============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 2 1.000 -47.987 31.393 -14.135 -99.200 -91.000 PHE 56 1.000 -39.133 31.409 -8.977 -99.200 -91.000 TYR 59 0.840 -39.966 35.288 -9.793 -99.200 -91.000 HIS 62 0.900 -52.592 40.191 -13.700 -99.200 -91.000 HIS 87 0.900 -35.641 27.501 -18.174 -99.200 -91.000 TYR 106 0.840 -43.663 15.119 -18.184 -99.200 -91.000 HIS 137 0.900 -28.684 17.688 17.295 -99.200 -91.000 HIS 151 0.900 -50.236 8.744 20.920 -99.200 -91.000 PHE 163 1.000 -39.808 21.037 22.212 -99.200 -91.000 HIS 164 0.900 -37.825 16.804 28.595 -99.200 -91.000 PHE 195 1.000 -49.252 18.723 17.968 -99.200 -91.000 TYR 199 0.840 -51.565 11.127 9.909 -99.200 -91.000 PHE 221 1.000 -54.825 25.601 21.804 -99.200 -91.000 HIS 226 0.900 -44.161 29.593 11.056 -99.200 -91.000 TYR 227 0.840 -38.388 22.427 8.920 -99.200 -91.000 TYR 238 0.840 -45.132 19.273 6.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi8C1 MET 1 HA -0.12 -0.11 0.02 -0.75 4.52 3.55 3hi8C1 MET 1 HB2 -0.08 0.03 -0.03 -0.04 2.15 2.03 3hi8C1 MET 1 HB3 -0.05 0.01 -0.20 -0.04 2.03 1.75 3hi8C1 MET 1 HG2 0.03 -0.14 0.08 -0.04 2.63 2.57 3hi8C1 MET 1 HG3 -0.00 -0.10 0.07 -0.04 2.56 2.48 3hi8C1 MET 1 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 3hi8C1 PHE 2 H 0.12 0.00 0.04 -0.55 8.34 7.95 3hi8C1 PHE 2 HA -0.01 0.50 0.91 -0.75 4.62 5.26 3hi8C1 PHE 2 HB2 -0.03 -0.08 0.12 -0.04 3.15 3.12 3hi8C1 PHE 2 HB3 -0.06 -0.02 0.02 -0.04 3.06 2.96 3hi8C1 PHE 2 HD2 0.00 -0.11 -0.09 -0.04 7.28 7.04 3hi8C1 PHE 2 HE2 0.02 0.11 -0.03 -0.04 7.38 7.43 3hi8C1 PHE 2 HZ 0.02 -0.11 0.13 -0.04 7.32 7.32 3hi8C1 LYS 3 H 0.03 0.01 0.13 -0.55 8.42 8.04 3hi8C1 LYS 3 HA 0.07 0.11 0.57 -0.75 4.32 4.32 3hi8C1 LYS 3 HB2 0.03 -0.13 0.14 -0.04 1.87 1.86 3hi8C1 LYS 3 HB3 0.06 0.00 -0.13 -0.04 1.79 1.68 3hi8C1 LYS 3 HG2 0.02 0.00 -0.09 -0.04 1.46 1.35 3hi8C1 LYS 3 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 3hi8C1 LYS 3 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 3hi8C1 LYS 3 HD3 0.05 -0.01 -0.10 -0.04 1.68 1.57 3hi8C1 LYS 3 HE2 0.09 -0.01 -0.10 -0.04 2.99 2.92 3hi8C1 LYS 3 HE3 0.13 0.01 -0.14 -0.04 2.99 2.96 3hi8C1 ALA 4 H 0.04 0.12 0.34 -0.55 8.40 8.36 3hi8C1 ALA 4 HA -0.07 0.49 1.16 -0.75 4.34 5.17 3hi8C1 ALA 4 HB3 -0.48 -0.01 -0.11 -0.04 1.41 0.77 3hi8C1 ILE 5 H 0.06 0.10 0.21 -0.55 8.25 8.07 3hi8C1 ILE 5 HA -0.42 0.29 0.72 -0.75 4.18 4.02 3hi8C1 ILE 5 HB 0.02 -0.28 0.33 -0.04 1.89 1.92 3hi8C1 ILE 5 HG12 0.02 0.03 -0.12 -0.04 1.49 1.39 3hi8C1 ILE 5 HG13 0.08 -0.07 0.09 -0.04 1.21 1.27 3hi8C1 ILE 5 HG23 -0.14 0.01 -0.04 -0.04 0.93 0.73 3hi8C1 ILE 5 HD13 0.10 0.02 -0.04 -0.04 0.88 0.93 3hi8C1 VAL 6 H -0.07 0.58 0.38 -0.55 8.24 8.58 3hi8C1 VAL 6 HA 0.05 0.32 1.34 -0.75 4.13 5.09 3hi8C1 VAL 6 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 3hi8C1 VAL 6 HG13 -0.03 0.06 -0.07 -0.04 0.97 0.89 3hi8C1 VAL 6 HG23 0.35 0.05 -0.30 -0.04 0.95 1.02 3hi8C1 SER 7 H -0.05 0.35 0.30 -0.55 8.46 8.51 3hi8C1 SER 7 HA -0.02 0.09 0.59 -0.75 4.49 4.40 3hi8C1 SER 7 HB2 -0.04 0.09 0.19 -0.04 3.95 4.15 3hi8C1 SER 7 HB3 -0.05 -0.06 0.20 -0.04 3.93 3.98 3hi8C1 ALA 8 H -0.02 1.50 0.76 -0.55 8.40 10.09 3hi8C1 ALA 8 HA -0.02 -0.06 0.41 -0.75 4.34 3.92 3hi8C1 ALA 8 HB3 -0.01 0.41 0.44 -0.04 1.41 2.20 3hi8C1 ALA 9 H -0.02 0.19 -0.29 -0.55 8.40 7.73 3hi8C1 ALA 9 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3hi8C1 ALA 9 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 3hi8C1 THR 10 H -0.04 0.88 -0.31 -0.55 8.28 8.27 3hi8C1 THR 10 HA -0.05 0.03 0.65 -0.75 4.39 4.27 3hi8C1 THR 10 HB -0.06 0.10 0.00 -0.04 4.32 4.33 3hi8C1 THR 10 HG23 -0.10 -0.02 0.10 -0.04 1.22 1.16 3hi8C1 LEU 11 H -0.03 0.56 -0.28 -0.55 8.37 8.07 3hi8C1 LEU 11 HA -0.02 0.07 0.46 -0.75 4.35 4.10 3hi8C1 LEU 11 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.55 3hi8C1 LEU 11 HB3 -0.02 0.19 0.12 -0.04 1.64 1.89 3hi8C1 LEU 11 HG -0.03 0.03 -0.39 -0.04 1.64 1.21 3hi8C1 LEU 11 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.74 3hi8C1 LEU 11 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 3hi8C1 ARG 12 H -0.02 0.20 -0.06 -0.55 8.46 8.02 3hi8C1 ARG 12 HA -0.03 0.12 0.41 -0.75 4.34 4.09 3hi8C1 ARG 12 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 3hi8C1 ARG 12 HB3 -0.02 0.04 -0.00 -0.04 1.80 1.77 3hi8C1 ARG 12 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.59 3hi8C1 ARG 12 HG3 -0.02 0.04 -0.05 -0.04 1.67 1.59 3hi8C1 ARG 12 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.13 3hi8C1 ARG 12 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 3hi8C1 ASP 13 H -0.03 0.15 -0.34 -0.55 8.40 7.63 3hi8C1 ASP 13 HA -0.03 0.11 0.23 -0.75 4.63 4.19 3hi8C1 ASP 13 HB2 -0.04 -0.04 -0.09 -0.04 2.71 2.50 3hi8C1 ASP 13 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 3hi8C1 ALA 14 H -0.03 0.29 -0.34 -0.55 8.40 7.78 3hi8C1 ALA 14 HA -0.03 0.04 0.38 -0.75 4.34 3.97 3hi8C1 ALA 14 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3hi8C1 LEU 15 H -0.02 0.47 -0.15 -0.55 8.37 8.13 3hi8C1 LEU 15 HA -0.02 0.07 0.52 -0.75 4.35 4.17 3hi8C1 LEU 15 HB2 -0.03 0.10 -0.07 -0.04 1.64 1.60 3hi8C1 LEU 15 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 3hi8C1 LEU 15 HG -0.03 0.28 0.03 -0.04 1.64 1.88 3hi8C1 LEU 15 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3hi8C1 LEU 15 HD23 -0.02 -0.06 -0.25 -0.04 0.89 0.52 3hi8C1 ASP 16 H -0.02 0.30 -0.40 -0.55 8.40 7.74 3hi8C1 ASP 16 HA -0.01 0.10 0.62 -0.75 4.63 4.59 3hi8C1 ASP 16 HB2 -0.02 0.22 0.10 -0.04 2.71 2.97 3hi8C1 ASP 16 HB3 -0.01 -0.04 -0.08 -0.04 2.70 2.53 3hi8C1 SER 17 H -0.00 0.27 -0.12 -0.55 8.46 8.06 3hi8C1 SER 17 HA 0.10 0.10 0.34 -0.75 4.49 4.28 3hi8C1 SER 17 HB2 -0.03 0.03 0.12 -0.04 3.95 4.03 3hi8C1 SER 17 HB3 -0.04 -0.04 -0.06 -0.04 3.93 3.75 3hi8C1 VAL 18 H -0.01 0.19 -0.15 -0.55 8.24 7.72 3hi8C1 VAL 18 HA 0.02 0.09 0.39 -0.75 4.13 3.88 3hi8C1 VAL 18 HB -0.01 -0.05 0.00 -0.04 2.12 2.02 3hi8C1 VAL 18 HG13 -0.05 0.02 0.01 -0.04 0.97 0.91 3hi8C1 VAL 18 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.67 3hi8C1 SER 19 H 0.02 0.09 -0.67 -0.55 8.46 7.35 3hi8C1 SER 19 HA 0.01 0.23 0.36 -0.75 4.49 4.34 3hi8C1 SER 19 HB2 0.00 -0.06 0.07 -0.04 3.95 3.91 3hi8C1 SER 19 HB3 0.00 0.01 0.17 -0.04 3.93 4.06 3hi8C1 VAL 20 H 0.04 0.37 -0.24 -0.55 8.24 7.87 3hi8C1 VAL 20 HA 0.02 -0.03 0.31 -0.75 4.13 3.68 3hi8C1 VAL 20 HB 0.10 0.17 -0.02 -0.04 2.12 2.33 3hi8C1 VAL 20 HG13 0.04 -0.05 -0.30 -0.04 0.97 0.61 3hi8C1 VAL 20 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.94 3hi8C1 LEU 21 H 0.07 0.71 -0.46 -0.55 8.37 8.13 3hi8C1 LEU 21 HA 0.09 0.10 0.98 -0.75 4.35 4.77 3hi8C1 LEU 21 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 3hi8C1 LEU 21 HB3 0.08 -0.18 0.09 -0.04 1.64 1.59 3hi8C1 LEU 21 HG 0.16 0.04 -0.17 -0.04 1.64 1.62 3hi8C1 LEU 21 HD13 0.16 0.00 -0.18 -0.04 0.93 0.87 3hi8C1 LEU 21 HD23 0.18 0.02 -0.19 -0.04 0.89 0.85 3hi8C1 VAL 22 H 0.03 0.83 0.12 -0.55 8.24 8.67 3hi8C1 VAL 22 HA 0.02 0.22 1.07 -0.75 4.13 4.69 3hi8C1 VAL 22 HB 0.01 -0.13 0.04 -0.04 2.12 2.00 3hi8C1 VAL 22 HG13 0.01 -0.00 -0.35 -0.04 0.97 0.59 3hi8C1 VAL 22 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 3hi8C1 ASP 23 H 0.01 0.04 0.14 -0.55 8.40 8.04 3hi8C1 ASP 23 HA 0.01 0.30 0.80 -0.75 4.63 4.98 3hi8C1 ASP 23 HB2 0.01 -0.05 -0.00 -0.04 2.71 2.62 3hi8C1 ASP 23 HB3 0.01 -0.01 0.03 -0.04 2.70 2.68 3hi8C1 GLU 24 H 0.01 0.04 0.11 -0.55 8.60 8.21 3hi8C1 GLU 24 HA 0.00 0.06 0.90 -0.75 4.29 4.49 3hi8C1 GLU 24 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 3hi8C1 GLU 24 HB3 0.00 0.03 -0.10 -0.04 1.99 1.89 3hi8C1 GLU 24 HG2 0.00 0.03 -0.05 -0.04 2.34 2.29 3hi8C1 GLU 24 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.11 3hi8C1 CYS 25 H -0.01 0.34 0.32 -0.55 8.50 8.60 3hi8C1 CYS 25 HA -0.01 0.21 0.93 -0.75 4.58 4.95 3hi8C1 CYS 25 HB2 -0.02 -0.09 0.16 -0.04 2.97 2.99 3hi8C1 CYS 25 HB3 -0.02 0.09 -0.14 -0.04 2.97 2.85 3hi8C1 LYS 26 H -0.01 0.23 0.19 -0.55 8.42 8.27 3hi8C1 LYS 26 HA -0.01 0.05 0.91 -0.75 4.32 4.51 3hi8C1 LYS 26 HB2 -0.01 0.01 0.19 -0.04 1.87 2.02 3hi8C1 LYS 26 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 3hi8C1 LYS 26 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 3hi8C1 LYS 26 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 3hi8C1 LYS 26 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3hi8C1 LYS 26 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 3hi8C1 LYS 26 HE2 -0.00 0.50 0.21 -0.04 2.99 3.66 3hi8C1 LYS 26 HE3 -0.00 -0.34 0.17 -0.04 2.99 2.78 3hi8C1 ILE 27 H -0.03 3.28 0.82 -0.55 8.25 11.76 3hi8C1 ILE 27 HA -0.04 0.20 1.18 -0.75 4.18 4.76 3hi8C1 ILE 27 HB -0.08 -0.07 0.11 -0.04 1.89 1.81 3hi8C1 ILE 27 HG12 -0.04 0.03 -0.34 -0.04 1.49 1.10 3hi8C1 ILE 27 HG13 -0.04 -0.01 -0.28 -0.04 1.21 0.85 3hi8C1 ILE 27 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.62 3hi8C1 ILE 27 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 3hi8C1 ARG 28 H -0.04 0.50 0.26 -0.55 8.46 8.62 3hi8C1 ARG 28 HA -0.04 0.11 0.98 -0.75 4.34 4.64 3hi8C1 ARG 28 HB2 -0.02 0.02 -0.07 -0.04 1.90 1.79 3hi8C1 ARG 28 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 3hi8C1 ARG 28 HG2 0.00 -0.04 -0.26 -0.04 1.67 1.33 3hi8C1 ARG 28 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.55 3hi8C1 ARG 28 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.14 3hi8C1 ARG 28 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 3hi8C1 LEU 29 H -0.08 0.33 0.04 -0.55 8.37 8.13 3hi8C1 LEU 29 HA -0.03 0.02 0.96 -0.75 4.35 4.54 3hi8C1 LEU 29 HB2 -0.41 0.26 0.21 -0.04 1.64 1.66 3hi8C1 LEU 29 HB3 -0.14 -0.00 -0.01 -0.04 1.64 1.45 3hi8C1 LEU 29 HG -0.25 -0.04 -0.19 -0.04 1.64 1.12 3hi8C1 LEU 29 HD13 -0.35 0.01 -0.13 -0.04 0.93 0.42 3hi8C1 LEU 29 HD23 -1.09 -0.00 -0.06 -0.04 0.89 -0.31 3hi8C1 ASN 30 H 0.06 0.42 0.30 -0.55 8.53 8.76 3hi8C1 ASN 30 HA 0.05 0.11 0.76 -0.75 4.76 4.92 3hi8C1 ASN 30 HB2 0.04 0.14 0.13 -0.04 2.88 3.16 3hi8C1 ASN 30 HB3 0.03 -0.15 0.11 -0.04 2.79 2.74 3hi8C1 ASN 30 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 3hi8C1 ASN 30 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3hi8C1 GLU 31 H 0.02 0.10 0.12 -0.55 8.60 8.29 3hi8C1 GLU 31 HA 0.07 0.14 0.18 -0.75 4.29 3.93 3hi8C1 GLU 31 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 3hi8C1 GLU 31 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 3hi8C1 GLU 31 HG2 -0.07 0.06 0.05 -0.04 2.34 2.35 3hi8C1 GLU 31 HG3 -0.04 0.04 -0.10 -0.04 2.34 2.21 3hi8C1 GLU 32 H 0.08 -0.02 -0.31 -0.55 8.60 7.81 3hi8C1 GLU 32 HA 0.11 0.20 0.92 -0.75 4.29 4.77 3hi8C1 GLU 32 HB2 0.07 0.01 -0.01 -0.04 2.09 2.12 3hi8C1 GLU 32 HB3 0.08 -0.02 0.05 -0.04 1.99 2.06 3hi8C1 GLU 32 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 3hi8C1 GLU 32 HG3 0.04 0.06 -0.13 -0.04 2.34 2.27 3hi8C1 SER 33 H 0.14 0.15 0.01 -0.55 8.46 8.21 3hi8C1 SER 33 HA 0.31 0.06 0.22 -0.75 4.49 4.33 3hi8C1 SER 33 HB2 0.08 0.06 -0.02 -0.04 3.95 4.03 3hi8C1 SER 33 HB3 0.10 -0.15 -0.25 -0.04 3.93 3.58 3hi8C1 LEU 34 H 0.14 0.20 0.12 -0.55 8.37 8.28 3hi8C1 LEU 34 HA 0.03 0.05 1.22 -0.75 4.35 4.89 3hi8C1 LEU 34 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.59 3hi8C1 LEU 34 HB3 -0.06 -0.03 0.16 -0.04 1.64 1.67 3hi8C1 LEU 34 HG 0.11 -0.05 0.04 -0.04 1.64 1.70 3hi8C1 LEU 34 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 3hi8C1 LEU 34 HD23 0.05 -0.03 -0.31 -0.04 0.89 0.56 3hi8C1 SER 35 H -0.00 0.42 0.35 -0.55 8.46 8.68 3hi8C1 SER 35 HA -0.01 -0.01 0.89 -0.75 4.49 4.61 3hi8C1 SER 35 HB2 -0.01 0.27 0.35 -0.04 3.95 4.51 3hi8C1 SER 35 HB3 0.00 -0.15 0.18 -0.04 3.93 3.92 3hi8C1 ILE 36 H -0.03 0.94 0.49 -0.55 8.25 9.10 3hi8C1 ILE 36 HA -0.03 0.14 0.81 -0.75 4.18 4.35 3hi8C1 ILE 36 HB -0.04 -0.03 0.07 -0.04 1.89 1.84 3hi8C1 ILE 36 HG12 -0.03 -0.08 -0.64 -0.04 1.49 0.70 3hi8C1 ILE 36 HG13 -0.03 -0.00 -0.12 -0.04 1.21 1.01 3hi8C1 ILE 36 HG23 -0.04 0.02 0.04 -0.04 0.93 0.91 3hi8C1 ILE 36 HD13 -0.04 0.03 0.16 -0.04 0.88 0.99 3hi8C1 ARG 37 H -0.03 0.17 0.14 -0.55 8.46 8.18 3hi8C1 ARG 37 HA -0.06 0.17 0.49 -0.75 4.34 4.18 3hi8C1 ARG 37 HB2 -0.05 -0.06 0.25 -0.04 1.90 2.00 3hi8C1 ARG 37 HB3 -0.03 -0.04 -0.39 -0.04 1.80 1.30 3hi8C1 ARG 37 HG2 -0.03 0.02 -0.29 -0.04 1.67 1.34 3hi8C1 ARG 37 HG3 -0.03 -0.03 -0.28 -0.04 1.67 1.28 3hi8C1 ARG 37 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.06 3hi8C1 ARG 37 HD3 -0.02 0.11 -0.30 -0.04 3.22 2.97 3hi8C1 ALA 38 H -0.04 0.24 0.19 -0.55 8.40 8.24 3hi8C1 ALA 38 HA -0.02 0.17 0.70 -0.75 4.34 4.43 3hi8C1 ALA 38 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3hi8C1 VAL 39 H -0.01 0.20 0.17 -0.55 8.24 8.06 3hi8C1 VAL 39 HA -0.01 0.32 0.93 -0.75 4.13 4.62 3hi8C1 VAL 39 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 3hi8C1 VAL 39 HG13 -0.01 0.04 -0.08 -0.04 0.97 0.87 3hi8C1 VAL 39 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 3hi8C1 ASP 40 H 0.02 0.35 0.22 -0.55 8.40 8.44 3hi8C1 ASP 40 HA 0.03 0.22 0.38 -0.75 4.63 4.51 3hi8C1 ASP 40 HB2 0.08 0.24 0.28 -0.04 2.71 3.26 3hi8C1 ASP 40 HB3 0.07 0.01 0.18 -0.04 2.70 2.91 3hi8C1 PRO 41 HA 0.01 0.12 0.44 -0.51 4.44 4.50 3hi8C1 PRO 41 HB2 0.04 -0.03 0.18 -0.04 2.28 2.42 3hi8C1 PRO 41 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3hi8C1 PRO 41 HG2 0.03 0.03 0.15 -0.04 2.03 2.20 3hi8C1 PRO 41 HG3 0.02 0.03 0.13 -0.04 2.03 2.16 3hi8C1 PRO 41 HD2 0.03 0.27 0.32 -0.04 3.68 4.26 3hi8C1 PRO 41 HD3 0.02 0.19 0.05 -0.04 3.65 3.87 3hi8C1 ALA 42 H 0.05 0.13 -0.15 -0.55 8.40 7.88 3hi8C1 ALA 42 HA 0.01 0.13 0.41 -0.75 4.34 4.14 3hi8C1 ALA 42 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 3hi8C1 ASN 43 H -0.01 0.63 -0.87 -0.55 8.53 7.73 3hi8C1 ASN 43 HA -0.03 0.05 0.21 -0.75 4.76 4.24 3hi8C1 ASN 43 HB2 -0.02 0.15 -0.07 -0.04 2.88 2.89 3hi8C1 ASN 43 HB3 -0.02 -0.09 0.18 -0.04 2.79 2.83 3hi8C1 ASN 43 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 3hi8C1 ASN 43 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 3hi8C1 VAL 44 H -0.15 0.02 -0.41 -0.55 8.24 7.15 3hi8C1 VAL 44 HA -0.15 0.22 0.94 -0.75 4.13 4.38 3hi8C1 VAL 44 HB -1.18 -0.03 0.28 -0.04 2.12 1.14 3hi8C1 VAL 44 HG13 -0.21 -0.03 0.09 -0.04 0.97 0.78 3hi8C1 VAL 44 HG23 -0.35 0.08 -0.16 -0.04 0.95 0.47 3hi8C1 GLY 45 H -0.05 0.17 -0.29 -0.55 8.43 7.71 3hi8C1 GLY 45 HA2 0.04 0.24 0.49 -0.51 4.01 4.27 3hi8C1 GLY 45 HA3 0.05 0.07 0.47 -0.51 4.01 4.09 3hi8C1 MET 46 H 0.04 0.41 0.24 -0.55 8.47 8.62 3hi8C1 MET 46 HA -0.02 0.29 0.93 -0.75 4.52 4.97 3hi8C1 MET 46 HB2 -0.02 -0.00 -0.15 -0.04 2.15 1.94 3hi8C1 MET 46 HB3 -0.02 -0.02 0.12 -0.04 2.03 2.07 3hi8C1 MET 46 HG2 -0.06 -0.02 -0.32 -0.04 2.63 2.20 3hi8C1 MET 46 HG3 -0.03 -0.01 -0.23 -0.04 2.56 2.25 3hi8C1 MET 46 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 3hi8C1 VAL 47 H -0.12 0.22 0.11 -0.55 8.24 7.90 3hi8C1 VAL 47 HA -0.39 1.64 1.38 -0.75 4.13 6.00 3hi8C1 VAL 47 HB -1.55 0.00 -0.18 -0.04 2.12 0.35 3hi8C1 VAL 47 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.69 3hi8C1 VAL 47 HG23 -0.65 -0.04 -0.34 -0.04 0.95 -0.12 3hi8C1 ASP 48 H -0.15 0.28 0.15 -0.55 8.40 8.12 3hi8C1 ASP 48 HA -0.08 0.13 0.77 -0.75 4.63 4.69 3hi8C1 ASP 48 HB2 -0.05 -0.05 0.12 -0.04 2.71 2.69 3hi8C1 ASP 48 HB3 -0.04 0.04 0.00 -0.04 2.70 2.66 3hi8C1 LEU 49 H -0.07 0.93 0.48 -0.55 8.37 9.17 3hi8C1 LEU 49 HA -0.06 0.14 0.93 -0.75 4.35 4.62 3hi8C1 LEU 49 HB2 -0.05 -0.09 0.25 -0.04 1.64 1.71 3hi8C1 LEU 49 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.58 3hi8C1 LEU 49 HG -0.13 -0.02 -0.16 -0.04 1.64 1.29 3hi8C1 LEU 49 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.81 3hi8C1 LEU 49 HD23 -0.06 0.09 0.11 -0.04 0.89 0.99 3hi8C1 THR 50 H -0.01 0.25 0.15 -0.55 8.28 8.12 3hi8C1 THR 50 HA -0.01 0.11 1.00 -0.75 4.39 4.74 3hi8C1 THR 50 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 3hi8C1 THR 50 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 3hi8C1 LEU 51 H -0.00 0.26 0.04 -0.55 8.37 8.12 3hi8C1 LEU 51 HA -0.04 0.04 0.68 -0.75 4.35 4.27 3hi8C1 LEU 51 HB2 0.02 0.50 0.33 -0.04 1.64 2.45 3hi8C1 LEU 51 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.61 3hi8C1 LEU 51 HG -0.02 -0.04 0.08 -0.04 1.64 1.62 3hi8C1 LEU 51 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3hi8C1 LEU 51 HD23 -0.06 -0.02 0.04 -0.04 0.89 0.82 3hi8C1 ASP 52 H -0.10 0.16 0.16 -0.55 8.40 8.08 3hi8C1 ASP 52 HA 0.02 0.19 0.72 -0.75 4.63 4.81 3hi8C1 ASP 52 HB2 -0.05 0.04 0.02 -0.04 2.71 2.68 3hi8C1 ASP 52 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 3hi8C1 ALA 53 H 0.05 0.07 0.10 -0.55 8.40 8.07 3hi8C1 ALA 53 HA 0.28 0.16 0.51 -0.75 4.34 4.54 3hi8C1 ALA 53 HB3 0.09 0.00 0.11 -0.04 1.41 1.58 3hi8C1 ALA 54 H 0.49 0.16 0.22 -0.55 8.40 8.72 3hi8C1 ALA 54 HA 0.35 0.10 0.38 -0.75 4.34 4.42 3hi8C1 ALA 54 HB3 0.08 0.03 0.06 -0.04 1.41 1.55 3hi8C1 ALA 55 H -0.50 0.27 -0.12 -0.55 8.40 7.50 3hi8C1 ALA 55 HA -0.25 0.08 0.58 -0.75 4.34 4.00 3hi8C1 ALA 55 HB3 -0.63 -0.01 0.10 -0.04 1.41 0.83 3hi8C1 PHE 56 H -0.40 0.07 -0.16 -0.55 8.34 7.30 3hi8C1 PHE 56 HA -0.06 0.31 0.90 -0.75 4.62 5.01 3hi8C1 PHE 56 HB2 -0.05 -0.08 0.10 -0.04 3.15 3.09 3hi8C1 PHE 56 HB3 -0.10 0.00 -0.35 -0.04 3.06 2.56 3hi8C1 PHE 56 HD2 -0.41 -0.01 -0.14 -0.04 7.28 6.68 3hi8C1 PHE 56 HE2 -1.15 0.03 -0.07 -0.04 7.38 6.16 3hi8C1 PHE 56 HZ -0.36 -0.06 -0.06 -0.04 7.32 6.80 3hi8C1 GLU 57 H 0.14 0.22 0.30 -0.55 8.60 8.71 3hi8C1 GLU 57 HA 0.12 0.14 0.47 -0.75 4.29 4.27 3hi8C1 GLU 57 HB2 0.08 -0.08 0.18 -0.04 2.09 2.23 3hi8C1 GLU 57 HB3 0.08 0.01 0.05 -0.04 1.99 2.10 3hi8C1 GLU 57 HG2 0.05 -0.02 0.04 -0.04 2.34 2.36 3hi8C1 GLU 57 HG3 0.05 0.04 0.06 -0.04 2.34 2.45 3hi8C1 SER 58 H 0.26 0.08 -0.04 -0.55 8.46 8.21 3hi8C1 SER 58 HA 0.21 0.13 0.52 -0.75 4.49 4.59 3hi8C1 SER 58 HB2 0.06 -0.02 0.09 -0.04 3.95 4.04 3hi8C1 SER 58 HB3 0.09 0.14 -0.12 -0.04 3.93 4.00 3hi8C1 TYR 59 H -0.01 0.24 0.19 -0.55 8.29 8.16 3hi8C1 TYR 59 HA -0.09 0.04 0.60 -0.75 4.56 4.37 3hi8C1 TYR 59 HB2 -0.20 -0.05 -0.08 -0.04 3.06 2.68 3hi8C1 TYR 59 HB3 -0.45 0.30 0.25 -0.04 2.98 3.04 3hi8C1 TYR 59 HD2 0.03 -0.10 -0.59 -0.04 7.15 6.45 3hi8C1 TYR 59 HE2 0.26 0.10 -0.18 -0.04 6.85 6.99 3hi8C1 GLU 60 H 0.03 -0.01 0.26 -0.55 8.60 8.32 3hi8C1 GLU 60 HA -0.07 0.13 0.79 -0.75 4.29 4.39 3hi8C1 GLU 60 HB2 -0.08 0.09 -0.01 -0.04 2.09 2.05 3hi8C1 GLU 60 HB3 -0.06 0.04 0.09 -0.04 1.99 2.02 3hi8C1 GLU 60 HG2 -0.02 -0.19 -0.22 -0.04 2.34 1.87 3hi8C1 GLU 60 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.21 3hi8C1 ALA 61 H -0.04 0.27 0.22 -0.55 8.40 8.30 3hi8C1 ALA 61 HA -0.35 0.30 0.51 -0.75 4.34 4.05 3hi8C1 ALA 61 HB3 0.23 0.04 -0.22 -0.04 1.41 1.42 3hi8C1 HIS 62 H -0.00 0.40 -0.13 -0.55 8.41 8.13 3hi8C1 HIS 62 HA 0.01 -0.02 0.41 -0.75 4.63 4.28 3hi8C1 HIS 62 HB2 -0.05 0.11 0.01 -0.04 3.26 3.29 3hi8C1 HIS 62 HB3 -0.04 -0.00 0.09 -0.04 3.20 3.20 3hi8C1 HIS 62 HD2 -0.01 0.03 0.08 -0.04 6.97 7.02 3hi8C1 HIS 62 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 3hi8C1 GLY 63 H -0.10 0.04 0.12 -0.55 8.43 7.94 3hi8C1 GLY 63 HA2 0.04 -0.00 0.35 -0.51 4.01 3.89 3hi8C1 GLY 63 HA3 0.10 -0.01 0.49 -0.51 4.01 4.09 3hi8C1 GLY 64 H 0.14 0.00 0.22 -0.55 8.43 8.24 3hi8C1 GLY 64 HA2 0.21 -0.01 0.40 -0.51 4.01 4.10 3hi8C1 GLY 64 HA3 0.63 0.13 0.43 -0.51 4.01 4.69 3hi8C1 VAL 65 H 0.06 0.06 0.20 -0.55 8.24 8.01 3hi8C1 VAL 65 HA -0.06 0.23 1.10 -0.75 4.13 4.65 3hi8C1 VAL 65 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 3hi8C1 VAL 65 HG13 0.02 -0.04 0.10 -0.04 0.97 1.01 3hi8C1 VAL 65 HG23 -0.01 0.09 -0.15 -0.04 0.95 0.84 3hi8C1 ILE 66 H -0.07 0.74 0.40 -0.55 8.25 8.77 3hi8C1 ILE 66 HA -0.01 0.16 0.96 -0.75 4.18 4.53 3hi8C1 ILE 66 HB -0.08 -0.07 0.00 -0.04 1.89 1.70 3hi8C1 ILE 66 HG12 -0.02 0.08 -0.18 -0.04 1.49 1.33 3hi8C1 ILE 66 HG13 -0.10 -0.13 -0.59 -0.04 1.21 0.35 3hi8C1 ILE 66 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 3hi8C1 ILE 66 HD13 -0.22 -0.00 -0.09 -0.04 0.88 0.54 3hi8C1 GLY 67 H -0.01 0.47 0.27 -0.55 8.43 8.62 3hi8C1 GLY 67 HA2 -0.01 0.31 1.28 -0.51 4.01 5.07 3hi8C1 GLY 67 HA3 -0.00 -0.05 0.26 -0.51 4.01 3.71 3hi8C1 VAL 68 H -0.01 0.86 0.44 -0.55 8.24 8.97 3hi8C1 VAL 68 HA 0.00 0.29 1.20 -0.75 4.13 4.86 3hi8C1 VAL 68 HB -0.02 -0.01 0.05 -0.04 2.12 2.11 3hi8C1 VAL 68 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.62 3hi8C1 VAL 68 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.68 3hi8C1 ASN 69 H 0.02 0.25 0.11 -0.55 8.53 8.37 3hi8C1 ASN 69 HA 0.01 0.12 0.56 -0.75 4.76 4.70 3hi8C1 ASN 69 HB2 0.04 -0.02 0.21 -0.04 2.88 3.07 3hi8C1 ASN 69 HB3 0.03 -0.03 0.20 -0.04 2.79 2.95 3hi8C1 ASN 69 HD21 0.02 0.20 0.13 -0.04 7.03 7.35 3hi8C1 ASN 69 HD22 0.04 -0.13 0.10 -0.04 7.74 7.71 3hi8C1 LEU 70 H -0.00 0.88 0.16 -0.55 8.37 8.87 3hi8C1 LEU 70 HA -0.01 -0.08 0.24 -0.75 4.35 3.74 3hi8C1 LEU 70 HB2 -0.01 -0.35 0.25 -0.04 1.64 1.48 3hi8C1 LEU 70 HB3 -0.00 3.11 0.58 -0.04 1.64 5.28 3hi8C1 LEU 70 HG -0.01 -0.11 -0.13 -0.04 1.64 1.35 3hi8C1 LEU 70 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 3hi8C1 LEU 70 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.88 3hi8C1 SER 71 H 0.00 0.01 -0.38 -0.55 8.46 7.55 3hi8C1 SER 71 HA -0.00 0.15 0.45 -0.75 4.49 4.33 3hi8C1 SER 71 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 3hi8C1 SER 71 HB3 0.01 0.00 0.05 -0.04 3.93 3.94 3hi8C1 ARG 72 H 0.01 0.56 -0.12 -0.55 8.46 8.36 3hi8C1 ARG 72 HA 0.01 0.20 0.93 -0.75 4.34 4.73 3hi8C1 ARG 72 HB2 0.04 0.03 0.17 -0.04 1.90 2.11 3hi8C1 ARG 72 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 3hi8C1 ARG 72 HG2 0.04 0.03 0.01 -0.04 1.67 1.71 3hi8C1 ARG 72 HG3 0.02 -0.04 -0.17 -0.04 1.67 1.44 3hi8C1 ARG 72 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 3hi8C1 ARG 72 HD3 0.06 0.01 0.04 -0.04 3.22 3.28 3hi8C1 LEU 73 H -0.01 0.43 0.02 -0.55 8.37 8.26 3hi8C1 LEU 73 HA -0.14 0.01 0.31 -0.75 4.35 3.78 3hi8C1 LEU 73 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 3hi8C1 LEU 73 HB3 -0.04 0.10 -0.11 -0.04 1.64 1.54 3hi8C1 LEU 73 HG -0.08 -0.02 -0.07 -0.04 1.64 1.43 3hi8C1 LEU 73 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.74 3hi8C1 LEU 73 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 3hi8C1 GLU 74 H -0.03 0.39 -0.40 -0.55 8.60 8.01 3hi8C1 GLU 74 HA -0.03 0.03 0.25 -0.75 4.29 3.79 3hi8C1 GLU 74 HB2 -0.02 0.49 0.16 -0.04 2.09 2.68 3hi8C1 GLU 74 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 3hi8C1 GLU 74 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.27 3hi8C1 GLU 74 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 3hi8C1 GLU 75 H -0.03 0.28 -0.22 -0.55 8.60 8.09 3hi8C1 GLU 75 HA -0.03 0.21 0.82 -0.75 4.29 4.55 3hi8C1 GLU 75 HB2 -0.02 0.03 0.05 -0.04 2.09 2.12 3hi8C1 GLU 75 HB3 -0.02 0.00 0.03 -0.04 1.99 1.96 3hi8C1 GLU 75 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 3hi8C1 GLU 75 HG3 -0.02 -0.01 -0.27 -0.04 2.34 2.01 3hi8C1 VAL 76 H -0.08 0.26 -0.07 -0.55 8.24 7.81 3hi8C1 VAL 76 HA -0.08 0.08 0.46 -0.75 4.13 3.84 3hi8C1 VAL 76 HB -0.15 0.03 0.08 -0.04 2.12 2.03 3hi8C1 VAL 76 HG13 -0.29 0.01 0.03 -0.04 0.97 0.68 3hi8C1 VAL 76 HG23 -0.46 -0.01 -0.07 -0.04 0.95 0.37 3hi8C1 ALA 77 H -0.10 0.90 -0.05 -0.55 8.40 8.61 3hi8C1 ALA 77 HA -0.08 0.04 0.44 -0.75 4.34 3.99 3hi8C1 ALA 77 HB3 -0.06 -0.01 -0.06 -0.04 1.41 1.23 3hi8C1 GLY 78 H -0.05 0.17 -0.73 -0.55 8.43 7.28 3hi8C1 GLY 78 HA2 -0.03 0.09 0.51 -0.51 4.01 4.06 3hi8C1 GLY 78 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 3hi8C1 MET 79 H -0.04 0.24 -0.55 -0.55 8.47 7.57 3hi8C1 MET 79 HA -0.01 0.06 0.49 -0.75 4.52 4.30 3hi8C1 MET 79 HB2 -0.03 0.09 0.16 -0.04 2.15 2.33 3hi8C1 MET 79 HB3 -0.02 0.02 -0.00 -0.04 2.03 1.99 3hi8C1 MET 79 HG2 -0.00 -0.04 0.11 -0.04 2.63 2.65 3hi8C1 MET 79 HG3 -0.01 -0.02 0.05 -0.04 2.56 2.55 3hi8C1 MET 79 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 3hi8C1 ALA 80 H -0.02 0.16 -0.57 -0.55 8.40 7.42 3hi8C1 ALA 80 HA -0.01 0.06 0.58 -0.75 4.34 4.22 3hi8C1 ALA 80 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 3hi8C1 GLY 81 H -0.00 0.07 0.09 -0.55 8.43 8.04 3hi8C1 GLY 81 HA2 -0.01 0.26 0.76 -0.51 4.01 4.51 3hi8C1 GLY 81 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.74 3hi8C1 ALA 82 H -0.01 0.18 0.11 -0.55 8.40 8.13 3hi8C1 ALA 82 HA -0.02 0.07 -0.00 -0.75 4.34 3.64 3hi8C1 ALA 82 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3hi8C1 GLY 83 H -0.01 0.11 -0.01 -0.55 8.43 7.98 3hi8C1 GLY 83 HA2 -0.01 0.05 0.26 -0.51 4.01 3.81 3hi8C1 GLY 83 HA3 -0.00 0.04 0.34 -0.51 4.01 3.87 3hi8C1 ASP 84 H -0.01 0.29 -0.93 -0.55 8.40 7.21 3hi8C1 ASP 84 HA 0.00 0.16 0.98 -0.75 4.63 5.02 3hi8C1 ASP 84 HB2 0.00 0.11 0.01 -0.04 2.71 2.78 3hi8C1 ASP 84 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 3hi8C1 LEU 85 H 0.00 0.14 0.24 -0.55 8.37 8.21 3hi8C1 LEU 85 HA -0.04 0.31 0.84 -0.75 4.35 4.71 3hi8C1 LEU 85 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 3hi8C1 LEU 85 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.40 3hi8C1 LEU 85 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 3hi8C1 LEU 85 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 3hi8C1 LEU 85 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 3hi8C1 ILE 86 H -0.09 0.32 0.31 -0.55 8.25 8.24 3hi8C1 ILE 86 HA -0.02 0.36 1.10 -0.75 4.18 4.86 3hi8C1 ILE 86 HB -0.01 -0.06 0.06 -0.04 1.89 1.83 3hi8C1 ILE 86 HG12 0.00 0.02 -0.14 -0.04 1.49 1.33 3hi8C1 ILE 86 HG13 -0.02 -0.03 -0.40 -0.04 1.21 0.72 3hi8C1 ILE 86 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 3hi8C1 ILE 86 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 3hi8C1 HIS 87 H 0.11 0.23 0.37 -0.55 8.41 8.57 3hi8C1 HIS 87 HA 0.03 0.82 1.41 -0.75 4.63 6.14 3hi8C1 HIS 87 HB2 0.03 -0.15 0.22 -0.04 3.26 3.32 3hi8C1 HIS 87 HB3 0.03 0.00 -0.04 -0.04 3.20 3.15 3hi8C1 HIS 87 HD2 0.03 0.11 -0.03 -0.04 6.97 7.03 3hi8C1 HIS 87 HE1 0.03 -0.01 -0.11 -0.04 7.75 7.62 3hi8C1 LEU 88 H 0.07 0.18 0.36 -0.55 8.37 8.43 3hi8C1 LEU 88 HA 0.07 0.21 1.15 -0.75 4.35 5.02 3hi8C1 LEU 88 HB2 -0.00 -0.00 0.21 -0.04 1.64 1.81 3hi8C1 LEU 88 HB3 0.03 0.00 0.06 -0.04 1.64 1.70 3hi8C1 LEU 88 HG 0.01 -0.03 -0.19 -0.04 1.64 1.40 3hi8C1 LEU 88 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.78 3hi8C1 LEU 88 HD23 0.02 0.05 -0.10 -0.04 0.89 0.82 3hi8C1 THR 89 H 0.09 0.57 0.18 -0.55 8.28 8.57 3hi8C1 THR 89 HA 0.09 0.04 0.91 -0.75 4.39 4.68 3hi8C1 THR 89 HB 0.04 -0.06 0.03 -0.04 4.32 4.29 3hi8C1 THR 89 HG23 0.06 -0.01 -0.22 -0.04 1.22 1.01 3hi8C1 LEU 90 H 0.15 0.13 0.09 -0.55 8.37 8.20 3hi8C1 LEU 90 HA 0.08 0.11 0.76 -0.75 4.35 4.55 3hi8C1 LEU 90 HB2 0.24 0.08 0.15 -0.04 1.64 2.06 3hi8C1 LEU 90 HB3 0.09 0.13 0.18 -0.04 1.64 1.99 3hi8C1 LEU 90 HG 0.15 -0.12 -0.31 -0.04 1.64 1.32 3hi8C1 LEU 90 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.81 3hi8C1 LEU 90 HD23 0.05 0.03 -0.15 -0.04 0.89 0.77 3hi8C1 ASP 91 H 0.05 0.05 0.05 -0.55 8.40 8.01 3hi8C1 ASP 91 HA 0.03 0.25 0.67 -0.75 4.63 4.82 3hi8C1 ASP 91 HB2 -0.05 0.25 0.08 -0.04 2.71 2.96 3hi8C1 ASP 91 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.63 3hi8C1 GLU 92 H 0.03 -0.01 -0.03 -0.55 8.60 8.04 3hi8C1 GLU 92 HA 0.01 0.08 0.37 -0.75 4.29 3.99 3hi8C1 GLU 92 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 3hi8C1 GLU 92 HB3 0.01 0.00 0.06 -0.04 1.99 2.03 3hi8C1 GLU 92 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 3hi8C1 GLU 92 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 3hi8C1 GLU 93 H 0.04 0.23 -0.14 -0.55 8.60 8.18 3hi8C1 GLU 93 HA 0.03 0.20 0.48 -0.75 4.29 4.25 3hi8C1 GLU 93 HB2 0.02 -0.07 -0.12 -0.04 2.09 1.88 3hi8C1 GLU 93 HB3 0.02 -0.27 0.16 -0.04 1.99 1.86 3hi8C1 GLU 93 HG2 0.01 0.26 -0.37 -0.04 2.34 2.19 3hi8C1 GLU 93 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 3hi8C1 THR 94 H 0.03 0.15 0.16 -0.55 8.28 8.06 3hi8C1 THR 94 HA 0.04 0.39 1.17 -0.75 4.39 5.24 3hi8C1 THR 94 HB 0.02 -0.03 0.04 -0.04 4.32 4.32 3hi8C1 THR 94 HG23 0.02 0.02 0.11 -0.04 1.22 1.33 3hi8C1 ARG 95 H 0.02 0.01 -0.04 -0.55 8.46 7.90 3hi8C1 ARG 95 HA 0.01 0.43 0.83 -0.75 4.34 4.87 3hi8C1 ARG 95 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 3hi8C1 ARG 95 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 3hi8C1 ARG 95 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 3hi8C1 ARG 95 HG3 0.01 0.01 0.17 -0.04 1.67 1.82 3hi8C1 ARG 95 HD2 0.01 0.08 0.03 -0.04 3.22 3.30 3hi8C1 ARG 95 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3hi8C1 LYS 96 H 0.02 0.11 -0.28 -0.55 8.42 7.71 3hi8C1 LYS 96 HA 0.02 0.87 1.14 -0.75 4.32 5.59 3hi8C1 LYS 96 HB2 0.01 -0.05 -0.09 -0.04 1.87 1.70 3hi8C1 LYS 96 HB3 0.00 -0.09 -0.06 -0.04 1.79 1.61 3hi8C1 LYS 96 HG2 0.00 -0.16 -0.41 -0.04 1.46 0.86 3hi8C1 LYS 96 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.25 3hi8C1 LYS 96 HD2 -0.03 -0.03 -0.32 -0.04 1.69 1.27 3hi8C1 LYS 96 HD3 -0.00 0.24 -0.41 -0.04 1.68 1.47 3hi8C1 LYS 96 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.83 3hi8C1 LYS 96 HE3 -0.01 -0.01 -0.15 -0.04 2.99 2.79 3hi8C1 LEU 97 H 0.05 -0.18 0.29 -0.55 8.37 7.98 3hi8C1 LEU 97 HA 0.06 0.18 0.84 -0.75 4.35 4.68 3hi8C1 LEU 97 HB2 0.07 0.06 -0.16 -0.04 1.64 1.56 3hi8C1 LEU 97 HB3 0.14 -0.12 0.11 -0.04 1.64 1.73 3hi8C1 LEU 97 HG 0.03 0.06 -0.07 -0.04 1.64 1.62 3hi8C1 LEU 97 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 3hi8C1 LEU 97 HD23 0.06 0.01 -0.27 -0.04 0.89 0.65 3hi8C1 ASN 98 H 0.07 0.38 0.23 -0.55 8.53 8.66 3hi8C1 ASN 98 HA 0.10 0.66 1.09 -0.75 4.76 5.85 3hi8C1 ASN 98 HB2 0.05 0.26 0.31 -0.04 2.88 3.45 3hi8C1 ASN 98 HB3 0.05 -0.07 0.03 -0.04 2.79 2.76 3hi8C1 ASN 98 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.93 3hi8C1 ASN 98 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.68 3hi8C1 ILE 99 H 0.14 0.18 0.36 -0.55 8.25 8.39 3hi8C1 ILE 99 HA 0.09 0.38 1.20 -0.75 4.18 5.11 3hi8C1 ILE 99 HB 0.07 -0.04 -0.24 -0.04 1.89 1.64 3hi8C1 ILE 99 HG12 0.06 -0.08 0.03 -0.04 1.49 1.45 3hi8C1 ILE 99 HG13 0.06 0.45 0.24 -0.04 1.21 1.93 3hi8C1 ILE 99 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 3hi8C1 ILE 99 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 3hi8C1 ARG 100 H 0.14 0.21 0.32 -0.55 8.46 8.57 3hi8C1 ARG 100 HA 0.08 0.39 1.18 -0.75 4.34 5.24 3hi8C1 ARG 100 HB2 0.13 -0.04 0.13 -0.04 1.90 2.08 3hi8C1 ARG 100 HB3 0.05 -0.03 -0.03 -0.04 1.80 1.75 3hi8C1 ARG 100 HG2 0.03 -0.03 -0.20 -0.04 1.67 1.44 3hi8C1 ARG 100 HG3 -0.05 0.00 -0.10 -0.04 1.67 1.49 3hi8C1 ARG 100 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.06 3hi8C1 ARG 100 HD3 0.05 0.31 -0.14 -0.04 3.22 3.41 3hi8C1 ILE 101 H 0.06 0.52 0.15 -0.55 8.25 8.43 3hi8C1 ILE 101 HA 0.06 0.11 0.74 -0.75 4.18 4.34 3hi8C1 ILE 101 HB 0.02 0.00 -0.01 -0.04 1.89 1.87 3hi8C1 ILE 101 HG12 0.01 0.01 -0.15 -0.04 1.49 1.32 3hi8C1 ILE 101 HG13 0.04 0.08 0.07 -0.04 1.21 1.36 3hi8C1 ILE 101 HG23 0.03 0.02 -0.16 -0.04 0.93 0.77 3hi8C1 ILE 101 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 3hi8C1 ASP 102 H 0.05 0.19 0.15 -0.55 8.40 8.23 3hi8C1 ASP 102 HA 0.03 0.04 0.37 -0.75 4.63 4.31 3hi8C1 ASP 102 HB2 0.02 0.23 -0.03 -0.04 2.71 2.89 3hi8C1 ASP 102 HB3 0.02 0.02 0.25 -0.04 2.70 2.96 3hi8C1 GLY 103 H 0.04 0.05 -0.19 -0.55 8.43 7.78 3hi8C1 GLY 103 HA2 0.02 -0.02 0.26 -0.51 4.01 3.76 3hi8C1 GLY 103 HA3 0.02 0.14 0.47 -0.51 4.01 4.13 3hi8C1 LEU 104 H 0.04 0.32 -0.65 -0.55 8.37 7.53 3hi8C1 LEU 104 HA 0.04 0.11 0.76 -0.75 4.35 4.51 3hi8C1 LEU 104 HB2 0.04 0.01 0.02 -0.04 1.64 1.66 3hi8C1 LEU 104 HB3 0.04 0.24 0.15 -0.04 1.64 2.03 3hi8C1 LEU 104 HG 0.06 0.00 -0.05 -0.04 1.64 1.62 3hi8C1 LEU 104 HD13 0.09 -0.02 -0.25 -0.04 0.93 0.70 3hi8C1 LEU 104 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 3hi8C1 SER 105 H 0.04 0.19 0.20 -0.55 8.46 8.34 3hi8C1 SER 105 HA 0.07 0.30 0.99 -0.75 4.49 5.10 3hi8C1 SER 105 HB2 0.03 0.02 -0.00 -0.04 3.95 3.95 3hi8C1 SER 105 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 3hi8C1 TYR 106 H 0.15 0.30 0.37 -0.55 8.29 8.56 3hi8C1 TYR 106 HA 0.01 0.19 0.92 -0.75 4.56 4.92 3hi8C1 TYR 106 HB2 0.01 0.07 -0.04 -0.04 3.06 3.06 3hi8C1 TYR 106 HB3 0.01 -0.07 0.11 -0.04 2.98 2.99 3hi8C1 TYR 106 HD2 0.01 0.08 -0.11 -0.04 7.15 7.08 3hi8C1 TYR 106 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.70 3hi8C1 THR 107 H -0.88 0.25 0.12 -0.55 8.28 7.22 3hi8C1 THR 107 HA -0.04 0.17 0.68 -0.75 4.39 4.46 3hi8C1 THR 107 HB -0.09 0.04 -0.11 -0.04 4.32 4.13 3hi8C1 THR 107 HG23 -0.20 0.00 0.08 -0.04 1.22 1.06 3hi8C1 LEU 108 H 0.05 0.05 0.26 -0.55 8.37 8.19 3hi8C1 LEU 108 HA 0.01 0.18 0.95 -0.75 4.35 4.74 3hi8C1 LEU 108 HB2 0.51 0.02 -0.06 -0.04 1.64 2.08 3hi8C1 LEU 108 HB3 0.16 -0.04 0.06 -0.04 1.64 1.77 3hi8C1 LEU 108 HG 0.15 0.03 0.04 -0.04 1.64 1.83 3hi8C1 LEU 108 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.93 3hi8C1 LEU 108 HD23 0.06 0.01 -0.35 -0.04 0.89 0.57 3hi8C1 ALA 109 H 0.01 0.12 0.19 -0.55 8.40 8.18 3hi8C1 ALA 109 HA 0.01 1.48 1.22 -0.75 4.34 6.30 3hi8C1 ALA 109 HB3 0.01 -0.05 0.15 -0.04 1.41 1.48 3hi8C1 LEU 110 H 0.02 0.19 -0.22 -0.55 8.37 7.82 3hi8C1 LEU 110 HA 0.02 -0.02 0.85 -0.75 4.35 4.45 3hi8C1 LEU 110 HB2 0.02 0.51 0.05 -0.04 1.64 2.18 3hi8C1 LEU 110 HB3 0.01 0.10 0.13 -0.04 1.64 1.84 3hi8C1 LEU 110 HG 0.04 0.03 -0.58 -0.04 1.64 1.09 3hi8C1 LEU 110 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 3hi8C1 LEU 110 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.72 3hi8C1 ILE 111 H 0.01 0.17 0.18 -0.55 8.25 8.06 3hi8C1 ILE 111 HA 0.01 0.09 0.64 -0.75 4.18 4.17 3hi8C1 ILE 111 HB 0.01 -0.03 -0.15 -0.04 1.89 1.68 3hi8C1 ILE 111 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 3hi8C1 ILE 111 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.13 3hi8C1 ILE 111 HG23 0.01 0.01 -0.02 -0.04 0.93 0.88 3hi8C1 ILE 111 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3hi8C1 ASP 112 H 0.01 0.12 0.14 -0.55 8.40 8.12 3hi8C1 ASP 112 HA 0.01 0.20 0.62 -0.75 4.63 4.71 3hi8C1 ASP 112 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 3hi8C1 ASP 112 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 3hi8C1 PRO 113 HA -0.00 0.04 0.27 -0.51 4.44 4.23 3hi8C1 PRO 113 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 3hi8C1 PRO 113 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 3hi8C1 PRO 113 HG2 0.01 0.16 -0.15 -0.04 2.03 2.00 3hi8C1 PRO 113 HG3 -0.00 -0.11 -0.23 -0.04 2.03 1.65 3hi8C1 PRO 113 HD2 0.01 0.10 0.26 -0.04 3.68 4.00 3hi8C1 PRO 113 HD3 0.01 0.29 0.41 -0.04 3.65 4.32 3hi8C1 ASP 114 H 0.01 0.06 -0.46 -0.55 8.40 7.46 3hi8C1 ASP 114 HA 0.00 0.12 0.27 -0.75 4.63 4.26 3hi8C1 ASP 114 HB2 0.01 0.01 -0.05 -0.04 2.71 2.64 3hi8C1 ASP 114 HB3 0.01 0.04 0.08 -0.04 2.70 2.78 3hi8C1 SER 115 H 0.00 0.42 -0.31 -0.55 8.46 8.03 3hi8C1 SER 115 HA 0.00 0.25 0.92 -0.75 4.49 4.91 3hi8C1 SER 115 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 3hi8C1 SER 115 HB3 0.00 0.01 0.14 -0.04 3.93 4.05 3hi8C1 ILE 116 H 0.00 0.25 -0.15 -0.55 8.25 7.80 3hi8C1 ILE 116 HA 0.00 0.19 0.86 -0.75 4.18 4.48 3hi8C1 ILE 116 HB 0.00 0.01 0.16 -0.04 1.89 2.02 3hi8C1 ILE 116 HG12 0.00 0.01 -0.17 -0.04 1.49 1.30 3hi8C1 ILE 116 HG13 0.00 0.02 -0.15 -0.04 1.21 1.04 3hi8C1 ILE 116 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 3hi8C1 ILE 116 HD13 -0.00 -0.03 -0.21 -0.04 0.88 0.61 3hi8C1 ARG 117 H 0.00 0.24 0.14 -0.55 8.46 8.28 3hi8C1 ARG 117 HA 0.00 0.14 0.67 -0.75 4.34 4.39 3hi8C1 ARG 117 HB2 0.00 0.08 -0.03 -0.04 1.90 1.91 3hi8C1 ARG 117 HB3 0.00 -0.09 -0.09 -0.04 1.80 1.58 3hi8C1 ARG 117 HG2 0.00 -0.00 -0.00 -0.04 1.67 1.62 3hi8C1 ARG 117 HG3 -0.00 0.33 -0.23 -0.04 1.67 1.73 3hi8C1 ARG 117 HD2 0.00 -0.20 0.16 -0.04 3.22 3.14 3hi8C1 ARG 117 HD3 0.00 0.01 0.07 -0.04 3.22 3.26 3hi8C1 GLN 118 H 0.00 0.12 0.13 -0.55 8.47 8.17 3hi8C1 GLN 118 HA -0.00 0.05 0.36 -0.75 4.36 4.02 3hi8C1 GLN 118 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.22 3hi8C1 GLN 118 HB3 -0.00 0.05 -0.13 -0.04 2.02 1.90 3hi8C1 GLN 118 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 3hi8C1 GLN 118 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 3hi8C1 GLN 118 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3hi8C1 GLN 118 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3hi8C1 GLU 119 H -0.00 0.10 0.22 -0.55 8.60 8.37 3hi8C1 GLU 119 HA -0.01 0.20 0.97 -0.75 4.29 4.70 3hi8C1 GLU 119 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 3hi8C1 GLU 119 HB3 -0.01 -0.06 0.18 -0.04 1.99 2.06 3hi8C1 GLU 119 HG2 -0.01 0.14 -0.08 -0.04 2.34 2.35 3hi8C1 GLU 119 HG3 -0.01 0.17 0.18 -0.04 2.34 2.63 3hi8C1 PRO 120 HA -0.01 0.05 0.38 -0.51 4.44 4.35 3hi8C1 PRO 120 HB2 -0.02 -0.01 -0.07 -0.04 2.28 2.14 3hi8C1 PRO 120 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3hi8C1 PRO 120 HG2 -0.01 -0.08 0.06 -0.04 2.03 1.96 3hi8C1 PRO 120 HG3 -0.01 0.05 0.03 -0.04 2.03 2.05 3hi8C1 PRO 120 HD2 -0.01 0.25 0.26 -0.04 3.68 4.14 3hi8C1 PRO 120 HD3 -0.01 0.10 -0.45 -0.04 3.65 3.25 3hi8C1 ASP 121 H -0.01 0.25 0.16 -0.55 8.40 8.25 3hi8C1 ASP 121 HA -0.01 0.17 0.76 -0.75 4.63 4.79 3hi8C1 ASP 121 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.69 3hi8C1 ASP 121 HB3 -0.01 0.02 -0.11 -0.04 2.70 2.56 3hi8C1 ILE 122 H -0.01 0.13 0.05 -0.55 8.25 7.87 3hi8C1 ILE 122 HA -0.01 0.13 0.41 -0.75 4.18 3.96 3hi8C1 ILE 122 HB -0.00 -0.06 0.11 -0.04 1.89 1.90 3hi8C1 ILE 122 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 3hi8C1 ILE 122 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.08 3hi8C1 ILE 122 HG23 0.01 -0.01 -0.32 -0.04 0.93 0.57 3hi8C1 ILE 122 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 3hi8C1 PRO 123 HA -0.02 0.00 0.60 -0.51 4.44 4.52 3hi8C1 PRO 123 HB2 -0.02 0.02 0.00 -0.04 2.28 2.25 3hi8C1 PRO 123 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3hi8C1 PRO 123 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 3hi8C1 PRO 123 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3hi8C1 PRO 123 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 3hi8C1 PRO 123 HD3 -0.01 0.35 0.31 -0.04 3.65 4.26 3hi8C1 ASP 124 H -0.02 0.12 0.13 -0.55 8.40 8.08 3hi8C1 ASP 124 HA -0.00 0.11 0.62 -0.75 4.63 4.60 3hi8C1 ASP 124 HB2 -0.02 -0.04 0.21 -0.04 2.71 2.83 3hi8C1 ASP 124 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 3hi8C1 LEU 125 H 0.00 0.35 0.06 -0.55 8.37 8.23 3hi8C1 LEU 125 HA -0.03 0.14 0.84 -0.75 4.35 4.55 3hi8C1 LEU 125 HB2 0.00 -0.00 -0.23 -0.04 1.64 1.36 3hi8C1 LEU 125 HB3 -0.08 0.01 -0.09 -0.04 1.64 1.44 3hi8C1 LEU 125 HG -0.02 -0.03 -0.67 -0.04 1.64 0.88 3hi8C1 LEU 125 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 3hi8C1 LEU 125 HD23 -0.09 0.03 -0.26 -0.04 0.89 0.53 3hi8C1 ASP 126 H -0.00 0.24 0.04 -0.55 8.40 8.14 3hi8C1 ASP 126 HA 0.03 0.14 0.81 -0.75 4.63 4.86 3hi8C1 ASP 126 HB2 0.01 -0.00 -0.12 -0.04 2.71 2.56 3hi8C1 ASP 126 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 3hi8C1 LEU 127 H 0.07 0.13 0.00 -0.55 8.37 8.03 3hi8C1 LEU 127 HA 0.09 0.15 0.81 -0.75 4.35 4.64 3hi8C1 LEU 127 HB2 0.11 -0.07 -0.24 -0.04 1.64 1.40 3hi8C1 LEU 127 HB3 0.13 0.26 -0.39 -0.04 1.64 1.61 3hi8C1 LEU 127 HG 0.11 -0.08 -0.32 -0.04 1.64 1.30 3hi8C1 LEU 127 HD13 0.19 0.00 -0.27 -0.04 0.93 0.82 3hi8C1 LEU 127 HD23 0.26 -0.01 -0.12 -0.04 0.89 0.97 3hi8C1 ALA 128 H 0.09 0.09 0.22 -0.55 8.40 8.26 3hi8C1 ALA 128 HA 0.05 0.18 0.93 -0.75 4.34 4.74 3hi8C1 ALA 128 HB3 0.05 -0.03 0.12 -0.04 1.41 1.50 3hi8C1 ALA 129 H 0.04 0.08 0.13 -0.55 8.40 8.11 3hi8C1 ALA 129 HA 0.05 0.07 0.40 -0.75 4.34 4.11 3hi8C1 ALA 129 HB3 0.07 0.05 0.03 -0.04 1.41 1.51 3hi8C1 ASN 130 H 0.05 -0.04 -0.09 -0.55 8.53 7.90 3hi8C1 ASN 130 HA 0.07 0.03 0.67 -0.75 4.76 4.77 3hi8C1 ASN 130 HB2 0.02 -0.04 0.00 -0.04 2.88 2.82 3hi8C1 ASN 130 HB3 0.04 0.05 -0.05 -0.04 2.79 2.79 3hi8C1 ASN 130 HD21 0.03 0.12 0.01 -0.04 7.03 7.15 3hi8C1 ASN 130 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3hi8C1 ILE 131 H 0.02 0.52 0.39 -0.55 8.25 8.63 3hi8C1 ILE 131 HA -0.06 0.13 0.88 -0.75 4.18 4.37 3hi8C1 ILE 131 HB -0.29 -0.08 0.04 -0.04 1.89 1.52 3hi8C1 ILE 131 HG12 0.24 0.00 0.02 -0.04 1.49 1.71 3hi8C1 ILE 131 HG13 0.08 0.00 -0.25 -0.04 1.21 1.00 3hi8C1 ILE 131 HG23 -0.45 0.02 0.06 -0.04 0.93 0.52 3hi8C1 ILE 131 HD13 0.29 0.01 0.20 -0.04 0.88 1.34 3hi8C1 VAL 132 H -0.14 0.40 0.27 -0.55 8.24 8.22 3hi8C1 VAL 132 HA -0.12 0.36 0.96 -0.75 4.13 4.57 3hi8C1 VAL 132 HB -0.07 0.03 0.02 -0.04 2.12 2.05 3hi8C1 VAL 132 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 3hi8C1 VAL 132 HG23 -0.06 -0.02 -0.31 -0.04 0.95 0.52 3hi8C1 LEU 133 H -0.13 0.73 0.39 -0.55 8.37 8.81 3hi8C1 LEU 133 HA -0.07 0.05 0.45 -0.75 4.35 4.03 3hi8C1 LEU 133 HB2 -0.19 0.02 -0.34 -0.04 1.64 1.09 3hi8C1 LEU 133 HB3 -0.07 -0.03 -0.08 -0.04 1.64 1.42 3hi8C1 LEU 133 HG -0.13 0.23 0.20 -0.04 1.64 1.89 3hi8C1 LEU 133 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 3hi8C1 LEU 133 HD23 -0.03 -0.02 0.18 -0.04 0.89 0.98 3hi8C1 GLU 134 H 0.02 0.18 0.17 -0.55 8.60 8.42 3hi8C1 GLU 134 HA -0.02 0.15 0.53 -0.75 4.29 4.19 3hi8C1 GLU 134 HB2 0.10 0.07 0.19 -0.04 2.09 2.40 3hi8C1 GLU 134 HB3 0.02 -0.22 0.03 -0.04 1.99 1.77 3hi8C1 GLU 134 HG2 0.00 0.03 -0.14 -0.04 2.34 2.20 3hi8C1 GLU 134 HG3 0.02 0.05 -0.02 -0.04 2.34 2.34 3hi8C1 GLY 135 H 0.03 1.19 0.37 -0.55 8.43 9.48 3hi8C1 GLY 135 HA2 0.09 0.05 0.30 -0.51 4.01 3.94 3hi8C1 GLY 135 HA3 0.12 0.05 0.24 -0.51 4.01 3.90 3hi8C1 THR 136 H -0.03 -0.20 -0.29 -0.55 8.28 7.21 3hi8C1 THR 136 HA -0.06 0.70 0.74 -0.75 4.39 5.01 3hi8C1 THR 136 HB -0.11 -0.17 0.30 -0.04 4.32 4.31 3hi8C1 THR 136 HG23 -0.28 -0.03 0.03 -0.04 1.22 0.89 3hi8C1 HIS 137 H 0.01 0.32 -0.02 -0.55 8.41 8.17 3hi8C1 HIS 137 HA 0.01 0.19 0.78 -0.75 4.63 4.86 3hi8C1 HIS 137 HB2 -0.02 -0.00 0.13 -0.04 3.26 3.33 3hi8C1 HIS 137 HB3 -0.00 0.06 0.06 -0.04 3.20 3.27 3hi8C1 HIS 137 HD2 -0.02 -0.09 0.06 -0.04 6.97 6.89 3hi8C1 HIS 137 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 3hi8C1 LEU 138 H 0.06 0.31 -0.14 -0.55 8.37 8.05 3hi8C1 LEU 138 HA 0.07 0.07 0.41 -0.75 4.35 4.14 3hi8C1 LEU 138 HB2 0.02 0.01 -0.13 -0.04 1.64 1.50 3hi8C1 LEU 138 HB3 0.06 0.11 -0.01 -0.04 1.64 1.76 3hi8C1 LEU 138 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 3hi8C1 LEU 138 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.80 3hi8C1 LEU 138 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 3hi8C1 ASP 139 H 0.03 0.71 -0.01 -0.55 8.40 8.58 3hi8C1 ASP 139 HA 0.03 0.04 0.57 -0.75 4.63 4.51 3hi8C1 ASP 139 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 3hi8C1 ASP 139 HB3 0.01 0.16 0.25 -0.04 2.70 3.09 3hi8C1 ARG 140 H 0.02 0.23 -0.44 -0.55 8.46 7.71 3hi8C1 ARG 140 HA 0.02 0.04 0.38 -0.75 4.34 4.02 3hi8C1 ARG 140 HB2 0.05 0.04 0.23 -0.04 1.90 2.18 3hi8C1 ARG 140 HB3 0.05 -0.06 0.05 -0.04 1.80 1.80 3hi8C1 ARG 140 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 3hi8C1 ARG 140 HG3 -0.04 0.16 0.17 -0.04 1.67 1.92 3hi8C1 ARG 140 HD2 -0.10 -0.02 0.02 -0.04 3.22 3.09 3hi8C1 ARG 140 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 3hi8C1 GLY 141 H 0.06 0.30 -0.51 -0.55 8.43 7.73 3hi8C1 GLY 141 HA2 0.07 0.04 0.54 -0.51 4.01 4.14 3hi8C1 GLY 141 HA3 0.09 0.06 0.27 -0.51 4.01 3.91 3hi8C1 ILE 142 H 0.05 0.33 -0.30 -0.55 8.25 7.78 3hi8C1 ILE 142 HA 0.05 -0.00 0.36 -0.75 4.18 3.83 3hi8C1 ILE 142 HB 0.02 0.24 0.19 -0.04 1.89 2.29 3hi8C1 ILE 142 HG12 0.06 0.15 0.09 -0.04 1.49 1.74 3hi8C1 ILE 142 HG13 0.03 -0.02 -0.00 -0.04 1.21 1.18 3hi8C1 ILE 142 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 3hi8C1 ILE 142 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 3hi8C1 LYS 143 H 0.02 0.59 -0.17 -0.55 8.42 8.31 3hi8C1 LYS 143 HA 0.01 0.02 0.33 -0.75 4.32 3.92 3hi8C1 LYS 143 HB2 0.01 0.06 0.10 -0.04 1.87 2.01 3hi8C1 LYS 143 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 3hi8C1 LYS 143 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 3hi8C1 LYS 143 HG3 -0.00 0.08 -0.03 -0.04 1.46 1.47 3hi8C1 LYS 143 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 3hi8C1 LYS 143 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3hi8C1 LYS 143 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3hi8C1 LYS 143 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 3hi8C1 ALA 144 H 0.03 0.28 -0.75 -0.55 8.40 7.42 3hi8C1 ALA 144 HA 0.01 0.09 0.59 -0.75 4.34 4.28 3hi8C1 ALA 144 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 3hi8C1 ALA 145 H 0.02 0.42 -0.18 -0.55 8.40 8.12 3hi8C1 ALA 145 HA 0.01 0.07 0.77 -0.75 4.34 4.43 3hi8C1 ALA 145 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 3hi8C1 ASP 146 H 0.01 0.23 -0.34 -0.55 8.40 7.75 3hi8C1 ASP 146 HA -0.01 0.01 0.27 -0.75 4.63 4.16 3hi8C1 ASP 146 HB2 -0.00 0.18 0.02 -0.04 2.71 2.87 3hi8C1 ASP 146 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 3hi8C1 MET 147 H -0.01 -0.09 -0.80 -0.55 8.47 7.02 3hi8C1 MET 147 HA -0.02 0.16 0.71 -0.75 4.52 4.62 3hi8C1 MET 147 HB2 -0.01 0.01 -0.17 -0.04 2.15 1.95 3hi8C1 MET 147 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.97 3hi8C1 MET 147 HG2 -0.01 -0.04 -0.12 -0.04 2.63 2.41 3hi8C1 MET 147 HG3 -0.01 0.07 -1.01 -0.04 2.56 1.58 3hi8C1 MET 147 HE3 -0.00 -0.02 -0.06 -0.04 2.10 1.97 3hi8C1 VAL 148 H -0.02 0.03 -0.04 -0.55 8.24 7.66 3hi8C1 VAL 148 HA -0.02 0.17 0.72 -0.75 4.13 4.24 3hi8C1 VAL 148 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 3hi8C1 VAL 148 HG13 -0.02 -0.02 -0.37 -0.04 0.97 0.52 3hi8C1 VAL 148 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 3hi8C1 SER 149 H -0.04 0.24 0.13 -0.55 8.46 8.24 3hi8C1 SER 149 HA -0.10 0.15 0.62 -0.75 4.49 4.41 3hi8C1 SER 149 HB2 -0.04 -0.07 -0.33 -0.04 3.95 3.47 3hi8C1 SER 149 HB3 -0.08 0.16 -0.03 -0.04 3.93 3.94 3hi8C1 ASP 150 H -0.33 0.10 0.12 -0.55 8.40 7.75 3hi8C1 ASP 150 HA -0.10 0.20 0.47 -0.75 4.63 4.45 3hi8C1 ASP 150 HB2 -0.59 -0.02 0.16 -0.04 2.71 2.21 3hi8C1 ASP 150 HB3 -0.10 -0.07 -0.01 -0.04 2.70 2.48 3hi8C1 HIS 151 H -0.68 0.11 0.12 -0.55 8.41 7.41 3hi8C1 HIS 151 HA 0.05 -0.73 1.14 -0.75 4.63 4.34 3hi8C1 HIS 151 HB2 0.01 0.09 -0.02 -0.04 3.26 3.30 3hi8C1 HIS 151 HB3 0.05 -0.06 0.10 -0.04 3.20 3.24 3hi8C1 HIS 151 HD2 0.04 -0.01 -0.10 -0.04 6.97 6.85 3hi8C1 HIS 151 HE1 -0.01 0.05 0.04 -0.04 7.75 7.78 3hi8C1 ILE 152 H 0.16 0.22 0.09 -0.55 8.25 8.16 3hi8C1 ILE 152 HA 0.06 0.16 0.64 -0.75 4.18 4.29 3hi8C1 ILE 152 HB 0.13 -0.07 -0.08 -0.04 1.89 1.83 3hi8C1 ILE 152 HG12 0.06 0.06 -0.16 -0.04 1.49 1.40 3hi8C1 ILE 152 HG13 0.06 -0.06 -0.19 -0.04 1.21 0.98 3hi8C1 ILE 152 HG23 0.11 -0.01 -0.34 -0.04 0.93 0.65 3hi8C1 ILE 152 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 3hi8C1 ARG 153 H 0.03 0.36 0.25 -0.55 8.46 8.54 3hi8C1 ARG 153 HA -0.01 0.11 0.87 -0.75 4.34 4.56 3hi8C1 ARG 153 HB2 -0.01 0.34 0.33 -0.04 1.90 2.52 3hi8C1 ARG 153 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.76 3hi8C1 ARG 153 HG2 -0.05 -0.01 0.06 -0.04 1.67 1.63 3hi8C1 ARG 153 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 3hi8C1 ARG 153 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3hi8C1 ARG 153 HD3 -0.06 -0.04 0.03 -0.04 3.22 3.11 3hi8C1 LEU 154 H -0.06 0.59 0.34 -0.55 8.37 8.70 3hi8C1 LEU 154 HA -0.42 0.23 0.91 -0.75 4.35 4.32 3hi8C1 LEU 154 HB2 -0.02 -0.17 0.13 -0.04 1.64 1.54 3hi8C1 LEU 154 HB3 -0.12 0.00 0.13 -0.04 1.64 1.61 3hi8C1 LEU 154 HG 0.26 0.13 -0.14 -0.04 1.64 1.85 3hi8C1 LEU 154 HD13 0.29 -0.02 -0.13 -0.04 0.93 1.03 3hi8C1 LEU 154 HD23 0.18 0.02 -0.40 -0.04 0.89 0.65 3hi8C1 ARG 155 H -0.16 0.03 -0.11 -0.55 8.46 7.67 3hi8C1 ARG 155 HA -0.11 -0.12 0.41 -0.75 4.34 3.77 3hi8C1 ARG 155 HB2 -0.07 -0.05 0.07 -0.04 1.90 1.81 3hi8C1 ARG 155 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.74 3hi8C1 ARG 155 HG2 -0.00 0.07 -0.70 -0.04 1.67 1.00 3hi8C1 ARG 155 HG3 -0.04 0.03 -0.14 -0.04 1.67 1.49 3hi8C1 ARG 155 HD2 -0.04 -0.05 -0.18 -0.04 3.22 2.91 3hi8C1 ARG 155 HD3 0.03 -0.03 -0.28 -0.04 3.22 2.90 3hi8C1 VAL 156 H -0.06 -0.05 0.34 -0.55 8.24 7.92 3hi8C1 VAL 156 HA 0.00 0.40 1.38 -0.75 4.13 5.15 3hi8C1 VAL 156 HB 0.03 1.33 0.86 -0.04 2.12 4.30 3hi8C1 VAL 156 HG13 0.10 -0.09 0.04 -0.04 0.97 0.98 3hi8C1 VAL 156 HG23 0.17 0.04 0.13 -0.04 0.95 1.25 3hi8C1 ASP 157 H 0.06 0.37 0.37 -0.55 8.40 8.66 3hi8C1 ASP 157 HA 0.04 0.02 0.46 -0.75 4.63 4.40 3hi8C1 ASP 157 HB2 0.03 0.24 0.29 -0.04 2.71 3.24 3hi8C1 ASP 157 HB3 0.03 -0.09 -0.43 -0.04 2.70 2.16 3hi8C1 GLY 158 H 0.06 0.10 -0.34 -0.55 8.43 7.71 3hi8C1 GLY 158 HA2 0.03 0.11 0.56 -0.51 4.01 4.19 3hi8C1 GLY 158 HA3 0.09 0.02 0.11 -0.51 4.01 3.71 3hi8C1 ALA 159 H 0.02 0.23 -0.16 -0.55 8.40 7.94 3hi8C1 ALA 159 HA 0.01 -0.00 0.25 -0.75 4.34 3.85 3hi8C1 ALA 159 HB3 0.02 0.09 0.17 -0.04 1.41 1.65 3hi8C1 GLU 160 H 0.02 0.12 -0.12 -0.55 8.60 8.07 3hi8C1 GLU 160 HA 0.02 0.06 0.23 -0.75 4.29 3.84 3hi8C1 GLU 160 HB2 0.01 0.34 0.27 -0.04 2.09 2.68 3hi8C1 GLU 160 HB3 0.01 -0.01 0.14 -0.04 1.99 2.10 3hi8C1 GLU 160 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3hi8C1 GLU 160 HG3 0.01 -0.08 -0.18 -0.04 2.34 2.05 3hi8C1 GLU 161 H 0.02 0.17 0.02 -0.55 8.60 8.27 3hi8C1 GLU 161 HA 0.04 0.20 0.81 -0.75 4.29 4.58 3hi8C1 GLU 161 HB2 0.03 0.04 -0.05 -0.04 2.09 2.07 3hi8C1 GLU 161 HB3 0.03 -0.09 0.07 -0.04 1.99 1.96 3hi8C1 GLU 161 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 3hi8C1 GLU 161 HG3 0.02 0.03 0.19 -0.04 2.34 2.53 3hi8C1 THR 162 H 0.07 0.20 0.35 -0.55 8.28 8.36 3hi8C1 THR 162 HA 0.05 0.18 0.50 -0.75 4.39 4.36 3hi8C1 THR 162 HB 0.08 -0.53 -0.16 -0.04 4.32 3.67 3hi8C1 THR 162 HG23 0.04 0.06 0.01 -0.04 1.22 1.29 3hi8C1 PHE 163 H 0.03 0.27 0.25 -0.55 8.34 8.34 3hi8C1 PHE 163 HA 0.01 0.55 1.03 -0.75 4.62 5.45 3hi8C1 PHE 163 HB2 -0.04 -0.04 -0.06 -0.04 3.15 2.97 3hi8C1 PHE 163 HB3 -0.09 -0.01 0.06 -0.04 3.06 2.98 3hi8C1 PHE 163 HD2 -0.01 -0.02 -0.08 -0.04 7.28 7.13 3hi8C1 PHE 163 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 3hi8C1 PHE 163 HZ 0.04 -0.05 -0.07 -0.04 7.32 7.20 3hi8C1 HIS 164 H -0.65 0.40 -0.05 -0.55 8.41 7.56 3hi8C1 HIS 164 HA 0.03 0.34 0.71 -0.75 4.63 4.95 3hi8C1 HIS 164 HB2 -0.10 -0.05 -0.13 -0.04 3.26 2.94 3hi8C1 HIS 164 HB3 -0.06 -0.14 -0.11 -0.04 3.20 2.84 3hi8C1 HIS 164 HD2 -0.01 -0.08 -0.31 -0.04 6.97 6.52 3hi8C1 HIS 164 HE1 0.01 -0.08 -0.15 -0.04 7.75 7.50 3hi8C1 ILE 165 H 0.12 0.26 0.12 -0.55 8.25 8.20 3hi8C1 ILE 165 HA -0.00 1.03 1.21 -0.75 4.18 5.66 3hi8C1 ILE 165 HB 0.10 -0.04 0.20 -0.04 1.89 2.10 3hi8C1 ILE 165 HG12 0.23 0.06 -0.18 -0.04 1.49 1.56 3hi8C1 ILE 165 HG13 0.26 -0.04 -0.04 -0.04 1.21 1.35 3hi8C1 ILE 165 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 3hi8C1 ILE 165 HD13 0.25 -0.02 -0.08 -0.04 0.88 0.99 3hi8C1 GLU 166 H 0.01 0.18 0.00 -0.55 8.60 8.25 3hi8C1 GLU 166 HA 0.03 0.23 0.93 -0.75 4.29 4.72 3hi8C1 GLU 166 HB2 -0.02 0.03 0.14 -0.04 2.09 2.19 3hi8C1 GLU 166 HB3 0.00 -0.12 0.35 -0.04 1.99 2.17 3hi8C1 GLU 166 HG2 0.01 -0.07 -0.13 -0.04 2.34 2.10 3hi8C1 GLU 166 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3hi8C1 ALA 167 H -0.00 0.45 0.21 -0.55 8.40 8.52 3hi8C1 ALA 167 HA -0.01 0.11 0.94 -0.75 4.34 4.63 3hi8C1 ALA 167 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 3hi8C1 GLU 168 H -0.02 0.12 0.16 -0.55 8.60 8.32 3hi8C1 GLU 168 HA -0.02 0.15 0.87 -0.75 4.29 4.54 3hi8C1 GLU 168 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 3hi8C1 GLU 168 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 3hi8C1 GLU 168 HG2 -0.02 -0.06 -0.09 -0.04 2.34 2.13 3hi8C1 GLU 168 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 3hi8C1 GLY 169 H -0.02 0.52 0.38 -0.55 8.43 8.76 3hi8C1 GLY 169 HA2 -0.02 -0.02 0.62 -0.51 4.01 4.08 3hi8C1 GLY 169 HA3 -0.03 0.30 0.41 -0.51 4.01 4.17 3hi8C1 ASP 170 H -0.02 0.10 0.16 -0.55 8.40 8.11 3hi8C1 ASP 170 HA -0.01 -0.06 0.41 -0.75 4.63 4.21 3hi8C1 ASP 170 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 3hi8C1 ASP 170 HB3 -0.01 0.01 0.19 -0.04 2.70 2.85 3hi8C1 THR 171 H -0.01 0.05 0.23 -0.55 8.28 8.00 3hi8C1 THR 171 HA -0.01 -0.05 0.37 -0.75 4.39 3.95 3hi8C1 THR 171 HB -0.01 -0.10 0.05 -0.04 4.32 4.22 3hi8C1 THR 171 HG23 -0.01 0.05 -0.18 -0.04 1.22 1.04 3hi8C1 ASP 172 H -0.01 0.48 -0.21 -0.55 8.40 8.11 3hi8C1 ASP 172 HA -0.01 -0.04 0.46 -0.75 4.63 4.28 3hi8C1 ASP 172 HB2 -0.01 0.06 -0.28 -0.04 2.71 2.44 3hi8C1 ASP 172 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 3hi8C1 ASP 173 H -0.01 0.17 0.18 -0.55 8.40 8.19 3hi8C1 ASP 173 HA -0.01 0.36 0.93 -0.75 4.63 5.16 3hi8C1 ASP 173 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.62 3hi8C1 ASP 173 HB3 -0.02 -0.08 0.15 -0.04 2.70 2.71 3hi8C1 VAL 174 H -0.01 0.22 0.17 -0.55 8.24 8.07 3hi8C1 VAL 174 HA 0.01 0.06 0.58 -0.75 4.13 4.02 3hi8C1 VAL 174 HB 0.00 0.20 -0.01 -0.04 2.12 2.27 3hi8C1 VAL 174 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 3hi8C1 VAL 174 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 3hi8C1 ASP 175 H 0.03 0.33 0.18 -0.55 8.40 8.39 3hi8C1 ASP 175 HA 0.05 0.08 0.75 -0.75 4.63 4.76 3hi8C1 ASP 175 HB2 -0.03 -0.03 -0.22 -0.04 2.71 2.39 3hi8C1 ASP 175 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 3hi8C1 LEU 176 H 0.17 0.18 -0.08 -0.55 8.37 8.09 3hi8C1 LEU 176 HA 0.08 0.18 0.92 -0.75 4.35 4.77 3hi8C1 LEU 176 HB2 0.11 -0.21 0.20 -0.04 1.64 1.69 3hi8C1 LEU 176 HB3 0.07 0.05 0.01 -0.04 1.64 1.74 3hi8C1 LEU 176 HG 0.08 -0.03 0.11 -0.04 1.64 1.75 3hi8C1 LEU 176 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 3hi8C1 LEU 176 HD23 0.06 0.23 -0.16 -0.04 0.89 0.98 3hi8C1 SER 177 H 0.06 0.19 0.07 -0.55 8.46 8.23 3hi8C1 SER 177 HA -0.43 0.22 0.91 -0.75 4.49 4.43 3hi8C1 SER 177 HB2 0.03 0.03 -0.02 -0.04 3.95 3.95 3hi8C1 SER 177 HB3 0.29 -0.02 -0.03 -0.04 3.93 4.14 3hi8C1 LEU 178 H -0.27 0.33 0.15 -0.55 8.37 8.03 3hi8C1 LEU 178 HA -0.06 0.26 1.02 -0.75 4.35 4.81 3hi8C1 LEU 178 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 3hi8C1 LEU 178 HB3 -0.06 0.11 0.04 -0.04 1.64 1.69 3hi8C1 LEU 178 HG -0.00 -0.13 -0.76 -0.04 1.64 0.71 3hi8C1 LEU 178 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 3hi8C1 LEU 178 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.76 3hi8C1 PRO 179 HA -0.02 0.09 0.58 -0.51 4.44 4.59 3hi8C1 PRO 179 HB2 -0.02 0.00 -0.17 -0.04 2.28 2.05 3hi8C1 PRO 179 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 3hi8C1 PRO 179 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 3hi8C1 PRO 179 HG3 -0.01 0.00 -0.02 -0.04 2.03 1.96 3hi8C1 PRO 179 HD2 -0.04 0.16 0.09 -0.04 3.68 3.85 3hi8C1 PRO 179 HD3 -0.04 0.13 -0.26 -0.04 3.65 3.43 3hi8C1 PRO 180 HA -0.02 0.10 0.28 -0.51 4.44 4.29 3hi8C1 PRO 180 HB2 -0.01 -0.20 0.21 -0.04 2.28 2.24 3hi8C1 PRO 180 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 3hi8C1 PRO 180 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 3hi8C1 PRO 180 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 3hi8C1 PRO 180 HD2 -0.00 0.12 0.16 -0.04 3.68 3.92 3hi8C1 PRO 180 HD3 -0.00 0.16 -0.14 -0.04 3.65 3.62 3hi8C1 ALA 181 H -0.02 0.06 0.01 -0.55 8.40 7.91 3hi8C1 ALA 181 HA -0.02 -0.11 0.30 -0.75 4.34 3.75 3hi8C1 ALA 181 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3hi8C1 ASP 182 H -0.02 0.02 0.08 -0.55 8.40 7.93 3hi8C1 ASP 182 HA -0.03 -0.09 0.37 -0.75 4.63 4.13 3hi8C1 ASP 182 HB2 -0.03 -0.08 -0.16 -0.04 2.71 2.40 3hi8C1 ASP 182 HB3 -0.05 0.25 0.11 -0.04 2.70 2.98 3hi8C1 LEU 183 H -0.04 -0.04 -0.12 -0.55 8.37 7.62 3hi8C1 LEU 183 HA -0.06 0.02 0.58 -0.75 4.35 4.13 3hi8C1 LEU 183 HB2 -0.06 0.29 -0.19 -0.04 1.64 1.64 3hi8C1 LEU 183 HB3 -0.05 -0.08 0.18 -0.04 1.64 1.65 3hi8C1 LEU 183 HG -0.10 0.08 0.25 -0.04 1.64 1.83 3hi8C1 LEU 183 HD13 -0.11 -0.06 0.14 -0.04 0.93 0.85 3hi8C1 LEU 183 HD23 -0.09 0.04 -0.01 -0.04 0.89 0.79 3hi8C1 ILE 184 H -0.03 0.08 -0.03 -0.55 8.25 7.71 3hi8C1 ILE 184 HA -0.03 -0.04 0.34 -0.75 4.18 3.69 3hi8C1 ILE 184 HB -0.05 0.05 -0.13 -0.04 1.89 1.72 3hi8C1 ILE 184 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 3hi8C1 ILE 184 HG13 -0.03 -0.04 -0.07 -0.04 1.21 1.02 3hi8C1 ILE 184 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3hi8C1 ILE 184 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.68 3hi8C1 SER 185 H -0.05 0.72 0.60 -0.55 8.46 9.19 3hi8C1 SER 185 HA -0.03 0.04 0.68 -0.75 4.49 4.44 3hi8C1 SER 185 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 3hi8C1 SER 185 HB3 -0.04 -0.10 -0.25 -0.04 3.93 3.50 3hi8C1 ILE 186 H -0.02 0.24 0.23 -0.55 8.25 8.15 3hi8C1 ILE 186 HA -0.03 0.25 0.79 -0.75 4.18 4.44 3hi8C1 ILE 186 HB -0.01 -0.08 -0.05 -0.04 1.89 1.71 3hi8C1 ILE 186 HG12 -0.04 0.18 0.04 -0.04 1.49 1.63 3hi8C1 ILE 186 HG13 -0.03 -0.06 -0.53 -0.04 1.21 0.55 3hi8C1 ILE 186 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 3hi8C1 ILE 186 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 3hi8C1 GLU 187 H 0.01 0.47 0.05 -0.55 8.60 8.59 3hi8C1 GLU 187 HA 0.01 0.09 0.63 -0.75 4.29 4.26 3hi8C1 GLU 187 HB2 0.01 0.12 0.04 -0.04 2.09 2.22 3hi8C1 GLU 187 HB3 0.03 -0.26 0.22 -0.04 1.99 1.94 3hi8C1 GLU 187 HG2 0.01 0.08 0.11 -0.04 2.34 2.50 3hi8C1 GLU 187 HG3 0.01 0.00 0.05 -0.04 2.34 2.37 3hi8C1 ALA 188 H 0.01 0.19 0.00 -0.55 8.40 8.06 3hi8C1 ALA 188 HA 0.03 0.15 0.75 -0.75 4.34 4.52 3hi8C1 ALA 188 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3hi8C1 GLY 189 H 0.04 0.31 0.26 -0.55 8.43 8.50 3hi8C1 GLY 189 HA2 0.03 0.18 0.75 -0.51 4.01 4.45 3hi8C1 GLY 189 HA3 0.04 -0.15 0.36 -0.51 4.01 3.74 3hi8C1 ALA 190 H 0.03 0.02 0.11 -0.55 8.40 8.02 3hi8C1 ALA 190 HA 0.02 0.33 0.87 -0.75 4.34 4.81 3hi8C1 ALA 190 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 3hi8C1 ALA 191 H 0.04 -0.03 -0.12 -0.55 8.40 7.75 3hi8C1 ALA 191 HA -0.01 0.08 0.41 -0.75 4.34 4.06 3hi8C1 ALA 191 HB3 0.04 0.08 -0.44 -0.04 1.41 1.05 3hi8C1 ASP 192 H -0.05 0.17 0.22 -0.55 8.40 8.19 3hi8C1 ASP 192 HA -0.04 0.21 0.67 -0.75 4.63 4.72 3hi8C1 ASP 192 HB2 -0.08 -0.07 0.15 -0.04 2.71 2.68 3hi8C1 ASP 192 HB3 -0.04 0.37 0.18 -0.04 2.70 3.17 3hi8C1 SER 193 H -0.04 0.22 0.09 -0.55 8.46 8.18 3hi8C1 SER 193 HA -0.18 0.07 0.98 -0.75 4.49 4.61 3hi8C1 SER 193 HB2 0.21 0.05 -0.00 -0.04 3.95 4.16 3hi8C1 SER 193 HB3 -0.33 0.06 0.18 -0.04 3.93 3.79 3hi8C1 LEU 194 H -0.41 0.13 0.25 -0.55 8.37 7.79 3hi8C1 LEU 194 HA -0.13 0.25 1.08 -0.75 4.35 4.79 3hi8C1 LEU 194 HB2 -0.23 0.03 0.01 -0.04 1.64 1.41 3hi8C1 LEU 194 HB3 -0.21 0.02 -0.16 -0.04 1.64 1.25 3hi8C1 LEU 194 HG -0.08 0.08 -0.16 -0.04 1.64 1.44 3hi8C1 LEU 194 HD13 0.03 0.05 -0.19 -0.04 0.93 0.77 3hi8C1 LEU 194 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 3hi8C1 PHE 195 H 0.04 0.56 0.23 -0.55 8.34 8.62 3hi8C1 PHE 195 HA 0.02 0.30 0.40 -0.75 4.62 4.59 3hi8C1 PHE 195 HB2 0.05 0.01 -0.19 -0.04 3.15 2.98 3hi8C1 PHE 195 HB3 0.05 -0.03 -0.08 -0.04 3.06 2.96 3hi8C1 PHE 195 HD2 0.03 0.02 -0.50 -0.04 7.28 6.80 3hi8C1 PHE 195 HE2 0.04 0.09 -0.10 -0.04 7.38 7.36 3hi8C1 PHE 195 HZ 0.06 0.63 0.25 -0.04 7.32 8.21 3hi8C1 SER 196 H 0.26 0.28 0.06 -0.55 8.46 8.52 3hi8C1 SER 196 HA 0.26 0.06 0.74 -0.75 4.49 4.79 3hi8C1 SER 196 HB2 0.17 0.08 0.05 -0.04 3.95 4.21 3hi8C1 SER 196 HB3 0.22 0.08 0.17 -0.04 3.93 4.37 3hi8C1 LEU 197 H 0.15 0.29 0.52 -0.55 8.37 8.78 3hi8C1 LEU 197 HA 0.09 0.04 0.31 -0.75 4.35 4.04 3hi8C1 LEU 197 HB2 0.05 -0.03 -0.09 -0.04 1.64 1.53 3hi8C1 LEU 197 HB3 0.05 0.04 -0.05 -0.04 1.64 1.65 3hi8C1 LEU 197 HG 0.01 -0.13 -0.33 -0.04 1.64 1.15 3hi8C1 LEU 197 HD13 -0.01 -0.01 -0.39 -0.04 0.93 0.49 3hi8C1 LEU 197 HD23 0.01 0.26 0.17 -0.04 0.89 1.29 3hi8C1 ASP 198 H 0.07 0.14 -0.19 -0.55 8.40 7.88 3hi8C1 ASP 198 HA -0.03 0.13 0.48 -0.75 4.63 4.45 3hi8C1 ASP 198 HB2 -0.03 0.07 0.11 -0.04 2.71 2.83 3hi8C1 ASP 198 HB3 -0.09 -0.05 0.09 -0.04 2.70 2.61 3hi8C1 TYR 199 H 0.15 0.14 -0.10 -0.55 8.29 7.93 3hi8C1 TYR 199 HA -0.00 0.08 0.41 -0.75 4.56 4.29 3hi8C1 TYR 199 HB2 0.05 -0.03 0.14 -0.04 3.06 3.18 3hi8C1 TYR 199 HB3 0.03 0.10 0.20 -0.04 2.98 3.27 3hi8C1 TYR 199 HD2 0.03 -0.01 0.07 -0.04 7.15 7.20 3hi8C1 TYR 199 HE2 0.03 -0.00 0.02 -0.04 6.85 6.85 3hi8C1 LEU 200 H 0.05 0.13 -1.25 -0.55 8.37 6.76 3hi8C1 LEU 200 HA -0.05 0.13 0.75 -0.75 4.35 4.43 3hi8C1 LEU 200 HB2 0.04 0.23 0.06 -0.04 1.64 1.93 3hi8C1 LEU 200 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.50 3hi8C1 LEU 200 HG 0.10 0.18 -0.25 -0.04 1.64 1.64 3hi8C1 LEU 200 HD13 0.12 -0.05 -0.28 -0.04 0.93 0.69 3hi8C1 LEU 200 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.67 3hi8C1 LYS 201 H -0.02 0.34 0.11 -0.55 8.42 8.29 3hi8C1 LYS 201 HA -0.03 0.03 0.37 -0.75 4.32 3.93 3hi8C1 LYS 201 HB2 -0.05 0.29 0.43 -0.04 1.87 2.49 3hi8C1 LYS 201 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.68 3hi8C1 LYS 201 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 3hi8C1 LYS 201 HG3 -0.01 0.10 0.01 -0.04 1.46 1.51 3hi8C1 LYS 201 HD2 -0.04 -0.11 0.05 -0.04 1.69 1.55 3hi8C1 LYS 201 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 3hi8C1 LYS 201 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3hi8C1 LYS 201 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 3hi8C1 ASP 202 H -0.07 0.37 0.00 -0.55 8.40 8.16 3hi8C1 ASP 202 HA -0.06 0.05 0.32 -0.75 4.63 4.19 3hi8C1 ASP 202 HB2 -0.04 0.02 0.00 -0.04 2.71 2.64 3hi8C1 ASP 202 HB3 -0.03 0.02 -0.00 -0.04 2.70 2.65 3hi8C1 MET 203 H -0.14 0.11 -0.91 -0.55 8.47 6.98 3hi8C1 MET 203 HA -0.39 0.08 0.41 -0.75 4.52 3.86 3hi8C1 MET 203 HB2 -0.30 0.20 0.04 -0.04 2.15 2.06 3hi8C1 MET 203 HB3 -0.97 -0.07 -0.07 -0.04 2.03 0.88 3hi8C1 MET 203 HG2 -0.36 -0.06 -0.13 -0.04 2.63 2.03 3hi8C1 MET 203 HG3 -0.14 0.10 -0.19 -0.04 2.56 2.28 3hi8C1 MET 203 HE3 -0.19 -0.04 -0.03 -0.04 2.10 1.80 3hi8C1 ASN 204 H -0.12 0.65 0.06 -0.55 8.53 8.57 3hi8C1 ASN 204 HA -0.11 0.11 0.85 -0.75 4.76 4.86 3hi8C1 ASN 204 HB2 -0.04 0.10 0.06 -0.04 2.88 2.96 3hi8C1 ASN 204 HB3 -0.01 0.00 0.17 -0.04 2.79 2.91 3hi8C1 ASN 204 HD21 0.13 -0.04 -0.12 -0.04 7.03 6.96 3hi8C1 ASN 204 HD22 0.06 -0.02 -0.16 -0.04 7.74 7.59 3hi8C1 LYS 205 H -0.09 0.24 -0.44 -0.55 8.42 7.58 3hi8C1 LYS 205 HA -0.04 0.05 0.49 -0.75 4.32 4.07 3hi8C1 LYS 205 HB2 -0.05 0.18 -0.00 -0.04 1.87 1.96 3hi8C1 LYS 205 HB3 -0.05 0.08 -0.03 -0.04 1.79 1.74 3hi8C1 LYS 205 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.27 3hi8C1 LYS 205 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 3hi8C1 LYS 205 HD2 -0.04 -0.04 -0.10 -0.04 1.69 1.47 3hi8C1 LYS 205 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 3hi8C1 LYS 205 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 3hi8C1 LYS 205 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3hi8C1 ALA 206 H -0.08 0.12 -0.58 -0.55 8.40 7.31 3hi8C1 ALA 206 HA -0.04 0.18 0.65 -0.75 4.34 4.37 3hi8C1 ALA 206 HB3 -0.06 0.02 -0.05 -0.04 1.41 1.28 3hi8C1 ILE 207 H -0.06 0.26 -0.58 -0.55 8.25 7.33 3hi8C1 ILE 207 HA -0.04 0.19 0.88 -0.75 4.18 4.46 3hi8C1 ILE 207 HB -0.02 0.04 0.15 -0.04 1.89 2.03 3hi8C1 ILE 207 HG12 -0.46 -0.04 -0.08 -0.04 1.49 0.87 3hi8C1 ILE 207 HG13 -0.22 0.04 -0.19 -0.04 1.21 0.80 3hi8C1 ILE 207 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 3hi8C1 ILE 207 HD13 -0.18 -0.10 -0.11 -0.04 0.88 0.45 3hi8C1 PRO 208 HA -0.02 0.12 0.40 -0.51 4.44 4.42 3hi8C1 PRO 208 HB2 -0.01 -0.03 0.18 -0.04 2.28 2.38 3hi8C1 PRO 208 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 3hi8C1 PRO 208 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 3hi8C1 PRO 208 HG3 -0.02 0.05 -0.06 -0.04 2.03 1.95 3hi8C1 PRO 208 HD2 -0.03 0.37 -0.70 -0.04 3.68 3.28 3hi8C1 PRO 208 HD3 -0.03 0.21 -0.65 -0.04 3.65 3.14 3hi8C1 THR 209 H -0.01 0.30 0.12 -0.55 8.28 8.14 3hi8C1 THR 209 HA -0.04 -0.04 0.72 -0.75 4.39 4.28 3hi8C1 THR 209 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 3hi8C1 THR 209 HG23 -0.07 0.02 -0.16 -0.04 1.22 0.98 3hi8C1 ASP 210 H -0.02 -0.01 0.11 -0.55 8.40 7.94 3hi8C1 ASP 210 HA 0.01 -0.03 0.29 -0.75 4.63 4.14 3hi8C1 ASP 210 HB2 0.00 0.34 0.26 -0.04 2.71 3.27 3hi8C1 ASP 210 HB3 0.01 0.03 0.24 -0.04 2.70 2.94 3hi8C1 ALA 211 H 0.05 -0.05 -0.15 -0.55 8.40 7.71 3hi8C1 ALA 211 HA 0.09 0.36 1.00 -0.75 4.34 5.04 3hi8C1 ALA 211 HB3 0.31 0.04 -0.05 -0.04 1.41 1.66 3hi8C1 GLU 212 H -0.00 0.25 0.04 -0.55 8.60 8.34 3hi8C1 GLU 212 HA -0.08 -0.02 0.43 -0.75 4.29 3.86 3hi8C1 GLU 212 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 3hi8C1 GLU 212 HB3 -0.11 0.06 -0.10 -0.04 1.99 1.80 3hi8C1 GLU 212 HG2 -0.06 0.02 -0.11 -0.04 2.34 2.14 3hi8C1 GLU 212 HG3 -0.04 -0.06 -0.07 -0.04 2.34 2.13 3hi8C1 VAL 213 H -0.16 1.44 0.60 -0.55 8.24 9.57 3hi8C1 VAL 213 HA -0.78 0.20 0.96 -0.75 4.13 3.75 3hi8C1 VAL 213 HB -0.13 -0.01 -0.00 -0.04 2.12 1.94 3hi8C1 VAL 213 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.61 3hi8C1 VAL 213 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 3hi8C1 THR 214 H -0.25 0.35 0.21 -0.55 8.28 8.05 3hi8C1 THR 214 HA -0.08 0.31 1.13 -0.75 4.39 5.00 3hi8C1 THR 214 HB 0.01 0.04 0.03 -0.04 4.32 4.35 3hi8C1 THR 214 HG23 -0.07 0.05 -0.15 -0.04 1.22 1.00 3hi8C1 VAL 215 H -0.04 0.55 0.16 -0.55 8.24 8.35 3hi8C1 VAL 215 HA 0.03 0.36 1.05 -0.75 4.13 4.82 3hi8C1 VAL 215 HB 0.10 -0.04 0.08 -0.04 2.12 2.22 3hi8C1 VAL 215 HG13 0.15 0.01 -0.18 -0.04 0.97 0.90 3hi8C1 VAL 215 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 3hi8C1 GLU 216 H 0.07 0.68 0.27 -0.55 8.60 9.07 3hi8C1 GLU 216 HA 0.09 0.01 0.51 -0.75 4.29 4.15 3hi8C1 GLU 216 HB2 0.09 -0.06 0.24 -0.04 2.09 2.33 3hi8C1 GLU 216 HB3 0.11 -0.02 -0.01 -0.04 1.99 2.02 3hi8C1 GLU 216 HG2 0.10 0.02 -0.03 -0.04 2.34 2.39 3hi8C1 GLU 216 HG3 0.19 0.02 -0.05 -0.04 2.34 2.46 3hi8C1 LEU 217 H 0.11 0.15 -0.06 -0.55 8.37 8.02 3hi8C1 LEU 217 HA 0.16 0.12 0.90 -0.75 4.35 4.77 3hi8C1 LEU 217 HB2 0.18 0.18 0.18 -0.04 1.64 2.13 3hi8C1 LEU 217 HB3 0.12 0.00 -0.00 -0.04 1.64 1.72 3hi8C1 LEU 217 HG 0.15 0.15 0.03 -0.04 1.64 1.93 3hi8C1 LEU 217 HD13 0.09 -0.13 -0.20 -0.04 0.93 0.65 3hi8C1 LEU 217 HD23 0.29 -0.03 -0.15 -0.04 0.89 0.97 3hi8C1 GLY 218 H 0.13 0.21 0.07 -0.55 8.43 8.30 3hi8C1 GLY 218 HA2 0.10 0.07 0.64 -0.51 4.01 4.31 3hi8C1 GLY 218 HA3 0.21 0.03 0.24 -0.51 4.01 3.99 3hi8C1 GLU 219 H -0.10 0.19 0.10 -0.55 8.60 8.25 3hi8C1 GLU 219 HA -0.20 0.37 1.19 -0.75 4.29 4.90 3hi8C1 GLU 219 HB2 -0.28 0.03 0.13 -0.04 2.09 1.93 3hi8C1 GLU 219 HB3 -0.16 0.06 0.15 -0.04 1.99 2.00 3hi8C1 GLU 219 HG2 -0.04 -0.17 -0.13 -0.04 2.34 1.96 3hi8C1 GLU 219 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 3hi8C1 GLU 220 H -0.29 0.33 0.32 -0.55 8.60 8.42 3hi8C1 GLU 220 HA -0.31 -0.05 0.46 -0.75 4.29 3.63 3hi8C1 GLU 220 HB2 -0.25 -0.05 0.10 -0.04 2.09 1.85 3hi8C1 GLU 220 HB3 -0.37 0.11 0.08 -0.04 1.99 1.77 3hi8C1 GLU 220 HG2 -0.13 0.03 0.13 -0.04 2.34 2.33 3hi8C1 GLU 220 HG3 -0.20 0.04 0.10 -0.04 2.34 2.24 3hi8C1 PHE 221 H -0.06 0.15 -0.17 -0.55 8.34 7.71 3hi8C1 PHE 221 HA 0.04 0.29 0.92 -0.75 4.62 5.11 3hi8C1 PHE 221 HB2 0.09 -0.05 -0.25 -0.04 3.15 2.89 3hi8C1 PHE 221 HB3 0.06 0.04 0.06 -0.04 3.06 3.18 3hi8C1 PHE 221 HD2 0.03 -0.02 -0.04 -0.04 7.28 7.21 3hi8C1 PHE 221 HE2 0.01 -0.11 0.02 -0.04 7.38 7.26 3hi8C1 PHE 221 HZ 0.01 -0.09 0.03 -0.04 7.32 7.23 3hi8C1 PRO 222 HA 0.45 0.22 0.49 -0.51 4.44 5.09 3hi8C1 PRO 222 HB2 0.11 -0.04 0.09 -0.04 2.28 2.40 3hi8C1 PRO 222 HB3 0.10 0.01 -0.05 -0.04 2.02 2.03 3hi8C1 PRO 222 HG2 0.11 0.00 0.04 -0.04 2.03 2.14 3hi8C1 PRO 222 HG3 0.16 0.08 -0.05 -0.04 2.03 2.17 3hi8C1 PRO 222 HD2 0.22 0.10 0.16 -0.04 3.68 4.12 3hi8C1 PRO 222 HD3 0.24 0.16 -0.15 -0.04 3.65 3.87 3hi8C1 VAL 223 H -0.14 0.13 0.26 -0.55 8.24 7.94 3hi8C1 VAL 223 HA 0.12 0.13 0.57 -0.75 4.13 4.19 3hi8C1 VAL 223 HB 0.13 0.01 0.07 -0.04 2.12 2.29 3hi8C1 VAL 223 HG13 -0.69 -0.01 -0.08 -0.04 0.97 0.15 3hi8C1 VAL 223 HG23 0.09 0.08 -0.14 -0.04 0.95 0.93 3hi8C1 LYS 224 H 0.04 0.17 0.24 -0.55 8.42 8.32 3hi8C1 LYS 224 HA -0.08 0.25 0.81 -0.75 4.32 4.54 3hi8C1 LYS 224 HB2 0.03 -0.08 0.16 -0.04 1.87 1.94 3hi8C1 LYS 224 HB3 -0.24 -0.01 -0.08 -0.04 1.79 1.42 3hi8C1 LYS 224 HG2 -0.06 0.03 -0.11 -0.04 1.46 1.28 3hi8C1 LYS 224 HG3 0.02 0.10 -0.11 -0.04 1.46 1.42 3hi8C1 LYS 224 HD2 0.09 -0.04 -0.03 -0.04 1.69 1.67 3hi8C1 LYS 224 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 3hi8C1 LYS 224 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3hi8C1 LYS 224 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 3hi8C1 LEU 225 H -0.07 0.26 0.24 -0.55 8.37 8.26 3hi8C1 LEU 225 HA -0.01 0.65 1.21 -0.75 4.35 5.45 3hi8C1 LEU 225 HB2 0.17 -0.15 0.28 -0.04 1.64 1.90 3hi8C1 LEU 225 HB3 0.20 -0.00 0.04 -0.04 1.64 1.83 3hi8C1 LEU 225 HG -0.01 0.03 -0.23 -0.04 1.64 1.39 3hi8C1 LEU 225 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 3hi8C1 LEU 225 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 3hi8C1 HIS 226 H 0.05 0.40 0.24 -0.55 8.41 8.55 3hi8C1 HIS 226 HA 0.05 0.07 0.75 -0.75 4.63 4.75 3hi8C1 HIS 226 HB2 -0.03 -0.02 0.10 -0.04 3.26 3.27 3hi8C1 HIS 226 HB3 -0.01 0.01 -0.02 -0.04 3.20 3.14 3hi8C1 HIS 226 HD2 0.00 0.03 -0.12 -0.04 6.97 6.83 3hi8C1 HIS 226 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 3hi8C1 TYR 227 H 0.20 0.10 0.21 -0.55 8.29 8.25 3hi8C1 TYR 227 HA 0.04 0.31 0.95 -0.75 4.56 5.10 3hi8C1 TYR 227 HB2 0.04 0.08 0.08 -0.04 3.06 3.22 3hi8C1 TYR 227 HB3 0.03 -0.11 -0.13 -0.04 2.98 2.73 3hi8C1 TYR 227 HD2 0.05 -0.02 -0.16 -0.04 7.15 6.98 3hi8C1 TYR 227 HE2 0.02 -0.06 -0.16 -0.04 6.85 6.61 3hi8C1 GLN 228 H 0.19 0.22 0.00 -0.55 8.47 8.33 3hi8C1 GLN 228 HA 0.07 1.03 0.82 -0.75 4.36 5.52 3hi8C1 GLN 228 HB2 0.03 -0.02 0.13 -0.04 2.15 2.26 3hi8C1 GLN 228 HB3 0.02 -0.17 0.03 -0.04 2.02 1.86 3hi8C1 GLN 228 HG2 0.04 0.30 0.02 -0.04 2.40 2.71 3hi8C1 GLN 228 HG3 0.03 -0.08 -0.34 -0.04 2.39 1.96 3hi8C1 GLN 228 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.88 3hi8C1 GLN 228 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 3hi8C1 ILE 229 H 0.10 0.20 -0.14 -0.55 8.25 7.86 3hi8C1 ILE 229 HA 0.12 0.05 0.32 -0.75 4.18 3.92 3hi8C1 ILE 229 HB -0.01 -0.09 -0.05 -0.04 1.89 1.69 3hi8C1 ILE 229 HG12 0.00 -0.13 -0.10 -0.04 1.49 1.22 3hi8C1 ILE 229 HG13 -0.10 0.06 -0.15 -0.04 1.21 0.98 3hi8C1 ILE 229 HG23 -0.04 0.02 -0.20 -0.04 0.93 0.68 3hi8C1 ILE 229 HD13 -0.38 0.03 -0.09 -0.04 0.88 0.40 3hi8C1 ALA 230 H 0.01 -0.12 -0.21 -0.55 8.40 7.53 3hi8C1 ALA 230 HA -0.00 0.33 0.77 -0.75 4.34 4.67 3hi8C1 ALA 230 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 3hi8C1 GLU 231 H -0.02 0.14 0.11 -0.55 8.60 8.28 3hi8C1 GLU 231 HA -0.01 0.24 0.59 -0.75 4.29 4.35 3hi8C1 GLU 231 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.08 3hi8C1 GLU 231 HB3 -0.02 0.06 0.11 -0.04 1.99 2.10 3hi8C1 GLU 231 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 3hi8C1 GLU 231 HG3 -0.02 -0.05 -0.00 -0.04 2.34 2.23 3hi8C1 GLY 232 H -0.01 -0.36 -0.63 -0.55 8.43 6.89 3hi8C1 GLY 232 HA2 0.01 0.17 0.22 -0.51 4.01 3.89 3hi8C1 GLY 232 HA3 -0.00 0.20 0.73 -0.51 4.01 4.43 3hi8C1 MET 233 H -0.02 -0.26 0.01 -0.55 8.47 7.66 3hi8C1 MET 233 HA -0.04 0.39 1.04 -0.75 4.52 5.16 3hi8C1 MET 233 HB2 -0.09 0.02 0.24 -0.04 2.15 2.28 3hi8C1 MET 233 HB3 -0.07 0.15 0.05 -0.04 2.03 2.11 3hi8C1 MET 233 HG2 -0.04 0.11 -0.14 -0.04 2.63 2.52 3hi8C1 MET 233 HG3 -0.04 -0.34 0.12 -0.04 2.56 2.27 3hi8C1 MET 233 HE3 -0.04 0.02 0.02 -0.04 2.10 2.06 3hi8C1 GLY 234 H 0.00 0.20 -0.03 -0.55 8.43 8.06 3hi8C1 GLY 234 HA2 -0.03 0.18 0.68 -0.51 4.01 4.33 3hi8C1 GLY 234 HA3 -0.02 0.01 0.24 -0.51 4.01 3.73 3hi8C1 THR 235 H -0.00 0.24 0.23 -0.55 8.28 8.20 3hi8C1 THR 235 HA 0.09 0.90 1.11 -0.75 4.39 5.73 3hi8C1 THR 235 HB 0.02 -0.12 0.16 -0.04 4.32 4.34 3hi8C1 THR 235 HG23 0.09 -0.05 0.05 -0.04 1.22 1.26 3hi8C1 ILE 236 H 0.11 0.17 0.10 -0.55 8.25 8.09 3hi8C1 ILE 236 HA -0.11 0.14 0.63 -0.75 4.18 4.08 3hi8C1 ILE 236 HB -0.12 0.05 -0.12 -0.04 1.89 1.66 3hi8C1 ILE 236 HG12 -0.03 -0.17 -0.11 -0.04 1.49 1.14 3hi8C1 ILE 236 HG13 0.08 0.04 0.15 -0.04 1.21 1.43 3hi8C1 ILE 236 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.68 3hi8C1 ILE 236 HD13 -0.48 0.02 -0.09 -0.04 0.88 0.29 3hi8C1 THR 237 H -0.18 0.34 -0.01 -0.55 8.28 7.88 3hi8C1 THR 237 HA -0.09 0.65 1.04 -0.75 4.39 5.23 3hi8C1 THR 237 HB -0.13 -0.14 0.32 -0.04 4.32 4.33 3hi8C1 THR 237 HG23 -0.18 0.00 -0.12 -0.04 1.22 0.88 3hi8C1 TYR 238 H 0.07 0.27 0.33 -0.55 8.29 8.41 3hi8C1 TYR 238 HA -0.04 0.33 1.13 -0.75 4.56 5.22 3hi8C1 TYR 238 HB2 -0.02 -0.02 0.11 -0.04 3.06 3.09 3hi8C1 TYR 238 HB3 -0.04 0.02 -0.13 -0.04 2.98 2.79 3hi8C1 TYR 238 HD2 -0.02 0.02 -0.18 -0.04 7.15 6.93 3hi8C1 TYR 238 HE2 -0.07 0.01 -0.13 -0.04 6.85 6.62 3hi8C1 MET 239 H 0.02 0.53 0.32 -0.55 8.47 8.80 3hi8C1 MET 239 HA -0.06 0.52 0.98 -0.75 4.52 5.20 3hi8C1 MET 239 HB2 -0.02 0.02 0.08 -0.04 2.15 2.18 3hi8C1 MET 239 HB3 0.00 -0.07 -0.02 -0.04 2.03 1.90 3hi8C1 MET 239 HG2 0.03 -0.09 -0.19 -0.04 2.63 2.33 3hi8C1 MET 239 HG3 -0.02 0.12 -0.33 -0.04 2.56 2.29 3hi8C1 MET 239 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 3hi8C1 LEU 240 H -0.25 0.24 0.11 -0.55 8.37 7.93 3hi8C1 LEU 240 HA 0.00 0.17 0.79 -0.75 4.35 4.57 3hi8C1 LEU 240 HB2 -0.05 0.06 -0.10 -0.04 1.64 1.51 3hi8C1 LEU 240 HB3 -0.27 -0.03 -0.05 -0.04 1.64 1.25 3hi8C1 LEU 240 HG 0.08 -0.03 0.10 -0.04 1.64 1.75 3hi8C1 LEU 240 HD13 0.17 0.04 -0.21 -0.04 0.93 0.89 3hi8C1 LEU 240 HD23 0.43 0.00 -0.11 -0.04 0.89 1.17 3hi8C1 ALA 241 H 0.04 0.12 0.09 -0.55 8.40 8.10 3hi8C1 ALA 241 HA 0.13 0.07 0.39 -0.75 4.34 4.18 3hi8C1 ALA 241 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 3hi8C1 PRO 242 HA -0.68 0.36 0.48 -0.51 4.44 4.09 3hi8C1 PRO 242 HB2 -0.05 -0.01 -0.07 -0.04 2.28 2.11 3hi8C1 PRO 242 HB3 -0.22 -0.08 -0.02 -0.04 2.02 1.65 3hi8C1 PRO 242 HG2 0.15 0.02 -0.22 -0.04 2.03 1.94 3hi8C1 PRO 242 HG3 -0.01 0.08 -0.56 -0.04 2.03 1.51 3hi8C1 PRO 242 HD2 0.30 0.04 0.11 -0.04 3.68 4.08 3hi8C1 PRO 242 HD3 1.28 0.31 -0.20 -0.04 3.65 5.01 3hi8C1 ARG 243 H -0.30 0.24 0.14 -0.55 8.46 7.98 3hi8C1 ARG 243 HA -0.14 0.09 0.49 -0.75 4.34 4.03 3hi8C1 ARG 243 HB2 -0.22 -0.08 -0.23 -0.04 1.90 1.33 3hi8C1 ARG 243 HB3 -0.24 0.01 -0.01 -0.04 1.80 1.52 3hi8C1 ARG 243 HG2 -0.14 0.16 -0.93 -0.04 1.67 0.72 3hi8C1 ARG 243 HG3 -0.23 -0.10 -0.34 -0.04 1.67 0.97 3hi8C1 ARG 243 HD2 -0.24 -0.09 -0.00 -0.04 3.22 2.85 3hi8C1 ARG 243 HD3 -0.11 0.12 0.18 -0.04 3.22 3.36 3hi8C1 ILE 244 H -0.11 0.14 0.11 -0.55 8.25 7.83 3hi8C1 ILE 244 HA -0.09 0.07 0.47 -0.75 4.18 3.87 3hi8C1 ILE 244 HB -0.07 0.02 0.17 -0.04 1.89 1.98 3hi8C1 ILE 244 HG12 -0.06 -0.01 0.04 -0.04 1.49 1.42 3hi8C1 ILE 244 HG13 -0.04 0.03 0.06 -0.04 1.21 1.21 3hi8C1 ILE 244 HG23 -0.05 -0.06 -0.04 -0.04 0.93 0.75 3hi8C1 ILE 244 HD13 -0.04 0.01 0.04 -0.04 0.88 0.84 3hi8C1 GLN 245 H -0.09 0.12 0.17 -0.55 8.47 8.12 3hi8C1 GLN 245 HA -0.08 0.23 0.59 -0.75 4.36 4.34 3hi8C1 GLN 245 HB2 -0.13 0.00 0.14 -0.04 2.15 2.12 3hi8C1 GLN 245 HB3 -0.09 0.01 0.14 -0.04 2.02 2.04 3hi8C1 GLN 245 HG2 -0.07 -0.01 0.12 -0.04 2.40 2.40 3hi8C1 GLN 245 HG3 -0.09 0.01 -0.01 -0.04 2.39 2.26 3hi8C1 GLN 245 HE21 -0.12 0.30 0.05 -0.04 6.97 7.16 3hi8C1 GLN 245 HE22 -0.12 -0.02 0.09 -0.04 7.69 7.59 3hi8C1 SER 246 H -0.05 0.13 -0.45 -0.55 8.46 7.55 3hi8C1 SER 246 HA -0.03 0.09 0.78 -0.75 4.49 4.57 3hi8C1 SER 246 HB2 -0.02 0.04 -0.05 -0.04 3.95 3.88 3hi8C1 SER 246 HB3 -0.03 0.00 0.00 -0.04 3.93 3.86 3hi8C1 ASP 247 H -0.03 0.23 0.13 -0.55 8.40 8.19 3hi8C1 ASP 247 HA -0.02 0.03 0.13 -0.75 4.63 4.02 3hi8C1 ASP 247 HB2 -0.00 0.21 -0.00 -0.04 2.71 2.87 3hi8C1 ASP 247 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66