============================================================================= 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. TRP 7 1.040 86.803 17.758 36.571 -99.200 -91.000 TRP6 7 1.020 86.116 16.469 38.436 -99.200 -91.000 TYR 12 0.840 86.844 12.313 37.032 -99.200 -91.000 TRP 25 1.040 81.020 16.557 15.175 -99.200 -91.000 TRP6 25 1.020 80.119 14.348 15.445 -99.200 -91.000 PHE 27 1.000 89.109 13.753 17.823 -99.200 -91.000 PHE 38 1.000 88.934 7.836 36.349 -99.200 -91.000 PHE 68 1.000 74.200 21.137 16.547 -99.200 -91.000 PHE 73 1.000 77.722 14.143 25.288 -99.200 -91.000 TYR 75 0.840 75.897 6.213 17.684 -99.200 -91.000 TYR 88 0.840 84.219 2.246 14.478 -99.200 -91.000 TYR 90 0.840 89.878 10.833 13.656 -99.200 -91.000 TYR 99 0.840 78.239 -0.325 18.607 -99.200 -91.000 PHE 111 1.000 71.516 15.416 25.402 -99.200 -91.000 HIS 140 0.900 87.827 35.580 16.161 -99.200 -91.000 PHE 143 1.000 91.203 28.585 20.412 -99.200 -91.000 PHE 145 1.000 97.746 30.459 12.985 -99.200 -91.000 TYR 146 0.840 96.739 29.742 24.146 -99.200 -91.000 TYR 151 0.840 91.716 33.238 22.490 -99.200 -91.000 PHE 152 1.000 89.001 39.715 26.396 -99.200 -91.000 HIS 163 0.900 87.476 23.534 17.933 -99.200 -91.000 TYR 170 0.840 86.211 26.075 38.425 -99.200 -91.000 PHE 172 1.000 92.841 31.441 42.153 -99.200 -91.000 TYR 182 0.840 93.191 29.225 34.594 -99.200 -91.000 TRP 183 1.040 85.328 29.095 31.549 -99.200 -91.000 TRP6 183 1.020 84.069 27.961 33.216 -99.200 -91.000 TRP 189 1.040 92.434 21.965 16.577 -99.200 -91.000 TRP6 189 1.020 92.206 24.313 16.691 -99.200 -91.000 TRP 193 1.040 96.488 25.054 19.005 -99.200 -91.000 TRP6 193 1.020 95.170 25.403 20.962 -99.200 -91.000 TYR 198 0.840 94.823 19.845 28.390 -99.200 -91.000 HIS 208 0.900 86.719 36.235 25.221 -99.200 -91.000 TYR 217 0.840 76.416 17.670 32.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6sD1 LEU 1 HA 0.06 -0.03 0.14 -0.75 4.35 3.77 3h6sD1 LEU 1 HB2 0.04 -0.05 -0.07 -0.04 1.64 1.52 3h6sD1 LEU 1 HB3 0.14 0.07 -0.03 -0.04 1.64 1.77 3h6sD1 LEU 1 HG 0.04 -0.06 -0.02 -0.04 1.64 1.56 3h6sD1 LEU 1 HD13 0.06 0.00 -0.20 -0.04 0.93 0.75 3h6sD1 LEU 1 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 3h6sD1 PRO 2 HA 0.02 0.02 0.47 -0.51 4.44 4.44 3h6sD1 PRO 2 HB2 -0.05 0.07 0.03 -0.04 2.28 2.29 3h6sD1 PRO 2 HB3 -0.03 0.01 0.15 -0.04 2.02 2.11 3h6sD1 PRO 2 HG2 -0.02 0.04 0.03 -0.04 2.03 2.03 3h6sD1 PRO 2 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 3h6sD1 PRO 2 HD2 0.13 0.07 0.14 -0.04 3.68 3.98 3h6sD1 PRO 2 HD3 0.06 0.13 0.09 -0.04 3.65 3.89 3h6sD1 LYS 3 H 0.04 0.09 0.17 -0.55 8.42 8.18 3h6sD1 LYS 3 HA 0.11 0.17 0.57 -0.75 4.32 4.42 3h6sD1 LYS 3 HB2 0.22 -0.01 -0.00 -0.04 1.87 2.04 3h6sD1 LYS 3 HB3 -0.04 0.01 0.13 -0.04 1.79 1.85 3h6sD1 LYS 3 HG2 0.02 -0.02 0.14 -0.04 1.46 1.56 3h6sD1 LYS 3 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 3h6sD1 LYS 3 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.52 3h6sD1 LYS 3 HD3 -0.05 0.09 0.00 -0.04 1.68 1.68 3h6sD1 LYS 3 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 3h6sD1 LYS 3 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.91 3h6sD1 SER 4 H -0.02 0.12 -0.19 -0.55 8.46 7.82 3h6sD1 SER 4 HA -0.27 0.24 0.70 -0.75 4.49 4.41 3h6sD1 SER 4 HB2 -0.09 -0.07 -0.00 -0.04 3.95 3.74 3h6sD1 SER 4 HB3 -0.20 0.01 0.00 -0.04 3.93 3.70 3h6sD1 VAL 5 H -0.71 0.67 0.36 -0.55 8.24 8.01 3h6sD1 VAL 5 HA -0.51 0.16 0.79 -0.75 4.13 3.81 3h6sD1 VAL 5 HB -0.90 -0.11 -0.02 -0.04 2.12 1.06 3h6sD1 VAL 5 HG13 -0.79 0.03 -0.20 -0.04 0.97 -0.04 3h6sD1 VAL 5 HG23 -0.35 0.02 -0.24 -0.04 0.95 0.33 3h6sD1 ASP 6 H -0.57 0.25 0.02 -0.55 8.40 7.56 3h6sD1 ASP 6 HA -0.17 0.17 0.70 -0.75 4.63 4.57 3h6sD1 ASP 6 HB2 -0.15 0.11 -0.11 -0.04 2.71 2.52 3h6sD1 ASP 6 HB3 -0.18 0.02 0.12 -0.04 2.70 2.62 3h6sD1 TRP 7 H -0.12 0.73 0.21 -0.55 7.97 8.24 3h6sD1 TRP 7 HA -0.18 0.10 0.28 -0.75 4.62 4.07 3h6sD1 TRP 7 HB2 -0.07 0.04 0.11 -0.04 3.23 3.27 3h6sD1 TRP 7 HB3 -0.24 -0.01 0.08 -0.04 3.23 3.03 3h6sD1 TRP 7 HD1 -0.05 0.04 -0.32 -0.04 7.22 6.86 3h6sD1 TRP 7 HE1 -0.06 0.30 -0.13 -0.04 10.20 10.27 3h6sD1 TRP 7 HE3 -1.17 -0.09 0.04 -0.04 7.59 6.33 3h6sD1 TRP 7 HZ2 -0.10 0.31 -0.09 -0.04 7.44 7.53 3h6sD1 TRP 7 HZ3 -0.31 0.01 -0.02 -0.04 7.13 6.77 3h6sD1 TRP 7 HH2 -0.09 0.05 -0.08 -0.04 7.19 7.03 3h6sD1 ARG 8 H 0.06 0.07 -0.50 -0.55 8.46 7.54 3h6sD1 ARG 8 HA 0.10 0.07 0.50 -0.75 4.34 4.25 3h6sD1 ARG 8 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.81 3h6sD1 ARG 8 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.77 3h6sD1 ARG 8 HG2 0.10 0.10 -0.02 -0.04 1.67 1.81 3h6sD1 ARG 8 HG3 0.09 -0.06 -0.05 -0.04 1.67 1.61 3h6sD1 ARG 8 HD2 -0.25 0.05 -0.04 -0.04 3.22 2.93 3h6sD1 ARG 8 HD3 -0.60 0.01 -0.08 -0.04 3.22 2.51 3h6sD1 LYS 9 H -0.04 0.38 -0.08 -0.55 8.42 8.12 3h6sD1 LYS 9 HA -0.01 0.06 0.32 -0.75 4.32 3.94 3h6sD1 LYS 9 HB2 -0.08 0.08 -0.00 -0.04 1.87 1.83 3h6sD1 LYS 9 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 3h6sD1 LYS 9 HG2 -0.06 -0.09 0.03 -0.04 1.46 1.29 3h6sD1 LYS 9 HG3 -0.10 0.08 0.11 -0.04 1.46 1.50 3h6sD1 LYS 9 HD2 -0.06 0.02 0.03 -0.04 1.69 1.63 3h6sD1 LYS 9 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.57 3h6sD1 LYS 9 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.80 3h6sD1 LYS 9 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.84 3h6sD1 LYS 10 H 0.11 0.24 -0.95 -0.55 8.42 7.27 3h6sD1 LYS 10 HA 0.14 0.22 0.98 -0.75 4.32 4.91 3h6sD1 LYS 10 HB2 0.60 0.02 0.01 -0.04 1.87 2.46 3h6sD1 LYS 10 HB3 0.48 0.03 0.17 -0.04 1.79 2.42 3h6sD1 LYS 10 HG2 0.01 -0.07 -0.44 -0.04 1.46 0.91 3h6sD1 LYS 10 HG3 -0.08 -0.04 -0.09 -0.04 1.46 1.21 3h6sD1 LYS 10 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 3h6sD1 LYS 10 HD3 0.19 0.03 0.03 -0.04 1.68 1.89 3h6sD1 LYS 10 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 3h6sD1 LYS 10 HE3 -0.13 -0.06 -0.08 -0.04 2.99 2.68 3h6sD1 GLY 11 H 0.05 0.48 0.00 -0.55 8.43 8.40 3h6sD1 GLY 11 HA2 -0.13 0.01 0.32 -0.51 4.01 3.71 3h6sD1 GLY 11 HA3 -0.25 0.10 0.18 -0.51 4.01 3.54 3h6sD1 TYR 12 H 0.23 0.25 -0.24 -0.55 8.29 7.98 3h6sD1 TYR 12 HA -0.60 0.15 0.45 -0.75 4.56 3.80 3h6sD1 TYR 12 HB2 0.16 0.05 0.07 -0.04 3.06 3.30 3h6sD1 TYR 12 HB3 -0.03 -0.07 0.16 -0.04 2.98 2.99 3h6sD1 TYR 12 HD2 0.05 -0.03 0.02 -0.04 7.15 7.15 3h6sD1 TYR 12 HE2 0.12 0.05 0.07 -0.04 6.85 7.05 3h6sD1 VAL 13 H -0.02 0.08 -0.40 -0.55 8.24 7.35 3h6sD1 VAL 13 HA 0.05 0.30 1.35 -0.75 4.13 5.07 3h6sD1 VAL 13 HB 0.12 -0.03 -0.01 -0.04 2.12 2.16 3h6sD1 VAL 13 HG13 0.15 0.08 -0.16 -0.04 0.97 1.00 3h6sD1 VAL 13 HG23 0.18 0.00 -0.33 -0.04 0.95 0.76 3h6sD1 THR 14 H 0.03 0.09 0.08 -0.55 8.28 7.93 3h6sD1 THR 14 HA 0.02 0.09 0.19 -0.75 4.39 3.93 3h6sD1 THR 14 HB 0.03 0.02 0.13 -0.04 4.32 4.46 3h6sD1 THR 14 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 3h6sD1 PRO 15 HA 0.10 0.14 0.58 -0.51 4.44 4.75 3h6sD1 PRO 15 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 3h6sD1 PRO 15 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 3h6sD1 PRO 15 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 3h6sD1 PRO 15 HG3 0.04 0.09 0.04 -0.04 2.03 2.17 3h6sD1 PRO 15 HD2 0.04 0.04 0.15 -0.04 3.68 3.86 3h6sD1 PRO 15 HD3 0.03 0.10 0.18 -0.04 3.65 3.92 3h6sD1 VAL 16 H 0.10 0.11 0.13 -0.55 8.24 8.03 3h6sD1 VAL 16 HA -0.01 0.07 0.36 -0.75 4.13 3.81 3h6sD1 VAL 16 HB 0.07 -0.07 0.07 -0.04 2.12 2.15 3h6sD1 VAL 16 HG13 -0.03 0.06 -0.21 -0.04 0.97 0.75 3h6sD1 VAL 16 HG23 0.04 0.06 0.08 -0.04 0.95 1.08 3h6sD1 LYS 17 H -0.02 0.14 0.19 -0.55 8.42 8.18 3h6sD1 LYS 17 HA 0.03 0.24 0.90 -0.75 4.32 4.74 3h6sD1 LYS 17 HB2 0.17 -0.04 0.03 -0.04 1.87 1.99 3h6sD1 LYS 17 HB3 0.20 -0.11 0.13 -0.04 1.79 1.96 3h6sD1 LYS 17 HG2 0.08 0.03 -0.09 -0.04 1.46 1.43 3h6sD1 LYS 17 HG3 0.07 0.23 -0.03 -0.04 1.46 1.70 3h6sD1 LYS 17 HD2 0.17 -0.05 -0.01 -0.04 1.69 1.76 3h6sD1 LYS 17 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 3h6sD1 LYS 17 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3h6sD1 LYS 17 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 3h6sD1 ASN 18 H -0.03 0.24 0.08 -0.55 8.53 8.28 3h6sD1 ASN 18 HA -0.18 0.22 0.64 -0.75 4.76 4.69 3h6sD1 ASN 18 HB2 0.01 0.02 -0.40 -0.04 2.88 2.48 3h6sD1 ASN 18 HB3 0.03 0.02 0.01 -0.04 2.79 2.80 3h6sD1 ASN 18 HD21 0.02 0.03 -0.10 -0.04 7.03 6.94 3h6sD1 ASN 18 HD22 0.04 -0.02 -0.15 -0.04 7.74 7.57 3h6sD1 GLN 19 H -0.39 0.64 0.25 -0.55 8.47 8.42 3h6sD1 GLN 19 HA -0.22 -0.02 0.33 -0.75 4.36 3.70 3h6sD1 GLN 19 HB2 -0.09 -0.08 0.15 -0.04 2.15 2.08 3h6sD1 GLN 19 HB3 -0.80 -0.03 0.17 -0.04 2.02 1.32 3h6sD1 GLN 19 HG2 -0.01 -0.02 0.12 -0.04 2.40 2.46 3h6sD1 GLN 19 HG3 -0.02 0.29 -0.14 -0.04 2.39 2.48 3h6sD1 GLN 19 HE21 0.15 -0.07 0.02 -0.04 6.97 7.03 3h6sD1 GLN 19 HE22 0.06 0.41 0.23 -0.04 7.69 8.34 3h6sD1 LYS 20 H -0.02 0.01 -0.19 -0.55 8.42 7.67 3h6sD1 LYS 20 HA -0.02 0.03 0.29 -0.75 4.32 3.87 3h6sD1 LYS 20 HB2 0.10 0.12 -0.27 -0.04 1.87 1.79 3h6sD1 LYS 20 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 3h6sD1 LYS 20 HG2 0.09 0.01 -0.22 -0.04 1.46 1.30 3h6sD1 LYS 20 HG3 0.12 0.04 -0.13 -0.04 1.46 1.45 3h6sD1 LYS 20 HD2 0.05 0.00 -0.05 -0.04 1.69 1.65 3h6sD1 LYS 20 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 3h6sD1 LYS 20 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 3h6sD1 LYS 20 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 3h6sD1 GLN 21 H -0.00 0.13 0.14 -0.55 8.47 8.19 3h6sD1 GLN 21 HA -0.04 0.08 0.24 -0.75 4.36 3.89 3h6sD1 GLN 21 HB2 -0.02 0.05 0.24 -0.04 2.15 2.38 3h6sD1 GLN 21 HB3 -0.02 0.00 0.22 -0.04 2.02 2.18 3h6sD1 GLN 21 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 3h6sD1 GLN 21 HG3 -0.02 -0.05 0.09 -0.04 2.39 2.37 3h6sD1 GLN 21 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 3h6sD1 GLN 21 HE22 -0.03 0.00 0.03 -0.04 7.69 7.66 3h6sD1 CYS 22 H 0.04 0.70 -0.05 -0.55 8.50 8.64 3h6sD1 CYS 22 HA 0.04 0.11 0.88 -0.75 4.58 4.85 3h6sD1 CYS 22 HB2 0.02 0.44 -0.13 -0.04 2.97 3.27 3h6sD1 CYS 22 HB3 0.17 0.13 0.04 -0.04 2.97 3.28 3h6sD1 GLY 23 H 0.07 0.35 0.24 -0.55 8.43 8.55 3h6sD1 GLY 23 HA2 0.08 0.05 0.56 -0.51 4.01 4.18 3h6sD1 GLY 23 HA3 0.09 0.16 0.47 -0.51 4.01 4.22 3h6sD1 SER 24 H 0.10 0.51 -0.44 -0.55 8.46 8.09 3h6sD1 SER 24 HA -0.12 0.27 0.35 -0.75 4.49 4.23 3h6sD1 SER 24 HB2 -0.26 -0.11 -0.02 -0.04 3.95 3.51 3h6sD1 SER 24 HB3 0.06 -0.01 -0.28 -0.04 3.93 3.66 3h6sD1 TRP 26 HA -0.11 -0.04 0.23 -0.75 4.62 3.95 3h6sD1 TRP 26 HB2 -0.13 -0.14 -0.37 -0.04 3.23 2.55 3h6sD1 TRP 26 HB3 -0.13 0.15 -0.12 -0.04 3.23 3.09 3h6sD1 TRP 26 HD1 -0.06 0.11 -0.01 -0.04 7.22 7.22 3h6sD1 TRP 26 HE1 -0.03 0.45 -0.18 -0.04 10.20 10.40 3h6sD1 TRP 26 HE3 -0.16 -0.06 -0.54 -0.04 7.59 6.80 3h6sD1 TRP 26 HZ2 -0.06 -0.04 -0.09 -0.04 7.44 7.21 3h6sD1 TRP 26 HZ3 -0.15 0.02 -0.18 -0.04 7.13 6.78 3h6sD1 TRP 26 HH2 -0.13 0.34 -0.33 -0.04 7.19 7.02 3h6sD1 ALA 27 H -1.23 0.54 -0.68 -0.55 8.40 6.47 3h6sD1 ALA 27 HA -0.72 0.05 0.43 -0.75 4.34 3.35 3h6sD1 ALA 27 HB3 -1.20 0.02 0.02 -0.04 1.41 0.21 3h6sD1 PHE 28 H -0.11 0.42 0.11 -0.55 8.34 8.20 3h6sD1 PHE 28 HA -0.24 0.05 0.49 -0.75 4.62 4.16 3h6sD1 PHE 28 HB2 -0.26 0.06 -0.04 -0.04 3.15 2.88 3h6sD1 PHE 28 HB3 -0.21 0.06 -0.15 -0.04 3.06 2.72 3h6sD1 PHE 28 HD2 -0.28 0.17 0.03 -0.04 7.28 7.15 3h6sD1 PHE 28 HE2 -0.41 0.01 -0.03 -0.04 7.38 6.91 3h6sD1 PHE 28 HZ -1.20 0.07 -0.14 -0.04 7.32 6.01 3h6sD1 SER 29 H -0.07 0.15 -0.41 -0.55 8.46 7.59 3h6sD1 SER 29 HA -0.05 0.09 0.20 -0.75 4.49 3.98 3h6sD1 SER 29 HB2 -0.12 0.09 -0.40 -0.04 3.95 3.48 3h6sD1 SER 29 HB3 -0.06 0.03 -0.06 -0.04 3.93 3.80 3h6sD1 ALA 30 H -0.11 0.43 -0.30 -0.55 8.40 7.88 3h6sD1 ALA 30 HA 0.08 0.04 0.33 -0.75 4.34 4.03 3h6sD1 ALA 30 HB3 -0.26 0.01 0.10 -0.04 1.41 1.22 3h6sD1 THR 31 H -0.13 0.62 -0.15 -0.55 8.28 8.07 3h6sD1 THR 31 HA -0.00 -0.01 0.23 -0.75 4.39 3.85 3h6sD1 THR 31 HB -0.26 0.39 0.20 -0.04 4.32 4.61 3h6sD1 THR 31 HG23 -0.17 0.03 -0.10 -0.04 1.22 0.93 3h6sD1 GLY 32 H -0.01 0.48 -0.47 -0.55 8.43 7.88 3h6sD1 GLY 32 HA2 0.02 -0.02 0.45 -0.51 4.01 3.95 3h6sD1 GLY 32 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 3h6sD1 ALA 33 H 0.13 0.41 -0.22 -0.55 8.40 8.17 3h6sD1 ALA 33 HA 0.03 0.16 0.37 -0.75 4.34 4.15 3h6sD1 ALA 33 HB3 0.18 -0.01 0.11 -0.04 1.41 1.66 3h6sD1 LEU 34 H 0.15 0.57 -0.02 -0.55 8.37 8.52 3h6sD1 LEU 34 HA 0.00 0.07 0.58 -0.75 4.35 4.25 3h6sD1 LEU 34 HB2 0.20 0.01 0.03 -0.04 1.64 1.84 3h6sD1 LEU 34 HB3 0.09 -0.01 0.05 -0.04 1.64 1.73 3h6sD1 LEU 34 HG 0.04 -0.00 -0.06 -0.04 1.64 1.58 3h6sD1 LEU 34 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 3h6sD1 LEU 34 HD23 0.11 -0.03 -0.18 -0.04 0.89 0.75 3h6sD1 GLU 35 H 0.04 0.64 -0.06 -0.55 8.60 8.68 3h6sD1 GLU 35 HA 0.04 0.01 0.43 -0.75 4.29 4.02 3h6sD1 GLU 35 HB2 0.03 0.12 0.18 -0.04 2.09 2.39 3h6sD1 GLU 35 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 3h6sD1 GLU 35 HG2 0.02 0.09 0.14 -0.04 2.34 2.54 3h6sD1 GLU 35 HG3 0.01 0.25 0.21 -0.04 2.34 2.77 3h6sD1 GLY 36 H 0.04 0.36 -0.22 -0.55 8.43 8.06 3h6sD1 GLY 36 HA2 0.13 0.13 0.59 -0.51 4.01 4.35 3h6sD1 GLY 36 HA3 0.08 0.04 0.43 -0.51 4.01 4.05 3h6sD1 GLN 37 H 0.01 0.34 -0.17 -0.55 8.47 8.10 3h6sD1 GLN 37 HA -0.00 0.15 0.60 -0.75 4.36 4.35 3h6sD1 GLN 37 HB2 -0.03 0.00 0.17 -0.04 2.15 2.25 3h6sD1 GLN 37 HB3 -0.03 -0.12 0.03 -0.04 2.02 1.86 3h6sD1 GLN 37 HG2 -0.06 0.19 0.07 -0.04 2.40 2.56 3h6sD1 GLN 37 HG3 -0.04 0.08 0.02 -0.04 2.39 2.40 3h6sD1 GLN 37 HE21 -0.20 0.71 -0.03 -0.04 6.97 7.41 3h6sD1 GLN 37 HE22 -0.14 -0.10 -0.22 -0.04 7.69 7.18 3h6sD1 MET 38 H 0.02 0.70 0.05 -0.55 8.47 8.69 3h6sD1 MET 38 HA -0.02 -0.01 0.49 -0.75 4.52 4.23 3h6sD1 MET 38 HB2 0.04 0.07 0.23 -0.04 2.15 2.45 3h6sD1 MET 38 HB3 0.01 0.00 0.12 -0.04 2.03 2.13 3h6sD1 MET 38 HG2 0.02 0.12 0.11 -0.04 2.63 2.83 3h6sD1 MET 38 HG3 0.02 -0.00 0.11 -0.04 2.56 2.65 3h6sD1 MET 38 HE3 -0.00 0.06 0.10 -0.04 2.10 2.22 3h6sD1 PHE 39 H 0.09 0.43 -0.26 -0.55 8.34 8.05 3h6sD1 PHE 39 HA -0.12 0.07 0.23 -0.75 4.62 4.04 3h6sD1 PHE 39 HB2 -0.12 0.01 0.02 -0.04 3.15 3.02 3h6sD1 PHE 39 HB3 -0.30 0.10 0.13 -0.04 3.06 2.96 3h6sD1 PHE 39 HD2 -0.74 -0.08 -0.57 -0.04 7.28 5.85 3h6sD1 PHE 39 HE2 -0.17 0.01 -0.09 -0.04 7.38 7.09 3h6sD1 PHE 39 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.18 3h6sD1 ARG 40 H -0.13 0.42 -0.15 -0.55 8.46 8.05 3h6sD1 ARG 40 HA -0.33 -0.01 0.45 -0.75 4.34 3.69 3h6sD1 ARG 40 HB2 0.08 0.05 0.24 -0.04 1.90 2.23 3h6sD1 ARG 40 HB3 -0.04 0.12 0.31 -0.04 1.80 2.15 3h6sD1 ARG 40 HG2 -0.02 -0.04 -0.11 -0.04 1.67 1.46 3h6sD1 ARG 40 HG3 0.09 -0.05 0.09 -0.04 1.67 1.76 3h6sD1 ARG 40 HD2 0.01 0.23 0.15 -0.04 3.22 3.57 3h6sD1 ARG 40 HD3 -0.01 -0.09 0.09 -0.04 3.22 3.17 3h6sD1 LYS 41 H -0.11 0.51 -0.23 -0.55 8.42 8.04 3h6sD1 LYS 41 HA -0.08 -0.02 0.31 -0.75 4.32 3.78 3h6sD1 LYS 41 HB2 -0.05 -0.02 0.16 -0.04 1.87 1.92 3h6sD1 LYS 41 HB3 -0.06 0.12 0.25 -0.04 1.79 2.05 3h6sD1 LYS 41 HG2 -0.05 -0.01 -0.18 -0.04 1.46 1.17 3h6sD1 LYS 41 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.36 3h6sD1 LYS 41 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 3h6sD1 LYS 41 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 3h6sD1 LYS 41 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.84 3h6sD1 LYS 41 HE3 -0.02 0.46 -0.02 -0.04 2.99 3.38 3h6sD1 THR 42 H -0.16 0.64 0.12 -0.55 8.28 8.33 3h6sD1 THR 42 HA -0.11 0.16 0.88 -0.75 4.39 4.56 3h6sD1 THR 42 HB -0.06 -0.06 0.16 -0.04 4.32 4.31 3h6sD1 THR 42 HG23 -0.05 0.03 0.02 -0.04 1.22 1.18 3h6sD1 GLY 43 H -0.47 0.73 -0.05 -0.55 8.43 8.09 3h6sD1 GLY 43 HA2 -0.89 0.08 0.37 -0.51 4.01 3.05 3h6sD1 GLY 43 HA3 -0.30 -0.02 0.35 -0.51 4.01 3.53 3h6sD1 LYS 44 H -0.16 0.06 -0.71 -0.55 8.42 7.05 3h6sD1 LYS 44 HA 0.11 0.15 0.90 -0.75 4.32 4.72 3h6sD1 LYS 44 HB2 -0.01 0.04 0.00 -0.04 1.87 1.86 3h6sD1 LYS 44 HB3 0.04 -0.06 -0.18 -0.04 1.79 1.55 3h6sD1 LYS 44 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 3h6sD1 LYS 44 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 3h6sD1 LYS 44 HD2 -0.04 0.19 -0.12 -0.04 1.69 1.69 3h6sD1 LYS 44 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 3h6sD1 LYS 44 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.88 3h6sD1 LYS 44 HE3 0.01 0.14 -0.08 -0.04 2.99 3.02 3h6sD1 LEU 45 H 0.19 0.18 0.09 -0.55 8.37 8.28 3h6sD1 LEU 45 HA 0.16 0.19 0.68 -0.75 4.35 4.63 3h6sD1 LEU 45 HB2 -0.08 0.21 0.03 -0.04 1.64 1.76 3h6sD1 LEU 45 HB3 0.03 -0.09 0.16 -0.04 1.64 1.70 3h6sD1 LEU 45 HG 0.00 -0.15 -0.35 -0.04 1.64 1.10 3h6sD1 LEU 45 HD13 -0.13 0.08 -0.26 -0.04 0.93 0.58 3h6sD1 LEU 45 HD23 -0.06 0.00 -0.31 -0.04 0.89 0.48 3h6sD1 VAL 46 H 0.07 0.32 0.10 -0.55 8.24 8.18 3h6sD1 VAL 46 HA 0.04 0.15 0.96 -0.75 4.13 4.52 3h6sD1 VAL 46 HB 0.04 0.06 0.00 -0.04 2.12 2.19 3h6sD1 VAL 46 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 3h6sD1 VAL 46 HG23 0.04 0.02 -0.29 -0.04 0.95 0.68 3h6sD1 SER 47 H 0.03 0.14 0.16 -0.55 8.46 8.24 3h6sD1 SER 47 HA 0.01 0.08 0.39 -0.75 4.49 4.22 3h6sD1 SER 47 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 3h6sD1 SER 47 HB3 0.02 -0.10 0.17 -0.04 3.93 3.97 3h6sD1 LEU 48 H -0.03 0.15 0.23 -0.55 8.37 8.17 3h6sD1 LEU 48 HA -0.00 0.10 0.64 -0.75 4.35 4.34 3h6sD1 LEU 48 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 3h6sD1 LEU 48 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.58 3h6sD1 LEU 48 HG 0.01 0.16 0.08 -0.04 1.64 1.85 3h6sD1 LEU 48 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 3h6sD1 LEU 48 HD23 0.03 0.01 -0.25 -0.04 0.89 0.65 3h6sD1 SER 49 H -0.04 0.62 0.11 -0.55 8.46 8.60 3h6sD1 SER 49 HA -0.14 0.13 0.85 -0.75 4.49 4.57 3h6sD1 SER 49 HB2 -0.02 0.26 -0.29 -0.04 3.95 3.86 3h6sD1 SER 49 HB3 -0.09 0.08 0.03 -0.04 3.93 3.91 3h6sD1 GLU 50 H -0.37 0.27 0.17 -0.55 8.60 8.12 3h6sD1 GLU 50 HA -0.46 0.12 0.33 -0.75 4.29 3.52 3h6sD1 GLU 50 HB2 -0.98 0.01 0.04 -0.04 2.09 1.12 3h6sD1 GLU 50 HB3 -0.90 -0.02 -0.04 -0.04 1.99 0.99 3h6sD1 GLU 50 HG2 -2.94 -0.03 -0.13 -0.04 2.34 -0.81 3h6sD1 GLU 50 HG3 -0.90 0.10 -0.31 -0.04 2.34 1.19 3h6sD1 GLN 51 H -0.16 0.21 -0.16 -0.55 8.47 7.81 3h6sD1 GLN 51 HA -0.05 0.00 0.42 -0.75 4.36 3.98 3h6sD1 GLN 51 HB2 0.08 -0.08 0.03 -0.04 2.15 2.14 3h6sD1 GLN 51 HB3 -0.23 0.20 -0.11 -0.04 2.02 1.84 3h6sD1 GLN 51 HG2 0.16 0.25 0.02 -0.04 2.40 2.79 3h6sD1 GLN 51 HG3 0.13 -0.01 -0.04 -0.04 2.39 2.43 3h6sD1 GLN 51 HE21 -0.01 0.33 0.13 -0.04 6.97 7.38 3h6sD1 GLN 51 HE22 0.04 -0.06 0.09 -0.04 7.69 7.72 3h6sD1 ASN 52 H -0.58 0.16 -0.40 -0.55 8.53 7.16 3h6sD1 ASN 52 HA -0.68 0.01 0.30 -0.75 4.76 3.65 3h6sD1 ASN 52 HB2 -0.47 0.03 0.11 -0.04 2.88 2.51 3h6sD1 ASN 52 HB3 -0.17 0.15 0.14 -0.04 2.79 2.88 3h6sD1 ASN 52 HD21 0.33 0.06 -0.02 -0.04 7.03 7.36 3h6sD1 ASN 52 HD22 0.06 -0.05 0.03 -0.04 7.74 7.73 3h6sD1 LEU 53 H -0.24 0.29 -0.23 -0.55 8.37 7.64 3h6sD1 LEU 53 HA -0.27 0.03 0.20 -0.75 4.35 3.55 3h6sD1 LEU 53 HB2 -0.37 0.07 0.04 -0.04 1.64 1.34 3h6sD1 LEU 53 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 3h6sD1 LEU 53 HG -0.16 0.11 0.01 -0.04 1.64 1.56 3h6sD1 LEU 53 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 3h6sD1 LEU 53 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 3h6sD1 VAL 54 H -0.18 0.53 -0.13 -0.55 8.24 7.91 3h6sD1 VAL 54 HA 0.32 0.07 0.68 -0.75 4.13 4.44 3h6sD1 VAL 54 HB 0.19 -0.15 -0.02 -0.04 2.12 2.11 3h6sD1 VAL 54 HG13 -0.19 0.03 -0.09 -0.04 0.97 0.69 3h6sD1 VAL 54 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 3h6sD1 ASP 55 H -0.03 0.83 0.00 -0.55 8.40 8.65 3h6sD1 ASP 55 HA 0.05 0.09 0.49 -0.75 4.63 4.50 3h6sD1 ASP 55 HB2 0.16 -0.02 0.00 -0.04 2.71 2.81 3h6sD1 ASP 55 HB3 0.12 -0.04 -0.43 -0.04 2.70 2.31 3h6sD1 CYS 56 H -0.12 0.62 -0.02 -0.55 8.50 8.43 3h6sD1 CYS 56 HA -0.01 0.19 0.72 -0.75 4.58 4.72 3h6sD1 CYS 56 HB2 -0.37 0.05 -0.01 -0.04 2.97 2.60 3h6sD1 CYS 56 HB3 0.11 -0.00 0.13 -0.04 2.97 3.17 3h6sD1 SER 57 H -0.23 0.41 -0.15 -0.55 8.46 7.96 3h6sD1 SER 57 HA -0.23 0.17 0.63 -0.75 4.49 4.31 3h6sD1 SER 57 HB2 -0.08 -0.04 0.13 -0.04 3.95 3.92 3h6sD1 SER 57 HB3 -0.64 -0.03 0.06 -0.04 3.93 3.28 3h6sD1 ARG 58 H -0.05 0.20 -0.45 -0.55 8.46 7.61 3h6sD1 ARG 58 HA -0.07 0.24 0.68 -0.75 4.34 4.44 3h6sD1 ARG 58 HB2 -0.01 0.03 0.07 -0.04 1.90 1.96 3h6sD1 ARG 58 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 3h6sD1 ARG 58 HG2 -0.03 0.14 0.12 -0.04 1.67 1.86 3h6sD1 ARG 58 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 3h6sD1 ARG 58 HD2 0.02 0.08 0.00 -0.04 3.22 3.28 3h6sD1 ARG 58 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 3h6sD1 PRO 59 HA 0.01 0.09 0.46 -0.51 4.44 4.48 3h6sD1 PRO 59 HB2 0.06 0.02 0.00 -0.04 2.28 2.32 3h6sD1 PRO 59 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 3h6sD1 PRO 59 HG2 0.07 0.08 0.09 -0.04 2.03 2.23 3h6sD1 PRO 59 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3h6sD1 PRO 59 HD2 0.05 0.14 0.09 -0.04 3.68 3.92 3h6sD1 PRO 59 HD3 0.01 0.06 0.10 -0.04 3.65 3.78 3h6sD1 GLN 60 H 0.04 0.14 -0.34 -0.55 8.47 7.76 3h6sD1 GLN 60 HA 0.02 0.08 0.47 -0.75 4.36 4.18 3h6sD1 GLN 60 HB2 0.06 0.09 0.06 -0.04 2.15 2.32 3h6sD1 GLN 60 HB3 0.03 -0.03 0.16 -0.04 2.02 2.14 3h6sD1 GLN 60 HG2 0.13 -0.07 -0.04 -0.04 2.40 2.38 3h6sD1 GLN 60 HG3 0.07 0.03 -0.05 -0.04 2.39 2.40 3h6sD1 GLN 60 HE21 0.16 0.06 -0.02 -0.04 6.97 7.12 3h6sD1 GLN 60 HE22 0.07 0.01 -0.08 -0.04 7.69 7.65 3h6sD1 GLY 61 H -0.04 0.42 -0.68 -0.55 8.43 7.58 3h6sD1 GLY 61 HA2 -0.05 0.06 0.26 -0.51 4.01 3.76 3h6sD1 GLY 61 HA3 -0.06 0.08 0.68 -0.51 4.01 4.20 3h6sD1 ASN 62 H -0.15 0.33 0.14 -0.55 8.53 8.30 3h6sD1 ASN 62 HA -0.42 0.09 0.87 -0.75 4.76 4.54 3h6sD1 ASN 62 HB2 -0.35 0.17 -0.11 -0.04 2.88 2.55 3h6sD1 ASN 62 HB3 -1.06 -0.07 0.00 -0.04 2.79 1.63 3h6sD1 ASN 62 HD21 -0.20 -0.06 -0.22 -0.04 7.03 6.51 3h6sD1 ASN 62 HD22 -0.19 0.07 -0.16 -0.04 7.74 7.42 3h6sD1 GLN 63 H -0.44 0.61 0.22 -0.55 8.47 8.30 3h6sD1 GLN 63 HA -0.06 0.20 0.86 -0.75 4.36 4.60 3h6sD1 GLN 63 HB2 -0.13 0.16 -0.11 -0.04 2.15 2.03 3h6sD1 GLN 63 HB3 -0.05 -0.10 0.10 -0.04 2.02 1.93 3h6sD1 GLN 63 HG2 -0.11 0.01 -0.60 -0.04 2.40 1.65 3h6sD1 GLN 63 HG3 -0.08 -0.01 -0.15 -0.04 2.39 2.12 3h6sD1 GLN 63 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 3h6sD1 GLN 63 HE22 -0.05 0.06 -0.16 -0.04 7.69 7.49 3h6sD1 GLY 64 H 0.10 0.14 -0.15 -0.55 8.43 7.97 3h6sD1 GLY 64 HA2 0.50 0.04 0.29 -0.51 4.01 4.33 3h6sD1 GLY 64 HA3 0.18 0.03 0.32 -0.51 4.01 4.02 3h6sD1 CYS 65 H 0.13 0.16 0.13 -0.55 8.50 8.37 3h6sD1 CYS 65 HA 0.17 -0.03 0.02 -0.75 4.58 3.99 3h6sD1 CYS 65 HB2 0.06 0.05 0.12 -0.04 2.97 3.16 3h6sD1 CYS 65 HB3 0.06 -0.01 0.18 -0.04 2.97 3.16 3h6sD1 ASN 66 H 0.10 0.36 -0.36 -0.55 8.53 8.09 3h6sD1 ASN 66 HA 0.04 0.08 0.67 -0.75 4.76 4.80 3h6sD1 ASN 66 HB2 0.02 0.31 0.16 -0.04 2.88 3.33 3h6sD1 ASN 66 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.84 3h6sD1 ASN 66 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 3h6sD1 ASN 66 HD22 0.00 0.04 0.09 -0.04 7.74 7.83 3h6sD1 GLY 67 H 0.22 0.40 -0.37 -0.55 8.43 8.13 3h6sD1 GLY 67 HA2 0.07 0.08 0.32 -0.51 4.01 3.96 3h6sD1 GLY 67 HA3 -0.13 0.21 0.90 -0.51 4.01 4.48 3h6sD1 GLY 68 H -0.58 0.35 0.20 -0.55 8.43 7.86 3h6sD1 GLY 68 HA2 -0.75 0.16 0.43 -0.51 4.01 3.33 3h6sD1 GLY 68 HA3 -2.13 -0.01 0.31 -0.51 4.01 1.67 3h6sD1 PHE 69 H -0.43 0.25 0.09 -0.55 8.34 7.70 3h6sD1 PHE 69 HA -0.15 0.25 0.94 -0.75 4.62 4.90 3h6sD1 PHE 69 HB2 -0.24 -0.01 0.02 -0.04 3.15 2.88 3h6sD1 PHE 69 HB3 -0.19 -0.08 0.00 -0.04 3.06 2.76 3h6sD1 PHE 69 HD2 -0.18 -0.00 -0.05 -0.04 7.28 7.00 3h6sD1 PHE 69 HE2 -0.10 0.05 -0.04 -0.04 7.38 7.24 3h6sD1 PHE 69 HZ -0.08 0.02 -0.03 -0.04 7.32 7.19 3h6sD1 MET 70 H 0.04 0.27 0.09 -0.55 8.47 8.32 3h6sD1 MET 70 HA -0.18 0.12 0.34 -0.75 4.52 4.05 3h6sD1 MET 70 HB2 -0.10 0.04 0.07 -0.04 2.15 2.12 3h6sD1 MET 70 HB3 -0.43 0.06 -0.04 -0.04 2.03 1.57 3h6sD1 MET 70 HG2 -0.05 0.02 -0.10 -0.04 2.63 2.47 3h6sD1 MET 70 HG3 -0.05 0.21 0.07 -0.04 2.56 2.75 3h6sD1 MET 70 HE3 -0.02 0.04 -0.22 -0.04 2.10 1.86 3h6sD1 ALA 71 H -0.22 0.13 -0.22 -0.55 8.40 7.54 3h6sD1 ALA 71 HA -0.68 0.09 0.11 -0.75 4.34 3.11 3h6sD1 ALA 71 HB3 -0.70 0.04 -0.06 -0.04 1.41 0.66 3h6sD1 ARG 72 H -0.21 0.10 -0.43 -0.55 8.46 7.37 3h6sD1 ARG 72 HA -0.10 0.10 0.42 -0.75 4.34 4.01 3h6sD1 ARG 72 HB2 -0.14 -0.01 0.04 -0.04 1.90 1.74 3h6sD1 ARG 72 HB3 -0.11 0.08 -0.18 -0.04 1.80 1.54 3h6sD1 ARG 72 HG2 -0.13 0.07 0.01 -0.04 1.67 1.58 3h6sD1 ARG 72 HG3 -0.23 -0.16 -0.04 -0.04 1.67 1.19 3h6sD1 ARG 72 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 3h6sD1 ARG 72 HD3 -0.10 0.28 0.07 -0.04 3.22 3.44 3h6sD1 ALA 73 H -0.15 0.41 -0.20 -0.55 8.40 7.92 3h6sD1 ALA 73 HA 0.13 0.06 0.53 -0.75 4.34 4.30 3h6sD1 ALA 73 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 3h6sD1 PHE 74 H -0.45 0.58 -0.12 -0.55 8.34 7.80 3h6sD1 PHE 74 HA 0.07 0.01 0.29 -0.75 4.62 4.24 3h6sD1 PHE 74 HB2 -0.11 0.09 -0.08 -0.04 3.15 3.01 3h6sD1 PHE 74 HB3 0.16 0.03 -0.07 -0.04 3.06 3.14 3h6sD1 PHE 74 HD2 -0.13 -0.02 -0.19 -0.04 7.28 6.90 3h6sD1 PHE 74 HE2 -0.01 0.06 -0.21 -0.04 7.38 7.18 3h6sD1 PHE 74 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 3h6sD1 GLN 75 H 0.08 0.29 -0.55 -0.55 8.47 7.74 3h6sD1 GLN 75 HA 0.22 0.02 0.39 -0.75 4.36 4.23 3h6sD1 GLN 75 HB2 0.22 0.06 0.10 -0.04 2.15 2.49 3h6sD1 GLN 75 HB3 0.08 0.15 0.23 -0.04 2.02 2.45 3h6sD1 GLN 75 HG2 0.09 0.03 0.03 -0.04 2.40 2.51 3h6sD1 GLN 75 HG3 0.08 -0.01 -0.05 -0.04 2.39 2.36 3h6sD1 GLN 75 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 3h6sD1 GLN 75 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 3h6sD1 TYR 76 H 0.18 0.65 -0.00 -0.55 8.29 8.57 3h6sD1 TYR 76 HA 0.00 -0.02 0.24 -0.75 4.56 4.03 3h6sD1 TYR 76 HB2 0.00 -0.03 0.16 -0.04 3.06 3.15 3h6sD1 TYR 76 HB3 0.02 0.16 0.21 -0.04 2.98 3.33 3h6sD1 TYR 76 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 3h6sD1 TYR 76 HE2 -0.07 -0.00 -0.11 -0.04 6.85 6.62 3h6sD1 VAL 77 H 0.12 0.42 -0.43 -0.55 8.24 7.81 3h6sD1 VAL 77 HA -0.33 0.09 0.37 -0.75 4.13 3.50 3h6sD1 VAL 77 HB 0.12 0.13 0.00 -0.04 2.12 2.33 3h6sD1 VAL 77 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.61 3h6sD1 VAL 77 HG23 0.16 0.01 -0.14 -0.04 0.95 0.94 3h6sD1 LYS 78 H 0.01 0.47 -0.21 -0.55 8.42 8.14 3h6sD1 LYS 78 HA -0.03 0.20 0.52 -0.75 4.32 4.25 3h6sD1 LYS 78 HB2 0.06 -0.10 -0.03 -0.04 1.87 1.75 3h6sD1 LYS 78 HB3 0.04 0.13 0.21 -0.04 1.79 2.13 3h6sD1 LYS 78 HG2 -0.01 0.01 -0.30 -0.04 1.46 1.11 3h6sD1 LYS 78 HG3 -0.01 -0.00 -0.07 -0.04 1.46 1.33 3h6sD1 LYS 78 HD2 0.01 -0.10 -0.31 -0.04 1.69 1.26 3h6sD1 LYS 78 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 3h6sD1 LYS 78 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 3h6sD1 LYS 78 HE3 -0.03 0.06 -0.03 -0.04 2.99 2.95 3h6sD1 GLU 79 H -0.07 0.53 -0.00 -0.55 8.60 8.51 3h6sD1 GLU 79 HA -0.05 0.04 0.42 -0.75 4.29 3.95 3h6sD1 GLU 79 HB2 -0.09 0.02 0.03 -0.04 2.09 2.01 3h6sD1 GLU 79 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.84 3h6sD1 GLU 79 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 3h6sD1 GLU 79 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 3h6sD1 ASN 80 H -0.35 0.45 -0.27 -0.55 8.53 7.82 3h6sD1 ASN 80 HA -0.21 0.02 0.53 -0.75 4.76 4.36 3h6sD1 ASN 80 HB2 -1.03 -0.02 0.11 -0.04 2.88 1.90 3h6sD1 ASN 80 HB3 -0.76 0.06 0.14 -0.04 2.79 2.19 3h6sD1 ASN 80 HD21 -2.05 -0.21 -0.19 -0.04 7.03 4.54 3h6sD1 ASN 80 HD22 -0.66 0.40 -0.07 -0.04 7.74 7.38 3h6sD1 GLY 81 H -0.16 0.42 -0.16 -0.55 8.43 7.98 3h6sD1 GLY 81 HA2 -0.05 0.04 0.35 -0.51 4.01 3.85 3h6sD1 GLY 81 HA3 -0.03 0.04 0.49 -0.51 4.01 4.00 3h6sD1 GLY 82 H -0.18 0.26 0.08 -0.55 8.43 8.04 3h6sD1 GLY 82 HA2 0.01 0.33 0.52 -0.51 4.01 4.36 3h6sD1 GLY 82 HA3 0.10 0.07 0.64 -0.51 4.01 4.30 3h6sD1 LEU 83 H 0.12 0.34 0.26 -0.55 8.37 8.54 3h6sD1 LEU 83 HA 0.12 0.08 0.68 -0.75 4.35 4.48 3h6sD1 LEU 83 HB2 0.07 0.06 -0.26 -0.04 1.64 1.48 3h6sD1 LEU 83 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.58 3h6sD1 LEU 83 HG 0.05 0.08 -0.13 -0.04 1.64 1.60 3h6sD1 LEU 83 HD13 0.10 0.00 -0.00 -0.04 0.93 0.99 3h6sD1 LEU 83 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.73 3h6sD1 ASP 84 H 0.32 0.08 0.10 -0.55 8.40 8.35 3h6sD1 ASP 84 HA 0.16 0.25 0.61 -0.75 4.63 4.90 3h6sD1 ASP 84 HB2 0.34 -0.07 0.03 -0.04 2.71 2.96 3h6sD1 ASP 84 HB3 0.19 0.08 -0.02 -0.04 2.70 2.91 3h6sD1 SER 85 H 0.08 0.38 0.23 -0.55 8.46 8.60 3h6sD1 SER 85 HA 0.04 0.13 0.47 -0.75 4.49 4.38 3h6sD1 SER 85 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 3h6sD1 SER 85 HB3 0.05 0.13 0.11 -0.04 3.93 4.17 3h6sD1 GLU 86 H 0.02 0.90 0.23 -0.55 8.60 9.21 3h6sD1 GLU 86 HA 0.01 0.02 0.04 -0.75 4.29 3.60 3h6sD1 GLU 86 HB2 -0.02 0.09 -0.35 -0.04 2.09 1.77 3h6sD1 GLU 86 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 3h6sD1 GLU 86 HG2 0.02 0.03 -0.06 -0.04 2.34 2.28 3h6sD1 GLU 86 HG3 0.04 -0.01 -0.20 -0.04 2.34 2.12 3h6sD1 GLU 87 H 0.04 0.13 -0.09 -0.55 8.60 8.13 3h6sD1 GLU 87 HA 0.05 0.07 0.27 -0.75 4.29 3.93 3h6sD1 GLU 87 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 3h6sD1 GLU 87 HB3 0.04 -0.02 0.08 -0.04 1.99 2.04 3h6sD1 GLU 87 HG2 0.03 0.04 -0.06 -0.04 2.34 2.32 3h6sD1 GLU 87 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 3h6sD1 SER 88 H 0.07 0.03 -0.47 -0.55 8.46 7.54 3h6sD1 SER 88 HA 0.04 0.12 0.34 -0.75 4.49 4.24 3h6sD1 SER 88 HB2 0.02 0.01 0.09 -0.04 3.95 4.04 3h6sD1 SER 88 HB3 0.04 -0.06 0.05 -0.04 3.93 3.92 3h6sD1 TYR 89 H 0.16 0.34 -0.48 -0.55 8.29 7.76 3h6sD1 TYR 89 HA 0.02 0.13 0.51 -0.75 4.56 4.47 3h6sD1 TYR 89 HB2 0.03 0.01 -0.24 -0.04 3.06 2.83 3h6sD1 TYR 89 HB3 0.04 -0.04 0.02 -0.04 2.98 2.96 3h6sD1 TYR 89 HD2 0.08 0.05 -0.13 -0.04 7.15 7.10 3h6sD1 TYR 89 HE2 0.10 -0.04 -0.22 -0.04 6.85 6.65 3h6sD1 PRO 90 HA 0.11 -0.04 0.43 -0.51 4.44 4.43 3h6sD1 PRO 90 HB2 0.08 0.03 -0.00 -0.04 2.28 2.35 3h6sD1 PRO 90 HB3 0.08 0.07 0.08 -0.04 2.02 2.20 3h6sD1 PRO 90 HG2 0.08 -0.02 -0.03 -0.04 2.03 2.02 3h6sD1 PRO 90 HG3 0.06 0.06 0.01 -0.04 2.03 2.11 3h6sD1 PRO 90 HD2 0.15 0.06 -0.03 -0.04 3.68 3.81 3h6sD1 PRO 90 HD3 0.09 0.24 -0.18 -0.04 3.65 3.77 3h6sD1 TYR 91 H 0.19 0.11 0.16 -0.55 8.29 8.20 3h6sD1 TYR 91 HA -0.01 -0.04 0.63 -0.75 4.56 4.38 3h6sD1 TYR 91 HB2 -0.03 -0.07 0.15 -0.04 3.06 3.07 3h6sD1 TYR 91 HB3 0.05 0.08 0.11 -0.04 2.98 3.18 3h6sD1 TYR 91 HD2 0.01 -0.00 -0.05 -0.04 7.15 7.06 3h6sD1 TYR 91 HE2 0.04 0.07 -0.08 -0.04 6.85 6.83 3h6sD1 VAL 92 H -0.32 -0.05 0.22 -0.55 8.24 7.54 3h6sD1 VAL 92 HA -0.17 0.28 0.95 -0.75 4.13 4.43 3h6sD1 VAL 92 HB -0.08 0.01 0.04 -0.04 2.12 2.06 3h6sD1 VAL 92 HG13 -0.00 0.05 -0.25 -0.04 0.97 0.72 3h6sD1 VAL 92 HG23 -0.05 -0.03 -0.04 -0.04 0.95 0.80 3h6sD1 ALA 93 H -0.94 -0.09 0.11 -0.55 8.40 6.94 3h6sD1 ALA 93 HA -0.43 -0.03 0.23 -0.75 4.34 3.35 3h6sD1 ALA 93 HB3 -0.23 0.07 -0.13 -0.04 1.41 1.09 3h6sD1 VAL 94 H -0.14 0.13 -0.16 -0.55 8.24 7.52 3h6sD1 VAL 94 HA -0.03 0.20 0.79 -0.75 4.13 4.34 3h6sD1 VAL 94 HB -0.02 0.08 -0.22 -0.04 2.12 1.92 3h6sD1 VAL 94 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.92 3h6sD1 VAL 94 HG23 -0.06 0.04 -0.22 -0.04 0.95 0.67 3h6sD1 ASP 95 H 0.01 0.17 0.09 -0.55 8.40 8.12 3h6sD1 ASP 95 HA 0.04 0.02 0.49 -0.75 4.63 4.43 3h6sD1 ASP 95 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 3h6sD1 ASP 95 HB3 0.03 0.13 0.02 -0.04 2.70 2.84 3h6sD1 GLU 96 H 0.04 0.12 0.16 -0.55 8.60 8.38 3h6sD1 GLU 96 HA 0.03 0.20 0.85 -0.75 4.29 4.61 3h6sD1 GLU 96 HB2 0.06 -0.03 0.02 -0.04 2.09 2.10 3h6sD1 GLU 96 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 3h6sD1 GLU 96 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 3h6sD1 GLU 96 HG3 0.01 -0.01 -0.36 -0.04 2.34 1.93 3h6sD1 ILE 97 H 0.03 0.11 0.10 -0.55 8.25 7.94 3h6sD1 ILE 97 HA 0.04 0.10 0.50 -0.75 4.18 4.07 3h6sD1 ILE 97 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 3h6sD1 ILE 97 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 3h6sD1 ILE 97 HG13 0.03 -0.02 0.02 -0.04 1.21 1.20 3h6sD1 ILE 97 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 3h6sD1 ILE 97 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 3h6sD1 CYS 98 H 0.07 0.14 0.12 -0.55 8.50 8.28 3h6sD1 CYS 98 HA 0.18 -0.03 0.18 -0.75 4.58 4.16 3h6sD1 CYS 98 HB2 0.10 0.11 -0.00 -0.04 2.97 3.13 3h6sD1 CYS 98 HB3 0.10 0.02 0.11 -0.04 2.97 3.17 3h6sD1 LYS 99 H 0.24 0.09 0.04 -0.55 8.42 8.23 3h6sD1 LYS 99 HA -0.02 0.21 0.80 -0.75 4.32 4.57 3h6sD1 LYS 99 HB2 -0.55 -0.04 0.09 -0.04 1.87 1.32 3h6sD1 LYS 99 HB3 -0.24 0.00 0.15 -0.04 1.79 1.67 3h6sD1 LYS 99 HG2 -0.06 0.01 -0.11 -0.04 1.46 1.26 3h6sD1 LYS 99 HG3 -0.02 0.26 -0.33 -0.04 1.46 1.33 3h6sD1 LYS 99 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.44 3h6sD1 LYS 99 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 3h6sD1 LYS 99 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.79 3h6sD1 LYS 99 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3h6sD1 TYR 100 H 0.29 0.09 -0.11 -0.55 8.29 8.00 3h6sD1 TYR 100 HA 0.28 0.03 0.57 -0.75 4.56 4.69 3h6sD1 TYR 100 HB2 0.28 -0.04 0.05 -0.04 3.06 3.32 3h6sD1 TYR 100 HB3 0.17 0.04 0.04 -0.04 2.98 3.19 3h6sD1 TYR 100 HD2 0.16 -0.06 -0.11 -0.04 7.15 7.10 3h6sD1 TYR 100 HE2 0.06 -0.02 -0.28 -0.04 6.85 6.57 3h6sD1 ARG 101 H -0.51 0.10 0.06 -0.55 8.46 7.55 3h6sD1 ARG 101 HA -0.38 0.30 0.94 -0.75 4.34 4.44 3h6sD1 ARG 101 HB2 -0.18 0.03 0.10 -0.04 1.90 1.80 3h6sD1 ARG 101 HB3 -0.17 -0.13 0.00 -0.04 1.80 1.46 3h6sD1 ARG 101 HG2 -0.12 -0.02 -0.04 -0.04 1.67 1.45 3h6sD1 ARG 101 HG3 -0.16 0.12 -0.42 -0.04 1.67 1.18 3h6sD1 ARG 101 HD2 -0.15 0.09 -0.02 -0.04 3.22 3.10 3h6sD1 ARG 101 HD3 -0.10 -0.04 -0.02 -0.04 3.22 3.02 3h6sD1 PRO 102 HA -0.01 0.07 0.25 -0.51 4.44 4.24 3h6sD1 PRO 102 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 3h6sD1 PRO 102 HB3 0.13 0.14 0.08 -0.04 2.02 2.33 3h6sD1 PRO 102 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 3h6sD1 PRO 102 HG3 0.11 0.11 0.05 -0.04 2.03 2.25 3h6sD1 PRO 102 HD2 -0.15 0.05 0.11 -0.04 3.68 3.65 3h6sD1 PRO 102 HD3 -0.24 0.30 0.17 -0.04 3.65 3.84 3h6sD1 GLU 103 H -0.11 0.06 -0.42 -0.55 8.60 7.57 3h6sD1 GLU 103 HA -0.02 0.12 0.37 -0.75 4.29 4.01 3h6sD1 GLU 103 HB2 -0.03 0.02 0.07 -0.04 2.09 2.12 3h6sD1 GLU 103 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.92 3h6sD1 GLU 103 HG2 -0.06 0.06 -0.30 -0.04 2.34 2.01 3h6sD1 GLU 103 HG3 -0.04 0.00 -0.11 -0.04 2.34 2.15 3h6sD1 ASN 104 H -0.10 0.56 -0.23 -0.55 8.53 8.21 3h6sD1 ASN 104 HA -0.00 0.19 0.82 -0.75 4.76 5.02 3h6sD1 ASN 104 HB2 -0.05 0.05 0.06 -0.04 2.88 2.90 3h6sD1 ASN 104 HB3 0.02 -0.17 0.15 -0.04 2.79 2.75 3h6sD1 ASN 104 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 3h6sD1 ASN 104 HD22 -0.07 0.00 0.00 -0.04 7.74 7.63 3h6sD1 SER 105 H 0.02 0.36 -0.24 -0.55 8.46 8.05 3h6sD1 SER 105 HA 0.15 -0.00 0.53 -0.75 4.49 4.42 3h6sD1 SER 105 HB2 0.35 -0.12 -0.15 -0.04 3.95 3.99 3h6sD1 SER 105 HB3 0.13 0.26 0.13 -0.04 3.93 4.42 3h6sD1 VAL 106 H 0.08 0.36 0.31 -0.55 8.24 8.44 3h6sD1 VAL 106 HA 0.04 0.22 0.77 -0.75 4.13 4.41 3h6sD1 VAL 106 HB 0.03 0.01 0.12 -0.04 2.12 2.24 3h6sD1 VAL 106 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 3h6sD1 VAL 106 HG23 0.05 -0.03 -0.12 -0.04 0.95 0.81 3h6sD1 ALA 107 H 0.07 0.17 0.10 -0.55 8.40 8.19 3h6sD1 ALA 107 HA 0.03 0.21 0.82 -0.75 4.34 4.64 3h6sD1 ALA 107 HB3 0.05 0.00 -0.12 -0.04 1.41 1.30 3h6sD1 GLN 108 H 0.02 0.34 0.19 -0.55 8.47 8.47 3h6sD1 GLN 108 HA 0.01 0.07 0.46 -0.75 4.36 4.15 3h6sD1 GLN 108 HB2 0.01 -0.03 -0.09 -0.04 2.15 2.00 3h6sD1 GLN 108 HB3 -0.00 0.07 -0.09 -0.04 2.02 1.96 3h6sD1 GLN 108 HG2 0.00 0.06 -0.21 -0.04 2.40 2.22 3h6sD1 GLN 108 HG3 0.02 -0.01 -0.28 -0.04 2.39 2.08 3h6sD1 GLN 108 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 3h6sD1 GLN 108 HE22 -0.00 0.06 0.01 -0.04 7.69 7.73 3h6sD1 ASP 109 H 0.00 0.40 0.13 -0.55 8.40 8.38 3h6sD1 ASP 109 HA -0.01 0.22 0.55 -0.75 4.63 4.64 3h6sD1 ASP 109 HB2 -0.01 0.09 0.27 -0.04 2.71 3.02 3h6sD1 ASP 109 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 3h6sD1 THR 110 H -0.01 0.63 0.28 -0.55 8.28 8.63 3h6sD1 THR 110 HA -0.02 0.17 0.76 -0.75 4.39 4.54 3h6sD1 THR 110 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 3h6sD1 THR 110 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.07 3h6sD1 GLY 111 H 0.02 0.16 0.11 -0.55 8.43 8.17 3h6sD1 GLY 111 HA2 0.08 0.05 0.20 -0.51 4.01 3.84 3h6sD1 GLY 111 HA3 -0.13 0.20 0.88 -0.51 4.01 4.45 3h6sD1 PHE 112 H -0.65 0.35 0.21 -0.55 8.34 7.71 3h6sD1 PHE 112 HA -0.21 0.08 0.80 -0.75 4.62 4.54 3h6sD1 PHE 112 HB2 -0.09 0.09 -0.09 -0.04 3.15 3.02 3h6sD1 PHE 112 HB3 -0.03 0.00 -0.27 -0.04 3.06 2.73 3h6sD1 PHE 112 HD2 0.05 0.03 -0.44 -0.04 7.28 6.88 3h6sD1 PHE 112 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 3h6sD1 PHE 112 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 3h6sD1 THR 113 H -0.35 0.68 0.32 -0.55 8.28 8.38 3h6sD1 THR 113 HA -0.25 0.14 0.87 -0.75 4.39 4.40 3h6sD1 THR 113 HB -1.50 0.03 0.03 -0.04 4.32 2.85 3h6sD1 THR 113 HG23 -0.19 0.02 -0.10 -0.04 1.22 0.91 3h6sD1 VAL 114 H -0.09 0.20 0.14 -0.55 8.24 7.94 3h6sD1 VAL 114 HA 0.04 0.17 1.03 -0.75 4.13 4.61 3h6sD1 VAL 114 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 3h6sD1 VAL 114 HG13 0.04 0.07 -0.07 -0.04 0.97 0.97 3h6sD1 VAL 114 HG23 0.23 -0.02 -0.15 -0.04 0.95 0.96 3h6sD1 VAL 115 H 0.06 0.64 0.15 -0.55 8.24 8.54 3h6sD1 VAL 115 HA 0.09 0.06 0.62 -0.75 4.13 4.15 3h6sD1 VAL 115 HB 0.06 -0.03 0.01 -0.04 2.12 2.11 3h6sD1 VAL 115 HG13 0.05 0.01 -0.24 -0.04 0.97 0.76 3h6sD1 VAL 115 HG23 0.21 0.01 -0.17 -0.04 0.95 0.95 3h6sD1 ALA 116 H 0.05 0.07 0.09 -0.55 8.40 8.06 3h6sD1 ALA 116 HA 0.03 0.10 0.42 -0.75 4.34 4.14 3h6sD1 ALA 116 HB3 0.04 -0.02 0.14 -0.04 1.41 1.53 3h6sD1 PRO 117 HA 0.02 0.09 0.60 -0.51 4.44 4.63 3h6sD1 PRO 117 HB2 0.01 -0.01 0.11 -0.04 2.28 2.36 3h6sD1 PRO 117 HB3 0.01 0.10 0.21 -0.04 2.02 2.30 3h6sD1 PRO 117 HG2 0.02 -0.02 0.14 -0.04 2.03 2.12 3h6sD1 PRO 117 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 3h6sD1 PRO 117 HD2 0.02 -0.00 0.24 -0.04 3.68 3.89 3h6sD1 PRO 117 HD3 0.02 0.21 0.23 -0.04 3.65 4.06 3h6sD1 GLY 118 H 0.02 0.47 0.35 -0.55 8.43 8.72 3h6sD1 GLY 118 HA2 0.03 -0.12 0.09 -0.51 4.01 3.50 3h6sD1 GLY 118 HA3 0.03 0.07 0.38 -0.51 4.01 3.99 3h6sD1 LYS 119 H 0.04 0.71 -0.19 -0.55 8.42 8.42 3h6sD1 LYS 119 HA 0.06 0.15 0.86 -0.75 4.32 4.64 3h6sD1 LYS 119 HB2 0.05 0.11 0.18 -0.04 1.87 2.16 3h6sD1 LYS 119 HB3 0.06 -0.21 0.04 -0.04 1.79 1.63 3h6sD1 LYS 119 HG2 0.04 0.24 -0.38 -0.04 1.46 1.32 3h6sD1 LYS 119 HG3 0.04 -0.02 -0.06 -0.04 1.46 1.37 3h6sD1 LYS 119 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 3h6sD1 LYS 119 HD3 0.05 0.05 -0.24 -0.04 1.68 1.50 3h6sD1 LYS 119 HE2 0.03 0.14 -0.10 -0.04 2.99 3.02 3h6sD1 LYS 119 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.91 3h6sD1 GLU 120 H 0.12 0.28 0.19 -0.55 8.60 8.65 3h6sD1 GLU 120 HA 0.24 0.09 0.31 -0.75 4.29 4.19 3h6sD1 GLU 120 HB2 0.18 0.04 0.14 -0.04 2.09 2.42 3h6sD1 GLU 120 HB3 0.42 0.06 0.06 -0.04 1.99 2.48 3h6sD1 GLU 120 HG2 0.37 0.06 -0.01 -0.04 2.34 2.72 3h6sD1 GLU 120 HG3 0.20 0.11 0.03 -0.04 2.34 2.64 3h6sD1 LYS 121 H 0.09 0.10 -0.16 -0.55 8.42 7.90 3h6sD1 LYS 121 HA 0.06 0.15 0.48 -0.75 4.32 4.25 3h6sD1 LYS 121 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 3h6sD1 LYS 121 HB3 0.04 0.11 -0.02 -0.04 1.79 1.87 3h6sD1 LYS 121 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 3h6sD1 LYS 121 HG3 0.04 -0.13 0.05 -0.04 1.46 1.38 3h6sD1 LYS 121 HD2 0.02 0.01 -0.00 -0.04 1.69 1.69 3h6sD1 LYS 121 HD3 0.01 0.07 -0.00 -0.04 1.68 1.72 3h6sD1 LYS 121 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 3h6sD1 LYS 121 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 3h6sD1 ALA 122 H 0.08 0.08 -0.24 -0.55 8.40 7.77 3h6sD1 ALA 122 HA 0.08 0.11 0.50 -0.75 4.34 4.27 3h6sD1 ALA 122 HB3 0.06 0.05 0.14 -0.04 1.41 1.62 3h6sD1 LEU 123 H 0.12 0.29 -0.21 -0.55 8.37 8.03 3h6sD1 LEU 123 HA 0.04 0.07 0.36 -0.75 4.35 4.05 3h6sD1 LEU 123 HB2 -0.10 0.00 0.01 -0.04 1.64 1.51 3h6sD1 LEU 123 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 3h6sD1 LEU 123 HG -0.82 0.03 -0.24 -0.04 1.64 0.57 3h6sD1 LEU 123 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.69 3h6sD1 LEU 123 HD23 -1.15 -0.02 -0.20 -0.04 0.89 -0.52 3h6sD1 MET 124 H 0.33 0.69 -0.09 -0.55 8.47 8.85 3h6sD1 MET 124 HA 0.42 -0.00 0.32 -0.75 4.52 4.50 3h6sD1 MET 124 HB2 0.06 -0.01 0.14 -0.04 2.15 2.29 3h6sD1 MET 124 HB3 0.03 0.10 0.17 -0.04 2.03 2.29 3h6sD1 MET 124 HG2 -0.19 0.03 -0.14 -0.04 2.63 2.29 3h6sD1 MET 124 HG3 -1.20 -0.04 -0.02 -0.04 2.56 1.26 3h6sD1 MET 124 HE3 -0.19 0.02 -0.10 -0.04 2.10 1.79 3h6sD1 LYS 125 H 0.12 0.39 -0.29 -0.55 8.42 8.08 3h6sD1 LYS 125 HA 0.11 0.05 0.35 -0.75 4.32 4.07 3h6sD1 LYS 125 HB2 0.07 0.03 0.10 -0.04 1.87 2.03 3h6sD1 LYS 125 HB3 0.09 0.05 0.10 -0.04 1.79 1.99 3h6sD1 LYS 125 HG2 0.08 -0.00 -0.05 -0.04 1.46 1.45 3h6sD1 LYS 125 HG3 0.07 0.01 0.01 -0.04 1.46 1.51 3h6sD1 LYS 125 HD2 0.07 -0.01 -0.05 -0.04 1.69 1.66 3h6sD1 LYS 125 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 3h6sD1 LYS 125 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 3h6sD1 LYS 125 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 3h6sD1 ALA 126 H 0.11 0.40 -0.27 -0.55 8.40 8.09 3h6sD1 ALA 126 HA -0.04 0.01 0.30 -0.75 4.34 3.85 3h6sD1 ALA 126 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 3h6sD1 VAL 127 H 0.21 0.50 -0.18 -0.55 8.24 8.22 3h6sD1 VAL 127 HA 0.16 0.23 0.20 -0.75 4.13 3.97 3h6sD1 VAL 127 HB 0.34 0.06 -0.07 -0.04 2.12 2.41 3h6sD1 VAL 127 HG13 0.27 0.01 -0.05 -0.04 0.97 1.15 3h6sD1 VAL 127 HG23 0.61 -0.02 -0.25 -0.04 0.95 1.25 3h6sD1 ALA 128 H 0.34 0.56 -0.13 -0.55 8.40 8.62 3h6sD1 ALA 128 HA 0.24 -0.05 0.13 -0.75 4.34 3.90 3h6sD1 ALA 128 HB3 0.24 -0.01 0.09 -0.04 1.41 1.68 3h6sD1 THR 129 H 0.16 0.56 -0.16 -0.55 8.28 8.29 3h6sD1 THR 129 HA 0.18 0.14 0.49 -0.75 4.39 4.45 3h6sD1 THR 129 HB 0.07 -0.07 0.06 -0.04 4.32 4.34 3h6sD1 THR 129 HG23 0.09 -0.02 -0.02 -0.04 1.22 1.23 3h6sD1 VAL 130 H -0.02 0.50 -0.00 -0.55 8.24 8.16 3h6sD1 VAL 130 HA -0.14 0.15 1.05 -0.75 4.13 4.44 3h6sD1 VAL 130 HB -0.52 0.14 0.06 -0.04 2.12 1.75 3h6sD1 VAL 130 HG13 -0.42 -0.03 -0.12 -0.04 0.97 0.35 3h6sD1 VAL 130 HG23 -0.29 -0.04 -0.12 -0.04 0.95 0.46 3h6sD1 GLY 131 H -0.39 0.34 0.16 -0.55 8.43 8.00 3h6sD1 GLY 131 HA2 -3.33 -0.02 0.26 -0.51 4.01 0.41 3h6sD1 GLY 131 HA3 -1.08 0.20 0.78 -0.51 4.01 3.40 3h6sD1 PRO 132 HA -0.02 0.23 0.59 -0.51 4.44 4.73 3h6sD1 PRO 132 HB2 -0.03 0.03 0.05 -0.04 2.28 2.29 3h6sD1 PRO 132 HB3 0.04 -0.05 -0.05 -0.04 2.02 1.92 3h6sD1 PRO 132 HG2 0.05 0.09 0.01 -0.04 2.03 2.14 3h6sD1 PRO 132 HG3 0.06 -0.06 0.06 -0.04 2.03 2.05 3h6sD1 PRO 132 HD2 -0.23 0.12 0.23 -0.04 3.68 3.75 3h6sD1 PRO 132 HD3 -1.10 0.09 0.22 -0.04 3.65 2.82 3h6sD1 ILE 133 H 0.02 0.50 0.34 -0.55 8.25 8.56 3h6sD1 ILE 133 HA 0.02 0.26 1.13 -0.75 4.18 4.83 3h6sD1 ILE 133 HB -0.02 -0.13 0.05 -0.04 1.89 1.76 3h6sD1 ILE 133 HG12 -0.02 0.13 -0.09 -0.04 1.49 1.47 3h6sD1 ILE 133 HG13 -0.03 -0.11 -0.16 -0.04 1.21 0.88 3h6sD1 ILE 133 HG23 0.10 0.02 -0.21 -0.04 0.93 0.81 3h6sD1 ILE 133 HD13 -0.33 0.05 -0.37 -0.04 0.88 0.19 3h6sD1 SER 134 H 0.16 0.40 0.29 -0.55 8.46 8.77 3h6sD1 SER 134 HA 0.04 0.14 0.63 -0.75 4.49 4.55 3h6sD1 SER 134 HB2 0.33 0.36 0.27 -0.04 3.95 4.87 3h6sD1 SER 134 HB3 0.10 -0.13 0.02 -0.04 3.93 3.88 3h6sD1 VAL 135 H -0.06 0.65 0.44 -0.55 8.24 8.72 3h6sD1 VAL 135 HA -0.04 0.14 0.77 -0.75 4.13 4.25 3h6sD1 VAL 135 HB -0.13 0.22 0.15 -0.04 2.12 2.32 3h6sD1 VAL 135 HG13 -0.17 -0.03 -0.12 -0.04 0.97 0.61 3h6sD1 VAL 135 HG23 -0.15 -0.04 -0.23 -0.04 0.95 0.49 3h6sD1 ALA 136 H -0.06 0.19 0.05 -0.55 8.40 8.04 3h6sD1 ALA 136 HA -0.10 0.25 0.95 -0.75 4.34 4.69 3h6sD1 ALA 136 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.36 3h6sD1 MET 137 H -0.11 0.67 0.35 -0.55 8.47 8.84 3h6sD1 MET 137 HA -0.10 0.37 0.69 -0.75 4.52 4.73 3h6sD1 MET 137 HB2 -0.17 0.05 0.01 -0.04 2.15 1.99 3h6sD1 MET 137 HB3 -0.16 -0.01 -0.39 -0.04 2.03 1.42 3h6sD1 MET 137 HG2 -0.20 0.02 -0.19 -0.04 2.63 2.22 3h6sD1 MET 137 HG3 -0.27 -0.10 -0.62 -0.04 2.56 1.53 3h6sD1 MET 137 HE3 -0.88 -0.00 -0.20 -0.04 2.10 0.98 3h6sD1 ASP 138 H -0.12 0.58 0.27 -0.55 8.40 8.58 3h6sD1 ASP 138 HA -0.04 -0.01 0.88 -0.75 4.63 4.71 3h6sD1 ASP 138 HB2 -0.03 0.23 0.18 -0.04 2.71 3.05 3h6sD1 ASP 138 HB3 -0.07 -0.01 0.36 -0.04 2.70 2.94 3h6sD1 ALA 139 H -0.06 0.17 0.10 -0.55 8.40 8.06 3h6sD1 ALA 139 HA -0.49 0.19 0.67 -0.75 4.34 3.95 3h6sD1 ALA 139 HB3 -0.09 0.03 -0.09 -0.04 1.41 1.21 3h6sD1 GLY 140 H -0.04 0.05 -0.14 -0.55 8.43 7.75 3h6sD1 GLY 140 HA2 -0.09 0.14 0.31 -0.51 4.01 3.86 3h6sD1 GLY 140 HA3 -0.19 0.05 0.35 -0.51 4.01 3.71 3h6sD1 HIS 141 H 0.16 0.50 -0.34 -0.55 8.41 8.19 3h6sD1 HIS 141 HA 0.10 0.23 0.83 -0.75 4.63 5.03 3h6sD1 HIS 141 HB2 0.27 -0.06 -0.06 -0.04 3.26 3.37 3h6sD1 HIS 141 HB3 0.16 -0.05 0.03 -0.04 3.20 3.30 3h6sD1 HIS 141 HD2 0.03 0.01 -0.43 -0.04 6.97 6.55 3h6sD1 HIS 141 HE1 0.02 0.10 -0.09 -0.04 7.75 7.73 3h6sD1 SER 142 H 0.17 0.24 0.12 -0.55 8.46 8.44 3h6sD1 SER 142 HA 0.07 0.12 0.39 -0.75 4.49 4.33 3h6sD1 SER 142 HB2 0.25 -0.04 0.03 -0.04 3.95 4.14 3h6sD1 SER 142 HB3 0.43 0.08 -0.05 -0.04 3.93 4.34 3h6sD1 SER 143 H 0.32 0.06 -0.24 -0.55 8.46 8.05 3h6sD1 SER 143 HA 0.32 0.13 0.30 -0.75 4.49 4.49 3h6sD1 SER 143 HB2 0.42 0.07 -0.04 -0.04 3.95 4.36 3h6sD1 SER 143 HB3 0.27 0.01 0.04 -0.04 3.93 4.21 3h6sD1 PHE 144 H 0.46 0.18 -0.47 -0.55 8.34 7.95 3h6sD1 PHE 144 HA -0.04 0.12 0.63 -0.75 4.62 4.58 3h6sD1 PHE 144 HB2 -0.11 -0.10 -0.00 -0.04 3.15 2.90 3h6sD1 PHE 144 HB3 0.08 0.16 0.11 -0.04 3.06 3.37 3h6sD1 PHE 144 HD2 -0.74 0.04 -0.12 -0.04 7.28 6.41 3h6sD1 PHE 144 HE2 -0.54 -0.02 -0.16 -0.04 7.38 6.62 3h6sD1 PHE 144 HZ -0.36 -0.01 -0.19 -0.04 7.32 6.71 3h6sD1 GLN 145 H 0.18 0.54 0.10 -0.55 8.47 8.74 3h6sD1 GLN 145 HA 0.20 0.02 0.38 -0.75 4.36 4.19 3h6sD1 GLN 145 HB2 -0.80 -0.03 0.15 -0.04 2.15 1.43 3h6sD1 GLN 145 HB3 -0.82 -0.01 0.08 -0.04 2.02 1.24 3h6sD1 GLN 145 HG2 0.08 0.14 0.09 -0.04 2.40 2.67 3h6sD1 GLN 145 HG3 -0.18 -0.10 -0.13 -0.04 2.39 1.94 3h6sD1 GLN 145 HE21 -0.11 -0.04 -0.08 -0.04 6.97 6.70 3h6sD1 GLN 145 HE22 0.06 0.17 -0.07 -0.04 7.69 7.80 3h6sD1 PHE 146 H 0.05 0.46 -0.44 -0.55 8.34 7.85 3h6sD1 PHE 146 HA 0.16 0.19 0.63 -0.75 4.62 4.85 3h6sD1 PHE 146 HB2 0.09 0.00 -0.00 -0.04 3.15 3.21 3h6sD1 PHE 146 HB3 0.05 -0.02 0.10 -0.04 3.06 3.14 3h6sD1 PHE 146 HD2 0.09 0.05 -0.07 -0.04 7.28 7.30 3h6sD1 PHE 146 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 3h6sD1 PHE 146 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.23 3h6sD1 TYR 147 H 0.20 0.40 -0.46 -0.55 8.29 7.88 3h6sD1 TYR 147 HA -0.00 -0.01 0.56 -0.75 4.56 4.36 3h6sD1 TYR 147 HB2 -0.14 0.03 0.23 -0.04 3.06 3.13 3h6sD1 TYR 147 HB3 -0.51 0.10 0.08 -0.04 2.98 2.61 3h6sD1 TYR 147 HD2 -0.57 -0.01 -0.13 -0.04 7.15 6.40 3h6sD1 TYR 147 HE2 -0.09 0.10 -0.17 -0.04 6.85 6.66 3h6sD1 LYS 148 H -0.75 0.01 0.23 -0.55 8.42 7.36 3h6sD1 LYS 148 HA -0.58 0.25 1.09 -0.75 4.32 4.33 3h6sD1 LYS 148 HB2 -0.30 -0.07 0.14 -0.04 1.87 1.60 3h6sD1 LYS 148 HB3 -0.29 -0.02 -0.07 -0.04 1.79 1.38 3h6sD1 LYS 148 HG2 -0.16 0.13 -0.16 -0.04 1.46 1.23 3h6sD1 LYS 148 HG3 -0.13 -0.06 -0.01 -0.04 1.46 1.22 3h6sD1 LYS 148 HD2 -0.27 0.07 0.12 -0.04 1.69 1.58 3h6sD1 LYS 148 HD3 -0.13 0.01 -0.00 -0.04 1.68 1.52 3h6sD1 LYS 148 HE2 -0.12 -0.07 -0.00 -0.04 2.99 2.76 3h6sD1 LYS 148 HE3 -0.13 0.04 0.03 -0.04 2.99 2.89 3h6sD1 SER 149 H -0.80 0.17 0.24 -0.55 8.46 7.53 3h6sD1 SER 149 HA -0.38 0.15 0.65 -0.75 4.49 4.15 3h6sD1 SER 149 HB2 -0.13 -0.07 0.09 -0.04 3.95 3.80 3h6sD1 SER 149 HB3 -0.23 0.14 -0.28 -0.04 3.93 3.53 3h6sD1 GLY 150 H -0.01 0.10 0.10 -0.55 8.43 8.08 3h6sD1 GLY 150 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3h6sD1 GLY 150 HA3 0.06 0.17 0.57 -0.51 4.01 4.30 3h6sD1 ILE 151 H 0.09 0.12 0.09 -0.55 8.25 8.00 3h6sD1 ILE 151 HA 0.15 0.12 0.50 -0.75 4.18 4.20 3h6sD1 ILE 151 HB 0.11 -0.02 0.08 -0.04 1.89 2.01 3h6sD1 ILE 151 HG12 0.02 0.02 -0.22 -0.04 1.49 1.27 3h6sD1 ILE 151 HG13 0.02 -0.10 -0.08 -0.04 1.21 1.01 3h6sD1 ILE 151 HG23 0.19 0.01 -0.31 -0.04 0.93 0.78 3h6sD1 ILE 151 HD13 0.19 0.02 -0.17 -0.04 0.88 0.87 3h6sD1 TYR 152 H 0.33 0.82 0.32 -0.55 8.29 9.20 3h6sD1 TYR 152 HA 0.27 0.06 0.46 -0.75 4.56 4.60 3h6sD1 TYR 152 HB2 -0.02 0.07 0.06 -0.04 3.06 3.13 3h6sD1 TYR 152 HB3 0.16 -0.00 0.20 -0.04 2.98 3.29 3h6sD1 TYR 152 HD2 0.29 0.02 -0.14 -0.04 7.15 7.28 3h6sD1 TYR 152 HE2 0.15 -0.04 -0.34 -0.04 6.85 6.58 3h6sD1 PHE 153 H -0.23 0.31 0.19 -0.55 8.34 8.06 3h6sD1 PHE 153 HA -0.26 0.05 0.73 -0.75 4.62 4.39 3h6sD1 PHE 153 HB2 -0.15 0.06 -0.19 -0.04 3.15 2.83 3h6sD1 PHE 153 HB3 -0.13 0.03 0.05 -0.04 3.06 2.97 3h6sD1 PHE 153 HD2 -0.32 0.00 -0.09 -0.04 7.28 6.83 3h6sD1 PHE 153 HE2 -0.20 0.03 -0.04 -0.04 7.38 7.12 3h6sD1 PHE 153 HZ -0.08 0.04 -0.05 -0.04 7.32 7.19 3h6sD1 GLU 154 H -0.30 0.24 0.11 -0.55 8.60 8.10 3h6sD1 GLU 154 HA -0.21 0.24 0.86 -0.75 4.29 4.43 3h6sD1 GLU 154 HB2 -0.27 0.05 -0.17 -0.04 2.09 1.66 3h6sD1 GLU 154 HB3 -0.26 0.02 0.06 -0.04 1.99 1.77 3h6sD1 GLU 154 HG2 -0.22 0.01 -0.13 -0.04 2.34 1.95 3h6sD1 GLU 154 HG3 -0.41 -0.14 -0.24 -0.04 2.34 1.51 3h6sD1 PRO 155 HA -0.10 0.09 0.27 -0.51 4.44 4.20 3h6sD1 PRO 155 HB2 0.03 0.05 -0.04 -0.04 2.28 2.29 3h6sD1 PRO 155 HB3 0.12 0.06 0.10 -0.04 2.02 2.26 3h6sD1 PRO 155 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 3h6sD1 PRO 155 HG3 0.13 0.08 0.07 -0.04 2.03 2.27 3h6sD1 PRO 155 HD2 0.01 0.17 0.25 -0.04 3.68 4.07 3h6sD1 PRO 155 HD3 0.20 0.15 -0.02 -0.04 3.65 3.94 3h6sD1 ASP 156 H -0.13 0.02 -0.30 -0.55 8.40 7.44 3h6sD1 ASP 156 HA -0.04 0.20 0.70 -0.75 4.63 4.74 3h6sD1 ASP 156 HB2 -0.16 -0.08 -0.02 -0.04 2.71 2.41 3h6sD1 ASP 156 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 3h6sD1 CYS 157 H -0.28 0.53 -0.22 -0.55 8.50 7.98 3h6sD1 CYS 157 HA -0.31 -0.02 0.40 -0.75 4.58 3.89 3h6sD1 CYS 157 HB2 -0.49 0.19 0.22 -0.04 2.97 2.85 3h6sD1 CYS 157 HB3 -0.47 -0.16 0.08 -0.04 2.97 2.38 3h6sD1 SER 158 H -0.00 0.11 0.26 -0.55 8.46 8.28 3h6sD1 SER 158 HA -0.01 0.22 0.89 -0.75 4.49 4.83 3h6sD1 SER 158 HB2 0.03 0.15 0.18 -0.04 3.95 4.26 3h6sD1 SER 158 HB3 0.02 0.13 0.24 -0.04 3.93 4.28 3h6sD1 SER 159 H -0.01 0.22 0.12 -0.55 8.46 8.25 3h6sD1 SER 159 HA -0.03 0.12 0.60 -0.75 4.49 4.43 3h6sD1 SER 159 HB2 0.01 0.02 0.25 -0.04 3.95 4.20 3h6sD1 SER 159 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 3h6sD1 LYS 160 H -0.00 -0.10 -0.05 -0.55 8.42 7.72 3h6sD1 LYS 160 HA 0.00 0.33 1.06 -0.75 4.32 4.96 3h6sD1 LYS 160 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.79 3h6sD1 LYS 160 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 3h6sD1 LYS 160 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 3h6sD1 LYS 160 HG3 0.01 -0.12 -0.17 -0.04 1.46 1.15 3h6sD1 LYS 160 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3h6sD1 LYS 160 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3h6sD1 LYS 160 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3h6sD1 LYS 160 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3h6sD1 ASN 161 H 0.00 -0.03 -0.06 -0.55 8.53 7.90 3h6sD1 ASN 161 HA -0.00 0.23 0.91 -0.75 4.76 5.14 3h6sD1 ASN 161 HB2 0.01 -0.05 0.17 -0.04 2.88 2.97 3h6sD1 ASN 161 HB3 -0.00 0.09 0.08 -0.04 2.79 2.91 3h6sD1 ASN 161 HD21 0.01 0.00 -0.10 -0.04 7.03 6.90 3h6sD1 ASN 161 HD22 0.00 0.13 -0.11 -0.04 7.74 7.72 3h6sD1 LEU 162 H -0.01 0.30 -0.00 -0.55 8.37 8.10 3h6sD1 LEU 162 HA -0.03 0.05 0.30 -0.75 4.35 3.92 3h6sD1 LEU 162 HB2 -0.03 0.02 -0.12 -0.04 1.64 1.47 3h6sD1 LEU 162 HB3 -0.04 -0.04 -0.31 -0.04 1.64 1.21 3h6sD1 LEU 162 HG -0.01 0.11 -0.38 -0.04 1.64 1.33 3h6sD1 LEU 162 HD13 -0.01 0.05 -0.19 -0.04 0.93 0.74 3h6sD1 LEU 162 HD23 -0.03 0.03 -0.86 -0.04 0.89 -0.02 3h6sD1 ASP 163 H -0.02 0.44 0.40 -0.55 8.40 8.68 3h6sD1 ASP 163 HA -0.03 0.26 0.88 -0.75 4.63 4.98 3h6sD1 ASP 163 HB2 -0.02 0.05 0.14 -0.04 2.71 2.85 3h6sD1 ASP 163 HB3 -0.03 0.04 -0.22 -0.04 2.70 2.45 3h6sD1 HIS 164 H 0.02 0.33 0.33 -0.55 8.41 8.54 3h6sD1 HIS 164 HA -0.02 0.21 0.94 -0.75 4.63 5.01 3h6sD1 HIS 164 HB2 -0.03 -0.03 -0.25 -0.04 3.26 2.91 3h6sD1 HIS 164 HB3 -0.16 -0.04 -0.02 -0.04 3.20 2.93 3h6sD1 HIS 164 HD2 -0.41 -0.03 -0.21 -0.04 6.97 6.27 3h6sD1 HIS 164 HE1 -0.17 -0.03 -0.05 -0.04 7.75 7.45 3h6sD1 GLY 165 H -0.15 0.22 0.19 -0.55 8.43 8.14 3h6sD1 GLY 165 HA2 -0.18 0.32 1.19 -0.51 4.01 4.82 3h6sD1 GLY 165 HA3 -0.11 -0.04 0.35 -0.51 4.01 3.70 3h6sD1 VAL 166 H -0.22 0.85 0.38 -0.55 8.24 8.70 3h6sD1 VAL 166 HA -0.32 0.13 0.80 -0.75 4.13 3.99 3h6sD1 VAL 166 HB -0.24 0.10 0.02 -0.04 2.12 1.95 3h6sD1 VAL 166 HG13 -0.68 -0.04 -0.30 -0.04 0.97 -0.10 3h6sD1 VAL 166 HG23 -0.21 -0.01 -0.28 -0.04 0.95 0.41 3h6sD1 LEU 167 H -0.13 0.47 0.17 -0.55 8.37 8.33 3h6sD1 LEU 167 HA -0.03 0.29 0.99 -0.75 4.35 4.85 3h6sD1 LEU 167 HB2 -0.03 -0.04 -0.15 -0.04 1.64 1.38 3h6sD1 LEU 167 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.62 3h6sD1 LEU 167 HG 0.05 0.06 -0.44 -0.04 1.64 1.27 3h6sD1 LEU 167 HD13 0.04 0.06 -0.49 -0.04 0.93 0.50 3h6sD1 LEU 167 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 3h6sD1 VAL 168 H -0.01 0.66 0.29 -0.55 8.24 8.64 3h6sD1 VAL 168 HA 0.13 0.17 0.95 -0.75 4.13 4.63 3h6sD1 VAL 168 HB -0.01 0.01 0.23 -0.04 2.12 2.31 3h6sD1 VAL 168 HG13 0.29 -0.01 0.07 -0.04 0.97 1.28 3h6sD1 VAL 168 HG23 -0.23 -0.02 -0.05 -0.04 0.95 0.62 3h6sD1 VAL 169 H 0.24 0.45 0.29 -0.55 8.24 8.68 3h6sD1 VAL 169 HA 0.27 0.22 0.93 -0.75 4.13 4.79 3h6sD1 VAL 169 HB 0.26 -0.15 0.08 -0.04 2.12 2.27 3h6sD1 VAL 169 HG13 0.23 0.04 -0.11 -0.04 0.97 1.09 3h6sD1 VAL 169 HG23 0.32 0.01 -0.20 -0.04 0.95 1.04 3h6sD1 GLY 170 H 0.33 0.32 0.20 -0.55 8.43 8.73 3h6sD1 GLY 170 HA2 0.13 0.07 0.15 -0.51 4.01 3.84 3h6sD1 GLY 170 HA3 0.02 0.21 0.52 -0.51 4.01 4.25 3h6sD1 TYR 171 H -0.32 0.67 0.45 -0.55 8.29 8.55 3h6sD1 TYR 171 HA 0.01 0.00 0.49 -0.75 4.56 4.31 3h6sD1 TYR 171 HB2 -0.48 0.12 0.26 -0.04 3.06 2.92 3h6sD1 TYR 171 HB3 0.07 0.01 0.25 -0.04 2.98 3.26 3h6sD1 TYR 171 HD2 0.06 0.07 -0.30 -0.04 7.15 6.94 3h6sD1 TYR 171 HE2 0.04 0.10 -0.29 -0.04 6.85 6.66 3h6sD1 GLY 172 H -0.61 0.57 0.36 -0.55 8.43 8.20 3h6sD1 GLY 172 HA2 -0.15 0.26 0.69 -0.51 4.01 4.30 3h6sD1 GLY 172 HA3 -0.54 -0.03 0.39 -0.51 4.01 3.31 3h6sD1 PHE 173 H -0.66 0.33 0.22 -0.55 8.34 7.68 3h6sD1 PHE 173 HA -0.12 0.21 0.92 -0.75 4.62 4.87 3h6sD1 PHE 173 HB2 -0.05 0.41 -0.10 -0.04 3.15 3.37 3h6sD1 PHE 173 HB3 -0.12 0.04 -0.21 -0.04 3.06 2.72 3h6sD1 PHE 173 HD2 -0.06 0.12 -0.45 -0.04 7.28 6.85 3h6sD1 PHE 173 HE2 -0.04 0.02 -0.20 -0.04 7.38 7.12 3h6sD1 PHE 173 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 3h6sD1 GLU 174 H 0.21 0.60 0.33 -0.55 8.60 9.19 3h6sD1 GLU 174 HA 0.02 0.11 0.87 -0.75 4.29 4.54 3h6sD1 GLU 174 HB2 0.13 0.01 0.12 -0.04 2.09 2.30 3h6sD1 GLU 174 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 3h6sD1 GLU 174 HG2 0.03 0.01 0.02 -0.04 2.34 2.35 3h6sD1 GLU 174 HG3 0.16 0.01 -0.14 -0.04 2.34 2.32 3h6sD1 GLY 175 H 0.04 0.10 0.13 -0.55 8.43 8.15 3h6sD1 GLY 175 HA2 0.06 0.00 0.32 -0.51 4.01 3.88 3h6sD1 GLY 175 HA3 0.09 0.14 0.78 -0.51 4.01 4.51 3h6sD1 ALA 176 H 0.08 0.07 0.12 -0.55 8.40 8.12 3h6sD1 ALA 176 HA 0.18 0.24 0.73 -0.75 4.34 4.73 3h6sD1 ALA 176 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 3h6sD1 ASN 177 H 0.05 0.05 -0.04 -0.55 8.53 8.05 3h6sD1 ASN 177 HA -0.11 0.14 0.61 -0.75 4.76 4.65 3h6sD1 ASN 177 HB2 -0.03 -0.01 0.08 -0.04 2.88 2.89 3h6sD1 ASN 177 HB3 -0.04 -0.00 0.15 -0.04 2.79 2.86 3h6sD1 ASN 177 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.94 3h6sD1 ASN 177 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 3h6sD1 SER 178 H -0.43 0.23 0.16 -0.55 8.46 7.87 3h6sD1 SER 178 HA -2.36 0.14 0.09 -0.75 4.49 1.61 3h6sD1 SER 178 HB2 -0.78 0.06 0.12 -0.04 3.95 3.31 3h6sD1 SER 178 HB3 -0.89 0.03 0.11 -0.04 3.93 3.15 3h6sD1 ASP 179 H -0.23 -0.03 -0.71 -0.55 8.40 6.88 3h6sD1 ASP 179 HA -0.16 0.25 0.87 -0.75 4.63 4.83 3h6sD1 ASP 179 HB2 -0.14 -0.05 -0.08 -0.04 2.71 2.40 3h6sD1 ASP 179 HB3 -0.10 -0.03 0.01 -0.04 2.70 2.55 3h6sD1 ASN 180 H -0.11 0.80 0.04 -0.55 8.53 8.72 3h6sD1 ASN 180 HA -0.03 0.08 0.83 -0.75 4.76 4.89 3h6sD1 ASN 180 HB2 0.00 0.09 0.12 -0.04 2.88 3.06 3h6sD1 ASN 180 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 3h6sD1 ASN 180 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.87 3h6sD1 ASN 180 HD22 -0.04 0.12 -0.00 -0.04 7.74 7.78 3h6sD1 SER 181 H 0.01 0.09 0.14 -0.55 8.46 8.16 3h6sD1 SER 181 HA 0.05 0.01 0.41 -0.75 4.49 4.20 3h6sD1 SER 181 HB2 0.12 0.40 0.07 -0.04 3.95 4.49 3h6sD1 SER 181 HB3 0.11 -0.09 0.19 -0.04 3.93 4.10 3h6sD1 LYS 182 H 0.02 0.09 -0.02 -0.55 8.42 7.95 3h6sD1 LYS 182 HA -0.02 0.31 1.01 -0.75 4.32 4.87 3h6sD1 LYS 182 HB2 -0.08 0.03 0.02 -0.04 1.87 1.80 3h6sD1 LYS 182 HB3 -0.22 -0.09 -0.04 -0.04 1.79 1.40 3h6sD1 LYS 182 HG2 -0.13 0.05 -0.01 -0.04 1.46 1.34 3h6sD1 LYS 182 HG3 0.01 0.09 -0.21 -0.04 1.46 1.31 3h6sD1 LYS 182 HD2 -0.11 0.08 -0.09 -0.04 1.69 1.53 3h6sD1 LYS 182 HD3 -0.07 -0.05 -0.29 -0.04 1.68 1.22 3h6sD1 LYS 182 HE2 -0.18 -0.09 -0.08 -0.04 2.99 2.59 3h6sD1 LYS 182 HE3 -0.15 0.06 0.00 -0.04 2.99 2.87 3h6sD1 TYR 183 H -0.41 0.68 0.30 -0.55 8.29 8.30 3h6sD1 TYR 183 HA -0.03 0.16 0.81 -0.75 4.56 4.75 3h6sD1 TYR 183 HB2 0.14 -0.01 -0.12 -0.04 3.06 3.03 3h6sD1 TYR 183 HB3 0.08 -0.00 -0.41 -0.04 2.98 2.60 3h6sD1 TYR 183 HD2 0.08 0.05 -0.64 -0.04 7.15 6.60 3h6sD1 TYR 183 HE2 -0.02 0.03 -0.38 -0.04 6.85 6.44 3h6sD1 TRP 184 H 0.43 0.60 0.27 -0.55 7.97 8.73 3h6sD1 TRP 184 HA 0.25 0.21 0.85 -0.75 4.62 5.18 3h6sD1 TRP 184 HB2 0.19 -0.08 0.06 -0.04 3.23 3.35 3h6sD1 TRP 184 HB3 0.17 0.09 -0.01 -0.04 3.23 3.44 3h6sD1 TRP 184 HD1 0.15 0.12 -0.21 -0.04 7.22 7.23 3h6sD1 TRP 184 HE1 0.08 -0.19 0.01 -0.04 10.20 10.05 3h6sD1 TRP 184 HE3 0.22 0.26 0.12 -0.04 7.59 8.15 3h6sD1 TRP 184 HZ2 0.00 -0.16 0.03 -0.04 7.44 7.27 3h6sD1 TRP 184 HZ3 0.11 0.07 -0.15 -0.04 7.13 7.12 3h6sD1 TRP 184 HH2 -0.07 0.04 -0.06 -0.04 7.19 7.06 3h6sD1 LEU 185 H 0.48 0.52 -0.08 -0.55 8.37 8.74 3h6sD1 LEU 185 HA 0.33 0.15 0.66 -0.75 4.35 4.73 3h6sD1 LEU 185 HB2 0.36 0.03 -0.15 -0.04 1.64 1.83 3h6sD1 LEU 185 HB3 0.27 -0.13 0.01 -0.04 1.64 1.75 3h6sD1 LEU 185 HG 0.20 -0.03 -0.18 -0.04 1.64 1.58 3h6sD1 LEU 185 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 3h6sD1 LEU 185 HD23 0.04 0.01 -0.10 -0.04 0.89 0.81 3h6sD1 VAL 186 H 0.28 0.74 0.32 -0.55 8.24 9.03 3h6sD1 VAL 186 HA 0.17 0.22 1.12 -0.75 4.13 4.88 3h6sD1 VAL 186 HB 0.15 0.04 0.02 -0.04 2.12 2.29 3h6sD1 VAL 186 HG13 -0.03 -0.02 -0.39 -0.04 0.97 0.49 3h6sD1 VAL 186 HG23 0.17 -0.01 -0.33 -0.04 0.95 0.74 3h6sD1 LYS 187 H 0.02 0.72 0.31 -0.55 8.42 8.91 3h6sD1 LYS 187 HA -0.75 0.14 0.78 -0.75 4.32 3.74 3h6sD1 LYS 187 HB2 -0.08 -0.03 0.04 -0.04 1.87 1.75 3h6sD1 LYS 187 HB3 -0.10 -0.06 0.14 -0.04 1.79 1.73 3h6sD1 LYS 187 HG2 -0.29 0.24 -0.11 -0.04 1.46 1.26 3h6sD1 LYS 187 HG3 -0.53 0.01 -0.02 -0.04 1.46 0.89 3h6sD1 LYS 187 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 3h6sD1 LYS 187 HD3 -0.06 -0.07 -0.12 -0.04 1.68 1.40 3h6sD1 LYS 187 HE2 -0.04 -0.11 -0.25 -0.04 2.99 2.55 3h6sD1 LYS 187 HE3 0.09 0.12 -0.19 -0.04 2.99 2.97 3h6sD1 ASN 188 H -0.33 0.55 0.26 -0.55 8.53 8.47 3h6sD1 ASN 188 HA -0.49 0.08 0.67 -0.75 4.76 4.26 3h6sD1 ASN 188 HB2 -0.53 0.08 -0.07 -0.04 2.88 2.32 3h6sD1 ASN 188 HB3 -0.67 -0.03 -0.01 -0.04 2.79 2.04 3h6sD1 ASN 188 HD21 -2.70 -0.01 -0.12 -0.04 7.03 4.16 3h6sD1 ASN 188 HD22 -3.10 0.08 -0.16 -0.04 7.74 4.52 3h6sD1 SER 189 H -0.75 0.17 -0.02 -0.55 8.46 7.31 3h6sD1 SER 189 HA -0.29 0.26 0.83 -0.75 4.49 4.54 3h6sD1 SER 189 HB2 -1.03 -0.12 0.11 -0.04 3.95 2.87 3h6sD1 SER 189 HB3 -0.38 0.05 -0.12 -0.04 3.93 3.44 3h6sD1 TRP 190 H -0.21 0.22 -0.12 -0.55 7.97 7.31 3h6sD1 TRP 190 HA -0.24 0.08 0.92 -0.75 4.62 4.64 3h6sD1 TRP 190 HB2 -0.57 0.06 0.04 -0.04 3.23 2.73 3h6sD1 TRP 190 HB3 -0.28 0.04 0.17 -0.04 3.23 3.12 3h6sD1 TRP 190 HD1 -0.31 0.20 -0.28 -0.04 7.22 6.79 3h6sD1 TRP 190 HE1 -0.27 0.02 -0.06 -0.04 10.20 9.84 3h6sD1 TRP 190 HE3 -2.24 0.08 -0.01 -0.04 7.59 5.37 3h6sD1 TRP 190 HZ2 -0.90 -0.02 -0.07 -0.04 7.44 6.40 3h6sD1 TRP 190 HZ3 -0.53 0.11 -0.07 -0.04 7.13 6.61 3h6sD1 TRP 190 HH2 -0.20 -0.01 -0.08 -0.04 7.19 6.86 3h6sD1 GLY 191 H -0.00 0.44 -0.10 -0.55 8.43 8.23 3h6sD1 GLY 191 HA2 0.05 0.12 0.08 -0.51 4.01 3.75 3h6sD1 GLY 191 HA3 0.10 0.08 0.54 -0.51 4.01 4.22 3h6sD1 PRO 192 HA 0.14 0.17 -0.13 -0.51 4.44 4.11 3h6sD1 PRO 192 HB2 0.09 0.03 0.02 -0.04 2.28 2.37 3h6sD1 PRO 192 HB3 0.10 0.06 0.06 -0.04 2.02 2.19 3h6sD1 PRO 192 HG2 0.07 0.02 0.04 -0.04 2.03 2.11 3h6sD1 PRO 192 HG3 0.07 0.07 0.06 -0.04 2.03 2.18 3h6sD1 PRO 192 HD2 0.08 0.07 0.14 -0.04 3.68 3.93 3h6sD1 PRO 192 HD3 0.07 0.26 0.09 -0.04 3.65 4.03 3h6sD1 GLU 193 H 0.12 0.07 -0.24 -0.55 8.60 8.01 3h6sD1 GLU 193 HA 0.07 0.06 0.34 -0.75 4.29 4.01 3h6sD1 GLU 193 HB2 0.13 0.05 -0.07 -0.04 2.09 2.16 3h6sD1 GLU 193 HB3 0.08 0.01 0.03 -0.04 1.99 2.06 3h6sD1 GLU 193 HG2 0.06 0.01 0.00 -0.04 2.34 2.37 3h6sD1 GLU 193 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 3h6sD1 TRP 194 H 0.33 0.23 -0.49 -0.55 7.97 7.49 3h6sD1 TRP 194 HA 0.09 0.10 0.57 -0.75 4.62 4.62 3h6sD1 TRP 194 HB2 0.18 0.04 -0.01 -0.04 3.23 3.41 3h6sD1 TRP 194 HB3 0.13 0.02 -0.12 -0.04 3.23 3.22 3h6sD1 TRP 194 HD1 0.15 -0.01 0.10 -0.04 7.22 7.42 3h6sD1 TRP 194 HE1 0.08 0.40 0.09 -0.04 10.20 10.73 3h6sD1 TRP 194 HE3 -0.04 -0.04 -0.53 -0.04 7.59 6.93 3h6sD1 TRP 194 HZ2 -1.27 0.22 -0.04 -0.04 7.44 6.31 3h6sD1 TRP 194 HZ3 -0.20 -0.04 -0.58 -0.04 7.13 6.27 3h6sD1 TRP 194 HH2 -0.84 -0.09 -0.19 -0.04 7.19 6.03 3h6sD1 GLY 195 H -1.15 0.20 0.16 -0.55 8.43 7.09 3h6sD1 GLY 195 HA2 -0.76 0.20 0.40 -0.51 4.01 3.33 3h6sD1 GLY 195 HA3 -1.09 -0.04 0.34 -0.51 4.01 2.71 3h6sD1 SER 196 H -0.03 0.46 0.22 -0.55 8.46 8.56 3h6sD1 SER 196 HA -0.06 0.14 0.79 -0.75 4.49 4.61 3h6sD1 SER 196 HB2 -0.05 0.10 0.13 -0.04 3.95 4.10 3h6sD1 SER 196 HB3 0.10 -0.04 0.17 -0.04 3.93 4.12 3h6sD1 ASN 197 H 0.03 0.34 0.12 -0.55 8.53 8.48 3h6sD1 ASN 197 HA 0.10 0.28 0.41 -0.75 4.76 4.79 3h6sD1 ASN 197 HB2 0.12 0.08 0.10 -0.04 2.88 3.15 3h6sD1 ASN 197 HB3 0.13 -0.06 0.28 -0.04 2.79 3.10 3h6sD1 ASN 197 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3h6sD1 ASN 197 HD22 0.02 0.00 -0.07 -0.04 7.74 7.65 3h6sD1 GLY 198 H 0.18 0.67 -0.30 -0.55 8.43 8.43 3h6sD1 GLY 198 HA2 0.40 0.10 0.15 -0.51 4.01 4.15 3h6sD1 GLY 198 HA3 0.15 -0.04 0.43 -0.51 4.01 4.04 3h6sD1 TYR 199 H 0.31 0.31 -0.40 -0.55 8.29 7.95 3h6sD1 TYR 199 HA 0.19 0.16 0.90 -0.75 4.56 5.06 3h6sD1 TYR 199 HB2 0.08 0.23 0.02 -0.04 3.06 3.36 3h6sD1 TYR 199 HB3 0.10 -0.10 -0.02 -0.04 2.98 2.92 3h6sD1 TYR 199 HD2 0.09 0.08 -0.26 -0.04 7.15 7.01 3h6sD1 TYR 199 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.75 3h6sD1 VAL 200 H 0.25 0.59 0.33 -0.55 8.24 8.87 3h6sD1 VAL 200 HA 0.06 0.12 0.55 -0.75 4.13 4.11 3h6sD1 VAL 200 HB -0.20 0.08 -0.11 -0.04 2.12 1.85 3h6sD1 VAL 200 HG13 0.27 -0.01 -0.20 -0.04 0.97 0.98 3h6sD1 VAL 200 HG23 -0.61 -0.01 -0.21 -0.04 0.95 0.07 3h6sD1 LYS 201 H 0.07 0.28 0.11 -0.55 8.42 8.32 3h6sD1 LYS 201 HA 0.18 0.37 1.02 -0.75 4.32 5.14 3h6sD1 LYS 201 HB2 -0.05 0.04 -0.03 -0.04 1.87 1.79 3h6sD1 LYS 201 HB3 -0.25 0.00 -0.11 -0.04 1.79 1.39 3h6sD1 LYS 201 HG2 -0.45 0.02 -0.18 -0.04 1.46 0.81 3h6sD1 LYS 201 HG3 -0.05 -0.08 -0.30 -0.04 1.46 0.99 3h6sD1 LYS 201 HD2 -0.13 -0.03 -0.13 -0.04 1.69 1.36 3h6sD1 LYS 201 HD3 -0.51 -0.04 -0.21 -0.04 1.68 0.88 3h6sD1 LYS 201 HE2 -0.85 0.02 -0.17 -0.04 2.99 1.95 3h6sD1 LYS 201 HE3 -0.24 0.02 -0.14 -0.04 2.99 2.59 3h6sD1 ILE 202 H 0.37 0.53 0.25 -0.55 8.25 8.85 3h6sD1 ILE 202 HA 0.40 0.17 0.95 -0.75 4.18 4.95 3h6sD1 ILE 202 HB 0.41 -0.04 0.05 -0.04 1.89 2.27 3h6sD1 ILE 202 HG12 0.30 0.04 -0.21 -0.04 1.49 1.57 3h6sD1 ILE 202 HG13 0.23 -0.01 -0.45 -0.04 1.21 0.93 3h6sD1 ILE 202 HG23 0.39 0.03 -0.09 -0.04 0.93 1.22 3h6sD1 ILE 202 HD13 0.08 0.00 -0.17 -0.04 0.88 0.74 3h6sD1 ALA 203 H 0.38 0.60 0.22 -0.55 8.40 9.05 3h6sD1 ALA 203 HA 0.21 0.17 0.45 -0.75 4.34 4.42 3h6sD1 ALA 203 HB3 0.21 -0.01 0.06 -0.04 1.41 1.63 3h6sD1 LYS 204 H 0.04 0.76 0.12 -0.55 8.42 8.79 3h6sD1 LYS 204 HA 0.12 0.05 0.79 -0.75 4.32 4.52 3h6sD1 LYS 204 HB2 -0.98 -0.02 -0.27 -0.04 1.87 0.55 3h6sD1 LYS 204 HB3 -0.39 -0.00 -0.40 -0.04 1.79 0.95 3h6sD1 LYS 204 HG2 -0.49 0.02 -0.27 -0.04 1.46 0.68 3h6sD1 LYS 204 HG3 -1.37 -0.10 -0.04 -0.04 1.46 -0.08 3h6sD1 LYS 204 HD2 -1.66 0.04 -0.20 -0.04 1.69 -0.17 3h6sD1 LYS 204 HD3 -0.68 0.07 -0.10 -0.04 1.68 0.93 3h6sD1 LYS 204 HE2 -1.20 -0.09 -0.06 -0.04 2.99 1.61 3h6sD1 LYS 204 HE3 -1.46 0.06 -0.05 -0.04 2.99 1.50 3h6sD1 ASP 205 H 0.12 0.07 0.09 -0.55 8.40 8.14 3h6sD1 ASP 205 HA 0.07 -0.09 0.34 -0.75 4.63 4.20 3h6sD1 ASP 205 HB2 -0.07 0.23 0.08 -0.04 2.71 2.91 3h6sD1 ASP 205 HB3 -0.03 0.01 0.20 -0.04 2.70 2.85 3h6sD1 LYS 206 H 0.16 -0.05 -0.29 -0.55 8.42 7.68 3h6sD1 LYS 206 HA 0.07 0.27 0.73 -0.75 4.32 4.63 3h6sD1 LYS 206 HB2 0.13 0.03 -0.43 -0.04 1.87 1.56 3h6sD1 LYS 206 HB3 0.21 -0.05 0.13 -0.04 1.79 2.04 3h6sD1 LYS 206 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 3h6sD1 LYS 206 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 3h6sD1 LYS 206 HD2 0.00 0.22 -0.18 -0.04 1.69 1.69 3h6sD1 LYS 206 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.49 3h6sD1 LYS 206 HE2 -0.19 -0.03 0.01 -0.04 2.99 2.73 3h6sD1 LYS 206 HE3 -0.18 -0.01 0.02 -0.04 2.99 2.77 3h6sD1 ASN 207 H 0.10 0.14 -0.12 -0.55 8.53 8.10 3h6sD1 ASN 207 HA 0.10 0.06 0.23 -0.75 4.76 4.39 3h6sD1 ASN 207 HB2 0.10 -0.02 -0.39 -0.04 2.88 2.53 3h6sD1 ASN 207 HB3 0.14 0.15 0.11 -0.04 2.79 3.15 3h6sD1 ASN 207 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 3h6sD1 ASN 207 HD22 0.09 0.03 0.01 -0.04 7.74 7.83 3h6sD1 ASN 208 H 0.17 -0.08 -0.06 -0.55 8.53 8.02 3h6sD1 ASN 208 HA 0.17 -0.04 0.25 -0.75 4.76 4.39 3h6sD1 ASN 208 HB2 0.09 0.07 -0.09 -0.04 2.88 2.91 3h6sD1 ASN 208 HB3 0.07 0.28 0.30 -0.04 2.79 3.40 3h6sD1 ASN 208 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 3h6sD1 ASN 208 HD22 0.03 0.12 0.06 -0.04 7.74 7.92 3h6sD1 HIS 209 H 0.30 0.02 -0.23 -0.55 8.41 7.96 3h6sD1 HIS 209 HA 0.03 0.09 0.31 -0.75 4.63 4.30 3h6sD1 HIS 209 HB2 0.18 0.10 0.06 -0.04 3.26 3.56 3h6sD1 HIS 209 HB3 0.19 0.11 0.14 -0.04 3.20 3.60 3h6sD1 HIS 209 HD2 0.09 0.07 0.05 -0.04 6.97 7.12 3h6sD1 HIS 209 HE1 -0.82 0.31 -0.02 -0.04 7.75 7.17 3h6sD1 CYS 210 H -0.32 0.22 0.10 -0.55 8.50 7.95 3h6sD1 CYS 210 HA -0.22 0.21 0.38 -0.75 4.58 4.20 3h6sD1 CYS 210 HB2 -0.14 0.13 -0.11 -0.04 2.97 2.82 3h6sD1 CYS 210 HB3 -0.18 -0.12 0.27 -0.04 2.97 2.90 3h6sD1 GLY 211 H -0.03 0.58 -0.36 -0.55 8.43 8.07 3h6sD1 GLY 211 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 3h6sD1 GLY 211 HA3 -0.04 0.12 0.36 -0.51 4.01 3.95 3h6sD1 ILE 212 H -0.04 0.34 -0.30 -0.55 8.25 7.70 3h6sD1 ILE 212 HA -0.14 0.18 0.12 -0.75 4.18 3.59 3h6sD1 ILE 212 HB -0.51 -0.00 -0.18 -0.04 1.89 1.15 3h6sD1 ILE 212 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 3h6sD1 ILE 212 HG13 0.03 0.37 -0.00 -0.04 1.21 1.57 3h6sD1 ILE 212 HG23 -0.15 0.02 -0.09 -0.04 0.93 0.66 3h6sD1 ILE 212 HD13 0.10 -0.12 -0.09 -0.04 0.88 0.73 3h6sD1 ALA 213 H -0.05 0.04 -0.47 -0.55 8.40 7.37 3h6sD1 ALA 213 HA -0.12 0.22 0.63 -0.75 4.34 4.32 3h6sD1 ALA 213 HB3 -0.00 0.01 -0.25 -0.04 1.41 1.12 3h6sD1 THR 214 H -0.04 0.76 -0.17 -0.55 8.28 8.28 3h6sD1 THR 214 HA 0.00 -0.17 1.23 -0.75 4.39 4.69 3h6sD1 THR 214 HB 0.01 -0.05 0.18 -0.04 4.32 4.41 3h6sD1 THR 214 HG23 -0.00 0.19 0.16 -0.04 1.22 1.53 3h6sD1 ALA 215 H -0.02 0.18 -0.22 -0.55 8.40 7.79 3h6sD1 ALA 215 HA 0.01 0.23 0.67 -0.75 4.34 4.50 3h6sD1 ALA 215 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 3h6sD1 ALA 216 H 0.01 0.20 -0.08 -0.55 8.40 7.98 3h6sD1 ALA 216 HA 0.02 0.27 0.91 -0.75 4.34 4.78 3h6sD1 ALA 216 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3h6sD1 SER 217 H 0.13 0.65 0.37 -0.55 8.46 9.07 3h6sD1 SER 217 HA 0.09 0.18 0.81 -0.75 4.49 4.82 3h6sD1 SER 217 HB2 0.20 0.07 -0.01 -0.04 3.95 4.17 3h6sD1 SER 217 HB3 0.08 -0.00 -0.25 -0.04 3.93 3.72 3h6sD1 TYR 218 H -0.19 0.57 0.30 -0.55 8.29 8.42 3h6sD1 TYR 218 HA -0.23 0.09 0.68 -0.75 4.56 4.35 3h6sD1 TYR 218 HB2 -0.15 0.19 0.08 -0.04 3.06 3.14 3h6sD1 TYR 218 HB3 -0.05 0.02 0.02 -0.04 2.98 2.92 3h6sD1 TYR 218 HD2 -0.04 0.07 -0.26 -0.04 7.15 6.88 3h6sD1 TYR 218 HE2 -0.00 -0.02 -0.15 -0.04 6.85 6.63 3h6sD1 PRO 219 HA -0.31 0.16 0.85 -0.51 4.44 4.62 3h6sD1 PRO 219 HB2 -0.20 0.09 0.03 -0.04 2.28 2.15 3h6sD1 PRO 219 HB3 -0.90 -0.07 0.08 -0.04 2.02 1.09 3h6sD1 PRO 219 HG2 -0.18 0.09 -0.05 -0.04 2.03 1.84 3h6sD1 PRO 219 HG3 -0.29 -0.04 -0.11 -0.04 2.03 1.55 3h6sD1 PRO 219 HD2 -0.17 0.22 0.11 -0.04 3.68 3.80 3h6sD1 PRO 219 HD3 -0.65 0.05 0.11 -0.04 3.65 3.11 3h6sD1 ASN 220 H -0.06 0.59 0.14 -0.55 8.53 8.65 3h6sD1 ASN 220 HA 0.00 0.18 0.73 -0.75 4.76 4.92 3h6sD1 ASN 220 HB2 -0.06 -0.10 -0.15 -0.04 2.88 2.53 3h6sD1 ASN 220 HB3 -0.03 0.03 -0.08 -0.04 2.79 2.66 3h6sD1 ASN 220 HD21 -0.17 0.06 -0.33 -0.04 7.03 6.55 3h6sD1 ASN 220 HD22 -0.12 0.02 -0.22 -0.04 7.74 7.37 3h6sD1 VAL 221 H -0.01 0.23 -0.03 -0.55 8.24 7.88 3h6sD1 VAL 221 HA -0.02 0.25 1.04 -0.75 4.13 4.65 3h6sD1 VAL 221 HB -0.02 0.03 0.03 -0.04 2.12 2.12 3h6sD1 VAL 221 HG13 -0.02 0.07 -0.09 -0.04 0.97 0.89 3h6sD1 VAL 221 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.93