============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 7 1.000 15.423 -2.784 45.996 -99.200 -91.000 PHE 10 1.000 5.796 1.877 44.062 -99.200 -91.000 HIS 21 0.900 -12.239 5.086 28.933 -99.200 -91.000 PHE 23 1.000 -8.289 5.401 34.688 -99.200 -91.000 TYR 34 0.840 16.031 5.588 54.812 -99.200 -91.000 PHE 37 1.000 17.495 6.035 43.117 -99.200 -91.000 PHE 52 1.000 -7.353 9.297 30.943 -99.200 -91.000 TRP 54 1.040 1.001 7.517 32.610 -99.200 -91.000 TRP6 54 1.020 -0.174 5.529 33.012 -99.200 -91.000 PHE 61 1.000 -0.425 5.154 38.875 -99.200 -91.000 TYR 65 0.840 10.140 4.337 47.441 -99.200 -91.000 HIS 68 0.900 11.546 14.183 53.923 -99.200 -91.000 TYR 75 0.840 2.870 13.680 58.724 -99.200 -91.000 PHE 76 1.000 5.397 12.790 53.241 -99.200 -91.000 PHE 80 1.000 4.995 4.015 55.172 -99.200 -91.000 PHE 84 1.000 2.092 8.652 53.255 -99.200 -91.000 TRP 86 1.040 -1.124 10.488 48.519 -99.200 -91.000 TRP6 86 1.020 -1.986 11.071 46.405 -99.200 -91.000 PHE 92 1.000 -4.866 19.259 35.342 -99.200 -91.000 PHE 111 1.000 7.284 1.819 51.588 -99.200 -91.000 TYR 113 0.840 2.808 3.487 47.412 -99.200 -91.000 PHE 122 1.000 -8.862 16.934 32.719 -99.200 -91.000 TRP 136 1.040 3.279 16.019 35.186 -99.200 -91.000 TRP6 136 1.020 1.619 17.667 35.405 -99.200 -91.000 TYR 144 0.840 0.400 25.254 54.140 -99.200 -91.000 HIS 165 0.900 6.148 24.811 29.418 -99.200 -91.000 TYR 166 0.840 -3.816 21.650 30.761 -99.200 -91.000 TYR 174 0.840 1.254 14.811 50.643 -99.200 -91.000 TYR 186 0.840 9.413 19.329 54.229 -99.200 -91.000 HIS 197 0.900 5.226 6.089 25.243 -99.200 -91.000 TYR 201 0.840 1.883 7.371 26.222 -99.200 -91.000 TYR 207 0.840 14.718 8.360 38.139 -99.200 -91.000 HIS 214 0.900 15.189 23.561 56.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5oA1 MET 5 HA 0.01 -0.06 0.09 -0.75 4.52 3.80 2h5oA1 ALA 6 H 0.00 0.03 0.04 -0.55 8.40 7.93 2h5oA1 ALA 6 HA 0.03 -0.01 0.26 -0.75 4.34 3.86 2h5oA1 ALA 6 HB3 0.02 -0.01 0.01 -0.04 1.41 1.40 2h5oA1 ILE 7 H 0.05 0.08 0.16 -0.55 8.25 7.99 2h5oA1 ILE 7 HA 0.01 0.11 0.36 -0.75 4.18 3.91 2h5oA1 ILE 7 HB 0.08 -0.02 0.11 -0.04 1.89 2.01 2h5oA1 ILE 7 HG12 0.04 -0.01 0.03 -0.04 1.49 1.51 2h5oA1 ILE 7 HG13 0.04 0.04 0.09 -0.04 1.21 1.34 2h5oA1 ILE 7 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.76 2h5oA1 ILE 7 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 2h5oA1 ILE 8 H 0.09 0.05 -0.08 -0.55 8.25 7.75 2h5oA1 ILE 8 HA -0.09 0.11 0.75 -0.75 4.18 4.19 2h5oA1 ILE 8 HB 0.12 -0.04 0.10 -0.04 1.89 2.02 2h5oA1 ILE 8 HG12 -0.08 0.01 -0.09 -0.04 1.49 1.30 2h5oA1 ILE 8 HG13 0.06 -0.08 -0.12 -0.04 1.21 1.03 2h5oA1 ILE 8 HG23 -0.08 0.04 -0.13 -0.04 0.93 0.71 2h5oA1 ILE 8 HD13 0.12 0.01 0.01 -0.04 0.88 0.98 2h5oA1 LYS 9 H -0.05 0.16 0.10 -0.55 8.42 8.07 2h5oA1 LYS 9 HA 0.08 0.11 0.49 -0.75 4.32 4.24 2h5oA1 LYS 9 HB2 0.01 0.24 0.14 -0.04 1.87 2.22 2h5oA1 LYS 9 HB3 0.06 -0.17 0.20 -0.04 1.79 1.84 2h5oA1 LYS 9 HG2 -0.03 0.09 0.05 -0.04 1.46 1.52 2h5oA1 LYS 9 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 2h5oA1 LYS 9 HD2 0.02 -0.11 -0.00 -0.04 1.69 1.56 2h5oA1 LYS 9 HD3 0.02 0.04 -0.34 -0.04 1.68 1.36 2h5oA1 LYS 9 HE2 -0.01 0.10 -0.04 -0.04 2.99 2.99 2h5oA1 LYS 9 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 2h5oA1 GLU 10 H 0.10 0.12 0.16 -0.55 8.60 8.44 2h5oA1 GLU 10 HA 0.31 0.07 0.46 -0.75 4.29 4.38 2h5oA1 GLU 10 HB2 0.13 -0.01 0.11 -0.04 2.09 2.28 2h5oA1 GLU 10 HB3 0.06 0.02 0.12 -0.04 1.99 2.15 2h5oA1 GLU 10 HG2 0.06 -0.01 0.13 -0.04 2.34 2.48 2h5oA1 GLU 10 HG3 0.11 0.02 0.00 -0.04 2.34 2.43 2h5oA1 PHE 11 H 0.19 0.10 -0.14 -0.55 8.34 7.94 2h5oA1 PHE 11 HA 0.06 0.33 0.95 -0.75 4.62 5.21 2h5oA1 PHE 11 HB2 0.05 -0.01 -0.01 -0.04 3.15 3.14 2h5oA1 PHE 11 HB3 0.03 -0.06 0.11 -0.04 3.06 3.10 2h5oA1 PHE 11 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 2h5oA1 PHE 11 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.31 2h5oA1 PHE 11 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2h5oA1 MET 12 H -0.35 0.62 0.35 -0.55 8.47 8.54 2h5oA1 MET 12 HA -0.32 0.15 0.93 -0.75 4.52 4.52 2h5oA1 MET 12 HB2 -0.06 -0.02 -0.04 -0.04 2.15 1.99 2h5oA1 MET 12 HB3 -0.25 0.05 0.01 -0.04 2.03 1.80 2h5oA1 MET 12 HG2 -0.12 0.09 -0.50 -0.04 2.63 2.06 2h5oA1 MET 12 HG3 -0.22 -0.02 -0.08 -0.04 2.56 2.20 2h5oA1 MET 12 HE3 -0.83 0.01 0.01 -0.04 2.10 1.25 2h5oA1 ARG 13 H -0.24 0.21 0.30 -0.55 8.46 8.17 2h5oA1 ARG 13 HA -0.12 0.25 1.13 -0.75 4.34 4.84 2h5oA1 ARG 13 HB2 -0.11 0.00 0.15 -0.04 1.90 1.91 2h5oA1 ARG 13 HB3 -0.11 0.09 0.25 -0.04 1.80 1.99 2h5oA1 ARG 13 HG2 -0.18 0.02 0.05 -0.04 1.67 1.52 2h5oA1 ARG 13 HG3 -0.28 -0.07 -0.03 -0.04 1.67 1.25 2h5oA1 ARG 13 HD2 -0.01 0.02 0.03 -0.04 3.22 3.23 2h5oA1 ARG 13 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 2h5oA1 PHE 14 H -0.22 0.60 0.42 -0.55 8.34 8.58 2h5oA1 PHE 14 HA -0.07 0.27 0.88 -0.75 4.62 4.95 2h5oA1 PHE 14 HB2 -0.47 0.10 -0.02 -0.04 3.15 2.72 2h5oA1 PHE 14 HB3 0.09 -0.04 -0.18 -0.04 3.06 2.89 2h5oA1 PHE 14 HD2 0.06 0.01 -0.47 -0.04 7.28 6.83 2h5oA1 PHE 14 HE2 0.02 -0.01 -0.24 -0.04 7.38 7.11 2h5oA1 PHE 14 HZ 0.13 0.06 -0.18 -0.04 7.32 7.29 2h5oA1 LYS 15 H 0.09 0.69 0.42 -0.55 8.42 9.06 2h5oA1 LYS 15 HA 0.09 0.22 1.11 -0.75 4.32 4.98 2h5oA1 LYS 15 HB2 0.05 -0.02 0.17 -0.04 1.87 2.04 2h5oA1 LYS 15 HB3 0.07 0.02 0.15 -0.04 1.79 1.99 2h5oA1 LYS 15 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.18 2h5oA1 LYS 15 HG3 0.02 -0.02 0.01 -0.04 1.46 1.42 2h5oA1 LYS 15 HD2 0.01 0.06 0.16 -0.04 1.69 1.88 2h5oA1 LYS 15 HD3 -0.03 0.13 0.20 -0.04 1.68 1.94 2h5oA1 LYS 15 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2h5oA1 LYS 15 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 2h5oA1 VAL 16 H 0.20 0.60 0.36 -0.55 8.24 8.85 2h5oA1 VAL 16 HA 0.27 0.36 1.03 -0.75 4.13 5.03 2h5oA1 VAL 16 HB 0.58 0.03 -0.27 -0.04 2.12 2.42 2h5oA1 VAL 16 HG13 0.44 -0.02 -0.24 -0.04 0.97 1.10 2h5oA1 VAL 16 HG23 0.48 -0.00 -0.24 -0.04 0.95 1.14 2h5oA1 ARG 17 H 0.19 0.60 0.40 -0.55 8.46 9.10 2h5oA1 ARG 17 HA 0.19 0.27 0.97 -0.75 4.34 5.02 2h5oA1 ARG 17 HB2 0.08 -0.02 0.21 -0.04 1.90 2.13 2h5oA1 ARG 17 HB3 0.09 0.01 0.11 -0.04 1.80 1.97 2h5oA1 MET 18 H 0.23 0.65 0.37 -0.55 8.47 9.16 2h5oA1 MET 18 HA 0.05 0.33 1.17 -0.75 4.52 5.32 2h5oA1 MET 18 HB2 0.20 0.02 -0.13 -0.04 2.15 2.19 2h5oA1 MET 18 HB3 0.40 -0.11 0.02 -0.04 2.03 2.29 2h5oA1 MET 18 HG2 0.01 -0.05 -0.64 -0.04 2.63 1.92 2h5oA1 MET 18 HG3 -0.04 0.06 -0.23 -0.04 2.56 2.31 2h5oA1 MET 18 HE3 -0.47 0.02 -0.21 -0.04 2.10 1.40 2h5oA1 GLU 19 H -0.05 0.65 0.43 -0.55 8.60 9.08 2h5oA1 GLU 19 HA -0.13 0.20 1.04 -0.75 4.29 4.64 2h5oA1 GLU 19 HB2 -0.09 -0.02 0.27 -0.04 2.09 2.22 2h5oA1 GLU 19 HB3 -0.11 0.02 0.13 -0.04 1.99 1.99 2h5oA1 GLU 19 HG2 -0.03 0.01 0.07 -0.04 2.34 2.35 2h5oA1 GLU 19 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2h5oA1 GLY 20 H -0.63 0.70 0.39 -0.55 8.43 8.35 2h5oA1 GLY 20 HA2 -0.26 0.28 0.99 -0.51 4.01 4.51 2h5oA1 GLY 20 HA3 -0.63 -0.04 0.27 -0.51 4.01 3.10 2h5oA1 SER 21 H -0.08 0.55 0.37 -0.55 8.46 8.75 2h5oA1 SER 21 HA 0.16 0.46 0.50 -0.75 4.49 4.86 2h5oA1 SER 21 HB2 0.06 -0.07 -0.33 -0.04 3.95 3.57 2h5oA1 SER 21 HB3 -0.03 0.05 -0.11 -0.04 3.93 3.80 2h5oA1 VAL 22 H 0.24 0.59 0.12 -0.55 8.24 8.64 2h5oA1 VAL 22 HA -0.01 0.17 0.90 -0.75 4.13 4.43 2h5oA1 VAL 22 HB -0.78 0.08 0.03 -0.04 2.12 1.41 2h5oA1 VAL 22 HG13 -0.50 -0.02 -0.20 -0.04 0.97 0.21 2h5oA1 VAL 22 HG23 -0.50 -0.01 -0.24 -0.04 0.95 0.16 2h5oA1 ASN 23 H 0.07 0.64 0.18 -0.55 8.53 8.87 2h5oA1 ASN 23 HA 0.06 -0.04 0.39 -0.75 4.76 4.42 2h5oA1 ASN 23 HB2 0.07 0.14 -0.15 -0.04 2.88 2.91 2h5oA1 ASN 23 HB3 0.07 0.05 0.25 -0.04 2.79 3.13 2h5oA1 ASN 23 HD21 0.12 0.41 0.04 -0.04 7.03 7.56 2h5oA1 ASN 23 HD22 0.08 0.04 0.00 -0.04 7.74 7.82 2h5oA1 GLY 24 H 0.07 0.07 -0.42 -0.55 8.43 7.60 2h5oA1 GLY 24 HA2 0.05 -0.01 0.20 -0.51 4.01 3.73 2h5oA1 GLY 24 HA3 0.06 0.11 0.41 -0.51 4.01 4.07 2h5oA1 HIS 25 H 0.22 0.57 -0.42 -0.55 8.41 8.23 2h5oA1 HIS 25 HA 0.11 0.09 0.65 -0.75 4.63 4.72 2h5oA1 HIS 25 HB2 0.14 0.04 0.09 -0.04 3.26 3.49 2h5oA1 HIS 25 HB3 0.25 -0.05 0.19 -0.04 3.20 3.55 2h5oA1 HIS 25 HD2 0.39 -0.15 -0.33 -0.04 6.97 6.84 2h5oA1 HIS 25 HE1 0.07 -0.02 -0.00 -0.04 7.75 7.76 2h5oA1 GLU 26 H -0.14 0.15 0.25 -0.55 8.60 8.32 2h5oA1 GLU 26 HA 0.01 0.22 0.80 -0.75 4.29 4.56 2h5oA1 GLU 26 HB2 -0.07 -0.05 0.15 -0.04 2.09 2.09 2h5oA1 GLU 26 HB3 -0.05 0.01 0.03 -0.04 1.99 1.95 2h5oA1 GLU 26 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 2h5oA1 GLU 26 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 2h5oA1 PHE 27 H -0.29 0.68 0.43 -0.55 8.34 8.61 2h5oA1 PHE 27 HA 0.08 0.08 0.42 -0.75 4.62 4.45 2h5oA1 PHE 27 HB2 0.18 0.09 0.14 -0.04 3.15 3.52 2h5oA1 PHE 27 HB3 0.28 0.12 -0.20 -0.04 3.06 3.22 2h5oA1 PHE 27 HD2 0.28 0.10 -0.37 -0.04 7.28 7.25 2h5oA1 PHE 27 HE2 0.13 -0.06 -0.35 -0.04 7.38 7.06 2h5oA1 PHE 27 HZ 0.10 -0.02 -0.26 -0.04 7.32 7.10 2h5oA1 GLU 28 H 0.26 0.50 0.39 -0.55 8.60 9.20 2h5oA1 GLU 28 HA 0.08 0.33 0.87 -0.75 4.29 4.81 2h5oA1 GLU 28 HB2 0.10 -0.12 0.09 -0.04 2.09 2.12 2h5oA1 GLU 28 HB3 0.09 0.08 0.14 -0.04 1.99 2.26 2h5oA1 GLU 28 HG2 -0.02 0.08 0.24 -0.04 2.34 2.60 2h5oA1 GLU 28 HG3 0.01 -0.09 -0.29 -0.04 2.34 1.94 2h5oA1 ILE 29 H 0.22 0.72 0.42 -0.55 8.25 9.07 2h5oA1 ILE 29 HA 0.24 0.22 1.06 -0.75 4.18 4.95 2h5oA1 ILE 29 HB 0.47 -0.05 0.01 -0.04 1.89 2.28 2h5oA1 ILE 29 HG12 0.41 0.02 -0.17 -0.04 1.49 1.71 2h5oA1 ILE 29 HG13 0.50 -0.04 -0.51 -0.04 1.21 1.11 2h5oA1 ILE 29 HG23 0.15 0.00 -0.26 -0.04 0.93 0.78 2h5oA1 ILE 29 HD13 0.33 -0.00 -0.21 -0.04 0.88 0.96 2h5oA1 GLU 30 H 0.13 0.61 0.44 -0.55 8.60 9.24 2h5oA1 GLU 30 HA 0.14 0.30 1.08 -0.75 4.29 5.07 2h5oA1 GLU 30 HB2 0.08 -0.04 0.17 -0.04 2.09 2.25 2h5oA1 GLU 30 HB3 0.08 0.05 0.15 -0.04 1.99 2.22 2h5oA1 GLU 30 HG2 0.09 0.08 0.14 -0.04 2.34 2.60 2h5oA1 GLU 30 HG3 0.10 -0.13 -0.32 -0.04 2.34 1.95 2h5oA1 GLY 31 H 0.13 0.70 0.48 -0.55 8.43 9.19 2h5oA1 GLY 31 HA2 0.02 0.13 0.83 -0.51 4.01 4.48 2h5oA1 GLY 31 HA3 0.03 0.00 0.50 -0.51 4.01 4.03 2h5oA1 GLU 32 H -0.04 0.59 0.48 -0.55 8.60 9.07 2h5oA1 GLU 32 HA -0.14 0.26 1.09 -0.75 4.29 4.74 2h5oA1 GLU 32 HB2 -0.11 0.00 0.06 -0.04 2.09 2.00 2h5oA1 GLU 32 HB3 -0.12 0.12 0.29 -0.04 1.99 2.23 2h5oA1 GLU 32 HG2 -0.02 0.07 -0.11 -0.04 2.34 2.23 2h5oA1 GLU 32 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 2h5oA1 GLY 33 H -0.77 0.61 0.48 -0.55 8.43 8.20 2h5oA1 GLY 33 HA2 -0.39 0.08 0.92 -0.51 4.01 4.11 2h5oA1 GLY 33 HA3 -1.45 0.09 0.47 -0.51 4.01 2.61 2h5oA1 GLU 34 H -0.18 0.62 0.51 -0.55 8.60 9.00 2h5oA1 GLU 34 HA -0.10 0.26 0.87 -0.75 4.29 4.57 2h5oA1 GLU 34 HB2 -0.11 -0.00 0.16 -0.04 2.09 2.09 2h5oA1 GLU 34 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 2h5oA1 GLU 34 HG2 0.04 -0.05 -0.03 -0.04 2.34 2.26 2h5oA1 GLU 34 HG3 0.21 -0.01 -0.20 -0.04 2.34 2.30 2h5oA1 GLY 35 H -0.04 0.50 0.44 -0.55 8.43 8.78 2h5oA1 GLY 35 HA2 0.05 -0.02 0.52 -0.51 4.01 4.05 2h5oA1 GLY 35 HA3 -0.06 0.18 0.62 -0.51 4.01 4.24 2h5oA1 ARG 36 H -0.40 0.56 0.24 -0.55 8.46 8.30 2h5oA1 ARG 36 HA 0.06 0.46 1.01 -0.75 4.34 5.11 2h5oA1 ARG 36 HB2 -0.67 -0.06 0.23 -0.04 1.90 1.36 2h5oA1 ARG 36 HB3 -0.00 -0.01 0.20 -0.04 1.80 1.95 2h5oA1 ARG 36 HG2 0.20 0.14 -0.04 -0.04 1.67 1.92 2h5oA1 ARG 36 HG3 -0.10 -0.08 -0.13 -0.04 1.67 1.32 2h5oA1 ARG 36 HD2 0.27 -0.02 -0.03 -0.04 3.22 3.40 2h5oA1 ARG 36 HD3 0.34 -0.02 0.01 -0.04 3.22 3.50 2h5oA1 PRO 37 HA -0.09 0.02 0.27 -0.51 4.44 4.13 2h5oA1 PRO 37 HB2 -0.63 0.03 -0.08 -0.04 2.28 1.56 2h5oA1 PRO 37 HB3 -0.53 0.20 -0.05 -0.04 2.02 1.60 2h5oA1 PRO 37 HG2 -0.21 0.16 -0.09 -0.04 2.03 1.85 2h5oA1 PRO 37 HG3 -0.65 -0.03 -0.14 -0.04 2.03 1.18 2h5oA1 PRO 37 HD2 0.03 0.21 0.02 -0.04 3.68 3.90 2h5oA1 PRO 37 HD3 0.00 0.18 -0.03 -0.04 3.65 3.77 2h5oA1 TYR 38 H 0.13 0.14 -0.20 -0.55 8.29 7.81 2h5oA1 TYR 38 HA 0.05 0.22 0.65 -0.75 4.56 4.73 2h5oA1 TYR 38 HB2 0.04 -0.03 0.02 -0.04 3.06 3.05 2h5oA1 TYR 38 HB3 0.04 0.00 0.09 -0.04 2.98 3.08 2h5oA1 TYR 38 HD2 0.02 -0.01 -0.00 -0.04 7.15 7.12 2h5oA1 TYR 38 HE2 0.01 0.08 -0.22 -0.04 6.85 6.67 2h5oA1 GLU 39 H 0.09 0.20 -0.22 -0.55 8.60 8.12 2h5oA1 GLU 39 HA 0.16 0.13 0.77 -0.75 4.29 4.59 2h5oA1 GLU 39 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 2h5oA1 GLU 39 HB3 0.34 -0.01 0.09 -0.04 1.99 2.37 2h5oA1 GLU 39 HG2 0.17 0.03 -0.02 -0.04 2.34 2.48 2h5oA1 GLU 39 HG3 0.16 -0.08 -0.06 -0.04 2.34 2.32 2h5oA1 GLY 40 H 0.04 0.21 -0.26 -0.55 8.43 7.88 2h5oA1 GLY 40 HA2 0.06 0.25 0.14 -0.51 4.01 3.96 2h5oA1 GLY 40 HA3 0.09 0.09 0.47 -0.51 4.01 4.15 2h5oA1 PHE 41 H -0.17 0.22 0.12 -0.55 8.34 7.96 2h5oA1 PHE 41 HA -0.13 0.33 0.77 -0.75 4.62 4.84 2h5oA1 PHE 41 HB2 -0.25 0.02 0.22 -0.04 3.15 3.09 2h5oA1 PHE 41 HB3 0.03 0.07 -0.01 -0.04 3.06 3.11 2h5oA1 PHE 41 HD2 0.15 0.08 -0.22 -0.04 7.28 7.25 2h5oA1 PHE 41 HE2 0.16 -0.01 -0.04 -0.04 7.38 7.45 2h5oA1 PHE 41 HZ 0.15 -0.01 -0.03 -0.04 7.32 7.39 2h5oA1 GLN 42 H -0.14 0.58 0.42 -0.55 8.47 8.79 2h5oA1 GLN 42 HA -0.03 0.09 0.90 -0.75 4.36 4.57 2h5oA1 GLN 42 HB2 -0.29 0.06 -0.04 -0.04 2.15 1.84 2h5oA1 GLN 42 HB3 -0.60 0.02 -0.30 -0.04 2.02 1.11 2h5oA1 GLN 42 HG2 -0.14 0.02 -0.17 -0.04 2.40 2.07 2h5oA1 GLN 42 HG3 -0.06 -0.06 -0.28 -0.04 2.39 1.94 2h5oA1 GLN 42 HE21 -0.07 0.30 -0.20 -0.04 6.97 6.95 2h5oA1 GLN 42 HE22 -0.08 -0.04 -0.30 -0.04 7.69 7.23 2h5oA1 THR 43 H 0.05 0.67 0.50 -0.55 8.28 8.95 2h5oA1 THR 43 HA 0.15 0.32 1.14 -0.75 4.39 5.25 2h5oA1 THR 43 HB 0.13 0.00 0.14 -0.04 4.32 4.55 2h5oA1 THR 43 HG23 0.11 -0.00 -0.03 -0.04 1.22 1.26 2h5oA1 ALA 44 H 0.12 0.57 0.46 -0.55 8.40 9.00 2h5oA1 ALA 44 HA -0.07 0.21 1.00 -0.75 4.34 4.72 2h5oA1 ALA 44 HB3 0.28 0.00 -0.07 -0.04 1.41 1.58 2h5oA1 LYS 45 H -0.05 0.80 0.40 -0.55 8.42 9.02 2h5oA1 LYS 45 HA -0.03 0.21 1.12 -0.75 4.32 4.88 2h5oA1 LYS 45 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 2h5oA1 LYS 45 HB3 -0.04 -0.00 0.23 -0.04 1.79 1.94 2h5oA1 LYS 45 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2h5oA1 LYS 45 HG3 -0.05 -0.00 -0.04 -0.04 1.46 1.32 2h5oA1 LYS 45 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2h5oA1 LYS 45 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2h5oA1 LYS 45 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.84 2h5oA1 LYS 45 HE3 -0.05 -0.03 -0.10 -0.04 2.99 2.76 2h5oA1 LEU 46 H -0.07 0.77 0.37 -0.55 8.37 8.90 2h5oA1 LEU 46 HA -0.02 0.17 0.94 -0.75 4.35 4.69 2h5oA1 LEU 46 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 2h5oA1 LEU 46 HB3 0.11 0.01 -0.15 -0.04 1.64 1.57 2h5oA1 LEU 46 HG -0.79 -0.00 -0.21 -0.04 1.64 0.59 2h5oA1 LEU 46 HD13 -0.22 0.02 -0.32 -0.04 0.93 0.36 2h5oA1 LEU 46 HD23 0.13 -0.02 -0.25 -0.04 0.89 0.71 2h5oA1 LYS 47 H 0.06 0.65 0.39 -0.55 8.42 8.96 2h5oA1 LYS 47 HA 0.01 0.29 1.09 -0.75 4.32 4.96 2h5oA1 LYS 47 HB2 0.05 0.03 0.18 -0.04 1.87 2.09 2h5oA1 LYS 47 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 2h5oA1 LYS 47 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 2h5oA1 LYS 47 HG3 -0.00 -0.04 -0.28 -0.04 1.46 1.09 2h5oA1 LYS 47 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2h5oA1 LYS 47 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2h5oA1 LYS 47 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.82 2h5oA1 LYS 47 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.89 2h5oA1 VAL 48 H 0.09 0.63 0.33 -0.55 8.24 8.73 2h5oA1 VAL 48 HA 0.23 0.13 0.92 -0.75 4.13 4.66 2h5oA1 VAL 48 HB 0.11 -0.07 0.27 -0.04 2.12 2.39 2h5oA1 VAL 48 HG13 0.18 -0.01 -0.15 -0.04 0.97 0.94 2h5oA1 VAL 48 HG23 0.27 0.01 0.04 -0.04 0.95 1.23 2h5oA1 THR 49 H 0.17 0.49 0.38 -0.55 8.28 8.76 2h5oA1 THR 49 HA 0.08 0.14 0.64 -0.75 4.39 4.49 2h5oA1 THR 49 HB 0.07 -0.01 0.05 -0.04 4.32 4.38 2h5oA1 THR 49 HG23 0.07 0.03 -0.07 -0.04 1.22 1.21 2h5oA1 LYS 50 H 0.16 0.42 0.28 -0.55 8.42 8.72 2h5oA1 LYS 50 HA 0.08 0.18 0.74 -0.75 4.32 4.57 2h5oA1 LYS 50 HB2 0.10 -0.12 0.09 -0.04 1.87 1.90 2h5oA1 LYS 50 HB3 0.07 0.06 0.00 -0.04 1.79 1.88 2h5oA1 LYS 50 HG2 0.05 0.08 0.07 -0.04 1.46 1.62 2h5oA1 LYS 50 HG3 0.06 -0.03 -0.16 -0.04 1.46 1.29 2h5oA1 LYS 50 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2h5oA1 LYS 50 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 2h5oA1 LYS 50 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.89 2h5oA1 LYS 50 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2h5oA1 GLY 51 H 0.10 0.19 0.14 -0.55 8.43 8.30 2h5oA1 GLY 51 HA2 0.11 0.04 0.34 -0.51 4.01 3.99 2h5oA1 GLY 51 HA3 0.22 0.25 0.57 -0.51 4.01 4.54 2h5oA1 GLY 52 H 0.13 -0.04 -0.31 -0.55 8.43 7.66 2h5oA1 GLY 52 HA2 0.08 0.03 0.38 -0.51 4.01 4.00 2h5oA1 GLY 52 HA3 0.08 -0.02 0.22 -0.51 4.01 3.79 2h5oA1 PRO 53 HA 0.01 -0.04 0.38 -0.51 4.44 4.27 2h5oA1 PRO 53 HB2 -0.04 0.17 -0.04 -0.04 2.28 2.33 2h5oA1 PRO 53 HB3 -0.00 -0.08 0.10 -0.04 2.02 2.00 2h5oA1 PRO 53 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 2h5oA1 PRO 53 HG3 0.00 -0.02 0.06 -0.04 2.03 2.03 2h5oA1 PRO 53 HD2 0.04 0.12 0.37 -0.04 3.68 4.17 2h5oA1 PRO 53 HD3 0.03 0.02 0.11 -0.04 3.65 3.77 2h5oA1 LEU 54 H -0.12 0.10 0.11 -0.55 8.37 7.91 2h5oA1 LEU 54 HA -0.38 0.25 0.53 -0.75 4.35 3.99 2h5oA1 LEU 54 HB2 -0.56 0.03 0.11 -0.04 1.64 1.17 2h5oA1 LEU 54 HB3 -1.46 -0.02 -0.02 -0.04 1.64 0.09 2h5oA1 LEU 54 HG -0.12 -0.07 -0.00 -0.04 1.64 1.40 2h5oA1 LEU 54 HD13 -0.39 -0.01 -0.10 -0.04 0.93 0.40 2h5oA1 LEU 54 HD23 -0.22 0.06 -0.17 -0.04 0.89 0.52 2h5oA1 PRO 55 HA -0.18 0.15 0.60 -0.51 4.44 4.50 2h5oA1 PRO 55 HB2 -0.07 0.01 0.21 -0.04 2.28 2.40 2h5oA1 PRO 55 HB3 -0.15 0.04 0.10 -0.04 2.02 1.97 2h5oA1 PRO 55 HG2 0.01 -0.02 -0.06 -0.04 2.03 1.91 2h5oA1 PRO 55 HG3 -0.38 0.02 0.07 -0.04 2.03 1.69 2h5oA1 PRO 55 HD2 -0.49 0.02 0.13 -0.04 3.68 3.30 2h5oA1 PRO 55 HD3 -0.93 0.31 0.24 -0.04 3.65 3.24 2h5oA1 PHE 56 H -0.65 0.28 -0.60 -0.55 8.34 6.82 2h5oA1 PHE 56 HA -0.20 0.28 0.60 -0.75 4.62 4.55 2h5oA1 PHE 56 HB2 -0.30 -0.15 -0.12 -0.04 3.15 2.53 2h5oA1 PHE 56 HB3 -0.20 0.11 -0.25 -0.04 3.06 2.67 2h5oA1 PHE 56 HD2 -0.22 0.10 -0.36 -0.04 7.28 6.76 2h5oA1 PHE 56 HE2 -0.24 0.04 -0.19 -0.04 7.38 6.95 2h5oA1 PHE 56 HZ -1.08 0.01 -0.21 -0.04 7.32 5.99 2h5oA1 ALA 57 H -0.06 0.36 0.18 -0.55 8.40 8.33 2h5oA1 ALA 57 HA -0.22 0.11 0.35 -0.75 4.34 3.82 2h5oA1 ALA 57 HB3 -0.15 -0.03 0.11 -0.04 1.41 1.31 2h5oA1 TRP 58 H -0.13 0.26 0.18 -0.55 7.97 7.73 2h5oA1 TRP 58 HA -0.04 0.13 0.38 -0.75 4.62 4.33 2h5oA1 TRP 58 HB2 -0.16 0.14 0.11 -0.04 3.23 3.28 2h5oA1 TRP 58 HB3 -0.13 -0.03 0.02 -0.04 3.23 3.05 2h5oA1 TRP 58 HD1 0.18 -0.04 -0.32 -0.04 7.22 7.00 2h5oA1 TRP 58 HE1 0.23 0.02 -0.20 -0.04 10.20 10.21 2h5oA1 TRP 58 HE3 -0.05 0.08 -0.00 -0.04 7.59 7.58 2h5oA1 TRP 58 HZ2 -0.09 0.01 -0.20 -0.04 7.44 7.13 2h5oA1 TRP 58 HZ3 0.02 0.03 -0.11 -0.04 7.13 7.04 2h5oA1 TRP 58 HH2 -0.04 -0.03 -0.25 -0.04 7.19 6.84 2h5oA1 ASP 59 H 0.06 0.09 -0.34 -0.55 8.40 7.65 2h5oA1 ASP 59 HA 0.33 0.05 0.26 -0.75 4.63 4.52 2h5oA1 ASP 59 HB2 -0.15 -0.00 -0.08 -0.04 2.71 2.45 2h5oA1 ASP 59 HB3 -0.40 0.04 -0.06 -0.04 2.70 2.24 2h5oA1 ILE 60 H 0.06 0.37 -0.47 -0.55 8.25 7.66 2h5oA1 ILE 60 HA 0.51 0.10 0.41 -0.75 4.18 4.44 2h5oA1 ILE 60 HB 0.16 0.00 -0.03 -0.04 1.89 1.98 2h5oA1 ILE 60 HG12 -0.02 0.24 -0.07 -0.04 1.49 1.61 2h5oA1 ILE 60 HG13 -0.01 0.06 -0.33 -0.04 1.21 0.88 2h5oA1 ILE 60 HG23 -0.18 -0.03 -0.12 -0.04 0.93 0.56 2h5oA1 ILE 60 HD13 -0.53 -0.03 -0.15 -0.04 0.88 0.13 2h5oA1 LEU 61 H -0.10 0.47 -0.30 -0.55 8.37 7.89 2h5oA1 LEU 61 HA -0.06 0.12 0.53 -0.75 4.35 4.19 2h5oA1 LEU 61 HB2 -0.99 0.12 -0.06 -0.04 1.64 0.67 2h5oA1 LEU 61 HB3 -0.27 -0.03 -0.14 -0.04 1.64 1.15 2h5oA1 LEU 61 HG -0.08 0.01 -0.12 -0.04 1.64 1.40 2h5oA1 LEU 61 HD13 -0.46 0.00 -0.17 -0.04 0.93 0.27 2h5oA1 LEU 61 HD23 0.11 -0.00 -0.29 -0.04 0.89 0.67 2h5oA1 SER 62 H 0.06 0.24 -0.23 -0.55 8.46 7.99 2h5oA1 SER 62 HA 0.42 0.02 0.14 -0.75 4.49 4.32 2h5oA1 SER 62 HB2 0.48 -0.02 -0.14 -0.04 3.95 4.24 2h5oA1 SER 62 HB3 0.57 -0.02 -0.11 -0.04 3.93 4.32 2h5oA1 PRO 63 HA -0.07 0.09 0.29 -0.51 4.44 4.24 2h5oA1 PRO 63 HB2 -0.20 0.05 -0.23 -0.04 2.28 1.86 2h5oA1 PRO 63 HB3 -0.35 0.01 -0.07 -0.04 2.02 1.56 2h5oA1 PRO 63 HG2 -0.54 0.02 -0.13 -0.04 2.03 1.34 2h5oA1 PRO 63 HG3 -0.63 -0.02 -0.12 -0.04 2.03 1.21 2h5oA1 PRO 63 HD2 0.10 0.23 -0.51 -0.04 3.68 3.46 2h5oA1 PRO 63 HD3 0.37 0.18 -0.13 -0.04 3.65 4.04 2h5oA1 GLN 64 H -0.06 0.52 -0.71 -0.55 8.47 7.67 2h5oA1 GLN 64 HA 0.21 0.15 0.54 -0.75 4.36 4.51 2h5oA1 GLN 64 HB2 -0.49 0.02 -0.17 -0.04 2.15 1.47 2h5oA1 GLN 64 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.89 2h5oA1 GLN 64 HG2 -0.09 0.15 -0.07 -0.04 2.40 2.34 2h5oA1 GLN 64 HG3 -0.03 -0.07 -0.14 -0.04 2.39 2.11 2h5oA1 GLN 64 HE21 0.04 -0.09 -0.23 -0.04 6.97 6.65 2h5oA1 GLN 64 HE22 0.07 0.41 -0.06 -0.04 7.69 8.07 2h5oA1 PHE 65 H 0.11 0.39 -0.35 -0.55 8.34 7.93 2h5oA1 PHE 65 HA 0.14 0.19 0.50 -0.75 4.62 4.70 2h5oA1 PHE 65 HB2 0.24 0.08 -0.08 -0.04 3.15 3.35 2h5oA1 PHE 65 HB3 0.29 -0.05 -0.14 -0.04 3.06 3.13 2h5oA1 PHE 65 HD2 0.21 0.01 -0.28 -0.04 7.28 7.17 2h5oA1 PHE 65 HE2 -0.08 -0.04 -0.32 -0.04 7.38 6.90 2h5oA1 PHE 65 HZ 0.13 -0.04 -0.23 -0.04 7.32 7.14 2h5oA1 SER 69 HA -0.42 -0.06 0.10 -0.75 4.49 3.35 2h5oA1 SER 69 HB2 -0.28 0.18 1.87 -0.04 3.95 5.68 2h5oA1 SER 69 HB3 -0.13 -0.01 -0.51 -0.04 3.93 3.24 2h5oA1 LYS 70 H -0.04 0.15 -0.06 -0.55 8.42 7.92 2h5oA1 LYS 70 HA -0.35 0.15 0.01 -0.75 4.32 3.38 2h5oA1 LYS 70 HB2 -0.56 -0.00 -0.07 -0.04 1.87 1.20 2h5oA1 LYS 70 HB3 -2.18 -0.05 -0.06 -0.04 1.79 -0.54 2h5oA1 LYS 70 HG2 -0.51 0.10 -0.15 -0.04 1.46 0.85 2h5oA1 LYS 70 HG3 -1.26 -0.02 -0.14 -0.04 1.46 0.00 2h5oA1 LYS 70 HD2 -0.80 -0.04 -0.14 -0.04 1.69 0.68 2h5oA1 LYS 70 HD3 -0.45 0.07 -0.27 -0.04 1.68 0.98 2h5oA1 LYS 70 HE2 -0.83 -0.01 -0.17 -0.04 2.99 1.94 2h5oA1 LYS 70 HE3 -0.44 -0.03 -0.17 -0.04 2.99 2.32 2h5oA1 ALA 71 H 0.03 0.09 -0.44 -0.55 8.40 7.53 2h5oA1 ALA 71 HA 0.04 -0.00 0.32 -0.75 4.34 3.95 2h5oA1 ALA 71 HB3 -0.51 0.02 -0.12 -0.04 1.41 0.75 2h5oA1 TYR 72 H 0.11 0.39 -0.56 -0.55 8.29 7.68 2h5oA1 TYR 72 HA -0.09 0.17 0.72 -0.75 4.56 4.61 2h5oA1 TYR 72 HB2 -0.07 0.15 -0.11 -0.04 3.06 2.99 2h5oA1 TYR 72 HB3 -0.07 -0.05 -0.09 -0.04 2.98 2.73 2h5oA1 TYR 72 HD2 -0.09 0.02 -0.33 -0.04 7.15 6.71 2h5oA1 TYR 72 HE2 0.04 -0.01 -0.26 -0.04 6.85 6.58 2h5oA1 VAL 73 H 0.02 0.25 -0.48 -0.55 8.24 7.49 2h5oA1 VAL 73 HA -0.02 0.22 0.84 -0.75 4.13 4.42 2h5oA1 VAL 73 HB 0.19 -0.03 -0.03 -0.04 2.12 2.21 2h5oA1 VAL 73 HG13 -0.25 -0.01 -0.37 -0.04 0.97 0.30 2h5oA1 VAL 73 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 2h5oA1 LYS 74 H 0.00 0.60 0.24 -0.55 8.42 8.70 2h5oA1 LYS 74 HA 0.09 0.12 0.54 -0.75 4.32 4.31 2h5oA1 LYS 74 HB2 0.08 -0.01 -0.41 -0.04 1.87 1.48 2h5oA1 LYS 74 HB3 0.03 -0.05 0.22 -0.04 1.79 1.95 2h5oA1 LYS 74 HG2 0.06 -0.10 -0.21 -0.04 1.46 1.16 2h5oA1 LYS 74 HG3 0.10 0.20 0.05 -0.04 1.46 1.77 2h5oA1 LYS 74 HD2 0.11 0.07 0.02 -0.04 1.69 1.85 2h5oA1 LYS 74 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.65 2h5oA1 LYS 74 HE2 0.07 -0.06 -0.04 -0.04 2.99 2.91 2h5oA1 LYS 74 HE3 0.09 0.00 0.02 -0.04 2.99 3.06 2h5oA1 HIS 75 H 0.19 0.22 0.24 -0.55 8.41 8.52 2h5oA1 HIS 75 HA 0.01 0.21 1.22 -0.75 4.63 5.32 2h5oA1 HIS 75 HB2 0.01 -0.05 0.08 -0.04 3.26 3.26 2h5oA1 HIS 75 HB3 -0.06 0.22 -0.10 -0.04 3.20 3.22 2h5oA1 HIS 75 HD2 -0.28 0.05 -0.12 -0.04 6.97 6.57 2h5oA1 HIS 75 HE1 0.28 -0.00 -0.10 -0.04 7.75 7.89 2h5oA1 PRO 76 HA 0.05 0.07 0.45 -0.51 4.44 4.50 2h5oA1 PRO 76 HB2 -0.00 -0.13 -0.03 -0.04 2.28 2.08 2h5oA1 PRO 76 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2h5oA1 PRO 76 HG2 -0.12 -0.06 -0.02 -0.04 2.03 1.79 2h5oA1 PRO 76 HG3 -0.02 0.16 0.09 -0.04 2.03 2.22 2h5oA1 PRO 76 HD2 -0.06 0.06 0.10 -0.04 3.68 3.74 2h5oA1 PRO 76 HD3 -0.05 0.32 0.19 -0.04 3.65 4.07 2h5oA1 ALA 77 H 0.04 0.11 0.19 -0.55 8.40 8.19 2h5oA1 ALA 77 HA 0.04 0.15 0.26 -0.75 4.34 4.03 2h5oA1 ALA 77 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2h5oA1 ASP 78 H 0.03 -0.01 -0.40 -0.55 8.40 7.47 2h5oA1 ASP 78 HA 0.02 0.16 0.63 -0.75 4.63 4.68 2h5oA1 ASP 78 HB2 0.06 0.01 0.10 -0.04 2.71 2.83 2h5oA1 ASP 78 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 2h5oA1 ILE 79 H -0.03 0.56 -0.38 -0.55 8.25 7.85 2h5oA1 ILE 79 HA -0.11 0.15 0.91 -0.75 4.18 4.37 2h5oA1 ILE 79 HB -0.17 0.02 0.04 -0.04 1.89 1.74 2h5oA1 ILE 79 HG12 -0.28 0.05 -0.15 -0.04 1.49 1.07 2h5oA1 ILE 79 HG13 -0.22 -0.16 -0.24 -0.04 1.21 0.55 2h5oA1 ILE 79 HG23 -0.76 0.03 -0.13 -0.04 0.93 0.03 2h5oA1 ILE 79 HD13 -0.66 -0.01 -0.17 -0.04 0.88 0.00 2h5oA1 PRO 80 HA -0.09 0.03 0.31 -0.51 4.44 4.18 2h5oA1 PRO 80 HB2 -0.09 0.02 -0.20 -0.04 2.28 1.97 2h5oA1 PRO 80 HB3 -0.06 0.02 -0.10 -0.04 2.02 1.84 2h5oA1 PRO 80 HG2 -0.05 0.08 -0.14 -0.04 2.03 1.88 2h5oA1 PRO 80 HG3 -0.04 0.04 -0.06 -0.04 2.03 1.93 2h5oA1 PRO 80 HD2 -0.11 -0.02 0.18 -0.04 3.68 3.69 2h5oA1 PRO 80 HD3 -0.06 0.32 0.08 -0.04 3.65 3.95 2h5oA1 ASP 81 H -0.15 0.15 0.07 -0.55 8.40 7.92 2h5oA1 ASP 81 HA -0.76 0.13 0.62 -0.75 4.63 3.87 2h5oA1 ASP 81 HB2 -0.27 0.17 0.08 -0.04 2.71 2.66 2h5oA1 ASP 81 HB3 -0.14 -0.05 0.21 -0.04 2.70 2.67 2h5oA1 TYR 82 H -0.32 0.33 0.01 -0.55 8.29 7.75 2h5oA1 TYR 82 HA -0.29 0.14 0.11 -0.75 4.56 3.77 2h5oA1 TYR 82 HB2 -0.40 0.11 0.03 -0.04 3.06 2.76 2h5oA1 TYR 82 HB3 -1.03 -0.06 0.01 -0.04 2.98 1.85 2h5oA1 TYR 82 HD2 -0.56 0.11 -0.20 -0.04 7.15 6.46 2h5oA1 TYR 82 HE2 -0.10 0.07 -0.19 -0.04 6.85 6.58 2h5oA1 PHE 83 H -0.56 0.08 -0.29 -0.55 8.34 7.02 2h5oA1 PHE 83 HA -0.61 0.08 0.31 -0.75 4.62 3.65 2h5oA1 PHE 83 HB2 -0.14 0.07 -0.11 -0.04 3.15 2.94 2h5oA1 PHE 83 HB3 -0.26 -0.07 -0.34 -0.04 3.06 2.35 2h5oA1 PHE 83 HD2 -0.84 0.02 -0.13 -0.04 7.28 6.30 2h5oA1 PHE 83 HE2 -0.33 0.02 -0.12 -0.04 7.38 6.91 2h5oA1 PHE 83 HZ -0.73 0.02 -0.13 -0.04 7.32 6.44 2h5oA1 LYS 84 H 0.04 0.11 -0.18 -0.55 8.42 7.84 2h5oA1 LYS 84 HA 0.38 0.04 0.45 -0.75 4.32 4.44 2h5oA1 LYS 84 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2h5oA1 LYS 84 HB3 0.07 -0.02 -0.01 -0.04 1.79 1.79 2h5oA1 LYS 84 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 2h5oA1 LYS 84 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 2h5oA1 LYS 84 HD2 -0.11 -0.03 0.02 -0.04 1.69 1.53 2h5oA1 LYS 84 HD3 -0.34 -0.06 -0.02 -0.04 1.68 1.22 2h5oA1 LYS 84 HE2 -1.00 -0.12 -0.20 -0.04 2.99 1.62 2h5oA1 LYS 84 HE3 -0.58 -0.02 -0.08 -0.04 2.99 2.27 2h5oA1 LEU 85 H -0.07 0.58 -0.21 -0.55 8.37 8.11 2h5oA1 LEU 85 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2h5oA1 LEU 85 HB2 -0.15 0.10 -0.02 -0.04 1.64 1.52 2h5oA1 LEU 85 HB3 -0.08 -0.04 0.01 -0.04 1.64 1.48 2h5oA1 LEU 85 HG -0.06 0.03 0.02 -0.04 1.64 1.60 2h5oA1 LEU 85 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 2h5oA1 LEU 85 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2h5oA1 SER 86 H -0.16 0.31 -0.59 -0.55 8.46 7.47 2h5oA1 SER 86 HA -0.17 0.07 0.41 -0.75 4.49 4.05 2h5oA1 SER 86 HB2 -0.24 0.03 0.10 -0.04 3.95 3.81 2h5oA1 SER 86 HB3 -0.43 0.09 0.06 -0.04 3.93 3.62 2h5oA1 PHE 87 H 0.17 0.40 -0.32 -0.55 8.34 8.04 2h5oA1 PHE 87 HA 0.10 -0.10 0.44 -0.75 4.62 4.30 2h5oA1 PHE 87 HB2 0.12 0.16 0.06 -0.04 3.15 3.45 2h5oA1 PHE 87 HB3 0.13 -0.03 -0.00 -0.04 3.06 3.12 2h5oA1 PHE 87 HD2 0.18 0.10 -0.06 -0.04 7.28 7.45 2h5oA1 PHE 87 HE2 0.21 -0.06 -0.36 -0.04 7.38 7.13 2h5oA1 PHE 87 HZ 0.07 -0.08 -0.19 -0.04 7.32 7.08 2h5oA1 PRO 88 HA 0.45 -0.00 0.37 -0.51 4.44 4.76 2h5oA1 PRO 88 HB2 0.11 0.14 0.10 -0.04 2.28 2.59 2h5oA1 PRO 88 HB3 0.11 0.01 0.12 -0.04 2.02 2.22 2h5oA1 PRO 88 HG2 0.07 0.02 0.09 -0.04 2.03 2.16 2h5oA1 PRO 88 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 2h5oA1 PRO 88 HD2 0.07 0.12 0.27 -0.04 3.68 4.09 2h5oA1 PRO 88 HD3 0.09 0.10 0.28 -0.04 3.65 4.08 2h5oA1 GLU 89 H 0.05 0.24 0.08 -0.55 8.60 8.43 2h5oA1 GLU 89 HA 0.04 0.01 0.46 -0.75 4.29 4.05 2h5oA1 GLU 89 HB2 0.01 0.00 0.14 -0.04 2.09 2.19 2h5oA1 GLU 89 HB3 -0.03 0.00 0.10 -0.04 1.99 2.02 2h5oA1 GLU 89 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2h5oA1 GLU 89 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 2h5oA1 GLY 90 H -0.17 0.61 0.01 -0.55 8.43 8.34 2h5oA1 GLY 90 HA2 -0.93 -0.08 0.02 -0.51 4.01 2.52 2h5oA1 GLY 90 HA3 -0.25 0.44 0.75 -0.51 4.01 4.44 2h5oA1 PHE 91 H -0.36 0.54 0.40 -0.55 8.34 8.36 2h5oA1 PHE 91 HA -0.06 0.13 0.97 -0.75 4.62 4.90 2h5oA1 PHE 91 HB2 0.11 0.03 -0.21 -0.04 3.15 3.04 2h5oA1 PHE 91 HB3 -0.15 0.00 -0.26 -0.04 3.06 2.62 2h5oA1 PHE 91 HD2 0.01 0.09 -0.27 -0.04 7.28 7.07 2h5oA1 PHE 91 HE2 0.37 0.00 -0.20 -0.04 7.38 7.51 2h5oA1 PHE 91 HZ 0.01 -0.21 -0.15 -0.04 7.32 6.93 2h5oA1 LYS 92 H 0.22 0.66 0.37 -0.55 8.42 9.12 2h5oA1 LYS 92 HA -0.11 0.20 1.08 -0.75 4.32 4.73 2h5oA1 LYS 92 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 2h5oA1 LYS 92 HB3 -0.04 0.02 0.16 -0.04 1.79 1.89 2h5oA1 LYS 92 HG2 -0.09 0.01 0.15 -0.04 1.46 1.49 2h5oA1 LYS 92 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.24 2h5oA1 LYS 92 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2h5oA1 LYS 92 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2h5oA1 LYS 92 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2h5oA1 LYS 92 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 2h5oA1 TRP 93 H -0.26 0.57 0.42 -0.55 7.97 8.16 2h5oA1 TRP 93 HA -0.03 0.40 0.89 -0.75 4.62 5.13 2h5oA1 TRP 93 HB2 -0.33 0.00 -0.01 -0.04 3.23 2.85 2h5oA1 TRP 93 HB3 0.23 -0.01 -0.06 -0.04 3.23 3.35 2h5oA1 TRP 93 HD1 0.28 -0.04 -0.27 -0.04 7.22 7.15 2h5oA1 TRP 93 HE1 -0.18 0.02 -0.19 -0.04 10.20 9.81 2h5oA1 TRP 93 HE3 -0.17 0.00 -0.51 -0.04 7.59 6.87 2h5oA1 TRP 93 HZ2 -0.18 0.18 -0.13 -0.04 7.44 7.27 2h5oA1 TRP 93 HZ3 -0.12 -0.06 -0.24 -0.04 7.13 6.67 2h5oA1 TRP 93 HH2 -0.16 -0.04 -0.15 -0.04 7.19 6.81 2h5oA1 GLU 94 H 0.11 0.51 0.38 -0.55 8.60 9.06 2h5oA1 GLU 94 HA 0.02 0.34 1.04 -0.75 4.29 4.93 2h5oA1 GLU 94 HB2 -0.00 0.00 0.16 -0.04 2.09 2.20 2h5oA1 GLU 94 HB3 -0.02 0.03 0.16 -0.04 1.99 2.13 2h5oA1 GLU 94 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 2h5oA1 GLU 94 HG3 -0.03 -0.07 -0.49 -0.04 2.34 1.70 2h5oA1 ARG 95 H 0.09 0.58 0.44 -0.55 8.46 9.01 2h5oA1 ARG 95 HA -0.01 0.33 1.21 -0.75 4.34 5.12 2h5oA1 ARG 95 HB2 0.22 -0.02 -0.23 -0.04 1.90 1.82 2h5oA1 ARG 95 HB3 0.27 -0.06 -0.02 -0.04 1.80 1.95 2h5oA1 ARG 95 HG2 -0.00 -0.05 -0.41 -0.04 1.67 1.17 2h5oA1 ARG 95 HG3 -0.09 0.06 -0.17 -0.04 1.67 1.43 2h5oA1 ARG 95 HD2 0.08 -0.00 -0.25 -0.04 3.22 3.01 2h5oA1 ARG 95 HD3 -0.12 -0.04 -0.25 -0.04 3.22 2.76 2h5oA1 VAL 96 H -0.04 0.70 0.45 -0.55 8.24 8.81 2h5oA1 VAL 96 HA 0.00 0.30 1.03 -0.75 4.13 4.70 2h5oA1 VAL 96 HB -0.04 -0.03 0.17 -0.04 2.12 2.17 2h5oA1 VAL 96 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2h5oA1 VAL 96 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.83 2h5oA1 MET 97 H 0.01 0.82 0.34 -0.55 8.47 9.09 2h5oA1 MET 97 HA -0.19 0.23 0.87 -0.75 4.52 4.68 2h5oA1 MET 97 HB2 0.06 -0.12 0.16 -0.04 2.15 2.21 2h5oA1 MET 97 HB3 -0.47 -0.03 -0.08 -0.04 2.03 1.42 2h5oA1 MET 97 HG2 -0.13 0.02 -0.18 -0.04 2.63 2.29 2h5oA1 MET 97 HG3 0.01 0.05 -0.17 -0.04 2.56 2.41 2h5oA1 MET 97 HE3 -0.09 -0.02 -0.15 -0.04 2.10 1.80 2h5oA1 ASN 98 H -0.19 0.68 0.25 -0.55 8.53 8.74 2h5oA1 ASN 98 HA -0.03 0.22 1.00 -0.75 4.76 5.20 2h5oA1 ASN 98 HB2 -0.09 -0.01 0.27 -0.04 2.88 3.02 2h5oA1 ASN 98 HB3 -0.05 0.04 0.07 -0.04 2.79 2.82 2h5oA1 ASN 98 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 2h5oA1 ASN 98 HD22 -0.05 -0.00 0.00 -0.04 7.74 7.65 2h5oA1 PHE 99 H 0.23 0.71 0.20 -0.55 8.34 8.93 2h5oA1 PHE 99 HA -0.12 0.19 0.79 -0.75 4.62 4.72 2h5oA1 PHE 99 HB2 0.03 -0.01 0.09 -0.04 3.15 3.22 2h5oA1 PHE 99 HB3 -0.22 -0.12 0.07 -0.04 3.06 2.76 2h5oA1 PHE 99 HD2 -0.21 0.13 -0.25 -0.04 7.28 6.91 2h5oA1 PHE 99 HE2 0.36 0.01 -0.17 -0.04 7.38 7.54 2h5oA1 PHE 99 HZ 0.37 0.06 -0.13 -0.04 7.32 7.57 2h5oA1 GLU 100 H -0.12 0.43 0.32 -0.55 8.60 8.69 2h5oA1 GLU 100 HA 0.02 0.13 0.13 -0.75 4.29 3.82 2h5oA1 GLU 100 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 2h5oA1 GLU 100 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 2h5oA1 GLU 100 HG2 -0.12 0.01 0.25 -0.04 2.34 2.44 2h5oA1 GLU 100 HG3 0.21 0.02 -0.02 -0.04 2.34 2.50 2h5oA1 ASP 101 H 0.26 0.00 -0.17 -0.55 8.40 7.95 2h5oA1 ASP 101 HA 0.10 0.23 0.85 -0.75 4.63 5.06 2h5oA1 ASP 101 HB2 0.12 0.04 0.23 -0.04 2.71 3.06 2h5oA1 ASP 101 HB3 0.24 -0.00 0.11 -0.04 2.70 3.00 2h5oA1 GLY 102 H 0.08 0.54 -0.28 -0.55 8.43 8.22 2h5oA1 GLY 102 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2h5oA1 GLY 102 HA3 -0.00 0.15 0.63 -0.51 4.01 4.28 2h5oA1 GLY 103 H -0.01 -0.13 -0.22 -0.55 8.43 7.52 2h5oA1 GLY 103 HA2 -0.62 0.24 0.40 -0.51 4.01 3.52 2h5oA1 GLY 103 HA3 -1.24 -0.15 0.21 -0.51 4.01 2.32 2h5oA1 VAL 104 H -0.45 0.47 0.34 -0.55 8.24 8.05 2h5oA1 VAL 104 HA 0.07 0.32 1.15 -0.75 4.13 4.92 2h5oA1 VAL 104 HB -0.06 -0.10 0.12 -0.04 2.12 2.04 2h5oA1 VAL 104 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 2h5oA1 VAL 104 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.74 2h5oA1 VAL 105 H 0.19 0.64 0.37 -0.55 8.24 8.90 2h5oA1 VAL 105 HA 0.14 0.25 1.08 -0.75 4.13 4.85 2h5oA1 VAL 105 HB 0.33 -0.06 0.14 -0.04 2.12 2.50 2h5oA1 VAL 105 HG13 0.14 0.02 -0.25 -0.04 0.97 0.84 2h5oA1 VAL 105 HG23 0.44 -0.03 -0.12 -0.04 0.95 1.21 2h5oA1 THR 106 H 0.05 0.67 0.37 -0.55 8.28 8.82 2h5oA1 THR 106 HA 0.03 0.34 1.12 -0.75 4.39 5.13 2h5oA1 THR 106 HB -0.01 0.00 0.16 -0.04 4.32 4.44 2h5oA1 THR 106 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 2h5oA1 VAL 107 H 0.02 0.57 0.43 -0.55 8.24 8.71 2h5oA1 VAL 107 HA -0.07 0.33 1.26 -0.75 4.13 4.90 2h5oA1 VAL 107 HB 0.20 -0.08 -0.03 -0.04 2.12 2.17 2h5oA1 VAL 107 HG13 -0.18 0.02 -0.12 -0.04 0.97 0.64 2h5oA1 VAL 107 HG23 0.10 -0.01 -0.34 -0.04 0.95 0.66 2h5oA1 THR 108 H -0.21 0.60 0.49 -0.55 8.28 8.61 2h5oA1 THR 108 HA -0.31 0.32 0.96 -0.75 4.39 4.60 2h5oA1 THR 108 HB -0.13 0.00 0.13 -0.04 4.32 4.28 2h5oA1 THR 108 HG23 -0.15 -0.01 0.04 -0.04 1.22 1.06 2h5oA1 GLN 109 H -0.57 0.54 0.46 -0.55 8.47 8.35 2h5oA1 GLN 109 HA -0.52 0.35 1.10 -0.75 4.36 4.53 2h5oA1 GLN 109 HB2 -2.02 -0.02 -0.26 -0.04 2.15 -0.19 2h5oA1 GLN 109 HB3 -2.46 -0.10 0.02 -0.04 2.02 -0.57 2h5oA1 GLN 109 HG2 -0.47 0.10 -0.03 -0.04 2.40 1.96 2h5oA1 GLN 109 HG3 -0.57 0.07 -0.12 -0.04 2.39 1.72 2h5oA1 GLN 109 HE21 -0.63 -0.07 -0.20 -0.04 6.97 6.03 2h5oA1 GLN 109 HE22 -0.37 0.05 -0.18 -0.04 7.69 7.15 2h5oA1 ASP 110 H -0.27 0.64 0.46 -0.55 8.40 8.68 2h5oA1 ASP 110 HA -0.22 0.18 1.09 -0.75 4.63 4.93 2h5oA1 ASP 110 HB2 -0.12 -0.03 0.07 -0.04 2.71 2.58 2h5oA1 ASP 110 HB3 -0.08 -0.07 0.20 -0.04 2.70 2.71 2h5oA1 SER 111 H -0.29 0.74 0.44 -0.55 8.46 8.81 2h5oA1 SER 111 HA 0.17 0.31 1.06 -0.75 4.49 5.28 2h5oA1 SER 111 HB2 -1.06 -0.02 0.16 -0.04 3.95 2.99 2h5oA1 SER 111 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.87 2h5oA1 SER 112 H 0.26 0.49 0.41 -0.55 8.46 9.08 2h5oA1 SER 112 HA 0.28 0.21 0.58 -0.75 4.49 4.81 2h5oA1 SER 112 HB2 0.12 0.06 0.12 -0.04 3.95 4.21 2h5oA1 SER 112 HB3 0.07 0.10 -0.07 -0.04 3.93 3.98 2h5oA1 LEU 113 H 0.33 0.73 0.24 -0.55 8.37 9.11 2h5oA1 LEU 113 HA 0.06 0.18 0.83 -0.75 4.35 4.67 2h5oA1 LEU 113 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.61 2h5oA1 LEU 113 HB3 0.21 -0.04 0.24 -0.04 1.64 2.01 2h5oA1 LEU 113 HG -0.06 -0.08 -0.21 -0.04 1.64 1.26 2h5oA1 LEU 113 HD13 -0.46 0.05 -0.29 -0.04 0.93 0.18 2h5oA1 LEU 113 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.65 2h5oA1 GLN 114 H 0.00 0.75 0.22 -0.55 8.47 8.90 2h5oA1 GLN 114 HA 0.02 0.14 0.94 -0.75 4.36 4.70 2h5oA1 GLN 114 HB2 0.03 0.04 0.01 -0.04 2.15 2.18 2h5oA1 GLN 114 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 2h5oA1 GLN 114 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 2h5oA1 GLN 114 HG3 0.07 -0.05 -0.43 -0.04 2.39 1.94 2h5oA1 GLN 114 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2h5oA1 GLN 114 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2h5oA1 ASP 115 H -0.00 0.17 0.14 -0.55 8.40 8.16 2h5oA1 ASP 115 HA -0.01 0.03 0.35 -0.75 4.63 4.24 2h5oA1 ASP 115 HB2 -0.00 -0.03 -0.04 -0.04 2.71 2.59 2h5oA1 ASP 115 HB3 -0.01 0.12 0.01 -0.04 2.70 2.78 2h5oA1 GLY 116 H -0.05 0.04 -0.30 -0.55 8.43 7.57 2h5oA1 GLY 116 HA2 -0.09 0.01 0.27 -0.51 4.01 3.69 2h5oA1 GLY 116 HA3 -0.06 0.07 0.36 -0.51 4.01 3.87 2h5oA1 GLU 117 H -0.10 0.48 -0.22 -0.55 8.60 8.21 2h5oA1 GLU 117 HA -0.27 0.12 0.85 -0.75 4.29 4.24 2h5oA1 GLU 117 HB2 -0.06 0.05 -0.04 -0.04 2.09 2.00 2h5oA1 GLU 117 HB3 -0.08 0.00 -0.12 -0.04 1.99 1.75 2h5oA1 GLU 117 HG2 -0.04 0.12 -0.07 -0.04 2.34 2.32 2h5oA1 GLU 117 HG3 -0.02 0.02 -0.23 -0.04 2.34 2.07 2h5oA1 PHE 118 H -0.21 0.50 0.38 -0.55 8.34 8.46 2h5oA1 PHE 118 HA -0.09 0.24 0.98 -0.75 4.62 5.00 2h5oA1 PHE 118 HB2 -0.19 -0.05 0.13 -0.04 3.15 2.99 2h5oA1 PHE 118 HB3 -0.31 0.02 0.04 -0.04 3.06 2.77 2h5oA1 PHE 118 HD2 -0.16 0.08 -0.16 -0.04 7.28 7.00 2h5oA1 PHE 118 HE2 -1.19 0.00 -0.15 -0.04 7.38 6.01 2h5oA1 PHE 118 HZ -0.53 0.02 -0.10 -0.04 7.32 6.66 2h5oA1 ILE 119 H 0.13 0.66 0.42 -0.55 8.25 8.92 2h5oA1 ILE 119 HA -0.00 0.19 1.01 -0.75 4.18 4.62 2h5oA1 ILE 119 HB 0.08 -0.05 0.09 -0.04 1.89 1.97 2h5oA1 ILE 119 HG12 0.03 0.06 -0.18 -0.04 1.49 1.36 2h5oA1 ILE 119 HG13 0.03 -0.06 -0.06 -0.04 1.21 1.09 2h5oA1 ILE 119 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 2h5oA1 ILE 119 HD13 0.02 0.04 -0.05 -0.04 0.88 0.86 2h5oA1 TYR 120 H 0.11 0.61 0.41 -0.55 8.29 8.86 2h5oA1 TYR 120 HA -0.02 0.38 1.12 -0.75 4.56 5.29 2h5oA1 TYR 120 HB2 0.11 -0.06 0.16 -0.04 3.06 3.23 2h5oA1 TYR 120 HB3 0.01 0.03 -0.06 -0.04 2.98 2.91 2h5oA1 TYR 120 HD2 -0.12 0.08 -0.20 -0.04 7.15 6.88 2h5oA1 TYR 120 HE2 -0.85 0.01 -0.15 -0.04 6.85 5.82 2h5oA1 LYS 121 H 0.01 0.56 0.41 -0.55 8.42 8.84 2h5oA1 LYS 121 HA 0.05 0.22 1.07 -0.75 4.32 4.91 2h5oA1 LYS 121 HB2 -0.04 -0.03 0.22 -0.04 1.87 1.99 2h5oA1 LYS 121 HB3 -0.04 0.00 0.06 -0.04 1.79 1.77 2h5oA1 LYS 121 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2h5oA1 LYS 121 HG3 0.04 0.00 -0.26 -0.04 1.46 1.20 2h5oA1 LYS 121 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2h5oA1 LYS 121 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 2h5oA1 LYS 121 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2h5oA1 LYS 121 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2h5oA1 VAL 122 H -0.01 0.72 0.51 -0.55 8.24 8.90 2h5oA1 VAL 122 HA -0.28 0.30 1.23 -0.75 4.13 4.63 2h5oA1 VAL 122 HB -0.10 -0.12 0.07 -0.04 2.12 1.93 2h5oA1 VAL 122 HG13 -0.31 0.00 -0.09 -0.04 0.97 0.53 2h5oA1 VAL 122 HG23 -0.11 0.03 -0.22 -0.04 0.95 0.61 2h5oA1 LYS 123 H -0.23 0.70 0.46 -0.55 8.42 8.80 2h5oA1 LYS 123 HA -0.11 0.35 1.08 -0.75 4.32 4.88 2h5oA1 LEU 124 H -0.11 0.56 0.48 -0.55 8.37 8.75 2h5oA1 LEU 124 HA -0.05 0.35 1.19 -0.75 4.35 5.10 2h5oA1 LEU 124 HB2 -0.05 0.01 -0.17 -0.04 1.64 1.40 2h5oA1 LEU 124 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 2h5oA1 LEU 124 HG 0.04 0.07 -0.07 -0.04 1.64 1.64 2h5oA1 LEU 124 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.76 2h5oA1 LEU 124 HD23 0.12 -0.03 -0.32 -0.04 0.89 0.62 2h5oA1 ARG 125 H 0.00 0.74 0.40 -0.55 8.46 9.05 2h5oA1 ARG 125 HA -0.00 0.18 1.02 -0.75 4.34 4.79 2h5oA1 ARG 125 HB2 -0.02 0.02 -0.06 -0.04 1.90 1.80 2h5oA1 ARG 125 HB3 -0.01 -0.03 0.17 -0.04 1.80 1.88 2h5oA1 ARG 125 HG2 0.00 -0.05 -0.22 -0.04 1.67 1.36 2h5oA1 ARG 125 HG3 0.00 0.02 -0.00 -0.04 1.67 1.65 2h5oA1 ARG 125 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 2h5oA1 ARG 125 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2h5oA1 GLY 126 H 0.04 0.86 0.50 -0.55 8.43 9.28 2h5oA1 GLY 126 HA2 0.11 0.41 1.29 -0.51 4.01 5.32 2h5oA1 GLY 126 HA3 0.18 -0.05 0.47 -0.51 4.01 4.10 2h5oA1 THR 127 H -0.06 0.67 0.44 -0.55 8.28 8.78 2h5oA1 THR 127 HA 0.03 0.01 0.94 -0.75 4.39 4.61 2h5oA1 THR 127 HB -0.03 -0.05 0.15 -0.04 4.32 4.35 2h5oA1 THR 127 HG23 0.00 0.01 -0.23 -0.04 1.22 0.96 2h5oA1 ASN 128 H -0.02 0.16 0.17 -0.55 8.53 8.29 2h5oA1 ASN 128 HA -0.03 0.06 0.28 -0.75 4.76 4.31 2h5oA1 ASN 128 HB2 -0.16 0.16 -0.12 -0.04 2.88 2.73 2h5oA1 ASN 128 HB3 -0.09 0.06 0.15 -0.04 2.79 2.87 2h5oA1 ASN 128 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 2h5oA1 ASN 128 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 2h5oA1 PHE 129 H 0.06 -0.01 -0.41 -0.55 8.34 7.43 2h5oA1 PHE 129 HA -0.01 0.08 0.64 -0.75 4.62 4.57 2h5oA1 PHE 129 HB2 -0.07 0.01 -0.02 -0.04 3.15 3.03 2h5oA1 PHE 129 HB3 -0.08 -0.03 -0.06 -0.04 3.06 2.85 2h5oA1 PHE 129 HD2 -0.11 -0.04 -0.09 -0.04 7.28 6.99 2h5oA1 PHE 129 HE2 -0.49 -0.00 -0.09 -0.04 7.38 6.75 2h5oA1 PHE 129 HZ -0.30 0.06 -0.21 -0.04 7.32 6.82 2h5oA1 PRO 130 HA 0.04 0.10 0.48 -0.51 4.44 4.54 2h5oA1 PRO 130 HB2 0.03 -0.14 0.05 -0.04 2.28 2.17 2h5oA1 PRO 130 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 2h5oA1 PRO 130 HG2 0.06 0.00 0.13 -0.04 2.03 2.19 2h5oA1 PRO 130 HG3 0.04 0.22 0.13 -0.04 2.03 2.38 2h5oA1 PRO 130 HD2 0.14 -0.10 0.20 -0.04 3.68 3.88 2h5oA1 PRO 130 HD3 0.07 0.27 0.25 -0.04 3.65 4.20 2h5oA1 SER 131 H 0.02 0.16 0.18 -0.55 8.46 8.28 2h5oA1 SER 131 HA 0.02 0.13 0.29 -0.75 4.49 4.18 2h5oA1 SER 131 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 2h5oA1 SER 131 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 2h5oA1 ASP 132 H 0.00 -0.01 -0.30 -0.55 8.40 7.55 2h5oA1 ASP 132 HA -0.02 0.26 0.74 -0.75 4.63 4.86 2h5oA1 ASP 132 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 2h5oA1 ASP 132 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 2h5oA1 GLY 133 H -0.01 0.45 -0.42 -0.55 8.43 7.91 2h5oA1 GLY 133 HA2 -0.07 0.16 0.47 -0.51 4.01 4.06 2h5oA1 GLY 133 HA3 -0.05 -0.02 0.30 -0.51 4.01 3.72 2h5oA1 PRO 134 HA -0.18 0.15 0.25 -0.51 4.44 4.16 2h5oA1 PRO 134 HB2 -0.37 0.00 -0.14 -0.04 2.28 1.73 2h5oA1 PRO 134 HB3 -0.24 0.14 0.01 -0.04 2.02 1.89 2h5oA1 PRO 134 HG2 -1.19 -0.03 0.02 -0.04 2.03 0.79 2h5oA1 PRO 134 HG3 -0.57 0.11 0.02 -0.04 2.03 1.54 2h5oA1 PRO 134 HD2 -0.30 0.06 0.20 -0.04 3.68 3.60 2h5oA1 PRO 134 HD3 -0.19 0.23 0.17 -0.04 3.65 3.81 2h5oA1 VAL 135 H -0.31 0.11 -0.28 -0.55 8.24 7.22 2h5oA1 VAL 135 HA -0.28 0.03 0.50 -0.75 4.13 3.63 2h5oA1 VAL 135 HB -0.46 0.01 0.04 -0.04 2.12 1.67 2h5oA1 VAL 135 HG13 -0.89 0.03 -0.15 -0.04 0.97 -0.08 2h5oA1 VAL 135 HG23 -0.44 0.00 -0.06 -0.04 0.95 0.41 2h5oA1 MET 136 H -0.13 0.12 -0.15 -0.55 8.47 7.76 2h5oA1 MET 136 HA -0.05 0.13 0.45 -0.75 4.52 4.30 2h5oA1 MET 136 HB2 -0.03 0.12 -0.01 -0.04 2.15 2.19 2h5oA1 MET 136 HB3 -0.01 0.10 0.10 -0.04 2.03 2.18 2h5oA1 MET 136 HG2 0.02 -0.18 -0.14 -0.04 2.63 2.29 2h5oA1 MET 136 HG3 0.04 0.05 -0.16 -0.04 2.56 2.44 2h5oA1 MET 136 HE3 0.05 0.05 -0.02 -0.04 2.10 2.15 2h5oA1 GLN 137 H -0.11 0.25 -0.45 -0.55 8.47 7.62 2h5oA1 GLN 137 HA -0.07 0.27 0.85 -0.75 4.36 4.66 2h5oA1 GLN 137 HB2 -0.09 -0.05 -0.17 -0.04 2.15 1.80 2h5oA1 GLN 137 HB3 -0.06 -0.04 0.03 -0.04 2.02 1.90 2h5oA1 GLN 137 HG2 -0.05 0.02 -0.24 -0.04 2.40 2.09 2h5oA1 GLN 137 HG3 -0.05 0.00 -0.14 -0.04 2.39 2.17 2h5oA1 GLN 137 HE21 -0.02 -0.09 -0.01 -0.04 6.97 6.81 2h5oA1 GLN 137 HE22 -0.02 0.41 0.14 -0.04 7.69 8.18 2h5oA1 LYS 138 H -0.14 0.20 -0.49 -0.55 8.42 7.44 2h5oA1 LYS 138 HA -0.17 -0.15 0.31 -0.75 4.32 3.55 2h5oA1 LYS 138 HB2 -0.12 0.17 -0.33 -0.04 1.87 1.55 2h5oA1 LYS 138 HB3 -0.17 -0.05 0.11 -0.04 1.79 1.64 2h5oA1 LYS 138 HG2 -0.23 -0.16 -0.39 -0.04 1.46 0.64 2h5oA1 LYS 138 HG3 -0.15 0.10 -0.40 -0.04 1.46 0.97 2h5oA1 LYS 138 HD2 -0.13 0.01 -0.15 -0.04 1.69 1.39 2h5oA1 LYS 138 HD3 -0.22 0.00 -0.12 -0.04 1.68 1.30 2h5oA1 LYS 138 HE2 -0.26 0.15 -0.03 -0.04 2.99 2.81 2h5oA1 LYS 138 HE3 -0.17 -0.06 -0.31 -0.04 2.99 2.41 2h5oA1 LYS 139 H -0.16 0.60 0.05 -0.55 8.42 8.36 2h5oA1 LYS 139 HA -0.10 0.31 0.93 -0.75 4.32 4.71 2h5oA1 LYS 139 HB2 -0.14 -0.13 0.07 -0.04 1.87 1.63 2h5oA1 LYS 139 HB3 -0.10 -0.10 0.19 -0.04 1.79 1.75 2h5oA1 LYS 139 HG2 -0.09 0.17 -0.49 -0.04 1.46 1.01 2h5oA1 LYS 139 HG3 -0.09 -0.03 -0.13 -0.04 1.46 1.17 2h5oA1 LYS 139 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.60 2h5oA1 LYS 139 HD3 -0.06 0.08 -0.08 -0.04 1.68 1.58 2h5oA1 LYS 139 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.89 2h5oA1 LYS 139 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2h5oA1 THR 140 H -0.15 0.13 -0.23 -0.55 8.28 7.47 2h5oA1 THR 140 HA -0.14 0.27 0.97 -0.75 4.39 4.74 2h5oA1 THR 140 HB -0.22 0.03 0.04 -0.04 4.32 4.13 2h5oA1 THR 140 HG23 -0.21 0.02 -0.24 -0.04 1.22 0.75 2h5oA1 MET 141 H -0.14 0.64 0.14 -0.55 8.47 8.56 2h5oA1 MET 141 HA -0.04 0.10 0.64 -0.75 4.52 4.46 2h5oA1 MET 141 HB2 -0.01 0.01 0.07 -0.04 2.15 2.19 2h5oA1 MET 141 HB3 -0.04 0.07 -0.37 -0.04 2.03 1.65 2h5oA1 MET 141 HG2 -0.08 -0.07 -0.75 -0.04 2.63 1.68 2h5oA1 MET 141 HG3 -0.05 0.01 -0.20 -0.04 2.56 2.27 2h5oA1 MET 141 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 2h5oA1 GLY 142 H -0.20 -0.02 0.04 -0.55 8.43 7.70 2h5oA1 GLY 142 HA2 -0.08 -0.06 0.36 -0.51 4.01 3.72 2h5oA1 GLY 142 HA3 0.04 0.27 0.55 -0.51 4.01 4.35 2h5oA1 TRP 143 H 0.29 0.16 0.19 -0.55 7.97 8.06 2h5oA1 TRP 143 HA 0.12 0.07 0.74 -0.75 4.62 4.79 2h5oA1 TRP 143 HB2 0.09 0.02 0.14 -0.04 3.23 3.44 2h5oA1 TRP 143 HB3 0.07 0.17 0.01 -0.04 3.23 3.45 2h5oA1 TRP 143 HD1 0.13 -0.02 -0.02 -0.04 7.22 7.27 2h5oA1 TRP 143 HE1 0.12 0.32 0.04 -0.04 10.20 10.65 2h5oA1 TRP 143 HE3 0.08 0.10 -0.34 -0.04 7.59 7.39 2h5oA1 TRP 143 HZ2 0.21 0.09 -0.20 -0.04 7.44 7.49 2h5oA1 TRP 143 HZ3 0.07 -0.02 -0.36 -0.04 7.13 6.78 2h5oA1 TRP 143 HH2 0.31 -0.03 -0.20 -0.04 7.19 7.23 2h5oA1 GLU 144 H 0.31 0.56 0.40 -0.55 8.60 9.32 2h5oA1 GLU 144 HA 0.17 0.04 0.71 -0.75 4.29 4.45 2h5oA1 GLU 144 HB2 0.15 -0.02 0.16 -0.04 2.09 2.34 2h5oA1 GLU 144 HB3 0.09 0.00 0.17 -0.04 1.99 2.21 2h5oA1 GLU 144 HG2 0.25 0.01 0.05 -0.04 2.34 2.61 2h5oA1 GLU 144 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2h5oA1 ALA 145 H 0.10 0.04 0.19 -0.55 8.40 8.19 2h5oA1 ALA 145 HA 0.07 0.15 0.70 -0.75 4.34 4.51 2h5oA1 ALA 145 HB3 0.05 -0.00 0.13 -0.04 1.41 1.54 2h5oA1 SER 146 H 0.01 0.63 0.42 -0.55 8.46 8.96 2h5oA1 SER 146 HA -0.01 0.16 0.92 -0.75 4.49 4.81 2h5oA1 SER 146 HB2 -0.09 -0.02 0.02 -0.04 3.95 3.82 2h5oA1 SER 146 HB3 -0.10 -0.02 -0.09 -0.04 3.93 3.68 2h5oA1 SER 147 H -0.04 0.20 0.14 -0.55 8.46 8.22 2h5oA1 SER 147 HA -0.05 0.27 0.91 -0.75 4.49 4.86 2h5oA1 SER 147 HB2 -0.03 -0.04 0.20 -0.04 3.95 4.04 2h5oA1 SER 147 HB3 -0.04 0.01 -0.03 -0.04 3.93 3.83 2h5oA1 GLU 148 H -0.10 0.81 0.18 -0.55 8.60 8.95 2h5oA1 GLU 148 HA -0.09 0.24 0.85 -0.75 4.29 4.54 2h5oA1 GLU 148 HB2 -0.14 -0.02 -0.05 -0.04 2.09 1.84 2h5oA1 GLU 148 HB3 -0.16 -0.03 0.15 -0.04 1.99 1.91 2h5oA1 GLU 148 HG2 -0.11 0.00 -0.30 -0.04 2.34 1.89 2h5oA1 GLU 148 HG3 -0.09 0.01 -0.24 -0.04 2.34 1.97 2h5oA1 ARG 149 H -0.05 0.65 0.37 -0.55 8.46 8.87 2h5oA1 ARG 149 HA -0.08 0.12 0.77 -0.75 4.34 4.39 2h5oA1 ARG 149 HB2 0.02 -0.04 0.25 -0.04 1.90 2.09 2h5oA1 ARG 149 HB3 0.01 0.03 0.06 -0.04 1.80 1.87 2h5oA1 ARG 149 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 2h5oA1 ARG 149 HG3 -0.03 0.00 0.08 -0.04 1.67 1.67 2h5oA1 ARG 149 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 2h5oA1 ARG 149 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 2h5oA1 MET 150 H -0.20 0.77 0.55 -0.55 8.47 9.03 2h5oA1 MET 150 HA -0.11 0.38 1.01 -0.75 4.52 5.04 2h5oA1 MET 150 HB2 -0.69 -0.05 0.06 -0.04 2.15 1.42 2h5oA1 MET 150 HB3 -0.21 -0.01 -0.07 -0.04 2.03 1.70 2h5oA1 MET 150 HG2 -0.42 0.05 -0.12 -0.04 2.63 2.10 2h5oA1 MET 150 HG3 -0.71 -0.04 -0.13 -0.04 2.56 1.64 2h5oA1 MET 150 HE3 -0.22 -0.01 -0.15 -0.04 2.10 1.67 2h5oA1 TYR 151 H -0.19 0.66 0.37 -0.55 8.29 8.58 2h5oA1 TYR 151 HA -0.01 0.07 0.61 -0.75 4.56 4.49 2h5oA1 TYR 151 HB2 -0.02 0.03 0.11 -0.04 3.06 3.14 2h5oA1 TYR 151 HB3 -0.02 0.03 -0.06 -0.04 2.98 2.88 2h5oA1 TYR 151 HD2 -0.03 0.11 -0.25 -0.04 7.15 6.93 2h5oA1 TYR 151 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 2h5oA1 PRO 152 HA -0.13 0.24 0.85 -0.51 4.44 4.89 2h5oA1 PRO 152 HB2 -0.02 -0.07 0.03 -0.04 2.28 2.17 2h5oA1 PRO 152 HB3 -0.06 0.16 0.10 -0.04 2.02 2.17 2h5oA1 PRO 152 HG2 0.06 -0.05 0.18 -0.04 2.03 2.18 2h5oA1 PRO 152 HG3 0.02 0.11 0.16 -0.04 2.03 2.28 2h5oA1 PRO 152 HD2 0.14 0.00 0.23 -0.04 3.68 4.02 2h5oA1 PRO 152 HD3 0.07 0.21 -0.18 -0.04 3.65 3.71 2h5oA1 GLU 153 H -0.12 0.62 0.31 -0.55 8.60 8.86 2h5oA1 GLU 153 HA 0.03 0.03 0.36 -0.75 4.29 3.95 2h5oA1 GLU 153 HB2 0.22 0.11 0.08 -0.04 2.09 2.46 2h5oA1 GLU 153 HB3 -0.16 -0.00 -0.14 -0.04 1.99 1.66 2h5oA1 GLU 153 HG2 -0.01 0.00 -0.46 -0.04 2.34 1.82 2h5oA1 GLU 153 HG3 0.04 -0.08 -0.08 -0.04 2.34 2.18 2h5oA1 ASP 154 H 0.01 0.16 0.12 -0.55 8.40 8.14 2h5oA1 ASP 154 HA -0.00 0.02 0.34 -0.75 4.63 4.24 2h5oA1 ASP 154 HB2 0.00 -0.03 -0.08 -0.04 2.71 2.55 2h5oA1 ASP 154 HB3 -0.02 0.19 -0.18 -0.04 2.70 2.65 2h5oA1 GLY 155 H -0.02 0.02 -0.20 -0.55 8.43 7.68 2h5oA1 GLY 155 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.72 2h5oA1 GLY 155 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2h5oA1 ALA 156 H -0.06 0.27 -0.30 -0.55 8.40 7.76 2h5oA1 ALA 156 HA -0.04 0.16 0.95 -0.75 4.34 4.65 2h5oA1 ALA 156 HB3 0.00 0.07 -0.08 -0.04 1.41 1.35 2h5oA1 LEU 157 H -0.16 0.74 0.35 -0.55 8.37 8.76 2h5oA1 LEU 157 HA -0.25 0.16 0.99 -0.75 4.35 4.49 2h5oA1 LEU 157 HB2 -0.80 -0.01 0.01 -0.04 1.64 0.80 2h5oA1 LEU 157 HB3 -0.19 -0.05 0.15 -0.04 1.64 1.52 2h5oA1 LEU 157 HG -0.12 0.02 -0.21 -0.04 1.64 1.29 2h5oA1 LEU 157 HD13 -0.12 0.02 -0.24 -0.04 0.93 0.55 2h5oA1 LEU 157 HD23 -0.40 -0.01 -0.08 -0.04 0.89 0.35 2h5oA1 LYS 158 H -0.36 0.68 0.35 -0.55 8.42 8.54 2h5oA1 LYS 158 HA -0.16 0.26 1.07 -0.75 4.32 4.74 2h5oA1 LYS 158 HB2 -1.21 -0.03 0.10 -0.04 1.87 0.70 2h5oA1 LYS 158 HB3 -0.37 0.01 0.08 -0.04 1.79 1.47 2h5oA1 LYS 158 HG2 -0.24 -0.11 -0.24 -0.04 1.46 0.83 2h5oA1 LYS 158 HG3 -0.41 -0.01 -0.02 -0.04 1.46 0.99 2h5oA1 LYS 158 HD2 -0.13 0.00 -0.06 -0.04 1.69 1.46 2h5oA1 LYS 158 HD3 -0.14 0.01 -0.06 -0.04 1.68 1.46 2h5oA1 LYS 158 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.76 2h5oA1 LYS 158 HE3 -0.10 0.26 -0.05 -0.04 2.99 3.06 2h5oA1 GLY 159 H -0.08 0.68 0.43 -0.55 8.43 8.91 2h5oA1 GLY 159 HA2 -0.05 0.45 0.97 -0.51 4.01 4.87 2h5oA1 GLY 159 HA3 0.05 -0.06 0.25 -0.51 4.01 3.74 2h5oA1 GLU 160 H -0.01 0.59 0.33 -0.55 8.60 8.97 2h5oA1 GLU 160 HA -0.05 0.36 1.29 -0.75 4.29 5.15 2h5oA1 GLU 160 HB2 0.03 -0.05 0.13 -0.04 2.09 2.17 2h5oA1 GLU 160 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 2h5oA1 GLU 160 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 2h5oA1 GLU 160 HG3 0.17 -0.00 -0.22 -0.04 2.34 2.25 2h5oA1 ILE 161 H -0.08 0.65 0.41 -0.55 8.25 8.68 2h5oA1 ILE 161 HA -0.07 0.26 0.97 -0.75 4.18 4.59 2h5oA1 ILE 161 HB -0.15 -0.07 -0.08 -0.04 1.89 1.55 2h5oA1 ILE 161 HG12 -0.11 0.05 -0.35 -0.04 1.49 1.03 2h5oA1 ILE 161 HG13 -0.13 -0.01 -0.36 -0.04 1.21 0.67 2h5oA1 ILE 161 HG23 -0.11 0.07 -0.21 -0.04 0.93 0.63 2h5oA1 ILE 161 HD13 -0.20 0.00 -0.21 -0.04 0.88 0.44 2h5oA1 LYS 162 H -0.05 0.24 0.16 -0.55 8.42 8.22 2h5oA1 LYS 162 HA -0.06 0.19 1.09 -0.75 4.32 4.78 2h5oA1 LYS 162 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.92 2h5oA1 LYS 162 HB3 -0.03 -0.01 0.23 -0.04 1.79 1.95 2h5oA1 LYS 162 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2h5oA1 LYS 162 HG3 -0.03 0.05 0.01 -0.04 1.46 1.45 2h5oA1 LYS 162 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 2h5oA1 LYS 162 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2h5oA1 LYS 162 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2h5oA1 LYS 162 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2h5oA1 MET 163 H -0.07 0.59 0.20 -0.55 8.47 8.64 2h5oA1 MET 163 HA 0.02 0.15 0.63 -0.75 4.52 4.57 2h5oA1 MET 163 HB2 -0.08 -0.03 0.00 -0.04 2.15 2.00 2h5oA1 MET 163 HB3 -0.09 -0.00 -0.06 -0.04 2.03 1.83 2h5oA1 MET 163 HG2 -0.26 0.04 -0.12 -0.04 2.63 2.25 2h5oA1 MET 163 HG3 -0.21 -0.04 -0.18 -0.04 2.56 2.09 2h5oA1 MET 163 HE3 -1.44 0.01 -0.12 -0.04 2.10 0.51 2h5oA1 ARG 164 H 0.33 0.28 0.12 -0.55 8.46 8.64 2h5oA1 ARG 164 HA 0.21 0.12 0.80 -0.75 4.34 4.72 2h5oA1 ARG 164 HB2 0.11 0.05 0.13 -0.04 1.90 2.15 2h5oA1 ARG 164 HB3 0.08 -0.02 -0.06 -0.04 1.80 1.76 2h5oA1 ARG 164 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 2h5oA1 ARG 164 HG3 0.02 0.00 -0.21 -0.04 1.67 1.44 2h5oA1 ARG 164 HD2 -0.28 -0.04 -0.07 -0.04 3.22 2.79 2h5oA1 ARG 164 HD3 -0.09 0.01 -0.06 -0.04 3.22 3.05 2h5oA1 LEU 165 H 0.18 0.68 0.23 -0.55 8.37 8.92 2h5oA1 LEU 165 HA -0.33 0.12 0.70 -0.75 4.35 4.08 2h5oA1 LEU 165 HB2 -0.98 -0.01 -0.05 -0.04 1.64 0.56 2h5oA1 LEU 165 HB3 0.00 0.04 0.14 -0.04 1.64 1.78 2h5oA1 LEU 165 HG -0.29 0.08 -0.20 -0.04 1.64 1.19 2h5oA1 LEU 165 HD13 -1.14 0.04 -0.16 -0.04 0.93 -0.38 2h5oA1 LEU 165 HD23 -0.30 -0.02 -0.18 -0.04 0.89 0.34 2h5oA1 LYS 166 H -0.07 0.77 0.25 -0.55 8.42 8.82 2h5oA1 LYS 166 HA -0.26 0.10 0.67 -0.75 4.32 4.08 2h5oA1 LYS 166 HB2 -0.06 0.04 -0.11 -0.04 1.87 1.70 2h5oA1 LYS 166 HB3 -0.13 0.08 -0.05 -0.04 1.79 1.65 2h5oA1 LYS 166 HG2 0.07 -0.06 -0.02 -0.04 1.46 1.41 2h5oA1 LYS 166 HG3 0.13 0.02 -0.01 -0.04 1.46 1.55 2h5oA1 LYS 166 HD2 0.10 -0.04 -0.10 -0.04 1.69 1.62 2h5oA1 LYS 166 HD3 0.03 0.13 -0.08 -0.04 1.68 1.73 2h5oA1 LYS 166 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.93 2h5oA1 LYS 166 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2h5oA1 LEU 167 H -0.24 0.73 0.15 -0.55 8.37 8.47 2h5oA1 LEU 167 HA -0.11 0.15 0.84 -0.75 4.35 4.47 2h5oA1 LEU 167 HB2 -0.11 0.16 -0.21 -0.04 1.64 1.43 2h5oA1 LEU 167 HB3 -0.08 -0.08 -0.03 -0.04 1.64 1.42 2h5oA1 LEU 167 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 2h5oA1 LEU 167 HD13 -0.01 -0.02 -0.37 -0.04 0.93 0.49 2h5oA1 LEU 167 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 2h5oA1 LYS 168 H -0.09 0.64 0.16 -0.55 8.42 8.58 2h5oA1 LYS 168 HA -0.05 0.06 0.16 -0.75 4.32 3.73 2h5oA1 LYS 168 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.83 2h5oA1 LYS 168 HB3 -0.04 -0.00 -0.03 -0.04 1.79 1.68 2h5oA1 LYS 168 HG2 -0.05 -0.02 -0.24 -0.04 1.46 1.11 2h5oA1 LYS 168 HG3 -0.08 -0.03 -0.56 -0.04 1.46 0.75 2h5oA1 LYS 168 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 2h5oA1 LYS 168 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.54 2h5oA1 LYS 168 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.86 2h5oA1 LYS 168 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.86 2h5oA1 ASP 169 H -0.06 0.08 -0.35 -0.55 8.40 7.52 2h5oA1 ASP 169 HA -0.03 0.10 0.32 -0.75 4.63 4.27 2h5oA1 ASP 169 HB2 -0.04 0.01 0.06 -0.04 2.71 2.70 2h5oA1 ASP 169 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.70 2h5oA1 GLY 170 H -0.07 0.34 -0.51 -0.55 8.43 7.64 2h5oA1 GLY 170 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 2h5oA1 GLY 170 HA3 -0.03 0.14 0.75 -0.51 4.01 4.36 2h5oA1 GLY 171 H -0.09 0.09 0.12 -0.55 8.43 8.01 2h5oA1 GLY 171 HA2 0.04 0.00 0.35 -0.51 4.01 3.90 2h5oA1 GLY 171 HA3 -0.03 0.20 0.63 -0.51 4.01 4.30 2h5oA1 HIS 172 H 0.16 0.17 0.19 -0.55 8.41 8.38 2h5oA1 HIS 172 HA 0.04 0.16 0.64 -0.75 4.63 4.71 2h5oA1 HIS 172 HB2 0.06 -0.02 -0.05 -0.04 3.26 3.21 2h5oA1 HIS 172 HB3 0.07 -0.01 -0.07 -0.04 3.20 3.16 2h5oA1 HIS 172 HD2 0.05 -0.01 -0.40 -0.04 6.97 6.56 2h5oA1 HIS 172 HE1 0.03 0.01 -0.08 -0.04 7.75 7.66 2h5oA1 TYR 173 H 0.24 0.77 0.29 -0.55 8.29 9.04 2h5oA1 TYR 173 HA 0.10 0.13 0.91 -0.75 4.56 4.94 2h5oA1 TYR 173 HB2 0.03 0.03 -0.07 -0.04 3.06 3.01 2h5oA1 TYR 173 HB3 0.02 0.01 0.09 -0.04 2.98 3.06 2h5oA1 TYR 173 HD2 0.07 0.03 -0.04 -0.04 7.15 7.17 2h5oA1 TYR 173 HE2 -0.05 -0.04 -0.04 -0.04 6.85 6.68 2h5oA1 THR 174 H -0.03 0.11 0.23 -0.55 8.28 8.04 2h5oA1 THR 174 HA 0.06 0.30 0.54 -0.75 4.39 4.53 2h5oA1 THR 174 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 2h5oA1 THR 174 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 2h5oA1 SER 175 H -0.01 0.72 0.33 -0.55 8.46 8.95 2h5oA1 SER 175 HA -0.31 0.21 0.80 -0.75 4.49 4.44 2h5oA1 SER 175 HB2 -0.32 -0.03 -0.25 -0.04 3.95 3.31 2h5oA1 SER 175 HB3 -0.21 -0.04 -0.06 -0.04 3.93 3.57 2h5oA1 GLU 176 H -0.20 0.64 0.28 -0.55 8.60 8.78 2h5oA1 GLU 176 HA -0.11 0.17 0.99 -0.75 4.29 4.59 2h5oA1 GLU 176 HB2 -0.09 0.02 0.28 -0.04 2.09 2.25 2h5oA1 GLU 176 HB3 -0.07 0.04 0.08 -0.04 1.99 1.99 2h5oA1 VAL 177 H -0.12 0.75 0.47 -0.55 8.24 8.79 2h5oA1 VAL 177 HA -0.14 0.31 1.21 -0.75 4.13 4.76 2h5oA1 VAL 177 HB -0.17 -0.06 0.11 -0.04 2.12 1.96 2h5oA1 VAL 177 HG13 -0.18 0.01 -0.24 -0.04 0.97 0.52 2h5oA1 VAL 177 HG23 -0.25 -0.01 -0.24 -0.04 0.95 0.41 2h5oA1 LYS 178 H -0.09 0.67 0.44 -0.55 8.42 8.89 2h5oA1 LYS 178 HA -0.08 0.32 1.08 -0.75 4.32 4.89 2h5oA1 LYS 178 HB2 -0.05 -0.03 0.19 -0.04 1.87 1.93 2h5oA1 LYS 178 HB3 -0.05 0.03 0.07 -0.04 1.79 1.79 2h5oA1 LYS 178 HG2 -0.02 0.06 0.07 -0.04 1.46 1.53 2h5oA1 LYS 178 HG3 -0.05 -0.07 -0.31 -0.04 1.46 0.99 2h5oA1 LYS 178 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.57 2h5oA1 LYS 178 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2h5oA1 LYS 178 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2h5oA1 LYS 178 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 2h5oA1 THR 179 H -0.13 0.70 0.40 -0.55 8.28 8.70 2h5oA1 THR 179 HA -0.16 0.34 1.15 -0.75 4.39 4.96 2h5oA1 THR 179 HB -0.44 -0.07 0.00 -0.04 4.32 3.77 2h5oA1 THR 179 HG23 -0.81 0.00 -0.25 -0.04 1.22 0.13 2h5oA1 THR 180 H -0.15 0.68 0.39 -0.55 8.28 8.64 2h5oA1 THR 180 HA -0.14 0.22 1.03 -0.75 4.39 4.75 2h5oA1 THR 180 HB -0.04 -0.04 0.17 -0.04 4.32 4.37 2h5oA1 THR 180 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 2h5oA1 TYR 181 H 0.10 0.80 0.32 -0.55 8.29 8.96 2h5oA1 TYR 181 HA 0.34 0.24 0.98 -0.75 4.56 5.36 2h5oA1 TYR 181 HB2 0.13 -0.03 0.13 -0.04 3.06 3.25 2h5oA1 TYR 181 HB3 0.36 -0.02 -0.04 -0.04 2.98 3.25 2h5oA1 TYR 181 HD2 0.14 0.13 -0.12 -0.04 7.15 7.26 2h5oA1 TYR 181 HE2 -0.50 -0.00 -0.17 -0.04 6.85 6.14 2h5oA1 LYS 182 H 0.38 0.69 0.30 -0.55 8.42 9.24 2h5oA1 LYS 182 HA 0.31 0.09 1.07 -0.75 4.32 5.03 2h5oA1 LYS 182 HB2 0.11 -0.04 -0.22 -0.04 1.87 1.68 2h5oA1 LYS 182 HB3 0.12 -0.04 0.08 -0.04 1.79 1.91 2h5oA1 LYS 182 HG2 0.08 0.14 -0.12 -0.04 1.46 1.52 2h5oA1 LYS 182 HG3 0.13 0.05 0.12 -0.04 1.46 1.72 2h5oA1 LYS 182 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.56 2h5oA1 LYS 182 HD3 0.04 -0.07 -0.07 -0.04 1.68 1.55 2h5oA1 LYS 182 HE2 0.02 0.00 -0.05 -0.04 2.99 2.93 2h5oA1 LYS 182 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.87 2h5oA1 ALA 183 H 0.23 0.13 0.16 -0.55 8.40 8.38 2h5oA1 ALA 183 HA -0.00 0.08 0.69 -0.75 4.34 4.35 2h5oA1 ALA 183 HB3 -0.39 0.01 0.14 -0.04 1.41 1.13 2h5oA1 LYS 184 H -0.04 0.66 0.38 -0.55 8.42 8.87 2h5oA1 LYS 184 HA 0.00 0.07 0.47 -0.75 4.32 4.12 2h5oA1 LYS 184 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.80 2h5oA1 LYS 184 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.72 2h5oA1 LYS 184 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 2h5oA1 LYS 184 HG3 -0.00 -0.03 -0.14 -0.04 1.46 1.24 2h5oA1 LYS 184 HD2 -0.04 0.13 -0.44 -0.04 1.69 1.30 2h5oA1 LYS 184 HD3 -0.02 -0.09 -0.07 -0.04 1.68 1.45 2h5oA1 LYS 184 HE2 -0.04 -0.12 -0.08 -0.04 2.99 2.71 2h5oA1 LYS 184 HE3 -0.07 -0.04 -0.22 -0.04 2.99 2.62 2h5oA1 LYS 185 H -0.06 0.19 -0.15 -0.55 8.42 7.85 2h5oA1 LYS 185 HA -0.01 0.12 0.68 -0.75 4.32 4.36 2h5oA1 LYS 185 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 2h5oA1 LYS 185 HB3 -0.02 -0.04 -0.05 -0.04 1.79 1.63 2h5oA1 LYS 185 HG2 -0.07 -0.09 0.02 -0.04 1.46 1.27 2h5oA1 LYS 185 HG3 -0.06 0.16 -0.36 -0.04 1.46 1.16 2h5oA1 LYS 185 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2h5oA1 LYS 185 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 2h5oA1 LYS 185 HE2 -0.08 -0.04 0.06 -0.04 2.99 2.90 2h5oA1 LYS 185 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2h5oA1 PRO 186 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2h5oA1 PRO 186 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.20 2h5oA1 PRO 186 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2h5oA1 PRO 186 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 2h5oA1 PRO 186 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2h5oA1 PRO 186 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2h5oA1 PRO 186 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 2h5oA1 VAL 187 H 0.02 0.26 0.23 -0.55 8.24 8.21 2h5oA1 VAL 187 HA -0.03 0.11 0.59 -0.75 4.13 4.05 2h5oA1 VAL 187 HB -0.11 0.02 0.02 -0.04 2.12 2.00 2h5oA1 VAL 187 HG13 -0.23 0.03 -0.28 -0.04 0.97 0.45 2h5oA1 VAL 187 HG23 -0.19 0.02 -0.25 -0.04 0.95 0.49 2h5oA1 GLN 188 H -0.01 0.13 0.05 -0.55 8.47 8.09 2h5oA1 GLN 188 HA 0.02 -0.00 0.41 -0.75 4.36 4.03 2h5oA1 GLN 188 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.18 2h5oA1 GLN 188 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 2h5oA1 GLN 188 HG2 -0.02 0.00 -0.08 -0.04 2.40 2.27 2h5oA1 GLN 188 HG3 -0.01 0.10 -0.39 -0.04 2.39 2.04 2h5oA1 GLN 188 HE21 -0.01 -0.09 0.03 -0.04 6.97 6.86 2h5oA1 GLN 188 HE22 -0.01 0.53 0.02 -0.04 7.69 8.18 2h5oA1 LEU 189 H 0.01 0.06 0.20 -0.55 8.37 8.09 2h5oA1 LEU 189 HA -0.05 0.15 0.81 -0.75 4.35 4.50 2h5oA1 LEU 189 HB2 -0.05 -0.10 0.12 -0.04 1.64 1.58 2h5oA1 LEU 189 HB3 -0.13 0.14 0.01 -0.04 1.64 1.63 2h5oA1 LEU 189 HG 0.01 0.12 -0.07 -0.04 1.64 1.66 2h5oA1 LEU 189 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2h5oA1 LEU 189 HD23 -0.59 -0.01 -0.22 -0.04 0.89 0.03 2h5oA1 PRO 190 HA -0.06 0.05 0.53 -0.51 4.44 4.45 2h5oA1 PRO 190 HB2 -0.12 0.23 0.04 -0.04 2.28 2.39 2h5oA1 PRO 190 HB3 -0.21 0.11 0.09 -0.04 2.02 1.96 2h5oA1 PRO 190 HG2 0.04 0.03 -0.15 -0.04 2.03 1.91 2h5oA1 PRO 190 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.95 2h5oA1 PRO 190 HD2 -0.27 0.03 0.14 -0.04 3.68 3.54 2h5oA1 PRO 190 HD3 -0.14 0.13 0.12 -0.04 3.65 3.72 2h5oA1 GLY 191 H 0.00 0.08 0.14 -0.55 8.43 8.11 2h5oA1 GLY 191 HA2 0.04 0.12 0.81 -0.51 4.01 4.48 2h5oA1 GLY 191 HA3 0.06 0.01 0.39 -0.51 4.01 3.95 2h5oA1 ALA 192 H 0.09 0.04 0.19 -0.55 8.40 8.17 2h5oA1 ALA 192 HA 0.17 0.18 0.58 -0.75 4.34 4.52 2h5oA1 ALA 192 HB3 0.09 -0.02 0.21 -0.04 1.41 1.65 2h5oA1 TYR 193 H 0.07 0.67 0.46 -0.55 8.29 8.94 2h5oA1 TYR 193 HA 0.03 -0.04 0.64 -0.75 4.56 4.43 2h5oA1 TYR 193 HB2 -0.10 0.09 0.17 -0.04 3.06 3.17 2h5oA1 TYR 193 HB3 -0.03 0.12 -0.27 -0.04 2.98 2.76 2h5oA1 TYR 193 HD2 -0.06 0.13 -0.06 -0.04 7.15 7.11 2h5oA1 TYR 193 HE2 -0.09 -0.02 -0.11 -0.04 6.85 6.58 2h5oA1 ILE 194 H 0.08 0.69 0.43 -0.55 8.25 8.90 2h5oA1 ILE 194 HA -0.19 0.26 1.15 -0.75 4.18 4.65 2h5oA1 ILE 194 HB -0.01 0.03 0.11 -0.04 1.89 1.98 2h5oA1 ILE 194 HG12 -0.03 0.00 -0.13 -0.04 1.49 1.29 2h5oA1 ILE 194 HG13 0.01 -0.11 -0.27 -0.04 1.21 0.80 2h5oA1 ILE 194 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.54 2h5oA1 ILE 194 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2h5oA1 VAL 195 H -0.22 0.75 0.31 -0.55 8.24 8.53 2h5oA1 VAL 195 HA -0.10 0.25 0.95 -0.75 4.13 4.47 2h5oA1 VAL 195 HB -0.19 -0.05 0.10 -0.04 2.12 1.95 2h5oA1 VAL 195 HG13 -0.13 -0.00 -0.32 -0.04 0.97 0.47 2h5oA1 VAL 195 HG23 -0.20 0.00 -0.14 -0.04 0.95 0.57 2h5oA1 GLY 196 H -0.05 0.75 0.28 -0.55 8.43 8.86 2h5oA1 GLY 196 HA2 -0.04 0.21 1.02 -0.51 4.01 4.69 2h5oA1 GLY 196 HA3 -0.02 -0.01 0.40 -0.51 4.01 3.87 2h5oA1 ILE 197 H -0.03 0.65 0.41 -0.55 8.25 8.72 2h5oA1 ILE 197 HA -0.03 0.40 1.09 -0.75 4.18 4.89 2h5oA1 ILE 197 HB -0.08 -0.09 0.03 -0.04 1.89 1.70 2h5oA1 ILE 197 HG12 -0.11 0.05 -0.25 -0.04 1.49 1.14 2h5oA1 ILE 197 HG13 -0.10 -0.07 -0.77 -0.04 1.21 0.23 2h5oA1 ILE 197 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.58 2h5oA1 ILE 197 HD13 -0.16 -0.02 -0.18 -0.04 0.88 0.47 2h5oA1 LYS 198 H 0.02 0.68 0.37 -0.55 8.42 8.94 2h5oA1 LYS 198 HA 0.07 0.10 0.65 -0.75 4.32 4.39 2h5oA1 LYS 198 HB2 0.07 0.00 0.00 -0.04 1.87 1.91 2h5oA1 LYS 198 HB3 0.10 -0.01 0.12 -0.04 1.79 1.95 2h5oA1 LYS 198 HG2 0.11 -0.03 -0.05 -0.04 1.46 1.44 2h5oA1 LYS 198 HG3 0.14 0.04 -0.32 -0.04 1.46 1.28 2h5oA1 LYS 198 HD2 0.13 0.04 -0.03 -0.04 1.69 1.79 2h5oA1 LYS 198 HD3 0.10 -0.12 0.09 -0.04 1.68 1.71 2h5oA1 LYS 198 HE2 0.13 -0.10 0.08 -0.04 2.99 3.05 2h5oA1 LYS 198 HE3 0.11 -0.07 -0.02 -0.04 2.99 2.98 2h5oA1 LEU 199 H 0.14 0.26 0.09 -0.55 8.37 8.31 2h5oA1 LEU 199 HA 0.14 0.35 1.03 -0.75 4.35 5.11 2h5oA1 LEU 199 HB2 0.06 0.01 -0.16 -0.04 1.64 1.51 2h5oA1 LEU 199 HB3 0.18 -0.05 0.02 -0.04 1.64 1.75 2h5oA1 LEU 199 HG 0.30 0.00 -0.35 -0.04 1.64 1.55 2h5oA1 LEU 199 HD13 0.18 0.06 -0.22 -0.04 0.93 0.90 2h5oA1 LEU 199 HD23 0.13 -0.04 -0.35 -0.04 0.89 0.60 2h5oA1 ASP 200 H 0.23 0.73 0.36 -0.55 8.40 9.18 2h5oA1 ASP 200 HA 0.22 0.12 0.90 -0.75 4.63 5.11 2h5oA1 ASP 200 HB2 0.20 -0.03 0.01 -0.04 2.71 2.85 2h5oA1 ASP 200 HB3 0.14 0.12 -0.14 -0.04 2.70 2.77 2h5oA1 ILE 201 H 0.21 0.12 0.10 -0.55 8.25 8.13 2h5oA1 ILE 201 HA 0.16 0.15 0.88 -0.75 4.18 4.62 2h5oA1 ILE 201 HB 0.17 -0.01 0.12 -0.04 1.89 2.14 2h5oA1 ILE 201 HG12 0.23 0.05 -0.07 -0.04 1.49 1.66 2h5oA1 ILE 201 HG13 0.32 -0.07 -0.04 -0.04 1.21 1.38 2h5oA1 ILE 201 HG23 0.09 0.03 -0.15 -0.04 0.93 0.85 2h5oA1 ILE 201 HD13 0.31 -0.01 -0.09 -0.04 0.88 1.05 2h5oA1 THR 202 H 0.08 0.47 0.37 -0.55 8.28 8.66 2h5oA1 THR 202 HA 0.04 0.17 0.75 -0.75 4.39 4.59 2h5oA1 THR 202 HB -0.00 -0.01 0.04 -0.04 4.32 4.30 2h5oA1 THR 202 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 2h5oA1 SER 203 H -0.01 0.39 0.27 -0.55 8.46 8.56 2h5oA1 SER 203 HA -0.15 0.14 0.61 -0.75 4.49 4.33 2h5oA1 SER 203 HB2 -0.07 0.10 -0.12 -0.04 3.95 3.82 2h5oA1 SER 203 HB3 -0.07 -0.10 -0.01 -0.04 3.93 3.71 2h5oA1 HIS 204 H -0.48 0.36 0.22 -0.55 8.41 7.96 2h5oA1 HIS 204 HA -0.32 0.23 0.72 -0.75 4.63 4.50 2h5oA1 HIS 204 HB2 -0.81 -0.03 0.22 -0.04 3.26 2.59 2h5oA1 HIS 204 HB3 -0.47 0.01 0.03 -0.04 3.20 2.74 2h5oA1 HIS 204 HD2 -0.18 -0.02 -0.19 -0.04 6.97 6.54 2h5oA1 HIS 204 HE1 -0.23 0.02 -0.06 -0.04 7.75 7.44 2h5oA1 ASN 205 H -0.18 0.37 0.31 -0.55 8.53 8.48 2h5oA1 ASN 205 HA -0.17 0.22 0.83 -0.75 4.76 4.89 2h5oA1 ASN 205 HB2 -0.08 -0.04 0.24 -0.04 2.88 2.96 2h5oA1 ASN 205 HB3 -0.11 0.10 0.16 -0.04 2.79 2.90 2h5oA1 ASN 205 HD21 -0.05 0.00 -0.03 -0.04 7.03 6.92 2h5oA1 ASN 205 HD22 -0.05 0.12 0.04 -0.04 7.74 7.80 2h5oA1 GLU 206 H -0.06 0.15 0.18 -0.55 8.60 8.32 2h5oA1 GLU 206 HA -0.01 0.16 0.11 -0.75 4.29 3.78 2h5oA1 GLU 206 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 2h5oA1 GLU 206 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.03 2h5oA1 GLU 206 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 2h5oA1 GLU 206 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 2h5oA1 ASP 207 H -0.02 -0.06 -0.18 -0.55 8.40 7.59 2h5oA1 ASP 207 HA 0.08 0.30 0.73 -0.75 4.63 5.00 2h5oA1 ASP 207 HB2 0.01 0.08 0.15 -0.04 2.71 2.92 2h5oA1 ASP 207 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 2h5oA1 TYR 208 H -0.10 0.39 -0.35 -0.55 8.29 7.68 2h5oA1 TYR 208 HA -0.19 0.05 0.27 -0.75 4.56 3.93 2h5oA1 TYR 208 HB2 -0.11 0.22 -0.14 -0.04 3.06 2.98 2h5oA1 TYR 208 HB3 -0.20 -0.06 0.19 -0.04 2.98 2.87 2h5oA1 TYR 208 HD2 -0.30 -0.01 -0.13 -0.04 7.15 6.67 2h5oA1 TYR 208 HE2 -0.34 0.02 -0.03 -0.04 6.85 6.45 2h5oA1 THR 209 H -0.03 -0.06 -0.32 -0.55 8.28 7.32 2h5oA1 THR 209 HA 0.03 0.24 0.99 -0.75 4.39 4.89 2h5oA1 THR 209 HB 0.02 0.09 0.19 -0.04 4.32 4.58 2h5oA1 THR 209 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2h5oA1 ILE 210 H -0.14 -0.01 0.00 -0.55 8.25 7.56 2h5oA1 ILE 210 HA -0.12 0.43 0.85 -0.75 4.18 4.58 2h5oA1 ILE 210 HB -0.10 -0.16 0.13 -0.04 1.89 1.72 2h5oA1 ILE 210 HG12 -0.04 0.13 0.07 -0.04 1.49 1.61 2h5oA1 ILE 210 HG13 -0.05 -0.11 -0.31 -0.04 1.21 0.70 2h5oA1 ILE 210 HG23 -0.09 0.03 -0.13 -0.04 0.93 0.69 2h5oA1 ILE 210 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.77 2h5oA1 VAL 211 H -0.26 0.71 0.28 -0.55 8.24 8.41 2h5oA1 VAL 211 HA -0.31 0.22 1.06 -0.75 4.13 4.34 2h5oA1 VAL 211 HB -1.05 -0.02 0.01 -0.04 2.12 1.02 2h5oA1 VAL 211 HG13 -0.70 -0.00 -0.14 -0.04 0.97 0.09 2h5oA1 VAL 211 HG23 -1.28 -0.01 -0.23 -0.04 0.95 -0.61 2h5oA1 GLU 212 H -0.11 0.71 0.40 -0.55 8.60 9.05 2h5oA1 GLU 212 HA -0.01 0.42 1.29 -0.75 4.29 5.23 2h5oA1 GLU 212 HB2 -0.02 -0.11 0.15 -0.04 2.09 2.07 2h5oA1 GLU 212 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 2h5oA1 GLU 212 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 2h5oA1 GLU 212 HG3 -0.07 -0.09 -0.20 -0.04 2.34 1.94 2h5oA1 GLN 213 H 0.11 0.65 0.45 -0.55 8.47 9.14 2h5oA1 GLN 213 HA 0.17 0.13 1.18 -0.75 4.36 5.09 2h5oA1 GLN 213 HB2 0.26 0.06 -0.12 -0.04 2.15 2.31 2h5oA1 GLN 213 HB3 0.26 -0.05 -0.17 -0.04 2.02 2.02 2h5oA1 GLN 213 HG2 0.25 -0.01 -0.12 -0.04 2.40 2.47 2h5oA1 GLN 213 HG3 0.26 0.03 -0.11 -0.04 2.39 2.53 2h5oA1 GLN 213 HE21 0.45 0.28 -0.03 -0.04 6.97 7.62 2h5oA1 GLN 213 HE22 0.32 0.02 -0.20 -0.04 7.69 7.79 2h5oA1 TYR 214 H 0.27 0.68 0.43 -0.55 8.29 9.12 2h5oA1 TYR 214 HA 0.12 0.30 1.11 -0.75 4.56 5.33 2h5oA1 TYR 214 HB2 0.07 -0.06 0.02 -0.04 3.06 3.04 2h5oA1 TYR 214 HB3 0.08 -0.03 0.16 -0.04 2.98 3.15 2h5oA1 TYR 214 HD2 0.09 -0.05 -0.14 -0.04 7.15 7.02 2h5oA1 TYR 214 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 2h5oA1 GLU 215 H -0.35 0.70 0.43 -0.55 8.60 8.83 2h5oA1 GLU 215 HA -0.04 0.32 1.07 -0.75 4.29 4.89 2h5oA1 GLU 215 HB2 0.01 -0.07 -0.23 -0.04 2.09 1.75 2h5oA1 GLU 215 HB3 -0.08 0.01 -0.11 -0.04 1.99 1.77 2h5oA1 GLU 215 HG2 -0.04 0.09 -0.13 -0.04 2.34 2.21 2h5oA1 GLU 215 HG3 -0.02 -0.09 -0.23 -0.04 2.34 1.95 2h5oA1 ARG 216 H -0.04 0.53 0.37 -0.55 8.46 8.78 2h5oA1 ARG 216 HA -0.01 0.36 1.09 -0.75 4.34 5.03 2h5oA1 ARG 216 HB2 0.09 -0.07 0.18 -0.04 1.90 2.06 2h5oA1 ARG 216 HB3 0.07 0.00 0.03 -0.04 1.80 1.86 2h5oA1 ARG 216 HG2 0.13 0.08 0.15 -0.04 1.67 2.00 2h5oA1 ARG 216 HG3 0.29 -0.09 -0.03 -0.04 1.67 1.80 2h5oA1 ARG 216 HD2 0.14 0.00 -0.01 -0.04 3.22 3.31 2h5oA1 ARG 216 HD3 0.12 0.00 -0.01 -0.04 3.22 3.29 2h5oA1 ALA 217 H 0.03 0.73 0.35 -0.55 8.40 8.96 2h5oA1 ALA 217 HA -0.03 0.37 1.05 -0.75 4.34 4.98 2h5oA1 ALA 217 HB3 -0.07 0.00 -0.13 -0.04 1.41 1.17 2h5oA1 GLU 218 H -0.04 0.58 0.33 -0.55 8.60 8.92 2h5oA1 GLU 218 HA -0.06 0.16 0.96 -0.75 4.29 4.60 2h5oA1 GLU 218 HB2 0.02 0.05 -0.11 -0.04 2.09 2.01 2h5oA1 GLU 218 HB3 0.00 -0.08 0.08 -0.04 1.99 1.96 2h5oA1 GLU 218 HG2 -0.01 0.13 -0.21 -0.04 2.34 2.21 2h5oA1 GLU 218 HG3 -0.00 0.07 0.08 -0.04 2.34 2.44 2h5oA1 GLY 219 H -0.20 0.80 0.34 -0.55 8.43 8.83 2h5oA1 GLY 219 HA2 -0.01 0.20 0.94 -0.51 4.01 4.63 2h5oA1 GLY 219 HA3 -0.10 -0.02 0.40 -0.51 4.01 3.78 2h5oA1 ARG 220 H 0.08 0.70 0.51 -0.55 8.46 9.19 2h5oA1 ARG 220 HA -0.04 0.04 0.59 -0.75 4.34 4.17 2h5oA1 ARG 220 HB2 0.03 -0.06 0.12 -0.04 1.90 1.94 2h5oA1 ARG 220 HB3 0.01 0.09 -0.23 -0.04 1.80 1.63 2h5oA1 ARG 220 HG2 0.01 0.07 0.05 -0.04 1.67 1.75 2h5oA1 ARG 220 HG3 0.04 0.10 -0.25 -0.04 1.67 1.51 2h5oA1 ARG 220 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 2h5oA1 ARG 220 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2h5oA1 HIS 221 H 0.08 0.10 0.09 -0.55 8.41 8.13 2h5oA1 HIS 221 HA 0.10 0.20 0.49 -0.75 4.63 4.66 2h5oA1 HIS 221 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 2h5oA1 HIS 221 HB3 0.03 0.04 0.10 -0.04 3.20 3.33 2h5oA1 HIS 221 HD2 0.01 -0.03 0.01 -0.04 6.97 6.93 2h5oA1 HIS 221 HE1 -0.02 0.05 -0.05 -0.04 7.75 7.69