============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 10 0.900 18.609 12.987 1.275 -99.200 -91.000 PHE 14 1.000 8.492 3.811 7.304 -99.200 -91.000 TYR 41 0.840 16.685 0.246 -0.077 -99.200 -91.000 TRP 50 1.040 6.195 -2.261 -6.948 -99.200 -91.000 TRP6 50 1.020 7.131 -2.916 -4.892 -99.200 -91.000 HIS 51 0.900 6.971 6.433 -11.612 -99.200 -91.000 TYR 52 0.840 6.535 7.131 -3.265 -99.200 -91.000 TYR 58 0.840 -1.374 3.104 1.114 -99.200 -91.000 TYR 60 0.840 -2.621 1.675 8.283 -99.200 -91.000 PHE 65 1.000 3.975 -1.782 2.494 -99.200 -91.000 PHE 67 1.000 3.919 -3.237 -1.509 -99.200 -91.000 PHE 80 1.000 3.125 -6.819 -4.325 -99.200 -91.000 PHE 82 1.000 6.768 -6.448 2.271 -99.200 -91.000 PHE 91 1.000 -2.295 2.944 4.733 -99.200 -91.000 HIS 116 0.900 -22.865 11.330 0.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr0B1 MET 8 HA 0.01 -0.02 0.20 -0.75 4.52 3.96 1xr0B1 MET 8 HB2 0.00 -0.04 0.04 -0.04 2.15 2.12 1xr0B1 MET 8 HB3 0.00 0.02 -0.05 -0.04 2.03 1.97 1xr0B1 MET 8 HG2 0.00 0.04 -0.04 -0.04 2.63 2.59 1xr0B1 MET 8 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 1xr0B1 MET 8 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1xr0B1 GLY 9 H 0.00 0.08 -0.01 -0.55 8.43 7.96 1xr0B1 GLY 9 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 1xr0B1 GLY 9 HA3 0.01 0.25 0.83 -0.51 4.01 4.59 1xr0B1 SER 10 H 0.00 0.18 0.06 -0.55 8.46 8.16 1xr0B1 SER 10 HA 0.00 0.14 0.89 -0.75 4.49 4.77 1xr0B1 SER 10 HB2 0.00 -0.02 0.11 -0.04 3.95 4.01 1xr0B1 SER 10 HB3 0.00 0.03 0.23 -0.04 3.93 4.16 1xr0B1 ASP 11 H 0.01 0.19 -0.02 -0.55 8.40 8.02 1xr0B1 ASP 11 HA 0.00 0.12 0.46 -0.75 4.63 4.46 1xr0B1 ASP 11 HB2 0.01 -0.07 -0.41 -0.04 2.71 2.20 1xr0B1 ASP 11 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 1xr0B1 THR 12 H 0.01 0.04 0.09 -0.55 8.28 7.87 1xr0B1 THR 12 HA 0.01 -0.00 0.31 -0.75 4.39 3.96 1xr0B1 THR 12 HB 0.01 0.19 0.26 -0.04 4.32 4.74 1xr0B1 THR 12 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1xr0B1 VAL 13 H 0.02 0.06 -0.04 -0.55 8.24 7.73 1xr0B1 VAL 13 HA 0.04 0.26 0.93 -0.75 4.13 4.60 1xr0B1 VAL 13 HB 0.04 0.03 0.06 -0.04 2.12 2.21 1xr0B1 VAL 13 HG13 0.06 0.05 -0.05 -0.04 0.97 0.98 1xr0B1 VAL 13 HG23 0.02 0.01 -0.41 -0.04 0.95 0.52 1xr0B1 PRO 14 HA -0.00 0.04 0.41 -0.51 4.44 4.38 1xr0B1 PRO 14 HB2 -0.01 -0.09 0.00 -0.04 2.28 2.15 1xr0B1 PRO 14 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1xr0B1 PRO 14 HG2 0.17 0.05 -0.07 -0.04 2.03 2.14 1xr0B1 PRO 14 HG3 0.06 0.06 0.02 -0.04 2.03 2.13 1xr0B1 PRO 14 HD2 0.07 0.13 0.21 -0.04 3.68 4.05 1xr0B1 PRO 14 HD3 0.04 0.19 0.06 -0.04 3.65 3.90 1xr0B1 ASP 15 H -0.11 0.02 0.17 -0.55 8.40 7.92 1xr0B1 ASP 15 HA -0.47 0.30 0.85 -0.75 4.63 4.56 1xr0B1 ASP 15 HB2 -0.09 0.04 0.01 -0.04 2.71 2.63 1xr0B1 ASP 15 HB3 -0.15 -0.03 -0.02 -0.04 2.70 2.46 1xr0B1 ASN 16 H -0.20 -0.04 0.07 -0.55 8.53 7.81 1xr0B1 ASN 16 HA -0.16 0.05 0.43 -0.75 4.76 4.32 1xr0B1 ASN 16 HB2 -0.07 -0.00 0.19 -0.04 2.88 2.96 1xr0B1 ASN 16 HB3 -0.05 0.05 0.15 -0.04 2.79 2.90 1xr0B1 ASN 16 HD21 -0.03 0.02 0.06 -0.04 7.03 7.04 1xr0B1 ASN 16 HD22 -0.04 0.02 0.03 -0.04 7.74 7.71 1xr0B1 HIS 17 H -0.32 0.56 0.31 -0.55 8.41 8.43 1xr0B1 HIS 17 HA -0.01 0.09 0.43 -0.75 4.63 4.39 1xr0B1 HIS 17 HB2 -0.00 -0.05 0.12 -0.04 3.26 3.29 1xr0B1 HIS 17 HB3 -0.00 0.11 -0.14 -0.04 3.20 3.13 1xr0B1 HIS 17 HD2 -0.00 -0.03 -0.39 -0.04 6.97 6.51 1xr0B1 HIS 17 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 1xr0B1 ARG 18 H 0.00 0.18 0.05 -0.55 8.46 8.14 1xr0B1 ARG 18 HA 0.05 0.16 0.92 -0.75 4.34 4.72 1xr0B1 ARG 18 HB2 -0.02 -0.04 -0.02 -0.04 1.90 1.78 1xr0B1 ARG 18 HB3 0.03 0.09 -0.02 -0.04 1.80 1.86 1xr0B1 ARG 18 HG2 -0.06 0.06 0.05 -0.04 1.67 1.68 1xr0B1 ARG 18 HG3 -0.04 -0.02 0.21 -0.04 1.67 1.77 1xr0B1 ARG 18 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.15 1xr0B1 ARG 18 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1xr0B1 ASN 19 H -0.04 0.20 -0.04 -0.55 8.53 8.11 1xr0B1 ASN 19 HA -0.20 0.18 0.91 -0.75 4.76 4.90 1xr0B1 ASN 19 HB2 -0.06 0.07 0.11 -0.04 2.88 2.96 1xr0B1 ASN 19 HB3 -0.12 0.02 0.02 -0.04 2.79 2.66 1xr0B1 ASN 19 HD21 0.02 0.07 -0.08 -0.04 7.03 7.00 1xr0B1 ASN 19 HD22 0.02 0.01 -0.14 -0.04 7.74 7.60 1xr0B1 LYS 20 H -0.35 0.17 0.03 -0.55 8.42 7.72 1xr0B1 LYS 20 HA -0.43 0.25 1.14 -0.75 4.32 4.52 1xr0B1 LYS 20 HB2 -0.08 -0.15 -0.09 -0.04 1.87 1.51 1xr0B1 LYS 20 HB3 -0.04 -0.05 -0.12 -0.04 1.79 1.55 1xr0B1 LYS 20 HG2 -0.15 -0.01 -0.07 -0.04 1.46 1.19 1xr0B1 LYS 20 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1xr0B1 LYS 20 HD2 -0.01 -0.06 -0.25 -0.04 1.69 1.33 1xr0B1 LYS 20 HD3 -0.06 0.02 -0.20 -0.04 1.68 1.40 1xr0B1 LYS 20 HE2 0.12 0.01 -0.11 -0.04 2.99 2.98 1xr0B1 LYS 20 HE3 0.06 0.02 -0.08 -0.04 2.99 2.95 1xr0B1 PHE 21 H -0.12 0.55 0.22 -0.55 8.34 8.44 1xr0B1 PHE 21 HA -0.02 0.09 0.70 -0.75 4.62 4.63 1xr0B1 PHE 21 HB2 -0.17 -0.02 0.00 -0.04 3.15 2.92 1xr0B1 PHE 21 HB3 -0.06 -0.11 -0.09 -0.04 3.06 2.76 1xr0B1 PHE 21 HD2 -0.11 -0.06 -0.06 -0.04 7.28 7.02 1xr0B1 PHE 21 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.22 1xr0B1 PHE 21 HZ -0.02 0.04 -0.25 -0.04 7.32 7.05 1xr0B1 LYS 22 H 0.11 0.17 0.09 -0.55 8.42 8.24 1xr0B1 LYS 22 HA 0.08 0.15 0.49 -0.75 4.32 4.28 1xr0B1 LYS 22 HB2 0.06 -0.01 0.14 -0.04 1.87 2.02 1xr0B1 LYS 22 HB3 0.08 -0.05 0.25 -0.04 1.79 2.04 1xr0B1 LYS 22 HG2 0.08 0.04 -0.12 -0.04 1.46 1.43 1xr0B1 LYS 22 HG3 0.06 -0.00 -0.09 -0.04 1.46 1.39 1xr0B1 LYS 22 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1xr0B1 LYS 22 HD3 0.05 0.03 -0.04 -0.04 1.68 1.68 1xr0B1 LYS 22 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1xr0B1 LYS 22 HE3 0.04 -0.05 0.04 -0.04 2.99 2.98 1xr0B1 VAL 23 H 0.06 0.36 0.70 -0.55 8.24 8.81 1xr0B1 VAL 23 HA 0.19 0.11 0.68 -0.75 4.13 4.35 1xr0B1 VAL 23 HB 0.28 -0.04 -0.06 -0.04 2.12 2.26 1xr0B1 VAL 23 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.74 1xr0B1 VAL 23 HG23 -0.41 -0.02 0.04 -0.04 0.95 0.53 1xr0B1 ILE 24 H 0.31 0.33 0.26 -0.55 8.25 8.60 1xr0B1 ILE 24 HA 0.22 0.02 0.79 -0.75 4.18 4.46 1xr0B1 ILE 24 HB 0.13 -0.10 0.30 -0.04 1.89 2.19 1xr0B1 ILE 24 HG12 0.11 0.02 0.07 -0.04 1.49 1.65 1xr0B1 ILE 24 HG13 0.12 0.23 0.19 -0.04 1.21 1.71 1xr0B1 ILE 24 HG23 0.05 0.04 -0.22 -0.04 0.93 0.76 1xr0B1 ILE 24 HD13 0.06 0.00 0.04 -0.04 0.88 0.95 1xr0B1 ASN 25 H 0.17 0.06 0.11 -0.55 8.53 8.32 1xr0B1 ASN 25 HA -0.97 0.24 0.73 -0.75 4.76 4.00 1xr0B1 ASN 25 HB2 -0.06 0.13 0.07 -0.04 2.88 2.98 1xr0B1 ASN 25 HB3 0.25 0.03 0.11 -0.04 2.79 3.14 1xr0B1 ASN 25 HD21 0.06 0.12 -0.00 -0.04 7.03 7.16 1xr0B1 ASN 25 HD22 0.04 0.01 0.01 -0.04 7.74 7.77 1xr0B1 VAL 26 H -0.44 0.60 0.38 -0.55 8.24 8.22 1xr0B1 VAL 26 HA -0.06 -0.04 0.82 -0.75 4.13 4.09 1xr0B1 VAL 26 HB -0.04 -0.09 0.02 -0.04 2.12 1.97 1xr0B1 VAL 26 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 1xr0B1 VAL 26 HG23 -0.10 0.03 -0.21 -0.04 0.95 0.63 1xr0B1 ASP 27 H -0.03 -0.08 0.06 -0.55 8.40 7.80 1xr0B1 ASP 27 HA -0.02 0.28 0.69 -0.75 4.63 4.83 1xr0B1 ASP 27 HB2 -0.00 -0.07 0.17 -0.04 2.71 2.76 1xr0B1 ASP 27 HB3 -0.01 0.11 0.01 -0.04 2.70 2.77 1xr0B1 ASP 28 H 0.00 0.15 0.11 -0.55 8.40 8.12 1xr0B1 ASP 28 HA -0.00 0.12 0.30 -0.75 4.63 4.29 1xr0B1 ASP 28 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 1xr0B1 ASP 28 HB3 -0.00 -0.08 0.11 -0.04 2.70 2.69 1xr0B1 ASP 29 H -0.00 0.02 -0.10 -0.55 8.40 7.77 1xr0B1 ASP 29 HA -0.01 0.11 0.35 -0.75 4.63 4.33 1xr0B1 ASP 29 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.70 1xr0B1 ASP 29 HB3 -0.00 -0.02 -0.11 -0.04 2.70 2.53 1xr0B1 GLY 30 H -0.01 -0.18 -0.30 -0.55 8.43 7.40 1xr0B1 GLY 30 HA2 -0.02 -0.05 0.22 -0.51 4.01 3.66 1xr0B1 GLY 30 HA3 -0.01 0.29 0.82 -0.51 4.01 4.60 1xr0B1 ASN 31 H -0.01 -0.06 0.04 -0.55 8.53 7.96 1xr0B1 ASN 31 HA 0.00 0.26 0.82 -0.75 4.76 5.09 1xr0B1 ASN 31 HB2 -0.00 -0.10 -0.01 -0.04 2.88 2.73 1xr0B1 ASN 31 HB3 0.00 0.09 0.12 -0.04 2.79 2.96 1xr0B1 ASN 31 HD21 0.00 -0.03 0.03 -0.04 7.03 7.00 1xr0B1 ASN 31 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1xr0B1 GLU 32 H -0.01 -0.06 -0.34 -0.55 8.60 7.64 1xr0B1 GLU 32 HA -0.00 -0.06 0.23 -0.75 4.29 3.70 1xr0B1 GLU 32 HB2 0.02 0.25 0.01 -0.04 2.09 2.33 1xr0B1 GLU 32 HB3 0.03 0.00 -0.04 -0.04 1.99 1.94 1xr0B1 GLU 32 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.23 1xr0B1 GLU 32 HG3 0.01 -0.07 -0.28 -0.04 2.34 1.97 1xr0B1 LEU 33 H 0.01 0.17 0.13 -0.55 8.37 8.14 1xr0B1 LEU 33 HA 0.01 0.23 0.97 -0.75 4.35 4.81 1xr0B1 LEU 33 HB2 0.01 -0.09 0.17 -0.04 1.64 1.69 1xr0B1 LEU 33 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 1xr0B1 LEU 33 HG -0.02 -0.16 -0.01 -0.04 1.64 1.41 1xr0B1 LEU 33 HD13 -0.03 -0.05 -0.42 -0.04 0.93 0.38 1xr0B1 LEU 33 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.69 1xr0B1 GLY 34 H 0.04 0.05 0.14 -0.55 8.43 8.11 1xr0B1 GLY 34 HA2 0.04 0.27 0.81 -0.51 4.01 4.62 1xr0B1 GLY 34 HA3 0.05 -0.05 0.43 -0.51 4.01 3.93 1xr0B1 SER 35 H 0.09 0.14 0.14 -0.55 8.46 8.29 1xr0B1 SER 35 HA 0.15 -0.07 0.56 -0.75 4.49 4.38 1xr0B1 SER 35 HB2 0.09 0.08 0.29 -0.04 3.95 4.37 1xr0B1 SER 35 HB3 0.07 -0.02 -0.35 -0.04 3.93 3.59 1xr0B1 GLY 36 H 0.22 0.68 0.41 -0.55 8.43 9.20 1xr0B1 GLY 36 HA2 0.12 0.07 0.97 -0.51 4.01 4.66 1xr0B1 GLY 36 HA3 0.16 0.20 0.44 -0.51 4.01 4.30 1xr0B1 ILE 37 H 0.16 0.24 0.06 -0.55 8.25 8.16 1xr0B1 ILE 37 HA 0.07 0.08 0.78 -0.75 4.18 4.35 1xr0B1 ILE 37 HB 0.29 -0.03 0.13 -0.04 1.89 2.24 1xr0B1 ILE 37 HG12 0.06 -0.02 -0.19 -0.04 1.49 1.31 1xr0B1 ILE 37 HG13 0.01 0.05 -0.07 -0.04 1.21 1.15 1xr0B1 ILE 37 HG23 0.13 -0.00 -0.25 -0.04 0.93 0.77 1xr0B1 ILE 37 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 1xr0B1 MET 38 H -0.02 0.57 0.26 -0.55 8.47 8.73 1xr0B1 MET 38 HA -0.15 0.08 0.57 -0.75 4.52 4.27 1xr0B1 MET 38 HB2 -0.38 0.01 0.08 -0.04 2.15 1.82 1xr0B1 MET 38 HB3 -0.14 0.02 0.24 -0.04 2.03 2.10 1xr0B1 MET 38 HG2 -0.87 -0.01 -0.11 -0.04 2.63 1.59 1xr0B1 MET 38 HG3 -0.21 -0.03 -0.30 -0.04 2.56 1.99 1xr0B1 MET 38 HE3 -0.26 -0.00 -0.08 -0.04 2.10 1.72 1xr0B1 GLU 39 H -0.20 0.42 0.09 -0.55 8.60 8.36 1xr0B1 GLU 39 HA -0.13 0.14 1.06 -0.75 4.29 4.61 1xr0B1 GLU 39 HB2 -0.22 0.06 0.04 -0.04 2.09 1.94 1xr0B1 GLU 39 HB3 -0.27 -0.11 0.17 -0.04 1.99 1.73 1xr0B1 GLU 39 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.19 1xr0B1 GLU 39 HG3 0.16 -0.03 -0.10 -0.04 2.34 2.33 1xr0B1 LEU 40 H -0.09 0.48 0.16 -0.55 8.37 8.37 1xr0B1 LEU 40 HA -0.20 0.23 1.06 -0.75 4.35 4.69 1xr0B1 LEU 40 HB2 0.12 0.05 0.24 -0.04 1.64 2.02 1xr0B1 LEU 40 HB3 0.33 0.01 0.10 -0.04 1.64 2.03 1xr0B1 LEU 40 HG -0.02 -0.07 -0.46 -0.04 1.64 1.06 1xr0B1 LEU 40 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 1xr0B1 LEU 40 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.90 1xr0B1 THR 41 H -0.15 0.20 -0.05 -0.55 8.28 7.73 1xr0B1 THR 41 HA 0.00 0.09 0.35 -0.75 4.39 4.08 1xr0B1 THR 41 HB -0.02 -0.00 0.17 -0.04 4.32 4.43 1xr0B1 THR 41 HG23 -0.06 -0.01 0.00 -0.04 1.22 1.12 1xr0B1 ASP 42 H 0.01 0.14 0.13 -0.55 8.40 8.14 1xr0B1 ASP 42 HA 0.09 0.17 0.47 -0.75 4.63 4.61 1xr0B1 ASP 42 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1xr0B1 ASP 42 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1xr0B1 THR 43 H 0.06 -0.06 -0.44 -0.55 8.28 7.29 1xr0B1 THR 43 HA 0.35 0.16 0.36 -0.75 4.39 4.50 1xr0B1 THR 43 HB 0.12 -0.02 0.16 -0.04 4.32 4.54 1xr0B1 THR 43 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 1xr0B1 GLU 44 H -0.59 0.31 -0.19 -0.55 8.60 7.58 1xr0B1 GLU 44 HA -0.16 0.10 0.37 -0.75 4.29 3.85 1xr0B1 GLU 44 HB2 -0.05 0.15 -0.51 -0.04 2.09 1.65 1xr0B1 GLU 44 HB3 -0.14 -0.14 -0.12 -0.04 1.99 1.54 1xr0B1 GLU 44 HG2 -0.06 -0.07 -0.08 -0.04 2.34 2.09 1xr0B1 GLU 44 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.28 1xr0B1 LEU 45 H -0.07 0.33 0.02 -0.55 8.37 8.10 1xr0B1 LEU 45 HA -0.23 0.45 1.02 -0.75 4.35 4.84 1xr0B1 LEU 45 HB2 0.14 -0.17 0.11 -0.04 1.64 1.69 1xr0B1 LEU 45 HB3 0.56 -0.04 0.30 -0.04 1.64 2.41 1xr0B1 LEU 45 HG -0.01 0.04 -0.03 -0.04 1.64 1.60 1xr0B1 LEU 45 HD13 0.05 0.01 -0.09 -0.04 0.93 0.87 1xr0B1 LEU 45 HD23 0.13 0.01 -0.03 -0.04 0.89 0.97 1xr0B1 ILE 46 H -0.19 0.31 -0.18 -0.55 8.25 7.64 1xr0B1 ILE 46 HA -0.20 0.00 0.47 -0.75 4.18 3.71 1xr0B1 ILE 46 HB -0.41 -0.03 0.12 -0.04 1.89 1.54 1xr0B1 ILE 46 HG12 -0.15 0.06 -0.08 -0.04 1.49 1.28 1xr0B1 ILE 46 HG13 -0.15 -0.10 -0.17 -0.04 1.21 0.76 1xr0B1 ILE 46 HG23 -0.61 -0.01 -0.22 -0.04 0.93 0.05 1xr0B1 ILE 46 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1xr0B1 LEU 47 H -0.14 0.57 -0.10 -0.55 8.37 8.15 1xr0B1 LEU 47 HA -0.14 0.07 0.71 -0.75 4.35 4.23 1xr0B1 LEU 47 HB2 0.38 0.07 0.11 -0.04 1.64 2.17 1xr0B1 LEU 47 HB3 0.10 -0.05 0.29 -0.04 1.64 1.93 1xr0B1 LEU 47 HG 0.12 0.01 -0.14 -0.04 1.64 1.59 1xr0B1 LEU 47 HD13 -0.22 0.00 -0.25 -0.04 0.93 0.43 1xr0B1 LEU 47 HD23 0.21 -0.00 -0.04 -0.04 0.89 1.02 1xr0B1 TYR 48 H -0.38 0.59 0.21 -0.55 8.29 8.15 1xr0B1 TYR 48 HA -0.02 0.08 0.41 -0.75 4.56 4.28 1xr0B1 TYR 48 HB2 -0.01 -0.18 0.19 -0.04 3.06 3.02 1xr0B1 TYR 48 HB3 -0.01 -0.03 0.06 -0.04 2.98 2.96 1xr0B1 TYR 48 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.06 1xr0B1 TYR 48 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.67 1xr0B1 THR 49 H 0.13 0.36 0.27 -0.55 8.28 8.49 1xr0B1 THR 49 HA 0.10 0.02 0.63 -0.75 4.39 4.39 1xr0B1 THR 49 HB 0.13 0.07 0.07 -0.04 4.32 4.55 1xr0B1 THR 49 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 1xr0B1 ARG 50 H 0.06 0.26 0.20 -0.55 8.46 8.43 1xr0B1 ARG 50 HA 0.03 0.10 0.37 -0.75 4.34 4.09 1xr0B1 ARG 50 HB2 0.04 -0.03 -0.21 -0.04 1.90 1.66 1xr0B1 ARG 50 HB3 0.02 -0.04 0.23 -0.04 1.80 1.97 1xr0B1 ARG 50 HG2 0.03 0.01 0.11 -0.04 1.67 1.78 1xr0B1 ARG 50 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1xr0B1 ARG 50 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 1xr0B1 ARG 50 HD3 0.01 -0.02 0.14 -0.04 3.22 3.31 1xr0B1 LYS 51 H 0.04 -0.02 -0.49 -0.55 8.42 7.39 1xr0B1 LYS 51 HA 0.01 -0.02 0.21 -0.75 4.32 3.76 1xr0B1 LYS 51 HB2 0.01 -0.08 -0.28 -0.04 1.87 1.48 1xr0B1 LYS 51 HB3 -0.00 0.11 0.14 -0.04 1.79 2.00 1xr0B1 LYS 51 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 1xr0B1 LYS 51 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 1xr0B1 LYS 51 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1xr0B1 LYS 51 HD3 -0.01 0.04 0.10 -0.04 1.68 1.76 1xr0B1 LYS 51 HE2 -0.03 0.03 0.05 -0.04 2.99 3.00 1xr0B1 LYS 51 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1xr0B1 ARG 52 H 0.03 0.25 -0.55 -0.55 8.46 7.64 1xr0B1 ARG 52 HA 0.01 0.11 0.62 -0.75 4.34 4.33 1xr0B1 ARG 52 HB2 0.01 0.01 0.01 -0.04 1.90 1.90 1xr0B1 ARG 52 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.69 1xr0B1 ARG 52 HG2 0.00 0.03 0.16 -0.04 1.67 1.82 1xr0B1 ARG 52 HG3 0.01 0.11 -0.23 -0.04 1.67 1.51 1xr0B1 ARG 52 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1xr0B1 ARG 52 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.14 1xr0B1 ASP 53 H 0.02 0.20 0.18 -0.55 8.40 8.26 1xr0B1 ASP 53 HA -0.01 0.09 0.60 -0.75 4.63 4.55 1xr0B1 ASP 53 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 1xr0B1 ASP 53 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 1xr0B1 SER 54 H -0.05 0.21 0.11 -0.55 8.46 8.20 1xr0B1 SER 54 HA -0.05 0.19 0.78 -0.75 4.49 4.65 1xr0B1 SER 54 HB2 -0.09 -0.00 0.14 -0.04 3.95 3.96 1xr0B1 SER 54 HB3 -0.08 -0.03 -0.12 -0.04 3.93 3.66 1xr0B1 VAL 55 H -0.13 0.59 -0.03 -0.55 8.24 8.12 1xr0B1 VAL 55 HA -0.48 0.09 0.61 -0.75 4.13 3.59 1xr0B1 VAL 55 HB -0.51 -0.02 0.24 -0.04 2.12 1.79 1xr0B1 VAL 55 HG13 -0.37 0.00 -0.01 -0.04 0.97 0.55 1xr0B1 VAL 55 HG23 0.02 0.07 0.04 -0.04 0.95 1.04 1xr0B1 LYS 56 H -0.42 0.50 0.13 -0.55 8.42 8.07 1xr0B1 LYS 56 HA -0.18 0.38 0.93 -0.75 4.32 4.70 1xr0B1 LYS 56 HB2 -0.13 -0.01 -0.15 -0.04 1.87 1.54 1xr0B1 LYS 56 HB3 -0.21 -0.10 -0.12 -0.04 1.79 1.33 1xr0B1 LYS 56 HG2 -0.13 0.01 0.01 -0.04 1.46 1.31 1xr0B1 LYS 56 HG3 -0.21 0.01 0.20 -0.04 1.46 1.41 1xr0B1 LYS 56 HD2 -0.09 -0.02 -0.07 -0.04 1.69 1.47 1xr0B1 LYS 56 HD3 -0.06 0.06 -0.23 -0.04 1.68 1.41 1xr0B1 LYS 56 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.86 1xr0B1 LYS 56 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.81 1xr0B1 TRP 57 H 0.48 0.33 0.12 -0.55 7.97 8.34 1xr0B1 TRP 57 HA 0.06 0.27 0.73 -0.75 4.62 4.92 1xr0B1 TRP 57 HB2 0.14 -0.04 0.04 -0.04 3.23 3.34 1xr0B1 TRP 57 HB3 0.13 -0.09 0.06 -0.04 3.23 3.29 1xr0B1 TRP 57 HD1 0.12 0.05 -0.10 -0.04 7.22 7.25 1xr0B1 TRP 57 HE1 0.15 0.08 -0.03 -0.04 10.20 10.36 1xr0B1 TRP 57 HE3 0.14 0.09 0.23 -0.04 7.59 8.02 1xr0B1 TRP 57 HZ2 -0.44 -0.00 -0.03 -0.04 7.44 6.93 1xr0B1 TRP 57 HZ3 0.14 -0.04 0.13 -0.04 7.13 7.32 1xr0B1 TRP 57 HH2 0.27 -0.05 0.01 -0.04 7.19 7.39 1xr0B1 HIS 58 H 0.42 0.20 0.03 -0.55 8.41 8.53 1xr0B1 HIS 58 HA 0.09 0.30 0.68 -0.75 4.63 4.94 1xr0B1 HIS 58 HB2 0.10 0.05 0.06 -0.04 3.26 3.43 1xr0B1 HIS 58 HB3 0.12 -0.04 0.10 -0.04 3.20 3.34 1xr0B1 HIS 58 HD2 0.05 0.12 0.03 -0.04 6.97 7.13 1xr0B1 HIS 58 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 1xr0B1 TYR 59 H 0.25 0.04 -0.69 -0.55 8.29 7.35 1xr0B1 TYR 59 HA 0.06 0.04 0.22 -0.75 4.56 4.14 1xr0B1 TYR 59 HB2 -0.07 0.12 -0.64 -0.04 3.06 2.43 1xr0B1 TYR 59 HB3 -0.08 0.08 0.10 -0.04 2.98 3.03 1xr0B1 TYR 59 HD2 -0.04 -0.01 -0.18 -0.04 7.15 6.89 1xr0B1 TYR 59 HE2 -0.04 0.09 -0.28 -0.04 6.85 6.58 1xr0B1 LEU 60 H 0.07 0.56 0.28 -0.55 8.37 8.73 1xr0B1 LEU 60 HA -0.02 0.13 0.50 -0.75 4.35 4.21 1xr0B1 LEU 60 HB2 -0.05 0.00 0.16 -0.04 1.64 1.71 1xr0B1 LEU 60 HB3 -0.08 0.02 0.09 -0.04 1.64 1.63 1xr0B1 LEU 60 HG -0.00 0.00 -0.27 -0.04 1.64 1.33 1xr0B1 LEU 60 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 1xr0B1 LEU 60 HD23 -0.16 0.04 0.08 -0.04 0.89 0.80 1xr0B1 CYS 61 H 0.16 -0.06 -0.96 -0.55 8.50 7.09 1xr0B1 CYS 61 HA 0.11 0.17 0.39 -0.75 4.58 4.49 1xr0B1 CYS 61 HB2 0.27 -0.01 0.02 -0.04 2.97 3.22 1xr0B1 CYS 61 HB3 0.31 -0.17 -0.09 -0.04 2.97 2.98 1xr0B1 LEU 62 H 0.05 0.06 -0.76 -0.55 8.37 7.18 1xr0B1 LEU 62 HA -0.07 -0.07 0.28 -0.75 4.35 3.74 1xr0B1 LEU 62 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.64 1xr0B1 LEU 62 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 1xr0B1 LEU 62 HG 0.03 -0.05 -0.04 -0.04 1.64 1.53 1xr0B1 LEU 62 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1xr0B1 LEU 62 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.64 1xr0B1 ARG 63 H -0.03 0.06 0.20 -0.55 8.46 8.14 1xr0B1 ARG 63 HA -0.01 0.16 0.54 -0.75 4.34 4.28 1xr0B1 ARG 63 HB2 -0.07 -0.09 -0.23 -0.04 1.90 1.46 1xr0B1 ARG 63 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.64 1xr0B1 ARG 63 HG2 -0.01 0.11 0.14 -0.04 1.67 1.86 1xr0B1 ARG 63 HG3 -0.03 -0.07 -0.02 -0.04 1.67 1.51 1xr0B1 ARG 63 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1xr0B1 ARG 63 HD3 -0.01 0.07 0.16 -0.04 3.22 3.40 1xr0B1 ARG 64 H -0.03 0.34 0.23 -0.55 8.46 8.45 1xr0B1 ARG 64 HA 0.08 0.13 0.63 -0.75 4.34 4.42 1xr0B1 ARG 64 HB2 0.01 -0.05 -0.00 -0.04 1.90 1.82 1xr0B1 ARG 64 HB3 0.04 0.09 0.08 -0.04 1.80 1.97 1xr0B1 ARG 64 HG2 -0.00 0.22 -0.33 -0.04 1.67 1.51 1xr0B1 ARG 64 HG3 -0.03 -0.17 -0.46 -0.04 1.67 0.97 1xr0B1 ARG 64 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1xr0B1 ARG 64 HD3 -0.01 0.04 -0.08 -0.04 3.22 3.13 1xr0B1 TYR 65 H 0.30 0.26 0.15 -0.55 8.29 8.44 1xr0B1 TYR 65 HA 0.11 0.07 1.09 -0.75 4.56 5.08 1xr0B1 TYR 65 HB2 0.22 0.01 0.20 -0.04 3.06 3.45 1xr0B1 TYR 65 HB3 0.07 -0.06 0.04 -0.04 2.98 2.99 1xr0B1 TYR 65 HD2 0.14 -0.02 0.03 -0.04 7.15 7.26 1xr0B1 TYR 65 HE2 -0.40 -0.01 -0.08 -0.04 6.85 6.33 1xr0B1 GLY 66 H 0.11 0.49 0.22 -0.55 8.43 8.70 1xr0B1 GLY 66 HA2 0.15 0.18 0.81 -0.51 4.01 4.64 1xr0B1 GLY 66 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 1xr0B1 TYR 67 H -0.16 0.26 0.21 -0.55 8.29 8.05 1xr0B1 TYR 67 HA -0.19 0.15 0.67 -0.75 4.56 4.44 1xr0B1 TYR 67 HB2 -0.25 0.08 0.06 -0.04 3.06 2.91 1xr0B1 TYR 67 HB3 -0.62 0.08 -0.21 -0.04 2.98 2.19 1xr0B1 TYR 67 HD2 -0.90 -0.07 -0.16 -0.04 7.15 5.99 1xr0B1 TYR 67 HE2 -0.26 0.01 -0.06 -0.04 6.85 6.50 1xr0B1 ASP 68 H -0.13 0.43 0.21 -0.55 8.40 8.36 1xr0B1 ASP 68 HA -0.40 0.20 1.01 -0.75 4.63 4.68 1xr0B1 ASP 68 HB2 -0.14 0.04 -0.03 -0.04 2.71 2.54 1xr0B1 ASP 68 HB3 -0.10 -0.01 0.20 -0.04 2.70 2.75 1xr0B1 SER 69 H -0.48 0.24 0.04 -0.55 8.46 7.71 1xr0B1 SER 69 HA -0.18 0.06 0.39 -0.75 4.49 4.01 1xr0B1 SER 69 HB2 -0.11 0.03 0.03 -0.04 3.95 3.86 1xr0B1 SER 69 HB3 -0.09 0.11 -0.10 -0.04 3.93 3.81 1xr0B1 ASN 70 H -0.05 0.36 0.44 -0.55 8.53 8.74 1xr0B1 ASN 70 HA 0.02 0.03 0.90 -0.75 4.76 4.95 1xr0B1 ASN 70 HB2 -0.00 -0.03 0.18 -0.04 2.88 2.98 1xr0B1 ASN 70 HB3 0.03 0.12 0.39 -0.04 2.79 3.29 1xr0B1 ASN 70 HD21 0.00 0.00 0.05 -0.04 7.03 7.05 1xr0B1 ASN 70 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1xr0B1 LEU 71 H -0.01 0.14 -0.35 -0.55 8.37 7.61 1xr0B1 LEU 71 HA 0.11 0.19 1.20 -0.75 4.35 5.10 1xr0B1 LEU 71 HB2 0.01 0.05 0.05 -0.04 1.64 1.70 1xr0B1 LEU 71 HB3 -0.02 -0.24 0.25 -0.04 1.64 1.59 1xr0B1 LEU 71 HG 0.07 0.24 0.12 -0.04 1.64 2.02 1xr0B1 LEU 71 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1xr0B1 LEU 71 HD23 0.05 -0.03 -0.34 -0.04 0.89 0.52 1xr0B1 PHE 72 H 0.29 0.32 0.08 -0.55 8.34 8.49 1xr0B1 PHE 72 HA 0.09 0.14 0.73 -0.75 4.62 4.82 1xr0B1 PHE 72 HB2 0.02 -0.05 -0.05 -0.04 3.15 3.02 1xr0B1 PHE 72 HB3 0.14 -0.09 0.05 -0.04 3.06 3.12 1xr0B1 PHE 72 HD2 -0.17 -0.00 -0.09 -0.04 7.28 6.97 1xr0B1 PHE 72 HE2 -0.67 0.03 -0.16 -0.04 7.38 6.54 1xr0B1 PHE 72 HZ -1.58 0.00 -0.14 -0.04 7.32 5.57 1xr0B1 SER 73 H 0.09 0.54 0.43 -0.55 8.46 8.97 1xr0B1 SER 73 HA -0.05 0.30 1.11 -0.75 4.49 5.10 1xr0B1 SER 73 HB2 -0.01 0.06 0.05 -0.04 3.95 4.02 1xr0B1 SER 73 HB3 -0.00 -0.08 -0.12 -0.04 3.93 3.69 1xr0B1 PHE 74 H 0.17 0.51 0.25 -0.55 8.34 8.71 1xr0B1 PHE 74 HA 0.02 0.05 0.76 -0.75 4.62 4.70 1xr0B1 PHE 74 HB2 0.07 -0.00 0.04 -0.04 3.15 3.22 1xr0B1 PHE 74 HB3 -0.05 0.06 -0.23 -0.04 3.06 2.79 1xr0B1 PHE 74 HD2 -0.30 0.01 -0.05 -0.04 7.28 6.90 1xr0B1 PHE 74 HE2 -0.82 0.00 -0.08 -0.04 7.38 6.44 1xr0B1 PHE 74 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1xr0B1 GLU 75 H -0.08 0.35 0.19 -0.55 8.60 8.52 1xr0B1 GLU 75 HA -0.97 0.23 1.11 -0.75 4.29 3.90 1xr0B1 GLU 75 HB2 -0.30 -0.09 0.04 -0.04 2.09 1.69 1xr0B1 GLU 75 HB3 -0.17 0.08 0.21 -0.04 1.99 2.06 1xr0B1 GLU 75 HG2 -0.45 0.36 -0.14 -0.04 2.34 2.07 1xr0B1 GLU 75 HG3 -0.24 -0.08 -0.23 -0.04 2.34 1.76 1xr0B1 SER 76 H -0.70 0.36 0.19 -0.55 8.46 7.76 1xr0B1 SER 76 HA -0.12 0.04 0.82 -0.75 4.49 4.48 1xr0B1 SER 76 HB2 0.08 0.17 -0.12 -0.04 3.95 4.04 1xr0B1 SER 76 HB3 -0.33 -0.13 -0.18 -0.04 3.93 3.26 1xr0B1 GLY 77 H -0.00 0.37 0.03 -0.55 8.43 8.28 1xr0B1 GLY 77 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1xr0B1 GLY 77 HA3 0.02 0.10 0.34 -0.51 4.01 3.97 1xr0B1 ARG 78 H 0.03 0.06 0.15 -0.55 8.46 8.14 1xr0B1 ARG 78 HA 0.07 -0.03 0.32 -0.75 4.34 3.94 1xr0B1 ARG 78 HB2 0.03 -0.03 0.17 -0.04 1.90 2.03 1xr0B1 ARG 78 HB3 0.04 0.06 0.01 -0.04 1.80 1.87 1xr0B1 ARG 78 HG2 0.05 -0.04 -0.02 -0.04 1.67 1.62 1xr0B1 ARG 78 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 1xr0B1 ARG 78 HD2 0.03 0.02 -0.03 -0.04 3.22 3.19 1xr0B1 ARG 78 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 1xr0B1 ARG 79 H 0.10 0.04 0.01 -0.55 8.46 8.06 1xr0B1 ARG 79 HA 0.06 0.13 0.59 -0.75 4.34 4.37 1xr0B1 ARG 79 HB2 0.14 0.17 -0.22 -0.04 1.90 1.95 1xr0B1 ARG 79 HB3 0.19 -0.07 0.05 -0.04 1.80 1.93 1xr0B1 ARG 79 HG2 0.12 -0.06 -0.06 -0.04 1.67 1.63 1xr0B1 ARG 79 HG3 0.04 -0.03 -0.29 -0.04 1.67 1.36 1xr0B1 ARG 79 HD2 0.07 0.11 0.05 -0.04 3.22 3.41 1xr0B1 ARG 79 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.17 1xr0B1 CYS 80 H 0.10 0.28 0.15 -0.55 8.50 8.49 1xr0B1 CYS 80 HA 0.02 0.09 0.26 -0.75 4.58 4.20 1xr0B1 CYS 80 HB2 -0.00 0.12 -0.51 -0.04 2.97 2.54 1xr0B1 CYS 80 HB3 -0.05 -0.03 0.05 -0.04 2.97 2.90 1xr0B1 GLN 81 H -0.05 0.20 0.06 -0.55 8.47 8.13 1xr0B1 GLN 81 HA -0.11 0.05 0.37 -0.75 4.36 3.92 1xr0B1 GLN 81 HB2 -0.25 0.14 -0.33 -0.04 2.15 1.67 1xr0B1 GLN 81 HB3 -0.24 -0.00 0.17 -0.04 2.02 1.90 1xr0B1 GLN 81 HG2 -0.70 -0.08 -0.03 -0.04 2.40 1.55 1xr0B1 GLN 81 HG3 -0.29 0.02 0.02 -0.04 2.39 2.10 1xr0B1 GLN 81 HE21 -0.54 0.00 -0.17 -0.04 6.97 6.22 1xr0B1 GLN 81 HE22 -0.21 0.03 -0.03 -0.04 7.69 7.43 1xr0B1 THR 82 H 0.02 0.29 0.36 -0.55 8.28 8.40 1xr0B1 THR 82 HA 0.02 0.18 0.86 -0.75 4.39 4.70 1xr0B1 THR 82 HB 0.06 -0.00 0.00 -0.04 4.32 4.34 1xr0B1 THR 82 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 1xr0B1 GLY 83 H 0.17 0.22 0.16 -0.55 8.43 8.44 1xr0B1 GLY 83 HA2 0.10 -0.04 0.17 -0.51 4.01 3.73 1xr0B1 GLY 83 HA3 0.10 0.22 0.81 -0.51 4.01 4.63 1xr0B1 GLN 84 H 0.08 0.13 0.13 -0.55 8.47 8.26 1xr0B1 GLN 84 HA 0.07 0.30 0.73 -0.75 4.36 4.70 1xr0B1 GLN 84 HB2 0.04 -0.06 0.10 -0.04 2.15 2.20 1xr0B1 GLN 84 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 1xr0B1 GLN 84 HG2 0.03 0.12 -0.18 -0.04 2.40 2.33 1xr0B1 GLN 84 HG3 0.02 -0.04 0.07 -0.04 2.39 2.39 1xr0B1 GLN 84 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1xr0B1 GLN 84 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1xr0B1 GLY 85 H -0.13 0.32 0.18 -0.55 8.43 8.26 1xr0B1 GLY 85 HA2 -0.12 -0.02 0.27 -0.51 4.01 3.63 1xr0B1 GLY 85 HA3 -0.07 0.21 0.76 -0.51 4.01 4.39 1xr0B1 ILE 86 H -0.17 0.11 0.13 -0.55 8.25 7.77 1xr0B1 ILE 86 HA -0.56 0.08 0.74 -0.75 4.18 3.69 1xr0B1 ILE 86 HB -0.12 -0.00 0.04 -0.04 1.89 1.77 1xr0B1 ILE 86 HG12 -0.18 0.03 -0.06 -0.04 1.49 1.23 1xr0B1 ILE 86 HG13 -0.15 -0.06 -0.04 -0.04 1.21 0.92 1xr0B1 ILE 86 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.62 1xr0B1 ILE 86 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 1xr0B1 PHE 87 H -0.38 0.25 0.19 -0.55 8.34 7.85 1xr0B1 PHE 87 HA -0.05 0.17 0.97 -0.75 4.62 4.96 1xr0B1 PHE 87 HB2 -0.25 0.07 0.21 -0.04 3.15 3.14 1xr0B1 PHE 87 HB3 0.28 -0.03 0.04 -0.04 3.06 3.30 1xr0B1 PHE 87 HD2 -1.49 0.05 -0.16 -0.04 7.28 5.63 1xr0B1 PHE 87 HE2 -0.39 -0.04 -0.17 -0.04 7.38 6.74 1xr0B1 PHE 87 HZ 0.12 0.14 0.03 -0.04 7.32 7.58 1xr0B1 ALA 88 H 0.04 0.25 0.18 -0.55 8.40 8.33 1xr0B1 ALA 88 HA 0.06 0.17 1.01 -0.75 4.34 4.82 1xr0B1 ALA 88 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.32 1xr0B1 PHE 89 H 0.15 0.35 0.23 -0.55 8.34 8.51 1xr0B1 PHE 89 HA 0.13 0.40 1.04 -0.75 4.62 5.44 1xr0B1 PHE 89 HB2 0.21 0.26 0.11 -0.04 3.15 3.69 1xr0B1 PHE 89 HB3 0.32 -0.18 -0.01 -0.04 3.06 3.15 1xr0B1 PHE 89 HD2 0.15 -0.08 -0.50 -0.04 7.28 6.82 1xr0B1 PHE 89 HE2 0.34 -0.03 -0.20 -0.04 7.38 7.45 1xr0B1 PHE 89 HZ 0.22 0.00 -0.06 -0.04 7.32 7.44 1xr0B1 LYS 90 H 0.27 0.33 0.34 -0.55 8.42 8.80 1xr0B1 LYS 90 HA 0.13 0.25 1.22 -0.75 4.32 5.17 1xr0B1 LYS 90 HB2 0.09 -0.07 0.23 -0.04 1.87 2.08 1xr0B1 LYS 90 HB3 0.07 0.08 0.10 -0.04 1.79 2.00 1xr0B1 LYS 90 HG2 0.04 0.08 0.01 -0.04 1.46 1.55 1xr0B1 LYS 90 HG3 0.06 -0.07 -0.33 -0.04 1.46 1.08 1xr0B1 LYS 90 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 1xr0B1 LYS 90 HD3 0.03 -0.09 -0.06 -0.04 1.68 1.52 1xr0B1 LYS 90 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1xr0B1 LYS 90 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1xr0B1 CYS 91 H 0.12 0.56 0.30 -0.55 8.50 8.93 1xr0B1 CYS 91 HA 0.09 0.26 0.82 -0.75 4.58 5.00 1xr0B1 CYS 91 HB2 0.08 -0.17 -0.04 -0.04 2.97 2.80 1xr0B1 CYS 91 HB3 0.13 0.07 -0.24 -0.04 2.97 2.89 1xr0B1 ALA 92 H 0.06 0.18 0.19 -0.55 8.40 8.28 1xr0B1 ALA 92 HA 0.03 0.25 0.88 -0.75 4.34 4.74 1xr0B1 ALA 92 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1xr0B1 ARG 93 H 0.02 0.05 0.01 -0.55 8.46 7.99 1xr0B1 ARG 93 HA -0.05 0.23 0.71 -0.75 4.34 4.47 1xr0B1 ARG 93 HB2 0.09 -0.02 0.09 -0.04 1.90 2.01 1xr0B1 ARG 93 HB3 -0.30 -0.01 0.18 -0.04 1.80 1.63 1xr0B1 ARG 93 HG2 0.20 0.07 0.06 -0.04 1.67 1.96 1xr0B1 ARG 93 HG3 0.06 0.05 -0.06 -0.04 1.67 1.69 1xr0B1 ARG 93 HD2 0.19 -0.10 0.07 -0.04 3.22 3.34 1xr0B1 ARG 93 HD3 0.19 0.09 0.05 -0.04 3.22 3.51 1xr0B1 ALA 94 H -0.03 0.24 -0.87 -0.55 8.40 7.18 1xr0B1 ALA 94 HA -0.10 0.01 0.11 -0.75 4.34 3.61 1xr0B1 ALA 94 HB3 0.11 0.11 -0.26 -0.04 1.41 1.33 1xr0B1 GLU 95 H -0.02 0.16 -0.40 -0.55 8.60 7.79 1xr0B1 GLU 95 HA 0.03 0.07 0.34 -0.75 4.29 3.98 1xr0B1 GLU 95 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 1xr0B1 GLU 95 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 1xr0B1 GLU 95 HG2 0.06 0.02 -0.02 -0.04 2.34 2.36 1xr0B1 GLU 95 HG3 0.19 0.00 0.02 -0.04 2.34 2.51 1xr0B1 GLU 96 H -0.17 0.06 -0.19 -0.55 8.60 7.75 1xr0B1 GLU 96 HA -0.04 0.04 0.29 -0.75 4.29 3.82 1xr0B1 GLU 96 HB2 -1.00 0.07 0.13 -0.04 2.09 1.25 1xr0B1 GLU 96 HB3 0.16 0.05 -0.04 -0.04 1.99 2.12 1xr0B1 GLU 96 HG2 -0.07 -0.09 0.10 -0.04 2.34 2.24 1xr0B1 GLU 96 HG3 0.18 0.03 0.05 -0.04 2.34 2.56 1xr0B1 LEU 97 H -1.05 0.37 -0.22 -0.55 8.37 6.92 1xr0B1 LEU 97 HA 0.03 0.04 0.26 -0.75 4.35 3.92 1xr0B1 LEU 97 HB2 -0.76 -0.03 -0.05 -0.04 1.64 0.76 1xr0B1 LEU 97 HB3 -0.38 0.04 0.02 -0.04 1.64 1.29 1xr0B1 LEU 97 HG -0.14 0.00 -0.12 -0.04 1.64 1.33 1xr0B1 LEU 97 HD13 -1.10 -0.02 -0.13 -0.04 0.93 -0.36 1xr0B1 LEU 97 HD23 0.06 -0.01 -0.25 -0.04 0.89 0.65 1xr0B1 PHE 98 H -0.04 0.46 -0.14 -0.55 8.34 8.06 1xr0B1 PHE 98 HA 0.13 -0.02 0.25 -0.75 4.62 4.23 1xr0B1 PHE 98 HB2 -0.67 0.17 0.11 -0.04 3.15 2.72 1xr0B1 PHE 98 HB3 -0.61 -0.04 0.10 -0.04 3.06 2.47 1xr0B1 PHE 98 HD2 -0.44 -0.01 -0.10 -0.04 7.28 6.68 1xr0B1 PHE 98 HE2 -0.69 0.05 -0.20 -0.04 7.38 6.50 1xr0B1 PHE 98 HZ -0.45 0.14 0.06 -0.04 7.32 7.03 1xr0B1 ASN 99 H -0.00 0.56 0.03 -0.55 8.53 8.58 1xr0B1 ASN 99 HA -0.00 -0.03 0.32 -0.75 4.76 4.29 1xr0B1 ASN 99 HB2 -0.00 0.21 0.04 -0.04 2.88 3.09 1xr0B1 ASN 99 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 1xr0B1 ASN 99 HD21 0.05 -0.01 -0.00 -0.04 7.03 7.03 1xr0B1 ASN 99 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1xr0B1 MET 100 H -0.01 0.74 -0.23 -0.55 8.47 8.43 1xr0B1 MET 100 HA -0.00 -0.04 0.37 -0.75 4.52 4.09 1xr0B1 MET 100 HB2 0.10 0.12 0.10 -0.04 2.15 2.43 1xr0B1 MET 100 HB3 0.07 0.01 0.19 -0.04 2.03 2.27 1xr0B1 MET 100 HG2 0.05 0.02 -0.05 -0.04 2.63 2.61 1xr0B1 MET 100 HG3 0.04 -0.05 0.03 -0.04 2.56 2.53 1xr0B1 MET 100 HE3 0.30 -0.00 -0.13 -0.04 2.10 2.22 1xr0B1 LEU 101 H -0.03 0.77 0.12 -0.55 8.37 8.68 1xr0B1 LEU 101 HA -0.21 -0.06 0.31 -0.75 4.35 3.63 1xr0B1 LEU 101 HB2 -0.07 0.18 0.12 -0.04 1.64 1.83 1xr0B1 LEU 101 HB3 -0.47 0.01 0.00 -0.04 1.64 1.14 1xr0B1 LEU 101 HG -0.38 -0.03 -0.08 -0.04 1.64 1.11 1xr0B1 LEU 101 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1xr0B1 LEU 101 HD23 -0.52 -0.02 -0.09 -0.04 0.89 0.22 1xr0B1 GLN 102 H -0.18 0.76 -0.16 -0.55 8.47 8.35 1xr0B1 GLN 102 HA -0.19 -0.03 0.33 -0.75 4.36 3.72 1xr0B1 GLN 102 HB2 -0.08 0.23 0.11 -0.04 2.15 2.37 1xr0B1 GLN 102 HB3 -0.07 -0.06 0.03 -0.04 2.02 1.89 1xr0B1 GLN 102 HG2 -0.15 -0.03 -0.01 -0.04 2.40 2.17 1xr0B1 GLN 102 HG3 -0.27 0.12 -0.16 -0.04 2.39 2.05 1xr0B1 GLN 102 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 1xr0B1 GLN 102 HE22 0.17 -0.02 -0.02 -0.04 7.69 7.78 1xr0B1 GLU 103 H -0.10 0.64 -0.25 -0.55 8.60 8.35 1xr0B1 GLU 103 HA -0.07 0.00 0.62 -0.75 4.29 4.09 1xr0B1 GLU 103 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.02 1xr0B1 GLU 103 HB3 -0.05 0.23 0.27 -0.04 1.99 2.41 1xr0B1 GLU 103 HG2 -0.03 -0.06 -0.02 -0.04 2.34 2.20 1xr0B1 GLU 103 HG3 -0.06 0.05 -0.32 -0.04 2.34 1.96 1xr0B1 ILE 104 H -0.15 0.67 0.08 -0.55 8.25 8.30 1xr0B1 ILE 104 HA -0.16 0.02 0.38 -0.75 4.18 3.66 1xr0B1 ILE 104 HB -0.50 0.02 -0.02 -0.04 1.89 1.35 1xr0B1 ILE 104 HG12 -0.11 -0.03 -0.07 -0.04 1.49 1.24 1xr0B1 ILE 104 HG13 -0.16 0.07 -0.56 -0.04 1.21 0.51 1xr0B1 ILE 104 HG23 -0.59 -0.02 0.00 -0.04 0.93 0.29 1xr0B1 ILE 104 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 1xr0B1 MET 105 H -0.20 0.48 -0.57 -0.55 8.47 7.63 1xr0B1 MET 105 HA -0.19 0.01 0.47 -0.75 4.52 4.06 1xr0B1 MET 105 HB2 -0.15 0.18 -0.01 -0.04 2.15 2.13 1xr0B1 MET 105 HB3 -0.14 -0.02 -0.22 -0.04 2.03 1.60 1xr0B1 MET 105 HG2 -0.31 0.08 -0.13 -0.04 2.63 2.23 1xr0B1 MET 105 HG3 -0.29 -0.03 -0.22 -0.04 2.56 1.98 1xr0B1 MET 105 HE3 -0.40 -0.02 -0.18 -0.04 2.10 1.46 1xr0B1 GLN 106 H -0.11 0.38 -0.08 -0.55 8.47 8.11 1xr0B1 GLN 106 HA -0.06 0.05 0.44 -0.75 4.36 4.03 1xr0B1 GLN 106 HB2 -0.05 0.05 0.07 -0.04 2.15 2.18 1xr0B1 GLN 106 HB3 -0.04 -0.05 0.13 -0.04 2.02 2.02 1xr0B1 GLN 106 HG2 -0.07 -0.01 0.17 -0.04 2.40 2.45 1xr0B1 GLN 106 HG3 -0.07 0.05 0.33 -0.04 2.39 2.66 1xr0B1 GLN 106 HE21 -0.04 0.03 -0.10 -0.04 6.97 6.82 1xr0B1 GLN 106 HE22 -0.02 -0.07 -0.01 -0.04 7.69 7.55 1xr0B1 ASN 107 H -0.09 0.31 -0.50 -0.55 8.53 7.69 1xr0B1 ASN 107 HA -0.05 0.06 0.48 -0.75 4.76 4.50 1xr0B1 ASN 107 HB2 -0.08 0.10 0.09 -0.04 2.88 2.95 1xr0B1 ASN 107 HB3 -0.07 0.04 -0.04 -0.04 2.79 2.68 1xr0B1 ASN 107 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 1xr0B1 ASN 107 HD22 -0.03 -0.05 -0.00 -0.04 7.74 7.62 1xr0B1 ASN 108 H -0.09 0.25 -0.32 -0.55 8.53 7.81 1xr0B1 ASN 108 HA -0.05 0.20 0.87 -0.75 4.76 5.03 1xr0B1 ASN 108 HB2 -0.10 0.07 0.06 -0.04 2.88 2.87 1xr0B1 ASN 108 HB3 -0.09 -0.07 0.13 -0.04 2.79 2.72 1xr0B1 ASN 108 HD21 -0.05 -0.00 0.13 -0.04 7.03 7.07 1xr0B1 ASN 108 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 1xr0B1 SER 109 H -0.06 0.20 -0.39 -0.55 8.46 7.67 1xr0B1 SER 109 HA -0.04 0.01 0.31 -0.75 4.49 4.02 1xr0B1 SER 109 HB2 -0.03 -0.00 -0.46 -0.04 3.95 3.42 1xr0B1 SER 109 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.99 1xr0B1 ILE 110 H -0.08 0.28 -0.49 -0.55 8.25 7.40 1xr0B1 ILE 110 HA -0.06 0.04 0.34 -0.75 4.18 3.75 1xr0B1 ILE 110 HB -0.13 -0.09 -0.04 -0.04 1.89 1.58 1xr0B1 ILE 110 HG12 -0.10 0.05 0.03 -0.04 1.49 1.43 1xr0B1 ILE 110 HG13 -0.12 0.01 0.05 -0.04 1.21 1.11 1xr0B1 ILE 110 HG23 -0.10 0.02 0.02 -0.04 0.93 0.83 1xr0B1 ILE 110 HD13 -0.20 0.01 -0.05 -0.04 0.88 0.60 1xr0B1 ASN 111 H -0.05 0.10 0.15 -0.55 8.53 8.18 1xr0B1 ASN 111 HA -0.03 0.13 0.65 -0.75 4.76 4.75 1xr0B1 ASN 111 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1xr0B1 ASN 111 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.76 1xr0B1 ASN 111 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1xr0B1 ASN 111 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1xr0B1 VAL 112 H -0.03 0.19 0.03 -0.55 8.24 7.88 1xr0B1 VAL 112 HA -0.01 0.15 0.59 -0.75 4.13 4.10 1xr0B1 VAL 112 HB -0.01 -0.02 0.10 -0.04 2.12 2.16 1xr0B1 VAL 112 HG13 -0.17 0.05 -0.29 -0.04 0.97 0.52 1xr0B1 VAL 112 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 1xr0B1 VAL 113 H 0.00 0.12 -0.07 -0.55 8.24 7.75 1xr0B1 VAL 113 HA 0.01 0.01 0.36 -0.75 4.13 3.75 1xr0B1 VAL 113 HB 0.01 0.04 -0.01 -0.04 2.12 2.13 1xr0B1 VAL 113 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 1xr0B1 VAL 113 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 1xr0B1 GLU 114 H 0.02 0.10 0.28 -0.55 8.60 8.45 1xr0B1 GLU 114 HA 0.06 0.05 0.78 -0.75 4.29 4.43 1xr0B1 GLU 114 HB2 0.03 -0.01 0.03 -0.04 2.09 2.09 1xr0B1 GLU 114 HB3 0.06 -0.01 0.06 -0.04 1.99 2.05 1xr0B1 GLU 114 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 1xr0B1 GLU 114 HG3 0.02 -0.00 0.21 -0.04 2.34 2.52 1xr0B1 GLU 115 H 0.04 0.13 0.14 -0.55 8.60 8.36 1xr0B1 GLU 115 HA 0.01 0.14 0.59 -0.75 4.29 4.28 1xr0B1 GLU 115 HB2 0.02 0.00 0.19 -0.04 2.09 2.26 1xr0B1 GLU 115 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 1xr0B1 GLU 115 HG2 0.02 0.02 -0.10 -0.04 2.34 2.23 1xr0B1 GLU 115 HG3 0.02 0.06 -0.03 -0.04 2.34 2.36 1xr0B1 PRO 116 HA 0.01 -0.04 0.45 -0.51 4.44 4.35 1xr0B1 PRO 116 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1xr0B1 PRO 116 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1xr0B1 PRO 116 HG2 0.05 0.06 0.16 -0.04 2.03 2.26 1xr0B1 PRO 116 HG3 0.02 0.04 0.12 -0.04 2.03 2.18 1xr0B1 PRO 116 HD2 0.04 -0.07 0.25 -0.04 3.68 3.87 1xr0B1 PRO 116 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 1xr0B1 VAL 117 H -0.00 0.09 0.14 -0.55 8.24 7.92 1xr0B1 VAL 117 HA 0.01 0.14 0.59 -0.75 4.13 4.12 1xr0B1 VAL 117 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 1xr0B1 VAL 117 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.97 1xr0B1 VAL 117 HG23 -0.00 0.11 -0.53 -0.04 0.95 0.48 1xr0B1 VAL 118 H 0.00 0.02 0.01 -0.55 8.24 7.72 1xr0B1 VAL 118 HA -0.00 -0.06 0.42 -0.75 4.13 3.73 1xr0B1 VAL 118 HB -0.00 0.08 0.10 -0.04 2.12 2.25 1xr0B1 VAL 118 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1xr0B1 VAL 118 HG23 0.00 0.03 -0.28 -0.04 0.95 0.66 1xr0B1 GLU 119 H -0.00 -0.01 0.06 -0.55 8.60 8.10 1xr0B1 GLU 119 HA -0.02 0.28 0.72 -0.75 4.29 4.52 1xr0B1 GLU 119 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 1xr0B1 GLU 119 HB3 0.02 -0.07 0.02 -0.04 1.99 1.91 1xr0B1 GLU 119 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1xr0B1 GLU 119 HG3 -0.05 0.16 -0.11 -0.04 2.34 2.30 1xr0B1 ARG 120 H 0.03 0.19 0.08 -0.55 8.46 8.20 1xr0B1 ARG 120 HA 0.01 0.13 0.75 -0.75 4.34 4.48 1xr0B1 ARG 120 HB2 0.02 0.00 0.04 -0.04 1.90 1.92 1xr0B1 ARG 120 HB3 0.02 0.01 -0.02 -0.04 1.80 1.76 1xr0B1 ARG 120 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1xr0B1 ARG 120 HG3 0.01 0.17 -0.58 -0.04 1.67 1.22 1xr0B1 ARG 120 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1xr0B1 ARG 120 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1xr0B1 ASN 121 H 0.01 0.17 0.06 -0.55 8.53 8.22 1xr0B1 ASN 121 HA 0.01 0.02 0.40 -0.75 4.76 4.44 1xr0B1 ASN 121 HB2 0.02 0.17 -0.09 -0.04 2.88 2.94 1xr0B1 ASN 121 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 1xr0B1 ASN 121 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1xr0B1 ASN 121 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1xr0B1 ASN 122 H 0.04 0.47 0.38 -0.55 8.53 8.87 1xr0B1 ASN 122 HA 0.04 -0.11 0.36 -0.75 4.76 4.30 1xr0B1 ASN 122 HB2 0.01 0.09 -0.38 -0.04 2.88 2.56 1xr0B1 ASN 122 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 1xr0B1 ASN 122 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1xr0B1 ASN 122 HD22 0.01 -0.10 -0.05 -0.04 7.74 7.56 1xr0B1 HIS 123 H 0.12 0.03 0.13 -0.55 8.41 8.15 1xr0B1 HIS 123 HA 0.00 0.17 0.73 -0.75 4.63 4.77 1xr0B1 HIS 123 HB2 0.00 -0.04 0.13 -0.04 3.26 3.31 1xr0B1 HIS 123 HB3 0.00 -0.05 0.12 -0.04 3.20 3.24 1xr0B1 HIS 123 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.83 1xr0B1 HIS 123 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 1xr0B1 GLN 124 H 0.09 -0.06 0.09 -0.55 8.47 8.05 1xr0B1 GLN 124 HA -0.02 0.14 0.55 -0.75 4.36 4.28 1xr0B1 GLN 124 HB2 0.04 -0.05 0.06 -0.04 2.15 2.15 1xr0B1 GLN 124 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 1xr0B1 GLN 124 HG2 0.04 0.04 0.04 -0.04 2.40 2.48 1xr0B1 GLN 124 HG3 0.10 -0.01 -0.02 -0.04 2.39 2.41 1xr0B1 GLN 124 HE21 0.11 -0.05 0.01 -0.04 6.97 7.00 1xr0B1 GLN 124 HE22 0.04 0.03 0.00 -0.04 7.69 7.72 1xr0B1 THR 125 H -0.01 0.18 0.16 -0.55 8.28 8.06 1xr0B1 THR 125 HA -0.01 0.16 0.88 -0.75 4.39 4.67 1xr0B1 THR 125 HB -0.02 0.05 -0.00 -0.04 4.32 4.31 1xr0B1 THR 125 HG23 -0.04 0.05 -0.14 -0.04 1.22 1.05 1xr0B1 GLU 126 H -0.00 0.16 0.11 -0.55 8.60 8.32 1xr0B1 GLU 126 HA -0.00 0.19 0.88 -0.75 4.29 4.61 1xr0B1 GLU 126 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.05 1xr0B1 GLU 126 HB3 -0.00 0.10 -0.06 -0.04 1.99 1.99 1xr0B1 GLU 126 HG2 0.00 0.02 -0.03 -0.04 2.34 2.30 1xr0B1 GLU 126 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1xr0B1 LEU 127 H -0.00 0.13 0.12 -0.55 8.37 8.07 1xr0B1 LEU 127 HA -0.00 0.08 0.53 -0.75 4.35 4.20 1xr0B1 LEU 127 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.73 1xr0B1 LEU 127 HB3 -0.00 0.03 0.08 -0.04 1.64 1.70 1xr0B1 LEU 127 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1xr0B1 LEU 127 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.84 1xr0B1 LEU 127 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1xr0B1 GLU 128 H -0.00 0.18 0.21 -0.55 8.60 8.44 1xr0B1 GLU 128 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1xr0B1 GLU 128 HB2 -0.00 -0.02 -0.50 -0.04 2.09 1.52 1xr0B1 GLU 128 HB3 -0.00 -0.04 -0.10 -0.04 1.99 1.81 1xr0B1 GLU 128 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 1xr0B1 GLU 128 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 1xr0B1 VAL 129 H -0.00 0.09 0.16 -0.55 8.24 7.94 1xr0B1 VAL 129 HA -0.00 0.06 0.36 -0.75 4.13 3.79 1xr0B1 VAL 129 HB -0.00 0.01 0.08 -0.04 2.12 2.17 1xr0B1 VAL 129 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 1xr0B1 VAL 129 HG23 -0.01 0.01 0.06 -0.04 0.95 0.98 1xr0B1 PRO 130 HA -0.00 -0.05 0.40 -0.51 4.44 4.28 1xr0B1 PRO 130 HB2 -0.00 0.17 0.04 -0.04 2.28 2.45 1xr0B1 PRO 130 HB3 -0.00 -0.03 0.13 -0.04 2.02 2.08 1xr0B1 PRO 130 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1xr0B1 PRO 130 HG3 -0.00 0.00 0.10 -0.04 2.03 2.08 1xr0B1 PRO 130 HD2 -0.00 0.11 0.29 -0.04 3.68 4.03 1xr0B1 PRO 130 HD3 -0.00 0.05 0.21 -0.04 3.65 3.87 1xr0B1 ARG 131 H -0.00 0.01 0.14 -0.55 8.46 8.06 1xr0B1 ARG 131 HA -0.00 0.26 0.64 -0.75 4.34 4.48 1xr0B1 ARG 131 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 1xr0B1 ARG 131 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 1xr0B1 ARG 131 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 1xr0B1 ARG 131 HG3 -0.00 0.01 -0.16 -0.04 1.67 1.47 1xr0B1 ARG 131 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1xr0B1 ARG 131 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1xr0B1 THR 132 H -0.00 0.20 0.15 -0.55 8.28 8.08 1xr0B1 THR 132 HA -0.00 0.12 0.57 -0.75 4.39 4.32 1xr0B1 THR 132 HB -0.00 0.12 -0.10 -0.04 4.32 4.30 1xr0B1 THR 132 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 1xr0B1 PRO 133 HA -0.00 -0.01 0.51 -0.51 4.44 4.43 1xr0B1 PRO 133 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.22 1xr0B1 PRO 133 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1xr0B1 PRO 133 HG2 -0.00 0.08 0.10 -0.04 2.03 2.16 1xr0B1 PRO 133 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1xr0B1 PRO 133 HD2 -0.00 0.15 0.21 -0.04 3.68 3.99 1xr0B1 PRO 133 HD3 -0.00 0.12 0.13 -0.04 3.65 3.86 1xr0B1 ARG 134 H -0.00 0.07 0.21 -0.55 8.46 8.18 1xr0B1 ARG 134 HA -0.00 0.18 0.58 -0.75 4.34 4.34 1xr0B1 ARG 134 HB2 -0.00 -0.08 0.04 -0.04 1.90 1.82 1xr0B1 ARG 134 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 1xr0B1 ARG 134 HG2 -0.00 0.06 -0.01 -0.04 1.67 1.68 1xr0B1 ARG 134 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.72 1xr0B1 ARG 134 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1xr0B1 ARG 134 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 1xr0B1 THR 135 H -0.00 -0.08 -0.01 -0.55 8.28 7.64 1xr0B1 THR 135 HA -0.00 -0.04 0.32 -0.75 4.39 3.91 1xr0B1 THR 135 HB -0.00 0.22 0.30 -0.04 4.32 4.80 1xr0B1 THR 135 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 1xr0B1 PRO 136 HA -0.00 0.17 0.23 -0.51 4.44 4.33 1xr0B1 PRO 136 HB2 -0.00 0.04 0.05 -0.04 2.28 2.34 1xr0B1 PRO 136 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 1xr0B1 PRO 136 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 1xr0B1 PRO 136 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1xr0B1 PRO 136 HD2 -0.00 0.10 0.14 -0.04 3.68 3.88 1xr0B1 PRO 136 HD3 -0.00 -0.00 0.11 -0.04 3.65 3.71