============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 8 0.840 5.001 30.036 59.904 -99.200 -91.000 TRP 12 1.040 4.678 25.382 68.438 -99.200 -91.000 TRP6 12 1.020 4.727 23.231 69.408 -99.200 -91.000 HIS 15 0.900 0.798 33.260 60.527 -99.200 -91.000 TYR 18 0.840 3.974 35.324 70.773 -99.200 -91.000 HIS 23 0.900 -4.911 45.894 82.187 -99.200 -91.000 TYR 26 0.840 -1.334 45.327 84.391 -99.200 -91.000 TYR 38 0.840 4.102 55.144 83.773 -99.200 -91.000 TRP 46 1.040 9.813 45.948 79.526 -99.200 -91.000 TRP6 46 1.020 8.226 44.721 78.286 -99.200 -91.000 TYR 60 0.840 15.718 31.682 66.393 -99.200 -91.000 PHE 69 1.000 5.227 43.563 71.017 -99.200 -91.000 HIS 71 0.900 7.276 54.975 70.865 -99.200 -91.000 TRP 73 1.040 1.718 50.151 78.305 -99.200 -91.000 TRP6 73 1.020 3.493 50.128 79.856 -99.200 -91.000 TRP 76 1.040 -3.875 52.367 74.499 -99.200 -91.000 TRP6 76 1.020 -3.916 51.651 76.751 -99.200 -91.000 TRP 96 1.040 10.984 44.297 61.101 -99.200 -91.000 TRP6 96 1.020 12.006 45.246 63.003 -99.200 -91.000 PHE 109 1.000 27.292 26.411 58.852 -99.200 -91.000 TRP 110 1.040 23.758 30.240 58.046 -99.200 -91.000 TRP6 110 1.020 24.909 30.415 60.107 -99.200 -91.000 TYR 113 0.840 23.754 27.446 65.611 -99.200 -91.000 PHE 114 1.000 19.186 30.615 62.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fy6A1 THR 2 HA -0.08 -0.09 0.23 -0.75 4.39 3.70 3fy6A1 THR 2 HB -0.05 -0.06 0.09 -0.04 4.32 4.26 3fy6A1 THR 2 HG23 0.25 -0.02 0.05 -0.04 1.22 1.46 3fy6A1 GLU 3 H -0.09 0.13 0.16 -0.55 8.60 8.24 3fy6A1 GLU 3 HA -0.14 0.42 1.12 -0.75 4.29 4.94 3fy6A1 GLU 3 HB2 -0.07 -0.03 -0.07 -0.04 2.09 1.88 3fy6A1 GLU 3 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.86 3fy6A1 GLU 3 HG2 -0.03 -0.04 -0.20 -0.04 2.34 2.03 3fy6A1 GLU 3 HG3 -0.05 0.12 -0.13 -0.04 2.34 2.24 3fy6A1 VAL 4 H -0.09 0.80 0.36 -0.55 8.24 8.76 3fy6A1 VAL 4 HA -0.05 0.12 0.98 -0.75 4.13 4.42 3fy6A1 VAL 4 HB -0.07 -0.01 0.13 -0.04 2.12 2.12 3fy6A1 VAL 4 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.78 3fy6A1 VAL 4 HG23 -0.15 0.02 -0.23 -0.04 0.95 0.55 3fy6A1 ASN 5 H -0.01 0.16 0.13 -0.55 8.53 8.26 3fy6A1 ASN 5 HA 0.04 0.24 1.00 -0.75 4.76 5.28 3fy6A1 ASN 5 HB2 0.01 -0.04 0.13 -0.04 2.88 2.93 3fy6A1 ASN 5 HB3 0.03 0.03 -0.06 -0.04 2.79 2.75 3fy6A1 ASN 5 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 3fy6A1 ASN 5 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 3fy6A1 LEU 6 H 0.11 0.78 0.35 -0.55 8.37 9.07 3fy6A1 LEU 6 HA 0.06 0.13 0.90 -0.75 4.35 4.68 3fy6A1 LEU 6 HB2 0.17 0.05 0.11 -0.04 1.64 1.94 3fy6A1 LEU 6 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 3fy6A1 LEU 6 HG 0.05 0.03 -0.28 -0.04 1.64 1.40 3fy6A1 LEU 6 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3fy6A1 LEU 6 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.62 3fy6A1 ASN 7 H 0.08 0.15 0.11 -0.55 8.53 8.33 3fy6A1 ASN 7 HA 0.17 0.32 0.82 -0.75 4.76 5.31 3fy6A1 ASN 7 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 3fy6A1 ASN 7 HB3 0.09 0.00 -0.08 -0.04 2.79 2.76 3fy6A1 ASN 7 HD21 0.04 -0.00 -0.25 -0.04 7.03 6.77 3fy6A1 ASN 7 HD22 0.08 0.11 -0.33 -0.04 7.74 7.56 3fy6A1 ILE 8 H 0.23 0.86 0.23 -0.55 8.25 9.02 3fy6A1 ILE 8 HA 0.13 0.13 0.87 -0.75 4.18 4.56 3fy6A1 ILE 8 HB 0.08 0.03 0.07 -0.04 1.89 2.03 3fy6A1 ILE 8 HG12 -0.02 -0.06 -0.31 -0.04 1.49 1.07 3fy6A1 ILE 8 HG13 -0.75 0.02 -0.12 -0.04 1.21 0.32 3fy6A1 ILE 8 HG23 -0.11 0.03 -0.21 -0.04 0.93 0.60 3fy6A1 ILE 8 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 3fy6A1 TYR 9 H 0.13 0.14 0.13 -0.55 8.29 8.14 3fy6A1 TYR 9 HA -0.35 0.04 0.33 -0.75 4.56 3.83 3fy6A1 TYR 9 HB2 -0.64 -0.03 0.01 -0.04 3.06 2.36 3fy6A1 TYR 9 HB3 -0.16 0.02 0.08 -0.04 2.98 2.88 3fy6A1 TYR 9 HD2 -0.41 -0.03 -0.30 -0.04 7.15 6.37 3fy6A1 TYR 9 HE2 -0.05 0.04 -0.27 -0.04 6.85 6.53 3fy6A1 SER 10 H -0.73 0.57 0.28 -0.55 8.46 8.03 3fy6A1 SER 10 HA -0.19 0.35 0.95 -0.75 4.49 4.85 3fy6A1 SER 10 HB2 0.05 0.05 0.04 -0.04 3.95 4.05 3fy6A1 SER 10 HB3 0.01 0.04 0.24 -0.04 3.93 4.18 3fy6A1 PRO 11 HA -0.09 0.01 0.45 -0.51 4.44 4.30 3fy6A1 PRO 11 HB2 -0.09 0.09 0.00 -0.04 2.28 2.24 3fy6A1 PRO 11 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 3fy6A1 PRO 11 HG2 -0.01 0.23 0.14 -0.04 2.03 2.34 3fy6A1 PRO 11 HG3 0.10 -0.03 0.03 -0.04 2.03 2.10 3fy6A1 PRO 11 HD2 -0.12 0.35 0.20 -0.04 3.68 4.08 3fy6A1 PRO 11 HD3 -0.07 0.21 0.13 -0.04 3.65 3.87 3fy6A1 ARG 12 H -0.28 0.28 -0.31 -0.55 8.46 7.60 3fy6A1 ARG 12 HA -0.40 0.11 0.46 -0.75 4.34 3.75 3fy6A1 ARG 12 HB2 -0.39 0.05 -0.16 -0.04 1.90 1.36 3fy6A1 ARG 12 HB3 -0.71 -0.02 -0.04 -0.04 1.80 1.00 3fy6A1 ARG 12 HG2 -2.01 -0.04 -0.14 -0.04 1.67 -0.56 3fy6A1 ARG 12 HG3 -0.70 -0.02 0.04 -0.04 1.67 0.95 3fy6A1 ARG 12 HD2 -0.31 0.04 -0.01 -0.04 3.22 2.89 3fy6A1 ARG 12 HD3 -0.38 0.05 0.07 -0.04 3.22 2.92 3fy6A1 TRP 13 H -0.20 0.16 -0.20 -0.55 7.97 7.19 3fy6A1 TRP 13 HA -0.07 0.22 0.88 -0.75 4.62 4.90 3fy6A1 TRP 13 HB2 -0.12 0.01 0.01 -0.04 3.23 3.08 3fy6A1 TRP 13 HB3 -0.07 -0.02 0.08 -0.04 3.23 3.18 3fy6A1 TRP 13 HD1 -0.09 0.01 -0.00 -0.04 7.22 7.09 3fy6A1 TRP 13 HE1 -0.06 0.05 -0.03 -0.04 10.20 10.11 3fy6A1 TRP 13 HE3 -0.04 0.00 0.03 -0.04 7.59 7.55 3fy6A1 TRP 13 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 3fy6A1 TRP 13 HZ3 -0.03 -0.04 0.00 -0.04 7.13 7.03 3fy6A1 TRP 13 HH2 -0.03 -0.04 -0.01 -0.04 7.19 7.07 3fy6A1 GLY 14 H -0.14 0.22 -0.13 -0.55 8.43 7.83 3fy6A1 GLY 14 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.77 3fy6A1 GLY 14 HA3 0.04 0.02 0.36 -0.51 4.01 3.92 3fy6A1 ARG 15 H -0.31 0.31 -0.04 -0.55 8.46 7.86 3fy6A1 ARG 15 HA 0.13 0.06 0.50 -0.75 4.34 4.28 3fy6A1 ARG 15 HB2 0.09 -0.05 0.03 -0.04 1.90 1.93 3fy6A1 ARG 15 HB3 0.08 0.19 -0.31 -0.04 1.80 1.71 3fy6A1 ARG 15 HG2 0.09 -0.08 -0.29 -0.04 1.67 1.35 3fy6A1 ARG 15 HG3 0.04 0.02 -0.67 -0.04 1.67 1.02 3fy6A1 ARG 15 HD2 0.05 0.08 -0.10 -0.04 3.22 3.21 3fy6A1 ARG 15 HD3 -0.05 -0.05 -0.11 -0.04 3.22 2.97 3fy6A1 HIS 16 H 0.30 0.14 0.04 -0.55 8.41 8.35 3fy6A1 HIS 16 HA 0.10 0.14 0.37 -0.75 4.63 4.48 3fy6A1 HIS 16 HB2 0.10 -0.01 0.05 -0.04 3.26 3.35 3fy6A1 HIS 16 HB3 0.10 -0.02 -0.25 -0.04 3.20 2.98 3fy6A1 HIS 16 HD2 0.13 0.18 -0.34 -0.04 6.97 6.90 3fy6A1 HIS 16 HE1 0.07 0.02 -0.06 -0.04 7.75 7.73 3fy6A1 GLU 17 H 0.11 0.78 0.30 -0.55 8.60 9.24 3fy6A1 GLU 17 HA 0.04 0.08 0.71 -0.75 4.29 4.36 3fy6A1 GLU 17 HB2 0.26 0.02 0.09 -0.04 2.09 2.42 3fy6A1 GLU 17 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3fy6A1 GLU 17 HG2 0.09 0.04 -0.01 -0.04 2.34 2.42 3fy6A1 GLU 17 HG3 0.18 -0.01 0.01 -0.04 2.34 2.48 3fy6A1 THR 18 H 0.00 0.14 0.16 -0.55 8.28 8.03 3fy6A1 THR 18 HA 0.14 0.28 0.74 -0.75 4.39 4.79 3fy6A1 THR 18 HB -0.01 -0.00 0.17 -0.04 4.32 4.44 3fy6A1 THR 18 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 3fy6A1 TYR 19 H 0.33 0.60 0.36 -0.55 8.29 9.03 3fy6A1 TYR 19 HA 0.02 0.40 0.98 -0.75 4.56 5.21 3fy6A1 TYR 19 HB2 0.10 -0.09 0.13 -0.04 3.06 3.16 3fy6A1 TYR 19 HB3 0.09 -0.03 -0.04 -0.04 2.98 2.96 3fy6A1 TYR 19 HD2 0.03 0.02 -0.20 -0.04 7.15 6.95 3fy6A1 TYR 19 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 3fy6A1 ILE 20 H 0.03 0.76 0.22 -0.55 8.25 8.70 3fy6A1 ILE 20 HA 0.05 0.17 0.97 -0.75 4.18 4.62 3fy6A1 ILE 20 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 3fy6A1 ILE 20 HG12 0.01 -0.05 -0.15 -0.04 1.49 1.26 3fy6A1 ILE 20 HG13 -0.01 0.11 -0.15 -0.04 1.21 1.12 3fy6A1 ILE 20 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 3fy6A1 ILE 20 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.75 3fy6A1 VAL 21 H 0.04 0.77 0.40 -0.55 8.24 8.91 3fy6A1 VAL 21 HA 0.06 0.32 1.13 -0.75 4.13 4.89 3fy6A1 VAL 21 HB -0.02 -0.12 0.23 -0.04 2.12 2.17 3fy6A1 VAL 21 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 3fy6A1 VAL 21 HG23 0.21 -0.00 -0.06 -0.04 0.95 1.06 3fy6A1 GLU 22 H -0.02 0.81 0.34 -0.55 8.60 9.19 3fy6A1 GLU 22 HA -0.14 0.14 1.08 -0.75 4.29 4.61 3fy6A1 GLU 22 HB2 0.06 0.02 0.17 -0.04 2.09 2.31 3fy6A1 GLU 22 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.02 3fy6A1 GLU 22 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.23 3fy6A1 GLU 22 HG3 0.02 -0.05 -0.15 -0.04 2.34 2.12 3fy6A1 LEU 23 H -0.39 0.85 0.35 -0.55 8.37 8.64 3fy6A1 LEU 23 HA -0.39 0.14 0.89 -0.75 4.35 4.23 3fy6A1 LEU 23 HB2 -1.25 0.06 0.11 -0.04 1.64 0.52 3fy6A1 LEU 23 HB3 -1.18 -0.02 -0.02 -0.04 1.64 0.37 3fy6A1 LEU 23 HG -0.44 0.03 -0.18 -0.04 1.64 1.01 3fy6A1 LEU 23 HD13 -0.82 -0.03 -0.14 -0.04 0.93 -0.11 3fy6A1 LEU 23 HD23 -0.18 0.01 -0.19 -0.04 0.89 0.49 3fy6A1 HIS 24 H -0.09 0.59 0.31 -0.55 8.41 8.68 3fy6A1 HIS 24 HA 0.15 0.19 0.82 -0.75 4.63 5.03 3fy6A1 HIS 24 HB2 -0.93 0.04 0.07 -0.04 3.26 2.41 3fy6A1 HIS 24 HB3 -0.25 -0.20 0.15 -0.04 3.20 2.86 3fy6A1 HIS 24 HD2 -0.46 0.20 -0.28 -0.04 6.97 6.39 3fy6A1 HIS 24 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 3fy6A1 LYS 25 H 0.22 0.12 0.16 -0.55 8.42 8.38 3fy6A1 LYS 25 HA 0.16 0.15 0.46 -0.75 4.32 4.33 3fy6A1 LYS 25 HB2 -0.03 0.06 0.15 -0.04 1.87 2.01 3fy6A1 LYS 25 HB3 0.07 -0.08 0.19 -0.04 1.79 1.94 3fy6A1 LYS 25 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.35 3fy6A1 LYS 25 HG3 -0.01 0.01 -0.34 -0.04 1.46 1.08 3fy6A1 LYS 25 HD2 -0.24 0.00 0.02 -0.04 1.69 1.44 3fy6A1 LYS 25 HD3 -0.18 0.09 0.07 -0.04 1.68 1.62 3fy6A1 LYS 25 HE2 -0.18 0.01 -0.01 -0.04 2.99 2.77 3fy6A1 LYS 25 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.84 3fy6A1 ASP 26 H 0.13 0.02 -0.09 -0.55 8.40 7.91 3fy6A1 ASP 26 HA 0.24 0.18 0.56 -0.75 4.63 4.85 3fy6A1 ASP 26 HB2 0.25 -0.01 0.04 -0.04 2.71 2.95 3fy6A1 ASP 26 HB3 0.25 0.02 0.09 -0.04 2.70 3.02 3fy6A1 TYR 27 H 0.06 0.23 -0.29 -0.55 8.29 7.73 3fy6A1 TYR 27 HA -0.00 0.15 0.63 -0.75 4.56 4.58 3fy6A1 TYR 27 HB2 -0.19 0.14 0.11 -0.04 3.06 3.08 3fy6A1 TYR 27 HB3 -0.01 0.01 -0.23 -0.04 2.98 2.71 3fy6A1 TYR 27 HD2 -0.11 0.06 -0.26 -0.04 7.15 6.80 3fy6A1 TYR 27 HE2 -0.20 0.02 -0.12 -0.04 6.85 6.51 3fy6A1 GLU 29 HA -0.07 -0.01 0.50 -0.75 4.29 3.96 3fy6A1 GLU 29 HB2 0.08 -0.04 0.07 -0.04 2.09 2.16 3fy6A1 GLU 29 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3fy6A1 GLU 29 HG2 -0.06 -0.07 0.04 -0.04 2.34 2.21 3fy6A1 GLU 29 HG3 0.24 -0.01 -0.10 -0.04 2.34 2.43 3fy6A1 ILE 30 H 0.04 0.50 0.31 -0.55 8.25 8.55 3fy6A1 ILE 30 HA 0.09 0.33 1.03 -0.75 4.18 4.88 3fy6A1 ILE 30 HB 0.12 -0.12 0.14 -0.04 1.89 2.00 3fy6A1 ILE 30 HG12 0.28 0.03 -0.07 -0.04 1.49 1.68 3fy6A1 ILE 30 HG13 0.14 0.02 -0.50 -0.04 1.21 0.82 3fy6A1 ILE 30 HG23 0.19 -0.01 -0.14 -0.04 0.93 0.93 3fy6A1 ILE 30 HD13 0.23 -0.03 -0.08 -0.04 0.88 0.95 3fy6A1 SER 31 H 0.04 0.69 0.26 -0.55 8.46 8.91 3fy6A1 SER 31 HA -0.03 0.44 1.07 -0.75 4.49 5.22 3fy6A1 SER 31 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 3fy6A1 SER 31 HB3 -0.05 0.16 0.01 -0.04 3.93 4.02 3fy6A1 GLY 33 HA2 -0.12 -0.00 0.24 -0.51 4.01 3.61 3fy6A1 GLY 33 HA3 -0.15 -0.09 0.33 -0.51 4.01 3.59 3fy6A1 ALA 34 H -0.09 0.11 0.14 -0.55 8.40 8.01 3fy6A1 ALA 34 HA -0.06 0.17 0.56 -0.75 4.34 4.26 3fy6A1 ALA 34 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 3fy6A1 VAL 35 H -0.08 0.15 -0.22 -0.55 8.24 7.54 3fy6A1 VAL 35 HA -0.03 0.14 0.78 -0.75 4.13 4.27 3fy6A1 VAL 35 HB -0.06 0.02 0.08 -0.04 2.12 2.12 3fy6A1 VAL 35 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 3fy6A1 VAL 35 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3fy6A1 THR 36 H -0.02 0.20 0.19 -0.55 8.28 8.10 3fy6A1 THR 36 HA -0.01 0.38 1.09 -0.75 4.39 5.10 3fy6A1 THR 36 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 3fy6A1 THR 36 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.94 3fy6A1 ILE 37 H 0.04 0.57 0.32 -0.55 8.25 8.63 3fy6A1 ILE 37 HA 0.03 0.16 0.96 -0.75 4.18 4.58 3fy6A1 ILE 37 HB 0.17 -0.04 0.14 -0.04 1.89 2.12 3fy6A1 ILE 37 HG12 0.10 0.16 0.14 -0.04 1.49 1.85 3fy6A1 ILE 37 HG13 0.23 -0.05 -0.17 -0.04 1.21 1.18 3fy6A1 ILE 37 HG23 0.05 0.01 -0.15 -0.04 0.93 0.80 3fy6A1 ILE 37 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.82 3fy6A1 LYS 38 H 0.03 0.15 0.23 -0.55 8.42 8.28 3fy6A1 LYS 38 HA -0.17 0.22 1.05 -0.75 4.32 4.67 3fy6A1 LYS 38 HB2 -0.12 0.06 -0.23 -0.04 1.87 1.54 3fy6A1 LYS 38 HB3 -0.11 -0.05 0.02 -0.04 1.79 1.61 3fy6A1 LYS 38 HG2 -0.20 -0.03 -0.39 -0.04 1.46 0.80 3fy6A1 LYS 38 HG3 -0.19 0.08 0.00 -0.04 1.46 1.31 3fy6A1 LYS 38 HD2 -0.36 0.03 -0.09 -0.04 1.69 1.23 3fy6A1 LYS 38 HD3 -0.22 -0.04 -0.09 -0.04 1.68 1.28 3fy6A1 LYS 38 HE2 -0.25 -0.02 -0.12 -0.04 2.99 2.55 3fy6A1 LYS 38 HE3 -0.63 0.03 -0.10 -0.04 2.99 2.25 3fy6A1 ALA 39 H -0.59 0.29 0.23 -0.55 8.40 7.79 3fy6A1 ALA 39 HA -0.72 0.37 0.95 -0.75 4.34 4.19 3fy6A1 ALA 39 HB3 -2.10 -0.01 -0.03 -0.04 1.41 -0.77 3fy6A1 THR 40 H -0.18 0.60 0.25 -0.55 8.28 8.40 3fy6A1 THR 40 HA 0.10 0.19 1.12 -0.75 4.39 5.05 3fy6A1 THR 40 HB 0.07 0.11 0.05 -0.04 4.32 4.51 3fy6A1 THR 40 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 3fy6A1 TYR 41 H 0.52 0.76 0.34 -0.55 8.29 9.35 3fy6A1 TYR 41 HA 0.26 -0.00 0.55 -0.75 4.56 4.62 3fy6A1 TYR 41 HB2 0.38 0.02 0.01 -0.04 3.06 3.43 3fy6A1 TYR 41 HB3 0.23 0.01 0.17 -0.04 2.98 3.35 3fy6A1 TYR 41 HD2 -0.15 -0.07 -0.16 -0.04 7.15 6.73 3fy6A1 TYR 41 HE2 -0.09 -0.07 -0.11 -0.04 6.85 6.54 3fy6A1 SER 42 H -0.54 0.32 0.15 -0.55 8.46 7.84 3fy6A1 SER 42 HA -0.06 0.14 0.76 -0.75 4.49 4.57 3fy6A1 SER 42 HB2 -0.06 -0.12 0.06 -0.04 3.95 3.79 3fy6A1 SER 42 HB3 -0.04 0.07 -0.08 -0.04 3.93 3.85 3fy6A1 GLU 43 H -0.03 0.14 0.12 -0.55 8.60 8.28 3fy6A1 GLU 43 HA 0.03 0.11 0.25 -0.75 4.29 3.93 3fy6A1 GLU 43 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 3fy6A1 GLU 43 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 3fy6A1 GLU 43 HG2 0.16 0.00 0.04 -0.04 2.34 2.49 3fy6A1 GLU 43 HG3 0.07 -0.00 0.03 -0.04 2.34 2.40 3fy6A1 ASN 44 H -0.06 0.00 -0.18 -0.55 8.53 7.75 3fy6A1 ASN 44 HA -0.03 0.28 0.92 -0.75 4.76 5.17 3fy6A1 ASN 44 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 3fy6A1 ASN 44 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 3fy6A1 ASN 44 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3fy6A1 ASN 44 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 3fy6A1 GLN 45 H -0.12 0.29 -0.21 -0.55 8.47 7.89 3fy6A1 GLN 45 HA -0.02 0.14 0.79 -0.75 4.36 4.51 3fy6A1 GLN 45 HB2 -0.03 -0.07 -0.06 -0.04 2.15 1.95 3fy6A1 GLN 45 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 3fy6A1 GLN 45 HG2 0.00 0.05 0.04 -0.04 2.40 2.44 3fy6A1 GLN 45 HG3 -0.01 -0.08 -0.44 -0.04 2.39 1.81 3fy6A1 GLN 45 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3fy6A1 GLN 45 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 3fy6A1 ASP 46 H 0.02 0.05 0.11 -0.55 8.40 8.04 3fy6A1 ASP 46 HA 0.04 0.08 0.51 -0.75 4.63 4.51 3fy6A1 ASP 46 HB2 0.08 -0.05 0.09 -0.04 2.71 2.79 3fy6A1 ASP 46 HB3 0.15 0.09 0.06 -0.04 2.70 2.96 3fy6A1 PRO 47 HA 0.08 0.17 0.48 -0.51 4.44 4.66 3fy6A1 PRO 47 HB2 0.23 -0.06 -0.09 -0.04 2.28 2.32 3fy6A1 PRO 47 HB3 0.36 0.04 -0.17 -0.04 2.02 2.22 3fy6A1 PRO 47 HG2 0.46 0.01 0.03 -0.04 2.03 2.48 3fy6A1 PRO 47 HG3 0.24 0.07 0.05 -0.04 2.03 2.35 3fy6A1 PRO 47 HD2 0.24 0.04 0.18 -0.04 3.68 4.10 3fy6A1 PRO 47 HD3 0.10 0.15 0.23 -0.04 3.65 4.08 3fy6A1 GLU 48 H 0.03 0.58 0.29 -0.55 8.60 8.96 3fy6A1 GLU 48 HA 0.11 0.10 0.79 -0.75 4.29 4.53 3fy6A1 GLU 48 HB2 0.03 0.04 0.13 -0.04 2.09 2.24 3fy6A1 GLU 48 HB3 0.00 -0.08 0.20 -0.04 1.99 2.07 3fy6A1 GLU 48 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 3fy6A1 GLU 48 HG3 0.05 0.09 -0.09 -0.04 2.34 2.36 3fy6A1 TRP 49 H 0.32 0.17 0.14 -0.55 7.97 8.05 3fy6A1 TRP 49 HA 0.03 0.21 0.99 -0.75 4.62 5.10 3fy6A1 TRP 49 HB2 0.04 -0.03 0.06 -0.04 3.23 3.26 3fy6A1 TRP 49 HB3 0.02 0.17 -0.01 -0.04 3.23 3.36 3fy6A1 TRP 49 HD1 0.10 0.13 -0.12 -0.04 7.22 7.29 3fy6A1 TRP 49 HE1 0.20 -0.01 -0.08 -0.04 10.20 10.27 3fy6A1 TRP 49 HE3 -0.01 0.04 -0.07 -0.04 7.59 7.51 3fy6A1 TRP 49 HZ2 0.19 -0.01 -0.06 -0.04 7.44 7.52 3fy6A1 TRP 49 HZ3 -0.05 0.00 -0.14 -0.04 7.13 6.91 3fy6A1 TRP 49 HH2 0.03 0.03 -0.09 -0.04 7.19 7.11 3fy6A1 SER 50 H 0.25 0.29 0.26 -0.55 8.46 8.71 3fy6A1 SER 50 HA 0.09 0.02 0.60 -0.75 4.49 4.45 3fy6A1 SER 50 HB2 0.08 -0.08 0.17 -0.04 3.95 4.08 3fy6A1 SER 50 HB3 0.09 -0.08 0.30 -0.04 3.93 4.19 3fy6A1 GLU 51 H 0.06 0.09 0.18 -0.55 8.60 8.38 3fy6A1 GLU 51 HA 0.06 0.14 0.53 -0.75 4.29 4.27 3fy6A1 GLU 51 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 3fy6A1 GLU 51 HB3 0.03 0.00 0.04 -0.04 1.99 2.01 3fy6A1 GLU 51 HG2 0.04 0.02 0.04 -0.04 2.34 2.39 3fy6A1 GLU 51 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 3fy6A1 GLU 52 H 0.04 0.02 -0.06 -0.55 8.60 8.06 3fy6A1 GLU 52 HA 0.01 0.07 0.66 -0.75 4.29 4.28 3fy6A1 GLU 52 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 3fy6A1 GLU 52 HB3 0.03 -0.02 0.09 -0.04 1.99 2.06 3fy6A1 GLU 52 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 3fy6A1 GLU 52 HG3 0.01 0.06 -0.13 -0.04 2.34 2.24 3fy6A1 THR 53 H -0.02 0.11 0.12 -0.55 8.28 7.94 3fy6A1 THR 53 HA -0.06 0.23 0.41 -0.75 4.39 4.21 3fy6A1 THR 53 HB -0.17 -0.11 0.15 -0.04 4.32 4.14 3fy6A1 THR 53 HG23 -0.08 0.09 0.01 -0.04 1.22 1.20 3fy6A1 LEU 54 H -0.23 0.15 0.13 -0.55 8.37 7.87 3fy6A1 LEU 54 HA -0.07 0.13 0.42 -0.75 4.35 4.07 3fy6A1 LEU 54 HB2 -0.33 0.02 0.10 -0.04 1.64 1.39 3fy6A1 LEU 54 HB3 -0.31 -0.09 0.04 -0.04 1.64 1.24 3fy6A1 LEU 54 HG -0.29 0.07 -0.20 -0.04 1.64 1.17 3fy6A1 LEU 54 HD13 -0.16 0.02 -0.02 -0.04 0.93 0.73 3fy6A1 LEU 54 HD23 -0.92 -0.01 -0.16 -0.04 0.89 -0.24 3fy6A1 GLN 55 H -0.15 -0.02 -0.17 -0.55 8.47 7.57 3fy6A1 GLN 55 HA -0.12 0.15 0.37 -0.75 4.36 4.02 3fy6A1 GLN 55 HB2 -0.09 -0.11 0.06 -0.04 2.15 1.97 3fy6A1 GLN 55 HB3 -0.07 0.12 -0.00 -0.04 2.02 2.03 3fy6A1 GLN 55 HG2 -0.09 0.03 -0.00 -0.04 2.40 2.29 3fy6A1 GLN 55 HG3 -0.12 0.09 -0.05 -0.04 2.39 2.26 3fy6A1 GLN 55 HE21 -0.23 -0.05 0.09 -0.04 6.97 6.74 3fy6A1 GLN 55 HE22 -0.13 0.03 0.07 -0.04 7.69 7.62 3fy6A1 ASP 56 H -0.06 -0.10 -0.32 -0.55 8.40 7.38 3fy6A1 ASP 56 HA -0.03 0.06 0.36 -0.75 4.63 4.28 3fy6A1 ASP 56 HB2 -0.02 0.13 0.08 -0.04 2.71 2.87 3fy6A1 ASP 56 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 3fy6A1 ILE 57 H -0.01 0.32 -0.26 -0.55 8.25 7.75 3fy6A1 ILE 57 HA 0.01 0.02 0.23 -0.75 4.18 3.69 3fy6A1 ILE 57 HB 0.03 -0.02 0.03 -0.04 1.89 1.89 3fy6A1 ILE 57 HG12 0.04 0.17 0.11 -0.04 1.49 1.76 3fy6A1 ILE 57 HG13 0.23 0.01 0.02 -0.04 1.21 1.43 3fy6A1 ILE 57 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 3fy6A1 ILE 57 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 3fy6A1 ASN 59 HA -0.44 0.07 0.37 -0.75 4.76 4.00 3fy6A1 ASN 59 HB2 -0.05 0.14 0.13 -0.04 2.88 3.05 3fy6A1 ASN 59 HB3 -0.04 -0.10 -0.01 -0.04 2.79 2.60 3fy6A1 ASN 59 HD21 0.05 -0.09 -0.04 -0.04 7.03 6.91 3fy6A1 ASN 59 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.64 3fy6A1 ASN 60 H -0.03 0.46 -1.37 -0.55 8.53 7.03 3fy6A1 ASN 60 HA -0.02 0.02 0.54 -0.75 4.76 4.54 3fy6A1 ASN 60 HB2 0.03 0.31 0.19 -0.04 2.88 3.36 3fy6A1 ASN 60 HB3 0.06 -0.10 0.08 -0.04 2.79 2.79 3fy6A1 ASN 60 HD21 0.01 -0.09 -0.05 -0.04 7.03 6.85 3fy6A1 ASN 60 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 3fy6A1 ASP 61 H -0.01 0.29 0.01 -0.55 8.40 8.14 3fy6A1 ASP 61 HA 0.08 0.14 0.78 -0.75 4.63 4.87 3fy6A1 ASP 61 HB2 0.08 0.06 -0.04 -0.04 2.71 2.76 3fy6A1 ASP 61 HB3 0.08 -0.08 0.10 -0.04 2.70 2.76 3fy6A1 SER 62 H -0.15 0.52 -0.55 -0.55 8.46 7.73 3fy6A1 SER 62 HA -0.23 0.15 0.29 -0.75 4.49 3.94 3fy6A1 SER 62 HB2 -0.15 -0.03 0.16 -0.04 3.95 3.88 3fy6A1 SER 62 HB3 -0.03 0.04 0.22 -0.04 3.93 4.12 3fy6A1 VAL 63 H -0.36 0.11 -0.22 -0.55 8.24 7.22 3fy6A1 VAL 63 HA -0.19 0.17 0.85 -0.75 4.13 4.20 3fy6A1 VAL 63 HB -0.16 -0.02 -0.09 -0.04 2.12 1.81 3fy6A1 VAL 63 HG13 -0.13 -0.03 -0.20 -0.04 0.97 0.57 3fy6A1 VAL 63 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.68 3fy6A1 TYR 64 H 0.00 0.18 -0.01 -0.55 8.29 7.91 3fy6A1 TYR 64 HA -0.04 0.23 0.85 -0.75 4.56 4.84 3fy6A1 TYR 64 HB2 0.05 -0.01 0.13 -0.04 3.06 3.19 3fy6A1 TYR 64 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 3fy6A1 TYR 64 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.05 3fy6A1 TYR 64 HE2 -0.00 0.08 -0.07 -0.04 6.85 6.81 3fy6A1 PRO 65 HA -0.23 0.10 0.41 -0.51 4.44 4.21 3fy6A1 PRO 65 HB2 -0.18 0.02 -0.07 -0.04 2.28 2.01 3fy6A1 PRO 65 HB3 -0.18 -0.01 0.01 -0.04 2.02 1.80 3fy6A1 PRO 65 HG2 -0.14 -0.10 -0.05 -0.04 2.03 1.70 3fy6A1 PRO 65 HG3 -0.16 0.10 -0.09 -0.04 2.03 1.84 3fy6A1 PRO 65 HD2 -0.07 0.01 0.12 -0.04 3.68 3.70 3fy6A1 PRO 65 HD3 -0.15 0.51 0.07 -0.04 3.65 4.04 3fy6A1 PRO 66 HA -0.16 0.11 0.50 -0.51 4.44 4.38 3fy6A1 PRO 66 HB2 -0.33 -0.13 0.00 -0.04 2.28 1.78 3fy6A1 PRO 66 HB3 -0.18 0.04 0.11 -0.04 2.02 1.96 3fy6A1 PRO 66 HG2 -2.73 0.04 0.04 -0.04 2.03 -0.67 3fy6A1 PRO 66 HG3 -0.81 0.12 0.08 -0.04 2.03 1.38 3fy6A1 PRO 66 HD2 -0.66 0.04 0.17 -0.04 3.68 3.20 3fy6A1 PRO 66 HD3 -0.60 0.22 0.20 -0.04 3.65 3.43 3fy6A1 GLU 67 H -0.04 0.17 0.18 -0.55 8.60 8.36 3fy6A1 GLU 67 HA -0.07 0.15 0.36 -0.75 4.29 3.98 3fy6A1 GLU 67 HB2 -0.03 0.09 0.13 -0.04 2.09 2.23 3fy6A1 GLU 67 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.08 3fy6A1 GLU 67 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 3fy6A1 GLU 67 HG3 -0.02 -0.03 -0.33 -0.04 2.34 1.92 3fy6A1 ILE 68 H 0.04 0.10 -0.26 -0.55 8.25 7.58 3fy6A1 ILE 68 HA 0.02 0.12 0.47 -0.75 4.18 4.03 3fy6A1 ILE 68 HB 0.10 0.03 0.05 -0.04 1.89 2.03 3fy6A1 ILE 68 HG12 0.11 -0.10 0.08 -0.04 1.49 1.54 3fy6A1 ILE 68 HG13 0.06 0.02 0.06 -0.04 1.21 1.31 3fy6A1 ILE 68 HG23 0.31 0.00 -0.19 -0.04 0.93 1.01 3fy6A1 ILE 68 HD13 0.08 0.02 -0.02 -0.04 0.88 0.92 3fy6A1 THR 69 H -0.02 0.52 -0.57 -0.55 8.28 7.67 3fy6A1 THR 69 HA 0.22 0.03 0.25 -0.75 4.39 4.14 3fy6A1 THR 69 HB -0.11 0.02 -0.01 -0.04 4.32 4.18 3fy6A1 THR 69 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 3fy6A1 GLN 70 H -0.14 0.24 -0.18 -0.55 8.47 7.84 3fy6A1 GLN 70 HA -0.34 0.08 0.35 -0.75 4.36 3.70 3fy6A1 GLN 70 HB2 -0.42 -0.10 0.12 -0.04 2.15 1.71 3fy6A1 GLN 70 HB3 -0.38 0.07 0.09 -0.04 2.02 1.75 3fy6A1 GLN 70 HG2 -1.30 0.05 -0.21 -0.04 2.40 0.90 3fy6A1 GLN 70 HG3 -1.38 0.02 0.03 -0.04 2.39 1.02 3fy6A1 GLN 70 HE21 -0.51 0.11 -0.02 -0.04 6.97 6.51 3fy6A1 GLN 70 HE22 -1.17 0.03 -0.05 -0.04 7.69 6.46 3fy6A1 ASN 71 H -0.05 0.16 -0.28 -0.55 8.53 7.82 3fy6A1 ASN 71 HA 0.10 0.05 0.41 -0.75 4.76 4.57 3fy6A1 ASN 71 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 3fy6A1 ASN 71 HB3 0.06 0.16 0.14 -0.04 2.79 3.11 3fy6A1 ASN 71 HD21 0.10 0.02 -0.00 -0.04 7.03 7.10 3fy6A1 ASN 71 HD22 0.09 0.00 0.03 -0.04 7.74 7.82 3fy6A1 LEU 72 H 0.19 0.48 -0.16 -0.55 8.37 8.33 3fy6A1 LEU 72 HA 0.23 0.01 0.48 -0.75 4.35 4.31 3fy6A1 LEU 72 HB2 0.35 0.18 0.13 -0.04 1.64 2.26 3fy6A1 LEU 72 HB3 0.21 -0.03 -0.00 -0.04 1.64 1.78 3fy6A1 LEU 72 HG 0.27 0.09 -0.12 -0.04 1.64 1.84 3fy6A1 LEU 72 HD13 0.28 -0.00 -0.04 -0.04 0.93 1.13 3fy6A1 LEU 72 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 3fy6A1 PHE 73 H 0.60 0.48 -0.11 -0.55 8.34 8.76 3fy6A1 PHE 73 HA 0.19 0.00 0.41 -0.75 4.62 4.46 3fy6A1 PHE 73 HB2 0.21 0.13 0.16 -0.04 3.15 3.60 3fy6A1 PHE 73 HB3 0.28 0.01 -0.07 -0.04 3.06 3.24 3fy6A1 PHE 73 HD2 0.11 0.11 0.00 -0.04 7.28 7.47 3fy6A1 PHE 73 HE2 0.05 0.00 -0.09 -0.04 7.38 7.30 3fy6A1 PHE 73 HZ -0.02 0.00 -0.09 -0.04 7.32 7.18 3fy6A1 GLN 74 H 0.50 0.50 -0.19 -0.55 8.47 8.73 3fy6A1 GLN 74 HA 0.81 0.02 0.36 -0.75 4.36 4.80 3fy6A1 GLN 74 HB2 0.92 -0.01 0.08 -0.04 2.15 3.09 3fy6A1 GLN 74 HB3 0.45 0.15 0.18 -0.04 2.02 2.76 3fy6A1 GLN 74 HG2 0.43 -0.01 -0.25 -0.04 2.40 2.53 3fy6A1 GLN 74 HG3 0.71 -0.02 0.01 -0.04 2.39 3.05 3fy6A1 GLN 74 HE21 0.25 -0.02 0.00 -0.04 6.97 7.16 3fy6A1 GLN 74 HE22 0.27 0.01 -0.04 -0.04 7.69 7.89 3fy6A1 HIS 75 H 0.40 0.48 -0.24 -0.55 8.41 8.51 3fy6A1 HIS 75 HA 0.16 0.00 0.34 -0.75 4.63 4.38 3fy6A1 HIS 75 HB2 0.14 0.02 0.10 -0.04 3.26 3.47 3fy6A1 HIS 75 HB3 0.14 0.10 0.18 -0.04 3.20 3.58 3fy6A1 HIS 75 HD2 0.06 0.00 -0.09 -0.04 6.97 6.90 3fy6A1 HIS 75 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 3fy6A1 ALA 76 H 0.21 0.59 -0.04 -0.55 8.40 8.62 3fy6A1 ALA 76 HA -0.04 -0.03 0.36 -0.75 4.34 3.87 3fy6A1 ALA 76 HB3 0.04 0.02 0.05 -0.04 1.41 1.49 3fy6A1 TRP 77 H 0.38 0.55 -0.31 -0.55 7.97 8.04 3fy6A1 TRP 77 HA 0.09 0.01 0.35 -0.75 4.62 4.31 3fy6A1 TRP 77 HB2 0.07 0.00 0.02 -0.04 3.23 3.28 3fy6A1 TRP 77 HB3 0.17 0.10 0.14 -0.04 3.23 3.60 3fy6A1 TRP 77 HD1 0.10 -0.06 -0.00 -0.04 7.22 7.21 3fy6A1 TRP 77 HE1 0.18 0.52 0.07 -0.04 10.20 10.93 3fy6A1 TRP 77 HE3 0.17 0.01 0.01 -0.04 7.59 7.74 3fy6A1 TRP 77 HZ2 0.12 0.01 -0.36 -0.04 7.44 7.16 3fy6A1 TRP 77 HZ3 0.01 -0.07 -0.15 -0.04 7.13 6.89 3fy6A1 TRP 77 HH2 0.14 -0.07 -0.33 -0.04 7.19 6.89 3fy6A1 LEU 78 H 0.09 0.66 -0.01 -0.55 8.37 8.57 3fy6A1 LEU 78 HA -0.63 0.04 0.39 -0.75 4.35 3.40 3fy6A1 LEU 78 HB2 -0.01 0.06 0.15 -0.04 1.64 1.79 3fy6A1 LEU 78 HB3 -0.11 -0.06 0.03 -0.04 1.64 1.46 3fy6A1 LEU 78 HG 0.02 0.22 0.09 -0.04 1.64 1.93 3fy6A1 LEU 78 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 3fy6A1 LEU 78 HD23 -0.63 -0.01 -0.00 -0.04 0.89 0.20 3fy6A1 GLU 79 H -0.12 0.64 -0.17 -0.55 8.60 8.40 3fy6A1 GLU 79 HA -0.10 0.03 0.49 -0.75 4.29 3.95 3fy6A1 GLU 79 HB2 -0.15 0.11 0.08 -0.04 2.09 2.10 3fy6A1 GLU 79 HB3 -0.08 -0.09 -0.07 -0.04 1.99 1.70 3fy6A1 GLU 79 HG2 -0.53 0.14 0.02 -0.04 2.34 1.93 3fy6A1 GLU 79 HG3 -0.46 -0.05 -0.06 -0.04 2.34 1.73 3fy6A1 TRP 80 H 0.20 0.65 -0.12 -0.55 7.97 8.15 3fy6A1 TRP 80 HA -0.06 -0.07 0.50 -0.75 4.62 4.24 3fy6A1 TRP 80 HB2 -0.00 -0.10 0.06 -0.04 3.23 3.15 3fy6A1 TRP 80 HB3 0.03 0.17 0.17 -0.04 3.23 3.56 3fy6A1 TRP 80 HD1 -0.01 -0.02 -0.29 -0.04 7.22 6.85 3fy6A1 TRP 80 HE1 -0.02 -0.14 -0.10 -0.04 10.20 9.90 3fy6A1 TRP 80 HE3 0.11 0.16 -0.14 -0.04 7.59 7.68 3fy6A1 TRP 80 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 3fy6A1 TRP 80 HZ3 0.19 0.14 -0.52 -0.04 7.13 6.89 3fy6A1 TRP 80 HH2 -0.04 -0.04 -0.25 -0.04 7.19 6.82 3fy6A1 ARG 81 H 0.04 0.57 -0.22 -0.55 8.46 8.30 3fy6A1 ARG 81 HA -0.51 -0.00 0.32 -0.75 4.34 3.40 3fy6A1 ARG 81 HB2 -0.45 0.14 0.13 -0.04 1.90 1.68 3fy6A1 ARG 81 HB3 -0.39 0.10 0.17 -0.04 1.80 1.65 3fy6A1 ARG 81 HG2 -0.38 -0.08 -0.08 -0.04 1.67 1.09 3fy6A1 ARG 81 HG3 -0.19 -0.01 0.14 -0.04 1.67 1.57 3fy6A1 ARG 81 HD2 -0.78 0.01 0.03 -0.04 3.22 2.45 3fy6A1 ARG 81 HD3 -0.74 -0.06 0.02 -0.04 3.22 2.39 3fy6A1 LYS 82 H -0.22 0.37 -0.20 -0.55 8.42 7.81 3fy6A1 LYS 82 HA -0.23 0.14 0.74 -0.75 4.32 4.22 3fy6A1 LYS 82 HB2 -0.12 -0.05 0.18 -0.04 1.87 1.84 3fy6A1 LYS 82 HB3 -0.16 -0.01 0.08 -0.04 1.79 1.66 3fy6A1 LYS 82 HG2 -0.14 0.21 0.15 -0.04 1.46 1.65 3fy6A1 LYS 82 HG3 -0.10 -0.08 -0.03 -0.04 1.46 1.21 3fy6A1 LYS 82 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.55 3fy6A1 LYS 82 HD3 -0.09 0.04 0.01 -0.04 1.68 1.60 3fy6A1 LYS 82 HE2 -0.06 0.00 -0.06 -0.04 2.99 2.83 3fy6A1 LYS 82 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3fy6A1 GLY 83 H -0.35 0.49 -0.61 -0.55 8.43 7.41 3fy6A1 GLY 83 HA2 -0.30 0.10 0.29 -0.51 4.01 3.60 3fy6A1 GLY 83 HA3 -0.20 0.01 0.33 -0.51 4.01 3.64 3fy6A1 ALA 84 H -0.11 0.48 -0.14 -0.55 8.40 8.08 3fy6A1 ALA 84 HA -0.05 0.08 0.61 -0.75 4.34 4.22 3fy6A1 ALA 84 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.36 3fy6A1 LEU 85 H -0.04 0.27 -0.21 -0.55 8.37 7.85 3fy6A1 LEU 85 HA 0.03 0.12 0.77 -0.75 4.35 4.52 3fy6A1 LEU 85 HB2 0.20 0.02 -0.07 -0.04 1.64 1.74 3fy6A1 LEU 85 HB3 0.12 -0.08 -0.11 -0.04 1.64 1.54 3fy6A1 LEU 85 HG 0.02 -0.03 -0.42 -0.04 1.64 1.16 3fy6A1 LEU 85 HD13 0.05 0.02 -0.11 -0.04 0.93 0.86 3fy6A1 LEU 85 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 3fy6A1 ASP 86 H 0.05 0.05 0.08 -0.55 8.40 8.03 3fy6A1 ASP 86 HA 0.05 0.32 0.75 -0.75 4.63 5.00 3fy6A1 ASP 86 HB2 0.05 -0.06 0.22 -0.04 2.71 2.87 3fy6A1 ASP 86 HB3 0.01 0.15 0.09 -0.04 2.70 2.91 3fy6A1 ASN 87 H 0.14 0.20 0.16 -0.55 8.53 8.49 3fy6A1 ASN 87 HA 0.23 0.18 0.35 -0.75 4.76 4.77 3fy6A1 ASN 87 HB2 0.09 -0.05 0.14 -0.04 2.88 3.02 3fy6A1 ASN 87 HB3 0.07 0.06 0.03 -0.04 2.79 2.91 3fy6A1 ASN 87 HD21 0.14 0.08 0.05 -0.04 7.03 7.26 3fy6A1 ASN 87 HD22 0.08 -0.03 0.05 -0.04 7.74 7.81 3fy6A1 ASP 88 H 0.06 0.07 -0.12 -0.55 8.40 7.87 3fy6A1 ASP 88 HA 0.02 0.17 0.48 -0.75 4.63 4.54 3fy6A1 ASP 88 HB2 0.02 0.02 0.09 -0.04 2.71 2.81 3fy6A1 ASP 88 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 3fy6A1 GLU 89 H 0.06 0.02 -0.26 -0.55 8.60 7.87 3fy6A1 GLU 89 HA 0.02 0.07 0.44 -0.75 4.29 4.07 3fy6A1 GLU 89 HB2 0.07 -0.02 0.13 -0.04 2.09 2.22 3fy6A1 GLU 89 HB3 0.04 0.08 -0.01 -0.04 1.99 2.06 3fy6A1 GLU 89 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 3fy6A1 GLU 89 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 3fy6A1 VAL 90 H 0.10 0.60 -0.18 -0.55 8.24 8.21 3fy6A1 VAL 90 HA 0.03 0.02 0.34 -0.75 4.13 3.76 3fy6A1 VAL 90 HB 0.20 0.05 -0.03 -0.04 2.12 2.29 3fy6A1 VAL 90 HG13 -0.23 0.03 -0.10 -0.04 0.97 0.62 3fy6A1 VAL 90 HG23 -0.09 -0.00 -0.11 -0.04 0.95 0.70 3fy6A1 THR 91 H -0.01 0.33 -0.42 -0.55 8.28 7.64 3fy6A1 THR 91 HA -0.06 0.04 0.40 -0.75 4.39 4.01 3fy6A1 THR 91 HB -0.01 0.12 0.20 -0.04 4.32 4.59 3fy6A1 THR 91 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 3fy6A1 ARG 92 H -0.00 0.52 -0.03 -0.55 8.46 8.39 3fy6A1 ARG 92 HA -0.01 0.03 0.46 -0.75 4.34 4.07 3fy6A1 ARG 92 HB2 0.00 0.07 0.18 -0.04 1.90 2.11 3fy6A1 ARG 92 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 3fy6A1 ARG 92 HG2 0.00 0.06 0.06 -0.04 1.67 1.74 3fy6A1 ARG 92 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 3fy6A1 ARG 92 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3fy6A1 ARG 92 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3fy6A1 GLU 93 H -0.01 0.64 -0.08 -0.55 8.60 8.61 3fy6A1 GLU 93 HA -0.00 0.00 0.40 -0.75 4.29 3.93 3fy6A1 GLU 93 HB2 -0.00 0.09 0.10 -0.04 2.09 2.24 3fy6A1 GLU 93 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3fy6A1 GLU 93 HG2 0.01 0.21 0.08 -0.04 2.34 2.60 3fy6A1 GLU 93 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 3fy6A1 LEU 94 H -0.07 0.57 -0.24 -0.55 8.37 8.09 3fy6A1 LEU 94 HA -0.20 -0.00 0.48 -0.75 4.35 3.87 3fy6A1 LEU 94 HB2 -0.13 0.18 0.13 -0.04 1.64 1.77 3fy6A1 LEU 94 HB3 -0.27 -0.06 -0.02 -0.04 1.64 1.24 3fy6A1 LEU 94 HG -0.14 0.09 0.03 -0.04 1.64 1.58 3fy6A1 LEU 94 HD13 -0.17 -0.00 -0.08 -0.04 0.93 0.64 3fy6A1 LEU 94 HD23 -0.56 -0.02 -0.02 -0.04 0.89 0.26 3fy6A1 GLU 95 H -0.04 0.57 -0.11 -0.55 8.60 8.47 3fy6A1 GLU 95 HA 0.00 -0.02 0.58 -0.75 4.29 4.10 3fy6A1 GLU 95 HB2 -0.00 0.10 0.21 -0.04 2.09 2.35 3fy6A1 GLU 95 HB3 0.01 -0.07 0.08 -0.04 1.99 1.96 3fy6A1 GLU 95 HG2 0.00 -0.05 0.09 -0.04 2.34 2.34 3fy6A1 GLU 95 HG3 -0.02 0.23 0.10 -0.04 2.34 2.60 3fy6A1 LEU 96 H -0.00 0.51 -0.27 -0.55 8.37 8.06 3fy6A1 LEU 96 HA 0.04 0.03 0.54 -0.75 4.35 4.21 3fy6A1 LEU 96 HB2 0.01 0.17 0.12 -0.04 1.64 1.89 3fy6A1 LEU 96 HB3 0.00 -0.07 0.06 -0.04 1.64 1.60 3fy6A1 LEU 96 HG 0.00 0.24 0.01 -0.04 1.64 1.86 3fy6A1 LEU 96 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3fy6A1 LEU 96 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3fy6A1 VAL 97 H 0.02 0.36 -0.26 -0.55 8.24 7.81 3fy6A1 VAL 97 HA 0.28 0.03 0.56 -0.75 4.13 4.25 3fy6A1 VAL 97 HB -0.03 0.18 0.16 -0.04 2.12 2.38 3fy6A1 VAL 97 HG13 0.40 -0.02 -0.07 -0.04 0.97 1.24 3fy6A1 VAL 97 HG23 0.08 0.05 0.01 -0.04 0.95 1.05 3fy6A1 ALA 98 H 0.06 0.53 -0.05 -0.55 8.40 8.39 3fy6A1 ALA 98 HA 0.10 0.01 0.41 -0.75 4.34 4.10 3fy6A1 ALA 98 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 3fy6A1 GLN 99 H 0.10 0.56 -0.20 -0.55 8.47 8.38 3fy6A1 GLN 99 HA 0.10 0.02 0.43 -0.75 4.36 4.16 3fy6A1 GLN 99 HB2 0.07 0.06 0.15 -0.04 2.15 2.38 3fy6A1 GLN 99 HB3 0.10 0.10 0.18 -0.04 2.02 2.36 3fy6A1 GLN 99 HG2 0.10 -0.02 -0.19 -0.04 2.40 2.26 3fy6A1 GLN 99 HG3 0.07 -0.03 0.04 -0.04 2.39 2.43 3fy6A1 GLN 99 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 3fy6A1 GLN 99 HE22 0.04 0.06 -0.00 -0.04 7.69 7.74 3fy6A1 TRP 100 H 0.30 0.47 -0.28 -0.55 7.97 7.91 3fy6A1 TRP 100 HA 0.02 0.01 0.49 -0.75 4.62 4.38 3fy6A1 TRP 100 HB2 0.03 0.08 0.17 -0.04 3.23 3.47 3fy6A1 TRP 100 HB3 0.04 0.14 0.21 -0.04 3.23 3.57 3fy6A1 TRP 100 HD1 0.02 -0.01 0.08 -0.04 7.22 7.26 3fy6A1 TRP 100 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 3fy6A1 TRP 100 HE3 0.05 0.05 0.02 -0.04 7.59 7.66 3fy6A1 TRP 100 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 3fy6A1 TRP 100 HZ3 0.04 -0.06 -0.09 -0.04 7.13 6.98 3fy6A1 TRP 100 HH2 0.02 -0.07 -0.03 -0.04 7.19 7.06 3fy6A1 VAL 101 H 0.13 0.60 -0.03 -0.55 8.24 8.39 3fy6A1 VAL 101 HA -0.29 -0.03 0.46 -0.75 4.13 3.52 3fy6A1 VAL 101 HB -0.00 0.15 0.18 -0.04 2.12 2.40 3fy6A1 VAL 101 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 3fy6A1 VAL 101 HG23 -0.08 0.02 0.04 -0.04 0.95 0.90 3fy6A1 ASN 102 H 0.07 0.59 -0.17 -0.55 8.53 8.47 3fy6A1 ASN 102 HA 0.05 0.01 0.45 -0.75 4.76 4.51 3fy6A1 ASN 102 HB2 0.10 0.12 0.19 -0.04 2.88 3.25 3fy6A1 ASN 102 HB3 0.10 -0.05 0.08 -0.04 2.79 2.87 3fy6A1 ASN 102 HD21 0.24 0.45 0.22 -0.04 7.03 7.90 3fy6A1 ASN 102 HD22 0.17 -0.07 0.02 -0.04 7.74 7.82 3fy6A1 LYS 103 H 0.09 0.49 -0.15 -0.55 8.42 8.29 3fy6A1 LYS 103 HA 0.04 -0.00 0.45 -0.75 4.32 4.06 3fy6A1 LYS 103 HB2 0.20 0.12 0.21 -0.04 1.87 2.35 3fy6A1 LYS 103 HB3 0.12 -0.06 0.02 -0.04 1.79 1.82 3fy6A1 LYS 103 HG2 0.07 -0.05 0.04 -0.04 1.46 1.48 3fy6A1 LYS 103 HG3 0.11 0.15 0.08 -0.04 1.46 1.76 3fy6A1 LYS 103 HD2 0.19 -0.01 0.00 -0.04 1.69 1.83 3fy6A1 LYS 103 HD3 0.10 -0.04 0.00 -0.04 1.68 1.71 3fy6A1 LYS 103 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 3fy6A1 LYS 103 HE3 0.09 0.03 -0.06 -0.04 2.99 3.00 3fy6A1 VAL 104 H -0.07 0.53 -0.13 -0.55 8.24 8.03 3fy6A1 VAL 104 HA -0.04 -0.02 0.44 -0.75 4.13 3.75 3fy6A1 VAL 104 HB -0.20 0.16 0.21 -0.04 2.12 2.25 3fy6A1 VAL 104 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 3fy6A1 VAL 104 HG23 -0.50 0.04 0.05 -0.04 0.95 0.49 3fy6A1 THR 105 H -0.04 0.53 -0.06 -0.55 8.28 8.17 3fy6A1 THR 105 HA 0.00 0.02 0.40 -0.75 4.39 4.06 3fy6A1 THR 105 HB 0.03 0.07 0.19 -0.04 4.32 4.57 3fy6A1 THR 105 HG23 0.10 0.02 -0.07 -0.04 1.22 1.22 3fy6A1 GLU 106 H -0.01 0.53 -0.12 -0.55 8.60 8.46 3fy6A1 GLU 106 HA -0.04 -0.00 0.39 -0.75 4.29 3.88 3fy6A1 GLU 106 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 3fy6A1 GLU 106 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 3fy6A1 GLU 106 HG2 -0.01 0.03 -0.20 -0.04 2.34 2.11 3fy6A1 GLU 106 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.25 3fy6A1 ALA 107 H -0.01 0.39 -0.40 -0.55 8.40 7.84 3fy6A1 ALA 107 HA -0.00 0.05 0.62 -0.75 4.34 4.25 3fy6A1 ALA 107 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 3fy6A1 LYS 108 H -0.03 0.39 -0.37 -0.55 8.42 7.85 3fy6A1 LYS 108 HA -0.04 -0.04 0.41 -0.75 4.32 3.89 3fy6A1 LYS 108 HB2 -0.07 0.06 0.20 -0.04 1.87 2.02 3fy6A1 LYS 108 HB3 -0.13 0.01 0.06 -0.04 1.79 1.69 3fy6A1 LYS 108 HG2 -0.43 0.05 -0.07 -0.04 1.46 0.97 3fy6A1 LYS 108 HG3 -0.15 -0.09 0.08 -0.04 1.46 1.26 3fy6A1 LYS 108 HD2 -1.36 -0.07 0.01 -0.04 1.69 0.23 3fy6A1 LYS 108 HD3 -0.17 -0.02 0.05 -0.04 1.68 1.50 3fy6A1 LYS 108 HE2 -0.24 0.01 -0.00 -0.04 2.99 2.72 3fy6A1 LYS 108 HE3 -0.63 -0.08 -0.03 -0.04 2.99 2.21 3fy6A1 PRO 109 HA 0.05 -0.01 0.46 -0.51 4.44 4.42 3fy6A1 PRO 109 HB2 -0.06 -0.03 0.10 -0.04 2.28 2.25 3fy6A1 PRO 109 HB3 0.06 -0.09 0.13 -0.04 2.02 2.08 3fy6A1 PRO 109 HG2 -0.42 -0.00 0.11 -0.04 2.03 1.68 3fy6A1 PRO 109 HG3 -0.13 0.04 0.14 -0.04 2.03 2.04 3fy6A1 PRO 109 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 3fy6A1 PRO 109 HD3 -0.05 0.17 0.24 -0.04 3.65 3.97 3fy6A1 ASN 110 H 0.11 0.04 0.18 -0.55 8.53 8.31 3fy6A1 ASN 110 HA 0.07 0.27 0.88 -0.75 4.76 5.23 3fy6A1 ASN 110 HB2 0.02 0.26 -0.05 -0.04 2.88 3.07 3fy6A1 ASN 110 HB3 0.04 -0.08 0.07 -0.04 2.79 2.79 3fy6A1 ASN 110 HD21 0.02 -0.03 0.04 -0.04 7.03 7.01 3fy6A1 ASN 110 HD22 0.02 -0.04 0.03 -0.04 7.74 7.72 3fy6A1 SER 111 H 0.27 0.03 0.00 -0.55 8.46 8.21 3fy6A1 SER 111 HA 0.10 0.14 0.62 -0.75 4.49 4.60 3fy6A1 SER 111 HB2 0.10 -0.00 0.15 -0.04 3.95 4.17 3fy6A1 SER 111 HB3 0.20 0.09 0.15 -0.04 3.93 4.33 3fy6A1 ASP 112 H 0.07 0.16 0.17 -0.55 8.40 8.25 3fy6A1 ASP 112 HA 0.05 0.16 0.39 -0.75 4.63 4.47 3fy6A1 ASP 112 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 3fy6A1 ASP 112 HB3 0.03 0.06 0.01 -0.04 2.70 2.75 3fy6A1 PHE 113 H 0.11 0.02 -0.20 -0.55 8.34 7.72 3fy6A1 PHE 113 HA -0.14 0.12 0.43 -0.75 4.62 4.27 3fy6A1 PHE 113 HB2 -0.25 0.00 0.07 -0.04 3.15 2.93 3fy6A1 PHE 113 HB3 -0.46 -0.08 0.05 -0.04 3.06 2.52 3fy6A1 PHE 113 HD2 -1.22 -0.02 -0.08 -0.04 7.28 5.92 3fy6A1 PHE 113 HE2 -1.07 0.01 -0.05 -0.04 7.38 6.23 3fy6A1 PHE 113 HZ -0.44 0.01 -0.04 -0.04 7.32 6.82 3fy6A1 TRP 114 H 0.16 0.01 -0.25 -0.55 7.97 7.34 3fy6A1 TRP 114 HA 0.01 0.07 0.37 -0.75 4.62 4.31 3fy6A1 TRP 114 HB2 0.14 -0.03 -0.06 -0.04 3.23 3.24 3fy6A1 TRP 114 HB3 0.30 0.13 -0.01 -0.04 3.23 3.62 3fy6A1 TRP 114 HD1 0.16 -0.11 0.01 -0.04 7.22 7.24 3fy6A1 TRP 114 HE1 0.11 -0.00 0.01 -0.04 10.20 10.28 3fy6A1 TRP 114 HE3 0.08 0.00 0.03 -0.04 7.59 7.66 3fy6A1 TRP 114 HZ2 0.07 -0.01 -0.01 -0.04 7.44 7.45 3fy6A1 TRP 114 HZ3 -0.43 0.03 -0.03 -0.04 7.13 6.66 3fy6A1 TRP 114 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.10 3fy6A1 ARG 115 H 0.16 0.51 -0.25 -0.55 8.46 8.32 3fy6A1 ARG 115 HA 0.04 0.06 0.32 -0.75 4.34 4.00 3fy6A1 ARG 115 HB2 0.04 -0.00 0.03 -0.04 1.90 1.93 3fy6A1 ARG 115 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.75 3fy6A1 ARG 115 HG2 0.01 0.03 -0.01 -0.04 1.67 1.67 3fy6A1 ARG 115 HG3 0.09 0.03 -0.14 -0.04 1.67 1.60 3fy6A1 ARG 115 HD2 0.04 0.10 -0.05 -0.04 3.22 3.27 3fy6A1 ARG 115 HD3 0.05 -0.14 -0.38 -0.04 3.22 2.71 3fy6A1 LYS 116 H 0.00 0.36 -0.34 -0.55 8.42 7.89 3fy6A1 LYS 116 HA -0.00 0.03 0.43 -0.75 4.32 4.02 3fy6A1 LYS 116 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.90 3fy6A1 LYS 116 HB3 -0.14 0.14 0.09 -0.04 1.79 1.83 3fy6A1 LYS 116 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.35 3fy6A1 LYS 116 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 3fy6A1 LYS 116 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 3fy6A1 LYS 116 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 3fy6A1 LYS 116 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.88 3fy6A1 LYS 116 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3fy6A1 TYR 117 H 0.19 0.29 -0.50 -0.55 8.29 7.72 3fy6A1 TYR 117 HA -0.01 0.10 0.62 -0.75 4.56 4.52 3fy6A1 TYR 117 HB2 -0.16 -0.04 0.03 -0.04 3.06 2.85 3fy6A1 TYR 117 HB3 0.35 0.06 0.12 -0.04 2.98 3.46 3fy6A1 TYR 117 HD2 -0.11 0.01 -0.06 -0.04 7.15 6.95 3fy6A1 TYR 117 HE2 -0.13 -0.03 -0.02 -0.04 6.85 6.63 3fy6A1 PHE 118 H 0.37 0.43 0.02 -0.55 8.34 8.61 3fy6A1 PHE 118 HA -0.11 0.14 0.41 -0.75 4.62 4.30 3fy6A1 PHE 118 HB2 -0.33 0.01 0.03 -0.04 3.15 2.82 3fy6A1 PHE 118 HB3 -0.31 0.02 -0.46 -0.04 3.06 2.28 3fy6A1 PHE 118 HD2 -0.62 0.05 0.00 -0.04 7.28 6.67 3fy6A1 PHE 118 HE2 -0.34 -0.05 0.00 -0.04 7.38 6.95 3fy6A1 PHE 118 HZ -0.34 -0.04 0.03 -0.04 7.32 6.93