============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 12 0.900 -42.050 -82.892 -13.142 -99.200 -91.000 TRP 23 1.040 -48.654 -98.703 -17.722 -99.200 -91.000 TRP6 23 1.020 -47.432-100.575 -18.492 -99.200 -91.000 PHE 32 1.000 -48.644-108.414 -16.032 -99.200 -91.000 PHE 40 1.000 -42.782 -99.741 -16.883 -99.200 -91.000 HIS 62 0.900 -53.732-108.310 -15.439 -99.200 -91.000 TRP 80 1.040 -29.682 -97.902 -2.991 -99.200 -91.000 TRP6 80 1.020 -28.564 -97.415 -5.009 -99.200 -91.000 HIS 84 0.900 -25.173 -98.364 -3.478 -99.200 -91.000 HIS 87 0.900 -21.061 -93.646 4.374 -99.200 -91.000 TRP 117 1.040 -30.885 -87.432 -5.053 -99.200 -91.000 TRP6 117 1.020 -32.795 -88.141 -3.850 -99.200 -91.000 HIS 120 0.900 -25.470 -82.809 -7.944 -99.200 -91.000 TYR 130 0.840 -39.394 -97.421 -8.443 -99.200 -91.000 TRP 133 1.040 -33.876-101.434 -8.134 -99.200 -91.000 TRP6 133 1.020 -34.216-100.080 -6.228 -99.200 -91.000 TYR 145 0.840 -49.476-113.561 -14.354 -99.200 -91.000 PHE 161 1.000 -39.486-125.015 -39.906 -99.200 -91.000 TYR 164 0.840 -42.005-126.280 -34.669 -99.200 -91.000 PHE 168 1.000 -38.372-123.732 -30.381 -99.200 -91.000 TYR 169 0.840 -36.894-118.915 -32.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4eH1 PRO 1 HA -0.07 -0.13 0.19 -0.51 4.44 3.92 3h4eH1 PRO 1 HB2 -0.10 -0.03 -0.24 -0.04 2.28 1.87 3h4eH1 PRO 1 HB3 -0.09 0.08 -0.26 -0.04 2.02 1.71 3h4eH1 PRO 1 HG2 -0.10 -0.02 -0.10 -0.04 2.03 1.77 3h4eH1 PRO 1 HG3 -0.10 -0.02 -0.08 -0.04 2.03 1.79 3h4eH1 PRO 1 HD2 -0.17 0.05 -0.26 -0.04 3.68 3.26 3h4eH1 PRO 1 HD3 -0.11 -0.19 -0.18 -0.04 3.65 3.13 3h4eH1 ILE 2 H -0.05 0.66 0.24 -0.55 8.25 8.55 3h4eH1 ILE 2 HA -0.04 0.24 1.02 -0.75 4.18 4.64 3h4eH1 ILE 2 HB 0.00 0.00 0.11 -0.04 1.89 1.96 3h4eH1 ILE 2 HG12 0.09 -0.00 -0.14 -0.04 1.49 1.40 3h4eH1 ILE 2 HG13 0.07 -0.09 -0.21 -0.04 1.21 0.94 3h4eH1 ILE 2 HG23 0.01 0.00 -0.29 -0.04 0.93 0.61 3h4eH1 ILE 2 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 3h4eH1 VAL 3 H -0.04 0.62 0.27 -0.55 8.24 8.55 3h4eH1 VAL 3 HA -0.03 0.22 1.03 -0.75 4.13 4.59 3h4eH1 VAL 3 HB -0.04 0.02 0.03 -0.04 2.12 2.09 3h4eH1 VAL 3 HG13 -0.06 -0.00 -0.30 -0.04 0.97 0.56 3h4eH1 VAL 3 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.62 3h4eH1 GLN 4 H -0.02 0.15 0.14 -0.55 8.47 8.19 3h4eH1 GLN 4 HA -0.01 0.23 0.67 -0.75 4.36 4.50 3h4eH1 GLN 4 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 3h4eH1 GLN 4 HB3 -0.02 -0.05 0.18 -0.04 2.02 2.09 3h4eH1 GLN 4 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 3h4eH1 GLN 4 HG3 -0.01 0.28 -0.24 -0.04 2.39 2.38 3h4eH1 GLN 4 HE21 -0.01 0.07 0.02 -0.04 6.97 7.02 3h4eH1 GLN 4 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.66 3h4eH1 ASN 5 H -0.01 0.56 0.19 -0.55 8.53 8.72 3h4eH1 ASN 5 HA -0.01 0.21 0.74 -0.75 4.76 4.94 3h4eH1 ASN 5 HB2 -0.01 -0.15 0.22 -0.04 2.88 2.89 3h4eH1 ASN 5 HB3 -0.01 0.11 0.06 -0.04 2.79 2.90 3h4eH1 ASN 5 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 3h4eH1 ASN 5 HD22 -0.00 0.06 0.00 -0.04 7.74 7.76 3h4eH1 LEU 6 H -0.01 0.13 0.16 -0.55 8.37 8.10 3h4eH1 LEU 6 HA -0.01 0.22 0.59 -0.75 4.35 4.40 3h4eH1 GLN 7 H -0.01 0.03 -0.02 -0.55 8.47 7.93 3h4eH1 GLN 7 HA -0.01 0.18 0.55 -0.75 4.36 4.34 3h4eH1 GLY 8 H -0.01 0.15 -0.89 -0.55 8.43 7.13 3h4eH1 GLY 8 HA2 -0.01 0.10 0.16 -0.51 4.01 3.75 3h4eH1 GLY 8 HA3 -0.01 0.11 0.35 -0.51 4.01 3.95 3h4eH1 GLN 9 H -0.01 -0.11 -0.32 -0.55 8.47 7.49 3h4eH1 GLN 9 HA -0.00 0.22 0.73 -0.75 4.36 4.55 3h4eH1 MET 10 H -0.00 0.19 0.14 -0.55 8.47 8.26 3h4eH1 MET 10 HA -0.00 0.31 0.85 -0.75 4.52 4.92 3h4eH1 MET 10 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 3h4eH1 MET 10 HB3 0.01 0.01 -0.10 -0.04 2.03 1.91 3h4eH1 MET 10 HG2 -0.00 -0.00 -0.01 -0.04 2.63 2.57 3h4eH1 MET 10 HG3 0.00 0.05 -0.05 -0.04 2.56 2.53 3h4eH1 MET 10 HE3 -0.01 -0.01 -0.21 -0.04 2.10 1.83 3h4eH1 VAL 11 H -0.00 0.72 0.32 -0.55 8.24 8.73 3h4eH1 VAL 11 HA 0.03 0.18 0.96 -0.75 4.13 4.54 3h4eH1 VAL 11 HB 0.02 0.01 0.06 -0.04 2.12 2.17 3h4eH1 VAL 11 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.57 3h4eH1 VAL 11 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.77 3h4eH1 HIS 12 H 0.11 0.09 0.16 -0.55 8.41 8.23 3h4eH1 HIS 12 HA -0.01 0.27 0.87 -0.75 4.63 5.00 3h4eH1 HIS 12 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.26 3h4eH1 HIS 12 HB3 -0.01 -0.06 0.10 -0.04 3.20 3.18 3h4eH1 HIS 12 HD2 -0.01 -0.05 -0.05 -0.04 6.97 6.81 3h4eH1 HIS 12 HE1 -0.01 -0.08 -0.17 -0.04 7.75 7.44 3h4eH1 GLN 13 H -0.68 0.83 0.38 -0.55 8.47 8.45 3h4eH1 GLN 13 HA -0.11 0.03 0.83 -0.75 4.36 4.36 3h4eH1 GLN 13 HB2 -0.09 -0.02 -0.22 -0.04 2.15 1.77 3h4eH1 GLN 13 HB3 -0.17 0.08 -0.03 -0.04 2.02 1.87 3h4eH1 GLN 13 HG2 -0.09 0.18 -0.17 -0.04 2.40 2.28 3h4eH1 GLN 13 HG3 -0.07 -0.11 0.05 -0.04 2.39 2.22 3h4eH1 GLN 13 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 3h4eH1 GLN 13 HE22 -0.06 0.04 -0.07 -0.04 7.69 7.55 3h4eH1 CYS 14 H -0.06 0.07 0.11 -0.55 8.50 8.08 3h4eH1 CYS 14 HA -0.03 0.02 0.50 -0.75 4.58 4.32 3h4eH1 CYS 14 HB2 -0.01 -0.04 0.10 -0.04 2.97 2.98 3h4eH1 CYS 14 HB3 0.01 0.14 -0.03 -0.04 2.97 3.05 3h4eH1 ILE 15 H -0.01 0.05 0.18 -0.55 8.25 7.92 3h4eH1 ILE 15 HA -0.05 0.10 0.58 -0.75 4.18 4.06 3h4eH1 ILE 15 HB -0.02 0.02 0.15 -0.04 1.89 2.00 3h4eH1 ILE 15 HG12 -0.00 -0.00 -0.11 -0.04 1.49 1.33 3h4eH1 ILE 15 HG13 -0.04 0.02 0.08 -0.04 1.21 1.23 3h4eH1 ILE 15 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 3h4eH1 ILE 15 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 3h4eH1 SER 16 H -0.03 0.12 0.19 -0.55 8.46 8.20 3h4eH1 SER 16 HA -0.01 0.23 0.47 -0.75 4.49 4.43 3h4eH1 SER 16 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 3h4eH1 SER 16 HB3 -0.02 0.16 0.12 -0.04 3.93 4.15 3h4eH1 PRO 17 HA 0.02 0.10 0.48 -0.51 4.44 4.53 3h4eH1 PRO 17 HB2 0.01 0.01 0.02 -0.04 2.28 2.29 3h4eH1 PRO 17 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3h4eH1 PRO 17 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 3h4eH1 PRO 17 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3h4eH1 PRO 17 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 3h4eH1 PRO 17 HD3 0.00 0.27 0.22 -0.04 3.65 4.10 3h4eH1 ARG 18 H 0.01 0.11 -0.21 -0.55 8.46 7.81 3h4eH1 ARG 18 HA 0.02 0.10 0.44 -0.75 4.34 4.13 3h4eH1 ARG 18 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 3h4eH1 ARG 18 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 3h4eH1 ARG 18 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 3h4eH1 ARG 18 HG3 0.01 0.01 -0.12 -0.04 1.67 1.52 3h4eH1 ARG 18 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3h4eH1 ARG 18 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 3h4eH1 THR 19 H 0.01 0.06 -0.14 -0.55 8.28 7.66 3h4eH1 THR 19 HA 0.03 0.07 0.48 -0.75 4.39 4.22 3h4eH1 THR 19 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 3h4eH1 THR 19 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 3h4eH1 LEU 20 H 0.04 0.54 -0.08 -0.55 8.37 8.33 3h4eH1 LEU 20 HA 0.13 0.06 0.41 -0.75 4.35 4.19 3h4eH1 LEU 20 HB2 0.05 0.03 0.11 -0.04 1.64 1.78 3h4eH1 LEU 20 HB3 0.07 0.01 -0.04 -0.04 1.64 1.64 3h4eH1 LEU 20 HG 0.04 0.01 -0.11 -0.04 1.64 1.54 3h4eH1 LEU 20 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.73 3h4eH1 LEU 20 HD23 0.08 0.00 -0.07 -0.04 0.89 0.86 3h4eH1 ASN 21 H 0.05 0.50 -0.22 -0.55 8.53 8.32 3h4eH1 ASN 21 HA 0.04 0.04 0.41 -0.75 4.76 4.49 3h4eH1 ASN 21 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 3h4eH1 ASN 21 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 3h4eH1 ASN 21 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 3h4eH1 ASN 21 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 3h4eH1 ALA 22 H 0.07 0.52 -0.09 -0.55 8.40 8.36 3h4eH1 ALA 22 HA 0.04 -0.00 0.45 -0.75 4.34 4.07 3h4eH1 ALA 22 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3h4eH1 TRP 23 H 0.27 0.50 -0.18 -0.55 7.97 8.02 3h4eH1 TRP 23 HA 0.02 0.02 0.41 -0.75 4.62 4.32 3h4eH1 TRP 23 HB2 0.02 0.00 0.07 -0.04 3.23 3.28 3h4eH1 TRP 23 HB3 0.02 0.12 0.14 -0.04 3.23 3.47 3h4eH1 TRP 23 HD1 0.06 0.04 -0.02 -0.04 7.22 7.27 3h4eH1 TRP 23 HE1 0.08 0.21 -0.19 -0.04 10.20 10.26 3h4eH1 TRP 23 HE3 0.08 -0.01 -0.03 -0.04 7.59 7.59 3h4eH1 TRP 23 HZ2 -0.06 0.01 -0.09 -0.04 7.44 7.26 3h4eH1 TRP 23 HZ3 0.12 0.07 -0.03 -0.04 7.13 7.25 3h4eH1 TRP 23 HH2 -0.06 0.01 -0.08 -0.04 7.19 7.02 3h4eH1 VAL 24 H 0.06 0.47 -0.08 -0.55 8.24 8.14 3h4eH1 VAL 24 HA -0.39 0.04 0.43 -0.75 4.13 3.46 3h4eH1 VAL 24 HB -0.01 0.08 0.18 -0.04 2.12 2.33 3h4eH1 VAL 24 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 3h4eH1 VAL 24 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3h4eH1 LYS 25 H -0.06 0.62 -0.16 -0.55 8.42 8.26 3h4eH1 LYS 25 HA -0.09 -0.01 0.44 -0.75 4.32 3.91 3h4eH1 LYS 25 HB2 -0.03 0.09 0.14 -0.04 1.87 2.03 3h4eH1 LYS 25 HB3 -0.04 -0.07 0.01 -0.04 1.79 1.64 3h4eH1 LYS 25 HG2 -0.02 0.30 0.10 -0.04 1.46 1.80 3h4eH1 LYS 25 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.34 3h4eH1 LYS 25 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 3h4eH1 LYS 25 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 3h4eH1 LYS 25 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3h4eH1 LYS 25 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3h4eH1 VAL 26 H -0.12 0.61 -0.13 -0.55 8.24 8.05 3h4eH1 VAL 26 HA -0.10 -0.04 0.40 -0.75 4.13 3.64 3h4eH1 VAL 26 HB -0.11 0.17 0.20 -0.04 2.12 2.34 3h4eH1 VAL 26 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 3h4eH1 VAL 26 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 3h4eH1 VAL 27 H -0.61 0.50 -0.18 -0.55 8.24 7.40 3h4eH1 VAL 27 HA -0.54 0.12 0.44 -0.75 4.13 3.40 3h4eH1 VAL 27 HB -0.55 0.10 0.14 -0.04 2.12 1.77 3h4eH1 VAL 27 HG13 -0.42 -0.02 -0.12 -0.04 0.97 0.37 3h4eH1 VAL 27 HG23 -1.29 0.05 0.02 -0.04 0.95 -0.31 3h4eH1 GLU 28 H -0.22 0.51 -0.08 -0.55 8.60 8.26 3h4eH1 GLU 28 HA -0.05 -0.04 0.47 -0.75 4.29 3.92 3h4eH1 GLU 28 HB2 -0.09 0.10 0.21 -0.04 2.09 2.27 3h4eH1 GLU 28 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.87 3h4eH1 GLU 28 HG2 -0.05 -0.10 0.08 -0.04 2.34 2.23 3h4eH1 GLU 28 HG3 -0.10 0.13 0.10 -0.04 2.34 2.43 3h4eH1 GLU 29 H -0.12 0.56 -0.17 -0.55 8.60 8.32 3h4eH1 GLU 29 HA -0.04 0.08 0.57 -0.75 4.29 4.13 3h4eH1 GLU 29 HB2 -0.07 0.08 0.11 -0.04 2.09 2.18 3h4eH1 GLU 29 HB3 -0.04 -0.07 0.00 -0.04 1.99 1.85 3h4eH1 GLU 29 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 3h4eH1 GLU 29 HG3 -0.05 -0.04 -0.05 -0.04 2.34 2.16 3h4eH1 LYS 30 H -0.14 0.67 0.08 -0.55 8.42 8.48 3h4eH1 LYS 30 HA -0.05 0.16 0.83 -0.75 4.32 4.51 3h4eH1 LYS 30 HB2 -0.11 0.16 -0.01 -0.04 1.87 1.87 3h4eH1 LYS 30 HB3 -0.05 -0.14 0.07 -0.04 1.79 1.62 3h4eH1 LYS 30 HG2 -0.06 -0.02 -0.11 -0.04 1.46 1.23 3h4eH1 LYS 30 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.28 3h4eH1 LYS 30 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3h4eH1 LYS 30 HD3 -0.03 0.09 -0.18 -0.04 1.68 1.52 3h4eH1 LYS 30 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3h4eH1 LYS 30 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 3h4eH1 ALA 31 H -0.19 0.36 -0.12 -0.55 8.40 7.90 3h4eH1 ALA 31 HA -0.54 0.12 0.39 -0.75 4.34 3.55 3h4eH1 ALA 31 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 3h4eH1 PHE 32 H 0.07 0.12 0.17 -0.55 8.34 8.15 3h4eH1 PHE 32 HA -0.09 0.24 0.97 -0.75 4.62 4.99 3h4eH1 PHE 32 HB2 -0.08 0.00 0.05 -0.04 3.15 3.08 3h4eH1 PHE 32 HB3 -0.15 0.02 0.07 -0.04 3.06 2.95 3h4eH1 PHE 32 HD2 -0.15 0.01 -0.06 -0.04 7.28 7.03 3h4eH1 PHE 32 HE2 -0.26 -0.05 -0.06 -0.04 7.38 6.97 3h4eH1 PHE 32 HZ -0.17 0.00 -0.08 -0.04 7.32 7.03 3h4eH1 SER 33 H -0.01 0.53 -0.03 -0.55 8.46 8.41 3h4eH1 SER 33 HA 0.05 0.13 0.59 -0.75 4.49 4.50 3h4eH1 SER 33 HB2 0.01 0.14 0.18 -0.04 3.95 4.24 3h4eH1 SER 33 HB3 -0.00 -0.10 0.05 -0.04 3.93 3.84 3h4eH1 PRO 34 HA 0.05 0.14 0.26 -0.51 4.44 4.38 3h4eH1 PRO 34 HB2 0.03 -0.04 -0.03 -0.04 2.28 2.20 3h4eH1 PRO 34 HB3 0.03 0.13 -0.02 -0.04 2.02 2.12 3h4eH1 PRO 34 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 3h4eH1 PRO 34 HG3 0.03 0.13 0.05 -0.04 2.03 2.20 3h4eH1 PRO 34 HD2 0.03 0.03 0.19 -0.04 3.68 3.89 3h4eH1 PRO 34 HD3 0.04 0.21 0.29 -0.04 3.65 4.15 3h4eH1 GLU 35 H 0.03 0.12 -0.32 -0.55 8.60 7.88 3h4eH1 GLU 35 HA 0.04 0.09 0.34 -0.75 4.29 4.00 3h4eH1 GLU 35 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 3h4eH1 GLU 35 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 3h4eH1 GLU 35 HG2 0.02 0.07 -0.36 -0.04 2.34 2.03 3h4eH1 GLU 35 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 3h4eH1 VAL 36 H 0.05 0.55 -0.47 -0.55 8.24 7.83 3h4eH1 VAL 36 HA 0.11 -0.01 0.40 -0.75 4.13 3.88 3h4eH1 VAL 36 HB 0.05 0.22 -0.02 -0.04 2.12 2.32 3h4eH1 VAL 36 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 3h4eH1 VAL 36 HG23 -0.09 0.04 -0.15 -0.04 0.95 0.71 3h4eH1 ILE 37 H 0.10 0.46 -0.23 -0.55 8.25 8.03 3h4eH1 ILE 37 HA 0.18 0.03 0.44 -0.75 4.18 4.07 3h4eH1 ILE 37 HB 0.07 0.18 0.13 -0.04 1.89 2.22 3h4eH1 ILE 37 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.38 3h4eH1 ILE 37 HG13 0.10 0.01 -0.04 -0.04 1.21 1.23 3h4eH1 ILE 37 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 3h4eH1 ILE 37 HD13 0.03 0.04 -0.12 -0.04 0.88 0.79 3h4eH1 PRO 38 HA 0.04 0.03 0.47 -0.51 4.44 4.48 3h4eH1 PRO 38 HB2 0.04 0.07 -0.03 -0.04 2.28 2.33 3h4eH1 PRO 38 HB3 0.03 -0.00 0.06 -0.04 2.02 2.06 3h4eH1 PRO 38 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 3h4eH1 PRO 38 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 3h4eH1 PRO 38 HD2 0.07 0.08 -0.10 -0.04 3.68 3.69 3h4eH1 PRO 38 HD3 0.06 0.19 0.13 -0.04 3.65 3.99 3h4eH1 MET 39 H 0.11 0.37 -0.54 -0.55 8.47 7.87 3h4eH1 MET 39 HA 0.06 -0.01 0.36 -0.75 4.52 4.18 3h4eH1 MET 39 HB2 0.10 0.04 0.06 -0.04 2.15 2.31 3h4eH1 MET 39 HB3 0.21 0.17 0.11 -0.04 2.03 2.48 3h4eH1 MET 39 HG2 0.14 -0.01 -0.04 -0.04 2.63 2.68 3h4eH1 MET 39 HG3 0.24 -0.01 -0.17 -0.04 2.56 2.57 3h4eH1 MET 39 HE3 0.04 0.00 -0.04 -0.04 2.10 2.07 3h4eH1 PHE 40 H 0.30 0.61 -0.02 -0.55 8.34 8.67 3h4eH1 PHE 40 HA -0.37 -0.00 0.47 -0.75 4.62 3.97 3h4eH1 PHE 40 HB2 -0.21 0.03 0.08 -0.04 3.15 3.01 3h4eH1 PHE 40 HB3 -0.08 0.10 0.16 -0.04 3.06 3.20 3h4eH1 PHE 40 HD2 -1.30 0.02 -0.12 -0.04 7.28 5.84 3h4eH1 PHE 40 HE2 -0.48 -0.01 -0.09 -0.04 7.38 6.77 3h4eH1 PHE 40 HZ -0.33 -0.03 -0.06 -0.04 7.32 6.85 3h4eH1 SER 41 H 0.07 0.63 -0.13 -0.55 8.46 8.48 3h4eH1 SER 41 HA -0.31 0.01 0.32 -0.75 4.49 3.76 3h4eH1 SER 41 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 3h4eH1 SER 41 HB3 -0.02 0.09 0.07 -0.04 3.93 4.03 3h4eH1 ALA 42 H -0.08 0.44 -0.31 -0.55 8.40 7.90 3h4eH1 ALA 42 HA -0.10 0.05 0.57 -0.75 4.34 4.10 3h4eH1 ALA 42 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 3h4eH1 LEU 43 H -0.14 0.65 -0.01 -0.55 8.37 8.32 3h4eH1 LEU 43 HA -0.10 -0.01 0.52 -0.75 4.35 4.01 3h4eH1 LEU 43 HB2 -0.22 0.12 0.11 -0.04 1.64 1.62 3h4eH1 LEU 43 HB3 -0.10 -0.08 0.08 -0.04 1.64 1.50 3h4eH1 LEU 43 HG 0.04 0.16 0.07 -0.04 1.64 1.86 3h4eH1 LEU 43 HD13 0.28 -0.01 -0.13 -0.04 0.93 1.03 3h4eH1 LEU 43 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 3h4eH1 SER 44 H -0.41 0.32 -0.65 -0.55 8.46 7.17 3h4eH1 SER 44 HA -0.32 0.12 0.73 -0.75 4.49 4.27 3h4eH1 SER 44 HB2 -0.49 -0.15 0.09 -0.04 3.95 3.36 3h4eH1 SER 44 HB3 -0.99 0.01 -0.04 -0.04 3.93 2.87 3h4eH1 CYS 45 H -0.17 0.37 -0.43 -0.55 8.50 7.71 3h4eH1 CYS 45 HA -0.13 0.00 0.50 -0.75 4.58 4.20 3h4eH1 CYS 45 HB2 -0.09 0.06 0.17 -0.04 2.97 3.07 3h4eH1 CYS 45 HB3 -0.09 0.04 0.14 -0.04 2.97 3.01 3h4eH1 GLY 46 H -0.09 0.13 0.22 -0.55 8.43 8.14 3h4eH1 GLY 46 HA2 -0.06 0.02 0.37 -0.51 4.01 3.83 3h4eH1 GLY 46 HA3 -0.07 0.14 0.52 -0.51 4.01 4.09 3h4eH1 ALA 47 H -0.12 0.47 -0.21 -0.55 8.40 7.99 3h4eH1 ALA 47 HA -0.08 -0.03 0.34 -0.75 4.34 3.83 3h4eH1 ALA 47 HB3 -0.15 0.01 0.00 -0.04 1.41 1.23 3h4eH1 THR 48 H 0.00 0.09 0.22 -0.55 8.28 8.04 3h4eH1 THR 48 HA 0.02 0.20 0.79 -0.75 4.39 4.65 3h4eH1 THR 48 HB 0.06 0.01 0.14 -0.04 4.32 4.48 3h4eH1 THR 48 HG23 0.12 0.05 0.00 -0.04 1.22 1.35 3h4eH1 PRO 49 HA 0.28 0.12 0.41 -0.51 4.44 4.75 3h4eH1 PRO 49 HB2 0.01 -0.06 -0.07 -0.04 2.28 2.13 3h4eH1 PRO 49 HB3 -0.08 0.25 -0.07 -0.04 2.02 2.09 3h4eH1 PRO 49 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 3h4eH1 PRO 49 HG3 -0.07 0.23 -0.04 -0.04 2.03 2.11 3h4eH1 PRO 49 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 3h4eH1 PRO 49 HD3 0.01 0.12 0.11 -0.04 3.65 3.84 3h4eH1 GLN 50 H 0.06 0.06 -0.30 -0.55 8.47 7.74 3h4eH1 GLN 50 HA 0.07 0.18 0.43 -0.75 4.36 4.28 3h4eH1 GLN 50 HB2 0.04 0.03 0.06 -0.04 2.15 2.23 3h4eH1 GLN 50 HB3 0.06 -0.07 0.07 -0.04 2.02 2.03 3h4eH1 GLN 50 HG2 0.05 0.02 -0.29 -0.04 2.40 2.13 3h4eH1 GLN 50 HG3 0.04 0.07 0.01 -0.04 2.39 2.47 3h4eH1 GLN 50 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 3h4eH1 GLN 50 HE22 0.10 0.01 -0.05 -0.04 7.69 7.71 3h4eH1 ASP 51 H 0.05 0.03 -0.16 -0.55 8.40 7.77 3h4eH1 ASP 51 HA 0.02 0.04 0.40 -0.75 4.63 4.33 3h4eH1 ASP 51 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 3h4eH1 ASP 51 HB3 -0.05 0.07 0.04 -0.04 2.70 2.71 3h4eH1 LEU 52 H 0.01 0.50 -0.25 -0.55 8.37 8.08 3h4eH1 LEU 52 HA -0.08 0.04 0.39 -0.75 4.35 3.95 3h4eH1 LEU 52 HB2 0.01 0.11 0.09 -0.04 1.64 1.80 3h4eH1 LEU 52 HB3 -0.22 -0.01 -0.05 -0.04 1.64 1.32 3h4eH1 LEU 52 HG -0.10 0.01 -0.11 -0.04 1.64 1.40 3h4eH1 LEU 52 HD13 -0.15 -0.00 -0.12 -0.04 0.93 0.61 3h4eH1 LEU 52 HD23 -0.19 0.01 -0.04 -0.04 0.89 0.62 3h4eH1 ASN 53 H 0.11 0.54 -0.15 -0.55 8.53 8.48 3h4eH1 ASN 53 HA 0.11 0.01 0.43 -0.75 4.76 4.56 3h4eH1 ASN 53 HB2 0.10 0.07 0.17 -0.04 2.88 3.18 3h4eH1 ASN 53 HB3 0.10 -0.05 0.02 -0.04 2.79 2.82 3h4eH1 ASN 53 HD21 0.10 0.49 0.08 -0.04 7.03 7.66 3h4eH1 ASN 53 HD22 0.10 -0.11 -0.04 -0.04 7.74 7.65 3h4eH1 THR 54 H 0.06 0.48 -0.23 -0.55 8.28 8.03 3h4eH1 THR 54 HA 0.07 0.01 0.39 -0.75 4.39 4.11 3h4eH1 THR 54 HB 0.04 0.15 0.19 -0.04 4.32 4.65 3h4eH1 THR 54 HG23 0.06 -0.02 -0.16 -0.04 1.22 1.07 3h4eH1 MET 55 H 0.03 0.49 -0.18 -0.55 8.47 8.26 3h4eH1 MET 55 HA 0.21 -0.01 0.32 -0.75 4.52 4.29 3h4eH1 MET 55 HB2 -0.08 0.11 0.13 -0.04 2.15 2.27 3h4eH1 MET 55 HB3 -0.53 -0.04 -0.02 -0.04 2.03 1.40 3h4eH1 MET 55 HG2 -0.08 -0.07 -0.04 -0.04 2.63 2.39 3h4eH1 MET 55 HG3 -0.08 0.17 0.04 -0.04 2.56 2.65 3h4eH1 MET 55 HE3 -0.73 -0.01 -0.15 -0.04 2.10 1.16 3h4eH1 LEU 56 H 0.11 0.49 -0.13 -0.55 8.37 8.30 3h4eH1 LEU 56 HA 0.32 0.02 0.43 -0.75 4.35 4.37 3h4eH1 LEU 56 HB2 0.10 0.06 0.13 -0.04 1.64 1.89 3h4eH1 LEU 56 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 3h4eH1 LEU 56 HG 0.03 0.18 0.04 -0.04 1.64 1.85 3h4eH1 LEU 56 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3h4eH1 LEU 56 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3h4eH1 ASN 57 H 0.12 0.67 -0.08 -0.55 8.53 8.69 3h4eH1 ASN 57 HA 0.10 0.05 0.37 -0.75 4.76 4.53 3h4eH1 ASN 57 HB2 0.09 0.04 0.08 -0.04 2.88 3.04 3h4eH1 ASN 57 HB3 0.07 -0.08 0.07 -0.04 2.79 2.81 3h4eH1 ASN 57 HD21 0.08 -0.08 -0.02 -0.04 7.03 6.97 3h4eH1 ASN 57 HD22 0.07 -0.06 -0.09 -0.04 7.74 7.62 3h4eH1 THR 58 H 0.17 0.36 -0.45 -0.55 8.28 7.81 3h4eH1 THR 58 HA 0.08 0.04 0.49 -0.75 4.39 4.24 3h4eH1 THR 58 HB 0.09 -0.12 0.08 -0.04 4.32 4.34 3h4eH1 THR 58 HG23 0.09 0.01 0.00 -0.04 1.22 1.28 3h4eH1 VAL 59 H 0.14 0.38 -0.37 -0.55 8.24 7.84 3h4eH1 VAL 59 HA -0.01 -0.07 0.56 -0.75 4.13 3.86 3h4eH1 VAL 59 HB 0.12 0.18 0.12 -0.04 2.12 2.50 3h4eH1 VAL 59 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 3h4eH1 VAL 59 HG23 0.06 0.01 0.04 -0.04 0.95 1.03 3h4eH1 GLY 60 H 0.00 0.01 0.19 -0.55 8.43 8.09 3h4eH1 GLY 60 HA2 0.03 0.17 0.52 -0.51 4.01 4.22 3h4eH1 GLY 60 HA3 0.00 -0.05 0.31 -0.51 4.01 3.77 3h4eH1 GLY 61 H 0.00 0.00 0.05 -0.55 8.43 7.94 3h4eH1 GLY 61 HA2 -0.06 0.11 0.54 -0.51 4.01 4.10 3h4eH1 GLY 61 HA3 -0.17 0.01 0.36 -0.51 4.01 3.70 3h4eH1 HIS 62 H -0.30 0.13 0.14 -0.55 8.41 7.84 3h4eH1 HIS 62 HA 0.15 -0.02 0.36 -0.75 4.63 4.37 3h4eH1 HIS 62 HB2 0.19 0.20 -0.16 -0.04 3.26 3.46 3h4eH1 HIS 62 HB3 0.39 -0.06 0.14 -0.04 3.20 3.63 3h4eH1 HIS 62 HD2 -0.06 -0.00 -0.22 -0.04 6.97 6.64 3h4eH1 HIS 62 HE1 0.08 0.04 0.03 -0.04 7.75 7.86 3h4eH1 GLN 63 H 0.06 0.09 -0.18 -0.55 8.47 7.90 3h4eH1 GLN 63 HA 0.09 0.20 0.35 -0.75 4.36 4.24 3h4eH1 GLN 63 HB2 0.04 -0.07 0.05 -0.04 2.15 2.13 3h4eH1 GLN 63 HB3 0.04 0.00 0.02 -0.04 2.02 2.04 3h4eH1 GLN 63 HG2 0.04 0.04 -0.06 -0.04 2.40 2.38 3h4eH1 GLN 63 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 3h4eH1 GLN 63 HE21 0.08 0.09 -0.17 -0.04 6.97 6.93 3h4eH1 GLN 63 HE22 0.07 0.28 -0.46 -0.04 7.69 7.55 3h4eH1 ALA 64 H 0.09 0.04 -0.19 -0.55 8.40 7.80 3h4eH1 ALA 64 HA 0.05 0.09 0.48 -0.75 4.34 4.21 3h4eH1 ALA 64 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 3h4eH1 ALA 65 H 0.15 0.08 -0.16 -0.55 8.40 7.92 3h4eH1 ALA 65 HA -0.14 0.04 0.44 -0.75 4.34 3.93 3h4eH1 ALA 65 HB3 -0.35 0.06 0.07 -0.04 1.41 1.14 3h4eH1 MET 66 H 0.09 0.60 -0.08 -0.55 8.47 8.53 3h4eH1 MET 66 HA 0.04 0.01 0.37 -0.75 4.52 4.19 3h4eH1 MET 66 HB2 0.08 0.02 0.10 -0.04 2.15 2.31 3h4eH1 MET 66 HB3 0.07 -0.03 -0.01 -0.04 2.03 2.02 3h4eH1 MET 66 HG2 0.16 0.16 -0.04 -0.04 2.63 2.86 3h4eH1 MET 66 HG3 0.11 0.13 -0.06 -0.04 2.56 2.71 3h4eH1 MET 66 HE3 0.26 -0.03 -0.13 -0.04 2.10 2.15 3h4eH1 GLN 67 H 0.03 0.57 -0.28 -0.55 8.47 8.25 3h4eH1 GLN 67 HA 0.03 0.00 0.52 -0.75 4.36 4.15 3h4eH1 GLN 67 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 3h4eH1 GLN 67 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 3h4eH1 GLN 67 HG2 0.02 -0.03 0.00 -0.04 2.40 2.36 3h4eH1 GLN 67 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.26 3h4eH1 GLN 67 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 3h4eH1 GLN 67 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 3h4eH1 MET 68 H -0.01 0.59 0.02 -0.55 8.47 8.53 3h4eH1 MET 68 HA -0.01 -0.02 0.50 -0.75 4.52 4.23 3h4eH1 MET 68 HB2 -0.08 0.13 0.21 -0.04 2.15 2.38 3h4eH1 MET 68 HB3 -0.07 -0.02 -0.02 -0.04 2.03 1.87 3h4eH1 MET 68 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.57 3h4eH1 MET 68 HG3 -0.00 0.03 0.04 -0.04 2.56 2.58 3h4eH1 MET 68 HE3 -0.07 0.01 -0.06 -0.04 2.10 1.93 3h4eH1 LEU 69 H -0.04 0.64 -0.25 -0.55 8.37 8.18 3h4eH1 LEU 69 HA -0.04 -0.03 0.37 -0.75 4.35 3.89 3h4eH1 LEU 69 HB2 -0.06 0.07 0.04 -0.04 1.64 1.65 3h4eH1 LEU 69 HB3 0.00 0.20 0.13 -0.04 1.64 1.94 3h4eH1 LEU 69 HG 0.01 -0.05 -0.13 -0.04 1.64 1.42 3h4eH1 LEU 69 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.84 3h4eH1 LEU 69 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.77 3h4eH1 LYS 70 H 0.02 0.52 -0.13 -0.55 8.42 8.28 3h4eH1 LYS 70 HA 0.06 -0.01 0.46 -0.75 4.32 4.07 3h4eH1 LYS 70 HB2 0.04 0.09 0.15 -0.04 1.87 2.11 3h4eH1 LYS 70 HB3 0.03 0.13 0.16 -0.04 1.79 2.07 3h4eH1 LYS 70 HG2 0.03 -0.05 -0.13 -0.04 1.46 1.27 3h4eH1 LYS 70 HG3 0.05 -0.04 0.05 -0.04 1.46 1.48 3h4eH1 LYS 70 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 3h4eH1 LYS 70 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.62 3h4eH1 LYS 70 HE2 0.05 0.08 0.00 -0.04 2.99 3.07 3h4eH1 LYS 70 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3h4eH1 GLU 71 H 0.01 0.50 -0.17 -0.55 8.60 8.39 3h4eH1 GLU 71 HA -0.00 -0.02 0.46 -0.75 4.29 3.97 3h4eH1 GLU 71 HB2 -0.01 0.19 0.21 -0.04 2.09 2.44 3h4eH1 GLU 71 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 3h4eH1 GLU 71 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 3h4eH1 GLU 71 HG3 0.00 0.07 0.06 -0.04 2.34 2.44 3h4eH1 THR 72 H -0.01 0.60 -0.03 -0.55 8.28 8.30 3h4eH1 THR 72 HA -0.04 -0.02 0.44 -0.75 4.39 4.02 3h4eH1 THR 72 HB -0.00 0.15 0.18 -0.04 4.32 4.61 3h4eH1 THR 72 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 3h4eH1 ILE 73 H 0.04 0.64 -0.15 -0.55 8.25 8.22 3h4eH1 ILE 73 HA 0.12 -0.03 0.36 -0.75 4.18 3.88 3h4eH1 ILE 73 HB 0.12 0.16 0.18 -0.04 1.89 2.31 3h4eH1 ILE 73 HG12 0.43 -0.08 -0.04 -0.04 1.49 1.75 3h4eH1 ILE 73 HG13 0.15 0.08 -0.00 -0.04 1.21 1.40 3h4eH1 ILE 73 HG23 0.30 -0.03 -0.15 -0.04 0.93 1.00 3h4eH1 ILE 73 HD13 0.19 -0.01 -0.08 -0.04 0.88 0.94 3h4eH1 ASN 74 H 0.01 0.66 -0.09 -0.55 8.53 8.56 3h4eH1 ASN 74 HA -0.03 -0.07 0.50 -0.75 4.76 4.41 3h4eH1 ASN 74 HB2 -0.02 0.19 0.21 -0.04 2.88 3.22 3h4eH1 ASN 74 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.67 3h4eH1 ASN 74 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.93 3h4eH1 ASN 74 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 3h4eH1 GLU 75 H -0.07 0.61 -0.09 -0.55 8.60 8.50 3h4eH1 GLU 75 HA -0.09 -0.03 0.43 -0.75 4.29 3.85 3h4eH1 GLU 75 HB2 -0.10 0.18 0.21 -0.04 2.09 2.34 3h4eH1 GLU 75 HB3 -0.09 -0.05 0.03 -0.04 1.99 1.83 3h4eH1 GLU 75 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.22 3h4eH1 GLU 75 HG3 -0.05 0.12 0.07 -0.04 2.34 2.44 3h4eH1 GLU 76 H -0.29 0.63 -0.04 -0.55 8.60 8.35 3h4eH1 GLU 76 HA -0.46 0.01 0.44 -0.75 4.29 3.52 3h4eH1 GLU 76 HB2 -0.96 0.11 0.14 -0.04 2.09 1.33 3h4eH1 GLU 76 HB3 -2.31 -0.05 0.03 -0.04 1.99 -0.38 3h4eH1 GLU 76 HG2 -0.24 0.18 0.07 -0.04 2.34 2.31 3h4eH1 GLU 76 HG3 -0.25 -0.04 0.04 -0.04 2.34 2.06 3h4eH1 ALA 77 H -0.49 0.60 -0.19 -0.55 8.40 7.78 3h4eH1 ALA 77 HA -0.45 0.01 0.51 -0.75 4.34 3.67 3h4eH1 ALA 77 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 3h4eH1 ALA 78 H -0.13 0.68 -0.03 -0.55 8.40 8.37 3h4eH1 ALA 78 HA -0.00 -0.05 0.48 -0.75 4.34 4.02 3h4eH1 ALA 78 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 3h4eH1 GLU 79 H -0.12 0.64 -0.11 -0.55 8.60 8.47 3h4eH1 GLU 79 HA -0.04 0.00 0.41 -0.75 4.29 3.90 3h4eH1 GLU 79 HB2 -0.09 0.01 0.10 -0.04 2.09 2.07 3h4eH1 GLU 79 HB3 -0.13 0.10 0.15 -0.04 1.99 2.08 3h4eH1 GLU 79 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 3h4eH1 GLU 79 HG3 0.00 0.01 -0.21 -0.04 2.34 2.10 3h4eH1 TRP 80 H 0.08 0.51 -0.24 -0.55 7.97 7.78 3h4eH1 TRP 80 HA 0.16 0.04 0.46 -0.75 4.62 4.52 3h4eH1 TRP 80 HB2 0.19 0.04 0.12 -0.04 3.23 3.54 3h4eH1 TRP 80 HB3 0.03 0.09 0.25 -0.04 3.23 3.56 3h4eH1 TRP 80 HD1 0.07 -0.19 -0.24 -0.04 7.22 6.81 3h4eH1 TRP 80 HE1 -0.09 0.36 -0.02 -0.04 10.20 10.41 3h4eH1 TRP 80 HE3 0.33 0.01 -0.02 -0.04 7.59 7.87 3h4eH1 TRP 80 HZ2 -0.38 0.05 -0.02 -0.04 7.44 7.05 3h4eH1 TRP 80 HZ3 -0.03 -0.01 -0.04 -0.04 7.13 7.01 3h4eH1 TRP 80 HH2 -0.35 -0.01 -0.04 -0.04 7.19 6.75 3h4eH1 ASP 81 H 0.21 0.52 -0.07 -0.55 8.40 8.51 3h4eH1 ASP 81 HA 0.08 0.06 0.35 -0.75 4.63 4.36 3h4eH1 ASP 81 HB2 0.06 0.15 0.21 -0.04 2.71 3.10 3h4eH1 ASP 81 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.69 3h4eH1 ARG 82 H -0.02 0.56 -0.15 -0.55 8.46 8.29 3h4eH1 ARG 82 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 3h4eH1 ARG 82 HB2 -0.04 0.01 0.12 -0.04 1.90 1.95 3h4eH1 ARG 82 HB3 -0.07 0.15 0.13 -0.04 1.80 1.97 3h4eH1 ARG 82 HG2 -0.07 0.02 -0.07 -0.04 1.67 1.50 3h4eH1 ARG 82 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.58 3h4eH1 ARG 82 HD2 -0.04 -0.05 -0.01 -0.04 3.22 3.08 3h4eH1 ARG 82 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 3h4eH1 LEU 83 H -0.19 0.41 -0.26 -0.55 8.37 7.78 3h4eH1 LEU 83 HA -0.29 0.04 0.54 -0.75 4.35 3.89 3h4eH1 LEU 83 HB2 -0.50 0.07 0.09 -0.04 1.64 1.26 3h4eH1 LEU 83 HB3 -0.62 -0.08 0.11 -0.04 1.64 1.02 3h4eH1 LEU 83 HG -0.13 0.16 0.07 -0.04 1.64 1.69 3h4eH1 LEU 83 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.77 3h4eH1 LEU 83 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.66 3h4eH1 HIS 84 H -0.31 0.25 -0.44 -0.55 8.41 7.36 3h4eH1 HIS 84 HA -0.33 0.15 0.84 -0.75 4.63 4.53 3h4eH1 HIS 84 HB2 -1.11 0.02 0.05 -0.04 3.26 2.18 3h4eH1 HIS 84 HB3 -0.48 -0.06 0.07 -0.04 3.20 2.69 3h4eH1 HIS 84 HD2 -0.36 -0.02 0.01 -0.04 6.97 6.56 3h4eH1 HIS 84 HE1 -0.56 -0.06 -0.04 -0.04 7.75 7.04 3h4eH1 PRO 85 HA -0.06 -0.02 0.40 -0.51 4.44 4.24 3h4eH1 PRO 85 HB2 -0.09 -0.05 -0.04 -0.04 2.28 2.06 3h4eH1 PRO 85 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 3h4eH1 PRO 85 HG2 -0.04 -0.04 0.03 -0.04 2.03 1.94 3h4eH1 PRO 85 HG3 -0.08 0.13 0.06 -0.04 2.03 2.10 3h4eH1 PRO 85 HD2 -0.18 0.04 0.01 -0.04 3.68 3.50 3h4eH1 PRO 85 HD3 -0.21 0.19 -0.47 -0.04 3.65 3.12 3h4eH1 VAL 86 H -0.02 0.02 0.21 -0.55 8.24 7.89 3h4eH1 VAL 86 HA -0.11 0.08 0.64 -0.75 4.13 4.00 3h4eH1 VAL 86 HB 0.03 -0.10 0.13 -0.04 2.12 2.14 3h4eH1 VAL 86 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 3h4eH1 VAL 86 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.91 3h4eH1 HIS 87 H -0.21 0.15 0.18 -0.55 8.41 7.98 3h4eH1 HIS 87 HA 0.02 -0.00 0.50 -0.75 4.63 4.39 3h4eH1 HIS 87 HB2 0.02 0.02 0.11 -0.04 3.26 3.37 3h4eH1 HIS 87 HB3 0.01 -0.04 0.06 -0.04 3.20 3.19 3h4eH1 HIS 87 HD2 0.01 -0.02 0.04 -0.04 6.97 6.96 3h4eH1 HIS 87 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 3h4eH1 ALA 88 H 0.11 0.01 0.12 -0.55 8.40 8.09 3h4eH1 ALA 88 HA 0.06 0.15 0.37 -0.75 4.34 4.16 3h4eH1 ALA 88 HB3 0.04 -0.05 0.16 -0.04 1.41 1.51 3h4eH1 GLY 89 H 0.03 -0.00 0.11 -0.55 8.43 8.03 3h4eH1 GLY 89 HA2 0.02 -0.04 0.36 -0.51 4.01 3.85 3h4eH1 GLY 89 HA3 0.03 0.12 0.38 -0.51 4.01 4.04 3h4eH1 PRO 90 HA 0.02 0.06 0.40 -0.51 4.44 4.41 3h4eH1 PRO 90 HB2 0.02 0.07 -0.09 -0.04 2.28 2.23 3h4eH1 PRO 90 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 3h4eH1 PRO 90 HG2 0.01 0.04 0.04 -0.04 2.03 2.09 3h4eH1 PRO 90 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 3h4eH1 PRO 90 HD2 0.02 0.14 0.15 -0.04 3.68 3.95 3h4eH1 PRO 90 HD3 0.02 0.03 0.22 -0.04 3.65 3.89 3h4eH1 ILE 91 H 0.02 0.08 0.11 -0.55 8.25 7.91 3h4eH1 ILE 91 HA 0.03 0.18 0.64 -0.75 4.18 4.28 3h4eH1 ILE 91 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 3h4eH1 ILE 91 HG12 0.04 -0.11 -0.10 -0.04 1.49 1.28 3h4eH1 ILE 91 HG13 0.05 0.14 -0.16 -0.04 1.21 1.20 3h4eH1 ILE 91 HG23 0.01 0.01 -0.41 -0.04 0.93 0.50 3h4eH1 ILE 91 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 3h4eH1 ALA 92 H 0.03 0.14 0.08 -0.55 8.40 8.11 3h4eH1 ALA 92 HA 0.02 0.08 0.36 -0.75 4.34 4.04 3h4eH1 ALA 92 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 3h4eH1 PRO 93 HA 0.01 0.04 0.38 -0.51 4.44 4.35 3h4eH1 PRO 93 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 3h4eH1 PRO 93 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 3h4eH1 PRO 93 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3h4eH1 PRO 93 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 3h4eH1 PRO 93 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 3h4eH1 PRO 93 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 3h4eH1 GLY 94 H 0.01 0.13 0.17 -0.55 8.43 8.19 3h4eH1 GLY 94 HA2 0.03 -0.04 0.40 -0.51 4.01 3.89 3h4eH1 GLY 94 HA3 0.04 0.14 0.76 -0.51 4.01 4.44 3h4eH1 GLN 95 H 0.03 0.47 -0.40 -0.55 8.47 8.03 3h4eH1 GLN 95 HA 0.06 0.14 0.64 -0.75 4.36 4.44 3h4eH1 GLN 95 HB2 0.03 0.10 -0.04 -0.04 2.15 2.19 3h4eH1 GLN 95 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 3h4eH1 GLN 95 HG2 0.05 0.04 -0.20 -0.04 2.40 2.24 3h4eH1 GLN 95 HG3 0.05 -0.07 -0.04 -0.04 2.39 2.29 3h4eH1 GLN 95 HE21 0.11 0.02 -0.01 -0.04 6.97 7.05 3h4eH1 GLN 95 HE22 0.07 -0.04 -0.02 -0.04 7.69 7.66 3h4eH1 MET 96 H -0.08 0.22 0.14 -0.55 8.47 8.19 3h4eH1 MET 96 HA -0.07 0.11 0.83 -0.75 4.52 4.64 3h4eH1 MET 96 HB2 -0.08 0.04 0.02 -0.04 2.15 2.09 3h4eH1 MET 96 HB3 -0.24 -0.02 0.03 -0.04 2.03 1.76 3h4eH1 MET 96 HG2 -0.18 0.05 -0.15 -0.04 2.63 2.32 3h4eH1 MET 96 HG3 -0.24 0.05 -0.23 -0.04 2.56 2.11 3h4eH1 MET 96 HE3 -0.94 -0.02 0.04 -0.04 2.10 1.14 3h4eH1 ARG 97 H 0.02 0.04 0.08 -0.55 8.46 8.05 3h4eH1 ARG 97 HA 0.11 0.07 0.41 -0.75 4.34 4.18 3h4eH1 ARG 97 HB2 0.12 0.08 0.09 -0.04 1.90 2.15 3h4eH1 ARG 97 HB3 0.07 -0.04 0.10 -0.04 1.80 1.89 3h4eH1 ARG 97 HG2 0.12 -0.10 0.01 -0.04 1.67 1.66 3h4eH1 ARG 97 HG3 0.38 0.11 -0.33 -0.04 1.67 1.79 3h4eH1 ARG 97 HD2 0.11 0.05 -0.01 -0.04 3.22 3.33 3h4eH1 ARG 97 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 3h4eH1 GLU 98 H 0.13 0.12 0.16 -0.55 8.60 8.45 3h4eH1 GLU 98 HA 0.12 0.16 0.63 -0.75 4.29 4.45 3h4eH1 GLU 98 HB2 0.06 -0.07 0.10 -0.04 2.09 2.13 3h4eH1 GLU 98 HB3 0.04 0.10 0.04 -0.04 1.99 2.13 3h4eH1 GLU 98 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 3h4eH1 GLU 98 HG3 0.08 -0.03 0.08 -0.04 2.34 2.44 3h4eH1 PRO 99 HA -0.11 -0.01 0.55 -0.51 4.44 4.36 3h4eH1 PRO 99 HB2 -0.65 0.02 -0.04 -0.04 2.28 1.57 3h4eH1 PRO 99 HB3 -1.66 -0.05 -0.01 -0.04 2.02 0.27 3h4eH1 PRO 99 HG2 -0.71 0.02 0.05 -0.04 2.03 1.35 3h4eH1 PRO 99 HG3 -1.89 0.07 0.05 -0.04 2.03 0.23 3h4eH1 PRO 99 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 3h4eH1 PRO 99 HD3 -0.13 0.19 0.27 -0.04 3.65 3.95 3h4eH1 ARG 100 H 0.02 0.04 0.14 -0.55 8.46 8.11 3h4eH1 ARG 100 HA 0.28 0.37 0.75 -0.75 4.34 4.98 3h4eH1 ARG 100 HB2 0.07 -0.23 0.04 -0.04 1.90 1.74 3h4eH1 ARG 100 HB3 0.13 0.07 0.18 -0.04 1.80 2.13 3h4eH1 ARG 100 HG2 0.08 0.14 0.01 -0.04 1.67 1.86 3h4eH1 ARG 100 HG3 0.08 -0.02 0.10 -0.04 1.67 1.79 3h4eH1 ARG 100 HD2 0.06 0.08 0.02 -0.04 3.22 3.34 3h4eH1 ARG 100 HD3 0.06 -0.05 0.00 -0.04 3.22 3.19 3h4eH1 GLY 101 H 0.26 0.24 0.14 -0.55 8.43 8.52 3h4eH1 GLY 101 HA2 0.02 0.14 0.38 -0.51 4.01 4.04 3h4eH1 GLY 101 HA3 0.15 0.16 0.38 -0.51 4.01 4.19 3h4eH1 SER 102 H 0.03 0.14 -0.14 -0.55 8.46 7.95 3h4eH1 SER 102 HA -0.02 0.15 0.41 -0.75 4.49 4.28 3h4eH1 SER 102 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 3h4eH1 SER 102 HB3 0.02 0.08 0.03 -0.04 3.93 4.01 3h4eH1 ASP 103 H -0.06 0.23 -0.55 -0.55 8.40 7.47 3h4eH1 ASP 103 HA 0.01 -0.03 0.51 -0.75 4.63 4.35 3h4eH1 ASP 103 HB2 -0.17 0.19 0.10 -0.04 2.71 2.79 3h4eH1 ASP 103 HB3 -0.07 0.05 -0.07 -0.04 2.70 2.57 3h4eH1 ILE 104 H -0.34 0.48 -0.09 -0.55 8.25 7.74 3h4eH1 ILE 104 HA -0.46 0.02 0.49 -0.75 4.18 3.48 3h4eH1 ILE 104 HB -0.59 0.15 0.12 -0.04 1.89 1.53 3h4eH1 ILE 104 HG12 -0.81 -0.07 0.02 -0.04 1.49 0.60 3h4eH1 ILE 104 HG13 -0.74 -0.04 -0.05 -0.04 1.21 0.35 3h4eH1 ILE 104 HG23 -1.15 0.02 -0.10 -0.04 0.93 -0.34 3h4eH1 ILE 104 HD13 -1.70 0.01 -0.11 -0.04 0.88 -0.95 3h4eH1 ALA 105 H -0.30 0.25 -0.29 -0.55 8.40 7.52 3h4eH1 ALA 105 HA -1.95 0.14 0.51 -0.75 4.34 2.29 3h4eH1 ALA 105 HB3 -0.19 -0.00 0.07 -0.04 1.41 1.25 3h4eH1 GLY 106 H -0.22 0.29 -0.81 -0.55 8.43 7.15 3h4eH1 GLY 106 HA2 -0.03 0.01 0.21 -0.51 4.01 3.68 3h4eH1 GLY 106 HA3 -0.03 0.05 0.18 -0.51 4.01 3.70 3h4eH1 THR 107 H -0.07 0.22 -0.30 -0.55 8.28 7.58 3h4eH1 THR 107 HA 0.01 0.15 0.53 -0.75 4.39 4.32 3h4eH1 THR 107 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 3h4eH1 THR 107 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.05 3h4eH1 THR 108 H 0.00 0.32 -0.05 -0.55 8.28 8.01 3h4eH1 THR 108 HA 0.02 0.28 0.86 -0.75 4.39 4.80 3h4eH1 THR 108 HB 0.04 0.02 0.08 -0.04 4.32 4.42 3h4eH1 THR 108 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 3h4eH1 SER 109 H 0.03 0.18 -0.24 -0.55 8.46 7.89 3h4eH1 SER 109 HA 0.08 0.18 0.94 -0.75 4.49 4.94 3h4eH1 SER 109 HB2 0.30 -0.04 0.07 -0.04 3.95 4.24 3h4eH1 SER 109 HB3 0.24 -0.09 -0.01 -0.04 3.93 4.03 3h4eH1 THR 110 H -0.02 0.09 0.15 -0.55 8.28 7.95 3h4eH1 THR 110 HA -0.01 0.29 0.74 -0.75 4.39 4.66 3h4eH1 THR 110 HB -0.05 -0.03 0.17 -0.04 4.32 4.37 3h4eH1 THR 110 HG23 -0.03 0.06 -0.00 -0.04 1.22 1.21 3h4eH1 LEU 111 H -0.04 0.24 0.17 -0.55 8.37 8.19 3h4eH1 LEU 111 HA -0.04 0.08 0.52 -0.75 4.35 4.15 3h4eH1 LEU 111 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 3h4eH1 LEU 111 HB3 -0.11 0.00 0.12 -0.04 1.64 1.61 3h4eH1 LEU 111 HG -0.27 0.01 -0.19 -0.04 1.64 1.15 3h4eH1 LEU 111 HD13 -0.12 -0.01 0.06 -0.04 0.93 0.81 3h4eH1 LEU 111 HD23 -0.44 0.03 -0.02 -0.04 0.89 0.41 3h4eH1 GLN 112 H -0.10 0.09 -0.12 -0.55 8.47 7.80 3h4eH1 GLN 112 HA -0.12 0.12 0.40 -0.75 4.36 4.00 3h4eH1 GLU 113 H -0.18 0.01 -0.26 -0.55 8.60 7.63 3h4eH1 GLU 113 HA -0.56 0.12 0.50 -0.75 4.29 3.59 3h4eH1 GLU 113 HB2 -0.26 0.00 0.16 -0.04 2.09 1.95 3h4eH1 GLU 113 HB3 -1.15 0.09 0.03 -0.04 1.99 0.92 3h4eH1 GLU 113 HG2 -0.35 0.09 0.04 -0.04 2.34 2.07 3h4eH1 GLU 113 HG3 -0.20 -0.11 0.07 -0.04 2.34 2.05 3h4eH1 GLN 114 H -0.06 0.54 -0.07 -0.55 8.47 8.33 3h4eH1 GLN 114 HA 0.47 0.03 0.38 -0.75 4.36 4.49 3h4eH1 GLN 114 HB2 0.03 0.05 0.19 -0.04 2.15 2.39 3h4eH1 GLN 114 HB3 0.10 -0.07 0.07 -0.04 2.02 2.09 3h4eH1 GLN 114 HG2 0.17 0.04 0.04 -0.04 2.40 2.61 3h4eH1 GLN 114 HG3 0.16 0.06 -0.02 -0.04 2.39 2.55 3h4eH1 GLN 114 HE21 0.03 0.04 -0.12 -0.04 6.97 6.87 3h4eH1 GLN 114 HE22 0.06 0.05 -0.33 -0.04 7.69 7.43 3h4eH1 ILE 115 H -0.06 0.54 -0.22 -0.55 8.25 7.97 3h4eH1 ILE 115 HA 0.04 0.01 0.46 -0.75 4.18 3.94 3h4eH1 ILE 115 HB -0.08 0.08 0.15 -0.04 1.89 2.00 3h4eH1 ILE 115 HG12 0.05 -0.02 -0.00 -0.04 1.49 1.48 3h4eH1 ILE 115 HG13 -0.06 0.09 0.07 -0.04 1.21 1.27 3h4eH1 ILE 115 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3h4eH1 ILE 115 HD13 -0.20 -0.03 -0.05 -0.04 0.88 0.56 3h4eH1 GLY 116 H -0.17 0.50 -0.07 -0.55 8.43 8.13 3h4eH1 GLY 116 HA2 -0.07 0.02 0.38 -0.51 4.01 3.83 3h4eH1 GLY 116 HA3 -0.26 0.03 0.34 -0.51 4.01 3.61 3h4eH1 TRP 117 H -0.11 0.49 -0.14 -0.55 7.97 7.66 3h4eH1 TRP 117 HA -0.03 0.07 0.51 -0.75 4.62 4.42 3h4eH1 TRP 117 HB2 -0.05 0.03 0.23 -0.04 3.23 3.40 3h4eH1 TRP 117 HB3 -0.05 0.09 0.15 -0.04 3.23 3.39 3h4eH1 TRP 117 HD1 -0.09 0.02 0.03 -0.04 7.22 7.14 3h4eH1 TRP 117 HE1 -0.05 0.46 -0.02 -0.04 10.20 10.54 3h4eH1 TRP 117 HE3 -0.07 -0.03 -0.12 -0.04 7.59 7.34 3h4eH1 TRP 117 HZ2 -0.02 0.10 -0.28 -0.04 7.44 7.19 3h4eH1 TRP 117 HZ3 -0.07 -0.05 -0.15 -0.04 7.13 6.82 3h4eH1 TRP 117 HH2 -0.04 -0.07 -0.08 -0.04 7.19 6.96 3h4eH1 MET 118 H 0.18 0.40 -0.03 -0.55 8.47 8.47 3h4eH1 MET 118 HA 0.10 -0.01 0.29 -0.75 4.52 4.15 3h4eH1 MET 118 HB2 0.07 0.07 0.17 -0.04 2.15 2.42 3h4eH1 MET 118 HB3 0.05 -0.02 0.05 -0.04 2.03 2.06 3h4eH1 MET 118 HG2 0.03 -0.21 0.14 -0.04 2.63 2.55 3h4eH1 MET 118 HG3 0.12 0.11 0.24 -0.04 2.56 2.98 3h4eH1 MET 118 HE3 0.01 0.05 -0.10 -0.04 2.10 2.02 3h4eH1 THR 119 H 0.08 0.47 -0.24 -0.55 8.28 8.04 3h4eH1 THR 119 HA 0.05 0.16 0.82 -0.75 4.39 4.66 3h4eH1 THR 119 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 3h4eH1 THR 119 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 3h4eH1 HIS 120 H 0.19 0.21 -0.35 -0.55 8.41 7.91 3h4eH1 HIS 120 HA 0.02 -0.01 0.48 -0.75 4.63 4.36 3h4eH1 HIS 120 HB2 0.07 0.23 0.20 -0.04 3.26 3.72 3h4eH1 HIS 120 HB3 0.09 0.08 0.03 -0.04 3.20 3.36 3h4eH1 HIS 120 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 3h4eH1 HIS 120 HE1 0.05 -0.04 -0.07 -0.04 7.75 7.64 3h4eH1 ASN 121 H -0.77 0.15 0.06 -0.55 8.53 7.42 3h4eH1 ASN 121 HA -0.06 0.11 0.83 -0.75 4.76 4.89 3h4eH1 ASN 121 HB2 -0.10 0.04 -0.03 -0.04 2.88 2.74 3h4eH1 ASN 121 HB3 -0.16 -0.03 0.17 -0.04 2.79 2.72 3h4eH1 ASN 121 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 3h4eH1 ASN 121 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.61 3h4eH1 PRO 122 HA 0.02 0.08 0.36 -0.51 4.44 4.39 3h4eH1 PRO 122 HB2 0.08 0.15 -0.06 -0.04 2.28 2.40 3h4eH1 PRO 122 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 3h4eH1 PRO 122 HG2 0.07 0.01 0.06 -0.04 2.03 2.13 3h4eH1 PRO 122 HG3 0.04 -0.02 0.06 -0.04 2.03 2.07 3h4eH1 PRO 122 HD2 0.17 0.05 0.12 -0.04 3.68 3.98 3h4eH1 PRO 122 HD3 0.05 0.12 0.52 -0.04 3.65 4.31 3h4eH1 PRO 123 HA 0.16 0.13 0.45 -0.51 4.44 4.68 3h4eH1 PRO 123 HB2 0.05 -0.16 -0.04 -0.04 2.28 2.09 3h4eH1 PRO 123 HB3 0.07 0.34 0.12 -0.04 2.02 2.51 3h4eH1 PRO 123 HG2 0.03 -0.09 0.10 -0.04 2.03 2.02 3h4eH1 PRO 123 HG3 0.04 0.17 0.10 -0.04 2.03 2.30 3h4eH1 PRO 123 HD2 0.04 0.01 0.19 -0.04 3.68 3.88 3h4eH1 PRO 123 HD3 0.03 0.02 0.26 -0.04 3.65 3.91 3h4eH1 ILE 124 H 0.16 0.73 0.21 -0.55 8.25 8.81 3h4eH1 ILE 124 HA 0.02 0.20 0.66 -0.75 4.18 4.31 3h4eH1 ILE 124 HB 0.02 -0.12 0.20 -0.04 1.89 1.95 3h4eH1 ILE 124 HG12 0.07 0.13 -0.10 -0.04 1.49 1.55 3h4eH1 ILE 124 HG13 0.16 0.07 -0.03 -0.04 1.21 1.37 3h4eH1 ILE 124 HG23 -0.20 -0.02 -0.07 -0.04 0.93 0.60 3h4eH1 ILE 124 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 3h4eH1 PRO 125 HA -0.02 0.12 0.33 -0.51 4.44 4.35 3h4eH1 PRO 125 HB2 -0.07 -0.15 0.25 -0.04 2.28 2.28 3h4eH1 PRO 125 HB3 -0.03 0.10 0.11 -0.04 2.02 2.16 3h4eH1 PRO 125 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 3h4eH1 PRO 125 HG3 -0.00 0.13 -0.00 -0.04 2.03 2.12 3h4eH1 PRO 125 HD2 -0.05 0.07 -0.04 -0.04 3.68 3.62 3h4eH1 PRO 125 HD3 0.00 0.32 0.04 -0.04 3.65 3.97 3h4eH1 VAL 126 H -0.07 0.59 0.28 -0.55 8.24 8.49 3h4eH1 VAL 126 HA -0.38 0.05 0.32 -0.75 4.13 3.37 3h4eH1 VAL 126 HB -0.31 0.01 0.11 -0.04 2.12 1.90 3h4eH1 VAL 126 HG13 -0.57 0.05 -0.01 -0.04 0.97 0.39 3h4eH1 VAL 126 HG23 0.07 0.02 0.13 -0.04 0.95 1.13 3h4eH1 GLY 127 H -0.07 0.11 -0.14 -0.55 8.43 7.79 3h4eH1 GLY 127 HA2 -0.05 0.02 0.46 -0.51 4.01 3.92 3h4eH1 GLY 127 HA3 -0.06 0.29 0.34 -0.51 4.01 4.07 3h4eH1 GLU 128 H -0.11 0.15 -0.17 -0.55 8.60 7.93 3h4eH1 GLU 128 HA -0.11 0.07 0.36 -0.75 4.29 3.85 3h4eH1 GLU 128 HB2 -0.08 0.10 0.13 -0.04 2.09 2.19 3h4eH1 GLU 128 HB3 -0.07 0.01 0.03 -0.04 1.99 1.92 3h4eH1 GLU 128 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 3h4eH1 GLU 128 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 3h4eH1 ILE 129 H -0.25 0.47 -0.13 -0.55 8.25 7.80 3h4eH1 ILE 129 HA -0.27 0.07 0.52 -0.75 4.18 3.75 3h4eH1 ILE 129 HB -0.60 0.02 0.10 -0.04 1.89 1.36 3h4eH1 ILE 129 HG12 -0.12 0.00 -0.02 -0.04 1.49 1.32 3h4eH1 ILE 129 HG13 -0.19 0.06 -0.02 -0.04 1.21 1.02 3h4eH1 ILE 129 HG23 -0.94 -0.00 -0.16 -0.04 0.93 -0.21 3h4eH1 ILE 129 HD13 -0.34 -0.01 -0.15 -0.04 0.88 0.34 3h4eH1 TYR 130 H -0.42 0.60 -0.07 -0.55 8.29 7.85 3h4eH1 TYR 130 HA -1.08 -0.02 0.41 -0.75 4.56 3.11 3h4eH1 TYR 130 HB2 -0.49 0.19 0.16 -0.04 3.06 2.88 3h4eH1 TYR 130 HB3 -0.28 0.06 0.15 -0.04 2.98 2.86 3h4eH1 TYR 130 HD2 -0.15 -0.08 0.07 -0.04 7.15 6.95 3h4eH1 TYR 130 HE2 0.09 0.03 -0.01 -0.04 6.85 6.91 3h4eH1 LYS 131 H -0.18 0.62 -0.17 -0.55 8.42 8.13 3h4eH1 LYS 131 HA -0.15 -0.02 0.32 -0.75 4.32 3.71 3h4eH1 LYS 131 HB2 -0.14 0.02 0.07 -0.04 1.87 1.78 3h4eH1 LYS 131 HB3 -0.12 0.07 0.11 -0.04 1.79 1.82 3h4eH1 LYS 131 HG2 -0.05 0.01 -0.16 -0.04 1.46 1.23 3h4eH1 LYS 131 HG3 0.04 -0.09 -0.02 -0.04 1.46 1.34 3h4eH1 LYS 131 HD2 -0.16 -0.03 -0.03 -0.04 1.69 1.43 3h4eH1 LYS 131 HD3 -0.28 -0.01 -0.04 -0.04 1.68 1.31 3h4eH1 LYS 131 HE2 -0.16 0.00 -0.04 -0.04 2.99 2.75 3h4eH1 LYS 131 HE3 -0.11 -0.04 -0.02 -0.04 2.99 2.78 3h4eH1 ARG 132 H -0.15 0.41 -0.42 -0.55 8.46 7.74 3h4eH1 ARG 132 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 3h4eH1 ARG 132 HB2 -0.03 0.13 0.18 -0.04 1.90 2.14 3h4eH1 ARG 132 HB3 0.00 0.14 0.14 -0.04 1.80 2.05 3h4eH1 ARG 132 HG2 0.18 -0.04 -0.09 -0.04 1.67 1.68 3h4eH1 ARG 132 HG3 0.07 -0.04 0.06 -0.04 1.67 1.72 3h4eH1 ARG 132 HD2 0.15 -0.00 -0.00 -0.04 3.22 3.32 3h4eH1 ARG 132 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.24 3h4eH1 TRP 133 H -0.03 0.44 -0.13 -0.55 7.97 7.70 3h4eH1 TRP 133 HA 0.02 0.02 0.44 -0.75 4.62 4.34 3h4eH1 TRP 133 HB2 0.13 0.09 0.13 -0.04 3.23 3.54 3h4eH1 TRP 133 HB3 0.06 -0.06 0.01 -0.04 3.23 3.19 3h4eH1 TRP 133 HD1 0.04 -0.06 -0.09 -0.04 7.22 7.08 3h4eH1 TRP 133 HE1 0.09 -0.01 -0.05 -0.04 10.20 10.19 3h4eH1 TRP 133 HE3 0.09 0.00 -0.01 -0.04 7.59 7.63 3h4eH1 TRP 133 HZ2 -0.22 0.01 -0.07 -0.04 7.44 7.12 3h4eH1 TRP 133 HZ3 -0.24 0.02 -0.02 -0.04 7.13 6.85 3h4eH1 TRP 133 HH2 -0.52 -0.07 0.02 -0.04 7.19 6.59 3h4eH1 ILE 134 H 0.04 0.60 -0.04 -0.55 8.25 8.31 3h4eH1 ILE 134 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 3h4eH1 ILE 134 HB -0.10 0.13 0.10 -0.04 1.89 1.98 3h4eH1 ILE 134 HG12 -0.26 -0.04 -0.02 -0.04 1.49 1.14 3h4eH1 ILE 134 HG13 -0.41 0.08 0.03 -0.04 1.21 0.86 3h4eH1 ILE 134 HG23 -0.33 -0.01 -0.14 -0.04 0.93 0.41 3h4eH1 ILE 134 HD13 -0.77 -0.01 -0.14 -0.04 0.88 -0.08 3h4eH1 ILE 135 H 0.03 0.58 -0.25 -0.55 8.25 8.06 3h4eH1 ILE 135 HA -0.04 -0.02 0.40 -0.75 4.18 3.77 3h4eH1 ILE 135 HB 0.05 0.13 0.14 -0.04 1.89 2.17 3h4eH1 ILE 135 HG12 0.11 -0.06 -0.02 -0.04 1.49 1.47 3h4eH1 ILE 135 HG13 0.12 0.14 0.02 -0.04 1.21 1.45 3h4eH1 ILE 135 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 3h4eH1 ILE 135 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.83 3h4eH1 LEU 136 H 0.08 0.50 -0.14 -0.55 8.37 8.25 3h4eH1 LEU 136 HA 0.03 0.02 0.49 -0.75 4.35 4.13 3h4eH1 LEU 136 HB2 0.10 0.19 0.26 -0.04 1.64 2.15 3h4eH1 LEU 136 HB3 0.03 -0.06 0.00 -0.04 1.64 1.57 3h4eH1 LEU 136 HG 0.10 0.11 0.09 -0.04 1.64 1.89 3h4eH1 LEU 136 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.96 3h4eH1 LEU 136 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 3h4eH1 GLY 137 H 0.02 0.55 -0.10 -0.55 8.43 8.35 3h4eH1 GLY 137 HA2 -0.04 -0.02 0.44 -0.51 4.01 3.88 3h4eH1 GLY 137 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 3h4eH1 LEU 138 H -0.07 0.62 -0.09 -0.55 8.37 8.29 3h4eH1 LEU 138 HA -0.14 -0.03 0.42 -0.75 4.35 3.85 3h4eH1 LEU 138 HB2 -0.07 0.08 0.16 -0.04 1.64 1.77 3h4eH1 LEU 138 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.51 3h4eH1 LEU 138 HG -0.19 0.16 0.01 -0.04 1.64 1.58 3h4eH1 LEU 138 HD13 -0.47 -0.02 -0.11 -0.04 0.93 0.29 3h4eH1 LEU 138 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3h4eH1 ASN 139 H -0.03 0.72 -0.10 -0.55 8.53 8.58 3h4eH1 ASN 139 HA -0.02 0.01 0.49 -0.75 4.76 4.49 3h4eH1 ASN 139 HB2 -0.01 0.16 0.23 -0.04 2.88 3.22 3h4eH1 ASN 139 HB3 -0.01 0.00 0.04 -0.04 2.79 2.79 3h4eH1 ASN 139 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.88 3h4eH1 ASN 139 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 3h4eH1 LYS 140 H -0.05 0.44 -0.16 -0.55 8.42 8.09 3h4eH1 LYS 140 HA -0.04 0.02 0.42 -0.75 4.32 3.96 3h4eH1 LYS 140 HB2 -0.08 0.19 0.19 -0.04 1.87 2.13 3h4eH1 LYS 140 HB3 -0.06 -0.08 0.01 -0.04 1.79 1.62 3h4eH1 LYS 140 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.41 3h4eH1 LYS 140 HG3 -0.03 0.21 0.09 -0.04 1.46 1.69 3h4eH1 LYS 140 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 3h4eH1 LYS 140 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 3h4eH1 LYS 140 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3h4eH1 LYS 140 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 3h4eH1 ILE 141 H -0.18 0.48 -0.13 -0.55 8.25 7.87 3h4eH1 ILE 141 HA -0.32 -0.04 0.45 -0.75 4.18 3.52 3h4eH1 ILE 141 HB -0.51 0.16 0.17 -0.04 1.89 1.66 3h4eH1 ILE 141 HG12 -0.39 -0.10 0.04 -0.04 1.49 1.00 3h4eH1 ILE 141 HG13 -0.25 0.15 0.06 -0.04 1.21 1.12 3h4eH1 ILE 141 HG23 -1.56 -0.03 -0.09 -0.04 0.93 -0.78 3h4eH1 ILE 141 HD13 -0.37 -0.03 -0.07 -0.04 0.88 0.37 3h4eH1 VAL 142 H -0.14 0.61 -0.08 -0.55 8.24 8.09 3h4eH1 VAL 142 HA -0.02 0.04 0.45 -0.75 4.13 3.85 3h4eH1 VAL 142 HB -0.01 0.10 0.21 -0.04 2.12 2.38 3h4eH1 VAL 142 HG13 0.03 0.04 -0.04 -0.04 0.97 0.97 3h4eH1 VAL 142 HG23 0.07 0.06 -0.02 -0.04 0.95 1.02 3h4eH1 ARG 143 H -0.03 0.51 -0.10 -0.55 8.46 8.29 3h4eH1 ARG 143 HA 0.01 0.18 0.42 -0.75 4.34 4.20 3h4eH1 ARG 143 HB2 -0.02 0.01 0.19 -0.04 1.90 2.04 3h4eH1 ARG 143 HB3 -0.00 -0.09 0.09 -0.04 1.80 1.76 3h4eH1 ARG 143 HG2 -0.00 0.12 -0.20 -0.04 1.67 1.55 3h4eH1 ARG 143 HG3 -0.01 0.10 0.07 -0.04 1.67 1.78 3h4eH1 ARG 143 HD2 -0.01 -0.06 0.12 -0.04 3.22 3.23 3h4eH1 ARG 143 HD3 -0.00 -0.07 0.12 -0.04 3.22 3.22 3h4eH1 MET 144 H -0.01 0.45 -0.15 -0.55 8.47 8.22 3h4eH1 MET 144 HA 0.05 0.01 0.42 -0.75 4.52 4.25 3h4eH1 MET 144 HB2 0.03 0.10 0.20 -0.04 2.15 2.44 3h4eH1 MET 144 HB3 0.21 -0.09 -0.03 -0.04 2.03 2.08 3h4eH1 MET 144 HG2 0.03 -0.03 0.04 -0.04 2.63 2.63 3h4eH1 MET 144 HG3 -0.00 0.10 0.04 -0.04 2.56 2.65 3h4eH1 MET 144 HE3 0.15 -0.01 -0.04 -0.04 2.10 2.16 3h4eH1 TYR 145 H 0.19 0.54 -0.19 -0.55 8.29 8.28 3h4eH1 TYR 145 HA 0.00 0.02 0.46 -0.75 4.56 4.29 3h4eH1 TYR 145 HB2 0.02 0.19 0.10 -0.04 3.06 3.33 3h4eH1 TYR 145 HB3 0.07 -0.12 0.11 -0.04 2.98 2.99 3h4eH1 TYR 145 HD2 0.09 -0.06 -0.14 -0.04 7.15 6.99 3h4eH1 TYR 145 HE2 0.10 -0.06 -0.02 -0.04 6.85 6.82 3h4eH1 SER 146 H 0.09 0.31 -0.63 -0.55 8.46 7.68 3h4eH1 SER 146 HA 0.05 -0.00 0.54 -0.75 4.49 4.33 3h4eH1 SER 146 HB2 0.03 0.12 -0.00 -0.04 3.95 4.05 3h4eH1 SER 146 HB3 0.02 0.11 0.09 -0.04 3.93 4.11 3h4eH1 PRO 147 HA -0.00 0.10 0.26 -0.51 4.44 4.29 3h4eH1 PRO 147 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 3h4eH1 PRO 147 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 3h4eH1 PRO 147 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 3h4eH1 PRO 147 HG3 0.03 0.10 0.14 -0.04 2.03 2.26 3h4eH1 PRO 147 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 3h4eH1 PRO 147 HD3 0.04 0.17 0.34 -0.04 3.65 4.15 3h4eH1 THR 148 H -0.01 0.22 -0.30 -0.55 8.28 7.64 3h4eH1 THR 148 HA -0.01 0.11 0.81 -0.75 4.39 4.55 3h4eH1 THR 148 HB -0.03 -0.01 -0.14 -0.04 4.32 4.10 3h4eH1 THR 148 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 3h4eH1 SER 149 H -0.02 0.11 0.13 -0.55 8.46 8.13 3h4eH1 SER 149 HA -0.04 0.21 0.70 -0.75 4.49 4.61 3h4eH1 SER 149 HB2 -0.02 0.12 0.10 -0.04 3.95 4.10 3h4eH1 SER 149 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.94 3h4eH1 ILE 150 H -0.08 0.21 0.15 -0.55 8.25 7.98 3h4eH1 ILE 150 HA -0.20 0.14 0.34 -0.75 4.18 3.71 3h4eH1 ILE 150 HB -0.22 0.07 0.08 -0.04 1.89 1.78 3h4eH1 ILE 150 HG12 -0.47 -0.02 0.03 -0.04 1.49 0.99 3h4eH1 ILE 150 HG13 -0.33 0.01 -0.04 -0.04 1.21 0.80 3h4eH1 ILE 150 HG23 -0.09 0.00 -0.01 -0.04 0.93 0.79 3h4eH1 ILE 150 HD13 -1.16 -0.01 0.10 -0.04 0.88 -0.24 3h4eH1 LEU 151 H -0.04 0.02 -0.31 -0.55 8.37 7.49 3h4eH1 LEU 151 HA 0.02 0.13 0.38 -0.75 4.35 4.14 3h4eH1 LEU 151 HB2 0.00 -0.00 -0.04 -0.04 1.64 1.56 3h4eH1 LEU 151 HB3 0.02 0.05 0.05 -0.04 1.64 1.71 3h4eH1 LEU 151 HG -0.01 -0.11 0.03 -0.04 1.64 1.51 3h4eH1 LEU 151 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 3h4eH1 LEU 151 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3h4eH1 ASP 152 H -0.01 0.35 -0.46 -0.55 8.40 7.73 3h4eH1 ASP 152 HA 0.03 0.16 0.61 -0.75 4.63 4.67 3h4eH1 ASP 152 HB2 0.00 0.08 0.04 -0.04 2.71 2.78 3h4eH1 ASP 152 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 3h4eH1 ILE 153 H 0.04 0.33 -0.48 -0.55 8.25 7.59 3h4eH1 ILE 153 HA 0.09 0.09 0.81 -0.75 4.18 4.43 3h4eH1 ILE 153 HB 0.07 0.09 0.14 -0.04 1.89 2.15 3h4eH1 ILE 153 HG12 -0.06 0.03 -0.11 -0.04 1.49 1.31 3h4eH1 ILE 153 HG13 -0.14 -0.00 -0.06 -0.04 1.21 0.96 3h4eH1 ILE 153 HG23 0.15 -0.04 -0.22 -0.04 0.93 0.78 3h4eH1 ILE 153 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 3h4eH1 ARG 154 H 0.14 0.24 0.08 -0.55 8.46 8.37 3h4eH1 ARG 154 HA 0.19 0.23 0.82 -0.75 4.34 4.81 3h4eH1 ARG 154 HB2 0.05 -0.07 -0.09 -0.04 1.90 1.75 3h4eH1 ARG 154 HB3 0.00 0.06 -0.07 -0.04 1.80 1.75 3h4eH1 ARG 154 HG2 0.08 0.06 0.14 -0.04 1.67 1.91 3h4eH1 ARG 154 HG3 0.09 0.03 -0.43 -0.04 1.67 1.32 3h4eH1 ARG 154 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 3h4eH1 ARG 154 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 3h4eH1 GLN 155 H -0.50 0.54 0.20 -0.55 8.47 8.16 3h4eH1 GLN 155 HA -0.16 -0.08 0.33 -0.75 4.36 3.69 3h4eH1 GLN 155 HB2 -1.37 0.01 0.18 -0.04 2.15 0.93 3h4eH1 GLN 155 HB3 -0.38 -0.14 0.27 -0.04 2.02 1.73 3h4eH1 GLN 155 HG2 -0.09 0.39 -0.07 -0.04 2.40 2.59 3h4eH1 GLN 155 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.27 3h4eH1 GLN 155 HE21 0.22 -0.11 0.05 -0.04 6.97 7.09 3h4eH1 GLN 155 HE22 0.12 0.53 -0.04 -0.04 7.69 8.26 3h4eH1 GLY 156 H 0.01 0.04 0.23 -0.55 8.43 8.16 3h4eH1 GLY 156 HA2 -0.00 0.17 0.59 -0.51 4.01 4.25 3h4eH1 GLY 156 HA3 0.01 -0.07 0.40 -0.51 4.01 3.85 3h4eH1 PRO 157 HA -0.02 0.10 0.49 -0.51 4.44 4.51 3h4eH1 PRO 157 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 3h4eH1 PRO 157 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 3h4eH1 PRO 157 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 3h4eH1 PRO 157 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 3h4eH1 PRO 157 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 3h4eH1 PRO 157 HD3 -0.00 0.19 0.30 -0.04 3.65 4.10 3h4eH1 LYS 158 H 0.01 0.07 -0.12 -0.55 8.42 7.82 3h4eH1 LYS 158 HA 0.01 0.22 0.76 -0.75 4.32 4.55 3h4eH1 GLU 159 H 0.02 0.09 -0.49 -0.55 8.60 7.68 3h4eH1 GLU 159 HA 0.04 0.16 0.62 -0.75 4.29 4.36 3h4eH1 GLU 159 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 3h4eH1 GLU 159 HB3 0.04 -0.02 0.15 -0.04 1.99 2.11 3h4eH1 GLU 159 HG2 0.09 0.20 -0.30 -0.04 2.34 2.29 3h4eH1 GLU 159 HG3 0.06 0.00 0.00 -0.04 2.34 2.37 3h4eH1 PRO 160 HA 0.09 0.13 0.42 -0.51 4.44 4.58 3h4eH1 PRO 160 HB2 0.07 -0.21 0.05 -0.04 2.28 2.16 3h4eH1 PRO 160 HB3 0.07 0.07 0.14 -0.04 2.02 2.26 3h4eH1 PRO 160 HG2 0.04 0.03 0.12 -0.04 2.03 2.17 3h4eH1 PRO 160 HG3 0.04 0.13 0.13 -0.04 2.03 2.30 3h4eH1 PRO 160 HD2 0.05 0.02 0.21 -0.04 3.68 3.93 3h4eH1 PRO 160 HD3 0.04 0.32 0.36 -0.04 3.65 4.32 3h4eH1 PHE 161 H 0.24 0.29 0.22 -0.55 8.34 8.54 3h4eH1 PHE 161 HA 0.13 0.09 0.38 -0.75 4.62 4.47 3h4eH1 PHE 161 HB2 0.04 0.18 0.21 -0.04 3.15 3.53 3h4eH1 PHE 161 HB3 0.05 -0.00 0.07 -0.04 3.06 3.14 3h4eH1 PHE 161 HD2 0.07 0.01 -0.02 -0.04 7.28 7.29 3h4eH1 PHE 161 HE2 0.11 0.00 -0.21 -0.04 7.38 7.24 3h4eH1 PHE 161 HZ 0.05 -0.00 -0.14 -0.04 7.32 7.19 3h4eH1 ARG 162 H 0.15 0.14 -0.14 -0.55 8.46 8.05 3h4eH1 ARG 162 HA -0.07 0.06 0.32 -0.75 4.34 3.90 3h4eH1 ARG 162 HB2 0.07 0.06 0.07 -0.04 1.90 2.05 3h4eH1 ARG 162 HB3 0.05 -0.01 0.03 -0.04 1.80 1.82 3h4eH1 ARG 162 HG2 0.00 -0.01 -0.21 -0.04 1.67 1.40 3h4eH1 ARG 162 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 3h4eH1 ARG 162 HD2 0.02 0.01 -0.07 -0.04 3.22 3.13 3h4eH1 ARG 162 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 3h4eH1 ASP 163 H 0.05 0.16 -0.28 -0.55 8.40 7.79 3h4eH1 ASP 163 HA 0.02 0.04 0.41 -0.75 4.63 4.34 3h4eH1 ASP 163 HB2 0.07 0.16 0.06 -0.04 2.71 2.95 3h4eH1 ASP 163 HB3 0.05 0.01 0.02 -0.04 2.70 2.73 3h4eH1 TYR 164 H 0.10 0.40 -0.34 -0.55 8.29 7.90 3h4eH1 TYR 164 HA -0.01 0.04 0.38 -0.75 4.56 4.22 3h4eH1 TYR 164 HB2 0.01 -0.06 0.02 -0.04 3.06 2.99 3h4eH1 TYR 164 HB3 -0.09 0.14 0.15 -0.04 2.98 3.15 3h4eH1 TYR 164 HD2 -0.17 -0.00 -0.13 -0.04 7.15 6.80 3h4eH1 TYR 164 HE2 0.04 0.10 -0.26 -0.04 6.85 6.69 3h4eH1 VAL 165 H -0.30 0.59 0.02 -0.55 8.24 8.00 3h4eH1 VAL 165 HA -0.51 0.04 0.43 -0.75 4.13 3.33 3h4eH1 VAL 165 HB -0.21 0.06 0.07 -0.04 2.12 1.99 3h4eH1 VAL 165 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 3h4eH1 VAL 165 HG23 -0.84 0.07 -0.04 -0.04 0.95 0.09 3h4eH1 ASP 166 H -0.06 0.60 -0.17 -0.55 8.40 8.22 3h4eH1 ASP 166 HA 0.04 -0.01 0.46 -0.75 4.63 4.36 3h4eH1 ASP 166 HB2 -0.00 0.14 0.17 -0.04 2.71 2.98 3h4eH1 ASP 166 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.62 3h4eH1 ARG 167 H -0.02 0.49 -0.17 -0.55 8.46 8.21 3h4eH1 ARG 167 HA -0.01 0.00 0.41 -0.75 4.34 3.99 3h4eH1 ARG 167 HB2 0.01 0.12 0.12 -0.04 1.90 2.11 3h4eH1 ARG 167 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 3h4eH1 ARG 167 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 3h4eH1 ARG 167 HG3 0.03 0.37 0.15 -0.04 1.67 2.18 3h4eH1 ARG 167 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 3h4eH1 ARG 167 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 3h4eH1 PHE 168 H -0.10 0.50 -0.23 -0.55 8.34 7.97 3h4eH1 PHE 168 HA -0.23 0.04 0.39 -0.75 4.62 4.07 3h4eH1 PHE 168 HB2 -0.72 0.11 0.10 -0.04 3.15 2.59 3h4eH1 PHE 168 HB3 -0.50 0.06 0.20 -0.04 3.06 2.77 3h4eH1 PHE 168 HD2 -0.78 0.06 -0.10 -0.04 7.28 6.41 3h4eH1 PHE 168 HE2 -0.26 0.05 -0.08 -0.04 7.38 7.06 3h4eH1 PHE 168 HZ -0.12 -0.09 -0.06 -0.04 7.32 7.00 3h4eH1 TYR 169 H 0.14 0.66 -0.03 -0.55 8.29 8.51 3h4eH1 TYR 169 HA -0.02 0.02 0.45 -0.75 4.56 4.25 3h4eH1 TYR 169 HB2 0.01 0.11 0.11 -0.04 3.06 3.25 3h4eH1 TYR 169 HB3 0.01 -0.03 0.00 -0.04 2.98 2.93 3h4eH1 TYR 169 HD2 0.02 0.09 0.00 -0.04 7.15 7.23 3h4eH1 TYR 169 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 3h4eH1 LYS 170 H 0.05 0.65 -0.08 -0.55 8.42 8.48 3h4eH1 LYS 170 HA 0.03 0.01 0.56 -0.75 4.32 4.17 3h4eH1 THR 171 H -0.08 0.55 -0.19 -0.55 8.28 8.01 3h4eH1 THR 171 HA -0.06 0.02 0.41 -0.75 4.39 4.02 3h4eH1 THR 171 HB -0.23 0.18 0.18 -0.04 4.32 4.41 3h4eH1 THR 171 HG23 -0.13 -0.00 -0.29 -0.04 1.22 0.76 3h4eH1 LEU 172 H -0.24 0.57 0.02 -0.55 8.37 8.18 3h4eH1 LEU 172 HA -0.17 -0.02 0.41 -0.75 4.35 3.83 3h4eH1 LEU 172 HB2 -0.46 0.10 0.14 -0.04 1.64 1.37 3h4eH1 LEU 172 HB3 -0.07 0.05 0.07 -0.04 1.64 1.65 3h4eH1 LEU 172 HG -0.03 0.01 -0.03 -0.04 1.64 1.56 3h4eH1 LEU 172 HD13 -0.17 -0.01 0.16 -0.04 0.93 0.86 3h4eH1 LEU 172 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.61 3h4eH1 ARG 173 H -0.01 0.40 -0.45 -0.55 8.46 7.85 3h4eH1 ARG 173 HA 0.02 0.01 0.44 -0.75 4.34 4.06 3h4eH1 ARG 173 HB2 0.05 0.07 0.14 -0.04 1.90 2.12 3h4eH1 ARG 173 HB3 0.02 0.11 0.18 -0.04 1.80 2.07 3h4eH1 ARG 173 HG2 0.03 0.02 -0.10 -0.04 1.67 1.57 3h4eH1 ARG 173 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 3h4eH1 ARG 173 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.20 3h4eH1 ARG 173 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 3h4eH1 ALA 174 H -0.01 0.44 -0.03 -0.55 8.40 8.26 3h4eH1 ALA 174 HA 0.02 0.00 0.45 -0.75 4.34 4.06 3h4eH1 ALA 174 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 3h4eH1 GLU 175 H -0.03 0.52 -0.05 -0.55 8.60 8.49 3h4eH1 GLU 175 HA -0.01 0.08 0.43 -0.75 4.29 4.03 3h4eH1 GLU 175 HB2 -0.06 0.06 0.11 -0.04 2.09 2.17 3h4eH1 GLU 175 HB3 -0.04 -0.09 0.05 -0.04 1.99 1.87 3h4eH1 GLU 175 HG2 -0.04 0.07 0.13 -0.04 2.34 2.46 3h4eH1 GLU 175 HG3 -0.08 -0.13 0.01 -0.04 2.34 2.09 3h4eH1 GLN 176 H -0.01 0.29 -0.57 -0.55 8.47 7.64 3h4eH1 GLN 176 HA -0.00 0.15 0.75 -0.75 4.36 4.51 3h4eH1 GLN 176 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 3h4eH1 GLN 176 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 3h4eH1 GLN 176 HG2 -0.01 -0.01 -0.17 -0.04 2.40 2.17 3h4eH1 GLN 176 HG3 -0.02 0.21 0.01 -0.04 2.39 2.56 3h4eH1 GLN 176 HE21 0.02 -0.08 0.09 -0.04 6.97 6.96 3h4eH1 GLN 176 HE22 0.00 0.09 0.05 -0.04 7.69 7.80 3h4eH1 THR 188 HA 0.03 0.01 0.20 -0.75 4.39 3.87 3h4eH1 LEU 189 H 0.07 0.23 0.12 -0.55 8.37 8.24 3h4eH1 LEU 189 HA 0.07 0.11 0.46 -0.75 4.35 4.23 3h4eH1 LEU 189 HB2 0.10 0.01 0.10 -0.04 1.64 1.80 3h4eH1 LEU 189 HB3 0.20 -0.02 0.11 -0.04 1.64 1.89 3h4eH1 LEU 189 HG 0.32 0.05 -0.22 -0.04 1.64 1.76 3h4eH1 LEU 189 HD13 0.10 0.00 0.06 -0.04 0.93 1.05 3h4eH1 LEU 189 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.85 3h4eH1 LEU 190 H -0.04 0.13 -0.09 -0.55 8.37 7.82 3h4eH1 LEU 190 HA -0.50 0.14 0.39 -0.75 4.35 3.62 3h4eH1 LEU 190 HB2 -0.86 0.01 0.06 -0.04 1.64 0.81 3h4eH1 LEU 190 HB3 -0.19 -0.01 0.03 -0.04 1.64 1.43 3h4eH1 LEU 190 HG -0.07 0.03 -0.34 -0.04 1.64 1.21 3h4eH1 LEU 190 HD13 -1.05 0.00 -0.04 -0.04 0.93 -0.20 3h4eH1 LEU 190 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 3h4eH1 VAL 191 H -0.00 0.11 -0.30 -0.55 8.24 7.49 3h4eH1 VAL 191 HA 0.07 0.04 0.35 -0.75 4.13 3.84 3h4eH1 GLN 192 H 0.03 0.32 -0.24 -0.55 8.47 8.03 3h4eH1 GLN 192 HA 0.02 0.00 0.35 -0.75 4.36 3.98 3h4eH1 GLN 192 HB2 0.03 -0.03 0.11 -0.04 2.15 2.23 3h4eH1 GLN 192 HB3 0.06 0.08 0.20 -0.04 2.02 2.31 3h4eH1 GLN 192 HG2 0.05 0.08 -0.36 -0.04 2.40 2.12 3h4eH1 GLN 192 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 3h4eH1 GLN 192 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.89 3h4eH1 GLN 192 HE22 0.04 0.03 -0.05 -0.04 7.69 7.66 3h4eH1 ASN 193 H 0.09 0.34 -0.33 -0.55 8.53 8.09 3h4eH1 ASN 193 HA 0.04 0.13 0.59 -0.75 4.76 4.76 3h4eH1 ASN 193 HB2 0.25 0.05 0.15 -0.04 2.88 3.28 3h4eH1 ASN 193 HB3 0.17 -0.05 0.30 -0.04 2.79 3.18 3h4eH1 ASN 193 HD21 0.11 -0.10 0.02 -0.04 7.03 7.02 3h4eH1 ASN 193 HD22 0.24 0.07 0.05 -0.04 7.74 8.06 3h4eH1 ALA 194 H 0.02 0.38 -0.46 -0.55 8.40 7.79 3h4eH1 ALA 194 HA -0.43 -0.09 0.59 -0.75 4.34 3.65 3h4eH1 ALA 194 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 3h4eH1 ASN 195 H -0.18 0.01 0.17 -0.55 8.53 7.99 3h4eH1 ASN 195 HA -0.07 0.21 0.50 -0.75 4.76 4.65 3h4eH1 ASN 195 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.88 3h4eH1 ASN 195 HB3 -0.09 0.19 0.00 -0.04 2.79 2.86 3h4eH1 ASN 195 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.92 3h4eH1 ASN 195 HD22 -0.02 0.30 0.08 -0.04 7.74 8.06 3h4eH1 PRO 196 HA -0.03 0.14 0.23 -0.51 4.44 4.27 3h4eH1 PRO 196 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.29 3h4eH1 PRO 196 HB3 -0.02 0.05 0.08 -0.04 2.02 2.10 3h4eH1 PRO 196 HG2 -0.02 0.03 0.11 -0.04 2.03 2.12 3h4eH1 PRO 196 HG3 -0.02 0.10 0.12 -0.04 2.03 2.19 3h4eH1 PRO 196 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 3h4eH1 PRO 196 HD3 -0.03 0.20 0.24 -0.04 3.65 4.02 3h4eH1 ASP 197 H -0.03 0.15 -0.02 -0.55 8.40 7.95 3h4eH1 ASP 197 HA -0.03 0.07 0.43 -0.75 4.63 4.34 3h4eH1 ASP 197 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 3h4eH1 ASP 197 HB3 -0.03 0.05 0.03 -0.04 2.70 2.70 3h4eH1 CYS 198 H -0.06 0.12 -0.19 -0.55 8.50 7.82 3h4eH1 CYS 198 HA -0.14 0.07 0.39 -0.75 4.58 4.15 3h4eH1 CYS 198 HB2 -0.10 0.06 0.06 -0.04 2.97 2.95 3h4eH1 CYS 198 HB3 -0.34 -0.00 0.01 -0.04 2.97 2.60 3h4eH1 LYS 199 H -0.06 0.62 -0.23 -0.55 8.42 8.19 3h4eH1 LYS 199 HA -0.04 0.01 0.32 -0.75 4.32 3.86 3h4eH1 LYS 199 HB2 -0.04 0.26 -0.14 -0.04 1.87 1.91 3h4eH1 LYS 199 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 3h4eH1 LYS 199 HG2 -0.01 -0.13 -0.09 -0.04 1.46 1.19 3h4eH1 LYS 199 HG3 -0.01 0.18 0.04 -0.04 1.46 1.63 3h4eH1 LYS 199 HD2 -0.02 0.31 -0.01 -0.04 1.69 1.93 3h4eH1 LYS 199 HD3 -0.01 -0.14 -0.05 -0.04 1.68 1.44 3h4eH1 LYS 199 HE2 -0.00 -0.15 -0.01 -0.04 2.99 2.79 3h4eH1 LYS 199 HE3 0.00 0.02 0.12 -0.04 2.99 3.10 3h4eH1 THR 200 H -0.04 0.43 -0.27 -0.55 8.28 7.85 3h4eH1 THR 200 HA -0.03 0.05 0.46 -0.75 4.39 4.12 3h4eH1 THR 200 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 3h4eH1 THR 200 HG23 -0.02 0.05 0.03 -0.04 1.22 1.24 3h4eH1 ILE 201 H -0.06 0.39 -0.03 -0.55 8.25 8.00 3h4eH1 ILE 201 HA -0.04 0.02 0.40 -0.75 4.18 3.80 3h4eH1 ILE 201 HB -0.11 0.07 0.09 -0.04 1.89 1.90 3h4eH1 ILE 201 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.39 3h4eH1 ILE 201 HG13 -0.06 0.25 0.15 -0.04 1.21 1.51 3h4eH1 ILE 201 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 3h4eH1 ILE 201 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.73 3h4eH1 LEU 202 H -0.08 0.62 -0.25 -0.55 8.37 8.11 3h4eH1 LEU 202 HA -0.06 0.01 0.46 -0.75 4.35 4.01 3h4eH1 LYS 203 H -0.03 0.57 -0.06 -0.55 8.42 8.35 3h4eH1 LYS 203 HA -0.01 -0.02 0.40 -0.75 4.32 3.94 3h4eH1 ALA 204 H -0.03 0.27 -0.68 -0.55 8.40 7.42 3h4eH1 ALA 204 HA -0.01 0.01 0.43 -0.75 4.34 4.01 3h4eH1 ALA 204 HB3 -0.02 0.06 0.09 -0.04 1.41 1.49 3h4eH1 LEU 205 H -0.02 0.35 -0.14 -0.55 8.37 8.01 3h4eH1 LEU 205 HA -0.01 -0.02 0.44 -0.75 4.35 4.00 3h4eH1 LEU 205 HB2 -0.01 0.15 0.05 -0.04 1.64 1.80 3h4eH1 LEU 205 HB3 -0.01 -0.12 0.09 -0.04 1.64 1.56 3h4eH1 LEU 205 HG -0.03 0.20 0.12 -0.04 1.64 1.88 3h4eH1 LEU 205 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 3h4eH1 LEU 205 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 3h4eH1 GLY 206 H -0.01 0.20 -0.72 -0.55 8.43 7.36 3h4eH1 GLY 206 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 3h4eH1 GLY 206 HA3 -0.00 0.07 0.43 -0.51 4.01 4.00 3h4eH1 PRO 207 HA 0.01 0.04 0.53 -0.51 4.44 4.50 3h4eH1 PRO 207 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 3h4eH1 PRO 207 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 3h4eH1 PRO 207 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3h4eH1 PRO 207 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3h4eH1 PRO 207 HD2 0.00 0.12 0.19 -0.04 3.68 3.96 3h4eH1 PRO 207 HD3 0.00 0.12 0.22 -0.04 3.65 3.95 3h4eH1 GLY 208 H 0.02 0.10 0.15 -0.55 8.43 8.15 3h4eH1 GLY 208 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 3h4eH1 GLY 208 HA3 0.01 0.09 0.37 -0.51 4.01 3.96 3h4eH1 ALA 209 H 0.02 0.10 -0.22 -0.55 8.40 7.75 3h4eH1 ALA 209 HA 0.01 0.09 0.64 -0.75 4.34 4.32 3h4eH1 ALA 209 HB3 0.01 0.04 -0.04 -0.04 1.41 1.39 3h4eH1 THR 210 H 0.02 0.13 0.18 -0.55 8.28 8.05 3h4eH1 THR 210 HA 0.02 0.18 0.61 -0.75 4.39 4.45 3h4eH1 THR 210 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 3h4eH1 THR 210 HG23 0.01 0.06 0.07 -0.04 1.22 1.32 3h4eH1 LEU 211 H 0.03 0.21 0.15 -0.55 8.37 8.21 3h4eH1 LEU 211 HA 0.07 0.12 0.34 -0.75 4.35 4.14 3h4eH1 LEU 211 HB2 0.03 0.08 0.11 -0.04 1.64 1.81 3h4eH1 LEU 211 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 3h4eH1 LEU 211 HG 0.01 -0.01 -0.23 -0.04 1.64 1.36 3h4eH1 LEU 211 HD13 0.10 -0.00 0.01 -0.04 0.93 0.99 3h4eH1 LEU 211 HD23 -0.14 0.02 -0.04 -0.04 0.89 0.68 3h4eH1 GLU 212 H 0.02 0.08 -0.20 -0.55 8.60 7.95 3h4eH1 GLU 212 HA 0.03 0.09 0.42 -0.75 4.29 4.08 3h4eH1 GLU 212 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3h4eH1 GLU 212 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3h4eH1 GLU 212 HG2 0.02 0.02 -0.24 -0.04 2.34 2.10 3h4eH1 GLU 212 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 3h4eH1 GLU 213 H 0.03 0.08 -0.24 -0.55 8.60 7.92 3h4eH1 GLU 213 HA 0.02 0.06 0.45 -0.75 4.29 4.06 3h4eH1 GLU 213 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 3h4eH1 GLU 213 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 3h4eH1 GLU 213 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 3h4eH1 GLU 213 HG3 0.01 -0.08 0.03 -0.04 2.34 2.27 3h4eH1 MET 214 H 0.05 0.48 -0.18 -0.55 8.47 8.28 3h4eH1 MET 214 HA -0.01 0.07 0.32 -0.75 4.52 4.15 3h4eH1 MET 214 HB2 0.18 0.07 0.04 -0.04 2.15 2.40 3h4eH1 MET 214 HB3 0.13 -0.02 -0.03 -0.04 2.03 2.06 3h4eH1 MET 214 HG2 0.03 0.03 -0.08 -0.04 2.63 2.57 3h4eH1 MET 214 HG3 0.06 0.21 -0.21 -0.04 2.56 2.58 3h4eH1 MET 214 HE3 0.04 -0.00 -0.12 -0.04 2.10 1.98 3h4eH1 MET 215 H 0.13 0.42 -0.33 -0.55 8.47 8.14 3h4eH1 MET 215 HA 0.46 0.01 0.28 -0.75 4.52 4.52 3h4eH1 MET 215 HB2 0.11 0.07 0.07 -0.04 2.15 2.36 3h4eH1 MET 215 HB3 0.17 -0.08 -0.04 -0.04 2.03 2.04 3h4eH1 MET 215 HG2 0.28 -0.06 -0.09 -0.04 2.63 2.71 3h4eH1 MET 215 HG3 0.16 0.33 0.03 -0.04 2.56 3.03 3h4eH1 MET 215 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 3h4eH1 THR 216 H 0.06 0.48 -0.12 -0.55 8.28 8.15 3h4eH1 THR 216 HA 0.04 -0.00 0.51 -0.75 4.39 4.18 3h4eH1 THR 216 HB 0.01 0.12 0.14 -0.04 4.32 4.55 3h4eH1 THR 216 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 3h4eH1 ALA 217 H -0.01 0.51 -0.20 -0.55 8.40 8.14 3h4eH1 ALA 217 HA -0.04 0.01 0.35 -0.75 4.34 3.91 3h4eH1 ALA 217 HB3 -0.08 0.04 0.05 -0.04 1.41 1.38 3h4eH1 CYS 218 H -0.15 0.30 -0.32 -0.55 8.50 7.78 3h4eH1 CYS 218 HA -0.14 0.20 0.72 -0.75 4.58 4.61 3h4eH1 CYS 218 HB2 -0.87 -0.01 0.09 -0.04 2.97 2.13 3h4eH1 CYS 218 HB3 -0.38 -0.12 0.21 -0.04 2.97 2.64 3h4eH1 GLN 219 H -0.01 0.43 -0.52 -0.55 8.47 7.83 3h4eH1 GLN 219 HA 0.08 -0.02 0.28 -0.75 4.36 3.95 3h4eH1 GLN 219 HB2 0.04 0.22 0.14 -0.04 2.15 2.51 3h4eH1 GLN 219 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 3h4eH1 GLN 219 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 3h4eH1 GLN 219 HG3 0.07 -0.10 0.05 -0.04 2.39 2.37 3h4eH1 GLN 219 HE21 0.03 -0.05 0.00 -0.04 6.97 6.91 3h4eH1 GLN 219 HE22 0.03 0.05 0.05 -0.04 7.69 7.78