============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 5 0.840 57.413 16.038 2.143 -99.200 -91.000 PHE 6 1.000 54.894 22.230 -2.603 -99.200 -91.000 HIS 11 0.900 52.474 34.274 11.256 -99.200 -91.000 PHE 12 1.000 58.792 27.702 12.825 -99.200 -91.000 TYR 13 0.840 61.331 31.371 18.603 -99.200 -91.000 HIS 14 0.900 52.566 36.873 15.188 -99.200 -91.000 PHE 26 1.000 48.645 23.891 19.256 -99.200 -91.000 PHE 29 1.000 52.600 28.694 16.992 -99.200 -91.000 TYR 48 0.840 59.813 23.848 -3.447 -99.200 -91.000 HIS 49 0.900 57.691 29.054 5.573 -99.200 -91.000 PHE 53 1.000 61.750 30.121 9.247 -99.200 -91.000 TRP 55 1.040 56.017 38.227 15.486 -99.200 -91.000 TRP6 55 1.020 54.900 38.511 13.420 -99.200 -91.000 HIS 56 0.900 61.722 36.179 18.558 -99.200 -91.000 PHE 57 1.000 65.414 35.969 11.636 -99.200 -91.000 TYR 63 0.840 59.980 26.906 19.597 -99.200 -91.000 TRP 67 1.040 63.630 25.669 8.926 -99.200 -91.000 TRP6 67 1.020 61.542 25.221 7.919 -99.200 -91.000 HIS 81 0.900 53.168 39.311 9.008 -99.200 -91.000 TYR 91 0.840 67.565 30.307 10.827 -99.200 -91.000 PHE 92 1.000 63.528 29.249 4.747 -99.200 -91.000 TYR 96 0.840 63.360 31.218 -5.770 -99.200 -91.000 PHE 98 1.000 54.588 38.372 -6.283 -99.200 -91.000 TYR 99 0.840 57.655 34.671 -10.157 -99.200 -91.000 HIS 104 0.900 55.522 16.727 -9.405 -99.200 -91.000 HIS 113 0.900 52.386 34.746 2.623 -99.200 -91.000 TYR 114 0.840 51.375 38.445 -0.827 -99.200 -91.000 TYR 124 0.840 49.378 42.466 2.296 -99.200 -91.000 TYR 135 0.840 46.630 29.884 -12.503 -99.200 -91.000 PHE 136 1.000 44.127 33.306 -15.696 -99.200 -91.000 HIS 145 0.900 46.813 30.401 -1.500 -99.200 -91.000 HIS 147 0.900 47.907 36.977 2.856 -99.200 -91.000 HIS 149 0.900 46.993 33.783 8.997 -99.200 -91.000 TRP 150 1.040 40.263 27.113 10.849 -99.200 -91.000 TRP6 150 1.020 38.988 28.150 12.558 -99.200 -91.000 TYR 160 0.840 39.974 36.948 -9.711 -99.200 -91.000 TRP 171 1.040 42.991 27.512 5.798 -99.200 -91.000 TRP6 171 1.020 40.763 27.213 6.551 -99.200 -91.000 TYR 174 0.840 48.929 24.420 13.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xm7B1 ASN -1 HA 0.02 -0.04 0.17 -0.75 4.76 4.16 1xm7B1 ASN -1 HB2 0.02 0.00 0.08 -0.04 2.88 2.94 1xm7B1 ASN -1 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1xm7B1 ASN -1 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1xm7B1 ASN -1 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1xm7B1 ALA 0 H 0.03 0.07 0.08 -0.55 8.40 8.03 1xm7B1 ALA 0 HA 0.03 0.00 0.34 -0.75 4.34 3.96 1xm7B1 ALA 0 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1xm7B1 MET 1 H 0.05 0.15 0.19 -0.55 8.47 8.32 1xm7B1 MET 1 HA -0.04 0.14 0.88 -0.75 4.52 4.75 1xm7B1 MET 1 HB2 0.02 0.03 0.05 -0.04 2.15 2.20 1xm7B1 MET 1 HB3 -0.38 0.02 0.04 -0.04 2.03 1.67 1xm7B1 MET 1 HG2 -0.05 -0.03 0.08 -0.04 2.63 2.58 1xm7B1 MET 1 HG3 -0.00 0.19 -0.25 -0.04 2.56 2.45 1xm7B1 MET 1 HE3 -0.22 -0.00 0.13 -0.04 2.10 1.97 1xm7B1 MET 2 H -0.18 0.08 0.25 -0.55 8.47 8.07 1xm7B1 MET 2 HA -0.06 0.34 1.04 -0.75 4.52 5.09 1xm7B1 MET 2 HB2 -0.05 -0.10 0.07 -0.04 2.15 2.03 1xm7B1 MET 2 HB3 -0.11 0.07 0.05 -0.04 2.03 2.00 1xm7B1 MET 2 HG2 0.16 0.06 -0.05 -0.04 2.63 2.76 1xm7B1 MET 2 HG3 0.03 -0.05 -0.11 -0.04 2.56 2.39 1xm7B1 MET 2 HE3 -0.21 -0.01 -0.08 -0.04 2.10 1.76 1xm7B1 TYR 3 H -0.17 0.49 0.45 -0.55 8.29 8.51 1xm7B1 TYR 3 HA -0.05 0.30 0.94 -0.75 4.56 4.99 1xm7B1 TYR 3 HB2 -0.09 -0.03 0.01 -0.04 3.06 2.90 1xm7B1 TYR 3 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.88 1xm7B1 TYR 3 HD2 -0.02 0.04 -0.28 -0.04 7.15 6.84 1xm7B1 TYR 3 HE2 -0.00 -0.01 -0.11 -0.04 6.85 6.68 1xm7B1 PHE 4 H 0.28 0.50 0.36 -0.55 8.34 8.92 1xm7B1 PHE 4 HA 0.23 0.30 1.12 -0.75 4.62 5.51 1xm7B1 PHE 4 HB2 0.06 -0.05 0.07 -0.04 3.15 3.19 1xm7B1 PHE 4 HB3 0.07 -0.01 0.00 -0.04 3.06 3.09 1xm7B1 PHE 4 HD2 0.03 0.07 -0.18 -0.04 7.28 7.17 1xm7B1 PHE 4 HE2 -0.32 -0.04 -0.23 -0.04 7.38 6.75 1xm7B1 PHE 4 HZ -0.18 -0.02 -0.17 -0.04 7.32 6.91 1xm7B1 ILE 5 H 0.22 0.73 0.43 -0.55 8.25 9.08 1xm7B1 ILE 5 HA 0.11 0.31 0.84 -0.75 4.18 4.68 1xm7B1 ILE 5 HB 0.18 0.04 -0.23 -0.04 1.89 1.83 1xm7B1 ILE 5 HG12 0.03 -0.12 -0.04 -0.04 1.49 1.31 1xm7B1 ILE 5 HG13 0.08 0.11 0.07 -0.04 1.21 1.43 1xm7B1 ILE 5 HG23 0.18 -0.01 -0.21 -0.04 0.93 0.85 1xm7B1 ILE 5 HD13 0.21 0.01 -0.18 -0.04 0.88 0.89 1xm7B1 SER 6 H -0.01 0.38 0.25 -0.55 8.46 8.54 1xm7B1 SER 6 HA -0.26 -0.03 0.51 -0.75 4.49 3.96 1xm7B1 SER 6 HB2 0.08 0.13 -0.38 -0.04 3.95 3.75 1xm7B1 SER 6 HB3 0.06 0.00 -0.59 -0.04 3.93 3.36 1xm7B1 ASP 7 H 0.23 0.56 0.15 -0.55 8.40 8.79 1xm7B1 ASP 7 HA 0.23 0.13 0.48 -0.75 4.63 4.73 1xm7B1 ASP 7 HB2 0.17 0.01 -0.05 -0.04 2.71 2.80 1xm7B1 ASP 7 HB3 0.45 0.03 0.16 -0.04 2.70 3.31 1xm7B1 THR 8 H 0.11 0.03 -0.32 -0.55 8.28 7.56 1xm7B1 THR 8 HA -0.10 0.08 0.33 -0.75 4.39 3.95 1xm7B1 THR 8 HB -1.49 -0.05 -0.04 -0.04 4.32 2.70 1xm7B1 THR 8 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1xm7B1 HIS 9 H -0.13 0.43 -0.15 -0.55 8.41 8.01 1xm7B1 HIS 9 HA 0.06 -0.05 0.07 -0.75 4.63 3.95 1xm7B1 HIS 9 HB2 -0.17 0.23 -0.29 -0.04 3.26 2.99 1xm7B1 HIS 9 HB3 -0.13 -0.12 0.20 -0.04 3.20 3.10 1xm7B1 HIS 9 HD2 0.08 0.33 -0.10 -0.04 6.97 7.24 1xm7B1 HIS 9 HE1 0.56 -0.02 -0.02 -0.04 7.75 8.23 1xm7B1 PHE 10 H -0.33 0.58 0.05 -0.55 8.34 8.08 1xm7B1 PHE 10 HA -0.23 0.07 0.40 -0.75 4.62 4.11 1xm7B1 PHE 10 HB2 -0.47 -0.06 0.15 -0.04 3.15 2.74 1xm7B1 PHE 10 HB3 -0.37 -0.07 -0.02 -0.04 3.06 2.55 1xm7B1 PHE 10 HD2 -1.01 -0.09 -0.09 -0.04 7.28 6.05 1xm7B1 PHE 10 HE2 -0.33 0.06 -0.03 -0.04 7.38 7.03 1xm7B1 PHE 10 HZ 0.20 0.10 -0.08 -0.04 7.32 7.50 1xm7B1 TYR 11 H -0.22 0.16 0.17 -0.55 8.29 7.85 1xm7B1 TYR 11 HA 0.05 0.04 0.35 -0.75 4.56 4.24 1xm7B1 TYR 11 HB2 -0.32 0.04 -0.11 -0.04 3.06 2.64 1xm7B1 TYR 11 HB3 -0.30 0.03 0.15 -0.04 2.98 2.81 1xm7B1 TYR 11 HD2 -0.07 0.05 -0.08 -0.04 7.15 7.02 1xm7B1 TYR 11 HE2 -0.16 -0.01 -0.03 -0.04 6.85 6.62 1xm7B1 HIS 12 H 0.20 0.50 -0.80 -0.55 8.41 7.76 1xm7B1 HIS 12 HA -0.53 0.08 0.58 -0.75 4.63 4.01 1xm7B1 HIS 12 HB2 -0.65 -0.00 -0.05 -0.04 3.26 2.52 1xm7B1 HIS 12 HB3 -0.33 0.17 0.17 -0.04 3.20 3.17 1xm7B1 HIS 12 HD2 -0.70 -0.14 -0.10 -0.04 6.97 5.99 1xm7B1 HIS 12 HE1 -0.52 0.06 -0.05 -0.04 7.75 7.19 1xm7B1 GLU 13 H 0.15 0.44 0.14 -0.55 8.60 8.78 1xm7B1 GLU 13 HA 0.05 0.08 0.35 -0.75 4.29 4.02 1xm7B1 GLU 13 HB2 0.12 0.04 0.10 -0.04 2.09 2.31 1xm7B1 GLU 13 HB3 0.10 0.02 0.11 -0.04 1.99 2.17 1xm7B1 GLU 13 HG2 0.03 0.03 -0.17 -0.04 2.34 2.19 1xm7B1 GLU 13 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1xm7B1 ASN 14 H 0.06 0.14 -0.09 -0.55 8.53 8.10 1xm7B1 ASN 14 HA -0.06 0.13 0.39 -0.75 4.76 4.48 1xm7B1 ASN 14 HB2 0.10 0.02 0.09 -0.04 2.88 3.05 1xm7B1 ASN 14 HB3 0.08 0.03 -0.03 -0.04 2.79 2.83 1xm7B1 ASN 14 HD21 0.03 0.07 -0.02 -0.04 7.03 7.07 1xm7B1 ASN 14 HD22 0.08 -0.01 -0.07 -0.04 7.74 7.70 1xm7B1 ILE 15 H -0.68 0.30 -0.73 -0.55 8.25 6.59 1xm7B1 ILE 15 HA -0.71 0.02 0.38 -0.75 4.18 3.12 1xm7B1 ILE 15 HB -1.15 0.13 0.12 -0.04 1.89 0.95 1xm7B1 ILE 15 HG12 -1.11 -0.06 0.03 -0.04 1.49 0.32 1xm7B1 ILE 15 HG13 -1.02 0.04 0.02 -0.04 1.21 0.22 1xm7B1 ILE 15 HG23 -0.64 -0.00 -0.18 -0.04 0.93 0.07 1xm7B1 ILE 15 HD13 -0.71 -0.02 0.06 -0.04 0.88 0.17 1xm7B1 ILE 16 H -0.24 0.49 -0.32 -0.55 8.25 7.63 1xm7B1 ILE 16 HA -0.23 0.08 0.23 -0.75 4.18 3.51 1xm7B1 ILE 16 HB -0.07 0.12 0.01 -0.04 1.89 1.91 1xm7B1 ILE 16 HG12 -0.07 -0.02 -0.21 -0.04 1.49 1.15 1xm7B1 ILE 16 HG13 0.00 -0.00 -0.00 -0.04 1.21 1.17 1xm7B1 ILE 16 HG23 -0.04 0.02 -0.19 -0.04 0.93 0.67 1xm7B1 ILE 16 HD13 0.04 -0.05 -0.12 -0.04 0.88 0.71 1xm7B1 ASN 17 H -0.16 0.14 -0.50 -0.55 8.53 7.46 1xm7B1 ASN 17 HA -0.07 0.12 0.52 -0.75 4.76 4.58 1xm7B1 ASN 17 HB2 -0.08 0.15 0.18 -0.04 2.88 3.09 1xm7B1 ASN 17 HB3 -0.04 -0.01 -0.00 -0.04 2.79 2.70 1xm7B1 ASN 17 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.92 1xm7B1 ASN 17 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 1xm7B1 LEU 18 H -0.20 0.35 0.01 -0.55 8.37 7.99 1xm7B1 LEU 18 HA -0.09 0.05 0.44 -0.75 4.35 3.99 1xm7B1 LEU 18 HB2 -0.32 -0.02 0.15 -0.04 1.64 1.41 1xm7B1 LEU 18 HB3 -0.16 -0.02 0.02 -0.04 1.64 1.43 1xm7B1 LEU 18 HG -0.21 0.24 -0.09 -0.04 1.64 1.54 1xm7B1 LEU 18 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.63 1xm7B1 LEU 18 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.78 1xm7B1 ASN 19 H -0.25 0.57 -0.12 -0.55 8.53 8.18 1xm7B1 ASN 19 HA -0.07 0.20 0.89 -0.75 4.76 5.03 1xm7B1 ASN 19 HB2 -0.28 0.01 0.23 -0.04 2.88 2.80 1xm7B1 ASN 19 HB3 -0.10 -0.08 0.14 -0.04 2.79 2.70 1xm7B1 ASN 19 HD21 -0.21 -0.05 -0.10 -0.04 7.03 6.63 1xm7B1 ASN 19 HD22 -0.09 0.20 -0.16 -0.04 7.74 7.65 1xm7B1 PRO 20 HA -0.08 0.29 0.42 -0.51 4.44 4.56 1xm7B1 PRO 20 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.14 1xm7B1 PRO 20 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 1xm7B1 PRO 20 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 1xm7B1 PRO 20 HG3 -0.06 0.22 -0.04 -0.04 2.03 2.11 1xm7B1 PRO 20 HD2 -0.01 -0.02 0.07 -0.04 3.68 3.68 1xm7B1 PRO 20 HD3 -0.07 0.40 -1.20 -0.04 3.65 2.75 1xm7B1 GLU 21 H -0.04 0.02 -0.28 -0.55 8.60 7.74 1xm7B1 GLU 21 HA -0.13 0.17 0.59 -0.75 4.29 4.16 1xm7B1 GLU 21 HB2 0.09 -0.07 0.04 -0.04 2.09 2.11 1xm7B1 GLU 21 HB3 -0.53 0.03 -0.10 -0.04 1.99 1.35 1xm7B1 GLU 21 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.31 1xm7B1 GLU 21 HG3 0.24 -0.03 -0.01 -0.04 2.34 2.49 1xm7B1 VAL 22 H -0.32 0.00 -0.09 -0.55 8.24 7.28 1xm7B1 VAL 22 HA -0.44 0.23 0.81 -0.75 4.13 3.97 1xm7B1 VAL 22 HB -1.27 -0.03 -0.01 -0.04 2.12 0.77 1xm7B1 VAL 22 HG13 -0.23 -0.04 0.00 -0.04 0.97 0.66 1xm7B1 VAL 22 HG23 -0.41 0.01 0.05 -0.04 0.95 0.57 1xm7B1 ARG 23 H -0.18 0.39 0.08 -0.55 8.46 8.20 1xm7B1 ARG 23 HA -0.17 0.06 0.66 -0.75 4.34 4.13 1xm7B1 ARG 23 HB2 -0.27 0.27 0.05 -0.04 1.90 1.91 1xm7B1 ARG 23 HB3 -0.47 -0.15 -0.07 -0.04 1.80 1.07 1xm7B1 ARG 23 HG2 -0.30 -0.10 -0.01 -0.04 1.67 1.22 1xm7B1 ARG 23 HG3 -0.47 0.04 -0.04 -0.04 1.67 1.15 1xm7B1 ARG 23 HD2 -1.21 -0.05 -0.06 -0.04 3.22 1.86 1xm7B1 ARG 23 HD3 -0.47 0.04 -0.04 -0.04 3.22 2.71 1xm7B1 PHE 24 H -0.53 0.16 0.19 -0.55 8.34 7.61 1xm7B1 PHE 24 HA -0.06 0.16 0.61 -0.75 4.62 4.57 1xm7B1 PHE 24 HB2 -0.07 -0.02 0.03 -0.04 3.15 3.04 1xm7B1 PHE 24 HB3 -0.10 0.22 -0.29 -0.04 3.06 2.84 1xm7B1 PHE 24 HD2 -0.13 0.25 -0.29 -0.04 7.28 7.07 1xm7B1 PHE 24 HE2 -0.36 0.06 -0.18 -0.04 7.38 6.86 1xm7B1 PHE 24 HZ -0.31 0.02 -0.06 -0.04 7.32 6.93 1xm7B1 LYS 25 H 0.12 0.22 0.13 -0.55 8.42 8.34 1xm7B1 LYS 25 HA -0.04 -0.06 0.49 -0.75 4.32 3.96 1xm7B1 LYS 25 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1xm7B1 LYS 25 HB3 0.06 0.07 0.13 -0.04 1.79 2.00 1xm7B1 LYS 25 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 1xm7B1 LYS 25 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.34 1xm7B1 LYS 25 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1xm7B1 LYS 25 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 1xm7B1 LYS 25 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1xm7B1 LYS 25 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1xm7B1 GLY 26 H -0.26 0.04 0.28 -0.55 8.43 7.93 1xm7B1 GLY 26 HA2 -0.21 -0.06 0.38 -0.51 4.01 3.61 1xm7B1 GLY 26 HA3 -0.03 0.28 0.72 -0.51 4.01 4.47 1xm7B1 PHE 27 H -0.64 0.26 0.12 -0.55 8.34 7.53 1xm7B1 PHE 27 HA -0.98 0.18 0.42 -0.75 4.62 3.48 1xm7B1 PHE 27 HB2 -1.17 0.06 0.10 -0.04 3.15 2.11 1xm7B1 PHE 27 HB3 -1.64 0.12 0.18 -0.04 3.06 1.67 1xm7B1 PHE 27 HD2 -0.42 0.21 -0.06 -0.04 7.28 6.97 1xm7B1 PHE 27 HE2 -0.26 0.12 -0.08 -0.04 7.38 7.12 1xm7B1 PHE 27 HZ -0.20 0.10 0.02 -0.04 7.32 7.19 1xm7B1 GLU 28 H -1.17 -0.00 -0.14 -0.55 8.60 6.74 1xm7B1 GLU 28 HA -0.23 0.15 0.40 -0.75 4.29 3.85 1xm7B1 GLU 28 HB2 -1.39 -0.02 0.06 -0.04 2.09 0.70 1xm7B1 GLU 28 HB3 -1.06 0.04 -0.01 -0.04 1.99 0.91 1xm7B1 GLU 28 HG2 -0.70 -0.13 0.09 -0.04 2.34 1.55 1xm7B1 GLU 28 HG3 -0.71 0.18 0.02 -0.04 2.34 1.79 1xm7B1 ILE 29 H -0.36 0.12 -0.27 -0.55 8.25 7.19 1xm7B1 ILE 29 HA -0.10 0.06 0.44 -0.75 4.18 3.82 1xm7B1 ILE 29 HB -0.09 0.05 0.14 -0.04 1.89 1.95 1xm7B1 ILE 29 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1xm7B1 ILE 29 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 1xm7B1 ILE 29 HG23 0.00 0.03 -0.16 -0.04 0.93 0.75 1xm7B1 ILE 29 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 1xm7B1 VAL 30 H -0.08 0.25 -0.24 -0.55 8.24 7.62 1xm7B1 VAL 30 HA 0.04 0.05 0.38 -0.75 4.13 3.85 1xm7B1 VAL 30 HB -0.05 0.12 0.17 -0.04 2.12 2.32 1xm7B1 VAL 30 HG13 0.13 0.03 -0.09 -0.04 0.97 1.00 1xm7B1 VAL 30 HG23 0.25 0.04 0.04 -0.04 0.95 1.24 1xm7B1 ILE 31 H 0.03 0.38 -0.10 -0.55 8.25 8.01 1xm7B1 ILE 31 HA 0.19 0.35 0.49 -0.75 4.18 4.46 1xm7B1 ILE 31 HB 0.23 0.00 0.17 -0.04 1.89 2.26 1xm7B1 ILE 31 HG12 0.33 -0.00 0.05 -0.04 1.49 1.83 1xm7B1 ILE 31 HG13 0.16 0.24 0.13 -0.04 1.21 1.69 1xm7B1 ILE 31 HG23 0.27 -0.02 -0.16 -0.04 0.93 0.98 1xm7B1 ILE 31 HD13 0.10 -0.07 -0.01 -0.04 0.88 0.86 1xm7B1 LEU 32 H 0.11 0.48 -0.06 -0.55 8.37 8.35 1xm7B1 LEU 32 HA 0.17 0.01 0.36 -0.75 4.35 4.14 1xm7B1 LEU 32 HB2 0.03 0.06 0.15 -0.04 1.64 1.84 1xm7B1 LEU 32 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 1xm7B1 LEU 32 HG 0.11 0.01 0.07 -0.04 1.64 1.79 1xm7B1 LEU 32 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.77 1xm7B1 LEU 32 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 1xm7B1 THR 33 H 0.05 0.60 -0.25 -0.55 8.28 8.13 1xm7B1 THR 33 HA 0.02 -0.02 0.46 -0.75 4.39 4.09 1xm7B1 THR 33 HB 0.04 0.15 0.23 -0.04 4.32 4.69 1xm7B1 THR 33 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1xm7B1 ASN 34 H 0.07 0.63 -0.02 -0.55 8.53 8.66 1xm7B1 ASN 34 HA 0.04 -0.01 0.38 -0.75 4.76 4.42 1xm7B1 ASN 34 HB2 0.11 0.20 0.33 -0.04 2.88 3.47 1xm7B1 ASN 34 HB3 0.08 -0.12 0.14 -0.04 2.79 2.85 1xm7B1 ASN 34 HD21 0.12 -0.11 -0.04 -0.04 7.03 6.97 1xm7B1 ASN 34 HD22 0.15 0.36 -0.33 -0.04 7.74 7.89 1xm7B1 LEU 35 H 0.06 0.42 -0.22 -0.55 8.37 8.08 1xm7B1 LEU 35 HA -0.08 0.02 0.46 -0.75 4.35 3.99 1xm7B1 LEU 35 HB2 0.04 0.04 0.13 -0.04 1.64 1.80 1xm7B1 LEU 35 HB3 -0.10 0.00 -0.05 -0.04 1.64 1.45 1xm7B1 LEU 35 HG 0.16 0.17 -0.05 -0.04 1.64 1.88 1xm7B1 LEU 35 HD13 0.33 -0.04 -0.12 -0.04 0.93 1.06 1xm7B1 LEU 35 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1xm7B1 LEU 36 H -0.01 0.64 -0.04 -0.55 8.37 8.42 1xm7B1 LEU 36 HA -0.07 0.01 0.44 -0.75 4.35 3.98 1xm7B1 LEU 36 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.69 1xm7B1 LEU 36 HB3 -0.01 0.14 0.28 -0.04 1.64 2.01 1xm7B1 LEU 36 HG -0.02 0.01 -0.26 -0.04 1.64 1.34 1xm7B1 LEU 36 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1xm7B1 LEU 36 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 1xm7B1 LYS 37 H -0.02 0.48 -0.24 -0.55 8.42 8.09 1xm7B1 LYS 37 HA -0.02 0.10 0.58 -0.75 4.32 4.23 1xm7B1 LYS 37 HB2 0.00 -0.06 0.20 -0.04 1.87 1.97 1xm7B1 LYS 37 HB3 -0.00 -0.08 0.07 -0.04 1.79 1.74 1xm7B1 LYS 37 HG2 0.00 0.28 0.13 -0.04 1.46 1.84 1xm7B1 LYS 37 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1xm7B1 LYS 37 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 1xm7B1 LYS 37 HD3 0.02 -0.07 -0.28 -0.04 1.68 1.31 1xm7B1 LYS 37 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1xm7B1 LYS 37 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1xm7B1 VAL 38 H -0.10 0.25 -0.54 -0.55 8.24 7.30 1xm7B1 VAL 38 HA -0.02 0.07 0.72 -0.75 4.13 4.14 1xm7B1 VAL 38 HB -0.04 0.09 -0.23 -0.04 2.12 1.90 1xm7B1 VAL 38 HG13 -0.39 0.02 -0.04 -0.04 0.97 0.51 1xm7B1 VAL 38 HG23 0.11 -0.05 0.01 -0.04 0.95 0.98 1xm7B1 LEU 39 H -0.19 0.45 0.17 -0.55 8.37 8.24 1xm7B1 LEU 39 HA -0.27 -0.05 0.49 -0.75 4.35 3.77 1xm7B1 LEU 39 HB2 -0.19 0.05 0.10 -0.04 1.64 1.56 1xm7B1 LEU 39 HB3 -0.19 0.15 -0.16 -0.04 1.64 1.41 1xm7B1 LEU 39 HG -0.37 -0.01 0.01 -0.04 1.64 1.23 1xm7B1 LEU 39 HD13 -0.29 0.06 -0.12 -0.04 0.93 0.53 1xm7B1 LEU 39 HD23 -0.37 -0.03 -0.14 -0.04 0.89 0.31 1xm7B1 LYS 40 H -0.03 0.11 0.21 -0.55 8.42 8.15 1xm7B1 LYS 40 HA -0.03 0.25 0.82 -0.75 4.32 4.60 1xm7B1 LYS 40 HB2 0.02 -0.15 0.05 -0.04 1.87 1.74 1xm7B1 LYS 40 HB3 0.00 -0.00 0.10 -0.04 1.79 1.85 1xm7B1 LYS 40 HG2 0.02 0.13 -0.18 -0.04 1.46 1.40 1xm7B1 LYS 40 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 1xm7B1 LYS 40 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.54 1xm7B1 LYS 40 HD3 -0.01 0.17 -0.16 -0.04 1.68 1.63 1xm7B1 LYS 40 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.79 1xm7B1 LYS 40 HE3 -0.00 0.11 -0.35 -0.04 2.99 2.71 1xm7B1 PRO 41 HA -0.05 -0.04 0.45 -0.51 4.44 4.29 1xm7B1 PRO 41 HB2 -0.02 -0.00 0.09 -0.04 2.28 2.31 1xm7B1 PRO 41 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 1xm7B1 PRO 41 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 1xm7B1 PRO 41 HG3 -0.03 0.08 0.12 -0.04 2.03 2.16 1xm7B1 PRO 41 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1xm7B1 PRO 41 HD3 -0.03 0.23 0.24 -0.04 3.65 4.04 1xm7B1 GLU 42 H -0.00 0.07 -0.23 -0.55 8.60 7.89 1xm7B1 GLU 42 HA -0.01 0.18 0.68 -0.75 4.29 4.39 1xm7B1 GLU 42 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1xm7B1 GLU 42 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1xm7B1 GLU 42 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.17 1xm7B1 GLU 42 HG3 0.02 0.04 -0.11 -0.04 2.34 2.25 1xm7B1 ASP 43 H 0.01 0.34 -0.20 -0.55 8.40 8.00 1xm7B1 ASP 43 HA 0.05 -0.04 0.62 -0.75 4.63 4.50 1xm7B1 ASP 43 HB2 0.03 0.09 0.10 -0.04 2.71 2.89 1xm7B1 ASP 43 HB3 0.25 0.11 0.18 -0.04 2.70 3.19 1xm7B1 THR 44 H 0.04 0.58 0.43 -0.55 8.28 8.78 1xm7B1 THR 44 HA -0.11 0.16 0.98 -0.75 4.39 4.67 1xm7B1 THR 44 HB -0.10 -0.09 0.09 -0.04 4.32 4.18 1xm7B1 THR 44 HG23 -0.52 -0.03 -0.22 -0.04 1.22 0.41 1xm7B1 LEU 45 H -0.17 1.15 0.38 -0.55 8.37 9.19 1xm7B1 LEU 45 HA -0.05 0.10 1.04 -0.75 4.35 4.68 1xm7B1 LEU 45 HB2 -0.13 0.06 -0.08 -0.04 1.64 1.44 1xm7B1 LEU 45 HB3 -0.12 0.09 0.11 -0.04 1.64 1.67 1xm7B1 LEU 45 HG 0.26 -0.10 -0.45 -0.04 1.64 1.31 1xm7B1 LEU 45 HD13 0.09 -0.00 -0.20 -0.04 0.93 0.77 1xm7B1 LEU 45 HD23 -0.23 0.01 -0.15 -0.04 0.89 0.48 1xm7B1 TYR 46 H -0.01 0.65 0.28 -0.55 8.29 8.66 1xm7B1 TYR 46 HA 0.18 0.20 1.02 -0.75 4.56 5.20 1xm7B1 TYR 46 HB2 -0.20 0.09 0.25 -0.04 3.06 3.17 1xm7B1 TYR 46 HB3 0.21 -0.04 -0.07 -0.04 2.98 3.03 1xm7B1 TYR 46 HD2 -0.31 0.06 -0.07 -0.04 7.15 6.80 1xm7B1 TYR 46 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.67 1xm7B1 HIS 47 H 0.45 0.82 0.34 -0.55 8.41 9.47 1xm7B1 HIS 47 HA 0.33 0.28 0.86 -0.75 4.63 5.35 1xm7B1 HIS 47 HB2 0.69 0.11 -0.05 -0.04 3.26 3.97 1xm7B1 HIS 47 HB3 0.23 -0.06 0.12 -0.04 3.20 3.45 1xm7B1 HIS 47 HD2 0.21 0.13 -0.15 -0.04 6.97 7.12 1xm7B1 HIS 47 HE1 0.11 0.20 -0.58 -0.04 7.75 7.43 1xm7B1 LEU 48 H 0.14 0.67 0.32 -0.55 8.37 8.96 1xm7B1 LEU 48 HA 0.24 0.19 0.84 -0.75 4.35 4.87 1xm7B1 LEU 48 HB2 0.17 -0.08 -0.03 -0.04 1.64 1.66 1xm7B1 LEU 48 HB3 0.18 0.03 -0.05 -0.04 1.64 1.75 1xm7B1 LEU 48 HG 0.27 0.12 -0.21 -0.04 1.64 1.78 1xm7B1 LEU 48 HD13 0.10 0.05 -0.26 -0.04 0.93 0.77 1xm7B1 LEU 48 HD23 0.21 0.00 -0.31 -0.04 0.89 0.74 1xm7B1 GLY 49 H 0.54 0.05 -0.40 -0.55 8.43 8.08 1xm7B1 GLY 49 HA2 -0.04 -0.16 0.36 -0.51 4.01 3.67 1xm7B1 GLY 49 HA3 -0.18 0.27 0.90 -0.51 4.01 4.49 1xm7B1 ASP 50 H -0.11 -0.01 0.18 -0.55 8.40 7.92 1xm7B1 ASP 50 HA 0.01 0.02 0.26 -0.75 4.63 4.16 1xm7B1 ASP 50 HB2 0.08 0.19 0.20 -0.04 2.71 3.14 1xm7B1 ASP 50 HB3 -0.36 0.07 0.14 -0.04 2.70 2.52 1xm7B1 PHE 51 H 0.07 0.05 -0.03 -0.55 8.34 7.88 1xm7B1 PHE 51 HA -0.20 0.09 0.33 -0.75 4.62 4.08 1xm7B1 PHE 51 HB2 -0.40 0.01 -0.03 -0.04 3.15 2.69 1xm7B1 PHE 51 HB3 -0.07 -0.07 0.10 -0.04 3.06 2.98 1xm7B1 PHE 51 HD2 -0.20 -0.06 -0.10 -0.04 7.28 6.89 1xm7B1 PHE 51 HE2 -1.19 0.06 -0.11 -0.04 7.38 6.10 1xm7B1 PHE 51 HZ -1.22 0.09 -0.07 -0.04 7.32 6.07 1xm7B1 THR 52 H 0.02 0.16 0.03 -0.55 8.28 7.94 1xm7B1 THR 52 HA -0.12 0.13 0.89 -0.75 4.39 4.54 1xm7B1 THR 52 HB -0.78 0.01 -0.16 -0.04 4.32 3.35 1xm7B1 THR 52 HG23 -0.50 -0.01 -0.22 -0.04 1.22 0.44 1xm7B1 TRP 53 H 0.17 0.74 0.18 -0.55 7.97 8.50 1xm7B1 TRP 53 HA -0.16 0.10 0.50 -0.75 4.62 4.29 1xm7B1 TRP 53 HB2 0.03 0.07 -0.15 -0.04 3.23 3.14 1xm7B1 TRP 53 HB3 -0.03 0.01 -0.19 -0.04 3.23 2.98 1xm7B1 TRP 53 HD1 0.05 0.03 -0.01 -0.04 7.22 7.25 1xm7B1 TRP 53 HE1 -0.21 0.02 0.01 -0.04 10.20 9.98 1xm7B1 TRP 53 HE3 -0.16 -0.04 -0.26 -0.04 7.59 7.09 1xm7B1 TRP 53 HZ2 -0.44 0.03 -0.01 -0.04 7.44 6.98 1xm7B1 TRP 53 HZ3 -0.11 -0.08 -0.07 -0.04 7.13 6.83 1xm7B1 TRP 53 HH2 -0.86 0.02 -0.02 -0.04 7.19 6.28 1xm7B1 HIS 54 H -0.36 0.20 0.01 -0.55 8.41 7.71 1xm7B1 HIS 54 HA -0.33 0.18 0.44 -0.75 4.63 4.16 1xm7B1 HIS 54 HB2 -0.11 -0.09 0.15 -0.04 3.26 3.17 1xm7B1 HIS 54 HB3 -0.13 0.20 -0.04 -0.04 3.20 3.18 1xm7B1 HIS 54 HD2 0.16 0.06 -0.12 -0.04 6.97 7.03 1xm7B1 HIS 54 HE1 -0.69 0.20 0.07 -0.04 7.75 7.29 1xm7B1 PHE 55 H 0.17 0.21 0.06 -0.55 8.34 8.23 1xm7B1 PHE 55 HA 0.02 0.23 0.93 -0.75 4.62 5.05 1xm7B1 PHE 55 HB2 0.07 0.03 0.06 -0.04 3.15 3.28 1xm7B1 PHE 55 HB3 0.13 0.06 0.17 -0.04 3.06 3.38 1xm7B1 PHE 55 HD2 0.15 0.02 -0.07 -0.04 7.28 7.34 1xm7B1 PHE 55 HE2 0.22 -0.01 -0.11 -0.04 7.38 7.44 1xm7B1 PHE 55 HZ 0.18 -0.04 -0.13 -0.04 7.32 7.29 1xm7B1 ASN 56 H 0.43 0.11 -0.21 -0.55 8.53 8.31 1xm7B1 ASN 56 HA 0.02 0.22 0.68 -0.75 4.76 4.93 1xm7B1 ASN 56 HB2 -0.10 0.05 0.09 -0.04 2.88 2.87 1xm7B1 ASN 56 HB3 -0.24 -0.03 0.20 -0.04 2.79 2.68 1xm7B1 ASN 56 HD21 -0.07 0.08 0.00 -0.04 7.03 6.99 1xm7B1 ASN 56 HD22 -0.17 -0.01 0.06 -0.04 7.74 7.58 1xm7B1 ASP 57 H 0.03 0.46 -0.11 -0.55 8.40 8.23 1xm7B1 ASP 57 HA -0.09 -0.04 0.34 -0.75 4.63 4.08 1xm7B1 ASP 57 HB2 0.11 0.16 0.07 -0.04 2.71 3.01 1xm7B1 ASP 57 HB3 0.06 0.14 0.18 -0.04 2.70 3.05 1xm7B1 LYS 58 H -0.18 0.77 0.20 -0.55 8.42 8.65 1xm7B1 LYS 58 HA -0.03 0.14 0.32 -0.75 4.32 4.00 1xm7B1 LYS 58 HB2 -0.02 0.05 0.12 -0.04 1.87 1.99 1xm7B1 LYS 58 HB3 -0.05 0.01 0.07 -0.04 1.79 1.79 1xm7B1 LYS 58 HG2 0.00 0.04 0.11 -0.04 1.46 1.58 1xm7B1 LYS 58 HG3 0.09 -0.04 -0.16 -0.04 1.46 1.31 1xm7B1 LYS 58 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 1xm7B1 LYS 58 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1xm7B1 LYS 58 HE2 0.14 -0.05 -0.01 -0.04 2.99 3.03 1xm7B1 LYS 58 HE3 0.07 0.04 0.01 -0.04 2.99 3.06 1xm7B1 ASN 59 H 0.02 -0.10 -0.33 -0.55 8.53 7.58 1xm7B1 ASN 59 HA -0.19 0.36 0.93 -0.75 4.76 5.10 1xm7B1 ASN 59 HB2 -1.55 -0.16 0.03 -0.04 2.88 1.16 1xm7B1 ASN 59 HB3 -0.81 0.08 0.16 -0.04 2.79 2.17 1xm7B1 ASN 59 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.90 1xm7B1 ASN 59 HD22 -0.12 0.11 0.04 -0.04 7.74 7.73 1xm7B1 GLU 60 H -0.06 0.36 -0.19 -0.55 8.60 8.17 1xm7B1 GLU 60 HA 0.01 0.04 0.31 -0.75 4.29 3.89 1xm7B1 GLU 60 HB2 -0.03 0.19 0.10 -0.04 2.09 2.31 1xm7B1 GLU 60 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 1xm7B1 GLU 60 HG2 -0.06 0.01 -0.60 -0.04 2.34 1.65 1xm7B1 GLU 60 HG3 -0.02 0.06 -0.12 -0.04 2.34 2.22 1xm7B1 TYR 61 H -0.26 -0.05 -0.47 -0.55 8.29 6.97 1xm7B1 TYR 61 HA -0.18 0.22 0.33 -0.75 4.56 4.18 1xm7B1 TYR 61 HB2 -0.59 -0.12 0.02 -0.04 3.06 2.33 1xm7B1 TYR 61 HB3 -0.67 0.09 -0.04 -0.04 2.98 2.31 1xm7B1 TYR 61 HD2 -1.07 0.03 -0.06 -0.04 7.15 6.02 1xm7B1 TYR 61 HE2 -0.35 0.04 0.01 -0.04 6.85 6.51 1xm7B1 LEU 62 H 0.05 0.00 -0.12 -0.55 8.37 7.75 1xm7B1 LEU 62 HA -0.25 0.13 0.39 -0.75 4.35 3.87 1xm7B1 LEU 62 HB2 -0.00 -0.03 0.00 -0.04 1.64 1.57 1xm7B1 LEU 62 HB3 -0.68 0.13 -0.03 -0.04 1.64 1.02 1xm7B1 LEU 62 HG 0.15 -0.15 -0.03 -0.04 1.64 1.58 1xm7B1 LEU 62 HD13 -0.03 0.06 -0.04 -0.04 0.93 0.88 1xm7B1 LEU 62 HD23 -0.52 0.01 -0.10 -0.04 0.89 0.23 1xm7B1 ARG 63 H 0.08 -0.06 -0.35 -0.55 8.46 7.58 1xm7B1 ARG 63 HA 0.21 0.13 0.39 -0.75 4.34 4.32 1xm7B1 ARG 63 HB2 0.11 -0.05 0.07 -0.04 1.90 1.99 1xm7B1 ARG 63 HB3 0.07 0.03 0.08 -0.04 1.80 1.93 1xm7B1 ARG 63 HG2 0.06 0.07 -0.28 -0.04 1.67 1.48 1xm7B1 ARG 63 HG3 0.08 0.04 0.03 -0.04 1.67 1.78 1xm7B1 ARG 63 HD2 0.05 -0.04 0.00 -0.04 3.22 3.20 1xm7B1 ARG 63 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1xm7B1 ILE 64 H 0.07 0.40 -0.24 -0.55 8.25 7.93 1xm7B1 ILE 64 HA 0.04 0.07 0.46 -0.75 4.18 4.01 1xm7B1 ILE 64 HB 0.06 0.03 0.18 -0.04 1.89 2.12 1xm7B1 ILE 64 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 1xm7B1 ILE 64 HG13 0.04 0.15 0.10 -0.04 1.21 1.46 1xm7B1 ILE 64 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 1xm7B1 ILE 64 HD13 0.06 -0.05 -0.09 -0.04 0.88 0.76 1xm7B1 TRP 65 H 0.19 0.39 -0.12 -0.55 7.97 7.88 1xm7B1 TRP 65 HA -0.00 0.03 0.35 -0.75 4.62 4.25 1xm7B1 TRP 65 HB2 -0.10 -0.10 0.08 -0.04 3.23 3.06 1xm7B1 TRP 65 HB3 -0.06 0.06 0.20 -0.04 3.23 3.39 1xm7B1 TRP 65 HD1 0.03 0.04 -0.18 -0.04 7.22 7.07 1xm7B1 TRP 65 HE1 -0.81 0.40 -0.01 -0.04 10.20 9.74 1xm7B1 TRP 65 HE3 0.33 -0.02 -0.06 -0.04 7.59 7.79 1xm7B1 TRP 65 HZ2 -0.08 -0.01 -0.13 -0.04 7.44 7.18 1xm7B1 TRP 65 HZ3 0.37 -0.02 -0.13 -0.04 7.13 7.31 1xm7B1 TRP 65 HH2 0.42 -0.06 -0.17 -0.04 7.19 7.34 1xm7B1 LYS 66 H 0.33 0.35 -0.26 -0.55 8.42 8.29 1xm7B1 LYS 66 HA 0.10 0.08 0.39 -0.75 4.32 4.14 1xm7B1 LYS 66 HB2 0.47 -0.04 0.13 -0.04 1.87 2.39 1xm7B1 LYS 66 HB3 0.18 0.09 0.14 -0.04 1.79 2.16 1xm7B1 LYS 66 HG2 0.06 0.01 -0.09 -0.04 1.46 1.39 1xm7B1 LYS 66 HG3 0.12 0.08 0.09 -0.04 1.46 1.70 1xm7B1 LYS 66 HD2 0.15 -0.09 -0.02 -0.04 1.69 1.69 1xm7B1 LYS 66 HD3 0.11 -0.08 0.00 -0.04 1.68 1.67 1xm7B1 LYS 66 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1xm7B1 LYS 66 HE3 -0.07 0.26 0.08 -0.04 2.99 3.22 1xm7B1 ALA 67 H 0.04 0.30 -0.25 -0.55 8.40 7.95 1xm7B1 ALA 67 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1xm7B1 ALA 67 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 1xm7B1 LEU 68 H -0.13 0.25 -0.49 -0.55 8.37 7.45 1xm7B1 LEU 68 HA -0.12 -0.06 0.36 -0.75 4.35 3.78 1xm7B1 LEU 68 HB2 -0.43 0.29 0.11 -0.04 1.64 1.57 1xm7B1 LEU 68 HB3 -0.29 0.04 -0.06 -0.04 1.64 1.28 1xm7B1 LEU 68 HG -0.09 0.09 0.00 -0.04 1.64 1.59 1xm7B1 LEU 68 HD13 -0.21 -0.05 -0.03 -0.04 0.93 0.60 1xm7B1 LEU 68 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.73 1xm7B1 PRO 69 HA -0.10 0.07 0.46 -0.51 4.44 4.36 1xm7B1 PRO 69 HB2 -0.07 -0.14 -0.38 -0.04 2.28 1.65 1xm7B1 PRO 69 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.96 1xm7B1 PRO 69 HG2 -0.12 -0.05 -0.31 -0.04 2.03 1.51 1xm7B1 PRO 69 HG3 -0.07 0.11 -0.01 -0.04 2.03 2.01 1xm7B1 PRO 69 HD2 -0.12 0.03 0.18 -0.04 3.68 3.73 1xm7B1 PRO 69 HD3 -0.08 0.11 0.18 -0.04 3.65 3.81 1xm7B1 GLY 70 H -0.08 0.00 0.12 -0.55 8.43 7.92 1xm7B1 GLY 70 HA2 -0.07 0.25 0.38 -0.51 4.01 4.05 1xm7B1 GLY 70 HA3 -0.11 0.08 0.53 -0.51 4.01 4.00 1xm7B1 ARG 71 H -0.08 0.58 0.33 -0.55 8.46 8.74 1xm7B1 ARG 71 HA -0.06 0.10 0.65 -0.75 4.34 4.27 1xm7B1 ARG 71 HB2 -0.04 0.07 0.14 -0.04 1.90 2.02 1xm7B1 ARG 71 HB3 -0.09 -0.06 0.18 -0.04 1.80 1.80 1xm7B1 ARG 71 HG2 -0.05 -0.08 -0.19 -0.04 1.67 1.32 1xm7B1 ARG 71 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 1xm7B1 ARG 71 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.21 1xm7B1 ARG 71 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05 1xm7B1 LYS 72 H -0.01 0.13 0.20 -0.55 8.42 8.18 1xm7B1 LYS 72 HA 0.02 0.35 1.17 -0.75 4.32 5.10 1xm7B1 LYS 72 HB2 0.01 -0.04 0.21 -0.04 1.87 2.01 1xm7B1 LYS 72 HB3 0.22 -0.06 0.03 -0.04 1.79 1.94 1xm7B1 LYS 72 HG2 -0.35 -0.04 -0.20 -0.04 1.46 0.82 1xm7B1 LYS 72 HG3 -0.22 0.09 -0.55 -0.04 1.46 0.74 1xm7B1 LYS 72 HD2 -0.30 0.02 -0.04 -0.04 1.69 1.33 1xm7B1 LYS 72 HD3 -0.97 -0.15 -0.08 -0.04 1.68 0.43 1xm7B1 LYS 72 HE2 -0.86 0.34 0.00 -0.04 2.99 2.44 1xm7B1 LYS 72 HE3 -0.90 -0.16 -0.16 -0.04 2.99 1.73 1xm7B1 ILE 73 H 0.07 0.76 0.37 -0.55 8.25 8.90 1xm7B1 ILE 73 HA 0.21 0.15 1.07 -0.75 4.18 4.86 1xm7B1 ILE 73 HB -0.01 0.01 0.05 -0.04 1.89 1.89 1xm7B1 ILE 73 HG12 0.15 0.01 -0.13 -0.04 1.49 1.49 1xm7B1 ILE 73 HG13 0.16 -0.01 -0.11 -0.04 1.21 1.22 1xm7B1 ILE 73 HG23 0.43 -0.02 -0.30 -0.04 0.93 0.99 1xm7B1 ILE 73 HD13 -0.12 -0.04 -0.44 -0.04 0.88 0.24 1xm7B1 LEU 74 H 0.01 0.91 0.41 -0.55 8.37 9.16 1xm7B1 LEU 74 HA -0.08 0.30 1.12 -0.75 4.35 4.94 1xm7B1 LEU 74 HB2 -2.36 0.06 -0.11 -0.04 1.64 -0.82 1xm7B1 LEU 74 HB3 -0.63 -0.01 0.13 -0.04 1.64 1.10 1xm7B1 LEU 74 HG -1.38 -0.03 -0.12 -0.04 1.64 0.07 1xm7B1 LEU 74 HD13 -0.26 -0.04 -0.21 -0.04 0.93 0.38 1xm7B1 LEU 74 HD23 -0.26 -0.04 -0.19 -0.04 0.89 0.36 1xm7B1 VAL 75 H 0.10 0.67 0.19 -0.55 8.24 8.65 1xm7B1 VAL 75 HA 0.16 0.17 0.71 -0.75 4.13 4.41 1xm7B1 VAL 75 HB 0.16 -0.07 0.02 -0.04 2.12 2.19 1xm7B1 VAL 75 HG13 0.10 -0.01 -0.34 -0.04 0.97 0.68 1xm7B1 VAL 75 HG23 0.14 0.01 -0.32 -0.04 0.95 0.74 1xm7B1 MET 76 H 0.05 0.56 -0.01 -0.55 8.47 8.52 1xm7B1 MET 76 HA -0.04 -0.29 0.33 -0.75 4.52 3.76 1xm7B1 MET 76 HB2 0.08 0.22 0.15 -0.04 2.15 2.56 1xm7B1 MET 76 HB3 0.03 0.13 0.00 -0.04 2.03 2.15 1xm7B1 MET 76 HG2 -0.04 -0.18 -0.07 -0.04 2.63 2.30 1xm7B1 MET 76 HG3 -0.02 0.08 -0.10 -0.04 2.56 2.47 1xm7B1 MET 76 HE3 0.00 0.02 -0.29 -0.04 2.10 1.80 1xm7B1 GLY 77 H -0.12 -0.24 0.28 -0.55 8.43 7.80 1xm7B1 GLY 77 HA2 -0.54 0.31 0.80 -0.51 4.01 4.07 1xm7B1 GLY 77 HA3 -0.78 -0.16 0.43 -0.51 4.01 2.99 1xm7B1 ASN 78 H -0.25 0.15 0.16 -0.55 8.53 8.05 1xm7B1 ASN 78 HA -0.01 0.22 0.34 -0.75 4.76 4.56 1xm7B1 ASN 78 HB2 -0.13 -0.01 0.13 -0.04 2.88 2.83 1xm7B1 ASN 78 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.70 1xm7B1 ASN 78 HD21 0.19 0.04 -0.00 -0.04 7.03 7.22 1xm7B1 ASN 78 HD22 0.28 -0.03 -0.01 -0.04 7.74 7.93 1xm7B1 HIS 79 H -0.10 -0.09 -0.22 -0.55 8.41 7.46 1xm7B1 HIS 79 HA 0.00 0.25 0.66 -0.75 4.63 4.79 1xm7B1 HIS 79 HB2 0.13 -0.15 0.01 -0.04 3.26 3.21 1xm7B1 HIS 79 HB3 0.01 0.07 0.04 -0.04 3.20 3.28 1xm7B1 HIS 79 HD2 0.17 0.12 -0.21 -0.04 6.97 7.01 1xm7B1 HIS 79 HE1 0.52 0.04 -0.02 -0.04 7.75 8.25 1xm7B1 ASP 80 H 0.00 0.10 -0.29 -0.55 8.40 7.67 1xm7B1 ASP 80 HA 0.06 -0.00 0.48 -0.75 4.63 4.41 1xm7B1 ASP 80 HB2 -0.01 0.25 0.20 -0.04 2.71 3.10 1xm7B1 ASP 80 HB3 0.02 0.08 -0.04 -0.04 2.70 2.72 1xm7B1 LYS 81 H 0.08 -0.06 0.19 -0.55 8.42 8.07 1xm7B1 LYS 81 HA 0.04 0.25 0.84 -0.75 4.32 4.70 1xm7B1 LYS 81 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 1xm7B1 LYS 81 HB3 0.02 -0.01 0.01 -0.04 1.79 1.76 1xm7B1 LYS 81 HG2 0.03 0.11 -0.15 -0.04 1.46 1.41 1xm7B1 LYS 81 HG3 0.02 0.01 -0.89 -0.04 1.46 0.56 1xm7B1 LYS 81 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1xm7B1 LYS 81 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1xm7B1 LYS 81 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 1xm7B1 LYS 81 HE3 0.06 0.19 0.03 -0.04 2.99 3.24 1xm7B1 ASP 82 H 0.16 0.06 0.11 -0.55 8.40 8.18 1xm7B1 ASP 82 HA 0.06 0.19 0.58 -0.75 4.63 4.70 1xm7B1 ASP 82 HB2 0.23 0.09 0.13 -0.04 2.71 3.12 1xm7B1 ASP 82 HB3 0.42 -0.02 0.19 -0.04 2.70 3.25 1xm7B1 LYS 83 H 0.03 0.67 0.05 -0.55 8.42 8.62 1xm7B1 LYS 83 HA 0.03 0.00 0.20 -0.75 4.32 3.80 1xm7B1 LYS 83 HB2 0.01 0.09 0.04 -0.04 1.87 1.97 1xm7B1 LYS 83 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1xm7B1 LYS 83 HG2 -0.02 0.03 -0.14 -0.04 1.46 1.30 1xm7B1 LYS 83 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1xm7B1 LYS 83 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 1xm7B1 LYS 83 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1xm7B1 LYS 83 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.90 1xm7B1 LYS 83 HE3 -0.05 -0.03 -0.11 -0.04 2.99 2.77 1xm7B1 GLU 84 H -0.02 0.08 -0.25 -0.55 8.60 7.86 1xm7B1 GLU 84 HA -0.04 0.15 0.38 -0.75 4.29 4.02 1xm7B1 GLU 84 HB2 -0.03 -0.00 0.08 -0.04 2.09 2.10 1xm7B1 GLU 84 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.87 1xm7B1 GLU 84 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 1xm7B1 GLU 84 HG3 -0.06 0.04 -0.07 -0.04 2.34 2.21 1xm7B1 SER 85 H -0.14 0.07 -0.16 -0.55 8.46 7.68 1xm7B1 SER 85 HA -0.27 0.13 0.39 -0.75 4.49 3.99 1xm7B1 SER 85 HB2 -0.90 0.03 0.06 -0.04 3.95 3.10 1xm7B1 SER 85 HB3 -1.33 -0.00 0.01 -0.04 3.93 2.56 1xm7B1 LEU 86 H -0.02 0.38 -0.30 -0.55 8.37 7.89 1xm7B1 LEU 86 HA 0.41 0.03 0.42 -0.75 4.35 4.45 1xm7B1 LEU 86 HB2 0.09 0.15 -0.01 -0.04 1.64 1.82 1xm7B1 LEU 86 HB3 0.19 -0.02 -0.07 -0.04 1.64 1.70 1xm7B1 LEU 86 HG 0.34 0.17 -0.12 -0.04 1.64 1.99 1xm7B1 LEU 86 HD13 0.09 -0.05 -0.24 -0.04 0.93 0.70 1xm7B1 LEU 86 HD23 0.59 -0.02 -0.09 -0.04 0.89 1.33 1xm7B1 LYS 87 H -0.01 0.41 -0.29 -0.55 8.42 7.98 1xm7B1 LYS 87 HA 0.05 0.03 0.29 -0.75 4.32 3.95 1xm7B1 LYS 87 HB2 -0.05 0.18 0.09 -0.04 1.87 2.04 1xm7B1 LYS 87 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1xm7B1 LYS 87 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1xm7B1 LYS 87 HG3 -0.02 0.34 0.15 -0.04 1.46 1.89 1xm7B1 LYS 87 HD2 -0.04 -0.01 0.06 -0.04 1.69 1.66 1xm7B1 LYS 87 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1xm7B1 LYS 87 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1xm7B1 LYS 87 HE3 -0.02 -0.08 -0.21 -0.04 2.99 2.64 1xm7B1 GLU 88 H -0.15 0.17 -0.92 -0.55 8.60 7.16 1xm7B1 GLU 88 HA -0.19 0.14 0.55 -0.75 4.29 4.04 1xm7B1 GLU 88 HB2 -0.29 -0.05 0.04 -0.04 2.09 1.75 1xm7B1 GLU 88 HB3 -0.59 0.25 0.10 -0.04 1.99 1.70 1xm7B1 GLU 88 HG2 -1.19 0.00 -0.24 -0.04 2.34 0.87 1xm7B1 GLU 88 HG3 -0.34 0.02 0.07 -0.04 2.34 2.04 1xm7B1 TYR 89 H 0.00 0.60 -0.05 -0.55 8.29 8.30 1xm7B1 TYR 89 HA 0.04 0.25 0.88 -0.75 4.56 4.97 1xm7B1 TYR 89 HB2 -0.30 -0.05 0.00 -0.04 3.06 2.67 1xm7B1 TYR 89 HB3 -0.13 -0.01 0.06 -0.04 2.98 2.86 1xm7B1 TYR 89 HD2 0.24 0.05 -0.03 -0.04 7.15 7.37 1xm7B1 TYR 89 HE2 0.18 -0.04 -0.15 -0.04 6.85 6.79 1xm7B1 PHE 90 H 0.14 0.24 -0.14 -0.55 8.34 8.03 1xm7B1 PHE 90 HA 0.13 0.21 0.88 -0.75 4.62 5.09 1xm7B1 PHE 90 HB2 0.01 -0.04 -0.14 -0.04 3.15 2.94 1xm7B1 PHE 90 HB3 0.04 0.02 -0.03 -0.04 3.06 3.04 1xm7B1 PHE 90 HD2 0.03 0.06 -0.38 -0.04 7.28 6.95 1xm7B1 PHE 90 HE2 -0.53 -0.06 -0.17 -0.04 7.38 6.58 1xm7B1 PHE 90 HZ -1.07 -0.12 -0.14 -0.04 7.32 5.95 1xm7B1 ASP 91 H 0.18 0.77 0.41 -0.55 8.40 9.21 1xm7B1 ASP 91 HA 0.04 0.17 0.72 -0.75 4.63 4.80 1xm7B1 ASP 91 HB2 0.05 -0.02 0.07 -0.04 2.71 2.76 1xm7B1 ASP 91 HB3 0.02 -0.02 0.12 -0.04 2.70 2.79 1xm7B1 GLU 92 H 0.15 0.28 0.16 -0.55 8.60 8.65 1xm7B1 GLU 92 HA -0.06 0.13 0.57 -0.75 4.29 4.17 1xm7B1 GLU 92 HB2 0.13 -0.08 -0.01 -0.04 2.09 2.09 1xm7B1 GLU 92 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.85 1xm7B1 GLU 92 HG2 -0.01 0.09 0.15 -0.04 2.34 2.53 1xm7B1 GLU 92 HG3 0.05 0.02 -0.48 -0.04 2.34 1.89 1xm7B1 ILE 93 H -0.27 0.27 0.11 -0.55 8.25 7.81 1xm7B1 ILE 93 HA -0.13 0.26 1.06 -0.75 4.18 4.62 1xm7B1 ILE 93 HB -0.11 0.01 0.04 -0.04 1.89 1.79 1xm7B1 ILE 93 HG12 -0.16 0.00 -0.19 -0.04 1.49 1.10 1xm7B1 ILE 93 HG13 -0.02 -0.05 -0.62 -0.04 1.21 0.48 1xm7B1 ILE 93 HG23 -0.09 -0.03 -0.21 -0.04 0.93 0.55 1xm7B1 ILE 93 HD13 0.01 0.00 -0.25 -0.04 0.88 0.60 1xm7B1 TYR 94 H 0.08 0.87 0.37 -0.55 8.29 9.06 1xm7B1 TYR 94 HA 0.00 0.14 0.93 -0.75 4.56 4.88 1xm7B1 TYR 94 HB2 -0.00 -0.02 0.01 -0.04 3.06 3.00 1xm7B1 TYR 94 HB3 -0.05 0.06 0.03 -0.04 2.98 2.98 1xm7B1 TYR 94 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 1xm7B1 TYR 94 HE2 0.02 0.01 -0.08 -0.04 6.85 6.75 1xm7B1 ASP 95 H 0.13 0.19 0.17 -0.55 8.40 8.34 1xm7B1 ASP 95 HA 0.10 0.06 0.42 -0.75 4.63 4.45 1xm7B1 ASP 95 HB2 0.16 -0.00 0.10 -0.04 2.71 2.93 1xm7B1 ASP 95 HB3 0.10 0.03 0.06 -0.04 2.70 2.86 1xm7B1 PHE 96 H 0.31 -0.02 -0.07 -0.55 8.34 8.01 1xm7B1 PHE 96 HA 0.18 0.24 0.90 -0.75 4.62 5.18 1xm7B1 PHE 96 HB2 0.12 0.02 -0.17 -0.04 3.15 3.08 1xm7B1 PHE 96 HB3 0.27 -0.03 0.06 -0.04 3.06 3.31 1xm7B1 PHE 96 HD2 0.13 0.02 0.01 -0.04 7.28 7.40 1xm7B1 PHE 96 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 1xm7B1 PHE 96 HZ -0.09 0.09 -0.12 -0.04 7.32 7.17 1xm7B1 TYR 97 H 0.26 0.09 0.18 -0.55 8.29 8.27 1xm7B1 TYR 97 HA -0.16 0.30 0.92 -0.75 4.56 4.86 1xm7B1 TYR 97 HB2 -0.28 0.16 0.10 -0.04 3.06 2.99 1xm7B1 TYR 97 HB3 -0.76 -0.05 -0.27 -0.04 2.98 1.86 1xm7B1 TYR 97 HD2 -0.02 -0.07 -0.11 -0.04 7.15 6.91 1xm7B1 TYR 97 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 1xm7B1 LYS 98 H -0.12 0.71 0.30 -0.55 8.42 8.76 1xm7B1 LYS 98 HA -0.70 0.08 0.69 -0.75 4.32 3.63 1xm7B1 LYS 98 HB2 -0.90 0.00 -0.18 -0.04 1.87 0.75 1xm7B1 LYS 98 HB3 -0.28 -0.03 -0.05 -0.04 1.79 1.39 1xm7B1 LYS 98 HG2 -0.33 -0.04 -0.17 -0.04 1.46 0.89 1xm7B1 LYS 98 HG3 -0.29 0.04 -0.40 -0.04 1.46 0.77 1xm7B1 LYS 98 HD2 -0.54 -0.03 0.11 -0.04 1.69 1.18 1xm7B1 LYS 98 HD3 -1.73 -0.04 -0.00 -0.04 1.68 -0.13 1xm7B1 LYS 98 HE2 -0.07 -0.05 -0.08 -0.04 2.99 2.74 1xm7B1 LYS 98 HE3 -0.13 0.15 -0.06 -0.04 2.99 2.92 1xm7B1 ILE 99 H -0.25 0.19 0.16 -0.55 8.25 7.79 1xm7B1 ILE 99 HA -0.06 0.28 1.18 -0.75 4.18 4.83 1xm7B1 ILE 99 HB 0.01 -0.06 0.11 -0.04 1.89 1.90 1xm7B1 ILE 99 HG12 0.05 0.03 -0.01 -0.04 1.49 1.52 1xm7B1 ILE 99 HG13 0.25 -0.13 -0.16 -0.04 1.21 1.14 1xm7B1 ILE 99 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.67 1xm7B1 ILE 99 HD13 0.05 0.03 -0.11 -0.04 0.88 0.81 1xm7B1 ILE 100 H -0.07 0.72 0.35 -0.55 8.25 8.71 1xm7B1 ILE 100 HA -0.03 0.17 0.93 -0.75 4.18 4.51 1xm7B1 ILE 100 HB -0.00 0.02 -0.03 -0.04 1.89 1.83 1xm7B1 ILE 100 HG12 -0.13 0.08 -0.01 -0.04 1.49 1.40 1xm7B1 ILE 100 HG13 -0.05 -0.08 -0.14 -0.04 1.21 0.91 1xm7B1 ILE 100 HG23 -0.14 -0.00 -0.27 -0.04 0.93 0.47 1xm7B1 ILE 100 HD13 -0.14 -0.00 -0.15 -0.04 0.88 0.54 1xm7B1 GLU 101 H 0.03 0.19 0.15 -0.55 8.60 8.42 1xm7B1 GLU 101 HA 0.02 0.34 1.02 -0.75 4.29 4.92 1xm7B1 GLU 101 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 1xm7B1 GLU 101 HB3 0.01 0.08 0.03 -0.04 1.99 2.06 1xm7B1 GLU 101 HG2 -0.00 0.09 -0.16 -0.04 2.34 2.22 1xm7B1 GLU 101 HG3 0.01 -0.08 -0.05 -0.04 2.34 2.17 1xm7B1 HIS 102 H 0.07 0.46 0.08 -0.55 8.41 8.47 1xm7B1 HIS 102 HA 0.01 0.09 0.78 -0.75 4.63 4.75 1xm7B1 HIS 102 HB2 0.03 0.06 -0.24 -0.04 3.26 3.07 1xm7B1 HIS 102 HB3 0.00 0.00 -0.07 -0.04 3.20 3.09 1xm7B1 HIS 102 HD2 -0.00 0.02 -0.22 -0.04 6.97 6.73 1xm7B1 HIS 102 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1xm7B1 LYS 103 H -0.29 0.19 0.13 -0.55 8.42 7.89 1xm7B1 LYS 103 HA -0.21 0.05 0.33 -0.75 4.32 3.73 1xm7B1 LYS 103 HB2 -0.14 0.32 0.18 -0.04 1.87 2.19 1xm7B1 LYS 103 HB3 -0.12 0.02 0.26 -0.04 1.79 1.92 1xm7B1 LYS 103 HG2 -1.06 -0.07 -0.21 -0.04 1.46 0.08 1xm7B1 LYS 103 HG3 -0.13 0.03 -0.05 -0.04 1.46 1.27 1xm7B1 LYS 103 HD2 -0.13 0.03 0.05 -0.04 1.69 1.60 1xm7B1 LYS 103 HD3 -0.27 -0.03 0.05 -0.04 1.68 1.39 1xm7B1 LYS 103 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1xm7B1 LYS 103 HE3 -0.06 0.02 0.01 -0.04 2.99 2.91 1xm7B1 GLY 104 H -0.07 0.04 -0.13 -0.55 8.43 7.73 1xm7B1 GLY 104 HA2 -0.03 0.00 0.25 -0.51 4.01 3.72 1xm7B1 GLY 104 HA3 -0.04 0.09 0.39 -0.51 4.01 3.95 1xm7B1 LYS 105 H -0.03 0.09 -0.87 -0.55 8.42 7.05 1xm7B1 LYS 105 HA -0.03 0.21 0.77 -0.75 4.32 4.52 1xm7B1 LYS 105 HB2 0.01 0.07 -0.03 -0.04 1.87 1.88 1xm7B1 LYS 105 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1xm7B1 LYS 105 HG2 -0.03 0.19 -0.20 -0.04 1.46 1.38 1xm7B1 LYS 105 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.39 1xm7B1 LYS 105 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1xm7B1 LYS 105 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1xm7B1 LYS 105 HE2 -0.03 0.05 -0.04 -0.04 2.99 2.92 1xm7B1 LYS 105 HE3 -0.03 0.02 -0.24 -0.04 2.99 2.71 1xm7B1 ARG 106 H -0.05 0.19 0.19 -0.55 8.46 8.24 1xm7B1 ARG 106 HA -0.02 0.20 1.05 -0.75 4.34 4.82 1xm7B1 ARG 106 HB2 -0.09 0.08 0.36 -0.04 1.90 2.21 1xm7B1 ARG 106 HB3 -0.06 0.02 0.02 -0.04 1.80 1.75 1xm7B1 ARG 106 HG2 -0.03 -0.06 -0.09 -0.04 1.67 1.46 1xm7B1 ARG 106 HG3 -0.04 -0.08 -0.24 -0.04 1.67 1.27 1xm7B1 ARG 106 HD2 -0.03 -0.12 -0.00 -0.04 3.22 3.03 1xm7B1 ARG 106 HD3 -0.06 0.41 0.18 -0.04 3.22 3.71 1xm7B1 ILE 107 H -0.03 0.79 0.35 -0.55 8.25 8.81 1xm7B1 ILE 107 HA -0.05 0.14 1.04 -0.75 4.18 4.56 1xm7B1 ILE 107 HB -0.08 -0.03 0.08 -0.04 1.89 1.82 1xm7B1 ILE 107 HG12 -0.10 -0.02 -0.13 -0.04 1.49 1.21 1xm7B1 ILE 107 HG13 -0.06 0.03 -0.11 -0.04 1.21 1.03 1xm7B1 ILE 107 HG23 -0.19 -0.01 -0.29 -0.04 0.93 0.40 1xm7B1 ILE 107 HD13 0.03 -0.05 -0.27 -0.04 0.88 0.55 1xm7B1 LEU 108 H -0.01 1.07 0.52 -0.55 8.37 9.40 1xm7B1 LEU 108 HA -0.01 0.10 0.95 -0.75 4.35 4.63 1xm7B1 LEU 108 HB2 0.02 0.04 -0.01 -0.04 1.64 1.64 1xm7B1 LEU 108 HB3 0.08 -0.00 0.18 -0.04 1.64 1.86 1xm7B1 LEU 108 HG -0.01 -0.02 -0.40 -0.04 1.64 1.16 1xm7B1 LEU 108 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.85 1xm7B1 LEU 108 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.65 1xm7B1 LEU 109 H -0.04 0.68 0.39 -0.55 8.37 8.85 1xm7B1 LEU 109 HA -0.04 0.30 1.08 -0.75 4.35 4.93 1xm7B1 LEU 109 HB2 -0.10 0.03 0.19 -0.04 1.64 1.72 1xm7B1 LEU 109 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 1xm7B1 LEU 109 HG -0.15 0.01 -0.23 -0.04 1.64 1.24 1xm7B1 LEU 109 HD13 -0.29 -0.02 -0.16 -0.04 0.93 0.41 1xm7B1 LEU 109 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.55 1xm7B1 SER 110 H 0.03 0.69 0.37 -0.55 8.46 9.00 1xm7B1 SER 110 HA 0.03 0.13 0.57 -0.75 4.49 4.47 1xm7B1 SER 110 HB2 -0.17 0.05 -0.10 -0.04 3.95 3.69 1xm7B1 SER 110 HB3 -0.04 0.10 -0.09 -0.04 3.93 3.86 1xm7B1 HIS 111 H 0.20 0.28 0.16 -0.55 8.41 8.51 1xm7B1 HIS 111 HA 0.03 0.12 0.64 -0.75 4.63 4.67 1xm7B1 HIS 111 HB2 -0.01 0.22 -0.00 -0.04 3.26 3.43 1xm7B1 HIS 111 HB3 -0.26 0.03 0.15 -0.04 3.20 3.08 1xm7B1 HIS 111 HD2 -1.08 0.05 0.01 -0.04 6.97 5.89 1xm7B1 HIS 111 HE1 0.07 -0.02 0.05 -0.04 7.75 7.80 1xm7B1 TYR 112 H 0.23 0.10 -0.13 -0.55 8.29 7.94 1xm7B1 TYR 112 HA -0.24 0.14 0.72 -0.75 4.56 4.42 1xm7B1 TYR 112 HB2 0.03 0.05 -0.12 -0.04 3.06 2.98 1xm7B1 TYR 112 HB3 -0.11 0.06 -0.06 -0.04 2.98 2.83 1xm7B1 TYR 112 HD2 -0.01 0.02 0.01 -0.04 7.15 7.13 1xm7B1 TYR 112 HE2 -0.16 0.07 0.02 -0.04 6.85 6.74 1xm7B1 PRO 113 HA -0.67 0.17 0.46 -0.51 4.44 3.88 1xm7B1 PRO 113 HB2 -0.38 -0.08 0.02 -0.04 2.28 1.80 1xm7B1 PRO 113 HB3 -1.07 0.13 0.04 -0.04 2.02 1.08 1xm7B1 PRO 113 HG2 -0.08 -0.10 -0.33 -0.04 2.03 1.47 1xm7B1 PRO 113 HG3 -0.02 0.05 -0.07 -0.04 2.03 1.94 1xm7B1 PRO 113 HD2 -0.07 -0.02 0.14 -0.04 3.68 3.69 1xm7B1 PRO 113 HD3 -0.08 0.30 0.15 -0.04 3.65 3.98 1xm7B1 ALA 114 H -0.29 0.15 0.08 -0.55 8.40 7.79 1xm7B1 ALA 114 HA -0.21 0.19 0.44 -0.75 4.34 4.00 1xm7B1 ALA 114 HB3 -0.29 0.01 0.05 -0.04 1.41 1.13 1xm7B1 LYS 115 H -0.15 0.01 -0.32 -0.55 8.42 7.40 1xm7B1 LYS 115 HA -0.00 0.10 0.38 -0.75 4.32 4.04 1xm7B1 LYS 115 HB2 0.23 0.17 -0.37 -0.04 1.87 1.85 1xm7B1 LYS 115 HB3 0.08 -0.10 -0.48 -0.04 1.79 1.25 1xm7B1 LYS 115 HG2 0.06 -0.06 -0.58 -0.04 1.46 0.84 1xm7B1 LYS 115 HG3 0.15 0.01 -0.10 -0.04 1.46 1.47 1xm7B1 LYS 115 HD2 0.21 0.03 -0.14 -0.04 1.69 1.75 1xm7B1 LYS 115 HD3 0.06 0.10 -0.11 -0.04 1.68 1.69 1xm7B1 LYS 115 HE2 0.03 0.01 -0.19 -0.04 2.99 2.79 1xm7B1 LYS 115 HE3 0.06 -0.01 -0.11 -0.04 2.99 2.89 1xm7B1 ASP 116 H 0.03 0.18 -0.02 -0.55 8.40 8.04 1xm7B1 ASP 116 HA 0.05 0.22 0.66 -0.75 4.63 4.79 1xm7B1 ASP 116 HB2 0.10 0.06 0.08 -0.04 2.71 2.91 1xm7B1 ASP 116 HB3 0.06 -0.06 0.27 -0.04 2.70 2.92 1xm7B1 PRO 117 HA 0.01 0.11 0.26 -0.51 4.44 4.31 1xm7B1 PRO 117 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.25 1xm7B1 PRO 117 HB3 -0.02 0.07 -0.05 -0.04 2.02 1.98 1xm7B1 PRO 117 HG2 0.03 -0.06 -0.14 -0.04 2.03 1.83 1xm7B1 PRO 117 HG3 -0.02 0.26 -0.37 -0.04 2.03 1.86 1xm7B1 PRO 117 HD2 0.04 -0.03 0.22 -0.04 3.68 3.87 1xm7B1 PRO 117 HD3 -0.00 0.20 0.05 -0.04 3.65 3.86 1xm7B1 ILE 118 H 0.04 -0.16 -0.51 -0.55 8.25 7.07 1xm7B1 ILE 118 HA 0.01 0.35 1.04 -0.75 4.18 4.83 1xm7B1 ILE 118 HB 0.05 -0.15 0.05 -0.04 1.89 1.80 1xm7B1 ILE 118 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 1xm7B1 ILE 118 HG13 0.01 0.11 -0.17 -0.04 1.21 1.12 1xm7B1 ILE 118 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 1xm7B1 ILE 118 HD13 0.06 -0.06 -0.20 -0.04 0.88 0.64 1xm7B1 THR 119 H 0.05 -0.13 0.05 -0.55 8.28 7.70 1xm7B1 THR 119 HA 0.02 0.42 1.14 -0.75 4.39 5.21 1xm7B1 THR 119 HB 0.01 0.06 -0.02 -0.04 4.32 4.33 1xm7B1 THR 119 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1xm7B1 GLU 120 H 0.05 -0.05 0.07 -0.55 8.60 8.12 1xm7B1 GLU 120 HA 0.04 -0.13 0.32 -0.75 4.29 3.76 1xm7B1 GLU 120 HB2 0.03 0.13 -0.12 -0.04 2.09 2.09 1xm7B1 GLU 120 HB3 0.01 0.22 0.02 -0.04 1.99 2.20 1xm7B1 GLU 120 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1xm7B1 GLU 120 HG3 0.02 -0.10 0.02 -0.04 2.34 2.23 1xm7B1 ARG 121 H 0.00 -0.04 -0.09 -0.55 8.46 7.78 1xm7B1 ARG 121 HA -0.14 0.27 0.53 -0.75 4.34 4.25 1xm7B1 ARG 121 HB2 -0.11 -0.07 -0.00 -0.04 1.90 1.68 1xm7B1 ARG 121 HB3 -0.73 -0.04 -0.03 -0.04 1.80 0.96 1xm7B1 ARG 121 HG2 -0.13 0.09 0.02 -0.04 1.67 1.61 1xm7B1 ARG 121 HG3 -0.14 -0.02 -0.01 -0.04 1.67 1.46 1xm7B1 ARG 121 HD2 -1.17 -0.06 -0.12 -0.04 3.22 1.82 1xm7B1 ARG 121 HD3 -0.27 0.04 0.09 -0.04 3.22 3.04 1xm7B1 TYR 122 H 0.00 -0.00 -0.14 -0.55 8.29 7.60 1xm7B1 TYR 122 HA -0.01 0.30 0.89 -0.75 4.56 4.98 1xm7B1 TYR 122 HB2 -0.09 -0.03 0.17 -0.04 3.06 3.07 1xm7B1 TYR 122 HB3 -0.17 -0.04 0.17 -0.04 2.98 2.90 1xm7B1 TYR 122 HD2 0.14 0.02 -0.01 -0.04 7.15 7.27 1xm7B1 TYR 122 HE2 0.38 0.03 -0.02 -0.04 6.85 7.20 1xm7B1 PRO 123 HA 0.00 0.04 0.32 -0.51 4.44 4.30 1xm7B1 PRO 123 HB2 0.00 0.07 -0.04 -0.04 2.28 2.27 1xm7B1 PRO 123 HB3 0.01 0.11 0.05 -0.04 2.02 2.14 1xm7B1 PRO 123 HG2 0.00 -0.05 0.00 -0.04 2.03 1.94 1xm7B1 PRO 123 HG3 0.00 0.16 0.00 -0.04 2.03 2.15 1xm7B1 PRO 123 HD2 0.01 0.23 -0.12 -0.04 3.68 3.76 1xm7B1 PRO 123 HD3 -0.01 0.38 -0.39 -0.04 3.65 3.58 1xm7B1 ASP 124 H -0.00 0.13 -0.39 -0.55 8.40 7.60 1xm7B1 ASP 124 HA -0.05 0.12 0.36 -0.75 4.63 4.32 1xm7B1 ASP 124 HB2 -0.03 -0.04 0.05 -0.04 2.71 2.65 1xm7B1 ASP 124 HB3 -0.09 0.05 -0.09 -0.04 2.70 2.53 1xm7B1 ARG 125 H -0.14 0.12 -0.14 -0.55 8.46 7.76 1xm7B1 ARG 125 HA -0.33 0.08 0.43 -0.75 4.34 3.76 1xm7B1 ARG 125 HB2 -0.50 -0.04 0.15 -0.04 1.90 1.47 1xm7B1 ARG 125 HB3 -0.97 0.02 0.01 -0.04 1.80 0.82 1xm7B1 ARG 125 HG2 -1.30 -0.01 0.02 -0.04 1.67 0.34 1xm7B1 ARG 125 HG3 -0.57 0.02 0.01 -0.04 1.67 1.09 1xm7B1 ARG 125 HD2 -0.47 -0.05 -0.05 -0.04 3.22 2.61 1xm7B1 ARG 125 HD3 -0.43 0.01 -0.00 -0.04 3.22 2.76 1xm7B1 GLN 126 H -0.10 0.51 -0.08 -0.55 8.47 8.26 1xm7B1 GLN 126 HA -0.01 0.12 0.28 -0.75 4.36 3.99 1xm7B1 GLN 126 HB2 -0.03 0.00 0.03 -0.04 2.15 2.10 1xm7B1 GLN 126 HB3 -0.07 0.15 -0.20 -0.04 2.02 1.86 1xm7B1 GLN 126 HG2 0.01 0.26 -0.10 -0.04 2.40 2.52 1xm7B1 GLN 126 HG3 0.04 -0.06 -0.06 -0.04 2.39 2.27 1xm7B1 GLN 126 HE21 0.07 -0.14 -0.03 -0.04 6.97 6.82 1xm7B1 GLN 126 HE22 0.11 -0.07 -0.17 -0.04 7.69 7.52 1xm7B1 GLU 127 H -0.06 0.50 -0.37 -0.55 8.60 8.13 1xm7B1 GLU 127 HA -0.10 0.05 0.47 -0.75 4.29 3.95 1xm7B1 GLU 127 HB2 -0.04 0.06 0.12 -0.04 2.09 2.18 1xm7B1 GLU 127 HB3 -0.04 0.12 0.14 -0.04 1.99 2.17 1xm7B1 GLU 127 HG2 -0.02 -0.05 -0.18 -0.04 2.34 2.05 1xm7B1 GLU 127 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1xm7B1 MET 128 H -0.03 0.43 -0.19 -0.55 8.47 8.14 1xm7B1 MET 128 HA 0.02 0.02 0.44 -0.75 4.52 4.24 1xm7B1 MET 128 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 1xm7B1 MET 128 HB3 0.16 -0.06 -0.01 -0.04 2.03 2.09 1xm7B1 MET 128 HG2 -0.06 -0.04 0.02 -0.04 2.63 2.52 1xm7B1 MET 128 HG3 -0.09 0.20 0.08 -0.04 2.56 2.70 1xm7B1 MET 128 HE3 -0.21 -0.03 -0.25 -0.04 2.10 1.57 1xm7B1 VAL 129 H 0.09 0.43 -0.36 -0.55 8.24 7.85 1xm7B1 VAL 129 HA -0.08 0.03 0.37 -0.75 4.13 3.70 1xm7B1 VAL 129 HB -0.04 0.23 -0.02 -0.04 2.12 2.25 1xm7B1 VAL 129 HG13 -0.10 0.01 -0.27 -0.04 0.97 0.57 1xm7B1 VAL 129 HG23 0.07 0.06 -0.13 -0.04 0.95 0.91 1xm7B1 ARG 130 H -0.07 0.51 -0.11 -0.55 8.46 8.24 1xm7B1 ARG 130 HA -0.10 -0.01 0.36 -0.75 4.34 3.84 1xm7B1 ARG 130 HB2 -0.09 0.16 0.22 -0.04 1.90 2.15 1xm7B1 ARG 130 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 1xm7B1 ARG 130 HG2 -0.36 -0.11 0.07 -0.04 1.67 1.22 1xm7B1 ARG 130 HG3 -0.27 0.21 0.16 -0.04 1.67 1.73 1xm7B1 ARG 130 HD2 -0.49 -0.05 0.02 -0.04 3.22 2.66 1xm7B1 ARG 130 HD3 -1.68 -0.05 -0.01 -0.04 3.22 1.45 1xm7B1 GLU 131 H 0.02 0.52 -0.23 -0.55 8.60 8.37 1xm7B1 GLU 131 HA 0.14 0.00 0.40 -0.75 4.29 4.08 1xm7B1 GLU 131 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1xm7B1 GLU 131 HB3 0.02 0.10 0.08 -0.04 1.99 2.14 1xm7B1 GLU 131 HG2 0.02 -0.00 -0.20 -0.04 2.34 2.12 1xm7B1 GLU 131 HG3 0.04 -0.03 0.05 -0.04 2.34 2.35 1xm7B1 ILE 132 H -0.01 0.43 -0.32 -0.55 8.25 7.79 1xm7B1 ILE 132 HA -0.05 0.03 0.39 -0.75 4.18 3.80 1xm7B1 ILE 132 HB -0.16 0.09 0.05 -0.04 1.89 1.82 1xm7B1 ILE 132 HG12 -0.18 -0.06 -0.04 -0.04 1.49 1.16 1xm7B1 ILE 132 HG13 -0.09 0.42 0.11 -0.04 1.21 1.61 1xm7B1 ILE 132 HG23 -0.26 -0.02 -0.14 -0.04 0.93 0.47 1xm7B1 ILE 132 HD13 -0.66 -0.05 -0.09 -0.04 0.88 0.04 1xm7B1 TYR 133 H 0.06 0.52 -0.27 -0.55 8.29 8.04 1xm7B1 TYR 133 HA -0.15 -0.00 0.28 -0.75 4.56 3.93 1xm7B1 TYR 133 HB2 -0.21 0.02 0.03 -0.04 3.06 2.85 1xm7B1 TYR 133 HB3 -0.34 0.15 0.18 -0.04 2.98 2.92 1xm7B1 TYR 133 HD2 -0.89 -0.01 -0.15 -0.04 7.15 6.06 1xm7B1 TYR 133 HE2 -0.34 0.01 -0.29 -0.04 6.85 6.19 1xm7B1 PHE 134 H 0.16 0.51 -0.06 -0.55 8.34 8.39 1xm7B1 PHE 134 HA -0.08 0.08 0.52 -0.75 4.62 4.39 1xm7B1 PHE 134 HB2 0.04 0.03 0.17 -0.04 3.15 3.34 1xm7B1 PHE 134 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.02 1xm7B1 PHE 134 HD2 0.06 0.07 0.01 -0.04 7.28 7.37 1xm7B1 PHE 134 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.40 1xm7B1 PHE 134 HZ 0.14 -0.09 -0.09 -0.04 7.32 7.23 1xm7B1 LYS 135 H 0.14 0.55 0.05 -0.55 8.42 8.60 1xm7B1 LYS 135 HA 0.05 0.00 0.37 -0.75 4.32 3.99 1xm7B1 LYS 135 HB2 0.04 0.40 0.17 -0.04 1.87 2.43 1xm7B1 LYS 135 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1xm7B1 LYS 135 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1xm7B1 LYS 135 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 1xm7B1 LYS 135 HD2 0.10 -0.07 0.08 -0.04 1.69 1.76 1xm7B1 LYS 135 HD3 0.05 -0.03 0.08 -0.04 1.68 1.75 1xm7B1 LYS 135 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1xm7B1 LYS 135 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1xm7B1 GLU 136 H -0.03 0.27 -0.86 -0.55 8.60 7.43 1xm7B1 GLU 136 HA -0.01 0.12 0.85 -0.75 4.29 4.49 1xm7B1 GLU 136 HB2 -0.03 -0.06 -0.03 -0.04 2.09 1.93 1xm7B1 GLU 136 HB3 -0.05 0.05 -0.06 -0.04 1.99 1.90 1xm7B1 GLU 136 HG2 0.04 -0.10 -0.03 -0.04 2.34 2.20 1xm7B1 GLU 136 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 1xm7B1 ASN 137 H -0.06 0.51 -0.18 -0.55 8.53 8.25 1xm7B1 ASN 137 HA -0.15 0.03 0.45 -0.75 4.76 4.34 1xm7B1 ASN 137 HB2 -0.06 0.06 -0.06 -0.04 2.88 2.79 1xm7B1 ASN 137 HB3 -0.07 -0.06 0.12 -0.04 2.79 2.74 1xm7B1 ASN 137 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.87 1xm7B1 ASN 137 HD22 -0.02 -0.00 -0.18 -0.04 7.74 7.50 1xm7B1 CYS 138 H -0.57 0.53 0.19 -0.55 8.50 8.10 1xm7B1 CYS 138 HA -0.23 0.15 0.91 -0.75 4.58 4.66 1xm7B1 CYS 138 HB2 -0.81 -0.06 0.09 -0.04 2.97 2.14 1xm7B1 CYS 138 HB3 -0.22 -0.04 0.04 -0.04 2.97 2.71 1xm7B1 ASP 139 H -0.14 0.58 0.45 -0.55 8.40 8.74 1xm7B1 ASP 139 HA -0.11 0.16 0.83 -0.75 4.63 4.75 1xm7B1 ASP 139 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.71 1xm7B1 ASP 139 HB3 -0.03 0.03 0.11 -0.04 2.70 2.78 1xm7B1 LEU 140 H -0.01 0.27 0.35 -0.55 8.37 8.42 1xm7B1 LEU 140 HA 0.11 0.32 0.99 -0.75 4.35 5.01 1xm7B1 LEU 140 HB2 -0.01 0.10 -0.22 -0.04 1.64 1.48 1xm7B1 LEU 140 HB3 -0.04 -0.11 -0.01 -0.04 1.64 1.44 1xm7B1 LEU 140 HG -0.08 -0.05 -0.36 -0.04 1.64 1.11 1xm7B1 LEU 140 HD13 -0.04 0.11 -0.15 -0.04 0.93 0.81 1xm7B1 LEU 140 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1xm7B1 LEU 141 H -0.00 0.85 0.40 -0.55 8.37 9.08 1xm7B1 LEU 141 HA 0.00 0.36 1.06 -0.75 4.35 5.02 1xm7B1 LEU 141 HB2 -0.09 -0.01 -0.08 -0.04 1.64 1.42 1xm7B1 LEU 141 HB3 -0.13 -0.03 0.09 -0.04 1.64 1.52 1xm7B1 LEU 141 HG -0.16 -0.05 -0.14 -0.04 1.64 1.25 1xm7B1 LEU 141 HD13 -0.04 -0.05 -0.18 -0.04 0.93 0.62 1xm7B1 LEU 141 HD23 -0.01 0.06 -0.19 -0.04 0.89 0.71 1xm7B1 ILE 142 H -0.08 0.61 0.31 -0.55 8.25 8.54 1xm7B1 ILE 142 HA -0.14 0.20 1.05 -0.75 4.18 4.54 1xm7B1 ILE 142 HB -0.28 -0.05 0.09 -0.04 1.89 1.61 1xm7B1 ILE 142 HG12 -0.28 0.04 -0.13 -0.04 1.49 1.08 1xm7B1 ILE 142 HG13 -0.27 -0.03 -0.20 -0.04 1.21 0.67 1xm7B1 ILE 142 HG23 -0.31 0.01 -0.05 -0.04 0.93 0.54 1xm7B1 ILE 142 HD13 -0.91 -0.00 -0.15 -0.04 0.88 -0.23 1xm7B1 HIS 143 H -0.36 0.53 0.35 -0.55 8.41 8.38 1xm7B1 HIS 143 HA -0.01 0.37 0.77 -0.75 4.63 5.01 1xm7B1 HIS 143 HB2 -0.07 -0.04 -0.43 -0.04 3.26 2.67 1xm7B1 HIS 143 HB3 -0.06 0.07 -0.44 -0.04 3.20 2.73 1xm7B1 HIS 143 HD2 -0.09 0.09 -0.22 -0.04 6.97 6.70 1xm7B1 HIS 143 HE1 -0.04 0.04 0.01 -0.04 7.75 7.71 1xm7B1 GLY 144 H 0.05 0.47 0.06 -0.55 8.43 8.46 1xm7B1 GLY 144 HA2 -0.05 0.03 0.73 -0.51 4.01 4.21 1xm7B1 GLY 144 HA3 0.04 -0.09 0.32 -0.51 4.01 3.77 1xm7B1 HIS 145 H -0.03 0.06 0.08 -0.55 8.41 7.98 1xm7B1 HIS 145 HA -0.21 -0.06 0.42 -0.75 4.63 4.02 1xm7B1 HIS 145 HB2 -1.50 0.09 -0.07 -0.04 3.26 1.74 1xm7B1 HIS 145 HB3 -0.31 0.23 0.06 -0.04 3.20 3.14 1xm7B1 HIS 145 HD2 0.21 -0.11 0.04 -0.04 6.97 7.06 1xm7B1 HIS 145 HE1 0.18 -0.12 -0.01 -0.04 7.75 7.74 1xm7B1 VAL 146 H 0.12 0.76 -0.01 -0.55 8.24 8.56 1xm7B1 VAL 146 HA -0.03 -0.03 0.62 -0.75 4.13 3.92 1xm7B1 VAL 146 HB 0.22 0.05 0.17 -0.04 2.12 2.52 1xm7B1 VAL 146 HG13 0.20 0.05 -0.09 -0.04 0.97 1.08 1xm7B1 VAL 146 HG23 0.14 -0.00 0.10 -0.04 0.95 1.15 1xm7B1 HIS 147 H -0.12 0.10 0.18 -0.55 8.41 8.02 1xm7B1 HIS 147 HA -0.04 -0.01 0.32 -0.75 4.63 4.16 1xm7B1 HIS 147 HB2 -0.04 0.04 0.08 -0.04 3.26 3.30 1xm7B1 HIS 147 HB3 -0.10 -0.03 0.14 -0.04 3.20 3.17 1xm7B1 HIS 147 HD2 -0.06 -0.01 0.07 -0.04 6.97 6.92 1xm7B1 HIS 147 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 1xm7B1 TRP 148 H -0.15 0.01 0.10 -0.55 7.97 7.38 1xm7B1 TRP 148 HA -2.00 0.14 0.43 -0.75 4.62 2.44 1xm7B1 TRP 148 HB2 -1.19 0.04 -0.04 -0.04 3.23 2.00 1xm7B1 TRP 148 HB3 -0.56 -0.09 0.06 -0.04 3.23 2.59 1xm7B1 TRP 148 HD1 -1.10 0.08 0.04 -0.04 7.22 6.19 1xm7B1 TRP 148 HE1 -0.04 0.03 -0.02 -0.04 10.20 10.14 1xm7B1 TRP 148 HE3 -0.23 -0.06 -0.38 -0.04 7.59 6.88 1xm7B1 TRP 148 HZ2 -0.02 0.05 -0.15 -0.04 7.44 7.28 1xm7B1 TRP 148 HZ3 -0.09 -0.03 -0.10 -0.04 7.13 6.87 1xm7B1 TRP 148 HH2 -0.04 0.03 -0.11 -0.04 7.19 7.02 1xm7B1 ASN 149 H -2.25 0.38 0.24 -0.55 8.53 6.36 1xm7B1 ASN 149 HA -1.10 0.10 0.42 -0.75 4.76 3.43 1xm7B1 ASN 149 HB2 -0.31 -0.02 0.12 -0.04 2.88 2.63 1xm7B1 ASN 149 HB3 -0.21 0.20 -0.06 -0.04 2.79 2.68 1xm7B1 ASN 149 HD21 0.24 -0.10 -0.01 -0.04 7.03 7.12 1xm7B1 ASN 149 HD22 0.21 0.25 -0.24 -0.04 7.74 7.92 1xm7B1 ARG 150 H -0.59 0.18 0.10 -0.55 8.46 7.60 1xm7B1 ARG 150 HA -0.31 0.17 0.51 -0.75 4.34 3.96 1xm7B1 ARG 150 HB2 -0.10 -0.03 0.14 -0.04 1.90 1.86 1xm7B1 ARG 150 HB3 -0.01 0.06 0.21 -0.04 1.80 2.02 1xm7B1 ARG 150 HG2 0.26 0.06 0.05 -0.04 1.67 1.99 1xm7B1 ARG 150 HG3 0.48 -0.06 -0.02 -0.04 1.67 2.04 1xm7B1 ARG 150 HD2 0.21 0.02 0.01 -0.04 3.22 3.42 1xm7B1 ARG 150 HD3 0.14 -0.03 0.03 -0.04 3.22 3.32 1xm7B1 GLU 151 H -0.26 -0.07 -0.72 -0.55 8.60 7.01 1xm7B1 GLU 151 HA -0.04 0.23 0.92 -0.75 4.29 4.65 1xm7B1 GLU 151 HB2 -0.07 -0.07 0.03 -0.04 2.09 1.94 1xm7B1 GLU 151 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.96 1xm7B1 GLU 151 HG2 -0.05 0.04 -0.08 -0.04 2.34 2.21 1xm7B1 GLU 151 HG3 -0.06 0.16 -0.41 -0.04 2.34 1.99 1xm7B1 GLY 152 H -0.02 -0.05 -0.00 -0.55 8.43 7.81 1xm7B1 GLY 152 HA2 -0.28 0.07 0.22 -0.51 4.01 3.51 1xm7B1 GLY 152 HA3 -0.17 0.28 0.74 -0.51 4.01 4.35 1xm7B1 CYS 155 HA -0.02 -0.05 0.31 -0.75 4.58 4.07 1xm7B1 CYS 155 HB2 -0.08 0.11 0.07 -0.04 2.97 3.03 1xm7B1 CYS 155 HB3 -0.05 -0.08 0.02 -0.04 2.97 2.81 1xm7B1 ALA 156 H -0.05 -0.11 0.30 -0.55 8.40 8.00 1xm7B1 ALA 156 HA -0.04 0.19 0.55 -0.75 4.34 4.29 1xm7B1 ALA 156 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.35 1xm7B1 CYS 157 H -0.05 0.05 0.25 -0.55 8.50 8.20 1xm7B1 CYS 157 HA 0.00 0.04 0.35 -0.75 4.58 4.21 1xm7B1 CYS 157 HB2 -0.09 0.21 -0.08 -0.04 2.97 2.97 1xm7B1 CYS 157 HB3 -0.17 -0.01 0.06 -0.04 2.97 2.80 1xm7B1 LYS 158 H -0.02 -0.08 -0.58 -0.55 8.42 7.18 1xm7B1 LYS 158 HA -0.01 0.26 0.56 -0.75 4.32 4.38 1xm7B1 LYS 158 HB2 -0.03 0.04 0.03 -0.04 1.87 1.88 1xm7B1 LYS 158 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.76 1xm7B1 LYS 158 HG2 -0.04 -0.21 -0.06 -0.04 1.46 1.11 1xm7B1 LYS 158 HG3 -0.04 0.06 -0.20 -0.04 1.46 1.25 1xm7B1 LYS 158 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.58 1xm7B1 LYS 158 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.61 1xm7B1 LYS 158 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.84 1xm7B1 LYS 158 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1xm7B1 ASP 159 H 0.00 0.41 -0.25 -0.55 8.40 8.01 1xm7B1 ASP 159 HA -0.08 0.05 0.39 -0.75 4.63 4.23 1xm7B1 ASP 159 HB2 -0.07 0.10 0.04 -0.04 2.71 2.74 1xm7B1 ASP 159 HB3 -0.20 -0.04 0.10 -0.04 2.70 2.52 1xm7B1 TYR 160 H 0.10 0.40 -0.78 -0.55 8.29 7.45 1xm7B1 TYR 160 HA 0.04 0.07 0.53 -0.75 4.56 4.45 1xm7B1 TYR 160 HB2 -0.02 0.06 0.00 -0.04 3.06 3.05 1xm7B1 TYR 160 HB3 0.12 -0.03 0.00 -0.04 2.98 3.04 1xm7B1 TYR 160 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.97 1xm7B1 TYR 160 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.69 1xm7B1 ARG 161 H 0.26 0.10 0.02 -0.55 8.46 8.28 1xm7B1 ARG 161 HA 0.07 0.27 0.69 -0.75 4.34 4.61 1xm7B1 ARG 161 HB2 0.19 -0.06 0.17 -0.04 1.90 2.16 1xm7B1 ARG 161 HB3 0.15 0.02 0.22 -0.04 1.80 2.15 1xm7B1 ARG 161 HG2 0.07 -0.03 0.03 -0.04 1.67 1.69 1xm7B1 ARG 161 HG3 0.05 0.06 0.02 -0.04 1.67 1.76 1xm7B1 ARG 161 HD2 0.06 -0.10 -0.09 -0.04 3.22 3.05 1xm7B1 ARG 161 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 1xm7B1 ILE 162 H 0.01 0.83 -0.29 -0.55 8.25 8.26 1xm7B1 ILE 162 HA -0.37 0.13 0.64 -0.75 4.18 3.83 1xm7B1 ILE 162 HB -0.20 0.06 -0.01 -0.04 1.89 1.70 1xm7B1 ILE 162 HG12 0.00 -0.08 -0.25 -0.04 1.49 1.12 1xm7B1 ILE 162 HG13 -0.23 -0.12 -0.03 -0.04 1.21 0.79 1xm7B1 ILE 162 HG23 -0.88 -0.03 -0.22 -0.04 0.93 -0.24 1xm7B1 ILE 162 HD13 -0.66 0.02 -0.12 -0.04 0.88 0.08 1xm7B1 GLU 163 H -0.12 0.22 0.07 -0.55 8.60 8.22 1xm7B1 GLU 163 HA -0.04 0.14 0.81 -0.75 4.29 4.44 1xm7B1 GLU 163 HB2 0.09 0.25 0.37 -0.04 2.09 2.75 1xm7B1 GLU 163 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 1xm7B1 GLU 163 HG2 0.05 -0.02 -0.06 -0.04 2.34 2.27 1xm7B1 GLU 163 HG3 0.03 0.07 0.09 -0.04 2.34 2.49 1xm7B1 CYS 164 H -0.06 0.24 0.13 -0.55 8.50 8.26 1xm7B1 CYS 164 HA -0.03 0.43 1.23 -0.75 4.58 5.46 1xm7B1 CYS 164 HB2 0.22 0.02 0.00 -0.04 2.97 3.18 1xm7B1 CYS 164 HB3 -0.07 -0.05 -0.11 -0.04 2.97 2.70 1xm7B1 ILE 165 H -0.07 0.54 0.37 -0.55 8.25 8.54 1xm7B1 ILE 165 HA -0.11 0.17 0.85 -0.75 4.18 4.33 1xm7B1 ILE 165 HB -0.09 0.10 -0.03 -0.04 1.89 1.82 1xm7B1 ILE 165 HG12 -0.09 -0.00 -0.15 -0.04 1.49 1.21 1xm7B1 ILE 165 HG13 -0.13 -0.10 -0.44 -0.04 1.21 0.50 1xm7B1 ILE 165 HG23 -0.16 -0.03 -0.01 -0.04 0.93 0.69 1xm7B1 ILE 165 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 1xm7B1 ASN 166 H -0.20 0.23 0.11 -0.55 8.53 8.12 1xm7B1 ASN 166 HA -0.71 0.20 0.76 -0.75 4.76 4.26 1xm7B1 ASN 166 HB2 -0.25 0.03 0.10 -0.04 2.88 2.73 1xm7B1 ASN 166 HB3 -0.21 0.06 0.22 -0.04 2.79 2.81 1xm7B1 ASN 166 HD21 0.37 0.32 0.07 -0.04 7.03 7.74 1xm7B1 ASN 166 HD22 -0.07 0.08 0.07 -0.04 7.74 7.77 1xm7B1 ALA 167 H -0.17 0.90 0.36 -0.55 8.40 8.94 1xm7B1 ALA 167 HA 0.04 0.22 0.49 -0.75 4.34 4.33 1xm7B1 ALA 167 HB3 0.07 -0.00 -0.20 -0.04 1.41 1.25 1xm7B1 ASN 168 H 0.06 0.14 -0.48 -0.55 8.53 7.71 1xm7B1 ASN 168 HA 0.06 -0.00 0.29 -0.75 4.76 4.35 1xm7B1 ASN 168 HB2 0.11 -0.11 -0.10 -0.04 2.88 2.74 1xm7B1 ASN 168 HB3 0.31 0.12 -0.00 -0.04 2.79 3.18 1xm7B1 ASN 168 HD21 0.21 -0.01 -0.22 -0.04 7.03 6.97 1xm7B1 ASN 168 HD22 -0.06 0.05 -0.71 -0.04 7.74 6.99 1xm7B1 VAL 169 H -0.01 0.45 0.22 -0.55 8.24 8.35 1xm7B1 VAL 169 HA -0.07 0.18 0.28 -0.75 4.13 3.77 1xm7B1 VAL 169 HB -0.22 -0.03 0.01 -0.04 2.12 1.84 1xm7B1 VAL 169 HG13 0.05 0.06 0.02 -0.04 0.97 1.06 1xm7B1 VAL 169 HG23 -0.11 0.02 -0.05 -0.04 0.95 0.78 1xm7B1 GLU 170 H -0.20 0.05 -0.45 -0.55 8.60 7.44 1xm7B1 GLU 170 HA -0.67 0.11 0.39 -0.75 4.29 3.36 1xm7B1 GLU 170 HB2 -0.30 -0.01 0.01 -0.04 2.09 1.75 1xm7B1 GLU 170 HB3 -0.37 -0.01 0.06 -0.04 1.99 1.63 1xm7B1 GLU 170 HG2 -0.31 0.08 -0.03 -0.04 2.34 2.04 1xm7B1 GLU 170 HG3 -0.19 0.01 -0.00 -0.04 2.34 2.12 1xm7B1 TRP 171 H 0.06 0.60 -0.21 -0.55 7.97 7.87 1xm7B1 TRP 171 HA 0.13 0.14 0.78 -0.75 4.62 4.91 1xm7B1 TRP 171 HB2 -0.01 0.12 0.06 -0.04 3.23 3.36 1xm7B1 TRP 171 HB3 0.03 0.03 0.12 -0.04 3.23 3.37 1xm7B1 TRP 171 HD1 -0.00 -0.07 -0.02 -0.04 7.22 7.09 1xm7B1 TRP 171 HE1 0.00 0.26 -0.30 -0.04 10.20 10.12 1xm7B1 TRP 171 HE3 0.19 0.07 0.10 -0.04 7.59 7.91 1xm7B1 TRP 171 HZ2 -0.18 0.07 0.04 -0.04 7.44 7.33 1xm7B1 TRP 171 HZ3 0.03 0.08 0.03 -0.04 7.13 7.22 1xm7B1 TRP 171 HH2 -0.48 -0.01 0.08 -0.04 7.19 6.74 1xm7B1 ASN 172 H -0.01 0.22 -0.31 -0.55 8.53 7.89 1xm7B1 ASN 172 HA 0.11 0.26 0.96 -0.75 4.76 5.34 1xm7B1 ASN 172 HB2 0.06 0.06 0.02 -0.04 2.88 2.98 1xm7B1 ASN 172 HB3 0.08 0.03 0.08 -0.04 2.79 2.94 1xm7B1 ASN 172 HD21 0.12 0.24 -0.12 -0.04 7.03 7.24 1xm7B1 ASN 172 HD22 0.09 0.08 -0.41 -0.04 7.74 7.46 1xm7B1 ASP 173 H -0.07 0.17 -0.17 -0.55 8.40 7.78 1xm7B1 ASP 173 HA 0.04 0.02 0.29 -0.75 4.63 4.22 1xm7B1 ASP 173 HB2 0.06 -0.03 -0.26 -0.04 2.71 2.43 1xm7B1 ASP 173 HB3 0.08 0.16 0.16 -0.04 2.70 3.06 1xm7B1 TYR 174 H -0.39 0.52 -0.04 -0.55 8.29 7.83 1xm7B1 TYR 174 HA 0.05 -0.13 0.25 -0.75 4.56 3.98 1xm7B1 TYR 174 HB2 0.09 0.18 -0.21 -0.04 3.06 3.08 1xm7B1 TYR 174 HB3 0.08 -0.10 0.08 -0.04 2.98 3.00 1xm7B1 TYR 174 HD2 0.04 -0.00 -0.18 -0.04 7.15 6.97 1xm7B1 TYR 174 HE2 -0.14 0.06 -0.04 -0.04 6.85 6.68 1xm7B1 LYS 175 H 0.08 0.27 -0.43 -0.55 8.42 7.78 1xm7B1 LYS 175 HA 0.12 0.14 0.82 -0.75 4.32 4.64 1xm7B1 LYS 175 HB2 0.09 0.07 0.01 -0.04 1.87 2.01 1xm7B1 LYS 175 HB3 0.10 0.01 0.06 -0.04 1.79 1.91 1xm7B1 LYS 175 HG2 0.10 -0.03 -0.07 -0.04 1.46 1.41 1xm7B1 LYS 175 HG3 0.11 0.30 -0.18 -0.04 1.46 1.64 1xm7B1 LYS 175 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.71 1xm7B1 LYS 175 HD3 0.07 -0.04 0.00 -0.04 1.68 1.68 1xm7B1 LYS 175 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.98 1xm7B1 LYS 175 HE3 0.08 0.04 0.02 -0.04 2.99 3.09 1xm7B1 PRO 176 HA 0.15 0.16 0.63 -0.51 4.44 4.86 1xm7B1 PRO 176 HB2 0.24 -0.05 -0.08 -0.04 2.28 2.35 1xm7B1 PRO 176 HB3 0.14 -0.05 -0.10 -0.04 2.02 1.97 1xm7B1 PRO 176 HG2 0.15 0.02 -0.09 -0.04 2.03 2.08 1xm7B1 PRO 176 HG3 -0.04 0.05 -0.08 -0.04 2.03 1.93 1xm7B1 PRO 176 HD2 0.08 0.17 0.09 -0.04 3.68 3.97 1xm7B1 PRO 176 HD3 0.09 0.11 -0.04 -0.04 3.65 3.77 1xm7B1 ILE 177 H 0.23 0.62 0.39 -0.55 8.25 8.95 1xm7B1 ILE 177 HA 0.14 0.16 0.78 -0.75 4.18 4.50 1xm7B1 ILE 177 HB 0.24 -0.06 0.14 -0.04 1.89 2.17 1xm7B1 ILE 177 HG12 0.08 0.05 -0.05 -0.04 1.49 1.52 1xm7B1 ILE 177 HG13 0.11 0.05 -0.07 -0.04 1.21 1.27 1xm7B1 ILE 177 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 1xm7B1 ILE 177 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 1xm7B1 SER 178 H 0.10 0.15 0.16 -0.55 8.46 8.32 1xm7B1 SER 178 HA -0.11 0.38 1.11 -0.75 4.49 5.12 1xm7B1 SER 178 HB2 -0.36 -0.02 0.19 -0.04 3.95 3.72 1xm7B1 SER 178 HB3 -0.04 0.13 -0.02 -0.04 3.93 3.96 1xm7B1 GLU 179 H -0.19 0.38 0.25 -0.55 8.60 8.49 1xm7B1 GLU 179 HA -0.02 0.07 0.36 -0.75 4.29 3.94 1xm7B1 GLU 179 HB2 -0.07 0.03 0.18 -0.04 2.09 2.19 1xm7B1 GLU 179 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1xm7B1 GLU 179 HG2 -0.32 0.02 0.05 -0.04 2.34 2.06 1xm7B1 GLU 179 HG3 -0.15 0.09 0.22 -0.04 2.34 2.46 1xm7B1 ARG 180 H -0.03 0.15 -0.18 -0.55 8.46 7.85 1xm7B1 ARG 180 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1xm7B1 ARG 180 HB2 0.02 0.02 -0.03 -0.04 1.90 1.87 1xm7B1 ARG 180 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 1xm7B1 ARG 180 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 1xm7B1 ARG 180 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.59 1xm7B1 ARG 180 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1xm7B1 ARG 180 HD3 0.03 0.02 0.00 -0.04 3.22 3.24 1xm7B1 GLU 181 H 0.02 0.45 -0.50 -0.55 8.60 8.02 1xm7B1 GLU 181 HA 0.01 0.14 0.58 -0.75 4.29 4.27 1xm7B1 GLU 181 HB2 0.03 -0.08 0.07 -0.04 2.09 2.07 1xm7B1 GLU 181 HB3 0.02 0.09 0.00 -0.04 1.99 2.07 1xm7B1 GLU 181 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.24 1xm7B1 GLU 181 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 1xm7B1 ILE 182 H 0.01 0.52 -0.06 -0.55 8.25 8.17 1xm7B1 ILE 182 HA -0.03 0.22 0.76 -0.75 4.18 4.38 1xm7B1 ILE 182 HB -0.10 -0.01 -0.09 -0.04 1.89 1.65 1xm7B1 ILE 182 HG12 0.05 0.01 -0.38 -0.04 1.49 1.13 1xm7B1 ILE 182 HG13 -0.03 0.03 -0.04 -0.04 1.21 1.12 1xm7B1 ILE 182 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.89 1xm7B1 ILE 182 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.61 1xm7B1 ASP 183 H 0.04 0.60 0.05 -0.55 8.40 8.54 1xm7B1 ASP 183 HA 0.05 0.08 0.49 -0.75 4.63 4.50 1xm7B1 ASP 183 HB2 0.04 0.06 -0.00 -0.04 2.71 2.77 1xm7B1 ASP 183 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 1xm7B1 LYS 184 H 0.02 0.11 -0.60 -0.55 8.42 7.39 1xm7B1 LYS 184 HA 0.01 0.06 0.39 -0.75 4.32 4.02 1xm7B1 LYS 184 HB2 0.01 0.18 0.16 -0.04 1.87 2.19 1xm7B1 LYS 184 HB3 0.00 0.19 -0.08 -0.04 1.79 1.87 1xm7B1 LYS 184 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1xm7B1 LYS 184 HG3 0.01 -0.05 0.10 -0.04 1.46 1.48 1xm7B1 LYS 184 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1xm7B1 LYS 184 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1xm7B1 LYS 184 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1xm7B1 LYS 184 HE3 0.01 0.15 0.01 -0.04 2.99 3.12 1xm7B1 LEU 185 H 0.01 0.19 -1.14 -0.55 8.37 6.88 1xm7B1 LEU 185 HA -0.00 0.16 0.73 -0.75 4.35 4.48 1xm7B1 LEU 185 HB2 -0.01 0.09 0.01 -0.04 1.64 1.69 1xm7B1 LEU 185 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.66 1xm7B1 LEU 185 HG -0.02 0.11 -0.19 -0.04 1.64 1.50 1xm7B1 LEU 185 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.76 1xm7B1 LEU 185 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 1xm7B1 ILE 186 H 0.01 0.40 -0.36 -0.55 8.25 7.75 1xm7B1 ILE 186 HA -0.00 0.23 0.73 -0.75 4.18 4.38 1xm7B1 ILE 186 HB 0.01 0.02 -0.00 -0.04 1.89 1.89 1xm7B1 ILE 186 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.48 1xm7B1 ILE 186 HG13 -0.01 0.03 0.05 -0.04 1.21 1.24 1xm7B1 ILE 186 HG23 0.00 0.16 0.16 -0.04 0.93 1.22 1xm7B1 ILE 186 HD13 -0.03 0.01 0.07 -0.04 0.88 0.89