.02 -0.07 -0.04 1.87 1.80 2fqhA4 LYS 84 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 2fqhA4 LYS 84 HD2 0.01 -0.10 -0.10 -0.04 1.69 1.46 2fqhA4 LYS 84 HE2 0.01 0.06 -0.18 -0.04 2.99 2.84 2fqhA4 ASN 85 H 0.01 0.24 0.10 -0.55 8.53 8.34 2fqhA4 ASN 85 HA 0.00 0.18 0.99 -0.75 4.76 5.19 2fqhA4 ASN 85 HB3 0.01 -0.07 -0.06 -0.04 2.79 2.63 2fqhA4 ASN 85 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 2fqhA4 ASN 85 HD22 0.00 0.06 -0.17 -0.04 7.74 7.59 2fqhA4 ASN 85 HB2 0.00 0.09 -0.03 -0.04 2.88 2.90 2fqhA4 GLY 86 H -0.01 0.34 0.14 -0.55 8.43 8.36 2fqhA4 GLY 86 HA2 -0.00 0.12 0.87 -0.51 4.01 4.49 2fqhA4 GLY 86 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 2fqhA4 GLU 87 H -0.01 0.24 0.07 -0.55 8.60 8.36 2fqhA4 GLU 87 HA -0.04 0.15 1.05 -0.75 4.29 4.69 2fqhA4 GLU 87 HB3 -0.03 -0.07 -0.09 -0.04 1.99 1.76 2fqhA4 GLU 87 HG3 -0.02 0.05 -0.64 -0.04 2.34 1.69 2fqhA4 GLU 87 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2fqhA4 GLU 87 HG2 -0.02 -0.18 -0.69 -0.04 2.34 1.40 2fqhA4 ASP 88 H -0.07 0.22 0.12 -0.55 8.40 8.13 2fqhA4 ASP 88 HA -0.01 0.21 1.04 -0.75 4.63 5.11 2fqhA4 ASP 88 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 2fqhA4 ASP 88 HB2 -0.01 0.10 0.01 -0.04 2.71 2.77 2fqhA4 ARG 89 H 0.01 0.31 0.13 -0.55 8.46 8.36 2fqhA4 ARG 89 HA -0.04 0.16 0.92 -0.75 4.34 4.62 2fqhA4 ARG 89 HB3 0.04 0.01 -0.06 -0.04 1.80 1.75 2fqhA4 ARG 89 HG3 -0.03 0.01 -0.35 -0.04 1.67 1.26 2fqhA4 ARG 89 HD3 0.01 0.04 -0.33 -0.04 3.22 2.89 2fqhA4 ARG 89 HB2 0.02 0.03 -0.06 -0.04 1.90 1.85 2fqhA4 ARG 89 HG2 -0.13 0.07 -0.90 -0.04 1.67 0.67 2fqhA4 ARG 89 HD2 -0.08 -0.05 -0.99 -0.04 3.22 2.06 2fqhA4 LEU 90 H 0.33 0.21 0.22 -0.55 8.37 8.59 2fqhA4 LEU 90 HA 0.12 0.23 0.79 -0.75 4.35 4.73 2fqhA4 LEU 90 HB3 0.14 -0.06 0.12 -0.04 1.64 1.80 2fqhA4 LEU 90 HG 0.09 0.22 -0.38 -0.04 1.64 1.54 2fqhA4 LEU 90 HD13 0.05 0.01 -0.09 -0.04 0.93 0.87 2fqhA4 LEU 90 HD23 0.06 -0.00 0.08 -0.04 0.89 0.98 2fqhA4 LEU 90 HB2 0.20 -0.01 0.00 -0.04 1.64 1.80 2fqhA4 ARG 91 H 0.11 0.21 0.16 -0.55 8.46 8.38 2fqhA4 ARG 91 HA 0.09 0.13 0.34 -0.75 4.34 4.15 2fqhA4 ARG 91 HB3 0.04 0.05 -0.06 -0.04 1.80 1.80 2fqhA4 ARG 91 HG3 0.05 0.01 0.07 -0.04 1.67 1.76 2fqhA4 ARG 91 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 2fqhA4 ARG 91 HB2 0.08 -0.04 0.15 -0.04 1.90 2.05 2fqhA4 ARG 91 HG2 0.03 0.03 0.05 -0.04 1.67 1.74 2fqhA4 ARG 91 HD2 0.04 -0.00 0.04 -0.04 3.22 3.25 2fqhA4 PHE 92 H 0.25 -0.07 -0.57 -0.55 8.34 7.40 2fqhA4 PHE 92 HA -0.02 0.10 0.38 -0.75 4.62 4.32 2fqhA4 PHE 92 HB3 -0.17 0.02 -0.10 -0.04 3.06 2.76 2fqhA4 PHE 92 HD2 -0.11 -0.02 -0.03 -0.04 7.28 7.08 2fqhA4 PHE 92 HE2 -0.06 0.00 -0.00 -0.04 7.38 7.29 2fqhA4 PHE 92 HZ -0.04 0.01 0.00 -0.04 7.32 7.25 2fqhA4 PHE 92 HB2 -0.03 -0.07 0.03 -0.04 3.15 3.03 2fqhA4 TYR 93 H 0.28 0.57 -0.12 -0.55 8.29 8.47 2fqhA4 TYR 93 HA 0.09 0.07 0.69 -0.75 4.56 4.66 2fqhA4 TYR 93 HB3 0.05 -0.19 0.07 -0.04 2.98 2.87 2fqhA4 TYR 93 HD2 0.02 -0.16 0.09 -0.04 7.15 7.06 2fqhA4 TYR 93 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2fqhA4 TYR 93 HB2 0.08 0.03 0.32 -0.04 3.06 3.45 2fqhA4 VAL 94 H 0.15 0.16 0.22 -0.55 8.24 8.23 2fqhA4 VAL 94 HA 0.23 0.26 0.80 -0.75 4.13 4.67 2fqhA4 VAL 94 HB 0.13 0.01 0.13 -0.04 2.12 2.35 2fqhA4 VAL 94 HG13 0.03 0.05 -0.10 -0.04 0.97 0.91 2fqhA4 VAL 94 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 2fqhA4 LYS 95 H 0.12 -0.03 -0.02 -0.55 8.42 7.93 2fqhA4 LYS 95 HA -0.63 0.21 0.60 -0.75 4.32 3.74 2fqhA4 LYS 95 HB3 -0.08 -0.05 0.07 -0.04 1.79 1.68 2fqhA4 LYS 95 HG3 -0.44 0.06 0.04 -0.04 1.46 1.08 2fqhA4 LYS 95 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 2fqhA4 LYS 95 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.86 2fqhA4 LYS 95 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 2fqhA4 LYS 95 HG2 -0.20 -0.02 -0.04 -0.04 1.46 1.16 2fqhA4 LYS 95 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 2fqhA4 LYS 95 HE2 -0.23 0.02 0.02 -0.04 2.99 2.75 2fqhA4 PHE 96 H 0.06 0.01 -0.33 -0.55 8.34 7.54 2fqhA4 PHE 96 HA -0.01 -0.02 0.16 -0.75 4.62 4.00 2fqhA4 PHE 96 HB3 0.02 0.04 -0.11 -0.04 3.06 2.97 2fqhA4 PHE 96 HD2 0.02 -0.08 -0.25 -0.04 7.28 6.93 2fqhA4 PHE 96 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 2fqhA4 PHE 96 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.21 2fqhA4 PHE 96 HB2 0.00 -0.02 0.11 -0.04 3.15 3.21 2fqhA4 GLY 97 H -0.20 -0.02 -0.42 -0.55 8.43 7.25 2fqhA4 GLY 97 HA2 -0.03 0.26 0.79 -0.51 4.01 4.52 2fqhA4 GLY 97 HA3 -0.14 -0.02 0.17 -0.51 4.01 3.51 2fqhA4 PRO 98 HA -0.06 0.02 0.42 -0.51 4.44 4.31 2fqhA4 PRO 98 HB3 -0.00 0.03 -0.06 -0.04 2.02 1.94 2fqhA4 PRO 98 HG3 0.03 0.07 -0.01 -0.04 2.03 2.08 2fqhA4 PRO 98 HD3 0.06 0.47 0.05 -0.04 3.65 4.20 2fqhA4 PRO 98 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.18 2fqhA4 PRO 98 HG2 0.02 -0.01 0.06 -0.04 2.03 2.05 2fqhA4 PRO 98 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 2fqhA4 GLY 99 H -0.07 0.17 0.19 -0.55 8.43 8.17 2fqhA4 GLY 99 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.72 2fqhA4 GLY 99 HA3 -0.05 0.10 0.35 -0.51 4.01 3.90 2fqhA4 ALA 100 H -0.00 0.06 0.23 -0.55 8.40 8.15 2fqhA4 ALA 100 HA 0.01 0.22 0.72 -0.75 4.34 4.53 2fqhA4 ALA 100 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2fqhA4 VAL 101 H 0.02 0.23 0.11 -0.55 8.24 8.06 2fqhA4 VAL 101 HA 0.03 0.10 0.28 -0.75 4.13 3.79 2fqhA4 VAL 101 HB 0.04 0.03 -0.01 -0.04 2.12 2.13 2fqhA4 VAL 101 HG13 0.02 0.03 -0.00 -0.04 0.97 0.98 2fqhA4 VAL 101 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2fqhA4 ILE 102 H 0.06 0.08 -0.43 -0.55 8.25 7.41 2fqhA4 ILE 102 HA 0.22 0.04 0.29 -0.75 4.18 3.98 2fqhA4 ILE 102 HB 0.08 -0.04 -0.00 -0.04 1.89 1.89 2fqhA4 ILE 102 HG13 0.05 0.06 -0.01 -0.04 1.21 1.27 2fqhA4 ILE 102 HG23 0.23 0.03 -0.23 -0.04 0.93 0.93 2fqhA4 ILE 102 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 2fqhA4 ILE 102 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.45 2fqhA4 LYS 103 H 0.04 0.61 -0.34 -0.55 8.42 8.18 2fqhA4 LYS 103 HA -0.05 0.03 0.30 -0.75 4.32 3.84 2fqhA4 LYS 103 HB3 -0.05 -0.00 -0.05 -0.04 1.79 1.65 2fqhA4 LYS 103 HG3 -0.02 -0.19 0.09 -0.04 1.46 1.30 2fqhA4 LYS 103 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 2fqhA4 LYS 103 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2fqhA4 LYS 103 HB2 -0.02 0.12 -0.05 -0.04 1.87 1.88 2fqhA4 LYS 103 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.34 2fqhA4 LYS 103 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.54 2fqhA4 LYS 103 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.89 2fqhA4 GLU 104 H 0.03 0.44 -0.31 -0.55 8.60 8.21 2fqhA4 GLU 104 HA -0.02 0.05 0.33 -0.75 4.29 3.89 2fqhA4 GLU 104 HB3 0.05 0.22 0.13 -0.04 1.99 2.35 2fqhA4 GLU 104 HG3 0.03 -0.06 -0.11 -0.04 2.34 2.15 2fqhA4 GLU 104 HB2 0.02 -0.04 -0.05 -0.04 2.09 1.97 2fqhA4 GLU 104 HG2 0.03 -0.04 -0.23 -0.04 2.34 2.06 2fqhA4 PHE 105 H 0.18 0.32 -0.10 -0.55 8.34 8.19 2fqhA4 PHE 105 HA 0.01 -0.02 0.31 -0.75 4.62 4.17 2fqhA4 PHE 105 HB3 0.00 0.06 0.16 -0.04 3.06 3.25 2fqhA4 PHE 105 HD2 0.00 -0.05 -0.04 -0.04 7.28 7.15 2fqhA4 PHE 105 HE2 0.00 -0.06 -0.10 -0.04 7.38 7.18 2fqhA4 PHE 105 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 2fqhA4 PHE 105 HB2 0.00 -0.05 0.07 -0.04 3.15 3.13 2fqhA4 LYS 106 H -0.48 0.38 -0.65 -0.55 8.42 7.11 2fqhA4 LYS 106 HA -0.99 -0.04 0.25 -0.75 4.32 2.78 2fqhA4 LYS 106 HB3 -0.34 -0.05 0.05 -0.04 1.79 1.41 2fqhA4 LYS 106 HG3 -0.27 -0.02 0.06 -0.04 1.46 1.20 2fqhA4 LYS 106 HD3 -0.32 -0.03 -0.06 -0.04 1.68 1.23 2fqhA4 LYS 106 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.80 2fqhA4 LYS 106 HB2 -0.27 0.20 0.01 -0.04 1.87 1.77 2fqhA4 LYS 106 HG2 -1.10 -0.04 -0.03 -0.04 1.46 0.24 2fqhA4 LYS 106 HD2 -0.23 0.01 -0.02 -0.04 1.69 1.41 2fqhA4 LYS 106 HE2 -0.02 -0.06 -0.13 -0.04 2.99 2.74 2fqhA4 ILE 107 H -0.11 0.95 -0.53 -0.55 8.25 8.01 2fqhA4 ILE 107 HA -0.03 0.02 0.35 -0.75 4.18 3.76 2fqhA4 ILE 107 HB 0.02 0.02 0.06 -0.04 1.89 1.95 2fqhA4 ILE 107 HG13 0.13 -0.38 0.16 -0.04 1.21 1.07 2fqhA4 ILE 107 HG23 0.05 -0.07 0.02 -0.04 0.93 0.89 2fqhA4 ILE 107 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 2fqhA4 ILE 107 HG12 0.16 0.13 0.19 -0.04 1.49 1.93 2fqhA4 THR 108 H -0.03 0.08 -0.52 -0.55 8.28 7.26 2fqhA4 THR 108 HA -0.01 0.11 0.47 -0.75 4.39 4.21 2fqhA4 THR 108 HB 0.03 0.23 -0.11 -0.04 4.32 4.43 2fqhA4 THR 108 HG23 0.04 -0.07 -0.08 -0.04 1.22 1.07 2fqhA4 ASP 109 H 0.09 0.11 0.06 -0.55 8.40 8.12 2fqhA4 ASP 109 HA 0.11 0.06 0.19 -0.75 4.63 4.24 2fqhA4 ASP 109 HB3 0.30 -0.02 0.06 -0.04 2.70 3.00 2fqhA4 ASP 109 HB2 0.38 0.21 0.16 -0.04 2.71 3.42