============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 24.030 4.159 33.621 -99.200 -91.000 PHE 27 1.000 14.132 5.167 24.356 -99.200 -91.000 PHE 30 1.000 23.668 -0.472 27.518 -99.200 -91.000 TRP 31 1.040 24.698 4.927 21.017 -99.200 -91.000 TRP6 31 1.020 25.993 6.100 19.423 -99.200 -91.000 TRP 34 1.040 28.272 -1.733 14.795 -99.200 -91.000 TRP6 34 1.020 29.709 -1.115 16.567 -99.200 -91.000 PHE 42 1.000 21.263 7.020 18.539 -99.200 -91.000 TYR 44 0.840 12.330 7.407 13.120 -99.200 -91.000 TYR 49 0.840 16.111 14.666 25.512 -99.200 -91.000 HIS 51 0.900 5.395 15.486 24.200 -99.200 -91.000 PHE 52 1.000 7.401 11.402 25.668 -99.200 -91.000 HIS 72 0.900 31.886 16.086 16.743 -99.200 -91.000 PHE 74 1.000 25.179 7.255 14.782 -99.200 -91.000 TYR 78 0.840 22.809 9.036 11.319 -99.200 -91.000 PHE 82 1.000 19.677 11.018 21.618 -99.200 -91.000 TYR 96 0.840 21.792 -1.632 32.445 -99.200 -91.000 PHE 105 1.000 18.670 -3.027 29.010 -99.200 -91.000 HIS 127 0.900 4.139 10.085 21.892 -99.200 -91.000 TYR 129 0.840 8.559 0.568 23.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1su9B1 SER 39 HA -0.01 -0.11 0.21 -0.75 4.49 3.84 1su9B1 SER 39 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 1su9B1 SER 39 HB3 -0.02 0.04 -0.04 -0.04 3.93 3.87 1su9B1 ASP 40 H -0.02 0.04 0.08 -0.55 8.40 7.96 1su9B1 ASP 40 HA -0.01 0.13 0.57 -0.75 4.63 4.58 1su9B1 ASP 40 HB2 -0.03 -0.08 0.10 -0.04 2.71 2.67 1su9B1 ASP 40 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.69 1su9B1 ALA 41 H 0.01 0.51 0.32 -0.55 8.40 8.69 1su9B1 ALA 41 HA -0.12 0.09 0.42 -0.75 4.34 3.98 1su9B1 ALA 41 HB3 0.12 -0.01 -0.03 -0.04 1.41 1.44 1su9B1 PRO 42 HA -0.08 -0.04 0.43 -0.51 4.44 4.25 1su9B1 PRO 42 HB2 -0.30 -0.05 -0.03 -0.04 2.28 1.86 1su9B1 PRO 42 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.90 1su9B1 PRO 42 HG2 -0.61 0.19 0.04 -0.04 2.03 1.61 1su9B1 PRO 42 HG3 -0.27 0.04 0.09 -0.04 2.03 1.85 1su9B1 PRO 42 HD2 -1.43 0.02 0.13 -0.04 3.68 2.36 1su9B1 PRO 42 HD3 -0.41 0.21 0.23 -0.04 3.65 3.64 1su9B1 ASN 43 H 0.00 0.06 0.17 -0.55 8.53 8.22 1su9B1 ASN 43 HA -0.06 0.06 0.44 -0.75 4.76 4.45 1su9B1 ASN 43 HB2 -0.03 0.09 0.13 -0.04 2.88 3.03 1su9B1 ASN 43 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.78 1su9B1 ASN 43 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.83 1su9B1 ASN 43 HD22 -0.01 0.03 -0.12 -0.04 7.74 7.60 1su9B1 PHE 44 H -0.31 0.09 0.27 -0.55 8.34 7.83 1su9B1 PHE 44 HA 0.05 0.11 0.51 -0.75 4.62 4.53 1su9B1 PHE 44 HB2 0.05 -0.10 -0.02 -0.04 3.15 3.05 1su9B1 PHE 44 HB3 0.14 0.24 -0.24 -0.04 3.06 3.16 1su9B1 PHE 44 HD2 0.09 0.14 -0.35 -0.04 7.28 7.12 1su9B1 PHE 44 HE2 -0.05 0.05 -0.17 -0.04 7.38 7.17 1su9B1 PHE 44 HZ -0.07 0.04 -0.15 -0.04 7.32 7.10 1su9B1 VAL 45 H 0.21 0.23 0.11 -0.55 8.24 8.24 1su9B1 VAL 45 HA 0.09 0.35 1.06 -0.75 4.13 4.87 1su9B1 VAL 45 HB 0.06 -0.02 0.14 -0.04 2.12 2.27 1su9B1 VAL 45 HG13 0.04 0.00 -0.14 -0.04 0.97 0.82 1su9B1 VAL 45 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1su9B1 LEU 46 H 0.18 0.72 0.32 -0.55 8.37 9.04 1su9B1 LEU 46 HA 0.07 0.15 0.82 -0.75 4.35 4.64 1su9B1 LEU 46 HB2 0.11 0.03 -0.12 -0.04 1.64 1.63 1su9B1 LEU 46 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 1su9B1 LEU 46 HG 0.10 -0.04 -0.41 -0.04 1.64 1.25 1su9B1 LEU 46 HD13 -0.18 -0.03 -0.27 -0.04 0.93 0.41 1su9B1 LEU 46 HD23 0.02 0.08 0.13 -0.04 0.89 1.08 1su9B1 GLU 47 H 0.04 0.16 0.22 -0.55 8.60 8.47 1su9B1 GLU 47 HA 0.05 0.38 0.85 -0.75 4.29 4.81 1su9B1 GLU 47 HB2 0.03 -0.07 0.16 -0.04 2.09 2.17 1su9B1 GLU 47 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 1su9B1 GLU 47 HG2 0.03 0.11 -0.37 -0.04 2.34 2.07 1su9B1 GLU 47 HG3 0.03 -0.08 -0.18 -0.04 2.34 2.07 1su9B1 ASP 48 H 0.05 0.53 0.24 -0.55 8.40 8.67 1su9B1 ASP 48 HA 0.06 0.20 0.74 -0.75 4.63 4.87 1su9B1 ASP 48 HB2 0.06 0.00 0.22 -0.04 2.71 2.96 1su9B1 ASP 48 HB3 0.06 0.08 0.05 -0.04 2.70 2.85 1su9B1 THR 49 H 0.07 0.41 0.30 -0.55 8.28 8.51 1su9B1 THR 49 HA 0.06 0.07 0.37 -0.75 4.39 4.14 1su9B1 THR 49 HB 0.09 0.01 0.13 -0.04 4.32 4.52 1su9B1 THR 49 HG23 0.12 0.03 -0.01 -0.04 1.22 1.32 1su9B1 ASN 50 H 0.05 -0.05 -0.59 -0.55 8.53 7.40 1su9B1 ASN 50 HA 0.04 0.26 0.89 -0.75 4.76 5.20 1su9B1 ASN 50 HB2 0.04 -0.07 -0.01 -0.04 2.88 2.80 1su9B1 ASN 50 HB3 0.03 0.05 0.11 -0.04 2.79 2.94 1su9B1 ASN 50 HD21 0.03 0.06 -0.07 -0.04 7.03 7.02 1su9B1 ASN 50 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 1su9B1 GLY 51 H 0.04 0.49 -0.11 -0.55 8.43 8.30 1su9B1 GLY 51 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1su9B1 GLY 51 HA3 0.03 0.18 0.64 -0.51 4.01 4.35 1su9B1 LYS 52 H 0.04 -0.06 -0.15 -0.55 8.42 7.70 1su9B1 LYS 52 HA 0.03 0.15 0.62 -0.75 4.32 4.36 1su9B1 LYS 52 HB2 0.03 0.02 -0.01 -0.04 1.87 1.88 1su9B1 LYS 52 HB3 0.04 -0.09 0.03 -0.04 1.79 1.73 1su9B1 LYS 52 HG2 0.03 0.18 -0.09 -0.04 1.46 1.54 1su9B1 LYS 52 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1su9B1 LYS 52 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 1su9B1 LYS 52 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1su9B1 LYS 52 HE2 0.04 -0.14 -0.08 -0.04 2.99 2.77 1su9B1 LYS 52 HE3 0.04 0.12 -0.13 -0.04 2.99 2.98 1su9B1 ARG 53 H 0.03 0.15 0.19 -0.55 8.46 8.27 1su9B1 ARG 53 HA 0.04 0.08 0.46 -0.75 4.34 4.16 1su9B1 ARG 53 HB2 0.02 0.02 0.09 -0.04 1.90 2.00 1su9B1 ARG 53 HB3 0.02 0.00 0.14 -0.04 1.80 1.92 1su9B1 ARG 53 HG2 0.02 -0.02 -0.32 -0.04 1.67 1.31 1su9B1 ARG 53 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.55 1su9B1 ARG 53 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1su9B1 ARG 53 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1su9B1 ILE 54 H 0.06 0.68 0.37 -0.55 8.25 8.81 1su9B1 ILE 54 HA 0.03 0.20 0.94 -0.75 4.18 4.59 1su9B1 ILE 54 HB 0.13 -0.05 0.06 -0.04 1.89 1.99 1su9B1 ILE 54 HG12 0.05 0.10 -0.17 -0.04 1.49 1.44 1su9B1 ILE 54 HG13 0.06 0.07 -0.39 -0.04 1.21 0.91 1su9B1 ILE 54 HG23 0.08 0.00 -0.25 -0.04 0.93 0.72 1su9B1 ILE 54 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 1su9B1 GLU 55 H -0.03 0.28 0.11 -0.55 8.60 8.41 1su9B1 GLU 55 HA -0.16 0.45 1.16 -0.75 4.29 4.98 1su9B1 GLU 55 HB2 -0.04 0.01 -0.01 -0.04 2.09 2.02 1su9B1 GLU 55 HB3 -0.05 0.02 0.11 -0.04 1.99 2.03 1su9B1 GLU 55 HG2 -0.09 -0.16 -0.11 -0.04 2.34 1.94 1su9B1 GLU 55 HG3 -0.13 0.03 0.05 -0.04 2.34 2.25 1su9B1 LEU 56 H -0.74 0.41 0.26 -0.55 8.37 7.75 1su9B1 LEU 56 HA -0.33 0.10 0.31 -0.75 4.35 3.67 1su9B1 LEU 56 HB2 -1.35 0.02 0.12 -0.04 1.64 0.38 1su9B1 LEU 56 HB3 -0.41 -0.12 0.14 -0.04 1.64 1.21 1su9B1 LEU 56 HG -0.11 0.03 -0.24 -0.04 1.64 1.29 1su9B1 LEU 56 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1su9B1 LEU 56 HD23 0.09 0.02 -0.21 -0.04 0.89 0.75 1su9B1 SER 57 H -0.16 0.02 -0.18 -0.55 8.46 7.60 1su9B1 SER 57 HA -0.06 0.14 0.37 -0.75 4.49 4.18 1su9B1 SER 57 HB2 -0.04 0.07 0.03 -0.04 3.95 3.97 1su9B1 SER 57 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.91 1su9B1 ASP 58 H -0.08 0.30 -0.33 -0.55 8.40 7.75 1su9B1 ASP 58 HA -0.02 0.11 0.57 -0.75 4.63 4.53 1su9B1 ASP 58 HB2 -0.03 0.08 0.10 -0.04 2.71 2.82 1su9B1 ASP 58 HB3 -0.01 0.02 0.12 -0.04 2.70 2.78 1su9B1 LEU 59 H -0.05 0.50 -0.33 -0.55 8.37 7.93 1su9B1 LEU 59 HA 0.00 0.13 0.70 -0.75 4.35 4.43 1su9B1 LEU 59 HB2 -0.03 0.14 0.05 -0.04 1.64 1.75 1su9B1 LEU 59 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1su9B1 LEU 59 HG -0.02 -0.06 -0.15 -0.04 1.64 1.37 1su9B1 LEU 59 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.73 1su9B1 LEU 59 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1su9B1 LYS 60 H -0.02 0.20 -0.31 -0.55 8.42 7.74 1su9B1 LYS 60 HA 0.00 0.13 0.51 -0.75 4.32 4.21 1su9B1 LYS 60 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1su9B1 LYS 60 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.79 1su9B1 LYS 60 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 1su9B1 LYS 60 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 1su9B1 LYS 60 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.65 1su9B1 LYS 60 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1su9B1 LYS 60 HE2 -0.01 0.17 -0.08 -0.04 2.99 3.04 1su9B1 LYS 60 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1su9B1 GLY 61 H 0.01 0.48 0.34 -0.55 8.43 8.72 1su9B1 GLY 61 HA2 0.01 -0.08 0.39 -0.51 4.01 3.82 1su9B1 GLY 61 HA3 0.01 0.13 0.82 -0.51 4.01 4.45 1su9B1 LYS 62 H 0.02 0.53 -0.07 -0.55 8.42 8.34 1su9B1 LYS 62 HA 0.03 0.20 1.11 -0.75 4.32 4.91 1su9B1 LYS 62 HB2 0.03 0.07 0.06 -0.04 1.87 1.99 1su9B1 LYS 62 HB3 0.04 0.05 0.06 -0.04 1.79 1.91 1su9B1 LYS 62 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1su9B1 LYS 62 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.18 1su9B1 LYS 62 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1su9B1 LYS 62 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.54 1su9B1 LYS 62 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1su9B1 LYS 62 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1su9B1 GLY 63 H 0.04 0.55 0.48 -0.55 8.43 8.95 1su9B1 GLY 63 HA2 0.04 0.08 0.63 -0.51 4.01 4.25 1su9B1 GLY 63 HA3 0.03 0.19 0.44 -0.51 4.01 4.16 1su9B1 VAL 64 H 0.05 0.77 0.33 -0.55 8.24 8.85 1su9B1 VAL 64 HA 0.08 0.23 1.00 -0.75 4.13 4.69 1su9B1 VAL 64 HB 0.07 -0.06 0.09 -0.04 2.12 2.18 1su9B1 VAL 64 HG13 0.09 -0.05 -0.31 -0.04 0.97 0.66 1su9B1 VAL 64 HG23 0.04 0.05 -0.29 -0.04 0.95 0.71 1su9B1 PHE 65 H 0.15 0.84 0.23 -0.55 8.34 9.01 1su9B1 PHE 65 HA -0.04 0.11 0.70 -0.75 4.62 4.64 1su9B1 PHE 65 HB2 -0.10 0.05 -0.01 -0.04 3.15 3.05 1su9B1 PHE 65 HB3 -0.15 -0.06 0.22 -0.04 3.06 3.03 1su9B1 PHE 65 HD2 -0.17 -0.02 -0.17 -0.04 7.28 6.89 1su9B1 PHE 65 HE2 -0.05 -0.04 -0.15 -0.04 7.38 7.09 1su9B1 PHE 65 HZ 0.01 -0.05 -0.14 -0.04 7.32 7.10 1su9B1 LEU 66 H -0.10 0.77 0.25 -0.55 8.37 8.74 1su9B1 LEU 66 HA -0.09 0.22 0.96 -0.75 4.35 4.68 1su9B1 LEU 66 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.59 1su9B1 LEU 66 HB3 0.08 0.03 0.20 -0.04 1.64 1.90 1su9B1 LEU 66 HG -0.35 -0.01 -0.26 -0.04 1.64 0.98 1su9B1 LEU 66 HD13 -0.30 0.04 -0.02 -0.04 0.93 0.61 1su9B1 LEU 66 HD23 -0.45 -0.01 -0.10 -0.04 0.89 0.28 1su9B1 ASN 67 H -0.16 0.48 0.40 -0.55 8.53 8.71 1su9B1 ASN 67 HA 0.08 0.39 1.21 -0.75 4.76 5.68 1su9B1 ASN 67 HB2 0.04 0.05 -0.01 -0.04 2.88 2.91 1su9B1 ASN 67 HB3 -0.11 -0.01 -0.24 -0.04 2.79 2.38 1su9B1 ASN 67 HD21 0.09 -0.06 -0.19 -0.04 7.03 6.83 1su9B1 ASN 67 HD22 0.15 0.02 -0.18 -0.04 7.74 7.70 1su9B1 PHE 68 H 0.33 0.56 0.38 -0.55 8.34 9.05 1su9B1 PHE 68 HA 0.04 0.31 1.00 -0.75 4.62 5.22 1su9B1 PHE 68 HB2 0.05 0.00 0.19 -0.04 3.15 3.34 1su9B1 PHE 68 HB3 -0.03 -0.03 0.03 -0.04 3.06 3.00 1su9B1 PHE 68 HD2 0.02 0.03 -0.11 -0.04 7.28 7.17 1su9B1 PHE 68 HE2 -0.43 -0.07 -0.30 -0.04 7.38 6.53 1su9B1 PHE 68 HZ -1.03 0.05 -0.19 -0.04 7.32 6.10 1su9B1 TRP 69 H -0.15 0.63 0.29 -0.55 7.97 8.19 1su9B1 TRP 69 HA -0.18 0.13 0.83 -0.75 4.62 4.64 1su9B1 TRP 69 HB2 -0.38 -0.00 0.01 -0.04 3.23 2.81 1su9B1 TRP 69 HB3 0.01 0.06 -0.31 -0.04 3.23 2.95 1su9B1 TRP 69 HD1 0.01 0.04 -0.47 -0.04 7.22 6.77 1su9B1 TRP 69 HE1 0.05 0.22 -0.49 -0.04 10.20 9.94 1su9B1 TRP 69 HE3 -1.00 0.13 -0.49 -0.04 7.59 6.19 1su9B1 TRP 69 HZ2 0.06 0.03 -0.09 -0.04 7.44 7.40 1su9B1 TRP 69 HZ3 -1.50 0.00 -0.23 -0.04 7.13 5.36 1su9B1 TRP 69 HH2 -0.09 0.03 -0.06 -0.04 7.19 7.03 1su9B1 GLY 70 H -0.45 0.31 0.21 -0.55 8.43 7.95 1su9B1 GLY 70 HA2 -1.16 0.10 0.79 -0.51 4.01 3.24 1su9B1 GLY 70 HA3 -2.17 0.09 0.30 -0.51 4.01 1.72 1su9B1 THR 71 H -0.58 0.15 0.09 -0.55 8.28 7.40 1su9B1 THR 71 HA -0.62 0.15 0.31 -0.75 4.39 3.48 1su9B1 THR 71 HB 0.29 0.10 0.07 -0.04 4.32 4.73 1su9B1 THR 71 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.06 1su9B1 TRP 72 H -0.56 -0.03 -0.46 -0.55 7.97 6.38 1su9B1 TRP 72 HA 0.07 0.20 0.57 -0.75 4.62 4.70 1su9B1 TRP 72 HB2 0.02 0.05 0.08 -0.04 3.23 3.33 1su9B1 TRP 72 HB3 0.01 -0.02 0.01 -0.04 3.23 3.19 1su9B1 TRP 72 HD1 0.00 0.01 -0.28 -0.04 7.22 6.92 1su9B1 TRP 72 HE1 -0.01 0.07 -0.05 -0.04 10.20 10.17 1su9B1 TRP 72 HE3 -0.05 -0.02 -0.02 -0.04 7.59 7.47 1su9B1 TRP 72 HZ2 -0.05 0.09 -0.04 -0.04 7.44 7.40 1su9B1 TRP 72 HZ3 -0.11 -0.01 -0.01 -0.04 7.13 6.96 1su9B1 TRP 72 HH2 -0.10 0.12 -0.01 -0.04 7.19 7.16 1su9B1 CYS 73 H -0.59 0.32 -0.27 -0.55 8.50 7.42 1su9B1 CYS 73 HA 0.01 0.10 0.53 -0.75 4.58 4.46 1su9B1 CYS 73 HB2 -0.28 0.03 0.20 -0.04 2.97 2.89 1su9B1 CYS 73 HB3 -0.11 0.03 0.03 -0.04 2.97 2.87 1su9B1 GLU 74 H 0.06 0.23 0.28 -0.55 8.60 8.62 1su9B1 GLU 74 HA 0.01 0.08 0.39 -0.75 4.29 4.02 1su9B1 GLU 74 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 1su9B1 GLU 74 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1su9B1 GLU 74 HG2 0.09 0.08 0.16 -0.04 2.34 2.63 1su9B1 GLU 74 HG3 0.06 0.00 0.08 -0.04 2.34 2.43 1su9B1 PRO 75 HA 0.00 0.07 0.49 -0.51 4.44 4.49 1su9B1 PRO 75 HB2 0.02 0.07 0.01 -0.04 2.28 2.33 1su9B1 PRO 75 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1su9B1 PRO 75 HG2 0.03 0.17 0.09 -0.04 2.03 2.28 1su9B1 PRO 75 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 1su9B1 PRO 75 HD2 0.00 0.07 0.02 -0.04 3.68 3.73 1su9B1 PRO 75 HD3 0.03 0.07 0.18 -0.04 3.65 3.90 1su9B1 CYS 76 H -0.10 0.25 -0.38 -0.55 8.50 7.72 1su9B1 CYS 76 HA -0.08 0.02 0.43 -0.75 4.58 4.19 1su9B1 CYS 76 HB2 -0.32 0.24 0.07 -0.04 2.97 2.92 1su9B1 CYS 76 HB3 -1.01 -0.02 -0.03 -0.04 2.97 1.87 1su9B1 LYS 77 H -0.19 0.36 -0.19 -0.55 8.42 7.85 1su9B1 LYS 77 HA -1.22 0.05 0.39 -0.75 4.32 2.79 1su9B1 LYS 77 HB2 -0.17 0.12 0.14 -0.04 1.87 1.91 1su9B1 LYS 77 HB3 -0.37 -0.01 0.02 -0.04 1.79 1.39 1su9B1 LYS 77 HG2 -0.33 -0.01 -0.02 -0.04 1.46 1.06 1su9B1 LYS 77 HG3 -0.05 0.14 -0.06 -0.04 1.46 1.45 1su9B1 LYS 77 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1su9B1 LYS 77 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.72 1su9B1 LYS 77 HE2 0.24 0.02 -0.02 -0.04 2.99 3.19 1su9B1 LYS 77 HE3 0.15 0.02 -0.23 -0.04 2.99 2.90 1su9B1 LYS 78 H -0.16 0.26 -0.29 -0.55 8.42 7.68 1su9B1 LYS 78 HA -0.20 0.11 0.56 -0.75 4.32 4.04 1su9B1 LYS 78 HB2 -0.04 0.06 0.15 -0.04 1.87 1.99 1su9B1 LYS 78 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.69 1su9B1 LYS 78 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.38 1su9B1 LYS 78 HG3 -0.04 0.19 0.07 -0.04 1.46 1.63 1su9B1 LYS 78 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.64 1su9B1 LYS 78 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 1su9B1 LYS 78 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1su9B1 LYS 78 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1su9B1 GLU 79 H -0.09 0.55 0.04 -0.55 8.60 8.55 1su9B1 GLU 79 HA -0.20 0.04 0.58 -0.75 4.29 3.95 1su9B1 GLU 79 HB2 0.12 0.05 0.09 -0.04 2.09 2.31 1su9B1 GLU 79 HB3 0.17 -0.07 -0.03 -0.04 1.99 2.01 1su9B1 GLU 79 HG2 0.23 0.10 0.05 -0.04 2.34 2.68 1su9B1 GLU 79 HG3 0.09 -0.00 0.08 -0.04 2.34 2.47 1su9B1 PHE 80 H 0.14 0.67 -0.05 -0.55 8.34 8.55 1su9B1 PHE 80 HA 0.01 -0.07 0.38 -0.75 4.62 4.20 1su9B1 PHE 80 HB2 -0.15 0.25 0.11 -0.04 3.15 3.32 1su9B1 PHE 80 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 1su9B1 PHE 80 HD2 -0.11 -0.03 -0.09 -0.04 7.28 7.02 1su9B1 PHE 80 HE2 -0.94 -0.03 -0.14 -0.04 7.38 6.23 1su9B1 PHE 80 HZ -2.06 -0.06 -0.19 -0.04 7.32 4.97 1su9B1 PRO 81 HA 0.07 0.17 0.46 -0.51 4.44 4.63 1su9B1 PRO 81 HB2 -0.15 0.00 0.03 -0.04 2.28 2.12 1su9B1 PRO 81 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1su9B1 PRO 81 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1su9B1 PRO 81 HG3 0.10 0.13 0.06 -0.04 2.03 2.29 1su9B1 PRO 81 HD2 -0.25 0.23 -0.47 -0.04 3.68 3.14 1su9B1 PRO 81 HD3 -0.04 0.11 -0.02 -0.04 3.65 3.65 1su9B1 TYR 82 H -0.19 0.31 -0.30 -0.55 8.29 7.56 1su9B1 TYR 82 HA 0.04 0.02 0.44 -0.75 4.56 4.30 1su9B1 TYR 82 HB2 0.03 0.17 0.09 -0.04 3.06 3.31 1su9B1 TYR 82 HB3 0.02 -0.14 0.01 -0.04 2.98 2.84 1su9B1 TYR 82 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 1su9B1 TYR 82 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.84 1su9B1 MET 83 H 0.07 0.62 -0.07 -0.55 8.47 8.54 1su9B1 MET 83 HA -0.16 -0.01 0.35 -0.75 4.52 3.95 1su9B1 MET 83 HB2 -0.23 0.14 0.13 -0.04 2.15 2.15 1su9B1 MET 83 HB3 -0.67 -0.04 -0.07 -0.04 2.03 1.21 1su9B1 MET 83 HG2 -0.49 -0.02 -0.07 -0.04 2.63 2.01 1su9B1 MET 83 HG3 -0.07 0.05 -0.05 -0.04 2.56 2.45 1su9B1 MET 83 HE3 -0.96 -0.00 -0.13 -0.04 2.10 0.97 1su9B1 ALA 84 H 0.16 0.63 -0.20 -0.55 8.40 8.44 1su9B1 ALA 84 HA 0.32 -0.06 0.40 -0.75 4.34 4.25 1su9B1 ALA 84 HB3 0.11 0.03 0.13 -0.04 1.41 1.64 1su9B1 ASN 85 H 0.13 0.54 -0.13 -0.55 8.53 8.53 1su9B1 ASN 85 HA 0.10 0.03 0.42 -0.75 4.76 4.55 1su9B1 ASN 85 HB2 0.11 0.10 0.16 -0.04 2.88 3.22 1su9B1 ASN 85 HB3 0.12 0.04 0.15 -0.04 2.79 3.05 1su9B1 ASN 85 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.94 1su9B1 ASN 85 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.66 1su9B1 GLN 86 H 0.13 0.57 -0.18 -0.55 8.47 8.45 1su9B1 GLN 86 HA 0.21 0.02 0.47 -0.75 4.36 4.31 1su9B1 GLN 86 HB2 0.07 0.11 0.08 -0.04 2.15 2.37 1su9B1 GLN 86 HB3 0.31 -0.03 -0.04 -0.04 2.02 2.22 1su9B1 GLN 86 HG2 0.11 0.10 0.02 -0.04 2.40 2.60 1su9B1 GLN 86 HG3 0.11 -0.07 -0.11 -0.04 2.39 2.28 1su9B1 GLN 86 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1su9B1 GLN 86 HE22 0.05 -0.02 -0.07 -0.04 7.69 7.60 1su9B1 TYR 87 H 0.23 0.57 -0.20 -0.55 8.29 8.34 1su9B1 TYR 87 HA 0.09 -0.01 0.40 -0.75 4.56 4.29 1su9B1 TYR 87 HB2 0.03 0.10 0.10 -0.04 3.06 3.25 1su9B1 TYR 87 HB3 0.11 0.15 0.10 -0.04 2.98 3.30 1su9B1 TYR 87 HD2 0.05 0.05 -0.07 -0.04 7.15 7.13 1su9B1 TYR 87 HE2 0.05 0.09 0.14 -0.04 6.85 7.08 1su9B1 LYS 88 H 0.15 0.43 -0.33 -0.55 8.42 8.12 1su9B1 LYS 88 HA -0.05 0.01 0.39 -0.75 4.32 3.92 1su9B1 LYS 88 HB2 0.06 0.22 0.12 -0.04 1.87 2.23 1su9B1 LYS 88 HB3 0.02 -0.07 0.05 -0.04 1.79 1.75 1su9B1 LYS 88 HG2 0.05 -0.06 0.06 -0.04 1.46 1.47 1su9B1 LYS 88 HG3 0.10 0.25 0.12 -0.04 1.46 1.89 1su9B1 LYS 88 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 1su9B1 LYS 88 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 1su9B1 LYS 88 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1su9B1 LYS 88 HE3 0.06 0.04 -0.06 -0.04 2.99 2.99 1su9B1 HIS 89 H 0.12 0.29 -0.44 -0.55 8.41 7.83 1su9B1 HIS 89 HA -0.13 0.10 0.72 -0.75 4.63 4.58 1su9B1 HIS 89 HB2 -0.11 -0.04 0.06 -0.04 3.26 3.13 1su9B1 HIS 89 HB3 -0.14 0.13 0.18 -0.04 3.20 3.33 1su9B1 HIS 89 HD2 -2.04 0.01 -0.12 -0.04 6.97 4.78 1su9B1 HIS 89 HE1 -0.16 -0.03 -0.02 -0.04 7.75 7.50 1su9B1 PHE 90 H 0.13 0.51 0.13 -0.55 8.34 8.56 1su9B1 PHE 90 HA -0.26 0.11 0.62 -0.75 4.62 4.34 1su9B1 PHE 90 HB2 -0.00 0.05 0.04 -0.04 3.15 3.20 1su9B1 PHE 90 HB3 -0.03 -0.00 0.00 -0.04 3.06 2.98 1su9B1 PHE 90 HD2 0.01 0.07 -0.05 -0.04 7.28 7.27 1su9B1 PHE 90 HE2 -0.04 -0.04 -0.08 -0.04 7.38 7.18 1su9B1 PHE 90 HZ -0.59 0.03 -0.04 -0.04 7.32 6.69 1su9B1 LYS 91 H -0.23 0.64 0.01 -0.55 8.42 8.29 1su9B1 LYS 91 HA -0.16 0.19 0.43 -0.75 4.32 4.04 1su9B1 LYS 91 HB2 -1.28 0.06 0.17 -0.04 1.87 0.77 1su9B1 LYS 91 HB3 -0.39 -0.00 0.12 -0.04 1.79 1.47 1su9B1 LYS 91 HG2 -0.16 -0.02 -0.22 -0.04 1.46 1.02 1su9B1 LYS 91 HG3 -0.19 -0.03 0.05 -0.04 1.46 1.24 1su9B1 LYS 91 HD2 -0.45 0.01 0.03 -0.04 1.69 1.24 1su9B1 LYS 91 HD3 -0.22 0.01 -0.00 -0.04 1.68 1.42 1su9B1 LYS 91 HE2 0.04 -0.01 0.00 -0.04 2.99 2.97 1su9B1 LYS 91 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1su9B1 SER 92 H -0.16 0.22 -0.20 -0.55 8.46 7.77 1su9B1 SER 92 HA -0.07 0.08 0.45 -0.75 4.49 4.19 1su9B1 SER 92 HB2 -0.07 -0.03 0.13 -0.04 3.95 3.94 1su9B1 SER 92 HB3 -0.09 -0.02 0.09 -0.04 3.93 3.86 1su9B1 GLN 93 H -0.09 0.34 -0.66 -0.55 8.47 7.51 1su9B1 GLN 93 HA -0.05 0.13 0.83 -0.75 4.36 4.51 1su9B1 GLN 93 HB2 -0.03 0.06 0.12 -0.04 2.15 2.26 1su9B1 GLN 93 HB3 -0.03 -0.07 0.18 -0.04 2.02 2.05 1su9B1 GLN 93 HG2 -0.17 -0.03 -0.05 -0.04 2.40 2.11 1su9B1 GLN 93 HG3 -0.35 0.15 0.01 -0.04 2.39 2.17 1su9B1 GLN 93 HE21 -0.11 -0.05 -0.01 -0.04 6.97 6.75 1su9B1 GLN 93 HE22 -0.14 -0.02 -0.00 -0.04 7.69 7.49 1su9B1 GLY 94 H -0.01 0.39 -0.16 -0.55 8.43 8.11 1su9B1 GLY 94 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 1su9B1 GLY 94 HA3 0.02 0.14 0.82 -0.51 4.01 4.48 1su9B1 VAL 95 H 0.08 0.42 0.04 -0.55 8.24 8.22 1su9B1 VAL 95 HA 0.05 0.23 1.05 -0.75 4.13 4.70 1su9B1 VAL 95 HB 0.10 -0.09 0.01 -0.04 2.12 2.09 1su9B1 VAL 95 HG13 -0.07 -0.03 -0.27 -0.04 0.97 0.56 1su9B1 VAL 95 HG23 -0.00 0.06 -0.20 -0.04 0.95 0.76 1su9B1 GLU 96 H 0.08 0.89 0.25 -0.55 8.60 9.27 1su9B1 GLU 96 HA 0.27 0.09 0.76 -0.75 4.29 4.66 1su9B1 GLU 96 HB2 0.10 0.03 -0.01 -0.04 2.09 2.17 1su9B1 GLU 96 HB3 0.08 0.07 0.04 -0.04 1.99 2.15 1su9B1 GLU 96 HG2 0.08 -0.03 -0.07 -0.04 2.34 2.28 1su9B1 GLU 96 HG3 0.08 0.02 -0.18 -0.04 2.34 2.23 1su9B1 ILE 97 H 0.06 0.20 0.21 -0.55 8.25 8.16 1su9B1 ILE 97 HA 0.00 0.26 1.02 -0.75 4.18 4.71 1su9B1 ILE 97 HB -0.56 -0.06 0.12 -0.04 1.89 1.35 1su9B1 ILE 97 HG12 -0.31 0.05 -0.05 -0.04 1.49 1.14 1su9B1 ILE 97 HG13 -0.13 0.03 -0.27 -0.04 1.21 0.81 1su9B1 ILE 97 HG23 -0.71 0.01 -0.21 -0.04 0.93 -0.03 1su9B1 ILE 97 HD13 -0.75 -0.01 -0.09 -0.04 0.88 -0.02 1su9B1 VAL 98 H -0.03 0.63 0.11 -0.55 8.24 8.41 1su9B1 VAL 98 HA 0.01 0.16 0.73 -0.75 4.13 4.29 1su9B1 VAL 98 HB 0.03 0.00 0.04 -0.04 2.12 2.15 1su9B1 VAL 98 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.68 1su9B1 VAL 98 HG23 0.10 0.00 -0.31 -0.04 0.95 0.70 1su9B1 ALA 99 H 0.05 0.72 0.14 -0.55 8.40 8.75 1su9B1 ALA 99 HA 0.00 0.13 0.82 -0.75 4.34 4.54 1su9B1 ALA 99 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 1su9B1 VAL 100 H -0.20 0.89 0.34 -0.55 8.24 8.71 1su9B1 VAL 100 HA -0.13 0.04 0.65 -0.75 4.13 3.94 1su9B1 VAL 100 HB -1.08 0.05 0.21 -0.04 2.12 1.26 1su9B1 VAL 100 HG13 -0.29 -0.03 -0.23 -0.04 0.97 0.38 1su9B1 VAL 100 HG23 -0.80 0.03 -0.12 -0.04 0.95 0.02 1su9B1 ASN 101 H -0.16 0.65 0.42 -0.55 8.53 8.89 1su9B1 ASN 101 HA -1.52 0.25 0.70 -0.75 4.76 3.43 1su9B1 ASN 101 HB2 -0.89 0.06 0.07 -0.04 2.88 2.08 1su9B1 ASN 101 HB3 -0.34 0.01 0.21 -0.04 2.79 2.63 1su9B1 ASN 101 HD21 -0.88 -0.15 -0.00 -0.04 7.03 5.96 1su9B1 ASN 101 HD22 -2.67 0.09 -0.09 -0.04 7.74 5.03 1su9B1 VAL 102 H -0.56 0.53 0.30 -0.55 8.24 7.96 1su9B1 VAL 102 HA -0.10 0.10 0.63 -0.75 4.13 4.01 1su9B1 VAL 102 HB 0.04 0.05 0.16 -0.04 2.12 2.32 1su9B1 VAL 102 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 1su9B1 VAL 102 HG23 -0.04 0.05 0.04 -0.04 0.95 0.95 1su9B1 GLY 103 H -0.13 0.21 -0.18 -0.55 8.43 7.78 1su9B1 GLY 103 HA2 -0.04 -0.01 0.15 -0.51 4.01 3.59 1su9B1 GLY 103 HA3 -0.02 0.19 0.55 -0.51 4.01 4.22 1su9B1 GLU 104 H -0.14 -0.03 -0.18 -0.55 8.60 7.70 1su9B1 GLU 104 HA 0.01 0.21 0.64 -0.75 4.29 4.40 1su9B1 GLU 104 HB2 -0.15 -0.02 -0.02 -0.04 2.09 1.86 1su9B1 GLU 104 HB3 0.01 -0.06 0.10 -0.04 1.99 1.99 1su9B1 GLU 104 HG2 0.20 0.11 -0.04 -0.04 2.34 2.56 1su9B1 GLU 104 HG3 -0.02 0.02 -0.14 -0.04 2.34 2.16 1su9B1 SER 105 H 0.02 0.11 0.16 -0.55 8.46 8.20 1su9B1 SER 105 HA 0.01 0.19 0.43 -0.75 4.49 4.36 1su9B1 SER 105 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1su9B1 SER 105 HB3 0.02 0.15 0.17 -0.04 3.93 4.22 1su9B1 LYS 106 H 0.02 0.23 0.19 -0.55 8.42 8.31 1su9B1 LYS 106 HA 0.05 0.11 0.39 -0.75 4.32 4.12 1su9B1 LYS 106 HB2 0.03 -0.02 0.13 -0.04 1.87 1.96 1su9B1 LYS 106 HB3 0.05 0.09 0.05 -0.04 1.79 1.94 1su9B1 LYS 106 HG2 0.03 0.03 0.06 -0.04 1.46 1.54 1su9B1 LYS 106 HG3 0.02 -0.03 0.12 -0.04 1.46 1.53 1su9B1 LYS 106 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 1su9B1 LYS 106 HD3 0.03 0.07 0.02 -0.04 1.68 1.75 1su9B1 LYS 106 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1su9B1 LYS 106 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1su9B1 ILE 107 H 0.04 0.07 -0.19 -0.55 8.25 7.63 1su9B1 ILE 107 HA 0.06 0.15 0.46 -0.75 4.18 4.10 1su9B1 ILE 107 HB 0.01 0.05 0.07 -0.04 1.89 1.98 1su9B1 ILE 107 HG12 0.02 0.05 -0.03 -0.04 1.49 1.49 1su9B1 ILE 107 HG13 0.06 0.00 -0.24 -0.04 1.21 1.00 1su9B1 ILE 107 HG23 0.04 -0.00 -0.02 -0.04 0.93 0.90 1su9B1 ILE 107 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 1su9B1 ALA 108 H 0.07 0.06 -0.28 -0.55 8.40 7.71 1su9B1 ALA 108 HA 0.13 0.11 0.42 -0.75 4.34 4.24 1su9B1 ALA 108 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1su9B1 VAL 109 H 0.10 0.51 -0.20 -0.55 8.24 8.10 1su9B1 VAL 109 HA 0.27 0.00 0.36 -0.75 4.13 4.01 1su9B1 VAL 109 HB 0.12 0.11 0.07 -0.04 2.12 2.38 1su9B1 VAL 109 HG13 0.32 0.00 -0.15 -0.04 0.97 1.10 1su9B1 VAL 109 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.71 1su9B1 HIS 110 H 0.23 0.58 -0.10 -0.55 8.41 8.58 1su9B1 HIS 110 HA 0.11 0.03 0.40 -0.75 4.63 4.41 1su9B1 HIS 110 HB2 0.06 0.04 0.13 -0.04 3.26 3.45 1su9B1 HIS 110 HB3 0.07 0.01 0.19 -0.04 3.20 3.42 1su9B1 HIS 110 HD2 0.03 0.02 0.00 -0.04 6.97 6.98 1su9B1 HIS 110 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 1su9B1 ASN 111 H 0.25 0.49 -0.22 -0.55 8.53 8.50 1su9B1 ASN 111 HA 0.12 0.04 0.42 -0.75 4.76 4.59 1su9B1 ASN 111 HB2 0.17 0.09 0.15 -0.04 2.88 3.25 1su9B1 ASN 111 HB3 0.11 -0.02 0.02 -0.04 2.79 2.85 1su9B1 ASN 111 HD21 0.08 -0.05 -0.01 -0.04 7.03 7.01 1su9B1 ASN 111 HD22 0.10 -0.04 -0.01 -0.04 7.74 7.75 1su9B1 PHE 112 H 0.33 0.38 -0.22 -0.55 8.34 8.28 1su9B1 PHE 112 HA 0.15 0.05 0.45 -0.75 4.62 4.52 1su9B1 PHE 112 HB2 0.23 0.01 0.11 -0.04 3.15 3.46 1su9B1 PHE 112 HB3 0.32 0.06 0.11 -0.04 3.06 3.52 1su9B1 PHE 112 HD2 0.03 0.03 -0.18 -0.04 7.28 7.11 1su9B1 PHE 112 HE2 -0.72 0.08 -0.11 -0.04 7.38 6.59 1su9B1 PHE 112 HZ -0.87 -0.05 -0.41 -0.04 7.32 5.96 1su9B1 MET 113 H 0.26 0.61 -0.08 -0.55 8.47 8.70 1su9B1 MET 113 HA 0.10 -0.02 0.34 -0.75 4.52 4.19 1su9B1 MET 113 HB2 -0.03 0.12 0.15 -0.04 2.15 2.34 1su9B1 MET 113 HB3 -0.08 0.03 -0.00 -0.04 2.03 1.93 1su9B1 MET 113 HG2 0.06 -0.04 -0.01 -0.04 2.63 2.59 1su9B1 MET 113 HG3 0.29 0.09 0.02 -0.04 2.56 2.92 1su9B1 MET 113 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.97 1su9B1 LYS 114 H -0.12 0.44 -0.25 -0.55 8.42 7.93 1su9B1 LYS 114 HA -0.14 0.05 0.45 -0.75 4.32 3.93 1su9B1 LYS 114 HB2 -0.27 0.01 0.10 -0.04 1.87 1.67 1su9B1 LYS 114 HB3 -0.12 0.07 0.15 -0.04 1.79 1.86 1su9B1 LYS 114 HG2 -0.09 0.02 -0.20 -0.04 1.46 1.15 1su9B1 LYS 114 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.34 1su9B1 LYS 114 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1su9B1 LYS 114 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1su9B1 LYS 114 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1su9B1 LYS 114 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1su9B1 SER 115 H -0.18 0.53 -0.06 -0.55 8.46 8.21 1su9B1 SER 115 HA -0.30 0.01 0.43 -0.75 4.49 3.88 1su9B1 SER 115 HB2 -0.62 0.05 0.15 -0.04 3.95 3.49 1su9B1 SER 115 HB3 -0.77 -0.06 0.07 -0.04 3.93 3.13 1su9B1 TYR 116 H -0.24 0.38 -0.36 -0.55 8.29 7.52 1su9B1 TYR 116 HA -0.17 0.23 0.96 -0.75 4.56 4.82 1su9B1 TYR 116 HB2 -0.36 0.02 0.02 -0.04 3.06 2.71 1su9B1 TYR 116 HB3 -0.16 -0.05 0.12 -0.04 2.98 2.84 1su9B1 TYR 116 HD2 -0.99 0.09 0.04 -0.04 7.15 6.25 1su9B1 TYR 116 HE2 -0.46 -0.04 -0.01 -0.04 6.85 6.30 1su9B1 GLY 117 H -0.12 0.35 -0.31 -0.55 8.43 7.80 1su9B1 GLY 117 HA2 -0.08 0.05 0.28 -0.51 4.01 3.76 1su9B1 GLY 117 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.73 1su9B1 VAL 118 H -0.13 0.47 -0.09 -0.55 8.24 7.94 1su9B1 VAL 118 HA -0.51 0.01 0.41 -0.75 4.13 3.29 1su9B1 VAL 118 HB -0.25 -0.01 0.12 -0.04 2.12 1.93 1su9B1 VAL 118 HG13 -1.24 -0.03 -0.13 -0.04 0.97 -0.46 1su9B1 VAL 118 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.77 1su9B1 ASN 119 H -0.49 0.08 0.20 -0.55 8.53 7.78 1su9B1 ASN 119 HA -0.11 0.17 0.78 -0.75 4.76 4.85 1su9B1 ASN 119 HB2 0.08 -0.03 0.15 -0.04 2.88 3.05 1su9B1 ASN 119 HB3 -0.01 0.08 -0.07 -0.04 2.79 2.76 1su9B1 ASN 119 HD21 0.22 0.29 0.06 -0.04 7.03 7.56 1su9B1 ASN 119 HD22 0.12 -0.04 -0.00 -0.04 7.74 7.78 1su9B1 PHE 120 H -1.00 0.03 0.01 -0.55 8.34 6.83 1su9B1 PHE 120 HA -0.32 0.27 0.92 -0.75 4.62 4.74 1su9B1 PHE 120 HB2 -0.68 0.10 0.07 -0.04 3.15 2.60 1su9B1 PHE 120 HB3 -1.17 0.04 -0.05 -0.04 3.06 1.83 1su9B1 PHE 120 HD2 -0.31 0.12 -0.32 -0.04 7.28 6.73 1su9B1 PHE 120 HE2 -0.54 0.06 -0.07 -0.04 7.38 6.79 1su9B1 PHE 120 HZ -1.58 -0.01 -0.05 -0.04 7.32 5.63 1su9B1 PRO 121 HA 0.05 -0.04 0.49 -0.51 4.44 4.44 1su9B1 PRO 121 HB2 0.05 0.16 0.23 -0.04 2.28 2.68 1su9B1 PRO 121 HB3 0.07 -0.05 0.06 -0.04 2.02 2.05 1su9B1 PRO 121 HG2 0.09 0.07 0.14 -0.04 2.03 2.29 1su9B1 PRO 121 HG3 0.09 0.01 0.07 -0.04 2.03 2.16 1su9B1 PRO 121 HD2 -0.12 0.23 0.31 -0.04 3.68 4.06 1su9B1 PRO 121 HD3 -0.04 0.15 0.27 -0.04 3.65 3.99 1su9B1 VAL 122 H 0.08 0.14 0.25 -0.55 8.24 8.15 1su9B1 VAL 122 HA 0.22 0.27 0.99 -0.75 4.13 4.86 1su9B1 VAL 122 HB 0.15 -0.09 0.16 -0.04 2.12 2.29 1su9B1 VAL 122 HG13 0.47 0.01 -0.09 -0.04 0.97 1.32 1su9B1 VAL 122 HG23 0.13 0.05 -0.13 -0.04 0.95 0.96 1su9B1 VAL 123 H 0.10 0.48 0.13 -0.55 8.24 8.40 1su9B1 VAL 123 HA 0.05 0.22 1.00 -0.75 4.13 4.65 1su9B1 VAL 123 HB 0.00 -0.03 -0.19 -0.04 2.12 1.86 1su9B1 VAL 123 HG13 0.07 0.00 -0.40 -0.04 0.97 0.60 1su9B1 VAL 123 HG23 -0.12 -0.01 -0.28 -0.04 0.95 0.50 1su9B1 LEU 124 H 0.00 0.53 0.22 -0.55 8.37 8.58 1su9B1 LEU 124 HA -0.08 0.16 1.04 -0.75 4.35 4.72 1su9B1 LEU 124 HB2 -0.00 0.00 0.22 -0.04 1.64 1.82 1su9B1 LEU 124 HB3 -0.03 0.01 0.02 -0.04 1.64 1.59 1su9B1 LEU 124 HG 0.03 0.05 -0.17 -0.04 1.64 1.51 1su9B1 LEU 124 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1su9B1 LEU 124 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.70 1su9B1 ASP 125 H -0.11 0.65 0.22 -0.55 8.40 8.62 1su9B1 ASP 125 HA -0.03 0.08 0.65 -0.75 4.63 4.57 1su9B1 ASP 125 HB2 -0.09 0.09 0.02 -0.04 2.71 2.69 1su9B1 ASP 125 HB3 -0.05 0.12 0.26 -0.04 2.70 2.99 1su9B1 THR 126 H -0.02 0.49 -0.15 -0.55 8.28 8.06 1su9B1 THR 126 HA -0.02 0.05 0.28 -0.75 4.39 3.95 1su9B1 THR 126 HB -0.00 0.06 0.04 -0.04 4.32 4.37 1su9B1 THR 126 HG23 -0.00 0.06 0.07 -0.04 1.22 1.30 1su9B1 ASP 127 H 0.00 -0.02 -0.18 -0.55 8.40 7.66 1su9B1 ASP 127 HA 0.00 0.34 0.97 -0.75 4.63 5.18 1su9B1 ASP 127 HB2 0.01 0.08 0.17 -0.04 2.71 2.92 1su9B1 ASP 127 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 1su9B1 ARG 128 H 0.00 0.41 -0.27 -0.55 8.46 8.05 1su9B1 ARG 128 HA 0.02 -0.04 0.29 -0.75 4.34 3.86 1su9B1 ARG 128 HB2 0.01 0.27 -0.13 -0.04 1.90 2.00 1su9B1 ARG 128 HB3 0.01 -0.03 0.15 -0.04 1.80 1.89 1su9B1 ARG 128 HG2 0.02 -0.00 -0.07 -0.04 1.67 1.58 1su9B1 ARG 128 HG3 0.01 0.04 -0.26 -0.04 1.67 1.41 1su9B1 ARG 128 HD2 0.01 0.03 -0.11 -0.04 3.22 3.10 1su9B1 ARG 128 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 1su9B1 GLN 129 H 0.02 -0.03 -0.45 -0.55 8.47 7.47 1su9B1 GLN 129 HA 0.02 0.20 0.44 -0.75 4.36 4.27 1su9B1 GLN 129 HB2 0.03 -0.11 0.06 -0.04 2.15 2.08 1su9B1 GLN 129 HB3 0.04 0.07 -0.05 -0.04 2.02 2.04 1su9B1 GLN 129 HG2 0.02 0.07 0.01 -0.04 2.40 2.46 1su9B1 GLN 129 HG3 0.02 0.03 -0.04 -0.04 2.39 2.35 1su9B1 GLN 129 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1su9B1 GLN 129 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1su9B1 VAL 130 H 0.04 -0.01 -0.11 -0.55 8.24 7.62 1su9B1 VAL 130 HA 0.13 0.19 0.41 -0.75 4.13 4.10 1su9B1 VAL 130 HB 0.03 -0.07 -0.03 -0.04 2.12 2.00 1su9B1 VAL 130 HG13 -0.11 0.05 -0.17 -0.04 0.97 0.69 1su9B1 VAL 130 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.88 1su9B1 LEU 131 H 0.08 -0.05 -0.36 -0.55 8.37 7.49 1su9B1 LEU 131 HA -0.35 0.07 0.29 -0.75 4.35 3.61 1su9B1 LEU 131 HB2 0.07 -0.09 0.04 -0.04 1.64 1.61 1su9B1 LEU 131 HB3 0.00 0.16 0.09 -0.04 1.64 1.85 1su9B1 LEU 131 HG -0.16 -0.03 -0.05 -0.04 1.64 1.36 1su9B1 LEU 131 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1su9B1 LEU 131 HD23 -0.04 0.06 -0.33 -0.04 0.89 0.54 1su9B1 ASP 132 H 0.00 0.40 -0.26 -0.55 8.40 7.99 1su9B1 ASP 132 HA -0.03 0.06 0.42 -0.75 4.63 4.32 1su9B1 ASP 132 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1su9B1 ASP 132 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.65 1su9B1 ALA 133 H 0.04 0.46 -0.14 -0.55 8.40 8.21 1su9B1 ALA 133 HA -0.02 0.00 0.39 -0.75 4.34 3.97 1su9B1 ALA 133 HB3 0.10 0.01 0.10 -0.04 1.41 1.57 1su9B1 TYR 134 H 0.07 0.38 -0.41 -0.55 8.29 7.79 1su9B1 TYR 134 HA -0.20 0.15 0.68 -0.75 4.56 4.43 1su9B1 TYR 134 HB2 -0.60 0.02 0.02 -0.04 3.06 2.46 1su9B1 TYR 134 HB3 -0.62 -0.05 0.02 -0.04 2.98 2.29 1su9B1 TYR 134 HD2 -1.18 0.01 -0.09 -0.04 7.15 5.86 1su9B1 TYR 134 HE2 -0.10 0.02 -0.11 -0.04 6.85 6.61 1su9B1 ASP 135 H -0.05 0.41 -0.53 -0.55 8.40 7.69 1su9B1 ASP 135 HA -0.03 -0.01 0.31 -0.75 4.63 4.15 1su9B1 ASP 135 HB2 -0.03 0.03 -0.18 -0.04 2.71 2.49 1su9B1 ASP 135 HB3 0.01 0.07 0.05 -0.04 2.70 2.78 1su9B1 VAL 136 H -0.12 0.40 -0.14 -0.55 8.24 7.83 1su9B1 VAL 136 HA -0.00 0.10 0.49 -0.75 4.13 3.95 1su9B1 VAL 136 HB -0.26 -0.10 -0.00 -0.04 2.12 1.73 1su9B1 VAL 136 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.60 1su9B1 VAL 136 HG23 -0.69 -0.00 -0.12 -0.04 0.95 0.10 1su9B1 SER 137 H -0.01 0.16 0.10 -0.55 8.46 8.16 1su9B1 SER 137 HA 0.00 0.16 0.87 -0.75 4.49 4.77 1su9B1 SER 137 HB2 -0.00 0.03 -0.06 -0.04 3.95 3.87 1su9B1 SER 137 HB3 -0.00 0.03 0.17 -0.04 3.93 4.08 1su9B1 PRO 138 HA 0.05 0.04 0.55 -0.51 4.44 4.56 1su9B1 PRO 138 HB2 0.02 0.12 -0.01 -0.04 2.28 2.37 1su9B1 PRO 138 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1su9B1 PRO 138 HG2 -0.01 0.09 0.07 -0.04 2.03 2.14 1su9B1 PRO 138 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1su9B1 PRO 138 HD2 -0.01 -0.02 0.24 -0.04 3.68 3.85 1su9B1 PRO 138 HD3 0.00 0.12 0.17 -0.04 3.65 3.89 1su9B1 LEU 139 H 0.09 0.15 0.18 -0.55 8.37 8.24 1su9B1 LEU 139 HA 0.07 0.13 0.79 -0.75 4.35 4.58 1su9B1 LEU 139 HB2 0.17 -0.04 0.10 -0.04 1.64 1.83 1su9B1 LEU 139 HB3 0.00 -0.11 -0.02 -0.04 1.64 1.46 1su9B1 LEU 139 HG 0.12 0.19 -0.28 -0.04 1.64 1.62 1su9B1 LEU 139 HD13 0.26 -0.04 -0.10 -0.04 0.93 1.01 1su9B1 LEU 139 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 1su9B1 PRO 140 HA 0.09 0.15 0.51 -0.51 4.44 4.68 1su9B1 PRO 140 HB2 0.11 0.05 0.00 -0.04 2.28 2.40 1su9B1 PRO 140 HB3 0.10 -0.11 0.15 -0.04 2.02 2.12 1su9B1 PRO 140 HG2 0.05 0.13 -0.11 -0.04 2.03 2.05 1su9B1 PRO 140 HG3 0.05 -0.08 -0.07 -0.04 2.03 1.90 1su9B1 PRO 140 HD2 0.03 0.13 0.35 -0.04 3.68 4.15 1su9B1 PRO 140 HD3 -0.00 -0.09 0.11 -0.04 3.65 3.63 1su9B1 THR 141 H 0.14 0.26 0.35 -0.55 8.28 8.48 1su9B1 THR 141 HA -0.08 0.30 0.86 -0.75 4.39 4.71 1su9B1 THR 141 HB 0.07 -0.12 0.10 -0.04 4.32 4.33 1su9B1 THR 141 HG23 -0.45 -0.00 -0.18 -0.04 1.22 0.54 1su9B1 THR 142 H -0.25 0.68 0.33 -0.55 8.28 8.48 1su9B1 THR 142 HA -0.11 0.29 1.23 -0.75 4.39 5.05 1su9B1 THR 142 HB -0.31 -0.05 0.08 -0.04 4.32 4.01 1su9B1 THR 142 HG23 -0.98 -0.00 -0.29 -0.04 1.22 -0.09 1su9B1 PHE 143 H 0.07 1.02 0.42 -0.55 8.34 9.29 1su9B1 PHE 143 HA -0.08 0.24 1.15 -0.75 4.62 5.17 1su9B1 PHE 143 HB2 0.05 -0.05 0.14 -0.04 3.15 3.25 1su9B1 PHE 143 HB3 0.10 0.04 -0.02 -0.04 3.06 3.13 1su9B1 PHE 143 HD2 0.15 0.03 -0.09 -0.04 7.28 7.33 1su9B1 PHE 143 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1su9B1 PHE 143 HZ 0.01 0.17 -0.10 -0.04 7.32 7.36 1su9B1 LEU 144 H -0.06 0.66 0.33 -0.55 8.37 8.76 1su9B1 LEU 144 HA -0.06 0.17 0.86 -0.75 4.35 4.57 1su9B1 LEU 144 HB2 -0.06 -0.12 0.20 -0.04 1.64 1.61 1su9B1 LEU 144 HB3 -0.02 0.09 -0.02 -0.04 1.64 1.65 1su9B1 LEU 144 HG -0.32 -0.01 -0.13 -0.04 1.64 1.15 1su9B1 LEU 144 HD13 -0.18 0.03 -0.06 -0.04 0.93 0.68 1su9B1 LEU 144 HD23 -0.18 0.01 -0.23 -0.04 0.89 0.45 1su9B1 ILE 145 H 0.05 0.70 0.34 -0.55 8.25 8.79 1su9B1 ILE 145 HA 0.07 0.27 0.93 -0.75 4.18 4.69 1su9B1 ILE 145 HB 0.07 -0.02 0.19 -0.04 1.89 2.09 1su9B1 ILE 145 HG12 0.15 0.00 -0.25 -0.04 1.49 1.35 1su9B1 ILE 145 HG13 0.15 -0.06 -0.42 -0.04 1.21 0.84 1su9B1 ILE 145 HG23 0.06 0.05 -0.25 -0.04 0.93 0.75 1su9B1 ILE 145 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 1su9B1 ASN 146 H 0.04 0.49 0.27 -0.55 8.53 8.77 1su9B1 ASN 146 HA 0.03 0.22 0.60 -0.75 4.76 4.85 1su9B1 ASN 146 HB2 0.02 0.11 0.18 -0.04 2.88 3.15 1su9B1 ASN 146 HB3 0.03 0.08 0.12 -0.04 2.79 2.97 1su9B1 ASN 146 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 1su9B1 ASN 146 HD22 0.02 0.11 0.01 -0.04 7.74 7.83 1su9B1 PRO 147 HA 0.02 0.36 0.27 -0.51 4.44 4.58 1su9B1 PRO 147 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.19 1su9B1 PRO 147 HB3 0.02 0.08 -0.19 -0.04 2.02 1.88 1su9B1 PRO 147 HG2 0.02 0.07 -0.06 -0.04 2.03 2.02 1su9B1 PRO 147 HG3 0.02 0.12 -0.19 -0.04 2.03 1.94 1su9B1 PRO 147 HD2 0.02 0.04 0.13 -0.04 3.68 3.83 1su9B1 PRO 147 HD3 0.03 0.25 0.14 -0.04 3.65 4.02 1su9B1 GLU 148 H 0.02 0.08 -0.38 -0.55 8.60 7.77 1su9B1 GLU 148 HA 0.01 0.12 0.50 -0.75 4.29 4.17 1su9B1 GLU 148 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 1su9B1 GLU 148 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1su9B1 GLU 148 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 1su9B1 GLU 148 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1su9B1 GLY 149 H 0.02 0.55 -0.42 -0.55 8.43 8.04 1su9B1 GLY 149 HA2 0.02 0.09 0.20 -0.51 4.01 3.80 1su9B1 GLY 149 HA3 0.00 0.10 0.56 -0.51 4.01 4.16 1su9B1 LYS 150 H 0.02 -0.00 -0.07 -0.55 8.42 7.81 1su9B1 LYS 150 HA 0.02 0.20 0.94 -0.75 4.32 4.72 1su9B1 LYS 150 HB2 0.02 -0.08 -0.08 -0.04 1.87 1.69 1su9B1 LYS 150 HB3 0.02 0.22 -0.11 -0.04 1.79 1.87 1su9B1 LYS 150 HG2 0.01 -0.11 -0.34 -0.04 1.46 0.98 1su9B1 LYS 150 HG3 0.01 -0.00 -0.13 -0.04 1.46 1.30 1su9B1 LYS 150 HD2 0.00 0.05 -0.35 -0.04 1.69 1.35 1su9B1 LYS 150 HD3 0.00 0.03 -0.21 -0.04 1.68 1.46 1su9B1 LYS 150 HE2 -0.00 -0.08 -0.12 -0.04 2.99 2.75 1su9B1 LYS 150 HE3 0.00 -0.03 -0.10 -0.04 2.99 2.82 1su9B1 VAL 151 H 0.04 0.82 0.28 -0.55 8.24 8.83 1su9B1 VAL 151 HA 0.09 0.14 0.67 -0.75 4.13 4.28 1su9B1 VAL 151 HB 0.08 0.10 0.14 -0.04 2.12 2.40 1su9B1 VAL 151 HG13 0.20 -0.03 -0.17 -0.04 0.97 0.93 1su9B1 VAL 151 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.96 1su9B1 VAL 152 H 0.04 0.67 0.44 -0.55 8.24 8.83 1su9B1 VAL 152 HA 0.02 0.20 0.86 -0.75 4.13 4.45 1su9B1 VAL 152 HB 0.02 -0.04 0.10 -0.04 2.12 2.15 1su9B1 VAL 152 HG13 0.02 0.03 -0.07 -0.04 0.97 0.92 1su9B1 VAL 152 HG23 0.01 0.05 -0.11 -0.04 0.95 0.86 1su9B1 LYS 153 H -0.00 0.24 0.17 -0.55 8.42 8.27 1su9B1 LYS 153 HA -0.05 0.09 0.47 -0.75 4.32 4.08 1su9B1 LYS 153 HB2 -0.06 0.17 -0.25 -0.04 1.87 1.69 1su9B1 LYS 153 HB3 -0.18 -0.08 -0.06 -0.04 1.79 1.43 1su9B1 LYS 153 HG2 -0.21 -0.00 -0.19 -0.04 1.46 1.02 1su9B1 LYS 153 HG3 -0.08 0.03 0.09 -0.04 1.46 1.46 1su9B1 LYS 153 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 1su9B1 LYS 153 HD3 -0.53 -0.05 -0.12 -0.04 1.68 0.94 1su9B1 LYS 153 HE2 0.21 -0.04 -0.05 -0.04 2.99 3.07 1su9B1 LYS 153 HE3 -0.10 -0.02 -0.06 -0.04 2.99 2.77 1su9B1 VAL 154 H -0.12 0.24 0.15 -0.55 8.24 7.95 1su9B1 VAL 154 HA -0.40 0.29 1.05 -0.75 4.13 4.31 1su9B1 VAL 154 HB -0.14 -0.04 0.14 -0.04 2.12 2.04 1su9B1 VAL 154 HG13 -0.50 -0.00 -0.12 -0.04 0.97 0.30 1su9B1 VAL 154 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 1su9B1 VAL 155 H -0.38 0.84 0.33 -0.55 8.24 8.48 1su9B1 VAL 155 HA -0.16 0.13 1.10 -0.75 4.13 4.45 1su9B1 VAL 155 HB -0.26 -0.01 0.10 -0.04 2.12 1.91 1su9B1 VAL 155 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.78 1su9B1 VAL 155 HG23 -0.58 0.01 -0.20 -0.04 0.95 0.14 1su9B1 THR 156 H -0.07 0.09 0.20 -0.55 8.28 7.94 1su9B1 THR 156 HA -0.06 0.32 1.02 -0.75 4.39 4.91 1su9B1 THR 156 HB -0.03 0.02 0.13 -0.04 4.32 4.40 1su9B1 THR 156 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.99 1su9B1 GLY 157 H -0.01 -0.06 0.08 -0.55 8.43 7.90 1su9B1 GLY 157 HA2 0.02 0.14 0.68 -0.51 4.01 4.35 1su9B1 GLY 157 HA3 0.03 0.02 0.34 -0.51 4.01 3.88 1su9B1 THR 158 H 0.05 0.06 0.13 -0.55 8.28 7.97 1su9B1 THR 158 HA 0.07 0.10 0.43 -0.75 4.39 4.24 1su9B1 THR 158 HB 0.08 0.01 0.05 -0.04 4.32 4.42 1su9B1 THR 158 HG23 0.05 0.00 0.05 -0.04 1.22 1.28 1su9B1 MET 159 H 0.13 0.20 0.13 -0.55 8.47 8.38 1su9B1 MET 159 HA 0.11 0.15 0.94 -0.75 4.52 4.96 1su9B1 MET 159 HB2 0.20 -0.02 -0.02 -0.04 2.15 2.27 1su9B1 MET 159 HB3 0.18 0.00 -0.07 -0.04 2.03 2.11 1su9B1 MET 159 HG2 0.30 0.03 -0.24 -0.04 2.63 2.68 1su9B1 MET 159 HG3 0.16 0.12 -0.38 -0.04 2.56 2.42 1su9B1 MET 159 HE3 0.24 0.00 -0.15 -0.04 2.10 2.16 1su9B1 THR 160 H 0.02 0.10 0.14 -0.55 8.28 7.99 1su9B1 THR 160 HA -0.03 0.23 0.64 -0.75 4.39 4.47 1su9B1 THR 160 HB -0.12 -0.01 0.16 -0.04 4.32 4.31 1su9B1 THR 160 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 1su9B1 GLU 161 H -0.49 0.23 0.15 -0.55 8.60 7.94 1su9B1 GLU 161 HA -0.10 0.13 0.39 -0.75 4.29 3.96 1su9B1 GLU 161 HB2 -0.75 0.06 0.14 -0.04 2.09 1.50 1su9B1 GLU 161 HB3 -0.27 0.00 0.08 -0.04 1.99 1.76 1su9B1 GLU 161 HG2 -0.03 -0.02 -0.07 -0.04 2.34 2.17 1su9B1 GLU 161 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 1su9B1 SER 162 H -0.14 0.08 -0.13 -0.55 8.46 7.73 1su9B1 SER 162 HA -0.05 0.13 0.35 -0.75 4.49 4.17 1su9B1 SER 162 HB2 -0.08 -0.06 0.02 -0.04 3.95 3.79 1su9B1 SER 162 HB3 -0.06 0.08 -0.03 -0.04 3.93 3.88 1su9B1 MET 163 H -0.09 0.02 -0.38 -0.55 8.47 7.47 1su9B1 MET 163 HA -0.30 0.11 0.44 -0.75 4.52 4.01 1su9B1 MET 163 HB2 -0.06 0.02 0.13 -0.04 2.15 2.20 1su9B1 MET 163 HB3 -0.34 0.09 -0.04 -0.04 2.03 1.70 1su9B1 MET 163 HG2 -0.15 0.09 0.02 -0.04 2.63 2.54 1su9B1 MET 163 HG3 -0.09 -0.08 0.01 -0.04 2.56 2.36 1su9B1 MET 163 HE3 0.11 0.05 0.01 -0.04 2.10 2.23 1su9B1 ILE 164 H -0.02 0.41 -0.19 -0.55 8.25 7.89 1su9B1 ILE 164 HA 0.21 0.04 0.33 -0.75 4.18 3.99 1su9B1 ILE 164 HB 0.03 0.08 0.07 -0.04 1.89 2.03 1su9B1 ILE 164 HG12 0.25 -0.00 -0.10 -0.04 1.49 1.60 1su9B1 ILE 164 HG13 0.15 0.02 -0.09 -0.04 1.21 1.25 1su9B1 ILE 164 HG23 -0.23 -0.00 -0.21 -0.04 0.93 0.45 1su9B1 ILE 164 HD13 0.19 -0.02 -0.18 -0.04 0.88 0.83 1su9B1 HIS 165 H 0.08 0.56 -0.22 -0.55 8.41 8.29 1su9B1 HIS 165 HA 0.15 0.04 0.35 -0.75 4.63 4.42 1su9B1 HIS 165 HB2 0.04 -0.01 0.06 -0.04 3.26 3.32 1su9B1 HIS 165 HB3 -0.01 0.10 0.14 -0.04 3.20 3.40 1su9B1 HIS 165 HD2 0.04 0.00 -0.18 -0.04 6.97 6.79 1su9B1 HIS 165 HE1 -0.35 0.02 -0.04 -0.04 7.75 7.34 1su9B1 ASP 166 H -0.01 0.45 -0.18 -0.55 8.40 8.12 1su9B1 ASP 166 HA 0.00 0.04 0.40 -0.75 4.63 4.32 1su9B1 ASP 166 HB2 -0.22 0.06 0.15 -0.04 2.71 2.65 1su9B1 ASP 166 HB3 -0.05 -0.02 -0.01 -0.04 2.70 2.58 1su9B1 TYR 167 H -0.13 0.58 -0.17 -0.55 8.29 8.02 1su9B1 TYR 167 HA 0.01 0.03 0.39 -0.75 4.56 4.24 1su9B1 TYR 167 HB2 0.15 0.07 0.08 -0.04 3.06 3.31 1su9B1 TYR 167 HB3 0.13 -0.03 -0.08 -0.04 2.98 2.96 1su9B1 TYR 167 HD2 0.10 -0.01 -0.14 -0.04 7.15 7.05 1su9B1 TYR 167 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.71 1su9B1 MET 168 H -0.14 0.53 -0.25 -0.55 8.47 8.07 1su9B1 MET 168 HA -0.17 0.04 0.38 -0.75 4.52 4.01 1su9B1 MET 168 HB2 -1.21 0.12 0.08 -0.04 2.15 1.09 1su9B1 MET 168 HB3 -1.65 -0.02 -0.05 -0.04 2.03 0.26 1su9B1 MET 168 HG2 -0.35 -0.03 -0.10 -0.04 2.63 2.11 1su9B1 MET 168 HG3 -0.40 0.08 -0.03 -0.04 2.56 2.16 1su9B1 MET 168 HE3 -0.82 -0.01 -0.10 -0.04 2.10 1.12 1su9B1 ASN 169 H -0.17 0.33 -0.34 -0.55 8.53 7.80 1su9B1 ASN 169 HA 0.09 0.04 0.45 -0.75 4.76 4.59 1su9B1 ASN 169 HB2 -0.01 0.09 0.18 -0.04 2.88 3.10 1su9B1 ASN 169 HB3 0.05 -0.02 -0.03 -0.04 2.79 2.75 1su9B1 ASN 169 HD21 0.13 -0.06 -0.04 -0.04 7.03 7.01 1su9B1 ASN 169 HD22 0.08 -0.04 -0.04 -0.04 7.74 7.69 1su9B1 LEU 170 H 0.02 0.28 -0.40 -0.55 8.37 7.72 1su9B1 LEU 170 HA 0.04 0.02 0.39 -0.75 4.35 4.04 1su9B1 LEU 170 HB2 0.10 0.16 0.19 -0.04 1.64 2.04 1su9B1 LEU 170 HB3 0.06 -0.04 -0.10 -0.04 1.64 1.52 1su9B1 LEU 170 HG 0.06 -0.02 0.02 -0.04 1.64 1.65 1su9B1 LEU 170 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 1su9B1 LEU 170 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.95 1su9B1 ILE 171 H -0.01 0.23 -0.49 -0.55 8.25 7.43 1su9B1 ILE 171 HA 0.02 0.18 0.87 -0.75 4.18 4.50 1su9B1 ILE 171 HB 0.03 -0.01 0.13 -0.04 1.89 1.99 1su9B1 ILE 171 HG12 0.01 0.13 -0.01 -0.04 1.49 1.58 1su9B1 ILE 171 HG13 -0.02 0.10 -0.18 -0.04 1.21 1.07 1su9B1 ILE 171 HG23 0.03 -0.05 -0.39 -0.04 0.93 0.48 1su9B1 ILE 171 HD13 0.08 -0.08 -0.24 -0.04 0.88 0.60 1su9B1 LYS 172 H 0.02 0.23 -0.35 -0.55 8.42 7.76 1su9B1 LYS 172 HA 0.05 0.05 0.45 -0.75 4.32 4.12 1su9B1 LYS 172 HB2 0.13 0.04 0.13 -0.04 1.87 2.12 1su9B1 LYS 172 HB3 0.08 0.16 0.13 -0.04 1.79 2.12 1su9B1 LYS 172 HG2 0.07 -0.16 -0.11 -0.04 1.46 1.22 1su9B1 LYS 172 HG3 0.14 0.05 0.03 -0.04 1.46 1.64 1su9B1 LYS 172 HD2 0.32 -0.05 -0.01 -0.04 1.69 1.91 1su9B1 LYS 172 HD3 0.13 0.05 0.01 -0.04 1.68 1.83 1su9B1 LYS 172 HE2 0.04 -0.10 0.02 -0.04 2.99 2.91 1su9B1 LYS 172 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 1su9B1 PRO 173 HA 0.02 0.02 0.48 -0.51 4.44 4.45 1su9B1 PRO 173 HB2 0.02 -0.05 0.15 -0.04 2.28 2.37 1su9B1 PRO 173 HB3 0.02 -0.01 0.18 -0.04 2.02 2.17 1su9B1 PRO 173 HG2 0.02 0.02 0.36 -0.04 2.03 2.39 1su9B1 PRO 173 HG3 0.03 0.02 0.24 -0.04 2.03 2.28 1su9B1 PRO 173 HD2 0.05 0.34 0.36 -0.04 3.68 4.38 1su9B1 PRO 173 HD3 0.04 0.13 0.26 -0.04 3.65 4.05 1su9B1 GLY 174 H 0.03 0.12 -0.16 -0.55 8.43 7.87 1su9B1 GLY 174 HA2 0.02 0.14 0.43 -0.51 4.01 4.08 1su9B1 GLY 174 HA3 0.02 0.01 0.16 -0.51 4.01 3.69