============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 24 1.000 -13.283 36.943 -13.867 -99.200 -91.000 HIS 30 0.900 -28.305 29.149 1.687 -99.200 -91.000 PHE 33 1.000 -22.054 35.075 1.928 -99.200 -91.000 PHE 47 1.000 -13.882 51.682 -11.863 -99.200 -91.000 TYR 58 0.840 -16.481 48.463 6.574 -99.200 -91.000 TYR 62 0.840 -9.129 41.205 5.578 -99.200 -91.000 TYR 64 0.840 -12.299 45.895 15.401 -99.200 -91.000 PHE 65 1.000 -14.551 44.877 10.910 -99.200 -91.000 PHE 71 1.000 -16.844 39.743 11.509 -99.200 -91.000 TYR 75 0.840 -16.535 36.372 1.200 -99.200 -91.000 TYR 83 0.840 -15.467 39.753 -17.639 -99.200 -91.000 TRP 88 1.040 -14.156 50.443 -7.641 -99.200 -91.000 TRP6 88 1.020 -15.661 49.684 -5.981 -99.200 -91.000 PHE 89 1.000 -12.759 45.110 -4.344 -99.200 -91.000 TYR 99 0.840 -12.821 41.010 -7.144 -99.200 -91.000 PHE 107 1.000 -27.016 38.145 -1.014 -99.200 -91.000 PHE 120 1.000 -28.378 60.523 -7.706 -99.200 -91.000 PHE 121 1.000 -30.090 59.784 -16.552 -99.200 -91.000 TRP 127 1.040 -30.307 51.028 1.811 -99.200 -91.000 TRP6 127 1.020 -30.871 53.193 1.044 -99.200 -91.000 PHE 129 1.000 -26.862 44.861 2.710 -99.200 -91.000 PHE 142 1.000 -23.829 46.866 12.312 -99.200 -91.000 HIS 149 0.900 -37.775 51.320 -5.423 -99.200 -91.000 TYR 156 0.840 -19.419 55.358 4.704 -99.200 -91.000 PHE 167 1.000 -23.695 45.052 17.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiyA1 MET 1 HA -0.09 -0.07 0.13 -0.75 4.52 3.74 1xiyA1 MET 1 HB2 -0.12 -0.07 -0.12 -0.04 2.15 1.80 1xiyA1 MET 1 HB3 -0.08 -0.03 -0.03 -0.04 2.03 1.85 1xiyA1 MET 1 HG2 -0.15 -0.03 -0.00 -0.04 2.63 2.41 1xiyA1 MET 1 HG3 -0.10 0.05 -0.08 -0.04 2.56 2.39 1xiyA1 MET 1 HE3 -0.09 -0.00 0.05 -0.04 2.10 2.02 1xiyA1 LYS 2 H -0.07 0.11 0.06 -0.55 8.42 7.97 1xiyA1 LYS 2 HA -0.09 0.19 0.83 -0.75 4.32 4.49 1xiyA1 LYS 2 HB2 -0.05 0.04 -0.01 -0.04 1.87 1.81 1xiyA1 LYS 2 HB3 -0.06 -0.10 0.14 -0.04 1.79 1.73 1xiyA1 LYS 2 HG2 -0.08 0.08 -0.15 -0.04 1.46 1.28 1xiyA1 LYS 2 HG3 -0.07 -0.04 -0.38 -0.04 1.46 0.93 1xiyA1 LYS 2 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 1xiyA1 LYS 2 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.55 1xiyA1 LYS 2 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 1xiyA1 LYS 2 HE3 -0.06 0.03 -0.07 -0.04 2.99 2.85 1xiyA1 GLU 3 H -0.06 0.08 0.11 -0.55 8.60 8.18 1xiyA1 GLU 3 HA -0.04 0.22 0.37 -0.75 4.29 4.08 1xiyA1 GLU 3 HB2 -0.05 -0.01 0.13 -0.04 2.09 2.13 1xiyA1 GLU 3 HB3 -0.03 -0.06 0.14 -0.04 1.99 1.99 1xiyA1 GLU 3 HG2 -0.02 0.01 -0.27 -0.04 2.34 2.02 1xiyA1 GLU 3 HG3 -0.01 0.12 0.10 -0.04 2.34 2.50 1xiyA1 ASN 4 H -0.02 0.50 0.28 -0.55 8.53 8.75 1xiyA1 ASN 4 HA -0.01 -0.00 0.32 -0.75 4.76 4.31 1xiyA1 ASN 4 HB2 -0.02 0.27 0.08 -0.04 2.88 3.18 1xiyA1 ASN 4 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.85 1xiyA1 ASN 4 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1xiyA1 ASN 4 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.62 1xiyA1 ASP 5 H -0.03 0.49 -0.24 -0.55 8.40 8.07 1xiyA1 ASP 5 HA -0.02 0.07 0.71 -0.75 4.63 4.64 1xiyA1 ASP 5 HB2 -0.04 0.12 0.09 -0.04 2.71 2.83 1xiyA1 ASP 5 HB3 -0.03 0.10 0.01 -0.04 2.70 2.73 1xiyA1 LEU 6 H -0.00 0.08 0.16 -0.55 8.37 8.07 1xiyA1 LEU 6 HA -0.02 0.20 0.69 -0.75 4.35 4.47 1xiyA1 LEU 6 HB2 0.05 -0.08 0.12 -0.04 1.64 1.69 1xiyA1 LEU 6 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 1xiyA1 LEU 6 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1xiyA1 LEU 6 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 1xiyA1 LEU 6 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 1xiyA1 ILE 7 H -0.00 0.58 0.22 -0.55 8.25 8.50 1xiyA1 ILE 7 HA -0.03 0.10 0.32 -0.75 4.18 3.81 1xiyA1 ILE 7 HB 0.12 -0.01 -0.02 -0.04 1.89 1.94 1xiyA1 ILE 7 HG12 -0.03 0.13 0.03 -0.04 1.49 1.58 1xiyA1 ILE 7 HG13 0.23 0.03 -0.36 -0.04 1.21 1.07 1xiyA1 ILE 7 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 1xiyA1 ILE 7 HD13 -0.38 -0.03 -0.18 -0.04 0.88 0.25 1xiyA1 PRO 8 HA -0.03 0.08 0.37 -0.51 4.44 4.35 1xiyA1 PRO 8 HB2 -0.13 -0.13 -0.07 -0.04 2.28 1.91 1xiyA1 PRO 8 HB3 -0.10 0.03 -0.01 -0.04 2.02 1.90 1xiyA1 PRO 8 HG2 -0.42 0.03 -0.18 -0.04 2.03 1.42 1xiyA1 PRO 8 HG3 -0.17 0.19 -0.09 -0.04 2.03 1.92 1xiyA1 PRO 8 HD2 -0.53 0.00 0.08 -0.04 3.68 3.19 1xiyA1 PRO 8 HD3 -0.21 0.21 0.10 -0.04 3.65 3.72 1xiyA1 ASN 9 H -0.14 0.22 0.07 -0.55 8.53 8.14 1xiyA1 ASN 9 HA -0.23 0.02 0.87 -0.75 4.76 4.67 1xiyA1 ASN 9 HB2 -1.63 0.14 0.03 -0.04 2.88 1.38 1xiyA1 ASN 9 HB3 -0.34 0.04 0.21 -0.04 2.79 2.65 1xiyA1 ASN 9 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.87 1xiyA1 ASN 9 HD22 -0.15 0.07 0.01 -0.04 7.74 7.64 1xiyA1 VAL 10 H 0.08 0.22 0.06 -0.55 8.24 8.06 1xiyA1 VAL 10 HA 0.01 0.24 0.83 -0.75 4.13 4.46 1xiyA1 VAL 10 HB 0.06 -0.02 0.02 -0.04 2.12 2.14 1xiyA1 VAL 10 HG13 0.02 0.03 -0.37 -0.04 0.97 0.61 1xiyA1 VAL 10 HG23 0.22 -0.00 -0.33 -0.04 0.95 0.79 1xiyA1 LYS 11 H 0.04 0.17 0.13 -0.55 8.42 8.20 1xiyA1 LYS 11 HA 0.04 0.22 0.64 -0.75 4.32 4.46 1xiyA1 LYS 11 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 1xiyA1 LYS 11 HB3 0.02 0.03 -0.01 -0.04 1.79 1.78 1xiyA1 LYS 11 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 1xiyA1 LYS 11 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 1xiyA1 LYS 11 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 1xiyA1 LYS 11 HD3 0.02 -0.04 -0.33 -0.04 1.68 1.30 1xiyA1 LYS 11 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 1xiyA1 LYS 11 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 1xiyA1 VAL 12 H 0.02 0.61 0.41 -0.55 8.24 8.73 1xiyA1 VAL 12 HA 0.02 0.06 0.87 -0.75 4.13 4.32 1xiyA1 VAL 12 HB -0.03 0.07 -0.01 -0.04 2.12 2.10 1xiyA1 VAL 12 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.68 1xiyA1 VAL 12 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 1xiyA1 MET 13 H -0.04 0.63 0.40 -0.55 8.47 8.92 1xiyA1 MET 13 HA -0.04 0.31 1.14 -0.75 4.52 5.18 1xiyA1 MET 13 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 1xiyA1 MET 13 HB3 -0.10 -0.10 0.21 -0.04 2.03 2.00 1xiyA1 MET 13 HG2 -0.22 0.00 -0.14 -0.04 2.63 2.23 1xiyA1 MET 13 HG3 -0.05 0.00 0.01 -0.04 2.56 2.48 1xiyA1 MET 13 HE3 0.04 0.01 -0.15 -0.04 2.10 1.95 1xiyA1 ILE 14 H -0.06 0.65 0.38 -0.55 8.25 8.67 1xiyA1 ILE 14 HA -0.16 0.21 1.04 -0.75 4.18 4.52 1xiyA1 ILE 14 HB -0.21 0.00 0.06 -0.04 1.89 1.71 1xiyA1 ILE 14 HG12 -0.07 0.11 -0.01 -0.04 1.49 1.48 1xiyA1 ILE 14 HG13 -0.06 -0.11 -0.23 -0.04 1.21 0.78 1xiyA1 ILE 14 HG23 -0.20 0.01 -0.21 -0.04 0.93 0.49 1xiyA1 ILE 14 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.62 1xiyA1 ASP 15 H -0.21 0.31 0.18 -0.55 8.40 8.12 1xiyA1 ASP 15 HA 0.27 0.19 0.92 -0.75 4.63 5.26 1xiyA1 ASP 15 HB2 0.22 0.03 0.05 -0.04 2.71 2.97 1xiyA1 ASP 15 HB3 -0.24 0.02 0.26 -0.04 2.70 2.70 1xiyA1 VAL 16 H 0.03 0.55 0.25 -0.55 8.24 8.53 1xiyA1 VAL 16 HA -0.05 0.06 0.33 -0.75 4.13 3.70 1xiyA1 VAL 16 HB -0.02 0.02 0.17 -0.04 2.12 2.24 1xiyA1 VAL 16 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1xiyA1 VAL 16 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.91 1xiyA1 ARG 17 H -0.02 0.08 -0.07 -0.55 8.46 7.90 1xiyA1 ARG 17 HA -0.03 0.14 0.41 -0.75 4.34 4.10 1xiyA1 ARG 17 HB2 -0.01 -0.10 0.29 -0.04 1.90 2.04 1xiyA1 ARG 17 HB3 -0.02 0.10 0.48 -0.04 1.80 2.32 1xiyA1 ARG 17 HG2 -0.03 0.07 -0.26 -0.04 1.67 1.41 1xiyA1 ARG 17 HG3 -0.05 -0.09 0.10 -0.04 1.67 1.59 1xiyA1 ARG 17 HD2 -0.04 -0.06 1.72 -0.04 3.22 4.79 1xiyA1 ARG 17 HD3 -0.02 0.06 -6.80 -0.04 3.22 -3.58 1xiyA1 ASN 18 H -0.07 -0.01 -0.24 -0.55 8.53 7.67 1xiyA1 ASN 18 HA -0.09 0.12 0.40 -0.75 4.76 4.43 1xiyA1 ASN 18 HB2 -0.20 -0.05 0.10 -0.04 2.88 2.69 1xiyA1 ASN 18 HB3 -0.40 0.04 0.24 -0.04 2.79 2.63 1xiyA1 ASN 18 HD21 -0.20 0.14 -0.03 -0.04 7.03 6.89 1xiyA1 ASN 18 HD22 -0.09 0.03 0.01 -0.04 7.74 7.65 1xiyA1 MET 19 H -0.17 0.52 -0.01 -0.55 8.47 8.26 1xiyA1 MET 19 HA -0.14 0.04 0.40 -0.75 4.52 4.06 1xiyA1 MET 19 HB2 -0.12 0.03 0.06 -0.04 2.15 2.08 1xiyA1 MET 19 HB3 -0.10 0.03 -0.00 -0.04 2.03 1.92 1xiyA1 MET 19 HG2 -0.30 -0.09 0.01 -0.04 2.63 2.22 1xiyA1 MET 19 HG3 -0.22 -0.06 -0.07 -0.04 2.56 2.17 1xiyA1 MET 19 HE3 -0.86 -0.02 -0.14 -0.04 2.10 1.05 1xiyA1 ASN 20 H -0.06 0.28 -0.57 -0.55 8.53 7.63 1xiyA1 ASN 20 HA -0.02 0.18 0.83 -0.75 4.76 4.99 1xiyA1 ASN 20 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 1xiyA1 ASN 20 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.89 1xiyA1 ASN 20 HD21 -0.03 -0.11 -0.04 -0.04 7.03 6.81 1xiyA1 ASN 20 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 1xiyA1 ASN 21 H -0.03 0.34 -0.47 -0.55 8.53 7.81 1xiyA1 ASN 21 HA -0.03 0.12 0.22 -0.75 4.76 4.32 1xiyA1 ASN 30 HA -0.32 -0.10 0.23 -0.75 4.76 3.82 1xiyA1 ASN 30 HB2 -0.32 0.01 0.06 -0.04 2.88 2.59 1xiyA1 ASN 30 HB3 -1.21 -0.09 -0.07 -0.04 2.79 1.38 1xiyA1 ASN 30 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1xiyA1 ASN 30 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1xiyA1 ASP 31 H -0.33 0.07 0.05 -0.55 8.40 7.64 1xiyA1 ASP 31 HA -0.14 0.28 0.99 -0.75 4.63 5.01 1xiyA1 ASP 31 HB2 -0.08 0.11 -0.03 -0.04 2.71 2.67 1xiyA1 ASP 31 HB3 -0.07 -0.17 0.23 -0.04 2.70 2.64 1xiyA1 PHE 32 H -0.13 0.26 0.00 -0.55 8.34 7.93 1xiyA1 PHE 32 HA -0.07 0.20 0.96 -0.75 4.62 4.95 1xiyA1 PHE 32 HB2 -0.07 0.03 0.08 -0.04 3.15 3.15 1xiyA1 PHE 32 HB3 -0.10 -0.02 0.04 -0.04 3.06 2.94 1xiyA1 PHE 32 HD2 -0.20 0.05 -0.04 -0.04 7.28 7.04 1xiyA1 PHE 32 HE2 -0.41 0.01 -0.07 -0.04 7.38 6.87 1xiyA1 PHE 32 HZ -0.13 0.05 -0.08 -0.04 7.32 7.12 1xiyA1 THR 33 H 0.08 0.52 0.38 -0.55 8.28 8.71 1xiyA1 THR 33 HA 0.05 0.10 0.74 -0.75 4.39 4.52 1xiyA1 THR 33 HB 0.03 0.06 -0.22 -0.04 4.32 4.14 1xiyA1 THR 33 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.07 1xiyA1 SER 34 H 0.02 0.13 0.19 -0.55 8.46 8.25 1xiyA1 SER 34 HA 0.00 0.20 0.70 -0.75 4.49 4.63 1xiyA1 SER 34 HB2 0.02 -0.02 0.09 -0.04 3.95 3.99 1xiyA1 SER 34 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 1xiyA1 ILE 35 H 0.01 0.39 0.36 -0.55 8.25 8.45 1xiyA1 ILE 35 HA 0.02 0.06 0.49 -0.75 4.18 3.99 1xiyA1 ILE 35 HB -0.01 0.16 -0.20 -0.04 1.89 1.80 1xiyA1 ILE 35 HG12 0.04 0.16 -0.12 -0.04 1.49 1.53 1xiyA1 ILE 35 HG13 0.02 -0.05 0.09 -0.04 1.21 1.23 1xiyA1 ILE 35 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.67 1xiyA1 ILE 35 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1xiyA1 ASP 36 H 0.04 0.17 0.12 -0.55 8.40 8.17 1xiyA1 ASP 36 HA 0.04 0.17 0.44 -0.75 4.63 4.52 1xiyA1 ASP 36 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 1xiyA1 ASP 36 HB3 0.05 -0.07 -0.03 -0.04 2.70 2.61 1xiyA1 THR 37 H 0.09 0.44 0.29 -0.55 8.28 8.55 1xiyA1 THR 37 HA 0.25 0.08 0.36 -0.75 4.39 4.33 1xiyA1 THR 37 HB 0.15 0.07 -0.02 -0.04 4.32 4.48 1xiyA1 THR 37 HG23 0.10 0.05 -0.02 -0.04 1.22 1.31 1xiyA1 HIS 38 H 0.19 0.05 -0.16 -0.55 8.41 7.94 1xiyA1 HIS 38 HA 0.13 0.13 0.31 -0.75 4.63 4.45 1xiyA1 HIS 38 HB2 0.07 -0.08 0.00 -0.04 3.26 3.21 1xiyA1 HIS 38 HB3 0.07 0.07 -0.05 -0.04 3.20 3.24 1xiyA1 HIS 38 HD2 0.05 -0.05 -0.28 -0.04 6.97 6.65 1xiyA1 HIS 38 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 1xiyA1 GLU 39 H 0.17 0.11 -0.51 -0.55 8.60 7.83 1xiyA1 GLU 39 HA 0.10 0.13 0.53 -0.75 4.29 4.30 1xiyA1 GLU 39 HB2 0.08 -0.09 0.04 -0.04 2.09 2.07 1xiyA1 GLU 39 HB3 0.07 0.07 0.07 -0.04 1.99 2.17 1xiyA1 GLU 39 HG2 0.04 0.07 -0.14 -0.04 2.34 2.28 1xiyA1 GLU 39 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1xiyA1 LEU 40 H 0.15 0.35 -0.09 -0.55 8.37 8.23 1xiyA1 LEU 40 HA 0.01 0.07 0.34 -0.75 4.35 4.02 1xiyA1 LEU 40 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.54 1xiyA1 LEU 40 HB3 0.21 0.03 0.05 -0.04 1.64 1.89 1xiyA1 LEU 40 HG -0.37 0.04 -0.26 -0.04 1.64 1.01 1xiyA1 LEU 40 HD13 -0.24 0.00 -0.06 -0.04 0.93 0.60 1xiyA1 LEU 40 HD23 -0.19 -0.03 -0.17 -0.04 0.89 0.47 1xiyA1 PHE 41 H 0.43 0.49 -0.25 -0.55 8.34 8.46 1xiyA1 PHE 41 HA 0.12 0.19 0.66 -0.75 4.62 4.84 1xiyA1 PHE 41 HB2 0.10 0.05 -0.06 -0.04 3.15 3.20 1xiyA1 PHE 41 HB3 0.07 -0.14 0.01 -0.04 3.06 2.96 1xiyA1 PHE 41 HD2 0.09 0.15 -0.04 -0.04 7.28 7.44 1xiyA1 PHE 41 HE2 0.02 -0.05 -0.15 -0.04 7.38 7.16 1xiyA1 PHE 41 HZ -0.00 -0.04 -0.17 -0.04 7.32 7.06 1xiyA1 ASN 42 H 0.15 0.20 -0.58 -0.55 8.53 7.75 1xiyA1 ASN 42 HA 0.07 -0.11 0.36 -0.75 4.76 4.33 1xiyA1 ASN 42 HB2 0.08 0.33 0.24 -0.04 2.88 3.49 1xiyA1 ASN 42 HB3 0.07 0.10 0.11 -0.04 2.79 3.02 1xiyA1 ASN 42 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.87 1xiyA1 ASN 42 HD22 0.03 0.04 -0.19 -0.04 7.74 7.58 1xiyA1 ASN 43 H 0.03 0.06 0.21 -0.55 8.53 8.28 1xiyA1 ASN 43 HA 0.01 -0.03 0.38 -0.75 4.76 4.37 1xiyA1 ASN 43 HB2 0.02 0.15 -0.17 -0.04 2.88 2.84 1xiyA1 ASN 43 HB3 0.01 0.01 0.23 -0.04 2.79 3.00 1xiyA1 ASN 43 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1xiyA1 ASN 43 HD22 0.00 0.02 0.08 -0.04 7.74 7.81 1xiyA1 LYS 44 H 0.04 0.18 -0.07 -0.55 8.42 8.03 1xiyA1 LYS 44 HA -0.01 0.19 0.85 -0.75 4.32 4.60 1xiyA1 LYS 44 HB2 0.01 0.05 -0.19 -0.04 1.87 1.70 1xiyA1 LYS 44 HB3 -0.04 -0.07 -0.09 -0.04 1.79 1.54 1xiyA1 LYS 44 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 1xiyA1 LYS 44 HG3 0.01 0.19 -0.44 -0.04 1.46 1.18 1xiyA1 LYS 44 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.44 1xiyA1 LYS 44 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 1xiyA1 LYS 44 HE2 0.03 0.09 -0.18 -0.04 2.99 2.90 1xiyA1 LYS 44 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.80 1xiyA1 LYS 45 H -0.04 0.23 0.21 -0.55 8.42 8.26 1xiyA1 LYS 45 HA -0.03 0.16 0.97 -0.75 4.32 4.67 1xiyA1 LYS 45 HB2 -0.14 0.01 0.09 -0.04 1.87 1.78 1xiyA1 LYS 45 HB3 -0.19 0.02 0.33 -0.04 1.79 1.91 1xiyA1 LYS 45 HG2 -0.75 -0.04 -0.19 -0.04 1.46 0.44 1xiyA1 LYS 45 HG3 -0.27 -0.05 -0.05 -0.04 1.46 1.04 1xiyA1 LYS 45 HD2 -0.30 -0.03 -0.03 -0.04 1.69 1.28 1xiyA1 LYS 45 HD3 -0.60 0.17 -0.21 -0.04 1.68 1.00 1xiyA1 LYS 45 HE2 -1.74 -0.06 -0.10 -0.04 2.99 1.06 1xiyA1 LYS 45 HE3 -0.40 -0.09 -0.07 -0.04 2.99 2.39 1xiyA1 ILE 46 H 0.12 0.88 0.34 -0.55 8.25 9.04 1xiyA1 ILE 46 HA 0.05 0.26 1.14 -0.75 4.18 4.88 1xiyA1 ILE 46 HB 0.23 -0.02 0.04 -0.04 1.89 2.11 1xiyA1 ILE 46 HG12 -0.06 -0.03 -0.40 -0.04 1.49 0.95 1xiyA1 ILE 46 HG13 -0.42 0.00 -0.16 -0.04 1.21 0.60 1xiyA1 ILE 46 HG23 -0.28 -0.02 -0.35 -0.04 0.93 0.23 1xiyA1 ILE 46 HD13 -0.63 0.02 -0.20 -0.04 0.88 0.03 1xiyA1 LEU 47 H -0.01 0.55 0.35 -0.55 8.37 8.71 1xiyA1 LEU 47 HA 0.10 0.22 0.89 -0.75 4.35 4.80 1xiyA1 LEU 47 HB2 -0.80 0.04 0.08 -0.04 1.64 0.91 1xiyA1 LEU 47 HB3 -0.40 -0.08 0.28 -0.04 1.64 1.40 1xiyA1 LEU 47 HG -0.39 -0.01 -0.19 -0.04 1.64 1.01 1xiyA1 LEU 47 HD13 -0.18 0.03 -0.08 -0.04 0.93 0.66 1xiyA1 LEU 47 HD23 -1.15 -0.01 -0.07 -0.04 0.89 -0.38 1xiyA1 LEU 48 H 0.15 0.73 0.27 -0.55 8.37 8.97 1xiyA1 LEU 48 HA 0.11 0.24 0.93 -0.75 4.35 4.87 1xiyA1 LEU 48 HB2 0.38 -0.02 -0.07 -0.04 1.64 1.88 1xiyA1 LEU 48 HB3 0.30 -0.02 0.10 -0.04 1.64 1.98 1xiyA1 LEU 48 HG 0.19 -0.00 -0.38 -0.04 1.64 1.41 1xiyA1 LEU 48 HD13 0.27 0.03 -0.17 -0.04 0.93 1.02 1xiyA1 LEU 48 HD23 0.35 -0.01 -0.16 -0.04 0.89 1.02 1xiyA1 ILE 49 H -0.02 0.79 0.43 -0.55 8.25 8.90 1xiyA1 ILE 49 HA -0.16 0.23 1.06 -0.75 4.18 4.55 1xiyA1 ILE 49 HB -0.09 -0.08 0.18 -0.04 1.89 1.86 1xiyA1 ILE 49 HG12 -0.64 0.04 -0.12 -0.04 1.49 0.73 1xiyA1 ILE 49 HG13 -0.31 0.05 -0.22 -0.04 1.21 0.68 1xiyA1 ILE 49 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.55 1xiyA1 ILE 49 HD13 -0.46 -0.02 -0.12 -0.04 0.88 0.24 1xiyA1 SER 50 H -0.46 0.81 0.39 -0.55 8.46 8.64 1xiyA1 SER 50 HA -0.21 0.22 0.95 -0.75 4.49 4.70 1xiyA1 SER 50 HB2 -1.14 -0.07 -0.01 -0.04 3.95 2.69 1xiyA1 SER 50 HB3 -1.84 -0.04 0.24 -0.04 3.93 2.25 1xiyA1 LEU 51 H -0.06 0.46 0.30 -0.55 8.37 8.53 1xiyA1 LEU 51 HA -0.10 0.22 0.95 -0.75 4.35 4.68 1xiyA1 LEU 51 HB2 0.06 -0.06 -0.09 -0.04 1.64 1.51 1xiyA1 LEU 51 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 1xiyA1 LEU 51 HG 0.02 0.03 -0.40 -0.04 1.64 1.25 1xiyA1 LEU 51 HD13 0.23 -0.01 -0.16 -0.04 0.93 0.94 1xiyA1 LEU 51 HD23 -0.05 0.09 -0.22 -0.04 0.89 0.67 1xiyA1 PRO 52 HA 0.00 0.19 0.46 -0.51 4.44 4.58 1xiyA1 PRO 52 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.19 1xiyA1 PRO 52 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 1xiyA1 PRO 52 HG2 -0.12 0.00 0.07 -0.04 2.03 1.94 1xiyA1 PRO 52 HG3 -0.11 0.14 0.05 -0.04 2.03 2.07 1xiyA1 PRO 52 HD2 -0.09 0.04 0.16 -0.04 3.68 3.75 1xiyA1 PRO 52 HD3 -0.12 0.15 0.20 -0.04 3.65 3.84 1xiyA1 GLY 53 H -0.13 0.11 -0.17 -0.55 8.43 7.70 1xiyA1 GLY 53 HA2 -0.16 -0.06 0.39 -0.51 4.01 3.67 1xiyA1 GLY 53 HA3 -0.15 0.17 0.35 -0.51 4.01 3.87 1xiyA1 ALA 54 H -0.38 0.05 0.08 -0.55 8.40 7.60 1xiyA1 ALA 54 HA -2.83 0.06 0.43 -0.75 4.34 1.24 1xiyA1 ALA 54 HB3 -0.56 0.00 0.01 -0.04 1.41 0.82 1xiyA1 PHE 55 H -3.09 0.13 0.15 -0.55 8.34 4.98 1xiyA1 PHE 55 HA -0.20 0.06 0.31 -0.75 4.62 4.04 1xiyA1 PHE 55 HB2 -0.29 0.18 -0.15 -0.04 3.15 2.85 1xiyA1 PHE 55 HB3 -0.13 0.01 0.14 -0.04 3.06 3.04 1xiyA1 PHE 55 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.03 1xiyA1 PHE 55 HE2 0.11 0.03 -0.02 -0.04 7.38 7.46 1xiyA1 PHE 55 HZ 0.15 0.01 -0.24 -0.04 7.32 7.19 1xiyA1 THR 56 H -0.35 0.23 -0.46 -0.55 8.28 7.15 1xiyA1 THR 56 HA -0.06 0.15 0.59 -0.75 4.39 4.32 1xiyA1 THR 56 HB -0.10 -0.06 0.04 -0.04 4.32 4.15 1xiyA1 THR 56 HG23 -0.13 0.03 -0.15 -0.04 1.22 0.93 1xiyA1 PRO 57 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1xiyA1 PRO 57 HB2 -0.05 -0.09 0.12 -0.04 2.28 2.22 1xiyA1 PRO 57 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1xiyA1 PRO 57 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 1xiyA1 PRO 57 HG3 -0.02 0.08 0.09 -0.04 2.03 2.15 1xiyA1 PRO 57 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 1xiyA1 PRO 57 HD3 -0.04 0.22 0.26 -0.04 3.65 4.04 1xiyA1 THR 58 H -0.07 0.14 -0.06 -0.55 8.28 7.74 1xiyA1 THR 58 HA -0.09 0.07 0.25 -0.75 4.39 3.87 1xiyA1 THR 58 HB -0.12 0.05 0.07 -0.04 4.32 4.27 1xiyA1 THR 58 HG23 -0.29 -0.00 0.06 -0.04 1.22 0.95 1xiyA1 SER 60 HA 0.13 -0.14 0.29 -0.75 4.49 4.02 1xiyA1 SER 60 HB2 0.13 0.07 -0.07 -0.04 3.95 4.03 1xiyA1 SER 60 HB3 0.17 -0.01 -0.06 -0.04 3.93 3.99 1xiyA1 THR 61 H -0.01 0.55 -0.50 -0.55 8.28 7.77 1xiyA1 THR 61 HA -0.04 0.23 1.00 -0.75 4.39 4.83 1xiyA1 THR 61 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 1xiyA1 THR 61 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1xiyA1 LYS 62 H -0.08 0.30 0.18 -0.55 8.42 8.27 1xiyA1 LYS 62 HA -0.02 0.23 1.03 -0.75 4.32 4.81 1xiyA1 LYS 62 HB2 -0.22 0.09 0.24 -0.04 1.87 1.93 1xiyA1 LYS 62 HB3 0.03 -0.07 0.03 -0.04 1.79 1.73 1xiyA1 LYS 62 HG2 0.02 0.06 -0.05 -0.04 1.46 1.46 1xiyA1 LYS 62 HG3 -0.03 -0.02 -0.27 -0.04 1.46 1.11 1xiyA1 LYS 62 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1xiyA1 LYS 62 HD3 0.19 -0.04 0.01 -0.04 1.68 1.80 1xiyA1 LYS 62 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 1xiyA1 LYS 62 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1xiyA1 MET 63 H -0.28 0.53 0.23 -0.55 8.47 8.40 1xiyA1 MET 63 HA -0.01 -0.00 0.32 -0.75 4.52 4.08 1xiyA1 MET 63 HB2 -0.41 0.02 0.09 -0.04 2.15 1.81 1xiyA1 MET 63 HB3 -0.09 -0.03 0.02 -0.04 2.03 1.89 1xiyA1 MET 63 HG2 -0.03 0.02 -0.12 -0.04 2.63 2.45 1xiyA1 MET 63 HG3 0.06 0.01 -0.35 -0.04 2.56 2.23 1xiyA1 MET 63 HE3 0.06 0.00 -0.11 -0.04 2.10 2.02 1xiyA1 ILE 64 H -0.07 0.18 -0.09 -0.55 8.25 7.73 1xiyA1 ILE 64 HA -0.03 0.03 0.38 -0.75 4.18 3.80 1xiyA1 ILE 64 HB -0.39 0.13 0.03 -0.04 1.89 1.61 1xiyA1 ILE 64 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1xiyA1 ILE 64 HG13 -0.59 0.02 -0.07 -0.04 1.21 0.53 1xiyA1 ILE 64 HG23 -0.65 0.00 -0.17 -0.04 0.93 0.08 1xiyA1 ILE 64 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 1xiyA1 PRO 65 HA -0.12 0.05 0.38 -0.51 4.44 4.24 1xiyA1 PRO 65 HB2 -0.06 0.09 -0.16 -0.04 2.28 2.10 1xiyA1 PRO 65 HB3 -0.09 0.05 0.01 -0.04 2.02 1.95 1xiyA1 PRO 65 HG2 -0.10 0.18 -0.19 -0.04 2.03 1.88 1xiyA1 PRO 65 HG3 -0.18 0.08 -0.01 -0.04 2.03 1.88 1xiyA1 PRO 65 HD2 -0.09 -0.06 -0.62 -0.04 3.68 2.87 1xiyA1 PRO 65 HD3 -0.20 0.05 -0.08 -0.04 3.65 3.38 1xiyA1 GLY 66 H -0.03 0.58 -0.36 -0.55 8.43 8.08 1xiyA1 GLY 66 HA2 -0.05 0.02 0.42 -0.51 4.01 3.88 1xiyA1 GLY 66 HA3 -0.06 0.05 0.32 -0.51 4.01 3.81 1xiyA1 TYR 67 H 0.12 0.49 -0.05 -0.55 8.29 8.30 1xiyA1 TYR 67 HA 0.04 0.03 0.49 -0.75 4.56 4.37 1xiyA1 TYR 67 HB2 -0.05 0.08 0.11 -0.04 3.06 3.16 1xiyA1 TYR 67 HB3 -0.08 -0.03 -0.05 -0.04 2.98 2.77 1xiyA1 TYR 67 HD2 -0.23 0.12 -0.02 -0.04 7.15 6.98 1xiyA1 TYR 67 HE2 -0.10 0.03 -0.06 -0.04 6.85 6.68 1xiyA1 GLU 68 H 0.04 0.60 -0.16 -0.55 8.60 8.52 1xiyA1 GLU 68 HA 0.07 -0.06 0.43 -0.75 4.29 3.98 1xiyA1 GLU 68 HB2 -0.10 0.01 0.11 -0.04 2.09 2.07 1xiyA1 GLU 68 HB3 -0.06 0.17 0.17 -0.04 1.99 2.23 1xiyA1 GLU 68 HG2 -0.11 0.11 0.03 -0.04 2.34 2.33 1xiyA1 GLU 68 HG3 -0.05 0.04 -0.13 -0.04 2.34 2.16 1xiyA1 GLU 69 H 0.01 0.50 -0.21 -0.55 8.60 8.35 1xiyA1 GLU 69 HA 0.02 0.03 0.43 -0.75 4.29 4.02 1xiyA1 GLU 69 HB2 -0.02 0.06 0.14 -0.04 2.09 2.24 1xiyA1 GLU 69 HB3 -0.01 0.13 0.13 -0.04 1.99 2.19 1xiyA1 GLU 69 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 1xiyA1 GLU 69 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.14 1xiyA1 GLU 70 H 0.09 0.31 -0.41 -0.55 8.60 8.05 1xiyA1 GLU 70 HA 0.10 0.13 0.81 -0.75 4.29 4.58 1xiyA1 GLU 70 HB2 0.20 0.08 0.08 -0.04 2.09 2.41 1xiyA1 GLU 70 HB3 0.16 -0.09 0.15 -0.04 1.99 2.17 1xiyA1 GLU 70 HG2 -0.04 0.11 -0.05 -0.04 2.34 2.33 1xiyA1 GLU 70 HG3 -0.09 -0.07 -0.03 -0.04 2.34 2.11 1xiyA1 TYR 71 H 0.27 0.45 -0.43 -0.55 8.29 8.03 1xiyA1 TYR 71 HA 0.19 0.03 0.34 -0.75 4.56 4.37 1xiyA1 TYR 71 HB2 0.06 0.17 0.22 -0.04 3.06 3.47 1xiyA1 TYR 71 HB3 0.07 -0.03 0.12 -0.04 2.98 3.10 1xiyA1 TYR 71 HD2 0.04 -0.00 -0.09 -0.04 7.15 7.06 1xiyA1 TYR 71 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.78 1xiyA1 ASP 72 H 0.22 0.21 -0.16 -0.55 8.40 8.12 1xiyA1 ASP 72 HA 0.06 0.04 0.44 -0.75 4.63 4.41 1xiyA1 ASP 72 HB2 0.11 0.04 0.06 -0.04 2.71 2.88 1xiyA1 ASP 72 HB3 0.07 -0.00 -0.00 -0.04 2.70 2.73 1xiyA1 TYR 73 H 0.18 0.21 -0.25 -0.55 8.29 7.87 1xiyA1 TYR 73 HA -0.09 -0.01 0.37 -0.75 4.56 4.08 1xiyA1 TYR 73 HB2 -0.12 -0.04 0.10 -0.04 3.06 2.95 1xiyA1 TYR 73 HB3 -0.21 0.23 0.12 -0.04 2.98 3.08 1xiyA1 TYR 73 HD2 -0.93 -0.01 -0.09 -0.04 7.15 6.08 1xiyA1 TYR 73 HE2 -0.37 0.00 -0.07 -0.04 6.85 6.38 1xiyA1 PHE 74 H 0.19 0.35 -0.35 -0.55 8.34 7.98 1xiyA1 PHE 74 HA -0.18 0.13 0.57 -0.75 4.62 4.39 1xiyA1 PHE 74 HB2 -0.28 0.09 0.08 -0.04 3.15 3.01 1xiyA1 PHE 74 HB3 -0.61 -0.03 -0.08 -0.04 3.06 2.30 1xiyA1 PHE 74 HD2 -0.40 0.15 -0.07 -0.04 7.28 6.91 1xiyA1 PHE 74 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.24 1xiyA1 PHE 74 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.25 1xiyA1 ILE 75 H -0.10 0.49 0.07 -0.55 8.25 8.16 1xiyA1 ILE 75 HA 0.04 0.24 0.42 -0.75 4.18 4.13 1xiyA1 ILE 75 HB -0.21 -0.08 0.09 -0.04 1.89 1.65 1xiyA1 ILE 75 HG12 -0.47 -0.02 -0.11 -0.04 1.49 0.84 1xiyA1 ILE 75 HG13 -0.15 0.15 -0.38 -0.04 1.21 0.78 1xiyA1 ILE 75 HG23 0.01 0.03 -0.18 -0.04 0.93 0.75 1xiyA1 ILE 75 HD13 -0.77 -0.05 -0.13 -0.04 0.88 -0.10 1xiyA1 LYS 76 H -0.02 0.35 0.09 -0.55 8.42 8.29 1xiyA1 LYS 76 HA -0.01 0.16 0.67 -0.75 4.32 4.39 1xiyA1 LYS 76 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1xiyA1 LYS 76 HB3 0.00 -0.01 0.00 -0.04 1.79 1.74 1xiyA1 LYS 76 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 1xiyA1 LYS 76 HG3 0.03 -0.05 0.03 -0.04 1.46 1.42 1xiyA1 LYS 76 HD2 0.04 -0.05 0.02 -0.04 1.69 1.67 1xiyA1 LYS 76 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 1xiyA1 LYS 76 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 1xiyA1 LYS 76 HE3 0.09 -0.01 0.00 -0.04 2.99 3.02 1xiyA1 GLU 77 H -0.08 0.29 0.03 -0.55 8.60 8.29 1xiyA1 GLU 77 HA -0.07 0.05 0.47 -0.75 4.29 3.99 1xiyA1 GLU 77 HB2 -0.30 0.25 0.21 -0.04 2.09 2.20 1xiyA1 GLU 77 HB3 -0.17 -0.01 0.07 -0.04 1.99 1.84 1xiyA1 GLU 77 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.28 1xiyA1 GLU 77 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1xiyA1 ASN 78 H -0.13 0.17 -0.38 -0.55 8.53 7.65 1xiyA1 ASN 78 HA -0.09 0.21 0.99 -0.75 4.76 5.12 1xiyA1 ASN 78 HB2 -0.07 0.03 0.19 -0.04 2.88 2.99 1xiyA1 ASN 78 HB3 0.16 -0.08 0.17 -0.04 2.79 3.00 1xiyA1 ASN 78 HD21 -1.22 -0.08 -0.13 -0.04 7.03 5.56 1xiyA1 ASN 78 HD22 -1.44 0.39 -0.06 -0.04 7.74 6.59 1xiyA1 ASN 79 H -0.02 0.17 -0.43 -0.55 8.53 7.70 1xiyA1 ASN 79 HA -0.02 0.22 0.34 -0.75 4.76 4.56 1xiyA1 ASN 79 HB2 -0.11 0.11 -0.08 -0.04 2.88 2.77 1xiyA1 ASN 79 HB3 -0.07 -0.09 0.17 -0.04 2.79 2.76 1xiyA1 ASN 79 HD21 -0.05 -0.02 -0.11 -0.04 7.03 6.82 1xiyA1 ASN 79 HD22 -0.06 0.04 -0.26 -0.04 7.74 7.41 1xiyA1 PHE 80 H 0.28 0.53 -0.16 -0.55 8.34 8.44 1xiyA1 PHE 80 HA -0.02 0.03 0.58 -0.75 4.62 4.46 1xiyA1 PHE 80 HB2 -0.01 -0.08 -0.45 -0.04 3.15 2.57 1xiyA1 PHE 80 HB3 -0.07 -0.06 -0.05 -0.04 3.06 2.84 1xiyA1 PHE 80 HD2 0.03 0.10 -0.20 -0.04 7.28 7.17 1xiyA1 PHE 80 HE2 0.13 0.01 -0.15 -0.04 7.38 7.34 1xiyA1 PHE 80 HZ 0.24 -0.04 -0.08 -0.04 7.32 7.40 1xiyA1 ASP 81 H 0.02 0.54 0.42 -0.55 8.40 8.83 1xiyA1 ASP 81 HA 0.00 0.14 0.66 -0.75 4.63 4.68 1xiyA1 ASP 81 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.74 1xiyA1 ASP 81 HB3 -0.02 0.01 0.09 -0.04 2.70 2.73 1xiyA1 ASP 82 H -0.01 0.28 0.15 -0.55 8.40 8.27 1xiyA1 ASP 82 HA -0.03 0.09 0.33 -0.75 4.63 4.26 1xiyA1 ASP 82 HB2 -0.06 0.14 -0.58 -0.04 2.71 2.17 1xiyA1 ASP 82 HB3 -0.47 -0.09 -0.19 -0.04 2.70 1.91 1xiyA1 ILE 83 H 0.14 0.29 0.16 -0.55 8.25 8.28 1xiyA1 ILE 83 HA -0.16 0.22 1.06 -0.75 4.18 4.55 1xiyA1 ILE 83 HB 0.20 -0.07 0.14 -0.04 1.89 2.12 1xiyA1 ILE 83 HG12 -0.40 0.05 -0.03 -0.04 1.49 1.07 1xiyA1 ILE 83 HG13 -0.26 -0.05 -0.22 -0.04 1.21 0.64 1xiyA1 ILE 83 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 1xiyA1 ILE 83 HD13 -0.09 -0.01 -0.06 -0.04 0.88 0.69 1xiyA1 TYR 84 H -0.03 0.51 0.24 -0.55 8.29 8.47 1xiyA1 TYR 84 HA -0.05 0.26 1.06 -0.75 4.56 5.08 1xiyA1 TYR 84 HB2 -0.04 -0.05 -0.02 -0.04 3.06 2.91 1xiyA1 TYR 84 HB3 -0.09 -0.01 -0.15 -0.04 2.98 2.69 1xiyA1 TYR 84 HD2 -0.41 0.04 -0.25 -0.04 7.15 6.49 1xiyA1 TYR 84 HE2 -0.38 0.10 -0.15 -0.04 6.85 6.38 1xiyA1 CYS 85 H 0.09 0.77 0.39 -0.55 8.50 9.20 1xiyA1 CYS 85 HA 0.05 0.25 1.02 -0.75 4.58 5.15 1xiyA1 CYS 85 HB2 0.20 -0.01 -0.01 -0.04 2.97 3.10 1xiyA1 CYS 85 HB3 0.25 -0.00 0.12 -0.04 2.97 3.29 1xiyA1 ILE 86 H 0.02 0.82 0.38 -0.55 8.25 8.92 1xiyA1 ILE 86 HA 0.01 0.29 1.12 -0.75 4.18 4.85 1xiyA1 ILE 86 HB -0.01 -0.01 -0.17 -0.04 1.89 1.65 1xiyA1 ILE 86 HG12 0.03 -0.02 -0.12 -0.04 1.49 1.34 1xiyA1 ILE 86 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.21 1xiyA1 ILE 86 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 1xiyA1 ILE 86 HD13 -0.27 -0.03 -0.14 -0.04 0.88 0.40 1xiyA1 THR 87 H 0.03 0.46 0.40 -0.55 8.28 8.62 1xiyA1 THR 87 HA 0.03 0.28 0.72 -0.75 4.39 4.67 1xiyA1 THR 87 HB -0.01 0.15 0.11 -0.04 4.32 4.52 1xiyA1 THR 87 HG23 0.10 0.00 -0.28 -0.04 1.22 1.00 1xiyA1 ASN 88 H 0.03 0.32 0.14 -0.55 8.53 8.48 1xiyA1 ASN 88 HA 0.04 0.11 0.77 -0.75 4.76 4.93 1xiyA1 ASN 88 HB2 0.05 0.04 0.17 -0.04 2.88 3.10 1xiyA1 ASN 88 HB3 0.07 -0.11 0.06 -0.04 2.79 2.77 1xiyA1 ASN 88 HD21 0.05 0.57 0.14 -0.04 7.03 7.74 1xiyA1 ASN 88 HD22 0.06 -0.13 -0.03 -0.04 7.74 7.60 1xiyA1 ASN 89 H 0.00 -0.02 -0.37 -0.55 8.53 7.59 1xiyA1 ASN 89 HA 0.00 0.17 0.57 -0.75 4.76 4.74 1xiyA1 ASN 89 HB2 -0.01 -0.03 -0.05 -0.04 2.88 2.75 1xiyA1 ASN 89 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.78 1xiyA1 ASN 89 HD21 -0.08 0.12 0.06 -0.04 7.03 7.09 1xiyA1 ASN 89 HD22 -0.02 0.00 0.07 -0.04 7.74 7.75 1xiyA1 ASP 90 H 0.02 0.13 0.17 -0.55 8.40 8.17 1xiyA1 ASP 90 HA -0.00 0.12 0.55 -0.75 4.63 4.54 1xiyA1 ASP 90 HB2 0.12 -0.04 0.15 -0.04 2.71 2.89 1xiyA1 ASP 90 HB3 0.06 0.18 0.14 -0.04 2.70 3.03 1xiyA1 ILE 91 H -0.15 0.20 0.15 -0.55 8.25 7.90 1xiyA1 ILE 91 HA -0.23 0.11 0.28 -0.75 4.18 3.59 1xiyA1 ILE 91 HB -0.41 0.02 0.07 -0.04 1.89 1.53 1xiyA1 ILE 91 HG12 -1.18 0.06 -0.16 -0.04 1.49 0.16 1xiyA1 ILE 91 HG13 -0.81 -0.02 -0.05 -0.04 1.21 0.29 1xiyA1 ILE 91 HG23 -1.18 0.02 -0.08 -0.04 0.93 -0.35 1xiyA1 ILE 91 HD13 -0.09 0.02 -0.14 -0.04 0.88 0.63 1xiyA1 TYR 92 H 0.02 0.07 -0.25 -0.55 8.29 7.57 1xiyA1 TYR 92 HA 0.02 0.14 0.41 -0.75 4.56 4.38 1xiyA1 TYR 92 HB2 0.01 -0.04 0.04 -0.04 3.06 3.04 1xiyA1 TYR 92 HB3 0.07 0.10 -0.01 -0.04 2.98 3.09 1xiyA1 TYR 92 HD2 0.09 -0.03 0.02 -0.04 7.15 7.19 1xiyA1 TYR 92 HE2 0.14 0.04 -0.00 -0.04 6.85 6.99 1xiyA1 VAL 93 H 0.12 0.08 -0.17 -0.55 8.24 7.71 1xiyA1 VAL 93 HA 0.19 0.13 0.42 -0.75 4.13 4.12 1xiyA1 VAL 93 HB 0.06 0.01 0.09 -0.04 2.12 2.24 1xiyA1 VAL 93 HG13 0.16 0.02 -0.12 -0.04 0.97 0.99 1xiyA1 VAL 93 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 1xiyA1 LEU 94 H -0.04 0.34 -0.29 -0.55 8.37 7.84 1xiyA1 LEU 94 HA 0.13 0.03 0.36 -0.75 4.35 4.12 1xiyA1 LEU 94 HB2 -0.25 0.03 -0.01 -0.04 1.64 1.37 1xiyA1 LEU 94 HB3 -0.45 0.02 -0.14 -0.04 1.64 1.02 1xiyA1 LEU 94 HG -0.02 0.04 -0.20 -0.04 1.64 1.42 1xiyA1 LEU 94 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.55 1xiyA1 LEU 94 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.91 1xiyA1 LYS 95 H -0.27 0.53 -0.15 -0.55 8.42 7.97 1xiyA1 LYS 95 HA -0.72 0.04 0.37 -0.75 4.32 3.26 1xiyA1 LYS 95 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1xiyA1 LYS 95 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 1xiyA1 LYS 95 HG2 0.10 0.03 -0.28 -0.04 1.46 1.27 1xiyA1 LYS 95 HG3 0.17 -0.01 0.00 -0.04 1.46 1.58 1xiyA1 LYS 95 HD2 0.36 -0.07 -0.03 -0.04 1.69 1.91 1xiyA1 LYS 95 HD3 0.24 0.01 -0.04 -0.04 1.68 1.85 1xiyA1 LYS 95 HE2 0.11 0.03 -0.07 -0.04 2.99 3.02 1xiyA1 LYS 95 HE3 0.13 0.00 -0.07 -0.04 2.99 3.01 1xiyA1 SER 96 H 0.09 0.42 -0.22 -0.55 8.46 8.20 1xiyA1 SER 96 HA 0.13 0.06 0.43 -0.75 4.49 4.35 1xiyA1 SER 96 HB2 0.18 0.00 0.11 -0.04 3.95 4.20 1xiyA1 SER 96 HB3 0.30 0.05 0.12 -0.04 3.93 4.36 1xiyA1 TRP 97 H 0.24 0.49 -0.21 -0.55 7.97 7.94 1xiyA1 TRP 97 HA -0.62 0.06 0.48 -0.75 4.62 3.78 1xiyA1 TRP 97 HB2 -0.62 0.03 0.11 -0.04 3.23 2.71 1xiyA1 TRP 97 HB3 -0.17 0.06 0.17 -0.04 3.23 3.25 1xiyA1 TRP 97 HD1 -1.29 0.08 0.08 -0.04 7.22 6.06 1xiyA1 TRP 97 HE1 -0.32 0.19 0.05 -0.04 10.20 10.09 1xiyA1 TRP 97 HE3 0.08 0.02 -0.04 -0.04 7.59 7.61 1xiyA1 TRP 97 HZ2 -0.17 0.25 0.03 -0.04 7.44 7.51 1xiyA1 TRP 97 HZ3 0.11 -0.01 -0.14 -0.04 7.13 7.05 1xiyA1 TRP 97 HH2 -0.08 -0.01 -0.13 -0.04 7.19 6.93 1xiyA1 PHE 98 H 0.15 0.64 -0.05 -0.55 8.34 8.53 1xiyA1 PHE 98 HA -0.52 0.00 0.40 -0.75 4.62 3.75 1xiyA1 PHE 98 HB2 -0.31 0.10 0.13 -0.04 3.15 3.04 1xiyA1 PHE 98 HB3 -0.08 0.07 -0.04 -0.04 3.06 2.98 1xiyA1 PHE 98 HD2 -0.14 0.05 -0.07 -0.04 7.28 7.08 1xiyA1 PHE 98 HE2 -0.08 0.01 -0.22 -0.04 7.38 7.05 1xiyA1 PHE 98 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.03 1xiyA1 LYS 99 H 0.05 0.39 -0.34 -0.55 8.42 7.96 1xiyA1 LYS 99 HA 0.02 0.08 0.50 -0.75 4.32 4.16 1xiyA1 LYS 99 HB2 0.07 0.02 0.11 -0.04 1.87 2.03 1xiyA1 LYS 99 HB3 0.08 0.11 0.17 -0.04 1.79 2.10 1xiyA1 LYS 99 HG2 0.04 0.02 -0.17 -0.04 1.46 1.31 1xiyA1 LYS 99 HG3 0.04 -0.01 0.05 -0.04 1.46 1.49 1xiyA1 LYS 99 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 1xiyA1 LYS 99 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.70 1xiyA1 LYS 99 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1xiyA1 LYS 99 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1xiyA1 SER 100 H 0.02 0.45 -0.10 -0.55 8.46 8.29 1xiyA1 SER 100 HA 0.04 0.02 0.41 -0.75 4.49 4.20 1xiyA1 SER 100 HB2 0.17 -0.06 0.11 -0.04 3.95 4.13 1xiyA1 SER 100 HB3 0.23 0.04 0.17 -0.04 3.93 4.33 1xiyA1 MET 101 H -0.26 0.27 -0.42 -0.55 8.47 7.50 1xiyA1 MET 101 HA -0.17 0.14 0.71 -0.75 4.52 4.44 1xiyA1 MET 101 HB2 -0.64 -0.02 0.05 -0.04 2.15 1.50 1xiyA1 MET 101 HB3 -0.42 -0.05 0.07 -0.04 2.03 1.59 1xiyA1 MET 101 HG2 -0.29 0.08 0.01 -0.04 2.63 2.39 1xiyA1 MET 101 HG3 -0.69 0.07 -0.01 -0.04 2.56 1.89 1xiyA1 MET 101 HE3 -2.34 -0.02 -0.15 -0.04 2.10 -0.46 1xiyA1 ASP 102 H -0.12 0.28 -0.43 -0.55 8.40 7.58 1xiyA1 ASP 102 HA -0.06 0.06 0.35 -0.75 4.63 4.22 1xiyA1 ASP 102 HB2 -0.05 0.01 -0.17 -0.04 2.71 2.45 1xiyA1 ASP 102 HB3 -0.08 0.12 0.12 -0.04 2.70 2.82 1xiyA1 ILE 103 H -0.18 0.48 0.01 -0.55 8.25 8.00 1xiyA1 ILE 103 HA -0.16 0.06 0.56 -0.75 4.18 3.88 1xiyA1 ILE 103 HB -0.13 -0.00 0.03 -0.04 1.89 1.74 1xiyA1 ILE 103 HG12 -0.61 0.06 -0.06 -0.04 1.49 0.83 1xiyA1 ILE 103 HG13 -1.22 -0.08 -0.05 -0.04 1.21 -0.19 1xiyA1 ILE 103 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.75 1xiyA1 ILE 103 HD13 -0.36 0.03 -0.16 -0.04 0.88 0.34 1xiyA1 LYS 104 H -0.09 -0.10 0.24 -0.55 8.42 7.91 1xiyA1 LYS 104 HA -0.00 0.22 0.84 -0.75 4.32 4.62 1xiyA1 LYS 104 HB2 -0.04 0.02 0.08 -0.04 1.87 1.88 1xiyA1 LYS 104 HB3 -0.04 0.08 -0.18 -0.04 1.79 1.61 1xiyA1 LYS 104 HG2 -0.08 0.01 0.05 -0.04 1.46 1.40 1xiyA1 LYS 104 HG3 -0.11 -0.01 -0.11 -0.04 1.46 1.19 1xiyA1 LYS 104 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 1xiyA1 LYS 104 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1xiyA1 LYS 104 HE2 -0.04 0.02 0.01 -0.04 2.99 2.93 1xiyA1 LYS 104 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1xiyA1 LYS 105 H -0.16 -0.17 0.21 -0.55 8.42 7.75 1xiyA1 LYS 105 HA -0.30 0.30 1.00 -0.75 4.32 4.56 1xiyA1 LYS 105 HB2 -0.65 -0.07 0.18 -0.04 1.87 1.30 1xiyA1 LYS 105 HB3 -2.04 0.02 0.04 -0.04 1.79 -0.23 1xiyA1 LYS 105 HG2 -0.33 0.09 -0.05 -0.04 1.46 1.13 1xiyA1 LYS 105 HG3 -0.24 -0.09 -0.08 -0.04 1.46 1.01 1xiyA1 LYS 105 HD2 -0.17 0.08 0.08 -0.04 1.69 1.64 1xiyA1 LYS 105 HD3 -0.26 -0.04 0.01 -0.04 1.68 1.36 1xiyA1 LYS 105 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 1xiyA1 LYS 105 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1xiyA1 ILE 106 H -0.09 -0.08 0.14 -0.55 8.25 7.67 1xiyA1 ILE 106 HA 0.16 0.15 0.56 -0.75 4.18 4.30 1xiyA1 ILE 106 HB 0.16 -0.08 0.05 -0.04 1.89 1.98 1xiyA1 ILE 106 HG12 0.17 0.05 -0.04 -0.04 1.49 1.63 1xiyA1 ILE 106 HG13 0.08 -0.08 0.03 -0.04 1.21 1.21 1xiyA1 ILE 106 HG23 0.24 0.02 -0.23 -0.04 0.93 0.92 1xiyA1 ILE 106 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.73 1xiyA1 LYS 107 H 0.17 0.53 0.41 -0.55 8.42 8.97 1xiyA1 LYS 107 HA -0.23 0.15 0.70 -0.75 4.32 4.18 1xiyA1 LYS 107 HB2 -0.05 -0.08 0.04 -0.04 1.87 1.74 1xiyA1 LYS 107 HB3 -0.33 -0.07 -0.00 -0.04 1.79 1.34 1xiyA1 LYS 107 HG2 0.17 0.04 0.11 -0.04 1.46 1.74 1xiyA1 LYS 107 HG3 0.11 0.00 0.02 -0.04 1.46 1.54 1xiyA1 LYS 107 HD2 -0.15 -0.04 -0.24 -0.04 1.69 1.22 1xiyA1 LYS 107 HD3 -0.06 0.03 -0.39 -0.04 1.68 1.23 1xiyA1 LYS 107 HE2 0.01 0.05 0.06 -0.04 2.99 3.07 1xiyA1 LYS 107 HE3 -0.03 0.01 0.05 -0.04 2.99 2.97 1xiyA1 TYR 108 H -1.01 0.14 0.14 -0.55 8.29 7.01 1xiyA1 TYR 108 HA -0.28 0.29 1.13 -0.75 4.56 4.95 1xiyA1 TYR 108 HB2 -0.43 -0.03 -0.07 -0.04 3.06 2.48 1xiyA1 TYR 108 HB3 -1.42 0.05 -0.09 -0.04 2.98 1.47 1xiyA1 TYR 108 HD2 -0.92 0.03 -0.14 -0.04 7.15 6.09 1xiyA1 TYR 108 HE2 -0.15 0.03 -0.02 -0.04 6.85 6.67 1xiyA1 ILE 109 H -0.04 0.85 0.42 -0.55 8.25 8.93 1xiyA1 ILE 109 HA -0.15 0.20 1.05 -0.75 4.18 4.52 1xiyA1 ILE 109 HB -0.08 -0.02 0.05 -0.04 1.89 1.80 1xiyA1 ILE 109 HG12 -0.36 0.03 -0.19 -0.04 1.49 0.93 1xiyA1 ILE 109 HG13 -0.30 -0.02 -0.39 -0.04 1.21 0.45 1xiyA1 ILE 109 HG23 -0.10 -0.02 -0.27 -0.04 0.93 0.50 1xiyA1 ILE 109 HD13 -0.18 0.00 -0.22 -0.04 0.88 0.44 1xiyA1 SER 110 H -0.08 0.77 0.33 -0.55 8.46 8.93 1xiyA1 SER 110 HA -0.02 0.26 0.93 -0.75 4.49 4.90 1xiyA1 SER 110 HB2 -0.09 -0.01 -0.11 -0.04 3.95 3.69 1xiyA1 SER 110 HB3 -0.10 0.00 0.28 -0.04 3.93 4.07 1xiyA1 ASP 111 H 0.01 0.80 0.29 -0.55 8.40 8.95 1xiyA1 ASP 111 HA 0.04 0.07 0.74 -0.75 4.63 4.73 1xiyA1 ASP 111 HB2 0.06 0.07 0.02 -0.04 2.71 2.82 1xiyA1 ASP 111 HB3 0.08 0.18 0.02 -0.04 2.70 2.95 1xiyA1 GLY 112 H 0.00 0.26 -0.74 -0.55 8.43 7.40 1xiyA1 GLY 112 HA2 0.02 0.26 0.07 -0.51 4.01 3.85 1xiyA1 GLY 112 HA3 0.01 -0.03 0.20 -0.51 4.01 3.68 1xiyA1 ASN 113 H 0.04 0.02 -0.29 -0.55 8.53 7.75 1xiyA1 ASN 113 HA 0.03 0.27 0.80 -0.75 4.76 5.12 1xiyA1 ASN 113 HB2 0.04 -0.09 0.05 -0.04 2.88 2.84 1xiyA1 ASN 113 HB3 0.03 0.07 0.15 -0.04 2.79 3.00 1xiyA1 ASN 113 HD21 0.03 0.01 -0.03 -0.04 7.03 6.99 1xiyA1 ASN 113 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 1xiyA1 SER 114 H 0.06 0.59 -0.21 -0.55 8.46 8.35 1xiyA1 SER 114 HA 0.09 0.03 0.29 -0.75 4.49 4.15 1xiyA1 SER 114 HB2 0.05 0.26 -0.00 -0.04 3.95 4.21 1xiyA1 SER 114 HB3 0.07 -0.09 0.11 -0.04 3.93 3.97 1xiyA1 SER 115 H 0.08 0.00 -0.48 -0.55 8.46 7.51 1xiyA1 SER 115 HA 0.05 0.17 0.30 -0.75 4.49 4.25 1xiyA1 SER 115 HB2 0.09 -0.04 0.04 -0.04 3.95 4.01 1xiyA1 SER 115 HB3 0.06 0.04 -0.02 -0.04 3.93 3.96 1xiyA1 PHE 116 H 0.24 0.05 -0.14 -0.55 8.34 7.94 1xiyA1 PHE 116 HA 0.03 0.13 0.32 -0.75 4.62 4.34 1xiyA1 PHE 116 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.11 1xiyA1 PHE 116 HB3 0.07 -0.07 -0.01 -0.04 3.06 3.01 1xiyA1 PHE 116 HD2 0.07 -0.04 -0.22 -0.04 7.28 7.04 1xiyA1 PHE 116 HE2 0.05 0.07 -0.14 -0.04 7.38 7.31 1xiyA1 PHE 116 HZ -0.04 0.04 -0.14 -0.04 7.32 7.14 1xiyA1 THR 117 H 0.26 0.03 -0.26 -0.55 8.28 7.77 1xiyA1 THR 117 HA 0.18 0.13 0.24 -0.75 4.39 4.18 1xiyA1 THR 117 HB 0.14 0.05 -0.07 -0.04 4.32 4.40 1xiyA1 THR 117 HG23 0.18 -0.00 -0.39 -0.04 1.22 0.98 1xiyA1 ASP 118 H 0.06 0.50 -0.32 -0.55 8.40 8.09 1xiyA1 ASP 118 HA 0.03 -0.05 0.46 -0.75 4.63 4.32 1xiyA1 ASP 118 HB2 0.04 0.06 0.10 -0.04 2.71 2.87 1xiyA1 ASP 118 HB3 0.02 0.08 0.08 -0.04 2.70 2.84 1xiyA1 SER 119 H -0.06 0.40 -0.21 -0.55 8.46 8.05 1xiyA1 SER 119 HA -0.06 0.05 0.45 -0.75 4.49 4.17 1xiyA1 SER 119 HB2 -0.18 0.06 0.12 -0.04 3.95 3.91 1xiyA1 SER 119 HB3 -0.12 -0.03 0.06 -0.04 3.93 3.80 1xiyA1 MET 120 H -0.18 0.25 -0.41 -0.55 8.47 7.58 1xiyA1 MET 120 HA -0.20 0.18 0.52 -0.75 4.52 4.26 1xiyA1 MET 120 HB2 -0.09 -0.03 0.03 -0.04 2.15 2.01 1xiyA1 MET 120 HB3 -0.16 0.05 0.02 -0.04 2.03 1.90 1xiyA1 MET 120 HG2 -0.88 0.04 -0.05 -0.04 2.63 1.70 1xiyA1 MET 120 HG3 -0.46 -0.14 -0.13 -0.04 2.56 1.79 1xiyA1 MET 120 HE3 -0.16 0.00 -0.10 -0.04 2.10 1.80 1xiyA1 ASN 121 H -0.06 0.27 -0.63 -0.55 8.53 7.57 1xiyA1 ASN 121 HA -0.03 0.01 0.31 -0.75 4.76 4.29 1xiyA1 ASN 121 HB2 -0.08 0.35 -0.00 -0.04 2.88 3.10 1xiyA1 ASN 121 HB3 -0.08 -0.10 0.23 -0.04 2.79 2.80 1xiyA1 ASN 121 HD21 -0.06 -0.08 -0.05 -0.04 7.03 6.81 1xiyA1 ASN 121 HD22 -0.07 0.10 -0.14 -0.04 7.74 7.59 1xiyA1 MET 122 H 0.03 0.48 -0.09 -0.55 8.47 8.34 1xiyA1 MET 122 HA 0.07 0.22 0.77 -0.75 4.52 4.82 1xiyA1 MET 122 HB2 0.26 0.00 -0.02 -0.04 2.15 2.35 1xiyA1 MET 122 HB3 0.46 -0.17 0.13 -0.04 2.03 2.41 1xiyA1 MET 122 HG2 -0.04 0.32 -0.42 -0.04 2.63 2.45 1xiyA1 MET 122 HG3 0.01 -0.06 -0.12 -0.04 2.56 2.34 1xiyA1 MET 122 HE3 -0.25 0.03 -0.09 -0.04 2.10 1.75 1xiyA1 LEU 123 H 0.07 0.14 -0.17 -0.55 8.37 7.86 1xiyA1 LEU 123 HA 0.15 0.17 0.57 -0.75 4.35 4.48 1xiyA1 LEU 123 HB2 0.09 -0.09 -0.26 -0.04 1.64 1.33 1xiyA1 LEU 123 HB3 0.08 0.01 0.03 -0.04 1.64 1.72 1xiyA1 LEU 123 HG 0.10 -0.00 -0.31 -0.04 1.64 1.38 1xiyA1 LEU 123 HD13 0.10 0.02 -0.34 -0.04 0.93 0.67 1xiyA1 LEU 123 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 1xiyA1 VAL 124 H 0.18 0.89 0.28 -0.55 8.24 9.05 1xiyA1 VAL 124 HA 0.21 0.16 0.95 -0.75 4.13 4.69 1xiyA1 VAL 124 HB 0.13 0.04 -0.04 -0.04 2.12 2.21 1xiyA1 VAL 124 HG13 -0.08 -0.01 -0.34 -0.04 0.97 0.50 1xiyA1 VAL 124 HG23 0.38 0.02 -0.14 -0.04 0.95 1.17 1xiyA1 ASP 125 H 0.73 0.11 0.18 -0.55 8.40 8.87 1xiyA1 ASP 125 HA 0.07 0.11 0.52 -0.75 4.63 4.58 1xiyA1 ASP 125 HB2 -0.14 0.10 0.13 -0.04 2.71 2.75 1xiyA1 ASP 125 HB3 0.05 -0.08 0.18 -0.04 2.70 2.81 1xiyA1 LYS 126 H 0.04 0.57 0.16 -0.55 8.42 8.63 1xiyA1 LYS 126 HA 0.04 0.14 0.76 -0.75 4.32 4.51 1xiyA1 LYS 126 HB2 0.11 0.19 -0.01 -0.04 1.87 2.12 1xiyA1 LYS 126 HB3 0.21 -0.03 0.15 -0.04 1.79 2.07 1xiyA1 LYS 126 HG2 0.19 0.03 -0.03 -0.04 1.46 1.61 1xiyA1 LYS 126 HG3 0.16 0.07 -0.37 -0.04 1.46 1.28 1xiyA1 LYS 126 HD2 0.15 0.04 -0.08 -0.04 1.69 1.77 1xiyA1 LYS 126 HD3 0.12 0.04 -0.07 -0.04 1.68 1.73 1xiyA1 LYS 126 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.00 1xiyA1 LYS 126 HE3 0.31 -0.06 -0.02 -0.04 2.99 3.18 1xiyA1 SER 127 H -0.06 0.15 0.02 -0.55 8.46 8.02 1xiyA1 SER 127 HA -0.16 -0.09 0.54 -0.75 4.49 4.02 1xiyA1 SER 127 HB2 -0.15 0.00 0.07 -0.04 3.95 3.83 1xiyA1 SER 127 HB3 -0.23 0.10 0.08 -0.04 3.93 3.83 1xiyA1 ASN 128 H -0.21 0.08 -0.33 -0.55 8.53 7.52 1xiyA1 ASN 128 HA -0.26 0.10 0.42 -0.75 4.76 4.26 1xiyA1 ASN 128 HB2 -0.36 0.06 0.06 -0.04 2.88 2.59 1xiyA1 ASN 128 HB3 -0.24 -0.02 0.05 -0.04 2.79 2.53 1xiyA1 ASN 128 HD21 -0.89 0.41 -0.18 -0.04 7.03 6.33 1xiyA1 ASN 128 HD22 -0.66 -0.06 -0.15 -0.04 7.74 6.83 1xiyA1 PHE 129 H -0.06 0.30 -0.52 -0.55 8.34 7.50 1xiyA1 PHE 129 HA 0.16 0.21 0.80 -0.75 4.62 5.03 1xiyA1 PHE 129 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1xiyA1 PHE 129 HB3 0.07 0.00 0.11 -0.04 3.06 3.20 1xiyA1 PHE 129 HD2 0.06 0.02 -0.02 -0.04 7.28 7.30 1xiyA1 PHE 129 HE2 0.05 0.05 -0.07 -0.04 7.38 7.36 1xiyA1 PHE 129 HZ 0.04 0.21 0.02 -0.04 7.32 7.56 1xiyA1 PHE 130 H -0.22 0.35 -0.27 -0.55 8.34 7.65 1xiyA1 PHE 130 HA 0.04 -0.07 0.38 -0.75 4.62 4.22 1xiyA1 PHE 130 HB2 0.06 0.17 -0.13 -0.04 3.15 3.20 1xiyA1 PHE 130 HB3 0.03 -0.04 0.20 -0.04 3.06 3.21 1xiyA1 PHE 130 HD2 0.05 -0.02 -0.15 -0.04 7.28 7.11 1xiyA1 PHE 130 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 1xiyA1 PHE 130 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1xiyA1 MET 131 H 0.06 0.15 -0.09 -0.55 8.47 8.04 1xiyA1 MET 131 HA 0.07 0.19 0.76 -0.75 4.52 4.80 1xiyA1 MET 131 HB2 0.11 0.00 -0.09 -0.04 2.15 2.13 1xiyA1 MET 131 HB3 0.06 0.00 0.02 -0.04 2.03 2.07 1xiyA1 MET 131 HG2 0.07 0.01 -0.11 -0.04 2.63 2.56 1xiyA1 MET 131 HG3 0.16 0.21 -0.53 -0.04 2.56 2.36 1xiyA1 MET 131 HE3 -0.01 -0.01 -0.11 -0.04 2.10 1.93 1xiyA1 GLY 132 H -0.00 -0.08 -0.08 -0.55 8.43 7.72 1xiyA1 GLY 132 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 1xiyA1 GLY 132 HA3 0.02 0.14 0.39 -0.51 4.01 4.04 1xiyA1 MET 133 H 0.02 0.11 0.16 -0.55 8.47 8.22 1xiyA1 MET 133 HA 0.07 0.10 0.57 -0.75 4.52 4.50 1xiyA1 MET 133 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 1xiyA1 MET 133 HB3 0.06 0.04 -0.12 -0.04 2.03 1.97 1xiyA1 MET 133 HG2 0.01 -0.08 0.02 -0.04 2.63 2.54 1xiyA1 MET 133 HG3 0.02 0.04 -0.05 -0.04 2.56 2.54 1xiyA1 MET 133 HE3 0.07 0.02 -0.29 -0.04 2.10 1.85 1xiyA1 ARG 134 H 0.11 0.79 0.36 -0.55 8.46 9.17 1xiyA1 ARG 134 HA 0.07 0.11 0.86 -0.75 4.34 4.63 1xiyA1 ARG 134 HB2 0.11 -0.06 -0.02 -0.04 1.90 1.88 1xiyA1 ARG 134 HB3 0.06 0.13 0.18 -0.04 1.80 2.14 1xiyA1 ARG 134 HG2 0.06 -0.02 -0.76 -0.04 1.67 0.91 1xiyA1 ARG 134 HG3 0.06 -0.08 -0.12 -0.04 1.67 1.49 1xiyA1 ARG 134 HD2 0.01 0.33 0.21 -0.04 3.22 3.73 1xiyA1 ARG 134 HD3 0.04 -0.01 0.14 -0.04 3.22 3.35 1xiyA1 PRO 135 HA 0.20 0.16 0.51 -0.51 4.44 4.80 1xiyA1 PRO 135 HB2 0.04 0.08 -0.25 -0.04 2.28 2.11 1xiyA1 PRO 135 HB3 0.12 -0.01 -0.01 -0.04 2.02 2.08 1xiyA1 PRO 135 HG2 0.05 -0.08 0.13 -0.04 2.03 2.10 1xiyA1 PRO 135 HG3 0.10 -0.06 -0.00 -0.04 2.03 2.03 1xiyA1 PRO 135 HD2 0.04 0.25 0.30 -0.04 3.68 4.24 1xiyA1 PRO 135 HD3 0.06 0.09 0.29 -0.04 3.65 4.04 1xiyA1 TRP 136 H 0.42 0.46 0.28 -0.55 7.97 8.58 1xiyA1 TRP 136 HA 0.09 0.03 0.53 -0.75 4.62 4.52 1xiyA1 TRP 136 HB2 0.10 0.03 0.06 -0.04 3.23 3.38 1xiyA1 TRP 136 HB3 0.23 -0.01 0.05 -0.04 3.23 3.46 1xiyA1 TRP 136 HD1 0.21 -0.02 -0.17 -0.04 7.22 7.20 1xiyA1 TRP 136 HE1 0.10 0.33 0.02 -0.04 10.20 10.60 1xiyA1 TRP 136 HE3 0.06 0.04 0.03 -0.04 7.59 7.68 1xiyA1 TRP 136 HZ2 0.06 0.17 -0.51 -0.04 7.44 7.13 1xiyA1 TRP 136 HZ3 0.05 0.03 0.06 -0.04 7.13 7.23 1xiyA1 TRP 136 HH2 0.05 0.05 -0.10 -0.04 7.19 7.15 1xiyA1 ARG 137 H -1.00 0.09 0.14 -0.55 8.46 7.14 1xiyA1 ARG 137 HA -0.20 0.37 0.66 -0.75 4.34 4.41 1xiyA1 ARG 137 HB2 -0.31 -0.00 0.16 -0.04 1.90 1.70 1xiyA1 ARG 137 HB3 -0.50 -0.07 0.23 -0.04 1.80 1.43 1xiyA1 ARG 137 HG2 -0.04 -0.01 -0.16 -0.04 1.67 1.41 1xiyA1 ARG 137 HG3 -0.10 0.05 0.09 -0.04 1.67 1.67 1xiyA1 ARG 137 HD2 0.02 -0.02 0.10 -0.04 3.22 3.27 1xiyA1 ARG 137 HD3 0.14 -0.09 -0.00 -0.04 3.22 3.22 1xiyA1 PHE 138 H -0.28 0.52 0.43 -0.55 8.34 8.45 1xiyA1 PHE 138 HA 0.10 0.10 0.72 -0.75 4.62 4.79 1xiyA1 PHE 138 HB2 0.18 0.02 -0.08 -0.04 3.15 3.22 1xiyA1 PHE 138 HB3 0.25 0.01 -0.26 -0.04 3.06 3.02 1xiyA1 PHE 138 HD2 0.20 0.01 -0.46 -0.04 7.28 6.99 1xiyA1 PHE 138 HE2 0.17 -0.04 -0.14 -0.04 7.38 7.33 1xiyA1 PHE 138 HZ 0.26 -0.05 -0.14 -0.04 7.32 7.34 1xiyA1 VAL 139 H 0.40 0.66 0.34 -0.55 8.24 9.09 1xiyA1 VAL 139 HA 0.11 0.32 1.07 -0.75 4.13 4.87 1xiyA1 VAL 139 HB 0.12 -0.02 0.15 -0.04 2.12 2.32 1xiyA1 VAL 139 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.69 1xiyA1 VAL 139 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.72 1xiyA1 ALA 140 H 0.27 0.63 0.35 -0.55 8.40 9.10 1xiyA1 ALA 140 HA 0.29 0.26 1.09 -0.75 4.34 5.23 1xiyA1 ALA 140 HB3 0.22 -0.01 -0.06 -0.04 1.41 1.53 1xiyA1 ILE 141 H 0.20 0.62 0.37 -0.55 8.25 8.89 1xiyA1 ILE 141 HA 0.34 0.27 0.98 -0.75 4.18 5.03 1xiyA1 ILE 141 HB 0.22 -0.13 0.23 -0.04 1.89 2.16 1xiyA1 ILE 141 HG12 0.57 0.05 -0.06 -0.04 1.49 2.01 1xiyA1 ILE 141 HG13 0.46 -0.04 -0.11 -0.04 1.21 1.48 1xiyA1 ILE 141 HG23 0.20 0.01 -0.12 -0.04 0.93 0.98 1xiyA1 ILE 141 HD13 0.53 0.02 -0.06 -0.04 0.88 1.32 1xiyA1 VAL 142 H 0.23 0.80 0.34 -0.55 8.24 9.05 1xiyA1 VAL 142 HA 0.10 0.28 1.06 -0.75 4.13 4.81 1xiyA1 VAL 142 HB 0.31 -0.03 0.09 -0.04 2.12 2.44 1xiyA1 VAL 142 HG13 0.03 -0.02 -0.36 -0.04 0.97 0.57 1xiyA1 VAL 142 HG23 0.14 0.01 -0.33 -0.04 0.95 0.73 1xiyA1 GLU 143 H 0.05 0.56 0.24 -0.55 8.60 8.90 1xiyA1 GLU 143 HA 0.03 0.39 1.23 -0.75 4.29 5.19 1xiyA1 GLU 143 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1xiyA1 GLU 143 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1xiyA1 GLU 143 HG2 -0.08 -0.00 -0.00 -0.04 2.34 2.22 1xiyA1 GLU 143 HG3 -0.02 -0.08 -0.20 -0.04 2.34 2.00 1xiyA1 ASN 144 H 0.05 0.61 0.29 -0.55 8.53 8.93 1xiyA1 ASN 144 HA 0.03 -0.09 0.46 -0.75 4.76 4.41 1xiyA1 ASN 144 HB2 -0.01 0.19 0.10 -0.04 2.88 3.12 1xiyA1 ASN 144 HB3 -0.01 -0.03 0.23 -0.04 2.79 2.94 1xiyA1 ASN 144 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 1xiyA1 ASN 144 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.61 1xiyA1 ASN 145 H 0.08 0.19 -0.29 -0.55 8.53 7.97 1xiyA1 ASN 145 HA -0.02 -0.02 0.12 -0.75 4.76 4.09 1xiyA1 ASN 145 HB2 -0.20 0.33 -0.03 -0.04 2.88 2.94 1xiyA1 ASN 145 HB3 -0.41 -0.05 0.12 -0.04 2.79 2.40 1xiyA1 ASN 145 HD21 0.02 0.34 -0.05 -0.04 7.03 7.30 1xiyA1 ASN 145 HD22 -0.11 0.05 -0.22 -0.04 7.74 7.42 1xiyA1 ILE 146 H -0.00 0.39 -0.66 -0.55 8.25 7.43 1xiyA1 ILE 146 HA -0.02 0.23 0.83 -0.75 4.18 4.46 1xiyA1 ILE 146 HB -0.00 0.08 0.06 -0.04 1.89 1.99 1xiyA1 ILE 146 HG12 -0.03 -0.01 -0.18 -0.04 1.49 1.24 1xiyA1 ILE 146 HG13 -0.03 0.15 -0.19 -0.04 1.21 1.10 1xiyA1 ILE 146 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.59 1xiyA1 ILE 146 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 1xiyA1 LEU 147 H -0.01 0.73 0.15 -0.55 8.37 8.68 1xiyA1 LEU 147 HA 0.03 0.04 0.50 -0.75 4.35 4.17 1xiyA1 LEU 147 HB2 -0.02 0.00 -0.08 -0.04 1.64 1.49 1xiyA1 LEU 147 HB3 -0.03 0.11 0.04 -0.04 1.64 1.71 1xiyA1 LEU 147 HG -0.04 -0.11 -0.52 -0.04 1.64 0.92 1xiyA1 LEU 147 HD13 0.01 0.01 -0.19 -0.04 0.93 0.73 1xiyA1 LEU 147 HD23 -0.10 -0.01 -0.44 -0.04 0.89 0.31 1xiyA1 VAL 148 H 0.05 0.64 0.47 -0.55 8.24 8.85 1xiyA1 VAL 148 HA 0.02 0.06 0.70 -0.75 4.13 4.15 1xiyA1 VAL 148 HB 0.08 0.03 0.11 -0.04 2.12 2.30 1xiyA1 VAL 148 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1xiyA1 VAL 148 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1xiyA1 LYS 149 H 0.04 0.31 0.23 -0.55 8.42 8.45 1xiyA1 LYS 149 HA -0.15 0.12 0.70 -0.75 4.32 4.24 1xiyA1 LYS 149 HB2 -0.03 0.11 -0.17 -0.04 1.87 1.74 1xiyA1 LYS 149 HB3 0.04 -0.08 0.04 -0.04 1.79 1.75 1xiyA1 LYS 149 HG2 -0.98 0.02 -0.09 -0.04 1.46 0.36 1xiyA1 LYS 149 HG3 -1.13 -0.00 -0.33 -0.04 1.46 -0.05 1xiyA1 LYS 149 HD2 -0.46 -0.08 0.14 -0.04 1.69 1.25 1xiyA1 LYS 149 HD3 -0.37 0.03 0.05 -0.04 1.68 1.35 1xiyA1 LYS 149 HE2 -1.72 -0.01 -0.03 -0.04 2.99 1.19 1xiyA1 LYS 149 HE3 -1.32 0.06 -0.05 -0.04 2.99 1.64 1xiyA1 MET 150 H -0.28 0.22 0.14 -0.55 8.47 8.00 1xiyA1 MET 150 HA -0.03 0.18 1.02 -0.75 4.52 4.94 1xiyA1 MET 150 HB2 -0.13 0.05 -0.10 -0.04 2.15 1.93 1xiyA1 MET 150 HB3 -0.15 -0.03 0.11 -0.04 2.03 1.92 1xiyA1 MET 150 HG2 -0.15 0.11 -0.07 -0.04 2.63 2.48 1xiyA1 MET 150 HG3 -0.06 -0.11 -0.32 -0.04 2.56 2.02 1xiyA1 MET 150 HE3 -0.66 0.03 -0.13 -0.04 2.10 1.30 1xiyA1 PHE 151 H 0.27 0.69 0.23 -0.55 8.34 8.98 1xiyA1 PHE 151 HA 0.02 0.15 0.84 -0.75 4.62 4.88 1xiyA1 PHE 151 HB2 0.10 -0.03 0.27 -0.04 3.15 3.45 1xiyA1 PHE 151 HB3 0.07 0.08 -0.05 -0.04 3.06 3.12 1xiyA1 PHE 151 HD2 0.01 0.09 -0.10 -0.04 7.28 7.25 1xiyA1 PHE 151 HE2 -0.08 0.00 -0.11 -0.04 7.38 7.15 1xiyA1 PHE 151 HZ -0.54 0.03 -0.07 -0.04 7.32 6.70 1xiyA1 GLN 152 H 0.14 0.23 -0.01 -0.55 8.47 8.28 1xiyA1 GLN 152 HA 0.36 0.17 1.05 -0.75 4.36 5.20 1xiyA1 GLN 152 HB2 0.51 0.10 0.01 -0.04 2.15 2.73 1xiyA1 GLN 152 HB3 0.18 -0.01 -0.08 -0.04 2.02 2.07 1xiyA1 GLN 152 HG2 0.08 -0.06 0.01 -0.04 2.40 2.40 1xiyA1 GLN 152 HG3 0.19 0.03 -0.17 -0.04 2.39 2.40 1xiyA1 GLN 152 HE21 -0.06 0.06 -0.02 -0.04 6.97 6.91 1xiyA1 GLN 152 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 1xiyA1 GLU 153 H 0.23 0.53 0.27 -0.55 8.60 9.08 1xiyA1 GLU 153 HA 0.18 -0.19 0.47 -0.75 4.29 4.00 1xiyA1 GLU 153 HB2 -0.30 0.07 0.14 -0.04 2.09 1.96 1xiyA1 GLU 153 HB3 0.09 0.01 0.06 -0.04 1.99 2.11 1xiyA1 GLU 153 HG2 -0.10 0.16 0.10 -0.04 2.34 2.45 1xiyA1 GLU 153 HG3 -0.18 0.35 0.07 -0.04 2.34 2.54 1xiyA1 LYS 154 H 0.21 -0.04 0.17 -0.55 8.42 8.21 1xiyA1 LYS 154 HA 0.18 0.13 0.46 -0.75 4.32 4.34 1xiyA1 LYS 154 HB2 0.14 -0.03 0.05 -0.04 1.87 1.99 1xiyA1 LYS 154 HB3 0.10 0.01 0.09 -0.04 1.79 1.94 1xiyA1 LYS 154 HG2 0.09 0.08 0.06 -0.04 1.46 1.65 1xiyA1 LYS 154 HG3 0.12 -0.10 0.13 -0.04 1.46 1.57 1xiyA1 LYS 154 HD2 0.08 -0.03 0.03 -0.04 1.69 1.72 1xiyA1 LYS 154 HD3 0.06 0.03 0.02 -0.04 1.68 1.76 1xiyA1 LYS 154 HE2 0.07 -0.07 0.02 -0.04 2.99 2.97 1xiyA1 LYS 154 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1xiyA1 ASP 155 H 0.05 0.12 0.15 -0.55 8.40 8.16 1xiyA1 ASP 155 HA -0.06 0.05 0.32 -0.75 4.63 4.19 1xiyA1 ASP 155 HB2 0.14 0.16 -0.06 -0.04 2.71 2.91 1xiyA1 ASP 155 HB3 0.03 0.01 0.12 -0.04 2.70 2.81 1xiyA1 LYS 156 H -0.36 0.06 -0.06 -0.55 8.42 7.50 1xiyA1 LYS 156 HA -2.66 0.02 0.35 -0.75 4.32 1.28 1xiyA1 LYS 156 HB2 -1.48 0.06 0.05 -0.04 1.87 0.45 1xiyA1 LYS 156 HB3 -0.65 -0.03 0.10 -0.04 1.79 1.17 1xiyA1 LYS 156 HG2 -0.72 -0.02 -0.34 -0.04 1.46 0.33 1xiyA1 LYS 156 HG3 -1.47 -0.05 -0.04 -0.04 1.46 -0.14 1xiyA1 LYS 156 HD2 -0.28 0.01 -0.05 -0.04 1.69 1.33 1xiyA1 LYS 156 HD3 -0.48 -0.01 -0.01 -0.04 1.68 1.13 1xiyA1 LYS 156 HE2 -0.34 -0.10 -0.01 -0.04 2.99 2.50 1xiyA1 LYS 156 HE3 -0.31 -0.08 -0.06 -0.04 2.99 2.50 1xiyA1 GLN 157 H -0.70 0.23 0.25 -0.55 8.47 7.71 1xiyA1 GLN 157 HA -0.37 0.07 0.51 -0.75 4.36 3.82 1xiyA1 GLN 157 HB2 -0.10 -0.06 0.09 -0.04 2.15 2.04 1xiyA1 GLN 157 HB3 -0.17 0.13 -0.21 -0.04 2.02 1.74 1xiyA1 GLN 157 HG2 -0.05 0.10 -0.01 -0.04 2.40 2.40 1xiyA1 GLN 157 HG3 0.01 -0.02 -0.28 -0.04 2.39 2.06 1xiyA1 GLN 157 HE21 0.04 -0.11 -0.00 -0.04 6.97 6.86 1xiyA1 GLN 157 HE22 0.07 0.25 0.07 -0.04 7.69 8.03 1xiyA1 HIS 158 H -0.13 0.15 0.15 -0.55 8.41 8.04 1xiyA1 HIS 158 HA 0.01 0.05 0.74 -0.75 4.63 4.68 1xiyA1 HIS 158 HB2 -0.03 0.05 0.16 -0.04 3.26 3.40 1xiyA1 HIS 158 HB3 -0.02 -0.03 0.08 -0.04 3.20 3.19 1xiyA1 HIS 158 HD2 -0.04 0.03 0.06 -0.04 6.97 6.97 1xiyA1 HIS 158 HE1 -0.01 0.19 0.06 -0.04 7.75 7.94 1xiyA1 ASN 159 H 0.12 0.77 0.34 -0.55 8.53 9.21 1xiyA1 ASN 159 HA -0.03 0.00 0.37 -0.75 4.76 4.34 1xiyA1 ASN 159 HB2 -0.02 0.16 -0.12 -0.04 2.88 2.87 1xiyA1 ASN 159 HB3 -0.10 0.01 0.13 -0.04 2.79 2.78 1xiyA1 ASN 159 HD21 -0.07 -0.04 -0.06 -0.04 7.03 6.82 1xiyA1 ASN 159 HD22 -0.02 0.11 -0.17 -0.04 7.74 7.62 1xiyA1 ILE 160 H 0.14 0.14 -0.10 -0.55 8.25 7.88 1xiyA1 ILE 160 HA 0.08 0.06 0.45 -0.75 4.18 4.01 1xiyA1 ILE 160 HB 0.24 0.08 0.02 -0.04 1.89 2.19 1xiyA1 ILE 160 HG12 0.18 -0.33 0.06 -0.04 1.49 1.36 1xiyA1 ILE 160 HG13 0.14 0.01 0.09 -0.04 1.21 1.41 1xiyA1 ILE 160 HG23 0.32 0.04 -0.05 -0.04 0.93 1.20 1xiyA1 ILE 160 HD13 0.34 0.04 -0.00 -0.04 0.88 1.22 1xiyA1 GLN 161 H 0.09 0.07 0.18 -0.55 8.47 8.26 1xiyA1 GLN 161 HA 0.07 0.20 0.71 -0.75 4.36 4.58 1xiyA1 GLN 161 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1xiyA1 GLN 161 HB3 0.08 -0.04 0.05 -0.04 2.02 2.07 1xiyA1 GLN 161 HG2 0.07 -0.02 0.02 -0.04 2.40 2.42 1xiyA1 GLN 161 HG3 0.15 -0.02 0.03 -0.04 2.39 2.52 1xiyA1 GLN 161 HE21 0.25 0.03 0.01 -0.04 6.97 7.22 1xiyA1 GLN 161 HE22 0.30 -0.03 0.05 -0.04 7.69 7.97 1xiyA1 THR 162 H 0.16 -0.04 -0.03 -0.55 8.28 7.83 1xiyA1 THR 162 HA 0.13 0.19 0.68 -0.75 4.39 4.63 1xiyA1 THR 162 HB 0.09 -0.08 0.05 -0.04 4.32 4.34 1xiyA1 THR 162 HG23 0.09 0.00 -0.04 -0.04 1.22 1.23 1xiyA1 ASP 163 H 0.06 0.12 -0.04 -0.55 8.40 7.99 1xiyA1 ASP 163 HA -0.00 0.21 0.71 -0.75 4.63 4.79 1xiyA1 ASP 163 HB2 -0.04 0.09 -0.11 -0.04 2.71 2.60 1xiyA1 ASP 163 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.74 1xiyA1 PRO 164 HA 0.06 0.01 0.47 -0.51 4.44 4.46 1xiyA1 PRO 164 HB2 0.05 -0.10 0.01 -0.04 2.28 2.20 1xiyA1 PRO 164 HB3 0.08 0.04 0.06 -0.04 2.02 2.17 1xiyA1 PRO 164 HG2 -0.23 0.01 0.10 -0.04 2.03 1.86 1xiyA1 PRO 164 HG3 0.10 0.17 0.00 -0.04 2.03 2.27 1xiyA1 PRO 164 HD2 -0.05 0.22 -0.04 -0.04 3.68 3.76 1xiyA1 PRO 164 HD3 0.08 0.04 -0.21 -0.04 3.65 3.52 1xiyA1 TYR 165 H 0.10 0.25 0.06 -0.55 8.29 8.15 1xiyA1 TYR 165 HA -0.03 0.07 0.67 -0.75 4.56 4.52 1xiyA1 TYR 165 HB2 -0.03 0.11 -0.06 -0.04 3.06 3.03 1xiyA1 TYR 165 HB3 -0.01 0.03 0.20 -0.04 2.98 3.16 1xiyA1 TYR 165 HD2 -0.01 0.04 0.00 -0.04 7.15 7.14 1xiyA1 TYR 165 HE2 0.03 0.09 -0.20 -0.04 6.85 6.73 1xiyA1 ASP 166 H -0.04 -0.01 -0.02 -0.55 8.40 7.78 1xiyA1 ASP 166 HA -0.18 0.21 0.72 -0.75 4.63 4.62 1xiyA1 ASP 166 HB2 -0.01 0.09 -0.15 -0.04 2.71 2.60 1xiyA1 ASP 166 HB3 0.02 -0.12 0.07 -0.04 2.70 2.62 1xiyA1 ILE 167 H 0.03 0.10 0.10 -0.55 8.25 7.94 1xiyA1 ILE 167 HA 0.07 0.15 0.40 -0.75 4.18 4.04 1xiyA1 ILE 167 HB 0.14 -0.06 -0.26 -0.04 1.89 1.67 1xiyA1 ILE 167 HG12 0.09 -0.17 0.10 -0.04 1.49 1.47 1xiyA1 ILE 167 HG13 0.13 0.16 0.07 -0.04 1.21 1.52 1xiyA1 ILE 167 HG23 0.21 0.07 -0.20 -0.04 0.93 0.97 1xiyA1 ILE 167 HD13 0.08 0.02 -0.01 -0.04 0.88 0.93 1xiyA1 SER 168 H 0.04 -0.10 -0.24 -0.55 8.46 7.63 1xiyA1 SER 168 HA 0.10 0.27 0.57 -0.75 4.49 4.68 1xiyA1 SER 168 HB2 0.16 0.04 -0.03 -0.04 3.95 4.09 1xiyA1 SER 168 HB3 0.16 0.09 -0.08 -0.04 3.93 4.06 1xiyA1 THR 169 H -0.20 0.20 -0.64 -0.55 8.28 7.10 1xiyA1 THR 169 HA -0.27 0.08 0.29 -0.75 4.39 3.74 1xiyA1 THR 169 HB -0.31 -0.07 0.02 -0.04 4.32 3.92 1xiyA1 THR 169 HG23 -1.01 -0.02 -0.17 -0.04 1.22 -0.03 1xiyA1 VAL 170 H -0.21 0.17 0.10 -0.55 8.24 7.76 1xiyA1 VAL 170 HA -0.38 0.14 0.31 -0.75 4.13 3.44 1xiyA1 VAL 170 HB -0.26 -0.03 0.03 -0.04 2.12 1.82 1xiyA1 VAL 170 HG13 -0.18 0.03 -0.10 -0.04 0.97 0.68 1xiyA1 VAL 170 HG23 -1.11 0.03 -0.17 -0.04 0.95 -0.35 1xiyA1 ASN 171 H -0.15 0.06 -0.22 -0.55 8.53 7.68 1xiyA1 ASN 171 HA -0.12 0.10 0.36 -0.75 4.76 4.35 1xiyA1 ASN 171 HB2 -0.10 -0.04 0.01 -0.04 2.88 2.72 1xiyA1 ASN 171 HB3 -0.07 0.06 -0.06 -0.04 2.79 2.67 1xiyA1 ASN 171 HD21 -0.07 0.05 -0.01 -0.04 7.03 6.96 1xiyA1 ASN 171 HD22 -0.09 -0.02 0.00 -0.04 7.74 7.60 1xiyA1 ASN 172 H -0.09 0.14 -0.34 -0.55 8.53 7.69 1xiyA1 ASN 172 HA 0.01 0.06 0.46 -0.75 4.76 4.54 1xiyA1 ASN 172 HB2 -0.03 -0.03 0.08 -0.04 2.88 2.86 1xiyA1 ASN 172 HB3 -0.05 0.19 0.03 -0.04 2.79 2.92 1xiyA1 ASN 172 HD21 0.23 -0.09 0.01 -0.04 7.03 7.15 1xiyA1 ASN 172 HD22 0.13 0.62 0.14 -0.04 7.74 8.59 1xiyA1 VAL 173 H -0.11 0.44 -0.21 -0.55 8.24 7.81 1xiyA1 VAL 173 HA -0.52 0.05 0.37 -0.75 4.13 3.27 1xiyA1 VAL 173 HB 0.09 0.06 0.04 -0.04 2.12 2.27 1xiyA1 VAL 173 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1xiyA1 VAL 173 HG23 -0.55 0.04 -0.09 -0.04 0.95 0.30 1xiyA1 LYS 174 H -0.00 0.57 -0.15 -0.55 8.42 8.29 1xiyA1 LYS 174 HA 0.11 0.05 0.36 -0.75 4.32 4.08 1xiyA1 LYS 174 HB2 -0.15 0.03 0.10 -0.04 1.87 1.80 1xiyA1 LYS 174 HB3 -0.34 -0.02 -0.05 -0.04 1.79 1.33 1xiyA1 LYS 174 HG2 -0.58 -0.02 -0.03 -0.04 1.46 0.79 1xiyA1 LYS 174 HG3 -0.10 0.23 0.02 -0.04 1.46 1.57 1xiyA1 LYS 174 HD2 -0.40 -0.03 -0.07 -0.04 1.69 1.15 1xiyA1 LYS 174 HD3 -0.30 -0.06 -0.12 -0.04 1.68 1.16 1xiyA1 LYS 174 HE2 -0.65 0.02 -0.06 -0.04 2.99 2.25 1xiyA1 LYS 174 HE3 -1.97 0.01 -0.04 -0.04 2.99 0.95 1xiyA1 GLU 175 H 0.02 0.46 -0.24 -0.55 8.60 8.29 1xiyA1 GLU 175 HA 0.03 0.00 0.36 -0.75 4.29 3.93 1xiyA1 GLU 175 HB2 0.08 0.14 0.14 -0.04 2.09 2.41 1xiyA1 GLU 175 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.96 1xiyA1 GLU 175 HG2 -0.02 0.21 0.11 -0.04 2.34 2.61 1xiyA1 GLU 175 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1xiyA1 PHE 176 H 0.28 0.40 -0.31 -0.55 8.34 8.16 1xiyA1 PHE 176 HA 0.14 0.00 0.30 -0.75 4.62 4.31 1xiyA1 PHE 176 HB2 0.37 -0.01 0.08 -0.04 3.15 3.54 1xiyA1 PHE 176 HB3 0.31 0.18 0.12 -0.04 3.06 3.63 1xiyA1 PHE 176 HD2 0.28 0.02 -0.11 -0.04 7.28 7.43 1xiyA1 PHE 176 HE2 0.11 -0.01 -0.06 -0.04 7.38 7.39 1xiyA1 PHE 176 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1xiyA1 LEU 177 H 0.30 0.39 -0.19 -0.55 8.37 8.32 1xiyA1 LEU 177 HA 0.04 0.07 0.39 -0.75 4.35 4.09 1xiyA1 LEU 177 HB2 0.23 0.07 0.12 -0.04 1.64 2.02 1xiyA1 LEU 177 HB3 0.11 -0.00 0.00 -0.04 1.64 1.71 1xiyA1 LEU 177 HG 0.42 0.16 0.03 -0.04 1.64 2.22 1xiyA1 LEU 177 HD13 0.26 -0.03 -0.08 -0.04 0.93 1.05 1xiyA1 LEU 177 HD23 0.46 -0.02 -0.04 -0.04 0.89 1.26 1xiyA1 LYS 178 H 0.08 0.43 -0.17 -0.55 8.42 8.20 1xiyA1 LYS 178 HA 0.02 0.10 0.62 -0.75 4.32 4.30 1xiyA1 ASN 179 H -0.03 0.52 -0.20 -0.55 8.53 8.27 1xiyA1 ASN 179 HA -0.03 0.11 0.84 -0.75 4.76 4.93 1xiyA1 ASN 180 H -0.16 0.43 -0.50 -0.55 8.53 7.76 1xiyA1 ASN 180 HA -0.15 -0.00 0.15 -0.75 4.76 4.01