============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 32 0.840 27.394 -19.239 21.618 -99.200 -91.000 TRP 35 1.040 29.289 -17.072 8.089 -99.200 -91.000 TRP6 35 1.020 27.597 -17.132 6.437 -99.200 -91.000 TYR 36 0.840 32.020 -24.726 9.233 -99.200 -91.000 TYR 49 0.840 37.110 -18.065 16.133 -99.200 -91.000 PHE 62 1.000 36.973 -15.322 2.365 -99.200 -91.000 PHE 71 1.000 23.919 -14.755 13.195 -99.200 -91.000 PHE 83 1.000 34.471 -16.602 -8.557 -99.200 -91.000 TYR 86 0.840 32.231 -18.988 0.290 -99.200 -91.000 TYR 87 0.840 27.604 -26.218 2.663 -99.200 -91.000 TYR 92 0.840 21.500 -21.148 22.140 -99.200 -91.000 PHE 97 1.000 27.075 -28.114 9.388 -99.200 -91.000 PHE 115 1.000 27.273 -29.827 -31.114 -99.200 -91.000 PHE 117 1.000 26.334 -36.782 -30.335 -99.200 -91.000 PHE 138 1.000 24.733 -24.598 -20.951 -99.200 -91.000 TYR 139 0.840 27.687 -17.478 -16.993 -99.200 -91.000 TRP 147 1.040 15.530 -35.710 -24.199 -99.200 -91.000 TRP6 147 1.020 16.801 -36.142 -26.140 -99.200 -91.000 TYR 172 0.840 28.012 -23.460 -15.523 -99.200 -91.000 TYR 185 0.840 15.241 -45.658 -31.576 -99.200 -91.000 HIS 188 0.900 6.306 -43.273 -30.220 -99.200 -91.000 TYR 191 0.840 12.913 -41.232 -31.527 -99.200 -91.000 HIS 197 0.900 21.735 -20.275 -22.275 -99.200 -91.000 PHE 208 1.000 17.282 -39.379 -33.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi5L1 ASP 1 HA 0.01 -0.08 0.13 -0.75 4.63 3.93 3hi5L1 ASP 1 HB2 0.02 -0.04 -0.04 -0.04 2.71 2.60 3hi5L1 ASP 1 HB3 0.01 0.11 -0.04 -0.04 2.70 2.74 3hi5L1 ILE 2 H 0.02 0.12 0.05 -0.55 8.25 7.89 3hi5L1 ILE 2 HA 0.03 0.06 0.69 -0.75 4.18 4.21 3hi5L1 ILE 2 HB 0.03 0.02 0.09 -0.04 1.89 1.98 3hi5L1 ILE 2 HG12 0.05 0.03 -0.04 -0.04 1.49 1.48 3hi5L1 ILE 2 HG13 0.07 -0.00 -0.01 -0.04 1.21 1.23 3hi5L1 ILE 2 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.81 3hi5L1 ILE 2 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.88 3hi5L1 GLN 3 H 0.02 0.11 0.17 -0.55 8.47 8.22 3hi5L1 GLN 3 HA 0.03 0.17 0.68 -0.75 4.36 4.49 3hi5L1 GLN 3 HB2 0.02 0.07 0.06 -0.04 2.15 2.26 3hi5L1 GLN 3 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 3hi5L1 GLN 3 HG2 0.04 0.04 0.05 -0.04 2.40 2.49 3hi5L1 GLN 3 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 3hi5L1 GLN 3 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 3hi5L1 GLN 3 HE22 0.04 0.11 -0.04 -0.04 7.69 7.76 3hi5L1 MET 4 H 0.03 0.27 0.15 -0.55 8.47 8.38 3hi5L1 MET 4 HA 0.02 0.37 1.02 -0.75 4.52 5.18 3hi5L1 MET 4 HB2 0.02 0.12 -0.45 -0.04 2.15 1.80 3hi5L1 MET 4 HB3 -0.03 -0.08 -0.15 -0.04 2.03 1.74 3hi5L1 MET 4 HG2 -0.02 0.08 -0.34 -0.04 2.63 2.31 3hi5L1 MET 4 HG3 -0.09 -0.01 -0.25 -0.04 2.56 2.18 3hi5L1 MET 4 HE3 -0.16 -0.02 -0.27 -0.04 2.10 1.61 3hi5L1 THR 5 H 0.05 0.59 0.31 -0.55 8.28 8.68 3hi5L1 THR 5 HA 0.06 0.10 1.01 -0.75 4.39 4.80 3hi5L1 THR 5 HB 0.06 -0.04 0.11 -0.04 4.32 4.40 3hi5L1 THR 5 HG23 0.05 0.04 -0.03 -0.04 1.22 1.24 3hi5L1 GLN 6 H 0.08 0.06 0.21 -0.55 8.47 8.28 3hi5L1 GLN 6 HA 0.14 0.27 1.06 -0.75 4.36 5.08 3hi5L1 GLN 6 HB2 0.12 0.05 -0.05 -0.04 2.15 2.23 3hi5L1 GLN 6 HB3 0.20 0.17 0.09 -0.04 2.02 2.44 3hi5L1 GLN 6 HG2 0.08 0.07 0.01 -0.04 2.40 2.52 3hi5L1 GLN 6 HG3 0.08 -0.21 -0.00 -0.04 2.39 2.22 3hi5L1 GLN 6 HE21 0.29 0.50 -0.06 -0.04 6.97 7.67 3hi5L1 GLN 6 HE22 0.42 0.10 -0.11 -0.04 7.69 8.06 3hi5L1 SER 7 H 0.14 0.51 0.27 -0.55 8.46 8.84 3hi5L1 SER 7 HA 0.07 -0.01 0.41 -0.75 4.49 4.21 3hi5L1 SER 7 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 3hi5L1 SER 7 HB3 0.06 0.07 0.03 -0.04 3.93 4.04 3hi5L1 PRO 8 HA 0.05 0.06 0.41 -0.51 4.44 4.45 3hi5L1 PRO 8 HB2 0.04 0.03 0.18 -0.04 2.28 2.50 3hi5L1 PRO 8 HB3 0.04 0.02 0.18 -0.04 2.02 2.22 3hi5L1 PRO 8 HG2 0.05 0.00 -0.22 -0.04 2.03 1.82 3hi5L1 PRO 8 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 3hi5L1 PRO 8 HD2 0.05 0.09 0.42 -0.04 3.68 4.20 3hi5L1 PRO 8 HD3 0.04 0.13 0.16 -0.04 3.65 3.93 3hi5L1 SER 9 H 0.04 0.11 0.19 -0.55 8.46 8.26 3hi5L1 SER 9 HA 0.05 0.32 0.74 -0.75 4.49 4.85 3hi5L1 SER 9 HB2 0.03 -0.06 0.16 -0.04 3.95 4.05 3hi5L1 SER 9 HB3 0.04 0.00 0.05 -0.04 3.93 3.98 3hi5L1 SER 10 H 0.05 0.15 0.04 -0.55 8.46 8.15 3hi5L1 SER 10 HA 0.07 0.23 0.45 -0.75 4.49 4.49 3hi5L1 SER 10 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 3hi5L1 SER 10 HB3 0.05 0.05 0.12 -0.04 3.93 4.12 3hi5L1 LEU 11 H 0.10 0.76 0.38 -0.55 8.37 9.07 3hi5L1 LEU 11 HA 0.07 0.09 0.65 -0.75 4.35 4.40 3hi5L1 LEU 11 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 3hi5L1 LEU 11 HB3 0.06 0.05 -0.16 -0.04 1.64 1.55 3hi5L1 LEU 11 HG 0.09 0.01 -0.06 -0.04 1.64 1.63 3hi5L1 LEU 11 HD13 0.08 -0.01 -0.40 -0.04 0.93 0.57 3hi5L1 LEU 11 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 3hi5L1 SER 12 H 0.09 0.21 0.17 -0.55 8.46 8.38 3hi5L1 SER 12 HA 0.17 0.26 0.85 -0.75 4.49 5.02 3hi5L1 SER 12 HB2 0.12 0.00 0.09 -0.04 3.95 4.12 3hi5L1 SER 12 HB3 0.21 0.03 -0.07 -0.04 3.93 4.06 3hi5L1 ALA 13 H 0.23 0.68 0.35 -0.55 8.40 9.11 3hi5L1 ALA 13 HA 0.10 0.14 0.71 -0.75 4.34 4.53 3hi5L1 ALA 13 HB3 0.12 0.02 -0.12 -0.04 1.41 1.39 3hi5L1 SER 14 H 0.09 0.17 0.14 -0.55 8.46 8.32 3hi5L1 SER 14 HA 0.13 0.18 0.91 -0.75 4.49 4.96 3hi5L1 SER 14 HB2 0.04 0.03 -0.04 -0.04 3.95 3.94 3hi5L1 SER 14 HB3 0.04 0.07 0.08 -0.04 3.93 4.07 3hi5L1 VAL 15 H 0.14 0.15 0.11 -0.55 8.24 8.09 3hi5L1 VAL 15 HA 0.09 0.05 0.27 -0.75 4.13 3.79 3hi5L1 VAL 15 HB 0.07 0.01 0.13 -0.04 2.12 2.29 3hi5L1 VAL 15 HG13 0.04 0.00 -0.01 -0.04 0.97 0.96 3hi5L1 VAL 15 HG23 0.24 -0.01 -0.06 -0.04 0.95 1.08 3hi5L1 GLY 16 H -0.03 0.75 0.26 -0.55 8.43 8.87 3hi5L1 GLY 16 HA2 -0.03 -0.00 0.30 -0.51 4.01 3.77 3hi5L1 GLY 16 HA3 -0.01 0.14 0.78 -0.51 4.01 4.40 3hi5L1 ASP 17 H -0.01 0.54 0.02 -0.55 8.40 8.40 3hi5L1 ASP 17 HA -0.03 0.08 0.42 -0.75 4.63 4.36 3hi5L1 ASP 17 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 3hi5L1 ASP 17 HB3 -0.02 0.05 -0.15 -0.04 2.70 2.54 3hi5L1 ARG 18 H -0.05 0.13 0.19 -0.55 8.46 8.17 3hi5L1 ARG 18 HA -0.11 0.34 0.80 -0.75 4.34 4.61 3hi5L1 ARG 18 HB2 -0.06 0.02 0.21 -0.04 1.90 2.03 3hi5L1 ARG 18 HB3 -0.06 -0.10 0.19 -0.04 1.80 1.79 3hi5L1 ARG 18 HG2 -0.09 0.02 -0.07 -0.04 1.67 1.48 3hi5L1 ARG 18 HG3 -0.10 0.07 0.22 -0.04 1.67 1.83 3hi5L1 ARG 18 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 3hi5L1 ARG 18 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.13 3hi5L1 VAL 19 H -0.15 0.34 0.16 -0.55 8.24 8.04 3hi5L1 VAL 19 HA -0.07 0.18 0.83 -0.75 4.13 4.31 3hi5L1 VAL 19 HB -0.08 -0.01 -0.02 -0.04 2.12 1.97 3hi5L1 VAL 19 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.66 3hi5L1 VAL 19 HG23 -0.20 0.00 -0.09 -0.04 0.95 0.61 3hi5L1 THR 20 H -0.07 0.19 0.08 -0.55 8.28 7.93 3hi5L1 THR 20 HA -0.17 0.27 0.87 -0.75 4.39 4.61 3hi5L1 THR 20 HB -0.09 -0.00 -0.31 -0.04 4.32 3.88 3hi5L1 THR 20 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.11 3hi5L1 ILE 21 H -0.22 0.34 0.22 -0.55 8.25 8.05 3hi5L1 ILE 21 HA 0.01 0.23 0.99 -0.75 4.18 4.66 3hi5L1 ILE 21 HB -0.20 -0.11 0.06 -0.04 1.89 1.60 3hi5L1 ILE 21 HG12 0.05 0.04 -0.08 -0.04 1.49 1.46 3hi5L1 ILE 21 HG13 -0.04 -0.02 -0.15 -0.04 1.21 0.96 3hi5L1 ILE 21 HG23 0.27 0.06 -0.06 -0.04 0.93 1.16 3hi5L1 ILE 21 HD13 -0.32 -0.01 -0.11 -0.04 0.88 0.40 3hi5L1 THR 22 H 0.12 0.57 0.39 -0.55 8.28 8.81 3hi5L1 THR 22 HA 0.23 0.28 1.21 -0.75 4.39 5.36 3hi5L1 THR 22 HB 0.14 0.00 0.14 -0.04 4.32 4.56 3hi5L1 THR 22 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 3hi5L1 CYS 23 H 0.33 0.68 0.38 -0.55 8.50 9.34 3hi5L1 CYS 23 HA 0.17 0.18 0.82 -0.75 4.58 4.99 3hi5L1 CYS 23 HB2 0.06 0.01 -0.18 -0.04 2.97 2.81 3hi5L1 CYS 23 HB3 0.31 -0.00 -0.08 -0.04 2.97 3.15 3hi5L1 ARG 24 H 0.10 0.66 0.35 -0.55 8.46 9.01 3hi5L1 ARG 24 HA 0.16 0.33 1.12 -0.75 4.34 5.20 3hi5L1 ARG 24 HB2 0.08 0.02 0.15 -0.04 1.90 2.10 3hi5L1 ARG 24 HB3 0.07 0.06 -0.06 -0.04 1.80 1.83 3hi5L1 ARG 24 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 3hi5L1 ARG 24 HG3 0.07 -0.00 -0.03 -0.04 1.67 1.67 3hi5L1 ARG 24 HD2 0.10 -0.02 -0.23 -0.04 3.22 3.03 3hi5L1 ARG 24 HD3 0.07 0.00 -0.12 -0.04 3.22 3.13 3hi5L1 ALA 25 H 0.16 0.64 0.34 -0.55 8.40 9.00 3hi5L1 ALA 25 HA 0.05 0.15 0.91 -0.75 4.34 4.70 3hi5L1 ALA 25 HB3 0.11 -0.03 0.13 -0.04 1.41 1.59 3hi5L1 SER 26 H 0.03 0.30 0.21 -0.55 8.46 8.45 3hi5L1 SER 26 HA 0.03 0.06 0.40 -0.75 4.49 4.22 3hi5L1 SER 26 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 3hi5L1 SER 26 HB3 0.03 0.11 0.27 -0.04 3.93 4.30 3hi5L1 GLN 27 H 0.02 0.10 -0.15 -0.55 8.47 7.90 3hi5L1 GLN 27 HA -0.00 0.16 0.49 -0.75 4.36 4.25 3hi5L1 GLN 27 HB2 -0.02 -0.06 0.14 -0.04 2.15 2.17 3hi5L1 GLN 27 HB3 0.01 0.07 -0.09 -0.04 2.02 1.97 3hi5L1 GLN 27 HG2 0.01 -0.12 -0.12 -0.04 2.40 2.13 3hi5L1 GLN 27 HG3 -0.05 0.16 -0.32 -0.04 2.39 2.13 3hi5L1 GLN 27 HE21 0.09 0.00 -0.05 -0.04 6.97 6.97 3hi5L1 GLN 27 HE22 0.04 0.07 -0.05 -0.04 7.69 7.71 3hi5L1 SER 28 H -0.05 0.13 0.09 -0.55 8.46 8.08 3hi5L1 SER 28 HA -0.02 0.20 0.34 -0.75 4.49 4.25 3hi5L1 SER 28 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 3hi5L1 SER 28 HB3 -0.11 0.03 0.15 -0.04 3.93 3.96 3hi5L1 ILE 29 H 0.05 0.76 0.38 -0.55 8.25 8.90 3hi5L1 ILE 29 HA -0.45 0.16 0.81 -0.75 4.18 3.95 3hi5L1 ILE 29 HB 0.11 -0.08 0.20 -0.04 1.89 2.08 3hi5L1 ILE 29 HG12 0.19 0.20 0.08 -0.04 1.49 1.91 3hi5L1 ILE 29 HG13 0.24 -0.02 -0.33 -0.04 1.21 1.07 3hi5L1 ILE 29 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 3hi5L1 ILE 29 HD13 -0.21 0.04 -0.14 -0.04 0.88 0.53 3hi5L1 GLY 30 H 0.02 0.07 0.07 -0.55 8.43 8.05 3hi5L1 GLY 30 HA2 0.09 0.04 0.35 -0.51 4.01 3.98 3hi5L1 GLY 30 HA3 0.18 0.07 0.40 -0.51 4.01 4.15 3hi5L1 SER 31 H 0.04 0.17 0.20 -0.55 8.46 8.32 3hi5L1 SER 31 HA 0.18 0.25 0.73 -0.75 4.49 4.90 3hi5L1 SER 31 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.92 3hi5L1 SER 31 HB3 -0.21 -0.00 0.08 -0.04 3.93 3.75 3hi5L1 TYR 32 H 0.24 0.57 -0.11 -0.55 8.29 8.43 3hi5L1 TYR 32 HA 0.02 0.08 0.52 -0.75 4.56 4.43 3hi5L1 TYR 32 HB2 0.12 0.14 0.22 -0.04 3.06 3.49 3hi5L1 TYR 32 HB3 0.05 -0.14 -0.25 -0.04 2.98 2.60 3hi5L1 TYR 32 HD2 0.10 0.09 -0.02 -0.04 7.15 7.28 3hi5L1 TYR 32 HE2 0.09 -0.01 -0.00 -0.04 6.85 6.89 3hi5L1 LEU 33 H -0.09 0.40 0.00 -0.55 8.37 8.14 3hi5L1 LEU 33 HA -0.27 0.27 0.81 -0.75 4.35 4.40 3hi5L1 LEU 33 HB2 -0.97 0.02 -0.41 -0.04 1.64 0.24 3hi5L1 LEU 33 HB3 -0.55 0.01 -0.18 -0.04 1.64 0.88 3hi5L1 LEU 33 HG -0.66 0.07 -0.21 -0.04 1.64 0.80 3hi5L1 LEU 33 HD13 -0.69 -0.01 -0.27 -0.04 0.93 -0.08 3hi5L1 LEU 33 HD23 -0.50 0.00 -0.28 -0.04 0.89 0.07 3hi5L1 ASN 34 H -0.27 0.61 0.28 -0.55 8.53 8.60 3hi5L1 ASN 34 HA -0.08 0.21 0.87 -0.75 4.76 5.01 3hi5L1 ASN 34 HB2 -0.17 -0.02 -0.04 -0.04 2.88 2.61 3hi5L1 ASN 34 HB3 -0.26 0.14 0.16 -0.04 2.79 2.79 3hi5L1 ASN 34 HD21 0.02 -0.02 -0.13 -0.04 7.03 6.86 3hi5L1 ASN 34 HD22 0.02 0.04 -0.13 -0.04 7.74 7.64 3hi5L1 TRP 35 H 0.03 0.43 0.32 -0.55 7.97 8.20 3hi5L1 TRP 35 HA 0.04 0.33 1.04 -0.75 4.62 5.28 3hi5L1 TRP 35 HB2 -0.03 -0.15 0.10 -0.04 3.23 3.11 3hi5L1 TRP 35 HB3 0.09 0.08 -0.01 -0.04 3.23 3.34 3hi5L1 TRP 35 HD1 -0.04 -0.00 -0.27 -0.04 7.22 6.86 3hi5L1 TRP 35 HE1 0.02 0.07 -0.26 -0.04 10.20 9.99 3hi5L1 TRP 35 HE3 0.17 0.06 -0.26 -0.04 7.59 7.51 3hi5L1 TRP 35 HZ2 0.11 0.01 -0.43 -0.04 7.44 7.09 3hi5L1 TRP 35 HZ3 0.10 0.03 -0.27 -0.04 7.13 6.96 3hi5L1 TRP 35 HH2 0.08 0.07 -0.56 -0.04 7.19 6.73 3hi5L1 TYR 36 H 0.47 0.76 0.37 -0.55 8.29 9.34 3hi5L1 TYR 36 HA 0.18 0.21 0.97 -0.75 4.56 5.16 3hi5L1 TYR 36 HB2 0.27 -0.04 -0.03 -0.04 3.06 3.22 3hi5L1 TYR 36 HB3 0.15 -0.01 -0.08 -0.04 2.98 2.99 3hi5L1 TYR 36 HD2 0.14 0.04 -0.38 -0.04 7.15 6.90 3hi5L1 TYR 36 HE2 -0.01 -0.00 -0.20 -0.04 6.85 6.59 3hi5L1 GLN 37 H 0.17 0.64 0.33 -0.55 8.47 9.06 3hi5L1 GLN 37 HA -0.14 0.34 1.01 -0.75 4.36 4.82 3hi5L1 GLN 37 HB2 -0.62 0.06 0.02 -0.04 2.15 1.57 3hi5L1 GLN 37 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.88 3hi5L1 GLN 37 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 3hi5L1 GLN 37 HG3 -0.05 -0.02 -0.32 -0.04 2.39 1.96 3hi5L1 GLN 37 HE21 0.04 0.05 -0.08 -0.04 6.97 6.94 3hi5L1 GLN 37 HE22 -0.01 -0.04 -0.07 -0.04 7.69 7.53 3hi5L1 GLN 38 H -0.06 0.79 0.30 -0.55 8.47 8.95 3hi5L1 GLN 38 HA 0.04 0.20 0.86 -0.75 4.36 4.71 3hi5L1 GLN 38 HB2 0.18 -0.08 -0.15 -0.04 2.15 2.06 3hi5L1 GLN 38 HB3 0.23 -0.06 0.03 -0.04 2.02 2.18 3hi5L1 GLN 38 HG2 0.06 0.06 -0.22 -0.04 2.40 2.26 3hi5L1 GLN 38 HG3 0.03 0.15 -0.24 -0.04 2.39 2.29 3hi5L1 GLN 38 HE21 -0.07 -0.10 -0.02 -0.04 6.97 6.74 3hi5L1 GLN 38 HE22 -0.02 0.39 0.13 -0.04 7.69 8.15 3hi5L1 LYS 39 H 0.02 0.23 0.07 -0.55 8.42 8.18 3hi5L1 LYS 39 HA 0.02 0.11 0.88 -0.75 4.32 4.58 3hi5L1 LYS 39 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 3hi5L1 LYS 39 HB3 0.03 0.00 0.11 -0.04 1.79 1.89 3hi5L1 LYS 39 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 3hi5L1 LYS 39 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.26 3hi5L1 LYS 39 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 3hi5L1 LYS 39 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 3hi5L1 LYS 39 HE2 0.07 0.17 -0.07 -0.04 2.99 3.12 3hi5L1 LYS 39 HE3 0.04 -0.08 -0.05 -0.04 2.99 2.85 3hi5L1 THR 40 H 0.03 0.13 0.15 -0.55 8.28 8.04 3hi5L1 THR 40 HA 0.03 0.02 0.30 -0.75 4.39 3.99 3hi5L1 THR 40 HB 0.03 0.01 0.16 -0.04 4.32 4.48 3hi5L1 THR 40 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 3hi5L1 GLY 41 H 0.02 0.13 0.20 -0.55 8.43 8.23 3hi5L1 GLY 41 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 3hi5L1 GLY 41 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 3hi5L1 LYS 42 H 0.01 0.48 -0.23 -0.55 8.42 8.12 3hi5L1 LYS 42 HA 0.00 0.12 0.88 -0.75 4.32 4.57 3hi5L1 LYS 42 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 3hi5L1 LYS 42 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 3hi5L1 LYS 42 HG2 0.02 0.09 -0.34 -0.04 1.46 1.19 3hi5L1 LYS 42 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 3hi5L1 LYS 42 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3hi5L1 LYS 42 HD3 0.01 0.08 -0.64 -0.04 1.68 1.09 3hi5L1 LYS 42 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3hi5L1 LYS 42 HE3 0.01 0.00 -0.07 -0.04 2.99 2.90 3hi5L1 ALA 43 H -0.00 0.07 0.12 -0.55 8.40 8.04 3hi5L1 ALA 43 HA -0.04 0.08 0.56 -0.75 4.34 4.19 3hi5L1 ALA 43 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 3hi5L1 PRO 44 HA 0.06 0.19 0.55 -0.51 4.44 4.73 3hi5L1 PRO 44 HB2 -0.09 -0.02 -0.11 -0.04 2.28 2.02 3hi5L1 PRO 44 HB3 0.01 -0.02 -0.07 -0.04 2.02 1.90 3hi5L1 PRO 44 HG2 -0.28 0.02 0.01 -0.04 2.03 1.74 3hi5L1 PRO 44 HG3 -0.19 0.05 -0.00 -0.04 2.03 1.85 3hi5L1 PRO 44 HD2 -0.10 0.06 0.18 -0.04 3.68 3.78 3hi5L1 PRO 44 HD3 -0.10 0.14 0.18 -0.04 3.65 3.84 3hi5L1 LYS 45 H 0.14 0.53 0.31 -0.55 8.42 8.85 3hi5L1 LYS 45 HA 0.10 0.11 0.85 -0.75 4.32 4.63 3hi5L1 LYS 45 HB2 0.04 0.06 -0.01 -0.04 1.87 1.92 3hi5L1 LYS 45 HB3 0.05 0.01 0.18 -0.04 1.79 1.98 3hi5L1 LYS 45 HG2 0.03 0.14 -0.27 -0.04 1.46 1.31 3hi5L1 LYS 45 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 3hi5L1 LYS 45 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 3hi5L1 LYS 45 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 3hi5L1 LYS 45 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.86 3hi5L1 LYS 45 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 3hi5L1 ALA 46 H 0.15 0.14 0.10 -0.55 8.40 8.24 3hi5L1 ALA 46 HA -0.05 0.09 0.53 -0.75 4.34 4.16 3hi5L1 ALA 46 HB3 0.08 0.00 0.04 -0.04 1.41 1.49 3hi5L1 LEU 47 H -0.10 0.72 0.43 -0.55 8.37 8.87 3hi5L1 LEU 47 HA -0.08 0.14 0.90 -0.75 4.35 4.57 3hi5L1 LEU 47 HB2 0.08 -0.02 -0.03 -0.04 1.64 1.63 3hi5L1 LEU 47 HB3 -0.13 -0.02 -0.11 -0.04 1.64 1.35 3hi5L1 LEU 47 HG 0.02 0.03 -0.19 -0.04 1.64 1.47 3hi5L1 LEU 47 HD13 0.17 -0.00 -0.23 -0.04 0.93 0.83 3hi5L1 LEU 47 HD23 -0.42 0.01 -0.10 -0.04 0.89 0.35 3hi5L1 ILE 48 H 0.07 0.21 0.29 -0.55 8.25 8.27 3hi5L1 ILE 48 HA 0.01 0.34 0.86 -0.75 4.18 4.64 3hi5L1 ILE 48 HB 0.34 -0.13 -0.04 -0.04 1.89 2.02 3hi5L1 ILE 48 HG12 0.03 -0.13 -0.33 -0.04 1.49 1.01 3hi5L1 ILE 48 HG13 -0.06 0.03 -0.22 -0.04 1.21 0.92 3hi5L1 ILE 48 HG23 0.03 0.07 -0.50 -0.04 0.93 0.49 3hi5L1 ILE 48 HD13 -0.00 0.03 -0.34 -0.04 0.88 0.52 3hi5L1 TYR 49 H -0.17 0.81 0.25 -0.55 8.29 8.63 3hi5L1 TYR 49 HA -0.04 0.10 0.70 -0.75 4.56 4.57 3hi5L1 TYR 49 HB2 -0.02 -0.03 0.09 -0.04 3.06 3.06 3hi5L1 TYR 49 HB3 -0.03 0.00 -0.04 -0.04 2.98 2.87 3hi5L1 TYR 49 HD2 -0.01 -0.03 -0.18 -0.04 7.15 6.88 3hi5L1 TYR 49 HE2 -0.00 0.04 -0.17 -0.04 6.85 6.68 3hi5L1 ALA 50 H 0.09 0.12 0.10 -0.55 8.40 8.16 3hi5L1 ALA 50 HA -0.06 0.18 0.47 -0.75 4.34 4.18 3hi5L1 ALA 50 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3hi5L1 ALA 51 H -0.00 0.52 -0.10 -0.55 8.40 8.27 3hi5L1 ALA 51 HA 0.14 -0.00 0.21 -0.75 4.34 3.93 3hi5L1 ALA 51 HB3 0.18 0.03 -0.00 -0.04 1.41 1.58 3hi5L1 SER 52 H -0.06 0.39 -0.43 -0.55 8.46 7.82 3hi5L1 SER 52 HA -0.01 0.10 0.84 -0.75 4.49 4.66 3hi5L1 SER 52 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.89 3hi5L1 SER 52 HB3 -0.03 0.02 0.19 -0.04 3.93 4.07 3hi5L1 SER 53 H -0.26 0.49 0.06 -0.55 8.46 8.21 3hi5L1 SER 53 HA -0.22 0.14 0.77 -0.75 4.49 4.43 3hi5L1 SER 53 HB2 -1.55 -0.01 0.13 -0.04 3.95 2.48 3hi5L1 SER 53 HB3 -0.70 0.03 0.01 -0.04 3.93 3.22 3hi5L1 LEU 54 H -0.09 0.19 0.19 -0.55 8.37 8.11 3hi5L1 LEU 54 HA -0.02 0.08 0.56 -0.75 4.35 4.21 3hi5L1 LEU 54 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.69 3hi5L1 LEU 54 HB3 0.02 0.13 -0.05 -0.04 1.64 1.70 3hi5L1 LEU 54 HG 0.03 -0.09 -0.10 -0.04 1.64 1.43 3hi5L1 LEU 54 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3hi5L1 LEU 54 HD23 0.07 0.08 -0.08 -0.04 0.89 0.92 3hi5L1 GLN 55 H 0.05 0.73 0.34 -0.55 8.47 9.03 3hi5L1 GLN 55 HA 0.24 0.01 0.29 -0.75 4.36 4.15 3hi5L1 GLN 55 HB2 0.11 0.00 -0.26 -0.04 2.15 1.96 3hi5L1 GLN 55 HB3 0.04 0.06 -0.00 -0.04 2.02 2.08 3hi5L1 GLN 55 HG2 0.04 0.02 -0.09 -0.04 2.40 2.33 3hi5L1 GLN 55 HG3 0.04 -0.11 0.05 -0.04 2.39 2.33 3hi5L1 GLN 55 HE21 -0.05 -0.02 -0.12 -0.04 6.97 6.74 3hi5L1 GLN 55 HE22 0.07 -0.03 -0.23 -0.04 7.69 7.46 3hi5L1 SER 56 H 0.07 0.07 0.11 -0.55 8.46 8.16 3hi5L1 SER 56 HA 0.04 0.03 0.41 -0.75 4.49 4.22 3hi5L1 SER 56 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 3hi5L1 SER 56 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 3hi5L1 GLY 57 H 0.02 0.05 -0.07 -0.55 8.43 7.88 3hi5L1 GLY 57 HA2 0.02 0.22 0.79 -0.51 4.01 4.53 3hi5L1 GLY 57 HA3 0.02 -0.07 0.31 -0.51 4.01 3.76 3hi5L1 VAL 58 H 0.01 0.53 -0.05 -0.55 8.24 8.19 3hi5L1 VAL 58 HA -0.04 0.03 0.53 -0.75 4.13 3.90 3hi5L1 VAL 58 HB -0.02 0.06 0.12 -0.04 2.12 2.24 3hi5L1 VAL 58 HG13 -0.25 0.02 -0.09 -0.04 0.97 0.60 3hi5L1 VAL 58 HG23 -0.08 -0.02 0.10 -0.04 0.95 0.91 3hi5L1 PRO 59 HA 0.08 0.04 0.40 -0.51 4.44 4.46 3hi5L1 PRO 59 HB2 0.34 -0.07 0.05 -0.04 2.28 2.55 3hi5L1 PRO 59 HB3 0.11 -0.00 0.11 -0.04 2.02 2.20 3hi5L1 PRO 59 HG2 0.24 -0.01 0.07 -0.04 2.03 2.29 3hi5L1 PRO 59 HG3 0.10 0.07 0.11 -0.04 2.03 2.28 3hi5L1 PRO 59 HD2 0.04 0.05 0.22 -0.04 3.68 3.94 3hi5L1 PRO 59 HD3 0.05 0.32 0.31 -0.04 3.65 4.29 3hi5L1 SER 60 H 0.05 0.11 0.17 -0.55 8.46 8.24 3hi5L1 SER 60 HA 0.04 0.20 0.39 -0.75 4.49 4.37 3hi5L1 SER 60 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 3hi5L1 SER 60 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 3hi5L1 ARG 61 H 0.01 -0.04 -0.39 -0.55 8.46 7.49 3hi5L1 ARG 61 HA -0.10 0.09 0.50 -0.75 4.34 4.07 3hi5L1 ARG 61 HB2 -0.25 -0.26 0.07 -0.04 1.90 1.42 3hi5L1 ARG 61 HB3 -0.12 0.03 0.06 -0.04 1.80 1.73 3hi5L1 ARG 61 HG2 -0.07 -0.06 -0.06 -0.04 1.67 1.44 3hi5L1 ARG 61 HG3 -0.69 0.05 -0.19 -0.04 1.67 0.81 3hi5L1 ARG 61 HD2 -0.30 0.01 -0.14 -0.04 3.22 2.75 3hi5L1 ARG 61 HD3 -0.12 0.05 -0.01 -0.04 3.22 3.10 3hi5L1 PHE 62 H 0.17 0.38 -0.22 -0.55 8.34 8.11 3hi5L1 PHE 62 HA -0.13 0.18 0.71 -0.75 4.62 4.62 3hi5L1 PHE 62 HB2 -0.04 0.17 -0.01 -0.04 3.15 3.23 3hi5L1 PHE 62 HB3 -0.09 -0.07 -0.09 -0.04 3.06 2.77 3hi5L1 PHE 62 HD2 -0.09 0.07 -0.07 -0.04 7.28 7.16 3hi5L1 PHE 62 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.23 3hi5L1 PHE 62 HZ 0.08 -0.00 -0.07 -0.04 7.32 7.28 3hi5L1 SER 63 H -0.05 0.13 0.19 -0.55 8.46 8.18 3hi5L1 SER 63 HA -0.03 0.08 0.74 -0.75 4.49 4.53 3hi5L1 SER 63 HB2 -0.05 0.13 -0.17 -0.04 3.95 3.81 3hi5L1 SER 63 HB3 -0.10 0.06 -0.04 -0.04 3.93 3.81 3hi5L1 GLY 64 H -0.04 0.20 0.21 -0.55 8.43 8.25 3hi5L1 GLY 64 HA2 -0.14 0.27 1.16 -0.51 4.01 4.79 3hi5L1 GLY 64 HA3 -0.01 0.16 0.45 -0.51 4.01 4.09 3hi5L1 SER 65 H 0.09 0.47 0.38 -0.55 8.46 8.86 3hi5L1 SER 65 HA 0.07 0.10 0.40 -0.75 4.49 4.31 3hi5L1 SER 65 HB2 0.01 -0.11 0.14 -0.04 3.95 3.95 3hi5L1 SER 65 HB3 -0.00 0.13 -0.11 -0.04 3.93 3.90 3hi5L1 GLY 66 H 0.03 0.09 0.10 -0.55 8.43 8.10 3hi5L1 GLY 66 HA2 -0.14 -0.01 0.45 -0.51 4.01 3.80 3hi5L1 GLY 66 HA3 -0.18 0.23 0.96 -0.51 4.01 4.51 3hi5L1 SER 67 H -0.31 0.27 0.18 -0.55 8.46 8.06 3hi5L1 SER 67 HA 0.10 0.33 0.40 -0.75 4.49 4.57 3hi5L1 SER 67 HB2 -0.04 -0.04 -0.01 -0.04 3.95 3.81 3hi5L1 SER 67 HB3 0.01 -0.08 -0.10 -0.04 3.93 3.72 3hi5L1 GLY 68 H 0.13 0.64 0.15 -0.55 8.43 8.81 3hi5L1 GLY 68 HA2 0.01 -0.16 0.46 -0.51 4.01 3.81 3hi5L1 GLY 68 HA3 -0.08 0.20 0.91 -0.51 4.01 4.54 3hi5L1 THR 69 H -0.19 0.15 0.05 -0.55 8.28 7.74 3hi5L1 THR 69 HA 0.15 0.22 1.00 -0.75 4.39 5.01 3hi5L1 THR 69 HB 0.03 0.13 0.01 -0.04 4.32 4.45 3hi5L1 THR 69 HG23 0.00 0.01 -0.39 -0.04 1.22 0.80 3hi5L1 ASP 70 H -0.28 0.04 0.12 -0.55 8.40 7.73 3hi5L1 ASP 70 HA 0.05 0.33 1.06 -0.75 4.63 5.32 3hi5L1 ASP 70 HB2 -0.11 -0.06 0.15 -0.04 2.71 2.66 3hi5L1 ASP 70 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 3hi5L1 PHE 71 H 0.31 0.73 0.42 -0.55 8.34 9.24 3hi5L1 PHE 71 HA 0.12 0.19 1.00 -0.75 4.62 5.18 3hi5L1 PHE 71 HB2 0.28 -0.08 -0.06 -0.04 3.15 3.24 3hi5L1 PHE 71 HB3 0.33 0.14 0.00 -0.04 3.06 3.49 3hi5L1 PHE 71 HD2 0.08 0.19 -0.35 -0.04 7.28 7.17 3hi5L1 PHE 71 HE2 0.02 0.10 -0.41 -0.04 7.38 7.05 3hi5L1 PHE 71 HZ 0.02 0.00 -0.46 -0.04 7.32 6.84 3hi5L1 THR 72 H 0.23 0.55 0.30 -0.55 8.28 8.82 3hi5L1 THR 72 HA 0.15 0.22 1.07 -0.75 4.39 5.08 3hi5L1 THR 72 HB -0.04 0.14 -0.02 -0.04 4.32 4.36 3hi5L1 THR 72 HG23 0.04 -0.03 -0.23 -0.04 1.22 0.96 3hi5L1 LEU 73 H -0.56 0.50 0.26 -0.55 8.37 8.02 3hi5L1 LEU 73 HA -0.61 0.25 0.95 -0.75 4.35 4.19 3hi5L1 LEU 73 HB2 -2.50 -0.03 -0.01 -0.04 1.64 -0.94 3hi5L1 LEU 73 HB3 -1.39 -0.03 0.08 -0.04 1.64 0.26 3hi5L1 LEU 73 HG -0.49 0.01 -0.38 -0.04 1.64 0.75 3hi5L1 LEU 73 HD13 -0.26 -0.00 -0.11 -0.04 0.93 0.52 3hi5L1 LEU 73 HD23 -0.45 -0.01 -0.13 -0.04 0.89 0.25 3hi5L1 THR 74 H -0.28 0.55 0.31 -0.55 8.28 8.32 3hi5L1 THR 74 HA -0.23 0.22 1.03 -0.75 4.39 4.65 3hi5L1 THR 74 HB -0.14 0.02 0.05 -0.04 4.32 4.21 3hi5L1 THR 74 HG23 -0.13 0.01 -0.25 -0.04 1.22 0.80 3hi5L1 ILE 75 H -0.27 0.43 0.16 -0.55 8.25 8.02 3hi5L1 ILE 75 HA -0.48 0.31 0.75 -0.75 4.18 4.01 3hi5L1 ILE 75 HB -0.35 -0.06 0.08 -0.04 1.89 1.52 3hi5L1 ILE 75 HG12 -0.86 0.04 -0.19 -0.04 1.49 0.44 3hi5L1 ILE 75 HG13 -0.43 -0.03 -0.21 -0.04 1.21 0.51 3hi5L1 ILE 75 HG23 -0.61 -0.05 -0.26 -0.04 0.93 -0.03 3hi5L1 ILE 75 HD13 -0.39 -0.01 -0.10 -0.04 0.88 0.34 3hi5L1 SER 76 H -0.23 0.55 0.14 -0.55 8.46 8.38 3hi5L1 SER 76 HA -0.12 0.05 0.38 -0.75 4.49 4.04 3hi5L1 SER 76 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.85 3hi5L1 SER 76 HB3 -0.11 0.10 0.10 -0.04 3.93 3.98 3hi5L1 SER 77 H -0.19 0.01 -0.30 -0.55 8.46 7.44 3hi5L1 SER 77 HA -0.10 0.30 0.33 -0.75 4.49 4.26 3hi5L1 SER 77 HB2 -0.07 0.07 -0.24 -0.04 3.95 3.67 3hi5L1 SER 77 HB3 -0.08 -0.11 0.03 -0.04 3.93 3.72 3hi5L1 LEU 78 H -0.13 0.93 -0.01 -0.55 8.37 8.62 3hi5L1 LEU 78 HA -0.26 -0.04 0.26 -0.75 4.35 3.57 3hi5L1 LEU 78 HB2 -0.17 0.22 0.08 -0.04 1.64 1.72 3hi5L1 LEU 78 HB3 -0.12 -0.10 0.05 -0.04 1.64 1.42 3hi5L1 LEU 78 HG -0.70 0.08 -0.19 -0.04 1.64 0.78 3hi5L1 LEU 78 HD13 -0.34 -0.00 -0.11 -0.04 0.93 0.44 3hi5L1 LEU 78 HD23 -0.22 -0.00 -0.30 -0.04 0.89 0.33 3hi5L1 GLN 79 H -0.19 0.12 0.18 -0.55 8.47 8.04 3hi5L1 GLN 79 HA -0.02 0.20 0.86 -0.75 4.36 4.65 3hi5L1 GLN 79 HB2 -0.03 -0.00 0.09 -0.04 2.15 2.17 3hi5L1 GLN 79 HB3 0.01 -0.12 0.14 -0.04 2.02 2.01 3hi5L1 GLN 79 HG2 -0.02 0.08 0.01 -0.04 2.40 2.43 3hi5L1 GLN 79 HG3 -0.05 0.13 -0.06 -0.04 2.39 2.38 3hi5L1 GLN 79 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 3hi5L1 GLN 79 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 3hi5L1 LEU 80 H 0.07 0.20 0.16 -0.55 8.37 8.25 3hi5L1 LEU 80 HA 0.44 0.10 0.32 -0.75 4.35 4.47 3hi5L1 LEU 80 HB2 0.12 0.01 0.16 -0.04 1.64 1.88 3hi5L1 LEU 80 HB3 0.10 0.01 0.11 -0.04 1.64 1.81 3hi5L1 LEU 80 HG 0.13 0.03 -0.00 -0.04 1.64 1.76 3hi5L1 LEU 80 HD13 0.11 0.01 0.07 -0.04 0.93 1.07 3hi5L1 LEU 80 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 3hi5L1 GLU 81 H 0.07 0.03 -0.15 -0.55 8.60 8.01 3hi5L1 GLU 81 HA 0.11 0.18 0.49 -0.75 4.29 4.31 3hi5L1 GLU 81 HB2 0.07 0.06 0.09 -0.04 2.09 2.27 3hi5L1 GLU 81 HB3 0.07 -0.02 0.07 -0.04 1.99 2.07 3hi5L1 GLU 81 HG2 0.07 -0.13 -0.10 -0.04 2.34 2.14 3hi5L1 GLU 81 HG3 0.10 0.06 -0.18 -0.04 2.34 2.28 3hi5L1 ASP 82 H -0.03 0.25 -0.52 -0.55 8.40 7.55 3hi5L1 ASP 82 HA 0.21 0.12 0.45 -0.75 4.63 4.66 3hi5L1 ASP 82 HB2 -0.30 0.11 0.02 -0.04 2.71 2.50 3hi5L1 ASP 82 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 3hi5L1 PHE 83 H 0.10 0.25 -0.36 -0.55 8.34 7.77 3hi5L1 PHE 83 HA 0.15 0.05 0.57 -0.75 4.62 4.63 3hi5L1 PHE 83 HB2 0.05 0.07 0.18 -0.04 3.15 3.41 3hi5L1 PHE 83 HB3 0.07 0.03 0.07 -0.04 3.06 3.18 3hi5L1 PHE 83 HD2 0.06 0.16 -0.24 -0.04 7.28 7.21 3hi5L1 PHE 83 HE2 0.03 -0.02 -0.25 -0.04 7.38 7.10 3hi5L1 PHE 83 HZ 0.01 -0.08 -0.39 -0.04 7.32 6.82 3hi5L1 ALA 84 H 0.25 0.32 0.41 -0.55 8.40 8.83 3hi5L1 ALA 84 HA 0.04 0.02 0.61 -0.75 4.34 4.26 3hi5L1 ALA 84 HB3 -0.17 0.05 -0.26 -0.04 1.41 0.99 3hi5L1 THR 85 H -0.10 0.62 0.33 -0.55 8.28 8.59 3hi5L1 THR 85 HA -0.01 0.25 1.04 -0.75 4.39 4.91 3hi5L1 THR 85 HB -0.06 0.03 0.13 -0.04 4.32 4.38 3hi5L1 THR 85 HG23 -0.42 -0.01 -0.22 -0.04 1.22 0.52 3hi5L1 TYR 86 H 0.10 0.62 0.33 -0.55 8.29 8.79 3hi5L1 TYR 86 HA 0.20 0.36 1.11 -0.75 4.56 5.47 3hi5L1 TYR 86 HB2 0.17 -0.00 0.13 -0.04 3.06 3.32 3hi5L1 TYR 86 HB3 0.36 -0.01 0.00 -0.04 2.98 3.28 3hi5L1 TYR 86 HD2 0.13 0.07 -0.09 -0.04 7.15 7.22 3hi5L1 TYR 86 HE2 0.11 0.02 -0.05 -0.04 6.85 6.89 3hi5L1 TYR 87 H 0.49 0.50 0.26 -0.55 8.29 8.98 3hi5L1 TYR 87 HA 0.20 0.06 0.91 -0.75 4.56 4.97 3hi5L1 TYR 87 HB2 0.30 -0.07 0.02 -0.04 3.06 3.27 3hi5L1 TYR 87 HB3 0.26 0.14 0.01 -0.04 2.98 3.35 3hi5L1 TYR 87 HD2 0.10 0.12 -0.17 -0.04 7.15 7.15 3hi5L1 TYR 87 HE2 0.00 0.08 -0.17 -0.04 6.85 6.72 3hi5L1 CYS 88 H -0.01 0.04 0.14 -0.55 8.50 8.12 3hi5L1 CYS 88 HA -0.70 0.39 1.00 -0.75 4.58 4.52 3hi5L1 CYS 88 HB2 -1.24 0.03 0.02 -0.04 2.97 1.74 3hi5L1 CYS 88 HB3 -2.02 0.02 -0.05 -0.04 2.97 0.88 3hi5L1 GLN 89 H -0.45 0.32 0.19 -0.55 8.47 7.98 3hi5L1 GLN 89 HA -0.30 0.19 0.75 -0.75 4.36 4.25 3hi5L1 GLN 89 HB2 -0.48 0.07 -0.26 -0.04 2.15 1.44 3hi5L1 GLN 89 HB3 -0.03 -0.08 -0.12 -0.04 2.02 1.75 3hi5L1 GLN 89 HG2 -0.64 0.21 -0.16 -0.04 2.40 1.77 3hi5L1 GLN 89 HG3 -2.04 -0.04 -0.22 -0.04 2.39 0.04 3hi5L1 GLN 89 HE21 -0.10 -0.08 -0.23 -0.04 6.97 6.51 3hi5L1 GLN 89 HE22 -0.24 0.55 -0.31 -0.04 7.69 7.65 3hi5L1 GLN 90 H -0.21 0.43 0.24 -0.55 8.47 8.39 3hi5L1 GLN 90 HA -0.14 0.25 0.83 -0.75 4.36 4.55 3hi5L1 GLN 90 HB2 -0.08 0.01 0.10 -0.04 2.15 2.15 3hi5L1 GLN 90 HB3 -0.09 0.09 0.19 -0.04 2.02 2.18 3hi5L1 GLN 90 HG2 0.06 -0.32 -0.03 -0.04 2.40 2.06 3hi5L1 GLN 90 HG3 0.05 0.01 0.01 -0.04 2.39 2.42 3hi5L1 GLN 90 HE21 -0.04 0.48 -0.71 -0.04 6.97 6.66 3hi5L1 GLN 90 HE22 -0.01 -0.28 -0.34 -0.04 7.69 7.02 3hi5L1 SER 91 H 0.02 0.50 0.14 -0.55 8.46 8.58 3hi5L1 SER 91 HA -0.04 0.27 0.71 -0.75 4.49 4.67 3hi5L1 SER 91 HB2 0.05 0.03 0.13 -0.04 3.95 4.11 3hi5L1 SER 91 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 3hi5L1 TYR 92 H 0.11 0.05 0.00 -0.55 8.29 7.90 3hi5L1 TYR 92 HA -0.59 0.07 0.66 -0.75 4.56 3.94 3hi5L1 TYR 92 HB2 -0.01 0.05 0.22 -0.04 3.06 3.28 3hi5L1 TYR 92 HB3 -0.06 -0.06 0.16 -0.04 2.98 2.98 3hi5L1 TYR 92 HD2 -0.20 -0.04 -0.04 -0.04 7.15 6.83 3hi5L1 TYR 92 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.69 3hi5L1 SER 93 H 0.01 0.02 -0.12 -0.55 8.46 7.82 3hi5L1 SER 93 HA -0.30 0.19 0.70 -0.75 4.49 4.32 3hi5L1 SER 93 HB2 -0.08 -0.01 -0.03 -0.04 3.95 3.78 3hi5L1 SER 93 HB3 0.01 0.05 0.03 -0.04 3.93 3.97 3hi5L1 THR 94 H -0.07 0.06 0.08 -0.55 8.28 7.80 3hi5L1 THR 94 HA -0.06 0.08 0.45 -0.75 4.39 4.11 3hi5L1 THR 94 HB -0.02 0.00 0.05 -0.04 4.32 4.31 3hi5L1 THR 94 HG23 -0.02 0.02 0.02 -0.04 1.22 1.21 3hi5L1 PRO 95 HA -0.12 0.28 0.33 -0.51 4.44 4.42 3hi5L1 PRO 95 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 3hi5L1 PRO 95 HB3 -0.18 0.02 0.04 -0.04 2.02 1.85 3hi5L1 PRO 95 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 3hi5L1 PRO 95 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 3hi5L1 PRO 95 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 3hi5L1 PRO 95 HD3 -0.04 0.08 0.24 -0.04 3.65 3.89 3hi5L1 SER 96 H -0.18 0.34 0.29 -0.55 8.46 8.36 3hi5L1 SER 96 HA 0.05 0.09 0.65 -0.75 4.49 4.53 3hi5L1 SER 96 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 3hi5L1 SER 96 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 3hi5L1 PHE 97 H 0.27 0.18 0.18 -0.55 8.34 8.41 3hi5L1 PHE 97 HA -0.03 0.15 0.96 -0.75 4.62 4.95 3hi5L1 PHE 97 HB2 -0.06 -0.02 0.07 -0.04 3.15 3.11 3hi5L1 PHE 97 HB3 -0.02 0.13 0.12 -0.04 3.06 3.25 3hi5L1 PHE 97 HD2 -0.10 0.01 -0.08 -0.04 7.28 7.06 3hi5L1 PHE 97 HE2 -0.39 -0.00 -0.14 -0.04 7.38 6.81 3hi5L1 PHE 97 HZ -0.25 -0.01 -0.10 -0.04 7.32 6.91 3hi5L1 GLY 98 H 0.13 0.53 0.23 -0.55 8.43 8.77 3hi5L1 GLY 98 HA2 0.09 0.25 0.58 -0.51 4.01 4.42 3hi5L1 GLY 98 HA3 0.09 -0.11 0.28 -0.51 4.01 3.75 3hi5L1 GLN 99 H 0.11 0.08 0.20 -0.55 8.47 8.31 3hi5L1 GLN 99 HA 0.16 0.12 0.34 -0.75 4.36 4.22 3hi5L1 GLN 99 HB2 0.08 0.01 0.18 -0.04 2.15 2.37 3hi5L1 GLN 99 HB3 0.08 0.02 0.21 -0.04 2.02 2.28 3hi5L1 GLN 99 HG2 0.07 0.18 -0.15 -0.04 2.40 2.45 3hi5L1 GLN 99 HG3 0.06 -0.03 0.07 -0.04 2.39 2.45 3hi5L1 GLN 99 HE21 0.07 0.48 0.08 -0.04 6.97 7.56 3hi5L1 GLN 99 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 3hi5L1 GLY 100 H 0.11 -0.13 -0.27 -0.55 8.43 7.59 3hi5L1 GLY 100 HA2 -0.36 0.10 0.31 -0.51 4.01 3.55 3hi5L1 GLY 100 HA3 -0.28 0.17 0.71 -0.51 4.01 4.10 3hi5L1 THR 101 H -0.08 0.36 0.22 -0.55 8.28 8.24 3hi5L1 THR 101 HA 0.06 0.29 0.73 -0.75 4.39 4.71 3hi5L1 THR 101 HB 0.20 -0.09 0.13 -0.04 4.32 4.52 3hi5L1 THR 101 HG23 0.11 -0.03 -0.37 -0.04 1.22 0.89 3hi5L1 LYS 102 H 0.06 0.65 0.19 -0.55 8.42 8.76 3hi5L1 LYS 102 HA 0.09 0.12 0.79 -0.75 4.32 4.56 3hi5L1 LYS 102 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 3hi5L1 LYS 102 HB3 0.07 -0.04 0.24 -0.04 1.79 2.02 3hi5L1 LYS 102 HG2 0.10 -0.07 -0.13 -0.04 1.46 1.31 3hi5L1 LYS 102 HG3 0.12 0.13 -0.27 -0.04 1.46 1.41 3hi5L1 LYS 102 HD2 0.09 0.00 -0.09 -0.04 1.69 1.65 3hi5L1 LYS 102 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.64 3hi5L1 LYS 102 HE2 0.05 0.02 -0.03 -0.04 2.99 3.00 3hi5L1 LYS 102 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 3hi5L1 VAL 103 H 0.22 0.81 0.43 -0.55 8.24 9.15 3hi5L1 VAL 103 HA 0.20 0.14 0.98 -0.75 4.13 4.69 3hi5L1 VAL 103 HB 0.34 0.02 0.28 -0.04 2.12 2.72 3hi5L1 VAL 103 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.90 3hi5L1 VAL 103 HG23 0.13 0.00 -0.11 -0.04 0.95 0.92 3hi5L1 GLU 104 H 0.24 0.79 0.40 -0.55 8.60 9.48 3hi5L1 GLU 104 HA 0.14 0.09 0.70 -0.75 4.29 4.46 3hi5L1 GLU 104 HB2 0.16 -0.02 -0.11 -0.04 2.09 2.07 3hi5L1 GLU 104 HB3 0.17 0.04 -0.00 -0.04 1.99 2.16 3hi5L1 GLU 104 HG2 0.15 0.00 0.04 -0.04 2.34 2.49 3hi5L1 GLU 104 HG3 0.29 -0.04 -0.02 -0.04 2.34 2.54 3hi5L1 ILE 105 H -0.25 0.11 0.16 -0.55 8.25 7.71 3hi5L1 ILE 105 HA -0.72 0.19 0.64 -0.75 4.18 3.54 3hi5L1 ILE 105 HB -0.36 -0.03 0.13 -0.04 1.89 1.59 3hi5L1 ILE 105 HG12 -1.68 0.02 0.04 -0.04 1.49 -0.17 3hi5L1 ILE 105 HG13 -0.81 -0.06 0.11 -0.04 1.21 0.42 3hi5L1 ILE 105 HG23 -0.35 0.04 -0.06 -0.04 0.93 0.52 3hi5L1 ILE 105 HD13 -0.27 -0.00 0.04 -0.04 0.88 0.61 3hi5L1 LYS 106 H -0.01 0.74 0.29 -0.55 8.42 8.89 3hi5L1 LYS 106 HA 0.07 0.05 0.63 -0.75 4.32 4.32 3hi5L1 LYS 106 HB2 0.11 -0.07 -0.20 -0.04 1.87 1.67 3hi5L1 LYS 106 HB3 0.05 -0.06 -0.32 -0.04 1.79 1.41 3hi5L1 LYS 106 HG2 0.01 -0.04 -0.38 -0.04 1.46 1.00 3hi5L1 LYS 106 HG3 0.08 0.11 -0.06 -0.04 1.46 1.54 3hi5L1 LYS 106 HD2 0.06 -0.03 -0.16 -0.04 1.69 1.52 3hi5L1 LYS 106 HD3 0.05 -0.01 -0.12 -0.04 1.68 1.55 3hi5L1 LYS 106 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.97 3hi5L1 LYS 106 HE3 0.11 0.03 -0.05 -0.04 2.99 3.04 3hi5L1 ARG 107 H -0.52 0.25 0.16 -0.55 8.46 7.79 3hi5L1 ARG 107 HA -0.16 0.07 0.38 -0.75 4.34 3.87 3hi5L1 ARG 107 HB2 -0.24 -0.09 0.10 -0.04 1.90 1.63 3hi5L1 ARG 107 HB3 -0.30 0.05 -0.10 -0.04 1.80 1.41 3hi5L1 ARG 107 HG2 -0.79 0.08 -0.16 -0.04 1.67 0.75 3hi5L1 ARG 107 HG3 -1.33 -0.02 -0.17 -0.04 1.67 0.11 3hi5L1 ARG 107 HD2 -0.25 0.02 -0.17 -0.04 3.22 2.78 3hi5L1 ARG 107 HD3 -0.29 0.02 -0.30 -0.04 3.22 2.61 3hi5L1 THR 108 H -0.10 0.11 0.06 -0.55 8.28 7.80 3hi5L1 THR 108 HA 0.04 0.06 0.46 -0.75 4.39 4.19 3hi5L1 THR 108 HB 0.03 0.18 -0.08 -0.04 4.32 4.40 3hi5L1 THR 108 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 3hi5L1 VAL 109 H 0.11 0.06 0.13 -0.55 8.24 7.98 3hi5L1 VAL 109 HA 0.30 0.20 0.43 -0.75 4.13 4.30 3hi5L1 VAL 109 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 3hi5L1 VAL 109 HG13 0.14 0.05 -0.16 -0.04 0.97 0.96 3hi5L1 VAL 109 HG23 0.10 -0.00 0.04 -0.04 0.95 1.04 3hi5L1 ALA 110 H 0.31 0.52 0.29 -0.55 8.40 8.96 3hi5L1 ALA 110 HA 0.10 0.09 0.77 -0.75 4.34 4.55 3hi5L1 ALA 110 HB3 0.11 0.01 0.01 -0.04 1.41 1.50 3hi5L1 ALA 111 H 0.08 0.14 0.08 -0.55 8.40 8.15 3hi5L1 ALA 111 HA 0.02 -0.07 0.42 -0.75 4.34 3.96 3hi5L1 ALA 111 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 3hi5L1 PRO 112 HA 0.04 0.36 0.39 -0.51 4.44 4.72 3hi5L1 PRO 112 HB2 -0.23 -0.02 -0.21 -0.04 2.28 1.79 3hi5L1 PRO 112 HB3 -0.36 0.01 -0.15 -0.04 2.02 1.48 3hi5L1 PRO 112 HG2 -0.30 0.01 -0.08 -0.04 2.03 1.61 3hi5L1 PRO 112 HG3 -0.73 0.04 -0.08 -0.04 2.03 1.22 3hi5L1 PRO 112 HD2 -0.16 0.06 0.08 -0.04 3.68 3.62 3hi5L1 PRO 112 HD3 -0.60 0.03 0.13 -0.04 3.65 3.17 3hi5L1 SER 113 H -0.01 0.52 0.25 -0.55 8.46 8.67 3hi5L1 SER 113 HA -0.23 0.11 0.78 -0.75 4.49 4.40 3hi5L1 SER 113 HB2 -0.05 -0.09 0.16 -0.04 3.95 3.93 3hi5L1 SER 113 HB3 -0.29 0.01 0.05 -0.04 3.93 3.66 3hi5L1 VAL 114 H -0.39 0.19 0.07 -0.55 8.24 7.56 3hi5L1 VAL 114 HA -0.31 0.36 1.01 -0.75 4.13 4.44 3hi5L1 VAL 114 HB -0.22 -0.02 0.03 -0.04 2.12 1.86 3hi5L1 VAL 114 HG13 -0.17 -0.00 -0.18 -0.04 0.97 0.58 3hi5L1 VAL 114 HG23 -0.20 0.02 -0.17 -0.04 0.95 0.55 3hi5L1 PHE 115 H -0.07 0.61 0.37 -0.55 8.34 8.69 3hi5L1 PHE 115 HA -0.13 0.14 0.84 -0.75 4.62 4.71 3hi5L1 PHE 115 HB2 -0.07 -0.06 0.02 -0.04 3.15 3.00 3hi5L1 PHE 115 HB3 -0.37 0.04 0.03 -0.04 3.06 2.72 3hi5L1 PHE 115 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 3hi5L1 PHE 115 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 3hi5L1 PHE 115 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 3hi5L1 ILE 116 H -0.10 0.23 0.17 -0.55 8.25 8.00 3hi5L1 ILE 116 HA 0.12 0.27 1.03 -0.75 4.18 4.85 3hi5L1 ILE 116 HB 0.08 -0.06 -0.18 -0.04 1.89 1.69 3hi5L1 ILE 116 HG12 0.50 -0.00 -0.22 -0.04 1.49 1.73 3hi5L1 ILE 116 HG13 0.40 0.05 -0.06 -0.04 1.21 1.56 3hi5L1 ILE 116 HG23 0.15 -0.01 -0.21 -0.04 0.93 0.82 3hi5L1 ILE 116 HD13 0.39 -0.02 -0.21 -0.04 0.88 1.00 3hi5L1 PHE 117 H 0.31 0.64 0.25 -0.55 8.34 8.99 3hi5L1 PHE 117 HA -0.04 0.18 0.94 -0.75 4.62 4.95 3hi5L1 PHE 117 HB2 0.06 -0.11 0.20 -0.04 3.15 3.26 3hi5L1 PHE 117 HB3 -0.02 0.08 0.04 -0.04 3.06 3.12 3hi5L1 PHE 117 HD2 0.05 0.05 -0.12 -0.04 7.28 7.22 3hi5L1 PHE 117 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 3hi5L1 PHE 117 HZ -0.11 -0.02 -0.09 -0.04 7.32 7.06 3hi5L1 PRO 118 HA -0.35 0.08 0.59 -0.51 4.44 4.25 3hi5L1 PRO 118 HB2 -0.25 0.05 -0.06 -0.04 2.28 1.98 3hi5L1 PRO 118 HB3 -0.68 0.02 0.08 -0.04 2.02 1.40 3hi5L1 PRO 118 HG2 -0.38 0.03 0.04 -0.04 2.03 1.68 3hi5L1 PRO 118 HG3 -1.43 0.03 -0.01 -0.04 2.03 0.58 3hi5L1 PRO 118 HD2 -0.13 0.07 0.18 -0.04 3.68 3.77 3hi5L1 PRO 118 HD3 -0.30 0.19 -0.00 -0.04 3.65 3.50 3hi5L1 PRO 119 HA -0.12 0.12 0.68 -0.51 4.44 4.62 3hi5L1 PRO 119 HB2 -0.26 0.05 0.03 -0.04 2.28 2.07 3hi5L1 PRO 119 HB3 -0.28 -0.11 0.12 -0.04 2.02 1.70 3hi5L1 PRO 119 HG2 -0.57 0.03 0.01 -0.04 2.03 1.46 3hi5L1 PRO 119 HG3 -0.86 -0.00 -0.10 -0.04 2.03 1.03 3hi5L1 PRO 119 HD2 -0.05 0.07 0.15 -0.04 3.68 3.81 3hi5L1 PRO 119 HD3 -0.09 0.11 0.11 -0.04 3.65 3.74 3hi5L1 SER 120 H -0.08 0.10 0.21 -0.55 8.46 8.14 3hi5L1 SER 120 HA -0.04 0.16 0.49 -0.75 4.49 4.35 3hi5L1 SER 120 HB2 -0.04 -0.08 0.18 -0.04 3.95 3.97 3hi5L1 SER 120 HB3 -0.05 0.15 0.17 -0.04 3.93 4.16 3hi5L1 ASP 121 H -0.02 0.19 0.19 -0.55 8.40 8.22 3hi5L1 ASP 121 HA -0.01 0.15 0.59 -0.75 4.63 4.60 3hi5L1 ASP 121 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 3hi5L1 ASP 121 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 3hi5L1 GLU 122 H -0.03 0.05 -0.07 -0.55 8.60 8.00 3hi5L1 GLU 122 HA -0.02 0.13 0.47 -0.75 4.29 4.12 3hi5L1 GLU 122 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 3hi5L1 GLU 122 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 3hi5L1 GLU 122 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 3hi5L1 GLU 122 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 3hi5L1 GLN 123 H -0.05 0.03 -0.34 -0.55 8.47 7.57 3hi5L1 GLN 123 HA -0.04 0.11 0.53 -0.75 4.36 4.20 3hi5L1 GLN 123 HB2 -0.07 -0.08 0.09 -0.04 2.15 2.05 3hi5L1 GLN 123 HB3 -0.09 0.09 0.10 -0.04 2.02 2.07 3hi5L1 GLN 123 HG2 -0.07 0.11 -0.14 -0.04 2.40 2.26 3hi5L1 GLN 123 HG3 -0.06 -0.01 -0.02 -0.04 2.39 2.26 3hi5L1 GLN 123 HE21 -0.09 0.01 -0.18 -0.04 6.97 6.66 3hi5L1 GLN 123 HE22 -0.07 0.02 -0.19 -0.04 7.69 7.41 3hi5L1 LEU 124 H -0.06 0.44 -0.04 -0.55 8.37 8.16 3hi5L1 LEU 124 HA -0.06 0.12 0.35 -0.75 4.35 4.01 3hi5L1 LEU 124 HB2 -0.01 0.01 0.13 -0.04 1.64 1.72 3hi5L1 LEU 124 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3hi5L1 LEU 124 HG -0.13 0.05 0.01 -0.04 1.64 1.53 3hi5L1 LEU 124 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 3hi5L1 LEU 124 HD23 -0.18 0.00 -0.08 -0.04 0.89 0.59 3hi5L1 LYS 125 H -0.02 0.38 -0.41 -0.55 8.42 7.82 3hi5L1 LYS 125 HA 0.00 0.01 0.46 -0.75 4.32 4.04 3hi5L1 LYS 125 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 3hi5L1 LYS 125 HB3 -0.01 0.15 0.10 -0.04 1.79 1.99 3hi5L1 LYS 125 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.22 3hi5L1 LYS 125 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.33 3hi5L1 LYS 125 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3hi5L1 LYS 125 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 3hi5L1 LYS 125 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 3hi5L1 LYS 125 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 3hi5L1 SER 126 H -0.02 0.42 -0.25 -0.55 8.46 8.06 3hi5L1 SER 126 HA -0.01 0.08 0.53 -0.75 4.49 4.33 3hi5L1 SER 126 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 3hi5L1 SER 126 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 3hi5L1 GLY 127 H -0.01 0.41 -0.36 -0.55 8.43 7.91 3hi5L1 GLY 127 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 3hi5L1 GLY 127 HA3 -0.00 0.12 0.61 -0.51 4.01 4.22 3hi5L1 THR 128 H -0.04 0.31 -0.06 -0.55 8.28 7.94 3hi5L1 THR 128 HA -0.04 0.06 0.90 -0.75 4.39 4.56 3hi5L1 THR 128 HB -0.03 0.03 -0.18 -0.04 4.32 4.10 3hi5L1 THR 128 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 3hi5L1 ALA 129 H -0.10 0.80 0.14 -0.55 8.40 8.69 3hi5L1 ALA 129 HA -0.27 0.08 0.79 -0.75 4.34 4.18 3hi5L1 ALA 129 HB3 -0.57 0.01 -0.16 -0.04 1.41 0.66 3hi5L1 SER 130 H -0.19 0.14 0.08 -0.55 8.46 7.94 3hi5L1 SER 130 HA -0.17 0.40 1.07 -0.75 4.49 5.04 3hi5L1 SER 130 HB2 -0.10 -0.08 0.08 -0.04 3.95 3.81 3hi5L1 SER 130 HB3 -0.08 0.04 -0.12 -0.04 3.93 3.73 3hi5L1 VAL 131 H -0.24 0.69 0.27 -0.55 8.24 8.41 3hi5L1 VAL 131 HA 0.01 0.28 0.85 -0.75 4.13 4.50 3hi5L1 VAL 131 HB -0.49 -0.10 0.09 -0.04 2.12 1.59 3hi5L1 VAL 131 HG13 0.49 0.01 -0.17 -0.04 0.97 1.26 3hi5L1 VAL 131 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 3hi5L1 VAL 132 H 0.23 0.47 0.21 -0.55 8.24 8.60 3hi5L1 VAL 132 HA 0.32 0.25 1.09 -0.75 4.13 5.04 3hi5L1 VAL 132 HB 0.22 -0.02 0.08 -0.04 2.12 2.35 3hi5L1 VAL 132 HG13 0.21 -0.00 -0.21 -0.04 0.97 0.93 3hi5L1 VAL 132 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 3hi5L1 CYS 133 H 0.56 0.85 0.39 -0.55 8.50 9.75 3hi5L1 CYS 133 HA 0.25 0.29 1.03 -0.75 4.58 5.40 3hi5L1 CYS 133 HB2 -0.38 -0.02 -0.06 -0.04 2.97 2.46 3hi5L1 CYS 133 HB3 -0.07 -0.07 0.08 -0.04 2.97 2.86 3hi5L1 LEU 134 H 0.19 0.70 0.31 -0.55 8.37 9.03 3hi5L1 LEU 134 HA 0.21 0.29 1.04 -0.75 4.35 5.13 3hi5L1 LEU 134 HB2 0.42 -0.02 -0.13 -0.04 1.64 1.88 3hi5L1 LEU 134 HB3 0.52 -0.03 0.12 -0.04 1.64 2.21 3hi5L1 LEU 134 HG 0.43 -0.01 -0.28 -0.04 1.64 1.74 3hi5L1 LEU 134 HD13 0.19 0.03 -0.10 -0.04 0.93 1.02 3hi5L1 LEU 134 HD23 0.28 -0.01 -0.09 -0.04 0.89 1.02 3hi5L1 LEU 135 H 0.13 0.69 0.35 -0.55 8.37 8.99 3hi5L1 LEU 135 HA -0.05 0.25 0.84 -0.75 4.35 4.64 3hi5L1 LEU 135 HB2 0.04 -0.06 0.17 -0.04 1.64 1.75 3hi5L1 LEU 135 HB3 -0.25 0.02 -0.09 -0.04 1.64 1.28 3hi5L1 LEU 135 HG -0.23 0.03 -0.13 -0.04 1.64 1.27 3hi5L1 LEU 135 HD13 -0.10 -0.03 -0.30 -0.04 0.93 0.46 3hi5L1 LEU 135 HD23 -0.43 0.00 -0.16 -0.04 0.89 0.26 3hi5L1 ASN 136 H 0.07 0.62 0.25 -0.55 8.53 8.92 3hi5L1 ASN 136 HA 0.22 0.03 0.86 -0.75 4.76 5.10 3hi5L1 ASN 136 HB2 0.44 0.09 -0.00 -0.04 2.88 3.36 3hi5L1 ASN 136 HB3 0.25 -0.00 0.07 -0.04 2.79 3.07 3hi5L1 ASN 136 HD21 0.11 -0.02 -0.04 -0.04 7.03 7.04 3hi5L1 ASN 136 HD22 0.21 0.02 -0.05 -0.04 7.74 7.88 3hi5L1 ASN 137 H 0.10 0.09 0.23 -0.55 8.53 8.41 3hi5L1 ASN 137 HA -0.03 0.02 0.33 -0.75 4.76 4.32 3hi5L1 ASN 137 HB2 0.07 0.07 -0.19 -0.04 2.88 2.79 3hi5L1 ASN 137 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 3hi5L1 ASN 137 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 3hi5L1 ASN 137 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.58 3hi5L1 PHE 138 H -0.30 0.46 0.20 -0.55 8.34 8.15 3hi5L1 PHE 138 HA 0.01 0.38 0.82 -0.75 4.62 5.07 3hi5L1 PHE 138 HB2 -0.47 0.04 0.01 -0.04 3.15 2.69 3hi5L1 PHE 138 HB3 -0.19 -0.07 -0.36 -0.04 3.06 2.40 3hi5L1 PHE 138 HD2 0.01 0.09 -0.44 -0.04 7.28 6.89 3hi5L1 PHE 138 HE2 0.01 0.06 -0.22 -0.04 7.38 7.19 3hi5L1 PHE 138 HZ 0.01 -0.01 -0.21 -0.04 7.32 7.06 3hi5L1 TYR 139 H 0.39 0.59 0.28 -0.55 8.29 8.99 3hi5L1 TYR 139 HA 0.31 -0.03 0.32 -0.75 4.56 4.41 3hi5L1 TYR 139 HB2 0.06 0.07 -0.17 -0.04 3.06 2.98 3hi5L1 TYR 139 HB3 0.11 0.13 0.01 -0.04 2.98 3.18 3hi5L1 TYR 139 HD2 0.10 0.04 -0.20 -0.04 7.15 7.05 3hi5L1 TYR 139 HE2 0.10 0.02 0.01 -0.04 6.85 6.95 3hi5L1 PRO 140 HA -1.50 0.12 0.31 -0.51 4.44 2.86 3hi5L1 PRO 140 HB2 -0.26 -0.11 0.07 -0.04 2.28 1.93 3hi5L1 PRO 140 HB3 -0.43 0.08 0.10 -0.04 2.02 1.73 3hi5L1 PRO 140 HG2 -0.20 0.07 0.02 -0.04 2.03 1.88 3hi5L1 PRO 140 HG3 -0.16 0.06 0.09 -0.04 2.03 1.97 3hi5L1 PRO 140 HD2 -0.19 0.03 0.22 -0.04 3.68 3.70 3hi5L1 PRO 140 HD3 -0.02 0.12 0.28 -0.04 3.65 3.99 3hi5L1 ARG 141 H -0.33 0.14 0.07 -0.55 8.46 7.79 3hi5L1 ARG 141 HA -0.27 0.11 0.31 -0.75 4.34 3.73 3hi5L1 ARG 141 HB2 -1.35 0.02 0.06 -0.04 1.90 0.59 3hi5L1 ARG 141 HB3 -0.34 -0.03 0.04 -0.04 1.80 1.43 3hi5L1 ARG 141 HG2 -0.20 -0.01 -0.22 -0.04 1.67 1.19 3hi5L1 ARG 141 HG3 -0.39 0.01 0.03 -0.04 1.67 1.29 3hi5L1 ARG 141 HD2 -0.74 0.03 -0.02 -0.04 3.22 2.45 3hi5L1 ARG 141 HD3 -0.28 -0.02 -0.04 -0.04 3.22 2.84 3hi5L1 GLU 142 H -0.08 -0.03 -0.36 -0.55 8.60 7.58 3hi5L1 GLU 142 HA -0.02 0.05 0.36 -0.75 4.29 3.93 3hi5L1 GLU 142 HB2 -0.09 -0.03 0.06 -0.04 2.09 1.98 3hi5L1 GLU 142 HB3 -0.06 0.04 -0.05 -0.04 1.99 1.88 3hi5L1 GLU 142 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 3hi5L1 GLU 142 HG3 -0.05 0.03 -0.04 -0.04 2.34 2.24 3hi5L1 ALA 143 H 0.00 0.30 0.28 -0.55 8.40 8.44 3hi5L1 ALA 143 HA -0.02 0.20 0.65 -0.75 4.34 4.42 3hi5L1 ALA 143 HB3 -0.22 0.01 -0.08 -0.04 1.41 1.08 3hi5L1 LYS 144 H -0.07 0.59 0.29 -0.55 8.42 8.67 3hi5L1 LYS 144 HA -0.04 0.14 0.89 -0.75 4.32 4.55 3hi5L1 LYS 144 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.80 3hi5L1 LYS 144 HB3 -0.05 -0.04 0.16 -0.04 1.79 1.81 3hi5L1 LYS 144 HG2 -0.05 -0.01 -0.19 -0.04 1.46 1.16 3hi5L1 LYS 144 HG3 -0.03 -0.00 -0.04 -0.04 1.46 1.35 3hi5L1 LYS 144 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 3hi5L1 LYS 144 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 3hi5L1 LYS 144 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 3hi5L1 LYS 144 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3hi5L1 VAL 145 H -0.06 0.20 0.02 -0.55 8.24 7.86 3hi5L1 VAL 145 HA -0.18 0.30 0.92 -0.75 4.13 4.42 3hi5L1 VAL 145 HB -0.08 -0.03 0.07 -0.04 2.12 2.03 3hi5L1 VAL 145 HG13 -0.33 -0.00 -0.23 -0.04 0.97 0.36 3hi5L1 VAL 145 HG23 -0.13 0.00 -0.31 -0.04 0.95 0.47 3hi5L1 GLN 146 H -0.15 0.65 0.20 -0.55 8.47 8.61 3hi5L1 GLN 146 HA -0.01 0.10 0.82 -0.75 4.36 4.52 3hi5L1 GLN 146 HB2 -0.06 0.03 0.09 -0.04 2.15 2.16 3hi5L1 GLN 146 HB3 -0.00 0.07 0.01 -0.04 2.02 2.07 3hi5L1 GLN 146 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 3hi5L1 GLN 146 HG3 -0.04 -0.06 -0.13 -0.04 2.39 2.11 3hi5L1 GLN 146 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 3hi5L1 GLN 146 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3hi5L1 TRP 147 H 0.24 0.13 0.19 -0.55 7.97 7.99 3hi5L1 TRP 147 HA 0.02 0.34 0.98 -0.75 4.62 5.21 3hi5L1 TRP 147 HB2 0.02 -0.08 0.05 -0.04 3.23 3.19 3hi5L1 TRP 147 HB3 0.04 0.02 -0.00 -0.04 3.23 3.25 3hi5L1 TRP 147 HD1 0.03 -0.02 -0.11 -0.04 7.22 7.09 3hi5L1 TRP 147 HE1 0.05 -0.06 -0.31 -0.04 10.20 9.84 3hi5L1 TRP 147 HE3 0.10 0.10 -0.12 -0.04 7.59 7.64 3hi5L1 TRP 147 HZ2 0.09 0.10 -0.18 -0.04 7.44 7.41 3hi5L1 TRP 147 HZ3 0.19 0.01 -0.33 -0.04 7.13 6.96 3hi5L1 TRP 147 HH2 0.15 0.01 -0.65 -0.04 7.19 6.66 3hi5L1 LYS 148 H 0.30 0.50 0.20 -0.55 8.42 8.87 3hi5L1 LYS 148 HA 0.06 0.28 0.52 -0.75 4.32 4.43 3hi5L1 LYS 148 HB2 0.03 -0.05 -0.09 -0.04 1.87 1.72 3hi5L1 LYS 148 HB3 0.00 -0.11 -0.39 -0.04 1.79 1.25 3hi5L1 LYS 148 HG2 0.02 0.03 -0.30 -0.04 1.46 1.17 3hi5L1 LYS 148 HG3 0.02 -0.02 -0.66 -0.04 1.46 0.75 3hi5L1 LYS 148 HD2 -0.01 -0.04 -0.21 -0.04 1.69 1.38 3hi5L1 LYS 148 HD3 -0.01 0.06 -0.21 -0.04 1.68 1.48 3hi5L1 LYS 148 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.86 3hi5L1 LYS 148 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.76 3hi5L1 VAL 149 H -0.05 0.61 0.12 -0.55 8.24 8.37 3hi5L1 VAL 149 HA -0.31 0.33 1.07 -0.75 4.13 4.47 3hi5L1 VAL 149 HB -0.31 0.03 0.10 -0.04 2.12 1.90 3hi5L1 VAL 149 HG13 -0.70 0.01 -0.10 -0.04 0.97 0.14 3hi5L1 VAL 149 HG23 -0.04 -0.00 -0.16 -0.04 0.95 0.72 3hi5L1 ASP 150 H -0.25 0.57 0.31 -0.55 8.40 8.49 3hi5L1 ASP 150 HA -0.08 -0.02 0.40 -0.75 4.63 4.17 3hi5L1 ASP 150 HB2 0.08 0.17 0.15 -0.04 2.71 3.06 3hi5L1 ASP 150 HB3 -0.00 0.05 0.28 -0.04 2.70 2.99 3hi5L1 ASN 151 H -0.06 0.14 -0.33 -0.55 8.53 7.73 3hi5L1 ASN 151 HA -0.03 -0.00 0.08 -0.75 4.76 4.06 3hi5L1 ASN 151 HB2 -0.03 -0.07 -0.23 -0.04 2.88 2.52 3hi5L1 ASN 151 HB3 -0.02 0.16 0.12 -0.04 2.79 3.00 3hi5L1 ASN 151 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 3hi5L1 ASN 151 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 3hi5L1 ALA 152 H -0.03 0.41 -0.75 -0.55 8.40 7.47 3hi5L1 ALA 152 HA -0.01 0.08 0.67 -0.75 4.34 4.33 3hi5L1 ALA 152 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 3hi5L1 LEU 153 H 0.00 0.15 0.16 -0.55 8.37 8.13 3hi5L1 LEU 153 HA 0.04 0.15 0.51 -0.75 4.35 4.29 3hi5L1 LEU 153 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 3hi5L1 LEU 153 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 3hi5L1 LEU 153 HG 0.03 0.11 -0.17 -0.04 1.64 1.57 3hi5L1 LEU 153 HD13 0.04 0.03 0.09 -0.04 0.93 1.04 3hi5L1 LEU 153 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3hi5L1 GLN 154 H 0.09 0.46 0.30 -0.55 8.47 8.77 3hi5L1 GLN 154 HA 0.02 0.13 0.58 -0.75 4.36 4.34 3hi5L1 GLN 154 HB2 0.17 -0.07 0.02 -0.04 2.15 2.23 3hi5L1 GLN 154 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.94 3hi5L1 GLN 154 HG2 0.09 0.05 -0.25 -0.04 2.40 2.25 3hi5L1 GLN 154 HG3 0.09 -0.04 -0.19 -0.04 2.39 2.20 3hi5L1 GLN 154 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.78 3hi5L1 GLN 154 HE22 -0.03 0.51 -0.01 -0.04 7.69 8.12 3hi5L1 SER 155 H 0.02 0.27 0.18 -0.55 8.46 8.39 3hi5L1 SER 155 HA 0.05 0.09 0.70 -0.75 4.49 4.57 3hi5L1 SER 155 HB2 0.03 0.09 -0.15 -0.04 3.95 3.87 3hi5L1 SER 155 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 3hi5L1 GLY 156 H 0.04 0.18 0.16 -0.55 8.43 8.26 3hi5L1 GLY 156 HA2 0.02 0.07 0.40 -0.51 4.01 3.98 3hi5L1 GLY 156 HA3 0.01 0.14 0.40 -0.51 4.01 4.05 3hi5L1 ASN 157 H 0.01 0.00 -0.37 -0.55 8.53 7.63 3hi5L1 ASN 157 HA -0.02 0.26 0.96 -0.75 4.76 5.21 3hi5L1 ASN 157 HB2 -0.06 0.23 0.28 -0.04 2.88 3.29 3hi5L1 ASN 157 HB3 -0.02 0.03 0.02 -0.04 2.79 2.77 3hi5L1 ASN 157 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.85 3hi5L1 ASN 157 HD22 -0.04 0.05 0.02 -0.04 7.74 7.72 3hi5L1 SER 158 H 0.03 0.08 -0.03 -0.55 8.46 7.99 3hi5L1 SER 158 HA -0.05 0.40 1.04 -0.75 4.49 5.12 3hi5L1 SER 158 HB2 0.23 0.03 -0.12 -0.04 3.95 4.05 3hi5L1 SER 158 HB3 -0.10 -0.05 -0.13 -0.04 3.93 3.61 3hi5L1 GLN 159 H 0.07 0.51 0.31 -0.55 8.47 8.81 3hi5L1 GLN 159 HA 0.07 0.10 0.85 -0.75 4.36 4.63 3hi5L1 GLN 159 HB2 0.04 -0.02 0.10 -0.04 2.15 2.23 3hi5L1 GLN 159 HB3 0.04 0.09 0.06 -0.04 2.02 2.17 3hi5L1 GLN 159 HG2 0.03 0.07 -0.02 -0.04 2.40 2.45 3hi5L1 GLN 159 HG3 0.02 -0.05 -0.37 -0.04 2.39 1.94 3hi5L1 GLN 159 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 3hi5L1 GLN 159 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3hi5L1 GLU 160 H 0.08 0.13 0.18 -0.55 8.60 8.45 3hi5L1 GLU 160 HA 0.12 0.28 0.98 -0.75 4.29 4.92 3hi5L1 GLU 160 HB2 0.07 -0.01 0.05 -0.04 2.09 2.15 3hi5L1 GLU 160 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.01 3hi5L1 GLU 160 HG2 0.11 0.00 -0.06 -0.04 2.34 2.35 3hi5L1 GLU 160 HG3 0.11 -0.05 -0.06 -0.04 2.34 2.30 3hi5L1 SER 161 H 0.09 0.29 0.21 -0.55 8.46 8.50 3hi5L1 SER 161 HA 0.06 0.06 0.61 -0.75 4.49 4.47 3hi5L1 SER 161 HB2 0.06 0.09 -0.15 -0.04 3.95 3.91 3hi5L1 SER 161 HB3 0.07 -0.03 0.09 -0.04 3.93 4.01 3hi5L1 VAL 162 H 0.06 0.20 0.19 -0.55 8.24 8.14 3hi5L1 VAL 162 HA 0.11 0.28 1.19 -0.75 4.13 4.96 3hi5L1 VAL 162 HB 0.05 -0.02 0.08 -0.04 2.12 2.20 3hi5L1 VAL 162 HG13 0.06 0.09 0.06 -0.04 0.97 1.15 3hi5L1 VAL 162 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 3hi5L1 THR 163 H 0.10 0.41 0.32 -0.55 8.28 8.56 3hi5L1 THR 163 HA 0.06 0.09 0.72 -0.75 4.39 4.51 3hi5L1 THR 163 HB 0.03 0.00 0.18 -0.04 4.32 4.49 3hi5L1 THR 163 HG23 0.05 0.01 0.00 -0.04 1.22 1.25 3hi5L1 GLU 164 H 0.04 0.07 0.13 -0.55 8.60 8.30 3hi5L1 GLU 164 HA 0.13 0.11 0.67 -0.75 4.29 4.45 3hi5L1 GLU 164 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 3hi5L1 GLU 164 HB3 0.02 -0.00 0.12 -0.04 1.99 2.08 3hi5L1 GLU 164 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 3hi5L1 GLU 164 HG3 0.03 0.01 0.04 -0.04 2.34 2.39 3hi5L1 GLN 165 H -0.07 0.07 0.09 -0.55 8.47 8.02 3hi5L1 GLN 165 HA -0.61 0.30 0.29 -0.75 4.36 3.59 3hi5L1 GLN 165 HB2 -0.17 -0.01 0.13 -0.04 2.15 2.05 3hi5L1 GLN 165 HB3 -0.28 -0.14 -0.06 -0.04 2.02 1.50 3hi5L1 GLN 165 HG2 -1.03 0.12 -0.13 -0.04 2.40 1.31 3hi5L1 GLN 165 HG3 -0.22 -0.04 0.04 -0.04 2.39 2.12 3hi5L1 GLN 165 HE21 -0.07 0.47 0.18 -0.04 6.97 7.52 3hi5L1 GLN 165 HE22 -0.10 0.25 0.08 -0.04 7.69 7.89 3hi5L1 ASP 166 H -0.25 0.46 0.17 -0.55 8.40 8.23 3hi5L1 ASP 166 HA -0.09 0.15 0.18 -0.75 4.63 4.12 3hi5L1 ASP 166 HB2 -0.12 0.16 0.09 -0.04 2.71 2.80 3hi5L1 ASP 166 HB3 -0.10 -0.34 -0.01 -0.04 2.70 2.21 3hi5L1 SER 167 H -0.15 0.00 -0.51 -0.55 8.46 7.26 3hi5L1 SER 167 HA -0.09 0.03 0.28 -0.75 4.49 3.95 3hi5L1 SER 167 HB2 -0.05 0.13 -0.29 -0.04 3.95 3.70 3hi5L1 SER 167 HB3 -0.04 0.06 0.13 -0.04 3.93 4.04 3hi5L1 LYS 168 H -0.05 0.72 -0.07 -0.55 8.42 8.47 3hi5L1 LYS 168 HA -0.04 0.13 0.64 -0.75 4.32 4.30 3hi5L1 LYS 168 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 3hi5L1 LYS 168 HB3 -0.04 -0.11 0.12 -0.04 1.79 1.72 3hi5L1 LYS 168 HG2 -0.03 -0.00 -0.14 -0.04 1.46 1.24 3hi5L1 LYS 168 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 3hi5L1 LYS 168 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3hi5L1 LYS 168 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 3hi5L1 LYS 168 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3hi5L1 LYS 168 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hi5L1 ASP 169 H -0.07 0.09 -0.09 -0.55 8.40 7.78 3hi5L1 ASP 169 HA -0.08 0.31 0.65 -0.75 4.63 4.75 3hi5L1 ASP 169 HB2 -0.05 0.08 0.10 -0.04 2.71 2.79 3hi5L1 ASP 169 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.61 3hi5L1 SER 170 H -0.13 -0.03 -0.49 -0.55 8.46 7.27 3hi5L1 SER 170 HA -0.22 -0.21 0.18 -0.75 4.49 3.48 3hi5L1 SER 170 HB2 -0.23 0.14 -0.38 -0.04 3.95 3.44 3hi5L1 SER 170 HB3 -0.29 0.05 0.04 -0.04 3.93 3.70 3hi5L1 THR 171 H -0.17 -0.11 -0.47 -0.55 8.28 6.98 3hi5L1 THR 171 HA -0.10 0.30 0.76 -0.75 4.39 4.60 3hi5L1 THR 171 HB -0.07 0.07 -0.08 -0.04 4.32 4.20 3hi5L1 THR 171 HG23 -0.03 0.11 -0.20 -0.04 1.22 1.05 3hi5L1 TYR 172 H -0.26 0.72 0.29 -0.55 8.29 8.49 3hi5L1 TYR 172 HA -0.20 0.21 0.82 -0.75 4.56 4.63 3hi5L1 TYR 172 HB2 -1.15 0.05 -0.04 -0.04 3.06 1.88 3hi5L1 TYR 172 HB3 -0.39 0.05 0.02 -0.04 2.98 2.63 3hi5L1 TYR 172 HD2 -0.11 0.24 -0.10 -0.04 7.15 7.15 3hi5L1 TYR 172 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.79 3hi5L1 SER 173 H 0.01 0.22 0.23 -0.55 8.46 8.38 3hi5L1 SER 173 HA 0.16 0.24 0.76 -0.75 4.49 4.90 3hi5L1 SER 173 HB2 0.07 -0.02 0.09 -0.04 3.95 4.04 3hi5L1 SER 173 HB3 0.14 0.11 0.15 -0.04 3.93 4.28 3hi5L1 LEU 174 H 0.32 0.79 0.37 -0.55 8.37 9.29 3hi5L1 LEU 174 HA 0.17 0.32 1.12 -0.75 4.35 5.21 3hi5L1 LEU 174 HB2 0.39 0.02 -0.15 -0.04 1.64 1.86 3hi5L1 LEU 174 HB3 0.23 -0.05 0.07 -0.04 1.64 1.84 3hi5L1 LEU 174 HG 0.12 0.02 -0.10 -0.04 1.64 1.64 3hi5L1 LEU 174 HD13 0.06 0.00 -0.12 -0.04 0.93 0.82 3hi5L1 LEU 174 HD23 0.06 -0.01 -0.43 -0.04 0.89 0.47 3hi5L1 SER 175 H 0.12 0.61 0.33 -0.55 8.46 8.98 3hi5L1 SER 175 HA 0.16 0.29 1.07 -0.75 4.49 5.26 3hi5L1 SER 175 HB2 0.11 -0.03 -0.01 -0.04 3.95 3.97 3hi5L1 SER 175 HB3 0.10 -0.01 0.16 -0.04 3.93 4.14 3hi5L1 SER 176 H 0.19 0.63 0.29 -0.55 8.46 9.02 3hi5L1 SER 176 HA 0.21 0.28 0.95 -0.75 4.49 5.18 3hi5L1 SER 176 HB2 0.13 -0.03 -0.01 -0.04 3.95 4.00 3hi5L1 SER 176 HB3 0.37 -0.05 0.02 -0.04 3.93 4.23 3hi5L1 THR 177 H 0.19 0.56 0.26 -0.55 8.28 8.74 3hi5L1 THR 177 HA 0.14 0.28 1.05 -0.75 4.39 5.10 3hi5L1 THR 177 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 3hi5L1 THR 177 HG23 -0.04 -0.00 -0.26 -0.04 1.22 0.88 3hi5L1 LEU 178 H -0.52 0.79 0.29 -0.55 8.37 8.39 3hi5L1 LEU 178 HA -0.43 0.18 0.95 -0.75 4.35 4.30 3hi5L1 LEU 178 HB2 -2.41 -0.05 0.01 -0.04 1.64 -0.85 3hi5L1 LEU 178 HB3 -1.16 -0.03 0.17 -0.04 1.64 0.58 3hi5L1 LEU 178 HG -0.33 0.09 -0.30 -0.04 1.64 1.06 3hi5L1 LEU 178 HD13 -0.32 -0.00 -0.17 -0.04 0.93 0.40 3hi5L1 LEU 178 HD23 -0.24 -0.02 -0.13 -0.04 0.89 0.46 3hi5L1 THR 179 H -0.16 0.67 0.33 -0.55 8.28 8.58 3hi5L1 THR 179 HA -0.14 0.26 1.18 -0.75 4.39 4.93 3hi5L1 THR 179 HB -0.07 0.01 0.11 -0.04 4.32 4.34 3hi5L1 THR 179 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.95 3hi5L1 LEU 180 H -0.10 0.79 0.38 -0.55 8.37 8.90 3hi5L1 LEU 180 HA -0.02 0.11 0.71 -0.75 4.35 4.41 3hi5L1 LEU 180 HB2 0.06 0.10 -0.01 -0.04 1.64 1.75 3hi5L1 LEU 180 HB3 0.07 -0.17 0.11 -0.04 1.64 1.61 3hi5L1 LEU 180 HG -0.03 -0.01 -0.40 -0.04 1.64 1.16 3hi5L1 LEU 180 HD13 0.26 -0.01 -0.21 -0.04 0.93 0.94 3hi5L1 LEU 180 HD23 -0.02 0.06 -0.07 -0.04 0.89 0.81 3hi5L1 SER 181 H 0.03 0.05 0.17 -0.55 8.46 8.16 3hi5L1 SER 181 HA -0.00 0.26 0.85 -0.75 4.49 4.84 3hi5L1 SER 181 HB2 0.03 0.07 0.27 -0.04 3.95 4.27 3hi5L1 SER 181 HB3 0.02 0.11 0.19 -0.04 3.93 4.21 3hi5L1 LYS 182 H 0.03 0.57 0.11 -0.55 8.42 8.57 3hi5L1 LYS 182 HA 0.13 0.10 0.43 -0.75 4.32 4.22 3hi5L1 LYS 182 HB2 0.03 0.06 -0.03 -0.04 1.87 1.89 3hi5L1 LYS 182 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 3hi5L1 LYS 182 HG2 0.12 -0.05 0.05 -0.04 1.46 1.54 3hi5L1 LYS 182 HG3 0.05 0.01 -0.02 -0.04 1.46 1.47 3hi5L1 LYS 182 HD2 0.03 0.14 0.05 -0.04 1.69 1.86 3hi5L1 LYS 182 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 3hi5L1 LYS 182 HE2 0.07 -0.06 -0.03 -0.04 2.99 2.92 3hi5L1 LYS 182 HE3 0.04 0.01 -0.15 -0.04 2.99 2.84 3hi5L1 ALA 183 H 0.07 0.02 -0.26 -0.55 8.40 7.69 3hi5L1 ALA 183 HA 0.07 0.18 0.46 -0.75 4.34 4.29 3hi5L1 ALA 183 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3hi5L1 ASP 184 H 0.09 0.09 0.04 -0.55 8.40 8.08 3hi5L1 ASP 184 HA 0.21 0.08 0.28 -0.75 4.63 4.45 3hi5L1 ASP 184 HB2 0.09 -0.04 0.13 -0.04 2.71 2.85 3hi5L1 ASP 184 HB3 0.08 0.04 0.01 -0.04 2.70 2.79 3hi5L1 TYR 185 H 0.23 0.04 -0.92 -0.55 8.29 7.09 3hi5L1 TYR 185 HA 0.25 0.03 0.36 -0.75 4.56 4.44 3hi5L1 TYR 185 HB2 0.03 0.04 -0.03 -0.04 3.06 3.06 3hi5L1 TYR 185 HB3 0.04 -0.00 0.02 -0.04 2.98 2.99 3hi5L1 TYR 185 HD2 -0.07 -0.01 -0.12 -0.04 7.15 6.91 3hi5L1 TYR 185 HE2 -0.36 -0.02 -0.08 -0.04 6.85 6.34 3hi5L1 GLU 186 H 0.16 0.58 0.04 -0.55 8.60 8.82 3hi5L1 GLU 186 HA -0.10 0.04 0.49 -0.75 4.29 3.96 3hi5L1 GLU 186 HB2 0.06 0.08 0.18 -0.04 2.09 2.37 3hi5L1 GLU 186 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3hi5L1 GLU 186 HG2 0.08 -0.05 0.05 -0.04 2.34 2.38 3hi5L1 GLU 186 HG3 0.18 0.03 0.12 -0.04 2.34 2.62 3hi5L1 LYS 187 H 0.07 0.23 -0.53 -0.55 8.42 7.64 3hi5L1 LYS 187 HA -0.06 0.10 0.59 -0.75 4.32 4.20 3hi5L1 LYS 187 HB2 0.03 -0.00 -0.03 -0.04 1.87 1.82 3hi5L1 LYS 187 HB3 -0.15 -0.06 -0.00 -0.04 1.79 1.54 3hi5L1 LYS 187 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.33 3hi5L1 LYS 187 HG3 0.01 0.02 -0.13 -0.04 1.46 1.32 3hi5L1 LYS 187 HD2 0.04 -0.08 -0.31 -0.04 1.69 1.29 3hi5L1 LYS 187 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.53 3hi5L1 LYS 187 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 3hi5L1 LYS 187 HE3 0.02 0.03 -0.07 -0.04 2.99 2.92 3hi5L1 HIS 188 H 0.12 0.32 -0.17 -0.55 8.41 8.13 3hi5L1 HIS 188 HA -0.09 0.12 0.83 -0.75 4.63 4.74 3hi5L1 HIS 188 HB2 -0.10 0.15 0.07 -0.04 3.26 3.33 3hi5L1 HIS 188 HB3 -0.31 -0.23 0.04 -0.04 3.20 2.65 3hi5L1 HIS 188 HD2 0.01 0.29 0.11 -0.04 6.97 7.34 3hi5L1 HIS 188 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 3hi5L1 LYS 189 H -0.12 -0.05 0.15 -0.55 8.42 7.84 3hi5L1 LYS 189 HA -0.01 0.31 0.95 -0.75 4.32 4.82 3hi5L1 LYS 189 HB2 -0.05 0.08 -0.04 -0.04 1.87 1.82 3hi5L1 LYS 189 HB3 -0.07 -0.11 0.17 -0.04 1.79 1.74 3hi5L1 LYS 189 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.37 3hi5L1 LYS 189 HG3 -0.01 -0.09 -0.07 -0.04 1.46 1.25 3hi5L1 LYS 189 HD2 -0.00 0.12 0.04 -0.04 1.69 1.80 3hi5L1 LYS 189 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 3hi5L1 LYS 189 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 3hi5L1 LYS 189 HE3 0.03 0.05 0.00 -0.04 2.99 3.03 3hi5L1 VAL 190 H -0.18 0.01 0.24 -0.55 8.24 7.76 3hi5L1 VAL 190 HA -0.13 0.28 0.84 -0.75 4.13 4.37 3hi5L1 VAL 190 HB -0.11 -0.16 0.19 -0.04 2.12 1.99 3hi5L1 VAL 190 HG13 -0.06 0.02 -0.21 -0.04 0.97 0.67 3hi5L1 VAL 190 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 3hi5L1 TYR 191 H -0.26 0.70 0.35 -0.55 8.29 8.53 3hi5L1 TYR 191 HA -0.07 0.18 1.00 -0.75 4.56 4.92 3hi5L1 TYR 191 HB2 -1.41 0.03 0.18 -0.04 3.06 1.82 3hi5L1 TYR 191 HB3 -0.08 0.00 -0.04 -0.04 2.98 2.82 3hi5L1 TYR 191 HD2 -0.23 0.06 -0.10 -0.04 7.15 6.85 3hi5L1 TYR 191 HE2 -0.08 0.09 -0.18 -0.04 6.85 6.64 3hi5L1 ALA 192 H 0.11 0.65 0.33 -0.55 8.40 8.95 3hi5L1 ALA 192 HA 0.07 0.27 1.02 -0.75 4.34 4.94 3hi5L1 ALA 192 HB3 -0.00 -0.02 -0.11 -0.04 1.41 1.23 3hi5L1 CYS 193 H -0.06 0.92 0.35 -0.55 8.50 9.15 3hi5L1 CYS 193 HA -0.64 0.18 0.85 -0.75 4.58 4.22 3hi5L1 CYS 193 HB2 -0.80 -0.01 -0.05 -0.04 2.97 2.07 3hi5L1 CYS 193 HB3 -0.26 -0.02 0.15 -0.04 2.97 2.80 3hi5L1 GLU 194 H -0.27 0.84 0.21 -0.55 8.60 8.83 3hi5L1 GLU 194 HA -0.13 0.29 0.99 -0.75 4.29 4.69 3hi5L1 GLU 194 HB2 -0.08 -0.05 -0.14 -0.04 2.09 1.78 3hi5L1 GLU 194 HB3 -0.10 -0.04 0.08 -0.04 1.99 1.89 3hi5L1 GLU 194 HG2 -0.08 -0.01 -0.35 -0.04 2.34 1.86 3hi5L1 GLU 194 HG3 -0.07 0.04 -0.23 -0.04 2.34 2.04 3hi5L1 VAL 195 H -0.13 0.85 0.33 -0.55 8.24 8.75 3hi5L1 VAL 195 HA -0.16 0.29 0.91 -0.75 4.13 4.42 3hi5L1 VAL 195 HB -0.16 -0.01 0.14 -0.04 2.12 2.05 3hi5L1 VAL 195 HG13 -0.21 -0.02 -0.23 -0.04 0.97 0.47 3hi5L1 VAL 195 HG23 -0.22 -0.00 -0.24 -0.04 0.95 0.45 3hi5L1 THR 196 H -0.10 0.71 0.41 -0.55 8.28 8.75 3hi5L1 THR 196 HA -0.05 0.14 0.92 -0.75 4.39 4.65 3hi5L1 THR 196 HB -0.06 -0.09 0.16 -0.04 4.32 4.29 3hi5L1 THR 196 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.03 3hi5L1 HIS 197 H -0.00 0.40 0.19 -0.55 8.41 8.45 3hi5L1 HIS 197 HA -0.09 0.19 0.58 -0.75 4.63 4.55 3hi5L1 HIS 197 HB2 -0.21 0.10 -0.23 -0.04 3.26 2.87 3hi5L1 HIS 197 HB3 -0.11 -0.06 -0.04 -0.04 3.20 2.94 3hi5L1 HIS 197 HD2 -0.18 0.14 -0.05 -0.04 6.97 6.84 3hi5L1 HIS 197 HE1 0.13 0.26 -0.26 -0.04 7.75 7.85 3hi5L1 GLN 198 H -0.78 0.25 0.13 -0.55 8.47 7.53 3hi5L1 GLN 198 HA -0.09 0.23 0.54 -0.75 4.36 4.28 3hi5L1 GLN 198 HB2 -0.09 0.03 0.14 -0.04 2.15 2.19 3hi5L1 GLN 198 HB3 -0.18 -0.02 0.09 -0.04 2.02 1.87 3hi5L1 GLN 198 HG2 -0.35 0.01 0.09 -0.04 2.40 2.10 3hi5L1 GLN 198 HG3 -0.14 0.05 -0.16 -0.04 2.39 2.09 3hi5L1 GLN 198 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 3hi5L1 GLN 198 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 3hi5L1 GLY 199 H 0.34 0.02 -0.31 -0.55 8.43 7.94 3hi5L1 GLY 199 HA2 0.10 0.13 0.58 -0.51 4.01 4.31 3hi5L1 GLY 199 HA3 0.23 -0.04 0.17 -0.51 4.01 3.87 3hi5L1 LEU 200 H 0.08 0.21 -0.29 -0.55 8.37 7.82 3hi5L1 LEU 200 HA 0.01 0.12 0.81 -0.75 4.35 4.54 3hi5L1 LEU 200 HB2 -0.00 0.01 0.05 -0.04 1.64 1.66 3hi5L1 LEU 200 HB3 -0.02 0.10 0.09 -0.04 1.64 1.78 3hi5L1 LEU 200 HG 0.03 -0.17 -0.08 -0.04 1.64 1.38 3hi5L1 LEU 200 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3hi5L1 LEU 200 HD23 -0.04 0.06 -0.06 -0.04 0.89 0.81 3hi5L1 SER 201 H -0.00 0.14 0.11 -0.55 8.46 8.16 3hi5L1 SER 201 HA -0.01 0.15 0.54 -0.75 4.49 4.42 3hi5L1 SER 201 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 3hi5L1 SER 201 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 3hi5L1 SER 202 H -0.02 0.15 -0.17 -0.55 8.46 7.88 3hi5L1 SER 202 HA -0.02 0.12 0.27 -0.75 4.49 4.10 3hi5L1 SER 202 HB2 -0.02 0.02 0.10 -0.04 3.95 4.00 3hi5L1 SER 202 HB3 -0.02 0.09 -0.06 -0.04 3.93 3.90 3hi5L1 PRO 203 HA -0.05 0.23 0.52 -0.51 4.44 4.62 3hi5L1 PRO 203 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 3hi5L1 PRO 203 HB3 -0.05 0.02 -0.13 -0.04 2.02 1.81 3hi5L1 PRO 203 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 3hi5L1 PRO 203 HG3 -0.04 0.01 0.00 -0.04 2.03 1.96 3hi5L1 PRO 203 HD2 -0.03 0.10 0.17 -0.04 3.68 3.89 3hi5L1 PRO 203 HD3 -0.03 0.14 0.08 -0.04 3.65 3.80 3hi5L1 VAL 204 H -0.07 0.40 0.38 -0.55 8.24 8.39 3hi5L1 VAL 204 HA -0.06 0.11 0.81 -0.75 4.13 4.24 3hi5L1 VAL 204 HB -0.10 -0.03 0.20 -0.04 2.12 2.14 3hi5L1 VAL 204 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.67 3hi5L1 VAL 204 HG23 -0.06 0.03 0.08 -0.04 0.95 0.95 3hi5L1 THR 205 H -0.06 0.22 0.14 -0.55 8.28 8.04 3hi5L1 THR 205 HA -0.09 0.39 1.04 -0.75 4.39 4.97 3hi5L1 THR 205 HB -0.04 -0.02 0.05 -0.04 4.32 4.27 3hi5L1 THR 205 HG23 -0.04 -0.02 -0.32 -0.04 1.22 0.80 3hi5L1 LYS 206 H -0.09 0.60 0.25 -0.55 8.42 8.62 3hi5L1 LYS 206 HA -0.02 0.15 0.85 -0.75 4.32 4.54 3hi5L1 LYS 206 HB2 -0.09 0.01 0.04 -0.04 1.87 1.79 3hi5L1 LYS 206 HB3 0.00 -0.01 -0.10 -0.04 1.79 1.64 3hi5L1 LYS 206 HG2 -0.09 -0.00 -0.12 -0.04 1.46 1.21 3hi5L1 LYS 206 HG3 -0.12 0.00 -0.35 -0.04 1.46 0.95 3hi5L1 LYS 206 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 3hi5L1 LYS 206 HD3 -0.00 0.01 0.13 -0.04 1.68 1.77 3hi5L1 LYS 206 HE2 -0.06 -0.03 0.06 -0.04 2.99 2.93 3hi5L1 LYS 206 HE3 -0.09 0.24 0.13 -0.04 2.99 3.23 3hi5L1 SER 207 H 0.05 0.27 0.16 -0.55 8.46 8.39 3hi5L1 SER 207 HA 0.14 0.30 0.76 -0.75 4.49 4.93 3hi5L1 SER 207 HB2 -0.00 0.01 -0.15 -0.04 3.95 3.76 3hi5L1 SER 207 HB3 0.01 -0.07 -0.27 -0.04 3.93 3.57 3hi5L1 PHE 208 H -0.10 0.50 0.29 -0.55 8.34 8.48 3hi5L1 PHE 208 HA 0.07 0.10 0.48 -0.75 4.62 4.51 3hi5L1 PHE 208 HB2 0.08 0.07 0.08 -0.04 3.15 3.34 3hi5L1 PHE 208 HB3 0.08 0.05 -0.03 -0.04 3.06 3.12 3hi5L1 PHE 208 HD2 0.14 0.06 -0.36 -0.04 7.28 7.07 3hi5L1 PHE 208 HE2 0.12 0.00 -0.14 -0.04 7.38 7.32 3hi5L1 PHE 208 HZ -0.14 -0.00 -0.05 -0.04 7.32 7.08 3hi5L1 ASN 209 H 0.18 0.18 0.12 -0.55 8.53 8.46 3hi5L1 ASN 209 HA 0.02 0.23 0.95 -0.75 4.76 5.20 3hi5L1 ASN 209 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 3hi5L1 ASN 209 HB3 0.05 0.07 -0.02 -0.04 2.79 2.85 3hi5L1 ASN 209 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.94 3hi5L1 ASN 209 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 3hi5L1 ARG 210 H 0.13 0.59 0.27 -0.55 8.46 8.90 3hi5L1 ARG 210 HA 0.34 -0.02 0.45 -0.75 4.34 4.35 3hi5L1 ARG 210 HB2 0.15 0.02 0.13 -0.04 1.90 2.16 3hi5L1 ARG 210 HB3 0.05 0.07 0.23 -0.04 1.80 2.11 3hi5L1 ARG 210 HG2 0.04 -0.04 -0.14 -0.04 1.67 1.48 3hi5L1 ARG 210 HG3 0.10 -0.07 0.01 -0.04 1.67 1.66 3hi5L1 ARG 210 HD2 -0.29 -0.11 -0.08 -0.04 3.22 2.70 3hi5L1 ARG 210 HD3 -1.24 0.02 -0.07 -0.04 3.22 1.88 3hi5L1 GLY 211 H 0.14 0.12 0.13 -0.55 8.43 8.28 3hi5L1 GLY 211 HA2 0.07 0.01 0.21 -0.51 4.01 3.78 3hi5L1 GLY 211 HA3 0.06 0.15 0.41 -0.51 4.01 4.11