============================================================================= 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 4.278 -5.877 -11.060 -99.200 -91.000 TYR 17 0.840 1.899 -8.211 -4.711 -99.200 -91.000 PHE 37 1.000 -6.326 -8.095 11.037 -99.200 -91.000 PHE 38 1.000 -13.069 -9.888 12.034 -99.200 -91.000 PHE 50 1.000 5.457 -0.255 1.118 -99.200 -91.000 TYR 51 0.840 -0.533 5.726 8.333 -99.200 -91.000 PHE 54 1.000 -4.726 3.220 3.857 -99.200 -91.000 PHE 67 1.000 7.125 10.709 2.938 -99.200 -91.000 TYR 69 0.840 10.233 5.717 5.761 -99.200 -91.000 PHE 71 1.000 13.145 1.609 4.623 -99.200 -91.000 TYR 73 0.840 19.266 6.010 13.049 -99.200 -91.000 HIS 83 0.900 1.220 9.225 -7.164 -99.200 -91.000 TYR 93 0.840 -8.423 5.806 -1.228 -99.200 -91.000 TRP 94 1.040 -4.812 1.518 -8.027 -99.200 -91.000 TRP6 94 1.020 -4.068 -0.342 -9.258 -99.200 -91.000 PHE 96 1.000 0.468 2.610 -9.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA20 LEU 26 H 0.05 0.05 -0.03 -0.55 8.37 7.88 1xfqA20 LEU 26 HA 0.05 -0.08 0.20 -0.75 4.35 3.76 1xfqA20 LEU 26 HB2 0.06 0.01 0.05 -0.04 1.64 1.72 1xfqA20 LEU 26 HB3 0.09 -0.01 0.10 -0.04 1.64 1.78 1xfqA20 LEU 26 HG 0.06 0.00 -0.06 -0.04 1.64 1.60 1xfqA20 LEU 26 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1xfqA20 LEU 26 HD23 0.21 -0.02 -0.28 -0.04 0.89 0.76 1xfqA20 ALA 27 H 0.05 0.17 0.03 -0.55 8.40 8.10 1xfqA20 ALA 27 HA 0.12 0.20 0.85 -0.75 4.34 4.76 1xfqA20 ALA 27 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1xfqA20 PHE 28 H 0.25 0.32 -0.03 -0.55 8.34 8.32 1xfqA20 PHE 28 HA 0.05 0.11 0.68 -0.75 4.62 4.71 1xfqA20 PHE 28 HB2 0.03 -0.02 0.09 -0.04 3.15 3.20 1xfqA20 PHE 28 HB3 0.01 0.06 0.31 -0.04 3.06 3.39 1xfqA20 PHE 28 HD2 -0.01 -0.10 -0.09 -0.04 7.28 7.04 1xfqA20 PHE 28 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 1xfqA20 PHE 28 HZ 0.02 -0.01 -0.11 -0.04 7.32 7.18 1xfqA20 GLY 29 H 0.06 0.41 0.11 -0.55 8.43 8.46 1xfqA20 GLY 29 HA2 0.16 0.07 0.53 -0.51 4.01 4.25 1xfqA20 GLY 29 HA3 0.12 0.36 0.53 -0.51 4.01 4.52 1xfqA20 ALA 30 H 0.36 0.54 -0.22 -0.55 8.40 8.53 1xfqA20 ALA 30 HA 0.10 0.17 0.82 -0.75 4.34 4.68 1xfqA20 ALA 30 HB3 0.52 0.01 0.01 -0.04 1.41 1.90 1xfqA20 ILE 31 H -0.06 0.69 0.29 -0.55 8.25 8.61 1xfqA20 ILE 31 HA -0.03 0.11 1.11 -0.75 4.18 4.61 1xfqA20 ILE 31 HB 0.28 0.06 0.05 -0.04 1.89 2.24 1xfqA20 ILE 31 HG12 -0.06 0.02 -0.18 -0.04 1.49 1.23 1xfqA20 ILE 31 HG13 0.16 -0.03 0.20 -0.04 1.21 1.49 1xfqA20 ILE 31 HG23 -0.04 0.02 0.08 -0.04 0.93 0.94 1xfqA20 ILE 31 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 1xfqA20 GLN 32 H -0.30 0.62 0.37 -0.55 8.47 8.62 1xfqA20 GLN 32 HA -0.69 0.12 1.15 -0.75 4.36 4.18 1xfqA20 GLN 32 HB2 -3.42 0.01 0.05 -0.04 2.15 -1.25 1xfqA20 GLN 32 HB3 -1.29 0.13 0.18 -0.04 2.02 1.00 1xfqA20 GLN 32 HG2 -0.78 0.04 -0.01 -0.04 2.40 1.60 1xfqA20 GLN 32 HG3 -0.54 -0.28 -0.10 -0.04 2.39 1.43 1xfqA20 GLN 32 HE21 -0.29 0.01 -0.11 -0.04 6.97 6.53 1xfqA20 GLN 32 HE22 -0.25 0.02 -0.12 -0.04 7.69 7.30 1xfqA20 LEU 33 H -0.28 0.69 0.37 -0.55 8.37 8.60 1xfqA20 LEU 33 HA -0.12 -0.24 1.18 -0.75 4.35 4.42 1xfqA20 LEU 33 HB2 0.05 0.20 0.02 -0.04 1.64 1.87 1xfqA20 LEU 33 HB3 -0.03 -0.09 -0.06 -0.04 1.64 1.41 1xfqA20 LEU 33 HG 0.05 0.14 0.08 -0.04 1.64 1.86 1xfqA20 LEU 33 HD13 0.39 -0.07 -0.17 -0.04 0.93 1.05 1xfqA20 LEU 33 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.80 1xfqA20 ASP 34 H -0.02 0.63 0.32 -0.55 8.40 8.79 1xfqA20 ASP 34 HA -0.09 0.07 0.72 -0.75 4.63 4.58 1xfqA20 ASP 34 HB2 -0.02 0.00 0.12 -0.04 2.71 2.77 1xfqA20 ASP 34 HB3 -0.04 0.10 0.08 -0.04 2.70 2.80 1xfqA20 GLY 35 H -0.09 0.12 0.26 -0.55 8.43 8.17 1xfqA20 GLY 35 HA2 0.33 0.18 0.54 -0.51 4.01 4.55 1xfqA20 GLY 35 HA3 0.01 0.07 0.45 -0.51 4.01 4.02 1xfqA20 ASP 36 H 0.12 0.03 -0.97 -0.55 8.40 7.04 1xfqA20 ASP 36 HA 0.09 0.28 0.88 -0.75 4.63 5.12 1xfqA20 ASP 36 HB2 0.04 -0.03 -0.12 -0.04 2.71 2.56 1xfqA20 ASP 36 HB3 0.06 -0.06 -0.05 -0.04 2.70 2.61 1xfqA20 GLY 37 H 0.18 0.01 0.12 -0.55 8.43 8.19 1xfqA20 GLY 37 HA2 0.27 0.02 0.21 -0.51 4.01 4.00 1xfqA20 GLY 37 HA3 0.13 0.24 0.89 -0.51 4.01 4.76 1xfqA20 ASN 38 H 0.09 -0.08 0.17 -0.55 8.53 8.16 1xfqA20 ASN 38 HA 0.01 0.17 0.94 -0.75 4.76 5.12 1xfqA20 ASN 38 HB2 0.03 -0.05 0.01 -0.04 2.88 2.83 1xfqA20 ASN 38 HB3 0.00 0.27 0.14 -0.04 2.79 3.17 1xfqA20 ASN 38 HD21 0.06 -0.14 -0.22 -0.04 7.03 6.70 1xfqA20 ASN 38 HD22 0.08 0.27 -0.15 -0.04 7.74 7.91 1xfqA20 ILE 39 H -0.03 0.21 0.30 -0.55 8.25 8.19 1xfqA20 ILE 39 HA -0.05 0.05 0.76 -0.75 4.18 4.20 1xfqA20 ILE 39 HB -0.05 0.01 0.30 -0.04 1.89 2.11 1xfqA20 ILE 39 HG12 -0.04 0.04 0.20 -0.04 1.49 1.64 1xfqA20 ILE 39 HG13 -0.06 -0.25 0.21 -0.04 1.21 1.08 1xfqA20 ILE 39 HG23 -0.05 0.05 -0.00 -0.04 0.93 0.88 1xfqA20 ILE 39 HD13 -0.04 0.06 -0.05 -0.04 0.88 0.81 1xfqA20 LEU 40 H -0.12 0.42 0.54 -0.55 8.37 8.66 1xfqA20 LEU 40 HA -0.07 0.22 0.97 -0.75 4.35 4.72 1xfqA20 LEU 40 HB2 -0.11 -0.14 -0.07 -0.04 1.64 1.28 1xfqA20 LEU 40 HB3 -0.21 0.05 -0.08 -0.04 1.64 1.35 1xfqA20 LEU 40 HG -0.11 0.05 -0.16 -0.04 1.64 1.38 1xfqA20 LEU 40 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1xfqA20 LEU 40 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 1xfqA20 GLN 41 H -0.20 0.56 0.29 -0.55 8.47 8.57 1xfqA20 GLN 41 HA -0.06 0.21 0.72 -0.75 4.36 4.47 1xfqA20 GLN 41 HB2 -0.11 0.05 -0.21 -0.04 2.15 1.84 1xfqA20 GLN 41 HB3 -0.22 -0.09 0.10 -0.04 2.02 1.77 1xfqA20 GLN 41 HG2 -0.08 0.04 -0.20 -0.04 2.40 2.11 1xfqA20 GLN 41 HG3 -0.05 0.06 0.11 -0.04 2.39 2.46 1xfqA20 GLN 41 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1xfqA20 GLN 41 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1xfqA20 TYR 42 H 0.04 0.61 0.29 -0.55 8.29 8.68 1xfqA20 TYR 42 HA -0.12 -0.03 0.99 -0.75 4.56 4.64 1xfqA20 TYR 42 HB2 -0.08 -0.09 0.03 -0.04 3.06 2.87 1xfqA20 TYR 42 HB3 -0.08 0.04 0.07 -0.04 2.98 2.96 1xfqA20 TYR 42 HD2 -0.07 -0.07 -0.05 -0.04 7.15 6.92 1xfqA20 TYR 42 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 1xfqA20 ASN 43 H -0.43 0.29 0.37 -0.55 8.53 8.21 1xfqA20 ASN 43 HA -0.37 0.09 0.89 -0.75 4.76 4.62 1xfqA20 ASN 43 HB2 -0.09 0.28 0.30 -0.04 2.88 3.34 1xfqA20 ASN 43 HB3 -0.20 -0.03 0.06 -0.04 2.79 2.58 1xfqA20 ASN 43 HD21 0.09 0.25 -0.01 -0.04 7.03 7.33 1xfqA20 ASN 43 HD22 0.13 -0.06 -0.06 -0.04 7.74 7.71 1xfqA20 ALA 44 H -0.50 0.22 0.24 -0.55 8.40 7.82 1xfqA20 ALA 44 HA -1.04 0.21 0.77 -0.75 4.34 3.53 1xfqA20 ALA 44 HB3 -0.23 0.00 -0.03 -0.04 1.41 1.11 1xfqA20 ALA 45 H -0.13 0.24 0.10 -0.55 8.40 8.06 1xfqA20 ALA 45 HA -0.03 0.16 1.01 -0.75 4.34 4.72 1xfqA20 ALA 45 HB3 0.15 0.03 0.02 -0.04 1.41 1.57 1xfqA20 GLU 46 H -0.01 0.18 0.13 -0.55 8.60 8.35 1xfqA20 GLU 46 HA 0.00 0.06 0.29 -0.75 4.29 3.88 1xfqA20 GLU 46 HB2 0.02 0.18 -0.13 -0.04 2.09 2.12 1xfqA20 GLU 46 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 1xfqA20 GLU 46 HG2 0.03 -0.11 -0.16 -0.04 2.34 2.06 1xfqA20 GLU 46 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 1xfqA20 GLY 47 H -0.02 -0.01 -0.28 -0.55 8.43 7.57 1xfqA20 GLY 47 HA2 0.01 0.14 0.40 -0.51 4.01 4.05 1xfqA20 GLY 47 HA3 0.00 -0.03 0.23 -0.51 4.01 3.70 1xfqA20 ASP 48 H -0.00 0.03 0.01 -0.55 8.40 7.88 1xfqA20 ASP 48 HA 0.00 0.26 0.85 -0.75 4.63 4.99 1xfqA20 ASP 48 HB2 0.00 0.05 -0.04 -0.04 2.71 2.67 1xfqA20 ASP 48 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1xfqA20 ILE 49 H 0.00 0.23 0.04 -0.55 8.25 7.97 1xfqA20 ILE 49 HA 0.00 0.17 0.84 -0.75 4.18 4.44 1xfqA20 ILE 49 HB 0.00 0.04 0.25 -0.04 1.89 2.15 1xfqA20 ILE 49 HG12 0.01 0.06 -0.18 -0.04 1.49 1.33 1xfqA20 ILE 49 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.10 1xfqA20 ILE 49 HG23 0.00 -0.00 0.07 -0.04 0.93 0.96 1xfqA20 ILE 49 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 1xfqA20 THR 50 H 0.00 0.13 -0.55 -0.55 8.28 7.31 1xfqA20 THR 50 HA -0.00 0.00 0.28 -0.75 4.39 3.92 1xfqA20 THR 50 HB 0.00 0.25 0.28 -0.04 4.32 4.81 1xfqA20 THR 50 HG23 0.00 -0.01 0.07 -0.04 1.22 1.25 1xfqA20 GLY 51 H -0.00 0.17 0.06 -0.55 8.43 8.12 1xfqA20 GLY 51 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 1xfqA20 GLY 51 HA3 -0.00 0.24 0.71 -0.51 4.01 4.45 1xfqA20 ARG 52 H -0.00 0.03 -0.44 -0.55 8.46 7.49 1xfqA20 ARG 52 HA -0.00 0.17 0.59 -0.75 4.34 4.33 1xfqA20 ARG 52 HB2 -0.00 -0.05 -0.10 -0.04 1.90 1.71 1xfqA20 ARG 52 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 1xfqA20 ARG 52 HG2 -0.00 0.05 -0.10 -0.04 1.67 1.58 1xfqA20 ARG 52 HG3 -0.00 -0.00 -0.12 -0.04 1.67 1.50 1xfqA20 ARG 52 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.15 1xfqA20 ARG 52 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 1xfqA20 ASP 53 H -0.01 0.13 0.10 -0.55 8.40 8.08 1xfqA20 ASP 53 HA -0.01 0.18 0.52 -0.75 4.63 4.58 1xfqA20 ASP 53 HB2 -0.01 0.01 0.02 -0.04 2.71 2.68 1xfqA20 ASP 53 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.61 1xfqA20 PRO 54 HA -0.01 0.10 0.40 -0.51 4.44 4.42 1xfqA20 PRO 54 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 1xfqA20 PRO 54 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1xfqA20 PRO 54 HG2 -0.01 0.06 0.09 -0.04 2.03 2.14 1xfqA20 PRO 54 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1xfqA20 PRO 54 HD2 -0.01 0.07 0.20 -0.04 3.68 3.91 1xfqA20 PRO 54 HD3 -0.01 0.24 0.27 -0.04 3.65 4.11 1xfqA20 LYS 55 H -0.01 0.13 -0.25 -0.55 8.42 7.73 1xfqA20 LYS 55 HA -0.02 0.16 0.45 -0.75 4.32 4.16 1xfqA20 LYS 55 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1xfqA20 LYS 55 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 1xfqA20 LYS 55 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1xfqA20 LYS 55 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 1xfqA20 LYS 55 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1xfqA20 LYS 55 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1xfqA20 LYS 55 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1xfqA20 LYS 55 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1xfqA20 GLN 56 H -0.01 0.38 -0.85 -0.55 8.47 7.44 1xfqA20 GLN 56 HA -0.02 0.20 0.81 -0.75 4.36 4.59 1xfqA20 GLN 56 HB2 -0.01 -0.07 -0.17 -0.04 2.15 1.85 1xfqA20 GLN 56 HB3 -0.01 0.11 -0.01 -0.04 2.02 2.07 1xfqA20 GLN 56 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1xfqA20 GLN 56 HG3 -0.02 0.00 0.17 -0.04 2.39 2.50 1xfqA20 GLN 56 HE21 -0.03 -0.00 0.02 -0.04 6.97 6.92 1xfqA20 GLN 56 HE22 -0.03 0.00 0.05 -0.04 7.69 7.68 1xfqA20 VAL 57 H -0.01 0.22 0.02 -0.55 8.24 7.92 1xfqA20 VAL 57 HA 0.02 0.21 0.64 -0.75 4.13 4.25 1xfqA20 VAL 57 HB 0.01 0.01 0.12 -0.04 2.12 2.21 1xfqA20 VAL 57 HG13 -0.01 0.03 0.24 -0.04 0.97 1.18 1xfqA20 VAL 57 HG23 0.09 -0.03 0.16 -0.04 0.95 1.13 1xfqA20 ILE 58 H -0.03 0.45 -0.45 -0.55 8.25 7.67 1xfqA20 ILE 58 HA -0.03 0.06 0.78 -0.75 4.18 4.23 1xfqA20 ILE 58 HB -0.05 -0.15 0.06 -0.04 1.89 1.71 1xfqA20 ILE 58 HG12 -0.06 0.02 -0.31 -0.04 1.49 1.10 1xfqA20 ILE 58 HG13 -0.05 0.06 -0.24 -0.04 1.21 0.93 1xfqA20 ILE 58 HG23 -0.04 -0.02 -0.45 -0.04 0.93 0.38 1xfqA20 ILE 58 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.49 1xfqA20 GLY 59 H -0.07 0.01 0.15 -0.55 8.43 7.97 1xfqA20 GLY 59 HA2 -0.10 0.28 0.90 -0.51 4.01 4.58 1xfqA20 GLY 59 HA3 -0.11 0.03 0.30 -0.51 4.01 3.73 1xfqA20 LYS 60 H -0.06 -0.07 0.18 -0.55 8.42 7.91 1xfqA20 LYS 60 HA -0.11 0.25 0.95 -0.75 4.32 4.65 1xfqA20 LYS 60 HB2 -0.04 0.09 0.01 -0.04 1.87 1.89 1xfqA20 LYS 60 HB3 -0.04 -0.38 0.29 -0.04 1.79 1.62 1xfqA20 LYS 60 HG2 0.00 0.32 0.21 -0.04 1.46 1.95 1xfqA20 LYS 60 HG3 0.01 -0.06 -0.19 -0.04 1.46 1.17 1xfqA20 LYS 60 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1xfqA20 LYS 60 HD3 0.16 0.02 -0.01 -0.04 1.68 1.81 1xfqA20 LYS 60 HE2 -0.10 -0.02 -0.10 -0.04 2.99 2.73 1xfqA20 LYS 60 HE3 -0.09 0.06 0.18 -0.04 2.99 3.10 1xfqA20 ASN 61 H -0.26 0.27 -0.02 -0.55 8.53 7.97 1xfqA20 ASN 61 HA -0.06 0.14 0.69 -0.75 4.76 4.78 1xfqA20 ASN 61 HB2 -0.09 0.03 -0.18 -0.04 2.88 2.60 1xfqA20 ASN 61 HB3 -0.17 0.01 0.10 -0.04 2.79 2.70 1xfqA20 ASN 61 HD21 -0.06 -0.02 -0.10 -0.04 7.03 6.80 1xfqA20 ASN 61 HD22 0.04 0.00 -0.12 -0.04 7.74 7.62 1xfqA20 PHE 62 H 0.05 0.25 -0.04 -0.55 8.34 8.05 1xfqA20 PHE 62 HA -0.08 0.16 0.70 -0.75 4.62 4.64 1xfqA20 PHE 62 HB2 -0.08 -0.03 -0.09 -0.04 3.15 2.91 1xfqA20 PHE 62 HB3 -0.19 0.01 -0.27 -0.04 3.06 2.58 1xfqA20 PHE 62 HD2 -0.20 -0.07 0.05 -0.04 7.28 7.02 1xfqA20 PHE 62 HE2 -0.08 -0.01 0.04 -0.04 7.38 7.28 1xfqA20 PHE 62 HZ -0.06 -0.01 0.03 -0.04 7.32 7.24 1xfqA20 PHE 63 H -0.00 0.20 0.09 -0.55 8.34 8.08 1xfqA20 PHE 63 HA 0.07 0.16 0.73 -0.75 4.62 4.83 1xfqA20 PHE 63 HB2 0.04 0.03 0.08 -0.04 3.15 3.27 1xfqA20 PHE 63 HB3 0.05 0.01 0.06 -0.04 3.06 3.13 1xfqA20 PHE 63 HD2 0.06 -0.00 -0.09 -0.04 7.28 7.21 1xfqA20 PHE 63 HE2 0.06 0.02 -0.01 -0.04 7.38 7.41 1xfqA20 PHE 63 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 1xfqA20 LYS 64 H -0.51 0.05 -0.10 -0.55 8.42 7.30 1xfqA20 LYS 64 HA -0.10 0.12 0.62 -0.75 4.32 4.21 1xfqA20 LYS 64 HB2 -0.02 0.04 -0.23 -0.04 1.87 1.61 1xfqA20 LYS 64 HB3 -0.47 -0.04 0.02 -0.04 1.79 1.26 1xfqA20 LYS 64 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1xfqA20 LYS 64 HG3 -0.14 0.23 -0.06 -0.04 1.46 1.45 1xfqA20 LYS 64 HD2 0.03 0.07 0.11 -0.04 1.69 1.85 1xfqA20 LYS 64 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1xfqA20 LYS 64 HE2 -0.06 -0.26 0.19 -0.04 2.99 2.81 1xfqA20 LYS 64 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 1xfqA20 ASP 65 H -0.13 0.15 0.06 -0.55 8.40 7.93 1xfqA20 ASP 65 HA -0.41 0.03 0.50 -0.75 4.63 3.99 1xfqA20 ASP 65 HB2 -0.13 -0.04 0.04 -0.04 2.71 2.54 1xfqA20 ASP 65 HB3 -0.08 0.04 0.06 -0.04 2.70 2.69 1xfqA20 VAL 66 H -0.33 0.01 0.08 -0.55 8.24 7.45 1xfqA20 VAL 66 HA -0.16 0.16 0.39 -0.75 4.13 3.77 1xfqA20 VAL 66 HB -0.24 0.21 0.03 -0.04 2.12 2.08 1xfqA20 VAL 66 HG13 -0.40 -0.02 0.04 -0.04 0.97 0.54 1xfqA20 VAL 66 HG23 -0.12 -0.00 -0.11 -0.04 0.95 0.68 1xfqA20 ALA 67 H -0.23 0.05 0.15 -0.55 8.40 7.83 1xfqA20 ALA 67 HA -0.08 -0.03 0.39 -0.75 4.34 3.86 1xfqA20 ALA 67 HB3 -0.08 0.07 0.11 -0.04 1.41 1.47 1xfqA20 PRO 68 HA -0.06 0.20 0.34 -0.51 4.44 4.41 1xfqA20 PRO 68 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.22 1xfqA20 PRO 68 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 1xfqA20 PRO 68 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 1xfqA20 PRO 68 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 1xfqA20 PRO 68 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 1xfqA20 PRO 68 HD3 -0.10 0.04 0.06 -0.04 3.65 3.61 1xfqA20 CYS 69 H -0.04 0.05 -0.03 -0.55 8.50 7.93 1xfqA20 CYS 69 HA -0.03 0.24 0.77 -0.75 4.58 4.80 1xfqA20 CYS 69 HB2 -0.02 -0.02 -0.00 -0.04 2.97 2.88 1xfqA20 CYS 69 HB3 -0.02 0.03 0.11 -0.04 2.97 3.04 1xfqA20 THR 70 H -0.05 0.11 -0.27 -0.55 8.28 7.53 1xfqA20 THR 70 HA -0.04 0.23 0.90 -0.75 4.39 4.73 1xfqA20 THR 70 HB -0.04 -0.09 -0.05 -0.04 4.32 4.11 1xfqA20 THR 70 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.11 1xfqA20 ASP 71 H -0.06 0.30 0.13 -0.55 8.40 8.22 1xfqA20 ASP 71 HA -0.11 0.11 0.43 -0.75 4.63 4.30 1xfqA20 ASP 71 HB2 -0.17 -0.08 0.10 -0.04 2.71 2.52 1xfqA20 ASP 71 HB3 -0.10 0.11 -0.07 -0.04 2.70 2.60 1xfqA20 SER 72 H -0.22 0.10 0.05 -0.55 8.46 7.84 1xfqA20 SER 72 HA -0.12 -0.06 0.24 -0.75 4.49 3.79 1xfqA20 SER 72 HB2 -0.10 0.22 0.19 -0.04 3.95 4.22 1xfqA20 SER 72 HB3 -0.13 -0.05 0.11 -0.04 3.93 3.83 1xfqA20 PRO 73 HA -0.04 0.14 0.19 -0.51 4.44 4.22 1xfqA20 PRO 73 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 1xfqA20 PRO 73 HB3 -0.02 0.06 -0.03 -0.04 2.02 1.99 1xfqA20 PRO 73 HG2 -0.03 0.06 -0.03 -0.04 2.03 1.99 1xfqA20 PRO 73 HG3 -0.05 0.06 -0.15 -0.04 2.03 1.85 1xfqA20 PRO 73 HD2 -0.03 0.10 -0.08 -0.04 3.68 3.63 1xfqA20 PRO 73 HD3 -0.10 -0.06 0.02 -0.04 3.65 3.47 1xfqA20 GLU 74 H -0.02 0.15 -0.17 -0.55 8.60 8.02 1xfqA20 GLU 74 HA -0.08 0.21 0.84 -0.75 4.29 4.51 1xfqA20 GLU 74 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 1xfqA20 GLU 74 HB3 0.12 0.02 0.01 -0.04 1.99 2.10 1xfqA20 GLU 74 HG2 -0.01 0.17 -0.23 -0.04 2.34 2.23 1xfqA20 GLU 74 HG3 -0.01 -0.11 -0.33 -0.04 2.34 1.85 1xfqA20 PHE 75 H -0.23 0.22 -0.19 -0.55 8.34 7.59 1xfqA20 PHE 75 HA 0.02 0.00 0.26 -0.75 4.62 4.15 1xfqA20 PHE 75 HB2 0.01 0.22 -0.12 -0.04 3.15 3.21 1xfqA20 PHE 75 HB3 0.04 -0.03 -0.07 -0.04 3.06 2.97 1xfqA20 PHE 75 HD2 0.06 -0.00 -0.22 -0.04 7.28 7.08 1xfqA20 PHE 75 HE2 0.12 0.00 -0.11 -0.04 7.38 7.35 1xfqA20 PHE 75 HZ 0.13 0.01 -0.11 -0.04 7.32 7.31 1xfqA20 TYR 76 H 0.08 0.21 -0.02 -0.55 8.29 8.01 1xfqA20 TYR 76 HA 0.01 0.19 0.84 -0.75 4.56 4.85 1xfqA20 TYR 76 HB2 -0.08 0.03 -0.11 -0.04 3.06 2.86 1xfqA20 TYR 76 HB3 -0.09 0.05 0.12 -0.04 2.98 3.02 1xfqA20 TYR 76 HD2 -0.08 0.10 -0.08 -0.04 7.15 7.05 1xfqA20 TYR 76 HE2 0.01 0.10 -0.02 -0.04 6.85 6.90 1xfqA20 GLY 77 H -0.14 0.23 -0.09 -0.55 8.43 7.88 1xfqA20 GLY 77 HA2 -0.13 0.25 0.92 -0.51 4.01 4.54 1xfqA20 GLY 77 HA3 -0.03 0.10 0.24 -0.51 4.01 3.81 1xfqA20 LYS 78 H -0.25 0.24 -0.10 -0.55 8.42 7.75 1xfqA20 LYS 78 HA -0.11 0.05 0.27 -0.75 4.32 3.77 1xfqA20 LYS 78 HB2 -0.13 0.03 -0.22 -0.04 1.87 1.52 1xfqA20 LYS 78 HB3 -0.14 0.21 0.12 -0.04 1.79 1.94 1xfqA20 LYS 78 HG2 -0.09 -0.15 0.10 -0.04 1.46 1.28 1xfqA20 LYS 78 HG3 -0.05 0.02 0.03 -0.04 1.46 1.42 1xfqA20 LYS 78 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.57 1xfqA20 LYS 78 HD3 -0.07 0.04 -0.04 -0.04 1.68 1.57 1xfqA20 LYS 78 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 1xfqA20 LYS 78 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1xfqA20 PHE 79 H -1.09 0.06 -0.23 -0.55 8.34 6.53 1xfqA20 PHE 79 HA -0.34 0.18 0.07 -0.75 4.62 3.77 1xfqA20 PHE 79 HB2 -0.66 -0.13 0.03 -0.04 3.15 2.35 1xfqA20 PHE 79 HB3 -0.43 0.03 0.00 -0.04 3.06 2.62 1xfqA20 PHE 79 HD2 -0.10 -0.02 -0.17 -0.04 7.28 6.96 1xfqA20 PHE 79 HE2 0.00 0.04 -0.13 -0.04 7.38 7.25 1xfqA20 PHE 79 HZ 0.04 0.06 -0.08 -0.04 7.32 7.30 1xfqA20 LYS 80 H -0.02 0.06 -0.17 -0.55 8.42 7.73 1xfqA20 LYS 80 HA 0.10 0.14 0.29 -0.75 4.32 4.09 1xfqA20 LYS 80 HB2 0.25 -0.00 0.06 -0.04 1.87 2.14 1xfqA20 LYS 80 HB3 0.13 -0.01 -0.01 -0.04 1.79 1.86 1xfqA20 LYS 80 HG2 0.07 0.04 -0.03 -0.04 1.46 1.50 1xfqA20 LYS 80 HG3 0.04 0.04 -0.11 -0.04 1.46 1.39 1xfqA20 LYS 80 HD2 0.07 -0.01 0.08 -0.04 1.69 1.79 1xfqA20 LYS 80 HD3 0.12 -0.01 -0.00 -0.04 1.68 1.74 1xfqA20 LYS 80 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1xfqA20 LYS 80 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 1xfqA20 GLU 81 H -0.07 0.07 -0.37 -0.55 8.60 7.69 1xfqA20 GLU 81 HA -0.06 0.15 0.65 -0.75 4.29 4.28 1xfqA20 GLU 81 HB2 -0.07 0.05 0.06 -0.04 2.09 2.09 1xfqA20 GLU 81 HB3 -0.06 0.05 -0.02 -0.04 1.99 1.91 1xfqA20 GLU 81 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.31 1xfqA20 GLU 81 HG3 -0.00 -0.09 -0.07 -0.04 2.34 2.13 1xfqA20 GLY 82 H -0.25 0.36 -0.15 -0.55 8.43 7.85 1xfqA20 GLY 82 HA2 -0.29 0.04 0.22 -0.51 4.01 3.47 1xfqA20 GLY 82 HA3 -0.51 0.05 0.26 -0.51 4.01 3.30 1xfqA20 VAL 83 H -0.40 0.50 -0.28 -0.55 8.24 7.51 1xfqA20 VAL 83 HA -0.27 0.03 0.44 -0.75 4.13 3.58 1xfqA20 VAL 83 HB -0.12 0.06 0.10 -0.04 2.12 2.12 1xfqA20 VAL 83 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1xfqA20 VAL 83 HG23 -0.41 0.07 -0.05 -0.04 0.95 0.52 1xfqA20 ALA 84 H -0.10 0.21 -0.23 -0.55 8.40 7.73 1xfqA20 ALA 84 HA -0.01 0.10 0.21 -0.75 4.34 3.89 1xfqA20 ALA 84 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1xfqA20 SER 85 H -0.08 0.53 -0.20 -0.55 8.46 8.16 1xfqA20 SER 85 HA -0.02 0.07 0.63 -0.75 4.49 4.41 1xfqA20 SER 85 HB2 -0.03 -0.01 -0.03 -0.04 3.95 3.84 1xfqA20 SER 85 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.84 1xfqA20 GLY 86 H -0.04 0.20 -0.45 -0.55 8.43 7.60 1xfqA20 GLY 86 HA2 0.12 0.08 0.32 -0.51 4.01 4.02 1xfqA20 GLY 86 HA3 0.05 0.13 0.58 -0.51 4.01 4.25 1xfqA20 ASN 87 H -0.03 0.13 -0.18 -0.55 8.53 7.90 1xfqA20 ASN 87 HA 0.16 0.12 0.48 -0.75 4.76 4.76 1xfqA20 ASN 87 HB2 0.04 -0.04 0.12 -0.04 2.88 2.95 1xfqA20 ASN 87 HB3 0.05 0.20 -0.12 -0.04 2.79 2.88 1xfqA20 ASN 87 HD21 0.02 0.16 -0.47 -0.04 7.03 6.69 1xfqA20 ASN 87 HD22 -0.00 -0.03 -0.14 -0.04 7.74 7.52 1xfqA20 LEU 88 H -0.28 0.24 0.02 -0.55 8.37 7.80 1xfqA20 LEU 88 HA -0.25 0.06 0.56 -0.75 4.35 3.96 1xfqA20 LEU 88 HB2 -1.42 0.12 -0.06 -0.04 1.64 0.23 1xfqA20 LEU 88 HB3 -0.67 -0.04 0.02 -0.04 1.64 0.91 1xfqA20 LEU 88 HG -0.47 -0.05 0.01 -0.04 1.64 1.09 1xfqA20 LEU 88 HD13 -0.94 -0.03 -0.13 -0.04 0.93 -0.20 1xfqA20 LEU 88 HD23 -0.18 0.03 -0.20 -0.04 0.89 0.51 1xfqA20 ASN 89 H -0.05 0.48 0.16 -0.55 8.53 8.58 1xfqA20 ASN 89 HA -0.07 0.56 0.80 -0.75 4.76 5.30 1xfqA20 ASN 89 HB2 0.04 -0.19 -0.03 -0.04 2.88 2.66 1xfqA20 ASN 89 HB3 0.04 0.07 0.08 -0.04 2.79 2.93 1xfqA20 ASN 89 HD21 0.08 0.00 0.03 -0.04 7.03 7.11 1xfqA20 ASN 89 HD22 0.18 -0.04 -0.08 -0.04 7.74 7.76 1xfqA20 THR 90 H -0.03 0.47 0.22 -0.55 8.28 8.38 1xfqA20 THR 90 HA 0.17 0.10 0.49 -0.75 4.39 4.40 1xfqA20 THR 90 HB 0.04 0.17 -0.07 -0.04 4.32 4.42 1xfqA20 THR 90 HG23 0.03 -0.04 -0.19 -0.04 1.22 0.98 1xfqA20 MET 91 H 0.21 0.19 0.18 -0.55 8.47 8.50 1xfqA20 MET 91 HA 0.29 0.38 1.16 -0.75 4.52 5.60 1xfqA20 MET 91 HB2 0.10 0.02 0.02 -0.04 2.15 2.25 1xfqA20 MET 91 HB3 0.11 -0.00 0.10 -0.04 2.03 2.20 1xfqA20 MET 91 HG2 0.08 -0.02 0.14 -0.04 2.63 2.79 1xfqA20 MET 91 HG3 -0.02 0.01 0.01 -0.04 2.56 2.52 1xfqA20 MET 91 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 1xfqA20 PHE 92 H 0.27 0.66 0.29 -0.55 8.34 9.00 1xfqA20 PHE 92 HA 0.09 0.15 0.88 -0.75 4.62 4.99 1xfqA20 PHE 92 HB2 0.08 0.04 -0.23 -0.04 3.15 3.00 1xfqA20 PHE 92 HB3 0.11 -0.07 -0.00 -0.04 3.06 3.06 1xfqA20 PHE 92 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.23 1xfqA20 PHE 92 HE2 0.19 -0.02 -0.05 -0.04 7.38 7.46 1xfqA20 PHE 92 HZ 0.15 -0.01 -0.00 -0.04 7.32 7.41 1xfqA20 GLU 93 H -0.47 0.19 0.15 -0.55 8.60 7.93 1xfqA20 GLU 93 HA -0.05 0.25 1.23 -0.75 4.29 4.96 1xfqA20 GLU 93 HB2 -0.19 -0.04 0.18 -0.04 2.09 2.00 1xfqA20 GLU 93 HB3 -0.10 0.06 0.02 -0.04 1.99 1.94 1xfqA20 GLU 93 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 1xfqA20 GLU 93 HG3 -0.04 -0.08 -0.14 -0.04 2.34 2.05 1xfqA20 TYR 94 H 0.10 0.55 0.25 -0.55 8.29 8.64 1xfqA20 TYR 94 HA -0.17 0.13 0.87 -0.75 4.56 4.63 1xfqA20 TYR 94 HB2 0.35 -0.02 -0.07 -0.04 3.06 3.28 1xfqA20 TYR 94 HB3 0.11 -0.06 0.08 -0.04 2.98 3.08 1xfqA20 TYR 94 HD2 -0.01 -0.06 -0.06 -0.04 7.15 6.98 1xfqA20 TYR 94 HE2 -0.60 -0.03 0.01 -0.04 6.85 6.18 1xfqA20 THR 95 H -0.56 0.14 0.22 -0.55 8.28 7.53 1xfqA20 THR 95 HA -0.11 0.17 0.85 -0.75 4.39 4.55 1xfqA20 THR 95 HB -0.14 0.03 -0.01 -0.04 4.32 4.16 1xfqA20 THR 95 HG23 -0.11 0.02 -0.11 -0.04 1.22 0.98 1xfqA20 PHE 96 H 0.11 0.31 0.07 -0.55 8.34 8.28 1xfqA20 PHE 96 HA -0.11 0.13 0.98 -0.75 4.62 4.87 1xfqA20 PHE 96 HB2 -0.00 0.14 0.28 -0.04 3.15 3.53 1xfqA20 PHE 96 HB3 0.02 -0.02 0.16 -0.04 3.06 3.19 1xfqA20 PHE 96 HD2 0.06 0.18 0.04 -0.04 7.28 7.52 1xfqA20 PHE 96 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.41 1xfqA20 PHE 96 HZ 0.08 -0.04 -0.05 -0.04 7.32 7.27 1xfqA20 ASP 97 H -0.04 0.16 -0.07 -0.55 8.40 7.89 1xfqA20 ASP 97 HA -0.04 0.13 0.38 -0.75 4.63 4.35 1xfqA20 ASP 97 HB2 0.08 0.02 0.02 -0.04 2.71 2.80 1xfqA20 ASP 97 HB3 -0.34 -0.02 0.10 -0.04 2.70 2.40 1xfqA20 TYR 98 H -0.20 0.14 0.09 -0.55 8.29 7.77 1xfqA20 TYR 98 HA 0.01 0.01 0.36 -0.75 4.56 4.19 1xfqA20 TYR 98 HB2 0.03 0.24 0.02 -0.04 3.06 3.31 1xfqA20 TYR 98 HB3 0.02 -0.02 0.02 -0.04 2.98 2.96 1xfqA20 TYR 98 HD2 0.01 0.03 -0.18 -0.04 7.15 6.97 1xfqA20 TYR 98 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 1xfqA20 GLN 99 H 0.16 0.57 -0.68 -0.55 8.47 7.98 1xfqA20 GLN 99 HA 0.08 0.01 0.45 -0.75 4.36 4.14 1xfqA20 GLN 99 HB2 0.09 0.21 0.03 -0.04 2.15 2.45 1xfqA20 GLN 99 HB3 0.05 -0.15 0.11 -0.04 2.02 1.99 1xfqA20 GLN 99 HG2 0.10 -0.05 0.03 -0.04 2.40 2.44 1xfqA20 GLN 99 HG3 0.17 0.24 0.05 -0.04 2.39 2.82 1xfqA20 GLN 99 HE21 0.25 0.04 0.03 -0.04 6.97 7.25 1xfqA20 GLN 99 HE22 0.20 -0.03 0.03 -0.04 7.69 7.85 1xfqA20 MET 100 H 0.04 0.08 0.17 -0.55 8.47 8.21 1xfqA20 MET 100 HA 0.02 0.11 0.33 -0.75 4.52 4.23 1xfqA20 MET 100 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 1xfqA20 MET 100 HB3 0.01 -0.05 0.12 -0.04 2.03 2.07 1xfqA20 MET 100 HG2 0.01 0.01 -0.15 -0.04 2.63 2.45 1xfqA20 MET 100 HG3 0.01 0.02 0.06 -0.04 2.56 2.60 1xfqA20 MET 100 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1xfqA20 THR 101 H 0.02 -0.02 -0.14 -0.55 8.28 7.59 1xfqA20 THR 101 HA 0.01 0.17 0.51 -0.75 4.39 4.32 1xfqA20 THR 101 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1xfqA20 THR 101 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1xfqA20 PRO 102 HA 0.02 0.19 0.41 -0.51 4.44 4.56 1xfqA20 PRO 102 HB2 0.01 -0.03 0.22 -0.04 2.28 2.44 1xfqA20 PRO 102 HB3 0.00 0.07 0.11 -0.04 2.02 2.17 1xfqA20 PRO 102 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 1xfqA20 PRO 102 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 1xfqA20 PRO 102 HD2 0.00 0.03 0.16 -0.04 3.68 3.84 1xfqA20 PRO 102 HD3 0.01 0.29 0.27 -0.04 3.65 4.17 1xfqA20 THR 103 H 0.02 0.47 -0.85 -0.55 8.28 7.38 1xfqA20 THR 103 HA 0.03 -0.14 0.36 -0.75 4.39 3.89 1xfqA20 THR 103 HB -0.10 0.08 0.20 -0.04 4.32 4.46 1xfqA20 THR 103 HG23 -0.10 -0.04 -0.14 -0.04 1.22 0.90 1xfqA20 LYS 104 H 0.07 0.22 0.39 -0.55 8.42 8.55 1xfqA20 LYS 104 HA 0.17 0.19 1.08 -0.75 4.32 5.01 1xfqA20 LYS 104 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 1xfqA20 LYS 104 HB3 0.05 -0.04 0.12 -0.04 1.79 1.88 1xfqA20 LYS 104 HG2 0.04 0.22 -0.17 -0.04 1.46 1.51 1xfqA20 LYS 104 HG3 -0.02 -0.08 -0.21 -0.04 1.46 1.10 1xfqA20 LYS 104 HD2 -0.04 -0.03 -0.12 -0.04 1.69 1.46 1xfqA20 LYS 104 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1xfqA20 LYS 104 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1xfqA20 LYS 104 HE3 0.02 0.04 -0.22 -0.04 2.99 2.79 1xfqA20 VAL 105 H 0.28 0.66 0.33 -0.55 8.24 8.96 1xfqA20 VAL 105 HA 0.20 0.44 1.17 -0.75 4.13 5.18 1xfqA20 VAL 105 HB 0.35 -0.09 0.05 -0.04 2.12 2.39 1xfqA20 VAL 105 HG13 0.38 -0.01 -0.15 -0.04 0.97 1.15 1xfqA20 VAL 105 HG23 0.46 0.02 0.02 -0.04 0.95 1.41 1xfqA20 LYS 106 H 0.19 0.26 0.24 -0.55 8.42 8.56 1xfqA20 LYS 106 HA 0.12 0.19 1.02 -0.75 4.32 4.90 1xfqA20 LYS 106 HB2 0.06 0.04 -0.11 -0.04 1.87 1.83 1xfqA20 LYS 106 HB3 0.09 -0.04 0.20 -0.04 1.79 2.00 1xfqA20 LYS 106 HG2 0.09 0.02 -0.26 -0.04 1.46 1.27 1xfqA20 LYS 106 HG3 0.05 -0.01 -0.11 -0.04 1.46 1.35 1xfqA20 LYS 106 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 1xfqA20 LYS 106 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1xfqA20 LYS 106 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1xfqA20 LYS 106 HE3 0.00 0.01 -0.11 -0.04 2.99 2.85 1xfqA20 VAL 107 H 0.23 0.70 0.34 -0.55 8.24 8.95 1xfqA20 VAL 107 HA 0.20 0.37 1.08 -0.75 4.13 5.03 1xfqA20 VAL 107 HB 0.20 0.00 0.02 -0.04 2.12 2.30 1xfqA20 VAL 107 HG13 0.24 -0.02 -0.14 -0.04 0.97 1.01 1xfqA20 VAL 107 HG23 0.33 -0.05 0.10 -0.04 0.95 1.29 1xfqA20 HIS 108 H 0.28 0.86 0.34 -0.55 8.41 9.35 1xfqA20 HIS 108 HA 0.15 0.33 0.52 -0.75 4.63 4.87 1xfqA20 HIS 108 HB2 0.10 0.01 0.07 -0.04 3.26 3.40 1xfqA20 HIS 108 HB3 0.18 -0.04 0.18 -0.04 3.20 3.48 1xfqA20 HIS 108 HD2 0.00 -0.04 -0.10 -0.04 6.97 6.79 1xfqA20 HIS 108 HE1 0.05 0.00 -0.19 -0.04 7.75 7.56 1xfqA20 MET 109 H 0.05 0.44 0.19 -0.55 8.47 8.61 1xfqA20 MET 109 HA 0.08 0.26 0.95 -0.75 4.52 5.05 1xfqA20 MET 109 HB2 -0.01 -0.08 0.04 -0.04 2.15 2.06 1xfqA20 MET 109 HB3 0.04 0.08 0.05 -0.04 2.03 2.16 1xfqA20 MET 109 HG2 0.09 -0.07 -0.04 -0.04 2.63 2.57 1xfqA20 MET 109 HG3 0.08 0.02 0.08 -0.04 2.56 2.70 1xfqA20 MET 109 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.07 1xfqA20 LYS 110 H 0.17 0.28 0.28 -0.55 8.42 8.60 1xfqA20 LYS 110 HA 0.01 0.15 0.99 -0.75 4.32 4.72 1xfqA20 LYS 110 HB2 0.05 0.12 -0.05 -0.04 1.87 1.95 1xfqA20 LYS 110 HB3 -0.20 0.04 -0.24 -0.04 1.79 1.35 1xfqA20 LYS 110 HG2 0.35 0.01 -0.10 -0.04 1.46 1.68 1xfqA20 LYS 110 HG3 0.25 -0.16 -0.03 -0.04 1.46 1.48 1xfqA20 LYS 110 HD2 -0.09 -0.07 -0.07 -0.04 1.69 1.42 1xfqA20 LYS 110 HD3 0.00 0.10 -0.16 -0.04 1.68 1.59 1xfqA20 LYS 110 HE2 0.09 0.04 -0.11 -0.04 2.99 2.97 1xfqA20 LYS 110 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 1xfqA20 LYS 111 H 0.19 0.18 -0.17 -0.55 8.42 8.07 1xfqA20 LYS 111 HA 0.30 0.07 0.68 -0.75 4.32 4.62 1xfqA20 LYS 111 HB2 0.39 -0.19 -0.01 -0.04 1.87 2.02 1xfqA20 LYS 111 HB3 0.15 -0.05 0.06 -0.04 1.79 1.91 1xfqA20 LYS 111 HG2 0.04 0.15 -0.23 -0.04 1.46 1.38 1xfqA20 LYS 111 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1xfqA20 LYS 111 HD2 0.14 0.19 0.14 -0.04 1.69 2.12 1xfqA20 LYS 111 HD3 0.08 -0.13 0.05 -0.04 1.68 1.64 1xfqA20 LYS 111 HE2 0.04 -0.05 0.09 -0.04 2.99 3.02 1xfqA20 LYS 111 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1xfqA20 ALA 112 H 0.07 0.64 0.35 -0.55 8.40 8.91 1xfqA20 ALA 112 HA 0.37 -0.07 0.30 -0.75 4.34 4.18 1xfqA20 ALA 112 HB3 0.28 0.05 0.06 -0.04 1.41 1.76 1xfqA20 LEU 113 H 0.09 0.07 0.14 -0.55 8.37 8.13 1xfqA20 LEU 113 HA 0.04 0.18 0.29 -0.75 4.35 4.11 1xfqA20 LEU 113 HB2 0.01 -0.06 0.03 -0.04 1.64 1.59 1xfqA20 LEU 113 HB3 0.01 0.03 0.09 -0.04 1.64 1.72 1xfqA20 LEU 113 HG -0.06 -0.06 0.07 -0.04 1.64 1.56 1xfqA20 LEU 113 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.83 1xfqA20 LEU 113 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 1xfqA20 SER 114 H 0.11 -0.08 -0.50 -0.55 8.46 7.45 1xfqA20 SER 114 HA 0.04 0.06 0.48 -0.75 4.49 4.32 1xfqA20 SER 114 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 1xfqA20 SER 114 HB3 0.04 0.00 0.01 -0.04 3.93 3.95 1xfqA20 GLY 115 H 0.02 0.20 -0.23 -0.55 8.43 7.87 1xfqA20 GLY 115 HA2 -0.00 0.10 0.35 -0.51 4.01 3.96 1xfqA20 GLY 115 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.84 1xfqA20 ASP 116 H -0.05 0.02 0.06 -0.55 8.40 7.89 1xfqA20 ASP 116 HA -0.20 0.28 0.83 -0.75 4.63 4.78 1xfqA20 ASP 116 HB2 -0.07 0.07 0.10 -0.04 2.71 2.77 1xfqA20 ASP 116 HB3 -0.09 -0.03 0.09 -0.04 2.70 2.63 1xfqA20 SER 117 H -0.31 0.01 0.22 -0.55 8.46 7.82 1xfqA20 SER 117 HA -0.27 -0.23 0.54 -0.75 4.49 3.77 1xfqA20 SER 117 HB2 -0.22 0.26 0.07 -0.04 3.95 4.02 1xfqA20 SER 117 HB3 -0.14 -0.15 0.06 -0.04 3.93 3.65 1xfqA20 TYR 118 H -0.07 0.73 0.30 -0.55 8.29 8.70 1xfqA20 TYR 118 HA 0.12 0.24 1.07 -0.75 4.56 5.24 1xfqA20 TYR 118 HB2 -0.05 -0.06 -0.05 -0.04 3.06 2.85 1xfqA20 TYR 118 HB3 -0.02 0.12 -0.14 -0.04 2.98 2.90 1xfqA20 TYR 118 HD2 -0.09 0.04 -0.15 -0.04 7.15 6.91 1xfqA20 TYR 118 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.69 1xfqA20 TRP 119 H 0.47 0.87 0.42 -0.55 7.97 9.18 1xfqA20 TRP 119 HA -0.12 0.02 0.97 -0.75 4.62 4.75 1xfqA20 TRP 119 HB2 -0.04 0.02 0.17 -0.04 3.23 3.33 1xfqA20 TRP 119 HB3 -0.75 0.02 0.10 -0.04 3.23 2.56 1xfqA20 TRP 119 HD1 0.02 0.17 0.03 -0.04 7.22 7.39 1xfqA20 TRP 119 HE1 0.01 -0.07 0.00 -0.04 10.20 10.10 1xfqA20 TRP 119 HE3 -0.56 0.03 -0.20 -0.04 7.59 6.82 1xfqA20 TRP 119 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.39 1xfqA20 TRP 119 HZ3 0.03 0.04 -0.13 -0.04 7.13 7.02 1xfqA20 TRP 119 HH2 0.04 0.02 -0.04 -0.04 7.19 7.17 1xfqA20 VAL 120 H -0.12 0.78 0.39 -0.55 8.24 8.74 1xfqA20 VAL 120 HA 0.01 0.12 0.79 -0.75 4.13 4.29 1xfqA20 VAL 120 HB -0.11 -0.02 0.26 -0.04 2.12 2.21 1xfqA20 VAL 120 HG13 -0.19 -0.02 -0.20 -0.04 0.97 0.52 1xfqA20 VAL 120 HG23 0.04 0.00 -0.24 -0.04 0.95 0.71 1xfqA20 PHE 121 H 0.16 0.59 0.13 -0.55 8.34 8.66 1xfqA20 PHE 121 HA 0.11 0.32 1.11 -0.75 4.62 5.40 1xfqA20 PHE 121 HB2 0.14 0.00 0.26 -0.04 3.15 3.51 1xfqA20 PHE 121 HB3 0.08 0.08 0.14 -0.04 3.06 3.31 1xfqA20 PHE 121 HD2 0.10 0.20 0.10 -0.04 7.28 7.63 1xfqA20 PHE 121 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1xfqA20 PHE 121 HZ -0.84 -0.02 -0.04 -0.04 7.32 6.38 1xfqA20 VAL 122 H 0.13 0.48 0.27 -0.55 8.24 8.56 1xfqA20 VAL 122 HA 0.15 0.40 1.09 -0.75 4.13 5.02 1xfqA20 VAL 122 HB -0.12 -0.04 -0.24 -0.04 2.12 1.68 1xfqA20 VAL 122 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1xfqA20 VAL 122 HG23 0.29 -0.02 -0.19 -0.04 0.95 1.00 1xfqA20 LYS 123 H 0.15 0.35 0.27 -0.55 8.42 8.64 1xfqA20 LYS 123 HA 0.09 0.15 0.88 -0.75 4.32 4.69 1xfqA20 LYS 123 HB2 0.08 -0.04 0.19 -0.04 1.87 2.06 1xfqA20 LYS 123 HB3 0.06 0.04 0.06 -0.04 1.79 1.91 1xfqA20 LYS 123 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 1xfqA20 LYS 123 HG3 0.09 0.04 -0.27 -0.04 1.46 1.27 1xfqA20 LYS 123 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1xfqA20 LYS 123 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1xfqA20 LYS 123 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xfqA20 LYS 123 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1xfqA20 ARG 124 H 0.10 0.20 0.13 -0.55 8.46 8.33 1xfqA20 ARG 124 HA 0.13 0.32 1.01 -0.75 4.34 5.05 1xfqA20 ARG 124 HB2 0.08 -0.02 -0.03 -0.04 1.90 1.89 1xfqA20 ARG 124 HB3 0.17 -0.04 -0.10 -0.04 1.80 1.78 1xfqA20 ARG 124 HG2 0.12 -0.03 -0.04 -0.04 1.67 1.67 1xfqA20 ARG 124 HG3 0.07 0.04 -0.07 -0.04 1.67 1.67 1xfqA20 ARG 124 HD2 0.07 -0.01 -0.09 -0.04 3.22 3.15 1xfqA20 ARG 124 HD3 0.06 -0.01 -0.09 -0.04 3.22 3.14 1xfqA20 VAL 125 H 0.07 0.20 0.05 -0.55 8.24 8.00 1xfqA20 VAL 125 HA 0.03 0.23 0.63 -0.75 4.13 4.27 1xfqA20 VAL 125 HB 0.03 0.08 -0.04 -0.04 2.12 2.15 1xfqA20 VAL 125 HG13 0.04 0.09 0.14 -0.04 0.97 1.20 1xfqA20 VAL 125 HG23 0.02 0.00 0.03 -0.04 0.95 0.96