============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 5 0.840 27.182 77.357 63.030 -99.200 -91.000 PHE 6 1.000 31.662 80.198 60.389 -99.200 -91.000 TYR 16 0.840 16.614 55.783 33.074 -99.200 -91.000 TRP 20 1.040 17.288 63.734 27.523 -99.200 -91.000 TRP6 20 1.020 17.000 64.328 25.255 -99.200 -91.000 HIS 23 0.900 21.260 56.260 35.958 -99.200 -91.000 TYR 26 0.840 18.201 66.564 37.768 -99.200 -91.000 HIS 31 0.900 27.127 78.241 47.582 -99.200 -91.000 TYR 34 0.840 23.904 80.412 46.902 -99.200 -91.000 TYR 46 0.840 16.904 80.425 56.923 -99.200 -91.000 TRP 54 1.040 12.472 76.224 47.537 -99.200 -91.000 TRP6 54 1.020 14.075 74.891 46.452 -99.200 -91.000 TYR 68 0.840 6.361 62.848 34.294 -99.200 -91.000 PHE 77 1.000 16.786 67.355 45.796 -99.200 -91.000 HIS 79 0.900 14.659 67.983 57.310 -99.200 -91.000 TRP 81 1.040 20.398 75.054 51.982 -99.200 -91.000 TRP6 81 1.020 18.630 76.627 51.991 -99.200 -91.000 TRP 84 1.040 25.921 71.094 54.559 -99.200 -91.000 TRP6 84 1.020 26.062 73.268 53.637 -99.200 -91.000 TRP 104 1.040 10.954 57.669 47.213 -99.200 -91.000 TRP6 104 1.020 9.836 59.635 47.888 -99.200 -91.000 PHE 117 1.000 -5.050 54.075 29.221 -99.200 -91.000 TRP 118 1.040 -1.634 53.533 33.039 -99.200 -91.000 TRP6 118 1.020 -2.688 55.649 33.106 -99.200 -91.000 TYR 121 0.840 -1.490 60.845 29.923 -99.200 -91.000 PHE 122 1.000 2.946 57.953 33.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fy6B1 ARG -7 HA -0.22 0.10 0.22 -0.75 4.34 3.69 3fy6B1 ARG -7 HB2 -0.21 -0.10 0.06 -0.04 1.90 1.61 3fy6B1 ARG -7 HB3 -0.27 0.26 0.02 -0.04 1.80 1.77 3fy6B1 ARG -7 HG2 -0.13 0.06 -0.17 -0.04 1.67 1.39 3fy6B1 ARG -7 HG3 -0.11 -0.08 0.01 -0.04 1.67 1.45 3fy6B1 ARG -7 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.07 3fy6B1 ARG -7 HD3 -0.10 0.14 -0.08 -0.04 3.22 3.15 3fy6B1 GLU -6 H -0.39 0.22 0.11 -0.55 8.60 7.99 3fy6B1 GLU -6 HA -2.29 0.07 0.34 -0.75 4.29 1.65 3fy6B1 GLU -6 HB2 -0.21 -0.01 0.14 -0.04 2.09 1.97 3fy6B1 GLU -6 HB3 -0.29 0.03 0.14 -0.04 1.99 1.83 3fy6B1 GLU -6 HG2 -0.17 0.03 -0.32 -0.04 2.34 1.84 3fy6B1 GLU -6 HG3 -0.08 -0.01 -0.02 -0.04 2.34 2.19 3fy6B1 ASN -5 H -0.30 0.14 -0.70 -0.55 8.53 7.12 3fy6B1 ASN -5 HA -0.13 0.08 0.53 -0.75 4.76 4.50 3fy6B1 ASN -5 HB2 -0.14 0.06 -0.04 -0.04 2.88 2.72 3fy6B1 ASN -5 HB3 -0.09 -0.01 0.08 -0.04 2.79 2.73 3fy6B1 ASN -5 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.87 3fy6B1 ASN -5 HD22 -0.07 0.04 -0.02 -0.04 7.74 7.64 3fy6B1 LEU -4 H -0.38 0.81 -0.12 -0.55 8.37 8.14 3fy6B1 LEU -4 HA -0.14 0.12 0.83 -0.75 4.35 4.41 3fy6B1 LEU -4 HB2 -0.27 0.22 0.15 -0.04 1.64 1.70 3fy6B1 LEU -4 HB3 -0.25 -0.05 0.14 -0.04 1.64 1.44 3fy6B1 LEU -4 HG -0.10 -0.09 0.00 -0.04 1.64 1.41 3fy6B1 LEU -4 HD13 -0.13 -0.01 -0.19 -0.04 0.93 0.56 3fy6B1 LEU -4 HD23 -0.11 0.13 -0.26 -0.04 0.89 0.61 3fy6B1 TYR -3 H -0.37 0.26 -0.35 -0.55 8.29 7.29 3fy6B1 TYR -3 HA -0.57 0.08 0.50 -0.75 4.56 3.82 3fy6B1 TYR -3 HB2 -0.67 0.19 0.14 -0.04 3.06 2.68 3fy6B1 TYR -3 HB3 -1.99 -0.06 0.07 -0.04 2.98 0.96 3fy6B1 TYR -3 HD2 -0.37 0.02 -0.03 -0.04 7.15 6.73 3fy6B1 TYR -3 HE2 -0.21 0.01 -0.11 -0.04 6.85 6.49 3fy6B1 PHE -2 H -0.47 0.17 0.21 -0.55 8.34 7.70 3fy6B1 PHE -2 HA -0.03 -0.01 0.40 -0.75 4.62 4.22 3fy6B1 PHE -2 HB2 0.01 0.19 -0.02 -0.04 3.15 3.29 3fy6B1 PHE -2 HB3 0.00 -0.02 0.15 -0.04 3.06 3.15 3fy6B1 PHE -2 HD2 -0.00 0.06 -0.07 -0.04 7.28 7.23 3fy6B1 PHE -2 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.33 3fy6B1 PHE -2 HZ -0.03 -0.00 0.00 -0.04 7.32 7.26 3fy6B1 GLN -1 H -0.11 0.35 -0.82 -0.55 8.47 7.33 3fy6B1 GLN -1 HA 0.06 0.08 0.64 -0.75 4.36 4.37 3fy6B1 GLN -1 HB2 0.03 -0.15 0.18 -0.04 2.15 2.16 3fy6B1 GLN -1 HB3 -0.08 0.15 0.07 -0.04 2.02 2.11 3fy6B1 GLN -1 HG2 -0.47 0.03 -0.06 -0.04 2.40 1.86 3fy6B1 GLN -1 HG3 -0.07 -0.07 -0.30 -0.04 2.39 1.91 3fy6B1 GLN -1 HE21 -0.54 0.29 0.17 -0.04 6.97 6.85 3fy6B1 GLN -1 HE22 -1.33 0.04 -0.02 -0.04 7.69 6.34 3fy6B1 GLY 0 H 0.02 -0.17 -0.63 -0.55 8.43 7.11 3fy6B1 GLY 0 HA2 0.14 0.17 -0.16 -0.51 4.01 3.65 3fy6B1 GLY 0 HA3 0.03 -0.09 0.16 -0.51 4.01 3.60 3fy6B1 THR 2 HA -0.04 -0.11 0.31 -0.75 4.39 3.80 3fy6B1 THR 2 HB 0.12 0.01 0.15 -0.04 4.32 4.57 3fy6B1 THR 2 HG23 -0.56 -0.01 -0.11 -0.04 1.22 0.50 3fy6B1 GLU 3 H -0.07 0.12 0.19 -0.55 8.60 8.29 3fy6B1 GLU 3 HA -0.11 0.33 1.02 -0.75 4.29 4.78 3fy6B1 GLU 3 HB2 -0.05 0.01 -0.02 -0.04 2.09 1.99 3fy6B1 GLU 3 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 3fy6B1 GLU 3 HG2 -0.02 -0.07 -0.19 -0.04 2.34 2.03 3fy6B1 GLU 3 HG3 -0.03 0.08 -0.08 -0.04 2.34 2.28 3fy6B1 VAL 4 H -0.06 0.71 0.32 -0.55 8.24 8.66 3fy6B1 VAL 4 HA -0.04 0.13 1.01 -0.75 4.13 4.47 3fy6B1 VAL 4 HB -0.06 0.02 0.14 -0.04 2.12 2.17 3fy6B1 VAL 4 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 3fy6B1 VAL 4 HG23 -0.14 0.01 -0.26 -0.04 0.95 0.52 3fy6B1 ASN 5 H 0.00 0.16 0.12 -0.55 8.53 8.27 3fy6B1 ASN 5 HA 0.05 0.23 0.90 -0.75 4.76 5.19 3fy6B1 ASN 5 HB2 0.02 -0.04 0.12 -0.04 2.88 2.94 3fy6B1 ASN 5 HB3 0.03 0.03 -0.07 -0.04 2.79 2.74 3fy6B1 ASN 5 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3fy6B1 ASN 5 HD22 0.02 0.00 -0.07 -0.04 7.74 7.64 3fy6B1 LEU 6 H 0.12 0.80 0.37 -0.55 8.37 9.11 3fy6B1 LEU 6 HA 0.07 0.13 0.92 -0.75 4.35 4.71 3fy6B1 LEU 6 HB2 0.17 0.03 0.12 -0.04 1.64 1.93 3fy6B1 LEU 6 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.65 3fy6B1 LEU 6 HG 0.09 0.07 -0.26 -0.04 1.64 1.51 3fy6B1 LEU 6 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 3fy6B1 LEU 6 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 3fy6B1 ASN 7 H 0.08 0.17 0.10 -0.55 8.53 8.34 3fy6B1 ASN 7 HA 0.17 0.28 0.87 -0.75 4.76 5.33 3fy6B1 ASN 7 HB2 0.05 -0.02 0.12 -0.04 2.88 2.98 3fy6B1 ASN 7 HB3 0.08 -0.00 -0.09 -0.04 2.79 2.74 3fy6B1 ASN 7 HD21 0.04 0.00 -0.26 -0.04 7.03 6.77 3fy6B1 ASN 7 HD22 0.08 0.07 -0.30 -0.04 7.74 7.56 3fy6B1 ILE 8 H 0.23 0.85 0.26 -0.55 8.25 9.03 3fy6B1 ILE 8 HA 0.09 0.12 0.75 -0.75 4.18 4.39 3fy6B1 ILE 8 HB 0.09 0.06 0.08 -0.04 1.89 2.08 3fy6B1 ILE 8 HG12 -0.09 -0.03 -0.25 -0.04 1.49 1.07 3fy6B1 ILE 8 HG13 -0.87 0.01 -0.11 -0.04 1.21 0.20 3fy6B1 ILE 8 HG23 -0.14 0.02 -0.24 -0.04 0.93 0.53 3fy6B1 ILE 8 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.67 3fy6B1 TYR 9 H 0.12 0.16 0.11 -0.55 8.29 8.12 3fy6B1 TYR 9 HA -0.34 -0.00 0.37 -0.75 4.56 3.83 3fy6B1 TYR 9 HB2 -0.58 -0.02 0.01 -0.04 3.06 2.42 3fy6B1 TYR 9 HB3 -0.17 0.02 0.08 -0.04 2.98 2.87 3fy6B1 TYR 9 HD2 -0.38 -0.05 -0.29 -0.04 7.15 6.39 3fy6B1 TYR 9 HE2 -0.07 0.07 -0.33 -0.04 6.85 6.48 3fy6B1 SER 10 H -0.53 0.69 0.26 -0.55 8.46 8.34 3fy6B1 SER 10 HA -0.21 0.28 0.88 -0.75 4.49 4.69 3fy6B1 SER 10 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 3fy6B1 SER 10 HB3 -0.01 0.12 0.24 -0.04 3.93 4.24 3fy6B1 PRO 11 HA -0.11 0.00 0.40 -0.51 4.44 4.22 3fy6B1 PRO 11 HB2 -0.11 0.10 0.02 -0.04 2.28 2.24 3fy6B1 PRO 11 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 3fy6B1 PRO 11 HG2 -0.06 0.25 0.13 -0.04 2.03 2.32 3fy6B1 PRO 11 HG3 0.09 -0.04 0.00 -0.04 2.03 2.04 3fy6B1 PRO 11 HD2 -0.17 0.28 0.01 -0.04 3.68 3.76 3fy6B1 PRO 11 HD3 -0.12 0.31 0.09 -0.04 3.65 3.89 3fy6B1 ARG 12 H -0.29 0.40 -0.27 -0.55 8.46 7.75 3fy6B1 ARG 12 HA -0.36 0.09 0.41 -0.75 4.34 3.73 3fy6B1 ARG 12 HB2 -0.42 0.02 -0.24 -0.04 1.90 1.21 3fy6B1 ARG 12 HB3 -0.68 -0.05 -0.01 -0.04 1.80 1.02 3fy6B1 ARG 12 HG2 -2.05 -0.02 -0.30 -0.04 1.67 -0.74 3fy6B1 ARG 12 HG3 -0.76 -0.02 -0.01 -0.04 1.67 0.84 3fy6B1 ARG 12 HD2 -0.42 0.06 -0.04 -0.04 3.22 2.78 3fy6B1 ARG 12 HD3 -0.75 0.01 0.05 -0.04 3.22 2.49 3fy6B1 TRP 13 H -0.22 0.13 -0.16 -0.55 7.97 7.18 3fy6B1 TRP 13 HA -0.07 0.18 0.71 -0.75 4.62 4.69 3fy6B1 TRP 13 HB2 -0.13 0.02 0.03 -0.04 3.23 3.12 3fy6B1 TRP 13 HB3 -0.07 -0.02 0.07 -0.04 3.23 3.17 3fy6B1 TRP 13 HD1 -0.09 0.00 0.02 -0.04 7.22 7.11 3fy6B1 TRP 13 HE1 -0.06 0.04 0.01 -0.04 10.20 10.14 3fy6B1 TRP 13 HE3 -0.04 0.03 0.02 -0.04 7.59 7.55 3fy6B1 TRP 13 HZ2 -0.04 -0.00 0.00 -0.04 7.44 7.36 3fy6B1 TRP 13 HZ3 -0.03 -0.03 -0.01 -0.04 7.13 7.03 3fy6B1 TRP 13 HH2 -0.03 -0.04 -0.01 -0.04 7.19 7.08 3fy6B1 GLY 14 H -0.17 0.31 -0.18 -0.55 8.43 7.85 3fy6B1 GLY 14 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 3fy6B1 GLY 14 HA3 0.07 0.03 0.38 -0.51 4.01 3.98 3fy6B1 ARG 15 H -0.29 0.33 -0.04 -0.55 8.46 7.91 3fy6B1 ARG 15 HA 0.17 0.07 0.58 -0.75 4.34 4.40 3fy6B1 ARG 15 HB2 0.09 -0.01 0.02 -0.04 1.90 1.95 3fy6B1 ARG 15 HB3 0.09 0.13 -0.17 -0.04 1.80 1.81 3fy6B1 ARG 15 HG2 0.12 0.20 -0.37 -0.04 1.67 1.58 3fy6B1 ARG 15 HG3 0.06 -0.09 -0.26 -0.04 1.67 1.34 3fy6B1 ARG 15 HD2 -0.06 -0.04 -0.08 -0.04 3.22 3.00 3fy6B1 ARG 15 HD3 0.00 0.08 -0.11 -0.04 3.22 3.15 3fy6B1 HIS 16 H 0.29 0.12 0.08 -0.55 8.41 8.36 3fy6B1 HIS 16 HA 0.10 0.09 0.38 -0.75 4.63 4.44 3fy6B1 HIS 16 HB2 0.09 -0.01 0.03 -0.04 3.26 3.34 3fy6B1 HIS 16 HB3 0.10 -0.00 -0.23 -0.04 3.20 3.02 3fy6B1 HIS 16 HD2 0.12 0.11 -0.44 -0.04 6.97 6.72 3fy6B1 HIS 16 HE1 0.06 0.02 -0.05 -0.04 7.75 7.73 3fy6B1 GLU 17 H 0.15 0.92 0.34 -0.55 8.60 9.46 3fy6B1 GLU 17 HA 0.06 0.14 0.91 -0.75 4.29 4.65 3fy6B1 GLU 17 HB2 0.22 0.01 0.08 -0.04 2.09 2.36 3fy6B1 GLU 17 HB3 0.02 0.05 0.02 -0.04 1.99 2.03 3fy6B1 GLU 17 HG2 0.09 0.04 -0.14 -0.04 2.34 2.29 3fy6B1 GLU 17 HG3 0.17 -0.02 0.00 -0.04 2.34 2.45 3fy6B1 THR 18 H 0.03 0.15 0.14 -0.55 8.28 8.05 3fy6B1 THR 18 HA 0.15 0.27 0.79 -0.75 4.39 4.84 3fy6B1 THR 18 HB 0.01 0.01 0.17 -0.04 4.32 4.47 3fy6B1 THR 18 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 3fy6B1 TYR 19 H 0.32 0.66 0.39 -0.55 8.29 9.11 3fy6B1 TYR 19 HA 0.03 0.35 0.95 -0.75 4.56 5.13 3fy6B1 TYR 19 HB2 0.09 -0.08 0.14 -0.04 3.06 3.17 3fy6B1 TYR 19 HB3 0.07 -0.03 -0.06 -0.04 2.98 2.93 3fy6B1 TYR 19 HD2 0.01 0.02 -0.17 -0.04 7.15 6.97 3fy6B1 TYR 19 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.67 3fy6B1 ILE 20 H 0.03 0.81 0.25 -0.55 8.25 8.79 3fy6B1 ILE 20 HA 0.06 0.15 0.87 -0.75 4.18 4.51 3fy6B1 ILE 20 HB 0.01 0.01 0.14 -0.04 1.89 2.01 3fy6B1 ILE 20 HG12 0.02 -0.06 -0.14 -0.04 1.49 1.27 3fy6B1 ILE 20 HG13 0.01 0.09 -0.13 -0.04 1.21 1.13 3fy6B1 ILE 20 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 3fy6B1 ILE 20 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 3fy6B1 VAL 21 H 0.05 0.74 0.39 -0.55 8.24 8.87 3fy6B1 VAL 21 HA 0.06 0.30 1.11 -0.75 4.13 4.85 3fy6B1 VAL 21 HB 0.01 -0.08 0.24 -0.04 2.12 2.25 3fy6B1 VAL 21 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 3fy6B1 VAL 21 HG23 0.25 -0.00 -0.07 -0.04 0.95 1.08 3fy6B1 GLU 22 H -0.01 0.84 0.33 -0.55 8.60 9.21 3fy6B1 GLU 22 HA -0.12 0.12 1.07 -0.75 4.29 4.60 3fy6B1 GLU 22 HB2 0.08 0.04 0.21 -0.04 2.09 2.37 3fy6B1 GLU 22 HB3 0.07 0.00 0.01 -0.04 1.99 2.03 3fy6B1 GLU 22 HG2 0.00 -0.04 -0.08 -0.04 2.34 2.18 3fy6B1 GLU 22 HG3 0.03 -0.01 -0.13 -0.04 2.34 2.20 3fy6B1 LEU 23 H -0.35 0.83 0.36 -0.55 8.37 8.67 3fy6B1 LEU 23 HA -0.33 0.13 0.85 -0.75 4.35 4.25 3fy6B1 LEU 23 HB2 -0.99 0.10 0.10 -0.04 1.64 0.81 3fy6B1 LEU 23 HB3 -1.43 -0.06 -0.10 -0.04 1.64 0.01 3fy6B1 LEU 23 HG -0.37 0.03 -0.27 -0.04 1.64 0.99 3fy6B1 LEU 23 HD13 -0.76 -0.04 -0.17 -0.04 0.93 -0.08 3fy6B1 LEU 23 HD23 -0.15 0.01 -0.17 -0.04 0.89 0.54 3fy6B1 HIS 24 H -0.05 0.80 0.30 -0.55 8.41 8.91 3fy6B1 HIS 24 HA 0.22 0.27 0.74 -0.75 4.63 5.11 3fy6B1 HIS 24 HB2 -0.80 -0.06 0.07 -0.04 3.26 2.43 3fy6B1 HIS 24 HB3 -0.09 -0.16 0.17 -0.04 3.20 3.08 3fy6B1 HIS 24 HD2 0.03 -0.03 0.08 -0.04 6.97 7.00 3fy6B1 HIS 24 HE1 -0.00 -0.04 -0.11 -0.04 7.75 7.55 3fy6B1 LYS 25 H 0.29 0.23 0.18 -0.55 8.42 8.56 3fy6B1 LYS 25 HA 0.22 0.12 0.49 -0.75 4.32 4.40 3fy6B1 LYS 25 HB2 -0.05 -0.01 0.18 -0.04 1.87 1.94 3fy6B1 LYS 25 HB3 0.10 -0.04 0.18 -0.04 1.79 1.98 3fy6B1 LYS 25 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.24 3fy6B1 LYS 25 HG3 -0.14 0.05 0.08 -0.04 1.46 1.41 3fy6B1 LYS 25 HD2 -0.34 0.09 0.10 -0.04 1.69 1.50 3fy6B1 LYS 25 HD3 -0.11 -0.07 0.07 -0.04 1.68 1.53 3fy6B1 LYS 25 HE2 -0.23 0.03 -0.00 -0.04 2.99 2.74 3fy6B1 LYS 25 HE3 -0.39 -0.01 0.03 -0.04 2.99 2.58 3fy6B1 ASP 26 H 0.26 0.05 -0.10 -0.55 8.40 8.07 3fy6B1 ASP 26 HA 0.28 0.14 0.51 -0.75 4.63 4.81 3fy6B1 ASP 26 HB2 0.41 0.01 0.02 -0.04 2.71 3.11 3fy6B1 ASP 26 HB3 0.26 -0.00 0.08 -0.04 2.70 3.00 3fy6B1 TYR 27 H 0.25 0.20 -0.43 -0.55 8.29 7.76 3fy6B1 TYR 27 HA -0.05 0.15 0.55 -0.75 4.56 4.45 3fy6B1 TYR 27 HB2 -0.22 0.17 0.16 -0.04 3.06 3.12 3fy6B1 TYR 27 HB3 -0.02 0.01 -0.29 -0.04 2.98 2.64 3fy6B1 TYR 27 HD2 -0.08 -0.00 -0.22 -0.04 7.15 6.80 3fy6B1 TYR 27 HE2 -0.23 0.00 -0.11 -0.04 6.85 6.47 3fy6B1 GLU 29 HA -0.02 0.00 0.53 -0.75 4.29 4.04 3fy6B1 GLU 29 HB2 0.13 -0.02 0.10 -0.04 2.09 2.25 3fy6B1 GLU 29 HB3 0.05 0.01 -0.06 -0.04 1.99 1.95 3fy6B1 GLU 29 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 3fy6B1 GLU 29 HG3 0.32 -0.03 -0.06 -0.04 2.34 2.53 3fy6B1 ILE 30 H 0.05 0.56 0.33 -0.55 8.25 8.64 3fy6B1 ILE 30 HA 0.08 0.39 1.13 -0.75 4.18 5.02 3fy6B1 ILE 30 HB 0.10 -0.13 0.10 -0.04 1.89 1.92 3fy6B1 ILE 30 HG12 0.19 0.06 -0.06 -0.04 1.49 1.64 3fy6B1 ILE 30 HG13 0.10 0.01 -0.39 -0.04 1.21 0.89 3fy6B1 ILE 30 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 3fy6B1 ILE 30 HD13 0.13 -0.04 -0.09 -0.04 0.88 0.85 3fy6B1 SER 31 H 0.04 0.65 0.26 -0.55 8.46 8.87 3fy6B1 SER 31 HA -0.03 0.39 1.01 -0.75 4.49 5.10 3fy6B1 SER 31 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 3fy6B1 SER 31 HB3 -0.03 0.16 -0.05 -0.04 3.93 3.97 3fy6B1 GLY 33 HA2 -0.09 -0.01 0.26 -0.51 4.01 3.66 3fy6B1 GLY 33 HA3 -0.10 -0.10 0.33 -0.51 4.01 3.62 3fy6B1 ALA 34 H -0.07 0.04 0.18 -0.55 8.40 8.01 3fy6B1 ALA 34 HA -0.04 0.24 0.76 -0.75 4.34 4.54 3fy6B1 ALA 34 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 3fy6B1 VAL 35 H -0.06 0.04 0.10 -0.55 8.24 7.78 3fy6B1 VAL 35 HA -0.02 0.12 0.76 -0.75 4.13 4.22 3fy6B1 VAL 35 HB -0.04 0.01 0.06 -0.04 2.12 2.11 3fy6B1 VAL 35 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.86 3fy6B1 VAL 35 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 3fy6B1 THR 36 H -0.01 0.18 0.20 -0.55 8.28 8.10 3fy6B1 THR 36 HA -0.00 0.37 1.04 -0.75 4.39 5.04 3fy6B1 THR 36 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 3fy6B1 THR 36 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 3fy6B1 ILE 37 H 0.05 0.66 0.34 -0.55 8.25 8.75 3fy6B1 ILE 37 HA 0.06 0.14 0.95 -0.75 4.18 4.58 3fy6B1 ILE 37 HB 0.21 0.08 0.06 -0.04 1.89 2.20 3fy6B1 ILE 37 HG12 0.11 0.16 0.10 -0.04 1.49 1.83 3fy6B1 ILE 37 HG13 0.35 -0.03 -0.30 -0.04 1.21 1.18 3fy6B1 ILE 37 HG23 0.04 -0.01 -0.38 -0.04 0.93 0.54 3fy6B1 ILE 37 HD13 0.04 -0.02 -0.22 -0.04 0.88 0.64 3fy6B1 LYS 38 H 0.12 0.17 0.25 -0.55 8.42 8.40 3fy6B1 LYS 38 HA -0.14 0.22 1.04 -0.75 4.32 4.68 3fy6B1 LYS 38 HB2 -0.07 0.08 -0.20 -0.04 1.87 1.64 3fy6B1 LYS 38 HB3 -0.07 -0.08 0.02 -0.04 1.79 1.61 3fy6B1 LYS 38 HG2 -0.17 -0.07 -0.38 -0.04 1.46 0.80 3fy6B1 LYS 38 HG3 -0.15 0.15 0.01 -0.04 1.46 1.42 3fy6B1 LYS 38 HD2 -0.43 0.02 -0.10 -0.04 1.69 1.14 3fy6B1 LYS 38 HD3 -0.24 0.03 -0.08 -0.04 1.68 1.35 3fy6B1 LYS 38 HE2 -0.14 -0.04 -0.08 -0.04 2.99 2.69 3fy6B1 LYS 38 HE3 -0.16 -0.02 -0.11 -0.04 2.99 2.65 3fy6B1 ALA 39 H -0.71 0.30 0.26 -0.55 8.40 7.70 3fy6B1 ALA 39 HA -0.89 0.26 0.96 -0.75 4.34 3.91 3fy6B1 ALA 39 HB3 -2.14 -0.01 0.02 -0.04 1.41 -0.75 3fy6B1 THR 40 H -0.20 0.67 0.37 -0.55 8.28 8.56 3fy6B1 THR 40 HA 0.11 0.29 1.11 -0.75 4.39 5.15 3fy6B1 THR 40 HB 0.09 0.10 0.04 -0.04 4.32 4.51 3fy6B1 THR 40 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.88 3fy6B1 TYR 41 H 0.51 0.61 0.21 -0.55 8.29 9.07 3fy6B1 TYR 41 HA 0.19 0.08 0.75 -0.75 4.56 4.82 3fy6B1 TYR 41 HB2 0.19 0.06 0.05 -0.04 3.06 3.31 3fy6B1 TYR 41 HB3 0.11 -0.00 0.16 -0.04 2.98 3.20 3fy6B1 TYR 41 HD2 -0.08 -0.02 -0.13 -0.04 7.15 6.88 3fy6B1 TYR 41 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 3fy6B1 SER 42 H -0.18 0.81 0.28 -0.55 8.46 8.83 3fy6B1 SER 42 HA 0.01 0.09 0.28 -0.75 4.49 4.12 3fy6B1 SER 42 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.95 3fy6B1 SER 42 HB3 -0.04 0.19 0.09 -0.04 3.93 4.12 3fy6B1 GLU 43 H 0.00 0.15 0.18 -0.55 8.60 8.39 3fy6B1 GLU 43 HA 0.03 0.16 0.48 -0.75 4.29 4.21 3fy6B1 GLU 43 HB2 0.02 0.02 0.16 -0.04 2.09 2.24 3fy6B1 GLU 43 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 3fy6B1 GLU 43 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3fy6B1 GLU 43 HG3 0.02 0.03 0.11 -0.04 2.34 2.46 3fy6B1 ASN 44 H -0.03 0.01 -0.28 -0.55 8.53 7.68 3fy6B1 ASN 44 HA -0.01 0.18 0.58 -0.75 4.76 4.75 3fy6B1 ASN 44 HB2 -0.02 -0.07 0.05 -0.04 2.88 2.80 3fy6B1 ASN 44 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.71 3fy6B1 ASN 44 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 3fy6B1 ASN 44 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 3fy6B1 GLN 45 H -0.11 0.45 -0.75 -0.55 8.47 7.52 3fy6B1 GLN 45 HA -0.41 0.11 0.18 -0.75 4.36 3.48 3fy6B1 GLN 45 HB2 0.00 0.12 -0.02 -0.04 2.15 2.22 3fy6B1 GLN 45 HB3 0.15 -0.04 0.11 -0.04 2.02 2.21 3fy6B1 GLN 45 HG2 0.09 0.09 -0.11 -0.04 2.40 2.44 3fy6B1 GLN 45 HG3 0.03 0.01 -0.29 -0.04 2.39 2.10 3fy6B1 GLN 45 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 3fy6B1 GLN 45 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 3fy6B1 ASP 46 H -0.31 -0.03 -0.20 -0.55 8.40 7.31 3fy6B1 ASP 46 HA -0.18 0.23 0.80 -0.75 4.63 4.73 3fy6B1 ASP 46 HB2 -0.09 -0.17 -0.08 -0.04 2.71 2.33 3fy6B1 ASP 46 HB3 -0.04 0.15 -0.15 -0.04 2.70 2.63 3fy6B1 PRO 47 HA 0.17 0.22 0.71 -0.51 4.44 5.04 3fy6B1 PRO 47 HB2 0.30 -0.03 -0.03 -0.04 2.28 2.48 3fy6B1 PRO 47 HB3 0.45 0.03 0.02 -0.04 2.02 2.48 3fy6B1 PRO 47 HG2 0.23 0.01 0.04 -0.04 2.03 2.28 3fy6B1 PRO 47 HG3 0.25 0.07 0.01 -0.04 2.03 2.33 3fy6B1 PRO 47 HD2 0.08 0.07 0.22 -0.04 3.68 4.00 3fy6B1 PRO 47 HD3 0.00 0.21 0.17 -0.04 3.65 3.98 3fy6B1 GLU 48 H 0.02 0.53 0.36 -0.55 8.60 8.96 3fy6B1 GLU 48 HA 0.14 0.10 0.83 -0.75 4.29 4.61 3fy6B1 GLU 48 HB2 0.02 0.03 -0.01 -0.04 2.09 2.08 3fy6B1 GLU 48 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.95 3fy6B1 GLU 48 HG2 0.06 0.03 0.03 -0.04 2.34 2.41 3fy6B1 GLU 48 HG3 0.06 0.09 0.03 -0.04 2.34 2.47 3fy6B1 TRP 49 H 0.34 0.14 0.16 -0.55 7.97 8.07 3fy6B1 TRP 49 HA 0.02 0.24 1.09 -0.75 4.62 5.21 3fy6B1 TRP 49 HB2 0.03 -0.03 0.10 -0.04 3.23 3.29 3fy6B1 TRP 49 HB3 0.01 0.15 0.06 -0.04 3.23 3.41 3fy6B1 TRP 49 HD1 0.09 0.01 -0.12 -0.04 7.22 7.16 3fy6B1 TRP 49 HE1 0.17 0.00 -0.09 -0.04 10.20 10.24 3fy6B1 TRP 49 HE3 -0.03 0.07 -0.10 -0.04 7.59 7.50 3fy6B1 TRP 49 HZ2 0.15 0.02 -0.07 -0.04 7.44 7.50 3fy6B1 TRP 49 HZ3 -0.07 0.01 -0.19 -0.04 7.13 6.84 3fy6B1 TRP 49 HH2 -0.00 0.03 -0.10 -0.04 7.19 7.08 3fy6B1 SER 50 H 0.24 0.43 0.38 -0.55 8.46 8.96 3fy6B1 SER 50 HA 0.08 0.04 0.57 -0.75 4.49 4.43 3fy6B1 SER 50 HB2 0.07 -0.13 0.25 -0.04 3.95 4.09 3fy6B1 SER 50 HB3 0.05 0.04 0.26 -0.04 3.93 4.25 3fy6B1 GLU 51 H 0.05 0.08 0.20 -0.55 8.60 8.38 3fy6B1 GLU 51 HA 0.05 0.10 0.42 -0.75 4.29 4.11 3fy6B1 GLU 51 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 3fy6B1 GLU 51 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 3fy6B1 GLU 51 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 3fy6B1 GLU 51 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32 3fy6B1 GLU 52 H 0.04 0.00 -0.01 -0.55 8.60 8.08 3fy6B1 GLU 52 HA 0.01 0.05 0.54 -0.75 4.29 4.13 3fy6B1 GLU 52 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 3fy6B1 GLU 52 HB3 0.04 0.00 0.05 -0.04 1.99 2.04 3fy6B1 GLU 52 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 3fy6B1 GLU 52 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29 3fy6B1 THR 53 H -0.02 0.08 0.17 -0.55 8.28 7.96 3fy6B1 THR 53 HA -0.10 0.27 0.77 -0.75 4.39 4.58 3fy6B1 THR 53 HB -0.20 -0.11 0.15 -0.04 4.32 4.11 3fy6B1 THR 53 HG23 -0.08 0.09 -0.06 -0.04 1.22 1.14 3fy6B1 LEU 54 H -0.30 0.15 0.13 -0.55 8.37 7.80 3fy6B1 LEU 54 HA -0.10 0.13 0.41 -0.75 4.35 4.03 3fy6B1 LEU 54 HB2 -0.36 0.01 0.10 -0.04 1.64 1.35 3fy6B1 LEU 54 HB3 -0.27 -0.07 0.06 -0.04 1.64 1.32 3fy6B1 LEU 54 HG -0.25 0.07 -0.16 -0.04 1.64 1.26 3fy6B1 LEU 54 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 3fy6B1 LEU 54 HD23 -0.75 -0.01 -0.14 -0.04 0.89 -0.06 3fy6B1 GLN 55 H -0.14 0.00 -0.08 -0.55 8.47 7.71 3fy6B1 GLN 55 HA -0.09 0.16 0.39 -0.75 4.36 4.06 3fy6B1 GLN 55 HB2 -0.07 -0.14 0.06 -0.04 2.15 1.96 3fy6B1 GLN 55 HB3 -0.04 0.11 -0.04 -0.04 2.02 2.01 3fy6B1 GLN 55 HG2 -0.10 -0.14 0.08 -0.04 2.40 2.19 3fy6B1 GLN 55 HG3 -0.06 0.00 0.04 -0.04 2.39 2.34 3fy6B1 GLN 55 HE21 -0.07 0.34 -0.25 -0.04 6.97 6.95 3fy6B1 GLN 55 HE22 -0.07 -0.14 -0.05 -0.04 7.69 7.38 3fy6B1 ASP 56 H -0.06 -0.09 -0.32 -0.55 8.40 7.38 3fy6B1 ASP 56 HA -0.02 0.05 0.36 -0.75 4.63 4.26 3fy6B1 ASP 56 HB2 -0.02 0.15 0.13 -0.04 2.71 2.93 3fy6B1 ASP 56 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.65 3fy6B1 ILE 57 H -0.02 0.28 -0.24 -0.55 8.25 7.71 3fy6B1 ILE 57 HA -0.00 -0.01 0.22 -0.75 4.18 3.63 3fy6B1 ILE 57 HB 0.07 0.16 0.11 -0.04 1.89 2.18 3fy6B1 ILE 57 HG12 -0.01 -0.06 -0.09 -0.04 1.49 1.28 3fy6B1 ILE 57 HG13 0.00 0.06 -0.07 -0.04 1.21 1.17 3fy6B1 ILE 57 HG23 0.05 -0.02 -0.00 -0.04 0.93 0.91 3fy6B1 ILE 57 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.67 3fy6B1 ASN 59 HA -0.43 -0.00 0.35 -0.75 4.76 3.92 3fy6B1 ASN 59 HB2 -0.04 0.04 0.02 -0.04 2.88 2.86 3fy6B1 ASN 59 HB3 -0.00 -0.09 0.01 -0.04 2.79 2.67 3fy6B1 ASN 59 HD21 0.06 -0.09 -0.04 -0.04 7.03 6.91 3fy6B1 ASN 59 HD22 0.04 -0.04 -0.07 -0.04 7.74 7.63 3fy6B1 ASN 60 H -0.05 0.53 -1.29 -0.55 8.53 7.17 3fy6B1 ASN 60 HA -0.05 0.02 0.57 -0.75 4.76 4.55 3fy6B1 ASN 60 HB2 -0.01 0.13 0.16 -0.04 2.88 3.11 3fy6B1 ASN 60 HB3 0.01 0.11 0.14 -0.04 2.79 3.00 3fy6B1 ASN 60 HD21 0.06 -0.07 0.04 -0.04 7.03 7.03 3fy6B1 ASN 60 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 3fy6B1 ASP 61 H -0.08 0.24 -0.07 -0.55 8.40 7.93 3fy6B1 ASP 61 HA -0.08 0.16 0.82 -0.75 4.63 4.76 3fy6B1 ASP 61 HB2 0.02 0.06 -0.04 -0.04 2.71 2.72 3fy6B1 ASP 61 HB3 -0.03 -0.07 0.08 -0.04 2.70 2.64 3fy6B1 SER 62 H -0.23 0.52 -0.39 -0.55 8.46 7.81 3fy6B1 SER 62 HA -0.37 0.14 0.29 -0.75 4.49 3.79 3fy6B1 SER 62 HB2 -0.21 -0.02 0.14 -0.04 3.95 3.81 3fy6B1 SER 62 HB3 -0.08 0.05 0.20 -0.04 3.93 4.06 3fy6B1 VAL 63 H -0.39 0.05 -0.27 -0.55 8.24 7.08 3fy6B1 VAL 63 HA -0.25 0.18 0.86 -0.75 4.13 4.17 3fy6B1 VAL 63 HB -0.19 -0.02 -0.05 -0.04 2.12 1.83 3fy6B1 VAL 63 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 3fy6B1 VAL 63 HG23 -0.11 0.01 -0.15 -0.04 0.95 0.66 3fy6B1 TYR 64 H -0.04 0.20 -0.03 -0.55 8.29 7.87 3fy6B1 TYR 64 HA -0.06 0.23 0.89 -0.75 4.56 4.87 3fy6B1 TYR 64 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 3fy6B1 TYR 64 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.94 3fy6B1 TYR 64 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 3fy6B1 TYR 64 HE2 -0.03 0.07 -0.04 -0.04 6.85 6.80 3fy6B1 PRO 65 HA -0.24 0.13 0.52 -0.51 4.44 4.34 3fy6B1 PRO 65 HB2 -0.18 0.01 -0.04 -0.04 2.28 2.03 3fy6B1 PRO 65 HB3 -0.21 -0.00 0.06 -0.04 2.02 1.82 3fy6B1 PRO 65 HG2 -0.13 -0.06 -0.08 -0.04 2.03 1.72 3fy6B1 PRO 65 HG3 -0.15 0.05 -0.09 -0.04 2.03 1.79 3fy6B1 PRO 65 HD2 -0.08 0.04 0.07 -0.04 3.68 3.67 3fy6B1 PRO 65 HD3 -0.14 0.38 -0.28 -0.04 3.65 3.57 3fy6B1 PRO 66 HA -0.09 0.09 0.45 -0.51 4.44 4.39 3fy6B1 PRO 66 HB2 -0.04 -0.14 -0.01 -0.04 2.28 2.05 3fy6B1 PRO 66 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3fy6B1 PRO 66 HG2 -2.01 0.04 0.05 -0.04 2.03 0.06 3fy6B1 PRO 66 HG3 -0.53 0.12 0.09 -0.04 2.03 1.66 3fy6B1 PRO 66 HD2 -0.71 0.05 0.16 -0.04 3.68 3.15 3fy6B1 PRO 66 HD3 -0.63 0.22 0.20 -0.04 3.65 3.40 3fy6B1 GLU 67 H -0.01 0.18 0.18 -0.55 8.60 8.40 3fy6B1 GLU 67 HA -0.03 0.14 0.42 -0.75 4.29 4.06 3fy6B1 GLU 67 HB2 -0.01 0.07 0.16 -0.04 2.09 2.28 3fy6B1 GLU 67 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 3fy6B1 GLU 67 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3fy6B1 GLU 67 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 3fy6B1 ILE 68 H 0.07 0.09 -0.34 -0.55 8.25 7.53 3fy6B1 ILE 68 HA 0.05 0.13 0.47 -0.75 4.18 4.08 3fy6B1 ILE 68 HB 0.13 -0.01 0.09 -0.04 1.89 2.06 3fy6B1 ILE 68 HG12 0.22 0.06 -0.03 -0.04 1.49 1.70 3fy6B1 ILE 68 HG13 0.21 -0.10 -0.06 -0.04 1.21 1.22 3fy6B1 ILE 68 HG23 0.07 0.01 -0.02 -0.04 0.93 0.96 3fy6B1 ILE 68 HD13 0.50 0.03 -0.30 -0.04 0.88 1.07 3fy6B1 THR 69 H 0.04 0.55 -0.55 -0.55 8.28 7.78 3fy6B1 THR 69 HA 0.27 0.04 0.23 -0.75 4.39 4.18 3fy6B1 THR 69 HB -0.03 0.03 0.01 -0.04 4.32 4.28 3fy6B1 THR 69 HG23 0.17 -0.00 -0.15 -0.04 1.22 1.20 3fy6B1 GLN 70 H -0.07 0.24 -0.14 -0.55 8.47 7.96 3fy6B1 GLN 70 HA -0.15 0.09 0.40 -0.75 4.36 3.95 3fy6B1 GLN 70 HB2 -0.37 -0.07 0.13 -0.04 2.15 1.79 3fy6B1 GLN 70 HB3 -0.32 0.08 0.07 -0.04 2.02 1.81 3fy6B1 GLN 70 HG2 -1.03 0.03 -0.15 -0.04 2.40 1.21 3fy6B1 GLN 70 HG3 -1.07 0.02 0.05 -0.04 2.39 1.35 3fy6B1 GLN 70 HE21 -1.07 0.09 -0.01 -0.04 6.97 5.95 3fy6B1 GLN 70 HE22 -2.93 0.02 -0.06 -0.04 7.69 4.68 3fy6B1 ASN 71 H 0.05 0.16 -0.42 -0.55 8.53 7.77 3fy6B1 ASN 71 HA 0.20 0.04 0.41 -0.75 4.76 4.66 3fy6B1 ASN 71 HB2 0.07 -0.02 0.08 -0.04 2.88 2.97 3fy6B1 ASN 71 HB3 0.10 0.17 0.15 -0.04 2.79 3.18 3fy6B1 ASN 71 HD21 0.11 0.02 -0.01 -0.04 7.03 7.11 3fy6B1 ASN 71 HD22 0.11 0.00 0.01 -0.04 7.74 7.83 3fy6B1 LEU 72 H 0.23 0.46 -0.16 -0.55 8.37 8.36 3fy6B1 LEU 72 HA 0.22 0.01 0.47 -0.75 4.35 4.29 3fy6B1 LEU 72 HB2 0.30 0.19 0.14 -0.04 1.64 2.23 3fy6B1 LEU 72 HB3 0.15 -0.03 -0.02 -0.04 1.64 1.71 3fy6B1 LEU 72 HG 0.26 0.10 -0.07 -0.04 1.64 1.89 3fy6B1 LEU 72 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.08 3fy6B1 LEU 72 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 3fy6B1 PHE 73 H 0.57 0.44 -0.14 -0.55 8.34 8.67 3fy6B1 PHE 73 HA 0.18 0.02 0.41 -0.75 4.62 4.48 3fy6B1 PHE 73 HB2 0.22 0.10 0.16 -0.04 3.15 3.59 3fy6B1 PHE 73 HB3 0.29 0.01 -0.06 -0.04 3.06 3.25 3fy6B1 PHE 73 HD2 0.11 0.17 -0.02 -0.04 7.28 7.50 3fy6B1 PHE 73 HE2 0.05 0.01 -0.10 -0.04 7.38 7.29 3fy6B1 PHE 73 HZ -0.02 0.00 -0.10 -0.04 7.32 7.16 3fy6B1 GLN 74 H 0.52 0.45 -0.27 -0.55 8.47 8.62 3fy6B1 GLN 74 HA 0.71 0.02 0.35 -0.75 4.36 4.69 3fy6B1 GLN 74 HB2 0.84 -0.01 0.07 -0.04 2.15 3.01 3fy6B1 GLN 74 HB3 0.46 0.18 0.19 -0.04 2.02 2.81 3fy6B1 GLN 74 HG2 0.43 0.00 -0.25 -0.04 2.40 2.54 3fy6B1 GLN 74 HG3 0.68 -0.03 -0.03 -0.04 2.39 2.96 3fy6B1 GLN 74 HE21 0.29 -0.01 -0.02 -0.04 6.97 7.19 3fy6B1 GLN 74 HE22 0.30 0.01 -0.05 -0.04 7.69 7.91 3fy6B1 HIS 75 H 0.39 0.55 -0.10 -0.55 8.41 8.71 3fy6B1 HIS 75 HA 0.16 -0.00 0.32 -0.75 4.63 4.35 3fy6B1 HIS 75 HB2 0.13 0.01 0.10 -0.04 3.26 3.47 3fy6B1 HIS 75 HB3 0.12 0.07 0.16 -0.04 3.20 3.50 3fy6B1 HIS 75 HD2 0.05 0.00 -0.11 -0.04 6.97 6.87 3fy6B1 HIS 75 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 3fy6B1 ALA 76 H 0.19 0.60 -0.13 -0.55 8.40 8.51 3fy6B1 ALA 76 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 3fy6B1 ALA 76 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 3fy6B1 TRP 77 H 0.37 0.55 -0.24 -0.55 7.97 8.11 3fy6B1 TRP 77 HA 0.08 -0.00 0.36 -0.75 4.62 4.30 3fy6B1 TRP 77 HB2 0.05 0.01 0.03 -0.04 3.23 3.27 3fy6B1 TRP 77 HB3 0.12 0.10 0.17 -0.04 3.23 3.58 3fy6B1 TRP 77 HD1 0.07 -0.05 -0.02 -0.04 7.22 7.18 3fy6B1 TRP 77 HE1 0.16 0.51 0.05 -0.04 10.20 10.88 3fy6B1 TRP 77 HE3 0.10 0.01 -0.02 -0.04 7.59 7.64 3fy6B1 TRP 77 HZ2 0.10 0.06 -0.47 -0.04 7.44 7.09 3fy6B1 TRP 77 HZ3 0.01 -0.09 -0.16 -0.04 7.13 6.84 3fy6B1 TRP 77 HH2 0.12 -0.10 -0.55 -0.04 7.19 6.63 3fy6B1 LEU 78 H 0.10 0.73 -0.01 -0.55 8.37 8.65 3fy6B1 LEU 78 HA -0.66 0.03 0.36 -0.75 4.35 3.32 3fy6B1 LEU 78 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 3fy6B1 LEU 78 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.41 3fy6B1 LEU 78 HG 0.13 0.18 -0.02 -0.04 1.64 1.88 3fy6B1 LEU 78 HD13 0.18 -0.03 -0.07 -0.04 0.93 0.97 3fy6B1 LEU 78 HD23 -0.60 -0.01 -0.07 -0.04 0.89 0.16 3fy6B1 GLU 79 H -0.13 0.59 -0.25 -0.55 8.60 8.25 3fy6B1 GLU 79 HA -0.12 0.05 0.50 -0.75 4.29 3.96 3fy6B1 GLU 79 HB2 -0.17 0.11 0.08 -0.04 2.09 2.07 3fy6B1 GLU 79 HB3 -0.10 -0.09 -0.08 -0.04 1.99 1.69 3fy6B1 GLU 79 HG2 -0.60 0.12 -0.01 -0.04 2.34 1.81 3fy6B1 GLU 79 HG3 -0.41 -0.05 -0.06 -0.04 2.34 1.77 3fy6B1 TRP 80 H 0.17 0.62 -0.08 -0.55 7.97 8.13 3fy6B1 TRP 80 HA -0.07 -0.06 0.51 -0.75 4.62 4.24 3fy6B1 TRP 80 HB2 -0.02 -0.09 0.04 -0.04 3.23 3.12 3fy6B1 TRP 80 HB3 0.00 0.14 0.15 -0.04 3.23 3.48 3fy6B1 TRP 80 HD1 -0.02 -0.03 -0.38 -0.04 7.22 6.76 3fy6B1 TRP 80 HE1 -0.01 -0.11 -0.18 -0.04 10.20 9.85 3fy6B1 TRP 80 HE3 0.06 0.12 -0.13 -0.04 7.59 7.60 3fy6B1 TRP 80 HZ2 -0.02 0.12 -0.16 -0.04 7.44 7.34 3fy6B1 TRP 80 HZ3 0.17 0.13 -0.68 -0.04 7.13 6.70 3fy6B1 TRP 80 HH2 -0.02 -0.05 -0.53 -0.04 7.19 6.55 3fy6B1 ARG 81 H 0.05 0.75 -0.08 -0.55 8.46 8.63 3fy6B1 ARG 81 HA -0.73 -0.01 0.27 -0.75 4.34 3.11 3fy6B1 ARG 81 HB2 -0.28 -0.07 0.12 -0.04 1.90 1.63 3fy6B1 ARG 81 HB3 -0.12 0.08 0.07 -0.04 1.80 1.78 3fy6B1 ARG 81 HG2 -0.53 0.10 0.14 -0.04 1.67 1.33 3fy6B1 ARG 81 HG3 -0.49 -0.04 -0.14 -0.04 1.67 0.96 3fy6B1 ARG 81 HD2 -1.81 -0.00 -0.13 -0.04 3.22 1.24 3fy6B1 ARG 81 HD3 -1.11 -0.10 -0.05 -0.04 3.22 1.92 3fy6B1 LYS 82 H -0.22 0.28 -0.55 -0.55 8.42 7.37 3fy6B1 LYS 82 HA -0.10 0.15 0.77 -0.75 4.32 4.40 3fy6B1 LYS 82 HB2 -0.09 -0.07 0.14 -0.04 1.87 1.82 3fy6B1 LYS 82 HB3 -0.20 0.03 0.03 -0.04 1.79 1.61 3fy6B1 LYS 82 HG2 -0.13 0.16 0.10 -0.04 1.46 1.55 3fy6B1 LYS 82 HG3 -0.10 -0.09 -0.07 -0.04 1.46 1.17 3fy6B1 LYS 82 HD2 -0.08 -0.05 0.01 -0.04 1.69 1.53 3fy6B1 LYS 82 HD3 -0.12 0.09 -0.00 -0.04 1.68 1.60 3fy6B1 LYS 82 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 3fy6B1 LYS 82 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 3fy6B1 GLY 83 H -0.29 0.55 -0.39 -0.55 8.43 7.75 3fy6B1 GLY 83 HA2 -0.28 0.08 0.23 -0.51 4.01 3.52 3fy6B1 GLY 83 HA3 -0.27 0.09 0.36 -0.51 4.01 3.68 3fy6B1 ALA 84 H -0.13 0.38 -0.17 -0.55 8.40 7.95 3fy6B1 ALA 84 HA -0.08 0.07 0.53 -0.75 4.34 4.11 3fy6B1 ALA 84 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 3fy6B1 LEU 85 H -0.06 0.29 -0.19 -0.55 8.37 7.86 3fy6B1 LEU 85 HA 0.02 0.11 0.78 -0.75 4.35 4.51 3fy6B1 LEU 85 HB2 0.21 0.00 -0.07 -0.04 1.64 1.74 3fy6B1 LEU 85 HB3 0.14 -0.08 -0.07 -0.04 1.64 1.59 3fy6B1 LEU 85 HG 0.01 -0.02 -0.47 -0.04 1.64 1.11 3fy6B1 LEU 85 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 3fy6B1 LEU 85 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3fy6B1 ASP 86 H 0.04 0.05 0.09 -0.55 8.40 8.03 3fy6B1 ASP 86 HA 0.03 0.35 0.81 -0.75 4.63 5.07 3fy6B1 ASP 86 HB2 0.04 -0.03 0.22 -0.04 2.71 2.90 3fy6B1 ASP 86 HB3 -0.00 0.14 0.09 -0.04 2.70 2.89 3fy6B1 ASN 87 H 0.16 0.22 0.17 -0.55 8.53 8.54 3fy6B1 ASN 87 HA 0.30 0.16 0.29 -0.75 4.76 4.76 3fy6B1 ASN 87 HB2 0.11 -0.06 0.18 -0.04 2.88 3.07 3fy6B1 ASN 87 HB3 0.10 0.04 0.06 -0.04 2.79 2.95 3fy6B1 ASN 87 HD21 0.19 0.29 0.17 -0.04 7.03 7.63 3fy6B1 ASN 87 HD22 0.11 -0.08 0.11 -0.04 7.74 7.84 3fy6B1 ASP 88 H 0.07 0.08 -0.10 -0.55 8.40 7.91 3fy6B1 ASP 88 HA 0.02 0.15 0.44 -0.75 4.63 4.49 3fy6B1 ASP 88 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 3fy6B1 ASP 88 HB3 0.03 -0.02 0.06 -0.04 2.70 2.72 3fy6B1 GLU 89 H 0.06 0.07 -0.29 -0.55 8.60 7.89 3fy6B1 GLU 89 HA 0.02 0.08 0.45 -0.75 4.29 4.09 3fy6B1 GLU 89 HB2 0.06 0.00 0.13 -0.04 2.09 2.25 3fy6B1 GLU 89 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 3fy6B1 GLU 89 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3fy6B1 GLU 89 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 3fy6B1 VAL 90 H 0.10 0.59 -0.15 -0.55 8.24 8.23 3fy6B1 VAL 90 HA 0.02 0.01 0.32 -0.75 4.13 3.72 3fy6B1 VAL 90 HB 0.18 0.05 -0.03 -0.04 2.12 2.27 3fy6B1 VAL 90 HG13 -0.29 0.05 -0.11 -0.04 0.97 0.58 3fy6B1 VAL 90 HG23 -0.10 -0.00 -0.11 -0.04 0.95 0.69 3fy6B1 THR 91 H -0.01 0.34 -0.44 -0.55 8.28 7.62 3fy6B1 THR 91 HA -0.06 0.03 0.37 -0.75 4.39 3.98 3fy6B1 THR 91 HB -0.01 0.14 0.18 -0.04 4.32 4.59 3fy6B1 THR 91 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 3fy6B1 ARG 92 H -0.00 0.49 -0.06 -0.55 8.46 8.34 3fy6B1 ARG 92 HA -0.01 0.01 0.44 -0.75 4.34 4.03 3fy6B1 ARG 92 HB2 0.00 0.08 0.17 -0.04 1.90 2.10 3fy6B1 ARG 92 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 3fy6B1 ARG 92 HG2 0.00 0.36 0.15 -0.04 1.67 2.14 3fy6B1 ARG 92 HG3 0.00 -0.06 0.02 -0.04 1.67 1.59 3fy6B1 ARG 92 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3fy6B1 ARG 92 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3fy6B1 GLU 93 H -0.01 0.68 -0.13 -0.55 8.60 8.59 3fy6B1 GLU 93 HA -0.01 0.01 0.38 -0.75 4.29 3.91 3fy6B1 GLU 93 HB2 -0.01 0.07 0.10 -0.04 2.09 2.20 3fy6B1 GLU 93 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 3fy6B1 GLU 93 HG2 0.01 0.18 0.03 -0.04 2.34 2.51 3fy6B1 GLU 93 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 3fy6B1 LEU 94 H -0.06 0.70 -0.12 -0.55 8.37 8.34 3fy6B1 LEU 94 HA -0.20 -0.02 0.44 -0.75 4.35 3.82 3fy6B1 LEU 94 HB2 -0.10 0.18 0.15 -0.04 1.64 1.82 3fy6B1 LEU 94 HB3 -0.18 -0.06 -0.04 -0.04 1.64 1.31 3fy6B1 LEU 94 HG -0.13 0.03 0.02 -0.04 1.64 1.51 3fy6B1 LEU 94 HD13 -0.11 0.00 -0.10 -0.04 0.93 0.68 3fy6B1 LEU 94 HD23 -0.52 -0.02 -0.01 -0.04 0.89 0.31 3fy6B1 GLU 95 H -0.04 0.66 -0.15 -0.55 8.60 8.52 3fy6B1 GLU 95 HA 0.00 -0.03 0.49 -0.75 4.29 4.00 3fy6B1 GLU 95 HB2 -0.00 0.14 0.18 -0.04 2.09 2.37 3fy6B1 GLU 95 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 3fy6B1 GLU 95 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 3fy6B1 GLU 95 HG3 -0.01 0.23 0.08 -0.04 2.34 2.60 3fy6B1 LEU 96 H -0.01 0.48 -0.29 -0.55 8.37 8.01 3fy6B1 LEU 96 HA 0.03 0.01 0.50 -0.75 4.35 4.14 3fy6B1 LEU 96 HB2 -0.01 0.23 0.16 -0.04 1.64 1.98 3fy6B1 LEU 96 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.56 3fy6B1 LEU 96 HG -0.00 0.27 0.08 -0.04 1.64 1.95 3fy6B1 LEU 96 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3fy6B1 LEU 96 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 3fy6B1 VAL 97 H -0.01 0.39 -0.22 -0.55 8.24 7.85 3fy6B1 VAL 97 HA 0.23 0.01 0.49 -0.75 4.13 4.10 3fy6B1 VAL 97 HB -0.15 0.18 0.15 -0.04 2.12 2.26 3fy6B1 VAL 97 HG13 0.28 -0.03 -0.08 -0.04 0.97 1.11 3fy6B1 VAL 97 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 3fy6B1 ALA 98 H 0.03 0.52 -0.06 -0.55 8.40 8.35 3fy6B1 ALA 98 HA 0.09 -0.01 0.36 -0.75 4.34 4.03 3fy6B1 ALA 98 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 3fy6B1 GLN 99 H 0.09 0.63 -0.18 -0.55 8.47 8.46 3fy6B1 GLN 99 HA 0.09 0.01 0.45 -0.75 4.36 4.15 3fy6B1 GLN 99 HB2 0.06 0.03 0.13 -0.04 2.15 2.33 3fy6B1 GLN 99 HB3 0.09 0.12 0.19 -0.04 2.02 2.38 3fy6B1 GLN 99 HG2 0.11 -0.02 -0.19 -0.04 2.40 2.26 3fy6B1 GLN 99 HG3 0.07 -0.04 0.06 -0.04 2.39 2.44 3fy6B1 GLN 99 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3fy6B1 GLN 99 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 3fy6B1 TRP 100 H 0.28 0.54 -0.19 -0.55 7.97 8.05 3fy6B1 TRP 100 HA 0.01 -0.02 0.43 -0.75 4.62 4.30 3fy6B1 TRP 100 HB2 0.01 0.07 0.17 -0.04 3.23 3.44 3fy6B1 TRP 100 HB3 0.02 0.12 0.22 -0.04 3.23 3.56 3fy6B1 TRP 100 HD1 0.01 -0.01 0.08 -0.04 7.22 7.26 3fy6B1 TRP 100 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 3fy6B1 TRP 100 HE3 0.04 0.04 0.01 -0.04 7.59 7.64 3fy6B1 TRP 100 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 3fy6B1 TRP 100 HZ3 0.04 -0.06 -0.09 -0.04 7.13 6.98 3fy6B1 TRP 100 HH2 0.02 -0.07 -0.03 -0.04 7.19 7.07 3fy6B1 VAL 101 H 0.12 0.64 -0.02 -0.55 8.24 8.43 3fy6B1 VAL 101 HA -0.32 -0.04 0.37 -0.75 4.13 3.38 3fy6B1 VAL 101 HB -0.01 0.13 0.15 -0.04 2.12 2.35 3fy6B1 VAL 101 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 3fy6B1 VAL 101 HG23 -0.04 0.01 0.02 -0.04 0.95 0.89 3fy6B1 ASN 102 H 0.04 0.55 -0.25 -0.55 8.53 8.32 3fy6B1 ASN 102 HA 0.02 0.03 0.53 -0.75 4.76 4.58 3fy6B1 ASN 102 HB2 0.08 0.13 0.19 -0.04 2.88 3.24 3fy6B1 ASN 102 HB3 0.06 -0.06 0.05 -0.04 2.79 2.80 3fy6B1 ASN 102 HD21 0.19 0.42 0.22 -0.04 7.03 7.83 3fy6B1 ASN 102 HD22 0.14 -0.06 0.02 -0.04 7.74 7.79 3fy6B1 LYS 103 H 0.06 0.61 0.02 -0.55 8.42 8.55 3fy6B1 LYS 103 HA 0.02 0.02 0.58 -0.75 4.32 4.18 3fy6B1 LYS 103 HB2 0.16 0.12 0.21 -0.04 1.87 2.32 3fy6B1 LYS 103 HB3 0.10 -0.05 -0.01 -0.04 1.79 1.79 3fy6B1 LYS 103 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 3fy6B1 LYS 103 HG3 0.08 0.06 0.06 -0.04 1.46 1.63 3fy6B1 LYS 103 HD2 0.19 0.00 -0.02 -0.04 1.69 1.82 3fy6B1 LYS 103 HD3 0.11 -0.04 -0.01 -0.04 1.68 1.71 3fy6B1 LYS 103 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 3fy6B1 LYS 103 HE3 0.08 0.02 -0.04 -0.04 2.99 3.00 3fy6B1 VAL 104 H -0.12 0.62 -0.10 -0.55 8.24 8.10 3fy6B1 VAL 104 HA -0.09 -0.02 0.37 -0.75 4.13 3.64 3fy6B1 VAL 104 HB -0.27 0.18 0.18 -0.04 2.12 2.17 3fy6B1 VAL 104 HG13 -0.16 -0.02 -0.11 -0.04 0.97 0.64 3fy6B1 VAL 104 HG23 -0.64 0.02 0.04 -0.04 0.95 0.33 3fy6B1 THR 105 H -0.07 0.47 -0.15 -0.55 8.28 7.99 3fy6B1 THR 105 HA -0.04 0.03 0.42 -0.75 4.39 4.04 3fy6B1 THR 105 HB 0.01 0.06 0.21 -0.04 4.32 4.55 3fy6B1 THR 105 HG23 0.08 0.02 -0.08 -0.04 1.22 1.19 3fy6B1 GLU 106 H -0.04 0.57 -0.12 -0.55 8.60 8.47 3fy6B1 GLU 106 HA -0.07 -0.02 0.37 -0.75 4.29 3.82 3fy6B1 GLU 106 HB2 -0.07 -0.01 0.15 -0.04 2.09 2.11 3fy6B1 GLU 106 HB3 -0.03 0.10 0.20 -0.04 1.99 2.22 3fy6B1 GLU 106 HG2 -0.03 0.01 -0.13 -0.04 2.34 2.15 3fy6B1 GLU 106 HG3 -0.07 -0.05 0.06 -0.04 2.34 2.24 3fy6B1 ALA 107 H -0.03 0.38 -0.60 -0.55 8.40 7.60 3fy6B1 ALA 107 HA -0.01 0.06 0.51 -0.75 4.34 4.14 3fy6B1 ALA 107 HB3 -0.00 -0.04 0.07 -0.04 1.41 1.40 3fy6B1 LYS 108 H -0.05 0.46 -0.35 -0.55 8.42 7.93 3fy6B1 LYS 108 HA -0.04 -0.04 0.39 -0.75 4.32 3.87 3fy6B1 LYS 108 HB2 -0.12 0.24 0.16 -0.04 1.87 2.11 3fy6B1 LYS 108 HB3 -0.24 0.01 -0.10 -0.04 1.79 1.41 3fy6B1 LYS 108 HG2 -0.13 -0.09 0.10 -0.04 1.46 1.30 3fy6B1 LYS 108 HG3 -0.10 -0.01 0.11 -0.04 1.46 1.43 3fy6B1 LYS 108 HD2 -1.47 -0.04 0.02 -0.04 1.69 0.15 3fy6B1 LYS 108 HD3 -0.46 -0.05 0.04 -0.04 1.68 1.17 3fy6B1 LYS 108 HE2 -0.15 -0.02 0.08 -0.04 2.99 2.86 3fy6B1 LYS 108 HE3 -0.26 -0.03 0.02 -0.04 2.99 2.68 3fy6B1 PRO 109 HA 0.06 0.00 0.51 -0.51 4.44 4.51 3fy6B1 PRO 109 HB2 -0.11 -0.05 0.09 -0.04 2.28 2.16 3fy6B1 PRO 109 HB3 0.01 -0.06 0.14 -0.04 2.02 2.07 3fy6B1 PRO 109 HG2 -0.44 -0.01 0.11 -0.04 2.03 1.65 3fy6B1 PRO 109 HG3 -0.13 0.05 0.14 -0.04 2.03 2.05 3fy6B1 PRO 109 HD2 0.16 0.09 0.21 -0.04 3.68 4.09 3fy6B1 PRO 109 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 3fy6B1 ASN 110 H 0.13 0.07 0.15 -0.55 8.53 8.33 3fy6B1 ASN 110 HA 0.14 0.23 0.87 -0.75 4.76 5.25 3fy6B1 ASN 110 HB2 0.05 -0.05 0.16 -0.04 2.88 3.00 3fy6B1 ASN 110 HB3 0.02 0.21 -0.11 -0.04 2.79 2.87 3fy6B1 ASN 110 HD21 0.03 -0.04 0.01 -0.04 7.03 6.98 3fy6B1 ASN 110 HD22 0.02 0.00 0.02 -0.04 7.74 7.75 3fy6B1 SER 111 H 0.32 0.05 -0.00 -0.55 8.46 8.28 3fy6B1 SER 111 HA 0.12 0.17 0.64 -0.75 4.49 4.67 3fy6B1 SER 111 HB2 0.13 -0.00 0.16 -0.04 3.95 4.20 3fy6B1 SER 111 HB3 0.22 0.10 0.15 -0.04 3.93 4.36 3fy6B1 ASP 112 H 0.08 0.17 0.16 -0.55 8.40 8.26 3fy6B1 ASP 112 HA 0.06 0.16 0.37 -0.75 4.63 4.46 3fy6B1 ASP 112 HB2 0.05 -0.07 0.13 -0.04 2.71 2.78 3fy6B1 ASP 112 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 3fy6B1 PHE 113 H 0.13 0.02 -0.23 -0.55 8.34 7.71 3fy6B1 PHE 113 HA -0.13 0.11 0.35 -0.75 4.62 4.20 3fy6B1 PHE 113 HB2 -0.23 0.01 0.07 -0.04 3.15 2.95 3fy6B1 PHE 113 HB3 -0.39 -0.08 0.05 -0.04 3.06 2.60 3fy6B1 PHE 113 HD2 -1.16 -0.02 -0.07 -0.04 7.28 5.98 3fy6B1 PHE 113 HE2 -1.24 0.02 -0.05 -0.04 7.38 6.06 3fy6B1 PHE 113 HZ -0.51 0.02 -0.04 -0.04 7.32 6.75 3fy6B1 TRP 114 H 0.21 -0.01 -0.24 -0.55 7.97 7.39 3fy6B1 TRP 114 HA -0.05 0.07 0.34 -0.75 4.62 4.23 3fy6B1 TRP 114 HB2 0.19 -0.12 -0.08 -0.04 3.23 3.18 3fy6B1 TRP 114 HB3 0.41 0.18 -0.03 -0.04 3.23 3.75 3fy6B1 TRP 114 HD1 0.17 -0.11 0.02 -0.04 7.22 7.26 3fy6B1 TRP 114 HE1 0.11 0.00 0.01 -0.04 10.20 10.27 3fy6B1 TRP 114 HE3 -0.09 -0.00 0.03 -0.04 7.59 7.49 3fy6B1 TRP 114 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.42 3fy6B1 TRP 114 HZ3 -0.56 0.03 -0.03 -0.04 7.13 6.53 3fy6B1 TRP 114 HH2 -0.09 0.00 -0.02 -0.04 7.19 7.04 3fy6B1 ARG 115 H 0.20 0.64 -0.25 -0.55 8.46 8.50 3fy6B1 ARG 115 HA 0.11 0.04 0.39 -0.75 4.34 4.13 3fy6B1 ARG 115 HB2 0.07 0.03 0.02 -0.04 1.90 1.99 3fy6B1 ARG 115 HB3 0.04 -0.01 -0.05 -0.04 1.80 1.74 3fy6B1 ARG 115 HG2 0.03 0.01 0.00 -0.04 1.67 1.68 3fy6B1 ARG 115 HG3 0.10 -0.06 -0.03 -0.04 1.67 1.64 3fy6B1 ARG 115 HD2 0.07 0.28 -0.02 -0.04 3.22 3.50 3fy6B1 ARG 115 HD3 0.08 -0.11 -0.44 -0.04 3.22 2.70 3fy6B1 LYS 116 H 0.00 0.39 -0.35 -0.55 8.42 7.91 3fy6B1 LYS 116 HA 0.00 0.03 0.46 -0.75 4.32 4.06 3fy6B1 LYS 116 HB2 -0.17 0.16 0.11 -0.04 1.87 1.93 3fy6B1 LYS 116 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.68 3fy6B1 LYS 116 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 3fy6B1 LYS 116 HG3 -0.02 0.28 0.09 -0.04 1.46 1.77 3fy6B1 LYS 116 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 3fy6B1 LYS 116 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 3fy6B1 LYS 116 HE2 0.01 0.02 -0.18 -0.04 2.99 2.80 3fy6B1 LYS 116 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 3fy6B1 TYR 117 H 0.18 0.32 -0.42 -0.55 8.29 7.81 3fy6B1 TYR 117 HA -0.03 0.11 0.63 -0.75 4.56 4.52 3fy6B1 TYR 117 HB2 -0.23 -0.06 0.03 -0.04 3.06 2.76 3fy6B1 TYR 117 HB3 0.26 0.04 0.11 -0.04 2.98 3.36 3fy6B1 TYR 117 HD2 -0.19 0.01 -0.06 -0.04 7.15 6.87 3fy6B1 TYR 117 HE2 -0.14 -0.03 -0.02 -0.04 6.85 6.62 3fy6B1 PHE 118 H 0.46 0.46 0.04 -0.55 8.34 8.75 3fy6B1 PHE 118 HA -0.12 0.13 0.40 -0.75 4.62 4.28 3fy6B1 PHE 118 HB2 -0.24 0.00 0.04 -0.04 3.15 2.91 3fy6B1 PHE 118 HB3 -0.29 0.02 -0.47 -0.04 3.06 2.28 3fy6B1 PHE 118 HD2 -0.18 0.08 0.02 -0.04 7.28 7.15 3fy6B1 PHE 118 HE2 -0.17 -0.03 0.01 -0.04 7.38 7.15 3fy6B1 PHE 118 HZ -0.30 -0.04 0.06 -0.04 7.32 7.00