============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 9 0.900 15.798 -3.827 -2.970 -99.200 -91.000 HIS 14 0.900 15.876 3.255 5.801 -99.200 -91.000 TRP 20 1.040 5.911 5.507 1.305 -99.200 -91.000 TRP6 20 1.020 5.304 3.250 1.623 -99.200 -91.000 TRP 28 1.040 4.516 -1.515 1.237 -99.200 -91.000 TRP6 28 1.020 2.181 -1.745 1.488 -99.200 -91.000 TRP 35 1.040 -1.102 -11.170 -3.889 -99.200 -91.000 TRP6 35 1.020 -1.301 -9.037 -2.899 -99.200 -91.000 TYR 39 0.840 -6.205 -7.268 -5.368 -99.200 -91.000 PHE 43 1.000 -3.612 -0.039 -3.863 -99.200 -91.000 PHE 61 1.000 -6.594 -0.995 2.654 -99.200 -91.000 TYR 66 0.840 -10.213 2.074 -2.251 -99.200 -91.000 HIS 73 0.900 -5.243 -6.646 -2.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v85A20 GLY 1 HA2 0.01 -0.06 0.17 -0.51 4.01 3.62 1v85A20 GLY 1 HA3 0.01 -0.02 0.16 -0.51 4.01 3.64 1v85A20 SER 2 H 0.01 0.10 0.06 -0.55 8.46 8.08 1v85A20 SER 2 HA 0.01 0.06 0.50 -0.75 4.49 4.31 1v85A20 SER 2 HB2 0.01 0.02 0.09 -0.04 3.95 4.04 1v85A20 SER 2 HB3 0.01 -0.02 0.18 -0.04 3.93 4.06 1v85A20 SER 3 H 0.01 0.29 0.26 -0.55 8.46 8.48 1v85A20 SER 3 HA 0.01 0.07 0.78 -0.75 4.49 4.59 1v85A20 SER 3 HB2 0.01 0.06 -0.21 -0.04 3.95 3.76 1v85A20 SER 3 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 1v85A20 GLY 4 H 0.01 0.12 0.01 -0.55 8.43 8.02 1v85A20 GLY 4 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1v85A20 GLY 4 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 1v85A20 SER 5 H -0.00 0.18 0.09 -0.55 8.46 8.18 1v85A20 SER 5 HA -0.00 0.20 0.97 -0.75 4.49 4.91 1v85A20 SER 5 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1v85A20 SER 5 HB3 -0.00 0.01 0.21 -0.04 3.93 4.11 1v85A20 SER 6 H -0.01 0.33 0.09 -0.55 8.46 8.32 1v85A20 SER 6 HA -0.02 0.11 0.50 -0.75 4.49 4.32 1v85A20 SER 6 HB2 -0.02 0.13 -0.24 -0.04 3.95 3.78 1v85A20 SER 6 HB3 -0.02 -0.02 -0.14 -0.04 3.93 3.71 1v85A20 GLY 7 H -0.03 0.19 -0.02 -0.55 8.43 8.02 1v85A20 GLY 7 HA2 -0.06 0.02 0.44 -0.51 4.01 3.91 1v85A20 GLY 7 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 1v85A20 GLU 8 H -0.06 0.19 0.05 -0.55 8.60 8.24 1v85A20 GLU 8 HA 0.01 0.19 0.80 -0.75 4.29 4.54 1v85A20 GLU 8 HB2 -0.08 -0.07 0.02 -0.04 2.09 1.92 1v85A20 GLU 8 HB3 -0.12 0.10 -0.07 -0.04 1.99 1.86 1v85A20 GLU 8 HG2 -0.04 -0.15 -0.35 -0.04 2.34 1.77 1v85A20 GLU 8 HG3 -0.05 0.03 -0.05 -0.04 2.34 2.23 1v85A20 HIS 9 H 0.19 0.21 0.07 -0.55 8.41 8.34 1v85A20 HIS 9 HA -0.03 -0.01 0.39 -0.75 4.63 4.22 1v85A20 HIS 9 HB2 -0.01 0.07 0.05 -0.04 3.26 3.32 1v85A20 HIS 9 HB3 -0.04 0.03 0.12 -0.04 3.20 3.27 1v85A20 HIS 9 HD2 0.00 0.03 -0.00 -0.04 6.97 6.95 1v85A20 HIS 9 HE1 -0.02 0.02 0.04 -0.04 7.75 7.74 1v85A20 GLY 10 H 0.02 0.06 0.21 -0.55 8.43 8.16 1v85A20 GLY 10 HA2 0.07 0.09 0.37 -0.51 4.01 4.03 1v85A20 GLY 10 HA3 -0.06 0.14 0.54 -0.51 4.01 4.11 1v85A20 LEU 11 H -0.05 0.26 0.08 -0.55 8.37 8.11 1v85A20 LEU 11 HA 0.05 0.06 0.36 -0.75 4.35 4.06 1v85A20 LEU 11 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 1v85A20 LEU 11 HB3 -0.06 0.03 0.15 -0.04 1.64 1.71 1v85A20 LEU 11 HG -0.01 0.11 -0.46 -0.04 1.64 1.24 1v85A20 LEU 11 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 1v85A20 LEU 11 HD23 -0.09 -0.06 0.02 -0.04 0.89 0.72 1v85A20 LEU 12 H 0.02 -0.11 -0.71 -0.55 8.37 7.03 1v85A20 LEU 12 HA -0.07 -0.00 0.26 -0.75 4.35 3.78 1v85A20 LEU 12 HB2 0.11 -0.07 0.09 -0.04 1.64 1.72 1v85A20 LEU 12 HB3 0.22 0.11 -0.04 -0.04 1.64 1.89 1v85A20 LEU 12 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 1v85A20 LEU 12 HD13 -1.17 0.01 -0.02 -0.04 0.93 -0.29 1v85A20 LEU 12 HD23 -0.19 -0.06 -0.04 -0.04 0.89 0.57 1v85A20 VAL 13 H 0.20 0.23 -0.05 -0.55 8.24 8.06 1v85A20 VAL 13 HA 0.17 0.10 0.45 -0.75 4.13 4.09 1v85A20 VAL 13 HB -0.02 0.09 0.00 -0.04 2.12 2.15 1v85A20 VAL 13 HG13 0.13 -0.04 0.03 -0.04 0.97 1.05 1v85A20 VAL 13 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.86 1v85A20 HIS 14 H 0.25 -0.03 -0.25 -0.55 8.41 7.83 1v85A20 HIS 14 HA 0.05 0.02 0.38 -0.75 4.63 4.33 1v85A20 HIS 14 HB2 0.05 -0.10 0.25 -0.04 3.26 3.42 1v85A20 HIS 14 HB3 0.04 -0.04 0.02 -0.04 3.20 3.17 1v85A20 HIS 14 HD2 0.03 0.08 -0.40 -0.04 6.97 6.64 1v85A20 HIS 14 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 1v85A20 LYS 15 H 0.24 0.35 0.07 -0.55 8.42 8.52 1v85A20 LYS 15 HA 0.13 -0.07 0.42 -0.75 4.32 4.05 1v85A20 LYS 15 HB2 0.13 -0.09 0.03 -0.04 1.87 1.90 1v85A20 LYS 15 HB3 0.25 0.00 -0.07 -0.04 1.79 1.94 1v85A20 LYS 15 HG2 0.31 0.25 -0.41 -0.04 1.46 1.57 1v85A20 LYS 15 HG3 0.15 -0.06 -0.03 -0.04 1.46 1.48 1v85A20 LYS 15 HD2 0.12 -0.07 -0.10 -0.04 1.69 1.60 1v85A20 LYS 15 HD3 0.33 -0.06 -0.20 -0.04 1.68 1.71 1v85A20 LYS 15 HE2 0.28 0.00 -0.46 -0.04 2.99 2.78 1v85A20 LYS 15 HE3 0.13 -0.01 -0.08 -0.04 2.99 2.99 1v85A20 ALA 16 H 0.07 0.01 0.16 -0.55 8.40 8.09 1v85A20 ALA 16 HA -0.09 0.25 0.43 -0.75 4.34 4.17 1v85A20 ALA 16 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.38 1v85A20 VAL 17 H -0.46 0.33 0.18 -0.55 8.24 7.74 1v85A20 VAL 17 HA -3.19 0.09 0.41 -0.75 4.13 0.69 1v85A20 VAL 17 HB -0.77 0.02 0.05 -0.04 2.12 1.39 1v85A20 VAL 17 HG13 -1.26 -0.03 -0.04 -0.04 0.97 -0.40 1v85A20 VAL 17 HG23 -1.30 0.08 -0.04 -0.04 0.95 -0.36 1v85A20 ASP 18 H -0.35 0.17 -0.26 -0.55 8.40 7.41 1v85A20 ASP 18 HA -0.20 0.04 0.15 -0.75 4.63 3.86 1v85A20 ASP 18 HB2 -0.11 0.02 0.11 -0.04 2.71 2.69 1v85A20 ASP 18 HB3 -0.17 0.04 0.05 -0.04 2.70 2.58 1v85A20 LYS 19 H -0.18 0.33 -0.96 -0.55 8.42 7.06 1v85A20 LYS 19 HA 0.03 0.18 0.86 -0.75 4.32 4.64 1v85A20 LYS 19 HB2 0.06 0.18 0.01 -0.04 1.87 2.09 1v85A20 LYS 19 HB3 0.11 -0.05 0.05 -0.04 1.79 1.86 1v85A20 LYS 19 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1v85A20 LYS 19 HG3 0.02 0.03 0.02 -0.04 1.46 1.50 1v85A20 LYS 19 HD2 -0.03 0.03 -0.49 -0.04 1.69 1.16 1v85A20 LYS 19 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 1v85A20 LYS 19 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1v85A20 LYS 19 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1v85A20 TRP 20 H 0.06 0.32 -0.12 -0.55 7.97 7.68 1v85A20 TRP 20 HA 0.01 0.07 0.43 -0.75 4.62 4.37 1v85A20 TRP 20 HB2 -0.02 0.04 0.18 -0.04 3.23 3.39 1v85A20 TRP 20 HB3 0.02 -0.16 0.08 -0.04 3.23 3.12 1v85A20 TRP 20 HD1 -0.02 -0.04 -0.21 -0.04 7.22 6.91 1v85A20 TRP 20 HE1 -0.03 0.42 -0.27 -0.04 10.20 10.28 1v85A20 TRP 20 HE3 -0.09 -0.07 -0.07 -0.04 7.59 7.31 1v85A20 TRP 20 HZ2 -0.12 0.35 -0.12 -0.04 7.44 7.52 1v85A20 TRP 20 HZ3 -1.04 0.01 -0.05 -0.04 7.13 6.02 1v85A20 TRP 20 HH2 -0.86 0.00 -0.08 -0.04 7.19 6.22 1v85A20 THR 21 H 0.16 0.07 0.27 -0.55 8.28 8.23 1v85A20 THR 21 HA 0.12 0.30 0.99 -0.75 4.39 5.05 1v85A20 THR 21 HB 0.07 -0.00 0.14 -0.04 4.32 4.49 1v85A20 THR 21 HG23 0.07 0.09 -0.01 -0.04 1.22 1.32 1v85A20 THR 22 H 0.10 0.29 0.12 -0.55 8.28 8.24 1v85A20 THR 22 HA 0.16 0.24 0.11 -0.75 4.39 4.15 1v85A20 THR 22 HB 0.08 -0.00 -0.06 -0.04 4.32 4.30 1v85A20 THR 22 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 1v85A20 GLU 23 H 0.07 -0.07 -0.84 -0.55 8.60 7.22 1v85A20 GLU 23 HA 0.05 0.15 0.55 -0.75 4.29 4.28 1v85A20 GLU 23 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1v85A20 GLU 23 HB3 0.01 -0.02 0.09 -0.04 1.99 2.02 1v85A20 GLU 23 HG2 -0.00 -0.00 -0.06 -0.04 2.34 2.24 1v85A20 GLU 23 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1v85A20 GLU 24 H 0.02 0.05 0.13 -0.55 8.60 8.25 1v85A20 GLU 24 HA -0.13 0.06 0.44 -0.75 4.29 3.91 1v85A20 GLU 24 HB2 -0.07 -0.24 0.27 -0.04 2.09 2.01 1v85A20 GLU 24 HB3 -0.63 0.07 0.06 -0.04 1.99 1.44 1v85A20 GLU 24 HG2 -0.16 0.05 0.07 -0.04 2.34 2.26 1v85A20 GLU 24 HG3 -0.06 -0.02 0.16 -0.04 2.34 2.37 1v85A20 VAL 25 H 0.17 0.64 -0.15 -0.55 8.24 8.35 1v85A20 VAL 25 HA 0.53 0.03 0.27 -0.75 4.13 4.20 1v85A20 VAL 25 HB 0.29 0.09 -0.09 -0.04 2.12 2.36 1v85A20 VAL 25 HG13 0.51 0.07 -0.27 -0.04 0.97 1.24 1v85A20 VAL 25 HG23 0.33 -0.06 -0.33 -0.04 0.95 0.84 1v85A20 VAL 26 H 0.15 0.33 -0.40 -0.55 8.24 7.77 1v85A20 VAL 26 HA -0.07 0.03 0.43 -0.75 4.13 3.78 1v85A20 VAL 26 HB 0.04 0.14 0.11 -0.04 2.12 2.38 1v85A20 VAL 26 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 1v85A20 VAL 26 HG23 0.16 0.00 0.03 -0.04 0.95 1.10 1v85A20 LEU 27 H 0.02 0.42 -0.20 -0.55 8.37 8.06 1v85A20 LEU 27 HA -0.07 0.03 0.38 -0.75 4.35 3.94 1v85A20 LEU 27 HB2 -0.08 0.05 0.26 -0.04 1.64 1.83 1v85A20 LEU 27 HB3 -0.08 -0.06 -0.06 -0.04 1.64 1.40 1v85A20 LEU 27 HG -0.04 0.11 -0.01 -0.04 1.64 1.67 1v85A20 LEU 27 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.73 1v85A20 LEU 27 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1v85A20 TRP 28 H 0.08 0.75 -0.05 -0.55 7.97 8.21 1v85A20 TRP 28 HA -0.14 -0.01 0.34 -0.75 4.62 4.05 1v85A20 TRP 28 HB2 -0.49 -0.06 0.05 -0.04 3.23 2.69 1v85A20 TRP 28 HB3 0.00 0.15 0.09 -0.04 3.23 3.43 1v85A20 TRP 28 HD1 0.12 -0.06 -0.02 -0.04 7.22 7.22 1v85A20 TRP 28 HE1 0.16 0.02 -0.09 -0.04 10.20 10.25 1v85A20 TRP 28 HE3 0.22 0.17 -0.03 -0.04 7.59 7.91 1v85A20 TRP 28 HZ2 0.08 -0.06 -0.13 -0.04 7.44 7.29 1v85A20 TRP 28 HZ3 0.17 -0.02 -0.05 -0.04 7.13 7.19 1v85A20 TRP 28 HH2 0.04 0.15 0.09 -0.04 7.19 7.43 1v85A20 LEU 29 H 0.11 0.36 -0.39 -0.55 8.37 7.90 1v85A20 LEU 29 HA -1.00 0.05 0.51 -0.75 4.35 3.16 1v85A20 LEU 29 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 1v85A20 LEU 29 HB3 -0.23 0.13 0.14 -0.04 1.64 1.65 1v85A20 LEU 29 HG -0.33 -0.08 -0.13 -0.04 1.64 1.05 1v85A20 LEU 29 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.79 1v85A20 LEU 29 HD23 -0.54 0.01 -0.03 -0.04 0.89 0.28 1v85A20 GLU 30 H -0.22 0.44 -0.34 -0.55 8.60 7.94 1v85A20 GLU 30 HA -0.34 -0.02 0.50 -0.75 4.29 3.68 1v85A20 GLU 30 HB2 -0.15 0.14 0.20 -0.04 2.09 2.24 1v85A20 GLU 30 HB3 -0.16 -0.06 0.14 -0.04 1.99 1.86 1v85A20 GLU 30 HG2 -0.15 -0.12 -0.02 -0.04 2.34 2.01 1v85A20 GLU 30 HG3 -0.13 0.13 -0.04 -0.04 2.34 2.25 1v85A20 GLN 31 H -0.43 0.16 -0.92 -0.55 8.47 6.73 1v85A20 GLN 31 HA -0.24 0.15 0.83 -0.75 4.36 4.35 1v85A20 GLN 31 HB2 -0.30 0.26 0.10 -0.04 2.15 2.17 1v85A20 GLN 31 HB3 -0.18 -0.05 0.00 -0.04 2.02 1.75 1v85A20 GLN 31 HG2 -0.13 -0.03 -0.02 -0.04 2.40 2.17 1v85A20 GLN 31 HG3 -0.15 0.10 -0.21 -0.04 2.39 2.09 1v85A20 GLN 31 HE21 0.07 -0.14 -0.01 -0.04 6.97 6.85 1v85A20 GLN 31 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 1v85A20 LEU 32 H -0.57 0.19 -0.02 -0.55 8.37 7.42 1v85A20 LEU 32 HA -0.28 0.07 0.46 -0.75 4.35 3.85 1v85A20 LEU 32 HB2 -0.54 -0.00 0.04 -0.04 1.64 1.10 1v85A20 LEU 32 HB3 -0.20 -0.04 0.08 -0.04 1.64 1.44 1v85A20 LEU 32 HG -0.89 0.04 0.26 -0.04 1.64 1.00 1v85A20 LEU 32 HD13 -0.79 -0.00 -0.10 -0.04 0.93 0.00 1v85A20 LEU 32 HD23 -0.70 0.06 -0.01 -0.04 0.89 0.21 1v85A20 GLY 33 H -0.74 0.25 -0.28 -0.55 8.43 7.11 1v85A20 GLY 33 HA2 -0.43 0.16 0.30 -0.51 4.01 3.53 1v85A20 GLY 33 HA3 -1.08 -0.00 0.34 -0.51 4.01 2.76 1v85A20 PRO 34 HA -0.24 0.17 0.46 -0.51 4.44 4.33 1v85A20 PRO 34 HB2 -0.05 0.04 0.00 -0.04 2.28 2.23 1v85A20 PRO 34 HB3 -0.11 0.08 0.11 -0.04 2.02 2.06 1v85A20 PRO 34 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 1v85A20 PRO 34 HG3 -0.05 0.09 0.07 -0.04 2.03 2.10 1v85A20 PRO 34 HD2 -0.25 0.11 0.23 -0.04 3.68 3.73 1v85A20 PRO 34 HD3 -0.20 0.22 0.15 -0.04 3.65 3.78 1v85A20 TRP 35 H -0.55 0.17 -0.24 -0.55 7.97 6.80 1v85A20 TRP 35 HA 0.05 0.13 0.41 -0.75 4.62 4.46 1v85A20 TRP 35 HB2 0.26 0.02 0.01 -0.04 3.23 3.47 1v85A20 TRP 35 HB3 0.08 0.04 0.04 -0.04 3.23 3.35 1v85A20 TRP 35 HD1 0.02 0.03 -0.01 -0.04 7.22 7.22 1v85A20 TRP 35 HE1 -0.04 0.10 -0.06 -0.04 10.20 10.15 1v85A20 TRP 35 HE3 0.32 -0.07 -0.90 -0.04 7.59 6.90 1v85A20 TRP 35 HZ2 -0.18 0.07 -0.12 -0.04 7.44 7.16 1v85A20 TRP 35 HZ3 -0.20 0.00 -0.07 -0.04 7.13 6.83 1v85A20 TRP 35 HH2 -0.46 0.02 -0.02 -0.04 7.19 6.69 1v85A20 ALA 36 H -0.72 0.32 -0.63 -0.55 8.40 6.83 1v85A20 ALA 36 HA 0.45 0.03 0.32 -0.75 4.34 4.39 1v85A20 ALA 36 HB3 -0.51 0.08 -0.02 -0.04 1.41 0.92 1v85A20 SER 37 H -0.04 0.39 -0.33 -0.55 8.46 7.93 1v85A20 SER 37 HA 0.01 0.02 0.41 -0.75 4.49 4.17 1v85A20 SER 37 HB2 -0.05 0.05 0.13 -0.04 3.95 4.04 1v85A20 SER 37 HB3 0.00 0.07 -0.00 -0.04 3.93 3.96 1v85A20 LEU 38 H 0.20 0.47 -0.71 -0.55 8.37 7.79 1v85A20 LEU 38 HA -0.04 0.11 0.59 -0.75 4.35 4.26 1v85A20 LEU 38 HB2 -0.09 0.19 0.10 -0.04 1.64 1.79 1v85A20 LEU 38 HB3 -0.26 -0.03 0.11 -0.04 1.64 1.42 1v85A20 LEU 38 HG 0.10 -0.05 0.01 -0.04 1.64 1.66 1v85A20 LEU 38 HD13 0.15 -0.02 0.03 -0.04 0.93 1.06 1v85A20 LEU 38 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1v85A20 TYR 39 H 0.32 0.36 -0.17 -0.55 8.29 8.25 1v85A20 TYR 39 HA 0.15 0.23 0.93 -0.75 4.56 5.11 1v85A20 TYR 39 HB2 0.32 0.06 0.06 -0.04 3.06 3.45 1v85A20 TYR 39 HB3 0.35 -0.00 0.03 -0.04 2.98 3.31 1v85A20 TYR 39 HD2 0.14 0.09 -0.02 -0.04 7.15 7.32 1v85A20 TYR 39 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 1v85A20 ARG 40 H 0.18 0.64 0.21 -0.55 8.46 8.94 1v85A20 ARG 40 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1v85A20 ARG 40 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1v85A20 ARG 40 HB3 -0.02 0.12 0.06 -0.04 1.80 1.92 1v85A20 ARG 40 HG2 0.06 0.13 0.02 -0.04 1.67 1.83 1v85A20 ARG 40 HG3 0.07 -0.01 -0.27 -0.04 1.67 1.41 1v85A20 ARG 40 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1v85A20 ARG 40 HD3 0.01 0.07 0.06 -0.04 3.22 3.32 1v85A20 ASP 41 H 0.13 0.18 -0.69 -0.55 8.40 7.48 1v85A20 ASP 41 HA 0.11 0.01 0.34 -0.75 4.63 4.34 1v85A20 ASP 41 HB2 0.09 0.07 -0.05 -0.04 2.71 2.78 1v85A20 ASP 41 HB3 0.08 0.01 -0.03 -0.04 2.70 2.71 1v85A20 ARG 42 H 0.27 0.54 -0.13 -0.55 8.46 8.59 1v85A20 ARG 42 HA 0.18 0.03 0.41 -0.75 4.34 4.21 1v85A20 ARG 42 HB2 0.38 0.04 0.01 -0.04 1.90 2.29 1v85A20 ARG 42 HB3 0.30 -0.04 0.01 -0.04 1.80 2.03 1v85A20 ARG 42 HG2 0.16 -0.03 -0.01 -0.04 1.67 1.75 1v85A20 ARG 42 HG3 0.23 0.03 0.14 -0.04 1.67 2.03 1v85A20 ARG 42 HD2 0.26 -0.01 -0.03 -0.04 3.22 3.40 1v85A20 ARG 42 HD3 0.15 0.03 0.03 -0.04 3.22 3.40 1v85A20 PHE 43 H 0.60 0.29 -0.34 -0.55 8.34 8.34 1v85A20 PHE 43 HA 0.14 0.05 0.39 -0.75 4.62 4.45 1v85A20 PHE 43 HB2 0.15 0.12 0.19 -0.04 3.15 3.57 1v85A20 PHE 43 HB3 0.14 0.02 -0.05 -0.04 3.06 3.12 1v85A20 PHE 43 HD2 0.21 0.08 -0.18 -0.04 7.28 7.35 1v85A20 PHE 43 HE2 0.32 0.00 -0.12 -0.04 7.38 7.54 1v85A20 PHE 43 HZ 0.24 0.00 -0.09 -0.04 7.32 7.43 1v85A20 LEU 44 H 0.27 0.65 0.02 -0.55 8.37 8.76 1v85A20 LEU 44 HA 0.15 0.03 0.42 -0.75 4.35 4.20 1v85A20 LEU 44 HB2 0.12 0.06 0.15 -0.04 1.64 1.93 1v85A20 LEU 44 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 1v85A20 LEU 44 HG 0.08 -0.02 -0.02 -0.04 1.64 1.64 1v85A20 LEU 44 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1v85A20 LEU 44 HD23 0.13 -0.04 -0.04 -0.04 0.89 0.91 1v85A20 SER 45 H 0.13 0.55 -0.01 -0.55 8.46 8.59 1v85A20 SER 45 HA 0.07 0.01 0.37 -0.75 4.49 4.19 1v85A20 SER 45 HB2 0.09 0.16 0.17 -0.04 3.95 4.32 1v85A20 SER 45 HB3 0.09 0.02 0.03 -0.04 3.93 4.03 1v85A20 GLU 46 H 0.13 0.37 -0.46 -0.55 8.60 8.09 1v85A20 GLU 46 HA 0.07 0.09 0.57 -0.75 4.29 4.26 1v85A20 GLU 46 HB2 0.16 0.21 0.14 -0.04 2.09 2.56 1v85A20 GLU 46 HB3 0.16 -0.08 0.13 -0.04 1.99 2.15 1v85A20 GLU 46 HG2 0.13 -0.02 0.03 -0.04 2.34 2.44 1v85A20 GLU 46 HG3 0.23 -0.08 0.04 -0.04 2.34 2.49 1v85A20 ARG 47 H 0.10 0.40 -0.80 -0.55 8.46 7.61 1v85A20 ARG 47 HA 0.10 -0.02 0.34 -0.75 4.34 4.01 1v85A20 ARG 47 HB2 0.06 0.08 -0.04 -0.04 1.90 1.95 1v85A20 ARG 47 HB3 0.06 -0.15 0.17 -0.04 1.80 1.84 1v85A20 ARG 47 HG2 0.06 0.23 -0.15 -0.04 1.67 1.77 1v85A20 ARG 47 HG3 0.05 -0.06 -0.07 -0.04 1.67 1.55 1v85A20 ARG 47 HD2 0.07 0.03 0.07 -0.04 3.22 3.34 1v85A20 ARG 47 HD3 0.05 -0.02 0.02 -0.04 3.22 3.22 1v85A20 VAL 48 H 0.10 0.60 -0.28 -0.55 8.24 8.11 1v85A20 VAL 48 HA 0.03 0.04 0.38 -0.75 4.13 3.83 1v85A20 VAL 48 HB 0.01 -0.10 0.10 -0.04 2.12 2.08 1v85A20 VAL 48 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.61 1v85A20 VAL 48 HG23 -0.15 0.04 -0.03 -0.04 0.95 0.77 1v85A20 ASN 49 H 0.06 0.24 0.31 -0.55 8.53 8.59 1v85A20 ASN 49 HA 0.14 0.03 0.42 -0.75 4.76 4.60 1v85A20 ASN 49 HB2 0.09 0.07 0.12 -0.04 2.88 3.12 1v85A20 ASN 49 HB3 0.07 0.12 0.12 -0.04 2.79 3.06 1v85A20 ASN 49 HD21 0.04 0.08 0.04 -0.04 7.03 7.15 1v85A20 ASN 49 HD22 0.02 0.03 0.01 -0.04 7.74 7.75 1v85A20 GLY 50 H 0.18 0.19 -0.23 -0.55 8.43 8.03 1v85A20 GLY 50 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 1v85A20 GLY 50 HA3 0.03 0.28 0.39 -0.51 4.01 4.20 1v85A20 ARG 51 H -0.01 0.23 -0.17 -0.55 8.46 7.95 1v85A20 ARG 51 HA -0.09 -0.00 0.38 -0.75 4.34 3.87 1v85A20 ARG 51 HB2 -0.02 0.14 0.15 -0.04 1.90 2.12 1v85A20 ARG 51 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1v85A20 ARG 51 HG2 -0.05 0.00 0.12 -0.04 1.67 1.71 1v85A20 ARG 51 HG3 -0.02 0.01 0.05 -0.04 1.67 1.66 1v85A20 ARG 51 HD2 -0.03 0.00 -0.16 -0.04 3.22 2.99 1v85A20 ARG 51 HD3 -0.05 -0.04 0.05 -0.04 3.22 3.13 1v85A20 LEU 52 H -0.01 0.10 -0.48 -0.55 8.37 7.44 1v85A20 LEU 52 HA -0.04 0.03 0.45 -0.75 4.35 4.04 1v85A20 LEU 52 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.64 1v85A20 LEU 52 HB3 -0.00 0.09 0.08 -0.04 1.64 1.77 1v85A20 LEU 52 HG -0.06 0.01 -0.18 -0.04 1.64 1.37 1v85A20 LEU 52 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1v85A20 LEU 52 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1v85A20 LEU 53 H -0.02 0.57 -0.12 -0.55 8.37 8.26 1v85A20 LEU 53 HA -0.03 -0.02 0.27 -0.75 4.35 3.81 1v85A20 LEU 53 HB2 0.12 -0.05 -0.12 -0.04 1.64 1.55 1v85A20 LEU 53 HB3 -0.07 0.07 0.10 -0.04 1.64 1.70 1v85A20 LEU 53 HG 0.02 0.07 -0.29 -0.04 1.64 1.40 1v85A20 LEU 53 HD13 0.47 -0.01 -0.10 -0.04 0.93 1.25 1v85A20 LEU 53 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1v85A20 LEU 54 H -0.13 0.50 -0.14 -0.55 8.37 8.04 1v85A20 LEU 54 HA -0.12 0.02 0.27 -0.75 4.35 3.77 1v85A20 LEU 54 HB2 -0.13 0.08 0.06 -0.04 1.64 1.61 1v85A20 LEU 54 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.41 1v85A20 LEU 54 HG -0.32 0.01 -0.16 -0.04 1.64 1.13 1v85A20 LEU 54 HD13 -0.22 -0.05 -0.06 -0.04 0.93 0.55 1v85A20 LEU 54 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.56 1v85A20 THR 55 H -0.08 0.30 -0.23 -0.55 8.28 7.71 1v85A20 THR 55 HA -0.06 -0.06 0.31 -0.75 4.39 3.83 1v85A20 THR 55 HB -0.06 -0.10 0.03 -0.04 4.32 4.14 1v85A20 THR 55 HG23 -0.05 -0.03 0.08 -0.04 1.22 1.18 1v85A20 LEU 56 H -0.14 0.47 -0.28 -0.55 8.37 7.87 1v85A20 LEU 56 HA -0.25 -0.18 0.37 -0.75 4.35 3.54 1v85A20 LEU 56 HB2 -0.44 0.31 0.14 -0.04 1.64 1.60 1v85A20 LEU 56 HB3 -1.28 -0.13 -0.07 -0.04 1.64 0.11 1v85A20 LEU 56 HG -0.21 0.27 0.02 -0.04 1.64 1.68 1v85A20 LEU 56 HD13 -0.48 -0.05 -0.16 -0.04 0.93 0.21 1v85A20 LEU 56 HD23 -0.16 -0.04 -0.05 -0.04 0.89 0.60 1v85A20 THR 57 H -0.20 -0.05 0.23 -0.55 8.28 7.72 1v85A20 THR 57 HA 0.08 0.35 0.91 -0.75 4.39 4.98 1v85A20 THR 57 HB 0.04 -0.13 0.18 -0.04 4.32 4.37 1v85A20 THR 57 HG23 -0.02 0.13 -0.03 -0.04 1.22 1.26 1v85A20 GLU 58 H 0.14 0.23 0.13 -0.55 8.60 8.55 1v85A20 GLU 58 HA 0.30 0.08 0.32 -0.75 4.29 4.24 1v85A20 GLU 58 HB2 0.09 0.05 0.14 -0.04 2.09 2.34 1v85A20 GLU 58 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 1v85A20 GLU 58 HG2 0.07 0.01 -0.09 -0.04 2.34 2.30 1v85A20 GLU 58 HG3 0.08 -0.01 0.04 -0.04 2.34 2.40 1v85A20 GLU 59 H 0.07 0.04 -0.38 -0.55 8.60 7.78 1v85A20 GLU 59 HA 0.07 0.10 0.40 -0.75 4.29 4.11 1v85A20 GLU 59 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1v85A20 GLU 59 HB3 0.02 0.08 -0.03 -0.04 1.99 2.03 1v85A20 GLU 59 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 1v85A20 GLU 59 HG3 0.03 0.04 -0.02 -0.04 2.34 2.35 1v85A20 GLU 60 H -0.01 0.04 0.01 -0.55 8.60 8.10 1v85A20 GLU 60 HA 0.02 0.04 0.32 -0.75 4.29 3.92 1v85A20 GLU 60 HB2 -0.23 -0.12 0.19 -0.04 2.09 1.89 1v85A20 GLU 60 HB3 -0.08 0.10 0.01 -0.04 1.99 1.98 1v85A20 GLU 60 HG2 -0.04 -0.08 0.12 -0.04 2.34 2.30 1v85A20 GLU 60 HG3 -0.09 0.07 0.06 -0.04 2.34 2.35 1v85A20 PHE 61 H 0.00 0.48 -0.57 -0.55 8.34 7.70 1v85A20 PHE 61 HA 0.11 0.01 0.33 -0.75 4.62 4.32 1v85A20 PHE 61 HB2 0.06 0.17 0.03 -0.04 3.15 3.36 1v85A20 PHE 61 HB3 0.08 -0.08 -0.06 -0.04 3.06 2.96 1v85A20 PHE 61 HD2 -0.03 -0.06 -0.34 -0.04 7.28 6.82 1v85A20 PHE 61 HE2 -0.02 0.03 -0.20 -0.04 7.38 7.15 1v85A20 PHE 61 HZ 0.05 0.08 -0.14 -0.04 7.32 7.27 1v85A20 SER 62 H 0.21 0.52 -0.00 -0.55 8.46 8.64 1v85A20 SER 62 HA 0.15 0.05 0.37 -0.75 4.49 4.30 1v85A20 SER 62 HB2 0.10 -0.04 0.10 -0.04 3.95 4.07 1v85A20 SER 62 HB3 0.09 0.03 0.11 -0.04 3.93 4.12 1v85A20 ARG 63 H 0.14 0.37 -0.70 -0.55 8.46 7.72 1v85A20 ARG 63 HA 0.03 0.05 0.73 -0.75 4.34 4.40 1v85A20 ARG 63 HB2 0.03 0.13 0.07 -0.04 1.90 2.09 1v85A20 ARG 63 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 1v85A20 ARG 63 HG2 0.05 0.17 -0.44 -0.04 1.67 1.41 1v85A20 ARG 63 HG3 0.01 -0.08 -0.18 -0.04 1.67 1.38 1v85A20 ARG 63 HD2 0.03 0.09 -0.23 -0.04 3.22 3.06 1v85A20 ARG 63 HD3 0.02 -0.06 -0.15 -0.04 3.22 2.99 1v85A20 ALA 64 H -0.03 0.10 0.11 -0.55 8.40 8.04 1v85A20 ALA 64 HA -0.08 -0.00 -0.01 -0.75 4.34 3.49 1v85A20 ALA 64 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1v85A20 PRO 65 HA -0.11 0.05 0.33 -0.51 4.44 4.20 1v85A20 PRO 65 HB2 -0.06 0.05 -0.05 -0.04 2.28 2.18 1v85A20 PRO 65 HB3 -0.10 0.02 0.09 -0.04 2.02 1.99 1v85A20 PRO 65 HG2 -0.44 0.03 0.08 -0.04 2.03 1.67 1v85A20 PRO 65 HG3 -0.18 0.06 0.08 -0.04 2.03 1.95 1v85A20 PRO 65 HD2 -0.96 0.16 0.32 -0.04 3.68 3.16 1v85A20 PRO 65 HD3 -0.30 0.08 0.20 -0.04 3.65 3.59 1v85A20 TYR 66 H -0.91 0.26 -0.04 -0.55 8.29 7.05 1v85A20 TYR 66 HA 0.10 -0.04 0.32 -0.75 4.56 4.19 1v85A20 TYR 66 HB2 0.11 0.39 0.12 -0.04 3.06 3.64 1v85A20 TYR 66 HB3 0.17 -0.12 0.09 -0.04 2.98 3.07 1v85A20 TYR 66 HD2 -0.01 0.16 -0.03 -0.04 7.15 7.23 1v85A20 TYR 66 HE2 -0.11 -0.02 -0.06 -0.04 6.85 6.63 1v85A20 THR 67 H 0.08 0.39 -1.03 -0.55 8.28 7.17 1v85A20 THR 67 HA 0.08 0.23 -0.38 -0.75 4.39 3.58 1v85A20 THR 67 HB 0.02 -0.14 -0.17 -0.04 4.32 3.99 1v85A20 THR 67 HG23 0.05 0.03 -0.26 -0.04 1.22 1.01 1v85A20 ILE 68 H 0.23 0.47 -0.56 -0.55 8.25 7.84 1v85A20 ILE 68 HA 0.16 0.03 0.35 -0.75 4.18 3.97 1v85A20 ILE 68 HB 0.18 -0.03 -0.12 -0.04 1.89 1.88 1v85A20 ILE 68 HG12 0.24 -0.01 -0.01 -0.04 1.49 1.67 1v85A20 ILE 68 HG13 0.33 0.28 -0.01 -0.04 1.21 1.78 1v85A20 ILE 68 HG23 0.00 -0.12 -0.08 -0.04 0.93 0.70 1v85A20 ILE 68 HD13 0.34 -0.05 -0.07 -0.04 0.88 1.06 1v85A20 GLU 69 H 0.08 0.30 0.38 -0.55 8.60 8.81 1v85A20 GLU 69 HA 0.04 0.09 0.50 -0.75 4.29 4.16 1v85A20 GLU 69 HB2 0.03 -0.04 0.22 -0.04 2.09 2.25 1v85A20 GLU 69 HB3 0.02 -0.07 0.22 -0.04 1.99 2.12 1v85A20 GLU 69 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1v85A20 GLU 69 HG3 0.04 0.22 0.21 -0.04 2.34 2.77 1v85A20 ASN 70 H 0.03 0.57 -0.87 -0.55 8.53 7.72 1v85A20 ASN 70 HA -0.02 0.08 0.63 -0.75 4.76 4.71 1v85A20 ASN 70 HB2 0.02 0.12 -0.35 -0.04 2.88 2.63 1v85A20 ASN 70 HB3 -0.06 -0.09 -0.02 -0.04 2.79 2.57 1v85A20 ASN 70 HD21 -0.14 -0.39 -0.31 -0.04 7.03 6.14 1v85A20 ASN 70 HD22 -0.12 0.08 -0.03 -0.04 7.74 7.63 1v85A20 SER 71 H -0.03 0.23 0.09 -0.55 8.46 8.21 1v85A20 SER 71 HA -0.03 0.15 0.44 -0.75 4.49 4.30 1v85A20 SER 71 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 1v85A20 SER 71 HB3 -0.04 -0.05 0.15 -0.04 3.93 3.95 1v85A20 SER 72 H -0.08 0.15 -0.01 -0.55 8.46 7.97 1v85A20 SER 72 HA -0.11 0.07 0.31 -0.75 4.49 4.00 1v85A20 SER 72 HB2 -0.11 0.01 0.10 -0.04 3.95 3.91 1v85A20 SER 72 HB3 -0.25 0.03 -0.06 -0.04 3.93 3.60 1v85A20 HIS 73 H -0.21 0.07 -0.75 -0.55 8.41 6.98 1v85A20 HIS 73 HA -0.93 0.03 0.38 -0.75 4.63 3.35 1v85A20 HIS 73 HB2 -0.64 -0.06 -0.01 -0.04 3.26 2.52 1v85A20 HIS 73 HB3 -0.40 0.20 0.06 -0.04 3.20 3.01 1v85A20 HIS 73 HD2 -1.95 -0.05 -0.11 -0.04 6.97 4.82 1v85A20 HIS 73 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.65 1v85A20 ARG 74 H -0.13 0.39 0.07 -0.55 8.46 8.24 1v85A20 ARG 74 HA -0.33 0.03 0.42 -0.75 4.34 3.70 1v85A20 ARG 74 HB2 -0.05 0.03 0.23 -0.04 1.90 2.07 1v85A20 ARG 74 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.67 1v85A20 ARG 74 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.57 1v85A20 ARG 74 HG3 0.02 0.10 0.04 -0.04 1.67 1.79 1v85A20 ARG 74 HD2 0.09 -0.12 0.08 -0.04 3.22 3.24 1v85A20 ARG 74 HD3 0.18 0.08 0.06 -0.04 3.22 3.50 1v85A20 ARG 75 H -0.12 0.67 -0.15 -0.55 8.46 8.30 1v85A20 ARG 75 HA -0.04 -0.01 0.35 -0.75 4.34 3.89 1v85A20 ARG 75 HB2 -0.05 -0.05 -0.02 -0.04 1.90 1.74 1v85A20 ARG 75 HB3 -0.07 0.10 0.05 -0.04 1.80 1.83 1v85A20 ARG 75 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 1v85A20 ARG 75 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 1v85A20 ARG 75 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.07 1v85A20 ARG 75 HD3 -0.01 0.03 -0.62 -0.04 3.22 2.58 1v85A20 VAL 76 H -0.14 0.49 -0.22 -0.55 8.24 7.81 1v85A20 VAL 76 HA 0.00 0.02 0.41 -0.75 4.13 3.81 1v85A20 VAL 76 HB -0.04 0.04 0.17 -0.04 2.12 2.25 1v85A20 VAL 76 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.01 1v85A20 VAL 76 HG23 0.03 -0.01 0.06 -0.04 0.95 0.98 1v85A20 ILE 77 H -0.22 0.58 0.01 -0.55 8.25 8.07 1v85A20 ILE 77 HA 0.07 -0.01 0.34 -0.75 4.18 3.83 1v85A20 ILE 77 HB -0.44 0.04 0.16 -0.04 1.89 1.61 1v85A20 ILE 77 HG12 -0.07 -0.04 0.02 -0.04 1.49 1.36 1v85A20 ILE 77 HG13 -0.46 0.04 0.09 -0.04 1.21 0.84 1v85A20 ILE 77 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1v85A20 ILE 77 HD13 -0.39 -0.02 -0.09 -0.04 0.88 0.34 1v85A20 LEU 78 H -0.11 0.64 -0.11 -0.55 8.37 8.24 1v85A20 LEU 78 HA 0.09 0.06 0.37 -0.75 4.35 4.12 1v85A20 LEU 78 HB2 -0.02 0.23 0.18 -0.04 1.64 2.00 1v85A20 LEU 78 HB3 0.04 -0.03 0.01 -0.04 1.64 1.61 1v85A20 LEU 78 HG 0.15 0.06 -0.01 -0.04 1.64 1.80 1v85A20 LEU 78 HD13 -0.09 -0.04 -0.03 -0.04 0.93 0.73 1v85A20 LEU 78 HD23 0.09 -0.07 0.02 -0.04 0.89 0.89 1v85A20 THR 79 H 0.03 0.41 0.06 -0.55 8.28 8.23 1v85A20 THR 79 HA 0.05 -0.05 0.36 -0.75 4.39 3.99 1v85A20 THR 79 HB 0.04 0.10 0.21 -0.04 4.32 4.63 1v85A20 THR 79 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 1v85A20 GLU 80 H 0.14 0.64 -0.33 -0.55 8.60 8.51 1v85A20 GLU 80 HA 0.20 -0.03 0.49 -0.75 4.29 4.19 1v85A20 GLU 80 HB2 0.43 0.20 0.15 -0.04 2.09 2.84 1v85A20 GLU 80 HB3 0.62 -0.10 0.01 -0.04 1.99 2.49 1v85A20 GLU 80 HG2 0.08 -0.04 0.07 -0.04 2.34 2.41 1v85A20 GLU 80 HG3 -0.05 -0.05 0.00 -0.04 2.34 2.20 1v85A20 LEU 81 H 0.33 0.68 0.07 -0.55 8.37 8.91 1v85A20 LEU 81 HA -0.14 -0.08 0.42 -0.75 4.35 3.81 1v85A20 LEU 81 HB2 0.12 0.17 0.28 -0.04 1.64 2.16 1v85A20 LEU 81 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.47 1v85A20 LEU 81 HG -0.46 -0.04 0.02 -0.04 1.64 1.12 1v85A20 LEU 81 HD13 0.20 -0.01 -0.18 -0.04 0.93 0.90 1v85A20 LEU 81 HD23 -0.52 -0.03 -0.07 -0.04 0.89 0.23 1v85A20 GLU 82 H 0.08 0.69 -0.33 -0.55 8.60 8.50 1v85A20 GLU 82 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1v85A20 GLU 82 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 1v85A20 GLU 82 HB3 0.04 0.18 0.06 -0.04 1.99 2.23 1v85A20 GLU 82 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1v85A20 GLU 82 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 1v85A20 ARG 83 H 0.07 0.37 -0.33 -0.55 8.46 8.02 1v85A20 ARG 83 HA 0.02 0.07 0.65 -0.75 4.34 4.33 1v85A20 ARG 83 HB2 0.11 0.01 0.24 -0.04 1.90 2.21 1v85A20 ARG 83 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 1v85A20 ARG 83 HG2 0.05 -0.06 -0.01 -0.04 1.67 1.60 1v85A20 ARG 83 HG3 0.09 0.22 0.18 -0.04 1.67 2.12 1v85A20 ARG 83 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 1v85A20 ARG 83 HD3 0.07 -0.02 0.02 -0.04 3.22 3.25 1v85A20 VAL 84 H 0.09 0.45 0.16 -0.55 8.24 8.40 1v85A20 VAL 84 HA 0.05 -0.01 0.35 -0.75 4.13 3.77 1v85A20 VAL 84 HB -0.02 0.03 -0.02 -0.04 2.12 2.07 1v85A20 VAL 84 HG13 0.29 -0.03 0.02 -0.04 0.97 1.21 1v85A20 VAL 84 HG23 -0.32 -0.00 0.04 -0.04 0.95 0.63 1v85A20 ARG 85 H -0.10 0.25 -0.53 -0.55 8.46 7.52 1v85A20 ARG 85 HA -0.17 -0.07 0.52 -0.75 4.34 3.87 1v85A20 ARG 85 HB2 -0.15 -0.15 0.05 -0.04 1.90 1.61 1v85A20 ARG 85 HB3 -0.18 0.12 0.12 -0.04 1.80 1.82 1v85A20 ARG 85 HG2 -0.06 0.10 0.07 -0.04 1.67 1.74 1v85A20 ARG 85 HG3 -0.06 -0.02 -0.24 -0.04 1.67 1.30 1v85A20 ARG 85 HD2 -0.08 0.02 -0.05 -0.04 3.22 3.06 1v85A20 ARG 85 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.09 1v85A20 SER 86 H -0.04 0.17 -0.18 -0.55 8.46 7.87 1v85A20 SER 86 HA -0.03 -0.13 0.42 -0.75 4.49 3.99 1v85A20 SER 86 HB2 -0.01 -0.05 0.22 -0.04 3.95 4.07 1v85A20 SER 86 HB3 -0.01 0.11 0.34 -0.04 3.93 4.33 1v85A20 GLY 87 H -0.02 0.03 0.18 -0.55 8.43 8.08 1v85A20 GLY 87 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.82 1v85A20 GLY 87 HA3 -0.03 0.21 0.50 -0.51 4.01 4.18 1v85A20 PRO 88 HA -0.01 0.02 0.46 -0.51 4.44 4.40 1v85A20 PRO 88 HB2 -0.01 0.11 0.04 -0.04 2.28 2.39 1v85A20 PRO 88 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1v85A20 PRO 88 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.01 1v85A20 PRO 88 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1v85A20 PRO 88 HD2 -0.02 0.17 0.20 -0.04 3.68 3.99 1v85A20 PRO 88 HD3 -0.01 0.09 0.15 -0.04 3.65 3.84 1v85A20 SER 89 H -0.01 0.06 0.16 -0.55 8.46 8.13 1v85A20 SER 89 HA -0.01 0.11 0.58 -0.75 4.49 4.41 1v85A20 SER 89 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1v85A20 SER 89 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.83 1v85A20 SER 90 H -0.00 0.09 0.18 -0.55 8.46 8.19 1v85A20 SER 90 HA 0.00 0.20 0.73 -0.75 4.49 4.67 1v85A20 SER 90 HB2 0.01 0.12 0.05 -0.04 3.95 4.09 1v85A20 SER 90 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1v85A20 GLY 91 H 0.00 0.06 0.04 -0.55 8.43 7.99 1v85A20 GLY 91 HA2 0.00 0.04 0.12 -0.51 4.01 3.66 1v85A20 GLY 91 HA3 0.00 0.29 0.74 -0.51 4.01 4.53