============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 6 0.900 26.726 8.472 -15.995 -99.200 -91.000 PHE 11 1.000 18.965 10.820 -24.036 -99.200 -91.000 HIS 15 0.900 21.277 6.163 -29.536 -99.200 -91.000 HIS 25 0.900 26.126 -14.308 -29.004 -99.200 -91.000 PHE 26 1.000 21.525 -11.812 -22.754 -99.200 -91.000 TYR 35 0.840 3.222 -19.952 -12.640 -99.200 -91.000 PHE 43 1.000 9.367 -19.926 5.967 -99.200 -91.000 PHE 44 1.000 17.215 -21.736 0.051 -99.200 -91.000 PHE 50 1.000 18.577 -15.301 -11.039 -99.200 -91.000 HIS 55 0.900 8.780 -17.187 3.059 -99.200 -91.000 TYR 57 0.840 3.352 -11.420 6.203 -99.200 -91.000 PHE 60 1.000 3.443 -9.460 -6.852 -99.200 -91.000 HIS 62 0.900 8.657 -11.362 -3.937 -99.200 -91.000 PHE 72 1.000 14.593 -0.202 -8.151 -99.200 -91.000 PHE 77 1.000 13.067 -2.937 -18.893 -99.200 -91.000 HIS 78 0.900 5.211 -3.793 -14.135 -99.200 -91.000 PHE 90 1.000 8.780 -19.454 -14.359 -99.200 -91.000 PHE 98 1.000 14.937 -19.309 -12.557 -99.200 -91.000 TRP 107 1.040 13.981 -13.101 -12.190 -99.200 -91.000 TRP6 107 1.020 12.403 -14.860 -12.318 -99.200 -91.000 PHE 127 1.000 6.622 -13.602 -16.465 -99.200 -91.000 TYR 130 0.840 11.508 -5.588 -8.816 -99.200 -91.000 TYR 140 0.840 20.950 2.393 -15.066 -99.200 -91.000 PHE 144 1.000 22.933 -3.240 -16.038 -99.200 -91.000 HIS 146 0.900 24.606 -4.116 -26.682 -99.200 -91.000 PHE 151 1.000 17.346 -11.056 -19.592 -99.200 -91.000 HIS 175 0.900 3.167 -0.973 -25.193 -99.200 -91.000 TRP 179 1.040 10.026 -2.857 -26.174 -99.200 -91.000 TRP6 179 1.020 10.510 -1.779 -24.123 -99.200 -91.000 TYR 181 0.840 4.685 -11.015 -26.132 -99.200 -91.000 TYR 184 0.840 11.082 2.819 -17.754 -99.200 -91.000 PHE 207 1.000 16.634 1.691 -17.886 -99.200 -91.000 TYR 208 0.840 9.939 4.028 -22.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8yA1 PRO 27 HA 0.02 -0.11 0.21 -0.51 4.44 4.06 2q8yA1 SER 28 H 0.04 0.20 0.16 -0.55 8.46 8.31 2q8yA1 SER 28 HA -0.00 0.21 0.50 -0.75 4.49 4.45 2q8yA1 SER 28 HB2 0.00 0.02 0.19 -0.04 3.95 4.12 2q8yA1 SER 28 HB3 0.01 0.26 -0.20 -0.04 3.93 3.95 2q8yA1 THR 29 H -0.01 0.27 0.20 -0.55 8.28 8.19 2q8yA1 THR 29 HA 0.02 0.16 0.55 -0.75 4.39 4.36 2q8yA1 THR 29 HB -0.01 -0.10 0.24 -0.04 4.32 4.41 2q8yA1 THR 29 HG23 -0.08 -0.02 0.03 -0.04 1.22 1.10 2q8yA1 ASN 30 H 0.06 0.15 -0.01 -0.55 8.53 8.18 2q8yA1 ASN 30 HA 0.16 0.07 0.43 -0.75 4.76 4.67 2q8yA1 ASN 30 HB2 0.07 0.05 0.14 -0.04 2.88 3.09 2q8yA1 ASN 30 HB3 0.04 0.03 0.04 -0.04 2.79 2.87 2q8yA1 ASN 30 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 2q8yA1 ASN 30 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 2q8yA1 LYS 31 H 0.06 0.06 -0.27 -0.55 8.42 7.71 2q8yA1 LYS 31 HA 0.03 0.08 0.51 -0.75 4.32 4.19 2q8yA1 LYS 31 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 2q8yA1 LYS 31 HB3 0.06 -0.02 0.14 -0.04 1.79 1.92 2q8yA1 LYS 31 HG2 0.03 0.02 -0.00 -0.04 1.46 1.47 2q8yA1 LYS 31 HG3 0.04 0.00 -0.15 -0.04 1.46 1.32 2q8yA1 LYS 31 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 2q8yA1 LYS 31 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2q8yA1 LYS 31 HE2 0.01 -0.03 0.07 -0.04 2.99 3.01 2q8yA1 LYS 31 HE3 0.01 -0.04 0.13 -0.04 2.99 3.05 2q8yA1 HIS 32 H 0.18 0.52 -0.12 -0.55 8.41 8.44 2q8yA1 HIS 32 HA 0.06 0.04 0.50 -0.75 4.63 4.47 2q8yA1 HIS 32 HB2 0.05 -0.00 0.11 -0.04 3.26 3.38 2q8yA1 HIS 32 HB3 0.08 0.17 0.22 -0.04 3.20 3.63 2q8yA1 HIS 32 HD2 0.17 -0.03 -0.10 -0.04 6.97 6.97 2q8yA1 HIS 32 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.74 2q8yA1 LEU 33 H 0.20 0.38 -0.10 -0.55 8.37 8.31 2q8yA1 LEU 33 HA 0.10 0.04 0.40 -0.75 4.35 4.13 2q8yA1 LEU 33 HB2 0.17 0.10 0.19 -0.04 1.64 2.06 2q8yA1 LEU 33 HB3 0.20 -0.03 -0.05 -0.04 1.64 1.72 2q8yA1 LEU 33 HG 0.43 0.13 0.05 -0.04 1.64 2.21 2q8yA1 LEU 33 HD13 0.36 -0.03 -0.05 -0.04 0.93 1.17 2q8yA1 LEU 33 HD23 0.33 0.00 -0.05 -0.04 0.89 1.13 2q8yA1 LYS 34 H 0.03 0.50 -0.11 -0.55 8.42 8.28 2q8yA1 LYS 34 HA -0.15 0.03 0.49 -0.75 4.32 3.94 2q8yA1 LYS 34 HB2 -0.02 0.08 0.22 -0.04 1.87 2.11 2q8yA1 LYS 34 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 2q8yA1 LYS 34 HG2 -0.15 -0.00 0.08 -0.04 1.46 1.35 2q8yA1 LYS 34 HG3 -0.04 0.12 0.12 -0.04 1.46 1.62 2q8yA1 LYS 34 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2q8yA1 LYS 34 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 2q8yA1 LYS 34 HE2 -0.07 0.05 0.02 -0.04 2.99 2.94 2q8yA1 LYS 34 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.85 2q8yA1 ASN 35 H -0.01 0.50 -0.09 -0.55 8.53 8.38 2q8yA1 ASN 35 HA 0.01 0.07 0.48 -0.75 4.76 4.56 2q8yA1 ASN 35 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 2q8yA1 ASN 35 HB3 0.00 -0.04 0.10 -0.04 2.79 2.81 2q8yA1 ASN 35 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2q8yA1 ASN 35 HD22 0.01 0.01 0.07 -0.04 7.74 7.78 2q8yA1 ASN 36 H -0.06 0.38 -0.40 -0.55 8.53 7.91 2q8yA1 ASN 36 HA -0.01 0.11 0.85 -0.75 4.76 4.96 2q8yA1 ASN 36 HB2 -0.34 0.15 0.09 -0.04 2.88 2.73 2q8yA1 ASN 36 HB3 -0.07 -0.14 0.17 -0.04 2.79 2.71 2q8yA1 ASN 36 HD21 -0.07 -0.05 -0.05 -0.04 7.03 6.82 2q8yA1 ASN 36 HD22 -0.60 0.46 0.09 -0.04 7.74 7.65 2q8yA1 PHE 37 H 0.17 0.35 -0.25 -0.55 8.34 8.06 2q8yA1 PHE 37 HA -0.00 0.07 0.35 -0.75 4.62 4.29 2q8yA1 PHE 37 HB2 -0.01 0.23 0.28 -0.04 3.15 3.61 2q8yA1 PHE 37 HB3 -0.02 -0.10 0.17 -0.04 3.06 3.07 2q8yA1 PHE 37 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.23 2q8yA1 PHE 37 HE2 -0.04 0.04 0.02 -0.04 7.38 7.36 2q8yA1 PHE 37 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 2q8yA1 ASN 38 H 0.08 0.13 -0.06 -0.55 8.53 8.14 2q8yA1 ASN 38 HA -0.17 0.14 0.56 -0.75 4.76 4.54 2q8yA1 ASN 38 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 2q8yA1 ASN 38 HB3 -0.03 0.03 0.01 -0.04 2.79 2.77 2q8yA1 ASN 38 HD21 0.10 0.05 0.02 -0.04 7.03 7.15 2q8yA1 ASN 38 HD22 0.07 -0.00 0.05 -0.04 7.74 7.81 2q8yA1 SER 39 H 0.02 0.09 -0.16 -0.55 8.46 7.85 2q8yA1 SER 39 HA 0.01 0.05 0.44 -0.75 4.49 4.24 2q8yA1 SER 39 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 2q8yA1 SER 39 HB3 0.02 0.08 0.14 -0.04 3.93 4.12 2q8yA1 LEU 40 H 0.02 0.74 -0.08 -0.55 8.37 8.50 2q8yA1 LEU 40 HA 0.04 -0.06 0.44 -0.75 4.35 4.02 2q8yA1 LEU 40 HB2 0.05 0.16 0.10 -0.04 1.64 1.91 2q8yA1 LEU 40 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 2q8yA1 LEU 40 HG 0.05 0.02 0.06 -0.04 1.64 1.73 2q8yA1 LEU 40 HD13 0.11 0.01 -0.12 -0.04 0.93 0.89 2q8yA1 LEU 40 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.94 2q8yA1 HIS 41 H 0.00 0.43 -0.09 -0.55 8.41 8.21 2q8yA1 HIS 41 HA -0.11 0.07 0.46 -0.75 4.63 4.29 2q8yA1 HIS 41 HB2 -0.31 0.04 0.16 -0.04 3.26 3.11 2q8yA1 HIS 41 HB3 -0.22 0.03 0.22 -0.04 3.20 3.18 2q8yA1 HIS 41 HD2 -0.19 0.07 0.04 -0.04 6.97 6.85 2q8yA1 HIS 41 HE1 -0.09 -0.03 -0.04 -0.04 7.75 7.55 2q8yA1 ASN 42 H 0.02 0.68 -0.07 -0.55 8.53 8.61 2q8yA1 ASN 42 HA -0.09 0.04 0.48 -0.75 4.76 4.44 2q8yA1 ASN 42 HB2 -0.01 0.03 0.12 -0.04 2.88 2.99 2q8yA1 ASN 42 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 2q8yA1 ASN 42 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 2q8yA1 ASN 42 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 2q8yA1 GLN 43 H -0.04 0.53 -0.11 -0.55 8.47 8.31 2q8yA1 GLN 43 HA -0.05 0.03 0.47 -0.75 4.36 4.05 2q8yA1 GLN 43 HB2 -0.01 0.08 0.19 -0.04 2.15 2.37 2q8yA1 GLN 43 HB3 -0.02 -0.09 0.01 -0.04 2.02 1.88 2q8yA1 GLN 43 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.36 2q8yA1 GLN 43 HG3 -0.00 0.22 0.12 -0.04 2.39 2.68 2q8yA1 GLN 43 HE21 0.05 -0.08 -0.07 -0.04 6.97 6.83 2q8yA1 GLN 43 HE22 0.03 0.09 -0.31 -0.04 7.69 7.46 2q8yA1 MET 44 H -0.09 0.53 -0.13 -0.55 8.47 8.23 2q8yA1 MET 44 HA -0.15 -0.03 0.37 -0.75 4.52 3.95 2q8yA1 MET 44 HB2 -0.15 0.14 0.20 -0.04 2.15 2.30 2q8yA1 MET 44 HB3 -0.04 0.01 -0.01 -0.04 2.03 1.95 2q8yA1 MET 44 HG2 0.05 -0.06 0.05 -0.04 2.63 2.64 2q8yA1 MET 44 HG3 -0.00 -0.01 0.11 -0.04 2.56 2.62 2q8yA1 MET 44 HE3 -0.03 0.05 -0.18 -0.04 2.10 1.90 2q8yA1 ARG 45 H -0.24 0.44 -0.14 -0.55 8.46 7.97 2q8yA1 ARG 45 HA -0.14 0.07 0.35 -0.75 4.34 3.86 2q8yA1 ARG 45 HB2 -0.15 -0.06 0.10 -0.04 1.90 1.76 2q8yA1 ARG 45 HB3 -0.36 0.05 0.11 -0.04 1.80 1.56 2q8yA1 ARG 45 HG2 -0.17 0.21 0.14 -0.04 1.67 1.81 2q8yA1 ARG 45 HG3 -0.11 -0.04 -0.16 -0.04 1.67 1.32 2q8yA1 ARG 45 HD2 -0.08 -0.05 -0.01 -0.04 3.22 3.04 2q8yA1 ARG 45 HD3 -0.28 0.02 -0.05 -0.04 3.22 2.87 2q8yA1 LYS 46 H -0.14 0.26 -0.53 -0.55 8.42 7.45 2q8yA1 LYS 46 HA -0.09 0.07 0.65 -0.75 4.32 4.19 2q8yA1 LYS 46 HB2 -0.09 0.14 0.11 -0.04 1.87 1.99 2q8yA1 LYS 46 HB3 -0.07 -0.10 0.07 -0.04 1.79 1.65 2q8yA1 LYS 46 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.32 2q8yA1 LYS 46 HG3 -0.07 0.00 -0.06 -0.04 1.46 1.30 2q8yA1 LYS 46 HD2 -0.04 -0.08 -0.03 -0.04 1.69 1.50 2q8yA1 LYS 46 HD3 -0.05 0.13 -0.05 -0.04 1.68 1.67 2q8yA1 LYS 46 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2q8yA1 LYS 46 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 2q8yA1 MET 47 H -0.28 0.38 -0.25 -0.55 8.47 7.78 2q8yA1 MET 47 HA -0.16 0.02 0.49 -0.75 4.52 4.11 2q8yA1 MET 47 HB2 -1.09 0.13 0.13 -0.04 2.15 1.28 2q8yA1 MET 47 HB3 -0.46 0.03 0.04 -0.04 2.03 1.60 2q8yA1 MET 47 HG2 -0.15 -0.08 -0.01 -0.04 2.63 2.35 2q8yA1 MET 47 HG3 -0.21 0.25 0.03 -0.04 2.56 2.58 2q8yA1 MET 47 HE3 -0.02 -0.08 -0.21 -0.04 2.10 1.76 2q8yA1 PRO 48 HA -0.03 0.07 0.50 -0.51 4.44 4.46 2q8yA1 PRO 48 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 2q8yA1 PRO 48 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2q8yA1 PRO 48 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.01 2q8yA1 PRO 48 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 2q8yA1 PRO 48 HD2 -0.08 0.02 0.20 -0.04 3.68 3.78 2q8yA1 PRO 48 HD3 -0.06 0.14 0.20 -0.04 3.65 3.89 2q8yA1 VAL 49 H -0.04 0.04 0.12 -0.55 8.24 7.80 2q8yA1 VAL 49 HA -0.01 0.06 0.40 -0.75 4.13 3.83 2q8yA1 VAL 49 HB -0.19 0.10 0.02 -0.04 2.12 2.01 2q8yA1 VAL 49 HG13 -0.03 0.00 0.06 -0.04 0.97 0.96 2q8yA1 VAL 49 HG23 -0.21 -0.02 -0.01 -0.04 0.95 0.66 2q8yA1 SER 50 H -0.20 0.09 0.15 -0.55 8.46 7.95 2q8yA1 SER 50 HA -0.30 0.08 0.60 -0.75 4.49 4.13 2q8yA1 SER 50 HB2 -0.29 -0.04 0.05 -0.04 3.95 3.63 2q8yA1 SER 50 HB3 -0.80 0.04 -0.05 -0.04 3.93 3.08 2q8yA1 HIS 51 H -0.32 0.19 0.13 -0.55 8.41 7.87 2q8yA1 HIS 51 HA -0.19 0.16 0.84 -0.75 4.63 4.69 2q8yA1 HIS 51 HB2 -0.12 -0.02 0.07 -0.04 3.26 3.16 2q8yA1 HIS 51 HB3 -0.07 -0.02 -0.06 -0.04 3.20 3.00 2q8yA1 HIS 51 HD2 -0.05 -0.01 -0.05 -0.04 6.97 6.81 2q8yA1 HIS 51 HE1 -0.02 -0.03 -0.07 -0.04 7.75 7.59 2q8yA1 PHE 52 H 0.13 0.23 0.02 -0.55 8.34 8.16 2q8yA1 PHE 52 HA 0.08 0.16 0.86 -0.75 4.62 4.97 2q8yA1 PHE 52 HB2 0.06 -0.02 0.02 -0.04 3.15 3.18 2q8yA1 PHE 52 HB3 0.12 0.02 -0.13 -0.04 3.06 3.03 2q8yA1 PHE 52 HD2 0.04 -0.01 -0.26 -0.04 7.28 7.01 2q8yA1 PHE 52 HE2 -0.04 0.08 -0.20 -0.04 7.38 7.18 2q8yA1 PHE 52 HZ -0.01 0.16 -0.01 -0.04 7.32 7.42 2q8yA1 LYS 53 H 0.14 0.16 0.03 -0.55 8.42 8.19 2q8yA1 LYS 53 HA 0.08 0.07 0.64 -0.75 4.32 4.35 2q8yA1 LYS 53 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 2q8yA1 LYS 53 HB3 0.09 -0.06 0.14 -0.04 1.79 1.92 2q8yA1 LYS 53 HG2 0.07 0.10 -0.25 -0.04 1.46 1.33 2q8yA1 LYS 53 HG3 0.05 0.00 0.01 -0.04 1.46 1.47 2q8yA1 LYS 53 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2q8yA1 LYS 53 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 2q8yA1 LYS 53 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.94 2q8yA1 LYS 53 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2q8yA1 GLU 54 H 0.07 0.13 0.15 -0.55 8.60 8.40 2q8yA1 GLU 54 HA 0.10 0.24 0.37 -0.75 4.29 4.25 2q8yA1 GLU 54 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 2q8yA1 GLU 54 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 2q8yA1 GLU 54 HG2 0.02 -0.03 -0.47 -0.04 2.34 1.82 2q8yA1 GLU 54 HG3 0.07 0.13 -0.11 -0.04 2.34 2.39 2q8yA1 ALA 55 H 0.10 0.55 0.25 -0.55 8.40 8.76 2q8yA1 ALA 55 HA 0.07 0.02 0.53 -0.75 4.34 4.21 2q8yA1 ALA 55 HB3 0.14 0.03 -0.11 -0.04 1.41 1.43 2q8yA1 LEU 56 H 0.03 0.00 0.15 -0.55 8.37 8.01 2q8yA1 LEU 56 HA 0.01 0.25 0.91 -0.75 4.35 4.76 2q8yA1 LEU 56 HB2 0.02 -0.04 0.09 -0.04 1.64 1.66 2q8yA1 LEU 56 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.58 2q8yA1 LEU 56 HG 0.02 0.07 -0.20 -0.04 1.64 1.49 2q8yA1 LEU 56 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2q8yA1 LEU 56 HD23 0.00 0.02 0.00 -0.04 0.89 0.88 2q8yA1 ASP 57 H 0.01 0.00 0.07 -0.55 8.40 7.93 2q8yA1 ASP 57 HA -0.02 0.15 0.59 -0.75 4.63 4.60 2q8yA1 ASP 57 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 2q8yA1 ASP 57 HB3 -0.00 -0.03 0.24 -0.04 2.70 2.86 2q8yA1 VAL 58 H -0.05 0.53 0.04 -0.55 8.24 8.20 2q8yA1 VAL 58 HA -0.31 0.16 0.80 -0.75 4.13 4.02 2q8yA1 VAL 58 HB -0.42 0.10 -0.10 -0.04 2.12 1.65 2q8yA1 VAL 58 HG13 -0.23 -0.03 -0.50 -0.04 0.97 0.17 2q8yA1 VAL 58 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.59 2q8yA1 PRO 59 HA 0.02 0.01 0.54 -0.51 4.44 4.51 2q8yA1 PRO 59 HB2 0.10 0.08 -0.13 -0.04 2.28 2.28 2q8yA1 PRO 59 HB3 0.01 0.03 -0.11 -0.04 2.02 1.91 2q8yA1 PRO 59 HG2 0.36 0.03 -0.08 -0.04 2.03 2.30 2q8yA1 PRO 59 HG3 0.08 0.07 -0.10 -0.04 2.03 2.03 2q8yA1 PRO 59 HD2 -0.69 0.12 0.11 -0.04 3.68 3.18 2q8yA1 PRO 59 HD3 -0.24 0.14 0.04 -0.04 3.65 3.55 2q8yA1 ASP 60 H 0.09 0.03 0.14 -0.55 8.40 8.11 2q8yA1 ASP 60 HA 0.33 0.29 0.73 -0.75 4.63 5.22 2q8yA1 ASP 60 HB2 0.17 -0.04 0.20 -0.04 2.71 2.99 2q8yA1 ASP 60 HB3 0.11 0.14 0.12 -0.04 2.70 3.04 2q8yA1 TYR 61 H 0.34 0.21 0.11 -0.55 8.29 8.40 2q8yA1 TYR 61 HA -0.49 0.16 0.22 -0.75 4.56 3.70 2q8yA1 TYR 61 HB2 0.09 0.12 0.16 -0.04 3.06 3.40 2q8yA1 TYR 61 HB3 0.01 -0.05 0.15 -0.04 2.98 3.06 2q8yA1 TYR 61 HD2 -0.43 0.01 -0.07 -0.04 7.15 6.62 2q8yA1 TYR 61 HE2 -0.18 0.06 -0.02 -0.04 6.85 6.67 2q8yA1 SER 62 H 0.06 0.08 -0.10 -0.55 8.46 7.95 2q8yA1 SER 62 HA -0.17 0.10 0.45 -0.75 4.49 4.12 2q8yA1 SER 62 HB2 0.02 0.01 0.08 -0.04 3.95 4.03 2q8yA1 SER 62 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 2q8yA1 GLY 63 H -0.02 0.01 -0.30 -0.55 8.43 7.57 2q8yA1 GLY 63 HA2 -0.05 0.08 0.34 -0.51 4.01 3.87 2q8yA1 GLY 63 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.72 2q8yA1 MET 64 H -0.14 0.49 -0.26 -0.55 8.47 8.02 2q8yA1 MET 64 HA -0.07 0.04 0.35 -0.75 4.52 4.09 2q8yA1 MET 64 HB2 -0.32 0.06 -0.06 -0.04 2.15 1.79 2q8yA1 MET 64 HB3 -0.64 0.12 0.07 -0.04 2.03 1.54 2q8yA1 MET 64 HG2 -0.42 -0.01 -0.12 -0.04 2.63 2.04 2q8yA1 MET 64 HG3 -0.19 -0.03 -0.17 -0.04 2.56 2.13 2q8yA1 MET 64 HE3 0.07 0.00 -0.21 -0.04 2.10 1.92 2q8yA1 ARG 65 H -0.41 0.45 -0.19 -0.55 8.46 7.75 2q8yA1 ARG 65 HA -0.24 0.02 0.41 -0.75 4.34 3.78 2q8yA1 ARG 65 HB2 -0.27 0.17 0.15 -0.04 1.90 1.92 2q8yA1 ARG 65 HB3 -0.18 -0.05 0.08 -0.04 1.80 1.61 2q8yA1 ARG 65 HG2 -0.40 -0.04 0.07 -0.04 1.67 1.26 2q8yA1 ARG 65 HG3 -1.01 0.16 0.07 -0.04 1.67 0.85 2q8yA1 ARG 65 HD2 -0.10 -0.14 0.02 -0.04 3.22 2.96 2q8yA1 ARG 65 HD3 -0.20 -0.01 -0.01 -0.04 3.22 2.96 2q8yA1 GLN 66 H -0.12 0.32 -0.67 -0.55 8.47 7.45 2q8yA1 GLN 66 HA -0.05 0.09 0.63 -0.75 4.36 4.27 2q8yA1 GLN 66 HB2 -0.05 0.12 0.08 -0.04 2.15 2.26 2q8yA1 GLN 66 HB3 -0.03 -0.06 0.13 -0.04 2.02 2.02 2q8yA1 GLN 66 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.23 2q8yA1 GLN 66 HG3 -0.08 0.11 -0.08 -0.04 2.39 2.31 2q8yA1 GLN 66 HE21 -0.02 -0.06 -0.09 -0.04 6.97 6.76 2q8yA1 GLN 66 HE22 -0.04 0.00 -0.08 -0.04 7.69 7.54 2q8yA1 SER 67 H -0.07 0.39 -0.45 -0.55 8.46 7.79 2q8yA1 SER 67 HA -0.04 0.05 0.20 -0.75 4.49 3.94 2q8yA1 SER 67 HB2 -0.03 -0.03 -0.17 -0.04 3.95 3.68 2q8yA1 SER 67 HB3 -0.03 -0.01 -0.45 -0.04 3.93 3.40 2q8yA1 GLY 68 H -0.00 0.15 -0.31 -0.55 8.43 7.72 2q8yA1 GLY 68 HA2 0.04 0.10 0.15 -0.51 4.01 3.80 2q8yA1 GLY 68 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 2q8yA1 PHE 69 H 0.18 0.11 0.19 -0.55 8.34 8.27 2q8yA1 PHE 69 HA -0.77 0.02 0.52 -0.75 4.62 3.64 2q8yA1 PHE 69 HB2 -0.13 -0.02 0.20 -0.04 3.15 3.16 2q8yA1 PHE 69 HB3 -0.10 0.04 -0.02 -0.04 3.06 2.94 2q8yA1 PHE 69 HD2 -0.19 -0.01 0.03 -0.04 7.28 7.07 2q8yA1 PHE 69 HE2 -0.03 -0.00 0.01 -0.04 7.38 7.32 2q8yA1 PHE 69 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 2q8yA1 PHE 70 H 0.19 0.19 0.08 -0.55 8.34 8.25 2q8yA1 PHE 70 HA 0.06 0.26 0.72 -0.75 4.62 4.90 2q8yA1 PHE 70 HB2 0.08 0.07 -0.11 -0.04 3.15 3.15 2q8yA1 PHE 70 HB3 0.05 -0.10 0.01 -0.04 3.06 2.98 2q8yA1 PHE 70 HD2 0.04 0.01 -0.03 -0.04 7.28 7.25 2q8yA1 PHE 70 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 2q8yA1 PHE 70 HZ 0.03 -0.04 -0.10 -0.04 7.32 7.17 2q8yA1 ALA 71 H -0.46 0.55 0.38 -0.55 8.40 8.33 2q8yA1 ALA 71 HA -0.41 0.07 0.47 -0.75 4.34 3.71 2q8yA1 ALA 71 HB3 -0.13 0.02 0.06 -0.04 1.41 1.31 2q8yA1 MET 72 H -0.23 0.25 0.17 -0.55 8.47 8.11 2q8yA1 MET 72 HA -0.10 0.37 0.76 -0.75 4.52 4.79 2q8yA1 MET 72 HB2 -0.19 0.06 -0.11 -0.04 2.15 1.86 2q8yA1 MET 72 HB3 -0.05 -0.05 -0.00 -0.04 2.03 1.89 2q8yA1 MET 72 HG2 0.06 -0.14 -0.32 -0.04 2.63 2.19 2q8yA1 MET 72 HG3 0.07 0.14 -0.33 -0.04 2.56 2.40 2q8yA1 MET 72 HE3 0.15 0.02 -0.20 -0.04 2.10 2.03 2q8yA1 SER 73 H 0.12 0.70 0.16 -0.55 8.46 8.90 2q8yA1 SER 73 HA -0.03 0.09 0.76 -0.75 4.49 4.56 2q8yA1 SER 73 HB2 -0.20 -0.00 -0.02 -0.04 3.95 3.69 2q8yA1 SER 73 HB3 -0.30 0.02 0.08 -0.04 3.93 3.70 2q8yA1 GLN 74 H 0.07 0.16 0.12 -0.55 8.47 8.27 2q8yA1 GLN 74 HA 0.13 -0.02 0.35 -0.75 4.36 4.07 2q8yA1 GLN 74 HB2 0.46 0.18 -0.01 -0.04 2.15 2.75 2q8yA1 GLN 74 HB3 0.28 0.06 0.22 -0.04 2.02 2.54 2q8yA1 GLN 74 HG2 0.04 0.02 -0.11 -0.04 2.40 2.31 2q8yA1 GLN 74 HG3 0.16 0.03 -0.10 -0.04 2.39 2.43 2q8yA1 GLN 74 HE21 0.05 -0.02 0.08 -0.04 6.97 7.04 2q8yA1 GLN 74 HE22 0.02 0.02 0.05 -0.04 7.69 7.75 2q8yA1 GLY 75 H 0.13 0.01 -0.27 -0.55 8.43 7.75 2q8yA1 GLY 75 HA2 0.06 -0.05 0.26 -0.51 4.01 3.77 2q8yA1 GLY 75 HA3 0.02 0.15 0.50 -0.51 4.01 4.17 2q8yA1 PHE 76 H 0.46 0.50 -0.49 -0.55 8.34 8.25 2q8yA1 PHE 76 HA 0.08 0.17 0.60 -0.75 4.62 4.72 2q8yA1 PHE 76 HB2 0.46 0.12 0.12 -0.04 3.15 3.80 2q8yA1 PHE 76 HB3 0.07 -0.07 -0.14 -0.04 3.06 2.88 2q8yA1 PHE 76 HD2 0.15 -0.02 -0.17 -0.04 7.28 7.20 2q8yA1 PHE 76 HE2 0.25 0.03 -0.19 -0.04 7.38 7.43 2q8yA1 PHE 76 HZ 0.17 0.09 -0.03 -0.04 7.32 7.51 2q8yA1 GLN 77 H 0.08 0.71 0.31 -0.55 8.47 9.02 2q8yA1 GLN 77 HA -0.03 0.11 0.81 -0.75 4.36 4.49 2q8yA1 GLN 77 HB2 0.14 -0.05 0.17 -0.04 2.15 2.37 2q8yA1 GLN 77 HB3 0.07 0.03 0.22 -0.04 2.02 2.31 2q8yA1 GLN 77 HG2 0.13 0.02 -0.17 -0.04 2.40 2.34 2q8yA1 GLN 77 HG3 0.22 0.03 0.12 -0.04 2.39 2.72 2q8yA1 GLN 77 HE21 0.16 -0.06 -0.01 -0.04 6.97 7.02 2q8yA1 GLN 77 HE22 0.28 0.09 -0.01 -0.04 7.69 8.01 2q8yA1 LEU 78 H -0.17 0.77 0.41 -0.55 8.37 8.84 2q8yA1 LEU 78 HA -0.03 0.42 1.06 -0.75 4.35 5.05 2q8yA1 LEU 78 HB2 -0.08 -0.12 -0.04 -0.04 1.64 1.37 2q8yA1 LEU 78 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.53 2q8yA1 LEU 78 HG 0.08 0.10 -0.28 -0.04 1.64 1.51 2q8yA1 LEU 78 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.77 2q8yA1 LEU 78 HD23 0.12 0.03 -0.19 -0.04 0.89 0.80 2q8yA1 ASN 79 H 0.02 0.50 0.29 -0.55 8.53 8.79 2q8yA1 ASN 79 HA 0.07 0.20 0.23 -0.75 4.76 4.51 2q8yA1 ASN 79 HB2 0.30 0.17 0.14 -0.04 2.88 3.45 2q8yA1 ASN 79 HB3 0.12 0.05 -0.21 -0.04 2.79 2.72 2q8yA1 ASN 79 HD21 -0.07 -0.07 -0.03 -0.04 7.03 6.82 2q8yA1 ASN 79 HD22 0.04 0.09 -0.08 -0.04 7.74 7.75 2q8yA1 ASN 80 H 0.08 0.56 0.02 -0.55 8.53 8.63 2q8yA1 ASN 80 HA 0.02 0.25 0.93 -0.75 4.76 5.20 2q8yA1 ASN 80 HB2 -0.05 0.04 -0.04 -0.04 2.88 2.79 2q8yA1 ASN 80 HB3 -0.02 -0.12 0.15 -0.04 2.79 2.76 2q8yA1 ASN 80 HD21 -0.09 -0.11 0.07 -0.04 7.03 6.85 2q8yA1 ASN 80 HD22 -0.09 0.41 0.22 -0.04 7.74 8.24 2q8yA1 HIS 81 H -0.03 0.09 -0.06 -0.55 8.41 7.86 2q8yA1 HIS 81 HA -0.13 0.24 0.89 -0.75 4.63 4.88 2q8yA1 HIS 81 HB2 -0.26 -0.01 0.06 -0.04 3.26 3.01 2q8yA1 HIS 81 HB3 -0.17 -0.08 -0.44 -0.04 3.20 2.46 2q8yA1 HIS 81 HD2 -0.74 -0.02 0.01 -0.04 6.97 6.18 2q8yA1 HIS 81 HE1 -0.24 0.06 0.04 -0.04 7.75 7.56 2q8yA1 GLY 82 H -0.15 0.06 0.01 -0.55 8.43 7.80 2q8yA1 GLY 82 HA2 -0.32 0.11 0.48 -0.51 4.01 3.77 2q8yA1 GLY 82 HA3 -0.13 0.01 0.29 -0.51 4.01 3.67 2q8yA1 TYR 83 H 0.19 0.13 0.07 -0.55 8.29 8.13 2q8yA1 TYR 83 HA -0.03 0.19 0.67 -0.75 4.56 4.63 2q8yA1 TYR 83 HB2 -0.03 -0.03 0.18 -0.04 3.06 3.14 2q8yA1 TYR 83 HB3 -0.01 0.00 0.20 -0.04 2.98 3.13 2q8yA1 TYR 83 HD2 -0.05 -0.03 0.05 -0.04 7.15 7.07 2q8yA1 TYR 83 HE2 -0.02 -0.00 0.00 -0.04 6.85 6.79 2q8yA1 ASP 84 H -0.00 0.57 -0.59 -0.55 8.40 7.83 2q8yA1 ASP 84 HA 0.02 0.10 0.35 -0.75 4.63 4.35 2q8yA1 ASP 84 HB2 0.26 -0.12 0.11 -0.04 2.71 2.93 2q8yA1 ASP 84 HB3 0.20 0.16 -0.07 -0.04 2.70 2.96 2q8yA1 VAL 85 H -0.48 0.13 0.06 -0.55 8.24 7.40 2q8yA1 VAL 85 HA -0.23 0.25 0.56 -0.75 4.13 3.96 2q8yA1 VAL 85 HB -0.33 0.02 0.08 -0.04 2.12 1.85 2q8yA1 VAL 85 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.69 2q8yA1 VAL 85 HG23 -0.90 -0.02 -0.07 -0.04 0.95 -0.08 2q8yA1 PHE 86 H -0.08 0.09 -0.39 -0.55 8.34 7.41 2q8yA1 PHE 86 HA -0.12 0.15 0.98 -0.75 4.62 4.88 2q8yA1 PHE 86 HB2 -0.60 -0.04 -0.19 -0.04 3.15 2.29 2q8yA1 PHE 86 HB3 -0.28 0.12 -0.18 -0.04 3.06 2.68 2q8yA1 PHE 86 HD2 0.01 0.04 -0.26 -0.04 7.28 7.03 2q8yA1 PHE 86 HE2 0.04 0.06 -0.08 -0.04 7.38 7.36 2q8yA1 PHE 86 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 2q8yA1 ILE 87 H -0.03 0.70 0.28 -0.55 8.25 8.65 2q8yA1 ILE 87 HA -0.06 0.23 0.97 -0.75 4.18 4.57 2q8yA1 ILE 87 HB -0.08 -0.06 0.08 -0.04 1.89 1.79 2q8yA1 ILE 87 HG12 -0.14 0.08 -0.11 -0.04 1.49 1.28 2q8yA1 ILE 87 HG13 -0.10 -0.08 -0.15 -0.04 1.21 0.84 2q8yA1 ILE 87 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 2q8yA1 ILE 87 HD13 -0.22 -0.01 -0.18 -0.04 0.88 0.43 2q8yA1 HIS 88 H 0.04 0.63 0.32 -0.55 8.41 8.86 2q8yA1 HIS 88 HA -0.09 0.13 0.86 -0.75 4.63 4.78 2q8yA1 HIS 88 HB2 -0.06 -0.02 0.11 -0.04 3.26 3.25 2q8yA1 HIS 88 HB3 -0.08 0.05 -0.01 -0.04 3.20 3.12 2q8yA1 HIS 88 HD2 -0.01 0.07 -0.03 -0.04 6.97 6.95 2q8yA1 HIS 88 HE1 0.04 -0.03 -0.14 -0.04 7.75 7.58 2q8yA1 ALA 89 H -0.32 0.82 0.45 -0.55 8.40 8.80 2q8yA1 ALA 89 HA -0.22 0.34 0.94 -0.75 4.34 4.64 2q8yA1 ALA 89 HB3 -1.53 -0.02 -0.06 -0.04 1.41 -0.25 2q8yA1 ARG 90 H 0.03 0.54 0.21 -0.55 8.46 8.70 2q8yA1 ARG 90 HA 0.05 0.34 1.05 -0.75 4.34 5.02 2q8yA1 ARG 90 HB2 -0.03 -0.02 -0.06 -0.04 1.90 1.75 2q8yA1 ARG 90 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 2q8yA1 ARG 90 HG2 -0.03 0.24 -0.27 -0.04 1.67 1.57 2q8yA1 ARG 90 HG3 -0.04 -0.07 -0.07 -0.04 1.67 1.44 2q8yA1 ARG 90 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 2q8yA1 ARG 90 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.03 2q8yA1 ARG 91 H -0.10 0.85 0.36 -0.55 8.46 9.02 2q8yA1 ARG 91 HA -0.22 0.21 1.01 -0.75 4.34 4.58 2q8yA1 ARG 91 HB2 -1.64 -0.02 -0.03 -0.04 1.90 0.17 2q8yA1 ARG 91 HB3 -0.59 0.01 0.14 -0.04 1.80 1.31 2q8yA1 ARG 91 HG2 -0.22 0.16 -0.12 -0.04 1.67 1.45 2q8yA1 ARG 91 HG3 -0.28 -0.02 0.07 -0.04 1.67 1.40 2q8yA1 ARG 91 HD2 -0.16 -0.08 -0.01 -0.04 3.22 2.93 2q8yA1 ARG 91 HD3 -0.63 0.06 -0.06 -0.04 3.22 2.55 2q8yA1 GLU 92 H -0.08 0.13 0.16 -0.55 8.60 8.26 2q8yA1 GLU 92 HA -0.03 -0.05 0.42 -0.75 4.29 3.87 2q8yA1 GLU 92 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.15 2q8yA1 GLU 92 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 2q8yA1 GLU 92 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 2q8yA1 GLU 92 HG3 -0.02 0.26 -0.11 -0.04 2.34 2.44 2q8yA1 SER 93 H -0.02 0.01 0.17 -0.55 8.46 8.07 2q8yA1 SER 93 HA -0.01 0.16 0.60 -0.75 4.49 4.49 2q8yA1 SER 93 HB2 -0.01 -0.10 0.03 -0.04 3.95 3.83 2q8yA1 SER 93 HB3 -0.01 0.16 0.04 -0.04 3.93 4.09 2q8yA1 PRO 94 HA -0.00 -0.05 0.55 -0.51 4.44 4.43 2q8yA1 PRO 94 HB2 -0.02 0.10 0.13 -0.04 2.28 2.45 2q8yA1 PRO 94 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.03 2q8yA1 PRO 94 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 2q8yA1 PRO 94 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2q8yA1 PRO 94 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 2q8yA1 PRO 94 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 2q8yA1 GLN 95 H -0.01 0.06 0.11 -0.55 8.47 8.09 2q8yA1 GLN 95 HA -0.02 0.21 0.31 -0.75 4.36 4.10 2q8yA1 GLY 98 HA2 -0.07 -0.09 0.23 -0.51 4.01 3.57 2q8yA1 GLY 98 HA3 -0.13 -0.21 0.16 -0.51 4.01 3.32 2q8yA1 LYS 99 H -0.06 0.01 0.09 -0.55 8.42 7.92 2q8yA1 LYS 99 HA 0.01 0.10 0.56 -0.75 4.32 4.24 2q8yA1 PHE 100 H 0.15 0.10 0.16 -0.55 8.34 8.20 2q8yA1 PHE 100 HA -0.02 0.08 0.45 -0.75 4.62 4.37 2q8yA1 PHE 100 HB2 -0.02 0.09 0.13 -0.04 3.15 3.31 2q8yA1 PHE 100 HB3 -0.03 -0.02 0.15 -0.04 3.06 3.12 2q8yA1 PHE 100 HD2 0.02 0.13 -0.00 -0.04 7.28 7.39 2q8yA1 PHE 100 HE2 0.07 0.16 -0.03 -0.04 7.38 7.53 2q8yA1 PHE 100 HZ 0.10 0.10 -0.25 -0.04 7.32 7.24 2q8yA1 ALA 101 H -0.35 0.21 0.28 -0.55 8.40 8.00 2q8yA1 ALA 101 HA -0.25 0.23 0.90 -0.75 4.34 4.47 2q8yA1 ALA 101 HB3 -0.13 0.01 0.18 -0.04 1.41 1.43 2q8yA1 GLY 102 H -2.19 0.20 -0.12 -0.55 8.43 5.77 2q8yA1 GLY 102 HA2 -0.64 0.07 0.32 -0.51 4.01 3.26 2q8yA1 GLY 102 HA3 -0.35 -0.02 0.59 -0.51 4.01 3.73 2q8yA1 ASP 103 H -0.39 0.07 -0.27 -0.55 8.40 7.26 2q8yA1 ASP 103 HA -0.23 0.08 0.47 -0.75 4.63 4.20 2q8yA1 ASP 103 HB2 -0.38 0.03 0.08 -0.04 2.71 2.40 2q8yA1 ASP 103 HB3 -1.14 0.07 -0.04 -0.04 2.70 1.55 2q8yA1 LYS 104 H -0.34 0.46 0.46 -0.55 8.42 8.45 2q8yA1 LYS 104 HA -0.13 0.15 0.84 -0.75 4.32 4.42 2q8yA1 LYS 104 HB2 -0.25 0.12 0.06 -0.04 1.87 1.76 2q8yA1 LYS 104 HB3 0.16 -0.05 -0.18 -0.04 1.79 1.67 2q8yA1 LYS 104 HG2 -0.15 0.09 0.04 -0.04 1.46 1.41 2q8yA1 LYS 104 HG3 -0.34 -0.03 -0.24 -0.04 1.46 0.80 2q8yA1 LYS 104 HD2 -0.21 0.02 -0.15 -0.04 1.69 1.30 2q8yA1 LYS 104 HD3 0.23 -0.04 -0.12 -0.04 1.68 1.70 2q8yA1 LYS 104 HE2 0.00 -0.04 -0.16 -0.04 2.99 2.76 2q8yA1 LYS 104 HE3 -0.10 0.00 -0.17 -0.04 2.99 2.68 2q8yA1 PHE 105 H -0.01 0.63 0.41 -0.55 8.34 8.82 2q8yA1 PHE 105 HA 0.08 0.32 1.23 -0.75 4.62 5.50 2q8yA1 PHE 105 HB2 -0.02 -0.09 0.11 -0.04 3.15 3.11 2q8yA1 PHE 105 HB3 -0.03 0.09 0.14 -0.04 3.06 3.22 2q8yA1 PHE 105 HD2 0.18 0.09 -0.05 -0.04 7.28 7.46 2q8yA1 PHE 105 HE2 0.43 0.00 -0.13 -0.04 7.38 7.64 2q8yA1 PHE 105 HZ 0.32 0.00 -0.14 -0.04 7.32 7.47 2q8yA1 HIS 106 H 0.20 0.40 0.21 -0.55 8.41 8.68 2q8yA1 HIS 106 HA 0.09 0.39 0.90 -0.75 4.63 5.26 2q8yA1 HIS 106 HB2 0.12 -0.06 0.01 -0.04 3.26 3.29 2q8yA1 HIS 106 HB3 0.10 -0.06 0.04 -0.04 3.20 3.24 2q8yA1 HIS 106 HD2 0.02 0.20 0.01 -0.04 6.97 7.15 2q8yA1 HIS 106 HE1 0.01 -0.03 -0.17 -0.04 7.75 7.51 2q8yA1 ILE 107 H 0.26 0.42 0.16 -0.55 8.25 8.54 2q8yA1 ILE 107 HA 0.03 0.30 0.71 -0.75 4.18 4.47 2q8yA1 ILE 107 HB -0.11 -0.07 0.00 -0.04 1.89 1.67 2q8yA1 ILE 107 HG12 -0.25 0.05 -0.19 -0.04 1.49 1.05 2q8yA1 ILE 107 HG13 -0.08 -0.06 -0.44 -0.04 1.21 0.58 2q8yA1 ILE 107 HG23 -0.30 -0.01 -0.27 -0.04 0.93 0.31 2q8yA1 ILE 107 HD13 -0.59 0.01 -0.16 -0.04 0.88 0.10 2q8yA1 SER 108 H 0.10 0.82 0.15 -0.55 8.46 8.99 2q8yA1 SER 108 HA 0.13 -0.02 0.92 -0.75 4.49 4.77 2q8yA1 SER 108 HB2 0.06 0.19 -0.00 -0.04 3.95 4.15 2q8yA1 SER 108 HB3 0.06 -0.01 -0.22 -0.04 3.93 3.72 2q8yA1 VAL 109 H 0.13 0.20 0.02 -0.55 8.24 8.04 2q8yA1 VAL 109 HA 0.17 0.19 0.73 -0.75 4.13 4.47 2q8yA1 VAL 109 HB 0.07 0.06 -0.02 -0.04 2.12 2.19 2q8yA1 VAL 109 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.60 2q8yA1 VAL 109 HG23 0.13 0.02 -0.31 -0.04 0.95 0.75 2q8yA1 LEU 110 H 0.08 0.72 -0.05 -0.55 8.37 8.57 2q8yA1 LEU 110 HA 0.03 0.09 0.45 -0.75 4.35 4.17 2q8yA1 LEU 110 HB2 0.04 0.19 -0.02 -0.04 1.64 1.81 2q8yA1 LEU 110 HB3 0.03 -0.12 0.10 -0.04 1.64 1.61 2q8yA1 LEU 110 HG 0.01 -0.22 -0.05 -0.04 1.64 1.34 2q8yA1 LEU 110 HD13 0.02 0.03 0.07 -0.04 0.93 1.00 2q8yA1 LEU 110 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 2q8yA1 ARG 111 H 0.02 0.17 0.24 -0.55 8.46 8.34 2q8yA1 ARG 111 HA 0.00 0.23 0.38 -0.75 4.34 4.20 2q8yA1 ARG 111 HB2 0.01 0.11 0.18 -0.04 1.90 2.15 2q8yA1 ARG 111 HB3 0.00 -0.14 0.16 -0.04 1.80 1.77 2q8yA1 ARG 111 HG2 -0.01 -0.08 -0.20 -0.04 1.67 1.34 2q8yA1 ARG 111 HG3 -0.01 0.15 0.05 -0.04 1.67 1.82 2q8yA1 ARG 111 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 2q8yA1 ARG 111 HD3 -0.00 0.27 0.03 -0.04 3.22 3.48 2q8yA1 ASP 112 H 0.00 0.07 -0.20 -0.55 8.40 7.73 2q8yA1 ASP 112 HA -0.01 0.06 0.34 -0.75 4.63 4.27 2q8yA1 ASP 112 HB2 0.00 0.02 -0.03 -0.04 2.71 2.66 2q8yA1 ASP 112 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2q8yA1 MET 113 H 0.00 0.58 -0.43 -0.55 8.47 8.07 2q8yA1 MET 113 HA -0.01 0.11 0.71 -0.75 4.52 4.57 2q8yA1 MET 113 HB2 0.02 0.13 0.06 -0.04 2.15 2.31 2q8yA1 MET 113 HB3 0.00 -0.06 0.16 -0.04 2.03 2.09 2q8yA1 MET 113 HG2 0.00 0.03 -0.08 -0.04 2.63 2.54 2q8yA1 MET 113 HG3 0.01 -0.07 -0.06 -0.04 2.56 2.40 2q8yA1 MET 113 HE3 0.00 0.05 0.00 -0.04 2.10 2.12 2q8yA1 VAL 114 H -0.06 0.48 -0.24 -0.55 8.24 7.88 2q8yA1 VAL 114 HA 0.01 0.01 0.41 -0.75 4.13 3.80 2q8yA1 VAL 114 HB -0.24 0.07 0.12 -0.04 2.12 2.03 2q8yA1 VAL 114 HG13 -0.54 -0.02 -0.10 -0.04 0.97 0.27 2q8yA1 VAL 114 HG23 -0.05 0.04 0.01 -0.04 0.95 0.92 2q8yA1 PRO 115 HA -0.19 0.03 0.53 -0.51 4.44 4.30 2q8yA1 PRO 115 HB2 0.02 0.07 0.03 -0.04 2.28 2.36 2q8yA1 PRO 115 HB3 0.11 -0.08 0.09 -0.04 2.02 2.11 2q8yA1 PRO 115 HG2 -0.01 0.10 0.07 -0.04 2.03 2.14 2q8yA1 PRO 115 HG3 -0.16 0.01 0.04 -0.04 2.03 1.89 2q8yA1 PRO 115 HD2 -0.08 0.23 -0.01 -0.04 3.68 3.79 2q8yA1 PRO 115 HD3 -0.20 0.16 0.09 -0.04 3.65 3.65 2q8yA1 GLN 116 H -0.00 0.21 -0.24 -0.55 8.47 7.89 2q8yA1 GLN 116 HA 0.05 0.03 0.49 -0.75 4.36 4.18 2q8yA1 GLN 116 HB2 -0.00 0.11 0.07 -0.04 2.15 2.28 2q8yA1 GLN 116 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2q8yA1 GLN 116 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 2q8yA1 GLN 116 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 2q8yA1 GLN 116 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 2q8yA1 GLN 116 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2q8yA1 ALA 117 H 0.02 0.65 -0.06 -0.55 8.40 8.46 2q8yA1 ALA 117 HA -0.09 0.05 0.47 -0.75 4.34 4.02 2q8yA1 ALA 117 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 2q8yA1 PHE 118 H 0.27 0.69 -0.11 -0.55 8.34 8.63 2q8yA1 PHE 118 HA 0.31 0.03 0.29 -0.75 4.62 4.50 2q8yA1 PHE 118 HB2 0.17 0.04 0.05 -0.04 3.15 3.37 2q8yA1 PHE 118 HB3 0.15 0.01 0.13 -0.04 3.06 3.31 2q8yA1 PHE 118 HD2 0.33 -0.05 -0.20 -0.04 7.28 7.32 2q8yA1 PHE 118 HE2 0.48 0.10 -0.33 -0.04 7.38 7.59 2q8yA1 PHE 118 HZ 0.63 0.04 -0.18 -0.04 7.32 7.76 2q8yA1 GLN 119 H 0.20 0.39 -0.23 -0.55 8.47 8.28 2q8yA1 GLN 119 HA -0.00 0.05 0.43 -0.75 4.36 4.09 2q8yA1 GLN 119 HB2 0.18 -0.10 0.17 -0.04 2.15 2.36 2q8yA1 GLN 119 HB3 0.06 0.12 0.18 -0.04 2.02 2.34 2q8yA1 GLN 119 HG2 0.01 0.06 -0.18 -0.04 2.40 2.25 2q8yA1 GLN 119 HG3 0.05 -0.01 0.05 -0.04 2.39 2.44 2q8yA1 GLN 119 HE21 0.06 -0.02 0.02 -0.04 6.97 6.98 2q8yA1 GLN 119 HE22 0.07 0.01 0.03 -0.04 7.69 7.76 2q8yA1 ALA 120 H -0.05 0.51 -0.15 -0.55 8.40 8.16 2q8yA1 ALA 120 HA -0.09 0.02 0.42 -0.75 4.34 3.93 2q8yA1 ALA 120 HB3 -0.13 0.03 0.08 -0.04 1.41 1.34 2q8yA1 LEU 121 H -0.24 0.41 -0.38 -0.55 8.37 7.61 2q8yA1 LEU 121 HA -0.32 0.09 0.64 -0.75 4.35 4.01 2q8yA1 LEU 121 HB2 -0.45 0.10 -0.00 -0.04 1.64 1.25 2q8yA1 LEU 121 HB3 -0.53 -0.10 0.05 -0.04 1.64 1.02 2q8yA1 LEU 121 HG -0.39 0.17 -0.04 -0.04 1.64 1.34 2q8yA1 LEU 121 HD13 -0.77 -0.03 -0.13 -0.04 0.93 -0.04 2q8yA1 LEU 121 HD23 -0.44 0.01 -0.05 -0.04 0.89 0.36 2q8yA1 SER 122 H -0.29 0.38 -0.34 -0.55 8.46 7.68 2q8yA1 SER 122 HA -0.32 -0.01 0.18 -0.75 4.49 3.59 2q8yA1 SER 122 HB2 0.05 -0.04 -0.05 -0.04 3.95 3.87 2q8yA1 SER 122 HB3 -0.56 0.09 0.06 -0.04 3.93 3.48 2q8yA1 GLY 123 H -0.09 0.24 -0.22 -0.55 8.43 7.81 2q8yA1 GLY 123 HA2 0.04 0.20 0.43 -0.51 4.01 4.18 2q8yA1 GLY 123 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 2q8yA1 LEU 124 H -0.15 0.23 -0.25 -0.55 8.37 7.64 2q8yA1 LEU 124 HA 0.02 0.04 0.53 -0.75 4.35 4.19 2q8yA1 LEU 124 HB2 -0.38 0.11 0.11 -0.04 1.64 1.44 2q8yA1 LEU 124 HB3 -0.49 0.00 -0.04 -0.04 1.64 1.07 2q8yA1 LEU 124 HG -0.15 -0.07 -0.05 -0.04 1.64 1.33 2q8yA1 LEU 124 HD13 -0.36 0.01 -0.10 -0.04 0.93 0.44 2q8yA1 LEU 124 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 2q8yA1 LEU 125 H -0.32 0.62 0.00 -0.55 8.37 8.13 2q8yA1 LEU 125 HA -0.37 0.03 0.35 -0.75 4.35 3.61 2q8yA1 LEU 125 HB2 -0.79 0.03 -0.04 -0.04 1.64 0.80 2q8yA1 LEU 125 HB3 -1.92 -0.01 -0.08 -0.04 1.64 -0.42 2q8yA1 LEU 125 HG -0.66 0.05 -0.05 -0.04 1.64 0.94 2q8yA1 LEU 125 HD13 -0.97 -0.02 -0.17 -0.04 0.93 -0.27 2q8yA1 LEU 125 HD23 -0.92 -0.02 -0.09 -0.04 0.89 -0.18 2q8yA1 PHE 126 H 0.02 0.43 -0.33 -0.55 8.34 7.92 2q8yA1 PHE 126 HA -0.32 0.23 0.80 -0.75 4.62 4.58 2q8yA1 PHE 126 HB2 0.02 0.08 -0.04 -0.04 3.15 3.17 2q8yA1 PHE 126 HB3 0.13 -0.09 0.01 -0.04 3.06 3.06 2q8yA1 PHE 126 HD2 0.05 0.17 -0.03 -0.04 7.28 7.43 2q8yA1 PHE 126 HE2 0.22 -0.01 -0.10 -0.04 7.38 7.45 2q8yA1 PHE 126 HZ 0.38 -0.05 -0.13 -0.04 7.32 7.47 2q8yA1 SER 127 H 0.11 0.27 -0.48 -0.55 8.46 7.81 2q8yA1 SER 127 HA 0.19 -0.02 0.49 -0.75 4.49 4.39 2q8yA1 SER 127 HB2 0.15 0.11 0.17 -0.04 3.95 4.34 2q8yA1 SER 127 HB3 0.16 0.15 0.16 -0.04 3.93 4.36 2q8yA1 GLU 128 H 0.18 0.15 0.23 -0.55 8.60 8.60 2q8yA1 GLU 128 HA 0.17 0.19 0.53 -0.75 4.29 4.43 2q8yA1 GLU 128 HB2 0.11 -0.05 0.12 -0.04 2.09 2.23 2q8yA1 GLU 128 HB3 0.10 -0.01 0.09 -0.04 1.99 2.13 2q8yA1 GLU 128 HG2 0.13 0.11 0.09 -0.04 2.34 2.63 2q8yA1 GLU 128 HG3 0.13 -0.01 0.11 -0.04 2.34 2.53 2q8yA1 ASP 129 H 0.19 0.01 -0.37 -0.55 8.40 7.68 2q8yA1 ASP 129 HA 0.14 0.19 0.73 -0.75 4.63 4.94 2q8yA1 ASP 129 HB2 0.33 -0.10 0.07 -0.04 2.71 2.97 2q8yA1 ASP 129 HB3 0.18 0.08 0.14 -0.04 2.70 3.06 2q8yA1 SER 130 H 0.14 0.34 -0.31 -0.55 8.46 8.08 2q8yA1 SER 130 HA -0.45 0.01 0.43 -0.75 4.49 3.74 2q8yA1 SER 130 HB2 -0.21 0.14 0.12 -0.04 3.95 3.96 2q8yA1 SER 130 HB3 0.05 0.24 0.03 -0.04 3.93 4.21 2q8yA1 PRO 131 HA 0.14 0.16 0.56 -0.51 4.44 4.79 2q8yA1 PRO 131 HB2 -0.23 -0.04 0.05 -0.04 2.28 2.02 2q8yA1 PRO 131 HB3 -0.12 -0.00 0.05 -0.04 2.02 1.91 2q8yA1 PRO 131 HG2 -0.34 0.00 -0.06 -0.04 2.03 1.60 2q8yA1 PRO 131 HG3 -0.22 0.02 -0.21 -0.04 2.03 1.58 2q8yA1 PRO 131 HD2 -1.58 0.05 0.17 -0.04 3.68 2.27 2q8yA1 PRO 131 HD3 -0.22 0.20 0.14 -0.04 3.65 3.72 2q8yA1 VAL 132 H -0.29 0.10 -0.40 -0.55 8.24 7.11 2q8yA1 VAL 132 HA 0.20 0.13 0.76 -0.75 4.13 4.46 2q8yA1 VAL 132 HB -0.06 0.05 0.05 -0.04 2.12 2.12 2q8yA1 VAL 132 HG13 0.32 0.02 -0.14 -0.04 0.97 1.13 2q8yA1 VAL 132 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 2q8yA1 ASP 133 H 0.23 0.19 0.19 -0.55 8.40 8.46 2q8yA1 ASP 133 HA 0.20 0.18 0.55 -0.75 4.63 4.81 2q8yA1 ASP 133 HB2 0.10 -0.06 0.08 -0.04 2.71 2.79 2q8yA1 ASP 133 HB3 0.02 0.21 0.03 -0.04 2.70 2.91 2q8yA1 LYS 134 H 0.32 0.14 -0.01 -0.55 8.42 8.32 2q8yA1 LYS 134 HA 0.15 0.39 1.11 -0.75 4.32 5.22 2q8yA1 LYS 134 HB2 0.05 -0.00 -0.10 -0.04 1.87 1.77 2q8yA1 LYS 134 HB3 0.12 -0.08 0.13 -0.04 1.79 1.93 2q8yA1 LYS 134 HG2 -0.09 -0.06 -0.10 -0.04 1.46 1.18 2q8yA1 LYS 134 HG3 -0.03 0.14 0.12 -0.04 1.46 1.65 2q8yA1 LYS 134 HD2 -0.13 0.02 -0.03 -0.04 1.69 1.50 2q8yA1 LYS 134 HD3 -0.27 -0.05 -0.04 -0.04 1.68 1.27 2q8yA1 LYS 134 HE2 -0.61 -0.05 -0.08 -0.04 2.99 2.20 2q8yA1 LYS 134 HE3 -0.24 0.03 -0.07 -0.04 2.99 2.67 2q8yA1 TRP 135 H -0.09 0.71 0.38 -0.55 7.97 8.42 2q8yA1 TRP 135 HA 0.24 0.11 0.73 -0.75 4.62 4.94 2q8yA1 TRP 135 HB2 0.08 0.03 0.20 -0.04 3.23 3.50 2q8yA1 TRP 135 HB3 0.09 -0.04 0.06 -0.04 3.23 3.31 2q8yA1 TRP 135 HD1 0.08 0.01 -0.38 -0.04 7.22 6.89 2q8yA1 TRP 135 HE1 -1.22 0.27 -0.08 -0.04 10.20 9.14 2q8yA1 TRP 135 HE3 0.12 0.02 -0.32 -0.04 7.59 7.36 2q8yA1 TRP 135 HZ2 -2.06 0.04 -0.26 -0.04 7.44 5.12 2q8yA1 TRP 135 HZ3 0.33 -0.05 -0.20 -0.04 7.13 7.17 2q8yA1 TRP 135 HH2 0.11 -0.03 -0.18 -0.04 7.19 7.05 2q8yA1 ALA 136 H 0.41 0.53 0.40 -0.55 8.40 9.19 2q8yA1 ALA 136 HA -0.01 0.27 0.88 -0.75 4.34 4.73 2q8yA1 ALA 136 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.22 2q8yA1 VAL 137 H 0.07 0.60 0.32 -0.55 8.24 8.68 2q8yA1 VAL 137 HA -0.03 0.34 1.05 -0.75 4.13 4.74 2q8yA1 VAL 137 HB 0.17 -0.04 -0.05 -0.04 2.12 2.17 2q8yA1 VAL 137 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.97 2q8yA1 VAL 137 HG23 -0.54 0.05 0.02 -0.04 0.95 0.45 2q8yA1 THR 138 H 0.00 0.66 0.31 -0.55 8.28 8.70 2q8yA1 THR 138 HA 0.12 0.01 0.52 -0.75 4.39 4.28 2q8yA1 THR 138 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 2q8yA1 THR 138 HG23 -0.08 -0.04 -0.31 -0.04 1.22 0.75 2q8yA1 ASP 139 H -0.11 0.76 0.44 -0.55 8.40 8.95 2q8yA1 ASP 139 HA 0.02 0.07 0.80 -0.75 4.63 4.77 2q8yA1 ASP 139 HB2 -0.10 0.05 0.03 -0.04 2.71 2.66 2q8yA1 ASP 139 HB3 -0.11 0.09 0.17 -0.04 2.70 2.80 2q8yA1 MET 140 H 0.21 0.24 0.02 -0.55 8.47 8.39 2q8yA1 MET 140 HA -0.01 0.10 0.22 -0.75 4.52 4.08 2q8yA1 MET 140 HB2 0.09 -0.05 0.05 -0.04 2.15 2.20 2q8yA1 MET 140 HB3 0.00 0.03 0.08 -0.04 2.03 2.10 2q8yA1 MET 140 HG2 -0.02 0.05 0.05 -0.04 2.63 2.67 2q8yA1 MET 140 HG3 -0.13 0.00 0.05 -0.04 2.56 2.45 2q8yA1 MET 140 HE3 -0.03 0.03 0.11 -0.04 2.10 2.16 2q8yA1 GLU 141 H 0.01 0.03 -0.40 -0.55 8.60 7.69 2q8yA1 GLU 141 HA -0.01 0.15 0.62 -0.75 4.29 4.30 2q8yA1 GLU 141 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.03 2q8yA1 GLU 141 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 2q8yA1 GLU 141 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 2q8yA1 GLU 141 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 2q8yA1 LYS 142 H -0.05 0.53 -0.20 -0.55 8.42 8.14 2q8yA1 LYS 142 HA -0.05 0.14 0.70 -0.75 4.32 4.35 2q8yA1 LYS 142 HB2 -0.12 0.18 0.14 -0.04 1.87 2.02 2q8yA1 LYS 142 HB3 -0.11 -0.07 0.11 -0.04 1.79 1.69 2q8yA1 LYS 142 HG2 -0.07 0.01 -0.05 -0.04 1.46 1.31 2q8yA1 LYS 142 HG3 -0.08 -0.09 -0.03 -0.04 1.46 1.22 2q8yA1 LYS 142 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.49 2q8yA1 LYS 142 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.54 2q8yA1 LYS 142 HE2 -0.08 0.08 0.01 -0.04 2.99 2.95 2q8yA1 LYS 142 HE3 -0.06 -0.06 -0.00 -0.04 2.99 2.83 2q8yA1 VAL 143 H -0.05 0.29 -0.29 -0.55 8.24 7.64 2q8yA1 VAL 143 HA -0.06 0.14 0.95 -0.75 4.13 4.41 2q8yA1 VAL 143 HB -0.05 -0.01 -0.05 -0.04 2.12 1.98 2q8yA1 VAL 143 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.63 2q8yA1 VAL 143 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 2q8yA1 VAL 144 H -0.03 0.07 0.10 -0.55 8.24 7.84 2q8yA1 VAL 144 HA -0.01 0.14 0.55 -0.75 4.13 4.06 2q8yA1 VAL 144 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2q8yA1 VAL 144 HG13 -0.01 0.03 0.04 -0.04 0.97 0.99 2q8yA1 VAL 144 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.78 2q8yA1 GLN 145 H -0.01 0.14 0.16 -0.55 8.47 8.22 2q8yA1 GLN 145 HA -0.01 0.17 0.28 -0.75 4.36 4.05 2q8yA1 GLN 145 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.16 2q8yA1 GLN 145 HB3 -0.00 0.02 0.02 -0.04 2.02 2.03 2q8yA1 GLN 145 HG2 -0.00 0.00 0.04 -0.04 2.40 2.40 2q8yA1 GLN 145 HG3 -0.01 0.09 0.07 -0.04 2.39 2.51 2q8yA1 GLN 145 HE21 -0.00 0.00 0.04 -0.04 6.97 6.97 2q8yA1 GLN 145 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 2q8yA1 GLN 146 H -0.00 0.02 -0.29 -0.55 8.47 7.65 2q8yA1 GLN 146 HA 0.00 0.20 0.53 -0.75 4.36 4.34 2q8yA1 GLN 146 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 2q8yA1 GLN 146 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2q8yA1 GLN 146 HG2 0.00 -0.08 -0.04 -0.04 2.40 2.24 2q8yA1 GLN 146 HG3 0.00 0.02 -0.00 -0.04 2.39 2.37 2q8yA1 GLN 146 HE21 0.00 0.04 -0.08 -0.04 6.97 6.89 2q8yA1 GLN 146 HE22 0.00 -0.07 -0.13 -0.04 7.69 7.44 2q8yA1 ALA 147 H -0.01 0.44 -0.46 -0.55 8.40 7.83 2q8yA1 ALA 147 HA 0.00 0.05 0.41 -0.75 4.34 4.05 2q8yA1 ALA 147 HB3 -0.01 0.00 0.04 -0.04 1.41 1.39 2q8yA1 ARG 148 H 0.01 0.13 0.16 -0.55 8.46 8.21 2q8yA1 ARG 148 HA 0.01 0.12 0.41 -0.75 4.34 4.12 2q8yA1 ARG 148 HB2 0.01 0.02 0.14 -0.04 1.90 2.04 2q8yA1 ARG 148 HB3 0.02 -0.05 0.14 -0.04 1.80 1.87 2q8yA1 ARG 148 HG2 -0.01 0.08 -0.27 -0.04 1.67 1.42 2q8yA1 ARG 148 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 2q8yA1 ARG 148 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 2q8yA1 ARG 148 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2q8yA1 VAL 149 H 0.03 0.01 -0.20 -0.55 8.24 7.53 2q8yA1 VAL 149 HA 0.04 0.40 0.48 -0.75 4.13 4.29 2q8yA1 VAL 149 HB 0.22 0.11 0.11 -0.04 2.12 2.51 2q8yA1 VAL 149 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.01 2q8yA1 VAL 149 HG23 0.02 -0.04 -0.10 -0.04 0.95 0.79 2q8yA1 SER 150 H 0.01 0.21 -0.68 -0.55 8.46 7.45 2q8yA1 SER 150 HA -0.01 0.13 0.81 -0.75 4.49 4.67 2q8yA1 SER 150 HB2 -0.02 -0.08 -0.11 -0.04 3.95 3.70 2q8yA1 SER 150 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 2q8yA1 LEU 151 H 0.01 0.50 0.07 -0.55 8.37 8.41 2q8yA1 LEU 151 HA 0.01 -0.01 0.61 -0.75 4.35 4.21 2q8yA1 LEU 151 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 2q8yA1 LEU 151 HB3 0.01 -0.10 0.09 -0.04 1.64 1.60 2q8yA1 LEU 151 HG 0.01 0.10 0.03 -0.04 1.64 1.74 2q8yA1 LEU 151 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2q8yA1 LEU 151 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 2q8yA1 GLY 152 H 0.02 0.39 -0.15 -0.55 8.43 8.14 2q8yA1 GLY 152 HA2 0.06 -0.02 0.38 -0.51 4.01 3.91 2q8yA1 GLY 152 HA3 0.03 0.34 0.29 -0.51 4.01 4.16 2q8yA1 ALA 153 H 0.06 0.08 -0.04 -0.55 8.40 7.96 2q8yA1 ALA 153 HA 0.10 0.01 0.22 -0.75 4.34 3.91 2q8yA1 ALA 153 HB3 -0.31 0.02 -0.05 -0.04 1.41 1.03 2q8yA1 GLN 154 H 0.16 0.10 -0.19 -0.55 8.47 8.00 2q8yA1 GLN 154 HA 0.06 0.23 0.67 -0.75 4.36 4.56 2q8yA1 GLN 154 HB2 0.06 -0.06 -0.01 -0.04 2.15 2.10 2q8yA1 GLN 154 HB3 -0.15 -0.08 0.15 -0.04 2.02 1.89 2q8yA1 GLN 154 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 2q8yA1 GLN 154 HG3 0.03 0.31 -0.27 -0.04 2.39 2.42 2q8yA1 GLN 154 HE21 0.05 0.49 -0.23 -0.04 6.97 7.23 2q8yA1 GLN 154 HE22 0.02 0.48 -0.16 -0.04 7.69 7.98 2q8yA1 PHE 155 H 0.37 0.20 -0.03 -0.55 8.34 8.33 2q8yA1 PHE 155 HA 0.16 0.36 1.04 -0.75 4.62 5.42 2q8yA1 PHE 155 HB2 0.02 -0.17 0.01 -0.04 3.15 2.97 2q8yA1 PHE 155 HB3 0.04 0.08 -0.03 -0.04 3.06 3.11 2q8yA1 PHE 155 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 2q8yA1 PHE 155 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.27 2q8yA1 PHE 155 HZ 0.08 -0.05 -0.22 -0.04 7.32 7.09 2q8yA1 THR 156 H 0.20 0.67 0.30 -0.55 8.28 8.89 2q8yA1 THR 156 HA -0.01 0.32 0.97 -0.75 4.39 4.91 2q8yA1 THR 156 HB -0.23 -0.08 0.06 -0.04 4.32 4.03 2q8yA1 THR 156 HG23 -0.73 -0.00 -0.17 -0.04 1.22 0.27 2q8yA1 LEU 157 H -0.07 0.78 0.28 -0.55 8.37 8.82 2q8yA1 LEU 157 HA 0.16 0.20 1.04 -0.75 4.35 5.00 2q8yA1 LEU 157 HB2 0.28 -0.12 0.14 -0.04 1.64 1.91 2q8yA1 LEU 157 HB3 0.19 0.07 -0.00 -0.04 1.64 1.86 2q8yA1 LEU 157 HG 0.04 -0.04 -0.23 -0.04 1.64 1.37 2q8yA1 LEU 157 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.70 2q8yA1 LEU 157 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.63 2q8yA1 TYR 158 H 0.27 0.67 0.32 -0.55 8.29 9.00 2q8yA1 TYR 158 HA 0.12 0.07 0.84 -0.75 4.56 4.84 2q8yA1 TYR 158 HB2 -0.01 0.06 0.13 -0.04 3.06 3.20 2q8yA1 TYR 158 HB3 -0.25 -0.02 -0.02 -0.04 2.98 2.64 2q8yA1 TYR 158 HD2 -0.11 0.10 -0.24 -0.04 7.15 6.86 2q8yA1 TYR 158 HE2 -0.04 -0.02 -0.18 -0.04 6.85 6.56 2q8yA1 ILE 159 H 0.35 0.55 0.38 -0.55 8.25 8.98 2q8yA1 ILE 159 HA 0.40 0.17 0.88 -0.75 4.18 4.88 2q8yA1 ILE 159 HB 0.14 -0.04 0.02 -0.04 1.89 1.97 2q8yA1 ILE 159 HG12 0.17 0.04 -0.11 -0.04 1.49 1.54 2q8yA1 ILE 159 HG13 0.39 -0.05 -0.17 -0.04 1.21 1.34 2q8yA1 ILE 159 HG23 0.70 -0.00 -0.15 -0.04 0.93 1.44 2q8yA1 ILE 159 HD13 0.48 0.02 -0.28 -0.04 0.88 1.06 2q8yA1 LYS 160 H 0.36 0.30 0.17 -0.55 8.42 8.70 2q8yA1 LYS 160 HA 0.20 0.02 0.82 -0.75 4.32 4.60 2q8yA1 LYS 160 HB2 0.10 0.00 0.06 -0.04 1.87 1.98 2q8yA1 LYS 160 HB3 0.04 0.36 -0.06 -0.04 1.79 2.09 2q8yA1 LYS 160 HG2 0.28 -0.14 -0.04 -0.04 1.46 1.52 2q8yA1 LYS 160 HG3 0.22 -0.08 -0.36 -0.04 1.46 1.20 2q8yA1 LYS 160 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 2q8yA1 LYS 160 HD3 0.06 0.03 -0.01 -0.04 1.68 1.71 2q8yA1 LYS 160 HE2 0.02 0.45 0.06 -0.04 2.99 3.48 2q8yA1 LYS 160 HE3 0.06 -0.25 0.07 -0.04 2.99 2.82 2q8yA1 PRO 161 HA -0.63 -0.11 0.43 -0.51 4.44 3.63 2q8yA1 PRO 161 HB2 -0.37 0.00 -0.51 -0.04 2.28 1.36 2q8yA1 PRO 161 HB3 -0.96 -0.12 -0.29 -0.04 2.02 0.61 2q8yA1 PRO 161 HG2 -0.21 0.02 -0.12 -0.04 2.03 1.69 2q8yA1 PRO 161 HG3 -0.33 0.01 0.04 -0.04 2.03 1.71 2q8yA1 PRO 161 HD2 -0.07 0.16 -0.05 -0.04 3.68 3.68 2q8yA1 PRO 161 HD3 -0.25 -0.07 0.07 -0.04 3.65 3.36 2q8yA1 ASP 162 H -0.40 -0.11 0.24 -0.55 8.40 7.58 2q8yA1 ASP 162 HA -0.31 0.29 0.39 -0.75 4.63 4.24 2q8yA1 ASP 162 HB2 -0.21 0.02 0.11 -0.04 2.71 2.59 2q8yA1 ASP 162 HB3 -1.18 0.09 0.14 -0.04 2.70 1.71 2q8yA1 GLN 163 H -0.17 0.30 0.02 -0.55 8.47 8.08 2q8yA1 GLN 163 HA -0.06 0.14 0.71 -0.75 4.36 4.40 2q8yA1 GLN 163 HB2 -0.11 0.01 0.06 -0.04 2.15 2.06 2q8yA1 GLN 163 HB3 -0.06 -0.10 0.04 -0.04 2.02 1.85 2q8yA1 GLN 163 HG2 -0.02 -0.10 -0.08 -0.04 2.40 2.15 2q8yA1 GLN 163 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.18 2q8yA1 GLN 163 HE21 0.02 0.07 -0.06 -0.04 6.97 6.96 2q8yA1 GLN 163 HE22 0.02 -0.12 -0.13 -0.04 7.69 7.41 2q8yA1 GLU 164 H -0.05 0.11 0.12 -0.55 8.60 8.24 2q8yA1 GLU 164 HA -0.05 0.27 0.29 -0.75 4.29 4.05 2q8yA1 GLU 164 HB2 -0.03 0.09 0.08 -0.04 2.09 2.19 2q8yA1 GLU 164 HB3 -0.03 -0.10 0.11 -0.04 1.99 1.92 2q8yA1 GLU 164 HG2 -0.03 -0.05 -0.20 -0.04 2.34 2.02 2q8yA1 GLU 164 HG3 -0.03 0.07 0.06 -0.04 2.34 2.41 2q8yA1 ASN 165 H -0.06 0.00 -0.27 -0.55 8.53 7.65 2q8yA1 ASN 165 HA -0.05 0.20 0.62 -0.75 4.76 4.77 2q8yA1 ASN 165 HB2 -0.05 0.02 0.11 -0.04 2.88 2.92 2q8yA1 ASN 165 HB3 -0.04 0.02 0.04 -0.04 2.79 2.76 2q8yA1 ASN 165 HD21 -0.08 -0.00 -0.05 -0.04 7.03 6.86 2q8yA1 ASN 165 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 2q8yA1 SER 166 H -0.10 0.59 -0.55 -0.55 8.46 7.86 2q8yA1 SER 166 HA -0.15 0.23 0.26 -0.75 4.49 4.08 2q8yA1 SER 166 HB2 -0.08 0.15 -0.02 -0.04 3.95 3.97 2q8yA1 SER 166 HB3 -0.11 -0.07 0.24 -0.04 3.93 3.95 2q8yA1 GLN 167 H -0.16 0.01 -0.36 -0.55 8.47 7.40 2q8yA1 GLN 167 HA -0.18 0.14 0.88 -0.75 4.36 4.45 2q8yA1 GLN 167 HB2 -0.29 -0.08 -0.09 -0.04 2.15 1.65 2q8yA1 GLN 167 HB3 -0.78 0.10 -0.00 -0.04 2.02 1.29 2q8yA1 GLN 167 HG2 -0.31 0.01 -0.08 -0.04 2.40 1.98 2q8yA1 GLN 167 HG3 -0.19 0.10 -0.30 -0.04 2.39 1.96 2q8yA1 GLN 167 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2q8yA1 GLN 167 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 2q8yA1 TYR 168 H 0.15 0.17 0.13 -0.55 8.29 8.19 2q8yA1 TYR 168 HA 0.06 -0.04 0.82 -0.75 4.56 4.64 2q8yA1 TYR 168 HB2 0.28 -0.00 0.07 -0.04 3.06 3.37 2q8yA1 TYR 168 HB3 0.32 0.10 -0.04 -0.04 2.98 3.32 2q8yA1 TYR 168 HD2 0.35 -0.01 0.00 -0.04 7.15 7.46 2q8yA1 TYR 168 HE2 0.30 0.03 -0.22 -0.04 6.85 6.91 2q8yA1 SER 169 H 0.24 0.11 0.17 -0.55 8.46 8.43 2q8yA1 SER 169 HA 0.19 0.23 0.84 -0.75 4.49 4.99 2q8yA1 SER 169 HB2 0.13 0.01 0.13 -0.04 3.95 4.18 2q8yA1 SER 169 HB3 0.10 0.10 0.07 -0.04 3.93 4.16 2q8yA1 ALA 170 H 0.15 0.22 0.12 -0.55 8.40 8.34 2q8yA1 ALA 170 HA 0.13 0.12 0.51 -0.75 4.34 4.34 2q8yA1 ALA 170 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 2q8yA1 SER 171 H 0.13 0.07 -0.11 -0.55 8.46 8.00 2q8yA1 SER 171 HA 0.12 0.17 0.39 -0.75 4.49 4.42 2q8yA1 SER 171 HB2 0.14 -0.09 0.05 -0.04 3.95 4.02 2q8yA1 SER 171 HB3 0.12 0.10 -0.02 -0.04 3.93 4.09 2q8yA1 PHE 172 H 0.32 -0.01 -0.28 -0.55 8.34 7.82 2q8yA1 PHE 172 HA 0.13 0.14 0.49 -0.75 4.62 4.62 2q8yA1 PHE 172 HB2 0.14 0.02 0.12 -0.04 3.15 3.39 2q8yA1 PHE 172 HB3 0.20 -0.08 0.17 -0.04 3.06 3.31 2q8yA1 PHE 172 HD2 0.27 -0.02 -0.04 -0.04 7.28 7.45 2q8yA1 PHE 172 HE2 0.34 0.07 0.01 -0.04 7.38 7.75 2q8yA1 PHE 172 HZ 0.25 -0.01 0.07 -0.04 7.32 7.59 2q8yA1 LEU 173 H 0.29 0.49 -0.07 -0.55 8.37 8.53 2q8yA1 LEU 173 HA -0.02 0.02 0.43 -0.75 4.35 4.02 2q8yA1 LEU 173 HB2 0.09 0.06 0.12 -0.04 1.64 1.86 2q8yA1 LEU 173 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.57 2q8yA1 LEU 173 HG 0.30 0.02 -0.03 -0.04 1.64 1.89 2q8yA1 LEU 173 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 2q8yA1 LEU 173 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.52 2q8yA1 HIS 174 H 0.14 0.57 -0.17 -0.55 8.41 8.40 2q8yA1 HIS 174 HA -0.05 0.06 0.45 -0.75 4.63 4.34 2q8yA1 HIS 174 HB2 -0.03 -0.01 0.14 -0.04 3.26 3.32 2q8yA1 HIS 174 HB3 -0.00 0.08 0.18 -0.04 3.20 3.41 2q8yA1 HIS 174 HD2 -0.04 -0.06 -0.07 -0.04 6.97 6.77 2q8yA1 HIS 174 HE1 -0.06 -0.01 -0.12 -0.04 7.75 7.51 2q8yA1 LYS 175 H 0.01 0.51 -0.08 -0.55 8.42 8.30 2q8yA1 LYS 175 HA -0.11 -0.01 0.43 -0.75 4.32 3.88 2q8yA1 LYS 175 HB2 0.03 0.07 0.17 -0.04 1.87 2.09 2q8yA1 LYS 175 HB3 -0.11 0.05 0.19 -0.04 1.79 1.88 2q8yA1 LYS 175 HG2 0.18 -0.03 -0.10 -0.04 1.46 1.46 2q8yA1 LYS 175 HG3 0.09 -0.04 0.04 -0.04 1.46 1.51 2q8yA1 LYS 175 HD2 0.11 -0.08 -0.01 -0.04 1.69 1.67 2q8yA1 LYS 175 HD3 0.11 0.00 -0.04 -0.04 1.68 1.70 2q8yA1 LYS 175 HE2 0.19 0.48 0.05 -0.04 2.99 3.67 2q8yA1 LYS 175 HE3 0.02 -0.10 0.02 -0.04 2.99 2.88 2q8yA1 THR 176 H -0.27 0.67 -0.14 -0.55 8.28 8.00 2q8yA1 THR 176 HA -0.11 -0.01 0.42 -0.75 4.39 3.93 2q8yA1 THR 176 HB -0.15 0.09 0.14 -0.04 4.32 4.36 2q8yA1 THR 176 HG23 0.27 -0.03 -0.13 -0.04 1.22 1.30 2q8yA1 ARG 177 H -0.10 0.63 -0.08 -0.55 8.46 8.35 2q8yA1 ARG 177 HA -0.10 -0.02 0.48 -0.75 4.34 3.95 2q8yA1 ARG 177 HB2 -0.06 0.00 0.12 -0.04 1.90 1.92 2q8yA1 ARG 177 HB3 -0.07 0.08 0.18 -0.04 1.80 1.95 2q8yA1 ARG 177 HG2 -0.02 -0.07 -0.21 -0.04 1.67 1.33 2q8yA1 ARG 177 HG3 0.03 0.04 0.10 -0.04 1.67 1.81 2q8yA1 ARG 177 HD2 -0.02 0.09 0.04 -0.04 3.22 3.29 2q8yA1 ARG 177 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2q8yA1 GLN 178 H -0.16 0.70 -0.03 -0.55 8.47 8.44 2q8yA1 GLN 178 HA -0.08 0.01 0.48 -0.75 4.36 4.01 2q8yA1 GLN 178 HB2 -0.05 0.14 0.18 -0.04 2.15 2.38 2q8yA1 GLN 178 HB3 0.04 -0.07 0.04 -0.04 2.02 1.98 2q8yA1 GLN 178 HG2 -0.40 0.07 0.08 -0.04 2.40 2.11 2q8yA1 GLN 178 HG3 -0.88 -0.00 -0.01 -0.04 2.39 1.46 2q8yA1 GLN 178 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2q8yA1 GLN 178 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.66 2q8yA1 PHE 179 H 0.09 0.59 -0.23 -0.55 8.34 8.24 2q8yA1 PHE 179 HA -0.63 -0.01 0.40 -0.75 4.62 3.63 2q8yA1 PHE 179 HB2 -0.43 0.11 0.12 -0.04 3.15 2.90 2q8yA1 PHE 179 HB3 -0.31 0.12 0.19 -0.04 3.06 3.02 2q8yA1 PHE 179 HD2 -1.08 0.01 -0.08 -0.04 7.28 6.09 2q8yA1 PHE 179 HE2 -0.40 0.03 -0.08 -0.04 7.38 6.89 2q8yA1 PHE 179 HZ -0.42 0.05 -0.35 -0.04 7.32 6.56 2q8yA1 ILE 180 H -0.24 0.60 -0.03 -0.55 8.25 8.02 2q8yA1 ILE 180 HA -0.64 -0.01 0.45 -0.75 4.18 3.22 2q8yA1 ILE 180 HB -0.91 -0.09 0.07 -0.04 1.89 0.92 2q8yA1 ILE 180 HG12 -0.38 0.20 0.24 -0.04 1.49 1.51 2q8yA1 ILE 180 HG13 -0.49 0.06 0.01 -0.04 1.21 0.75 2q8yA1 ILE 180 HG23 -0.86 0.03 0.01 -0.04 0.93 0.06 2q8yA1 ILE 180 HD13 -0.90 -0.02 -0.02 -0.04 0.88 -0.09 2q8yA1 GLU 181 H -0.27 0.59 -0.20 -0.55 8.60 8.17 2q8yA1 GLU 181 HA -0.24 -0.02 0.59 -0.75 4.29 3.86 2q8yA1 GLU 181 HB2 -0.11 0.14 0.18 -0.04 2.09 2.26 2q8yA1 GLU 181 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 2q8yA1 GLU 181 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 2q8yA1 GLU 181 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 2q8yA1 CYS 182 H -0.27 0.54 -0.18 -0.55 8.50 8.03 2q8yA1 CYS 182 HA -0.17 0.01 0.60 -0.75 4.58 4.27 2q8yA1 CYS 182 HB2 -0.46 0.22 0.22 -0.04 2.97 2.92 2q8yA1 CYS 182 HB3 -0.28 -0.09 0.00 -0.04 2.97 2.56 2q8yA1 LEU 183 H -0.58 0.47 -0.12 -0.55 8.37 7.60 2q8yA1 LEU 183 HA -0.48 0.02 0.47 -0.75 4.35 3.61 2q8yA1 LEU 183 HB2 -0.57 0.14 0.16 -0.04 1.64 1.33 2q8yA1 LEU 183 HB3 -0.56 -0.07 -0.02 -0.04 1.64 0.95 2q8yA1 LEU 183 HG -1.14 0.28 0.03 -0.04 1.64 0.77 2q8yA1 LEU 183 HD13 -0.60 -0.02 -0.08 -0.04 0.93 0.19 2q8yA1 LEU 183 HD23 -0.80 -0.02 -0.05 -0.04 0.89 -0.02 2q8yA1 GLU 184 H -0.37 0.67 -0.01 -0.55 8.60 8.34 2q8yA1 GLU 184 HA -0.11 -0.07 0.50 -0.75 4.29 3.85 2q8yA1 GLU 184 HB2 -0.19 0.18 0.27 -0.04 2.09 2.30 2q8yA1 GLU 184 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 2q8yA1 GLU 184 HG2 -0.39 0.04 0.14 -0.04 2.34 2.10 2q8yA1 GLU 184 HG3 -0.33 0.09 0.11 -0.04 2.34 2.17 2q8yA1 SER 185 H -0.17 0.53 -0.23 -0.55 8.46 8.05 2q8yA1 SER 185 HA -0.05 -0.01 0.36 -0.75 4.49 4.04 2q8yA1 SER 185 HB2 -0.11 0.10 0.18 -0.04 3.95 4.08 2q8yA1 SER 185 HB3 -0.06 -0.07 0.05 -0.04 3.93 3.81 2q8yA1 ARG 186 H -0.21 0.56 -0.13 -0.55 8.46 8.13 2q8yA1 ARG 186 HA -0.13 0.01 0.43 -0.75 4.34 3.90 2q8yA1 ARG 186 HB2 -0.20 0.05 0.13 -0.04 1.90 1.84 2q8yA1 ARG 186 HB3 -0.28 0.05 0.10 -0.04 1.80 1.63 2q8yA1 ARG 186 HG2 -0.20 0.20 -0.05 -0.04 1.67 1.58 2q8yA1 ARG 186 HG3 -0.18 -0.08 -0.19 -0.04 1.67 1.17 2q8yA1 ARG 186 HD2 -0.10 0.01 0.05 -0.04 3.22 3.14 2q8yA1 ARG 186 HD3 -0.10 -0.06 0.07 -0.04 3.22 3.09 2q8yA1 LEU 187 H -0.33 0.54 -0.14 -0.55 8.37 7.89 2q8yA1 LEU 187 HA -0.32 0.00 0.42 -0.75 4.35 3.70 2q8yA1 LEU 187 HB2 -0.93 0.11 0.14 -0.04 1.64 0.92 2q8yA1 LEU 187 HB3 -1.31 -0.03 -0.05 -0.04 1.64 0.21 2q8yA1 LEU 187 HG -0.52 0.13 0.02 -0.04 1.64 1.24 2q8yA1 LEU 187 HD13 -0.74 -0.02 -0.14 -0.04 0.93 -0.01 2q8yA1 LEU 187 HD23 -0.40 -0.01 -0.05 -0.04 0.89 0.39 2q8yA1 SER 188 H -0.08 0.60 -0.06 -0.55 8.46 8.37 2q8yA1 SER 188 HA 0.16 0.04 0.45 -0.75 4.49 4.38 2q8yA1 SER 188 HB2 0.17 0.03 0.14 -0.04 3.95 4.25 2q8yA1 SER 188 HB3 0.02 0.08 0.16 -0.04 3.93 4.15 2q8yA1 GLU 189 H -0.05 0.65 -0.10 -0.55 8.60 8.55 2q8yA1 GLU 189 HA -0.02 0.01 0.45 -0.75 4.29 3.98 2q8yA1 GLU 189 HB2 -0.06 0.10 0.16 -0.04 2.09 2.25 2q8yA1 GLU 189 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.88 2q8yA1 GLU 189 HG2 -0.03 0.08 0.10 -0.04 2.34 2.45 2q8yA1 GLU 189 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 2q8yA1 ASN 190 H -0.08 0.45 -0.26 -0.55 8.53 8.10 2q8yA1 ASN 190 HA -0.04 0.07 0.70 -0.75 4.76 4.74 2q8yA1 ASN 190 HB2 -0.11 0.11 0.16 -0.04 2.88 3.01 2q8yA1 ASN 190 HB3 -0.06 -0.10 0.09 -0.04 2.79 2.67 2q8yA1 ASN 190 HD21 -0.05 -0.04 0.03 -0.04 7.03 6.93 2q8yA1 ASN 190 HD22 -0.05 -0.05 0.04 -0.04 7.74 7.64 2q8yA1 GLY 191 H -0.01 0.39 -0.52 -0.55 8.43 7.74 2q8yA1 GLY 191 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 2q8yA1 GLY 191 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 2q8yA1 VAL 192 H -0.02 0.49 -0.13 -0.55 8.24 8.03 2q8yA1 VAL 192 HA 0.01 -0.02 0.49 -0.75 4.13 3.86 2q8yA1 VAL 192 HB -0.19 -0.01 0.00 -0.04 2.12 1.87 2q8yA1 VAL 192 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 2q8yA1 VAL 192 HG23 -0.11 -0.00 -0.05 -0.04 0.95 0.75 2q8yA1 ILE 193 H 0.05 0.05 0.20 -0.55 8.25 8.01 2q8yA1 ILE 193 HA 0.07 0.10 0.60 -0.75 4.18 4.20 2q8yA1 ILE 193 HB 0.04 -0.13 0.16 -0.04 1.89 1.93 2q8yA1 ILE 193 HG12 0.02 0.03 0.05 -0.04 1.49 1.55 2q8yA1 ILE 193 HG13 0.03 0.12 0.10 -0.04 1.21 1.42 2q8yA1 ILE 193 HG23 0.02 0.06 0.02 -0.04 0.93 0.99 2q8yA1 ILE 193 HD13 0.02 -0.02 0.05 -0.04 0.88 0.88 2q8yA1 SER 194 H -0.00 0.11 0.17 -0.55 8.46 8.18 2q8yA1 SER 194 HA 0.10 0.11 0.45 -0.75 4.49 4.39 2q8yA1 SER 194 HB2 -0.13 0.16 0.15 -0.04 3.95 4.09 2q8yA1 SER 194 HB3 -0.31 0.03 0.16 -0.04 3.93 3.77 2q8yA1 GLY 195 H 0.06 0.32 -0.21 -0.55 8.43 8.05 2q8yA1 GLY 195 HA2 0.03 0.12 0.49 -0.51 4.01 4.15 2q8yA1 GLY 195 HA3 0.05 0.08 -0.07 -0.51 4.01 3.56 2q8yA1 GLN 196 H 0.03 0.69 0.14 -0.55 8.47 8.79 2q8yA1 GLN 196 HA 0.02 0.15 0.76 -0.75 4.36 4.54 2q8yA1 GLN 196 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.08 2q8yA1 GLN 196 HB3 0.02 -0.06 -0.09 -0.04 2.02 1.85 2q8yA1 GLN 196 HG2 0.03 0.13 -0.26 -0.04 2.40 2.26 2q8yA1 GLN 196 HG3 0.02 -0.00 -0.05 -0.04 2.39 2.33 2q8yA1 GLN 196 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 2q8yA1 GLN 196 HE22 0.02 0.03 -0.10 -0.04 7.69 7.60 2q8yA1 CYS 197 H 0.03 0.22 0.01 -0.55 8.50 8.22 2q8yA1 CYS 197 HA 0.06 -0.03 0.31 -0.75 4.58 4.16 2q8yA1 CYS 197 HB2 0.02 0.06 -0.03 -0.04 2.97 2.98 2q8yA1 CYS 197 HB3 0.12 -0.03 -0.01 -0.04 2.97 3.01 2q8yA1 PRO 198 HA 0.02 0.09 0.46 -0.51 4.44 4.49 2q8yA1 PRO 198 HB2 -0.00 -0.10 -0.03 -0.04 2.28 2.11 2q8yA1 PRO 198 HB3 -0.06 0.08 0.04 -0.04 2.02 2.05 2q8yA1 PRO 198 HG2 0.07 -0.03 -0.03 -0.04 2.03 2.00 2q8yA1 PRO 198 HG3 -0.22 0.06 -0.03 -0.04 2.03 1.80 2q8yA1 PRO 198 HD2 0.08 0.08 0.10 -0.04 3.68 3.90 2q8yA1 PRO 198 HD3 -0.01 0.11 0.10 -0.04 3.65 3.80 2q8yA1 GLU 199 H 0.03 0.14 0.16 -0.55 8.60 8.38 2q8yA1 GLU 199 HA 0.04 0.12 0.40 -0.75 4.29 4.09 2q8yA1 GLU 199 HB2 0.02 0.18 0.14 -0.04 2.09 2.39 2q8yA1 GLU 199 HB3 0.02 -0.11 0.14 -0.04 1.99 2.00 2q8yA1 GLU 199 HG2 0.02 -0.02 0.13 -0.04 2.34 2.43 2q8yA1 GLU 199 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2q8yA1 SER 200 H 0.03 0.03 -0.41 -0.55 8.46 7.56 2q8yA1 SER 200 HA 0.02 -0.09 0.25 -0.75 4.49 3.92 2q8yA1 SER 200 HB2 0.04 0.11 -0.02 -0.04 3.95 4.04 2q8yA1 SER 200 HB3 0.03 0.17 -0.15 -0.04 3.93 3.94 2q8yA1 ASP 201 H 0.08 0.41 -0.47 -0.55 8.40 7.87 2q8yA1 ASP 201 HA 0.07 0.21 0.55 -0.75 4.63 4.70 2q8yA1 ASP 201 HB2 0.17 0.09 -0.06 -0.04 2.71 2.87 2q8yA1 ASP 201 HB3 0.24 -0.03 -0.05 -0.04 2.70 2.82 2q8yA1 VAL 202 H 0.10 0.62 0.39 -0.55 8.24 8.80 2q8yA1 VAL 202 HA 0.03 0.22 0.87 -0.75 4.13 4.50 2q8yA1 VAL 202 HB -0.20 -0.00 0.05 -0.04 2.12 1.92 2q8yA1 VAL 202 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.85 2q8yA1 VAL 202 HG23 -0.53 0.01 -0.13 -0.04 0.95 0.26 2q8yA1 HIS 203 H -0.10 0.30 0.17 -0.55 8.41 8.24 2q8yA1 HIS 203 HA 0.20 0.06 0.43 -0.75 4.63 4.56 2q8yA1 HIS 203 HB2 0.44 0.10 0.17 -0.04 3.26 3.93 2q8yA1 HIS 203 HB3 0.40 -0.02 0.07 -0.04 3.20 3.61 2q8yA1 HIS 203 HD2 0.13 -0.07 -0.22 -0.04 6.97 6.77 2q8yA1 HIS 203 HE1 0.04 -0.06 -0.08 -0.04 7.75 7.61 2q8yA1 PRO 204 HA -0.14 0.13 0.68 -0.51 4.44 4.61 2q8yA1 PRO 204 HB2 -0.26 -0.10 0.10 -0.04 2.28 1.98 2q8yA1 PRO 204 HB3 -0.35 0.09 0.09 -0.04 2.02 1.81 2q8yA1 PRO 204 HG2 -0.88 -0.10 -0.04 -0.04 2.03 0.97 2q8yA1 PRO 204 HG3 -1.26 0.15 0.02 -0.04 2.03 0.91 2q8yA1 PRO 204 HD2 -0.82 0.14 0.18 -0.04 3.68 3.14 2q8yA1 PRO 204 HD3 -1.00 0.15 0.08 -0.04 3.65 2.83 2q8yA1 GLU 205 H -0.06 0.13 0.16 -0.55 8.60 8.27 2q8yA1 GLU 205 HA 0.08 0.16 0.38 -0.75 4.29 4.15 2q8yA1 ASN 206 H -0.02 0.02 -0.23 -0.55 8.53 7.75 2q8yA1 ASN 206 HA 0.07 0.16 0.51 -0.75 4.76 4.74 2q8yA1 ASN 206 HB2 0.09 0.02 0.13 -0.04 2.88 3.08 2q8yA1 ASN 206 HB3 0.02 -0.03 0.04 -0.04 2.79 2.79 2q8yA1 ASN 206 HD21 0.05 0.10 -0.02 -0.04 7.03 7.11 2q8yA1 ASN 206 HD22 0.15 -0.01 -0.04 -0.04 7.74 7.80 2q8yA1 TRP 207 H 0.23 0.35 -0.47 -0.55 7.97 7.54 2q8yA1 TRP 207 HA -0.01 0.06 0.92 -0.75 4.62 4.84 2q8yA1 TRP 207 HB2 0.16 0.14 0.17 -0.04 3.23 3.66 2q8yA1 TRP 207 HB3 0.03 -0.03 0.08 -0.04 3.23 3.27 2q8yA1 TRP 207 HD1 -0.01 0.06 -0.36 -0.04 7.22 6.87 2q8yA1 TRP 207 HE1 -0.06 0.10 -0.04 -0.04 10.20 10.15 2q8yA1 TRP 207 HE3 0.27 0.20 -0.24 -0.04 7.59 7.79 2q8yA1 TRP 207 HZ2 -0.07 0.19 -0.10 -0.04 7.44 7.42 2q8yA1 TRP 207 HZ3 0.56 -0.03 -0.21 -0.04 7.13 7.41 2q8yA1 TRP 207 HH2 0.36 -0.03 -0.11 -0.04 7.19 7.37 2q8yA1 LYS 208 H 0.01 0.15 0.07 -0.55 8.42 8.10 2q8yA1 LYS 208 HA -0.17 0.22 0.63 -0.75 4.32 4.24 2q8yA1 LYS 208 HB2 -0.63 -0.02 0.07 -0.04 1.87 1.25 2q8yA1 LYS 208 HB3 -0.56 -0.02 0.10 -0.04 1.79 1.28 2q8yA1 LYS 208 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.31 2q8yA1 LYS 208 HG3 -0.12 -0.01 0.01 -0.04 1.46 1.30 2q8yA1 LYS 208 HD2 -0.10 -0.06 0.02 -0.04 1.69 1.51 2q8yA1 LYS 208 HD3 -0.05 0.11 -0.12 -0.04 1.68 1.59 2q8yA1 LYS 208 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2q8yA1 LYS 208 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.85 2q8yA1 TYR 209 H -0.00 -0.15 -0.01 -0.55 8.29 7.58 2q8yA1 TYR 209 HA -0.06 0.29 0.97 -0.75 4.56 5.00 2q8yA1 TYR 209 HB2 -0.18 -0.03 -0.01 -0.04 3.06 2.80 2q8yA1 TYR 209 HB3 -0.12 -0.03 -0.03 -0.04 2.98 2.76 2q8yA1 TYR 209 HD2 -0.09 0.04 0.01 -0.04 7.15 7.06 2q8yA1 TYR 209 HE2 -0.06 0.06 -0.26 -0.04 6.85 6.55 2q8yA1 LEU 210 H -0.02 -0.11 0.11 -0.55 8.37 7.80 2q8yA1 LEU 210 HA -0.03 0.28 0.71 -0.75 4.35 4.55 2q8yA1 LEU 210 HB2 -0.74 -0.09 0.16 -0.04 1.64 0.93 2q8yA1 LEU 210 HB3 -0.79 0.08 0.04 -0.04 1.64 0.93 2q8yA1 LEU 210 HG -0.87 0.04 0.04 -0.04 1.64 0.81 2q8yA1 LEU 210 HD13 -0.44 0.05 -0.02 -0.04 0.93 0.47 2q8yA1 LEU 210 HD23 -0.35 -0.03 -0.07 -0.04 0.89 0.40 2q8yA1 SER 211 H 0.26 0.56 0.44 -0.55 8.46 9.17 2q8yA1 SER 211 HA 0.75 0.23 0.53 -0.75 4.49 5.25 2q8yA1 SER 211 HB2 0.36 -0.02 -0.00 -0.04 3.95 4.25 2q8yA1 SER 211 HB3 0.29 0.11 -0.17 -0.04 3.93 4.11 2q8yA1 TYR 212 H 0.46 0.55 0.38 -0.55 8.29 9.12 2q8yA1 TYR 212 HA 0.16 0.27 1.17 -0.75 4.56 5.41 2q8yA1 TYR 212 HB2 0.70 0.03 -0.12 -0.04 3.06 3.62 2q8yA1 TYR 212 HB3 0.42 0.04 0.05 -0.04 2.98 3.45 2q8yA1 TYR 212 HD2 -0.22 0.05 -0.13 -0.04 7.15 6.81 2q8yA1 TYR 212 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.61 2q8yA1 ARG 213 H -0.51 0.51 0.31 -0.55 8.46 8.23 2q8yA1 ARG 213 HA -0.51 0.08 0.22 -0.75 4.34 3.37 2q8yA1 ARG 213 HB2 -0.13 0.02 0.06 -0.04 1.90 1.81 2q8yA1 ARG 213 HB3 -0.06 0.08 -0.06 -0.04 1.80 1.72 2q8yA1 ARG 213 HG2 -0.10 -0.03 -0.18 -0.04 1.67 1.32 2q8yA1 ARG 213 HG3 -0.12 -0.05 -0.44 -0.04 1.67 1.02 2q8yA1 ARG 213 HD2 0.01 0.12 -0.24 -0.04 3.22 3.07 2q8yA1 ARG 213 HD3 0.10 -0.05 -0.27 -0.04 3.22 2.96 2q8yA1 ASN 214 H -0.28 0.20 0.07 -0.55 8.53 7.97 2q8yA1 ASN 214 HA -0.28 0.36 0.92 -0.75 4.76 5.01 2q8yA1 ASN 214 HB2 0.01 0.02 0.00 -0.04 2.88 2.88 2q8yA1 ASN 214 HB3 -0.04 0.01 0.09 -0.04 2.79 2.81 2q8yA1 ASN 214 HD21 -0.10 0.42 0.18 -0.04 7.03 7.49 2q8yA1 ASN 214 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.59 2q8yA1 GLU 215 H -0.11 0.73 0.26 -0.55 8.60 8.93 2q8yA1 GLU 215 HA 0.00 0.12 0.18 -0.75 4.29 3.84 2q8yA1 GLU 215 HB2 0.14 0.17 0.15 -0.04 2.09 2.51 2q8yA1 GLU 215 HB3 0.10 -0.06 0.01 -0.04 1.99 2.01 2q8yA1 GLU 215 HG2 0.10 0.01 0.02 -0.04 2.34 2.43 2q8yA1 GLU 215 HG3 0.11 0.00 -0.03 -0.04 2.34 2.38 2q8yA1 LEU 216 H -0.09 0.00 -0.18 -0.55 8.37 7.55 2q8yA1 LEU 216 HA -0.02 0.15 0.58 -0.75 4.35 4.31 2q8yA1 LEU 216 HB2 -0.09 -0.02 0.03 -0.04 1.64 1.51 2q8yA1 LEU 216 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 2q8yA1 LEU 216 HG -0.04 0.03 0.01 -0.04 1.64 1.60 2q8yA1 LEU 216 HD13 -0.09 -0.00 -0.16 -0.04 0.93 0.64 2q8yA1 LEU 216 HD23 -0.11 0.04 -0.08 -0.04 0.89 0.70 2q8yA1 ARG 217 H -0.04 0.16 -0.22 -0.55 8.46 7.81 2q8yA1 ARG 217 HA -0.01 0.22 0.84 -0.75 4.34 4.63 2q8yA1 ARG 217 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.85 2q8yA1 ARG 217 HB3 -0.00 0.01 0.15 -0.04 1.80 1.92 2q8yA1 ARG 217 HG2 -0.01 0.09 -0.12 -0.04 1.67 1.59 2q8yA1 ARG 217 HG3 -0.02 -0.11 -0.28 -0.04 1.67 1.22 2q8yA1 ARG 217 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2q8yA1 ARG 217 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2q8yA1 SER 218 H -0.02 0.34 -0.08 -0.55 8.46 8.16 2q8yA1 SER 218 HA -0.01 0.05 0.55 -0.75 4.49 4.33 2q8yA1 SER 218 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.03 2q8yA1 SER 218 HB3 -0.03 -0.01 -0.08 -0.04 3.93 3.76 2q8yA1 GLY 219 H 0.00 0.08 0.14 -0.55 8.43 8.10 2q8yA1 GLY 219 HA2 0.02 0.29 0.87 -0.51 4.01 4.68 2q8yA1 GLY 219 HA3 0.01 -0.05 0.35 -0.51 4.01 3.81 2q8yA1 ARG 220 H 0.03 0.16 0.14 -0.55 8.46 8.24 2q8yA1 ARG 220 HA 0.04 0.15 0.43 -0.75 4.34 4.21 2q8yA1 ARG 220 HB2 0.04 0.02 0.10 -0.04 1.90 2.03 2q8yA1 ARG 220 HB3 0.04 0.01 0.00 -0.04 1.80 1.81 2q8yA1 ARG 220 HG2 0.04 -0.01 0.00 -0.04 1.67 1.66 2q8yA1 ARG 220 HG3 0.06 0.03 0.02 -0.04 1.67 1.73 2q8yA1 ARG 220 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.22 2q8yA1 ARG 220 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 2q8yA1 ASP 221 H 0.02 -0.02 -0.14 -0.55 8.40 7.71 2q8yA1 ASP 221 HA 0.02 0.09 0.40 -0.75 4.63 4.38 2q8yA1 ASP 221 HB2 0.01 -0.05 0.08 -0.04 2.71 2.72 2q8yA1 ASP 221 HB3 0.01 0.07 -0.09 -0.04 2.70 2.65 2q8yA1 GLY 222 H 0.01 -0.02 -0.15 -0.55 8.43 7.73 2q8yA1 GLY 222 HA2 0.01 0.07 0.24 -0.51 4.01 3.81 2q8yA1 GLY 222 HA3 0.02 0.22 0.29 -0.51 4.01 4.03 2q8yA1 GLY 223 H 0.01 0.34 0.10 -0.55 8.43 8.33 2q8yA1 GLY 223 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2q8yA1 GLY 223 HA3 0.01 0.14 0.79 -0.51 4.01 4.43 2q8yA1 GLU 224 H 0.00 0.19 0.15 -0.55 8.60 8.40 2q8yA1 GLU 224 HA -0.00 0.16 0.36 -0.75 4.29 4.05 2q8yA1 GLU 224 HB2 -0.00 0.04 0.15 -0.04 2.09 2.23 2q8yA1 GLU 224 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 2q8yA1 GLU 224 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2q8yA1 GLU 224 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.22 2q8yA1 MET 225 H -0.00 0.08 -0.12 -0.55 8.47 7.87 2q8yA1 MET 225 HA -0.00 0.11 0.37 -0.75 4.52 4.24 2q8yA1 MET 225 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 2q8yA1 MET 225 HB3 -0.00 0.06 -0.05 -0.04 2.03 2.00 2q8yA1 MET 225 HG2 -0.00 0.03 0.00 -0.04 2.63 2.62 2q8yA1 MET 225 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 2q8yA1 MET 225 HE3 0.00 -0.00 0.02 -0.04 2.10 2.07 2q8yA1 GLN 226 H -0.00 0.10 -0.31 -0.55 8.47 7.72 2q8yA1 GLN 226 HA -0.00 0.08 0.46 -0.75 4.36 4.14 2q8yA1 GLN 226 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2q8yA1 GLN 226 HB3 0.00 0.05 -0.12 -0.04 2.02 1.91 2q8yA1 GLN 226 HG2 -0.00 0.18 -0.25 -0.04 2.40 2.28 2q8yA1 GLN 226 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 2q8yA1 GLN 226 HE21 0.01 0.53 0.11 -0.04 6.97 7.58 2q8yA1 GLN 226 HE22 0.00 0.40 0.12 -0.04 7.69 8.18 2q8yA1 ARG 227 H -0.01 0.51 -0.18 -0.55 8.46 8.23 2q8yA1 ARG 227 HA -0.03 0.06 0.34 -0.75 4.34 3.97 2q8yA1 ARG 227 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 2q8yA1 ARG 227 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 2q8yA1 ARG 227 HG2 -0.00 0.06 -0.21 -0.04 1.67 1.48 2q8yA1 ARG 227 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2q8yA1 ARG 227 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 2q8yA1 ARG 227 HD3 0.02 0.20 0.02 -0.04 3.22 3.42 2q8yA1 GLN 228 H -0.01 0.50 -0.23 -0.55 8.47 8.18 2q8yA1 GLN 228 HA -0.02 0.03 0.47 -0.75 4.36 4.10 2q8yA1 GLN 228 HB2 -0.01 0.15 0.15 -0.04 2.15 2.40 2q8yA1 GLN 228 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2q8yA1 GLN 228 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 2q8yA1 GLN 228 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.30 2q8yA1 GLN 228 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2q8yA1 GLN 228 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2q8yA1 ALA 229 H -0.01 0.46 -0.12 -0.55 8.40 8.19 2q8yA1 ALA 229 HA 0.00 0.02 0.49 -0.75 4.34 4.10 2q8yA1 ALA 229 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 2q8yA1 LEU 230 H -0.01 0.58 -0.09 -0.55 8.37 8.30 2q8yA1 LEU 230 HA 0.06 -0.05 0.44 -0.75 4.35 4.05 2q8yA1 LEU 230 HB2 -0.05 0.14 0.12 -0.04 1.64 1.81 2q8yA1 LEU 230 HB3 0.00 -0.05 0.01 -0.04 1.64 1.55 2q8yA1 LEU 230 HG -0.01 0.14 0.07 -0.04 1.64 1.79 2q8yA1 LEU 230 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 2q8yA1 LEU 230 HD23 -0.05 -0.03 0.04 -0.04 0.89 0.81 2q8yA1 ARG 231 H -0.05 0.44 -0.31 -0.55 8.46 7.98 2q8yA1 ARG 231 HA -0.13 0.02 0.39 -0.75 4.34 3.85 2q8yA1 ARG 231 HB2 -0.01 0.15 0.11 -0.04 1.90 2.11 2q8yA1 ARG 231 HB3 0.06 -0.06 0.01 -0.04 1.80 1.77 2q8yA1 ARG 231 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.50 2q8yA1 ARG 231 HG3 -0.11 0.18 0.06 -0.04 1.67 1.76 2q8yA1 ARG 231 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2q8yA1 ARG 231 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2q8yA1 GLU 232 H 0.03 0.31 -0.51 -0.55 8.60 7.89 2q8yA1 GLU 232 HA 0.05 0.12 0.66 -0.75 4.29 4.36 2q8yA1 GLU 232 HB2 0.01 0.13 0.07 -0.04 2.09 2.26 2q8yA1 GLU 232 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.93 2q8yA1 GLU 232 HG2 0.01 0.23 0.02 -0.04 2.34 2.56 2q8yA1 GLU 232 HG3 0.00 -0.07 0.00 -0.04 2.34 2.23 2q8yA1 GLU 233 H 0.10 0.34 -0.30 -0.55 8.60 8.20 2q8yA1 GLU 233 HA 0.08 0.05 0.41 -0.75 4.29 4.08 2q8yA1 GLU 233 HB2 0.25 0.20 0.16 -0.04 2.09 2.66 2q8yA1 GLU 233 HB3 0.26 -0.23 0.02 -0.04 1.99 2.00 2q8yA1 GLU 233 HG2 0.13 0.16 0.12 -0.04 2.34 2.71 2q8yA1 GLU 233 HG3 0.31 -0.07 0.06 -0.04 2.34 2.60 2q8yA1 PRO 234 HA 0.08 0.14 0.42 -0.51 4.44 4.56 2q8yA1 PRO 234 HB2 0.13 -0.07 0.03 -0.04 2.28 2.32 2q8yA1 PRO 234 HB3 -0.07 0.09 -0.03 -0.04 2.02 1.97 2q8yA1 PRO 234 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 2q8yA1 PRO 234 HG3 -0.26 0.12 0.10 -0.04 2.03 1.95 2q8yA1 PRO 234 HD2 0.07 -0.02 0.23 -0.04 3.68 3.92 2q8yA1 PRO 234 HD3 -0.02 0.27 0.25 -0.04 3.65 4.10 2q8yA1 PHE 235 H 0.27 0.09 -0.18 -0.55 8.34 7.97 2q8yA1 PHE 235 HA 0.01 0.07 0.32 -0.75 4.62 4.27 2q8yA1 PHE 235 HB2 0.06 -0.03 0.04 -0.04 3.15 3.18 2q8yA1 PHE 235 HB3 0.07 -0.03 0.00 -0.04 3.06 3.06 2q8yA1 PHE 235 HD2 -0.46 -0.01 -0.21 -0.04 7.28 6.55 2q8yA1 PHE 235 HE2 -0.27 0.03 -0.15 -0.04 7.38 6.95 2q8yA1 PHE 235 HZ 0.20 0.05 -0.14 -0.04 7.32 7.39 2q8yA1 TYR 236 H 0.14 0.08 -0.30 -0.55 8.29 7.66 2q8yA1 TYR 236 HA -0.36 0.04 0.31 -0.75 4.56 3.80 2q8yA1 TYR 236 HB2 -0.76 -0.09 0.01 -0.04 3.06 2.18 2q8yA1 TYR 236 HB3 -0.10 0.21 0.04 -0.04 2.98 3.08 2q8yA1 TYR 236 HD2 -0.13 0.08 -0.10 -0.04 7.15 6.95 2q8yA1 TYR 236 HE2 -0.11 0.02 -0.14 -0.04 6.85 6.58 2q8yA1 ARG 237 H 0.09 0.53 -0.22 -0.55 8.46 8.31 2q8yA1 ARG 237 HA -0.21 0.03 0.42 -0.75 4.34 3.82 2q8yA1 ARG 237 HB2 0.29 0.05 0.06 -0.04 1.90 2.26 2q8yA1 ARG 237 HB3 0.12 -0.08 0.01 -0.04 1.80 1.80 2q8yA1 ARG 237 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 2q8yA1 ARG 237 HG3 0.16 0.16 -0.19 -0.04 1.67 1.76 2q8yA1 ARG 237 HD2 0.09 0.04 0.02 -0.04 3.22 3.34 2q8yA1 ARG 237 HD3 0.16 -0.02 -0.08 -0.04 3.22 3.24 2q8yA1 LEU 238 H -0.01 0.56 -0.16 -0.55 8.37 8.21 2q8yA1 LEU 238 HA -0.06 0.04 0.51 -0.75 4.35 4.08 2q8yA1 LEU 238 HB2 -0.18 0.07 0.10 -0.04 1.64 1.59 2q8yA1 LEU 238 HB3 -0.11 -0.05 0.00 -0.04 1.64 1.44 2q8yA1 LEU 238 HG 0.17 0.13 0.04 -0.04 1.64 1.94 2q8yA1 LEU 238 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.87 2q8yA1 LEU 238 HD23 -0.14 0.02 0.02 -0.04 0.89 0.75 2q8yA1 MET 239 H -0.27 0.31 -0.42 -0.55 8.47 7.56 2q8yA1 MET 239 HA -0.08 0.07 0.56 -0.75 4.52 4.31 2q8yA1 MET 239 HB2 -0.05 0.14 0.08 -0.04 2.15 2.28 2q8yA1 MET 239 HB3 0.39 -0.06 0.02 -0.04 2.03 2.34 2q8yA1 MET 239 HG2 -0.75 0.17 -0.05 -0.04 2.63 1.96 2q8yA1 MET 239 HG3 0.32 -0.09 -0.10 -0.04 2.56 2.65 2q8yA1 MET 239 HE3 -0.54 0.01 -0.14 -0.04 2.10 1.39 2q8yA1 THR 240 H -0.25 0.21 -0.36 -0.55 8.28 7.34 2q8yA1 THR 240 HA -0.19 0.20 0.89 -0.75 4.39 4.53 2q8yA1 THR 240 HB -0.51 -0.12 -0.01 -0.04 4.32 3.64 2q8yA1 THR 240 HG23 -1.22 -0.02 -0.16 -0.04 1.22 -0.22 2q8yA1 GLU 241 H -0.12 0.45 0.03 -0.55 8.60 8.41 2q8yA1 GLU 241 HA -0.08 0.20 0.65 -0.75 4.29 4.30 2q8yA1 GLU 241 HB2 -0.13 0.13 0.09 -0.04 2.09 2.14 2q8yA1 GLU 241 HB3 -0.11 -0.05 0.05 -0.04 1.99 1.84 2q8yA1 GLU 241 HG2 -0.11 -0.00 -0.10 -0.04 2.34 2.09 2q8yA1 GLU 241 HG3 -0.17 -0.04 -0.15 -0.04 2.34 1.94