============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 34.468 37.457 36.937 -99.200 -91.000 PHE 12 1.000 14.592 35.121 37.462 -99.200 -91.000 HIS 15 0.900 0.186 37.026 40.535 -99.200 -91.000 HIS 56 0.900 5.768 43.772 33.789 -99.200 -91.000 TYR 58 0.840 5.059 43.372 38.843 -99.200 -91.000 TRP 63 1.040 17.712 43.548 45.584 -99.200 -91.000 TRP6 63 1.020 20.048 43.237 45.490 -99.200 -91.000 PHE 80 1.000 1.830 47.875 22.943 -99.200 -91.000 TYR 82 0.840 -2.098 41.799 29.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huiA1 VAL -6 HA -0.01 -0.08 0.10 -0.75 4.13 3.38 3huiA1 VAL -6 HB -0.01 0.00 0.02 -0.04 2.12 2.09 3huiA1 VAL -6 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 3huiA1 VAL -6 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.83 3huiA1 PRO -5 HA -0.04 -0.03 0.48 -0.51 4.44 4.34 3huiA1 PRO -5 HB2 -0.14 -0.04 0.07 -0.04 2.28 2.14 3huiA1 PRO -5 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.97 3huiA1 PRO -5 HG2 -0.15 -0.01 0.05 -0.04 2.03 1.87 3huiA1 PRO -5 HG3 -0.07 -0.00 0.04 -0.04 2.03 1.96 3huiA1 PRO -5 HD2 -0.13 0.08 0.10 -0.04 3.68 3.70 3huiA1 PRO -5 HD3 -0.06 0.15 0.14 -0.04 3.65 3.84 3huiA1 ARG -4 H -0.03 0.09 0.21 -0.55 8.46 8.18 3huiA1 ARG -4 HA -0.02 0.00 0.33 -0.75 4.34 3.90 3huiA1 ARG -4 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 3huiA1 ARG -4 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.77 3huiA1 ARG -4 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 3huiA1 ARG -4 HG3 -0.02 0.09 0.16 -0.04 1.67 1.87 3huiA1 ARG -4 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 3huiA1 ARG -4 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 3huiA1 GLY -3 H -0.01 0.10 0.14 -0.55 8.43 8.11 3huiA1 GLY -3 HA2 0.00 -0.02 0.27 -0.51 4.01 3.76 3huiA1 GLY -3 HA3 -0.00 0.03 0.34 -0.51 4.01 3.86 3huiA1 SER -2 H -0.03 0.41 -0.30 -0.55 8.46 7.99 3huiA1 SER -2 HA 0.01 0.11 0.89 -0.75 4.49 4.75 3huiA1 SER -2 HB2 -0.20 0.15 -0.00 -0.04 3.95 3.86 3huiA1 SER -2 HB3 -0.24 -0.12 0.03 -0.04 3.93 3.56 3huiA1 HIS -1 H 0.25 0.12 0.13 -0.55 8.41 8.36 3huiA1 HIS -1 HA 0.01 0.02 0.34 -0.75 4.63 4.24 3huiA1 HIS -1 HB2 0.01 0.11 0.01 -0.04 3.26 3.35 3huiA1 HIS -1 HB3 0.01 -0.02 0.15 -0.04 3.20 3.29 3huiA1 HIS -1 HD2 0.01 -0.02 0.11 -0.04 6.97 7.02 3huiA1 HIS -1 HE1 0.01 -0.00 0.00 -0.04 7.75 7.71 3huiA1 MET 0 H 0.07 0.04 -0.21 -0.55 8.47 7.82 3huiA1 MET 0 HA 0.04 0.19 0.22 -0.75 4.52 4.21 3huiA1 MET 0 HB2 0.03 -0.04 -0.10 -0.04 2.15 2.00 3huiA1 MET 0 HB3 0.02 -0.03 -0.22 -0.04 2.03 1.77 3huiA1 MET 0 HG2 0.03 -0.01 -0.36 -0.04 2.63 2.26 3huiA1 MET 0 HG3 0.02 0.02 -0.18 -0.04 2.56 2.37 3huiA1 MET 0 HE3 0.01 -0.00 -0.23 -0.04 2.10 1.84 3huiA1 ALA 1 H 0.01 0.62 0.25 -0.55 8.40 8.74 3huiA1 ALA 1 HA -0.00 0.11 0.87 -0.75 4.34 4.57 3huiA1 ALA 1 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 3huiA1 LYS 2 H -0.03 0.09 0.19 -0.55 8.42 8.11 3huiA1 LYS 2 HA -0.04 0.27 0.79 -0.75 4.32 4.59 3huiA1 LYS 2 HB2 -0.04 -0.08 0.12 -0.04 1.87 1.83 3huiA1 LYS 2 HB3 -0.05 0.06 -0.03 -0.04 1.79 1.74 3huiA1 LYS 2 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.35 3huiA1 LYS 2 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.34 3huiA1 LYS 2 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 3huiA1 LYS 2 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 3huiA1 LYS 2 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 3huiA1 LYS 2 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3huiA1 ILE 3 H -0.08 0.77 0.40 -0.55 8.25 8.80 3huiA1 ILE 3 HA -0.32 0.19 0.91 -0.75 4.18 4.21 3huiA1 ILE 3 HB -0.13 -0.02 0.02 -0.04 1.89 1.72 3huiA1 ILE 3 HG12 -0.09 0.03 -0.39 -0.04 1.49 1.00 3huiA1 ILE 3 HG13 -0.08 -0.05 -0.17 -0.04 1.21 0.87 3huiA1 ILE 3 HG23 -0.70 -0.01 -0.22 -0.04 0.93 -0.04 3huiA1 ILE 3 HD13 -0.21 0.03 -0.11 -0.04 0.88 0.55 3huiA1 ASN 4 H -0.36 1.03 0.26 -0.55 8.53 8.92 3huiA1 ASN 4 HA -0.10 0.15 0.97 -0.75 4.76 5.04 3huiA1 ASN 4 HB2 -0.17 0.06 0.20 -0.04 2.88 2.92 3huiA1 ASN 4 HB3 -0.07 -0.05 -0.06 -0.04 2.79 2.57 3huiA1 ASN 4 HD21 -0.05 -0.08 -0.13 -0.04 7.03 6.73 3huiA1 ASN 4 HD22 -0.14 0.33 -0.21 -0.04 7.74 7.67 3huiA1 PHE 5 H 0.11 0.82 0.36 -0.55 8.34 9.07 3huiA1 PHE 5 HA -0.04 0.25 0.96 -0.75 4.62 5.04 3huiA1 PHE 5 HB2 -0.03 0.08 0.24 -0.04 3.15 3.40 3huiA1 PHE 5 HB3 -0.02 0.01 -0.03 -0.04 3.06 2.97 3huiA1 PHE 5 HD2 -0.04 0.07 -0.12 -0.04 7.28 7.15 3huiA1 PHE 5 HE2 -0.04 -0.02 -0.25 -0.04 7.38 7.02 3huiA1 PHE 5 HZ -0.04 0.13 -0.14 -0.04 7.32 7.22 3huiA1 VAL 6 H 0.07 0.67 0.39 -0.55 8.24 8.83 3huiA1 VAL 6 HA 0.06 0.20 0.83 -0.75 4.13 4.47 3huiA1 VAL 6 HB 0.06 -0.05 0.09 -0.04 2.12 2.18 3huiA1 VAL 6 HG13 0.03 0.05 -0.23 -0.04 0.97 0.78 3huiA1 VAL 6 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 3huiA1 ASP 7 H 0.05 0.52 0.20 -0.55 8.40 8.63 3huiA1 ASP 7 HA 0.07 0.17 0.66 -0.75 4.63 4.78 3huiA1 ASP 7 HB2 0.05 -0.06 0.16 -0.04 2.71 2.82 3huiA1 ASP 7 HB3 0.04 0.15 0.09 -0.04 2.70 2.93 3huiA1 HIS 8 H 0.15 0.20 0.11 -0.55 8.41 8.33 3huiA1 HIS 8 HA 0.05 0.16 0.36 -0.75 4.63 4.44 3huiA1 HIS 8 HB2 0.02 0.17 -0.06 -0.04 3.26 3.36 3huiA1 HIS 8 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 3huiA1 HIS 8 HD2 0.02 0.00 -0.03 -0.04 6.97 6.91 3huiA1 HIS 8 HE1 0.06 -0.00 0.03 -0.04 7.75 7.80 3huiA1 THR 9 H 0.05 -0.01 -0.33 -0.55 8.28 7.45 3huiA1 THR 9 HA -0.07 0.20 0.68 -0.75 4.39 4.45 3huiA1 THR 9 HB -0.00 0.04 0.10 -0.04 4.32 4.42 3huiA1 THR 9 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 3huiA1 GLY 10 H 0.01 0.38 -0.32 -0.55 8.43 7.95 3huiA1 GLY 10 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 3huiA1 GLY 10 HA3 -0.01 0.18 0.73 -0.51 4.01 4.40 3huiA1 GLU 11 H 0.02 -0.04 -0.13 -0.55 8.60 7.90 3huiA1 GLU 11 HA 0.01 0.12 0.62 -0.75 4.29 4.29 3huiA1 GLU 11 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 3huiA1 GLU 11 HB3 0.02 -0.08 0.11 -0.04 1.99 2.00 3huiA1 GLU 11 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 3huiA1 GLU 11 HG3 0.02 0.13 -0.21 -0.04 2.34 2.24 3huiA1 THR 12 H 0.02 0.14 0.22 -0.55 8.28 8.12 3huiA1 THR 12 HA 0.05 0.30 0.97 -0.75 4.39 4.96 3huiA1 THR 12 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 3huiA1 THR 12 HG23 0.02 -0.02 -0.29 -0.04 1.22 0.89 3huiA1 ARG 13 H 0.09 0.76 0.37 -0.55 8.46 9.12 3huiA1 ARG 13 HA 0.04 0.11 0.91 -0.75 4.34 4.64 3huiA1 ARG 13 HB2 0.10 0.01 0.20 -0.04 1.90 2.16 3huiA1 ARG 13 HB3 0.05 0.06 0.05 -0.04 1.80 1.91 3huiA1 ARG 13 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 3huiA1 ARG 13 HG3 0.04 -0.04 -0.32 -0.04 1.67 1.31 3huiA1 ARG 13 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.21 3huiA1 ARG 13 HD3 -0.01 0.06 0.02 -0.04 3.22 3.26 3huiA1 THR 14 H 0.04 0.17 0.17 -0.55 8.28 8.11 3huiA1 THR 14 HA 0.04 0.30 1.16 -0.75 4.39 5.15 3huiA1 THR 14 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 3huiA1 THR 14 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 3huiA1 VAL 15 H 0.05 0.61 0.41 -0.55 8.24 8.76 3huiA1 VAL 15 HA 0.04 0.14 0.82 -0.75 4.13 4.38 3huiA1 VAL 15 HB 0.06 0.03 0.08 -0.04 2.12 2.26 3huiA1 VAL 15 HG13 0.08 0.01 -0.25 -0.04 0.97 0.77 3huiA1 VAL 15 HG23 0.22 0.04 -0.17 -0.04 0.95 1.01 3huiA1 GLU 16 H 0.02 0.23 0.18 -0.55 8.60 8.49 3huiA1 GLU 16 HA 0.00 0.38 0.97 -0.75 4.29 4.89 3huiA1 GLU 16 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 3huiA1 GLU 16 HB3 0.01 -0.03 -0.13 -0.04 1.99 1.81 3huiA1 GLU 16 HG2 0.00 0.02 -0.26 -0.04 2.34 2.06 3huiA1 GLU 16 HG3 0.01 -0.02 -0.16 -0.04 2.34 2.12 3huiA1 VAL 17 H 0.00 0.58 0.27 -0.55 8.24 8.55 3huiA1 VAL 17 HA 0.02 0.13 0.79 -0.75 4.13 4.31 3huiA1 VAL 17 HB 0.04 -0.00 -0.20 -0.04 2.12 1.91 3huiA1 VAL 17 HG13 0.00 0.05 -0.23 -0.04 0.97 0.75 3huiA1 VAL 17 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 3huiA1 GLU 18 H 0.01 0.07 0.05 -0.55 8.60 8.18 3huiA1 GLU 18 HA 0.02 0.17 0.26 -0.75 4.29 3.99 3huiA1 GLU 18 HB2 0.00 -0.10 -0.04 -0.04 2.09 1.91 3huiA1 GLU 18 HB3 -0.01 0.27 -0.03 -0.04 1.99 2.18 3huiA1 GLU 18 HG2 -0.02 0.16 -0.07 -0.04 2.34 2.38 3huiA1 GLU 18 HG3 -0.00 0.00 -0.06 -0.04 2.34 2.24 3huiA1 GLU 19 H 0.06 0.45 0.22 -0.55 8.60 8.78 3huiA1 GLU 19 HA 0.03 -0.02 0.30 -0.75 4.29 3.85 3huiA1 GLU 19 HB2 0.11 -0.00 0.13 -0.04 2.09 2.28 3huiA1 GLU 19 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 3huiA1 GLU 19 HG2 0.04 -0.11 -0.35 -0.04 2.34 1.88 3huiA1 GLU 19 HG3 0.07 0.49 0.05 -0.04 2.34 2.92 3huiA1 GLY 20 H 0.02 0.67 0.28 -0.55 8.43 8.86 3huiA1 GLY 20 HA2 0.02 -0.06 0.38 -0.51 4.01 3.84 3huiA1 GLY 20 HA3 0.01 0.21 0.80 -0.51 4.01 4.53 3huiA1 ALA 21 H 0.01 0.42 -0.32 -0.55 8.40 7.96 3huiA1 ALA 21 HA 0.01 0.07 0.56 -0.75 4.34 4.23 3huiA1 ALA 21 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 3huiA1 THR 22 H 0.02 0.04 0.17 -0.55 8.28 7.95 3huiA1 THR 22 HA 0.02 0.35 0.92 -0.75 4.39 4.92 3huiA1 THR 22 HB 0.02 0.08 0.18 -0.04 4.32 4.57 3huiA1 THR 22 HG23 0.01 0.06 -0.05 -0.04 1.22 1.21 3huiA1 VAL 23 H 0.02 0.64 0.30 -0.55 8.24 8.66 3huiA1 VAL 23 HA 0.06 0.10 0.37 -0.75 4.13 3.91 3huiA1 VAL 23 HB 0.04 0.03 0.14 -0.04 2.12 2.29 3huiA1 VAL 23 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 3huiA1 VAL 23 HG23 -0.05 0.06 -0.05 -0.04 0.95 0.87 3huiA1 MET 24 H 0.05 0.31 -0.31 -0.55 8.47 7.97 3huiA1 MET 24 HA 0.05 0.14 0.30 -0.75 4.52 4.26 3huiA1 MET 24 HB2 0.03 -0.12 -0.25 -0.04 2.15 1.77 3huiA1 MET 24 HB3 0.02 0.02 -0.10 -0.04 2.03 1.94 3huiA1 MET 24 HG2 0.00 0.09 -0.09 -0.04 2.63 2.59 3huiA1 MET 24 HG3 0.01 -0.13 -0.07 -0.04 2.56 2.33 3huiA1 MET 24 HE3 0.00 -0.01 -0.21 -0.04 2.10 1.84 3huiA1 GLU 25 H 0.03 0.12 -0.37 -0.55 8.60 7.84 3huiA1 GLU 25 HA 0.00 0.03 0.40 -0.75 4.29 3.97 3huiA1 GLU 25 HB2 0.02 0.10 0.10 -0.04 2.09 2.27 3huiA1 GLU 25 HB3 0.01 0.06 0.01 -0.04 1.99 2.02 3huiA1 GLU 25 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 3huiA1 GLU 25 HG3 0.01 -0.10 0.01 -0.04 2.34 2.22 3huiA1 ALA 26 H 0.07 0.33 -0.40 -0.55 8.40 7.86 3huiA1 ALA 26 HA 0.06 0.04 0.31 -0.75 4.34 3.99 3huiA1 ALA 26 HB3 0.19 0.06 -0.05 -0.04 1.41 1.56 3huiA1 ALA 27 H 0.02 0.25 -0.48 -0.55 8.40 7.64 3huiA1 ALA 27 HA -0.49 0.12 0.51 -0.75 4.34 3.73 3huiA1 ALA 27 HB3 -0.47 0.03 -0.02 -0.04 1.41 0.90 3huiA1 ILE 28 H -0.07 0.61 0.03 -0.55 8.25 8.27 3huiA1 ILE 28 HA -0.08 0.09 0.38 -0.75 4.18 3.82 3huiA1 ILE 28 HB -0.03 -0.00 0.08 -0.04 1.89 1.90 3huiA1 ILE 28 HG12 -0.04 0.15 -0.06 -0.04 1.49 1.50 3huiA1 ILE 28 HG13 -0.02 -0.11 -0.14 -0.04 1.21 0.90 3huiA1 ILE 28 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 3huiA1 ILE 28 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.59 3huiA1 ARG 29 H -0.03 0.57 -0.15 -0.55 8.46 8.29 3huiA1 ARG 29 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3huiA1 ARG 29 HB2 -0.01 0.13 0.04 -0.04 1.90 2.03 3huiA1 ARG 29 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.77 3huiA1 ARG 29 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 3huiA1 ARG 29 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.72 3huiA1 ARG 29 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 3huiA1 ARG 29 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 3huiA1 ASN 30 H -0.06 0.19 -0.76 -0.55 8.53 7.35 3huiA1 ASN 30 HA -0.03 0.16 0.83 -0.75 4.76 4.97 3huiA1 ASN 30 HB2 -0.05 0.18 0.09 -0.04 2.88 3.05 3huiA1 ASN 30 HB3 -0.03 -0.06 0.13 -0.04 2.79 2.80 3huiA1 ASN 30 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 3huiA1 ASN 30 HD22 0.02 0.73 0.10 -0.04 7.74 8.55 3huiA1 ALA 31 H -0.06 0.33 -0.32 -0.55 8.40 7.80 3huiA1 ALA 31 HA -0.07 0.01 0.30 -0.75 4.34 3.83 3huiA1 ALA 31 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.31 3huiA1 ILE 32 H -0.18 0.55 -0.17 -0.55 8.25 7.90 3huiA1 ILE 32 HA -0.14 0.11 0.47 -0.75 4.18 3.86 3huiA1 ILE 32 HB -0.54 -0.15 0.03 -0.04 1.89 1.19 3huiA1 ILE 32 HG12 -0.26 0.06 -0.04 -0.04 1.49 1.20 3huiA1 ILE 32 HG13 -0.82 -0.06 -0.06 -0.04 1.21 0.23 3huiA1 ILE 32 HG23 -0.49 0.02 -0.14 -0.04 0.93 0.28 3huiA1 ILE 32 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 3huiA1 PRO 33 HA -0.06 0.05 0.51 -0.51 4.44 4.42 3huiA1 PRO 33 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 3huiA1 PRO 33 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 3huiA1 PRO 33 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 3huiA1 PRO 33 HG3 -0.04 0.11 0.10 -0.04 2.03 2.17 3huiA1 PRO 33 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 3huiA1 PRO 33 HD3 -0.07 0.26 0.32 -0.04 3.65 4.12 3huiA1 GLY 34 H -0.05 0.12 0.12 -0.55 8.43 8.08 3huiA1 GLY 34 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 3huiA1 GLY 34 HA3 -0.03 0.11 0.50 -0.51 4.01 4.08 3huiA1 VAL 35 H -0.09 0.28 -0.34 -0.55 8.24 7.55 3huiA1 VAL 35 HA -0.04 0.23 0.97 -0.75 4.13 4.53 3huiA1 VAL 35 HB -0.17 0.08 -0.11 -0.04 2.12 1.87 3huiA1 VAL 35 HG13 -0.05 -0.04 -0.14 -0.04 0.97 0.70 3huiA1 VAL 35 HG23 -0.08 0.03 -0.28 -0.04 0.95 0.57 3huiA1 GLU 36 H -0.02 0.71 0.36 -0.55 8.60 9.11 3huiA1 GLU 36 HA -0.03 0.23 0.78 -0.75 4.29 4.51 3huiA1 GLU 36 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 3huiA1 GLU 36 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.92 3huiA1 GLU 36 HG2 -0.03 0.13 -0.18 -0.04 2.34 2.22 3huiA1 GLU 36 HG3 -0.02 0.00 -0.37 -0.04 2.34 1.91 3huiA1 ALA 37 H -0.01 0.26 -0.06 -0.55 8.40 8.04 3huiA1 ALA 37 HA -0.00 0.01 0.55 -0.75 4.34 4.15 3huiA1 ALA 37 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 3huiA1 GLU 38 H -0.00 0.13 -0.06 -0.55 8.60 8.12 3huiA1 GLU 38 HA -0.01 0.16 0.36 -0.75 4.29 4.04 3huiA1 GLU 38 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 3huiA1 GLU 38 HB3 -0.01 -0.17 0.09 -0.04 1.99 1.86 3huiA1 GLU 38 HG2 -0.02 0.05 -0.25 -0.04 2.34 2.08 3huiA1 GLU 38 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 3huiA1 CYS 39 H -0.00 -0.10 -0.25 -0.55 8.50 7.59 3huiA1 CYS 39 HA -0.01 0.34 0.67 -0.75 4.58 4.83 3huiA1 CYS 39 HB2 -0.01 0.18 0.04 -0.04 2.97 3.14 3huiA1 CYS 39 HB3 -0.01 0.09 -0.14 -0.04 2.97 2.86 3huiA1 GLY 40 H -0.01 0.41 -0.46 -0.55 8.43 7.83 3huiA1 GLY 40 HA2 -0.00 0.07 0.27 -0.51 4.01 3.83 3huiA1 GLY 40 HA3 -0.00 0.16 0.32 -0.51 4.01 3.98 3huiA1 GLY 41 H 0.00 -0.14 -0.23 -0.55 8.43 7.52 3huiA1 GLY 41 HA2 0.01 -0.13 0.24 -0.51 4.01 3.63 3huiA1 GLY 41 HA3 0.01 0.24 0.49 -0.51 4.01 4.23 3huiA1 ALA 42 H 0.00 0.02 -0.30 -0.55 8.40 7.58 3huiA1 ALA 42 HA 0.00 0.28 0.67 -0.75 4.34 4.54 3huiA1 ALA 42 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 3huiA1 CYS 43 H 0.01 -0.05 -0.42 -0.55 8.50 7.49 3huiA1 CYS 43 HA 0.02 -0.07 0.22 -0.75 4.58 3.99 3huiA1 CYS 43 HB2 0.01 0.02 -0.22 -0.04 2.97 2.74 3huiA1 CYS 43 HB3 0.01 0.21 0.02 -0.04 2.97 3.17 3huiA1 ALA 44 H 0.00 -0.19 -0.26 -0.55 8.40 7.42 3huiA1 ALA 44 HA 0.00 0.32 0.87 -0.75 4.34 4.78 3huiA1 ALA 44 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 3huiA1 CYS 45 H 0.01 0.01 -0.02 -0.55 8.50 7.95 3huiA1 CYS 45 HA -0.03 0.33 0.59 -0.75 4.58 4.72 3huiA1 CYS 45 HB2 -0.01 0.07 0.18 -0.04 2.97 3.17 3huiA1 CYS 45 HB3 -0.02 0.14 -0.18 -0.04 2.97 2.87 3huiA1 ALA 46 H 0.03 0.17 0.14 -0.55 8.40 8.19 3huiA1 ALA 46 HA 0.04 0.12 0.70 -0.75 4.34 4.44 3huiA1 ALA 46 HB3 0.05 0.14 -0.10 -0.04 1.41 1.46 3huiA1 THR 47 H 0.03 -0.05 0.07 -0.55 8.28 7.79 3huiA1 THR 47 HA 0.06 0.32 0.54 -0.75 4.39 4.55 3huiA1 THR 47 HB 0.02 0.04 0.09 -0.04 4.32 4.42 3huiA1 THR 47 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 3huiA1 CYS 48 H 0.05 -0.02 -0.51 -0.55 8.50 7.47 3huiA1 CYS 48 HA 0.02 0.29 0.95 -0.75 4.58 5.08 3huiA1 CYS 48 HB2 0.03 -0.01 0.16 -0.04 2.97 3.11 3huiA1 CYS 48 HB3 0.02 0.03 0.08 -0.04 2.97 3.06 3huiA1 HIS 49 H 0.13 0.24 -0.16 -0.55 8.41 8.07 3huiA1 HIS 49 HA -0.03 0.06 0.60 -0.75 4.63 4.51 3huiA1 HIS 49 HB2 -0.01 0.05 0.21 -0.04 3.26 3.48 3huiA1 HIS 49 HB3 -0.04 0.02 0.21 -0.04 3.20 3.35 3huiA1 HIS 49 HD2 -0.07 0.01 0.18 -0.04 6.97 7.05 3huiA1 HIS 49 HE1 0.10 0.28 -0.27 -0.04 7.75 7.82 3huiA1 VAL 50 H 0.11 0.53 0.47 -0.55 8.24 8.79 3huiA1 VAL 50 HA -0.42 0.24 0.80 -0.75 4.13 4.00 3huiA1 VAL 50 HB -0.03 -0.01 -0.08 -0.04 2.12 1.96 3huiA1 VAL 50 HG13 0.04 0.03 -0.31 -0.04 0.97 0.69 3huiA1 VAL 50 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 3huiA1 TYR 51 H -0.14 0.79 0.33 -0.55 8.29 8.71 3huiA1 TYR 51 HA 0.05 0.18 0.81 -0.75 4.56 4.84 3huiA1 TYR 51 HB2 0.01 -0.07 0.14 -0.04 3.06 3.10 3huiA1 TYR 51 HB3 0.03 -0.01 -0.08 -0.04 2.98 2.88 3huiA1 TYR 51 HD2 0.05 -0.02 -0.15 -0.04 7.15 6.99 3huiA1 TYR 51 HE2 0.12 -0.00 0.02 -0.04 6.85 6.95 3huiA1 VAL 52 H 0.16 0.78 0.23 -0.55 8.24 8.85 3huiA1 VAL 52 HA 0.06 0.06 0.65 -0.75 4.13 4.15 3huiA1 VAL 52 HB 0.11 0.02 0.11 -0.04 2.12 2.32 3huiA1 VAL 52 HG13 0.14 0.03 -0.25 -0.04 0.97 0.84 3huiA1 VAL 52 HG23 0.07 0.03 -0.07 -0.04 0.95 0.93 3huiA1 ASP 53 H 0.09 0.59 0.35 -0.55 8.40 8.88 3huiA1 ASP 53 HA 0.11 0.02 0.38 -0.75 4.63 4.38 3huiA1 ASP 53 HB2 0.12 0.08 0.06 -0.04 2.71 2.93 3huiA1 ASP 53 HB3 0.34 -0.01 0.20 -0.04 2.70 3.19 3huiA1 GLU 54 H 0.08 0.15 0.18 -0.55 8.60 8.46 3huiA1 GLU 54 HA 0.05 0.10 0.39 -0.75 4.29 4.08 3huiA1 GLU 54 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 3huiA1 GLU 54 HB3 0.03 -0.05 0.13 -0.04 1.99 2.06 3huiA1 GLU 54 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 3huiA1 GLU 54 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.10 3huiA1 ALA 55 H 0.05 0.08 -0.19 -0.55 8.40 7.80 3huiA1 ALA 55 HA -0.13 0.07 0.39 -0.75 4.34 3.91 3huiA1 ALA 55 HB3 -0.21 0.01 0.05 -0.04 1.41 1.22 3huiA1 TRP 56 H 0.24 0.58 -0.38 -0.55 7.97 7.86 3huiA1 TRP 56 HA -0.00 0.18 0.93 -0.75 4.62 4.98 3huiA1 TRP 56 HB2 -0.01 0.10 0.06 -0.04 3.23 3.35 3huiA1 TRP 56 HB3 -0.01 -0.02 0.12 -0.04 3.23 3.28 3huiA1 TRP 56 HD1 -0.01 -0.04 -0.01 -0.04 7.22 7.12 3huiA1 TRP 56 HE1 -0.02 0.05 -0.07 -0.04 10.20 10.12 3huiA1 TRP 56 HE3 -0.01 -0.05 0.02 -0.04 7.59 7.51 3huiA1 TRP 56 HZ2 -0.02 0.04 -0.22 -0.04 7.44 7.20 3huiA1 TRP 56 HZ3 -0.01 0.37 0.08 -0.04 7.13 7.53 3huiA1 TRP 56 HH2 -0.01 0.22 -0.21 -0.04 7.19 7.14 3huiA1 ARG 57 H 0.10 0.43 -0.14 -0.55 8.46 8.30 3huiA1 ARG 57 HA 0.11 0.09 0.34 -0.75 4.34 4.13 3huiA1 ARG 57 HB2 0.04 0.04 0.10 -0.04 1.90 2.04 3huiA1 ARG 57 HB3 0.05 -0.00 -0.05 -0.04 1.80 1.76 3huiA1 ARG 57 HG2 0.09 0.05 -0.09 -0.04 1.67 1.68 3huiA1 ARG 57 HG3 0.09 0.08 -0.17 -0.04 1.67 1.63 3huiA1 ARG 57 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 3huiA1 ARG 57 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 3huiA1 GLU 58 H 0.02 0.16 -0.17 -0.55 8.60 8.06 3huiA1 GLU 58 HA 0.02 0.07 0.40 -0.75 4.29 4.03 3huiA1 GLU 58 HB2 -0.02 0.01 0.06 -0.04 2.09 2.09 3huiA1 GLU 58 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 3huiA1 GLU 58 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 3huiA1 GLU 58 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 3huiA1 LYS 59 H 0.05 0.09 -0.23 -0.55 8.42 7.77 3huiA1 LYS 59 HA 0.05 0.06 0.42 -0.75 4.32 4.10 3huiA1 LYS 59 HB2 0.21 0.04 0.08 -0.04 1.87 2.16 3huiA1 LYS 59 HB3 0.15 -0.01 -0.05 -0.04 1.79 1.84 3huiA1 LYS 59 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 3huiA1 LYS 59 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 3huiA1 LYS 59 HD2 0.12 -0.02 0.00 -0.04 1.69 1.75 3huiA1 LYS 59 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.60 3huiA1 LYS 59 HE2 -0.30 -0.04 0.05 -0.04 2.99 2.66 3huiA1 LYS 59 HE3 0.22 0.01 0.05 -0.04 2.99 3.22 3huiA1 VAL 60 H 0.13 0.40 -0.17 -0.55 8.24 8.06 3huiA1 VAL 60 HA 0.08 0.01 0.52 -0.75 4.13 3.99 3huiA1 VAL 60 HB 0.11 0.05 0.09 -0.04 2.12 2.33 3huiA1 VAL 60 HG13 0.05 0.03 -0.16 -0.04 0.97 0.86 3huiA1 VAL 60 HG23 0.11 -0.04 -0.02 -0.04 0.95 0.96 3huiA1 GLY 61 H 0.06 0.57 -0.04 -0.55 8.43 8.48 3huiA1 GLY 61 HA2 0.04 -0.04 0.35 -0.51 4.01 3.84 3huiA1 GLY 61 HA3 0.04 0.11 0.56 -0.51 4.01 4.21 3huiA1 GLY 62 H 0.03 0.01 0.13 -0.55 8.43 8.05 3huiA1 GLY 62 HA2 0.04 0.18 0.55 -0.51 4.01 4.27 3huiA1 GLY 62 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 3huiA1 PRO 63 HA 0.03 0.06 0.58 -0.51 4.44 4.60 3huiA1 PRO 63 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.18 3huiA1 PRO 63 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 3huiA1 PRO 63 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 3huiA1 PRO 63 HG3 0.02 0.07 0.04 -0.04 2.03 2.11 3huiA1 PRO 63 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 3huiA1 PRO 63 HD3 0.04 0.34 0.22 -0.04 3.65 4.21 3huiA1 SER 64 H 0.02 0.03 0.20 -0.55 8.46 8.16 3huiA1 SER 64 HA 0.01 0.24 0.59 -0.75 4.49 4.58 3huiA1 SER 64 HB2 0.01 0.06 0.19 -0.04 3.95 4.17 3huiA1 SER 64 HB3 0.02 0.14 0.16 -0.04 3.93 4.21 3huiA1 PRO 65 HA 0.00 0.13 0.47 -0.51 4.44 4.53 3huiA1 PRO 65 HB2 0.01 0.01 0.10 -0.04 2.28 2.35 3huiA1 PRO 65 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 3huiA1 PRO 65 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 3huiA1 PRO 65 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 3huiA1 PRO 65 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 3huiA1 PRO 65 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 3huiA1 MET 66 H 0.01 0.15 -0.11 -0.55 8.47 7.98 3huiA1 MET 66 HA 0.01 0.13 0.50 -0.75 4.52 4.41 3huiA1 MET 66 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 3huiA1 MET 66 HB3 0.01 0.01 0.09 -0.04 2.03 2.10 3huiA1 MET 66 HG2 0.01 -0.13 0.01 -0.04 2.63 2.48 3huiA1 MET 66 HG3 0.01 0.04 -0.26 -0.04 2.56 2.31 3huiA1 MET 66 HE3 0.01 0.02 -0.02 -0.04 2.10 2.07 3huiA1 GLU 67 H 0.01 0.07 -0.39 -0.55 8.60 7.75 3huiA1 GLU 67 HA 0.02 0.08 0.49 -0.75 4.29 4.12 3huiA1 GLU 67 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 3huiA1 GLU 67 HB3 0.01 0.17 0.15 -0.04 1.99 2.28 3huiA1 GLU 67 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 3huiA1 GLU 67 HG3 0.02 -0.04 0.10 -0.04 2.34 2.37 3huiA1 GLU 68 H 0.00 0.50 -0.18 -0.55 8.60 8.38 3huiA1 GLU 68 HA -0.02 0.03 0.33 -0.75 4.29 3.87 3huiA1 GLU 68 HB2 -0.01 0.15 0.14 -0.04 2.09 2.33 3huiA1 GLU 68 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 3huiA1 GLU 68 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 3huiA1 GLU 68 HG3 0.00 0.29 -0.16 -0.04 2.34 2.43 3huiA1 ASP 69 H 0.00 0.37 -0.20 -0.55 8.40 8.03 3huiA1 ASP 69 HA -0.02 0.04 0.35 -0.75 4.63 4.24 3huiA1 ASP 69 HB2 0.03 0.12 0.08 -0.04 2.71 2.89 3huiA1 ASP 69 HB3 0.05 -0.01 0.01 -0.04 2.70 2.70 3huiA1 MET 70 H 0.04 0.29 -0.44 -0.55 8.47 7.81 3huiA1 MET 70 HA 0.23 0.10 0.51 -0.75 4.52 4.60 3huiA1 MET 70 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 3huiA1 MET 70 HB3 0.06 0.06 -0.15 -0.04 2.03 1.97 3huiA1 MET 70 HG2 0.05 0.13 0.01 -0.04 2.63 2.77 3huiA1 MET 70 HG3 0.03 -0.05 -0.31 -0.04 2.56 2.19 3huiA1 MET 70 HE3 0.04 0.02 -0.28 -0.04 2.10 1.84 3huiA1 LEU 71 H -0.01 0.52 -0.08 -0.55 8.37 8.26 3huiA1 LEU 71 HA -0.08 -0.05 0.40 -0.75 4.35 3.87 3huiA1 LEU 71 HB2 -0.05 0.12 0.15 -0.04 1.64 1.83 3huiA1 LEU 71 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.43 3huiA1 LEU 71 HG -0.04 -0.04 -0.05 -0.04 1.64 1.47 3huiA1 LEU 71 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3huiA1 LEU 71 HD23 -0.23 -0.03 -0.08 -0.04 0.89 0.51 3huiA1 ASP 72 H -0.11 0.33 -0.60 -0.55 8.40 7.47 3huiA1 ASP 72 HA -0.21 0.02 0.37 -0.75 4.63 4.05 3huiA1 ASP 72 HB2 -0.46 0.21 0.03 -0.04 2.71 2.45 3huiA1 ASP 72 HB3 -0.49 -0.06 0.05 -0.04 2.70 2.16 3huiA1 PHE 73 H -0.03 0.39 -0.60 -0.55 8.34 7.55 3huiA1 PHE 73 HA -0.14 0.17 0.78 -0.75 4.62 4.67 3huiA1 PHE 73 HB2 -0.06 0.09 0.03 -0.04 3.15 3.18 3huiA1 PHE 73 HB3 -0.07 -0.08 0.12 -0.04 3.06 2.99 3huiA1 PHE 73 HD2 -0.05 0.04 0.02 -0.04 7.28 7.25 3huiA1 PHE 73 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.28 3huiA1 PHE 73 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.19 3huiA1 GLY 74 H -0.11 0.49 -0.24 -0.55 8.43 8.02 3huiA1 GLY 74 HA2 0.03 0.10 0.56 -0.51 4.01 4.19 3huiA1 GLY 74 HA3 -0.15 -0.01 0.28 -0.51 4.01 3.62 3huiA1 TYR 75 H 0.29 0.23 0.09 -0.55 8.29 8.35 3huiA1 TYR 75 HA 0.05 0.14 0.82 -0.75 4.56 4.82 3huiA1 TYR 75 HB2 0.07 0.16 0.09 -0.04 3.06 3.33 3huiA1 TYR 75 HB3 0.05 -0.05 -0.05 -0.04 2.98 2.89 3huiA1 TYR 75 HD2 0.04 0.01 -0.21 -0.04 7.15 6.95 3huiA1 TYR 75 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.73 3huiA1 ASP 76 H 0.13 0.17 0.08 -0.55 8.40 8.23 3huiA1 ASP 76 HA 0.13 0.04 0.30 -0.75 4.63 4.35 3huiA1 ASP 76 HB2 0.17 -0.06 -0.12 -0.04 2.71 2.66 3huiA1 ASP 76 HB3 0.30 0.18 0.26 -0.04 2.70 3.41 3huiA1 VAL 77 H 0.08 0.12 -0.06 -0.55 8.24 7.83 3huiA1 VAL 77 HA 0.26 0.07 0.54 -0.75 4.13 4.25 3huiA1 VAL 77 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 3huiA1 VAL 77 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 3huiA1 VAL 77 HG23 -0.20 0.08 -0.19 -0.04 0.95 0.60 3huiA1 ARG 78 H 0.33 0.13 0.16 -0.55 8.46 8.52 3huiA1 ARG 78 HA 0.06 0.25 0.84 -0.75 4.34 4.73 3huiA1 ARG 78 HB2 0.05 -0.08 -0.00 -0.04 1.90 1.82 3huiA1 ARG 78 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 3huiA1 ARG 78 HG2 -0.03 0.03 -0.19 -0.04 1.67 1.43 3huiA1 ARG 78 HG3 0.09 0.12 -0.38 -0.04 1.67 1.45 3huiA1 ARG 78 HD2 -0.93 -0.03 -0.05 -0.04 3.22 2.17 3huiA1 ARG 78 HD3 -0.28 -0.03 -0.04 -0.04 3.22 2.83 3huiA1 PRO 79 HA 0.04 0.11 0.43 -0.51 4.44 4.51 3huiA1 PRO 79 HB2 0.03 0.00 0.06 -0.04 2.28 2.32 3huiA1 PRO 79 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3huiA1 PRO 79 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 3huiA1 PRO 79 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 3huiA1 PRO 79 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 3huiA1 PRO 79 HD3 0.02 0.17 0.22 -0.04 3.65 4.01 3huiA1 ASN 80 H 0.07 0.03 -0.31 -0.55 8.53 7.78 3huiA1 ASN 80 HA 0.09 0.25 0.72 -0.75 4.76 5.06 3huiA1 ASN 80 HB2 0.11 0.16 0.20 -0.04 2.88 3.31 3huiA1 ASN 80 HB3 0.07 -0.05 0.02 -0.04 2.79 2.79 3huiA1 ASN 80 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.82 3huiA1 ASN 80 HD22 0.09 0.37 -0.12 -0.04 7.74 8.04 3huiA1 SER 81 H 0.17 0.57 -0.36 -0.55 8.46 8.29 3huiA1 SER 81 HA 0.32 0.20 0.73 -0.75 4.49 5.00 3huiA1 SER 81 HB2 0.16 0.20 0.15 -0.04 3.95 4.41 3huiA1 SER 81 HB3 0.20 -0.03 0.03 -0.04 3.93 4.10 3huiA1 ARG 82 H 0.21 0.57 0.42 -0.55 8.46 9.11 3huiA1 ARG 82 HA 0.07 0.10 0.60 -0.75 4.34 4.36 3huiA1 ARG 82 HB2 0.07 -0.04 -0.13 -0.04 1.90 1.76 3huiA1 ARG 82 HB3 0.06 -0.03 -0.16 -0.04 1.80 1.63 3huiA1 ARG 82 HG2 0.08 0.06 -0.57 -0.04 1.67 1.20 3huiA1 ARG 82 HG3 0.06 0.05 -0.19 -0.04 1.67 1.55 3huiA1 ARG 82 HD2 0.05 0.09 0.10 -0.04 3.22 3.43 3huiA1 ARG 82 HD3 0.05 0.15 -0.18 -0.04 3.22 3.20 3huiA1 LEU 83 H 0.05 0.20 0.08 -0.55 8.37 8.15 3huiA1 LEU 83 HA 0.07 0.11 0.54 -0.75 4.35 4.31 3huiA1 LEU 83 HB2 0.03 0.02 0.17 -0.04 1.64 1.81 3huiA1 LEU 83 HB3 0.03 -0.14 -0.00 -0.04 1.64 1.49 3huiA1 LEU 83 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 3huiA1 LEU 83 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 3huiA1 LEU 83 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3huiA1 SER 84 H 0.06 0.76 0.12 -0.55 8.46 8.85 3huiA1 SER 84 HA 0.04 0.13 0.26 -0.75 4.49 4.17 3huiA1 SER 84 HB2 0.09 -0.13 -0.12 -0.04 3.95 3.75 3huiA1 SER 84 HB3 0.07 0.17 0.01 -0.04 3.93 4.15 3huiA1 CYS 85 H 0.03 0.08 -0.38 -0.55 8.50 7.68 3huiA1 CYS 85 HA 0.03 -0.02 0.51 -0.75 4.58 4.35 3huiA1 CYS 85 HB2 0.02 0.11 0.12 -0.04 2.97 3.17 3huiA1 CYS 85 HB3 0.02 -0.06 0.04 -0.04 2.97 2.93 3huiA1 GLN 86 H 0.03 0.53 -0.39 -0.55 8.47 8.09 3huiA1 GLN 86 HA 0.02 0.18 0.73 -0.75 4.36 4.54 3huiA1 GLN 86 HB2 0.03 0.16 0.10 -0.04 2.15 2.39 3huiA1 GLN 86 HB3 0.02 0.01 0.15 -0.04 2.02 2.17 3huiA1 GLN 86 HG2 0.02 -0.17 -0.09 -0.04 2.40 2.13 3huiA1 GLN 86 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 3huiA1 GLN 86 HE21 0.01 0.13 -0.17 -0.04 6.97 6.90 3huiA1 GLN 86 HE22 0.02 -0.23 -0.32 -0.04 7.69 7.11 3huiA1 ILE 87 H 0.03 0.19 -0.35 -0.55 8.25 7.56 3huiA1 ILE 87 HA 0.02 0.26 0.86 -0.75 4.18 4.57 3huiA1 ILE 87 HB 0.01 -0.11 0.18 -0.04 1.89 1.94 3huiA1 ILE 87 HG12 0.03 0.19 -0.14 -0.04 1.49 1.52 3huiA1 ILE 87 HG13 0.03 -0.07 -0.22 -0.04 1.21 0.91 3huiA1 ILE 87 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.70 3huiA1 ILE 87 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 3huiA1 LYS 88 H 0.02 0.25 0.07 -0.55 8.42 8.20 3huiA1 LYS 88 HA 0.01 0.11 0.60 -0.75 4.32 4.29 3huiA1 LYS 88 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 3huiA1 LYS 88 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 3huiA1 LYS 88 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.20 3huiA1 LYS 88 HG3 0.01 0.12 -0.13 -0.04 1.46 1.42 3huiA1 LYS 88 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 3huiA1 LYS 88 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 3huiA1 LYS 88 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 3huiA1 LYS 88 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 3huiA1 VAL 89 H 0.01 0.85 0.26 -0.55 8.24 8.81 3huiA1 VAL 89 HA -0.01 0.04 0.50 -0.75 4.13 3.90 3huiA1 VAL 89 HB 0.00 0.05 0.08 -0.04 2.12 2.22 3huiA1 VAL 89 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.66 3huiA1 VAL 89 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 3huiA1 SER 90 H 0.01 0.18 0.20 -0.55 8.46 8.30 3huiA1 SER 90 HA 0.03 0.19 0.78 -0.75 4.49 4.74 3huiA1 SER 90 HB2 0.03 -0.07 0.15 -0.04 3.95 4.03 3huiA1 SER 90 HB3 0.03 0.16 -0.11 -0.04 3.93 3.96 3huiA1 ASN 91 H 0.03 0.20 0.15 -0.55 8.53 8.36 3huiA1 ASN 91 HA 0.02 0.14 0.41 -0.75 4.76 4.59 3huiA1 ASN 91 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 3huiA1 ASN 91 HB3 0.02 -0.01 0.12 -0.04 2.79 2.87 3huiA1 ASN 91 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 3huiA1 ASN 91 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 3huiA1 GLU 92 H 0.05 0.07 -0.18 -0.55 8.60 8.00 3huiA1 GLU 92 HA 0.10 0.14 0.46 -0.75 4.29 4.24 3huiA1 GLU 92 HB2 0.08 0.04 0.12 -0.04 2.09 2.29 3huiA1 GLU 92 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 3huiA1 GLU 92 HG2 0.08 -0.09 -0.10 -0.04 2.34 2.18 3huiA1 GLU 92 HG3 0.14 0.05 -0.35 -0.04 2.34 2.14 3huiA1 LEU 93 H 0.07 0.34 -0.59 -0.55 8.37 7.64 3huiA1 LEU 93 HA 0.21 0.21 0.79 -0.75 4.35 4.80 3huiA1 LEU 93 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.62 3huiA1 LEU 93 HB3 -0.15 -0.04 0.14 -0.04 1.64 1.55 3huiA1 LEU 93 HG 0.07 -0.09 -0.13 -0.04 1.64 1.44 3huiA1 LEU 93 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.86 3huiA1 LEU 93 HD23 0.20 0.05 -0.21 -0.04 0.89 0.89 3huiA1 ASP 94 H 0.08 0.34 -0.26 -0.55 8.40 8.01 3huiA1 ASP 94 HA -0.06 -0.03 0.59 -0.75 4.63 4.38 3huiA1 ASP 94 HB2 0.03 0.07 0.22 -0.04 2.71 2.99 3huiA1 ASP 94 HB3 0.08 0.05 0.23 -0.04 2.70 3.02 3huiA1 GLY 95 H -0.19 0.92 0.47 -0.55 8.43 9.09 3huiA1 GLY 95 HA2 -0.09 -0.08 0.25 -0.51 4.01 3.58 3huiA1 GLY 95 HA3 0.07 0.13 0.76 -0.51 4.01 4.46 3huiA1 LEU 96 H -0.70 0.52 0.09 -0.55 8.37 7.73 3huiA1 LEU 96 HA -2.65 -0.03 0.31 -0.75 4.35 1.21 3huiA1 LEU 96 HB2 -0.79 0.07 0.16 -0.04 1.64 1.04 3huiA1 LEU 96 HB3 -0.54 -0.01 0.18 -0.04 1.64 1.23 3huiA1 LEU 96 HG -0.49 -0.04 -0.44 -0.04 1.64 0.63 3huiA1 LEU 96 HD13 -0.47 -0.06 0.02 -0.04 0.93 0.38 3huiA1 LEU 96 HD23 -0.23 -0.01 -0.10 -0.04 0.89 0.51 3huiA1 ILE 97 H -1.01 0.12 0.22 -0.55 8.25 7.03 3huiA1 ILE 97 HA -0.29 0.32 1.13 -0.75 4.18 4.59 3huiA1 ILE 97 HB 0.05 -0.14 0.17 -0.04 1.89 1.92 3huiA1 ILE 97 HG12 -0.07 0.03 -0.03 -0.04 1.49 1.38 3huiA1 ILE 97 HG13 -0.07 0.19 -0.15 -0.04 1.21 1.14 3huiA1 ILE 97 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 3huiA1 ILE 97 HD13 0.15 -0.03 -0.02 -0.04 0.88 0.94 3huiA1 VAL 98 H -0.23 0.79 0.39 -0.55 8.24 8.63 3huiA1 VAL 98 HA -0.02 0.23 0.97 -0.75 4.13 4.55 3huiA1 VAL 98 HB -0.04 -0.01 -0.10 -0.04 2.12 1.93 3huiA1 VAL 98 HG13 -0.16 -0.03 -0.28 -0.04 0.97 0.45 3huiA1 VAL 98 HG23 -0.29 0.01 -0.14 -0.04 0.95 0.49 3huiA1 THR 99 H 0.08 0.57 0.34 -0.55 8.28 8.72 3huiA1 THR 99 HA 0.08 0.29 1.14 -0.75 4.39 5.15 3huiA1 THR 99 HB 0.29 -0.10 0.08 -0.04 4.32 4.54 3huiA1 THR 99 HG23 0.16 0.08 -0.15 -0.04 1.22 1.27 3huiA1 THR 100 H 0.07 0.51 0.26 -0.55 8.28 8.57 3huiA1 THR 100 HA -0.14 0.16 0.76 -0.75 4.39 4.41 3huiA1 THR 100 HB -0.04 0.20 0.10 -0.04 4.32 4.54 3huiA1 THR 100 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 3huiA1 PRO 101 HA 0.09 0.08 0.49 -0.51 4.44 4.59 3huiA1 PRO 101 HB2 -0.04 -0.05 0.17 -0.04 2.28 2.32 3huiA1 PRO 101 HB3 -0.53 0.07 0.11 -0.04 2.02 1.63 3huiA1 PRO 101 HG2 -0.11 -0.07 -0.17 -0.04 2.03 1.64 3huiA1 PRO 101 HG3 -0.24 0.02 0.04 -0.04 2.03 1.81 3huiA1 PRO 101 HD2 -0.19 0.23 0.27 -0.04 3.68 3.95 3huiA1 PRO 101 HD3 -0.60 0.14 0.15 -0.04 3.65 3.30 3huiA1 GLU 102 H -0.17 0.16 0.18 -0.55 8.60 8.23 3huiA1 GLU 102 HA -0.43 0.06 0.51 -0.75 4.29 3.67 3huiA1 GLU 102 HB2 -1.54 0.03 0.13 -0.04 2.09 0.68 3huiA1 GLU 102 HB3 -0.31 0.00 0.11 -0.04 1.99 1.75 3huiA1 GLU 102 HG2 -0.20 -0.02 -0.11 -0.04 2.34 1.97 3huiA1 GLU 102 HG3 -0.28 -0.01 0.09 -0.04 2.34 2.09 3huiA1 ARG 103 H -0.08 0.20 -0.13 -0.55 8.46 7.89 3huiA1 ARG 103 HA -0.11 0.10 0.70 -0.75 4.34 4.28 3huiA1 ARG 103 HB2 -0.23 0.09 -0.22 -0.04 1.90 1.50 3huiA1 ARG 103 HB3 -0.28 0.01 -0.05 -0.04 1.80 1.44 3huiA1 ARG 103 HG2 -0.47 -0.03 -0.30 -0.04 1.67 0.83 3huiA1 ARG 103 HG3 -0.25 -0.08 0.06 -0.04 1.67 1.36 3huiA1 ARG 103 HD2 -0.40 0.04 -0.05 -0.04 3.22 2.77 3huiA1 ARG 103 HD3 -1.35 0.04 -0.10 -0.04 3.22 1.77 3huiA1 GLN 104 H -0.04 0.02 0.14 -0.55 8.47 8.04 3huiA1 GLN 104 HA 0.13 0.25 0.90 -0.75 4.36 4.88 3huiA1 GLN 104 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 3huiA1 GLN 104 HB3 0.04 -0.12 0.08 -0.04 2.02 1.98 3huiA1 GLN 104 HG2 -0.02 0.01 -0.17 -0.04 2.40 2.18 3huiA1 GLN 104 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 3huiA1 GLN 104 HE21 -0.03 0.33 0.09 -0.04 6.97 7.31 3huiA1 GLN 104 HE22 -0.05 0.51 0.25 -0.04 7.69 8.36 3huiA1 ARG 105 H -0.02 -0.06 0.04 -0.55 8.46 7.87 3huiA1 ARG 105 HA 0.28 0.25 0.32 -0.75 4.34 4.43 3huiA1 ARG 105 HB2 0.07 0.05 0.06 -0.04 1.90 2.04 3huiA1 ARG 105 HB3 0.07 0.07 -0.21 -0.04 1.80 1.69 3huiA1 ARG 105 HG2 0.01 -0.08 -0.09 -0.04 1.67 1.48 3huiA1 ARG 105 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 3huiA1 ARG 105 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 3huiA1 ARG 105 HD3 0.01 -0.08 -0.05 -0.04 3.22 3.07