============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 -25.372 167.966 36.116 -99.200 -91.000 HIS 3 0.900 -31.064 170.562 40.080 -99.200 -91.000 TYR 4 0.840 -28.704 167.768 42.529 -99.200 -91.000 TRP 7 1.040 -26.830 172.641 43.975 -99.200 -91.000 TRP6 7 1.020 -28.244 171.573 45.540 -99.200 -91.000 TYR 11 0.840 -20.042 168.547 49.606 -99.200 -91.000 PHE 24 1.000 -22.850 168.566 45.380 -99.200 -91.000 HIS 27 0.900 -25.554 165.084 40.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugL1 ASP 24 HA 0.04 -0.02 0.09 -0.75 4.63 3.98 3hugL1 ASP 24 HB2 0.04 -0.01 0.06 -0.04 2.71 2.76 3hugL1 ASP 24 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 3hugL1 HIS 25 H 0.23 0.25 0.06 -0.55 8.41 8.41 3hugL1 HIS 25 HA 0.06 0.15 0.90 -0.75 4.63 4.98 3hugL1 HIS 25 HB2 0.05 -0.02 0.12 -0.04 3.26 3.37 3hugL1 HIS 25 HB3 0.05 0.08 0.08 -0.04 3.20 3.36 3hugL1 HIS 25 HD2 0.04 0.11 0.10 -0.04 6.97 7.18 3hugL1 HIS 25 HE1 0.20 -0.05 -0.03 -0.04 7.75 7.83 3hugL1 HIS 26 H 0.41 0.23 0.07 -0.55 8.41 8.58 3hugL1 HIS 26 HA -0.11 0.12 0.10 -0.75 4.63 3.98 3hugL1 HIS 26 HB2 0.01 0.01 0.01 -0.04 3.26 3.25 3hugL1 HIS 26 HB3 -0.09 0.09 0.06 -0.04 3.20 3.21 3hugL1 HIS 26 HD2 -0.05 0.02 -0.04 -0.04 6.97 6.85 3hugL1 HIS 26 HE1 -0.46 0.05 0.03 -0.04 7.75 7.33 3hugL1 TYR 27 H -1.01 0.10 -0.23 -0.55 8.29 6.60 3hugL1 TYR 27 HA -1.57 0.04 0.28 -0.75 4.56 2.55 3hugL1 TYR 27 HB2 -0.99 0.03 -0.01 -0.04 3.06 2.04 3hugL1 TYR 27 HB3 -0.77 0.03 0.01 -0.04 2.98 2.21 3hugL1 TYR 27 HD2 -1.60 0.01 -0.01 -0.04 7.15 5.51 3hugL1 TYR 27 HE2 -0.77 0.03 -0.03 -0.04 6.85 6.03 3hugL1 ALA 28 H -0.50 0.52 -0.44 -0.55 8.40 7.43 3hugL1 ALA 28 HA -0.02 -0.00 0.36 -0.75 4.34 3.93 3hugL1 ALA 28 HB3 -0.26 0.02 0.07 -0.04 1.41 1.21 3hugL1 MET 29 H 0.07 0.66 -0.17 -0.55 8.47 8.48 3hugL1 MET 29 HA 0.07 0.12 0.60 -0.75 4.52 4.56 3hugL1 MET 29 HB2 0.26 0.11 0.07 -0.04 2.15 2.55 3hugL1 MET 29 HB3 0.09 -0.04 0.10 -0.04 2.03 2.14 3hugL1 MET 29 HG2 0.06 0.03 0.01 -0.04 2.63 2.69 3hugL1 MET 29 HG3 0.06 -0.01 0.02 -0.04 2.56 2.59 3hugL1 MET 29 HE3 0.03 -0.00 0.05 -0.04 2.10 2.13 3hugL1 TRP 30 H 0.27 0.56 -0.35 -0.55 7.97 7.91 3hugL1 TRP 30 HA -0.20 0.08 0.38 -0.75 4.62 4.13 3hugL1 TRP 30 HB2 -0.68 0.21 0.10 -0.04 3.23 2.82 3hugL1 TRP 30 HB3 -0.82 -0.07 0.05 -0.04 3.23 2.36 3hugL1 TRP 30 HD1 -0.10 -0.08 -0.20 -0.04 7.22 6.80 3hugL1 TRP 30 HE1 -0.05 0.01 -0.17 -0.04 10.20 9.95 3hugL1 TRP 30 HE3 -0.14 0.02 -0.02 -0.04 7.59 7.41 3hugL1 TRP 30 HZ2 0.07 0.01 -0.06 -0.04 7.44 7.42 3hugL1 TRP 30 HZ3 0.14 0.11 0.08 -0.04 7.13 7.43 3hugL1 TRP 30 HH2 0.17 -0.01 -0.01 -0.04 7.19 7.30 3hugL1 ASP 31 H 0.08 0.29 -0.29 -0.55 8.40 7.93 3hugL1 ASP 31 HA 0.15 0.05 0.24 -0.75 4.63 4.32 3hugL1 ASP 31 HB2 0.17 0.02 -0.12 -0.04 2.71 2.74 3hugL1 ASP 31 HB3 0.22 0.03 0.07 -0.04 2.70 2.98 3hugL1 ALA 32 H 0.03 0.20 -0.19 -0.55 8.40 7.90 3hugL1 ALA 32 HA 0.05 0.10 0.32 -0.75 4.34 4.05 3hugL1 ALA 32 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3hugL1 ALA 33 H -0.05 0.17 -0.17 -0.55 8.40 7.80 3hugL1 ALA 33 HA -0.06 0.05 0.31 -0.75 4.34 3.89 3hugL1 ALA 33 HB3 -0.17 0.03 -0.02 -0.04 1.41 1.21 3hugL1 TYR 34 H 0.03 0.50 -0.33 -0.55 8.29 7.95 3hugL1 TYR 34 HA -0.01 -0.05 0.38 -0.75 4.56 4.13 3hugL1 TYR 34 HB2 -0.25 -0.05 0.03 -0.04 3.06 2.75 3hugL1 TYR 34 HB3 0.02 0.19 0.14 -0.04 2.98 3.29 3hugL1 TYR 34 HD2 0.24 -0.02 -0.04 -0.04 7.15 7.29 3hugL1 TYR 34 HE2 0.15 -0.00 -0.05 -0.04 6.85 6.91 3hugL1 VAL 35 H 0.11 0.50 -0.00 -0.55 8.24 8.30 3hugL1 VAL 35 HA -0.21 0.06 0.37 -0.75 4.13 3.59 3hugL1 VAL 35 HB 0.04 0.02 0.11 -0.04 2.12 2.25 3hugL1 VAL 35 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 3hugL1 VAL 35 HG23 0.19 0.03 0.03 -0.04 0.95 1.16 3hugL1 LEU 36 H -0.04 0.52 -0.20 -0.55 8.37 8.10 3hugL1 LEU 36 HA -0.04 0.10 0.66 -0.75 4.35 4.31 3hugL1 LEU 36 HB2 -0.04 -0.06 -0.00 -0.04 1.64 1.49 3hugL1 LEU 36 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 3hugL1 LEU 36 HG -0.02 0.31 0.05 -0.04 1.64 1.95 3hugL1 LEU 36 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 3hugL1 LEU 36 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3hugL1 GLY 37 H -0.11 0.36 -0.36 -0.55 8.43 7.77 3hugL1 GLY 37 HA2 -0.10 0.03 0.30 -0.51 4.01 3.73 3hugL1 GLY 37 HA3 -0.07 0.08 0.32 -0.51 4.01 3.84 3hugL1 ALA 38 H -0.06 0.35 -0.09 -0.55 8.40 8.05 3hugL1 ALA 38 HA -0.05 0.16 0.62 -0.75 4.34 4.32 3hugL1 ALA 38 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.31 3hugL1 LEU 39 H -0.04 0.18 -0.29 -0.55 8.37 7.67 3hugL1 LEU 39 HA -0.11 0.02 0.59 -0.75 4.35 4.09 3hugL1 LEU 39 HB2 0.08 0.06 -0.02 -0.04 1.64 1.72 3hugL1 LEU 39 HB3 0.09 0.06 -0.18 -0.04 1.64 1.56 3hugL1 LEU 39 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 3hugL1 LEU 39 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.36 3hugL1 LEU 39 HD23 0.19 0.00 -0.12 -0.04 0.89 0.92 3hugL1 SER 40 H -0.05 0.08 0.14 -0.55 8.46 8.09 3hugL1 SER 40 HA -0.00 0.19 0.46 -0.75 4.49 4.39 3hugL1 SER 40 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 3hugL1 SER 40 HB3 -0.02 0.15 0.15 -0.04 3.93 4.17 3hugL1 ALA 41 H 0.03 0.20 0.16 -0.55 8.40 8.23 3hugL1 ALA 41 HA 0.06 0.16 0.40 -0.75 4.34 4.20 3hugL1 ALA 41 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 3hugL1 ALA 42 H 0.05 0.10 -0.11 -0.55 8.40 7.90 3hugL1 ALA 42 HA 0.08 0.12 0.44 -0.75 4.34 4.22 3hugL1 ALA 42 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 3hugL1 ASP 43 H 0.09 0.04 -0.26 -0.55 8.40 7.73 3hugL1 ASP 43 HA 0.36 0.05 0.42 -0.75 4.63 4.70 3hugL1 ASP 43 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.71 3hugL1 ASP 43 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 3hugL1 ARG 44 H 0.15 0.58 -0.37 -0.55 8.46 8.26 3hugL1 ARG 44 HA 0.35 -0.01 0.32 -0.75 4.34 4.24 3hugL1 ARG 44 HB2 0.17 0.11 -0.07 -0.04 1.90 2.06 3hugL1 ARG 44 HB3 0.14 0.07 0.10 -0.04 1.80 2.07 3hugL1 ARG 44 HG2 0.19 -0.02 -0.15 -0.04 1.67 1.65 3hugL1 ARG 44 HG3 0.43 -0.05 -0.00 -0.04 1.67 2.00 3hugL1 ARG 44 HD2 0.12 -0.00 -0.03 -0.04 3.22 3.26 3hugL1 ARG 44 HD3 0.10 0.05 -0.03 -0.04 3.22 3.29 3hugL1 ARG 45 H 0.13 0.51 -0.12 -0.55 8.46 8.43 3hugL1 ARG 45 HA 0.07 0.04 0.44 -0.75 4.34 4.14 3hugL1 ARG 45 HB2 0.09 0.14 0.21 -0.04 1.90 2.30 3hugL1 ARG 45 HB3 0.06 -0.02 -0.02 -0.04 1.80 1.77 3hugL1 ARG 45 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 3hugL1 ARG 45 HG3 0.06 -0.02 0.04 -0.04 1.67 1.71 3hugL1 ARG 45 HD2 0.06 0.01 -0.05 -0.04 3.22 3.21 3hugL1 ARG 45 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 3hugL1 GLU 46 H 0.15 0.46 -0.07 -0.55 8.60 8.60 3hugL1 GLU 46 HA 0.02 0.02 0.39 -0.75 4.29 3.96 3hugL1 GLU 46 HB2 0.31 0.13 0.16 -0.04 2.09 2.65 3hugL1 GLU 46 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.91 3hugL1 GLU 46 HG2 0.15 -0.02 0.06 -0.04 2.34 2.48 3hugL1 GLU 46 HG3 0.24 0.14 0.05 -0.04 2.34 2.73 3hugL1 PHE 47 H 0.27 0.60 -0.18 -0.55 8.34 8.48 3hugL1 PHE 47 HA -0.56 -0.06 0.31 -0.75 4.62 3.55 3hugL1 PHE 47 HB2 0.35 0.01 0.09 -0.04 3.15 3.56 3hugL1 PHE 47 HB3 0.03 0.12 0.09 -0.04 3.06 3.26 3hugL1 PHE 47 HD2 -0.69 -0.00 -0.04 -0.04 7.28 6.51 3hugL1 PHE 47 HE2 -0.28 0.06 -0.06 -0.04 7.38 7.06 3hugL1 PHE 47 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.18 3hugL1 GLU 48 H 0.01 0.70 -0.12 -0.55 8.60 8.65 3hugL1 GLU 48 HA -0.34 -0.00 0.41 -0.75 4.29 3.60 3hugL1 GLU 48 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 3hugL1 GLU 48 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.89 3hugL1 GLU 48 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.21 3hugL1 GLU 48 HG3 0.12 0.19 0.08 -0.04 2.34 2.69 3hugL1 ALA 49 H -0.11 0.56 -0.19 -0.55 8.40 8.12 3hugL1 ALA 49 HA -0.12 0.03 0.56 -0.75 4.34 4.06 3hugL1 ALA 49 HB3 -0.07 0.02 0.10 -0.04 1.41 1.41 3hugL1 HIS 50 H -0.30 0.60 0.02 -0.55 8.41 8.18 3hugL1 HIS 50 HA -0.28 0.01 0.40 -0.75 4.63 4.01 3hugL1 HIS 50 HB2 -0.91 -0.04 0.08 -0.04 3.26 2.35 3hugL1 HIS 50 HB3 -0.89 0.08 0.15 -0.04 3.20 2.49 3hugL1 HIS 50 HD2 -0.40 0.06 -0.25 -0.04 6.97 6.34 3hugL1 HIS 50 HE1 0.19 -0.00 -0.02 -0.04 7.75 7.88 3hugL1 LEU 51 H -0.49 0.66 -0.20 -0.55 8.37 7.79 3hugL1 LEU 51 HA -0.37 -0.07 0.37 -0.75 4.35 3.54 3hugL1 LEU 51 HB2 -0.40 0.21 0.14 -0.04 1.64 1.55 3hugL1 LEU 51 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.22 3hugL1 LEU 51 HG -1.38 0.08 -0.03 -0.04 1.64 0.26 3hugL1 LEU 51 HD13 -0.49 -0.01 -0.06 -0.04 0.93 0.32 3hugL1 LEU 51 HD23 -0.32 -0.03 -0.14 -0.04 0.89 0.35 3hugL1 ALA 52 H -0.23 0.39 -0.40 -0.55 8.40 7.61 3hugL1 ALA 52 HA -0.13 0.01 0.33 -0.75 4.34 3.79 3hugL1 ALA 52 HB3 -0.11 0.02 0.13 -0.04 1.41 1.41 3hugL1 GLY 53 H -0.25 0.33 -0.31 -0.55 8.43 7.65 3hugL1 GLY 53 HA2 -0.13 0.17 0.83 -0.51 4.01 4.38 3hugL1 GLY 53 HA3 -0.15 -0.05 0.35 -0.51 4.01 3.65 3hugL1 CYS 54 H -0.26 0.44 -0.21 -0.55 8.50 7.92 3hugL1 CYS 54 HA -0.19 0.21 0.96 -0.75 4.58 4.81 3hugL1 CYS 54 HB2 -0.79 0.11 -0.05 -0.04 2.97 2.19 3hugL1 CYS 54 HB3 -0.56 0.04 0.12 -0.04 2.97 2.52 3hugL1 PRO 55 HA -0.05 0.11 0.39 -0.51 4.44 4.39 3hugL1 PRO 55 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 3hugL1 PRO 55 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 3hugL1 PRO 55 HG2 -0.05 0.06 0.04 -0.04 2.03 2.04 3hugL1 PRO 55 HG3 -0.06 0.10 0.01 -0.04 2.03 2.03 3hugL1 PRO 55 HD2 -0.07 0.06 0.17 -0.04 3.68 3.79 3hugL1 PRO 55 HD3 -0.11 0.33 -0.14 -0.04 3.65 3.70 3hugL1 GLU 56 H -0.00 0.13 -0.19 -0.55 8.60 8.00 3hugL1 GLU 56 HA 0.04 0.15 0.61 -0.75 4.29 4.34 3hugL1 GLU 56 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 3hugL1 GLU 56 HB3 0.15 -0.00 0.04 -0.04 1.99 2.13 3hugL1 GLU 56 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 3hugL1 GLU 56 HG3 0.11 0.02 -0.00 -0.04 2.34 2.43 3hugL1 CYS 57 H 0.12 0.13 -0.08 -0.55 8.50 8.13 3hugL1 CYS 57 HA 0.15 0.05 0.38 -0.75 4.58 4.40 3hugL1 CYS 57 HB2 0.10 0.15 0.07 -0.04 2.97 3.24 3hugL1 CYS 57 HB3 0.10 0.01 -0.03 -0.04 2.97 3.02 3hugL1 ARG 58 H -0.02 0.43 -0.21 -0.55 8.46 8.10 3hugL1 ARG 58 HA -0.03 0.02 0.44 -0.75 4.34 4.02 3hugL1 ARG 58 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 3hugL1 ARG 58 HB3 -0.02 0.02 -0.07 -0.04 1.80 1.69 3hugL1 ARG 58 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.55 3hugL1 ARG 58 HG3 -0.12 0.07 0.03 -0.04 1.67 1.61 3hugL1 ARG 58 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.05 3hugL1 ARG 58 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.06 3hugL1 GLY 59 H 0.02 0.45 -0.21 -0.55 8.43 8.15 3hugL1 GLY 59 HA2 0.03 0.01 0.53 -0.51 4.01 4.07 3hugL1 GLY 59 HA3 0.03 0.07 0.34 -0.51 4.01 3.94 3hugL1 ALA 60 H 0.07 0.44 -0.24 -0.55 8.40 8.13 3hugL1 ALA 60 HA 0.07 0.03 0.52 -0.75 4.34 4.20 3hugL1 ALA 60 HB3 0.11 0.01 0.14 -0.04 1.41 1.63 3hugL1 VAL 61 H 0.12 0.57 0.05 -0.55 8.24 8.44 3hugL1 VAL 61 HA 0.15 -0.00 0.38 -0.75 4.13 3.91 3hugL1 VAL 61 HB 0.28 -0.02 0.07 -0.04 2.12 2.41 3hugL1 VAL 61 HG13 0.29 0.04 0.05 -0.04 0.97 1.31 3hugL1 VAL 61 HG23 0.12 0.04 -0.05 -0.04 0.95 1.02 3hugL1 THR 62 H 0.07 0.49 -0.23 -0.55 8.28 8.06 3hugL1 THR 62 HA 0.05 0.00 0.47 -0.75 4.39 4.16 3hugL1 THR 62 HB 0.04 0.10 0.13 -0.04 4.32 4.55 3hugL1 THR 62 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.15 3hugL1 GLU 63 H 0.05 0.52 -0.16 -0.55 8.60 8.47 3hugL1 GLU 63 HA 0.03 0.01 0.51 -0.75 4.29 4.08 3hugL1 GLU 63 HB2 0.05 0.19 0.21 -0.04 2.09 2.50 3hugL1 GLU 63 HB3 0.04 -0.08 0.03 -0.04 1.99 1.93 3hugL1 GLU 63 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 3hugL1 GLU 63 HG3 0.03 0.10 0.10 -0.04 2.34 2.53 3hugL1 LEU 64 H 0.07 0.35 -0.34 -0.55 8.37 7.91 3hugL1 LEU 64 HA 0.04 0.11 0.69 -0.75 4.35 4.43 3hugL1 LEU 64 HB2 0.08 0.08 0.06 -0.04 1.64 1.82 3hugL1 LEU 64 HB3 0.05 -0.09 0.12 -0.04 1.64 1.67 3hugL1 LEU 64 HG 0.07 0.26 -0.02 -0.04 1.64 1.91 3hugL1 LEU 64 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.77 3hugL1 LEU 64 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 3hugL1 CYS 65 H 0.05 0.43 -0.22 -0.55 8.50 8.21 3hugL1 CYS 65 HA 0.04 0.03 0.10 -0.75 4.58 3.99 3hugL1 CYS 65 HB2 0.04 -0.06 0.15 -0.04 2.97 3.06 3hugL1 CYS 65 HB3 0.06 0.14 0.13 -0.04 2.97 3.26 3hugL1 GLY 66 H 0.02 0.18 -0.55 -0.55 8.43 7.54 3hugL1 GLY 66 HA2 0.01 0.13 0.79 -0.51 4.01 4.44 3hugL1 GLY 66 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 3hugL1 VAL 67 H 0.02 0.67 0.03 -0.55 8.24 8.41 3hugL1 VAL 67 HA 0.01 0.02 0.21 -0.75 4.13 3.61 3hugL1 VAL 67 HB 0.01 0.19 0.23 -0.04 2.12 2.51 3hugL1 VAL 67 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 3hugL1 VAL 67 HG23 0.02 -0.02 0.08 -0.04 0.95 0.98 3hugL1 PRO 68 HA -0.01 0.02 0.40 -0.51 4.44 4.34 3hugL1 PRO 68 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 3hugL1 PRO 68 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3hugL1 PRO 68 HG2 -0.01 0.13 0.03 -0.04 2.03 2.13 3hugL1 PRO 68 HG3 -0.02 0.06 -0.03 -0.04 2.03 2.00 3hugL1 PRO 68 HD2 0.01 0.13 -0.21 -0.04 3.68 3.57 3hugL1 PRO 68 HD3 0.01 0.17 0.16 -0.04 3.65 3.94 3hugL1 ALA 69 H -0.00 0.19 -0.35 -0.55 8.40 7.70 3hugL1 ALA 69 HA -0.00 0.02 0.40 -0.75 4.34 4.00 3hugL1 ALA 69 HB3 0.00 0.07 0.04 -0.04 1.41 1.48 3hugL1 LEU 70 H 0.00 0.41 -0.22 -0.55 8.37 8.01 3hugL1 LEU 70 HA 0.00 0.04 0.59 -0.75 4.35 4.22 3hugL1 LEU 70 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 3hugL1 LEU 70 HB3 0.00 -0.08 0.03 -0.04 1.64 1.56 3hugL1 LEU 70 HG 0.00 0.22 0.07 -0.04 1.64 1.89 3hugL1 LEU 70 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3hugL1 LEU 70 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.81 3hugL1 LEU 71 H -0.00 0.50 0.07 -0.55 8.37 8.40 3hugL1 LEU 71 HA -0.00 0.01 0.42 -0.75 4.35 4.02 3hugL1 LEU 71 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 3hugL1 LEU 71 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 3hugL1 LEU 71 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 3hugL1 LEU 71 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.84 3hugL1 LEU 71 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 3hugL1 SER 72 H -0.01 0.72 -0.14 -0.55 8.46 8.50 3hugL1 SER 72 HA -0.01 0.02 0.42 -0.75 4.49 4.16 3hugL1 SER 72 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.93 3hugL1 SER 72 HB3 -0.01 0.06 0.08 -0.04 3.93 4.03 3hugL1 GLN 73 H -0.00 0.38 -0.79 -0.55 8.47 7.52 3hugL1 GLN 73 HA -0.00 0.08 0.72 -0.75 4.36 4.40 3hugL1 GLN 73 HB2 -0.00 0.23 0.14 -0.04 2.15 2.48 3hugL1 GLN 73 HB3 -0.00 -0.11 0.14 -0.04 2.02 2.00 3hugL1 GLN 73 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.34 3hugL1 GLN 73 HG3 -0.00 0.15 0.02 -0.04 2.39 2.53 3hugL1 GLN 73 HE21 0.00 -0.08 0.02 -0.04 6.97 6.87 3hugL1 GLN 73 HE22 0.00 0.11 0.04 -0.04 7.69 7.80 3hugL1 LEU 74 H -0.00 0.57 -0.17 -0.55 8.37 8.22 3hugL1 LEU 74 HA -0.00 0.10 0.87 -0.75 4.35 4.56 3hugL1 LEU 74 HB2 -0.00 0.09 0.03 -0.04 1.64 1.72 3hugL1 LEU 74 HB3 -0.00 -0.11 0.06 -0.04 1.64 1.54 3hugL1 LEU 74 HG -0.00 0.05 -0.15 -0.04 1.64 1.49 3hugL1 LEU 74 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 3hugL1 LEU 74 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.85 3hugL1 ASP 75 H -0.00 0.05 0.17 -0.55 8.40 8.07 3hugL1 ASP 75 HA -0.01 0.27 0.77 -0.75 4.63 4.91 3hugL1 ASP 75 HB2 -0.00 -0.14 0.13 -0.04 2.71 2.65 3hugL1 ASP 75 HB3 -0.00 -0.08 0.13 -0.04 2.70 2.70 3hugL1 ARG 76 H -0.01 0.23 0.17 -0.55 8.46 8.30 3hugL1 ARG 76 HA -0.01 0.13 0.44 -0.75 4.34 4.15 3hugL1 ARG 76 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 3hugL1 ARG 76 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 3hugL1 ARG 76 HG2 -0.01 -0.05 0.11 -0.04 1.67 1.69 3hugL1 ARG 76 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 3hugL1 ARG 76 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 3hugL1 ARG 76 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3hugL1 ASP 77 H -0.01 0.08 -0.21 -0.55 8.40 7.73 3hugL1 ASP 77 HA -0.01 0.11 0.40 -0.75 4.63 4.38 3hugL1 ASP 77 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.70 3hugL1 ASP 77 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.70 3hugL1 GLU 78 H -0.00 0.07 -0.18 -0.55 8.60 7.94 3hugL1 GLU 78 HA -0.00 0.08 0.48 -0.75 4.29 4.09 3hugL1 GLU 78 HB2 -0.00 0.04 0.20 -0.04 2.09 2.28 3hugL1 GLU 78 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 3hugL1 GLU 78 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 3hugL1 GLU 78 HG3 -0.00 -0.09 0.05 -0.04 2.34 2.25 3hugL1 VAL 79 H -0.01 0.41 -0.24 -0.55 8.24 7.86 3hugL1 VAL 79 HA -0.01 0.04 0.38 -0.75 4.13 3.79 3hugL1 VAL 79 HB -0.01 0.03 0.14 -0.04 2.12 2.24 3hugL1 VAL 79 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 3hugL1 VAL 79 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 3hugL1 ALA 80 H -0.01 0.74 0.03 -0.55 8.40 8.62 3hugL1 ALA 80 HA -0.01 0.00 0.45 -0.75 4.34 4.03 3hugL1 ALA 80 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3hugL1 ALA 81 H -0.00 0.38 -0.43 -0.55 8.40 7.79 3hugL1 ALA 81 HA -0.00 0.01 0.42 -0.75 4.34 4.01 3hugL1 ALA 81 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 3hugL1 ILE 82 H -0.00 0.61 0.03 -0.55 8.25 8.34 3hugL1 ILE 82 HA -0.00 0.03 0.41 -0.75 4.18 3.85 3hugL1 ILE 82 HB -0.00 0.08 0.17 -0.04 1.89 2.09 3hugL1 ILE 82 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.44 3hugL1 ILE 82 HG13 -0.00 -0.00 0.07 -0.04 1.21 1.23 3hugL1 ILE 82 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 3hugL1 ILE 82 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 3hugL1 SER 83 H -0.00 0.56 -0.19 -0.55 8.46 8.28 3hugL1 SER 83 HA -0.00 0.03 0.37 -0.75 4.49 4.12 3hugL1 SER 83 HB2 -0.01 0.05 0.08 -0.04 3.95 4.04 3hugL1 SER 83 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 3hugL1 GLU 84 H -0.00 0.48 -0.24 -0.55 8.60 8.29 3hugL1 GLU 84 HA -0.00 -0.02 0.41 -0.75 4.29 3.91 3hugL1 GLU 84 HB2 -0.00 0.14 0.23 -0.04 2.09 2.42 3hugL1 GLU 84 HB3 -0.00 -0.07 -0.00 -0.04 1.99 1.87 3hugL1 GLU 84 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 3hugL1 GLU 84 HG3 -0.00 0.11 0.07 -0.04 2.34 2.47 3hugL1 SER 85 H -0.00 0.44 -0.34 -0.55 8.46 8.01 3hugL1 SER 85 HA -0.00 0.12 0.59 -0.75 4.49 4.44 3hugL1 SER 85 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 3hugL1 SER 85 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 3hugL1 ALA 86 H -0.00 0.32 -0.59 -0.55 8.40 7.58 3hugL1 ALA 86 HA -0.00 0.15 0.66 -0.75 4.34 4.40 3hugL1 ALA 86 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45