============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 10.613 -2.839 -7.211 -99.200 -91.000 TYR 17 0.840 2.133 -7.202 -4.930 -99.200 -91.000 PHE 37 1.000 -12.319 -9.063 9.299 -99.200 -91.000 PHE 38 1.000 -16.113 -6.886 2.288 -99.200 -91.000 PHE 50 1.000 2.786 3.266 9.980 -99.200 -91.000 TYR 51 0.840 1.187 3.168 3.452 -99.200 -91.000 PHE 54 1.000 -4.773 4.080 4.358 -99.200 -91.000 PHE 67 1.000 7.552 12.131 1.996 -99.200 -91.000 TYR 69 0.840 10.562 7.803 5.762 -99.200 -91.000 PHE 71 1.000 11.446 3.201 5.380 -99.200 -91.000 TYR 73 0.840 14.918 4.147 10.710 -99.200 -91.000 HIS 83 0.900 1.834 8.163 -8.045 -99.200 -91.000 TYR 93 0.840 -8.420 5.868 -1.194 -99.200 -91.000 TRP 94 1.040 -4.369 1.732 -7.979 -99.200 -91.000 TRP6 94 1.020 -3.513 -0.095 -9.182 -99.200 -91.000 PHE 96 1.000 1.084 2.288 -9.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA7 LEU 26 H 0.05 0.15 0.12 -0.55 8.37 8.14 1xfqA7 LEU 26 HA 0.05 -0.08 0.19 -0.75 4.35 3.75 1xfqA7 LEU 26 HB2 0.03 0.01 0.03 -0.04 1.64 1.68 1xfqA7 LEU 26 HB3 0.04 -0.11 0.03 -0.04 1.64 1.55 1xfqA7 LEU 26 HG 0.02 0.03 0.06 -0.04 1.64 1.71 1xfqA7 LEU 26 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 1xfqA7 LEU 26 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1xfqA7 ALA 27 H 0.07 0.03 0.02 -0.55 8.40 7.96 1xfqA7 ALA 27 HA 0.05 -0.10 0.33 -0.75 4.34 3.87 1xfqA7 ALA 27 HB3 0.02 0.11 -0.22 -0.04 1.41 1.28 1xfqA7 PHE 28 H 0.05 0.05 0.07 -0.55 8.34 7.95 1xfqA7 PHE 28 HA 0.04 0.18 0.54 -0.75 4.62 4.62 1xfqA7 PHE 28 HB2 0.04 0.19 -0.14 -0.04 3.15 3.19 1xfqA7 PHE 28 HB3 0.05 -0.18 0.03 -0.04 3.06 2.93 1xfqA7 PHE 28 HD2 0.06 0.14 0.07 -0.04 7.28 7.51 1xfqA7 PHE 28 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.35 1xfqA7 PHE 28 HZ 0.06 -0.02 0.03 -0.04 7.32 7.34 1xfqA7 GLY 29 H 0.29 0.10 0.12 -0.55 8.43 8.40 1xfqA7 GLY 29 HA2 0.01 0.16 0.72 -0.51 4.01 4.39 1xfqA7 GLY 29 HA3 0.14 0.13 0.51 -0.51 4.01 4.28 1xfqA7 ALA 30 H -0.25 0.20 0.13 -0.55 8.40 7.93 1xfqA7 ALA 30 HA -0.38 0.34 1.19 -0.75 4.34 4.74 1xfqA7 ALA 30 HB3 -0.25 -0.00 0.12 -0.04 1.41 1.24 1xfqA7 ILE 31 H -0.16 0.66 0.29 -0.55 8.25 8.49 1xfqA7 ILE 31 HA -0.21 0.12 1.17 -0.75 4.18 4.50 1xfqA7 ILE 31 HB 0.23 -0.04 -0.04 -0.04 1.89 2.00 1xfqA7 ILE 31 HG12 -0.07 0.39 0.14 -0.04 1.49 1.91 1xfqA7 ILE 31 HG13 0.18 -0.09 -0.09 -0.04 1.21 1.18 1xfqA7 ILE 31 HG23 0.05 0.03 0.07 -0.04 0.93 1.04 1xfqA7 ILE 31 HD13 -0.09 -0.04 -0.39 -0.04 0.88 0.31 1xfqA7 GLN 32 H -0.52 0.75 0.38 -0.55 8.47 8.53 1xfqA7 GLN 32 HA -0.85 0.13 1.07 -0.75 4.36 3.96 1xfqA7 GLN 32 HB2 -1.26 0.05 -0.00 -0.04 2.15 0.90 1xfqA7 GLN 32 HB3 -3.84 -0.01 0.03 -0.04 2.02 -1.84 1xfqA7 GLN 32 HG2 -0.88 0.03 0.10 -0.04 2.40 1.61 1xfqA7 GLN 32 HG3 -0.52 -0.19 0.28 -0.04 2.39 1.91 1xfqA7 GLN 32 HE21 0.07 0.03 -0.04 -0.04 6.97 6.99 1xfqA7 GLN 32 HE22 -0.22 -0.01 -0.05 -0.04 7.69 7.37 1xfqA7 LEU 33 H -0.24 0.54 0.26 -0.55 8.37 8.38 1xfqA7 LEU 33 HA -0.14 -0.02 1.08 -0.75 4.35 4.51 1xfqA7 LEU 33 HB2 -0.04 0.17 0.15 -0.04 1.64 1.88 1xfqA7 LEU 33 HB3 -0.10 -0.11 -0.00 -0.04 1.64 1.39 1xfqA7 LEU 33 HG -0.07 0.05 0.04 -0.04 1.64 1.63 1xfqA7 LEU 33 HD13 0.09 -0.02 -0.29 -0.04 0.93 0.67 1xfqA7 LEU 33 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.59 1xfqA7 ASP 34 H -0.02 0.71 0.40 -0.55 8.40 8.95 1xfqA7 ASP 34 HA 0.04 0.04 1.18 -0.75 4.63 5.14 1xfqA7 ASP 34 HB2 0.04 -0.01 0.14 -0.04 2.71 2.83 1xfqA7 ASP 34 HB3 -0.02 0.24 0.21 -0.04 2.70 3.08 1xfqA7 GLY 35 H 0.29 0.22 0.07 -0.55 8.43 8.46 1xfqA7 GLY 35 HA2 0.47 0.15 0.48 -0.51 4.01 4.60 1xfqA7 GLY 35 HA3 0.23 0.07 0.32 -0.51 4.01 4.13 1xfqA7 ASP 36 H 0.13 -0.08 -0.91 -0.55 8.40 7.00 1xfqA7 ASP 36 HA 0.09 0.23 0.75 -0.75 4.63 4.94 1xfqA7 ASP 36 HB2 0.05 -0.07 -0.00 -0.04 2.71 2.65 1xfqA7 ASP 36 HB3 0.05 0.07 0.04 -0.04 2.70 2.82 1xfqA7 GLY 37 H 0.11 0.20 -0.08 -0.55 8.43 8.11 1xfqA7 GLY 37 HA2 0.05 0.03 0.20 -0.51 4.01 3.77 1xfqA7 GLY 37 HA3 0.05 0.21 0.71 -0.51 4.01 4.47 1xfqA7 ASN 38 H -0.01 -0.09 0.06 -0.55 8.53 7.95 1xfqA7 ASN 38 HA -0.08 0.24 0.90 -0.75 4.76 5.07 1xfqA7 ASN 38 HB2 -0.11 -0.13 0.06 -0.04 2.88 2.66 1xfqA7 ASN 38 HB3 -0.14 0.28 0.06 -0.04 2.79 2.96 1xfqA7 ASN 38 HD21 -0.07 -0.29 -0.99 -0.04 7.03 5.64 1xfqA7 ASN 38 HD22 -0.14 0.54 -0.07 -0.04 7.74 8.03 1xfqA7 ILE 39 H -0.08 0.33 0.26 -0.55 8.25 8.21 1xfqA7 ILE 39 HA -0.09 0.05 0.94 -0.75 4.18 4.33 1xfqA7 ILE 39 HB -0.07 -0.14 0.26 -0.04 1.89 1.90 1xfqA7 ILE 39 HG12 -0.08 0.06 -0.04 -0.04 1.49 1.39 1xfqA7 ILE 39 HG13 -0.09 0.06 -0.19 -0.04 1.21 0.95 1xfqA7 ILE 39 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 1xfqA7 ILE 39 HD13 -0.08 0.01 -0.18 -0.04 0.88 0.59 1xfqA7 LEU 40 H -0.13 0.36 0.42 -0.55 8.37 8.47 1xfqA7 LEU 40 HA -0.07 0.19 0.69 -0.75 4.35 4.41 1xfqA7 LEU 40 HB2 -0.11 -0.05 -0.01 -0.04 1.64 1.42 1xfqA7 LEU 40 HB3 -0.20 0.10 0.13 -0.04 1.64 1.62 1xfqA7 LEU 40 HG -0.08 -0.02 -0.10 -0.04 1.64 1.40 1xfqA7 LEU 40 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 1xfqA7 LEU 40 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 1xfqA7 GLN 41 H -0.19 0.53 0.35 -0.55 8.47 8.62 1xfqA7 GLN 41 HA -0.05 0.10 0.66 -0.75 4.36 4.32 1xfqA7 GLN 41 HB2 -0.09 0.14 -0.20 -0.04 2.15 1.97 1xfqA7 GLN 41 HB3 -0.20 -0.07 0.01 -0.04 2.02 1.73 1xfqA7 GLN 41 HG2 -0.04 -0.01 -0.14 -0.04 2.40 2.17 1xfqA7 GLN 41 HG3 -0.02 0.05 0.11 -0.04 2.39 2.49 1xfqA7 GLN 41 HE21 -0.00 0.05 0.01 -0.04 6.97 6.98 1xfqA7 GLN 41 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1xfqA7 TYR 42 H 0.05 0.26 0.19 -0.55 8.29 8.24 1xfqA7 TYR 42 HA -0.11 0.13 1.09 -0.75 4.56 4.92 1xfqA7 TYR 42 HB2 -0.09 -0.04 -0.07 -0.04 3.06 2.82 1xfqA7 TYR 42 HB3 -0.06 -0.01 0.08 -0.04 2.98 2.95 1xfqA7 TYR 42 HD2 -0.06 -0.07 -0.19 -0.04 7.15 6.79 1xfqA7 TYR 42 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.74 1xfqA7 ASN 43 H -0.49 0.69 0.32 -0.55 8.53 8.50 1xfqA7 ASN 43 HA -0.08 0.09 0.77 -0.75 4.76 4.78 1xfqA7 ASN 43 HB2 -0.23 0.00 0.36 -0.04 2.88 2.97 1xfqA7 ASN 43 HB3 -0.07 -0.04 0.08 -0.04 2.79 2.71 1xfqA7 ASN 43 HD21 0.00 0.51 0.09 -0.04 7.03 7.60 1xfqA7 ASN 43 HD22 0.37 -0.03 -0.07 -0.04 7.74 7.97 1xfqA7 ALA 44 H 0.02 0.26 0.17 -0.55 8.40 8.31 1xfqA7 ALA 44 HA 0.24 0.12 0.51 -0.75 4.34 4.46 1xfqA7 ALA 44 HB3 0.17 -0.01 0.08 -0.04 1.41 1.61 1xfqA7 ALA 45 H 0.04 0.13 0.13 -0.55 8.40 8.15 1xfqA7 ALA 45 HA 0.04 0.25 0.66 -0.75 4.34 4.53 1xfqA7 ALA 45 HB3 0.03 0.09 -0.15 -0.04 1.41 1.34 1xfqA7 GLU 46 H 0.03 0.35 -0.01 -0.55 8.60 8.43 1xfqA7 GLU 46 HA 0.02 0.16 0.83 -0.75 4.29 4.55 1xfqA7 GLU 46 HB2 0.03 -0.03 -0.18 -0.04 2.09 1.87 1xfqA7 GLU 46 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 1xfqA7 GLU 46 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 1xfqA7 GLU 46 HG3 0.02 0.02 -0.08 -0.04 2.34 2.25 1xfqA7 GLY 47 H 0.02 0.20 -0.11 -0.55 8.43 7.99 1xfqA7 GLY 47 HA2 0.02 0.03 0.34 -0.51 4.01 3.88 1xfqA7 GLY 47 HA3 0.02 0.13 0.47 -0.51 4.01 4.11 1xfqA7 ASP 48 H 0.02 0.55 -0.55 -0.55 8.40 7.88 1xfqA7 ASP 48 HA 0.02 0.05 0.52 -0.75 4.63 4.46 1xfqA7 ASP 48 HB2 0.03 0.05 0.13 -0.04 2.71 2.87 1xfqA7 ASP 48 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 1xfqA7 ILE 49 H 0.02 0.18 0.09 -0.55 8.25 8.00 1xfqA7 ILE 49 HA 0.02 0.22 0.73 -0.75 4.18 4.40 1xfqA7 ILE 49 HB 0.01 0.03 0.20 -0.04 1.89 2.10 1xfqA7 ILE 49 HG12 0.01 0.05 0.11 -0.04 1.49 1.63 1xfqA7 ILE 49 HG13 0.01 -0.01 0.04 -0.04 1.21 1.21 1xfqA7 ILE 49 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1xfqA7 ILE 49 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1xfqA7 THR 50 H 0.02 0.17 -0.42 -0.55 8.28 7.51 1xfqA7 THR 50 HA 0.02 0.11 0.65 -0.75 4.39 4.41 1xfqA7 THR 50 HB 0.03 0.05 0.21 -0.04 4.32 4.56 1xfqA7 THR 50 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 1xfqA7 GLY 51 H 0.01 0.46 0.07 -0.55 8.43 8.42 1xfqA7 GLY 51 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 1xfqA7 GLY 51 HA3 0.01 0.19 0.95 -0.51 4.01 4.65 1xfqA7 ARG 52 H -0.00 0.24 0.15 -0.55 8.46 8.30 1xfqA7 ARG 52 HA 0.00 0.15 0.81 -0.75 4.34 4.54 1xfqA7 ARG 52 HB2 -0.02 0.01 -0.06 -0.04 1.90 1.79 1xfqA7 ARG 52 HB3 -0.02 0.05 0.09 -0.04 1.80 1.89 1xfqA7 ARG 52 HG2 -0.01 0.07 -0.11 -0.04 1.67 1.58 1xfqA7 ARG 52 HG3 -0.01 -0.12 -0.36 -0.04 1.67 1.14 1xfqA7 ARG 52 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.11 1xfqA7 ARG 52 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1xfqA7 ASP 53 H -0.01 0.12 0.10 -0.55 8.40 8.06 1xfqA7 ASP 53 HA 0.02 0.26 0.83 -0.75 4.63 4.98 1xfqA7 ASP 53 HB2 0.03 -0.05 0.10 -0.04 2.71 2.74 1xfqA7 ASP 53 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1xfqA7 PRO 54 HA -0.12 0.14 0.32 -0.51 4.44 4.27 1xfqA7 PRO 54 HB2 -0.27 -0.14 -0.02 -0.04 2.28 1.81 1xfqA7 PRO 54 HB3 -0.27 0.09 0.08 -0.04 2.02 1.88 1xfqA7 PRO 54 HG2 -0.38 -0.11 0.11 -0.04 2.03 1.61 1xfqA7 PRO 54 HG3 -0.97 0.08 0.06 -0.04 2.03 1.16 1xfqA7 PRO 54 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1xfqA7 PRO 54 HD3 -0.06 0.26 0.17 -0.04 3.65 3.98 1xfqA7 LYS 55 H -0.12 0.03 -0.17 -0.55 8.42 7.61 1xfqA7 LYS 55 HA -0.08 -0.06 0.24 -0.75 4.32 3.67 1xfqA7 LYS 55 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 1xfqA7 LYS 55 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.66 1xfqA7 LYS 55 HG2 -0.05 0.04 -0.54 -0.04 1.46 0.87 1xfqA7 LYS 55 HG3 -0.05 0.16 0.02 -0.04 1.46 1.55 1xfqA7 LYS 55 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1xfqA7 LYS 55 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1xfqA7 LYS 55 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1xfqA7 LYS 55 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1xfqA7 GLN 56 H -0.12 -0.14 -0.15 -0.55 8.47 7.52 1xfqA7 GLN 56 HA -0.08 0.21 0.66 -0.75 4.36 4.40 1xfqA7 GLN 56 HB2 -0.09 0.30 -0.27 -0.04 2.15 2.05 1xfqA7 GLN 56 HB3 -0.12 -0.26 -0.04 -0.04 2.02 1.55 1xfqA7 GLN 56 HG2 -0.09 -0.00 -0.27 -0.04 2.40 1.99 1xfqA7 GLN 56 HG3 -0.08 0.06 -0.01 -0.04 2.39 2.32 1xfqA7 GLN 56 HE21 -0.09 0.00 -0.07 -0.04 6.97 6.77 1xfqA7 GLN 56 HE22 -0.09 -0.01 -0.03 -0.04 7.69 7.52 1xfqA7 VAL 57 H -0.14 0.05 0.08 -0.55 8.24 7.68 1xfqA7 VAL 57 HA -0.10 0.25 0.69 -0.75 4.13 4.22 1xfqA7 VAL 57 HB -0.11 0.04 0.04 -0.04 2.12 2.04 1xfqA7 VAL 57 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 1xfqA7 VAL 57 HG23 -0.10 0.00 -0.00 -0.04 0.95 0.81 1xfqA7 ILE 58 H -0.15 -0.17 -0.02 -0.55 8.25 7.36 1xfqA7 ILE 58 HA -0.09 0.03 0.24 -0.75 4.18 3.60 1xfqA7 ILE 58 HB -0.05 -0.00 0.03 -0.04 1.89 1.82 1xfqA7 ILE 58 HG12 -0.15 -0.27 0.04 -0.04 1.49 1.07 1xfqA7 ILE 58 HG13 -0.08 0.17 -0.26 -0.04 1.21 1.00 1xfqA7 ILE 58 HG23 -0.25 -0.00 -0.02 -0.04 0.93 0.61 1xfqA7 ILE 58 HD13 -0.10 0.01 -0.00 -0.04 0.88 0.76 1xfqA7 GLY 59 H -0.05 0.05 -0.01 -0.55 8.43 7.87 1xfqA7 GLY 59 HA2 -0.03 0.11 0.28 -0.51 4.01 3.86 1xfqA7 GLY 59 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 1xfqA7 LYS 60 H -0.06 0.03 0.04 -0.55 8.42 7.88 1xfqA7 LYS 60 HA -0.04 0.18 0.76 -0.75 4.32 4.47 1xfqA7 LYS 60 HB2 -0.07 0.26 0.01 -0.04 1.87 2.03 1xfqA7 LYS 60 HB3 -0.07 -0.28 0.25 -0.04 1.79 1.65 1xfqA7 LYS 60 HG2 -0.08 0.03 0.02 -0.04 1.46 1.38 1xfqA7 LYS 60 HG3 -0.06 -0.11 -0.25 -0.04 1.46 1.00 1xfqA7 LYS 60 HD2 -0.07 -0.02 -0.13 -0.04 1.69 1.43 1xfqA7 LYS 60 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1xfqA7 LYS 60 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.88 1xfqA7 LYS 60 HE3 -0.07 0.09 -0.02 -0.04 2.99 2.95 1xfqA7 ASN 61 H -0.01 0.29 0.17 -0.55 8.53 8.44 1xfqA7 ASN 61 HA -0.20 0.10 0.85 -0.75 4.76 4.75 1xfqA7 ASN 61 HB2 0.02 -0.03 0.02 -0.04 2.88 2.86 1xfqA7 ASN 61 HB3 0.01 0.05 -0.10 -0.04 2.79 2.71 1xfqA7 ASN 61 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 1xfqA7 ASN 61 HD22 0.06 0.00 0.05 -0.04 7.74 7.81 1xfqA7 PHE 62 H -0.45 0.20 -0.06 -0.55 8.34 7.48 1xfqA7 PHE 62 HA -0.09 0.07 0.52 -0.75 4.62 4.37 1xfqA7 PHE 62 HB2 -0.10 0.11 -0.25 -0.04 3.15 2.88 1xfqA7 PHE 62 HB3 -0.13 0.03 -0.00 -0.04 3.06 2.91 1xfqA7 PHE 62 HD2 -0.03 0.05 -0.04 -0.04 7.28 7.21 1xfqA7 PHE 62 HE2 -0.00 0.18 0.02 -0.04 7.38 7.54 1xfqA7 PHE 62 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1xfqA7 PHE 63 H -0.21 0.20 0.02 -0.55 8.34 7.80 1xfqA7 PHE 63 HA -0.05 0.20 0.60 -0.75 4.62 4.61 1xfqA7 PHE 63 HB2 -0.13 0.03 0.08 -0.04 3.15 3.08 1xfqA7 PHE 63 HB3 -0.07 0.03 0.17 -0.04 3.06 3.15 1xfqA7 PHE 63 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.17 1xfqA7 PHE 63 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.29 1xfqA7 PHE 63 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 1xfqA7 LYS 64 H -0.60 0.13 -0.50 -0.55 8.42 6.89 1xfqA7 LYS 64 HA -0.06 0.19 0.98 -0.75 4.32 4.67 1xfqA7 LYS 64 HB2 -0.43 -0.08 -0.04 -0.04 1.87 1.28 1xfqA7 LYS 64 HB3 -0.24 -0.00 0.12 -0.04 1.79 1.63 1xfqA7 LYS 64 HG2 -0.04 0.01 0.04 -0.04 1.46 1.44 1xfqA7 LYS 64 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.32 1xfqA7 LYS 64 HD2 0.07 0.24 -0.40 -0.04 1.69 1.57 1xfqA7 LYS 64 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1xfqA7 LYS 64 HE2 0.25 -0.08 -0.05 -0.04 2.99 3.06 1xfqA7 LYS 64 HE3 0.12 0.10 -0.12 -0.04 2.99 3.05 1xfqA7 ASP 65 H 0.04 0.15 -0.06 -0.55 8.40 7.98 1xfqA7 ASP 65 HA 0.12 0.11 0.41 -0.75 4.63 4.52 1xfqA7 ASP 65 HB2 0.07 0.06 0.05 -0.04 2.71 2.84 1xfqA7 ASP 65 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 1xfqA7 VAL 66 H 0.07 0.10 0.13 -0.55 8.24 7.98 1xfqA7 VAL 66 HA 0.05 -0.01 0.34 -0.75 4.13 3.76 1xfqA7 VAL 66 HB 0.05 0.25 0.42 -0.04 2.12 2.79 1xfqA7 VAL 66 HG13 0.03 -0.01 0.07 -0.04 0.97 1.02 1xfqA7 VAL 66 HG23 0.04 -0.03 -0.16 -0.04 0.95 0.75 1xfqA7 ALA 67 H 0.07 0.03 0.03 -0.55 8.40 7.98 1xfqA7 ALA 67 HA 0.05 0.10 0.57 -0.75 4.34 4.30 1xfqA7 ALA 67 HB3 0.14 0.04 -0.11 -0.04 1.41 1.43 1xfqA7 PRO 68 HA -0.06 0.08 0.48 -0.51 4.44 4.42 1xfqA7 PRO 68 HB2 -0.00 0.02 -0.13 -0.04 2.28 2.13 1xfqA7 PRO 68 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 1xfqA7 PRO 68 HG2 0.03 0.08 0.05 -0.04 2.03 2.15 1xfqA7 PRO 68 HG3 -0.08 0.09 0.04 -0.04 2.03 2.04 1xfqA7 PRO 68 HD2 0.06 -0.10 0.20 -0.04 3.68 3.80 1xfqA7 PRO 68 HD3 0.11 0.31 0.15 -0.04 3.65 4.18 1xfqA7 CYS 69 H -0.04 0.13 0.11 -0.55 8.50 8.16 1xfqA7 CYS 69 HA 0.01 0.06 0.47 -0.75 4.58 4.37 1xfqA7 CYS 69 HB2 -0.03 0.01 0.16 -0.04 2.97 3.07 1xfqA7 CYS 69 HB3 0.00 -0.04 -0.01 -0.04 2.97 2.88 1xfqA7 THR 70 H 0.03 0.24 0.20 -0.55 8.28 8.20 1xfqA7 THR 70 HA 0.07 0.12 0.51 -0.75 4.39 4.34 1xfqA7 THR 70 HB 0.06 0.06 0.07 -0.04 4.32 4.47 1xfqA7 THR 70 HG23 0.04 0.03 0.00 -0.04 1.22 1.25 1xfqA7 ASP 71 H 0.05 0.05 -0.11 -0.55 8.40 7.84 1xfqA7 ASP 71 HA 0.05 0.03 0.31 -0.75 4.63 4.26 1xfqA7 ASP 71 HB2 0.07 0.02 -0.24 -0.04 2.71 2.52 1xfqA7 ASP 71 HB3 0.22 0.03 0.12 -0.04 2.70 3.03 1xfqA7 SER 72 H 0.24 0.32 0.33 -0.55 8.46 8.80 1xfqA7 SER 72 HA 0.01 0.23 0.81 -0.75 4.49 4.78 1xfqA7 SER 72 HB2 -0.07 0.08 -0.13 -0.04 3.95 3.80 1xfqA7 SER 72 HB3 -0.34 -0.06 0.13 -0.04 3.93 3.62 1xfqA7 PRO 73 HA 0.17 0.14 0.37 -0.51 4.44 4.60 1xfqA7 PRO 73 HB2 0.05 -0.08 0.13 -0.04 2.28 2.33 1xfqA7 PRO 73 HB3 0.07 0.09 0.09 -0.04 2.02 2.23 1xfqA7 PRO 73 HG2 -0.00 0.05 -0.04 -0.04 2.03 2.00 1xfqA7 PRO 73 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 1xfqA7 PRO 73 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 1xfqA7 PRO 73 HD3 0.03 0.22 0.06 -0.04 3.65 3.91 1xfqA7 GLU 74 H -0.15 0.15 -0.86 -0.55 8.60 7.19 1xfqA7 GLU 74 HA -0.06 0.09 0.47 -0.75 4.29 4.03 1xfqA7 GLU 74 HB2 -0.17 0.04 0.01 -0.04 2.09 1.93 1xfqA7 GLU 74 HB3 -0.15 0.03 -0.00 -0.04 1.99 1.83 1xfqA7 GLU 74 HG2 -0.49 -0.04 -0.06 -0.04 2.34 1.71 1xfqA7 GLU 74 HG3 -0.61 0.02 -0.24 -0.04 2.34 1.46 1xfqA7 PHE 75 H -0.12 0.23 -0.10 -0.55 8.34 7.81 1xfqA7 PHE 75 HA -0.21 0.06 0.24 -0.75 4.62 3.95 1xfqA7 PHE 75 HB2 -0.11 0.01 0.08 -0.04 3.15 3.10 1xfqA7 PHE 75 HB3 -0.69 0.03 0.01 -0.04 3.06 2.36 1xfqA7 PHE 75 HD2 -0.17 0.08 0.11 -0.04 7.28 7.26 1xfqA7 PHE 75 HE2 -0.08 -0.03 0.05 -0.04 7.38 7.28 1xfqA7 PHE 75 HZ -0.07 0.01 0.01 -0.04 7.32 7.23 1xfqA7 TYR 76 H -0.15 0.15 0.10 -0.55 8.29 7.83 1xfqA7 TYR 76 HA 0.08 0.04 0.39 -0.75 4.56 4.31 1xfqA7 TYR 76 HB2 0.16 0.02 0.19 -0.04 3.06 3.39 1xfqA7 TYR 76 HB3 0.13 0.05 0.01 -0.04 2.98 3.14 1xfqA7 TYR 76 HD2 0.05 0.03 -0.15 -0.04 7.15 7.04 1xfqA7 TYR 76 HE2 -0.19 0.03 -0.07 -0.04 6.85 6.57 1xfqA7 GLY 77 H 0.27 0.28 0.13 -0.55 8.43 8.56 1xfqA7 GLY 77 HA2 -0.07 0.13 0.44 -0.51 4.01 4.01 1xfqA7 GLY 77 HA3 0.05 0.01 0.30 -0.51 4.01 3.87 1xfqA7 LYS 78 H 0.02 0.48 -0.11 -0.55 8.42 8.25 1xfqA7 LYS 78 HA 0.04 0.27 0.55 -0.75 4.32 4.43 1xfqA7 LYS 78 HB2 -0.00 0.22 0.32 -0.04 1.87 2.38 1xfqA7 LYS 78 HB3 -0.00 -0.12 0.20 -0.04 1.79 1.84 1xfqA7 LYS 78 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 1xfqA7 LYS 78 HG3 -0.04 0.01 -0.19 -0.04 1.46 1.20 1xfqA7 LYS 78 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1xfqA7 LYS 78 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1xfqA7 LYS 78 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xfqA7 LYS 78 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xfqA7 PHE 79 H 0.28 0.38 -0.01 -0.55 8.34 8.45 1xfqA7 PHE 79 HA 0.02 0.04 0.24 -0.75 4.62 4.17 1xfqA7 PHE 79 HB2 0.31 0.10 0.03 -0.04 3.15 3.55 1xfqA7 PHE 79 HB3 0.15 -0.01 0.06 -0.04 3.06 3.22 1xfqA7 PHE 79 HD2 0.00 0.01 -0.10 -0.04 7.28 7.15 1xfqA7 PHE 79 HE2 -0.04 0.04 -0.13 -0.04 7.38 7.21 1xfqA7 PHE 79 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1xfqA7 LYS 80 H 0.12 0.29 -0.14 -0.55 8.42 8.13 1xfqA7 LYS 80 HA -0.12 0.09 0.33 -0.75 4.32 3.87 1xfqA7 LYS 80 HB2 0.08 -0.02 0.12 -0.04 1.87 2.00 1xfqA7 LYS 80 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 1xfqA7 LYS 80 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.36 1xfqA7 LYS 80 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1xfqA7 LYS 80 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1xfqA7 LYS 80 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1xfqA7 LYS 80 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xfqA7 LYS 80 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1xfqA7 GLU 81 H -0.04 0.31 -0.37 -0.55 8.60 7.95 1xfqA7 GLU 81 HA -0.06 0.09 0.51 -0.75 4.29 4.07 1xfqA7 GLU 81 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 1xfqA7 GLU 81 HB3 -0.03 0.23 0.15 -0.04 1.99 2.31 1xfqA7 GLU 81 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 1xfqA7 GLU 81 HG3 -0.03 0.00 -0.10 -0.04 2.34 2.17 1xfqA7 GLY 82 H -0.14 0.41 -0.11 -0.55 8.43 8.05 1xfqA7 GLY 82 HA2 -0.14 0.07 0.31 -0.51 4.01 3.75 1xfqA7 GLY 82 HA3 -0.27 0.05 0.29 -0.51 4.01 3.57 1xfqA7 VAL 83 H -0.48 0.60 -0.16 -0.55 8.24 7.64 1xfqA7 VAL 83 HA -0.45 -0.04 0.44 -0.75 4.13 3.33 1xfqA7 VAL 83 HB -0.30 0.10 0.18 -0.04 2.12 2.05 1xfqA7 VAL 83 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1xfqA7 VAL 83 HG23 -0.96 0.07 0.07 -0.04 0.95 0.09 1xfqA7 ALA 84 H -0.14 0.37 -0.18 -0.55 8.40 7.90 1xfqA7 ALA 84 HA -0.02 0.06 0.24 -0.75 4.34 3.86 1xfqA7 ALA 84 HB3 -0.03 0.00 0.10 -0.04 1.41 1.43 1xfqA7 SER 85 H -0.07 0.43 -0.34 -0.55 8.46 7.94 1xfqA7 SER 85 HA -0.01 0.05 0.62 -0.75 4.49 4.40 1xfqA7 SER 85 HB2 -0.03 0.09 0.09 -0.04 3.95 4.06 1xfqA7 SER 85 HB3 -0.04 -0.07 0.00 -0.04 3.93 3.78 1xfqA7 GLY 86 H -0.00 0.28 -0.41 -0.55 8.43 7.75 1xfqA7 GLY 86 HA2 0.15 0.03 0.33 -0.51 4.01 4.01 1xfqA7 GLY 86 HA3 0.07 0.14 0.64 -0.51 4.01 4.34 1xfqA7 ASN 87 H 0.06 0.21 -0.19 -0.55 8.53 8.07 1xfqA7 ASN 87 HA 0.26 0.05 0.48 -0.75 4.76 4.79 1xfqA7 ASN 87 HB2 0.09 -0.04 0.12 -0.04 2.88 3.00 1xfqA7 ASN 87 HB3 0.09 0.17 -0.02 -0.04 2.79 2.99 1xfqA7 ASN 87 HD21 0.05 0.09 -0.47 -0.04 7.03 6.66 1xfqA7 ASN 87 HD22 0.03 0.04 -0.14 -0.04 7.74 7.63 1xfqA7 LEU 88 H 0.06 0.16 0.03 -0.55 8.37 8.08 1xfqA7 LEU 88 HA -0.04 0.10 0.66 -0.75 4.35 4.32 1xfqA7 LEU 88 HB2 -0.81 0.05 -0.08 -0.04 1.64 0.76 1xfqA7 LEU 88 HB3 -0.24 -0.05 0.01 -0.04 1.64 1.32 1xfqA7 LEU 88 HG -0.17 -0.03 0.06 -0.04 1.64 1.46 1xfqA7 LEU 88 HD13 -0.27 -0.02 -0.08 -0.04 0.93 0.52 1xfqA7 LEU 88 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 1xfqA7 ASN 89 H 0.08 0.33 0.15 -0.55 8.53 8.55 1xfqA7 ASN 89 HA 0.19 0.46 1.12 -0.75 4.76 5.77 1xfqA7 ASN 89 HB2 0.14 -0.01 0.08 -0.04 2.88 3.05 1xfqA7 ASN 89 HB3 0.15 -0.14 -0.11 -0.04 2.79 2.65 1xfqA7 ASN 89 HD21 0.09 -0.03 0.02 -0.04 7.03 7.07 1xfqA7 ASN 89 HD22 0.06 0.01 0.07 -0.04 7.74 7.84 1xfqA7 THR 90 H 0.21 0.71 0.30 -0.55 8.28 8.95 1xfqA7 THR 90 HA 0.09 0.11 0.55 -0.75 4.39 4.39 1xfqA7 THR 90 HB 0.09 0.12 -0.16 -0.04 4.32 4.33 1xfqA7 THR 90 HG23 0.14 -0.00 -0.13 -0.04 1.22 1.18 1xfqA7 MET 91 H 0.04 0.22 0.15 -0.55 8.47 8.33 1xfqA7 MET 91 HA 0.10 0.51 1.01 -0.75 4.52 5.40 1xfqA7 MET 91 HB2 -0.15 -0.02 -0.05 -0.04 2.15 1.89 1xfqA7 MET 91 HB3 -0.67 -0.01 -0.01 -0.04 2.03 1.29 1xfqA7 MET 91 HG2 -0.09 0.01 0.15 -0.04 2.63 2.66 1xfqA7 MET 91 HG3 -0.24 0.01 -0.01 -0.04 2.56 2.28 1xfqA7 MET 91 HE3 -0.05 0.01 0.03 -0.04 2.10 2.05 1xfqA7 PHE 92 H 0.25 0.54 0.23 -0.55 8.34 8.81 1xfqA7 PHE 92 HA 0.04 0.19 0.99 -0.75 4.62 5.08 1xfqA7 PHE 92 HB2 0.08 0.01 -0.07 -0.04 3.15 3.13 1xfqA7 PHE 92 HB3 0.12 0.01 0.12 -0.04 3.06 3.27 1xfqA7 PHE 92 HD2 0.11 -0.04 -0.14 -0.04 7.28 7.16 1xfqA7 PHE 92 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.41 1xfqA7 PHE 92 HZ 0.04 -0.02 -0.00 -0.04 7.32 7.30 1xfqA7 GLU 93 H -0.50 0.22 0.15 -0.55 8.60 7.92 1xfqA7 GLU 93 HA 0.07 0.26 1.40 -0.75 4.29 5.27 1xfqA7 GLU 93 HB2 -0.05 0.04 -0.10 -0.04 2.09 1.94 1xfqA7 GLU 93 HB3 -0.03 -0.07 -0.03 -0.04 1.99 1.83 1xfqA7 GLU 93 HG2 -0.22 -0.04 0.11 -0.04 2.34 2.16 1xfqA7 GLU 93 HG3 -0.23 0.01 0.11 -0.04 2.34 2.19 1xfqA7 TYR 94 H 0.22 0.60 0.32 -0.55 8.29 8.88 1xfqA7 TYR 94 HA 0.01 0.14 0.82 -0.75 4.56 4.78 1xfqA7 TYR 94 HB2 0.30 0.01 -0.05 -0.04 3.06 3.28 1xfqA7 TYR 94 HB3 -0.04 -0.02 0.11 -0.04 2.98 2.99 1xfqA7 TYR 94 HD2 -0.51 -0.00 -0.21 -0.04 7.15 6.38 1xfqA7 TYR 94 HE2 -0.36 -0.02 -0.09 -0.04 6.85 6.34 1xfqA7 THR 95 H -0.45 0.20 0.13 -0.55 8.28 7.62 1xfqA7 THR 95 HA 0.04 0.17 0.83 -0.75 4.39 4.66 1xfqA7 THR 95 HB -0.20 -0.01 0.18 -0.04 4.32 4.25 1xfqA7 THR 95 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 1xfqA7 PHE 96 H 0.36 0.78 0.06 -0.55 8.34 8.99 1xfqA7 PHE 96 HA 0.38 0.04 0.50 -0.75 4.62 4.78 1xfqA7 PHE 96 HB2 0.22 -0.04 0.34 -0.04 3.15 3.63 1xfqA7 PHE 96 HB3 0.41 -0.00 0.10 -0.04 3.06 3.53 1xfqA7 PHE 96 HD2 0.30 0.21 0.09 -0.04 7.28 7.84 1xfqA7 PHE 96 HE2 0.07 -0.02 -0.01 -0.04 7.38 7.38 1xfqA7 PHE 96 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.15 1xfqA7 ASP 97 H -0.12 0.31 0.20 -0.55 8.40 8.24 1xfqA7 ASP 97 HA -0.02 0.11 0.54 -0.75 4.63 4.50 1xfqA7 ASP 97 HB2 -0.15 0.05 0.08 -0.04 2.71 2.64 1xfqA7 ASP 97 HB3 -0.28 -0.03 0.23 -0.04 2.70 2.58 1xfqA7 TYR 98 H 0.18 0.54 -0.08 -0.55 8.29 8.38 1xfqA7 TYR 98 HA 0.07 0.13 0.69 -0.75 4.56 4.69 1xfqA7 TYR 98 HB2 0.12 0.02 -0.08 -0.04 3.06 3.08 1xfqA7 TYR 98 HB3 0.07 -0.03 -0.01 -0.04 2.98 2.98 1xfqA7 TYR 98 HD2 0.23 -0.05 -0.14 -0.04 7.15 7.15 1xfqA7 TYR 98 HE2 0.25 -0.02 -0.04 -0.04 6.85 7.00 1xfqA7 GLN 99 H 0.15 0.12 0.09 -0.55 8.47 8.28 1xfqA7 GLN 99 HA 0.07 0.05 0.31 -0.75 4.36 4.04 1xfqA7 GLN 99 HB2 0.09 0.25 0.00 -0.04 2.15 2.45 1xfqA7 GLN 99 HB3 0.05 -0.15 0.24 -0.04 2.02 2.13 1xfqA7 GLN 99 HG2 0.06 0.03 0.03 -0.04 2.40 2.48 1xfqA7 GLN 99 HG3 0.11 -0.06 -0.18 -0.04 2.39 2.23 1xfqA7 GLN 99 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1xfqA7 GLN 99 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1xfqA7 MET 100 H 0.05 0.10 0.19 -0.55 8.47 8.26 1xfqA7 MET 100 HA 0.03 0.23 0.87 -0.75 4.52 4.90 1xfqA7 MET 100 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 1xfqA7 MET 100 HB3 0.02 0.03 0.13 -0.04 2.03 2.18 1xfqA7 MET 100 HG2 0.03 -0.08 -0.15 -0.04 2.63 2.38 1xfqA7 MET 100 HG3 0.02 0.00 -0.00 -0.04 2.56 2.54 1xfqA7 MET 100 HE3 0.01 -0.00 0.04 -0.04 2.10 2.11 1xfqA7 THR 101 H 0.06 0.07 0.02 -0.55 8.28 7.89 1xfqA7 THR 101 HA 0.05 0.25 0.89 -0.75 4.39 4.83 1xfqA7 THR 101 HB 0.05 -0.03 0.24 -0.04 4.32 4.55 1xfqA7 THR 101 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 1xfqA7 PRO 102 HA 0.14 0.42 0.57 -0.51 4.44 5.06 1xfqA7 PRO 102 HB2 0.06 -0.05 0.04 -0.04 2.28 2.28 1xfqA7 PRO 102 HB3 0.05 0.01 -0.09 -0.04 2.02 1.95 1xfqA7 PRO 102 HG2 0.03 0.01 0.04 -0.04 2.03 2.06 1xfqA7 PRO 102 HG3 0.03 0.05 -0.09 -0.04 2.03 1.98 1xfqA7 PRO 102 HD2 0.05 0.05 0.16 -0.04 3.68 3.89 1xfqA7 PRO 102 HD3 0.04 0.44 0.04 -0.04 3.65 4.14 1xfqA7 THR 103 H 0.24 0.35 0.30 -0.55 8.28 8.62 1xfqA7 THR 103 HA 0.15 0.11 0.66 -0.75 4.39 4.55 1xfqA7 THR 103 HB 0.28 -0.07 0.31 -0.04 4.32 4.81 1xfqA7 THR 103 HG23 0.15 -0.01 -0.12 -0.04 1.22 1.20 1xfqA7 LYS 104 H 0.14 0.33 0.14 -0.55 8.42 8.48 1xfqA7 LYS 104 HA 0.15 0.24 0.95 -0.75 4.32 4.91 1xfqA7 LYS 104 HB2 0.05 0.01 -0.03 -0.04 1.87 1.87 1xfqA7 LYS 104 HB3 0.07 0.01 0.14 -0.04 1.79 1.97 1xfqA7 LYS 104 HG2 0.04 -0.10 -0.31 -0.04 1.46 1.05 1xfqA7 LYS 104 HG3 0.00 -0.00 -0.22 -0.04 1.46 1.20 1xfqA7 LYS 104 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 1xfqA7 LYS 104 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1xfqA7 LYS 104 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.78 1xfqA7 LYS 104 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1xfqA7 VAL 105 H 0.25 0.67 0.32 -0.55 8.24 8.93 1xfqA7 VAL 105 HA 0.17 0.22 1.12 -0.75 4.13 4.89 1xfqA7 VAL 105 HB 0.25 -0.03 0.07 -0.04 2.12 2.36 1xfqA7 VAL 105 HG13 0.23 -0.02 -0.36 -0.04 0.97 0.78 1xfqA7 VAL 105 HG23 0.40 0.02 -0.04 -0.04 0.95 1.29 1xfqA7 LYS 106 H 0.17 0.51 0.44 -0.55 8.42 8.99 1xfqA7 LYS 106 HA 0.15 0.24 1.13 -0.75 4.32 5.09 1xfqA7 LYS 106 HB2 0.13 -0.05 0.13 -0.04 1.87 2.04 1xfqA7 LYS 106 HB3 0.10 0.02 -0.09 -0.04 1.79 1.78 1xfqA7 LYS 106 HG2 0.03 0.03 -0.11 -0.04 1.46 1.36 1xfqA7 LYS 106 HG3 0.06 -0.05 -0.03 -0.04 1.46 1.40 1xfqA7 LYS 106 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 1xfqA7 LYS 106 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.55 1xfqA7 LYS 106 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 1xfqA7 LYS 106 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1xfqA7 VAL 107 H 0.25 0.91 0.36 -0.55 8.24 9.21 1xfqA7 VAL 107 HA 0.29 0.27 0.94 -0.75 4.13 4.87 1xfqA7 VAL 107 HB 0.30 -0.03 0.02 -0.04 2.12 2.37 1xfqA7 VAL 107 HG13 0.38 -0.02 -0.03 -0.04 0.97 1.26 1xfqA7 VAL 107 HG23 0.33 -0.04 0.21 -0.04 0.95 1.40 1xfqA7 HIS 108 H 0.36 0.85 0.16 -0.55 8.41 9.23 1xfqA7 HIS 108 HA 0.15 0.34 1.26 -0.75 4.63 5.62 1xfqA7 HIS 108 HB2 0.08 -0.01 0.07 -0.04 3.26 3.36 1xfqA7 HIS 108 HB3 0.17 -0.09 0.23 -0.04 3.20 3.47 1xfqA7 HIS 108 HD2 0.08 0.20 -0.30 -0.04 6.97 6.90 1xfqA7 HIS 108 HE1 -0.14 0.01 -0.08 -0.04 7.75 7.49 1xfqA7 MET 109 H 0.34 0.84 0.21 -0.55 8.47 9.30 1xfqA7 MET 109 HA 0.29 0.38 0.97 -0.75 4.52 5.41 1xfqA7 MET 109 HB2 0.17 -0.09 -0.08 -0.04 2.15 2.11 1xfqA7 MET 109 HB3 0.18 -0.08 0.06 -0.04 2.03 2.15 1xfqA7 MET 109 HG2 0.16 -0.04 -0.18 -0.04 2.63 2.53 1xfqA7 MET 109 HG3 0.09 0.33 0.07 -0.04 2.56 3.01 1xfqA7 MET 109 HE3 -0.34 -0.01 -0.15 -0.04 2.10 1.56 1xfqA7 LYS 110 H 0.36 0.22 0.22 -0.55 8.42 8.67 1xfqA7 LYS 110 HA 0.22 0.19 1.20 -0.75 4.32 5.18 1xfqA7 LYS 110 HB2 0.05 0.14 -0.09 -0.04 1.87 1.93 1xfqA7 LYS 110 HB3 -0.05 -0.00 -0.23 -0.04 1.79 1.46 1xfqA7 LYS 110 HG2 0.09 0.01 -0.05 -0.04 1.46 1.47 1xfqA7 LYS 110 HG3 0.26 -0.16 -0.00 -0.04 1.46 1.52 1xfqA7 LYS 110 HD2 -0.63 -0.07 -0.07 -0.04 1.69 0.88 1xfqA7 LYS 110 HD3 -0.22 0.09 -0.14 -0.04 1.68 1.37 1xfqA7 LYS 110 HE2 -0.46 0.05 -0.12 -0.04 2.99 2.42 1xfqA7 LYS 110 HE3 -0.93 -0.02 -0.10 -0.04 2.99 1.90 1xfqA7 LYS 111 H 0.29 0.35 0.06 -0.55 8.42 8.57 1xfqA7 LYS 111 HA 0.20 0.05 0.84 -0.75 4.32 4.66 1xfqA7 LYS 111 HB2 0.43 -0.13 0.04 -0.04 1.87 2.16 1xfqA7 LYS 111 HB3 0.17 -0.00 0.07 -0.04 1.79 1.99 1xfqA7 LYS 111 HG2 0.01 0.21 -0.20 -0.04 1.46 1.44 1xfqA7 LYS 111 HG3 -0.13 -0.11 0.04 -0.04 1.46 1.22 1xfqA7 LYS 111 HD2 0.16 0.00 0.21 -0.04 1.69 2.02 1xfqA7 LYS 111 HD3 0.08 -0.02 0.02 -0.04 1.68 1.71 1xfqA7 LYS 111 HE2 0.01 -0.00 0.00 -0.04 2.99 2.97 1xfqA7 LYS 111 HE3 0.01 -0.13 0.08 -0.04 2.99 2.91 1xfqA7 ALA 112 H 0.08 0.55 0.33 -0.55 8.40 8.82 1xfqA7 ALA 112 HA 0.44 -0.01 0.31 -0.75 4.34 4.33 1xfqA7 ALA 112 HB3 0.19 -0.03 -0.00 -0.04 1.41 1.53 1xfqA7 LEU 113 H 0.14 0.07 0.14 -0.55 8.37 8.18 1xfqA7 LEU 113 HA 0.04 0.18 0.25 -0.75 4.35 4.06 1xfqA7 LEU 113 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1xfqA7 LEU 113 HB3 0.03 -0.05 0.04 -0.04 1.64 1.63 1xfqA7 LEU 113 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 1xfqA7 LEU 113 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 1xfqA7 LEU 113 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1xfqA7 SER 114 H 0.10 -0.10 -0.29 -0.55 8.46 7.62 1xfqA7 SER 114 HA 0.03 0.15 0.73 -0.75 4.49 4.65 1xfqA7 SER 114 HB2 0.06 -0.04 0.05 -0.04 3.95 3.98 1xfqA7 SER 114 HB3 0.03 0.04 -0.01 -0.04 3.93 3.95 1xfqA7 GLY 115 H 0.03 -0.10 -0.14 -0.55 8.43 7.67 1xfqA7 GLY 115 HA2 -0.05 0.13 0.24 -0.51 4.01 3.82 1xfqA7 GLY 115 HA3 -0.02 0.25 0.87 -0.51 4.01 4.60 1xfqA7 ASP 116 H -0.11 0.22 0.16 -0.55 8.40 8.12 1xfqA7 ASP 116 HA -0.09 0.03 0.33 -0.75 4.63 4.14 1xfqA7 ASP 116 HB2 -0.02 0.02 -0.14 -0.04 2.71 2.52 1xfqA7 ASP 116 HB3 -0.03 0.16 -0.06 -0.04 2.70 2.73 1xfqA7 SER 117 H -0.41 0.17 -0.12 -0.55 8.46 7.55 1xfqA7 SER 117 HA -0.19 -0.15 0.67 -0.75 4.49 4.07 1xfqA7 SER 117 HB2 -0.21 0.06 -0.09 -0.04 3.95 3.67 1xfqA7 SER 117 HB3 -0.12 0.14 -0.00 -0.04 3.93 3.91 1xfqA7 TYR 118 H 0.01 0.91 0.48 -0.55 8.29 9.13 1xfqA7 TYR 118 HA 0.19 0.19 1.02 -0.75 4.56 5.21 1xfqA7 TYR 118 HB2 0.14 -0.04 -0.07 -0.04 3.06 3.05 1xfqA7 TYR 118 HB3 0.14 0.11 -0.18 -0.04 2.98 3.01 1xfqA7 TYR 118 HD2 0.08 0.05 -0.08 -0.04 7.15 7.16 1xfqA7 TYR 118 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 1xfqA7 TRP 119 H 0.57 0.87 0.39 -0.55 7.97 9.25 1xfqA7 TRP 119 HA 0.01 0.06 0.88 -0.75 4.62 4.81 1xfqA7 TRP 119 HB2 0.22 -0.03 0.17 -0.04 3.23 3.56 1xfqA7 TRP 119 HB3 -0.01 0.00 0.07 -0.04 3.23 3.25 1xfqA7 TRP 119 HD1 0.07 0.17 0.01 -0.04 7.22 7.42 1xfqA7 TRP 119 HE1 0.03 -0.10 0.00 -0.04 10.20 10.09 1xfqA7 TRP 119 HE3 -0.64 0.01 -0.28 -0.04 7.59 6.63 1xfqA7 TRP 119 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 1xfqA7 TRP 119 HZ3 -0.23 0.00 -0.21 -0.04 7.13 6.65 1xfqA7 TRP 119 HH2 -0.01 0.02 -0.08 -0.04 7.19 7.08 1xfqA7 VAL 120 H 0.11 0.78 0.41 -0.55 8.24 8.99 1xfqA7 VAL 120 HA 0.17 0.16 0.81 -0.75 4.13 4.51 1xfqA7 VAL 120 HB 0.01 -0.07 0.31 -0.04 2.12 2.33 1xfqA7 VAL 120 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 1xfqA7 VAL 120 HG23 -0.12 0.01 -0.20 -0.04 0.95 0.60 1xfqA7 PHE 121 H 0.43 0.76 0.18 -0.55 8.34 9.16 1xfqA7 PHE 121 HA 0.17 0.23 1.18 -0.75 4.62 5.44 1xfqA7 PHE 121 HB2 0.16 0.07 0.33 -0.04 3.15 3.66 1xfqA7 PHE 121 HB3 0.13 -0.01 0.05 -0.04 3.06 3.20 1xfqA7 PHE 121 HD2 0.03 0.10 -0.01 -0.04 7.28 7.36 1xfqA7 PHE 121 HE2 -0.40 -0.02 -0.04 -0.04 7.38 6.88 1xfqA7 PHE 121 HZ -0.81 0.00 -0.05 -0.04 7.32 6.41 1xfqA7 VAL 122 H 0.22 0.88 0.40 -0.55 8.24 9.19 1xfqA7 VAL 122 HA 0.27 0.64 1.28 -0.75 4.13 5.56 1xfqA7 VAL 122 HB 0.25 -0.05 0.10 -0.04 2.12 2.37 1xfqA7 VAL 122 HG13 0.24 -0.00 -0.10 -0.04 0.97 1.07 1xfqA7 VAL 122 HG23 0.18 0.03 0.15 -0.04 0.95 1.27 1xfqA7 LYS 123 H 0.23 0.29 0.35 -0.55 8.42 8.74 1xfqA7 LYS 123 HA 0.34 0.13 0.57 -0.75 4.32 4.60 1xfqA7 LYS 123 HB2 0.07 -0.05 -0.02 -0.04 1.87 1.83 1xfqA7 LYS 123 HB3 -0.10 0.06 -0.07 -0.04 1.79 1.64 1xfqA7 LYS 123 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1xfqA7 LYS 123 HG3 0.20 -0.04 -0.59 -0.04 1.46 0.98 1xfqA7 LYS 123 HD2 0.07 -0.03 -0.11 -0.04 1.69 1.57 1xfqA7 LYS 123 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 1xfqA7 LYS 123 HE2 -0.17 0.02 -0.09 -0.04 2.99 2.71 1xfqA7 LYS 123 HE3 -0.23 0.01 -0.05 -0.04 2.99 2.67 1xfqA7 ARG 124 H 0.14 0.20 0.08 -0.55 8.46 8.32 1xfqA7 ARG 124 HA 0.14 0.23 1.06 -0.75 4.34 5.02 1xfqA7 ARG 124 HB2 0.11 0.06 0.12 -0.04 1.90 2.15 1xfqA7 ARG 124 HB3 0.18 -0.04 -0.02 -0.04 1.80 1.87 1xfqA7 ARG 124 HG2 0.38 -0.08 0.11 -0.04 1.67 2.04 1xfqA7 ARG 124 HG3 0.15 0.03 0.16 -0.04 1.67 1.97 1xfqA7 ARG 124 HD2 0.14 0.03 0.04 -0.04 3.22 3.39 1xfqA7 ARG 124 HD3 0.17 -0.02 -0.00 -0.04 3.22 3.33 1xfqA7 VAL 125 H 0.06 0.21 0.10 -0.55 8.24 8.06 1xfqA7 VAL 125 HA 0.01 0.14 0.33 -0.75 4.13 3.86 1xfqA7 VAL 125 HB -0.03 0.18 -0.27 -0.04 2.12 1.96 1xfqA7 VAL 125 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 1xfqA7 VAL 125 HG23 -0.02 0.00 0.00 -0.04 0.95 0.89