============================================================================= 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 -22.411 163.576 14.690 -99.200 -91.000 HIS 3 0.900 -28.498 168.291 13.205 -99.200 -91.000 TYR 4 0.840 -26.430 169.427 16.737 -99.200 -91.000 TRP 7 1.040 -24.578 172.649 12.749 -99.200 -91.000 TRP6 7 1.020 -26.159 173.566 14.260 -99.200 -91.000 TYR 11 0.840 -18.132 176.685 18.969 -99.200 -91.000 PHE 24 1.000 -20.879 172.612 17.339 -99.200 -91.000 HIS 27 0.900 -23.551 166.985 18.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugP1 ASP 24 HA 0.03 0.03 0.17 -0.75 4.63 4.10 3hugP1 ASP 24 HB2 0.01 -0.11 0.10 -0.04 2.71 2.67 3hugP1 ASP 24 HB3 -0.00 -0.05 -0.07 -0.04 2.70 2.53 3hugP1 HIS 25 H 0.11 0.15 0.09 -0.55 8.41 8.21 3hugP1 HIS 25 HA -0.06 -0.05 0.36 -0.75 4.63 4.13 3hugP1 HIS 25 HB2 0.01 0.06 -0.02 -0.04 3.26 3.28 3hugP1 HIS 25 HB3 0.00 0.15 0.29 -0.04 3.20 3.60 3hugP1 HIS 25 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.95 3hugP1 HIS 25 HE1 0.10 -0.06 -0.02 -0.04 7.75 7.73 3hugP1 HIS 26 H 0.16 0.12 -0.04 -0.55 8.41 8.10 3hugP1 HIS 26 HA -0.13 0.21 0.34 -0.75 4.63 4.29 3hugP1 HIS 26 HB2 -0.06 0.03 0.02 -0.04 3.26 3.21 3hugP1 HIS 26 HB3 -0.13 0.06 0.02 -0.04 3.20 3.11 3hugP1 HIS 26 HD2 -0.04 0.02 -0.09 -0.04 6.97 6.82 3hugP1 HIS 26 HE1 -0.64 0.05 0.01 -0.04 7.75 7.13 3hugP1 TYR 27 H -1.30 0.10 -0.15 -0.55 8.29 6.38 3hugP1 TYR 27 HA -1.73 0.07 0.31 -0.75 4.56 2.46 3hugP1 TYR 27 HB2 -1.09 0.02 -0.02 -0.04 3.06 1.93 3hugP1 TYR 27 HB3 -0.45 0.03 0.01 -0.04 2.98 2.53 3hugP1 TYR 27 HD2 -1.95 0.00 -0.00 -0.04 7.15 5.16 3hugP1 TYR 27 HE2 -0.71 0.03 -0.04 -0.04 6.85 6.09 3hugP1 ALA 28 H -0.51 0.33 -0.61 -0.55 8.40 7.07 3hugP1 ALA 28 HA -0.08 -0.01 0.34 -0.75 4.34 3.84 3hugP1 ALA 28 HB3 -0.19 0.04 0.08 -0.04 1.41 1.29 3hugP1 MET 29 H 0.02 0.63 -0.26 -0.55 8.47 8.31 3hugP1 MET 29 HA 0.08 0.13 0.74 -0.75 4.52 4.71 3hugP1 MET 29 HB2 0.29 0.07 0.05 -0.04 2.15 2.52 3hugP1 MET 29 HB3 0.11 -0.05 0.15 -0.04 2.03 2.20 3hugP1 MET 29 HG2 0.06 0.05 0.04 -0.04 2.63 2.74 3hugP1 MET 29 HG3 0.08 -0.02 0.03 -0.04 2.56 2.62 3hugP1 MET 29 HE3 0.04 -0.01 0.03 -0.04 2.10 2.11 3hugP1 TRP 30 H 0.21 0.73 -0.29 -0.55 7.97 8.08 3hugP1 TRP 30 HA -0.20 0.12 0.60 -0.75 4.62 4.39 3hugP1 TRP 30 HB2 -0.67 0.20 0.12 -0.04 3.23 2.83 3hugP1 TRP 30 HB3 -0.79 -0.08 0.06 -0.04 3.23 2.38 3hugP1 TRP 30 HD1 -0.10 -0.12 -0.38 -0.04 7.22 6.58 3hugP1 TRP 30 HE1 -0.00 0.02 -0.17 -0.04 10.20 10.01 3hugP1 TRP 30 HE3 -0.04 0.01 -0.02 -0.04 7.59 7.49 3hugP1 TRP 30 HZ2 0.15 0.02 -0.07 -0.04 7.44 7.50 3hugP1 TRP 30 HZ3 0.18 0.10 0.06 -0.04 7.13 7.43 3hugP1 TRP 30 HH2 0.21 0.00 -0.02 -0.04 7.19 7.34 3hugP1 ASP 31 H 0.06 0.28 -0.22 -0.55 8.40 7.96 3hugP1 ASP 31 HA 0.07 0.05 0.16 -0.75 4.63 4.15 3hugP1 ASP 31 HB2 0.14 0.05 -0.17 -0.04 2.71 2.69 3hugP1 ASP 31 HB3 0.18 0.02 0.05 -0.04 2.70 2.90 3hugP1 ALA 32 H 0.03 0.16 -0.19 -0.55 8.40 7.85 3hugP1 ALA 32 HA 0.04 0.13 0.39 -0.75 4.34 4.14 3hugP1 ALA 32 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3hugP1 ALA 33 H -0.05 0.17 -0.17 -0.55 8.40 7.81 3hugP1 ALA 33 HA -0.06 0.05 0.35 -0.75 4.34 3.92 3hugP1 ALA 33 HB3 -0.17 0.04 0.00 -0.04 1.41 1.24 3hugP1 TYR 34 H 0.02 0.58 -0.25 -0.55 8.29 8.09 3hugP1 TYR 34 HA -0.02 -0.06 0.39 -0.75 4.56 4.11 3hugP1 TYR 34 HB2 -0.23 -0.06 0.02 -0.04 3.06 2.75 3hugP1 TYR 34 HB3 0.00 0.20 0.09 -0.04 2.98 3.24 3hugP1 TYR 34 HD2 0.22 -0.01 -0.06 -0.04 7.15 7.25 3hugP1 TYR 34 HE2 0.14 0.00 -0.05 -0.04 6.85 6.91 3hugP1 VAL 35 H 0.10 0.42 -0.15 -0.55 8.24 8.06 3hugP1 VAL 35 HA -0.14 0.06 0.39 -0.75 4.13 3.68 3hugP1 VAL 35 HB 0.07 0.05 0.17 -0.04 2.12 2.37 3hugP1 VAL 35 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 3hugP1 VAL 35 HG23 0.20 -0.01 -0.00 -0.04 0.95 1.10 3hugP1 LEU 36 H -0.04 0.34 -0.18 -0.55 8.37 7.95 3hugP1 LEU 36 HA -0.04 0.12 0.66 -0.75 4.35 4.34 3hugP1 LEU 36 HB2 -0.04 -0.06 0.06 -0.04 1.64 1.56 3hugP1 LEU 36 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 3hugP1 LEU 36 HG -0.01 0.05 -0.02 -0.04 1.64 1.62 3hugP1 LEU 36 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 3hugP1 LEU 36 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.81 3hugP1 GLY 37 H -0.09 0.34 -0.12 -0.55 8.43 8.02 3hugP1 GLY 37 HA2 -0.11 0.05 0.25 -0.51 4.01 3.68 3hugP1 GLY 37 HA3 -0.07 0.15 0.56 -0.51 4.01 4.14 3hugP1 ALA 38 H -0.07 0.37 0.14 -0.55 8.40 8.30 3hugP1 ALA 38 HA -0.06 0.19 0.51 -0.75 4.34 4.23 3hugP1 ALA 38 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.31 3hugP1 LEU 39 H -0.06 0.15 -0.24 -0.55 8.37 7.68 3hugP1 LEU 39 HA -0.14 0.03 0.56 -0.75 4.35 4.04 3hugP1 LEU 39 HB2 0.03 0.06 -0.03 -0.04 1.64 1.64 3hugP1 LEU 39 HB3 0.05 0.03 -0.16 -0.04 1.64 1.51 3hugP1 LEU 39 HG -0.10 -0.09 -0.20 -0.04 1.64 1.22 3hugP1 LEU 39 HD13 -0.41 -0.01 -0.12 -0.04 0.93 0.34 3hugP1 LEU 39 HD23 0.17 -0.00 -0.12 -0.04 0.89 0.90 3hugP1 SER 40 H -0.08 0.07 0.17 -0.55 8.46 8.07 3hugP1 SER 40 HA -0.02 0.22 0.52 -0.75 4.49 4.45 3hugP1 SER 40 HB2 -0.00 0.01 0.17 -0.04 3.95 4.08 3hugP1 SER 40 HB3 -0.04 0.15 0.16 -0.04 3.93 4.17 3hugP1 ALA 41 H 0.01 0.22 0.17 -0.55 8.40 8.25 3hugP1 ALA 41 HA 0.05 0.14 0.40 -0.75 4.34 4.17 3hugP1 ALA 41 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 3hugP1 ALA 42 H 0.04 0.08 -0.21 -0.55 8.40 7.77 3hugP1 ALA 42 HA 0.08 0.14 0.49 -0.75 4.34 4.30 3hugP1 ALA 42 HB3 0.06 0.02 0.04 -0.04 1.41 1.50 3hugP1 ASP 43 H 0.07 0.10 -0.25 -0.55 8.40 7.77 3hugP1 ASP 43 HA 0.32 0.08 0.44 -0.75 4.63 4.71 3hugP1 ASP 43 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 3hugP1 ASP 43 HB3 -0.13 0.03 -0.02 -0.04 2.70 2.54 3hugP1 ARG 44 H 0.13 0.62 -0.24 -0.55 8.46 8.42 3hugP1 ARG 44 HA 0.35 0.01 0.36 -0.75 4.34 4.31 3hugP1 ARG 44 HB2 0.13 0.10 -0.08 -0.04 1.90 2.01 3hugP1 ARG 44 HB3 0.13 0.08 0.05 -0.04 1.80 2.02 3hugP1 ARG 44 HG2 0.23 -0.02 -0.14 -0.04 1.67 1.71 3hugP1 ARG 44 HG3 0.40 -0.03 0.02 -0.04 1.67 2.01 3hugP1 ARG 44 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 3hugP1 ARG 44 HD3 0.04 0.05 -0.05 -0.04 3.22 3.22 3hugP1 ARG 45 H 0.14 0.39 -0.25 -0.55 8.46 8.18 3hugP1 ARG 45 HA 0.09 0.07 0.46 -0.75 4.34 4.20 3hugP1 ARG 45 HB2 0.09 0.06 0.12 -0.04 1.90 2.13 3hugP1 ARG 45 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 3hugP1 ARG 45 HG2 0.06 -0.03 0.02 -0.04 1.67 1.69 3hugP1 ARG 45 HG3 0.08 0.29 0.15 -0.04 1.67 2.15 3hugP1 ARG 45 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 3hugP1 ARG 45 HD3 0.05 -0.02 0.00 -0.04 3.22 3.20 3hugP1 GLU 46 H 0.17 0.44 -0.14 -0.55 8.60 8.52 3hugP1 GLU 46 HA 0.05 0.03 0.48 -0.75 4.29 4.11 3hugP1 GLU 46 HB2 0.22 0.13 0.18 -0.04 2.09 2.58 3hugP1 GLU 46 HB3 0.40 0.09 0.15 -0.04 1.99 2.59 3hugP1 GLU 46 HG2 0.10 -0.05 -0.05 -0.04 2.34 2.30 3hugP1 GLU 46 HG3 0.15 0.00 0.05 -0.04 2.34 2.50 3hugP1 PHE 47 H 0.35 0.61 -0.21 -0.55 8.34 8.54 3hugP1 PHE 47 HA -0.46 -0.03 0.30 -0.75 4.62 3.67 3hugP1 PHE 47 HB2 0.54 0.00 0.07 -0.04 3.15 3.73 3hugP1 PHE 47 HB3 0.14 0.08 0.09 -0.04 3.06 3.33 3hugP1 PHE 47 HD2 -0.52 0.00 -0.06 -0.04 7.28 6.67 3hugP1 PHE 47 HE2 -0.29 0.03 -0.09 -0.04 7.38 6.99 3hugP1 PHE 47 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.16 3hugP1 GLU 48 H 0.08 0.67 -0.08 -0.55 8.60 8.72 3hugP1 GLU 48 HA -0.31 -0.01 0.53 -0.75 4.29 3.75 3hugP1 GLU 48 HB2 0.04 0.12 0.22 -0.04 2.09 2.44 3hugP1 GLU 48 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 3hugP1 GLU 48 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 3hugP1 GLU 48 HG3 0.13 -0.01 0.05 -0.04 2.34 2.47 3hugP1 ALA 49 H -0.08 0.59 -0.25 -0.55 8.40 8.11 3hugP1 ALA 49 HA -0.10 0.02 0.42 -0.75 4.34 3.93 3hugP1 ALA 49 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3hugP1 HIS 50 H -0.28 0.53 -0.08 -0.55 8.41 8.04 3hugP1 HIS 50 HA -0.27 0.02 0.43 -0.75 4.63 4.05 3hugP1 HIS 50 HB2 -0.92 -0.03 0.10 -0.04 3.26 2.37 3hugP1 HIS 50 HB3 -0.92 0.11 0.16 -0.04 3.20 2.51 3hugP1 HIS 50 HD2 -0.40 0.05 -0.18 -0.04 6.97 6.40 3hugP1 HIS 50 HE1 0.22 0.01 -0.00 -0.04 7.75 7.94 3hugP1 LEU 51 H -0.52 0.60 -0.17 -0.55 8.37 7.73 3hugP1 LEU 51 HA -0.45 -0.07 0.37 -0.75 4.35 3.44 3hugP1 LEU 51 HB2 -0.43 0.15 0.15 -0.04 1.64 1.47 3hugP1 LEU 51 HB3 -0.31 -0.03 -0.04 -0.04 1.64 1.22 3hugP1 LEU 51 HG -1.47 0.07 -0.05 -0.04 1.64 0.15 3hugP1 LEU 51 HD13 -0.59 -0.01 -0.07 -0.04 0.93 0.21 3hugP1 LEU 51 HD23 -0.30 -0.03 -0.17 -0.04 0.89 0.34 3hugP1 ALA 52 H -0.24 0.44 -0.35 -0.55 8.40 7.71 3hugP1 ALA 52 HA -0.13 -0.01 0.31 -0.75 4.34 3.75 3hugP1 ALA 52 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 3hugP1 GLY 53 H -0.27 0.33 -0.45 -0.55 8.43 7.50 3hugP1 GLY 53 HA2 -0.13 0.18 0.91 -0.51 4.01 4.46 3hugP1 GLY 53 HA3 -0.15 -0.05 0.32 -0.51 4.01 3.61 3hugP1 CYS 54 H -0.30 0.44 -0.14 -0.55 8.50 7.95 3hugP1 CYS 54 HA -0.17 0.24 1.06 -0.75 4.58 4.95 3hugP1 CYS 54 HB2 -0.67 0.10 -0.05 -0.04 2.97 2.31 3hugP1 CYS 54 HB3 -0.73 0.07 0.11 -0.04 2.97 2.38 3hugP1 PRO 55 HA -0.05 0.11 0.47 -0.51 4.44 4.46 3hugP1 PRO 55 HB2 -0.03 0.02 -0.00 -0.04 2.28 2.23 3hugP1 PRO 55 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 3hugP1 PRO 55 HG2 -0.05 0.06 0.05 -0.04 2.03 2.05 3hugP1 PRO 55 HG3 -0.06 0.10 0.00 -0.04 2.03 2.03 3hugP1 PRO 55 HD2 -0.07 0.08 0.20 -0.04 3.68 3.84 3hugP1 PRO 55 HD3 -0.10 0.31 -0.16 -0.04 3.65 3.66 3hugP1 GLU 56 H 0.01 0.12 -0.26 -0.55 8.60 7.92 3hugP1 GLU 56 HA 0.04 0.17 0.57 -0.75 4.29 4.31 3hugP1 GLU 56 HB2 0.18 0.03 -0.04 -0.04 2.09 2.21 3hugP1 GLU 56 HB3 0.07 0.07 0.07 -0.04 1.99 2.16 3hugP1 GLU 56 HG2 0.06 -0.13 0.09 -0.04 2.34 2.33 3hugP1 GLU 56 HG3 0.10 0.05 0.03 -0.04 2.34 2.48 3hugP1 CYS 57 H 0.10 0.15 -0.10 -0.55 8.50 8.09 3hugP1 CYS 57 HA 0.12 0.07 0.48 -0.75 4.58 4.50 3hugP1 CYS 57 HB2 0.01 0.14 0.06 -0.04 2.97 3.14 3hugP1 CYS 57 HB3 0.13 0.01 -0.02 -0.04 2.97 3.05 3hugP1 ARG 58 H -0.04 0.44 -0.17 -0.55 8.46 8.13 3hugP1 ARG 58 HA -0.04 0.03 0.41 -0.75 4.34 3.98 3hugP1 ARG 58 HB2 -0.05 0.01 0.14 -0.04 1.90 1.95 3hugP1 ARG 58 HB3 -0.03 0.00 -0.05 -0.04 1.80 1.68 3hugP1 ARG 58 HG2 -0.09 -0.07 0.02 -0.04 1.67 1.49 3hugP1 ARG 58 HG3 -0.14 0.15 0.06 -0.04 1.67 1.70 3hugP1 ARG 58 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.04 3hugP1 ARG 58 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.03 3hugP1 GLY 59 H 0.01 0.43 -0.26 -0.55 8.43 8.07 3hugP1 GLY 59 HA2 0.02 0.03 0.49 -0.51 4.01 4.05 3hugP1 GLY 59 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 3hugP1 ALA 60 H 0.06 0.33 -0.31 -0.55 8.40 7.94 3hugP1 ALA 60 HA 0.06 0.03 0.40 -0.75 4.34 4.08 3hugP1 ALA 60 HB3 0.10 0.01 0.16 -0.04 1.41 1.64 3hugP1 VAL 61 H 0.11 0.66 -0.01 -0.55 8.24 8.44 3hugP1 VAL 61 HA 0.15 0.00 0.34 -0.75 4.13 3.87 3hugP1 VAL 61 HB 0.25 -0.01 0.04 -0.04 2.12 2.37 3hugP1 VAL 61 HG13 0.31 0.02 0.02 -0.04 0.97 1.27 3hugP1 VAL 61 HG23 0.07 0.04 0.06 -0.04 0.95 1.08 3hugP1 THR 62 H 0.06 0.47 -0.27 -0.55 8.28 7.99 3hugP1 THR 62 HA 0.06 0.01 0.44 -0.75 4.39 4.14 3hugP1 THR 62 HB 0.03 0.12 0.14 -0.04 4.32 4.57 3hugP1 THR 62 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.12 3hugP1 GLU 63 H 0.05 0.51 -0.21 -0.55 8.60 8.41 3hugP1 GLU 63 HA 0.03 0.03 0.54 -0.75 4.29 4.14 3hugP1 GLU 63 HB2 0.05 0.15 0.16 -0.04 2.09 2.40 3hugP1 GLU 63 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 3hugP1 GLU 63 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 3hugP1 GLU 63 HG3 0.03 0.12 0.07 -0.04 2.34 2.52 3hugP1 LEU 64 H 0.06 0.37 -0.30 -0.55 8.37 7.96 3hugP1 LEU 64 HA 0.04 0.14 0.75 -0.75 4.35 4.52 3hugP1 LEU 64 HB2 0.08 0.09 0.04 -0.04 1.64 1.80 3hugP1 LEU 64 HB3 0.05 -0.08 0.13 -0.04 1.64 1.69 3hugP1 LEU 64 HG 0.06 0.23 -0.00 -0.04 1.64 1.89 3hugP1 LEU 64 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.79 3hugP1 LEU 64 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 3hugP1 CYS 65 H 0.05 0.36 -0.24 -0.55 8.50 8.11 3hugP1 CYS 65 HA 0.04 0.08 0.33 -0.75 4.58 4.28 3hugP1 CYS 65 HB2 0.04 -0.04 0.14 -0.04 2.97 3.07 3hugP1 CYS 65 HB3 0.07 0.13 0.10 -0.04 2.97 3.22 3hugP1 GLY 66 H 0.03 0.20 -0.37 -0.55 8.43 7.74 3hugP1 GLY 66 HA2 0.01 0.12 0.69 -0.51 4.01 4.33 3hugP1 GLY 66 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 3hugP1 VAL 67 H 0.02 0.51 -0.31 -0.55 8.24 7.90 3hugP1 VAL 67 HA 0.01 0.07 0.39 -0.75 4.13 3.84 3hugP1 VAL 67 HB 0.02 0.20 0.17 -0.04 2.12 2.47 3hugP1 VAL 67 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3hugP1 VAL 67 HG23 0.02 -0.02 0.00 -0.04 0.95 0.91 3hugP1 PRO 68 HA -0.01 0.04 0.55 -0.51 4.44 4.51 3hugP1 PRO 68 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 3hugP1 PRO 68 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 3hugP1 PRO 68 HG2 -0.01 0.13 0.08 -0.04 2.03 2.19 3hugP1 PRO 68 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 3hugP1 PRO 68 HD2 0.01 0.12 -0.01 -0.04 3.68 3.76 3hugP1 PRO 68 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 3hugP1 ALA 69 H 0.00 0.19 -0.51 -0.55 8.40 7.54 3hugP1 ALA 69 HA -0.00 0.02 0.32 -0.75 4.34 3.93 3hugP1 ALA 69 HB3 0.00 0.07 0.04 -0.04 1.41 1.48 3hugP1 LEU 70 H 0.00 0.31 -0.18 -0.55 8.37 7.96 3hugP1 LEU 70 HA 0.00 0.05 0.56 -0.75 4.35 4.21 3hugP1 LEU 70 HB2 0.00 0.06 0.17 -0.04 1.64 1.82 3hugP1 LEU 70 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 3hugP1 LEU 70 HG 0.01 0.16 0.07 -0.04 1.64 1.84 3hugP1 LEU 70 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3hugP1 LEU 70 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3hugP1 LEU 71 H -0.00 0.63 0.04 -0.55 8.37 8.50 3hugP1 LEU 71 HA -0.00 -0.02 0.48 -0.75 4.35 4.06 3hugP1 LEU 71 HB2 -0.00 0.12 0.25 -0.04 1.64 1.96 3hugP1 LEU 71 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.57 3hugP1 LEU 71 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 3hugP1 LEU 71 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 3hugP1 LEU 71 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 3hugP1 SER 72 H -0.00 0.47 -0.36 -0.55 8.46 8.02 3hugP1 SER 72 HA -0.01 0.03 0.31 -0.75 4.49 4.07 3hugP1 SER 72 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 3hugP1 SER 72 HB3 -0.01 0.06 0.07 -0.04 3.93 4.02 3hugP1 GLN 73 H -0.00 0.34 -0.48 -0.55 8.47 7.79 3hugP1 GLN 73 HA -0.00 -0.01 0.48 -0.75 4.36 4.08 3hugP1 GLN 73 HB2 -0.00 0.20 0.13 -0.04 2.15 2.43 3hugP1 GLN 73 HB3 -0.00 -0.10 0.10 -0.04 2.02 1.98 3hugP1 GLN 73 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 3hugP1 GLN 73 HG3 -0.00 0.13 0.14 -0.04 2.39 2.62 3hugP1 GLN 73 HE21 0.00 -0.06 0.02 -0.04 6.97 6.89 3hugP1 GLN 73 HE22 0.00 0.05 0.03 -0.04 7.69 7.72 3hugP1 LEU 74 H -0.00 0.46 -0.35 -0.55 8.37 7.93 3hugP1 LEU 74 HA -0.00 0.11 0.93 -0.75 4.35 4.64 3hugP1 LEU 74 HB2 -0.00 0.09 -0.01 -0.04 1.64 1.68 3hugP1 LEU 74 HB3 -0.00 -0.12 0.07 -0.04 1.64 1.55 3hugP1 LEU 74 HG -0.00 0.04 -0.15 -0.04 1.64 1.49 3hugP1 LEU 74 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 3hugP1 LEU 74 HD23 -0.00 0.04 -0.14 -0.04 0.89 0.75 3hugP1 ASP 75 H -0.00 0.04 0.19 -0.55 8.40 8.08 3hugP1 ASP 75 HA -0.01 0.37 1.03 -0.75 4.63 5.27 3hugP1 ASP 75 HB2 -0.01 -0.11 0.18 -0.04 2.71 2.73 3hugP1 ASP 75 HB3 -0.00 0.17 0.04 -0.04 2.70 2.86 3hugP1 ARG 76 H -0.01 0.23 0.17 -0.55 8.46 8.29 3hugP1 ARG 76 HA -0.01 0.11 0.28 -0.75 4.34 3.97 3hugP1 ARG 76 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 3hugP1 ARG 76 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 3hugP1 ARG 76 HG2 -0.01 -0.03 0.16 -0.04 1.67 1.75 3hugP1 ARG 76 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 3hugP1 ARG 76 HD2 -0.01 0.04 0.05 -0.04 3.22 3.26 3hugP1 ARG 76 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 3hugP1 ASP 77 H -0.01 0.04 -0.34 -0.55 8.40 7.55 3hugP1 ASP 77 HA -0.00 0.11 0.45 -0.75 4.63 4.43 3hugP1 ASP 77 HB2 -0.00 -0.08 0.10 -0.04 2.71 2.69 3hugP1 ASP 77 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.71 3hugP1 GLU 78 H -0.00 0.06 -0.03 -0.55 8.60 8.08 3hugP1 GLU 78 HA -0.00 0.06 0.35 -0.75 4.29 3.95 3hugP1 GLU 78 HB2 -0.00 0.04 0.18 -0.04 2.09 2.26 3hugP1 GLU 78 HB3 -0.00 0.07 0.04 -0.04 1.99 2.05 3hugP1 GLU 78 HG2 -0.00 0.06 0.07 -0.04 2.34 2.42 3hugP1 GLU 78 HG3 -0.00 -0.09 0.10 -0.04 2.34 2.31 3hugP1 VAL 79 H -0.00 0.30 -0.46 -0.55 8.24 7.53 3hugP1 VAL 79 HA -0.00 0.07 0.38 -0.75 4.13 3.82 3hugP1 VAL 79 HB -0.01 0.00 0.07 -0.04 2.12 2.14 3hugP1 VAL 79 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.73 3hugP1 VAL 79 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 3hugP1 ALA 80 H -0.01 0.66 0.13 -0.55 8.40 8.63 3hugP1 ALA 80 HA -0.01 -0.04 0.43 -0.75 4.34 3.97 3hugP1 ALA 80 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 3hugP1 ALA 81 H -0.00 0.59 -0.42 -0.55 8.40 8.02 3hugP1 ALA 81 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 3hugP1 ALA 81 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 3hugP1 ILE 82 H -0.00 0.33 -0.07 -0.55 8.25 7.95 3hugP1 ILE 82 HA -0.00 -0.03 0.41 -0.75 4.18 3.80 3hugP1 ILE 82 HB -0.00 0.14 0.21 -0.04 1.89 2.20 3hugP1 ILE 82 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.43 3hugP1 ILE 82 HG13 -0.00 0.19 0.12 -0.04 1.21 1.48 3hugP1 ILE 82 HG23 -0.00 -0.04 -0.11 -0.04 0.93 0.74 3hugP1 ILE 82 HD13 -0.00 -0.05 -0.04 -0.04 0.88 0.74 3hugP1 SER 83 H -0.00 0.25 -0.34 -0.55 8.46 7.82 3hugP1 SER 83 HA -0.00 0.12 0.61 -0.75 4.49 4.46 3hugP1 SER 83 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 3hugP1 SER 83 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.88