============================================================================= 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 10.646 -1.372 -11.852 -99.200 -91.000 TYR 17 0.840 2.875 -6.893 -5.590 -99.200 -91.000 PHE 37 1.000 -6.592 -10.707 9.255 -99.200 -91.000 PHE 38 1.000 -14.685 -7.778 10.903 -99.200 -91.000 PHE 50 1.000 3.725 -1.322 1.078 -99.200 -91.000 TYR 51 0.840 -0.049 6.324 7.997 -99.200 -91.000 PHE 54 1.000 -4.544 3.689 3.933 -99.200 -91.000 PHE 67 1.000 6.055 10.492 3.181 -99.200 -91.000 TYR 69 0.840 8.219 4.964 5.949 -99.200 -91.000 PHE 71 1.000 18.262 5.154 5.218 -99.200 -91.000 TYR 73 0.840 11.206 3.864 15.280 -99.200 -91.000 HIS 83 0.900 2.023 8.313 -8.475 -99.200 -91.000 TYR 93 0.840 -8.234 5.880 -1.029 -99.200 -91.000 TRP 94 1.040 -4.679 1.587 -7.989 -99.200 -91.000 TRP6 94 1.020 -3.832 -0.292 -9.120 -99.200 -91.000 PHE 96 1.000 0.744 2.365 -9.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA4 LEU 26 H -0.08 0.04 0.04 -0.55 8.37 7.82 1xfqA4 LEU 26 HA -0.14 -0.11 0.20 -0.75 4.35 3.55 1xfqA4 LEU 26 HB2 -0.13 -0.02 0.02 -0.04 1.64 1.47 1xfqA4 LEU 26 HB3 -0.18 -0.01 0.02 -0.04 1.64 1.43 1xfqA4 LEU 26 HG -0.79 -0.01 -0.34 -0.04 1.64 0.46 1xfqA4 LEU 26 HD13 -0.21 -0.03 0.01 -0.04 0.93 0.66 1xfqA4 LEU 26 HD23 -0.28 0.08 -0.12 -0.04 0.89 0.52 1xfqA4 ALA 27 H -0.13 0.13 0.06 -0.55 8.40 7.90 1xfqA4 ALA 27 HA -0.03 0.19 0.94 -0.75 4.34 4.69 1xfqA4 ALA 27 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1xfqA4 PHE 28 H 0.24 0.16 0.07 -0.55 8.34 8.26 1xfqA4 PHE 28 HA 0.08 0.05 0.58 -0.75 4.62 4.58 1xfqA4 PHE 28 HB2 0.09 0.03 0.13 -0.04 3.15 3.36 1xfqA4 PHE 28 HB3 0.10 0.03 0.15 -0.04 3.06 3.29 1xfqA4 PHE 28 HD2 0.06 0.01 0.02 -0.04 7.28 7.33 1xfqA4 PHE 28 HE2 0.03 -0.09 0.07 -0.04 7.38 7.35 1xfqA4 PHE 28 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 1xfqA4 GLY 29 H 0.25 0.12 0.25 -0.55 8.43 8.51 1xfqA4 GLY 29 HA2 0.25 0.01 0.42 -0.51 4.01 4.18 1xfqA4 GLY 29 HA3 0.23 0.16 0.50 -0.51 4.01 4.39 1xfqA4 ALA 30 H -0.08 0.12 0.00 -0.55 8.40 7.90 1xfqA4 ALA 30 HA -0.31 0.17 0.69 -0.75 4.34 4.13 1xfqA4 ALA 30 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1xfqA4 ILE 31 H -0.28 0.75 0.41 -0.55 8.25 8.58 1xfqA4 ILE 31 HA -0.24 0.11 1.11 -0.75 4.18 4.40 1xfqA4 ILE 31 HB 0.26 -0.05 0.02 -0.04 1.89 2.08 1xfqA4 ILE 31 HG12 -0.10 0.24 0.12 -0.04 1.49 1.71 1xfqA4 ILE 31 HG13 0.09 -0.06 -0.07 -0.04 1.21 1.12 1xfqA4 ILE 31 HG23 -0.24 0.04 0.13 -0.04 0.93 0.82 1xfqA4 ILE 31 HD13 -0.20 -0.04 -0.32 -0.04 0.88 0.28 1xfqA4 GLN 32 H -0.48 0.78 0.43 -0.55 8.47 8.64 1xfqA4 GLN 32 HA -0.77 0.12 1.20 -0.75 4.36 4.15 1xfqA4 GLN 32 HB2 -1.61 0.05 0.01 -0.04 2.15 0.56 1xfqA4 GLN 32 HB3 -3.94 -0.01 0.02 -0.04 2.02 -1.96 1xfqA4 GLN 32 HG2 -0.93 0.06 0.07 -0.04 2.40 1.55 1xfqA4 GLN 32 HG3 -0.59 -0.21 0.21 -0.04 2.39 1.76 1xfqA4 GLN 32 HE21 -0.07 0.03 -0.07 -0.04 6.97 6.81 1xfqA4 GLN 32 HE22 -0.20 0.00 -0.08 -0.04 7.69 7.37 1xfqA4 LEU 33 H -0.32 0.70 0.42 -0.55 8.37 8.63 1xfqA4 LEU 33 HA -0.16 -0.05 1.14 -0.75 4.35 4.52 1xfqA4 LEU 33 HB2 0.01 0.15 0.15 -0.04 1.64 1.90 1xfqA4 LEU 33 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.48 1xfqA4 LEU 33 HG 0.01 0.20 0.12 -0.04 1.64 1.93 1xfqA4 LEU 33 HD13 0.38 -0.06 -0.21 -0.04 0.93 0.99 1xfqA4 LEU 33 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1xfqA4 ASP 34 H -0.04 0.64 0.39 -0.55 8.40 8.84 1xfqA4 ASP 34 HA -0.11 0.13 1.04 -0.75 4.63 4.94 1xfqA4 ASP 34 HB2 -0.05 0.13 0.20 -0.04 2.71 2.95 1xfqA4 ASP 34 HB3 -0.08 0.06 0.12 -0.04 2.70 2.77 1xfqA4 GLY 35 H -0.11 0.63 0.28 -0.55 8.43 8.69 1xfqA4 GLY 35 HA2 0.30 0.08 0.45 -0.51 4.01 4.33 1xfqA4 GLY 35 HA3 0.02 0.04 0.18 -0.51 4.01 3.73 1xfqA4 ASP 36 H 0.06 -0.04 -1.11 -0.55 8.40 6.76 1xfqA4 ASP 36 HA 0.05 0.24 0.85 -0.75 4.63 5.01 1xfqA4 ASP 36 HB2 0.01 0.04 -0.04 -0.04 2.71 2.68 1xfqA4 ASP 36 HB3 0.01 -0.10 0.04 -0.04 2.70 2.60 1xfqA4 GLY 37 H 0.09 -0.07 0.15 -0.55 8.43 8.05 1xfqA4 GLY 37 HA2 0.18 -0.01 0.25 -0.51 4.01 3.92 1xfqA4 GLY 37 HA3 0.11 0.29 0.95 -0.51 4.01 4.85 1xfqA4 ASN 38 H 0.04 -0.10 0.27 -0.55 8.53 8.20 1xfqA4 ASN 38 HA 0.02 0.28 0.95 -0.75 4.76 5.26 1xfqA4 ASN 38 HB2 -0.03 -0.13 0.04 -0.04 2.88 2.72 1xfqA4 ASN 38 HB3 -0.05 0.17 0.18 -0.04 2.79 3.06 1xfqA4 ASN 38 HD21 -0.02 -0.16 -0.25 -0.04 7.03 6.56 1xfqA4 ASN 38 HD22 -0.06 0.10 -0.21 -0.04 7.74 7.54 1xfqA4 ILE 39 H -0.01 0.40 0.28 -0.55 8.25 8.37 1xfqA4 ILE 39 HA -0.07 0.04 0.85 -0.75 4.18 4.25 1xfqA4 ILE 39 HB -0.03 -0.22 0.22 -0.04 1.89 1.81 1xfqA4 ILE 39 HG12 -0.01 -0.02 0.11 -0.04 1.49 1.54 1xfqA4 ILE 39 HG13 -0.01 0.42 0.16 -0.04 1.21 1.73 1xfqA4 ILE 39 HG23 -0.07 0.05 -0.05 -0.04 0.93 0.82 1xfqA4 ILE 39 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 1xfqA4 LEU 40 H -0.15 0.43 0.48 -0.55 8.37 8.58 1xfqA4 LEU 40 HA -0.10 0.20 0.95 -0.75 4.35 4.66 1xfqA4 LEU 40 HB2 -0.15 -0.08 -0.06 -0.04 1.64 1.32 1xfqA4 LEU 40 HB3 -0.26 0.07 0.03 -0.04 1.64 1.44 1xfqA4 LEU 40 HG -0.13 0.00 -0.17 -0.04 1.64 1.30 1xfqA4 LEU 40 HD13 -0.08 0.00 0.03 -0.04 0.93 0.84 1xfqA4 LEU 40 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.60 1xfqA4 GLN 41 H -0.22 0.53 0.36 -0.55 8.47 8.60 1xfqA4 GLN 41 HA -0.05 0.07 0.63 -0.75 4.36 4.25 1xfqA4 GLN 41 HB2 -0.09 0.13 -0.19 -0.04 2.15 1.96 1xfqA4 GLN 41 HB3 -0.18 -0.07 -0.03 -0.04 2.02 1.70 1xfqA4 GLN 41 HG2 -0.04 0.10 -0.25 -0.04 2.40 2.16 1xfqA4 GLN 41 HG3 -0.02 0.01 0.10 -0.04 2.39 2.43 1xfqA4 GLN 41 HE21 0.00 -0.04 -0.22 -0.04 6.97 6.68 1xfqA4 GLN 41 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.61 1xfqA4 TYR 42 H 0.06 0.18 0.17 -0.55 8.29 8.16 1xfqA4 TYR 42 HA -0.11 0.14 1.10 -0.75 4.56 4.94 1xfqA4 TYR 42 HB2 -0.06 -0.04 0.01 -0.04 3.06 2.93 1xfqA4 TYR 42 HB3 -0.03 -0.01 0.07 -0.04 2.98 2.97 1xfqA4 TYR 42 HD2 -0.04 -0.05 -0.16 -0.04 7.15 6.85 1xfqA4 TYR 42 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.71 1xfqA4 ASN 43 H -0.65 0.69 0.35 -0.55 8.53 8.37 1xfqA4 ASN 43 HA -0.08 0.11 0.89 -0.75 4.76 4.93 1xfqA4 ASN 43 HB2 -0.14 0.09 0.23 -0.04 2.88 3.02 1xfqA4 ASN 43 HB3 -0.04 -0.01 -0.02 -0.04 2.79 2.67 1xfqA4 ASN 43 HD21 -0.01 0.35 -0.11 -0.04 7.03 7.22 1xfqA4 ASN 43 HD22 0.23 -0.05 -0.17 -0.04 7.74 7.71 1xfqA4 ALA 44 H -0.02 0.19 0.10 -0.55 8.40 8.12 1xfqA4 ALA 44 HA 0.09 0.09 0.55 -0.75 4.34 4.31 1xfqA4 ALA 44 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1xfqA4 ALA 45 H -0.04 0.33 0.31 -0.55 8.40 8.44 1xfqA4 ALA 45 HA -0.06 0.04 0.66 -0.75 4.34 4.23 1xfqA4 ALA 45 HB3 -0.09 -0.02 0.13 -0.04 1.41 1.39 1xfqA4 GLU 46 H -0.06 0.09 0.14 -0.55 8.60 8.23 1xfqA4 GLU 46 HA 0.04 0.09 0.36 -0.75 4.29 4.03 1xfqA4 GLU 46 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.06 1xfqA4 GLU 46 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1xfqA4 GLU 46 HG2 0.01 0.03 -0.01 -0.04 2.34 2.34 1xfqA4 GLU 46 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 1xfqA4 GLY 47 H 0.09 0.16 0.03 -0.55 8.43 8.16 1xfqA4 GLY 47 HA2 0.19 0.03 0.36 -0.51 4.01 4.07 1xfqA4 GLY 47 HA3 0.51 0.21 0.90 -0.51 4.01 5.12 1xfqA4 ASP 48 H 0.41 0.30 -0.20 -0.55 8.40 8.37 1xfqA4 ASP 48 HA 0.10 0.10 0.78 -0.75 4.63 4.86 1xfqA4 ASP 48 HB2 0.04 0.09 -0.15 -0.04 2.71 2.65 1xfqA4 ASP 48 HB3 -0.00 0.00 0.13 -0.04 2.70 2.79 1xfqA4 ILE 49 H 0.11 0.17 -0.06 -0.55 8.25 7.92 1xfqA4 ILE 49 HA 0.15 0.21 0.79 -0.75 4.18 4.57 1xfqA4 ILE 49 HB 0.16 0.00 0.22 -0.04 1.89 2.24 1xfqA4 ILE 49 HG12 0.12 -0.06 -0.09 -0.04 1.49 1.42 1xfqA4 ILE 49 HG13 0.10 -0.00 -0.05 -0.04 1.21 1.21 1xfqA4 ILE 49 HG23 0.23 -0.02 -0.05 -0.04 0.93 1.05 1xfqA4 ILE 49 HD13 0.12 0.02 -0.08 -0.04 0.88 0.91 1xfqA4 THR 50 H 0.07 0.09 -0.11 -0.55 8.28 7.78 1xfqA4 THR 50 HA 0.04 0.08 0.40 -0.75 4.39 4.16 1xfqA4 THR 50 HB 0.03 0.03 0.05 -0.04 4.32 4.39 1xfqA4 THR 50 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1xfqA4 GLY 51 H 0.03 0.19 0.21 -0.55 8.43 8.31 1xfqA4 GLY 51 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1xfqA4 GLY 51 HA3 0.01 0.18 0.64 -0.51 4.01 4.32 1xfqA4 ARG 52 H 0.00 0.18 0.03 -0.55 8.46 8.11 1xfqA4 ARG 52 HA 0.00 0.21 0.81 -0.75 4.34 4.60 1xfqA4 ARG 52 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1xfqA4 ARG 52 HB3 0.00 0.02 0.19 -0.04 1.80 1.97 1xfqA4 ARG 52 HG2 0.01 -0.10 -0.40 -0.04 1.67 1.13 1xfqA4 ARG 52 HG3 0.00 0.01 -0.04 -0.04 1.67 1.61 1xfqA4 ARG 52 HD2 0.01 -0.02 0.04 -0.04 3.22 3.20 1xfqA4 ARG 52 HD3 0.01 0.22 0.11 -0.04 3.22 3.52 1xfqA4 ASP 53 H -0.02 0.18 -0.26 -0.55 8.40 7.76 1xfqA4 ASP 53 HA -0.01 0.17 0.56 -0.75 4.63 4.60 1xfqA4 ASP 53 HB2 -0.02 0.04 -0.09 -0.04 2.71 2.60 1xfqA4 ASP 53 HB3 -0.01 0.12 -0.18 -0.04 2.70 2.59 1xfqA4 PRO 54 HA -0.08 0.13 0.66 -0.51 4.44 4.64 1xfqA4 PRO 54 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.26 1xfqA4 PRO 54 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1xfqA4 PRO 54 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 1xfqA4 PRO 54 HG3 -0.00 0.09 0.03 -0.04 2.03 2.11 1xfqA4 PRO 54 HD2 -0.01 0.18 0.10 -0.04 3.68 3.91 1xfqA4 PRO 54 HD3 -0.01 0.14 -0.10 -0.04 3.65 3.64 1xfqA4 LYS 55 H -0.02 0.18 -0.01 -0.55 8.42 8.02 1xfqA4 LYS 55 HA -0.02 0.15 0.49 -0.75 4.32 4.19 1xfqA4 LYS 55 HB2 -0.00 -0.01 0.19 -0.04 1.87 2.01 1xfqA4 LYS 55 HB3 0.00 0.09 0.09 -0.04 1.79 1.93 1xfqA4 LYS 55 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1xfqA4 LYS 55 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.34 1xfqA4 LYS 55 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 1xfqA4 LYS 55 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1xfqA4 LYS 55 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1xfqA4 LYS 55 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xfqA4 GLN 56 H -0.03 0.18 0.18 -0.55 8.47 8.26 1xfqA4 GLN 56 HA 0.01 0.11 0.36 -0.75 4.36 4.09 1xfqA4 GLN 56 HB2 -0.01 0.10 -0.25 -0.04 2.15 1.95 1xfqA4 GLN 56 HB3 -0.02 -0.02 -0.18 -0.04 2.02 1.76 1xfqA4 GLN 56 HG2 -0.01 -0.02 -0.09 -0.04 2.40 2.24 1xfqA4 GLN 56 HG3 -0.00 -0.01 -0.24 -0.04 2.39 2.10 1xfqA4 GLN 56 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 1xfqA4 GLN 56 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1xfqA4 VAL 57 H -0.05 0.23 0.11 -0.55 8.24 7.98 1xfqA4 VAL 57 HA 0.06 0.16 0.78 -0.75 4.13 4.38 1xfqA4 VAL 57 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1xfqA4 VAL 57 HG13 -0.33 0.04 0.10 -0.04 0.97 0.73 1xfqA4 VAL 57 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.91 1xfqA4 ILE 58 H -0.05 0.15 0.18 -0.55 8.25 7.98 1xfqA4 ILE 58 HA -0.02 0.15 0.81 -0.75 4.18 4.37 1xfqA4 ILE 58 HB -0.02 -0.04 0.05 -0.04 1.89 1.85 1xfqA4 ILE 58 HG12 -0.05 0.18 0.12 -0.04 1.49 1.69 1xfqA4 ILE 58 HG13 -0.02 -0.02 -0.29 -0.04 1.21 0.84 1xfqA4 ILE 58 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.71 1xfqA4 ILE 58 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1xfqA4 GLY 59 H -0.03 0.20 0.02 -0.55 8.43 8.08 1xfqA4 GLY 59 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 1xfqA4 GLY 59 HA3 -0.02 0.13 0.50 -0.51 4.01 4.11 1xfqA4 LYS 60 H -0.00 -0.01 -0.35 -0.55 8.42 7.50 1xfqA4 LYS 60 HA 0.15 0.15 0.41 -0.75 4.32 4.27 1xfqA4 LYS 60 HB2 0.05 0.15 -0.10 -0.04 1.87 1.94 1xfqA4 LYS 60 HB3 0.02 -0.22 0.22 -0.04 1.79 1.77 1xfqA4 LYS 60 HG2 0.05 0.01 0.01 -0.04 1.46 1.49 1xfqA4 LYS 60 HG3 0.12 0.01 -0.05 -0.04 1.46 1.50 1xfqA4 LYS 60 HD2 0.32 -0.01 -0.08 -0.04 1.69 1.87 1xfqA4 LYS 60 HD3 0.10 0.05 -0.06 -0.04 1.68 1.73 1xfqA4 LYS 60 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 1xfqA4 LYS 60 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.99 1xfqA4 ASN 61 H -0.18 0.45 0.17 -0.55 8.53 8.43 1xfqA4 ASN 61 HA -0.13 0.16 0.93 -0.75 4.76 4.96 1xfqA4 ASN 61 HB2 -0.31 0.04 0.14 -0.04 2.88 2.71 1xfqA4 ASN 61 HB3 -0.26 -0.00 0.02 -0.04 2.79 2.51 1xfqA4 ASN 61 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.80 1xfqA4 ASN 61 HD22 -0.14 0.02 -0.04 -0.04 7.74 7.54 1xfqA4 PHE 62 H -0.00 0.39 0.01 -0.55 8.34 8.18 1xfqA4 PHE 62 HA -0.12 0.11 0.63 -0.75 4.62 4.49 1xfqA4 PHE 62 HB2 -0.00 0.02 -0.20 -0.04 3.15 2.93 1xfqA4 PHE 62 HB3 0.04 -0.06 -0.11 -0.04 3.06 2.89 1xfqA4 PHE 62 HD2 0.01 -0.07 -0.12 -0.04 7.28 7.06 1xfqA4 PHE 62 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 1xfqA4 PHE 62 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1xfqA4 PHE 63 H 0.19 0.13 0.10 -0.55 8.34 8.20 1xfqA4 PHE 63 HA 0.06 0.11 0.53 -0.75 4.62 4.58 1xfqA4 PHE 63 HB2 0.08 -0.04 0.16 -0.04 3.15 3.30 1xfqA4 PHE 63 HB3 0.05 0.04 0.03 -0.04 3.06 3.14 1xfqA4 PHE 63 HD2 0.06 0.01 0.06 -0.04 7.28 7.37 1xfqA4 PHE 63 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1xfqA4 PHE 63 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1xfqA4 LYS 64 H 0.27 0.11 -0.06 -0.55 8.42 8.19 1xfqA4 LYS 64 HA 0.11 0.13 0.30 -0.75 4.32 4.11 1xfqA4 LYS 64 HB2 0.12 0.21 -0.09 -0.04 1.87 2.07 1xfqA4 LYS 64 HB3 0.09 -0.06 -0.03 -0.04 1.79 1.74 1xfqA4 LYS 64 HG2 0.04 -0.08 -0.21 -0.04 1.46 1.18 1xfqA4 LYS 64 HG3 0.07 0.05 0.03 -0.04 1.46 1.57 1xfqA4 LYS 64 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1xfqA4 LYS 64 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1xfqA4 LYS 64 HE2 0.07 0.02 -0.04 -0.04 2.99 2.99 1xfqA4 LYS 64 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1xfqA4 ASP 65 H 0.03 0.28 -0.03 -0.55 8.40 8.12 1xfqA4 ASP 65 HA -0.05 0.00 0.33 -0.75 4.63 4.16 1xfqA4 ASP 65 HB2 -0.20 0.19 0.11 -0.04 2.71 2.77 1xfqA4 ASP 65 HB3 -0.32 0.00 -0.05 -0.04 2.70 2.29 1xfqA4 VAL 66 H -0.05 0.15 -0.02 -0.55 8.24 7.77 1xfqA4 VAL 66 HA -0.05 0.17 0.60 -0.75 4.13 4.09 1xfqA4 VAL 66 HB -0.03 0.05 -0.28 -0.04 2.12 1.83 1xfqA4 VAL 66 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 1xfqA4 VAL 66 HG23 -0.05 -0.00 0.08 -0.04 0.95 0.93 1xfqA4 ALA 67 H -0.07 0.06 -0.02 -0.55 8.40 7.83 1xfqA4 ALA 67 HA -0.05 0.06 0.40 -0.75 4.34 4.00 1xfqA4 ALA 67 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 1xfqA4 PRO 68 HA -0.02 0.07 0.20 -0.51 4.44 4.18 1xfqA4 PRO 68 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 1xfqA4 PRO 68 HB3 -0.02 0.05 0.08 -0.04 2.02 2.10 1xfqA4 PRO 68 HG2 -0.02 0.07 0.08 -0.04 2.03 2.11 1xfqA4 PRO 68 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 1xfqA4 PRO 68 HD2 -0.03 0.13 0.17 -0.04 3.68 3.90 1xfqA4 PRO 68 HD3 -0.05 0.03 0.22 -0.04 3.65 3.81 1xfqA4 CYS 69 H -0.02 -0.01 -0.42 -0.55 8.50 7.51 1xfqA4 CYS 69 HA -0.01 0.15 0.56 -0.75 4.58 4.53 1xfqA4 CYS 69 HB2 -0.00 -0.02 -0.01 -0.04 2.97 2.90 1xfqA4 CYS 69 HB3 0.00 0.01 0.07 -0.04 2.97 3.01 1xfqA4 THR 70 H -0.02 0.35 -0.13 -0.55 8.28 7.93 1xfqA4 THR 70 HA -0.01 0.18 0.87 -0.75 4.39 4.67 1xfqA4 THR 70 HB -0.03 0.03 0.05 -0.04 4.32 4.33 1xfqA4 THR 70 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.04 1xfqA4 ASP 71 H -0.07 0.25 0.15 -0.55 8.40 8.19 1xfqA4 ASP 71 HA -0.12 0.13 0.53 -0.75 4.63 4.43 1xfqA4 ASP 71 HB2 -0.16 -0.09 0.06 -0.04 2.71 2.48 1xfqA4 ASP 71 HB3 -0.09 0.11 -0.16 -0.04 2.70 2.52 1xfqA4 SER 72 H -0.27 0.09 0.06 -0.55 8.46 7.79 1xfqA4 SER 72 HA -0.25 -0.05 0.28 -0.75 4.49 3.71 1xfqA4 SER 72 HB2 -0.22 -0.07 -0.06 -0.04 3.95 3.56 1xfqA4 SER 72 HB3 -0.05 0.22 0.21 -0.04 3.93 4.27 1xfqA4 PRO 73 HA -0.05 0.13 0.26 -0.51 4.44 4.26 1xfqA4 PRO 73 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.13 1xfqA4 PRO 73 HB3 -0.06 0.09 0.00 -0.04 2.02 2.01 1xfqA4 PRO 73 HG2 -0.07 -0.15 0.06 -0.04 2.03 1.83 1xfqA4 PRO 73 HG3 -0.06 0.11 0.05 -0.04 2.03 2.08 1xfqA4 PRO 73 HD2 -0.09 0.05 0.07 -0.04 3.68 3.66 1xfqA4 PRO 73 HD3 -0.11 0.15 0.05 -0.04 3.65 3.71 1xfqA4 GLU 74 H -0.16 0.01 -0.17 -0.55 8.60 7.74 1xfqA4 GLU 74 HA -0.26 0.17 0.43 -0.75 4.29 3.88 1xfqA4 GLU 74 HB2 -0.66 -0.00 -0.05 -0.04 2.09 1.33 1xfqA4 GLU 74 HB3 -0.26 0.20 -0.08 -0.04 1.99 1.82 1xfqA4 GLU 74 HG2 -0.26 -0.11 -0.21 -0.04 2.34 1.72 1xfqA4 GLU 74 HG3 -1.00 -0.02 -0.05 -0.04 2.34 1.23 1xfqA4 PHE 75 H -0.23 0.14 0.04 -0.55 8.34 7.73 1xfqA4 PHE 75 HA -0.08 0.20 0.84 -0.75 4.62 4.82 1xfqA4 PHE 75 HB2 -0.10 0.00 0.18 -0.04 3.15 3.19 1xfqA4 PHE 75 HB3 -0.04 0.01 0.01 -0.04 3.06 3.00 1xfqA4 PHE 75 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.20 1xfqA4 PHE 75 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1xfqA4 PHE 75 HZ 0.04 0.01 -0.04 -0.04 7.32 7.28 1xfqA4 TYR 76 H -0.00 0.39 -0.08 -0.55 8.29 8.05 1xfqA4 TYR 76 HA -0.00 0.04 0.54 -0.75 4.56 4.38 1xfqA4 TYR 76 HB2 -0.09 0.08 -0.22 -0.04 3.06 2.78 1xfqA4 TYR 76 HB3 -0.08 0.09 -0.00 -0.04 2.98 2.94 1xfqA4 TYR 76 HD2 -0.02 0.14 -0.03 -0.04 7.15 7.20 1xfqA4 TYR 76 HE2 0.05 0.11 0.00 -0.04 6.85 6.97 1xfqA4 GLY 77 H -0.21 0.17 -0.08 -0.55 8.43 7.77 1xfqA4 GLY 77 HA2 -0.33 0.27 0.81 -0.51 4.01 4.25 1xfqA4 GLY 77 HA3 -0.10 0.10 0.31 -0.51 4.01 3.80 1xfqA4 LYS 78 H -0.48 0.24 -0.12 -0.55 8.42 7.51 1xfqA4 LYS 78 HA -0.24 0.06 0.29 -0.75 4.32 3.67 1xfqA4 LYS 78 HB2 -0.22 0.27 -0.04 -0.04 1.87 1.85 1xfqA4 LYS 78 HB3 -0.15 -0.08 0.24 -0.04 1.79 1.76 1xfqA4 LYS 78 HG2 -0.11 0.08 -0.02 -0.04 1.46 1.37 1xfqA4 LYS 78 HG3 -0.07 -0.00 0.04 -0.04 1.46 1.38 1xfqA4 LYS 78 HD2 -0.22 -0.10 -0.06 -0.04 1.69 1.27 1xfqA4 LYS 78 HD3 -0.35 0.06 -0.20 -0.04 1.68 1.14 1xfqA4 LYS 78 HE2 -0.19 0.05 -0.03 -0.04 2.99 2.78 1xfqA4 LYS 78 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.86 1xfqA4 PHE 79 H -1.30 0.09 -0.15 -0.55 8.34 6.44 1xfqA4 PHE 79 HA -0.34 0.13 0.16 -0.75 4.62 3.81 1xfqA4 PHE 79 HB2 -0.47 -0.10 0.07 -0.04 3.15 2.60 1xfqA4 PHE 79 HB3 -0.25 0.04 0.04 -0.04 3.06 2.85 1xfqA4 PHE 79 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.03 1xfqA4 PHE 79 HE2 0.01 0.05 -0.11 -0.04 7.38 7.30 1xfqA4 PHE 79 HZ 0.05 0.07 -0.08 -0.04 7.32 7.31 1xfqA4 LYS 80 H -0.01 0.05 -0.29 -0.55 8.42 7.62 1xfqA4 LYS 80 HA 0.03 0.14 0.31 -0.75 4.32 4.05 1xfqA4 LYS 80 HB2 0.22 0.01 0.05 -0.04 1.87 2.12 1xfqA4 LYS 80 HB3 0.10 -0.02 -0.00 -0.04 1.79 1.82 1xfqA4 LYS 80 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 1xfqA4 LYS 80 HG3 0.07 0.04 0.03 -0.04 1.46 1.56 1xfqA4 LYS 80 HD2 0.04 0.05 -0.03 -0.04 1.69 1.71 1xfqA4 LYS 80 HD3 0.09 -0.00 -0.02 -0.04 1.68 1.71 1xfqA4 LYS 80 HE2 0.08 -0.08 -0.05 -0.04 2.99 2.90 1xfqA4 LYS 80 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 1xfqA4 GLU 81 H -0.12 0.19 -0.36 -0.55 8.60 7.76 1xfqA4 GLU 81 HA -0.08 0.14 0.55 -0.75 4.29 4.14 1xfqA4 GLU 81 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.01 1xfqA4 GLU 81 HB3 -0.11 0.11 0.12 -0.04 1.99 2.08 1xfqA4 GLU 81 HG2 -0.08 0.03 -0.22 -0.04 2.34 2.02 1xfqA4 GLU 81 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.25 1xfqA4 GLY 82 H -0.26 0.52 -0.03 -0.55 8.43 8.11 1xfqA4 GLY 82 HA2 -0.24 0.06 0.16 -0.51 4.01 3.48 1xfqA4 GLY 82 HA3 -0.42 0.04 0.23 -0.51 4.01 3.36 1xfqA4 VAL 83 H -0.54 0.53 -0.28 -0.55 8.24 7.40 1xfqA4 VAL 83 HA -0.55 0.01 0.41 -0.75 4.13 3.25 1xfqA4 VAL 83 HB -0.32 0.06 0.11 -0.04 2.12 1.93 1xfqA4 VAL 83 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1xfqA4 VAL 83 HG23 -1.13 0.03 -0.02 -0.04 0.95 -0.21 1xfqA4 ALA 84 H -0.16 0.25 -0.19 -0.55 8.40 7.75 1xfqA4 ALA 84 HA -0.03 0.10 0.21 -0.75 4.34 3.86 1xfqA4 ALA 84 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 1xfqA4 SER 85 H -0.09 0.52 -0.11 -0.55 8.46 8.24 1xfqA4 SER 85 HA -0.02 0.08 0.62 -0.75 4.49 4.42 1xfqA4 SER 85 HB2 -0.07 0.08 -0.00 -0.04 3.95 3.92 1xfqA4 SER 85 HB3 -0.03 -0.03 -0.00 -0.04 3.93 3.83 1xfqA4 GLY 86 H -0.04 0.11 -0.66 -0.55 8.43 7.30 1xfqA4 GLY 86 HA2 0.16 0.07 0.34 -0.51 4.01 4.07 1xfqA4 GLY 86 HA3 0.05 0.08 0.39 -0.51 4.01 4.02 1xfqA4 ASN 87 H -0.01 0.33 -0.05 -0.55 8.53 8.25 1xfqA4 ASN 87 HA 0.12 0.09 0.48 -0.75 4.76 4.69 1xfqA4 ASN 87 HB2 0.03 -0.05 0.15 -0.04 2.88 2.96 1xfqA4 ASN 87 HB3 0.03 0.19 -0.14 -0.04 2.79 2.83 1xfqA4 ASN 87 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 1xfqA4 ASN 87 HD22 -0.01 -0.05 0.11 -0.04 7.74 7.75 1xfqA4 LEU 88 H 0.05 0.21 0.01 -0.55 8.37 8.10 1xfqA4 LEU 88 HA -0.14 0.09 0.47 -0.75 4.35 4.03 1xfqA4 LEU 88 HB2 -1.02 0.10 -0.13 -0.04 1.64 0.55 1xfqA4 LEU 88 HB3 -0.32 -0.04 0.05 -0.04 1.64 1.28 1xfqA4 LEU 88 HG -0.34 -0.05 -0.00 -0.04 1.64 1.20 1xfqA4 LEU 88 HD13 -0.59 -0.02 -0.12 -0.04 0.93 0.16 1xfqA4 LEU 88 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 1xfqA4 ASN 89 H -0.00 0.49 0.17 -0.55 8.53 8.64 1xfqA4 ASN 89 HA 0.02 0.31 0.51 -0.75 4.76 4.85 1xfqA4 ASN 89 HB2 0.00 0.04 0.16 -0.04 2.88 3.05 1xfqA4 ASN 89 HB3 0.06 -0.20 -0.09 -0.04 2.79 2.52 1xfqA4 ASN 89 HD21 0.05 -0.14 -0.28 -0.04 7.03 6.61 1xfqA4 ASN 89 HD22 0.03 0.02 0.04 -0.04 7.74 7.78 1xfqA4 THR 90 H 0.02 0.40 0.20 -0.55 8.28 8.36 1xfqA4 THR 90 HA 0.10 0.07 0.44 -0.75 4.39 4.25 1xfqA4 THR 90 HB 0.04 0.23 -0.08 -0.04 4.32 4.46 1xfqA4 THR 90 HG23 0.05 -0.04 -0.25 -0.04 1.22 0.94 1xfqA4 MET 91 H 0.16 0.17 0.20 -0.55 8.47 8.47 1xfqA4 MET 91 HA 0.25 0.37 1.12 -0.75 4.52 5.51 1xfqA4 MET 91 HB2 0.12 0.03 0.08 -0.04 2.15 2.35 1xfqA4 MET 91 HB3 0.22 -0.02 0.14 -0.04 2.03 2.32 1xfqA4 MET 91 HG2 0.12 -0.04 0.16 -0.04 2.63 2.82 1xfqA4 MET 91 HG3 0.10 -0.01 0.07 -0.04 2.56 2.68 1xfqA4 MET 91 HE3 0.03 -0.00 0.02 -0.04 2.10 2.10 1xfqA4 PHE 92 H 0.25 0.57 0.29 -0.55 8.34 8.89 1xfqA4 PHE 92 HA 0.08 0.12 0.75 -0.75 4.62 4.82 1xfqA4 PHE 92 HB2 0.07 0.08 -0.14 -0.04 3.15 3.12 1xfqA4 PHE 92 HB3 0.09 -0.07 0.02 -0.04 3.06 3.06 1xfqA4 PHE 92 HD2 0.10 -0.03 -0.03 -0.04 7.28 7.29 1xfqA4 PHE 92 HE2 0.24 0.01 -0.00 -0.04 7.38 7.59 1xfqA4 PHE 92 HZ 0.14 -0.01 0.03 -0.04 7.32 7.44 1xfqA4 GLU 93 H -0.39 0.19 0.17 -0.55 8.60 8.03 1xfqA4 GLU 93 HA -0.10 0.07 1.19 -0.75 4.29 4.70 1xfqA4 GLU 93 HB2 -0.11 0.09 -0.01 -0.04 2.09 2.02 1xfqA4 GLU 93 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.89 1xfqA4 GLU 93 HG2 -0.18 -0.05 0.16 -0.04 2.34 2.23 1xfqA4 GLU 93 HG3 -0.20 0.01 0.04 -0.04 2.34 2.15 1xfqA4 TYR 94 H 0.03 0.71 0.34 -0.55 8.29 8.82 1xfqA4 TYR 94 HA -0.20 0.12 0.82 -0.75 4.56 4.55 1xfqA4 TYR 94 HB2 0.09 -0.05 -0.00 -0.04 3.06 3.06 1xfqA4 TYR 94 HB3 0.05 -0.04 0.20 -0.04 2.98 3.15 1xfqA4 TYR 94 HD2 0.24 -0.03 -0.00 -0.04 7.15 7.32 1xfqA4 TYR 94 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.87 1xfqA4 THR 95 H -0.26 0.20 0.13 -0.55 8.28 7.80 1xfqA4 THR 95 HA -0.13 0.09 0.75 -0.75 4.39 4.35 1xfqA4 THR 95 HB -0.30 0.03 -0.00 -0.04 4.32 4.01 1xfqA4 THR 95 HG23 -0.64 0.02 0.02 -0.04 1.22 0.58 1xfqA4 PHE 96 H -0.22 0.08 0.05 -0.55 8.34 7.70 1xfqA4 PHE 96 HA -0.10 0.03 0.51 -0.75 4.62 4.31 1xfqA4 PHE 96 HB2 -0.02 0.21 -0.15 -0.04 3.15 3.16 1xfqA4 PHE 96 HB3 -0.02 0.13 -0.07 -0.04 3.06 3.07 1xfqA4 PHE 96 HD2 -0.02 0.07 -0.08 -0.04 7.28 7.20 1xfqA4 PHE 96 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1xfqA4 PHE 96 HZ -0.01 0.03 0.01 -0.04 7.32 7.30 1xfqA4 ASP 97 H -0.03 0.20 0.08 -0.55 8.40 8.10 1xfqA4 ASP 97 HA 0.02 0.15 0.56 -0.75 4.63 4.61 1xfqA4 ASP 97 HB2 -0.12 0.03 -0.17 -0.04 2.71 2.40 1xfqA4 ASP 97 HB3 -0.06 -0.00 0.16 -0.04 2.70 2.76 1xfqA4 TYR 98 H 0.13 0.37 0.01 -0.55 8.29 8.25 1xfqA4 TYR 98 HA 0.01 0.10 0.36 -0.75 4.56 4.28 1xfqA4 TYR 98 HB2 -0.01 0.30 -0.10 -0.04 3.06 3.22 1xfqA4 TYR 98 HB3 0.01 -0.12 0.07 -0.04 2.98 2.90 1xfqA4 TYR 98 HD2 0.01 0.05 0.13 -0.04 7.15 7.30 1xfqA4 TYR 98 HE2 0.00 0.02 0.05 -0.04 6.85 6.88 1xfqA4 GLN 99 H -0.48 0.18 0.14 -0.55 8.47 7.77 1xfqA4 GLN 99 HA -0.12 0.15 0.56 -0.75 4.36 4.19 1xfqA4 GLN 99 HB2 -0.10 0.02 0.13 -0.04 2.15 2.16 1xfqA4 GLN 99 HB3 -0.34 0.00 0.10 -0.04 2.02 1.75 1xfqA4 GLN 99 HG2 -0.07 0.02 0.03 -0.04 2.40 2.35 1xfqA4 GLN 99 HG3 0.15 -0.07 0.06 -0.04 2.39 2.50 1xfqA4 GLN 99 HE21 0.12 -0.00 -0.41 -0.04 6.97 6.64 1xfqA4 GLN 99 HE22 0.06 -0.01 -0.15 -0.04 7.69 7.54 1xfqA4 MET 100 H 0.15 -0.10 -0.46 -0.55 8.47 7.51 1xfqA4 MET 100 HA 0.06 0.04 0.51 -0.75 4.52 4.38 1xfqA4 MET 100 HB2 0.15 0.02 0.06 -0.04 2.15 2.33 1xfqA4 MET 100 HB3 0.14 -0.12 0.02 -0.04 2.03 2.03 1xfqA4 MET 100 HG2 0.14 0.02 -0.02 -0.04 2.63 2.73 1xfqA4 MET 100 HG3 0.10 0.27 -0.11 -0.04 2.56 2.77 1xfqA4 MET 100 HE3 0.11 -0.00 0.02 -0.04 2.10 2.19 1xfqA4 THR 101 H -0.00 0.06 0.15 -0.55 8.28 7.93 1xfqA4 THR 101 HA -0.10 0.17 0.46 -0.75 4.39 4.16 1xfqA4 THR 101 HB -0.13 0.07 0.10 -0.04 4.32 4.32 1xfqA4 THR 101 HG23 -0.05 0.02 0.02 -0.04 1.22 1.17 1xfqA4 PRO 102 HA -2.31 0.03 0.37 -0.51 4.44 2.02 1xfqA4 PRO 102 HB2 -0.34 0.01 0.24 -0.04 2.28 2.15 1xfqA4 PRO 102 HB3 -0.72 0.03 0.12 -0.04 2.02 1.40 1xfqA4 PRO 102 HG2 -0.24 0.03 0.11 -0.04 2.03 1.88 1xfqA4 PRO 102 HG3 -0.48 0.07 0.10 -0.04 2.03 1.67 1xfqA4 PRO 102 HD2 -0.21 0.09 0.16 -0.04 3.68 3.67 1xfqA4 PRO 102 HD3 -0.24 0.15 0.20 -0.04 3.65 3.72 1xfqA4 THR 103 H -0.10 0.41 0.32 -0.55 8.28 8.36 1xfqA4 THR 103 HA 0.01 0.09 0.53 -0.75 4.39 4.27 1xfqA4 THR 103 HB 0.07 0.03 0.19 -0.04 4.32 4.57 1xfqA4 THR 103 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.08 1xfqA4 LYS 104 H 0.15 0.19 -0.01 -0.55 8.42 8.20 1xfqA4 LYS 104 HA 0.17 0.24 0.87 -0.75 4.32 4.85 1xfqA4 LYS 104 HB2 0.25 -0.03 0.07 -0.04 1.87 2.12 1xfqA4 LYS 104 HB3 0.12 0.06 0.16 -0.04 1.79 2.09 1xfqA4 LYS 104 HG2 0.02 -0.13 -0.20 -0.04 1.46 1.11 1xfqA4 LYS 104 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.34 1xfqA4 LYS 104 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1xfqA4 LYS 104 HD3 0.02 0.17 -0.02 -0.04 1.68 1.81 1xfqA4 LYS 104 HE2 -0.09 -0.01 -0.08 -0.04 2.99 2.77 1xfqA4 LYS 104 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 1xfqA4 VAL 105 H 0.13 0.53 0.30 -0.55 8.24 8.66 1xfqA4 VAL 105 HA 0.09 0.17 1.02 -0.75 4.13 4.66 1xfqA4 VAL 105 HB 0.15 -0.06 0.08 -0.04 2.12 2.24 1xfqA4 VAL 105 HG13 0.11 -0.02 -0.31 -0.04 0.97 0.70 1xfqA4 VAL 105 HG23 0.18 0.03 -0.00 -0.04 0.95 1.12 1xfqA4 LYS 106 H 0.12 0.48 0.39 -0.55 8.42 8.85 1xfqA4 LYS 106 HA 0.09 0.07 0.83 -0.75 4.32 4.56 1xfqA4 LYS 106 HB2 0.05 0.02 -0.11 -0.04 1.87 1.79 1xfqA4 LYS 106 HB3 0.02 -0.03 -0.08 -0.04 1.79 1.66 1xfqA4 LYS 106 HG2 0.07 0.05 0.03 -0.04 1.46 1.57 1xfqA4 LYS 106 HG3 0.10 0.06 -0.25 -0.04 1.46 1.32 1xfqA4 LYS 106 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.52 1xfqA4 LYS 106 HD3 0.03 0.01 -0.11 -0.04 1.68 1.58 1xfqA4 LYS 106 HE2 0.05 0.05 -0.14 -0.04 2.99 2.91 1xfqA4 LYS 106 HE3 0.02 -0.05 -0.16 -0.04 2.99 2.77 1xfqA4 VAL 107 H 0.18 0.81 0.40 -0.55 8.24 9.09 1xfqA4 VAL 107 HA 0.24 0.33 0.97 -0.75 4.13 4.92 1xfqA4 VAL 107 HB 0.22 -0.01 0.01 -0.04 2.12 2.30 1xfqA4 VAL 107 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.04 1xfqA4 VAL 107 HG23 0.28 0.02 0.12 -0.04 0.95 1.33 1xfqA4 HIS 108 H 0.34 0.84 0.33 -0.55 8.41 9.37 1xfqA4 HIS 108 HA 0.14 0.19 0.53 -0.75 4.63 4.73 1xfqA4 HIS 108 HB2 0.09 0.02 0.09 -0.04 3.26 3.42 1xfqA4 HIS 108 HB3 0.15 -0.04 0.23 -0.04 3.20 3.49 1xfqA4 HIS 108 HD2 0.06 -0.04 -0.20 -0.04 6.97 6.74 1xfqA4 HIS 108 HE1 -0.14 -0.01 -0.09 -0.04 7.75 7.46 1xfqA4 MET 109 H 0.10 0.76 0.20 -0.55 8.47 8.97 1xfqA4 MET 109 HA 0.20 0.27 0.88 -0.75 4.52 5.12 1xfqA4 MET 109 HB2 0.08 -0.06 0.05 -0.04 2.15 2.18 1xfqA4 MET 109 HB3 0.12 0.06 0.02 -0.04 2.03 2.19 1xfqA4 MET 109 HG2 0.14 0.12 0.09 -0.04 2.63 2.94 1xfqA4 MET 109 HG3 0.16 -0.11 -0.10 -0.04 2.56 2.47 1xfqA4 MET 109 HE3 0.13 -0.03 -0.18 -0.04 2.10 1.97 1xfqA4 LYS 110 H 0.27 0.28 0.27 -0.55 8.42 8.68 1xfqA4 LYS 110 HA 0.07 0.10 0.90 -0.75 4.32 4.63 1xfqA4 LYS 110 HB2 0.00 0.09 -0.03 -0.04 1.87 1.89 1xfqA4 LYS 110 HB3 -0.16 0.07 -0.24 -0.04 1.79 1.42 1xfqA4 LYS 110 HG2 0.27 -0.03 -0.05 -0.04 1.46 1.61 1xfqA4 LYS 110 HG3 0.17 -0.10 -0.10 -0.04 1.46 1.39 1xfqA4 LYS 110 HD2 -0.14 0.05 -0.11 -0.04 1.69 1.46 1xfqA4 LYS 110 HD3 -0.20 0.04 -0.12 -0.04 1.68 1.36 1xfqA4 LYS 110 HE2 -0.41 -0.01 -0.06 -0.04 2.99 2.47 1xfqA4 LYS 110 HE3 -0.81 -0.09 -0.06 -0.04 2.99 1.99 1xfqA4 LYS 111 H 0.20 0.26 -0.06 -0.55 8.42 8.27 1xfqA4 LYS 111 HA 0.19 0.13 0.87 -0.75 4.32 4.76 1xfqA4 LYS 111 HB2 0.37 -0.13 -0.02 -0.04 1.87 2.06 1xfqA4 LYS 111 HB3 0.12 -0.01 0.04 -0.04 1.79 1.91 1xfqA4 LYS 111 HG2 -0.02 0.09 -0.23 -0.04 1.46 1.26 1xfqA4 LYS 111 HG3 -0.21 -0.06 0.02 -0.04 1.46 1.17 1xfqA4 LYS 111 HD2 0.16 0.04 -0.22 -0.04 1.69 1.62 1xfqA4 LYS 111 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 1xfqA4 LYS 111 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1xfqA4 LYS 111 HE3 -0.03 -0.16 0.05 -0.04 2.99 2.81 1xfqA4 ALA 112 H 0.10 0.47 0.28 -0.55 8.40 8.72 1xfqA4 ALA 112 HA 0.33 0.01 0.31 -0.75 4.34 4.23 1xfqA4 ALA 112 HB3 0.25 -0.01 -0.02 -0.04 1.41 1.59 1xfqA4 LEU 113 H 0.07 0.12 0.15 -0.55 8.37 8.17 1xfqA4 LEU 113 HA 0.02 0.17 0.26 -0.75 4.35 4.04 1xfqA4 LEU 113 HB2 0.00 -0.06 0.09 -0.04 1.64 1.63 1xfqA4 LEU 113 HB3 0.00 0.03 0.09 -0.04 1.64 1.73 1xfqA4 LEU 113 HG -0.02 -0.01 0.03 -0.04 1.64 1.59 1xfqA4 LEU 113 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1xfqA4 LEU 113 HD23 -0.02 0.04 0.01 -0.04 0.89 0.88 1xfqA4 SER 114 H 0.08 -0.10 -0.66 -0.55 8.46 7.23 1xfqA4 SER 114 HA 0.02 0.11 0.60 -0.75 4.49 4.47 1xfqA4 SER 114 HB2 0.02 0.06 -0.05 -0.04 3.95 3.94 1xfqA4 SER 114 HB3 0.06 -0.03 0.02 -0.04 3.93 3.93 1xfqA4 GLY 115 H -0.01 0.11 -0.20 -0.55 8.43 7.79 1xfqA4 GLY 115 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 1xfqA4 GLY 115 HA3 -0.03 0.22 0.80 -0.51 4.01 4.49 1xfqA4 ASP 116 H -0.11 0.20 0.13 -0.55 8.40 8.07 1xfqA4 ASP 116 HA -0.23 0.07 0.39 -0.75 4.63 4.11 1xfqA4 ASP 116 HB2 -0.07 0.05 -0.22 -0.04 2.71 2.43 1xfqA4 ASP 116 HB3 -0.07 -0.01 0.18 -0.04 2.70 2.75 1xfqA4 SER 117 H -0.46 0.27 -0.02 -0.55 8.46 7.71 1xfqA4 SER 117 HA -0.31 -0.21 0.64 -0.75 4.49 3.85 1xfqA4 SER 117 HB2 -0.20 0.13 0.13 -0.04 3.95 3.97 1xfqA4 SER 117 HB3 -0.15 0.02 0.24 -0.04 3.93 4.00 1xfqA4 TYR 118 H -0.07 0.72 0.27 -0.55 8.29 8.65 1xfqA4 TYR 118 HA 0.13 0.17 1.15 -0.75 4.56 5.25 1xfqA4 TYR 118 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 1xfqA4 TYR 118 HB3 0.07 0.09 -0.07 -0.04 2.98 3.02 1xfqA4 TYR 118 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.03 1xfqA4 TYR 118 HE2 -0.09 -0.00 -0.06 -0.04 6.85 6.66 1xfqA4 TRP 119 H 0.50 0.86 0.43 -0.55 7.97 9.21 1xfqA4 TRP 119 HA -0.09 0.06 1.08 -0.75 4.62 4.92 1xfqA4 TRP 119 HB2 0.16 -0.01 0.20 -0.04 3.23 3.54 1xfqA4 TRP 119 HB3 -0.35 0.05 0.10 -0.04 3.23 2.98 1xfqA4 TRP 119 HD1 0.03 0.13 0.03 -0.04 7.22 7.37 1xfqA4 TRP 119 HE1 -0.00 -0.08 -0.03 -0.04 10.20 10.05 1xfqA4 TRP 119 HE3 -0.82 0.05 -0.23 -0.04 7.59 6.55 1xfqA4 TRP 119 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 1xfqA4 TRP 119 HZ3 -0.21 0.02 -0.21 -0.04 7.13 6.69 1xfqA4 TRP 119 HH2 -0.04 0.01 -0.09 -0.04 7.19 7.04 1xfqA4 VAL 120 H -0.10 0.79 0.41 -0.55 8.24 8.80 1xfqA4 VAL 120 HA 0.10 0.08 0.78 -0.75 4.13 4.34 1xfqA4 VAL 120 HB -0.27 0.03 0.29 -0.04 2.12 2.13 1xfqA4 VAL 120 HG13 -0.22 -0.02 -0.13 -0.04 0.97 0.57 1xfqA4 VAL 120 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 1xfqA4 PHE 121 H 0.38 0.59 0.18 -0.55 8.34 8.93 1xfqA4 PHE 121 HA 0.12 0.39 1.06 -0.75 4.62 5.44 1xfqA4 PHE 121 HB2 0.20 -0.05 0.28 -0.04 3.15 3.53 1xfqA4 PHE 121 HB3 0.14 0.11 0.01 -0.04 3.06 3.27 1xfqA4 PHE 121 HD2 0.07 0.26 -0.02 -0.04 7.28 7.55 1xfqA4 PHE 121 HE2 -0.14 -0.03 -0.06 -0.04 7.38 7.11 1xfqA4 PHE 121 HZ -0.85 -0.02 -0.07 -0.04 7.32 6.34 1xfqA4 VAL 122 H 0.19 0.61 0.39 -0.55 8.24 8.89 1xfqA4 VAL 122 HA 0.23 0.43 1.15 -0.75 4.13 5.18 1xfqA4 VAL 122 HB 0.26 -0.06 0.06 -0.04 2.12 2.34 1xfqA4 VAL 122 HG13 0.33 -0.01 -0.21 -0.04 0.97 1.03 1xfqA4 VAL 122 HG23 0.28 0.04 0.07 -0.04 0.95 1.30 1xfqA4 LYS 123 H 0.17 0.38 0.34 -0.55 8.42 8.75 1xfqA4 LYS 123 HA 0.12 0.06 0.36 -0.75 4.32 4.10 1xfqA4 LYS 123 HB2 0.03 0.00 0.01 -0.04 1.87 1.88 1xfqA4 LYS 123 HB3 0.19 0.16 -0.04 -0.04 1.79 2.06 1xfqA4 LYS 123 HG2 0.13 0.06 -0.15 -0.04 1.46 1.46 1xfqA4 LYS 123 HG3 0.07 -0.07 -0.18 -0.04 1.46 1.24 1xfqA4 LYS 123 HD2 0.08 0.01 -0.10 -0.04 1.69 1.64 1xfqA4 LYS 123 HD3 0.16 0.01 -0.11 -0.04 1.68 1.70 1xfqA4 LYS 123 HE2 0.06 0.02 -0.12 -0.04 2.99 2.90 1xfqA4 LYS 123 HE3 0.04 -0.04 -0.11 -0.04 2.99 2.84 1xfqA4 ARG 124 H 0.02 0.18 0.10 -0.55 8.46 8.20 1xfqA4 ARG 124 HA 0.06 0.17 0.93 -0.75 4.34 4.75 1xfqA4 ARG 124 HB2 0.03 0.06 0.02 -0.04 1.90 1.98 1xfqA4 ARG 124 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.74 1xfqA4 ARG 124 HG2 -0.00 -0.06 0.14 -0.04 1.67 1.70 1xfqA4 ARG 124 HG3 -0.03 0.02 0.19 -0.04 1.67 1.81 1xfqA4 ARG 124 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 1xfqA4 ARG 124 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.20 1xfqA4 VAL 125 H 0.04 0.22 0.16 -0.55 8.24 8.11 1xfqA4 VAL 125 HA 0.01 0.17 0.49 -0.75 4.13 4.04 1xfqA4 VAL 125 HB 0.00 0.07 -0.19 -0.04 2.12 1.96 1xfqA4 VAL 125 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1xfqA4 VAL 125 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92