============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 9 0.900 32.036 -26.452 89.549 -99.200 -91.000 HIS 12 0.900 28.632 -26.228 96.800 -99.200 -91.000 PHE 25 1.000 33.643 -18.815 99.208 -99.200 -91.000 PHE 31 1.000 44.691 -9.961 114.738 -99.200 -91.000 TYR 36 0.840 47.333 -21.787 117.254 -99.200 -91.000 TYR 40 0.840 45.044 -27.163 105.085 -99.200 -91.000 HIS 42 0.900 41.604 -29.451 101.848 -99.200 -91.000 TYR 72 0.840 60.076 -28.571 111.720 -99.200 -91.000 PHE 73 1.000 52.329 -22.978 111.024 -99.200 -91.000 TYR 97 0.840 64.379 -12.380 113.279 -99.200 -91.000 HIS 101 0.900 50.625 -0.055 113.623 -99.200 -91.000 TYR 106 0.840 59.781 -15.984 103.788 -99.200 -91.000 PHE 116 1.000 53.866 -15.454 115.869 -99.200 -91.000 PHE 127 1.000 53.108 -10.376 116.339 -99.200 -91.000 TYR 128 0.840 46.255 -11.539 107.866 -99.200 -91.000 TYR 129 0.840 48.935 -17.401 110.913 -99.200 -91.000 HIS 135 0.900 57.253 -27.416 96.580 -99.200 -91.000 TYR 138 0.840 63.864 -18.960 98.361 -99.200 -91.000 TYR 167 0.840 54.723 -4.507 104.890 -99.200 -91.000 PHE 168 1.000 56.443 -10.892 104.133 -99.200 -91.000 TRP 191 1.040 34.020 1.759 94.762 -99.200 -91.000 TRP6 191 1.020 33.028 -0.324 94.296 -99.200 -91.000 TYR 198 0.840 41.685 -8.934 98.610 -99.200 -91.000 PHE 199 1.000 43.425 -8.652 109.219 -99.200 -91.000 TYR 200 0.840 38.568 -6.019 103.176 -99.200 -91.000 PHE 201 1.000 45.101 -3.541 108.657 -99.200 -91.000 PHE 210 1.000 27.886 -3.636 101.923 -99.200 -91.000 HIS 211 0.900 36.306 -9.370 99.224 -99.200 -91.000 HIS 221 0.900 26.484 -8.030 99.308 -99.200 -91.000 HIS 225 0.900 30.409 -6.025 110.263 -99.200 -91.000 TRP 235 1.040 35.882 -20.549 91.580 -99.200 -91.000 TRP6 235 1.020 34.187 -19.303 92.660 -99.200 -91.000 HIS 238 0.900 40.566 -11.364 93.444 -99.200 -91.000 TYR 246 0.840 38.542 -0.615 102.382 -99.200 -91.000 PHE 248 1.000 43.019 -4.092 100.461 -99.200 -91.000 TRP 250 1.040 48.051 -6.826 98.902 -99.200 -91.000 TRP6 250 1.020 49.927 -7.888 97.910 -99.200 -91.000 PHE 259 1.000 49.326 -6.752 94.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8mD1 SER 4002 HA -0.01 -0.03 0.12 -0.75 4.49 3.81 1x8mD1 SER 4002 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1x8mD1 SER 4002 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1x8mD1 LEU 4003 H -0.01 0.26 0.09 -0.55 8.37 8.16 1x8mD1 LEU 4003 HA 0.02 0.13 0.86 -0.75 4.35 4.61 1x8mD1 LEU 4003 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 1x8mD1 LEU 4003 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 1x8mD1 LEU 4003 HG 0.03 0.04 -0.38 -0.04 1.64 1.28 1x8mD1 LEU 4003 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1x8mD1 LEU 4003 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.61 1x8mD1 ASP 4004 H 0.03 0.27 0.18 -0.55 8.40 8.33 1x8mD1 ASP 4004 HA 0.02 0.03 0.49 -0.75 4.63 4.42 1x8mD1 ASP 4004 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 1x8mD1 ASP 4004 HB3 0.03 0.08 0.41 -0.04 2.70 3.18 1x8mD1 VAL 4005 H 0.03 0.20 0.35 -0.55 8.24 8.27 1x8mD1 VAL 4005 HA 0.10 0.22 1.04 -0.75 4.13 4.73 1x8mD1 VAL 4005 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 1x8mD1 VAL 4005 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.87 1x8mD1 VAL 4005 HG23 -0.08 0.07 -0.08 -0.04 0.95 0.82 1x8mD1 ARG 4006 H 0.12 0.90 0.43 -0.55 8.46 9.36 1x8mD1 ARG 4006 HA 0.04 0.14 1.00 -0.75 4.34 4.77 1x8mD1 ARG 4006 HB2 0.04 -0.16 0.19 -0.04 1.90 1.93 1x8mD1 ARG 4006 HB3 -0.02 0.15 0.14 -0.04 1.80 2.03 1x8mD1 ARG 4006 HG2 0.03 -0.08 -0.23 -0.04 1.67 1.35 1x8mD1 ARG 4006 HG3 0.00 0.05 -0.07 -0.04 1.67 1.60 1x8mD1 ARG 4006 HD2 -0.04 0.18 0.13 -0.04 3.22 3.45 1x8mD1 ARG 4006 HD3 0.01 0.06 -0.16 -0.04 3.22 3.09 1x8mD1 GLN 4007 H 0.08 0.16 0.14 -0.55 8.47 8.31 1x8mD1 GLN 4007 HA 0.30 0.03 0.59 -0.75 4.36 4.53 1x8mD1 GLN 4007 HB2 0.08 0.01 -0.03 -0.04 2.15 2.17 1x8mD1 GLN 4007 HB3 0.05 -0.01 0.11 -0.04 2.02 2.14 1x8mD1 GLN 4007 HG2 0.12 0.01 -0.02 -0.04 2.40 2.47 1x8mD1 GLN 4007 HG3 0.08 0.05 0.05 -0.04 2.39 2.53 1x8mD1 GLN 4007 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1x8mD1 GLN 4007 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 1x8mD1 SER 4008 H 0.13 0.12 0.15 -0.55 8.46 8.31 1x8mD1 SER 4008 HA 0.15 0.14 0.63 -0.75 4.49 4.67 1x8mD1 SER 4008 HB2 0.18 0.01 -0.03 -0.04 3.95 4.07 1x8mD1 SER 4008 HB3 0.16 -0.02 -0.12 -0.04 3.93 3.91 1x8mD1 ILE 4009 H 0.29 0.21 0.14 -0.55 8.25 8.34 1x8mD1 ILE 4009 HA 0.26 0.21 1.11 -0.75 4.18 5.01 1x8mD1 ILE 4009 HB 0.22 -0.05 0.03 -0.04 1.89 2.05 1x8mD1 ILE 4009 HG12 0.43 0.01 0.04 -0.04 1.49 1.94 1x8mD1 ILE 4009 HG13 0.49 0.01 -0.26 -0.04 1.21 1.40 1x8mD1 ILE 4009 HG23 0.04 0.05 -0.21 -0.04 0.93 0.77 1x8mD1 ILE 4009 HD13 0.12 0.01 -0.09 -0.04 0.88 0.88 1x8mD1 HIS 4010 H 0.33 0.15 0.15 -0.55 8.41 8.49 1x8mD1 HIS 4010 HA 0.02 0.11 0.49 -0.75 4.63 4.50 1x8mD1 HIS 4010 HB2 0.05 0.13 0.15 -0.04 3.26 3.55 1x8mD1 HIS 4010 HB3 0.06 -0.08 0.12 -0.04 3.20 3.25 1x8mD1 HIS 4010 HD2 -0.00 0.08 0.04 -0.04 6.97 7.05 1x8mD1 HIS 4010 HE1 -0.10 0.09 0.05 -0.04 7.75 7.74 1x8mD1 SER 4011 H -0.82 0.20 0.19 -0.55 8.46 7.49 1x8mD1 SER 4011 HA -1.49 0.14 0.42 -0.75 4.49 2.81 1x8mD1 SER 4011 HB2 -0.76 0.04 0.06 -0.04 3.95 3.25 1x8mD1 SER 4011 HB3 -1.78 0.07 0.13 -0.04 3.93 2.31 1x8mD1 ALA 4012 H 0.57 0.08 -0.13 -0.55 8.40 8.38 1x8mD1 ALA 4012 HA -0.04 0.14 0.45 -0.75 4.34 4.14 1x8mD1 ALA 4012 HB3 -0.13 0.02 0.04 -0.04 1.41 1.31 1x8mD1 HIS 4013 H 0.15 0.07 -0.45 -0.55 8.41 7.63 1x8mD1 HIS 4013 HA -0.02 0.12 0.51 -0.75 4.63 4.49 1x8mD1 HIS 4013 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.23 1x8mD1 HIS 4013 HB3 0.09 0.09 0.11 -0.04 3.20 3.44 1x8mD1 HIS 4013 HD2 0.08 -0.06 0.01 -0.04 6.97 6.95 1x8mD1 HIS 4013 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1x8mD1 ALA 4014 H 0.02 0.40 -0.10 -0.55 8.40 8.17 1x8mD1 ALA 4014 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1x8mD1 ALA 4014 HB3 0.27 0.02 0.04 -0.04 1.41 1.70 1x8mD1 LYS 4015 H -0.03 0.36 -0.26 -0.55 8.42 7.93 1x8mD1 LYS 4015 HA 0.02 0.07 0.37 -0.75 4.32 4.03 1x8mD1 LYS 4015 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1x8mD1 LYS 4015 HB3 -0.01 0.14 0.08 -0.04 1.79 1.95 1x8mD1 LYS 4015 HG2 0.00 0.03 -0.21 -0.04 1.46 1.24 1x8mD1 LYS 4015 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 1x8mD1 LYS 4015 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 1x8mD1 LYS 4015 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1x8mD1 LYS 4015 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x8mD1 LYS 4015 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x8mD1 THR 4016 H 0.05 0.21 -0.53 -0.55 8.28 7.46 1x8mD1 THR 4016 HA 0.03 0.12 0.53 -0.75 4.39 4.31 1x8mD1 THR 4016 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 1x8mD1 THR 4016 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 1x8mD1 LEU 4017 H 0.04 0.47 -0.36 -0.55 8.37 7.97 1x8mD1 LEU 4017 HA 0.04 -0.06 0.51 -0.75 4.35 4.09 1x8mD1 LEU 4017 HB2 0.09 0.21 0.12 -0.04 1.64 2.01 1x8mD1 LEU 4017 HB3 0.06 -0.13 -0.09 -0.04 1.64 1.45 1x8mD1 LEU 4017 HG -0.10 0.15 0.04 -0.04 1.64 1.70 1x8mD1 LEU 4017 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 1x8mD1 LEU 4017 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.74 1x8mD1 ASP 4018 H 0.04 0.00 0.20 -0.55 8.40 8.09 1x8mD1 ASP 4018 HA 0.02 0.27 0.63 -0.75 4.63 4.79 1x8mD1 ASP 4018 HB2 0.02 -0.06 0.22 -0.04 2.71 2.86 1x8mD1 ASP 4018 HB3 0.02 0.14 0.14 -0.04 2.70 2.97 1x8mD1 THR 4019 H 0.02 0.17 0.17 -0.55 8.28 8.10 1x8mD1 THR 4019 HA 0.02 0.18 0.41 -0.75 4.39 4.23 1x8mD1 THR 4019 HB 0.02 -0.08 0.20 -0.04 4.32 4.42 1x8mD1 THR 4019 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1x8mD1 GLN 4020 H 0.03 0.10 -0.02 -0.55 8.47 8.03 1x8mD1 GLN 4020 HA 0.03 0.11 0.42 -0.75 4.36 4.16 1x8mD1 GLN 4020 HB2 0.02 0.00 0.12 -0.04 2.15 2.26 1x8mD1 GLN 4020 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1x8mD1 GLN 4020 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1x8mD1 GLN 4020 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 1x8mD1 GLN 4020 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1x8mD1 GLN 4020 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1x8mD1 GLY 4021 H 0.03 -0.01 -0.43 -0.55 8.43 7.48 1x8mD1 GLY 4021 HA2 0.02 0.06 0.37 -0.51 4.01 3.94 1x8mD1 GLY 4021 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 1x8mD1 LEU 4022 H 0.08 0.62 -0.14 -0.55 8.37 8.39 1x8mD1 LEU 4022 HA 0.30 0.01 0.40 -0.75 4.35 4.30 1x8mD1 LEU 4022 HB2 0.10 0.11 0.11 -0.04 1.64 1.92 1x8mD1 LEU 4022 HB3 0.19 -0.04 -0.05 -0.04 1.64 1.71 1x8mD1 LEU 4022 HG 0.11 0.04 -0.12 -0.04 1.64 1.63 1x8mD1 LEU 4022 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 1x8mD1 LEU 4022 HD23 0.23 0.00 -0.03 -0.04 0.89 1.05 1x8mD1 ARG 4023 H 0.07 0.42 -0.18 -0.55 8.46 8.23 1x8mD1 ARG 4023 HA 0.09 0.00 0.44 -0.75 4.34 4.12 1x8mD1 ARG 4023 HB2 0.04 0.07 0.19 -0.04 1.90 2.16 1x8mD1 ARG 4023 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 1x8mD1 ARG 4023 HG2 0.05 -0.03 0.05 -0.04 1.67 1.70 1x8mD1 ARG 4023 HG3 0.05 0.23 0.06 -0.04 1.67 1.97 1x8mD1 ARG 4023 HD2 0.03 -0.08 -0.04 -0.04 3.22 3.10 1x8mD1 ARG 4023 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1x8mD1 ASN 4024 H 0.02 0.54 -0.07 -0.55 8.53 8.48 1x8mD1 ASN 4024 HA -0.00 0.02 0.37 -0.75 4.76 4.39 1x8mD1 ASN 4024 HB2 -0.01 0.07 0.14 -0.04 2.88 3.04 1x8mD1 ASN 4024 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 1x8mD1 ASN 4024 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1x8mD1 ASN 4024 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1x8mD1 GLU 4025 H -0.10 0.27 -0.34 -0.55 8.60 7.89 1x8mD1 GLU 4025 HA -0.21 0.11 0.79 -0.75 4.29 4.24 1x8mD1 GLU 4025 HB2 -0.80 0.04 0.16 -0.04 2.09 1.46 1x8mD1 GLU 4025 HB3 -0.94 -0.05 0.02 -0.04 1.99 0.98 1x8mD1 GLU 4025 HG2 -0.15 0.11 0.02 -0.04 2.34 2.28 1x8mD1 GLU 4025 HG3 -0.26 -0.09 -0.02 -0.04 2.34 1.93 1x8mD1 PHE 4026 H -0.02 0.49 0.15 -0.55 8.34 8.40 1x8mD1 PHE 4026 HA 0.01 0.17 1.01 -0.75 4.62 5.05 1x8mD1 PHE 4026 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 1x8mD1 PHE 4026 HB3 -0.02 0.12 0.22 -0.04 3.06 3.34 1x8mD1 PHE 4026 HD2 0.00 0.16 0.10 -0.04 7.28 7.50 1x8mD1 PHE 4026 HE2 0.06 -0.06 0.01 -0.04 7.38 7.35 1x8mD1 PHE 4026 HZ 0.26 -0.09 -0.02 -0.04 7.32 7.43 1x8mD1 LEU 4027 H 0.09 0.45 0.16 -0.55 8.37 8.52 1x8mD1 LEU 4027 HA 0.06 0.19 0.83 -0.75 4.35 4.68 1x8mD1 LEU 4027 HB2 0.07 -0.09 0.21 -0.04 1.64 1.79 1x8mD1 LEU 4027 HB3 0.04 -0.03 0.03 -0.04 1.64 1.65 1x8mD1 LEU 4027 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 1x8mD1 LEU 4027 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1x8mD1 LEU 4027 HD23 0.04 0.04 -0.11 -0.04 0.89 0.82 1x8mD1 VAL 4028 H 0.05 0.69 0.24 -0.55 8.24 8.66 1x8mD1 VAL 4028 HA 0.02 0.15 0.74 -0.75 4.13 4.28 1x8mD1 VAL 4028 HB 0.05 -0.10 0.14 -0.04 2.12 2.17 1x8mD1 VAL 4028 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.64 1x8mD1 VAL 4028 HG23 0.02 0.03 -0.24 -0.04 0.95 0.71 1x8mD1 GLU 4029 H 0.02 0.22 -0.10 -0.55 8.60 8.19 1x8mD1 GLU 4029 HA 0.03 0.06 0.41 -0.75 4.29 4.05 1x8mD1 GLU 4029 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 1x8mD1 GLU 4029 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1x8mD1 GLU 4029 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1x8mD1 GLU 4029 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 1x8mD1 LYS 4030 H 0.01 0.11 -0.09 -0.55 8.42 7.89 1x8mD1 LYS 4030 HA 0.02 0.25 1.01 -0.75 4.32 4.85 1x8mD1 LYS 4030 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 1x8mD1 LYS 4030 HB3 0.02 0.02 -0.12 -0.04 1.79 1.67 1x8mD1 LYS 4030 HG2 0.02 0.08 -0.09 -0.04 1.46 1.44 1x8mD1 LYS 4030 HG3 0.01 -0.10 -0.25 -0.04 1.46 1.08 1x8mD1 LYS 4030 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1x8mD1 LYS 4030 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 1x8mD1 LYS 4030 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1x8mD1 LYS 4030 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1x8mD1 VAL 4031 H -0.04 0.32 0.13 -0.55 8.24 8.11 1x8mD1 VAL 4031 HA -0.16 0.11 0.67 -0.75 4.13 4.00 1x8mD1 VAL 4031 HB -0.45 0.08 -0.02 -0.04 2.12 1.70 1x8mD1 VAL 4031 HG13 -0.88 -0.05 -0.29 -0.04 0.97 -0.29 1x8mD1 VAL 4031 HG23 -0.00 0.03 -0.24 -0.04 0.95 0.70 1x8mD1 PHE 4032 H 0.01 0.17 0.04 -0.55 8.34 8.01 1x8mD1 PHE 4032 HA 0.02 0.14 0.84 -0.75 4.62 4.87 1x8mD1 PHE 4032 HB2 0.06 0.04 0.08 -0.04 3.15 3.29 1x8mD1 PHE 4032 HB3 0.03 0.01 -0.13 -0.04 3.06 2.92 1x8mD1 PHE 4032 HD2 0.06 0.03 -0.16 -0.04 7.28 7.17 1x8mD1 PHE 4032 HE2 0.08 0.12 -0.20 -0.04 7.38 7.34 1x8mD1 PHE 4032 HZ -0.14 0.06 -0.42 -0.04 7.32 6.78 1x8mD1 VAL 4033 H 0.17 0.28 -0.08 -0.55 8.24 8.06 1x8mD1 VAL 4033 HA 0.08 0.14 0.79 -0.75 4.13 4.39 1x8mD1 VAL 4033 HB 0.03 -0.02 -0.11 -0.04 2.12 1.98 1x8mD1 VAL 4033 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1x8mD1 VAL 4033 HG23 0.03 0.01 -0.32 -0.04 0.95 0.62 1x8mD1 ALA 4034 H 0.05 0.13 0.06 -0.55 8.40 8.09 1x8mD1 ALA 4034 HA 0.04 0.19 0.44 -0.75 4.34 4.25 1x8mD1 ALA 4034 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 1x8mD1 ASP 4035 H 0.04 0.33 0.35 -0.55 8.40 8.57 1x8mD1 ASP 4035 HA 0.05 -0.09 0.31 -0.75 4.63 4.15 1x8mD1 ASP 4035 HB2 0.02 0.20 -0.04 -0.04 2.71 2.85 1x8mD1 ASP 4035 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 1x8mD1 GLU 4036 H 0.05 0.36 -0.23 -0.55 8.60 8.24 1x8mD1 GLU 4036 HA -0.01 0.11 0.72 -0.75 4.29 4.36 1x8mD1 GLU 4036 HB2 -0.02 0.01 -0.16 -0.04 2.09 1.88 1x8mD1 GLU 4036 HB3 -0.15 -0.04 0.13 -0.04 1.99 1.89 1x8mD1 GLU 4036 HG2 -0.04 0.07 -0.10 -0.04 2.34 2.22 1x8mD1 GLU 4036 HG3 -0.01 0.30 -0.37 -0.04 2.34 2.22 1x8mD1 TYR 4037 H -0.33 0.24 0.19 -0.55 8.29 7.84 1x8mD1 TYR 4037 HA 0.04 0.31 1.08 -0.75 4.56 5.23 1x8mD1 TYR 4037 HB2 -0.04 0.10 0.04 -0.04 3.06 3.11 1x8mD1 TYR 4037 HB3 -0.03 -0.10 -0.12 -0.04 2.98 2.69 1x8mD1 TYR 4037 HD2 -0.02 0.09 -0.36 -0.04 7.15 6.82 1x8mD1 TYR 4037 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.68 1x8mD1 THR 4038 H 0.20 0.65 0.41 -0.55 8.28 8.99 1x8mD1 THR 4038 HA 0.03 0.13 0.84 -0.75 4.39 4.63 1x8mD1 THR 4038 HB 0.00 -0.25 0.37 -0.04 4.32 4.41 1x8mD1 THR 4038 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18 1x8mD1 MET 4039 H 0.07 0.21 0.16 -0.55 8.47 8.35 1x8mD1 MET 4039 HA 0.12 0.25 0.69 -0.75 4.52 4.82 1x8mD1 MET 4039 HB2 0.30 0.07 -0.34 -0.04 2.15 2.14 1x8mD1 MET 4039 HB3 0.22 -0.04 -0.02 -0.04 2.03 2.15 1x8mD1 MET 4039 HG2 0.11 -0.04 -0.23 -0.04 2.63 2.44 1x8mD1 MET 4039 HG3 0.15 0.05 -0.18 -0.04 2.56 2.53 1x8mD1 MET 4039 HE3 0.06 0.00 -0.18 -0.04 2.10 1.94 1x8mD1 VAL 4040 H 0.01 0.73 0.36 -0.55 8.24 8.79 1x8mD1 VAL 4040 HA 0.05 0.30 1.04 -0.75 4.13 4.77 1x8mD1 VAL 4040 HB -0.02 -0.08 0.11 -0.04 2.12 2.09 1x8mD1 VAL 4040 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1x8mD1 VAL 4040 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 1x8mD1 TYR 4041 H 0.14 0.84 0.33 -0.55 8.29 9.06 1x8mD1 TYR 4041 HA -0.02 0.16 0.88 -0.75 4.56 4.83 1x8mD1 TYR 4041 HB2 -0.02 -0.02 -0.11 -0.04 3.06 2.88 1x8mD1 TYR 4041 HB3 -0.06 -0.02 0.08 -0.04 2.98 2.94 1x8mD1 TYR 4041 HD2 -0.17 -0.07 -0.32 -0.04 7.15 6.55 1x8mD1 TYR 4041 HE2 -0.42 -0.04 -0.15 -0.04 6.85 6.20 1x8mD1 SER 4042 H -0.27 0.74 0.22 -0.55 8.46 8.61 1x8mD1 SER 4042 HA 0.03 0.28 1.11 -0.75 4.49 5.16 1x8mD1 SER 4042 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.94 1x8mD1 SER 4042 HB3 -0.08 0.15 0.17 -0.04 3.93 4.13 1x8mD1 HIS 4043 H 0.16 0.74 0.27 -0.55 8.41 9.04 1x8mD1 HIS 4043 HA 0.12 0.08 0.38 -0.75 4.63 4.45 1x8mD1 HIS 4043 HB2 0.11 -0.05 0.22 -0.04 3.26 3.50 1x8mD1 HIS 4043 HB3 0.11 -0.05 0.16 -0.04 3.20 3.37 1x8mD1 HIS 4043 HD2 0.12 0.02 -0.17 -0.04 6.97 6.91 1x8mD1 HIS 4043 HE1 0.08 0.03 -0.02 -0.04 7.75 7.80 1x8mD1 ILE 4044 H 0.06 0.14 -0.67 -0.55 8.25 7.22 1x8mD1 ILE 4044 HA 0.09 0.06 0.66 -0.75 4.18 4.23 1x8mD1 ILE 4044 HB 0.03 0.07 0.10 -0.04 1.89 2.05 1x8mD1 ILE 4044 HG12 0.12 -0.05 -0.01 -0.04 1.49 1.51 1x8mD1 ILE 4044 HG13 0.10 -0.00 -0.08 -0.04 1.21 1.18 1x8mD1 ILE 4044 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 1x8mD1 ILE 4044 HD13 0.08 -0.00 -0.01 -0.04 0.88 0.91 1x8mD1 ASP 4045 H 0.06 0.23 0.18 -0.55 8.40 8.32 1x8mD1 ASP 4045 HA 0.03 0.02 0.31 -0.75 4.63 4.23 1x8mD1 ASP 4045 HB2 -0.00 0.24 -0.01 -0.04 2.71 2.89 1x8mD1 ASP 4045 HB3 0.00 -0.02 0.15 -0.04 2.70 2.79 1x8mD1 ARG 4046 H -0.04 0.03 -0.71 -0.55 8.46 7.18 1x8mD1 ARG 4046 HA -0.45 0.18 0.20 -0.75 4.34 3.51 1x8mD1 ARG 4046 HB2 -0.04 0.05 -0.28 -0.04 1.90 1.58 1x8mD1 ARG 4046 HB3 -0.15 -0.01 0.14 -0.04 1.80 1.75 1x8mD1 ARG 4046 HG2 0.14 0.01 -0.03 -0.04 1.67 1.75 1x8mD1 ARG 4046 HG3 0.07 -0.05 -0.05 -0.04 1.67 1.60 1x8mD1 ARG 4046 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 1x8mD1 ARG 4046 HD3 0.10 0.03 -0.03 -0.04 3.22 3.27 1x8mD1 ILE 4047 H -0.16 0.22 -0.26 -0.55 8.25 7.50 1x8mD1 ILE 4047 HA -0.11 0.25 0.80 -0.75 4.18 4.36 1x8mD1 ILE 4047 HB -0.07 -0.04 0.02 -0.04 1.89 1.76 1x8mD1 ILE 4047 HG12 -0.05 0.10 -0.11 -0.04 1.49 1.39 1x8mD1 ILE 4047 HG13 -0.02 -0.07 -0.14 -0.04 1.21 0.95 1x8mD1 ILE 4047 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.59 1x8mD1 ILE 4047 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1x8mD1 ILE 4048 H -0.06 0.54 0.41 -0.55 8.25 8.59 1x8mD1 ILE 4048 HA -0.08 0.32 1.20 -0.75 4.18 4.86 1x8mD1 ILE 4048 HB 0.11 -0.01 -0.05 -0.04 1.89 1.90 1x8mD1 ILE 4048 HG12 0.41 -0.06 -0.15 -0.04 1.49 1.64 1x8mD1 ILE 4048 HG13 0.30 -0.11 -0.24 -0.04 1.21 1.12 1x8mD1 ILE 4048 HG23 0.03 0.04 -0.11 -0.04 0.93 0.85 1x8mD1 ILE 4048 HD13 0.23 0.02 -0.22 -0.04 0.88 0.86 1x8mD1 VAL 4049 H -0.07 0.73 0.40 -0.55 8.24 8.76 1x8mD1 VAL 4049 HA -0.47 0.28 1.10 -0.75 4.13 4.30 1x8mD1 VAL 4049 HB -0.10 -0.02 0.00 -0.04 2.12 1.96 1x8mD1 VAL 4049 HG13 -0.18 0.01 -0.09 -0.04 0.97 0.68 1x8mD1 VAL 4049 HG23 -0.08 0.00 -0.26 -0.04 0.95 0.57 1x8mD1 GLY 4050 H -1.08 0.52 0.31 -0.55 8.43 7.64 1x8mD1 GLY 4050 HA2 -0.27 -0.01 0.26 -0.51 4.01 3.49 1x8mD1 GLY 4050 HA3 -0.28 0.34 0.32 -0.51 4.01 3.89 1x8mD1 GLY 4051 H -0.03 0.16 0.35 -0.55 8.43 8.37 1x8mD1 GLY 4051 HA2 0.06 0.31 1.09 -0.51 4.01 4.97 1x8mD1 GLY 4051 HA3 -0.21 0.04 0.29 -0.51 4.01 3.63 1x8mD1 ILE 4052 H 0.43 0.53 0.25 -0.55 8.25 8.91 1x8mD1 ILE 4052 HA 0.16 0.27 0.97 -0.75 4.18 4.83 1x8mD1 ILE 4052 HB -0.24 -0.08 0.09 -0.04 1.89 1.63 1x8mD1 ILE 4052 HG12 -0.01 0.05 -0.07 -0.04 1.49 1.42 1x8mD1 ILE 4052 HG13 0.01 -0.06 -0.79 -0.04 1.21 0.34 1x8mD1 ILE 4052 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1x8mD1 ILE 4052 HD13 -1.08 -0.02 -0.21 -0.04 0.88 -0.47 1x8mD1 MET 4053 H 0.13 0.36 0.05 -0.55 8.47 8.45 1x8mD1 MET 4053 HA -0.07 0.43 1.00 -0.75 4.52 5.13 1x8mD1 MET 4053 HB2 -0.22 -0.06 -0.15 -0.04 2.15 1.67 1x8mD1 MET 4053 HB3 0.04 -0.06 -0.09 -0.04 2.03 1.88 1x8mD1 MET 4053 HG2 -0.07 -0.04 -0.22 -0.04 2.63 2.26 1x8mD1 MET 4053 HG3 -0.25 0.15 -0.14 -0.04 2.56 2.27 1x8mD1 MET 4053 HE3 -0.07 0.02 -0.12 -0.04 2.10 1.89 1x8mD1 PRO 4054 HA 0.07 -0.11 0.56 -0.51 4.44 4.45 1x8mD1 PRO 4054 HB2 0.11 0.22 0.07 -0.04 2.28 2.63 1x8mD1 PRO 4054 HB3 0.14 0.01 -0.09 -0.04 2.02 2.05 1x8mD1 PRO 4054 HG2 0.15 -0.06 0.06 -0.04 2.03 2.14 1x8mD1 PRO 4054 HG3 0.31 -0.01 -0.31 -0.04 2.03 1.98 1x8mD1 PRO 4054 HD2 0.14 0.28 0.08 -0.04 3.68 4.14 1x8mD1 PRO 4054 HD3 0.25 0.10 -0.30 -0.04 3.65 3.66 1x8mD1 ILE 4055 H 0.04 -0.07 0.26 -0.55 8.25 7.92 1x8mD1 ILE 4055 HA 0.02 0.26 1.11 -0.75 4.18 4.81 1x8mD1 ILE 4055 HB 0.02 -0.13 0.23 -0.04 1.89 1.96 1x8mD1 ILE 4055 HG12 -0.01 0.11 -0.10 -0.04 1.49 1.46 1x8mD1 ILE 4055 HG13 0.01 0.01 -0.30 -0.04 1.21 0.89 1x8mD1 ILE 4055 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 1x8mD1 ILE 4055 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1x8mD1 THR 4056 H 0.02 0.06 0.23 -0.55 8.28 8.05 1x8mD1 THR 4056 HA 0.02 0.19 0.78 -0.75 4.39 4.63 1x8mD1 THR 4056 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1x8mD1 THR 4056 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1x8mD1 LYS 4057 H 0.03 -0.15 0.00 -0.55 8.42 7.75 1x8mD1 LYS 4057 HA 0.03 0.22 0.81 -0.75 4.32 4.62 1x8mD1 LYS 4057 HB2 0.02 -0.02 -0.05 -0.04 1.87 1.79 1x8mD1 LYS 4057 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 1x8mD1 LYS 4057 HG2 0.04 0.24 0.28 -0.04 1.46 1.98 1x8mD1 LYS 4057 HG3 0.02 -0.01 0.15 -0.04 1.46 1.59 1x8mD1 LYS 4057 HD2 0.03 0.13 0.11 -0.04 1.69 1.92 1x8mD1 LYS 4057 HD3 0.02 -0.02 0.09 -0.04 1.68 1.73 1x8mD1 LYS 4057 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1x8mD1 LYS 4057 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1x8mD1 THR 4058 H 0.04 0.23 0.22 -0.55 8.28 8.22 1x8mD1 THR 4058 HA 0.08 0.20 0.88 -0.75 4.39 4.79 1x8mD1 THR 4058 HB 0.03 -0.04 -0.00 -0.04 4.32 4.27 1x8mD1 THR 4058 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 1x8mD1 VAL 4059 H 0.13 0.76 0.30 -0.55 8.24 8.89 1x8mD1 VAL 4059 HA 0.11 0.21 1.02 -0.75 4.13 4.71 1x8mD1 VAL 4059 HB 0.21 -0.04 -0.02 -0.04 2.12 2.22 1x8mD1 VAL 4059 HG13 0.20 0.04 -0.29 -0.04 0.97 0.88 1x8mD1 VAL 4059 HG23 0.11 0.04 -0.43 -0.04 0.95 0.63 1x8mD1 SER 4060 H 0.11 0.24 0.16 -0.55 8.46 8.42 1x8mD1 SER 4060 HA 0.05 0.36 1.24 -0.75 4.49 5.39 1x8mD1 SER 4060 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.90 1x8mD1 SER 4060 HB3 -0.02 -0.02 -0.06 -0.04 3.93 3.79 1x8mD1 VAL 4061 H -0.03 0.63 0.32 -0.55 8.24 8.62 1x8mD1 VAL 4061 HA -0.21 0.09 0.79 -0.75 4.13 4.05 1x8mD1 VAL 4061 HB -0.38 0.09 -0.18 -0.04 2.12 1.61 1x8mD1 VAL 4061 HG13 0.10 0.03 -0.03 -0.04 0.97 1.03 1x8mD1 VAL 4061 HG23 -0.80 0.00 -0.07 -0.04 0.95 0.04 1x8mD1 GLY 4062 H -0.08 0.03 0.02 -0.55 8.43 7.85 1x8mD1 GLY 4062 HA2 0.11 0.16 0.51 -0.51 4.01 4.27 1x8mD1 GLY 4062 HA3 0.02 0.09 0.61 -0.51 4.01 4.21 1x8mD1 GLY 4063 H 0.02 0.19 0.19 -0.55 8.43 8.29 1x8mD1 GLY 4063 HA2 0.11 0.36 0.68 -0.51 4.01 4.64 1x8mD1 GLY 4063 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 1x8mD1 GLU 4064 H 0.01 0.08 0.05 -0.55 8.60 8.19 1x8mD1 GLU 4064 HA 0.01 0.15 0.42 -0.75 4.29 4.12 1x8mD1 GLU 4064 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1x8mD1 GLU 4064 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 1x8mD1 GLU 4064 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1x8mD1 GLU 4064 HG3 0.01 -0.08 0.07 -0.04 2.34 2.30 1x8mD1 VAL 4065 H -0.05 -0.11 -0.37 -0.55 8.24 7.16 1x8mD1 VAL 4065 HA -0.06 0.17 0.46 -0.75 4.13 3.94 1x8mD1 VAL 4065 HB -0.26 -0.13 0.07 -0.04 2.12 1.75 1x8mD1 VAL 4065 HG13 -0.64 0.04 -0.20 -0.04 0.97 0.13 1x8mD1 VAL 4065 HG23 -0.38 0.02 0.01 -0.04 0.95 0.56 1x8mD1 GLY 4066 H 0.02 0.27 -0.16 -0.55 8.43 8.00 1x8mD1 GLY 4066 HA2 0.06 0.03 0.06 -0.51 4.01 3.66 1x8mD1 GLY 4066 HA3 0.05 0.03 -0.11 -0.51 4.01 3.48 1x8mD1 LYS 4067 H 0.01 0.27 -0.45 -0.55 8.42 7.70 1x8mD1 LYS 4067 HA 0.01 0.06 0.37 -0.75 4.32 4.01 1x8mD1 LYS 4067 HB2 0.01 0.16 0.12 -0.04 1.87 2.11 1x8mD1 LYS 4067 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 1x8mD1 LYS 4067 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1x8mD1 LYS 4067 HG3 0.02 0.22 0.08 -0.04 1.46 1.74 1x8mD1 LYS 4067 HD2 0.01 -0.00 0.06 -0.04 1.69 1.72 1x8mD1 LYS 4067 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x8mD1 LYS 4067 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1x8mD1 LYS 4067 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.77 1x8mD1 GLN 4068 H -0.01 0.28 -0.20 -0.55 8.47 8.00 1x8mD1 GLN 4068 HA -0.02 0.01 0.33 -0.75 4.36 3.93 1x8mD1 GLN 4068 HB2 -0.02 0.15 0.07 -0.04 2.15 2.31 1x8mD1 GLN 4068 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1x8mD1 GLN 4068 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 1x8mD1 GLN 4068 HG3 0.00 0.10 0.13 -0.04 2.39 2.58 1x8mD1 GLN 4068 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 1x8mD1 GLN 4068 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1x8mD1 LEU 4069 H 0.01 0.24 -0.58 -0.55 8.37 7.50 1x8mD1 LEU 4069 HA -0.03 0.13 0.67 -0.75 4.35 4.37 1x8mD1 LEU 4069 HB2 0.06 0.01 -0.06 -0.04 1.64 1.61 1x8mD1 LEU 4069 HB3 0.08 -0.02 0.03 -0.04 1.64 1.68 1x8mD1 LEU 4069 HG 0.05 0.03 -0.19 -0.04 1.64 1.49 1x8mD1 LEU 4069 HD13 0.28 -0.03 -0.15 -0.04 0.93 0.99 1x8mD1 LEU 4069 HD23 0.13 0.01 -0.15 -0.04 0.89 0.85 1x8mD1 GLY 4070 H -0.01 0.50 -0.27 -0.55 8.43 8.11 1x8mD1 GLY 4070 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 1x8mD1 GLY 4070 HA3 -0.01 0.03 0.49 -0.51 4.01 4.02 1x8mD1 VAL 4071 H -0.01 0.70 -0.01 -0.55 8.24 8.37 1x8mD1 VAL 4071 HA -0.04 0.15 0.70 -0.75 4.13 4.18 1x8mD1 VAL 4071 HB -0.17 -0.18 0.03 -0.04 2.12 1.77 1x8mD1 VAL 4071 HG13 -0.05 0.04 -0.27 -0.04 0.97 0.65 1x8mD1 VAL 4071 HG23 -0.03 -0.02 -0.29 -0.04 0.95 0.57 1x8mD1 SER 4072 H -0.09 0.15 0.08 -0.55 8.46 8.05 1x8mD1 SER 4072 HA 0.05 0.08 0.37 -0.75 4.49 4.24 1x8mD1 SER 4072 HB2 0.12 -0.02 0.09 -0.04 3.95 4.10 1x8mD1 SER 4072 HB3 0.23 -0.01 0.01 -0.04 3.93 4.12 1x8mD1 TYR 4073 H -0.38 0.16 -0.09 -0.55 8.29 7.43 1x8mD1 TYR 4073 HA 0.03 0.19 0.59 -0.75 4.56 4.61 1x8mD1 TYR 4073 HB2 0.02 0.08 -0.04 -0.04 3.06 3.07 1x8mD1 TYR 4073 HB3 0.00 0.03 -0.16 -0.04 2.98 2.81 1x8mD1 TYR 4073 HD2 -0.01 -0.01 -0.30 -0.04 7.15 6.80 1x8mD1 TYR 4073 HE2 -0.03 0.03 -0.31 -0.04 6.85 6.50 1x8mD1 PHE 4074 H 0.24 0.51 0.17 -0.55 8.34 8.71 1x8mD1 PHE 4074 HA -0.05 0.07 0.19 -0.75 4.62 4.07 1x8mD1 PHE 4074 HB2 -0.06 -0.09 0.04 -0.04 3.15 3.00 1x8mD1 PHE 4074 HB3 -0.03 -0.04 -0.03 -0.04 3.06 2.92 1x8mD1 PHE 4074 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.98 1x8mD1 PHE 4074 HE2 -0.19 0.04 -0.19 -0.04 7.38 6.99 1x8mD1 PHE 4074 HZ -0.07 0.05 -0.21 -0.04 7.32 7.05 1x8mD1 LEU 4075 H 0.12 0.16 -0.26 -0.55 8.37 7.84 1x8mD1 LEU 4075 HA -0.28 0.13 0.53 -0.75 4.35 3.98 1x8mD1 LEU 4075 HB2 -0.02 0.16 -0.01 -0.04 1.64 1.73 1x8mD1 LEU 4075 HB3 -0.19 0.22 0.03 -0.04 1.64 1.66 1x8mD1 LEU 4075 HG -0.20 -0.11 -0.18 -0.04 1.64 1.11 1x8mD1 LEU 4075 HD13 -0.21 0.02 -0.17 -0.04 0.93 0.53 1x8mD1 LEU 4075 HD23 -0.82 0.01 -0.46 -0.04 0.89 -0.43 1x8mD1 GLU 4076 H -0.36 0.68 -0.44 -0.55 8.60 7.93 1x8mD1 GLU 4076 HA -0.58 0.03 0.35 -0.75 4.29 3.34 1x8mD1 GLU 4076 HB2 -1.11 -0.09 0.12 -0.04 2.09 0.97 1x8mD1 GLU 4076 HB3 -0.36 0.05 0.03 -0.04 1.99 1.67 1x8mD1 GLU 4076 HG2 -0.24 0.07 -0.00 -0.04 2.34 2.13 1x8mD1 GLU 4076 HG3 -0.63 -0.01 0.05 -0.04 2.34 1.70 1x8mD1 ARG 4077 H -0.16 0.17 -0.22 -0.55 8.46 7.70 1x8mD1 ARG 4077 HA -0.05 0.26 0.79 -0.75 4.34 4.58 1x8mD1 ARG 4077 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 1x8mD1 ARG 4077 HB3 -0.00 0.02 0.19 -0.04 1.80 1.97 1x8mD1 ARG 4077 HG2 -0.11 -0.12 -0.62 -0.04 1.67 0.79 1x8mD1 ARG 4077 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.51 1x8mD1 ARG 4077 HD2 -0.03 0.10 0.04 -0.04 3.22 3.29 1x8mD1 ARG 4077 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1x8mD1 ARG 4078 H -0.13 0.29 -0.22 -0.55 8.46 7.85 1x8mD1 ARG 4078 HA -0.09 0.09 0.88 -0.75 4.34 4.46 1x8mD1 ARG 4078 HB2 -0.30 -0.07 -0.14 -0.04 1.90 1.35 1x8mD1 ARG 4078 HB3 -0.24 0.09 -0.08 -0.04 1.80 1.53 1x8mD1 ARG 4078 HG2 -0.07 0.03 -0.27 -0.04 1.67 1.32 1x8mD1 ARG 4078 HG3 -0.08 -0.14 -0.65 -0.04 1.67 0.77 1x8mD1 ARG 4078 HD2 -0.04 0.10 -0.13 -0.04 3.22 3.11 1x8mD1 ARG 4078 HD3 -0.14 -0.04 -0.23 -0.04 3.22 2.77 1x8mD1 GLU 4079 H -0.13 0.69 0.30 -0.55 8.60 8.91 1x8mD1 GLU 4079 HA -0.27 0.26 0.89 -0.75 4.29 4.42 1x8mD1 GLU 4079 HB2 -0.08 0.06 0.06 -0.04 2.09 2.09 1x8mD1 GLU 4079 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 1x8mD1 GLU 4079 HG2 -0.03 0.21 0.05 -0.04 2.34 2.53 1x8mD1 GLU 4079 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1x8mD1 LEU 4080 H -0.46 0.67 0.32 -0.55 8.37 8.36 1x8mD1 LEU 4080 HA -0.16 0.23 1.10 -0.75 4.35 4.77 1x8mD1 LEU 4080 HB2 -0.34 -0.01 -0.14 -0.04 1.64 1.11 1x8mD1 LEU 4080 HB3 -0.27 -0.06 0.09 -0.04 1.64 1.35 1x8mD1 LEU 4080 HG -0.05 0.02 -0.36 -0.04 1.64 1.21 1x8mD1 LEU 4080 HD13 -0.09 0.03 -0.19 -0.04 0.93 0.64 1x8mD1 LEU 4080 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.61 1x8mD1 GLY 4081 H -0.03 0.78 0.38 -0.55 8.43 9.01 1x8mD1 GLY 4081 HA2 -0.23 0.17 1.02 -0.51 4.01 4.46 1x8mD1 GLY 4081 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1x8mD1 VAL 4082 H 0.23 0.65 0.33 -0.55 8.24 8.90 1x8mD1 VAL 4082 HA 0.12 0.40 1.30 -0.75 4.13 5.20 1x8mD1 VAL 4082 HB 0.15 -0.05 0.05 -0.04 2.12 2.23 1x8mD1 VAL 4082 HG13 0.26 -0.01 -0.27 -0.04 0.97 0.91 1x8mD1 VAL 4082 HG23 0.12 -0.01 -0.33 -0.04 0.95 0.69 1x8mD1 ILE 4083 H 0.09 0.74 0.33 -0.55 8.25 8.86 1x8mD1 ILE 4083 HA -0.06 0.23 0.94 -0.75 4.18 4.54 1x8mD1 ILE 4083 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 1x8mD1 ILE 4083 HG12 -0.70 0.06 -0.14 -0.04 1.49 0.67 1x8mD1 ILE 4083 HG13 -0.19 -0.08 -0.57 -0.04 1.21 0.33 1x8mD1 ILE 4083 HG23 -0.38 0.01 -0.28 -0.04 0.93 0.24 1x8mD1 ILE 4083 HD13 -0.60 -0.02 -0.19 -0.04 0.88 0.03 1x8mD1 ASN 4084 H 0.00 0.69 0.19 -0.55 8.53 8.87 1x8mD1 ASN 4084 HA -0.16 0.09 0.72 -0.75 4.76 4.65 1x8mD1 ASN 4084 HB2 0.07 -0.04 -0.07 -0.04 2.88 2.80 1x8mD1 ASN 4084 HB3 -0.03 0.16 0.08 -0.04 2.79 2.95 1x8mD1 ASN 4084 HD21 -0.14 0.58 -0.35 -0.04 7.03 7.07 1x8mD1 ASN 4084 HD22 -0.03 0.12 -0.52 -0.04 7.74 7.28 1x8mD1 ILE 4085 H -0.23 0.85 0.45 -0.55 8.25 8.78 1x8mD1 ILE 4085 HA -0.33 0.12 0.77 -0.75 4.18 3.99 1x8mD1 ILE 4085 HB -0.11 0.13 0.17 -0.04 1.89 2.04 1x8mD1 ILE 4085 HG12 -1.07 -0.02 -0.05 -0.04 1.49 0.30 1x8mD1 ILE 4085 HG13 -1.24 -0.03 0.02 -0.04 1.21 -0.08 1x8mD1 ILE 4085 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1x8mD1 ILE 4085 HD13 -0.45 0.05 -0.25 -0.04 0.88 0.19 1x8mD1 GLY 4086 H -0.26 -0.22 0.12 -0.55 8.43 7.52 1x8mD1 GLY 4086 HA2 0.01 0.18 0.66 -0.51 4.01 4.35 1x8mD1 GLY 4086 HA3 -0.17 0.07 0.44 -0.51 4.01 3.85 1x8mD1 GLY 4087 H -0.08 0.77 0.02 -0.55 8.43 8.59 1x8mD1 GLY 4087 HA2 -0.00 -0.01 0.48 -0.51 4.01 3.97 1x8mD1 GLY 4087 HA3 -0.03 0.41 0.35 -0.51 4.01 4.23 1x8mD1 ALA 4088 H 0.01 0.08 0.16 -0.55 8.40 8.09 1x8mD1 ALA 4088 HA 0.04 -0.01 0.46 -0.75 4.34 4.08 1x8mD1 ALA 4088 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1x8mD1 GLY 4089 H 0.10 0.48 0.26 -0.55 8.43 8.72 1x8mD1 GLY 4089 HA2 0.11 -0.11 0.80 -0.51 4.01 4.30 1x8mD1 GLY 4089 HA3 0.19 0.06 0.47 -0.51 4.01 4.22 1x8mD1 THR 4090 H 0.31 1.00 0.46 -0.55 8.28 9.49 1x8mD1 THR 4090 HA 0.14 0.16 1.09 -0.75 4.39 5.02 1x8mD1 THR 4090 HB 0.08 -0.05 -0.24 -0.04 4.32 4.07 1x8mD1 THR 4090 HG23 0.02 -0.03 -0.28 -0.04 1.22 0.89 1x8mD1 ILE 4091 H 0.04 0.64 0.29 -0.55 8.25 8.68 1x8mD1 ILE 4091 HA -0.35 0.42 1.01 -0.75 4.18 4.51 1x8mD1 ILE 4091 HB -0.41 0.01 -0.15 -0.04 1.89 1.30 1x8mD1 ILE 4091 HG12 -0.32 -0.05 -0.35 -0.04 1.49 0.73 1x8mD1 ILE 4091 HG13 -1.00 0.02 -0.21 -0.04 1.21 -0.02 1x8mD1 ILE 4091 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1x8mD1 ILE 4091 HD13 -0.21 -0.01 -0.20 -0.04 0.88 0.42 1x8mD1 THR 4092 H -0.23 0.70 0.27 -0.55 8.28 8.46 1x8mD1 THR 4092 HA -0.04 0.32 0.96 -0.75 4.39 4.88 1x8mD1 THR 4092 HB -0.11 -0.06 0.10 -0.04 4.32 4.21 1x8mD1 THR 4092 HG23 -0.08 -0.03 -0.52 -0.04 1.22 0.55 1x8mD1 VAL 4093 H 0.03 0.75 0.20 -0.55 8.24 8.67 1x8mD1 VAL 4093 HA -0.10 0.20 0.92 -0.75 4.13 4.39 1x8mD1 VAL 4093 HB 0.15 0.05 0.18 -0.04 2.12 2.47 1x8mD1 VAL 4093 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1x8mD1 VAL 4093 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.72 1x8mD1 ASP 4094 H -0.09 0.65 0.30 -0.55 8.40 8.72 1x8mD1 ASP 4094 HA -0.08 0.00 0.37 -0.75 4.63 4.17 1x8mD1 ASP 4094 HB2 -0.06 0.16 -0.03 -0.04 2.71 2.74 1x8mD1 ASP 4094 HB3 -0.07 0.05 0.25 -0.04 2.70 2.89 1x8mD1 GLY 4095 H -0.07 0.09 -0.35 -0.55 8.43 7.56 1x8mD1 GLY 4095 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 1x8mD1 GLY 4095 HA3 -0.06 0.17 0.47 -0.51 4.01 4.08 1x8mD1 GLN 4096 H -0.07 0.54 -0.67 -0.55 8.47 7.72 1x8mD1 GLN 4096 HA -0.15 0.06 0.61 -0.75 4.36 4.13 1x8mD1 GLN 4096 HB2 -0.10 0.03 0.09 -0.04 2.15 2.13 1x8mD1 GLN 4096 HB3 -0.10 0.03 0.17 -0.04 2.02 2.08 1x8mD1 GLN 4096 HG2 -0.76 0.02 -0.22 -0.04 2.40 1.40 1x8mD1 GLN 4096 HG3 -0.27 -0.01 0.03 -0.04 2.39 2.10 1x8mD1 GLN 4096 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1x8mD1 GLN 4096 HE22 -0.24 0.02 -0.01 -0.04 7.69 7.41 1x8mD1 CYS 4097 H -0.17 0.18 0.19 -0.55 8.50 8.15 1x8mD1 CYS 4097 HA -0.09 0.07 0.71 -0.75 4.58 4.52 1x8mD1 CYS 4097 HB2 -0.07 0.01 -0.04 -0.04 2.97 2.83 1x8mD1 CYS 4097 HB3 -0.09 0.00 0.09 -0.04 2.97 2.93 1x8mD1 TYR 4098 H 0.08 0.46 0.22 -0.55 8.29 8.49 1x8mD1 TYR 4098 HA -0.00 0.15 0.88 -0.75 4.56 4.83 1x8mD1 TYR 4098 HB2 -0.04 0.10 0.15 -0.04 3.06 3.24 1x8mD1 TYR 4098 HB3 0.01 0.01 -0.07 -0.04 2.98 2.89 1x8mD1 TYR 4098 HD2 -0.03 0.05 0.01 -0.04 7.15 7.13 1x8mD1 TYR 4098 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1x8mD1 GLU 4099 H 0.12 0.20 0.11 -0.55 8.60 8.49 1x8mD1 GLU 4099 HA 0.10 0.19 0.92 -0.75 4.29 4.75 1x8mD1 GLU 4099 HB2 0.07 -0.02 0.18 -0.04 2.09 2.28 1x8mD1 GLU 4099 HB3 0.07 0.03 0.02 -0.04 1.99 2.06 1x8mD1 GLU 4099 HG2 0.04 0.02 -0.11 -0.04 2.34 2.25 1x8mD1 GLU 4099 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 1x8mD1 ILE 4100 H 0.17 0.44 0.12 -0.55 8.25 8.43 1x8mD1 ILE 4100 HA 0.13 0.15 0.98 -0.75 4.18 4.68 1x8mD1 ILE 4100 HB 0.24 0.09 -0.16 -0.04 1.89 2.01 1x8mD1 ILE 4100 HG12 0.26 -0.00 -0.23 -0.04 1.49 1.48 1x8mD1 ILE 4100 HG13 0.17 -0.01 -0.23 -0.04 1.21 1.09 1x8mD1 ILE 4100 HG23 0.13 -0.02 -0.35 -0.04 0.93 0.65 1x8mD1 ILE 4100 HD13 0.44 0.06 -0.30 -0.04 0.88 1.04 1x8mD1 GLY 4101 H 0.09 0.15 0.03 -0.55 8.43 8.16 1x8mD1 GLY 4101 HA2 0.07 -0.00 0.63 -0.51 4.01 4.20 1x8mD1 GLY 4101 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 1x8mD1 HIS 4102 H 0.14 0.04 0.07 -0.55 8.41 8.12 1x8mD1 HIS 4102 HA -0.03 0.16 0.28 -0.75 4.63 4.29 1x8mD1 HIS 4102 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 1x8mD1 HIS 4102 HB3 0.01 -0.09 0.12 -0.04 3.20 3.20 1x8mD1 HIS 4102 HD2 0.04 -0.07 -0.15 -0.04 6.97 6.74 1x8mD1 HIS 4102 HE1 0.07 0.04 0.07 -0.04 7.75 7.89 1x8mD1 ARG 4103 H -0.34 0.71 0.33 -0.55 8.46 8.60 1x8mD1 ARG 4103 HA -0.19 0.05 0.36 -0.75 4.34 3.81 1x8mD1 ARG 4103 HB2 0.05 0.11 0.18 -0.04 1.90 2.20 1x8mD1 ARG 4103 HB3 0.06 -0.06 0.15 -0.04 1.80 1.92 1x8mD1 ARG 4103 HG2 -0.72 -0.12 -0.51 -0.04 1.67 0.28 1x8mD1 ARG 4103 HG3 0.10 -0.03 -0.13 -0.04 1.67 1.57 1x8mD1 ARG 4103 HD2 -0.17 0.04 0.02 -0.04 3.22 3.07 1x8mD1 ARG 4103 HD3 -0.21 0.01 -0.02 -0.04 3.22 2.95 1x8mD1 ASP 4104 H 0.01 0.49 -0.32 -0.55 8.40 8.04 1x8mD1 ASP 4104 HA 0.13 0.10 0.78 -0.75 4.63 4.88 1x8mD1 ASP 4104 HB2 0.09 0.45 0.02 -0.04 2.71 3.22 1x8mD1 ASP 4104 HB3 0.11 -0.03 0.03 -0.04 2.70 2.77 1x8mD1 ALA 4105 H 0.15 0.61 0.39 -0.55 8.40 9.00 1x8mD1 ALA 4105 HA 0.11 0.16 1.07 -0.75 4.34 4.92 1x8mD1 ALA 4105 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1x8mD1 LEU 4106 H 0.28 0.62 0.33 -0.55 8.37 9.05 1x8mD1 LEU 4106 HA 0.08 0.24 0.91 -0.75 4.35 4.83 1x8mD1 LEU 4106 HB2 -0.02 -0.00 -0.24 -0.04 1.64 1.34 1x8mD1 LEU 4106 HB3 0.00 -0.06 -0.06 -0.04 1.64 1.49 1x8mD1 LEU 4106 HG -0.22 0.03 -0.37 -0.04 1.64 1.04 1x8mD1 LEU 4106 HD13 -0.57 0.03 -0.24 -0.04 0.93 0.12 1x8mD1 LEU 4106 HD23 -0.25 -0.02 -0.18 -0.04 0.89 0.40 1x8mD1 TYR 4107 H 0.04 0.72 0.33 -0.55 8.29 8.82 1x8mD1 TYR 4107 HA -0.42 0.30 1.09 -0.75 4.56 4.77 1x8mD1 TYR 4107 HB2 -1.11 -0.02 0.01 -0.04 3.06 1.90 1x8mD1 TYR 4107 HB3 -0.23 0.04 0.20 -0.04 2.98 2.95 1x8mD1 TYR 4107 HD2 -0.39 0.02 -0.06 -0.04 7.15 6.68 1x8mD1 TYR 4107 HE2 -0.09 -0.04 -0.16 -0.04 6.85 6.52 1x8mD1 VAL 4108 H -0.61 0.57 0.24 -0.55 8.24 7.88 1x8mD1 VAL 4108 HA -0.35 0.08 0.97 -0.75 4.13 4.08 1x8mD1 VAL 4108 HB -0.31 -0.04 0.12 -0.04 2.12 1.85 1x8mD1 VAL 4108 HG13 -0.19 0.04 -0.09 -0.04 0.97 0.69 1x8mD1 VAL 4108 HG23 -0.22 0.00 -0.24 -0.04 0.95 0.45 1x8mD1 GLY 4109 H -0.30 0.13 0.07 -0.55 8.43 7.78 1x8mD1 GLY 4109 HA2 -0.39 0.02 0.60 -0.51 4.01 3.73 1x8mD1 GLY 4109 HA3 -0.09 0.21 0.40 -0.51 4.01 4.02 1x8mD1 LYS 4110 H -0.05 0.02 0.18 -0.55 8.42 8.02 1x8mD1 LYS 4110 HA -0.08 0.31 0.51 -0.75 4.32 4.31 1x8mD1 LYS 4110 HB2 -0.04 -0.01 -0.13 -0.04 1.87 1.64 1x8mD1 LYS 4110 HB3 -0.04 -0.15 -0.13 -0.04 1.79 1.43 1x8mD1 LYS 4110 HG2 -0.01 -0.05 -0.40 -0.04 1.46 0.95 1x8mD1 LYS 4110 HG3 -0.04 0.17 -0.16 -0.04 1.46 1.38 1x8mD1 LYS 4110 HD2 -0.01 0.15 -0.35 -0.04 1.69 1.44 1x8mD1 LYS 4110 HD3 -0.03 -0.19 -0.45 -0.04 1.68 0.97 1x8mD1 LYS 4110 HE2 -0.01 -0.11 -0.06 -0.04 2.99 2.77 1x8mD1 LYS 4110 HE3 -0.03 0.25 0.10 -0.04 2.99 3.27 1x8mD1 GLY 4111 H 0.05 0.56 0.16 -0.55 8.43 8.66 1x8mD1 GLY 4111 HA2 0.15 -0.01 0.31 -0.51 4.01 3.95 1x8mD1 GLY 4111 HA3 0.03 0.17 0.86 -0.51 4.01 4.56 1x8mD1 ALA 4112 H -0.03 0.40 -0.15 -0.55 8.40 8.08 1x8mD1 ALA 4112 HA -0.07 -0.03 0.31 -0.75 4.34 3.80 1x8mD1 ALA 4112 HB3 -0.08 0.00 -0.04 -0.04 1.41 1.25 1x8mD1 LYS 4113 H -0.17 0.08 0.19 -0.55 8.42 7.96 1x8mD1 LYS 4113 HA -0.65 0.14 0.49 -0.75 4.32 3.55 1x8mD1 LYS 4113 HB2 -0.21 -0.06 0.14 -0.04 1.87 1.69 1x8mD1 LYS 4113 HB3 -0.34 -0.04 0.01 -0.04 1.79 1.38 1x8mD1 LYS 4113 HG2 -0.32 0.09 0.09 -0.04 1.46 1.28 1x8mD1 LYS 4113 HG3 -0.27 -0.01 0.03 -0.04 1.46 1.17 1x8mD1 LYS 4113 HD2 -0.77 -0.06 -0.03 -0.04 1.69 0.78 1x8mD1 LYS 4113 HD3 -1.90 0.05 -0.10 -0.04 1.68 -0.31 1x8mD1 LYS 4113 HE2 -0.26 -0.03 -0.02 -0.04 2.99 2.63 1x8mD1 LYS 4113 HE3 -0.25 0.12 0.00 -0.04 2.99 2.83 1x8mD1 GLU 4114 H -0.10 0.11 0.10 -0.55 8.60 8.15 1x8mD1 GLU 4114 HA -0.03 0.23 0.90 -0.75 4.29 4.63 1x8mD1 GLU 4114 HB2 -0.06 0.03 -0.18 -0.04 2.09 1.83 1x8mD1 GLU 4114 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.86 1x8mD1 GLU 4114 HG2 -0.07 0.01 -0.29 -0.04 2.34 1.94 1x8mD1 GLU 4114 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.25 1x8mD1 VAL 4115 H -0.07 0.63 0.30 -0.55 8.24 8.55 1x8mD1 VAL 4115 HA -0.22 0.29 1.04 -0.75 4.13 4.49 1x8mD1 VAL 4115 HB -0.16 -0.01 0.06 -0.04 2.12 1.96 1x8mD1 VAL 4115 HG13 -0.67 0.01 -0.26 -0.04 0.97 0.01 1x8mD1 VAL 4115 HG23 -0.11 -0.00 -0.24 -0.04 0.95 0.56 1x8mD1 VAL 4116 H -0.31 0.59 0.26 -0.55 8.24 8.23 1x8mD1 VAL 4116 HA -0.16 0.25 1.15 -0.75 4.13 4.61 1x8mD1 VAL 4116 HB -0.13 -0.07 0.12 -0.04 2.12 1.99 1x8mD1 VAL 4116 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 1x8mD1 VAL 4116 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.65 1x8mD1 PHE 4117 H 0.05 0.95 0.43 -0.55 8.34 9.22 1x8mD1 PHE 4117 HA -0.24 0.27 0.99 -0.75 4.62 4.88 1x8mD1 PHE 4117 HB2 -0.04 -0.01 0.13 -0.04 3.15 3.19 1x8mD1 PHE 4117 HB3 -0.13 0.02 0.01 -0.04 3.06 2.92 1x8mD1 PHE 4117 HD2 -0.88 0.07 -0.11 -0.04 7.28 6.32 1x8mD1 PHE 4117 HE2 -0.34 -0.01 -0.19 -0.04 7.38 6.80 1x8mD1 PHE 4117 HZ -0.25 0.00 -0.22 -0.04 7.32 6.81 1x8mD1 ALA 4118 H 0.21 0.65 0.44 -0.55 8.40 9.16 1x8mD1 ALA 4118 HA 0.17 0.07 0.72 -0.75 4.34 4.55 1x8mD1 ALA 4118 HB3 0.07 0.02 -0.09 -0.04 1.41 1.37 1x8mD1 SER 4119 H 0.11 0.25 0.20 -0.55 8.46 8.47 1x8mD1 SER 4119 HA 0.10 0.16 0.98 -0.75 4.49 4.97 1x8mD1 SER 4119 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 1x8mD1 SER 4119 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1x8mD1 ILE 4120 H 0.04 0.58 0.14 -0.55 8.25 8.47 1x8mD1 ILE 4120 HA 0.04 0.20 0.81 -0.75 4.18 4.47 1x8mD1 ILE 4120 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1x8mD1 ILE 4120 HG12 0.03 0.20 -0.29 -0.04 1.49 1.39 1x8mD1 ILE 4120 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 1x8mD1 ILE 4120 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 1x8mD1 ILE 4120 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1x8mD1 ASP 4121 H 0.02 0.11 -0.60 -0.55 8.40 7.38 1x8mD1 ASP 4121 HA 0.01 0.02 0.33 -0.75 4.63 4.24 1x8mD1 ASP 4121 HB2 0.01 0.40 0.28 -0.04 2.71 3.36 1x8mD1 ASP 4121 HB3 0.00 0.00 -0.09 -0.04 2.70 2.57 1x8mD1 THR 4122 H 0.01 0.21 0.08 -0.55 8.28 8.03 1x8mD1 THR 4122 HA 0.00 0.10 0.35 -0.75 4.39 4.10 1x8mD1 THR 4122 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1x8mD1 THR 4122 HG23 0.01 0.12 0.12 -0.04 1.22 1.43 1x8mD1 GLY 4123 H -0.00 -0.04 -0.59 -0.55 8.43 7.25 1x8mD1 GLY 4123 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 1x8mD1 GLY 4123 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 1x8mD1 THR 4124 H -0.01 0.19 -0.21 -0.55 8.28 7.70 1x8mD1 THR 4124 HA -0.02 0.19 0.76 -0.75 4.39 4.56 1x8mD1 THR 4124 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1x8mD1 THR 4124 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1x8mD1 PRO 4125 HA -0.04 0.00 0.36 -0.51 4.44 4.25 1x8mD1 PRO 4125 HB2 -0.08 0.10 -0.13 -0.04 2.28 2.13 1x8mD1 PRO 4125 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1x8mD1 PRO 4125 HG2 -0.07 -0.03 -0.09 -0.04 2.03 1.80 1x8mD1 PRO 4125 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.94 1x8mD1 PRO 4125 HD2 -0.03 0.13 -0.03 -0.04 3.68 3.71 1x8mD1 PRO 4125 HD3 -0.02 0.39 -0.32 -0.04 3.65 3.66 1x8mD1 ALA 4126 H -0.10 0.09 0.15 -0.55 8.40 8.00 1x8mD1 ALA 4126 HA -0.28 0.12 0.54 -0.75 4.34 3.96 1x8mD1 ALA 4126 HB3 -0.51 0.01 -0.06 -0.04 1.41 0.81 1x8mD1 LYS 4127 H -0.48 -0.10 0.12 -0.55 8.42 7.40 1x8mD1 LYS 4127 HA -0.83 0.24 0.79 -0.75 4.32 3.76 1x8mD1 LYS 4127 HB2 -0.41 -0.16 0.14 -0.04 1.87 1.40 1x8mD1 LYS 4127 HB3 -1.46 0.06 -0.02 -0.04 1.79 0.33 1x8mD1 LYS 4127 HG2 -0.78 0.03 -0.15 -0.04 1.46 0.52 1x8mD1 LYS 4127 HG3 -0.37 0.06 -0.42 -0.04 1.46 0.68 1x8mD1 LYS 4127 HD2 -0.11 0.02 -0.17 -0.04 1.69 1.38 1x8mD1 LYS 4127 HD3 -0.11 -0.01 -0.10 -0.04 1.68 1.42 1x8mD1 LYS 4127 HE2 -0.07 0.00 -0.09 -0.04 2.99 2.79 1x8mD1 LYS 4127 HE3 -0.10 0.05 -0.11 -0.04 2.99 2.79 1x8mD1 PHE 4128 H -0.17 0.76 0.12 -0.55 8.34 8.50 1x8mD1 PHE 4128 HA -0.00 0.12 0.69 -0.75 4.62 4.67 1x8mD1 PHE 4128 HB2 -0.21 0.04 0.21 -0.04 3.15 3.14 1x8mD1 PHE 4128 HB3 -0.16 0.02 -0.12 -0.04 3.06 2.76 1x8mD1 PHE 4128 HD2 0.03 0.09 -0.14 -0.04 7.28 7.22 1x8mD1 PHE 4128 HE2 0.12 0.00 -0.14 -0.04 7.38 7.32 1x8mD1 PHE 4128 HZ 0.11 -0.04 -0.10 -0.04 7.32 7.25 1x8mD1 TYR 4129 H 0.18 0.67 0.39 -0.55 8.29 8.98 1x8mD1 TYR 4129 HA -0.18 0.19 0.95 -0.75 4.56 4.77 1x8mD1 TYR 4129 HB2 -0.46 -0.06 0.01 -0.04 3.06 2.51 1x8mD1 TYR 4129 HB3 -0.23 0.06 0.19 -0.04 2.98 2.96 1x8mD1 TYR 4129 HD2 -0.71 -0.05 -0.13 -0.04 7.15 6.22 1x8mD1 TYR 4129 HE2 -0.31 -0.03 -0.20 -0.04 6.85 6.27 1x8mD1 TYR 4130 H -1.00 0.70 0.37 -0.55 8.29 7.80 1x8mD1 TYR 4130 HA -0.33 0.36 1.17 -0.75 4.56 5.00 1x8mD1 TYR 4130 HB2 -0.13 0.02 -0.05 -0.04 3.06 2.85 1x8mD1 TYR 4130 HB3 -0.17 -0.10 -0.33 -0.04 2.98 2.33 1x8mD1 TYR 4130 HD2 -0.15 -0.00 -0.45 -0.04 7.15 6.51 1x8mD1 TYR 4130 HE2 -0.01 0.03 -0.33 -0.04 6.85 6.49 1x8mD1 ASN 4131 H -0.05 0.56 0.40 -0.55 8.53 8.90 1x8mD1 ASN 4131 HA -0.24 0.28 0.89 -0.75 4.76 4.94 1x8mD1 ASN 4131 HB2 -0.05 -0.04 0.08 -0.04 2.88 2.82 1x8mD1 ASN 4131 HB3 -0.04 -0.01 -0.06 -0.04 2.79 2.64 1x8mD1 ASN 4131 HD21 0.08 0.04 -0.10 -0.04 7.03 7.00 1x8mD1 ASN 4131 HD22 0.02 -0.07 -0.06 -0.04 7.74 7.58 1x8mD1 CYS 4132 H -0.01 0.58 0.33 -0.55 8.50 8.85 1x8mD1 CYS 4132 HA -0.06 0.20 1.11 -0.75 4.58 5.08 1x8mD1 CYS 4132 HB2 0.08 -0.07 -0.15 -0.04 2.97 2.79 1x8mD1 CYS 4132 HB3 0.15 -0.01 0.07 -0.04 2.97 3.15 1x8mD1 ALA 4133 H -0.08 0.39 0.31 -0.55 8.40 8.47 1x8mD1 ALA 4133 HA -0.07 0.37 1.08 -0.75 4.34 4.98 1x8mD1 ALA 4133 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.32 1x8mD1 PRO 4134 HA -0.03 0.23 0.63 -0.51 4.44 4.76 1x8mD1 PRO 4134 HB2 -0.03 -0.07 0.05 -0.04 2.28 2.20 1x8mD1 PRO 4134 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1x8mD1 PRO 4134 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 1x8mD1 PRO 4134 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 1x8mD1 PRO 4134 HD2 -0.04 0.07 0.21 -0.04 3.68 3.87 1x8mD1 PRO 4134 HD3 -0.07 0.38 0.22 -0.04 3.65 4.14 1x8mD1 ALA 4135 H -0.02 0.72 0.15 -0.55 8.40 8.71 1x8mD1 ALA 4135 HA -0.11 0.05 0.83 -0.75 4.34 4.35 1x8mD1 ALA 4135 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.18 1x8mD1 HIS 4136 H -0.11 0.09 0.11 -0.55 8.41 7.96 1x8mD1 HIS 4136 HA -0.02 0.21 0.73 -0.75 4.63 4.80 1x8mD1 HIS 4136 HB2 0.00 -0.01 0.04 -0.04 3.26 3.25 1x8mD1 HIS 4136 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 1x8mD1 HIS 4136 HD2 0.02 0.01 -0.01 -0.04 6.97 6.93 1x8mD1 HIS 4136 HE1 0.01 0.02 -0.10 -0.04 7.75 7.64 1x8mD1 THR 4137 H -0.00 0.07 0.05 -0.55 8.28 7.85 1x8mD1 THR 4137 HA -0.07 0.26 0.92 -0.75 4.39 4.74 1x8mD1 THR 4137 HB -0.51 0.05 -0.25 -0.04 4.32 3.57 1x8mD1 THR 4137 HG23 -0.14 0.01 0.04 -0.04 1.22 1.09 1x8mD1 THR 4138 H -0.15 0.17 0.11 -0.55 8.28 7.86 1x8mD1 THR 4138 HA -0.07 -0.01 0.86 -0.75 4.39 4.42 1x8mD1 THR 4138 HB -0.04 0.29 0.11 -0.04 4.32 4.64 1x8mD1 THR 4138 HG23 -0.04 -0.04 -0.08 -0.04 1.22 1.02 1x8mD1 TYR 4139 H 0.13 0.09 0.21 -0.55 8.29 8.17 1x8mD1 TYR 4139 HA 0.04 0.18 0.79 -0.75 4.56 4.82 1x8mD1 TYR 4139 HB2 0.17 -0.09 0.01 -0.04 3.06 3.11 1x8mD1 TYR 4139 HB3 0.04 0.15 0.02 -0.04 2.98 3.15 1x8mD1 TYR 4139 HD2 0.02 -0.04 -0.12 -0.04 7.15 6.97 1x8mD1 TYR 4139 HE2 -0.00 -0.01 -0.23 -0.04 6.85 6.57 1x8mD1 PRO 4140 HA 0.08 -0.03 0.47 -0.51 4.44 4.45 1x8mD1 PRO 4140 HB2 0.08 0.16 0.01 -0.04 2.28 2.49 1x8mD1 PRO 4140 HB3 0.08 -0.01 0.12 -0.04 2.02 2.16 1x8mD1 PRO 4140 HG2 0.10 0.05 0.08 -0.04 2.03 2.21 1x8mD1 PRO 4140 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 1x8mD1 PRO 4140 HD2 0.29 0.08 0.21 -0.04 3.68 4.22 1x8mD1 PRO 4140 HD3 0.15 0.13 0.16 -0.04 3.65 4.05 1x8mD1 THR 4141 H 0.05 0.04 0.23 -0.55 8.28 8.06 1x8mD1 THR 4141 HA -0.03 0.15 0.67 -0.75 4.39 4.42 1x8mD1 THR 4141 HB 0.04 -0.04 0.21 -0.04 4.32 4.49 1x8mD1 THR 4141 HG23 -0.22 0.02 -0.09 -0.04 1.22 0.88 1x8mD1 LYS 4142 H 0.03 0.52 0.40 -0.55 8.42 8.83 1x8mD1 LYS 4142 HA -0.00 0.07 0.74 -0.75 4.32 4.37 1x8mD1 LYS 4142 HB2 0.06 0.08 -0.17 -0.04 1.87 1.80 1x8mD1 LYS 4142 HB3 0.09 -0.02 -0.01 -0.04 1.79 1.80 1x8mD1 LYS 4142 HG2 0.08 0.02 -0.49 -0.04 1.46 1.02 1x8mD1 LYS 4142 HG3 0.05 -0.07 0.10 -0.04 1.46 1.50 1x8mD1 LYS 4142 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1x8mD1 LYS 4142 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 1x8mD1 LYS 4142 HE2 0.04 0.03 0.02 -0.04 2.99 3.03 1x8mD1 LYS 4142 HE3 0.03 -0.08 0.08 -0.04 2.99 2.98 1x8mD1 LYS 4143 H 0.01 0.15 0.19 -0.55 8.42 8.22 1x8mD1 LYS 4143 HA 0.02 0.25 0.93 -0.75 4.32 4.77 1x8mD1 LYS 4143 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1x8mD1 LYS 4143 HB3 0.07 -0.04 0.17 -0.04 1.79 1.96 1x8mD1 LYS 4143 HG2 0.07 -0.07 -0.26 -0.04 1.46 1.16 1x8mD1 LYS 4143 HG3 0.08 0.15 0.06 -0.04 1.46 1.71 1x8mD1 LYS 4143 HD2 0.16 -0.05 -0.01 -0.04 1.69 1.75 1x8mD1 LYS 4143 HD3 0.13 -0.05 0.03 -0.04 1.68 1.75 1x8mD1 LYS 4143 HE2 0.08 -0.09 -0.01 -0.04 2.99 2.93 1x8mD1 LYS 4143 HE3 0.10 0.00 0.11 -0.04 2.99 3.15 1x8mD1 VAL 4144 H 0.13 0.64 0.22 -0.55 8.24 8.69 1x8mD1 VAL 4144 HA 0.03 0.16 0.93 -0.75 4.13 4.50 1x8mD1 VAL 4144 HB 0.11 -0.09 -0.02 -0.04 2.12 2.08 1x8mD1 VAL 4144 HG13 -0.15 0.06 -0.10 -0.04 0.97 0.74 1x8mD1 VAL 4144 HG23 0.21 0.04 -0.35 -0.04 0.95 0.82 1x8mD1 THR 4145 H -0.02 0.14 0.16 -0.55 8.28 8.01 1x8mD1 THR 4145 HA 0.05 0.25 1.03 -0.75 4.39 4.96 1x8mD1 THR 4145 HB 0.02 0.04 0.14 -0.04 4.32 4.48 1x8mD1 THR 4145 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1x8mD1 PRO 4146 HA -0.22 0.09 0.35 -0.51 4.44 4.16 1x8mD1 PRO 4146 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.25 1x8mD1 PRO 4146 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1x8mD1 PRO 4146 HG2 0.05 0.05 0.05 -0.04 2.03 2.14 1x8mD1 PRO 4146 HG3 0.08 0.19 0.08 -0.04 2.03 2.34 1x8mD1 PRO 4146 HD2 0.02 0.01 0.17 -0.04 3.68 3.84 1x8mD1 PRO 4146 HD3 0.06 0.21 0.15 -0.04 3.65 4.04 1x8mD1 ASP 4147 H -0.04 0.00 -0.29 -0.55 8.40 7.52 1x8mD1 ASP 4147 HA -0.03 0.07 0.36 -0.75 4.63 4.27 1x8mD1 ASP 4147 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.62 1x8mD1 ASP 4147 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1x8mD1 GLU 4148 H -0.06 -0.01 -0.05 -0.55 8.60 7.93 1x8mD1 GLU 4148 HA -0.05 0.04 0.40 -0.75 4.29 3.93 1x8mD1 GLU 4148 HB2 -0.05 0.07 0.10 -0.04 2.09 2.16 1x8mD1 GLU 4148 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 1x8mD1 GLU 4148 HG2 -0.07 0.01 0.19 -0.04 2.34 2.43 1x8mD1 GLU 4148 HG3 -0.09 0.09 0.06 -0.04 2.34 2.36 1x8mD1 VAL 4149 H -0.17 0.23 -0.58 -0.55 8.24 7.17 1x8mD1 VAL 4149 HA -0.17 0.09 0.56 -0.75 4.13 3.85 1x8mD1 VAL 4149 HB -0.29 0.17 0.08 -0.04 2.12 2.03 1x8mD1 VAL 4149 HG13 -0.20 -0.00 -0.29 -0.04 0.97 0.43 1x8mD1 VAL 4149 HG23 -0.84 0.05 -0.23 -0.04 0.95 -0.11 1x8mD1 SER 4150 H -0.06 0.11 0.12 -0.55 8.46 8.08 1x8mD1 SER 4150 HA -0.03 0.22 0.79 -0.75 4.49 4.71 1x8mD1 SER 4150 HB2 -0.01 -0.08 0.22 -0.04 3.95 4.04 1x8mD1 SER 4150 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1x8mD1 PRO 4151 HA 0.01 0.16 0.42 -0.51 4.44 4.51 1x8mD1 PRO 4151 HB2 0.00 -0.05 -0.11 -0.04 2.28 2.08 1x8mD1 PRO 4151 HB3 -0.02 0.00 -0.02 -0.04 2.02 1.95 1x8mD1 PRO 4151 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.01 1x8mD1 PRO 4151 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1x8mD1 PRO 4151 HD2 -0.03 0.09 0.29 -0.04 3.68 3.99 1x8mD1 PRO 4151 HD3 -0.05 0.35 0.04 -0.04 3.65 3.94 1x8mD1 VAL 4152 H 0.04 0.48 0.33 -0.55 8.24 8.54 1x8mD1 VAL 4152 HA 0.02 0.15 0.93 -0.75 4.13 4.48 1x8mD1 VAL 4152 HB 0.06 -0.04 0.19 -0.04 2.12 2.29 1x8mD1 VAL 4152 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1x8mD1 VAL 4152 HG23 0.04 0.06 -0.02 -0.04 0.95 0.99 1x8mD1 THR 4153 H 0.02 0.20 0.17 -0.55 8.28 8.12 1x8mD1 THR 4153 HA 0.02 0.22 1.04 -0.75 4.39 4.92 1x8mD1 THR 4153 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1x8mD1 THR 4153 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1x8mD1 LEU 4154 H 0.03 0.74 0.40 -0.55 8.37 8.99 1x8mD1 LEU 4154 HA 0.01 0.19 0.89 -0.75 4.35 4.69 1x8mD1 LEU 4154 HB2 0.03 0.06 -0.05 -0.04 1.64 1.64 1x8mD1 LEU 4154 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.54 1x8mD1 LEU 4154 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 1x8mD1 LEU 4154 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 1x8mD1 LEU 4154 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1x8mD1 GLY 4155 H 0.01 0.14 0.15 -0.55 8.43 8.18 1x8mD1 GLY 4155 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 1x8mD1 GLY 4155 HA3 0.03 -0.05 0.60 -0.51 4.01 4.08 1x8mD1 ASP 4156 H 0.02 0.17 0.24 -0.55 8.40 8.28 1x8mD1 ASP 4156 HA 0.01 0.30 0.84 -0.75 4.63 5.03 1x8mD1 ASP 4156 HB2 -0.00 0.14 -0.13 -0.04 2.71 2.68 1x8mD1 ASP 4156 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.63 1x8mD1 ASN 4157 H 0.01 0.27 0.13 -0.55 8.53 8.39 1x8mD1 ASN 4157 HA 0.03 0.15 0.28 -0.75 4.76 4.46 1x8mD1 ASN 4157 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 1x8mD1 ASN 4157 HB3 0.02 0.12 0.07 -0.04 2.79 2.95 1x8mD1 ASN 4157 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1x8mD1 ASN 4157 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1x8mD1 LEU 4158 H 0.01 -0.04 -0.45 -0.55 8.37 7.33 1x8mD1 LEU 4158 HA 0.01 0.15 0.42 -0.75 4.35 4.17 1x8mD1 LEU 4158 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 1x8mD1 LEU 4158 HB3 -0.01 -0.10 0.09 -0.04 1.64 1.58 1x8mD1 LEU 4158 HG -0.01 0.06 -0.09 -0.04 1.64 1.55 1x8mD1 LEU 4158 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1x8mD1 LEU 4158 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.82 1x8mD1 THR 4159 H -0.01 -0.00 -0.03 -0.55 8.28 7.69 1x8mD1 THR 4159 HA -0.04 0.18 0.52 -0.75 4.39 4.29 1x8mD1 THR 4159 HB -0.07 0.03 0.13 -0.04 4.32 4.38 1x8mD1 THR 4159 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 1x8mD1 SER 4160 H 0.04 0.12 -0.94 -0.55 8.46 7.14 1x8mD1 SER 4160 HA 0.08 0.09 0.24 -0.75 4.49 4.14 1x8mD1 SER 4160 HB2 0.14 0.11 -0.10 -0.04 3.95 4.06 1x8mD1 SER 4160 HB3 0.33 0.11 0.11 -0.04 3.93 4.44 1x8mD1 ASN 4161 H 0.06 0.10 -0.24 -0.55 8.53 7.91 1x8mD1 ASN 4161 HA 0.15 0.37 0.65 -0.75 4.76 5.18 1x8mD1 ASN 4161 HB2 0.05 -0.59 0.33 -0.04 2.88 2.62 1x8mD1 ASN 4161 HB3 0.08 0.10 -0.03 -0.04 2.79 2.89 1x8mD1 ASN 4161 HD21 -0.01 0.07 0.01 -0.04 7.03 7.06 1x8mD1 ASN 4161 HD22 0.02 -0.08 0.07 -0.04 7.74 7.71 1x8mD1 ARG 4162 H 0.04 -0.26 0.03 -0.55 8.46 7.72 1x8mD1 ARG 4162 HA 0.02 0.37 0.36 -0.75 4.34 4.35 1x8mD1 ARG 4162 HB2 0.03 -0.24 -0.42 -0.04 1.90 1.23 1x8mD1 ARG 4162 HB3 0.02 0.15 -0.04 -0.04 1.80 1.88 1x8mD1 ARG 4162 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 1x8mD1 ARG 4162 HG3 0.01 0.04 -0.12 -0.04 1.67 1.56 1x8mD1 ARG 4162 HD2 0.02 0.20 -0.25 -0.04 3.22 3.15 1x8mD1 ARG 4162 HD3 0.01 -0.23 -0.07 -0.04 3.22 2.89 1x8mD1 ARG 4163 H 0.03 0.52 0.24 -0.55 8.46 8.70 1x8mD1 ARG 4163 HA -0.00 0.24 0.96 -0.75 4.34 4.78 1x8mD1 ARG 4163 HB2 0.02 -0.01 -0.31 -0.04 1.90 1.55 1x8mD1 ARG 4163 HB3 0.04 0.15 -0.35 -0.04 1.80 1.60 1x8mD1 ARG 4163 HG2 0.06 -0.11 -0.21 -0.04 1.67 1.37 1x8mD1 ARG 4163 HG3 0.07 -0.03 -0.31 -0.04 1.67 1.35 1x8mD1 ARG 4163 HD2 0.19 0.04 -0.23 -0.04 3.22 3.18 1x8mD1 ARG 4163 HD3 0.14 0.11 -0.23 -0.04 3.22 3.20 1x8mD1 THR 4164 H -0.01 0.65 0.34 -0.55 8.28 8.71 1x8mD1 THR 4164 HA 0.02 0.23 1.10 -0.75 4.39 4.99 1x8mD1 THR 4164 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 1x8mD1 THR 4164 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.93 1x8mD1 ILE 4165 H 0.05 0.83 0.37 -0.55 8.25 8.95 1x8mD1 ILE 4165 HA 0.09 0.16 0.98 -0.75 4.18 4.65 1x8mD1 ILE 4165 HB 0.22 -0.01 -0.11 -0.04 1.89 1.95 1x8mD1 ILE 4165 HG12 0.08 0.23 0.18 -0.04 1.49 1.93 1x8mD1 ILE 4165 HG13 0.11 -0.08 0.22 -0.04 1.21 1.42 1x8mD1 ILE 4165 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 1x8mD1 ILE 4165 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.89 1x8mD1 ASN 4166 H 0.10 0.91 0.31 -0.55 8.53 9.31 1x8mD1 ASN 4166 HA 0.01 0.14 0.82 -0.75 4.76 4.98 1x8mD1 ASN 4166 HB2 0.15 -0.05 0.23 -0.04 2.88 3.16 1x8mD1 ASN 4166 HB3 -0.09 0.04 -0.04 -0.04 2.79 2.67 1x8mD1 ASN 4166 HD21 0.02 -0.06 -0.11 -0.04 7.03 6.83 1x8mD1 ASN 4166 HD22 0.04 0.48 0.15 -0.04 7.74 8.37 1x8mD1 LYS 4167 H 0.03 0.25 -0.04 -0.55 8.42 8.11 1x8mD1 LYS 4167 HA 0.07 0.06 0.68 -0.75 4.32 4.38 1x8mD1 LYS 4167 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1x8mD1 LYS 4167 HB3 0.13 0.02 -0.14 -0.04 1.79 1.77 1x8mD1 LYS 4167 HG2 0.33 -0.01 -0.20 -0.04 1.46 1.54 1x8mD1 LYS 4167 HG3 0.17 0.05 -0.12 -0.04 1.46 1.52 1x8mD1 LYS 4167 HD2 0.14 0.03 -0.04 -0.04 1.69 1.78 1x8mD1 LYS 4167 HD3 0.22 -0.02 -0.09 -0.04 1.68 1.75 1x8mD1 LYS 4167 HE2 0.27 -0.05 -0.05 -0.04 2.99 3.13 1x8mD1 LYS 4167 HE3 0.52 -0.01 -0.10 -0.04 2.99 3.36 1x8mD1 TYR 4168 H -0.06 0.22 0.26 -0.55 8.29 8.16 1x8mD1 TYR 4168 HA -0.27 0.13 0.51 -0.75 4.56 4.18 1x8mD1 TYR 4168 HB2 -0.81 -0.02 0.01 -0.04 3.06 2.20 1x8mD1 TYR 4168 HB3 -1.09 -0.01 -0.15 -0.04 2.98 1.69 1x8mD1 TYR 4168 HD2 -0.33 0.01 -0.09 -0.04 7.15 6.69 1x8mD1 TYR 4168 HE2 -0.13 0.09 -0.06 -0.04 6.85 6.71 1x8mD1 PHE 4169 H -0.29 0.35 0.10 -0.55 8.34 7.94 1x8mD1 PHE 4169 HA -0.07 0.22 0.84 -0.75 4.62 4.85 1x8mD1 PHE 4169 HB2 -0.10 -0.23 0.14 -0.04 3.15 2.92 1x8mD1 PHE 4169 HB3 -0.13 0.10 -0.11 -0.04 3.06 2.88 1x8mD1 PHE 4169 HD2 -0.06 0.05 -0.19 -0.04 7.28 7.03 1x8mD1 PHE 4169 HE2 0.02 -0.01 -0.24 -0.04 7.38 7.11 1x8mD1 PHE 4169 HZ 0.04 0.04 -0.19 -0.04 7.32 7.17 1x8mD1 VAL 4170 H 0.05 0.34 0.08 -0.55 8.24 8.15 1x8mD1 VAL 4170 HA 0.07 0.21 0.62 -0.75 4.13 4.28 1x8mD1 VAL 4170 HB 0.08 0.00 0.07 -0.04 2.12 2.23 1x8mD1 VAL 4170 HG13 0.18 0.01 -0.19 -0.04 0.97 0.93 1x8mD1 VAL 4170 HG23 0.05 -0.03 -0.26 -0.04 0.95 0.67 1x8mD1 PRO 4171 HA -0.07 0.20 0.49 -0.51 4.44 4.55 1x8mD1 PRO 4171 HB2 0.01 -0.05 0.12 -0.04 2.28 2.31 1x8mD1 PRO 4171 HB3 -0.02 0.02 0.09 -0.04 2.02 2.08 1x8mD1 PRO 4171 HG2 0.02 0.09 0.11 -0.04 2.03 2.22 1x8mD1 PRO 4171 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1x8mD1 PRO 4171 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1x8mD1 PRO 4171 HD3 0.04 0.18 0.25 -0.04 3.65 4.08 1x8mD1 ASP 4172 H 0.01 0.05 -0.20 -0.55 8.40 7.71 1x8mD1 ASP 4172 HA -0.01 0.13 0.43 -0.75 4.63 4.42 1x8mD1 ASP 4172 HB2 0.00 0.04 0.15 -0.04 2.71 2.85 1x8mD1 ASP 4172 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1x8mD1 VAL 4173 H -0.02 0.46 -0.27 -0.55 8.24 7.86 1x8mD1 VAL 4173 HA -0.02 0.18 0.99 -0.75 4.13 4.53 1x8mD1 VAL 4173 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1x8mD1 VAL 4173 HG13 0.01 0.09 0.03 -0.04 0.97 1.05 1x8mD1 VAL 4173 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.84 1x8mD1 LEU 4174 H -0.05 0.49 0.20 -0.55 8.37 8.46 1x8mD1 LEU 4174 HA -0.08 0.06 0.42 -0.75 4.35 4.00 1x8mD1 LEU 4174 HB2 -0.10 -0.04 0.13 -0.04 1.64 1.59 1x8mD1 LEU 4174 HB3 -0.02 0.11 -0.34 -0.04 1.64 1.34 1x8mD1 LEU 4174 HG -0.39 0.10 -0.44 -0.04 1.64 0.86 1x8mD1 LEU 4174 HD13 -0.18 -0.00 -0.13 -0.04 0.93 0.57 1x8mD1 LEU 4174 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 1x8mD1 GLU 4175 H -0.24 0.14 0.12 -0.55 8.60 8.08 1x8mD1 GLU 4175 HA -0.35 0.22 0.96 -0.75 4.29 4.36 1x8mD1 GLU 4175 HB2 -0.47 -0.04 0.11 -0.04 2.09 1.65 1x8mD1 GLU 4175 HB3 -1.49 0.01 -0.09 -0.04 1.99 0.38 1x8mD1 GLU 4175 HG2 -0.29 0.04 0.01 -0.04 2.34 2.07 1x8mD1 GLU 4175 HG3 -0.19 0.03 -0.13 -0.04 2.34 2.01 1x8mD1 THR 4176 H -0.39 0.37 0.13 -0.55 8.28 7.84 1x8mD1 THR 4176 HA -0.21 0.09 0.58 -0.75 4.39 4.10 1x8mD1 THR 4176 HB -0.13 -0.20 0.01 -0.04 4.32 3.96 1x8mD1 THR 4176 HG23 -0.90 0.00 -0.41 -0.04 1.22 -0.12 1x8mD1 CYS 4177 H 0.13 0.07 0.10 -0.55 8.50 8.26 1x8mD1 CYS 4177 HA 0.14 0.15 0.61 -0.75 4.58 4.72 1x8mD1 CYS 4177 HB2 0.01 0.01 0.22 -0.04 2.97 3.17 1x8mD1 CYS 4177 HB3 -0.04 0.02 0.09 -0.04 2.97 3.00 1x8mD1 GLN 4178 H 0.01 -0.11 0.08 -0.55 8.47 7.90 1x8mD1 GLN 4178 HA 0.00 0.23 0.91 -0.75 4.36 4.75 1x8mD1 GLN 4178 HB2 -0.02 0.00 0.08 -0.04 2.15 2.17 1x8mD1 GLN 4178 HB3 0.00 -0.07 -0.01 -0.04 2.02 1.90 1x8mD1 GLN 4178 HG2 -0.02 0.04 -0.04 -0.04 2.40 2.34 1x8mD1 GLN 4178 HG3 -0.08 -0.05 -0.25 -0.04 2.39 1.97 1x8mD1 GLN 4178 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 1x8mD1 GLN 4178 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 1x8mD1 LEU 4179 H 0.01 -0.10 0.09 -0.55 8.37 7.82 1x8mD1 LEU 4179 HA 0.04 0.22 0.41 -0.75 4.35 4.27 1x8mD1 LEU 4179 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1x8mD1 LEU 4179 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 1x8mD1 LEU 4179 HG 0.06 0.00 -0.24 -0.04 1.64 1.42 1x8mD1 LEU 4179 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 1x8mD1 LEU 4179 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 1x8mD1 SER 4180 H 0.10 0.34 0.33 -0.55 8.46 8.68 1x8mD1 SER 4180 HA 0.12 0.35 0.74 -0.75 4.49 4.95 1x8mD1 SER 4180 HB2 0.24 -0.06 0.09 -0.04 3.95 4.18 1x8mD1 SER 4180 HB3 0.32 -0.03 0.00 -0.04 3.93 4.18 1x8mD1 MET 4181 H -0.04 0.35 0.28 -0.55 8.47 8.51 1x8mD1 MET 4181 HA -0.73 0.36 1.11 -0.75 4.52 4.51 1x8mD1 MET 4181 HB2 0.02 -0.11 0.00 -0.04 2.15 2.01 1x8mD1 MET 4181 HB3 -0.38 0.08 0.08 -0.04 2.03 1.76 1x8mD1 MET 4181 HG2 -0.05 0.05 0.06 -0.04 2.63 2.64 1x8mD1 MET 4181 HG3 0.06 -0.13 -0.43 -0.04 2.56 2.02 1x8mD1 MET 4181 HE3 -0.00 0.03 -0.18 -0.04 2.10 1.92 1x8mD1 GLY 4182 H -1.97 0.67 0.44 -0.55 8.43 7.01 1x8mD1 GLY 4182 HA2 -0.60 -0.05 0.80 -0.51 4.01 3.64 1x8mD1 GLY 4182 HA3 -1.28 0.03 0.32 -0.51 4.01 2.57 1x8mD1 LEU 4183 H -0.07 0.78 0.36 -0.55 8.37 8.90 1x8mD1 LEU 4183 HA -0.23 0.30 1.12 -0.75 4.35 4.79 1x8mD1 LEU 4183 HB2 -0.24 -0.02 -0.06 -0.04 1.64 1.28 1x8mD1 LEU 4183 HB3 0.12 -0.01 0.17 -0.04 1.64 1.88 1x8mD1 LEU 4183 HG 0.09 0.06 -0.08 -0.04 1.64 1.67 1x8mD1 LEU 4183 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1x8mD1 LEU 4183 HD23 0.02 -0.01 -0.41 -0.04 0.89 0.45 1x8mD1 THR 4184 H -0.39 0.75 0.36 -0.55 8.28 8.45 1x8mD1 THR 4184 HA -0.06 0.31 1.15 -0.75 4.39 5.03 1x8mD1 THR 4184 HB -1.23 0.01 0.06 -0.04 4.32 3.13 1x8mD1 THR 4184 HG23 -0.04 -0.01 -0.33 -0.04 1.22 0.81 1x8mD1 GLU 4185 H -0.07 0.62 0.33 -0.55 8.60 8.93 1x8mD1 GLU 4185 HA -0.16 0.18 1.21 -0.75 4.29 4.77 1x8mD1 GLU 4185 HB2 -0.07 -0.02 -0.07 -0.04 2.09 1.90 1x8mD1 GLU 4185 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.98 1x8mD1 GLU 4185 HG2 -0.06 0.09 -0.20 -0.04 2.34 2.13 1x8mD1 GLU 4185 HG3 -0.11 0.02 -0.01 -0.04 2.34 2.20 1x8mD1 LEU 4186 H -0.20 0.47 0.29 -0.55 8.37 8.38 1x8mD1 LEU 4186 HA -0.06 0.13 0.79 -0.75 4.35 4.45 1x8mD1 LEU 4186 HB2 -0.35 -0.08 0.21 -0.04 1.64 1.38 1x8mD1 LEU 4186 HB3 -0.14 0.13 -0.09 -0.04 1.64 1.50 1x8mD1 LEU 4186 HG -0.25 -0.07 -0.13 -0.04 1.64 1.15 1x8mD1 LEU 4186 HD13 -0.49 -0.04 -0.39 -0.04 0.93 -0.03 1x8mD1 LEU 4186 HD23 0.05 0.04 -0.17 -0.04 0.89 0.76 1x8mD1 ALA 4187 H -0.02 0.74 0.40 -0.55 8.40 8.97 1x8mD1 ALA 4187 HA -0.02 0.03 0.50 -0.75 4.34 4.09 1x8mD1 ALA 4187 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.40 1x8mD1 PRO 4188 HA -0.01 -0.05 0.44 -0.51 4.44 4.31 1x8mD1 PRO 4188 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 1x8mD1 PRO 4188 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1x8mD1 PRO 4188 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1x8mD1 PRO 4188 HG3 -0.01 0.05 0.15 -0.04 2.03 2.18 1x8mD1 PRO 4188 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 1x8mD1 PRO 4188 HD3 -0.02 0.21 0.29 -0.04 3.65 4.08 1x8mD1 GLY 4189 H 0.00 0.08 0.17 -0.55 8.43 8.14 1x8mD1 GLY 4189 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1x8mD1 GLY 4189 HA3 0.01 0.14 0.74 -0.51 4.01 4.39 1x8mD1 ASN 4190 H 0.00 0.38 -0.25 -0.55 8.53 8.11 1x8mD1 ASN 4190 HA 0.07 0.03 0.78 -0.75 4.76 4.89 1x8mD1 ASN 4190 HB2 0.00 0.06 0.01 -0.04 2.88 2.91 1x8mD1 ASN 4190 HB3 0.06 0.27 -0.17 -0.04 2.79 2.90 1x8mD1 ASN 4190 HD21 0.02 -0.22 -0.16 -0.04 7.03 6.62 1x8mD1 ASN 4190 HD22 0.01 0.66 -0.17 -0.04 7.74 8.20 1x8mD1 LEU 4191 H 0.14 0.24 0.32 -0.55 8.37 8.52 1x8mD1 LEU 4191 HA 0.05 0.19 0.90 -0.75 4.35 4.74 1x8mD1 LEU 4191 HB2 -0.12 -0.01 0.03 -0.04 1.64 1.49 1x8mD1 LEU 4191 HB3 -0.10 -0.06 0.20 -0.04 1.64 1.64 1x8mD1 LEU 4191 HG 0.03 -0.06 -0.63 -0.04 1.64 0.95 1x8mD1 LEU 4191 HD13 -0.01 0.06 -0.08 -0.04 0.93 0.86 1x8mD1 LEU 4191 HD23 0.02 0.08 -0.51 -0.04 0.89 0.44 1x8mD1 TRP 4192 H 0.29 0.50 0.35 -0.55 7.97 8.56 1x8mD1 TRP 4192 HA 0.12 0.39 1.16 -0.75 4.62 5.53 1x8mD1 TRP 4192 HB2 0.03 0.10 0.07 -0.04 3.23 3.39 1x8mD1 TRP 4192 HB3 0.04 -0.12 0.02 -0.04 3.23 3.14 1x8mD1 TRP 4192 HD1 0.01 0.02 0.02 -0.04 7.22 7.23 1x8mD1 TRP 4192 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1x8mD1 TRP 4192 HE3 0.00 -0.04 -0.04 -0.04 7.59 7.47 1x8mD1 TRP 4192 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 1x8mD1 TRP 4192 HZ3 -0.04 -0.03 -0.14 -0.04 7.13 6.87 1x8mD1 TRP 4192 HH2 -0.05 -0.01 -0.09 -0.04 7.19 7.01 1x8mD1 ASN 4193 H 0.35 0.30 0.19 -0.55 8.53 8.83 1x8mD1 ASN 4193 HA 0.29 0.22 0.85 -0.75 4.76 5.36 1x8mD1 ASN 4193 HB2 0.53 -0.01 0.09 -0.04 2.88 3.44 1x8mD1 ASN 4193 HB3 0.48 0.04 -0.11 -0.04 2.79 3.16 1x8mD1 ASN 4193 HD21 0.03 0.06 -0.16 -0.04 7.03 6.92 1x8mD1 ASN 4193 HD22 -0.30 -0.02 -0.10 -0.04 7.74 7.27 1x8mD1 THR 4194 H 0.27 0.12 -0.43 -0.55 8.28 7.69 1x8mD1 THR 4194 HA 0.09 0.06 0.06 -0.75 4.39 3.84 1x8mD1 THR 4194 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 1x8mD1 THR 4194 HG23 0.08 0.09 0.13 -0.04 1.22 1.47 1x8mD1 ARG 4203 HA 0.05 0.03 0.26 -0.75 4.34 3.93 1x8mD1 ARG 4203 HB2 0.06 -0.11 0.11 -0.04 1.90 1.92 1x8mD1 ARG 4203 HB3 0.07 0.09 0.18 -0.04 1.80 2.10 1x8mD1 ARG 4203 HG2 0.09 -0.03 0.06 -0.04 1.67 1.75 1x8mD1 ARG 4203 HG3 0.11 0.06 0.08 -0.04 1.67 1.88 1x8mD1 ARG 4203 HD2 0.09 0.09 -0.07 -0.04 3.22 3.28 1x8mD1 ARG 4203 HD3 0.07 -0.12 0.04 -0.04 3.22 3.16 1x8mD1 MET 4204 H 0.02 0.09 0.18 -0.55 8.47 8.21 1x8mD1 MET 4204 HA -0.06 0.28 0.54 -0.75 4.52 4.53 1x8mD1 MET 4204 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.07 1x8mD1 MET 4204 HB3 -0.01 -0.13 0.09 -0.04 2.03 1.94 1x8mD1 MET 4204 HG2 0.00 0.06 -0.13 -0.04 2.63 2.53 1x8mD1 MET 4204 HG3 0.02 -0.05 -0.01 -0.04 2.56 2.48 1x8mD1 MET 4204 HE3 0.00 -0.02 -0.13 -0.04 2.10 1.91 1x8mD1 GLU 4205 H -0.05 0.58 0.35 -0.55 8.60 8.94 1x8mD1 GLU 4205 HA 0.07 0.21 0.97 -0.75 4.29 4.78 1x8mD1 GLU 4205 HB2 -0.07 -0.02 -0.05 -0.04 2.09 1.91 1x8mD1 GLU 4205 HB3 0.18 -0.03 0.04 -0.04 1.99 2.14 1x8mD1 GLU 4205 HG2 0.05 0.06 -0.25 -0.04 2.34 2.15 1x8mD1 GLU 4205 HG3 -0.15 0.20 -0.55 -0.04 2.34 1.79 1x8mD1 VAL 4206 H 0.13 0.54 0.38 -0.55 8.24 8.75 1x8mD1 VAL 4206 HA 0.13 0.41 1.20 -0.75 4.13 5.11 1x8mD1 VAL 4206 HB 0.11 -0.08 0.04 -0.04 2.12 2.15 1x8mD1 VAL 4206 HG13 0.10 0.00 -0.17 -0.04 0.97 0.87 1x8mD1 VAL 4206 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 1x8mD1 TYR 4207 H 0.19 0.48 0.31 -0.55 8.29 8.72 1x8mD1 TYR 4207 HA 0.04 0.30 1.12 -0.75 4.56 5.27 1x8mD1 TYR 4207 HB2 -0.24 -0.01 0.09 -0.04 3.06 2.86 1x8mD1 TYR 4207 HB3 -0.63 -0.02 -0.10 -0.04 2.98 2.19 1x8mD1 TYR 4207 HD2 -0.32 -0.09 -0.37 -0.04 7.15 6.33 1x8mD1 TYR 4207 HE2 -0.09 -0.00 -0.14 -0.04 6.85 6.57 1x8mD1 PHE 4208 H -0.03 0.65 0.30 -0.55 8.34 8.70 1x8mD1 PHE 4208 HA -0.15 0.35 1.10 -0.75 4.62 5.16 1x8mD1 PHE 4208 HB2 -0.62 0.00 -0.13 -0.04 3.15 2.36 1x8mD1 PHE 4208 HB3 -0.78 -0.03 0.13 -0.04 3.06 2.34 1x8mD1 PHE 4208 HD2 -0.45 0.01 -0.22 -0.04 7.28 6.58 1x8mD1 PHE 4208 HE2 -0.42 -0.01 -0.22 -0.04 7.38 6.69 1x8mD1 PHE 4208 HZ 0.08 -0.06 -0.10 -0.04 7.32 7.20 1x8mD1 TYR 4209 H -0.15 0.56 0.27 -0.55 8.29 8.42 1x8mD1 TYR 4209 HA -0.08 0.21 0.99 -0.75 4.56 4.93 1x8mD1 TYR 4209 HB2 -0.19 0.03 0.03 -0.04 3.06 2.90 1x8mD1 TYR 4209 HB3 -0.17 0.02 -0.05 -0.04 2.98 2.74 1x8mD1 TYR 4209 HD2 -0.05 0.06 -0.17 -0.04 7.15 6.95 1x8mD1 TYR 4209 HE2 -0.26 0.02 -0.21 -0.04 6.85 6.36 1x8mD1 PHE 4210 H -0.26 0.70 0.37 -0.55 8.34 8.60 1x8mD1 PHE 4210 HA -0.11 -0.10 0.75 -0.75 4.62 4.40 1x8mD1 PHE 4210 HB2 0.01 -0.14 0.20 -0.04 3.15 3.19 1x8mD1 PHE 4210 HB3 -0.46 0.07 -0.13 -0.04 3.06 2.51 1x8mD1 PHE 4210 HD2 -0.27 -0.01 -0.12 -0.04 7.28 6.83 1x8mD1 PHE 4210 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.14 1x8mD1 PHE 4210 HZ -0.06 0.02 -0.16 -0.04 7.32 7.07 1x8mD1 ASN 4211 H 0.32 0.15 0.16 -0.55 8.53 8.61 1x8mD1 ASN 4211 HA 0.13 0.03 0.33 -0.75 4.76 4.50 1x8mD1 ASN 4211 HB2 -0.08 -0.02 -0.14 -0.04 2.88 2.61 1x8mD1 ASN 4211 HB3 -0.21 0.07 0.08 -0.04 2.79 2.68 1x8mD1 ASN 4211 HD21 0.06 -0.01 0.02 -0.04 7.03 7.06 1x8mD1 ASN 4211 HD22 0.07 -0.00 0.04 -0.04 7.74 7.80 1x8mD1 MET 4212 H 0.06 0.07 -0.19 -0.55 8.47 7.86 1x8mD1 MET 4212 HA 0.03 0.20 1.01 -0.75 4.52 5.01 1x8mD1 MET 4212 HB2 0.01 -0.06 -0.02 -0.04 2.15 2.04 1x8mD1 MET 4212 HB3 0.04 0.14 -0.07 -0.04 2.03 2.10 1x8mD1 MET 4212 HG2 0.02 -0.21 -0.17 -0.04 2.63 2.23 1x8mD1 MET 4212 HG3 -0.00 0.06 -0.15 -0.04 2.56 2.43 1x8mD1 MET 4212 HE3 -0.20 -0.00 -0.35 -0.04 2.10 1.51 1x8mD1 ASP 4213 H 0.02 0.13 0.13 -0.55 8.40 8.14 1x8mD1 ASP 4213 HA 0.03 0.09 0.34 -0.75 4.63 4.33 1x8mD1 ASP 4213 HB2 0.02 -0.11 0.08 -0.04 2.71 2.65 1x8mD1 ASP 4213 HB3 0.02 -0.07 0.20 -0.04 2.70 2.81 1x8mD1 ASP 4214 H 0.02 0.10 0.20 -0.55 8.40 8.17 1x8mD1 ASP 4214 HA 0.04 0.23 0.66 -0.75 4.63 4.80 1x8mD1 ASP 4214 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 1x8mD1 ASP 4214 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 1x8mD1 ASP 4215 H 0.02 -0.06 -0.02 -0.55 8.40 7.79 1x8mD1 ASP 4215 HA 0.04 0.18 0.65 -0.75 4.63 4.74 1x8mD1 ASP 4215 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 1x8mD1 ASP 4215 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1x8mD1 ALA 4216 H 0.02 -0.15 -0.40 -0.55 8.40 7.31 1x8mD1 ALA 4216 HA -0.02 0.05 0.28 -0.75 4.34 3.89 1x8mD1 ALA 4216 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1x8mD1 CYS 4217 H -0.13 0.13 0.25 -0.55 8.50 8.20 1x8mD1 CYS 4217 HA -0.35 0.18 0.40 -0.75 4.58 4.05 1x8mD1 CYS 4217 HB2 -0.79 0.01 0.01 -0.04 2.97 2.16 1x8mD1 CYS 4217 HB3 -0.38 0.25 -0.17 -0.04 2.97 2.63 1x8mD1 VAL 4218 H -0.57 0.65 0.35 -0.55 8.24 8.12 1x8mD1 VAL 4218 HA -0.43 0.23 1.09 -0.75 4.13 4.27 1x8mD1 VAL 4218 HB -0.95 -0.00 -0.01 -0.04 2.12 1.12 1x8mD1 VAL 4218 HG13 -0.88 -0.00 -0.47 -0.04 0.97 -0.43 1x8mD1 VAL 4218 HG23 -0.97 -0.02 -0.31 -0.04 0.95 -0.39 1x8mD1 PHE 4219 H -0.15 0.92 0.31 -0.55 8.34 8.86 1x8mD1 PHE 4219 HA -0.24 0.08 0.68 -0.75 4.62 4.39 1x8mD1 PHE 4219 HB2 -0.36 0.04 0.21 -0.04 3.15 2.99 1x8mD1 PHE 4219 HB3 -0.32 -0.00 -0.04 -0.04 3.06 2.65 1x8mD1 PHE 4219 HD2 -0.61 0.06 -0.10 -0.04 7.28 6.59 1x8mD1 PHE 4219 HE2 -0.25 -0.00 -0.11 -0.04 7.38 6.97 1x8mD1 PHE 4219 HZ -0.14 0.00 -0.09 -0.04 7.32 7.05 1x8mD1 HIS 4220 H -0.09 0.62 0.22 -0.55 8.41 8.61 1x8mD1 HIS 4220 HA -0.15 0.12 0.83 -0.75 4.63 4.68 1x8mD1 HIS 4220 HB2 -0.18 -0.02 -0.01 -0.04 3.26 3.01 1x8mD1 HIS 4220 HB3 -0.08 -0.05 0.14 -0.04 3.20 3.16 1x8mD1 HIS 4220 HD2 -0.09 -0.12 -0.40 -0.04 6.97 6.32 1x8mD1 HIS 4220 HE1 -0.94 -0.01 -0.18 -0.04 7.75 6.58 1x8mD1 MET 4221 H -0.39 0.77 0.33 -0.55 8.47 8.64 1x8mD1 MET 4221 HA -0.00 0.17 0.70 -0.75 4.52 4.64 1x8mD1 MET 4221 HB2 -0.11 -0.17 0.07 -0.04 2.15 1.90 1x8mD1 MET 4221 HB3 -0.01 0.03 -0.05 -0.04 2.03 1.96 1x8mD1 MET 4221 HG2 -0.01 0.03 -0.18 -0.04 2.63 2.43 1x8mD1 MET 4221 HG3 0.15 -0.05 -0.13 -0.04 2.56 2.49 1x8mD1 MET 4221 HE3 0.01 0.01 -0.15 -0.04 2.10 1.93 1x8mD1 MET 4222 H -0.01 0.74 0.40 -0.55 8.47 9.05 1x8mD1 MET 4222 HA -0.07 0.44 0.73 -0.75 4.52 4.86 1x8mD1 MET 4222 HB2 -0.19 -0.13 0.17 -0.04 2.15 1.97 1x8mD1 MET 4222 HB3 -0.00 0.09 -0.24 -0.04 2.03 1.84 1x8mD1 MET 4222 HG2 -0.02 0.03 -0.27 -0.04 2.63 2.33 1x8mD1 MET 4222 HG3 -0.06 -0.06 -0.30 -0.04 2.56 2.09 1x8mD1 MET 4222 HE3 -0.62 -0.02 -0.03 -0.04 2.10 1.40 1x8mD1 GLY 4223 H -0.02 0.10 0.16 -0.55 8.43 8.12 1x8mD1 GLY 4223 HA2 0.48 -0.04 0.34 -0.51 4.01 4.28 1x8mD1 GLY 4223 HA3 0.14 0.34 0.78 -0.51 4.01 4.75 1x8mD1 GLN 4224 H 0.20 0.09 0.10 -0.55 8.47 8.32 1x8mD1 GLN 4224 HA 0.23 0.37 0.54 -0.75 4.36 4.75 1x8mD1 GLN 4224 HB2 0.04 -0.21 0.07 -0.04 2.15 2.01 1x8mD1 GLN 4224 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 1x8mD1 GLN 4224 HG2 0.06 0.10 0.07 -0.04 2.40 2.59 1x8mD1 GLN 4224 HG3 -0.04 -0.01 0.13 -0.04 2.39 2.43 1x8mD1 GLN 4224 HE21 -0.11 -0.02 -0.07 -0.04 6.97 6.73 1x8mD1 GLN 4224 HE22 -0.15 0.09 0.00 -0.04 7.69 7.59 1x8mD1 PRO 4225 HA 0.01 0.11 0.27 -0.51 4.44 4.31 1x8mD1 PRO 4225 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 1x8mD1 PRO 4225 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1x8mD1 PRO 4225 HG2 0.02 -0.04 0.01 -0.04 2.03 1.98 1x8mD1 PRO 4225 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1x8mD1 PRO 4225 HD2 0.08 0.04 0.22 -0.04 3.68 3.97 1x8mD1 PRO 4225 HD3 0.06 0.23 0.16 -0.04 3.65 4.06 1x8mD1 GLN 4226 H 0.03 -0.06 -0.60 -0.55 8.47 7.29 1x8mD1 GLN 4226 HA 0.01 0.23 0.88 -0.75 4.36 4.72 1x8mD1 GLN 4226 HB2 0.01 -0.05 -0.02 -0.04 2.15 2.05 1x8mD1 GLN 4226 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1x8mD1 GLN 4226 HG2 0.01 -0.06 -0.14 -0.04 2.40 2.17 1x8mD1 GLN 4226 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1x8mD1 GLN 4226 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.85 1x8mD1 GLN 4226 HE22 -0.00 -0.06 -0.24 -0.04 7.69 7.35 1x8mD1 GLU 4227 H 0.03 0.12 -0.16 -0.55 8.60 8.05 1x8mD1 GLU 4227 HA 0.01 0.22 0.86 -0.75 4.29 4.63 1x8mD1 GLU 4227 HB2 0.01 -0.15 0.18 -0.04 2.09 2.08 1x8mD1 GLU 4227 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 1x8mD1 GLU 4227 HG2 -0.00 -0.06 -0.17 -0.04 2.34 2.06 1x8mD1 GLU 4227 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.24 1x8mD1 THR 4228 H 0.03 0.14 -0.32 -0.55 8.28 7.57 1x8mD1 THR 4228 HA 0.05 0.21 0.67 -0.75 4.39 4.56 1x8mD1 THR 4228 HB 0.03 0.06 0.01 -0.04 4.32 4.39 1x8mD1 THR 4228 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.95 1x8mD1 ARG 4229 H 0.02 0.57 0.30 -0.55 8.46 8.80 1x8mD1 ARG 4229 HA -0.05 0.14 0.81 -0.75 4.34 4.48 1x8mD1 ARG 4229 HB2 -0.01 -0.04 -0.12 -0.04 1.90 1.69 1x8mD1 ARG 4229 HB3 -0.07 -0.04 0.10 -0.04 1.80 1.75 1x8mD1 ARG 4229 HG2 0.03 0.04 -0.26 -0.04 1.67 1.44 1x8mD1 ARG 4229 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 1x8mD1 ARG 4229 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1x8mD1 ARG 4229 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.12 1x8mD1 HIS 4230 H -0.35 0.19 0.17 -0.55 8.41 7.88 1x8mD1 HIS 4230 HA 0.02 0.49 0.97 -0.75 4.63 5.36 1x8mD1 HIS 4230 HB2 0.10 -0.05 -0.19 -0.04 3.26 3.09 1x8mD1 HIS 4230 HB3 0.07 0.02 -0.29 -0.04 3.20 2.96 1x8mD1 HIS 4230 HD2 0.06 0.04 -0.12 -0.04 6.97 6.90 1x8mD1 HIS 4230 HE1 0.16 -0.03 -0.06 -0.04 7.75 7.77 1x8mD1 ILE 4231 H 0.13 0.58 0.23 -0.55 8.25 8.64 1x8mD1 ILE 4231 HA 0.07 0.10 0.85 -0.75 4.18 4.45 1x8mD1 ILE 4231 HB 0.05 0.02 0.05 -0.04 1.89 1.97 1x8mD1 ILE 4231 HG12 0.07 -0.02 -0.14 -0.04 1.49 1.37 1x8mD1 ILE 4231 HG13 0.05 -0.05 -0.51 -0.04 1.21 0.66 1x8mD1 ILE 4231 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 1x8mD1 ILE 4231 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 1x8mD1 VAL 4232 H -0.02 0.12 0.08 -0.55 8.24 7.86 1x8mD1 VAL 4232 HA -0.61 0.13 0.60 -0.75 4.13 3.51 1x8mD1 VAL 4232 HB -0.14 -0.02 0.09 -0.04 2.12 2.01 1x8mD1 VAL 4232 HG13 -0.65 0.00 -0.15 -0.04 0.97 0.13 1x8mD1 VAL 4232 HG23 -0.22 -0.01 -0.02 -0.04 0.95 0.66 1x8mD1 MET 4233 H -0.52 0.63 0.41 -0.55 8.47 8.45 1x8mD1 MET 4233 HA -0.15 0.17 1.07 -0.75 4.52 4.86 1x8mD1 MET 4233 HB2 -0.40 -0.02 0.08 -0.04 2.15 1.78 1x8mD1 MET 4233 HB3 -0.13 0.07 -0.07 -0.04 2.03 1.87 1x8mD1 MET 4233 HG2 -0.06 0.03 -0.27 -0.04 2.63 2.30 1x8mD1 MET 4233 HG3 -0.13 0.11 -0.53 -0.04 2.56 1.97 1x8mD1 MET 4233 HE3 0.10 0.01 -0.36 -0.04 2.10 1.81 1x8mD1 HIS 4234 H 0.04 0.17 0.12 -0.55 8.41 8.19 1x8mD1 HIS 4234 HA -0.12 0.17 0.80 -0.75 4.63 4.72 1x8mD1 HIS 4234 HB2 -0.04 0.03 0.04 -0.04 3.26 3.26 1x8mD1 HIS 4234 HB3 -0.04 0.00 0.14 -0.04 3.20 3.25 1x8mD1 HIS 4234 HD2 -0.06 0.28 0.00 -0.04 6.97 7.14 1x8mD1 HIS 4234 HE1 -0.09 -0.04 -0.11 -0.04 7.75 7.46 1x8mD1 ASN 4235 H 0.08 0.19 0.05 -0.55 8.53 8.30 1x8mD1 ASN 4235 HA 0.02 -0.04 0.24 -0.75 4.76 4.23 1x8mD1 ASN 4235 HB2 0.05 0.22 0.08 -0.04 2.88 3.20 1x8mD1 ASN 4235 HB3 0.08 -0.02 0.08 -0.04 2.79 2.88 1x8mD1 ASN 4235 HD21 0.14 -0.09 -0.02 -0.04 7.03 7.02 1x8mD1 ASN 4235 HD22 0.10 0.02 -0.06 -0.04 7.74 7.75 1x8mD1 GLU 4236 H -0.01 0.23 0.38 -0.55 8.60 8.66 1x8mD1 GLU 4236 HA -0.12 0.12 0.48 -0.75 4.29 4.02 1x8mD1 GLU 4236 HB2 0.19 0.07 -0.27 -0.04 2.09 2.04 1x8mD1 GLU 4236 HB3 0.27 -0.10 0.28 -0.04 1.99 2.40 1x8mD1 GLU 4236 HG2 0.72 -0.02 0.01 -0.04 2.34 3.00 1x8mD1 GLU 4236 HG3 0.30 -0.07 0.11 -0.04 2.34 2.65 1x8mD1 GLN 4237 H -0.02 0.28 0.23 -0.55 8.47 8.42 1x8mD1 GLN 4237 HA 0.13 0.19 0.79 -0.75 4.36 4.71 1x8mD1 GLN 4237 HB2 0.06 -0.08 0.01 -0.04 2.15 2.09 1x8mD1 GLN 4237 HB3 0.07 0.02 0.13 -0.04 2.02 2.19 1x8mD1 GLN 4237 HG2 0.07 0.26 -0.07 -0.04 2.40 2.62 1x8mD1 GLN 4237 HG3 0.07 0.20 -0.57 -0.04 2.39 2.06 1x8mD1 GLN 4237 HE21 0.06 -0.11 0.03 -0.04 6.97 6.91 1x8mD1 GLN 4237 HE22 0.05 0.26 0.11 -0.04 7.69 8.06 1x8mD1 ALA 4238 H 0.10 0.42 0.28 -0.55 8.40 8.65 1x8mD1 ALA 4238 HA 0.11 0.39 1.17 -0.75 4.34 5.26 1x8mD1 ALA 4238 HB3 0.17 -0.04 -0.07 -0.04 1.41 1.43 1x8mD1 VAL 4239 H 0.04 0.42 0.35 -0.55 8.24 8.50 1x8mD1 VAL 4239 HA 0.03 0.43 1.07 -0.75 4.13 4.91 1x8mD1 VAL 4239 HB -0.20 0.08 -0.22 -0.04 2.12 1.74 1x8mD1 VAL 4239 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 1x8mD1 VAL 4239 HG23 -0.49 -0.04 -0.06 -0.04 0.95 0.32 1x8mD1 ILE 4240 H 0.12 0.59 0.31 -0.55 8.25 8.73 1x8mD1 ILE 4240 HA 0.06 0.11 0.76 -0.75 4.18 4.36 1x8mD1 ILE 4240 HB 0.26 -0.04 0.18 -0.04 1.89 2.26 1x8mD1 ILE 4240 HG12 0.08 0.18 0.06 -0.04 1.49 1.77 1x8mD1 ILE 4240 HG13 0.05 0.02 0.01 -0.04 1.21 1.24 1x8mD1 ILE 4240 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.80 1x8mD1 ILE 4240 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1x8mD1 SER 4241 H 0.01 0.95 0.36 -0.55 8.46 9.24 1x8mD1 SER 4241 HA -0.17 0.15 0.91 -0.75 4.49 4.64 1x8mD1 SER 4241 HB2 -0.05 -0.01 -0.09 -0.04 3.95 3.76 1x8mD1 SER 4241 HB3 -0.09 -0.06 0.17 -0.04 3.93 3.90 1x8mD1 PRO 4242 HA -0.19 0.02 0.43 -0.51 4.44 4.20 1x8mD1 PRO 4242 HB2 -1.19 -0.11 0.03 -0.04 2.28 0.97 1x8mD1 PRO 4242 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 1x8mD1 PRO 4242 HG2 -1.62 -0.05 0.00 -0.04 2.03 0.32 1x8mD1 PRO 4242 HG3 -0.68 0.04 0.04 -0.04 2.03 1.39 1x8mD1 PRO 4242 HD2 -0.49 0.16 0.27 -0.04 3.68 3.58 1x8mD1 PRO 4242 HD3 -0.04 0.21 -0.02 -0.04 3.65 3.76 1x8mD1 SER 4243 H -0.18 0.04 0.12 -0.55 8.46 7.90 1x8mD1 SER 4243 HA -0.04 0.30 0.12 -0.75 4.49 4.11 1x8mD1 SER 4243 HB2 0.07 -0.14 0.09 -0.04 3.95 3.93 1x8mD1 SER 4243 HB3 0.05 0.08 0.00 -0.04 3.93 4.02 1x8mD1 TRP 4244 H -0.47 -0.03 -0.18 -0.55 7.97 6.74 1x8mD1 TRP 4244 HA 0.02 0.17 0.48 -0.75 4.62 4.54 1x8mD1 TRP 4244 HB2 0.00 -0.04 0.13 -0.04 3.23 3.28 1x8mD1 TRP 4244 HB3 -0.00 -0.02 0.08 -0.04 3.23 3.24 1x8mD1 TRP 4244 HD1 0.00 -0.00 0.03 -0.04 7.22 7.21 1x8mD1 TRP 4244 HE1 0.08 0.26 0.06 -0.04 10.20 10.56 1x8mD1 TRP 4244 HE3 -0.00 0.04 -0.61 -0.04 7.59 6.98 1x8mD1 TRP 4244 HZ2 0.20 0.09 -0.11 -0.04 7.44 7.57 1x8mD1 TRP 4244 HZ3 -0.04 -0.12 -0.04 -0.04 7.13 6.89 1x8mD1 TRP 4244 HH2 -0.01 0.05 -0.04 -0.04 7.19 7.15 1x8mD1 SER 4245 H -0.39 0.49 -0.59 -0.55 8.46 7.42 1x8mD1 SER 4245 HA 0.14 0.18 0.65 -0.75 4.49 4.71 1x8mD1 SER 4245 HB2 -0.81 -0.20 -0.04 -0.04 3.95 2.86 1x8mD1 SER 4245 HB3 -0.55 0.17 -0.02 -0.04 3.93 3.48 1x8mD1 ILE 4246 H -0.03 0.29 0.13 -0.55 8.25 8.09 1x8mD1 ILE 4246 HA -0.34 0.13 0.70 -0.75 4.18 3.91 1x8mD1 ILE 4246 HB -0.09 0.01 -0.16 -0.04 1.89 1.61 1x8mD1 ILE 4246 HG12 -0.00 0.28 -0.12 -0.04 1.49 1.61 1x8mD1 ILE 4246 HG13 -0.04 -0.05 -0.13 -0.04 1.21 0.96 1x8mD1 ILE 4246 HG23 -0.16 -0.04 -0.01 -0.04 0.93 0.68 1x8mD1 ILE 4246 HD13 -0.06 0.00 -0.17 -0.04 0.88 0.61 1x8mD1 HIS 4247 H -0.56 0.07 0.06 -0.55 8.41 7.43 1x8mD1 HIS 4247 HA -0.33 0.48 0.92 -0.75 4.63 4.95 1x8mD1 HIS 4247 HB2 -0.39 -0.06 0.11 -0.04 3.26 2.89 1x8mD1 HIS 4247 HB3 -0.24 0.04 -0.06 -0.04 3.20 2.90 1x8mD1 HIS 4247 HD2 0.16 -0.05 -0.30 -0.04 6.97 6.74 1x8mD1 HIS 4247 HE1 -0.01 0.22 0.18 -0.04 7.75 8.09 1x8mD1 SER 4248 H -0.19 0.17 0.00 -0.55 8.46 7.89 1x8mD1 SER 4248 HA 0.02 0.16 0.65 -0.75 4.49 4.57 1x8mD1 SER 4248 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.95 1x8mD1 SER 4248 HB3 0.28 -0.00 0.02 -0.04 3.93 4.18 1x8mD1 GLY 4249 H 0.11 0.14 0.16 -0.55 8.43 8.29 1x8mD1 GLY 4249 HA2 -0.23 0.29 0.85 -0.51 4.01 4.41 1x8mD1 GLY 4249 HA3 -0.15 0.03 0.18 -0.51 4.01 3.56 1x8mD1 VAL 4250 H -0.38 0.55 0.28 -0.55 8.24 8.14 1x8mD1 VAL 4250 HA -0.76 0.47 1.18 -0.75 4.13 4.26 1x8mD1 VAL 4250 HB -0.60 -0.07 -0.03 -0.04 2.12 1.38 1x8mD1 VAL 4250 HG13 -1.65 0.01 -0.06 -0.04 0.97 -0.76 1x8mD1 VAL 4250 HG23 -1.42 0.02 -0.08 -0.04 0.95 -0.57 1x8mD1 GLY 4251 H -0.18 0.48 0.31 -0.55 8.43 8.49 1x8mD1 GLY 4251 HA2 -0.24 0.16 1.14 -0.51 4.01 4.56 1x8mD1 GLY 4251 HA3 -0.07 0.16 0.38 -0.51 4.01 3.97 1x8mD1 THR 4252 H -0.09 0.51 0.37 -0.55 8.28 8.52 1x8mD1 THR 4252 HA -0.03 0.07 0.50 -0.75 4.39 4.17 1x8mD1 THR 4252 HB -0.04 -0.17 0.17 -0.04 4.32 4.25 1x8mD1 THR 4252 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1x8mD1 LYS 4253 H 0.00 0.20 0.01 -0.55 8.42 8.07 1x8mD1 LYS 4253 HA 0.02 0.14 0.55 -0.75 4.32 4.26 1x8mD1 LYS 4253 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 1x8mD1 LYS 4253 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 1x8mD1 LYS 4253 HG2 0.01 0.15 0.01 -0.04 1.46 1.58 1x8mD1 LYS 4253 HG3 0.00 -0.11 -0.44 -0.04 1.46 0.87 1x8mD1 LYS 4253 HD2 0.01 -0.11 -0.00 -0.04 1.69 1.55 1x8mD1 LYS 4253 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1x8mD1 LYS 4253 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 1x8mD1 LYS 4253 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 1x8mD1 ALA 4254 H 0.02 -0.01 0.15 -0.55 8.40 8.02 1x8mD1 ALA 4254 HA -0.02 0.27 0.47 -0.75 4.34 4.30 1x8mD1 ALA 4254 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 1x8mD1 TYR 4255 H -0.33 0.32 0.28 -0.55 8.29 8.02 1x8mD1 TYR 4255 HA -0.06 0.17 0.56 -0.75 4.56 4.48 1x8mD1 TYR 4255 HB2 -0.02 0.04 0.06 -0.04 3.06 3.11 1x8mD1 TYR 4255 HB3 -0.06 0.05 -0.22 -0.04 2.98 2.71 1x8mD1 TYR 4255 HD2 0.16 0.17 -0.27 -0.04 7.15 7.17 1x8mD1 TYR 4255 HE2 0.15 0.05 -0.17 -0.04 6.85 6.84 1x8mD1 THR 4256 H -0.10 0.45 0.27 -0.55 8.28 8.34 1x8mD1 THR 4256 HA -0.13 0.21 1.04 -0.75 4.39 4.76 1x8mD1 THR 4256 HB -0.21 -0.03 0.15 -0.04 4.32 4.19 1x8mD1 THR 4256 HG23 -0.24 0.01 -0.12 -0.04 1.22 0.82 1x8mD1 PHE 4257 H -0.34 0.65 0.39 -0.55 8.34 8.48 1x8mD1 PHE 4257 HA -0.11 0.16 0.83 -0.75 4.62 4.75 1x8mD1 PHE 4257 HB2 -0.32 0.06 -0.04 -0.04 3.15 2.81 1x8mD1 PHE 4257 HB3 0.04 -0.02 -0.23 -0.04 3.06 2.81 1x8mD1 PHE 4257 HD2 0.17 0.03 -0.37 -0.04 7.28 7.07 1x8mD1 PHE 4257 HE2 0.16 0.00 -0.17 -0.04 7.38 7.33 1x8mD1 PHE 4257 HZ 0.27 0.04 -0.10 -0.04 7.32 7.49 1x8mD1 ILE 4258 H 0.18 0.59 0.40 -0.55 8.25 8.88 1x8mD1 ILE 4258 HA -0.20 0.29 1.13 -0.75 4.18 4.65 1x8mD1 ILE 4258 HB -0.12 -0.07 0.12 -0.04 1.89 1.78 1x8mD1 ILE 4258 HG12 0.28 -0.05 -0.06 -0.04 1.49 1.62 1x8mD1 ILE 4258 HG13 -0.10 -0.01 -0.05 -0.04 1.21 1.00 1x8mD1 ILE 4258 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 1x8mD1 ILE 4258 HD13 -0.16 0.00 -0.09 -0.04 0.88 0.60 1x8mD1 TRP 4259 H -0.89 0.52 0.39 -0.55 7.97 7.44 1x8mD1 TRP 4259 HA -0.25 0.39 1.15 -0.75 4.62 5.16 1x8mD1 TRP 4259 HB2 -0.26 0.06 -0.01 -0.04 3.23 2.98 1x8mD1 TRP 4259 HB3 -0.35 0.01 -0.06 -0.04 3.23 2.80 1x8mD1 TRP 4259 HD1 -0.27 0.03 -0.22 -0.04 7.22 6.72 1x8mD1 TRP 4259 HE1 -0.24 -0.03 -0.36 -0.04 10.20 9.54 1x8mD1 TRP 4259 HE3 -0.18 0.11 -0.49 -0.04 7.59 7.00 1x8mD1 TRP 4259 HZ2 -0.48 -0.02 -0.27 -0.04 7.44 6.63 1x8mD1 TRP 4259 HZ3 -0.27 0.04 -0.45 -0.04 7.13 6.42 1x8mD1 TRP 4259 HH2 -0.49 0.02 -0.29 -0.04 7.19 6.39 1x8mD1 GLY 4260 H 0.14 0.50 0.40 -0.55 8.43 8.93 1x8mD1 GLY 4260 HA2 0.05 0.33 1.04 -0.51 4.01 4.92 1x8mD1 GLY 4260 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1x8mD1 MET 4261 H 0.16 0.45 0.39 -0.55 8.47 8.92 1x8mD1 MET 4261 HA 0.10 0.15 0.70 -0.75 4.52 4.72 1x8mD1 MET 4261 HB2 0.13 0.07 0.07 -0.04 2.15 2.38 1x8mD1 MET 4261 HB3 0.17 0.09 -0.04 -0.04 2.03 2.20 1x8mD1 MET 4261 HG2 0.43 -0.02 -0.23 -0.04 2.63 2.77 1x8mD1 MET 4261 HG3 0.24 -0.05 -0.14 -0.04 2.56 2.56 1x8mD1 MET 4261 HE3 0.18 0.01 -0.29 -0.04 2.10 1.96 1x8mD1 VAL 4262 H 0.06 0.56 0.29 -0.55 8.24 8.61 1x8mD1 VAL 4262 HA 0.05 0.19 0.53 -0.75 4.13 4.15 1x8mD1 VAL 4262 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1x8mD1 VAL 4262 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.54 1x8mD1 VAL 4262 HG23 0.01 0.03 -0.14 -0.04 0.95 0.82 1x8mD1 GLY 4263 H 0.03 0.20 0.07 -0.55 8.43 8.18 1x8mD1 GLY 4263 HA2 0.04 0.07 0.36 -0.51 4.01 3.97 1x8mD1 GLY 4263 HA3 0.05 0.13 0.73 -0.51 4.01 4.40 1x8mD1 GLU 4264 H 0.04 0.11 0.16 -0.55 8.60 8.37 1x8mD1 GLU 4264 HA 0.03 0.28 1.09 -0.75 4.29 4.94 1x8mD1 GLU 4264 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 1x8mD1 GLU 4264 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1x8mD1 GLU 4264 HG2 0.04 -0.01 -0.11 -0.04 2.34 2.22 1x8mD1 GLU 4264 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 1x8mD1 ASN 4265 H 0.05 -0.06 0.10 -0.55 8.53 8.07 1x8mD1 ASN 4265 HA 0.03 0.22 0.50 -0.75 4.76 4.76 1x8mD1 ASN 4265 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1x8mD1 ASN 4265 HB3 0.03 0.14 -0.29 -0.04 2.79 2.63 1x8mD1 ASN 4265 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1x8mD1 ASN 4265 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 1x8mD1 GLN 4266 H 0.06 0.02 0.02 -0.55 8.47 8.02 1x8mD1 GLN 4266 HA 0.09 0.07 0.21 -0.75 4.36 3.97 1x8mD1 GLN 4266 HB2 0.03 0.13 -0.26 -0.04 2.15 2.01 1x8mD1 GLN 4266 HB3 0.05 -0.04 0.17 -0.04 2.02 2.16 1x8mD1 GLN 4266 HG2 0.04 0.24 -0.13 -0.04 2.40 2.51 1x8mD1 GLN 4266 HG3 0.03 -0.09 -0.16 -0.04 2.39 2.13 1x8mD1 GLN 4266 HE21 -0.04 0.06 -0.05 -0.04 6.97 6.89 1x8mD1 GLN 4266 HE22 0.00 -0.05 -0.14 -0.04 7.69 7.46 1x8mD1 VAL 4267 H 0.07 -0.02 -0.53 -0.55 8.24 7.20 1x8mD1 VAL 4267 HA 0.09 0.15 0.92 -0.75 4.13 4.53 1x8mD1 VAL 4267 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1x8mD1 VAL 4267 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1x8mD1 VAL 4267 HG23 0.03 0.08 -0.06 -0.04 0.95 0.97 1x8mD1 PHE 4268 H 0.21 0.20 -0.04 -0.55 8.34 8.16 1x8mD1 PHE 4268 HA -0.08 0.18 0.33 -0.75 4.62 4.29 1x8mD1 PHE 4268 HB2 -0.02 0.04 -0.12 -0.04 3.15 3.01 1x8mD1 PHE 4268 HB3 -0.03 0.01 -0.01 -0.04 3.06 2.99 1x8mD1 PHE 4268 HD2 -0.26 0.01 -0.11 -0.04 7.28 6.88 1x8mD1 PHE 4268 HE2 -0.53 0.01 -0.13 -0.04 7.38 6.69 1x8mD1 PHE 4268 HZ -0.80 0.01 -0.13 -0.04 7.32 6.36