============================================================================= 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 0.900 107.187 -16.183 89.685 -99.200 -91.000 HIS 12 0.900 108.579 -19.525 96.810 -99.200 -91.000 PHE 25 1.000 99.642 -18.964 99.156 -99.200 -91.000 PHE 31 1.000 86.374 -14.385 114.745 -99.200 -91.000 TYR 36 0.840 95.300 -6.349 117.700 -99.200 -91.000 TYR 40 0.840 101.189 -5.177 105.612 -99.200 -91.000 HIS 42 0.900 104.924 -6.898 102.336 -99.200 -91.000 TYR 72 0.840 94.915 8.309 112.790 -99.200 -91.000 PHE 73 1.000 93.911 -1.156 111.667 -99.200 -91.000 TYR 97 0.840 78.703 3.966 113.996 -99.200 -91.000 HIS 101 0.900 74.839 -14.063 113.561 -99.200 -91.000 TYR 106 0.840 84.203 2.151 104.468 -99.200 -91.000 PHE 116 1.000 86.571 -3.741 116.353 -99.200 -91.000 PHE 127 1.000 82.533 -6.930 116.650 -99.200 -91.000 TYR 128 0.840 87.003 -11.949 107.992 -99.200 -91.000 TYR 129 0.840 90.747 -6.868 111.293 -99.200 -91.000 HIS 135 0.900 95.442 5.917 97.510 -99.200 -91.000 TYR 138 0.840 84.822 7.413 99.284 -99.200 -91.000 TYR 167 0.840 76.719 -7.953 105.100 -99.200 -91.000 PHE 168 1.000 81.440 -3.271 104.578 -99.200 -91.000 TRP 191 1.040 81.619 -28.603 94.122 -99.200 -91.000 TRP6 191 1.020 83.919 -28.406 93.666 -99.200 -91.000 TYR 198 0.840 87.140 -16.585 98.277 -99.200 -91.000 PHE 199 1.000 86.042 -15.960 109.263 -99.200 -91.000 TYR 200 0.840 86.087 -21.189 102.894 -99.200 -91.000 PHE 201 1.000 80.792 -17.149 108.679 -99.200 -91.000 PHE 210 1.000 89.286 -31.583 101.101 -99.200 -91.000 HIS 211 0.900 90.143 -21.286 98.945 -99.200 -91.000 HIS 221 0.900 93.833 -30.485 98.595 -99.200 -91.000 HIS 225 0.900 90.058 -28.589 109.619 -99.200 -91.000 TRP 235 1.040 100.125 -15.781 91.579 -99.200 -91.000 TRP6 235 1.020 99.871 -17.919 92.562 -99.200 -91.000 HIS 238 0.900 89.814 -16.339 93.355 -99.200 -91.000 TYR 246 0.840 81.388 -23.791 101.897 -99.200 -91.000 PHE 248 1.000 82.210 -18.099 100.259 -99.200 -91.000 TRP 250 1.040 82.137 -12.321 98.960 -99.200 -91.000 TRP6 250 1.020 82.146 -10.129 98.063 -99.200 -91.000 PHE 259 1.000 81.473 -11.018 94.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8mE1 SER 5002 HA -0.01 -0.03 0.12 -0.75 4.49 3.81 1x8mE1 SER 5002 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1x8mE1 SER 5002 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.86 1x8mE1 LEU 5003 H -0.01 0.26 0.09 -0.55 8.37 8.16 1x8mE1 LEU 5003 HA 0.02 0.13 0.87 -0.75 4.35 4.61 1x8mE1 LEU 5003 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.58 1x8mE1 LEU 5003 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 1x8mE1 LEU 5003 HG 0.02 0.04 -0.38 -0.04 1.64 1.28 1x8mE1 LEU 5003 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1x8mE1 LEU 5003 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.61 1x8mE1 ASP 5004 H 0.03 0.27 0.18 -0.55 8.40 8.33 1x8mE1 ASP 5004 HA 0.02 0.03 0.49 -0.75 4.63 4.41 1x8mE1 ASP 5004 HB2 0.02 -0.01 0.20 -0.04 2.71 2.87 1x8mE1 ASP 5004 HB3 0.03 0.09 0.40 -0.04 2.70 3.18 1x8mE1 VAL 5005 H 0.03 0.20 0.35 -0.55 8.24 8.26 1x8mE1 VAL 5005 HA 0.10 0.24 1.07 -0.75 4.13 4.79 1x8mE1 VAL 5005 HB 0.05 -0.05 0.14 -0.04 2.12 2.22 1x8mE1 VAL 5005 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.88 1x8mE1 VAL 5005 HG23 -0.08 0.08 -0.08 -0.04 0.95 0.83 1x8mE1 ARG 5006 H 0.12 0.89 0.43 -0.55 8.46 9.35 1x8mE1 ARG 5006 HA 0.04 0.14 0.99 -0.75 4.34 4.76 1x8mE1 ARG 5006 HB2 0.03 -0.16 0.17 -0.04 1.90 1.90 1x8mE1 ARG 5006 HB3 -0.03 0.16 0.14 -0.04 1.80 2.03 1x8mE1 ARG 5006 HG2 0.03 -0.08 -0.25 -0.04 1.67 1.32 1x8mE1 ARG 5006 HG3 -0.00 0.04 -0.09 -0.04 1.67 1.58 1x8mE1 ARG 5006 HD2 -0.04 0.19 0.12 -0.04 3.22 3.45 1x8mE1 ARG 5006 HD3 0.01 0.06 -0.15 -0.04 3.22 3.10 1x8mE1 GLN 5007 H 0.08 0.16 0.14 -0.55 8.47 8.31 1x8mE1 GLN 5007 HA 0.30 0.04 0.61 -0.75 4.36 4.55 1x8mE1 GLN 5007 HB2 0.08 0.01 -0.04 -0.04 2.15 2.16 1x8mE1 GLN 5007 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1x8mE1 GLN 5007 HG2 0.11 0.02 -0.02 -0.04 2.40 2.46 1x8mE1 GLN 5007 HG3 0.08 0.04 0.05 -0.04 2.39 2.52 1x8mE1 GLN 5007 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1x8mE1 GLN 5007 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 1x8mE1 SER 5008 H 0.13 0.13 0.15 -0.55 8.46 8.32 1x8mE1 SER 5008 HA 0.15 0.14 0.63 -0.75 4.49 4.65 1x8mE1 SER 5008 HB2 0.18 0.01 -0.04 -0.04 3.95 4.07 1x8mE1 SER 5008 HB3 0.16 -0.02 -0.12 -0.04 3.93 3.91 1x8mE1 ILE 5009 H 0.28 0.20 0.14 -0.55 8.25 8.32 1x8mE1 ILE 5009 HA 0.26 0.22 1.12 -0.75 4.18 5.02 1x8mE1 ILE 5009 HB 0.23 -0.05 0.03 -0.04 1.89 2.05 1x8mE1 ILE 5009 HG12 0.41 0.01 0.05 -0.04 1.49 1.91 1x8mE1 ILE 5009 HG13 0.47 0.01 -0.27 -0.04 1.21 1.38 1x8mE1 ILE 5009 HG23 0.03 0.05 -0.21 -0.04 0.93 0.76 1x8mE1 ILE 5009 HD13 0.10 0.01 -0.09 -0.04 0.88 0.85 1x8mE1 HIS 5010 H 0.33 0.15 0.15 -0.55 8.41 8.50 1x8mE1 HIS 5010 HA 0.02 0.11 0.47 -0.75 4.63 4.47 1x8mE1 HIS 5010 HB2 0.05 0.13 0.15 -0.04 3.26 3.55 1x8mE1 HIS 5010 HB3 0.07 -0.07 0.13 -0.04 3.20 3.28 1x8mE1 HIS 5010 HD2 -0.00 0.08 0.04 -0.04 6.97 7.04 1x8mE1 HIS 5010 HE1 -0.11 0.08 0.05 -0.04 7.75 7.73 1x8mE1 SER 5011 H -0.88 0.20 0.19 -0.55 8.46 7.43 1x8mE1 SER 5011 HA -1.50 0.14 0.43 -0.75 4.49 2.81 1x8mE1 SER 5011 HB2 -0.79 0.04 0.06 -0.04 3.95 3.22 1x8mE1 SER 5011 HB3 -1.85 0.07 0.13 -0.04 3.93 2.24 1x8mE1 ALA 5012 H 0.53 0.08 -0.12 -0.55 8.40 8.35 1x8mE1 ALA 5012 HA -0.04 0.14 0.45 -0.75 4.34 4.14 1x8mE1 ALA 5012 HB3 -0.10 0.02 0.05 -0.04 1.41 1.33 1x8mE1 HIS 5013 H 0.17 0.07 -0.46 -0.55 8.41 7.65 1x8mE1 HIS 5013 HA -0.01 0.12 0.50 -0.75 4.63 4.48 1x8mE1 HIS 5013 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 1x8mE1 HIS 5013 HB3 0.09 0.10 0.11 -0.04 3.20 3.46 1x8mE1 HIS 5013 HD2 0.08 -0.07 0.01 -0.04 6.97 6.94 1x8mE1 HIS 5013 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1x8mE1 ALA 5014 H 0.03 0.41 -0.10 -0.55 8.40 8.18 1x8mE1 ALA 5014 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1x8mE1 ALA 5014 HB3 0.29 0.02 0.04 -0.04 1.41 1.72 1x8mE1 LYS 5015 H -0.03 0.35 -0.28 -0.55 8.42 7.90 1x8mE1 LYS 5015 HA 0.02 0.07 0.36 -0.75 4.32 4.02 1x8mE1 LYS 5015 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1x8mE1 LYS 5015 HB3 -0.01 0.14 0.08 -0.04 1.79 1.96 1x8mE1 LYS 5015 HG2 0.00 0.03 -0.21 -0.04 1.46 1.23 1x8mE1 LYS 5015 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 1x8mE1 LYS 5015 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 1x8mE1 LYS 5015 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1x8mE1 LYS 5015 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x8mE1 LYS 5015 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x8mE1 THR 5016 H 0.05 0.21 -0.53 -0.55 8.28 7.46 1x8mE1 THR 5016 HA 0.03 0.12 0.54 -0.75 4.39 4.32 1x8mE1 THR 5016 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 1x8mE1 THR 5016 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 1x8mE1 LEU 5017 H 0.04 0.48 -0.36 -0.55 8.37 7.98 1x8mE1 LEU 5017 HA 0.04 -0.05 0.53 -0.75 4.35 4.12 1x8mE1 LEU 5017 HB2 0.09 0.20 0.11 -0.04 1.64 2.01 1x8mE1 LEU 5017 HB3 0.06 -0.13 -0.09 -0.04 1.64 1.44 1x8mE1 LEU 5017 HG -0.10 0.15 0.04 -0.04 1.64 1.69 1x8mE1 LEU 5017 HD13 0.03 0.00 -0.13 -0.04 0.93 0.78 1x8mE1 LEU 5017 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.74 1x8mE1 ASP 5018 H 0.04 0.00 0.20 -0.55 8.40 8.09 1x8mE1 ASP 5018 HA 0.02 0.27 0.64 -0.75 4.63 4.80 1x8mE1 ASP 5018 HB2 0.02 -0.05 0.22 -0.04 2.71 2.86 1x8mE1 ASP 5018 HB3 0.02 0.14 0.14 -0.04 2.70 2.97 1x8mE1 THR 5019 H 0.02 0.17 0.17 -0.55 8.28 8.10 1x8mE1 THR 5019 HA 0.02 0.18 0.39 -0.75 4.39 4.22 1x8mE1 THR 5019 HB 0.03 -0.08 0.20 -0.04 4.32 4.42 1x8mE1 THR 5019 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1x8mE1 GLN 5020 H 0.03 0.10 -0.01 -0.55 8.47 8.04 1x8mE1 GLN 5020 HA 0.03 0.11 0.43 -0.75 4.36 4.17 1x8mE1 GLN 5020 HB2 0.02 0.00 0.13 -0.04 2.15 2.26 1x8mE1 GLN 5020 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1x8mE1 GLN 5020 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1x8mE1 GLN 5020 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 1x8mE1 GLN 5020 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1x8mE1 GLN 5020 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1x8mE1 GLY 5021 H 0.03 -0.01 -0.44 -0.55 8.43 7.47 1x8mE1 GLY 5021 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1x8mE1 GLY 5021 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 1x8mE1 LEU 5022 H 0.08 0.63 -0.13 -0.55 8.37 8.41 1x8mE1 LEU 5022 HA 0.30 0.01 0.41 -0.75 4.35 4.32 1x8mE1 LEU 5022 HB2 0.09 0.11 0.12 -0.04 1.64 1.92 1x8mE1 LEU 5022 HB3 0.18 -0.03 -0.05 -0.04 1.64 1.69 1x8mE1 LEU 5022 HG 0.11 0.04 -0.12 -0.04 1.64 1.62 1x8mE1 LEU 5022 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1x8mE1 LEU 5022 HD23 0.22 0.00 -0.03 -0.04 0.89 1.04 1x8mE1 ARG 5023 H 0.07 0.42 -0.19 -0.55 8.46 8.21 1x8mE1 ARG 5023 HA 0.09 0.01 0.45 -0.75 4.34 4.14 1x8mE1 ARG 5023 HB2 0.04 0.08 0.19 -0.04 1.90 2.17 1x8mE1 ARG 5023 HB3 0.04 -0.02 0.03 -0.04 1.80 1.80 1x8mE1 ARG 5023 HG2 0.05 -0.03 0.05 -0.04 1.67 1.71 1x8mE1 ARG 5023 HG3 0.05 0.23 0.07 -0.04 1.67 1.98 1x8mE1 ARG 5023 HD2 0.04 -0.08 -0.04 -0.04 3.22 3.10 1x8mE1 ARG 5023 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1x8mE1 ASN 5024 H 0.02 0.54 -0.06 -0.55 8.53 8.48 1x8mE1 ASN 5024 HA -0.00 0.02 0.39 -0.75 4.76 4.42 1x8mE1 ASN 5024 HB2 -0.01 0.08 0.16 -0.04 2.88 3.06 1x8mE1 ASN 5024 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 1x8mE1 ASN 5024 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1x8mE1 ASN 5024 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1x8mE1 GLU 5025 H -0.09 0.27 -0.32 -0.55 8.60 7.92 1x8mE1 GLU 5025 HA -0.21 0.12 0.78 -0.75 4.29 4.22 1x8mE1 GLU 5025 HB2 -0.80 0.05 0.16 -0.04 2.09 1.45 1x8mE1 GLU 5025 HB3 -0.94 -0.05 0.02 -0.04 1.99 0.98 1x8mE1 GLU 5025 HG2 -0.15 0.11 0.03 -0.04 2.34 2.28 1x8mE1 GLU 5025 HG3 -0.26 -0.09 -0.02 -0.04 2.34 1.94 1x8mE1 PHE 5026 H 0.01 0.48 0.13 -0.55 8.34 8.41 1x8mE1 PHE 5026 HA -0.00 0.18 1.02 -0.75 4.62 5.06 1x8mE1 PHE 5026 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 1x8mE1 PHE 5026 HB3 -0.03 0.09 0.22 -0.04 3.06 3.29 1x8mE1 PHE 5026 HD2 -0.00 0.18 0.10 -0.04 7.28 7.52 1x8mE1 PHE 5026 HE2 0.05 -0.06 0.01 -0.04 7.38 7.34 1x8mE1 PHE 5026 HZ 0.25 -0.09 -0.02 -0.04 7.32 7.42 1x8mE1 LEU 5027 H 0.09 0.44 0.15 -0.55 8.37 8.50 1x8mE1 LEU 5027 HA 0.05 0.22 0.85 -0.75 4.35 4.71 1x8mE1 LEU 5027 HB2 0.07 -0.09 0.22 -0.04 1.64 1.79 1x8mE1 LEU 5027 HB3 0.04 -0.02 0.03 -0.04 1.64 1.64 1x8mE1 LEU 5027 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 1x8mE1 LEU 5027 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 1x8mE1 LEU 5027 HD23 0.03 0.04 -0.10 -0.04 0.89 0.81 1x8mE1 VAL 5028 H 0.03 0.68 0.24 -0.55 8.24 8.64 1x8mE1 VAL 5028 HA 0.01 0.14 0.73 -0.75 4.13 4.26 1x8mE1 VAL 5028 HB 0.04 -0.11 0.14 -0.04 2.12 2.15 1x8mE1 VAL 5028 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.63 1x8mE1 VAL 5028 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 1x8mE1 GLU 5029 H 0.02 0.22 -0.09 -0.55 8.60 8.21 1x8mE1 GLU 5029 HA 0.03 0.07 0.41 -0.75 4.29 4.04 1x8mE1 GLU 5029 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 1x8mE1 GLU 5029 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1x8mE1 GLU 5029 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 1x8mE1 GLU 5029 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 1x8mE1 LYS 5030 H 0.01 0.11 -0.08 -0.55 8.42 7.90 1x8mE1 LYS 5030 HA 0.02 0.25 1.00 -0.75 4.32 4.84 1x8mE1 LYS 5030 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1x8mE1 LYS 5030 HB3 0.02 0.02 -0.12 -0.04 1.79 1.68 1x8mE1 LYS 5030 HG2 0.02 0.08 -0.09 -0.04 1.46 1.44 1x8mE1 LYS 5030 HG3 0.01 -0.10 -0.25 -0.04 1.46 1.08 1x8mE1 LYS 5030 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1x8mE1 LYS 5030 HD3 0.02 0.01 -0.05 -0.04 1.68 1.61 1x8mE1 LYS 5030 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1x8mE1 LYS 5030 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1x8mE1 VAL 5031 H -0.03 0.32 0.12 -0.55 8.24 8.10 1x8mE1 VAL 5031 HA -0.15 0.11 0.67 -0.75 4.13 4.01 1x8mE1 VAL 5031 HB -0.41 0.08 -0.02 -0.04 2.12 1.72 1x8mE1 VAL 5031 HG13 -0.89 -0.05 -0.28 -0.04 0.97 -0.29 1x8mE1 VAL 5031 HG23 0.04 0.04 -0.25 -0.04 0.95 0.73 1x8mE1 PHE 5032 H 0.02 0.17 0.03 -0.55 8.34 8.01 1x8mE1 PHE 5032 HA 0.03 0.15 0.85 -0.75 4.62 4.90 1x8mE1 PHE 5032 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 1x8mE1 PHE 5032 HB3 0.04 0.01 -0.13 -0.04 3.06 2.93 1x8mE1 PHE 5032 HD2 0.08 0.03 -0.16 -0.04 7.28 7.19 1x8mE1 PHE 5032 HE2 0.09 0.14 -0.19 -0.04 7.38 7.38 1x8mE1 PHE 5032 HZ -0.16 0.06 -0.41 -0.04 7.32 6.78 1x8mE1 VAL 5033 H 0.17 0.28 -0.08 -0.55 8.24 8.07 1x8mE1 VAL 5033 HA 0.08 0.14 0.80 -0.75 4.13 4.40 1x8mE1 VAL 5033 HB 0.03 -0.01 -0.12 -0.04 2.12 1.98 1x8mE1 VAL 5033 HG13 0.01 0.04 -0.13 -0.04 0.97 0.86 1x8mE1 VAL 5033 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 1x8mE1 ALA 5034 H 0.05 0.13 0.06 -0.55 8.40 8.09 1x8mE1 ALA 5034 HA 0.04 0.19 0.44 -0.75 4.34 4.26 1x8mE1 ALA 5034 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1x8mE1 ASP 5035 H 0.04 0.33 0.35 -0.55 8.40 8.57 1x8mE1 ASP 5035 HA 0.05 -0.09 0.31 -0.75 4.63 4.15 1x8mE1 ASP 5035 HB2 0.02 0.21 -0.05 -0.04 2.71 2.85 1x8mE1 ASP 5035 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 1x8mE1 GLU 5036 H 0.05 0.37 -0.23 -0.55 8.60 8.25 1x8mE1 GLU 5036 HA -0.00 0.10 0.71 -0.75 4.29 4.34 1x8mE1 GLU 5036 HB2 -0.02 0.01 -0.16 -0.04 2.09 1.88 1x8mE1 GLU 5036 HB3 -0.15 -0.04 0.13 -0.04 1.99 1.90 1x8mE1 GLU 5036 HG2 -0.04 0.07 -0.09 -0.04 2.34 2.23 1x8mE1 GLU 5036 HG3 -0.01 0.30 -0.37 -0.04 2.34 2.22 1x8mE1 TYR 5037 H -0.32 0.24 0.19 -0.55 8.29 7.85 1x8mE1 TYR 5037 HA 0.04 0.31 1.09 -0.75 4.56 5.26 1x8mE1 TYR 5037 HB2 -0.03 0.10 0.03 -0.04 3.06 3.11 1x8mE1 TYR 5037 HB3 -0.02 -0.10 -0.12 -0.04 2.98 2.69 1x8mE1 TYR 5037 HD2 -0.01 0.09 -0.36 -0.04 7.15 6.82 1x8mE1 TYR 5037 HE2 -0.06 -0.00 -0.07 -0.04 6.85 6.68 1x8mE1 THR 5038 H 0.21 0.64 0.42 -0.55 8.28 8.99 1x8mE1 THR 5038 HA 0.03 0.14 0.85 -0.75 4.39 4.65 1x8mE1 THR 5038 HB 0.01 -0.19 0.36 -0.04 4.32 4.46 1x8mE1 THR 5038 HG23 -0.04 0.01 0.01 -0.04 1.22 1.17 1x8mE1 MET 5039 H 0.07 0.21 0.16 -0.55 8.47 8.35 1x8mE1 MET 5039 HA 0.12 0.25 0.68 -0.75 4.52 4.81 1x8mE1 MET 5039 HB2 0.30 0.06 -0.34 -0.04 2.15 2.13 1x8mE1 MET 5039 HB3 0.22 -0.04 -0.01 -0.04 2.03 2.16 1x8mE1 MET 5039 HG2 0.11 -0.03 -0.23 -0.04 2.63 2.43 1x8mE1 MET 5039 HG3 0.14 0.05 -0.18 -0.04 2.56 2.54 1x8mE1 MET 5039 HE3 0.03 0.01 -0.18 -0.04 2.10 1.92 1x8mE1 VAL 5040 H -0.00 0.72 0.36 -0.55 8.24 8.77 1x8mE1 VAL 5040 HA 0.05 0.30 1.04 -0.75 4.13 4.77 1x8mE1 VAL 5040 HB -0.03 -0.08 0.10 -0.04 2.12 2.07 1x8mE1 VAL 5040 HG13 0.01 0.01 -0.20 -0.04 0.97 0.76 1x8mE1 VAL 5040 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.75 1x8mE1 TYR 5041 H 0.14 0.89 0.35 -0.55 8.29 9.11 1x8mE1 TYR 5041 HA -0.02 0.16 0.91 -0.75 4.56 4.86 1x8mE1 TYR 5041 HB2 -0.02 -0.02 -0.11 -0.04 3.06 2.86 1x8mE1 TYR 5041 HB3 -0.06 -0.02 0.08 -0.04 2.98 2.94 1x8mE1 TYR 5041 HD2 -0.17 -0.07 -0.33 -0.04 7.15 6.53 1x8mE1 TYR 5041 HE2 -0.42 -0.04 -0.15 -0.04 6.85 6.20 1x8mE1 SER 5042 H -0.28 0.74 0.23 -0.55 8.46 8.61 1x8mE1 SER 5042 HA 0.02 0.28 1.07 -0.75 4.49 5.10 1x8mE1 SER 5042 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.92 1x8mE1 SER 5042 HB3 -0.09 0.16 0.16 -0.04 3.93 4.12 1x8mE1 HIS 5043 H 0.16 0.74 0.28 -0.55 8.41 9.05 1x8mE1 HIS 5043 HA 0.12 0.09 0.39 -0.75 4.63 4.47 1x8mE1 HIS 5043 HB2 0.10 -0.06 0.22 -0.04 3.26 3.49 1x8mE1 HIS 5043 HB3 0.11 -0.05 0.16 -0.04 3.20 3.37 1x8mE1 HIS 5043 HD2 0.12 0.03 -0.16 -0.04 6.97 6.91 1x8mE1 HIS 5043 HE1 0.07 0.03 -0.02 -0.04 7.75 7.79 1x8mE1 ILE 5044 H 0.05 0.13 -0.67 -0.55 8.25 7.22 1x8mE1 ILE 5044 HA 0.08 0.06 0.65 -0.75 4.18 4.23 1x8mE1 ILE 5044 HB 0.02 0.07 0.09 -0.04 1.89 2.03 1x8mE1 ILE 5044 HG12 0.11 -0.05 -0.01 -0.04 1.49 1.50 1x8mE1 ILE 5044 HG13 0.09 -0.01 -0.08 -0.04 1.21 1.17 1x8mE1 ILE 5044 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1x8mE1 ILE 5044 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.90 1x8mE1 ASP 5045 H 0.05 0.24 0.18 -0.55 8.40 8.33 1x8mE1 ASP 5045 HA 0.03 0.02 0.31 -0.75 4.63 4.23 1x8mE1 ASP 5045 HB2 -0.00 0.23 -0.03 -0.04 2.71 2.87 1x8mE1 ASP 5045 HB3 0.00 -0.02 0.14 -0.04 2.70 2.79 1x8mE1 ARG 5046 H -0.04 0.03 -0.70 -0.55 8.46 7.19 1x8mE1 ARG 5046 HA -0.45 0.20 0.21 -0.75 4.34 3.54 1x8mE1 ARG 5046 HB2 -0.04 0.04 -0.30 -0.04 1.90 1.56 1x8mE1 ARG 5046 HB3 -0.14 -0.00 0.14 -0.04 1.80 1.75 1x8mE1 ARG 5046 HG2 0.15 0.01 -0.03 -0.04 1.67 1.77 1x8mE1 ARG 5046 HG3 0.07 -0.05 -0.04 -0.04 1.67 1.61 1x8mE1 ARG 5046 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.17 1x8mE1 ARG 5046 HD3 0.10 0.03 -0.03 -0.04 3.22 3.28 1x8mE1 ILE 5047 H -0.16 0.20 -0.27 -0.55 8.25 7.47 1x8mE1 ILE 5047 HA -0.12 0.24 0.79 -0.75 4.18 4.34 1x8mE1 ILE 5047 HB -0.08 -0.05 0.01 -0.04 1.89 1.73 1x8mE1 ILE 5047 HG12 -0.05 0.10 -0.10 -0.04 1.49 1.40 1x8mE1 ILE 5047 HG13 -0.02 -0.07 -0.14 -0.04 1.21 0.95 1x8mE1 ILE 5047 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 1x8mE1 ILE 5047 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 1x8mE1 ILE 5048 H -0.07 0.54 0.42 -0.55 8.25 8.59 1x8mE1 ILE 5048 HA -0.09 0.30 1.19 -0.75 4.18 4.83 1x8mE1 ILE 5048 HB 0.11 -0.00 -0.05 -0.04 1.89 1.90 1x8mE1 ILE 5048 HG12 0.40 -0.06 -0.16 -0.04 1.49 1.64 1x8mE1 ILE 5048 HG13 0.29 -0.11 -0.25 -0.04 1.21 1.10 1x8mE1 ILE 5048 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1x8mE1 ILE 5048 HD13 0.22 0.02 -0.22 -0.04 0.88 0.86 1x8mE1 VAL 5049 H -0.08 0.74 0.40 -0.55 8.24 8.75 1x8mE1 VAL 5049 HA -0.48 0.27 1.08 -0.75 4.13 4.25 1x8mE1 VAL 5049 HB -0.11 -0.03 0.00 -0.04 2.12 1.94 1x8mE1 VAL 5049 HG13 -0.19 0.01 -0.09 -0.04 0.97 0.67 1x8mE1 VAL 5049 HG23 -0.09 0.00 -0.27 -0.04 0.95 0.55 1x8mE1 GLY 5050 H -1.09 0.54 0.31 -0.55 8.43 7.64 1x8mE1 GLY 5050 HA2 -0.27 -0.01 0.26 -0.51 4.01 3.48 1x8mE1 GLY 5050 HA3 -0.28 0.33 0.33 -0.51 4.01 3.88 1x8mE1 GLY 5051 H -0.03 0.17 0.35 -0.55 8.43 8.37 1x8mE1 GLY 5051 HA2 0.08 0.31 1.07 -0.51 4.01 4.95 1x8mE1 GLY 5051 HA3 -0.19 0.05 0.29 -0.51 4.01 3.65 1x8mE1 ILE 5052 H 0.42 0.54 0.25 -0.55 8.25 8.91 1x8mE1 ILE 5052 HA 0.16 0.28 0.97 -0.75 4.18 4.84 1x8mE1 ILE 5052 HB -0.25 -0.07 0.09 -0.04 1.89 1.62 1x8mE1 ILE 5052 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.41 1x8mE1 ILE 5052 HG13 0.02 -0.05 -0.79 -0.04 1.21 0.35 1x8mE1 ILE 5052 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1x8mE1 ILE 5052 HD13 -1.04 -0.01 -0.21 -0.04 0.88 -0.42 1x8mE1 MET 5053 H 0.12 0.37 0.05 -0.55 8.47 8.47 1x8mE1 MET 5053 HA -0.07 0.42 0.98 -0.75 4.52 5.09 1x8mE1 MET 5053 HB2 -0.24 -0.06 -0.15 -0.04 2.15 1.66 1x8mE1 MET 5053 HB3 0.04 -0.06 -0.08 -0.04 2.03 1.88 1x8mE1 MET 5053 HG2 -0.06 -0.04 -0.22 -0.04 2.63 2.26 1x8mE1 MET 5053 HG3 -0.24 0.16 -0.13 -0.04 2.56 2.30 1x8mE1 MET 5053 HE3 -0.06 0.02 -0.12 -0.04 2.10 1.91 1x8mE1 PRO 5054 HA 0.07 -0.11 0.55 -0.51 4.44 4.44 1x8mE1 PRO 5054 HB2 0.11 0.22 0.06 -0.04 2.28 2.63 1x8mE1 PRO 5054 HB3 0.14 0.01 -0.09 -0.04 2.02 2.04 1x8mE1 PRO 5054 HG2 0.16 -0.06 0.05 -0.04 2.03 2.14 1x8mE1 PRO 5054 HG3 0.31 -0.00 -0.32 -0.04 2.03 1.98 1x8mE1 PRO 5054 HD2 0.15 0.27 0.07 -0.04 3.68 4.13 1x8mE1 PRO 5054 HD3 0.25 0.10 -0.30 -0.04 3.65 3.65 1x8mE1 ILE 5055 H 0.04 -0.07 0.26 -0.55 8.25 7.92 1x8mE1 ILE 5055 HA 0.02 0.26 1.10 -0.75 4.18 4.80 1x8mE1 ILE 5055 HB 0.02 -0.13 0.23 -0.04 1.89 1.96 1x8mE1 ILE 5055 HG12 -0.00 0.11 -0.09 -0.04 1.49 1.46 1x8mE1 ILE 5055 HG13 0.01 0.01 -0.31 -0.04 1.21 0.87 1x8mE1 ILE 5055 HG23 0.01 0.04 -0.04 -0.04 0.93 0.89 1x8mE1 ILE 5055 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1x8mE1 THR 5056 H 0.02 0.06 0.23 -0.55 8.28 8.05 1x8mE1 THR 5056 HA 0.02 0.19 0.78 -0.75 4.39 4.62 1x8mE1 THR 5056 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1x8mE1 THR 5056 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1x8mE1 LYS 5057 H 0.03 -0.16 0.01 -0.55 8.42 7.76 1x8mE1 LYS 5057 HA 0.03 0.21 0.80 -0.75 4.32 4.60 1x8mE1 LYS 5057 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.80 1x8mE1 LYS 5057 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 1x8mE1 LYS 5057 HG2 0.04 0.25 0.29 -0.04 1.46 2.00 1x8mE1 LYS 5057 HG3 0.03 -0.01 0.16 -0.04 1.46 1.59 1x8mE1 LYS 5057 HD2 0.03 0.13 0.11 -0.04 1.69 1.92 1x8mE1 LYS 5057 HD3 0.02 -0.02 0.09 -0.04 1.68 1.73 1x8mE1 LYS 5057 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1x8mE1 LYS 5057 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1x8mE1 THR 5058 H 0.04 0.23 0.22 -0.55 8.28 8.23 1x8mE1 THR 5058 HA 0.08 0.19 0.86 -0.75 4.39 4.76 1x8mE1 THR 5058 HB 0.03 -0.04 -0.00 -0.04 4.32 4.27 1x8mE1 THR 5058 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 1x8mE1 VAL 5059 H 0.13 0.77 0.31 -0.55 8.24 8.90 1x8mE1 VAL 5059 HA 0.11 0.20 0.99 -0.75 4.13 4.68 1x8mE1 VAL 5059 HB 0.21 -0.04 -0.02 -0.04 2.12 2.22 1x8mE1 VAL 5059 HG13 0.21 0.04 -0.29 -0.04 0.97 0.89 1x8mE1 VAL 5059 HG23 0.11 0.04 -0.43 -0.04 0.95 0.63 1x8mE1 SER 5060 H 0.11 0.25 0.16 -0.55 8.46 8.43 1x8mE1 SER 5060 HA 0.05 0.36 1.22 -0.75 4.49 5.36 1x8mE1 SER 5060 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 1x8mE1 SER 5060 HB3 -0.02 -0.02 -0.07 -0.04 3.93 3.78 1x8mE1 VAL 5061 H -0.03 0.63 0.33 -0.55 8.24 8.62 1x8mE1 VAL 5061 HA -0.20 0.09 0.80 -0.75 4.13 4.07 1x8mE1 VAL 5061 HB -0.36 0.09 -0.18 -0.04 2.12 1.63 1x8mE1 VAL 5061 HG13 0.11 0.03 -0.03 -0.04 0.97 1.04 1x8mE1 VAL 5061 HG23 -0.76 0.00 -0.07 -0.04 0.95 0.08 1x8mE1 GLY 5062 H -0.08 0.03 0.03 -0.55 8.43 7.86 1x8mE1 GLY 5062 HA2 0.11 0.15 0.49 -0.51 4.01 4.25 1x8mE1 GLY 5062 HA3 0.02 0.09 0.61 -0.51 4.01 4.22 1x8mE1 GLY 5063 H 0.03 0.19 0.19 -0.55 8.43 8.29 1x8mE1 GLY 5063 HA2 0.11 0.36 0.70 -0.51 4.01 4.67 1x8mE1 GLY 5063 HA3 0.04 0.10 0.43 -0.51 4.01 4.08 1x8mE1 GLU 5064 H 0.01 0.09 0.05 -0.55 8.60 8.20 1x8mE1 GLU 5064 HA 0.01 0.15 0.41 -0.75 4.29 4.11 1x8mE1 GLU 5064 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 1x8mE1 GLU 5064 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 1x8mE1 GLU 5064 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1x8mE1 GLU 5064 HG3 0.01 -0.08 0.08 -0.04 2.34 2.30 1x8mE1 VAL 5065 H -0.05 -0.12 -0.39 -0.55 8.24 7.14 1x8mE1 VAL 5065 HA -0.07 0.17 0.46 -0.75 4.13 3.94 1x8mE1 VAL 5065 HB -0.26 -0.13 0.06 -0.04 2.12 1.74 1x8mE1 VAL 5065 HG13 -0.66 0.04 -0.20 -0.04 0.97 0.11 1x8mE1 VAL 5065 HG23 -0.38 0.02 0.01 -0.04 0.95 0.56 1x8mE1 GLY 5066 H 0.01 0.26 -0.17 -0.55 8.43 7.99 1x8mE1 GLY 5066 HA2 0.06 0.03 0.06 -0.51 4.01 3.65 1x8mE1 GLY 5066 HA3 0.05 0.04 -0.10 -0.51 4.01 3.48 1x8mE1 LYS 5067 H 0.01 0.28 -0.44 -0.55 8.42 7.71 1x8mE1 LYS 5067 HA 0.01 0.07 0.38 -0.75 4.32 4.01 1x8mE1 LYS 5067 HB2 0.00 0.16 0.11 -0.04 1.87 2.10 1x8mE1 LYS 5067 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1x8mE1 LYS 5067 HG2 0.01 -0.02 0.01 -0.04 1.46 1.43 1x8mE1 LYS 5067 HG3 0.02 0.22 0.06 -0.04 1.46 1.72 1x8mE1 LYS 5067 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 1x8mE1 LYS 5067 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x8mE1 LYS 5067 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1x8mE1 LYS 5067 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.77 1x8mE1 GLN 5068 H -0.01 0.28 -0.21 -0.55 8.47 7.99 1x8mE1 GLN 5068 HA -0.02 0.01 0.32 -0.75 4.36 3.93 1x8mE1 GLN 5068 HB2 -0.02 0.15 0.06 -0.04 2.15 2.30 1x8mE1 GLN 5068 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1x8mE1 GLN 5068 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1x8mE1 GLN 5068 HG3 -0.00 0.10 0.13 -0.04 2.39 2.58 1x8mE1 GLN 5068 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 1x8mE1 GLN 5068 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.63 1x8mE1 LEU 5069 H 0.00 0.24 -0.59 -0.55 8.37 7.47 1x8mE1 LEU 5069 HA -0.03 0.13 0.67 -0.75 4.35 4.37 1x8mE1 LEU 5069 HB2 0.06 0.00 -0.06 -0.04 1.64 1.60 1x8mE1 LEU 5069 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1x8mE1 LEU 5069 HG 0.04 0.03 -0.19 -0.04 1.64 1.47 1x8mE1 LEU 5069 HD13 0.27 -0.03 -0.16 -0.04 0.93 0.98 1x8mE1 LEU 5069 HD23 0.13 0.02 -0.16 -0.04 0.89 0.84 1x8mE1 GLY 5070 H -0.01 0.49 -0.27 -0.55 8.43 8.10 1x8mE1 GLY 5070 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 1x8mE1 GLY 5070 HA3 -0.01 0.03 0.50 -0.51 4.01 4.02 1x8mE1 VAL 5071 H -0.01 0.72 -0.00 -0.55 8.24 8.40 1x8mE1 VAL 5071 HA -0.04 0.14 0.68 -0.75 4.13 4.16 1x8mE1 VAL 5071 HB -0.17 -0.17 0.04 -0.04 2.12 1.78 1x8mE1 VAL 5071 HG13 -0.05 0.04 -0.27 -0.04 0.97 0.65 1x8mE1 VAL 5071 HG23 -0.04 -0.02 -0.29 -0.04 0.95 0.56 1x8mE1 SER 5072 H -0.09 0.15 0.08 -0.55 8.46 8.05 1x8mE1 SER 5072 HA 0.05 0.08 0.37 -0.75 4.49 4.24 1x8mE1 SER 5072 HB2 0.11 -0.01 0.09 -0.04 3.95 4.09 1x8mE1 SER 5072 HB3 0.23 -0.01 0.01 -0.04 3.93 4.12 1x8mE1 TYR 5073 H -0.40 0.17 -0.09 -0.55 8.29 7.42 1x8mE1 TYR 5073 HA 0.03 0.19 0.61 -0.75 4.56 4.64 1x8mE1 TYR 5073 HB2 0.02 0.07 -0.05 -0.04 3.06 3.05 1x8mE1 TYR 5073 HB3 0.00 0.03 -0.17 -0.04 2.98 2.80 1x8mE1 TYR 5073 HD2 -0.01 -0.01 -0.29 -0.04 7.15 6.80 1x8mE1 TYR 5073 HE2 -0.03 0.02 -0.31 -0.04 6.85 6.50 1x8mE1 PHE 5074 H 0.24 0.54 0.17 -0.55 8.34 8.74 1x8mE1 PHE 5074 HA -0.05 0.07 0.19 -0.75 4.62 4.07 1x8mE1 PHE 5074 HB2 -0.06 -0.09 0.04 -0.04 3.15 3.00 1x8mE1 PHE 5074 HB3 -0.03 -0.04 -0.03 -0.04 3.06 2.91 1x8mE1 PHE 5074 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.97 1x8mE1 PHE 5074 HE2 -0.19 0.04 -0.19 -0.04 7.38 6.99 1x8mE1 PHE 5074 HZ -0.06 0.05 -0.21 -0.04 7.32 7.06 1x8mE1 LEU 5075 H 0.11 0.16 -0.26 -0.55 8.37 7.83 1x8mE1 LEU 5075 HA -0.29 0.14 0.52 -0.75 4.35 3.97 1x8mE1 LEU 5075 HB2 -0.02 0.15 -0.00 -0.04 1.64 1.73 1x8mE1 LEU 5075 HB3 -0.19 0.23 0.03 -0.04 1.64 1.67 1x8mE1 LEU 5075 HG -0.22 -0.11 -0.18 -0.04 1.64 1.10 1x8mE1 LEU 5075 HD13 -0.22 0.02 -0.16 -0.04 0.93 0.52 1x8mE1 LEU 5075 HD23 -0.85 0.01 -0.47 -0.04 0.89 -0.46 1x8mE1 GLU 5076 H -0.36 0.69 -0.43 -0.55 8.60 7.95 1x8mE1 GLU 5076 HA -0.58 0.03 0.35 -0.75 4.29 3.34 1x8mE1 GLU 5076 HB2 -1.08 -0.09 0.12 -0.04 2.09 1.00 1x8mE1 GLU 5076 HB3 -0.36 0.05 0.03 -0.04 1.99 1.68 1x8mE1 GLU 5076 HG2 -0.24 0.07 -0.00 -0.04 2.34 2.13 1x8mE1 GLU 5076 HG3 -0.64 -0.01 0.05 -0.04 2.34 1.70 1x8mE1 ARG 5077 H -0.16 0.17 -0.20 -0.55 8.46 7.72 1x8mE1 ARG 5077 HA -0.05 0.26 0.81 -0.75 4.34 4.61 1x8mE1 ARG 5077 HB2 -0.04 0.01 0.06 -0.04 1.90 1.90 1x8mE1 ARG 5077 HB3 -0.00 0.02 0.19 -0.04 1.80 1.97 1x8mE1 ARG 5077 HG2 -0.11 -0.11 -0.61 -0.04 1.67 0.80 1x8mE1 ARG 5077 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.51 1x8mE1 ARG 5077 HD2 -0.02 0.10 0.04 -0.04 3.22 3.29 1x8mE1 ARG 5077 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1x8mE1 ARG 5078 H -0.13 0.27 -0.23 -0.55 8.46 7.82 1x8mE1 ARG 5078 HA -0.09 0.10 0.90 -0.75 4.34 4.49 1x8mE1 ARG 5078 HB2 -0.30 -0.07 -0.15 -0.04 1.90 1.34 1x8mE1 ARG 5078 HB3 -0.23 0.09 -0.09 -0.04 1.80 1.53 1x8mE1 ARG 5078 HG2 -0.06 0.03 -0.29 -0.04 1.67 1.31 1x8mE1 ARG 5078 HG3 -0.07 -0.14 -0.64 -0.04 1.67 0.78 1x8mE1 ARG 5078 HD2 -0.03 0.09 -0.14 -0.04 3.22 3.11 1x8mE1 ARG 5078 HD3 -0.12 -0.04 -0.24 -0.04 3.22 2.78 1x8mE1 GLU 5079 H -0.13 0.70 0.30 -0.55 8.60 8.92 1x8mE1 GLU 5079 HA -0.28 0.25 0.90 -0.75 4.29 4.41 1x8mE1 GLU 5079 HB2 -0.11 0.07 0.06 -0.04 2.09 2.07 1x8mE1 GLU 5079 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 1x8mE1 GLU 5079 HG2 -0.03 0.22 0.05 -0.04 2.34 2.54 1x8mE1 GLU 5079 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.25 1x8mE1 LEU 5080 H -0.46 0.69 0.33 -0.55 8.37 8.38 1x8mE1 LEU 5080 HA -0.17 0.22 1.06 -0.75 4.35 4.71 1x8mE1 LEU 5080 HB2 -0.35 -0.01 -0.13 -0.04 1.64 1.11 1x8mE1 LEU 5080 HB3 -0.28 -0.07 0.10 -0.04 1.64 1.35 1x8mE1 LEU 5080 HG -0.06 0.03 -0.34 -0.04 1.64 1.23 1x8mE1 LEU 5080 HD13 -0.11 0.03 -0.18 -0.04 0.93 0.63 1x8mE1 LEU 5080 HD23 -0.03 -0.03 -0.19 -0.04 0.89 0.61 1x8mE1 GLY 5081 H -0.03 0.79 0.38 -0.55 8.43 9.02 1x8mE1 GLY 5081 HA2 -0.23 0.17 1.02 -0.51 4.01 4.45 1x8mE1 GLY 5081 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1x8mE1 VAL 5082 H 0.22 0.68 0.32 -0.55 8.24 8.92 1x8mE1 VAL 5082 HA 0.11 0.39 1.28 -0.75 4.13 5.16 1x8mE1 VAL 5082 HB 0.15 -0.04 0.05 -0.04 2.12 2.24 1x8mE1 VAL 5082 HG13 0.24 -0.00 -0.27 -0.04 0.97 0.90 1x8mE1 VAL 5082 HG23 0.12 -0.02 -0.32 -0.04 0.95 0.69 1x8mE1 ILE 5083 H 0.08 0.74 0.34 -0.55 8.25 8.86 1x8mE1 ILE 5083 HA -0.06 0.23 0.93 -0.75 4.18 4.53 1x8mE1 ILE 5083 HB -0.12 -0.02 0.05 -0.04 1.89 1.76 1x8mE1 ILE 5083 HG12 -0.67 0.07 -0.15 -0.04 1.49 0.70 1x8mE1 ILE 5083 HG13 -0.19 -0.09 -0.55 -0.04 1.21 0.34 1x8mE1 ILE 5083 HG23 -0.38 0.01 -0.28 -0.04 0.93 0.24 1x8mE1 ILE 5083 HD13 -0.63 -0.01 -0.19 -0.04 0.88 0.00 1x8mE1 ASN 5084 H -0.01 0.70 0.20 -0.55 8.53 8.87 1x8mE1 ASN 5084 HA -0.17 0.09 0.74 -0.75 4.76 4.67 1x8mE1 ASN 5084 HB2 0.04 -0.04 -0.08 -0.04 2.88 2.76 1x8mE1 ASN 5084 HB3 -0.04 0.16 0.07 -0.04 2.79 2.93 1x8mE1 ASN 5084 HD21 -0.14 0.72 -0.31 -0.04 7.03 7.26 1x8mE1 ASN 5084 HD22 -0.03 0.08 -0.55 -0.04 7.74 7.20 1x8mE1 ILE 5085 H -0.22 0.83 0.45 -0.55 8.25 8.76 1x8mE1 ILE 5085 HA -0.28 0.12 0.78 -0.75 4.18 4.05 1x8mE1 ILE 5085 HB -0.11 0.13 0.16 -0.04 1.89 2.03 1x8mE1 ILE 5085 HG12 -1.11 -0.02 -0.07 -0.04 1.49 0.26 1x8mE1 ILE 5085 HG13 -0.92 -0.03 0.00 -0.04 1.21 0.23 1x8mE1 ILE 5085 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 1x8mE1 ILE 5085 HD13 -0.37 0.05 -0.26 -0.04 0.88 0.26 1x8mE1 GLY 5086 H -0.25 -0.22 0.12 -0.55 8.43 7.53 1x8mE1 GLY 5086 HA2 0.03 0.17 0.64 -0.51 4.01 4.35 1x8mE1 GLY 5086 HA3 -0.15 0.06 0.43 -0.51 4.01 3.83 1x8mE1 GLY 5087 H -0.07 0.86 0.06 -0.55 8.43 8.72 1x8mE1 GLY 5087 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 1x8mE1 GLY 5087 HA3 -0.03 0.44 0.35 -0.51 4.01 4.27 1x8mE1 ALA 5088 H 0.01 0.08 0.16 -0.55 8.40 8.10 1x8mE1 ALA 5088 HA 0.04 -0.00 0.49 -0.75 4.34 4.12 1x8mE1 ALA 5088 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1x8mE1 GLY 5089 H 0.09 0.52 0.29 -0.55 8.43 8.78 1x8mE1 GLY 5089 HA2 0.11 -0.11 0.79 -0.51 4.01 4.29 1x8mE1 GLY 5089 HA3 0.18 0.06 0.46 -0.51 4.01 4.20 1x8mE1 THR 5090 H 0.31 1.01 0.46 -0.55 8.28 9.51 1x8mE1 THR 5090 HA 0.14 0.16 1.10 -0.75 4.39 5.04 1x8mE1 THR 5090 HB 0.09 -0.05 -0.24 -0.04 4.32 4.07 1x8mE1 THR 5090 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.90 1x8mE1 ILE 5091 H 0.05 0.68 0.30 -0.55 8.25 8.72 1x8mE1 ILE 5091 HA -0.33 0.41 0.99 -0.75 4.18 4.49 1x8mE1 ILE 5091 HB -0.38 0.02 -0.15 -0.04 1.89 1.33 1x8mE1 ILE 5091 HG12 -0.30 -0.05 -0.36 -0.04 1.49 0.74 1x8mE1 ILE 5091 HG13 -0.95 0.01 -0.22 -0.04 1.21 0.01 1x8mE1 ILE 5091 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1x8mE1 ILE 5091 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.44 1x8mE1 THR 5092 H -0.23 0.68 0.25 -0.55 8.28 8.43 1x8mE1 THR 5092 HA -0.04 0.32 0.94 -0.75 4.39 4.86 1x8mE1 THR 5092 HB -0.11 -0.06 0.10 -0.04 4.32 4.22 1x8mE1 THR 5092 HG23 -0.08 -0.03 -0.54 -0.04 1.22 0.53 1x8mE1 VAL 5093 H 0.03 0.73 0.20 -0.55 8.24 8.66 1x8mE1 VAL 5093 HA -0.10 0.19 0.90 -0.75 4.13 4.36 1x8mE1 VAL 5093 HB 0.15 0.06 0.18 -0.04 2.12 2.47 1x8mE1 VAL 5093 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1x8mE1 VAL 5093 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.74 1x8mE1 ASP 5094 H -0.09 0.66 0.31 -0.55 8.40 8.74 1x8mE1 ASP 5094 HA -0.08 0.00 0.37 -0.75 4.63 4.17 1x8mE1 ASP 5094 HB2 -0.06 0.16 -0.04 -0.04 2.71 2.73 1x8mE1 ASP 5094 HB3 -0.07 0.05 0.25 -0.04 2.70 2.89 1x8mE1 GLY 5095 H -0.07 0.09 -0.35 -0.55 8.43 7.55 1x8mE1 GLY 5095 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 1x8mE1 GLY 5095 HA3 -0.06 0.17 0.47 -0.51 4.01 4.07 1x8mE1 GLN 5096 H -0.07 0.54 -0.65 -0.55 8.47 7.74 1x8mE1 GLN 5096 HA -0.15 0.06 0.60 -0.75 4.36 4.11 1x8mE1 GLN 5096 HB2 -0.11 0.03 0.09 -0.04 2.15 2.12 1x8mE1 GLN 5096 HB3 -0.11 0.03 0.17 -0.04 2.02 2.07 1x8mE1 GLN 5096 HG2 -0.76 0.02 -0.22 -0.04 2.40 1.40 1x8mE1 GLN 5096 HG3 -0.27 -0.01 0.03 -0.04 2.39 2.09 1x8mE1 GLN 5096 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.90 1x8mE1 GLN 5096 HE22 -0.25 0.02 -0.01 -0.04 7.69 7.41 1x8mE1 CYS 5097 H -0.17 0.18 0.19 -0.55 8.50 8.15 1x8mE1 CYS 5097 HA -0.09 0.07 0.66 -0.75 4.58 4.47 1x8mE1 CYS 5097 HB2 -0.07 0.01 -0.04 -0.04 2.97 2.83 1x8mE1 CYS 5097 HB3 -0.09 0.00 0.08 -0.04 2.97 2.92 1x8mE1 TYR 5098 H 0.08 0.42 0.19 -0.55 8.29 8.43 1x8mE1 TYR 5098 HA 0.00 0.14 0.86 -0.75 4.56 4.81 1x8mE1 TYR 5098 HB2 -0.03 0.12 0.17 -0.04 3.06 3.27 1x8mE1 TYR 5098 HB3 0.02 0.01 -0.08 -0.04 2.98 2.89 1x8mE1 TYR 5098 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 1x8mE1 TYR 5098 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 1x8mE1 GLU 5099 H 0.13 0.20 0.10 -0.55 8.60 8.48 1x8mE1 GLU 5099 HA 0.10 0.18 0.85 -0.75 4.29 4.67 1x8mE1 GLU 5099 HB2 0.07 -0.02 0.18 -0.04 2.09 2.28 1x8mE1 GLU 5099 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 1x8mE1 GLU 5099 HG2 0.04 0.02 -0.11 -0.04 2.34 2.25 1x8mE1 GLU 5099 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 1x8mE1 ILE 5100 H 0.17 0.43 0.14 -0.55 8.25 8.44 1x8mE1 ILE 5100 HA 0.13 0.13 0.93 -0.75 4.18 4.62 1x8mE1 ILE 5100 HB 0.24 0.08 -0.16 -0.04 1.89 2.01 1x8mE1 ILE 5100 HG12 0.27 -0.01 -0.23 -0.04 1.49 1.49 1x8mE1 ILE 5100 HG13 0.17 0.00 -0.22 -0.04 1.21 1.12 1x8mE1 ILE 5100 HG23 0.13 -0.02 -0.34 -0.04 0.93 0.66 1x8mE1 ILE 5100 HD13 0.44 0.07 -0.31 -0.04 0.88 1.04 1x8mE1 GLY 5101 H 0.09 0.14 0.03 -0.55 8.43 8.15 1x8mE1 GLY 5101 HA2 0.07 0.00 0.67 -0.51 4.01 4.25 1x8mE1 GLY 5101 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 1x8mE1 HIS 5102 H 0.15 0.03 0.06 -0.55 8.41 8.11 1x8mE1 HIS 5102 HA -0.02 0.17 0.27 -0.75 4.63 4.30 1x8mE1 HIS 5102 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.29 1x8mE1 HIS 5102 HB3 0.02 -0.10 0.11 -0.04 3.20 3.19 1x8mE1 HIS 5102 HD2 0.04 -0.07 -0.16 -0.04 6.97 6.73 1x8mE1 HIS 5102 HE1 0.09 0.04 0.07 -0.04 7.75 7.91 1x8mE1 ARG 5103 H -0.35 0.73 0.33 -0.55 8.46 8.62 1x8mE1 ARG 5103 HA -0.18 0.05 0.37 -0.75 4.34 3.82 1x8mE1 ARG 5103 HB2 0.06 0.11 0.16 -0.04 1.90 2.18 1x8mE1 ARG 5103 HB3 0.07 -0.06 0.15 -0.04 1.80 1.93 1x8mE1 ARG 5103 HG2 -0.62 -0.12 -0.50 -0.04 1.67 0.40 1x8mE1 ARG 5103 HG3 0.14 -0.03 -0.13 -0.04 1.67 1.61 1x8mE1 ARG 5103 HD2 -0.15 0.04 0.02 -0.04 3.22 3.08 1x8mE1 ARG 5103 HD3 -0.16 0.01 -0.03 -0.04 3.22 3.00 1x8mE1 ASP 5104 H 0.02 0.48 -0.37 -0.55 8.40 7.98 1x8mE1 ASP 5104 HA 0.14 0.09 0.79 -0.75 4.63 4.89 1x8mE1 ASP 5104 HB2 0.09 0.44 0.04 -0.04 2.71 3.23 1x8mE1 ASP 5104 HB3 0.11 -0.02 0.03 -0.04 2.70 2.78 1x8mE1 ALA 5105 H 0.15 0.55 0.37 -0.55 8.40 8.92 1x8mE1 ALA 5105 HA 0.11 0.16 1.06 -0.75 4.34 4.92 1x8mE1 ALA 5105 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1x8mE1 LEU 5106 H 0.28 0.66 0.33 -0.55 8.37 9.10 1x8mE1 LEU 5106 HA 0.08 0.24 0.91 -0.75 4.35 4.83 1x8mE1 LEU 5106 HB2 -0.02 -0.00 -0.24 -0.04 1.64 1.34 1x8mE1 LEU 5106 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.48 1x8mE1 LEU 5106 HG -0.21 0.02 -0.38 -0.04 1.64 1.03 1x8mE1 LEU 5106 HD13 -0.56 0.04 -0.24 -0.04 0.93 0.13 1x8mE1 LEU 5106 HD23 -0.25 -0.02 -0.18 -0.04 0.89 0.41 1x8mE1 TYR 5107 H 0.04 0.76 0.33 -0.55 8.29 8.87 1x8mE1 TYR 5107 HA -0.42 0.29 1.06 -0.75 4.56 4.73 1x8mE1 TYR 5107 HB2 -1.08 -0.02 0.02 -0.04 3.06 1.93 1x8mE1 TYR 5107 HB3 -0.23 0.04 0.20 -0.04 2.98 2.96 1x8mE1 TYR 5107 HD2 -0.40 0.03 -0.05 -0.04 7.15 6.69 1x8mE1 TYR 5107 HE2 -0.09 -0.04 -0.15 -0.04 6.85 6.52 1x8mE1 VAL 5108 H -0.59 0.54 0.22 -0.55 8.24 7.86 1x8mE1 VAL 5108 HA -0.34 0.08 0.96 -0.75 4.13 4.07 1x8mE1 VAL 5108 HB -0.31 -0.05 0.12 -0.04 2.12 1.85 1x8mE1 VAL 5108 HG13 -0.19 0.04 -0.08 -0.04 0.97 0.70 1x8mE1 VAL 5108 HG23 -0.22 0.00 -0.23 -0.04 0.95 0.46 1x8mE1 GLY 5109 H -0.30 0.13 0.07 -0.55 8.43 7.78 1x8mE1 GLY 5109 HA2 -0.40 0.03 0.61 -0.51 4.01 3.73 1x8mE1 GLY 5109 HA3 -0.09 0.22 0.38 -0.51 4.01 4.01 1x8mE1 LYS 5110 H -0.05 0.03 0.17 -0.55 8.42 8.01 1x8mE1 LYS 5110 HA -0.08 0.31 0.48 -0.75 4.32 4.27 1x8mE1 LYS 5110 HB2 -0.05 -0.01 -0.15 -0.04 1.87 1.63 1x8mE1 LYS 5110 HB3 -0.04 -0.15 -0.13 -0.04 1.79 1.43 1x8mE1 LYS 5110 HG2 -0.01 -0.06 -0.41 -0.04 1.46 0.94 1x8mE1 LYS 5110 HG3 -0.04 0.18 -0.16 -0.04 1.46 1.39 1x8mE1 LYS 5110 HD2 -0.01 0.14 -0.35 -0.04 1.69 1.43 1x8mE1 LYS 5110 HD3 -0.03 -0.19 -0.44 -0.04 1.68 0.98 1x8mE1 LYS 5110 HE2 -0.01 -0.11 -0.06 -0.04 2.99 2.77 1x8mE1 LYS 5110 HE3 -0.03 0.25 0.11 -0.04 2.99 3.28 1x8mE1 GLY 5111 H 0.05 0.57 0.17 -0.55 8.43 8.68 1x8mE1 GLY 5111 HA2 0.16 -0.01 0.31 -0.51 4.01 3.96 1x8mE1 GLY 5111 HA3 0.03 0.17 0.88 -0.51 4.01 4.58 1x8mE1 ALA 5112 H -0.03 0.42 -0.13 -0.55 8.40 8.12 1x8mE1 ALA 5112 HA -0.07 -0.03 0.31 -0.75 4.34 3.80 1x8mE1 ALA 5112 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.25 1x8mE1 LYS 5113 H -0.17 0.08 0.19 -0.55 8.42 7.96 1x8mE1 LYS 5113 HA -0.65 0.14 0.51 -0.75 4.32 3.57 1x8mE1 LYS 5113 HB2 -0.21 -0.06 0.13 -0.04 1.87 1.69 1x8mE1 LYS 5113 HB3 -0.34 -0.04 0.01 -0.04 1.79 1.37 1x8mE1 LYS 5113 HG2 -0.32 0.09 0.08 -0.04 1.46 1.28 1x8mE1 LYS 5113 HG3 -0.27 -0.01 0.03 -0.04 1.46 1.17 1x8mE1 LYS 5113 HD2 -0.80 -0.07 -0.03 -0.04 1.69 0.75 1x8mE1 LYS 5113 HD3 -1.92 0.06 -0.11 -0.04 1.68 -0.33 1x8mE1 LYS 5113 HE2 -0.27 -0.03 -0.02 -0.04 2.99 2.63 1x8mE1 LYS 5113 HE3 -0.25 0.12 0.00 -0.04 2.99 2.83 1x8mE1 GLU 5114 H -0.11 0.11 0.10 -0.55 8.60 8.16 1x8mE1 GLU 5114 HA -0.03 0.21 0.85 -0.75 4.29 4.57 1x8mE1 GLU 5114 HB2 -0.06 0.03 -0.18 -0.04 2.09 1.84 1x8mE1 GLU 5114 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.85 1x8mE1 GLU 5114 HG2 -0.07 0.01 -0.30 -0.04 2.34 1.93 1x8mE1 GLU 5114 HG3 -0.04 0.05 -0.06 -0.04 2.34 2.24 1x8mE1 VAL 5115 H -0.07 0.63 0.30 -0.55 8.24 8.55 1x8mE1 VAL 5115 HA -0.23 0.29 1.03 -0.75 4.13 4.47 1x8mE1 VAL 5115 HB -0.18 -0.01 0.06 -0.04 2.12 1.95 1x8mE1 VAL 5115 HG13 -0.66 0.01 -0.26 -0.04 0.97 0.02 1x8mE1 VAL 5115 HG23 -0.11 -0.00 -0.24 -0.04 0.95 0.56 1x8mE1 VAL 5116 H -0.31 0.59 0.25 -0.55 8.24 8.23 1x8mE1 VAL 5116 HA -0.17 0.26 1.19 -0.75 4.13 4.65 1x8mE1 VAL 5116 HB -0.13 -0.08 0.12 -0.04 2.12 2.00 1x8mE1 VAL 5116 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 1x8mE1 VAL 5116 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.65 1x8mE1 PHE 5117 H 0.04 0.96 0.43 -0.55 8.34 9.21 1x8mE1 PHE 5117 HA -0.24 0.27 0.98 -0.75 4.62 4.87 1x8mE1 PHE 5117 HB2 -0.04 -0.02 0.12 -0.04 3.15 3.17 1x8mE1 PHE 5117 HB3 -0.16 0.02 0.01 -0.04 3.06 2.89 1x8mE1 PHE 5117 HD2 -0.87 0.06 -0.11 -0.04 7.28 6.32 1x8mE1 PHE 5117 HE2 -0.34 -0.01 -0.19 -0.04 7.38 6.81 1x8mE1 PHE 5117 HZ -0.25 0.00 -0.22 -0.04 7.32 6.81 1x8mE1 ALA 5118 H 0.21 0.64 0.43 -0.55 8.40 9.14 1x8mE1 ALA 5118 HA 0.17 0.07 0.72 -0.75 4.34 4.54 1x8mE1 ALA 5118 HB3 0.07 0.02 -0.10 -0.04 1.41 1.37 1x8mE1 SER 5119 H 0.11 0.25 0.20 -0.55 8.46 8.47 1x8mE1 SER 5119 HA 0.10 0.17 0.96 -0.75 4.49 4.96 1x8mE1 SER 5119 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 1x8mE1 SER 5119 HB3 0.01 0.04 0.10 -0.04 3.93 4.05 1x8mE1 ILE 5120 H 0.04 0.59 0.14 -0.55 8.25 8.48 1x8mE1 ILE 5120 HA 0.04 0.20 0.80 -0.75 4.18 4.47 1x8mE1 ILE 5120 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1x8mE1 ILE 5120 HG12 0.04 0.19 -0.28 -0.04 1.49 1.40 1x8mE1 ILE 5120 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 1x8mE1 ILE 5120 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 1x8mE1 ILE 5120 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 1x8mE1 ASP 5121 H 0.02 0.11 -0.61 -0.55 8.40 7.38 1x8mE1 ASP 5121 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1x8mE1 ASP 5121 HB2 0.01 0.40 0.27 -0.04 2.71 3.35 1x8mE1 ASP 5121 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 1x8mE1 THR 5122 H 0.01 0.20 0.08 -0.55 8.28 8.03 1x8mE1 THR 5122 HA 0.01 0.11 0.36 -0.75 4.39 4.10 1x8mE1 THR 5122 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1x8mE1 THR 5122 HG23 0.01 0.13 0.12 -0.04 1.22 1.44 1x8mE1 GLY 5123 H 0.00 -0.04 -0.57 -0.55 8.43 7.27 1x8mE1 GLY 5123 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 1x8mE1 GLY 5123 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 1x8mE1 THR 5124 H -0.01 0.18 -0.21 -0.55 8.28 7.69 1x8mE1 THR 5124 HA -0.02 0.19 0.75 -0.75 4.39 4.56 1x8mE1 THR 5124 HB -0.02 0.00 0.12 -0.04 4.32 4.38 1x8mE1 THR 5124 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.98 1x8mE1 PRO 5125 HA -0.04 0.01 0.35 -0.51 4.44 4.26 1x8mE1 PRO 5125 HB2 -0.08 0.11 -0.11 -0.04 2.28 2.16 1x8mE1 PRO 5125 HB3 -0.02 0.05 0.07 -0.04 2.02 2.07 1x8mE1 PRO 5125 HG2 -0.07 -0.03 -0.09 -0.04 2.03 1.80 1x8mE1 PRO 5125 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.94 1x8mE1 PRO 5125 HD2 -0.02 0.13 -0.02 -0.04 3.68 3.73 1x8mE1 PRO 5125 HD3 -0.02 0.39 -0.32 -0.04 3.65 3.66 1x8mE1 ALA 5126 H -0.09 0.10 0.14 -0.55 8.40 8.01 1x8mE1 ALA 5126 HA -0.28 0.13 0.54 -0.75 4.34 3.98 1x8mE1 ALA 5126 HB3 -0.51 0.01 -0.07 -0.04 1.41 0.79 1x8mE1 LYS 5127 H -0.48 -0.08 0.10 -0.55 8.42 7.41 1x8mE1 LYS 5127 HA -0.82 0.23 0.78 -0.75 4.32 3.76 1x8mE1 LYS 5127 HB2 -0.40 -0.16 0.14 -0.04 1.87 1.41 1x8mE1 LYS 5127 HB3 -1.45 0.06 -0.03 -0.04 1.79 0.34 1x8mE1 LYS 5127 HG2 -0.75 0.03 -0.15 -0.04 1.46 0.56 1x8mE1 LYS 5127 HG3 -0.36 0.05 -0.44 -0.04 1.46 0.67 1x8mE1 LYS 5127 HD2 -0.09 0.02 -0.18 -0.04 1.69 1.41 1x8mE1 LYS 5127 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.45 1x8mE1 LYS 5127 HE2 -0.06 -0.00 -0.09 -0.04 2.99 2.80 1x8mE1 LYS 5127 HE3 -0.09 0.05 -0.12 -0.04 2.99 2.80 1x8mE1 PHE 5128 H -0.17 0.78 0.12 -0.55 8.34 8.52 1x8mE1 PHE 5128 HA -0.01 0.12 0.71 -0.75 4.62 4.69 1x8mE1 PHE 5128 HB2 -0.23 0.04 0.20 -0.04 3.15 3.12 1x8mE1 PHE 5128 HB3 -0.17 0.02 -0.12 -0.04 3.06 2.75 1x8mE1 PHE 5128 HD2 0.02 0.09 -0.14 -0.04 7.28 7.22 1x8mE1 PHE 5128 HE2 0.12 -0.00 -0.14 -0.04 7.38 7.31 1x8mE1 PHE 5128 HZ 0.11 -0.04 -0.10 -0.04 7.32 7.25 1x8mE1 TYR 5129 H 0.16 0.67 0.39 -0.55 8.29 8.96 1x8mE1 TYR 5129 HA -0.17 0.19 0.98 -0.75 4.56 4.80 1x8mE1 TYR 5129 HB2 -0.48 -0.06 0.01 -0.04 3.06 2.48 1x8mE1 TYR 5129 HB3 -0.26 0.06 0.19 -0.04 2.98 2.93 1x8mE1 TYR 5129 HD2 -0.77 -0.05 -0.13 -0.04 7.15 6.16 1x8mE1 TYR 5129 HE2 -0.33 -0.03 -0.20 -0.04 6.85 6.25 1x8mE1 TYR 5130 H -0.97 0.69 0.37 -0.55 8.29 7.82 1x8mE1 TYR 5130 HA -0.34 0.35 1.14 -0.75 4.56 4.96 1x8mE1 TYR 5130 HB2 -0.14 0.02 -0.04 -0.04 3.06 2.85 1x8mE1 TYR 5130 HB3 -0.18 -0.11 -0.29 -0.04 2.98 2.36 1x8mE1 TYR 5130 HD2 -0.16 -0.00 -0.43 -0.04 7.15 6.51 1x8mE1 TYR 5130 HE2 -0.01 0.03 -0.34 -0.04 6.85 6.48 1x8mE1 ASN 5131 H -0.06 0.58 0.41 -0.55 8.53 8.92 1x8mE1 ASN 5131 HA -0.24 0.27 0.87 -0.75 4.76 4.90 1x8mE1 ASN 5131 HB2 -0.05 -0.04 0.08 -0.04 2.88 2.82 1x8mE1 ASN 5131 HB3 -0.04 -0.01 -0.05 -0.04 2.79 2.64 1x8mE1 ASN 5131 HD21 0.08 0.05 -0.10 -0.04 7.03 7.02 1x8mE1 ASN 5131 HD22 0.02 -0.08 -0.05 -0.04 7.74 7.59 1x8mE1 CYS 5132 H -0.02 0.56 0.33 -0.55 8.50 8.83 1x8mE1 CYS 5132 HA -0.06 0.20 1.09 -0.75 4.58 5.06 1x8mE1 CYS 5132 HB2 0.11 -0.07 -0.16 -0.04 2.97 2.80 1x8mE1 CYS 5132 HB3 0.15 -0.01 0.07 -0.04 2.97 3.15 1x8mE1 ALA 5133 H -0.08 0.43 0.32 -0.55 8.40 8.52 1x8mE1 ALA 5133 HA -0.06 0.37 1.07 -0.75 4.34 4.96 1x8mE1 ALA 5133 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.32 1x8mE1 PRO 5134 HA -0.03 0.23 0.63 -0.51 4.44 4.76 1x8mE1 PRO 5134 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.19 1x8mE1 PRO 5134 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1x8mE1 PRO 5134 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1x8mE1 PRO 5134 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1x8mE1 PRO 5134 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 1x8mE1 PRO 5134 HD3 -0.06 0.37 0.21 -0.04 3.65 4.13 1x8mE1 ALA 5135 H -0.01 0.75 0.18 -0.55 8.40 8.77 1x8mE1 ALA 5135 HA -0.10 0.04 0.82 -0.75 4.34 4.34 1x8mE1 ALA 5135 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.18 1x8mE1 HIS 5136 H -0.10 0.09 0.12 -0.55 8.41 7.97 1x8mE1 HIS 5136 HA -0.02 0.20 0.72 -0.75 4.63 4.77 1x8mE1 HIS 5136 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 1x8mE1 HIS 5136 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 1x8mE1 HIS 5136 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 1x8mE1 HIS 5136 HE1 0.01 0.02 -0.10 -0.04 7.75 7.64 1x8mE1 THR 5137 H 0.00 0.06 0.05 -0.55 8.28 7.85 1x8mE1 THR 5137 HA -0.07 0.26 0.93 -0.75 4.39 4.75 1x8mE1 THR 5137 HB -0.51 0.05 -0.24 -0.04 4.32 3.58 1x8mE1 THR 5137 HG23 -0.14 0.01 0.04 -0.04 1.22 1.09 1x8mE1 THR 5138 H -0.15 0.17 0.11 -0.55 8.28 7.86 1x8mE1 THR 5138 HA -0.07 -0.01 0.87 -0.75 4.39 4.43 1x8mE1 THR 5138 HB -0.04 0.29 0.12 -0.04 4.32 4.65 1x8mE1 THR 5138 HG23 -0.04 -0.04 -0.07 -0.04 1.22 1.03 1x8mE1 TYR 5139 H 0.13 0.09 0.21 -0.55 8.29 8.17 1x8mE1 TYR 5139 HA 0.04 0.18 0.77 -0.75 4.56 4.80 1x8mE1 TYR 5139 HB2 0.17 -0.08 0.01 -0.04 3.06 3.12 1x8mE1 TYR 5139 HB3 0.05 0.14 0.03 -0.04 2.98 3.15 1x8mE1 TYR 5139 HD2 0.03 -0.04 -0.11 -0.04 7.15 6.98 1x8mE1 TYR 5139 HE2 -0.00 -0.02 -0.22 -0.04 6.85 6.57 1x8mE1 PRO 5140 HA 0.08 -0.03 0.45 -0.51 4.44 4.44 1x8mE1 PRO 5140 HB2 0.08 0.17 0.01 -0.04 2.28 2.50 1x8mE1 PRO 5140 HB3 0.08 -0.02 0.12 -0.04 2.02 2.16 1x8mE1 PRO 5140 HG2 0.10 0.05 0.07 -0.04 2.03 2.21 1x8mE1 PRO 5140 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 1x8mE1 PRO 5140 HD2 0.29 0.08 0.20 -0.04 3.68 4.22 1x8mE1 PRO 5140 HD3 0.16 0.13 0.16 -0.04 3.65 4.06 1x8mE1 THR 5141 H 0.05 0.04 0.23 -0.55 8.28 8.06 1x8mE1 THR 5141 HA -0.03 0.15 0.68 -0.75 4.39 4.44 1x8mE1 THR 5141 HB 0.05 -0.04 0.20 -0.04 4.32 4.49 1x8mE1 THR 5141 HG23 -0.20 0.02 -0.10 -0.04 1.22 0.90 1x8mE1 LYS 5142 H 0.03 0.54 0.41 -0.55 8.42 8.84 1x8mE1 LYS 5142 HA 0.00 0.07 0.73 -0.75 4.32 4.37 1x8mE1 LYS 5142 HB2 0.06 0.08 -0.17 -0.04 1.87 1.80 1x8mE1 LYS 5142 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.79 1x8mE1 LYS 5142 HG2 0.08 0.02 -0.48 -0.04 1.46 1.04 1x8mE1 LYS 5142 HG3 0.05 -0.07 0.11 -0.04 1.46 1.50 1x8mE1 LYS 5142 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1x8mE1 LYS 5142 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 1x8mE1 LYS 5142 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1x8mE1 LYS 5142 HE3 0.03 -0.08 0.07 -0.04 2.99 2.97 1x8mE1 LYS 5143 H 0.01 0.16 0.19 -0.55 8.42 8.22 1x8mE1 LYS 5143 HA 0.02 0.26 0.91 -0.75 4.32 4.75 1x8mE1 LYS 5143 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.83 1x8mE1 LYS 5143 HB3 0.07 -0.04 0.17 -0.04 1.79 1.95 1x8mE1 LYS 5143 HG2 0.07 -0.08 -0.26 -0.04 1.46 1.15 1x8mE1 LYS 5143 HG3 0.08 0.15 0.06 -0.04 1.46 1.71 1x8mE1 LYS 5143 HD2 0.16 -0.05 -0.01 -0.04 1.69 1.75 1x8mE1 LYS 5143 HD3 0.12 -0.05 0.03 -0.04 1.68 1.74 1x8mE1 LYS 5143 HE2 0.08 -0.09 -0.00 -0.04 2.99 2.93 1x8mE1 LYS 5143 HE3 0.10 -0.00 0.11 -0.04 2.99 3.15 1x8mE1 VAL 5144 H 0.13 0.62 0.20 -0.55 8.24 8.64 1x8mE1 VAL 5144 HA 0.03 0.15 0.90 -0.75 4.13 4.46 1x8mE1 VAL 5144 HB 0.11 -0.09 -0.02 -0.04 2.12 2.08 1x8mE1 VAL 5144 HG13 -0.14 0.06 -0.11 -0.04 0.97 0.74 1x8mE1 VAL 5144 HG23 0.22 0.04 -0.35 -0.04 0.95 0.81 1x8mE1 THR 5145 H -0.02 0.14 0.15 -0.55 8.28 8.01 1x8mE1 THR 5145 HA 0.05 0.25 1.01 -0.75 4.39 4.94 1x8mE1 THR 5145 HB 0.02 0.04 0.14 -0.04 4.32 4.48 1x8mE1 THR 5145 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 1x8mE1 PRO 5146 HA -0.22 0.09 0.36 -0.51 4.44 4.16 1x8mE1 PRO 5146 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 1x8mE1 PRO 5146 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1x8mE1 PRO 5146 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 1x8mE1 PRO 5146 HG3 0.08 0.19 0.09 -0.04 2.03 2.35 1x8mE1 PRO 5146 HD2 0.02 0.00 0.17 -0.04 3.68 3.84 1x8mE1 PRO 5146 HD3 0.07 0.21 0.16 -0.04 3.65 4.05 1x8mE1 ASP 5147 H -0.04 0.00 -0.29 -0.55 8.40 7.53 1x8mE1 ASP 5147 HA -0.03 0.07 0.35 -0.75 4.63 4.26 1x8mE1 ASP 5147 HB2 -0.02 -0.12 0.08 -0.04 2.71 2.62 1x8mE1 ASP 5147 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.67 1x8mE1 GLU 5148 H -0.06 -0.01 -0.05 -0.55 8.60 7.93 1x8mE1 GLU 5148 HA -0.05 0.04 0.41 -0.75 4.29 3.94 1x8mE1 GLU 5148 HB2 -0.05 0.07 0.10 -0.04 2.09 2.16 1x8mE1 GLU 5148 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 1x8mE1 GLU 5148 HG2 -0.07 0.03 0.20 -0.04 2.34 2.45 1x8mE1 GLU 5148 HG3 -0.09 0.09 0.06 -0.04 2.34 2.35 1x8mE1 VAL 5149 H -0.17 0.25 -0.57 -0.55 8.24 7.20 1x8mE1 VAL 5149 HA -0.17 0.09 0.56 -0.75 4.13 3.86 1x8mE1 VAL 5149 HB -0.29 0.17 0.08 -0.04 2.12 2.04 1x8mE1 VAL 5149 HG13 -0.20 -0.01 -0.29 -0.04 0.97 0.43 1x8mE1 VAL 5149 HG23 -0.85 0.05 -0.24 -0.04 0.95 -0.13 1x8mE1 SER 5150 H -0.06 0.11 0.12 -0.55 8.46 8.08 1x8mE1 SER 5150 HA -0.03 0.21 0.77 -0.75 4.49 4.69 1x8mE1 SER 5150 HB2 -0.01 -0.08 0.22 -0.04 3.95 4.04 1x8mE1 SER 5150 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 1x8mE1 PRO 5151 HA 0.01 0.14 0.41 -0.51 4.44 4.49 1x8mE1 PRO 5151 HB2 0.00 -0.05 -0.12 -0.04 2.28 2.07 1x8mE1 PRO 5151 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 1x8mE1 PRO 5151 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.01 1x8mE1 PRO 5151 HG3 -0.02 0.01 0.03 -0.04 2.03 2.02 1x8mE1 PRO 5151 HD2 -0.03 0.10 0.29 -0.04 3.68 3.99 1x8mE1 PRO 5151 HD3 -0.05 0.34 0.02 -0.04 3.65 3.91 1x8mE1 VAL 5152 H 0.04 0.48 0.32 -0.55 8.24 8.53 1x8mE1 VAL 5152 HA 0.02 0.16 0.94 -0.75 4.13 4.49 1x8mE1 VAL 5152 HB 0.06 -0.04 0.19 -0.04 2.12 2.29 1x8mE1 VAL 5152 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1x8mE1 VAL 5152 HG23 0.04 0.06 -0.01 -0.04 0.95 0.99 1x8mE1 THR 5153 H 0.02 0.20 0.17 -0.55 8.28 8.12 1x8mE1 THR 5153 HA 0.02 0.22 1.06 -0.75 4.39 4.94 1x8mE1 THR 5153 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1x8mE1 THR 5153 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1x8mE1 LEU 5154 H 0.03 0.73 0.40 -0.55 8.37 8.98 1x8mE1 LEU 5154 HA 0.01 0.18 0.86 -0.75 4.35 4.65 1x8mE1 LEU 5154 HB2 0.03 0.06 -0.05 -0.04 1.64 1.64 1x8mE1 LEU 5154 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1x8mE1 LEU 5154 HG 0.00 -0.07 0.06 -0.04 1.64 1.60 1x8mE1 LEU 5154 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 1x8mE1 LEU 5154 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1x8mE1 GLY 5155 H 0.01 0.14 0.15 -0.55 8.43 8.18 1x8mE1 GLY 5155 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 1x8mE1 GLY 5155 HA3 0.03 -0.06 0.60 -0.51 4.01 4.07 1x8mE1 ASP 5156 H 0.02 0.17 0.24 -0.55 8.40 8.28 1x8mE1 ASP 5156 HA 0.01 0.30 0.83 -0.75 4.63 5.01 1x8mE1 ASP 5156 HB2 -0.00 0.14 -0.13 -0.04 2.71 2.68 1x8mE1 ASP 5156 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.63 1x8mE1 ASN 5157 H 0.01 0.26 0.13 -0.55 8.53 8.39 1x8mE1 ASN 5157 HA 0.03 0.15 0.28 -0.75 4.76 4.46 1x8mE1 ASN 5157 HB2 0.01 -0.01 0.00 -0.04 2.88 2.85 1x8mE1 ASN 5157 HB3 0.02 0.12 0.06 -0.04 2.79 2.95 1x8mE1 ASN 5157 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1x8mE1 ASN 5157 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 1x8mE1 LEU 5158 H 0.01 -0.04 -0.45 -0.55 8.37 7.34 1x8mE1 LEU 5158 HA 0.00 0.15 0.42 -0.75 4.35 4.16 1x8mE1 LEU 5158 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 1x8mE1 LEU 5158 HB3 -0.01 -0.10 0.09 -0.04 1.64 1.57 1x8mE1 LEU 5158 HG -0.01 0.06 -0.09 -0.04 1.64 1.55 1x8mE1 LEU 5158 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1x8mE1 LEU 5158 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1x8mE1 THR 5159 H -0.01 -0.01 -0.03 -0.55 8.28 7.68 1x8mE1 THR 5159 HA -0.05 0.18 0.52 -0.75 4.39 4.29 1x8mE1 THR 5159 HB -0.07 0.04 0.14 -0.04 4.32 4.38 1x8mE1 THR 5159 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 1x8mE1 SER 5160 H 0.04 0.12 -0.95 -0.55 8.46 7.12 1x8mE1 SER 5160 HA 0.08 0.09 0.24 -0.75 4.49 4.15 1x8mE1 SER 5160 HB2 0.14 0.11 -0.09 -0.04 3.95 4.07 1x8mE1 SER 5160 HB3 0.33 0.11 0.13 -0.04 3.93 4.46 1x8mE1 ASN 5161 H 0.06 0.11 -0.24 -0.55 8.53 7.91 1x8mE1 ASN 5161 HA 0.15 0.39 0.63 -0.75 4.76 5.18 1x8mE1 ASN 5161 HB2 0.05 -0.60 0.33 -0.04 2.88 2.62 1x8mE1 ASN 5161 HB3 0.08 0.10 -0.02 -0.04 2.79 2.91 1x8mE1 ASN 5161 HD21 -0.01 0.07 0.01 -0.04 7.03 7.06 1x8mE1 ASN 5161 HD22 0.02 -0.08 0.08 -0.04 7.74 7.71 1x8mE1 ARG 5162 H 0.04 -0.26 0.04 -0.55 8.46 7.73 1x8mE1 ARG 5162 HA 0.02 0.38 0.37 -0.75 4.34 4.36 1x8mE1 ARG 5162 HB2 0.02 -0.24 -0.43 -0.04 1.90 1.22 1x8mE1 ARG 5162 HB3 0.02 0.15 -0.03 -0.04 1.80 1.89 1x8mE1 ARG 5162 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 1x8mE1 ARG 5162 HG3 0.01 0.04 -0.12 -0.04 1.67 1.56 1x8mE1 ARG 5162 HD2 0.02 0.21 -0.25 -0.04 3.22 3.16 1x8mE1 ARG 5162 HD3 0.01 -0.23 -0.07 -0.04 3.22 2.89 1x8mE1 ARG 5163 H 0.03 0.53 0.24 -0.55 8.46 8.71 1x8mE1 ARG 5163 HA -0.01 0.25 0.99 -0.75 4.34 4.83 1x8mE1 ARG 5163 HB2 0.02 -0.01 -0.32 -0.04 1.90 1.54 1x8mE1 ARG 5163 HB3 0.03 0.14 -0.37 -0.04 1.80 1.56 1x8mE1 ARG 5163 HG2 0.06 -0.11 -0.21 -0.04 1.67 1.37 1x8mE1 ARG 5163 HG3 0.07 -0.03 -0.31 -0.04 1.67 1.35 1x8mE1 ARG 5163 HD2 0.18 0.05 -0.24 -0.04 3.22 3.17 1x8mE1 ARG 5163 HD3 0.14 0.10 -0.23 -0.04 3.22 3.19 1x8mE1 THR 5164 H -0.01 0.67 0.34 -0.55 8.28 8.73 1x8mE1 THR 5164 HA 0.02 0.23 1.10 -0.75 4.39 4.99 1x8mE1 THR 5164 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 1x8mE1 THR 5164 HG23 0.01 -0.00 -0.27 -0.04 1.22 0.92 1x8mE1 ILE 5165 H 0.05 0.81 0.36 -0.55 8.25 8.92 1x8mE1 ILE 5165 HA 0.09 0.16 0.98 -0.75 4.18 4.65 1x8mE1 ILE 5165 HB 0.22 -0.01 -0.10 -0.04 1.89 1.95 1x8mE1 ILE 5165 HG12 0.08 0.22 0.17 -0.04 1.49 1.92 1x8mE1 ILE 5165 HG13 0.11 -0.08 0.23 -0.04 1.21 1.42 1x8mE1 ILE 5165 HG23 0.12 -0.00 -0.18 -0.04 0.93 0.83 1x8mE1 ILE 5165 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.89 1x8mE1 ASN 5166 H 0.10 0.94 0.32 -0.55 8.53 9.34 1x8mE1 ASN 5166 HA 0.02 0.13 0.81 -0.75 4.76 4.97 1x8mE1 ASN 5166 HB2 0.16 -0.06 0.23 -0.04 2.88 3.17 1x8mE1 ASN 5166 HB3 -0.09 0.05 -0.03 -0.04 2.79 2.67 1x8mE1 ASN 5166 HD21 0.02 -0.06 -0.09 -0.04 7.03 6.86 1x8mE1 ASN 5166 HD22 0.05 0.46 0.14 -0.04 7.74 8.34 1x8mE1 LYS 5167 H 0.04 0.25 -0.04 -0.55 8.42 8.12 1x8mE1 LYS 5167 HA 0.09 0.07 0.69 -0.75 4.32 4.41 1x8mE1 LYS 5167 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1x8mE1 LYS 5167 HB3 0.13 0.02 -0.14 -0.04 1.79 1.77 1x8mE1 LYS 5167 HG2 0.32 -0.01 -0.19 -0.04 1.46 1.54 1x8mE1 LYS 5167 HG3 0.17 0.06 -0.11 -0.04 1.46 1.53 1x8mE1 LYS 5167 HD2 0.14 0.03 -0.04 -0.04 1.69 1.78 1x8mE1 LYS 5167 HD3 0.22 -0.02 -0.09 -0.04 1.68 1.75 1x8mE1 LYS 5167 HE2 0.27 -0.05 -0.05 -0.04 2.99 3.12 1x8mE1 LYS 5167 HE3 0.52 -0.01 -0.10 -0.04 2.99 3.35 1x8mE1 TYR 5168 H -0.04 0.22 0.25 -0.55 8.29 8.17 1x8mE1 TYR 5168 HA -0.26 0.12 0.50 -0.75 4.56 4.16 1x8mE1 TYR 5168 HB2 -0.81 -0.02 0.01 -0.04 3.06 2.20 1x8mE1 TYR 5168 HB3 -1.07 -0.01 -0.15 -0.04 2.98 1.70 1x8mE1 TYR 5168 HD2 -0.33 0.01 -0.09 -0.04 7.15 6.70 1x8mE1 TYR 5168 HE2 -0.13 0.09 -0.05 -0.04 6.85 6.71 1x8mE1 PHE 5169 H -0.30 0.35 0.10 -0.55 8.34 7.94 1x8mE1 PHE 5169 HA -0.07 0.22 0.85 -0.75 4.62 4.86 1x8mE1 PHE 5169 HB2 -0.10 -0.24 0.14 -0.04 3.15 2.91 1x8mE1 PHE 5169 HB3 -0.13 0.10 -0.11 -0.04 3.06 2.87 1x8mE1 PHE 5169 HD2 -0.07 0.05 -0.19 -0.04 7.28 7.03 1x8mE1 PHE 5169 HE2 0.01 -0.01 -0.23 -0.04 7.38 7.11 1x8mE1 PHE 5169 HZ 0.04 0.04 -0.20 -0.04 7.32 7.16 1x8mE1 VAL 5170 H 0.05 0.34 0.08 -0.55 8.24 8.17 1x8mE1 VAL 5170 HA 0.07 0.21 0.59 -0.75 4.13 4.24 1x8mE1 VAL 5170 HB 0.09 -0.00 0.06 -0.04 2.12 2.22 1x8mE1 VAL 5170 HG13 0.19 0.01 -0.17 -0.04 0.97 0.96 1x8mE1 VAL 5170 HG23 0.05 -0.03 -0.27 -0.04 0.95 0.66 1x8mE1 PRO 5171 HA -0.06 0.20 0.47 -0.51 4.44 4.53 1x8mE1 PRO 5171 HB2 0.01 -0.05 0.12 -0.04 2.28 2.31 1x8mE1 PRO 5171 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1x8mE1 PRO 5171 HG2 0.02 0.09 0.11 -0.04 2.03 2.22 1x8mE1 PRO 5171 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 1x8mE1 PRO 5171 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1x8mE1 PRO 5171 HD3 0.04 0.18 0.25 -0.04 3.65 4.08 1x8mE1 ASP 5172 H 0.01 0.05 -0.20 -0.55 8.40 7.72 1x8mE1 ASP 5172 HA -0.01 0.12 0.44 -0.75 4.63 4.43 1x8mE1 ASP 5172 HB2 0.00 0.04 0.15 -0.04 2.71 2.85 1x8mE1 ASP 5172 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1x8mE1 VAL 5173 H -0.01 0.49 -0.25 -0.55 8.24 7.91 1x8mE1 VAL 5173 HA -0.02 0.18 1.00 -0.75 4.13 4.54 1x8mE1 VAL 5173 HB -0.03 0.02 0.03 -0.04 2.12 2.09 1x8mE1 VAL 5173 HG13 0.01 0.09 0.04 -0.04 0.97 1.07 1x8mE1 VAL 5173 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1x8mE1 LEU 5174 H -0.05 0.48 0.19 -0.55 8.37 8.45 1x8mE1 LEU 5174 HA -0.08 0.07 0.43 -0.75 4.35 4.01 1x8mE1 LEU 5174 HB2 -0.10 -0.04 0.13 -0.04 1.64 1.58 1x8mE1 LEU 5174 HB3 -0.03 0.10 -0.31 -0.04 1.64 1.36 1x8mE1 LEU 5174 HG -0.40 0.10 -0.45 -0.04 1.64 0.86 1x8mE1 LEU 5174 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 1x8mE1 LEU 5174 HD23 0.01 0.02 -0.15 -0.04 0.89 0.74 1x8mE1 GLU 5175 H -0.25 0.15 0.12 -0.55 8.60 8.08 1x8mE1 GLU 5175 HA -0.35 0.21 0.92 -0.75 4.29 4.32 1x8mE1 GLU 5175 HB2 -0.49 -0.04 0.10 -0.04 2.09 1.62 1x8mE1 GLU 5175 HB3 -1.44 0.01 -0.08 -0.04 1.99 0.43 1x8mE1 GLU 5175 HG2 -0.28 0.04 0.01 -0.04 2.34 2.07 1x8mE1 GLU 5175 HG3 -0.19 0.03 -0.13 -0.04 2.34 2.01 1x8mE1 THR 5176 H -0.38 0.38 0.14 -0.55 8.28 7.87 1x8mE1 THR 5176 HA -0.20 0.10 0.59 -0.75 4.39 4.12 1x8mE1 THR 5176 HB -0.12 -0.19 0.01 -0.04 4.32 3.98 1x8mE1 THR 5176 HG23 -0.90 0.00 -0.42 -0.04 1.22 -0.14 1x8mE1 CYS 5177 H 0.13 0.08 0.11 -0.55 8.50 8.27 1x8mE1 CYS 5177 HA 0.14 0.14 0.57 -0.75 4.58 4.67 1x8mE1 CYS 5177 HB2 0.01 0.01 0.23 -0.04 2.97 3.18 1x8mE1 CYS 5177 HB3 -0.04 0.03 0.09 -0.04 2.97 3.00 1x8mE1 GLN 5178 H 0.01 -0.12 0.09 -0.55 8.47 7.91 1x8mE1 GLN 5178 HA 0.01 0.22 0.89 -0.75 4.36 4.72 1x8mE1 GLN 5178 HB2 -0.02 0.00 0.08 -0.04 2.15 2.17 1x8mE1 GLN 5178 HB3 0.00 -0.07 -0.00 -0.04 2.02 1.91 1x8mE1 GLN 5178 HG2 -0.02 0.04 -0.03 -0.04 2.40 2.34 1x8mE1 GLN 5178 HG3 -0.08 -0.05 -0.25 -0.04 2.39 1.97 1x8mE1 GLN 5178 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 1x8mE1 GLN 5178 HE22 -0.01 0.05 0.05 -0.04 7.69 7.74 1x8mE1 LEU 5179 H 0.01 -0.11 0.10 -0.55 8.37 7.82 1x8mE1 LEU 5179 HA 0.04 0.23 0.43 -0.75 4.35 4.30 1x8mE1 LEU 5179 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1x8mE1 LEU 5179 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 1x8mE1 LEU 5179 HG 0.06 0.00 -0.23 -0.04 1.64 1.43 1x8mE1 LEU 5179 HD13 0.02 0.02 -0.08 -0.04 0.93 0.84 1x8mE1 LEU 5179 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.66 1x8mE1 SER 5180 H 0.09 0.32 0.32 -0.55 8.46 8.64 1x8mE1 SER 5180 HA 0.12 0.34 0.74 -0.75 4.49 4.93 1x8mE1 SER 5180 HB2 0.24 -0.06 0.08 -0.04 3.95 4.17 1x8mE1 SER 5180 HB3 0.34 -0.03 -0.02 -0.04 3.93 4.18 1x8mE1 MET 5181 H -0.05 0.36 0.28 -0.55 8.47 8.51 1x8mE1 MET 5181 HA -0.79 0.36 1.11 -0.75 4.52 4.46 1x8mE1 MET 5181 HB2 -0.02 -0.11 0.01 -0.04 2.15 1.98 1x8mE1 MET 5181 HB3 -0.40 0.08 0.09 -0.04 2.03 1.76 1x8mE1 MET 5181 HG2 -0.06 0.05 0.06 -0.04 2.63 2.64 1x8mE1 MET 5181 HG3 0.06 -0.14 -0.44 -0.04 2.56 2.00 1x8mE1 MET 5181 HE3 -0.01 0.04 -0.17 -0.04 2.10 1.91 1x8mE1 GLY 5182 H -2.03 0.63 0.43 -0.55 8.43 6.92 1x8mE1 GLY 5182 HA2 -0.59 -0.04 0.81 -0.51 4.01 3.68 1x8mE1 GLY 5182 HA3 -1.17 0.02 0.32 -0.51 4.01 2.67 1x8mE1 LEU 5183 H -0.05 0.77 0.35 -0.55 8.37 8.90 1x8mE1 LEU 5183 HA -0.21 0.30 1.10 -0.75 4.35 4.78 1x8mE1 LEU 5183 HB2 -0.25 -0.02 -0.06 -0.04 1.64 1.27 1x8mE1 LEU 5183 HB3 0.12 -0.01 0.17 -0.04 1.64 1.88 1x8mE1 LEU 5183 HG 0.08 0.06 -0.08 -0.04 1.64 1.66 1x8mE1 LEU 5183 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.87 1x8mE1 LEU 5183 HD23 0.03 -0.01 -0.38 -0.04 0.89 0.49 1x8mE1 THR 5184 H -0.36 0.74 0.36 -0.55 8.28 8.47 1x8mE1 THR 5184 HA -0.06 0.31 1.15 -0.75 4.39 5.03 1x8mE1 THR 5184 HB -1.23 0.02 0.07 -0.04 4.32 3.13 1x8mE1 THR 5184 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.80 1x8mE1 GLU 5185 H -0.06 0.63 0.33 -0.55 8.60 8.95 1x8mE1 GLU 5185 HA -0.14 0.19 1.21 -0.75 4.29 4.79 1x8mE1 GLU 5185 HB2 -0.05 -0.02 -0.07 -0.04 2.09 1.91 1x8mE1 GLU 5185 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 1x8mE1 GLU 5185 HG2 -0.06 0.09 -0.20 -0.04 2.34 2.13 1x8mE1 GLU 5185 HG3 -0.10 0.02 -0.00 -0.04 2.34 2.22 1x8mE1 LEU 5186 H -0.20 0.48 0.28 -0.55 8.37 8.38 1x8mE1 LEU 5186 HA -0.06 0.12 0.76 -0.75 4.35 4.41 1x8mE1 LEU 5186 HB2 -0.37 -0.08 0.21 -0.04 1.64 1.36 1x8mE1 LEU 5186 HB3 -0.15 0.13 -0.10 -0.04 1.64 1.48 1x8mE1 LEU 5186 HG -0.28 -0.06 -0.12 -0.04 1.64 1.13 1x8mE1 LEU 5186 HD13 -0.54 -0.04 -0.38 -0.04 0.93 -0.07 1x8mE1 LEU 5186 HD23 0.04 0.04 -0.19 -0.04 0.89 0.73 1x8mE1 ALA 5187 H -0.02 0.81 0.43 -0.55 8.40 9.06 1x8mE1 ALA 5187 HA -0.02 0.02 0.48 -0.75 4.34 4.06 1x8mE1 ALA 5187 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1x8mE1 PRO 5188 HA -0.02 -0.05 0.44 -0.51 4.44 4.31 1x8mE1 PRO 5188 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 1x8mE1 PRO 5188 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 1x8mE1 PRO 5188 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1x8mE1 PRO 5188 HG3 -0.02 0.06 0.15 -0.04 2.03 2.18 1x8mE1 PRO 5188 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1x8mE1 PRO 5188 HD3 -0.02 0.20 0.28 -0.04 3.65 4.07 1x8mE1 GLY 5189 H 0.00 0.08 0.17 -0.55 8.43 8.13 1x8mE1 GLY 5189 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1x8mE1 GLY 5189 HA3 0.01 0.14 0.74 -0.51 4.01 4.39 1x8mE1 ASN 5190 H 0.00 0.41 -0.27 -0.55 8.53 8.13 1x8mE1 ASN 5190 HA 0.07 0.03 0.79 -0.75 4.76 4.89 1x8mE1 ASN 5190 HB2 -0.00 0.06 0.01 -0.04 2.88 2.90 1x8mE1 ASN 5190 HB3 0.05 0.28 -0.17 -0.04 2.79 2.91 1x8mE1 ASN 5190 HD21 0.02 -0.22 -0.16 -0.04 7.03 6.62 1x8mE1 ASN 5190 HD22 0.01 0.54 -0.19 -0.04 7.74 8.06 1x8mE1 LEU 5191 H 0.14 0.25 0.32 -0.55 8.37 8.53 1x8mE1 LEU 5191 HA 0.05 0.19 0.87 -0.75 4.35 4.70 1x8mE1 LEU 5191 HB2 -0.13 -0.01 0.02 -0.04 1.64 1.48 1x8mE1 LEU 5191 HB3 -0.10 -0.03 0.19 -0.04 1.64 1.66 1x8mE1 LEU 5191 HG 0.03 -0.05 -0.64 -0.04 1.64 0.94 1x8mE1 LEU 5191 HD13 -0.02 0.06 -0.08 -0.04 0.93 0.86 1x8mE1 LEU 5191 HD23 0.01 0.07 -0.54 -0.04 0.89 0.40 1x8mE1 TRP 5192 H 0.28 0.51 0.35 -0.55 7.97 8.56 1x8mE1 TRP 5192 HA 0.12 0.39 1.18 -0.75 4.62 5.55 1x8mE1 TRP 5192 HB2 0.03 0.09 0.07 -0.04 3.23 3.38 1x8mE1 TRP 5192 HB3 0.04 -0.12 0.01 -0.04 3.23 3.12 1x8mE1 TRP 5192 HD1 0.01 0.02 0.02 -0.04 7.22 7.23 1x8mE1 TRP 5192 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1x8mE1 TRP 5192 HE3 0.01 -0.03 -0.04 -0.04 7.59 7.48 1x8mE1 TRP 5192 HZ2 -0.05 -0.02 -0.06 -0.04 7.44 7.28 1x8mE1 TRP 5192 HZ3 -0.04 -0.04 -0.14 -0.04 7.13 6.87 1x8mE1 TRP 5192 HH2 -0.05 -0.01 -0.09 -0.04 7.19 7.01 1x8mE1 ASN 5193 H 0.35 0.34 0.20 -0.55 8.53 8.87 1x8mE1 ASN 5193 HA 0.29 0.21 0.81 -0.75 4.76 5.32 1x8mE1 ASN 5193 HB2 0.54 -0.01 0.08 -0.04 2.88 3.45 1x8mE1 ASN 5193 HB3 0.49 0.04 -0.11 -0.04 2.79 3.17 1x8mE1 ASN 5193 HD21 0.08 0.06 -0.16 -0.04 7.03 6.97 1x8mE1 ASN 5193 HD22 -0.29 -0.02 -0.11 -0.04 7.74 7.29 1x8mE1 THR 5194 H 0.28 0.13 -0.44 -0.55 8.28 7.69 1x8mE1 THR 5194 HA 0.09 0.06 0.06 -0.75 4.39 3.85 1x8mE1 THR 5194 HB 0.05 -0.03 0.02 -0.04 4.32 4.32 1x8mE1 THR 5194 HG23 0.09 0.09 0.13 -0.04 1.22 1.48 1x8mE1 ARG 5203 HA 0.05 0.05 0.31 -0.75 4.34 4.00 1x8mE1 ARG 5203 HB2 0.06 -0.12 0.10 -0.04 1.90 1.90 1x8mE1 ARG 5203 HB3 0.07 0.03 0.15 -0.04 1.80 2.01 1x8mE1 ARG 5203 HG2 0.09 -0.01 0.05 -0.04 1.67 1.76 1x8mE1 ARG 5203 HG3 0.09 0.06 0.08 -0.04 1.67 1.87 1x8mE1 ARG 5203 HD2 0.10 0.07 -0.15 -0.04 3.22 3.19 1x8mE1 ARG 5203 HD3 0.08 -0.08 -0.03 -0.04 3.22 3.14 1x8mE1 MET 5204 H 0.02 0.07 0.18 -0.55 8.47 8.20 1x8mE1 MET 5204 HA -0.05 0.19 0.53 -0.75 4.52 4.43 1x8mE1 MET 5204 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 1x8mE1 MET 5204 HB3 -0.00 -0.12 0.09 -0.04 2.03 1.96 1x8mE1 MET 5204 HG2 0.00 0.06 -0.15 -0.04 2.63 2.50 1x8mE1 MET 5204 HG3 0.01 -0.05 -0.04 -0.04 2.56 2.44 1x8mE1 MET 5204 HE3 -0.00 0.01 -0.12 -0.04 2.10 1.95 1x8mE1 GLU 5205 H -0.07 0.67 0.33 -0.55 8.60 8.98 1x8mE1 GLU 5205 HA 0.08 0.18 1.01 -0.75 4.29 4.80 1x8mE1 GLU 5205 HB2 -0.23 0.03 -0.01 -0.04 2.09 1.84 1x8mE1 GLU 5205 HB3 0.24 -0.03 -0.02 -0.04 1.99 2.14 1x8mE1 GLU 5205 HG2 0.12 -0.07 -0.12 -0.04 2.34 2.23 1x8mE1 GLU 5205 HG3 0.04 0.12 -0.62 -0.04 2.34 1.83 1x8mE1 VAL 5206 H 0.16 0.66 0.40 -0.55 8.24 8.91 1x8mE1 VAL 5206 HA 0.13 0.31 1.11 -0.75 4.13 4.93 1x8mE1 VAL 5206 HB 0.10 -0.06 0.05 -0.04 2.12 2.16 1x8mE1 VAL 5206 HG13 0.09 0.01 -0.20 -0.04 0.97 0.83 1x8mE1 VAL 5206 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1x8mE1 TYR 5207 H 0.17 0.45 0.30 -0.55 8.29 8.66 1x8mE1 TYR 5207 HA 0.06 0.32 1.18 -0.75 4.56 5.37 1x8mE1 TYR 5207 HB2 -0.30 -0.02 0.09 -0.04 3.06 2.79 1x8mE1 TYR 5207 HB3 -0.59 -0.01 -0.11 -0.04 2.98 2.23 1x8mE1 TYR 5207 HD2 -0.23 -0.13 -0.41 -0.04 7.15 6.34 1x8mE1 TYR 5207 HE2 -0.04 0.01 -0.14 -0.04 6.85 6.64 1x8mE1 PHE 5208 H 0.03 0.78 0.38 -0.55 8.34 8.97 1x8mE1 PHE 5208 HA -0.23 0.31 1.09 -0.75 4.62 5.03 1x8mE1 PHE 5208 HB2 -0.75 -0.01 -0.10 -0.04 3.15 2.25 1x8mE1 PHE 5208 HB3 -0.78 -0.06 0.16 -0.04 3.06 2.33 1x8mE1 PHE 5208 HD2 -0.47 -0.01 -0.22 -0.04 7.28 6.54 1x8mE1 PHE 5208 HE2 -0.44 -0.00 -0.25 -0.04 7.38 6.65 1x8mE1 PHE 5208 HZ -0.01 -0.06 -0.09 -0.04 7.32 7.13 1x8mE1 TYR 5209 H -0.33 0.60 0.35 -0.55 8.29 8.36 1x8mE1 TYR 5209 HA 0.03 0.25 1.04 -0.75 4.56 5.12 1x8mE1 TYR 5209 HB2 -0.19 0.04 0.04 -0.04 3.06 2.90 1x8mE1 TYR 5209 HB3 -0.15 -0.00 -0.04 -0.04 2.98 2.74 1x8mE1 TYR 5209 HD2 -0.00 0.06 -0.17 -0.04 7.15 7.00 1x8mE1 TYR 5209 HE2 -0.28 0.01 -0.20 -0.04 6.85 6.34 1x8mE1 PHE 5210 H -0.14 0.75 0.41 -0.55 8.34 8.80 1x8mE1 PHE 5210 HA -0.10 -0.14 0.61 -0.75 4.62 4.23 1x8mE1 PHE 5210 HB2 0.01 -0.10 0.19 -0.04 3.15 3.21 1x8mE1 PHE 5210 HB3 -0.46 0.12 -0.08 -0.04 3.06 2.60 1x8mE1 PHE 5210 HD2 -0.17 -0.04 -0.22 -0.04 7.28 6.81 1x8mE1 PHE 5210 HE2 0.02 -0.01 -0.17 -0.04 7.38 7.17 1x8mE1 PHE 5210 HZ -0.03 0.01 -0.18 -0.04 7.32 7.09 1x8mE1 ASN 5211 H 0.22 0.16 0.18 -0.55 8.53 8.55 1x8mE1 ASN 5211 HA 0.07 0.04 0.32 -0.75 4.76 4.44 1x8mE1 ASN 5211 HB2 -0.28 -0.01 -0.10 -0.04 2.88 2.44 1x8mE1 ASN 5211 HB3 -0.33 0.10 0.24 -0.04 2.79 2.76 1x8mE1 ASN 5211 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1x8mE1 ASN 5211 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 1x8mE1 MET 5212 H 0.03 0.00 -0.15 -0.55 8.47 7.81 1x8mE1 MET 5212 HA 0.01 0.24 0.84 -0.75 4.52 4.86 1x8mE1 MET 5212 HB2 0.00 -0.04 -0.03 -0.04 2.15 2.04 1x8mE1 MET 5212 HB3 -0.02 -0.02 -0.03 -0.04 2.03 1.92 1x8mE1 MET 5212 HG2 0.04 0.11 -0.10 -0.04 2.63 2.64 1x8mE1 MET 5212 HG3 -0.02 -0.07 -0.38 -0.04 2.56 2.05 1x8mE1 MET 5212 HE3 -0.10 -0.02 -0.25 -0.04 2.10 1.70 1x8mE1 ASP 5213 H 0.01 0.12 0.11 -0.55 8.40 8.09 1x8mE1 ASP 5213 HA 0.02 0.10 0.37 -0.75 4.63 4.36 1x8mE1 ASP 5213 HB2 0.01 -0.10 0.01 -0.04 2.71 2.58 1x8mE1 ASP 5213 HB3 0.01 -0.07 0.17 -0.04 2.70 2.77 1x8mE1 ASP 5214 H 0.02 0.07 0.16 -0.55 8.40 8.10 1x8mE1 ASP 5214 HA 0.04 0.20 0.57 -0.75 4.63 4.68 1x8mE1 ASP 5214 HB2 0.02 -0.09 0.19 -0.04 2.71 2.79 1x8mE1 ASP 5214 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1x8mE1 ASP 5215 H 0.02 0.01 0.08 -0.55 8.40 7.96 1x8mE1 ASP 5215 HA 0.03 0.09 0.39 -0.75 4.63 4.39 1x8mE1 ASP 5215 HB2 0.02 0.05 -0.00 -0.04 2.71 2.73 1x8mE1 ASP 5215 HB3 0.02 0.00 0.11 -0.04 2.70 2.78 1x8mE1 ALA 5216 H 0.01 -0.17 -0.72 -0.55 8.40 6.98 1x8mE1 ALA 5216 HA -0.02 0.02 0.22 -0.75 4.34 3.80 1x8mE1 ALA 5216 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.34 1x8mE1 CYS 5217 H -0.13 0.13 0.24 -0.55 8.50 8.19 1x8mE1 CYS 5217 HA -0.33 0.14 0.42 -0.75 4.58 4.06 1x8mE1 CYS 5217 HB2 -0.77 0.00 0.06 -0.04 2.97 2.22 1x8mE1 CYS 5217 HB3 -0.26 0.38 -0.19 -0.04 2.97 2.86 1x8mE1 VAL 5218 H -0.54 0.67 0.36 -0.55 8.24 8.18 1x8mE1 VAL 5218 HA -0.42 0.23 1.11 -0.75 4.13 4.29 1x8mE1 VAL 5218 HB -0.90 0.01 -0.00 -0.04 2.12 1.18 1x8mE1 VAL 5218 HG13 -0.90 -0.00 -0.46 -0.04 0.97 -0.44 1x8mE1 VAL 5218 HG23 -1.02 -0.02 -0.31 -0.04 0.95 -0.44 1x8mE1 PHE 5219 H -0.15 0.95 0.33 -0.55 8.34 8.91 1x8mE1 PHE 5219 HA -0.23 0.09 0.71 -0.75 4.62 4.44 1x8mE1 PHE 5219 HB2 -0.36 0.04 0.21 -0.04 3.15 3.00 1x8mE1 PHE 5219 HB3 -0.32 -0.00 -0.04 -0.04 3.06 2.66 1x8mE1 PHE 5219 HD2 -0.62 0.06 -0.10 -0.04 7.28 6.58 1x8mE1 PHE 5219 HE2 -0.25 -0.00 -0.11 -0.04 7.38 6.97 1x8mE1 PHE 5219 HZ -0.14 -0.00 -0.09 -0.04 7.32 7.05 1x8mE1 HIS 5220 H -0.06 0.62 0.21 -0.55 8.41 8.63 1x8mE1 HIS 5220 HA -0.11 0.12 0.83 -0.75 4.63 4.71 1x8mE1 HIS 5220 HB2 -0.08 -0.02 -0.01 -0.04 3.26 3.11 1x8mE1 HIS 5220 HB3 -0.05 -0.05 0.15 -0.04 3.20 3.20 1x8mE1 HIS 5220 HD2 -0.09 -0.12 -0.38 -0.04 6.97 6.33 1x8mE1 HIS 5220 HE1 -0.83 -0.01 -0.17 -0.04 7.75 6.69 1x8mE1 MET 5221 H -0.37 0.81 0.34 -0.55 8.47 8.71 1x8mE1 MET 5221 HA 0.00 0.17 0.70 -0.75 4.52 4.64 1x8mE1 MET 5221 HB2 -0.10 -0.17 0.08 -0.04 2.15 1.92 1x8mE1 MET 5221 HB3 -0.01 0.02 -0.06 -0.04 2.03 1.95 1x8mE1 MET 5221 HG2 0.00 0.04 -0.19 -0.04 2.63 2.44 1x8mE1 MET 5221 HG3 0.16 -0.05 -0.13 -0.04 2.56 2.49 1x8mE1 MET 5221 HE3 0.02 0.02 -0.16 -0.04 2.10 1.94 1x8mE1 MET 5222 H -0.01 0.74 0.41 -0.55 8.47 9.06 1x8mE1 MET 5222 HA -0.08 0.43 0.77 -0.75 4.52 4.89 1x8mE1 MET 5222 HB2 -0.19 -0.12 0.17 -0.04 2.15 1.96 1x8mE1 MET 5222 HB3 -0.02 0.08 -0.23 -0.04 2.03 1.82 1x8mE1 MET 5222 HG2 -0.03 0.03 -0.25 -0.04 2.63 2.34 1x8mE1 MET 5222 HG3 -0.06 -0.06 -0.32 -0.04 2.56 2.08 1x8mE1 MET 5222 HE3 -0.59 -0.02 -0.03 -0.04 2.10 1.42 1x8mE1 GLY 5223 H -0.02 0.10 0.16 -0.55 8.43 8.12 1x8mE1 GLY 5223 HA2 0.47 -0.04 0.34 -0.51 4.01 4.28 1x8mE1 GLY 5223 HA3 0.14 0.33 0.78 -0.51 4.01 4.75 1x8mE1 GLN 5224 H 0.20 0.09 0.10 -0.55 8.47 8.32 1x8mE1 GLN 5224 HA 0.23 0.37 0.53 -0.75 4.36 4.75 1x8mE1 GLN 5224 HB2 0.04 -0.21 0.06 -0.04 2.15 2.00 1x8mE1 GLN 5224 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1x8mE1 GLN 5224 HG2 0.06 0.10 0.07 -0.04 2.40 2.58 1x8mE1 GLN 5224 HG3 -0.03 -0.01 0.12 -0.04 2.39 2.43 1x8mE1 GLN 5224 HE21 -0.11 -0.01 -0.07 -0.04 6.97 6.73 1x8mE1 GLN 5224 HE22 -0.15 0.09 -0.01 -0.04 7.69 7.58 1x8mE1 PRO 5225 HA 0.01 0.11 0.26 -0.51 4.44 4.31 1x8mE1 PRO 5225 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1x8mE1 PRO 5225 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1x8mE1 PRO 5225 HG2 0.02 -0.04 0.02 -0.04 2.03 1.99 1x8mE1 PRO 5225 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1x8mE1 PRO 5225 HD2 0.08 0.04 0.22 -0.04 3.68 3.97 1x8mE1 PRO 5225 HD3 0.06 0.24 0.17 -0.04 3.65 4.07 1x8mE1 GLN 5226 H 0.03 -0.05 -0.57 -0.55 8.47 7.32 1x8mE1 GLN 5226 HA 0.01 0.23 0.88 -0.75 4.36 4.73 1x8mE1 GLN 5226 HB2 0.01 -0.05 -0.02 -0.04 2.15 2.06 1x8mE1 GLN 5226 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1x8mE1 GLN 5226 HG2 0.01 -0.06 -0.13 -0.04 2.40 2.18 1x8mE1 GLN 5226 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.31 1x8mE1 GLN 5226 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.85 1x8mE1 GLN 5226 HE22 0.00 -0.06 -0.23 -0.04 7.69 7.35 1x8mE1 GLU 5227 H 0.03 0.14 -0.16 -0.55 8.60 8.06 1x8mE1 GLU 5227 HA 0.02 0.22 0.87 -0.75 4.29 4.65 1x8mE1 GLU 5227 HB2 0.01 -0.15 0.17 -0.04 2.09 2.08 1x8mE1 GLU 5227 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 1x8mE1 GLU 5227 HG2 -0.00 -0.06 -0.18 -0.04 2.34 2.06 1x8mE1 GLU 5227 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 1x8mE1 THR 5228 H 0.03 0.14 -0.33 -0.55 8.28 7.56 1x8mE1 THR 5228 HA 0.05 0.20 0.64 -0.75 4.39 4.52 1x8mE1 THR 5228 HB 0.03 0.06 0.01 -0.04 4.32 4.39 1x8mE1 THR 5228 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.96 1x8mE1 ARG 5229 H 0.02 0.60 0.32 -0.55 8.46 8.86 1x8mE1 ARG 5229 HA -0.05 0.13 0.78 -0.75 4.34 4.44 1x8mE1 ARG 5229 HB2 -0.01 -0.04 -0.12 -0.04 1.90 1.69 1x8mE1 ARG 5229 HB3 -0.08 -0.04 0.10 -0.04 1.80 1.74 1x8mE1 ARG 5229 HG2 0.03 0.05 -0.27 -0.04 1.67 1.44 1x8mE1 ARG 5229 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 1x8mE1 ARG 5229 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1x8mE1 ARG 5229 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 1x8mE1 HIS 5230 H -0.35 0.19 0.17 -0.55 8.41 7.88 1x8mE1 HIS 5230 HA 0.02 0.49 1.02 -0.75 4.63 5.41 1x8mE1 HIS 5230 HB2 0.11 -0.04 -0.19 -0.04 3.26 3.10 1x8mE1 HIS 5230 HB3 0.07 0.02 -0.30 -0.04 3.20 2.95 1x8mE1 HIS 5230 HD2 0.07 0.04 -0.12 -0.04 6.97 6.91 1x8mE1 HIS 5230 HE1 0.16 -0.03 -0.06 -0.04 7.75 7.77 1x8mE1 ILE 5231 H 0.14 0.60 0.24 -0.55 8.25 8.68 1x8mE1 ILE 5231 HA 0.08 0.10 0.88 -0.75 4.18 4.49 1x8mE1 ILE 5231 HB 0.06 0.02 0.05 -0.04 1.89 1.98 1x8mE1 ILE 5231 HG12 0.07 -0.02 -0.16 -0.04 1.49 1.35 1x8mE1 ILE 5231 HG13 0.05 -0.05 -0.49 -0.04 1.21 0.68 1x8mE1 ILE 5231 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1x8mE1 ILE 5231 HD13 0.05 0.01 -0.16 -0.04 0.88 0.74 1x8mE1 VAL 5232 H -0.01 0.11 0.08 -0.55 8.24 7.87 1x8mE1 VAL 5232 HA -0.59 0.15 0.62 -0.75 4.13 3.55 1x8mE1 VAL 5232 HB -0.14 -0.03 0.10 -0.04 2.12 2.01 1x8mE1 VAL 5232 HG13 -0.64 0.00 -0.15 -0.04 0.97 0.14 1x8mE1 VAL 5232 HG23 -0.25 -0.01 -0.02 -0.04 0.95 0.64 1x8mE1 MET 5233 H -0.48 0.67 0.43 -0.55 8.47 8.54 1x8mE1 MET 5233 HA -0.12 0.16 1.09 -0.75 4.52 4.90 1x8mE1 MET 5233 HB2 -0.25 -0.02 0.08 -0.04 2.15 1.92 1x8mE1 MET 5233 HB3 -0.04 0.07 -0.06 -0.04 2.03 1.96 1x8mE1 MET 5233 HG2 -0.03 0.03 -0.26 -0.04 2.63 2.33 1x8mE1 MET 5233 HG3 -0.08 0.10 -0.54 -0.04 2.56 2.00 1x8mE1 MET 5233 HE3 0.06 0.02 -0.34 -0.04 2.10 1.80 1x8mE1 HIS 5234 H 0.06 0.16 0.11 -0.55 8.41 8.19 1x8mE1 HIS 5234 HA -0.12 0.15 0.80 -0.75 4.63 4.71 1x8mE1 HIS 5234 HB2 -0.04 0.04 0.05 -0.04 3.26 3.27 1x8mE1 HIS 5234 HB3 -0.04 -0.01 0.15 -0.04 3.20 3.26 1x8mE1 HIS 5234 HD2 -0.06 0.30 0.06 -0.04 6.97 7.22 1x8mE1 HIS 5234 HE1 -0.08 -0.04 -0.10 -0.04 7.75 7.48 1x8mE1 ASN 5235 H 0.08 0.19 0.06 -0.55 8.53 8.31 1x8mE1 ASN 5235 HA 0.01 -0.06 0.27 -0.75 4.76 4.22 1x8mE1 ASN 5235 HB2 0.04 0.17 0.07 -0.04 2.88 3.13 1x8mE1 ASN 5235 HB3 0.07 -0.00 0.09 -0.04 2.79 2.90 1x8mE1 ASN 5235 HD21 0.13 -0.08 0.00 -0.04 7.03 7.05 1x8mE1 ASN 5235 HD22 0.09 0.02 -0.05 -0.04 7.74 7.76 1x8mE1 GLU 5236 H -0.04 0.15 0.32 -0.55 8.60 8.48 1x8mE1 GLU 5236 HA -0.37 0.18 0.54 -0.75 4.29 3.88 1x8mE1 GLU 5236 HB2 0.16 0.07 -0.30 -0.04 2.09 1.99 1x8mE1 GLU 5236 HB3 0.24 -0.10 0.28 -0.04 1.99 2.37 1x8mE1 GLU 5236 HG2 0.69 -0.02 0.02 -0.04 2.34 2.99 1x8mE1 GLU 5236 HG3 0.27 -0.07 0.12 -0.04 2.34 2.62 1x8mE1 GLN 5237 H -0.13 0.27 0.26 -0.55 8.47 8.32 1x8mE1 GLN 5237 HA 0.10 0.20 0.80 -0.75 4.36 4.70 1x8mE1 GLN 5237 HB2 0.04 -0.07 -0.00 -0.04 2.15 2.08 1x8mE1 GLN 5237 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 1x8mE1 GLN 5237 HG2 0.06 0.28 -0.04 -0.04 2.40 2.67 1x8mE1 GLN 5237 HG3 0.06 0.15 -0.62 -0.04 2.39 1.93 1x8mE1 GLN 5237 HE21 0.06 -0.11 0.03 -0.04 6.97 6.91 1x8mE1 GLN 5237 HE22 0.04 0.25 0.10 -0.04 7.69 8.04 1x8mE1 ALA 5238 H 0.08 0.42 0.28 -0.55 8.40 8.63 1x8mE1 ALA 5238 HA 0.02 0.37 1.11 -0.75 4.34 5.09 1x8mE1 ALA 5238 HB3 0.16 -0.03 -0.09 -0.04 1.41 1.41 1x8mE1 VAL 5239 H -0.04 0.40 0.32 -0.55 8.24 8.37 1x8mE1 VAL 5239 HA 0.00 0.46 1.09 -0.75 4.13 4.94 1x8mE1 VAL 5239 HB -0.25 0.07 -0.22 -0.04 2.12 1.68 1x8mE1 VAL 5239 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.62 1x8mE1 VAL 5239 HG23 -0.62 -0.04 -0.04 -0.04 0.95 0.22 1x8mE1 ILE 5240 H 0.11 0.56 0.30 -0.55 8.25 8.67 1x8mE1 ILE 5240 HA 0.04 0.07 0.70 -0.75 4.18 4.24 1x8mE1 ILE 5240 HB 0.25 -0.03 0.17 -0.04 1.89 2.25 1x8mE1 ILE 5240 HG12 0.07 0.18 0.06 -0.04 1.49 1.76 1x8mE1 ILE 5240 HG13 0.04 0.02 0.00 -0.04 1.21 1.24 1x8mE1 ILE 5240 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 1x8mE1 ILE 5240 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.66 1x8mE1 SER 5241 H -0.02 0.85 0.36 -0.55 8.46 9.10 1x8mE1 SER 5241 HA -0.19 0.14 0.92 -0.75 4.49 4.61 1x8mE1 SER 5241 HB2 -0.11 -0.03 -0.07 -0.04 3.95 3.69 1x8mE1 SER 5241 HB3 -0.14 0.04 0.18 -0.04 3.93 3.97 1x8mE1 PRO 5242 HA -0.19 0.02 0.44 -0.51 4.44 4.20 1x8mE1 PRO 5242 HB2 -1.19 -0.11 0.02 -0.04 2.28 0.96 1x8mE1 PRO 5242 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 1x8mE1 PRO 5242 HG2 -1.60 -0.06 0.02 -0.04 2.03 0.35 1x8mE1 PRO 5242 HG3 -0.54 0.05 0.04 -0.04 2.03 1.54 1x8mE1 PRO 5242 HD2 -0.48 0.17 0.27 -0.04 3.68 3.60 1x8mE1 PRO 5242 HD3 -0.01 0.20 -0.04 -0.04 3.65 3.76 1x8mE1 SER 5243 H -0.18 0.05 0.14 -0.55 8.46 7.93 1x8mE1 SER 5243 HA -0.04 0.30 0.17 -0.75 4.49 4.16 1x8mE1 SER 5243 HB2 0.07 -0.13 0.09 -0.04 3.95 3.93 1x8mE1 SER 5243 HB3 0.05 0.09 -0.01 -0.04 3.93 4.02 1x8mE1 TRP 5244 H -0.51 -0.04 -0.18 -0.55 7.97 6.69 1x8mE1 TRP 5244 HA 0.02 0.17 0.49 -0.75 4.62 4.55 1x8mE1 TRP 5244 HB2 -0.00 -0.04 0.12 -0.04 3.23 3.27 1x8mE1 TRP 5244 HB3 -0.00 -0.02 0.08 -0.04 3.23 3.24 1x8mE1 TRP 5244 HD1 -0.00 -0.00 0.03 -0.04 7.22 7.21 1x8mE1 TRP 5244 HE1 0.07 0.23 0.05 -0.04 10.20 10.51 1x8mE1 TRP 5244 HE3 -0.00 0.04 -0.62 -0.04 7.59 6.97 1x8mE1 TRP 5244 HZ2 0.19 0.10 -0.10 -0.04 7.44 7.58 1x8mE1 TRP 5244 HZ3 -0.04 -0.11 -0.04 -0.04 7.13 6.90 1x8mE1 TRP 5244 HH2 -0.00 0.05 -0.03 -0.04 7.19 7.16 1x8mE1 SER 5245 H -0.42 0.48 -0.54 -0.55 8.46 7.44 1x8mE1 SER 5245 HA 0.13 0.18 0.65 -0.75 4.49 4.70 1x8mE1 SER 5245 HB2 -0.79 -0.19 -0.03 -0.04 3.95 2.90 1x8mE1 SER 5245 HB3 -0.55 0.16 -0.02 -0.04 3.93 3.48 1x8mE1 ILE 5246 H -0.03 0.27 0.14 -0.55 8.25 8.08 1x8mE1 ILE 5246 HA -0.35 0.13 0.69 -0.75 4.18 3.89 1x8mE1 ILE 5246 HB -0.09 0.01 -0.15 -0.04 1.89 1.62 1x8mE1 ILE 5246 HG12 -0.00 0.29 -0.11 -0.04 1.49 1.63 1x8mE1 ILE 5246 HG13 -0.03 -0.05 -0.12 -0.04 1.21 0.96 1x8mE1 ILE 5246 HG23 -0.16 -0.04 -0.01 -0.04 0.93 0.69 1x8mE1 ILE 5246 HD13 -0.06 0.00 -0.17 -0.04 0.88 0.61 1x8mE1 HIS 5247 H -0.55 0.07 0.05 -0.55 8.41 7.43 1x8mE1 HIS 5247 HA -0.33 0.48 0.93 -0.75 4.63 4.95 1x8mE1 HIS 5247 HB2 -0.43 -0.05 0.13 -0.04 3.26 2.86 1x8mE1 HIS 5247 HB3 -0.31 0.04 -0.05 -0.04 3.20 2.84 1x8mE1 HIS 5247 HD2 0.20 -0.05 -0.24 -0.04 6.97 6.84 1x8mE1 HIS 5247 HE1 -0.02 0.21 0.13 -0.04 7.75 8.03 1x8mE1 SER 5248 H -0.18 0.17 0.00 -0.55 8.46 7.91 1x8mE1 SER 5248 HA 0.05 0.17 0.65 -0.75 4.49 4.60 1x8mE1 SER 5248 HB2 0.08 -0.02 -0.01 -0.04 3.95 3.96 1x8mE1 SER 5248 HB3 0.28 0.00 0.02 -0.04 3.93 4.19 1x8mE1 GLY 5249 H 0.12 0.14 0.16 -0.55 8.43 8.31 1x8mE1 GLY 5249 HA2 -0.22 0.30 0.86 -0.51 4.01 4.44 1x8mE1 GLY 5249 HA3 -0.15 0.03 0.19 -0.51 4.01 3.57 1x8mE1 VAL 5250 H -0.39 0.56 0.28 -0.55 8.24 8.14 1x8mE1 VAL 5250 HA -0.79 0.45 1.18 -0.75 4.13 4.22 1x8mE1 VAL 5250 HB -0.64 -0.07 -0.03 -0.04 2.12 1.35 1x8mE1 VAL 5250 HG13 -1.78 0.01 -0.06 -0.04 0.97 -0.89 1x8mE1 VAL 5250 HG23 -1.47 0.02 -0.09 -0.04 0.95 -0.63 1x8mE1 GLY 5251 H -0.20 0.52 0.31 -0.55 8.43 8.52 1x8mE1 GLY 5251 HA2 -0.26 0.16 1.16 -0.51 4.01 4.56 1x8mE1 GLY 5251 HA3 -0.10 0.14 0.39 -0.51 4.01 3.93 1x8mE1 THR 5252 H -0.10 0.56 0.37 -0.55 8.28 8.57 1x8mE1 THR 5252 HA -0.04 0.06 0.49 -0.75 4.39 4.15 1x8mE1 THR 5252 HB -0.04 -0.16 0.15 -0.04 4.32 4.24 1x8mE1 THR 5252 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 1x8mE1 LYS 5253 H -0.01 0.20 0.02 -0.55 8.42 8.08 1x8mE1 LYS 5253 HA 0.01 0.14 0.56 -0.75 4.32 4.27 1x8mE1 LYS 5253 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 1x8mE1 LYS 5253 HB3 0.01 -0.06 0.17 -0.04 1.79 1.87 1x8mE1 LYS 5253 HG2 0.00 0.15 -0.01 -0.04 1.46 1.56 1x8mE1 LYS 5253 HG3 -0.00 -0.10 -0.45 -0.04 1.46 0.86 1x8mE1 LYS 5253 HD2 0.00 -0.12 -0.02 -0.04 1.69 1.52 1x8mE1 LYS 5253 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1x8mE1 LYS 5253 HE2 0.00 0.07 -0.03 -0.04 2.99 2.99 1x8mE1 LYS 5253 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1x8mE1 ALA 5254 H 0.01 -0.01 0.15 -0.55 8.40 8.00 1x8mE1 ALA 5254 HA -0.03 0.27 0.45 -0.75 4.34 4.28 1x8mE1 ALA 5254 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 1x8mE1 TYR 5255 H -0.34 0.33 0.28 -0.55 8.29 8.01 1x8mE1 TYR 5255 HA -0.08 0.18 0.55 -0.75 4.56 4.45 1x8mE1 TYR 5255 HB2 -0.05 0.03 0.05 -0.04 3.06 3.05 1x8mE1 TYR 5255 HB3 -0.09 0.04 -0.21 -0.04 2.98 2.68 1x8mE1 TYR 5255 HD2 0.13 0.17 -0.27 -0.04 7.15 7.14 1x8mE1 TYR 5255 HE2 0.12 0.06 -0.17 -0.04 6.85 6.81 1x8mE1 THR 5256 H -0.11 0.51 0.32 -0.55 8.28 8.45 1x8mE1 THR 5256 HA -0.09 0.21 1.08 -0.75 4.39 4.83 1x8mE1 THR 5256 HB -0.18 -0.04 0.16 -0.04 4.32 4.22 1x8mE1 THR 5256 HG23 -0.28 0.01 -0.06 -0.04 1.22 0.85 1x8mE1 PHE 5257 H -0.23 0.63 0.39 -0.55 8.34 8.58 1x8mE1 PHE 5257 HA 0.18 0.17 0.85 -0.75 4.62 5.07 1x8mE1 PHE 5257 HB2 -0.11 0.09 -0.02 -0.04 3.15 3.07 1x8mE1 PHE 5257 HB3 0.40 -0.03 -0.22 -0.04 3.06 3.16 1x8mE1 PHE 5257 HD2 0.29 0.03 -0.39 -0.04 7.28 7.17 1x8mE1 PHE 5257 HE2 0.18 -0.01 -0.17 -0.04 7.38 7.34 1x8mE1 PHE 5257 HZ 0.27 0.04 -0.10 -0.04 7.32 7.48 1x8mE1 ILE 5258 H 0.25 0.62 0.42 -0.55 8.25 8.99 1x8mE1 ILE 5258 HA -0.18 0.30 1.14 -0.75 4.18 4.69 1x8mE1 ILE 5258 HB -0.21 -0.08 0.13 -0.04 1.89 1.69 1x8mE1 ILE 5258 HG12 0.12 -0.05 -0.08 -0.04 1.49 1.45 1x8mE1 ILE 5258 HG13 -0.20 -0.02 -0.05 -0.04 1.21 0.90 1x8mE1 ILE 5258 HG23 -0.14 0.02 -0.11 -0.04 0.93 0.66 1x8mE1 ILE 5258 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.57 1x8mE1 TRP 5259 H -0.85 0.48 0.38 -0.55 7.97 7.43 1x8mE1 TRP 5259 HA -0.20 0.37 1.18 -0.75 4.62 5.22 1x8mE1 TRP 5259 HB2 -0.31 0.05 -0.02 -0.04 3.23 2.92 1x8mE1 TRP 5259 HB3 -0.38 0.01 -0.07 -0.04 3.23 2.76 1x8mE1 TRP 5259 HD1 -0.22 0.03 -0.22 -0.04 7.22 6.77 1x8mE1 TRP 5259 HE1 -0.23 -0.03 -0.35 -0.04 10.20 9.55 1x8mE1 TRP 5259 HE3 -0.19 0.11 -0.48 -0.04 7.59 6.99 1x8mE1 TRP 5259 HZ2 -0.48 -0.02 -0.27 -0.04 7.44 6.63 1x8mE1 TRP 5259 HZ3 -0.27 0.04 -0.44 -0.04 7.13 6.42 1x8mE1 TRP 5259 HH2 -0.50 0.02 -0.29 -0.04 7.19 6.38 1x8mE1 GLY 5260 H 0.16 0.59 0.43 -0.55 8.43 9.07 1x8mE1 GLY 5260 HA2 0.04 0.33 1.05 -0.51 4.01 4.92 1x8mE1 GLY 5260 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1x8mE1 MET 5261 H 0.15 0.43 0.39 -0.55 8.47 8.89 1x8mE1 MET 5261 HA 0.10 0.14 0.71 -0.75 4.52 4.72 1x8mE1 MET 5261 HB2 0.13 0.09 0.06 -0.04 2.15 2.39 1x8mE1 MET 5261 HB3 0.18 0.06 -0.02 -0.04 2.03 2.20 1x8mE1 MET 5261 HG2 0.44 -0.03 -0.24 -0.04 2.63 2.77 1x8mE1 MET 5261 HG3 0.24 -0.04 -0.14 -0.04 2.56 2.58 1x8mE1 MET 5261 HE3 0.19 0.01 -0.30 -0.04 2.10 1.96 1x8mE1 VAL 5262 H 0.06 0.64 0.31 -0.55 8.24 8.71 1x8mE1 VAL 5262 HA 0.05 0.19 0.53 -0.75 4.13 4.15 1x8mE1 VAL 5262 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1x8mE1 VAL 5262 HG13 0.01 -0.02 -0.40 -0.04 0.97 0.53 1x8mE1 VAL 5262 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 1x8mE1 GLY 5263 H 0.03 0.20 0.07 -0.55 8.43 8.19 1x8mE1 GLY 5263 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 1x8mE1 GLY 5263 HA3 0.05 0.13 0.74 -0.51 4.01 4.41 1x8mE1 GLU 5264 H 0.04 0.12 0.16 -0.55 8.60 8.38 1x8mE1 GLU 5264 HA 0.04 0.28 1.10 -0.75 4.29 4.95 1x8mE1 GLU 5264 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 1x8mE1 GLU 5264 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1x8mE1 GLU 5264 HG2 0.04 -0.01 -0.11 -0.04 2.34 2.22 1x8mE1 GLU 5264 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1x8mE1 ASN 5265 H 0.05 -0.06 0.09 -0.55 8.53 8.07 1x8mE1 ASN 5265 HA 0.03 0.22 0.49 -0.75 4.76 4.76 1x8mE1 ASN 5265 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1x8mE1 ASN 5265 HB3 0.03 0.14 -0.29 -0.04 2.79 2.63 1x8mE1 ASN 5265 HD21 0.04 0.13 -0.03 -0.04 7.03 7.13 1x8mE1 ASN 5265 HD22 0.04 -0.21 0.01 -0.04 7.74 7.54 1x8mE1 GLN 5266 H 0.06 0.02 0.01 -0.55 8.47 8.02 1x8mE1 GLN 5266 HA 0.09 0.07 0.21 -0.75 4.36 3.97 1x8mE1 GLN 5266 HB2 0.03 0.13 -0.28 -0.04 2.15 1.99 1x8mE1 GLN 5266 HB3 0.05 -0.04 0.16 -0.04 2.02 2.15 1x8mE1 GLN 5266 HG2 0.04 0.25 -0.15 -0.04 2.40 2.50 1x8mE1 GLN 5266 HG3 0.03 -0.09 -0.15 -0.04 2.39 2.14 1x8mE1 GLN 5266 HE21 -0.04 0.07 -0.04 -0.04 6.97 6.92 1x8mE1 GLN 5266 HE22 0.00 -0.06 -0.13 -0.04 7.69 7.46 1x8mE1 VAL 5267 H 0.07 -0.03 -0.55 -0.55 8.24 7.18 1x8mE1 VAL 5267 HA 0.09 0.15 0.93 -0.75 4.13 4.53 1x8mE1 VAL 5267 HB 0.04 -0.06 0.05 -0.04 2.12 2.10 1x8mE1 VAL 5267 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1x8mE1 VAL 5267 HG23 0.03 0.08 -0.05 -0.04 0.95 0.97 1x8mE1 PHE 5268 H 0.21 0.20 -0.05 -0.55 8.34 8.15 1x8mE1 PHE 5268 HA -0.08 0.18 0.32 -0.75 4.62 4.28 1x8mE1 PHE 5268 HB2 -0.01 0.04 -0.12 -0.04 3.15 3.02 1x8mE1 PHE 5268 HB3 -0.03 0.01 -0.01 -0.04 3.06 2.98 1x8mE1 PHE 5268 HD2 -0.26 0.01 -0.11 -0.04 7.28 6.88 1x8mE1 PHE 5268 HE2 -0.54 0.01 -0.13 -0.04 7.38 6.68 1x8mE1 PHE 5268 HZ -0.82 0.01 -0.13 -0.04 7.32 6.34