============================================================================= 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 10.685 -7.350 -8.195 -99.200 -91.000 TYR 17 0.840 2.256 -7.145 -4.369 -99.200 -91.000 PHE 37 1.000 -13.298 -4.445 8.223 -99.200 -91.000 PHE 38 1.000 -5.664 -8.835 11.257 -99.200 -91.000 PHE 50 1.000 1.328 8.690 8.487 -99.200 -91.000 TYR 51 0.840 -0.159 1.563 3.503 -99.200 -91.000 PHE 54 1.000 -4.818 3.570 3.394 -99.200 -91.000 PHE 67 1.000 8.765 13.414 0.383 -99.200 -91.000 TYR 69 0.840 9.314 9.587 5.701 -99.200 -91.000 PHE 71 1.000 11.071 4.979 6.623 -99.200 -91.000 TYR 73 0.840 20.083 12.451 10.676 -99.200 -91.000 HIS 83 0.900 2.094 7.622 -8.128 -99.200 -91.000 TYR 93 0.840 -8.233 5.769 -0.915 -99.200 -91.000 TRP 94 1.040 -4.709 1.881 -8.210 -99.200 -91.000 TRP6 94 1.020 -3.923 0.111 -9.542 -99.200 -91.000 PHE 96 1.000 1.085 2.229 -8.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA2 LEU 26 H -0.06 0.18 0.10 -0.55 8.37 8.05 1xfqA2 LEU 26 HA -0.02 -0.12 0.17 -0.75 4.35 3.62 1xfqA2 LEU 26 HB2 -0.06 -0.04 -0.10 -0.04 1.64 1.40 1xfqA2 LEU 26 HB3 -0.04 0.17 -0.20 -0.04 1.64 1.53 1xfqA2 LEU 26 HG -0.01 -0.00 -0.04 -0.04 1.64 1.56 1xfqA2 LEU 26 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.72 1xfqA2 LEU 26 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1xfqA2 ALA 27 H -0.02 0.09 0.04 -0.55 8.40 7.95 1xfqA2 ALA 27 HA -0.17 0.20 0.78 -0.75 4.34 4.39 1xfqA2 ALA 27 HB3 0.05 -0.02 0.10 -0.04 1.41 1.51 1xfqA2 PHE 28 H 0.19 0.08 0.20 -0.55 8.34 8.26 1xfqA2 PHE 28 HA 0.09 0.25 0.88 -0.75 4.62 5.07 1xfqA2 PHE 28 HB2 0.08 -0.03 0.14 -0.04 3.15 3.29 1xfqA2 PHE 28 HB3 0.11 0.00 0.08 -0.04 3.06 3.21 1xfqA2 PHE 28 HD2 0.07 -0.02 0.06 -0.04 7.28 7.35 1xfqA2 PHE 28 HE2 0.04 0.01 0.01 -0.04 7.38 7.40 1xfqA2 PHE 28 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1xfqA2 GLY 29 H 0.20 0.02 0.11 -0.55 8.43 8.22 1xfqA2 GLY 29 HA2 0.14 0.15 0.80 -0.51 4.01 4.60 1xfqA2 GLY 29 HA3 0.17 0.21 0.53 -0.51 4.01 4.41 1xfqA2 ALA 30 H -0.20 0.41 -0.25 -0.55 8.40 7.81 1xfqA2 ALA 30 HA 0.07 0.18 0.88 -0.75 4.34 4.72 1xfqA2 ALA 30 HB3 0.22 0.09 0.03 -0.04 1.41 1.71 1xfqA2 ILE 31 H -0.22 0.86 0.36 -0.55 8.25 8.70 1xfqA2 ILE 31 HA -0.25 0.08 1.15 -0.75 4.18 4.41 1xfqA2 ILE 31 HB -0.10 0.01 0.02 -0.04 1.89 1.78 1xfqA2 ILE 31 HG12 -0.10 -0.01 -0.17 -0.04 1.49 1.18 1xfqA2 ILE 31 HG13 0.12 0.04 0.19 -0.04 1.21 1.52 1xfqA2 ILE 31 HG23 -0.00 0.00 0.08 -0.04 0.93 0.98 1xfqA2 ILE 31 HD13 0.15 -0.01 -0.01 -0.04 0.88 0.96 1xfqA2 GLN 32 H -0.31 0.88 0.47 -0.55 8.47 8.96 1xfqA2 GLN 32 HA -0.72 0.12 1.13 -0.75 4.36 4.14 1xfqA2 GLN 32 HB2 -3.24 0.02 0.10 -0.04 2.15 -1.01 1xfqA2 GLN 32 HB3 -1.34 0.02 0.09 -0.04 2.02 0.75 1xfqA2 GLN 32 HG2 -0.81 0.05 -0.02 -0.04 2.40 1.58 1xfqA2 GLN 32 HG3 -0.54 -0.25 0.12 -0.04 2.39 1.69 1xfqA2 GLN 32 HE21 -0.62 0.02 -0.07 -0.04 6.97 6.27 1xfqA2 GLN 32 HE22 -0.33 -0.03 -0.12 -0.04 7.69 7.18 1xfqA2 LEU 33 H -0.34 0.54 0.29 -0.55 8.37 8.31 1xfqA2 LEU 33 HA -0.16 -0.04 1.07 -0.75 4.35 4.47 1xfqA2 LEU 33 HB2 -0.03 0.17 0.12 -0.04 1.64 1.85 1xfqA2 LEU 33 HB3 -0.09 -0.08 -0.05 -0.04 1.64 1.39 1xfqA2 LEU 33 HG -0.12 0.06 0.02 -0.04 1.64 1.56 1xfqA2 LEU 33 HD13 0.10 -0.03 -0.28 -0.04 0.93 0.68 1xfqA2 LEU 33 HD23 -0.17 -0.02 -0.13 -0.04 0.89 0.53 1xfqA2 ASP 34 H -0.04 0.70 0.40 -0.55 8.40 8.91 1xfqA2 ASP 34 HA -0.10 0.03 1.11 -0.75 4.63 4.92 1xfqA2 ASP 34 HB2 -0.05 0.10 0.16 -0.04 2.71 2.88 1xfqA2 ASP 34 HB3 -0.08 0.10 0.15 -0.04 2.70 2.82 1xfqA2 GLY 35 H -0.05 0.22 -0.19 -0.55 8.43 7.87 1xfqA2 GLY 35 HA2 0.39 0.13 0.28 -0.51 4.01 4.30 1xfqA2 GLY 35 HA3 0.31 0.08 0.23 -0.51 4.01 4.12 1xfqA2 ASP 36 H 0.06 0.01 -0.34 -0.55 8.40 7.59 1xfqA2 ASP 36 HA 0.09 0.14 0.48 -0.75 4.63 4.58 1xfqA2 ASP 36 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1xfqA2 ASP 36 HB3 0.02 -0.08 0.01 -0.04 2.70 2.60 1xfqA2 GLY 37 H 0.14 -0.01 -0.21 -0.55 8.43 7.80 1xfqA2 GLY 37 HA2 0.18 0.10 0.13 -0.51 4.01 3.90 1xfqA2 GLY 37 HA3 0.27 0.17 0.90 -0.51 4.01 4.83 1xfqA2 ASN 38 H 0.08 0.11 0.21 -0.55 8.53 8.39 1xfqA2 ASN 38 HA 0.07 0.24 0.84 -0.75 4.76 5.15 1xfqA2 ASN 38 HB2 0.01 -0.06 0.01 -0.04 2.88 2.80 1xfqA2 ASN 38 HB3 0.03 0.24 0.17 -0.04 2.79 3.19 1xfqA2 ASN 38 HD21 0.04 -0.14 -0.09 -0.04 7.03 6.80 1xfqA2 ASN 38 HD22 0.03 0.10 -0.24 -0.04 7.74 7.59 1xfqA2 ILE 39 H 0.01 0.45 0.30 -0.55 8.25 8.47 1xfqA2 ILE 39 HA -0.05 0.08 1.01 -0.75 4.18 4.47 1xfqA2 ILE 39 HB -0.01 -0.13 0.25 -0.04 1.89 1.96 1xfqA2 ILE 39 HG12 -0.01 0.06 0.00 -0.04 1.49 1.50 1xfqA2 ILE 39 HG13 -0.00 -0.03 -0.01 -0.04 1.21 1.13 1xfqA2 ILE 39 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1xfqA2 ILE 39 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.87 1xfqA2 LEU 40 H -0.13 0.47 0.50 -0.55 8.37 8.67 1xfqA2 LEU 40 HA -0.07 0.21 0.92 -0.75 4.35 4.65 1xfqA2 LEU 40 HB2 -0.14 -0.06 -0.03 -0.04 1.64 1.37 1xfqA2 LEU 40 HB3 -0.25 0.02 0.02 -0.04 1.64 1.39 1xfqA2 LEU 40 HG -0.11 0.01 -0.15 -0.04 1.64 1.35 1xfqA2 LEU 40 HD13 -0.06 0.01 0.05 -0.04 0.93 0.89 1xfqA2 LEU 40 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.62 1xfqA2 GLN 41 H -0.18 0.50 0.39 -0.55 8.47 8.63 1xfqA2 GLN 41 HA -0.02 0.14 0.53 -0.75 4.36 4.25 1xfqA2 GLN 41 HB2 -0.08 0.17 -0.10 -0.04 2.15 2.10 1xfqA2 GLN 41 HB3 -0.19 -0.09 0.01 -0.04 2.02 1.71 1xfqA2 GLN 41 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 1xfqA2 GLN 41 HG3 -0.00 -0.04 -0.31 -0.04 2.39 2.00 1xfqA2 GLN 41 HE21 0.01 -0.03 0.02 -0.04 6.97 6.94 1xfqA2 GLN 41 HE22 0.02 0.02 0.06 -0.04 7.69 7.75 1xfqA2 TYR 42 H 0.09 0.27 0.14 -0.55 8.29 8.25 1xfqA2 TYR 42 HA -0.04 0.13 1.18 -0.75 4.56 5.08 1xfqA2 TYR 42 HB2 -0.02 -0.13 0.15 -0.04 3.06 3.02 1xfqA2 TYR 42 HB3 -0.00 0.01 0.18 -0.04 2.98 3.13 1xfqA2 TYR 42 HD2 0.01 -0.06 -0.09 -0.04 7.15 6.97 1xfqA2 TYR 42 HE2 0.06 0.00 -0.07 -0.04 6.85 6.81 1xfqA2 ASN 43 H -0.28 0.69 0.29 -0.55 8.53 8.68 1xfqA2 ASN 43 HA 0.02 0.05 0.66 -0.75 4.76 4.74 1xfqA2 ASN 43 HB2 0.07 0.03 0.17 -0.04 2.88 3.11 1xfqA2 ASN 43 HB3 0.08 -0.01 0.05 -0.04 2.79 2.86 1xfqA2 ASN 43 HD21 0.11 0.05 -0.24 -0.04 7.03 6.91 1xfqA2 ASN 43 HD22 0.18 -0.01 -0.15 -0.04 7.74 7.72 1xfqA2 ALA 44 H 0.06 0.12 0.29 -0.55 8.40 8.33 1xfqA2 ALA 44 HA -0.07 0.15 0.29 -0.75 4.34 3.96 1xfqA2 ALA 44 HB3 0.14 0.03 0.08 -0.04 1.41 1.61 1xfqA2 ALA 45 H 0.06 0.01 0.19 -0.55 8.40 8.11 1xfqA2 ALA 45 HA 0.05 0.15 0.93 -0.75 4.34 4.71 1xfqA2 ALA 45 HB3 0.08 0.05 0.05 -0.04 1.41 1.55 1xfqA2 GLU 46 H 0.02 0.27 0.02 -0.55 8.60 8.37 1xfqA2 GLU 46 HA 0.02 0.15 0.66 -0.75 4.29 4.37 1xfqA2 GLU 46 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1xfqA2 GLU 46 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 1xfqA2 GLU 46 HG2 0.00 -0.06 -0.09 -0.04 2.34 2.15 1xfqA2 GLU 46 HG3 0.00 0.03 0.15 -0.04 2.34 2.48 1xfqA2 GLY 47 H 0.02 0.24 -0.02 -0.55 8.43 8.13 1xfqA2 GLY 47 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1xfqA2 GLY 47 HA3 0.01 0.24 0.86 -0.51 4.01 4.62 1xfqA2 ASP 48 H 0.03 -0.05 -0.31 -0.55 8.40 7.52 1xfqA2 ASP 48 HA 0.02 0.13 0.56 -0.75 4.63 4.59 1xfqA2 ASP 48 HB2 0.04 -0.08 0.14 -0.04 2.71 2.77 1xfqA2 ASP 48 HB3 0.04 0.07 -0.02 -0.04 2.70 2.74 1xfqA2 ILE 49 H 0.02 0.25 0.22 -0.55 8.25 8.19 1xfqA2 ILE 49 HA 0.01 0.15 0.92 -0.75 4.18 4.51 1xfqA2 ILE 49 HB 0.01 -0.01 0.15 -0.04 1.89 2.00 1xfqA2 ILE 49 HG12 0.01 0.10 -0.24 -0.04 1.49 1.33 1xfqA2 ILE 49 HG13 0.01 0.00 -0.02 -0.04 1.21 1.16 1xfqA2 ILE 49 HG23 0.01 0.03 -0.03 -0.04 0.93 0.90 1xfqA2 ILE 49 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 1xfqA2 THR 50 H 0.01 0.18 0.15 -0.55 8.28 8.07 1xfqA2 THR 50 HA 0.00 0.19 0.87 -0.75 4.39 4.70 1xfqA2 THR 50 HB -0.01 -0.07 0.05 -0.04 4.32 4.25 1xfqA2 THR 50 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.97 1xfqA2 GLY 51 H -0.00 0.09 -0.06 -0.55 8.43 7.92 1xfqA2 GLY 51 HA2 -0.00 0.25 0.85 -0.51 4.01 4.59 1xfqA2 GLY 51 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.84 1xfqA2 ARG 52 H -0.01 0.14 0.09 -0.55 8.46 8.13 1xfqA2 ARG 52 HA -0.01 0.17 0.79 -0.75 4.34 4.54 1xfqA2 ARG 52 HB2 -0.01 -0.02 0.24 -0.04 1.90 2.07 1xfqA2 ARG 52 HB3 -0.01 0.04 0.09 -0.04 1.80 1.87 1xfqA2 ARG 52 HG2 -0.01 0.06 0.02 -0.04 1.67 1.69 1xfqA2 ARG 52 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.60 1xfqA2 ARG 52 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1xfqA2 ARG 52 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 1xfqA2 ASP 53 H -0.02 0.39 0.00 -0.55 8.40 8.22 1xfqA2 ASP 53 HA -0.03 0.24 0.93 -0.75 4.63 5.02 1xfqA2 ASP 53 HB2 -0.02 -0.11 -0.22 -0.04 2.71 2.32 1xfqA2 ASP 53 HB3 -0.03 0.07 0.08 -0.04 2.70 2.78 1xfqA2 PRO 54 HA -0.05 0.17 0.40 -0.51 4.44 4.44 1xfqA2 PRO 54 HB2 -0.05 0.01 0.17 -0.04 2.28 2.37 1xfqA2 PRO 54 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1xfqA2 PRO 54 HG2 -0.03 0.03 0.04 -0.04 2.03 2.02 1xfqA2 PRO 54 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 1xfqA2 PRO 54 HD2 -0.04 0.08 0.06 -0.04 3.68 3.75 1xfqA2 PRO 54 HD3 -0.03 0.28 0.17 -0.04 3.65 4.03 1xfqA2 LYS 55 H -0.07 0.21 -0.75 -0.55 8.42 7.26 1xfqA2 LYS 55 HA -0.09 0.17 0.59 -0.75 4.32 4.23 1xfqA2 LYS 55 HB2 -0.10 0.08 -0.01 -0.04 1.87 1.80 1xfqA2 LYS 55 HB3 -0.18 -0.16 0.09 -0.04 1.79 1.49 1xfqA2 LYS 55 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.35 1xfqA2 LYS 55 HG3 -0.08 0.02 0.00 -0.04 1.46 1.35 1xfqA2 LYS 55 HD2 -0.05 0.07 -0.26 -0.04 1.69 1.40 1xfqA2 LYS 55 HD3 -0.05 -0.06 -0.18 -0.04 1.68 1.35 1xfqA2 LYS 55 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1xfqA2 LYS 55 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1xfqA2 GLN 56 H -0.20 0.16 0.04 -0.55 8.47 7.93 1xfqA2 GLN 56 HA -0.11 0.25 0.69 -0.75 4.36 4.43 1xfqA2 GLN 56 HB2 -0.15 0.01 0.06 -0.04 2.15 2.03 1xfqA2 GLN 56 HB3 -0.07 -0.06 0.15 -0.04 2.02 2.00 1xfqA2 GLN 56 HG2 -0.08 0.03 -0.14 -0.04 2.40 2.16 1xfqA2 GLN 56 HG3 -0.04 -0.00 -0.04 -0.04 2.39 2.26 1xfqA2 GLN 56 HE21 -0.10 0.09 -0.53 -0.04 6.97 6.39 1xfqA2 GLN 56 HE22 -0.10 0.04 -0.17 -0.04 7.69 7.42 1xfqA2 VAL 57 H -0.21 0.10 -0.59 -0.55 8.24 6.99 1xfqA2 VAL 57 HA -0.26 0.03 0.59 -0.75 4.13 3.74 1xfqA2 VAL 57 HB -0.10 0.08 0.11 -0.04 2.12 2.17 1xfqA2 VAL 57 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 1xfqA2 VAL 57 HG23 -0.33 -0.02 -0.05 -0.04 0.95 0.52 1xfqA2 ILE 58 H 0.01 0.24 0.08 -0.55 8.25 8.02 1xfqA2 ILE 58 HA -0.01 -0.12 0.23 -0.75 4.18 3.52 1xfqA2 ILE 58 HB 0.00 -0.14 -0.19 -0.04 1.89 1.52 1xfqA2 ILE 58 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.42 1xfqA2 ILE 58 HG13 -0.02 0.12 -0.18 -0.04 1.21 1.09 1xfqA2 ILE 58 HG23 0.01 0.01 -0.18 -0.04 0.93 0.72 1xfqA2 ILE 58 HD13 -0.02 0.06 -0.08 -0.04 0.88 0.80 1xfqA2 GLY 59 H -0.04 0.02 -0.21 -0.55 8.43 7.65 1xfqA2 GLY 59 HA2 -0.03 0.23 0.61 -0.51 4.01 4.32 1xfqA2 GLY 59 HA3 -0.05 0.13 0.19 -0.51 4.01 3.77 1xfqA2 LYS 60 H -0.02 0.01 0.04 -0.55 8.42 7.90 1xfqA2 LYS 60 HA -0.02 0.25 0.90 -0.75 4.32 4.69 1xfqA2 LYS 60 HB2 -0.02 0.07 -0.01 -0.04 1.87 1.87 1xfqA2 LYS 60 HB3 0.00 -0.20 0.18 -0.04 1.79 1.74 1xfqA2 LYS 60 HG2 0.04 -0.03 -0.19 -0.04 1.46 1.24 1xfqA2 LYS 60 HG3 0.07 0.09 -0.21 -0.04 1.46 1.37 1xfqA2 LYS 60 HD2 0.09 -0.05 -0.07 -0.04 1.69 1.62 1xfqA2 LYS 60 HD3 0.01 0.05 -0.01 -0.04 1.68 1.68 1xfqA2 LYS 60 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1xfqA2 LYS 60 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1xfqA2 ASN 61 H 0.04 0.30 -0.01 -0.55 8.53 8.32 1xfqA2 ASN 61 HA 0.09 0.10 0.96 -0.75 4.76 5.15 1xfqA2 ASN 61 HB2 0.08 0.02 0.02 -0.04 2.88 2.96 1xfqA2 ASN 61 HB3 0.04 0.03 -0.13 -0.04 2.79 2.69 1xfqA2 ASN 61 HD21 0.10 0.01 0.01 -0.04 7.03 7.10 1xfqA2 ASN 61 HD22 0.07 0.01 0.03 -0.04 7.74 7.82 1xfqA2 PHE 62 H 0.21 0.22 -0.07 -0.55 8.34 8.15 1xfqA2 PHE 62 HA 0.07 0.11 0.34 -0.75 4.62 4.38 1xfqA2 PHE 62 HB2 0.03 -0.02 -0.08 -0.04 3.15 3.05 1xfqA2 PHE 62 HB3 0.04 0.09 -0.03 -0.04 3.06 3.12 1xfqA2 PHE 62 HD2 0.03 0.08 -0.02 -0.04 7.28 7.33 1xfqA2 PHE 62 HE2 0.02 0.06 -0.03 -0.04 7.38 7.39 1xfqA2 PHE 62 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 1xfqA2 PHE 63 H 0.11 0.19 -0.01 -0.55 8.34 8.07 1xfqA2 PHE 63 HA -0.15 0.26 0.73 -0.75 4.62 4.72 1xfqA2 PHE 63 HB2 -0.05 -0.04 0.00 -0.04 3.15 3.02 1xfqA2 PHE 63 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.97 1xfqA2 PHE 63 HD2 -0.05 0.00 0.03 -0.04 7.28 7.22 1xfqA2 PHE 63 HE2 -0.04 -0.00 0.01 -0.04 7.38 7.31 1xfqA2 PHE 63 HZ -0.03 -0.00 0.02 -0.04 7.32 7.26 1xfqA2 LYS 64 H -0.89 0.05 -0.65 -0.55 8.42 6.37 1xfqA2 LYS 64 HA -0.34 0.21 0.66 -0.75 4.32 4.10 1xfqA2 LYS 64 HB2 -0.75 0.02 0.00 -0.04 1.87 1.10 1xfqA2 LYS 64 HB3 -0.18 -0.01 0.11 -0.04 1.79 1.67 1xfqA2 LYS 64 HG2 -0.05 0.02 -0.05 -0.04 1.46 1.35 1xfqA2 LYS 64 HG3 -0.08 -0.13 -0.12 -0.04 1.46 1.09 1xfqA2 LYS 64 HD2 0.23 0.20 0.09 -0.04 1.69 2.17 1xfqA2 LYS 64 HD3 0.13 -0.02 0.02 -0.04 1.68 1.77 1xfqA2 LYS 64 HE2 0.13 -0.08 -0.04 -0.04 2.99 2.96 1xfqA2 LYS 64 HE3 0.22 0.09 -0.08 -0.04 2.99 3.18 1xfqA2 ASP 65 H -0.72 0.17 -0.32 -0.55 8.40 6.99 1xfqA2 ASP 65 HA -0.13 0.01 0.60 -0.75 4.63 4.35 1xfqA2 ASP 65 HB2 0.11 -0.02 0.06 -0.04 2.71 2.82 1xfqA2 ASP 65 HB3 -0.13 0.09 0.12 -0.04 2.70 2.74 1xfqA2 VAL 66 H -0.06 0.08 0.13 -0.55 8.24 7.84 1xfqA2 VAL 66 HA -0.06 -0.05 0.34 -0.75 4.13 3.61 1xfqA2 VAL 66 HB -0.11 0.22 0.22 -0.04 2.12 2.42 1xfqA2 VAL 66 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.80 1xfqA2 VAL 66 HG23 -0.03 -0.03 -0.12 -0.04 0.95 0.73 1xfqA2 ALA 67 H -0.09 0.00 -0.02 -0.55 8.40 7.75 1xfqA2 ALA 67 HA -0.17 0.09 0.15 -0.75 4.34 3.66 1xfqA2 ALA 67 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 1xfqA2 PRO 68 HA -0.10 0.06 0.47 -0.51 4.44 4.37 1xfqA2 PRO 68 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 1xfqA2 PRO 68 HB3 -0.23 0.08 0.12 -0.04 2.02 1.96 1xfqA2 PRO 68 HG2 -0.27 -0.04 -0.08 -0.04 2.03 1.60 1xfqA2 PRO 68 HG3 -1.00 0.08 0.04 -0.04 2.03 1.11 1xfqA2 PRO 68 HD2 -0.23 -0.03 0.10 -0.04 3.68 3.48 1xfqA2 PRO 68 HD3 -0.40 0.22 -0.10 -0.04 3.65 3.34 1xfqA2 CYS 69 H -0.03 0.09 0.15 -0.55 8.50 8.17 1xfqA2 CYS 69 HA -0.01 0.06 0.58 -0.75 4.58 4.46 1xfqA2 CYS 69 HB2 -0.01 0.01 0.14 -0.04 2.97 3.07 1xfqA2 CYS 69 HB3 0.01 -0.01 0.16 -0.04 2.97 3.08 1xfqA2 THR 70 H 0.00 0.29 0.26 -0.55 8.28 8.29 1xfqA2 THR 70 HA 0.03 0.05 0.28 -0.75 4.39 3.99 1xfqA2 THR 70 HB 0.08 0.25 -0.08 -0.04 4.32 4.53 1xfqA2 THR 70 HG23 0.03 0.03 -0.15 -0.04 1.22 1.08 1xfqA2 ASP 71 H 0.01 0.20 -0.05 -0.55 8.40 8.01 1xfqA2 ASP 71 HA 0.00 0.16 0.65 -0.75 4.63 4.69 1xfqA2 ASP 71 HB2 -0.00 0.05 -0.04 -0.04 2.71 2.67 1xfqA2 ASP 71 HB3 -0.01 -0.00 0.16 -0.04 2.70 2.81 1xfqA2 SER 72 H 0.01 0.26 -0.15 -0.55 8.46 8.03 1xfqA2 SER 72 HA -0.02 0.16 0.46 -0.75 4.49 4.33 1xfqA2 SER 72 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 1xfqA2 SER 72 HB3 -0.04 0.03 -0.02 -0.04 3.93 3.86 1xfqA2 PRO 73 HA 0.04 0.10 0.52 -0.51 4.44 4.58 1xfqA2 PRO 73 HB2 0.05 -0.11 0.11 -0.04 2.28 2.28 1xfqA2 PRO 73 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 1xfqA2 PRO 73 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1xfqA2 PRO 73 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 1xfqA2 PRO 73 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 1xfqA2 PRO 73 HD3 -0.02 0.19 0.08 -0.04 3.65 3.87 1xfqA2 GLU 74 H 0.06 0.26 0.13 -0.55 8.60 8.50 1xfqA2 GLU 74 HA -0.11 0.14 0.53 -0.75 4.29 4.09 1xfqA2 GLU 74 HB2 0.11 0.00 0.11 -0.04 2.09 2.27 1xfqA2 GLU 74 HB3 0.07 0.00 0.11 -0.04 1.99 2.13 1xfqA2 GLU 74 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1xfqA2 GLU 74 HG3 0.04 0.09 0.02 -0.04 2.34 2.45 1xfqA2 PHE 75 H 0.09 0.52 -0.89 -0.55 8.34 7.50 1xfqA2 PHE 75 HA 0.12 0.04 0.28 -0.75 4.62 4.30 1xfqA2 PHE 75 HB2 0.01 0.01 -0.07 -0.04 3.15 3.07 1xfqA2 PHE 75 HB3 -0.02 0.11 -0.02 -0.04 3.06 3.09 1xfqA2 PHE 75 HD2 0.00 0.13 -0.18 -0.04 7.28 7.19 1xfqA2 PHE 75 HE2 -0.04 0.09 -0.05 -0.04 7.38 7.34 1xfqA2 PHE 75 HZ -0.02 0.09 -0.03 -0.04 7.32 7.32 1xfqA2 TYR 76 H -0.08 0.18 -0.06 -0.55 8.29 7.78 1xfqA2 TYR 76 HA 0.06 0.09 0.29 -0.75 4.56 4.24 1xfqA2 TYR 76 HB2 0.02 0.01 -0.11 -0.04 3.06 2.94 1xfqA2 TYR 76 HB3 0.03 0.07 0.01 -0.04 2.98 3.05 1xfqA2 TYR 76 HD2 -0.20 0.06 -0.32 -0.04 7.15 6.64 1xfqA2 TYR 76 HE2 -0.28 0.02 -0.11 -0.04 6.85 6.44 1xfqA2 GLY 77 H 0.11 0.15 0.14 -0.55 8.43 8.28 1xfqA2 GLY 77 HA2 -0.09 0.17 0.63 -0.51 4.01 4.22 1xfqA2 GLY 77 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1xfqA2 LYS 78 H -1.46 0.20 -0.09 -0.55 8.42 6.51 1xfqA2 LYS 78 HA -0.80 0.02 0.31 -0.75 4.32 3.10 1xfqA2 LYS 78 HB2 -0.17 0.34 0.20 -0.04 1.87 2.20 1xfqA2 LYS 78 HB3 -0.15 -0.12 0.22 -0.04 1.79 1.70 1xfqA2 LYS 78 HG2 -0.09 -0.03 -0.24 -0.04 1.46 1.06 1xfqA2 LYS 78 HG3 -0.04 0.07 -0.07 -0.04 1.46 1.38 1xfqA2 LYS 78 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 1xfqA2 LYS 78 HD3 0.19 -0.03 0.02 -0.04 1.68 1.82 1xfqA2 LYS 78 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1xfqA2 LYS 78 HE3 0.18 0.01 -0.01 -0.04 2.99 3.12 1xfqA2 PHE 79 H -0.26 0.80 0.07 -0.55 8.34 8.40 1xfqA2 PHE 79 HA -0.24 0.04 0.12 -0.75 4.62 3.79 1xfqA2 PHE 79 HB2 0.04 -0.08 -0.12 -0.04 3.15 2.94 1xfqA2 PHE 79 HB3 0.02 0.21 0.06 -0.04 3.06 3.31 1xfqA2 PHE 79 HD2 -0.17 0.01 -0.15 -0.04 7.28 6.93 1xfqA2 PHE 79 HE2 -0.10 0.06 -0.12 -0.04 7.38 7.17 1xfqA2 PHE 79 HZ 0.00 0.02 -0.17 -0.04 7.32 7.13 1xfqA2 LYS 80 H -0.03 0.06 -0.38 -0.55 8.42 7.52 1xfqA2 LYS 80 HA -0.04 0.14 0.37 -0.75 4.32 4.04 1xfqA2 LYS 80 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 1xfqA2 LYS 80 HB3 0.03 0.06 -0.01 -0.04 1.79 1.83 1xfqA2 LYS 80 HG2 0.13 0.07 -0.01 -0.04 1.46 1.61 1xfqA2 LYS 80 HG3 0.17 -0.01 -0.03 -0.04 1.46 1.55 1xfqA2 LYS 80 HD2 0.14 -0.03 -0.04 -0.04 1.69 1.71 1xfqA2 LYS 80 HD3 0.08 0.03 -0.02 -0.04 1.68 1.73 1xfqA2 LYS 80 HE2 0.11 0.05 -0.03 -0.04 2.99 3.08 1xfqA2 LYS 80 HE3 0.14 -0.06 -0.07 -0.04 2.99 2.96 1xfqA2 GLU 81 H -0.12 0.19 -0.12 -0.55 8.60 8.01 1xfqA2 GLU 81 HA -0.07 0.10 0.49 -0.75 4.29 4.06 1xfqA2 GLU 81 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.06 1xfqA2 GLU 81 HB3 -0.09 0.11 0.12 -0.04 1.99 2.09 1xfqA2 GLU 81 HG2 -0.05 0.02 -0.07 -0.04 2.34 2.19 1xfqA2 GLU 81 HG3 -0.03 0.01 0.05 -0.04 2.34 2.32 1xfqA2 GLY 82 H -0.24 0.63 -0.18 -0.55 8.43 8.09 1xfqA2 GLY 82 HA2 -0.20 0.04 0.31 -0.51 4.01 3.65 1xfqA2 GLY 82 HA3 -0.41 0.06 0.20 -0.51 4.01 3.35 1xfqA2 VAL 83 H -0.44 0.42 -0.32 -0.55 8.24 7.36 1xfqA2 VAL 83 HA -0.21 0.00 0.43 -0.75 4.13 3.60 1xfqA2 VAL 83 HB -0.18 0.17 0.21 -0.04 2.12 2.27 1xfqA2 VAL 83 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.82 1xfqA2 VAL 83 HG23 -0.58 0.11 0.09 -0.04 0.95 0.53 1xfqA2 ALA 84 H -0.11 0.31 -0.14 -0.55 8.40 7.92 1xfqA2 ALA 84 HA -0.02 0.09 0.25 -0.75 4.34 3.91 1xfqA2 ALA 84 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1xfqA2 SER 85 H -0.07 0.50 -0.23 -0.55 8.46 8.11 1xfqA2 SER 85 HA -0.02 0.05 0.59 -0.75 4.49 4.35 1xfqA2 SER 85 HB2 -0.05 0.11 0.09 -0.04 3.95 4.05 1xfqA2 SER 85 HB3 -0.06 -0.10 -0.00 -0.04 3.93 3.73 1xfqA2 GLY 86 H -0.03 0.24 -0.47 -0.55 8.43 7.63 1xfqA2 GLY 86 HA2 0.06 0.08 0.32 -0.51 4.01 3.96 1xfqA2 GLY 86 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 1xfqA2 ASN 87 H 0.01 0.18 -0.14 -0.55 8.53 8.04 1xfqA2 ASN 87 HA 0.09 0.11 0.56 -0.75 4.76 4.78 1xfqA2 ASN 87 HB2 0.03 -0.05 0.13 -0.04 2.88 2.95 1xfqA2 ASN 87 HB3 0.03 0.16 -0.10 -0.04 2.79 2.84 1xfqA2 ASN 87 HD21 0.01 -0.05 0.09 -0.04 7.03 7.03 1xfqA2 ASN 87 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 1xfqA2 LEU 88 H 0.08 0.21 0.05 -0.55 8.37 8.17 1xfqA2 LEU 88 HA -0.10 0.07 0.47 -0.75 4.35 4.03 1xfqA2 LEU 88 HB2 -0.70 0.08 -0.04 -0.04 1.64 0.94 1xfqA2 LEU 88 HB3 -0.28 -0.05 0.08 -0.04 1.64 1.35 1xfqA2 LEU 88 HG -0.30 -0.03 -0.01 -0.04 1.64 1.26 1xfqA2 LEU 88 HD13 -0.74 -0.02 -0.10 -0.04 0.93 0.03 1xfqA2 LEU 88 HD23 -0.07 0.02 -0.23 -0.04 0.89 0.57 1xfqA2 ASN 89 H 0.01 0.38 0.25 -0.55 8.53 8.63 1xfqA2 ASN 89 HA 0.07 0.31 0.56 -0.75 4.76 4.95 1xfqA2 ASN 89 HB2 0.08 0.02 0.23 -0.04 2.88 3.17 1xfqA2 ASN 89 HB3 0.07 -0.10 -0.15 -0.04 2.79 2.58 1xfqA2 ASN 89 HD21 0.04 0.12 -0.00 -0.04 7.03 7.15 1xfqA2 ASN 89 HD22 0.03 -0.03 0.08 -0.04 7.74 7.78 1xfqA2 THR 90 H 0.11 0.43 0.29 -0.55 8.28 8.56 1xfqA2 THR 90 HA 0.11 0.15 0.75 -0.75 4.39 4.65 1xfqA2 THR 90 HB 0.12 -0.01 0.11 -0.04 4.32 4.50 1xfqA2 THR 90 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1xfqA2 MET 91 H 0.15 0.21 0.15 -0.55 8.47 8.43 1xfqA2 MET 91 HA 0.23 0.60 0.60 -0.75 4.52 5.20 1xfqA2 MET 91 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 1xfqA2 MET 91 HB3 0.16 0.07 0.17 -0.04 2.03 2.38 1xfqA2 MET 91 HG2 0.06 -0.03 -0.01 -0.04 2.63 2.61 1xfqA2 MET 91 HG3 0.03 -0.01 0.11 -0.04 2.56 2.65 1xfqA2 MET 91 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 1xfqA2 PHE 92 H 0.24 0.44 0.22 -0.55 8.34 8.68 1xfqA2 PHE 92 HA 0.06 0.14 0.76 -0.75 4.62 4.83 1xfqA2 PHE 92 HB2 0.07 0.06 -0.14 -0.04 3.15 3.09 1xfqA2 PHE 92 HB3 0.10 -0.04 -0.00 -0.04 3.06 3.08 1xfqA2 PHE 92 HD2 0.12 -0.02 -0.07 -0.04 7.28 7.27 1xfqA2 PHE 92 HE2 0.15 -0.04 0.01 -0.04 7.38 7.45 1xfqA2 PHE 92 HZ 0.04 -0.03 0.05 -0.04 7.32 7.34 1xfqA2 GLU 93 H -0.66 0.19 0.16 -0.55 8.60 7.75 1xfqA2 GLU 93 HA -0.09 0.23 1.31 -0.75 4.29 4.98 1xfqA2 GLU 93 HB2 -0.30 -0.03 0.18 -0.04 2.09 1.89 1xfqA2 GLU 93 HB3 -0.13 0.09 0.00 -0.04 1.99 1.91 1xfqA2 GLU 93 HG2 -0.05 -0.04 -0.04 -0.04 2.34 2.17 1xfqA2 GLU 93 HG3 -0.12 -0.04 -0.01 -0.04 2.34 2.13 1xfqA2 TYR 94 H 0.08 0.58 0.31 -0.55 8.29 8.70 1xfqA2 TYR 94 HA -0.05 0.12 0.84 -0.75 4.56 4.72 1xfqA2 TYR 94 HB2 0.23 -0.03 -0.06 -0.04 3.06 3.16 1xfqA2 TYR 94 HB3 -0.01 -0.05 0.09 -0.04 2.98 2.98 1xfqA2 TYR 94 HD2 -0.37 -0.05 -0.12 -0.04 7.15 6.57 1xfqA2 TYR 94 HE2 -0.42 -0.05 -0.01 -0.04 6.85 6.32 1xfqA2 THR 95 H -0.47 0.14 0.23 -0.55 8.28 7.63 1xfqA2 THR 95 HA -0.09 0.22 1.03 -0.75 4.39 4.80 1xfqA2 THR 95 HB -0.09 0.18 0.01 -0.04 4.32 4.38 1xfqA2 THR 95 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1xfqA2 PHE 96 H 0.15 0.66 0.26 -0.55 8.34 8.86 1xfqA2 PHE 96 HA -0.05 0.08 0.99 -0.75 4.62 4.88 1xfqA2 PHE 96 HB2 0.02 0.00 0.22 -0.04 3.15 3.34 1xfqA2 PHE 96 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 1xfqA2 PHE 96 HD2 0.10 0.13 -0.06 -0.04 7.28 7.42 1xfqA2 PHE 96 HE2 0.17 -0.04 -0.08 -0.04 7.38 7.39 1xfqA2 PHE 96 HZ 0.16 -0.03 -0.07 -0.04 7.32 7.34 1xfqA2 ASP 97 H 0.00 0.12 0.07 -0.55 8.40 8.05 1xfqA2 ASP 97 HA -0.09 0.02 0.32 -0.75 4.63 4.13 1xfqA2 ASP 97 HB2 -0.02 -0.00 -0.12 -0.04 2.71 2.52 1xfqA2 ASP 97 HB3 -0.03 0.23 0.11 -0.04 2.70 2.96 1xfqA2 TYR 98 H -0.43 -0.10 0.24 -0.55 8.29 7.45 1xfqA2 TYR 98 HA -0.00 0.25 0.55 -0.75 4.56 4.60 1xfqA2 TYR 98 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.14 1xfqA2 TYR 98 HB3 -0.02 0.13 -0.09 -0.04 2.98 2.96 1xfqA2 TYR 98 HD2 -0.01 0.02 -0.25 -0.04 7.15 6.87 1xfqA2 TYR 98 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 1xfqA2 GLN 99 H -0.22 -0.06 0.18 -0.55 8.47 7.83 1xfqA2 GLN 99 HA 0.03 0.21 0.98 -0.75 4.36 4.83 1xfqA2 GLN 99 HB2 -0.16 0.00 0.03 -0.04 2.15 1.98 1xfqA2 GLN 99 HB3 -0.15 0.01 0.21 -0.04 2.02 2.05 1xfqA2 GLN 99 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 1xfqA2 GLN 99 HG3 -0.02 0.03 -0.12 -0.04 2.39 2.24 1xfqA2 GLN 99 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.96 1xfqA2 GLN 99 HE22 0.07 0.02 0.00 -0.04 7.69 7.75 1xfqA2 MET 100 H 0.02 0.25 0.07 -0.55 8.47 8.26 1xfqA2 MET 100 HA 0.01 0.04 0.28 -0.75 4.52 4.09 1xfqA2 MET 100 HB2 -0.02 0.21 -0.01 -0.04 2.15 2.29 1xfqA2 MET 100 HB3 -0.01 0.00 0.19 -0.04 2.03 2.17 1xfqA2 MET 100 HG2 0.00 0.02 0.02 -0.04 2.63 2.63 1xfqA2 MET 100 HG3 -0.00 -0.10 -0.22 -0.04 2.56 2.20 1xfqA2 MET 100 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.99 1xfqA2 THR 101 H 0.00 0.01 -0.73 -0.55 8.28 7.01 1xfqA2 THR 101 HA 0.00 0.23 0.90 -0.75 4.39 4.77 1xfqA2 THR 101 HB 0.00 -0.06 0.07 -0.04 4.32 4.29 1xfqA2 THR 101 HG23 0.03 -0.05 -0.03 -0.04 1.22 1.12 1xfqA2 PRO 102 HA 0.04 0.16 0.46 -0.51 4.44 4.59 1xfqA2 PRO 102 HB2 0.02 0.01 0.16 -0.04 2.28 2.43 1xfqA2 PRO 102 HB3 0.02 0.02 0.01 -0.04 2.02 2.02 1xfqA2 PRO 102 HG2 0.01 0.02 -0.06 -0.04 2.03 1.96 1xfqA2 PRO 102 HG3 0.01 0.04 -0.03 -0.04 2.03 2.01 1xfqA2 PRO 102 HD2 0.01 0.11 0.08 -0.04 3.68 3.84 1xfqA2 PRO 102 HD3 0.01 0.20 -0.19 -0.04 3.65 3.63 1xfqA2 THR 103 H 0.06 0.19 -0.70 -0.55 8.28 7.28 1xfqA2 THR 103 HA 0.06 0.05 0.49 -0.75 4.39 4.24 1xfqA2 THR 103 HB 0.19 0.02 0.24 -0.04 4.32 4.73 1xfqA2 THR 103 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.01 1xfqA2 LYS 104 H 0.09 0.27 0.34 -0.55 8.42 8.57 1xfqA2 LYS 104 HA 0.14 0.27 1.05 -0.75 4.32 5.03 1xfqA2 LYS 104 HB2 0.03 0.01 -0.11 -0.04 1.87 1.76 1xfqA2 LYS 104 HB3 0.05 -0.06 0.14 -0.04 1.79 1.87 1xfqA2 LYS 104 HG2 0.02 0.05 -0.26 -0.04 1.46 1.23 1xfqA2 LYS 104 HG3 -0.03 -0.01 -0.19 -0.04 1.46 1.19 1xfqA2 LYS 104 HD2 0.00 0.12 -0.08 -0.04 1.69 1.69 1xfqA2 LYS 104 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.47 1xfqA2 LYS 104 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1xfqA2 LYS 104 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1xfqA2 VAL 105 H 0.18 0.71 0.32 -0.55 8.24 8.91 1xfqA2 VAL 105 HA 0.13 0.29 0.96 -0.75 4.13 4.76 1xfqA2 VAL 105 HB 0.19 -0.07 0.07 -0.04 2.12 2.27 1xfqA2 VAL 105 HG13 0.19 -0.03 -0.21 -0.04 0.97 0.88 1xfqA2 VAL 105 HG23 0.39 0.02 -0.03 -0.04 0.95 1.28 1xfqA2 LYS 106 H 0.12 0.17 0.28 -0.55 8.42 8.44 1xfqA2 LYS 106 HA 0.07 0.22 1.07 -0.75 4.32 4.93 1xfqA2 LYS 106 HB2 0.05 0.08 0.02 -0.04 1.87 1.97 1xfqA2 LYS 106 HB3 0.10 -0.09 0.15 -0.04 1.79 1.91 1xfqA2 LYS 106 HG2 0.10 0.01 -0.29 -0.04 1.46 1.24 1xfqA2 LYS 106 HG3 0.02 -0.01 -0.15 -0.04 1.46 1.28 1xfqA2 LYS 106 HD2 0.08 -0.01 -0.16 -0.04 1.69 1.56 1xfqA2 LYS 106 HD3 0.01 0.01 -0.14 -0.04 1.68 1.50 1xfqA2 LYS 106 HE2 0.04 -0.00 -0.07 -0.04 2.99 2.92 1xfqA2 LYS 106 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 1xfqA2 VAL 107 H 0.17 0.74 0.27 -0.55 8.24 8.87 1xfqA2 VAL 107 HA 0.22 0.24 1.04 -0.75 4.13 4.87 1xfqA2 VAL 107 HB 0.20 -0.03 -0.06 -0.04 2.12 2.19 1xfqA2 VAL 107 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.94 1xfqA2 VAL 107 HG23 0.22 -0.03 0.14 -0.04 0.95 1.24 1xfqA2 HIS 108 H 0.32 0.89 0.27 -0.55 8.41 9.34 1xfqA2 HIS 108 HA 0.16 0.41 1.29 -0.75 4.63 5.74 1xfqA2 HIS 108 HB2 0.13 -0.05 0.03 -0.04 3.26 3.34 1xfqA2 HIS 108 HB3 0.32 -0.04 0.25 -0.04 3.20 3.68 1xfqA2 HIS 108 HD2 -0.25 -0.04 -0.03 -0.04 6.97 6.61 1xfqA2 HIS 108 HE1 0.03 -0.00 -0.11 -0.04 7.75 7.62 1xfqA2 MET 109 H 0.20 0.66 0.27 -0.55 8.47 9.05 1xfqA2 MET 109 HA 0.06 0.30 0.98 -0.75 4.52 5.10 1xfqA2 MET 109 HB2 0.08 -0.10 0.02 -0.04 2.15 2.12 1xfqA2 MET 109 HB3 0.07 0.05 0.01 -0.04 2.03 2.12 1xfqA2 MET 109 HG2 0.05 0.11 0.04 -0.04 2.63 2.79 1xfqA2 MET 109 HG3 0.14 -0.12 -0.36 -0.04 2.56 2.18 1xfqA2 MET 109 HE3 0.08 -0.01 -0.06 -0.04 2.10 2.08 1xfqA2 LYS 110 H 0.15 0.28 0.26 -0.55 8.42 8.56 1xfqA2 LYS 110 HA 0.09 0.18 0.97 -0.75 4.32 4.80 1xfqA2 LYS 110 HB2 0.02 0.09 0.00 -0.04 1.87 1.95 1xfqA2 LYS 110 HB3 -0.06 0.08 -0.14 -0.04 1.79 1.62 1xfqA2 LYS 110 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.33 1xfqA2 LYS 110 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.30 1xfqA2 LYS 110 HD2 -0.16 0.04 -0.10 -0.04 1.69 1.43 1xfqA2 LYS 110 HD3 -0.38 -0.04 -0.07 -0.04 1.68 1.15 1xfqA2 LYS 110 HE2 -0.23 -0.05 -0.10 -0.04 2.99 2.57 1xfqA2 LYS 110 HE3 -0.06 0.08 -0.08 -0.04 2.99 2.89 1xfqA2 LYS 111 H 0.18 0.38 0.12 -0.55 8.42 8.54 1xfqA2 LYS 111 HA 0.26 0.04 0.82 -0.75 4.32 4.68 1xfqA2 LYS 111 HB2 0.32 -0.13 0.09 -0.04 1.87 2.11 1xfqA2 LYS 111 HB3 0.12 -0.04 0.11 -0.04 1.79 1.94 1xfqA2 LYS 111 HG2 -0.01 0.10 -0.16 -0.04 1.46 1.35 1xfqA2 LYS 111 HG3 -0.13 0.04 0.13 -0.04 1.46 1.46 1xfqA2 LYS 111 HD2 0.13 -0.03 -0.16 -0.04 1.69 1.59 1xfqA2 LYS 111 HD3 0.06 -0.08 0.06 -0.04 1.68 1.68 1xfqA2 LYS 111 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1xfqA2 LYS 111 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.93 1xfqA2 ALA 112 H 0.02 0.39 0.27 -0.55 8.40 8.54 1xfqA2 ALA 112 HA 0.38 0.04 0.36 -0.75 4.34 4.36 1xfqA2 ALA 112 HB3 0.12 -0.01 -0.08 -0.04 1.41 1.40 1xfqA2 LEU 113 H 0.16 0.14 0.14 -0.55 8.37 8.26 1xfqA2 LEU 113 HA 0.03 0.18 0.35 -0.75 4.35 4.15 1xfqA2 LEU 113 HB2 0.02 0.03 0.16 -0.04 1.64 1.82 1xfqA2 LEU 113 HB3 0.03 0.04 0.13 -0.04 1.64 1.80 1xfqA2 LEU 113 HG 0.04 0.02 0.01 -0.04 1.64 1.67 1xfqA2 LEU 113 HD13 0.14 -0.03 0.04 -0.04 0.93 1.03 1xfqA2 LEU 113 HD23 0.05 0.02 -0.26 -0.04 0.89 0.65 1xfqA2 SER 114 H 0.04 -0.01 -1.02 -0.55 8.46 6.92 1xfqA2 SER 114 HA -0.00 0.18 0.55 -0.75 4.49 4.46 1xfqA2 SER 114 HB2 0.02 -0.04 -0.08 -0.04 3.95 3.81 1xfqA2 SER 114 HB3 -0.04 -0.01 -0.19 -0.04 3.93 3.66 1xfqA2 GLY 115 H -0.04 0.36 -0.40 -0.55 8.43 7.80 1xfqA2 GLY 115 HA2 -0.06 0.07 0.28 -0.51 4.01 3.80 1xfqA2 GLY 115 HA3 -0.06 0.09 0.71 -0.51 4.01 4.24 1xfqA2 ASP 116 H -0.09 0.24 0.12 -0.55 8.40 8.12 1xfqA2 ASP 116 HA -0.23 0.13 0.63 -0.75 4.63 4.40 1xfqA2 ASP 116 HB2 -0.06 0.08 0.13 -0.04 2.71 2.82 1xfqA2 ASP 116 HB3 -0.07 0.04 0.24 -0.04 2.70 2.87 1xfqA2 SER 117 H -0.68 0.65 0.37 -0.55 8.46 8.25 1xfqA2 SER 117 HA -0.25 -0.29 0.64 -0.75 4.49 3.83 1xfqA2 SER 117 HB2 -0.22 0.06 -0.02 -0.04 3.95 3.72 1xfqA2 SER 117 HB3 -0.17 0.12 0.20 -0.04 3.93 4.04 1xfqA2 TYR 118 H -0.08 0.93 0.44 -0.55 8.29 9.04 1xfqA2 TYR 118 HA 0.09 0.09 1.01 -0.75 4.56 5.00 1xfqA2 TYR 118 HB2 0.05 -0.03 -0.06 -0.04 3.06 2.99 1xfqA2 TYR 118 HB3 0.01 0.07 -0.08 -0.04 2.98 2.95 1xfqA2 TYR 118 HD2 -0.06 0.03 -0.07 -0.04 7.15 7.01 1xfqA2 TYR 118 HE2 -0.14 -0.05 -0.01 -0.04 6.85 6.61 1xfqA2 TRP 119 H 0.42 0.88 0.42 -0.55 7.97 9.15 1xfqA2 TRP 119 HA -0.19 0.03 0.95 -0.75 4.62 4.66 1xfqA2 TRP 119 HB2 -0.14 -0.01 0.19 -0.04 3.23 3.23 1xfqA2 TRP 119 HB3 -0.72 0.04 0.11 -0.04 3.23 2.62 1xfqA2 TRP 119 HD1 -0.03 0.18 0.04 -0.04 7.22 7.37 1xfqA2 TRP 119 HE1 -0.02 -0.10 -0.00 -0.04 10.20 10.03 1xfqA2 TRP 119 HE3 -0.52 0.04 -0.12 -0.04 7.59 6.95 1xfqA2 TRP 119 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.38 1xfqA2 TRP 119 HZ3 0.06 0.00 -0.11 -0.04 7.13 7.04 1xfqA2 TRP 119 HH2 0.03 0.02 -0.05 -0.04 7.19 7.15 1xfqA2 VAL 120 H -0.26 0.73 0.42 -0.55 8.24 8.57 1xfqA2 VAL 120 HA -0.03 0.15 0.88 -0.75 4.13 4.39 1xfqA2 VAL 120 HB -0.09 -0.02 0.25 -0.04 2.12 2.21 1xfqA2 VAL 120 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.81 1xfqA2 VAL 120 HG23 -0.18 0.00 -0.30 -0.04 0.95 0.44 1xfqA2 PHE 121 H 0.13 0.85 0.28 -0.55 8.34 9.05 1xfqA2 PHE 121 HA 0.10 0.24 1.15 -0.75 4.62 5.36 1xfqA2 PHE 121 HB2 0.19 -0.04 0.29 -0.04 3.15 3.55 1xfqA2 PHE 121 HB3 0.13 0.06 0.15 -0.04 3.06 3.35 1xfqA2 PHE 121 HD2 -0.06 0.13 0.06 -0.04 7.28 7.37 1xfqA2 PHE 121 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.16 1xfqA2 PHE 121 HZ -0.56 -0.01 -0.06 -0.04 7.32 6.65 1xfqA2 VAL 122 H 0.20 0.34 0.22 -0.55 8.24 8.46 1xfqA2 VAL 122 HA 0.20 0.67 1.24 -0.75 4.13 5.48 1xfqA2 VAL 122 HB 0.16 -0.08 0.12 -0.04 2.12 2.28 1xfqA2 VAL 122 HG13 0.18 -0.00 -0.18 -0.04 0.97 0.93 1xfqA2 VAL 122 HG23 0.15 -0.02 0.00 -0.04 0.95 1.05 1xfqA2 LYS 123 H 0.14 0.21 0.28 -0.55 8.42 8.50 1xfqA2 LYS 123 HA 0.12 0.06 0.72 -0.75 4.32 4.47 1xfqA2 LYS 123 HB2 0.10 0.08 -0.12 -0.04 1.87 1.90 1xfqA2 LYS 123 HB3 0.08 -0.04 0.11 -0.04 1.79 1.91 1xfqA2 LYS 123 HG2 0.09 -0.01 0.03 -0.04 1.46 1.53 1xfqA2 LYS 123 HG3 0.06 0.00 -0.03 -0.04 1.46 1.45 1xfqA2 LYS 123 HD2 0.06 -0.03 -0.79 -0.04 1.69 0.89 1xfqA2 LYS 123 HD3 0.04 0.01 -0.19 -0.04 1.68 1.51 1xfqA2 LYS 123 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 1xfqA2 LYS 123 HE3 0.05 -0.12 -0.10 -0.04 2.99 2.78 1xfqA2 ARG 124 H 0.09 0.13 0.13 -0.55 8.46 8.26 1xfqA2 ARG 124 HA 0.09 0.25 0.93 -0.75 4.34 4.85 1xfqA2 ARG 124 HB2 0.04 -0.01 0.15 -0.04 1.90 2.04 1xfqA2 ARG 124 HB3 0.05 0.07 0.09 -0.04 1.80 1.97 1xfqA2 ARG 124 HG2 0.08 0.02 -0.02 -0.04 1.67 1.71 1xfqA2 ARG 124 HG3 0.08 -0.10 0.04 -0.04 1.67 1.66 1xfqA2 ARG 124 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1xfqA2 ARG 124 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1xfqA2 VAL 125 H 0.07 0.89 0.30 -0.55 8.24 8.95 1xfqA2 VAL 125 HA 0.03 0.04 0.23 -0.75 4.13 3.69 1xfqA2 VAL 125 HB 0.03 0.19 0.13 -0.04 2.12 2.42 1xfqA2 VAL 125 HG13 0.02 -0.00 0.07 -0.04 0.97 1.01 1xfqA2 VAL 125 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87