============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 -7.738 -3.621 -1.688 -99.200 -91.000 HIS 32 0.900 12.037 -14.478 1.829 -99.200 -91.000 TYR 36 0.840 1.450 -8.999 4.677 -99.200 -91.000 HIS 53 0.900 -11.050 -4.674 7.640 -99.200 -91.000 HIS 71 0.900 9.624 -0.837 10.304 -99.200 -91.000 HIS 86 0.900 -2.426 3.832 -8.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vj6A6 MET 8 H -0.05 0.14 0.01 -0.55 8.47 8.02 1vj6A6 MET 8 HA -0.01 0.00 0.01 -0.75 4.52 3.77 1vj6A6 MET 8 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.08 1vj6A6 MET 8 HB3 -0.01 0.02 0.11 -0.04 2.03 2.11 1vj6A6 MET 8 HG2 -0.03 -0.02 -0.00 -0.04 2.63 2.54 1vj6A6 MET 8 HG3 -0.02 -0.02 0.01 -0.04 2.56 2.49 1vj6A6 MET 8 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1vj6A6 LYS 9 H -0.02 0.20 0.03 -0.55 8.42 8.08 1vj6A6 LYS 9 HA -0.00 0.23 0.82 -0.75 4.32 4.61 1vj6A6 LYS 9 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.90 1vj6A6 LYS 9 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 1vj6A6 LYS 9 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 1vj6A6 LYS 9 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.21 1vj6A6 LYS 9 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1vj6A6 LYS 9 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1vj6A6 LYS 9 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1vj6A6 LYS 9 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1vj6A6 PRO 10 HA 0.03 0.13 0.27 -0.51 4.44 4.35 1vj6A6 PRO 10 HB2 0.02 0.01 0.01 -0.04 2.28 2.27 1vj6A6 PRO 10 HB3 0.02 0.08 -0.07 -0.04 2.02 2.01 1vj6A6 PRO 10 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 1vj6A6 PRO 10 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1vj6A6 PRO 10 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1vj6A6 PRO 10 HD3 0.01 0.26 -0.11 -0.04 3.65 3.76 1vj6A6 GLY 11 H 0.04 0.29 0.32 -0.55 8.43 8.53 1vj6A6 GLY 11 HA2 0.03 0.00 0.33 -0.51 4.01 3.87 1vj6A6 GLY 11 HA3 0.03 0.11 0.62 -0.51 4.01 4.26 1vj6A6 ASP 12 H 0.05 0.38 0.02 -0.55 8.40 8.30 1vj6A6 ASP 12 HA 0.05 0.07 0.54 -0.75 4.63 4.54 1vj6A6 ASP 12 HB2 0.03 0.06 0.01 -0.04 2.71 2.78 1vj6A6 ASP 12 HB3 0.06 -0.06 0.13 -0.04 2.70 2.79 1vj6A6 THR 13 H 0.07 0.18 0.23 -0.55 8.28 8.21 1vj6A6 THR 13 HA 0.07 0.28 1.03 -0.75 4.39 5.02 1vj6A6 THR 13 HB 0.01 -0.06 -0.08 -0.04 4.32 4.15 1vj6A6 THR 13 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.12 1vj6A6 PHE 14 H -0.04 0.69 0.24 -0.55 8.34 8.67 1vj6A6 PHE 14 HA 0.02 0.15 0.93 -0.75 4.62 4.95 1vj6A6 PHE 14 HB2 0.02 -0.03 -0.07 -0.04 3.15 3.02 1vj6A6 PHE 14 HB3 0.01 0.07 -0.05 -0.04 3.06 3.05 1vj6A6 PHE 14 HD2 0.01 0.02 -0.17 -0.04 7.28 7.09 1vj6A6 PHE 14 HE2 0.01 -0.05 -0.37 -0.04 7.38 6.93 1vj6A6 PHE 14 HZ 0.02 0.08 -0.23 -0.04 7.32 7.15 1vj6A6 GLU 15 H 0.13 0.24 0.01 -0.55 8.60 8.44 1vj6A6 GLU 15 HA 0.07 0.18 0.87 -0.75 4.29 4.66 1vj6A6 GLU 15 HB2 0.17 0.02 0.17 -0.04 2.09 2.40 1vj6A6 GLU 15 HB3 0.11 -0.01 -0.00 -0.04 1.99 2.05 1vj6A6 GLU 15 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.14 1vj6A6 GLU 15 HG3 0.04 0.03 -0.08 -0.04 2.34 2.28 1vj6A6 VAL 16 H 0.08 0.56 0.14 -0.55 8.24 8.47 1vj6A6 VAL 16 HA 0.06 0.09 0.53 -0.75 4.13 4.06 1vj6A6 VAL 16 HB 0.05 -0.02 0.15 -0.04 2.12 2.27 1vj6A6 VAL 16 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1vj6A6 VAL 16 HG23 0.27 0.01 -0.06 -0.04 0.95 1.13 1vj6A6 GLU 17 H -0.08 0.28 0.20 -0.55 8.60 8.45 1vj6A6 GLU 17 HA -0.10 0.16 0.91 -0.75 4.29 4.50 1vj6A6 GLU 17 HB2 -0.20 -0.01 -0.04 -0.04 2.09 1.80 1vj6A6 GLU 17 HB3 -0.75 -0.00 -0.04 -0.04 1.99 1.15 1vj6A6 GLU 17 HG2 -0.26 0.00 -0.03 -0.04 2.34 2.01 1vj6A6 GLU 17 HG3 -0.27 0.02 0.04 -0.04 2.34 2.09 1vj6A6 LEU 18 H -0.02 0.68 0.24 -0.55 8.37 8.73 1vj6A6 LEU 18 HA -0.01 0.21 0.84 -0.75 4.35 4.64 1vj6A6 LEU 18 HB2 0.01 -0.00 -0.00 -0.04 1.64 1.60 1vj6A6 LEU 18 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.47 1vj6A6 LEU 18 HG 0.01 -0.02 -0.25 -0.04 1.64 1.33 1vj6A6 LEU 18 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 1vj6A6 LEU 18 HD23 0.02 0.09 -0.19 -0.04 0.89 0.77 1vj6A6 ALA 19 H -0.00 0.25 0.09 -0.55 8.40 8.19 1vj6A6 ALA 19 HA -0.00 0.34 0.99 -0.75 4.34 4.92 1vj6A6 ALA 19 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1vj6A6 LYS 20 H 0.00 0.35 0.05 -0.55 8.42 8.27 1vj6A6 LYS 20 HA 0.01 0.03 0.29 -0.75 4.32 3.90 1vj6A6 LYS 20 HB2 0.01 -0.26 -0.22 -0.04 1.87 1.35 1vj6A6 LYS 20 HB3 0.01 -0.05 -0.14 -0.04 1.79 1.57 1vj6A6 LYS 20 HG2 0.01 0.10 -0.02 -0.04 1.46 1.50 1vj6A6 LYS 20 HG3 0.00 -0.02 0.17 -0.04 1.46 1.58 1vj6A6 LYS 20 HD2 0.00 0.21 0.13 -0.04 1.69 1.99 1vj6A6 LYS 20 HD3 0.00 -0.27 -0.02 -0.04 1.68 1.34 1vj6A6 LYS 20 HE2 0.00 -0.15 -0.04 -0.04 2.99 2.76 1vj6A6 LYS 20 HE3 0.00 -0.03 -0.15 -0.04 2.99 2.77 1vj6A6 THR 21 H 0.01 0.63 0.20 -0.55 8.28 8.56 1vj6A6 THR 21 HA 0.00 0.11 0.86 -0.75 4.39 4.61 1vj6A6 THR 21 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1vj6A6 THR 21 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 1vj6A6 ASP 22 H 0.00 0.21 0.13 -0.55 8.40 8.19 1vj6A6 ASP 22 HA 0.00 0.04 0.28 -0.75 4.63 4.20 1vj6A6 ASP 22 HB2 0.00 0.07 0.03 -0.04 2.71 2.77 1vj6A6 ASP 22 HB3 0.00 0.01 0.16 -0.04 2.70 2.83 1vj6A6 GLY 23 H 0.00 0.11 -0.37 -0.55 8.43 7.63 1vj6A6 GLY 23 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 1vj6A6 GLY 23 HA3 0.00 0.12 0.52 -0.51 4.01 4.15 1vj6A6 SER 24 H 0.01 0.05 -0.33 -0.55 8.46 7.64 1vj6A6 SER 24 HA 0.01 -0.03 0.42 -0.75 4.49 4.14 1vj6A6 SER 24 HB2 0.01 -0.19 0.05 -0.04 3.95 3.79 1vj6A6 SER 24 HB3 0.01 0.24 -0.03 -0.04 3.93 4.11 1vj6A6 LEU 25 H 0.01 0.22 0.10 -0.55 8.37 8.16 1vj6A6 LEU 25 HA 0.01 0.14 0.61 -0.75 4.35 4.36 1vj6A6 LEU 25 HB2 0.02 -0.09 0.09 -0.04 1.64 1.62 1vj6A6 LEU 25 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 1vj6A6 LEU 25 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 1vj6A6 LEU 25 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 1vj6A6 LEU 25 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 1vj6A6 GLY 26 H 0.02 0.05 0.08 -0.55 8.43 8.04 1vj6A6 GLY 26 HA2 0.02 0.16 0.18 -0.51 4.01 3.85 1vj6A6 GLY 26 HA3 0.02 0.07 0.72 -0.51 4.01 4.31 1vj6A6 ILE 27 H 0.02 0.04 0.14 -0.55 8.25 7.90 1vj6A6 ILE 27 HA 0.03 0.33 0.88 -0.75 4.18 4.66 1vj6A6 ILE 27 HB 0.04 0.04 -0.03 -0.04 1.89 1.90 1vj6A6 ILE 27 HG12 0.03 -0.16 -0.01 -0.04 1.49 1.31 1vj6A6 ILE 27 HG13 0.03 0.04 -0.15 -0.04 1.21 1.09 1vj6A6 ILE 27 HG23 0.04 0.00 -0.22 -0.04 0.93 0.71 1vj6A6 ILE 27 HD13 0.03 0.01 -0.15 -0.04 0.88 0.73 1vj6A6 SER 28 H 0.03 0.56 0.22 -0.55 8.46 8.72 1vj6A6 SER 28 HA 0.04 0.12 0.75 -0.75 4.49 4.64 1vj6A6 SER 28 HB2 0.02 -0.28 0.29 -0.04 3.95 3.93 1vj6A6 SER 28 HB3 0.02 0.10 -0.01 -0.04 3.93 3.99 1vj6A6 VAL 29 H 0.07 0.20 0.17 -0.55 8.24 8.13 1vj6A6 VAL 29 HA 0.08 0.24 0.56 -0.75 4.13 4.25 1vj6A6 VAL 29 HB 0.10 0.02 0.00 -0.04 2.12 2.20 1vj6A6 VAL 29 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1vj6A6 VAL 29 HG23 0.16 -0.01 0.07 -0.04 0.95 1.14 1vj6A6 THR 30 H 0.10 0.74 0.31 -0.55 8.28 8.88 1vj6A6 THR 30 HA 0.02 0.09 0.71 -0.75 4.39 4.46 1vj6A6 THR 30 HB -0.01 0.06 -0.13 -0.04 4.32 4.20 1vj6A6 THR 30 HG23 0.01 0.02 -0.46 -0.04 1.22 0.75 1vj6A6 GLY 31 H -0.00 0.16 0.10 -0.55 8.43 8.14 1vj6A6 GLY 31 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 1vj6A6 GLY 31 HA3 0.01 0.13 0.13 -0.51 4.01 3.77 1vj6A6 GLY 32 H 0.08 -0.05 -0.06 -0.55 8.43 7.85 1vj6A6 GLY 32 HA2 0.11 0.56 0.65 -0.51 4.01 4.81 1vj6A6 GLY 32 HA3 0.09 -0.24 0.27 -0.51 4.01 3.62 1vj6A6 VAL 33 H 0.07 0.84 0.23 -0.55 8.24 8.83 1vj6A6 VAL 33 HA 0.10 -0.03 -0.02 -0.75 4.13 3.43 1vj6A6 VAL 33 HB 0.24 0.05 0.00 -0.04 2.12 2.37 1vj6A6 VAL 33 HG13 0.08 0.02 -0.08 -0.04 0.97 0.96 1vj6A6 VAL 33 HG23 0.08 0.02 -0.42 -0.04 0.95 0.58 1vj6A6 ASN 34 H 0.04 -0.09 -0.69 -0.55 8.53 7.25 1vj6A6 ASN 34 HA 0.02 0.12 0.24 -0.75 4.76 4.38 1vj6A6 ASN 34 HB2 0.01 0.09 -0.01 -0.04 2.88 2.94 1vj6A6 ASN 34 HB3 0.03 -0.03 0.08 -0.04 2.79 2.84 1vj6A6 ASN 34 HD21 -0.00 0.10 0.05 -0.04 7.03 7.14 1vj6A6 ASN 34 HD22 0.01 -0.01 0.08 -0.04 7.74 7.79 1vj6A6 THR 35 H -0.03 -0.00 -0.06 -0.55 8.28 7.64 1vj6A6 THR 35 HA -0.09 0.27 0.91 -0.75 4.39 4.73 1vj6A6 THR 35 HB -0.04 0.09 -0.02 -0.04 4.32 4.30 1vj6A6 THR 35 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 1vj6A6 SER 36 H -0.03 0.06 0.14 -0.55 8.46 8.08 1vj6A6 SER 36 HA -0.05 0.11 0.28 -0.75 4.49 4.08 1vj6A6 SER 36 HB2 -0.05 -0.10 0.10 -0.04 3.95 3.87 1vj6A6 SER 36 HB3 -0.06 0.10 0.03 -0.04 3.93 3.96 1vj6A6 VAL 37 H -0.03 0.04 -0.27 -0.55 8.24 7.42 1vj6A6 VAL 37 HA -0.07 0.13 0.41 -0.75 4.13 3.85 1vj6A6 VAL 37 HB 0.06 0.19 -0.04 -0.04 2.12 2.29 1vj6A6 VAL 37 HG13 -0.23 -0.03 -0.10 -0.04 0.97 0.57 1vj6A6 VAL 37 HG23 0.07 -0.05 -0.53 -0.04 0.95 0.40 1vj6A6 ARG 38 H -0.07 0.33 -0.34 -0.55 8.46 7.82 1vj6A6 ARG 38 HA -0.16 0.02 0.28 -0.75 4.34 3.74 1vj6A6 ARG 38 HB2 -0.03 -0.02 -0.13 -0.04 1.90 1.67 1vj6A6 ARG 38 HB3 0.01 0.17 0.22 -0.04 1.80 2.16 1vj6A6 ARG 38 HG2 0.03 -0.01 0.09 -0.04 1.67 1.74 1vj6A6 ARG 38 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 1vj6A6 ARG 38 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1vj6A6 ARG 38 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 1vj6A6 HIS 39 H -0.19 0.01 -0.21 -0.55 8.41 7.47 1vj6A6 HIS 39 HA 0.03 0.02 0.24 -0.75 4.63 4.17 1vj6A6 HIS 39 HB2 0.02 0.20 0.23 -0.04 3.26 3.68 1vj6A6 HIS 39 HB3 0.02 -0.14 0.10 -0.04 3.20 3.14 1vj6A6 HIS 39 HD2 0.01 0.07 -0.16 -0.04 6.97 6.85 1vj6A6 HIS 39 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1vj6A6 GLY 40 H 0.15 0.06 -0.06 -0.55 8.43 8.03 1vj6A6 GLY 40 HA2 0.12 0.14 0.33 -0.51 4.01 4.09 1vj6A6 GLY 40 HA3 0.18 0.05 0.13 -0.51 4.01 3.87 1vj6A6 GLY 41 H 0.11 0.26 -0.06 -0.55 8.43 8.19 1vj6A6 GLY 41 HA2 -0.00 -0.15 0.49 -0.51 4.01 3.84 1vj6A6 GLY 41 HA3 -0.08 0.25 0.46 -0.51 4.01 4.13 1vj6A6 ILE 42 H -0.14 0.64 0.32 -0.55 8.25 8.52 1vj6A6 ILE 42 HA 0.14 0.20 -0.07 -0.75 4.18 3.70 1vj6A6 ILE 42 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 1vj6A6 ILE 42 HG12 0.07 -0.06 -0.09 -0.04 1.49 1.36 1vj6A6 ILE 42 HG13 0.11 0.07 0.10 -0.04 1.21 1.44 1vj6A6 ILE 42 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 1vj6A6 ILE 42 HD13 0.11 -0.02 -0.41 -0.04 0.88 0.53 1vj6A6 TYR 43 H 0.23 0.71 0.25 -0.55 8.29 8.93 1vj6A6 TYR 43 HA 0.01 -0.04 0.66 -0.75 4.56 4.44 1vj6A6 TYR 43 HB2 0.01 -0.03 -0.27 -0.04 3.06 2.73 1vj6A6 TYR 43 HB3 0.02 0.08 -0.02 -0.04 2.98 3.01 1vj6A6 TYR 43 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 1vj6A6 TYR 43 HE2 0.02 0.08 -0.05 -0.04 6.85 6.86 1vj6A6 VAL 44 H 0.15 0.06 0.12 -0.55 8.24 8.03 1vj6A6 VAL 44 HA 0.07 0.12 0.61 -0.75 4.13 4.18 1vj6A6 VAL 44 HB 0.10 -0.09 0.18 -0.04 2.12 2.26 1vj6A6 VAL 44 HG13 0.04 0.05 -0.56 -0.04 0.97 0.47 1vj6A6 VAL 44 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 1vj6A6 LYS 45 H 0.04 0.71 0.29 -0.55 8.42 8.91 1vj6A6 LYS 45 HA 0.01 0.19 0.82 -0.75 4.32 4.59 1vj6A6 LYS 45 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.79 1vj6A6 LYS 45 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 1vj6A6 LYS 45 HG2 -0.02 0.02 0.04 -0.04 1.46 1.45 1vj6A6 LYS 45 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1vj6A6 LYS 45 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.50 1vj6A6 LYS 45 HD3 -0.02 0.02 -0.15 -0.04 1.68 1.49 1vj6A6 LYS 45 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1vj6A6 LYS 45 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1vj6A6 ALA 46 H 0.02 0.15 0.24 -0.55 8.40 8.25 1vj6A6 ALA 46 HA -0.01 0.21 0.90 -0.75 4.34 4.69 1vj6A6 ALA 46 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 1vj6A6 ILE 47 H -0.01 0.25 0.12 -0.55 8.25 8.07 1vj6A6 ILE 47 HA 0.02 0.11 0.87 -0.75 4.18 4.42 1vj6A6 ILE 47 HB -0.00 0.03 0.04 -0.04 1.89 1.92 1vj6A6 ILE 47 HG12 0.00 -0.04 -0.31 -0.04 1.49 1.09 1vj6A6 ILE 47 HG13 0.04 0.09 -0.22 -0.04 1.21 1.09 1vj6A6 ILE 47 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 1vj6A6 ILE 47 HD13 0.06 0.00 -0.29 -0.04 0.88 0.61 1vj6A6 ILE 48 H 0.02 0.39 0.22 -0.55 8.25 8.33 1vj6A6 ILE 48 HA 0.01 0.23 0.89 -0.75 4.18 4.56 1vj6A6 ILE 48 HB 0.01 0.13 -0.02 -0.04 1.89 1.96 1vj6A6 ILE 48 HG12 0.02 0.06 0.19 -0.04 1.49 1.71 1vj6A6 ILE 48 HG13 0.01 0.03 -0.40 -0.04 1.21 0.81 1vj6A6 ILE 48 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1vj6A6 ILE 48 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1vj6A6 PRO 49 HA 0.01 0.01 0.47 -0.51 4.44 4.42 1vj6A6 PRO 49 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1vj6A6 PRO 49 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1vj6A6 PRO 49 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 1vj6A6 PRO 49 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 1vj6A6 PRO 49 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1vj6A6 PRO 49 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 1vj6A6 LYS 50 H 0.02 0.09 0.17 -0.55 8.42 8.15 1vj6A6 LYS 50 HA 0.01 -0.05 0.27 -0.75 4.32 3.80 1vj6A6 LYS 50 HB2 0.01 0.17 0.09 -0.04 1.87 2.09 1vj6A6 LYS 50 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 1vj6A6 LYS 50 HG2 0.01 0.00 -0.04 -0.04 1.46 1.40 1vj6A6 LYS 50 HG3 0.01 -0.09 -0.23 -0.04 1.46 1.11 1vj6A6 LYS 50 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1vj6A6 LYS 50 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1vj6A6 LYS 50 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1vj6A6 LYS 50 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1vj6A6 GLY 51 H 0.02 -0.05 -0.03 -0.55 8.43 7.82 1vj6A6 GLY 51 HA2 0.01 0.26 0.82 -0.51 4.01 4.60 1vj6A6 GLY 51 HA3 0.02 -0.09 0.39 -0.51 4.01 3.81 1vj6A6 ALA 52 H 0.02 0.32 0.36 -0.55 8.40 8.56 1vj6A6 ALA 52 HA 0.01 0.21 0.63 -0.75 4.34 4.44 1vj6A6 ALA 52 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1vj6A6 ALA 53 H 0.02 0.55 0.29 -0.55 8.40 8.72 1vj6A6 ALA 53 HA 0.04 0.11 0.37 -0.75 4.34 4.11 1vj6A6 ALA 53 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.29 1vj6A6 GLU 54 H 0.04 0.09 0.02 -0.55 8.60 8.20 1vj6A6 GLU 54 HA 0.06 0.16 0.43 -0.75 4.29 4.18 1vj6A6 GLU 54 HB2 0.04 0.13 0.13 -0.04 2.09 2.34 1vj6A6 GLU 54 HB3 0.03 -0.14 0.07 -0.04 1.99 1.90 1vj6A6 GLU 54 HG2 0.03 0.07 -0.20 -0.04 2.34 2.20 1vj6A6 GLU 54 HG3 0.05 0.07 0.02 -0.04 2.34 2.44 1vj6A6 SER 55 H 0.03 -0.04 -0.64 -0.55 8.46 7.27 1vj6A6 SER 55 HA 0.02 0.11 0.22 -0.75 4.49 4.09 1vj6A6 SER 55 HB2 0.02 0.18 0.00 -0.04 3.95 4.11 1vj6A6 SER 55 HB3 0.01 0.02 0.10 -0.04 3.93 4.03 1vj6A6 ASP 56 H 0.05 0.33 -0.53 -0.55 8.40 7.70 1vj6A6 ASP 56 HA 0.03 0.15 0.84 -0.75 4.63 4.90 1vj6A6 ASP 56 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 1vj6A6 ASP 56 HB3 0.10 -0.04 0.23 -0.04 2.70 2.95 1vj6A6 GLY 57 H 0.06 -0.04 0.11 -0.55 8.43 8.01 1vj6A6 GLY 57 HA2 0.02 0.18 0.30 -0.51 4.01 4.00 1vj6A6 GLY 57 HA3 -0.02 0.16 0.74 -0.51 4.01 4.39 1vj6A6 ARG 58 H -0.02 0.03 0.03 -0.55 8.46 7.95 1vj6A6 ARG 58 HA -0.19 0.19 0.54 -0.75 4.34 4.12 1vj6A6 ARG 58 HB2 -0.51 -0.07 0.01 -0.04 1.90 1.29 1vj6A6 ARG 58 HB3 -1.05 0.02 -0.00 -0.04 1.80 0.73 1vj6A6 ARG 58 HG2 -0.32 0.05 -0.07 -0.04 1.67 1.29 1vj6A6 ARG 58 HG3 -0.19 -0.01 -0.12 -0.04 1.67 1.31 1vj6A6 ARG 58 HD2 -0.70 -0.00 -0.07 -0.04 3.22 2.40 1vj6A6 ARG 58 HD3 -0.23 0.04 -0.07 -0.04 3.22 2.93 1vj6A6 ILE 59 H 0.18 -0.11 -0.01 -0.55 8.25 7.76 1vj6A6 ILE 59 HA 0.29 0.04 0.57 -0.75 4.18 4.33 1vj6A6 ILE 59 HB 0.13 0.10 -0.06 -0.04 1.89 2.02 1vj6A6 ILE 59 HG12 0.26 0.02 -0.01 -0.04 1.49 1.72 1vj6A6 ILE 59 HG13 0.26 -0.12 0.10 -0.04 1.21 1.41 1vj6A6 ILE 59 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 1vj6A6 ILE 59 HD13 0.08 0.03 0.02 -0.04 0.88 0.96 1vj6A6 HIS 60 H 0.21 0.19 0.17 -0.55 8.41 8.45 1vj6A6 HIS 60 HA 0.05 0.14 0.65 -0.75 4.63 4.71 1vj6A6 HIS 60 HB2 0.06 0.21 -0.51 -0.04 3.26 2.98 1vj6A6 HIS 60 HB3 0.07 0.03 -0.27 -0.04 3.20 2.99 1vj6A6 HIS 60 HD2 0.03 0.07 -0.12 -0.04 6.97 6.90 1vj6A6 HIS 60 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1vj6A6 LYS 61 H -0.33 0.22 0.03 -0.55 8.42 7.78 1vj6A6 LYS 61 HA 0.02 0.00 0.46 -0.75 4.32 4.04 1vj6A6 LYS 61 HB2 -0.15 0.01 0.23 -0.04 1.87 1.92 1vj6A6 LYS 61 HB3 -0.04 0.17 0.15 -0.04 1.79 2.03 1vj6A6 LYS 61 HG2 -0.03 -0.10 -0.05 -0.04 1.46 1.24 1vj6A6 LYS 61 HG3 -0.11 -0.05 0.05 -0.04 1.46 1.30 1vj6A6 LYS 61 HD2 -0.04 0.15 0.16 -0.04 1.69 1.91 1vj6A6 LYS 61 HD3 -0.05 -0.11 0.14 -0.04 1.68 1.63 1vj6A6 LYS 61 HE2 -0.14 -0.01 0.07 -0.04 2.99 2.87 1vj6A6 LYS 61 HE3 -0.09 0.04 0.08 -0.04 2.99 2.98 1vj6A6 GLY 62 H 0.11 0.22 0.07 -0.55 8.43 8.29 1vj6A6 GLY 62 HA2 0.12 0.02 0.37 -0.51 4.01 4.01 1vj6A6 GLY 62 HA3 0.10 0.18 0.75 -0.51 4.01 4.54 1vj6A6 ASP 63 H 0.18 -0.07 0.21 -0.55 8.40 8.17 1vj6A6 ASP 63 HA 0.15 0.18 0.82 -0.75 4.63 5.02 1vj6A6 ASP 63 HB2 0.03 -0.00 0.21 -0.04 2.71 2.91 1vj6A6 ASP 63 HB3 0.13 0.01 0.18 -0.04 2.70 2.99 1vj6A6 ARG 64 H -0.08 0.18 0.21 -0.55 8.46 8.22 1vj6A6 ARG 64 HA -0.63 0.02 0.11 -0.75 4.34 3.09 1vj6A6 ARG 64 HB2 -0.15 0.25 0.40 -0.04 1.90 2.36 1vj6A6 ARG 64 HB3 -0.13 -0.07 0.09 -0.04 1.80 1.65 1vj6A6 ARG 64 HG2 -0.90 0.02 -0.07 -0.04 1.67 0.69 1vj6A6 ARG 64 HG3 -0.21 0.05 -0.05 -0.04 1.67 1.41 1vj6A6 ARG 64 HD2 -0.13 -0.05 -0.16 -0.04 3.22 2.84 1vj6A6 ARG 64 HD3 -0.22 -0.04 -0.67 -0.04 3.22 2.24 1vj6A6 VAL 65 H -0.35 0.72 0.34 -0.55 8.24 8.39 1vj6A6 VAL 65 HA -0.17 0.12 0.82 -0.75 4.13 4.14 1vj6A6 VAL 65 HB -0.11 -0.07 0.06 -0.04 2.12 1.97 1vj6A6 VAL 65 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 1vj6A6 VAL 65 HG23 -0.07 -0.02 -0.19 -0.04 0.95 0.64 1vj6A6 LEU 66 H -0.14 0.64 0.42 -0.55 8.37 8.75 1vj6A6 LEU 66 HA -0.09 0.11 1.02 -0.75 4.35 4.63 1vj6A6 LEU 66 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.58 1vj6A6 LEU 66 HB3 -0.09 0.05 -0.03 -0.04 1.64 1.53 1vj6A6 LEU 66 HG -0.09 -0.00 -0.01 -0.04 1.64 1.50 1vj6A6 LEU 66 HD13 -0.05 -0.00 -0.10 -0.04 0.93 0.74 1vj6A6 LEU 66 HD23 -0.11 0.02 -0.23 -0.04 0.89 0.53 1vj6A6 ALA 67 H -0.09 0.39 0.32 -0.55 8.40 8.47 1vj6A6 ALA 67 HA -0.05 0.21 0.63 -0.75 4.34 4.37 1vj6A6 ALA 67 HB3 -0.07 -0.00 -0.45 -0.04 1.41 0.85 1vj6A6 VAL 68 H -0.04 0.87 0.11 -0.55 8.24 8.63 1vj6A6 VAL 68 HA -0.02 0.28 1.01 -0.75 4.13 4.66 1vj6A6 VAL 68 HB -0.02 0.14 0.05 -0.04 2.12 2.26 1vj6A6 VAL 68 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1vj6A6 VAL 68 HG23 -0.02 -0.03 -0.33 -0.04 0.95 0.53 1vj6A6 ASN 69 H 0.03 0.59 0.30 -0.55 8.53 8.91 1vj6A6 ASN 69 HA 0.03 -0.01 0.39 -0.75 4.76 4.41 1vj6A6 ASN 69 HB2 0.01 0.19 0.12 -0.04 2.88 3.16 1vj6A6 ASN 69 HB3 0.01 0.02 0.29 -0.04 2.79 3.07 1vj6A6 ASN 69 HD21 0.02 -0.00 0.10 -0.04 7.03 7.11 1vj6A6 ASN 69 HD22 0.03 0.46 0.24 -0.04 7.74 8.43 1vj6A6 GLY 70 H -0.11 0.10 -0.30 -0.55 8.43 7.58 1vj6A6 GLY 70 HA2 -0.12 -0.02 0.17 -0.51 4.01 3.53 1vj6A6 GLY 70 HA3 -0.08 0.16 0.54 -0.51 4.01 4.11 1vj6A6 VAL 71 H -0.04 0.38 -0.70 -0.55 8.24 7.32 1vj6A6 VAL 71 HA -0.03 0.09 0.50 -0.75 4.13 3.93 1vj6A6 VAL 71 HB -0.02 0.07 0.19 -0.04 2.12 2.33 1vj6A6 VAL 71 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.86 1vj6A6 VAL 71 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 1vj6A6 SER 72 H -0.03 0.23 0.22 -0.55 8.46 8.33 1vj6A6 SER 72 HA -0.04 0.13 0.72 -0.75 4.49 4.54 1vj6A6 SER 72 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.94 1vj6A6 SER 72 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 1vj6A6 LEU 73 H -0.04 0.54 0.30 -0.55 8.37 8.63 1vj6A6 LEU 73 HA -0.02 0.12 0.46 -0.75 4.35 4.16 1vj6A6 LEU 73 HB2 -0.03 0.08 0.17 -0.04 1.64 1.82 1vj6A6 LEU 73 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 1vj6A6 LEU 73 HG -0.03 0.07 -0.16 -0.04 1.64 1.48 1vj6A6 LEU 73 HD13 -0.05 -0.01 -0.38 -0.04 0.93 0.45 1vj6A6 LEU 73 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1vj6A6 GLU 74 H -0.02 0.18 0.08 -0.55 8.60 8.30 1vj6A6 GLU 74 HA -0.01 0.07 0.31 -0.75 4.29 3.90 1vj6A6 GLU 74 HB2 -0.02 -0.07 -0.23 -0.04 2.09 1.72 1vj6A6 GLU 74 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.98 1vj6A6 GLU 74 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 1vj6A6 GLU 74 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 1vj6A6 GLY 75 H 0.02 -0.00 -0.11 -0.55 8.43 7.79 1vj6A6 GLY 75 HA2 0.03 -0.02 0.40 -0.51 4.01 3.90 1vj6A6 GLY 75 HA3 0.01 0.18 0.35 -0.51 4.01 4.05 1vj6A6 ALA 76 H 0.01 0.50 -0.11 -0.55 8.40 8.26 1vj6A6 ALA 76 HA 0.01 0.01 0.57 -0.75 4.34 4.18 1vj6A6 ALA 76 HB3 0.00 0.03 -0.03 -0.04 1.41 1.38 1vj6A6 THR 77 H 0.02 0.09 0.23 -0.55 8.28 8.08 1vj6A6 THR 77 HA 0.06 -0.03 0.76 -0.75 4.39 4.43 1vj6A6 THR 77 HB 0.04 0.10 0.05 -0.04 4.32 4.48 1vj6A6 THR 77 HG23 0.02 0.03 0.09 -0.04 1.22 1.33 1vj6A6 HIS 78 H 0.13 0.15 0.14 -0.55 8.41 8.29 1vj6A6 HIS 78 HA 0.02 0.11 0.32 -0.75 4.63 4.33 1vj6A6 HIS 78 HB2 0.01 -0.01 0.12 -0.04 3.26 3.34 1vj6A6 HIS 78 HB3 0.01 -0.03 0.17 -0.04 3.20 3.31 1vj6A6 HIS 78 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 1vj6A6 HIS 78 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1vj6A6 LYS 79 H -0.07 0.06 -0.09 -0.55 8.42 7.77 1vj6A6 LYS 79 HA -0.44 0.16 0.42 -0.75 4.32 3.70 1vj6A6 LYS 79 HB2 -0.12 0.03 0.09 -0.04 1.87 1.83 1vj6A6 LYS 79 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.76 1vj6A6 LYS 79 HG2 -0.07 0.03 -0.14 -0.04 1.46 1.24 1vj6A6 LYS 79 HG3 -0.11 0.03 0.05 -0.04 1.46 1.38 1vj6A6 LYS 79 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1vj6A6 LYS 79 HD3 -0.03 0.05 -0.01 -0.04 1.68 1.66 1vj6A6 LYS 79 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1vj6A6 LYS 79 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1vj6A6 GLN 80 H -0.05 -0.01 -0.10 -0.55 8.47 7.77 1vj6A6 GLN 80 HA -0.04 0.13 0.46 -0.75 4.36 4.15 1vj6A6 GLN 80 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 1vj6A6 GLN 80 HB3 -0.01 -0.21 0.17 -0.04 2.02 1.93 1vj6A6 GLN 80 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 1vj6A6 GLN 80 HG3 -0.01 0.03 0.05 -0.04 2.39 2.42 1vj6A6 GLN 80 HE21 0.00 -0.10 0.04 -0.04 6.97 6.87 1vj6A6 GLN 80 HE22 0.01 0.11 -0.01 -0.04 7.69 7.76 1vj6A6 ALA 81 H -0.02 0.70 -0.16 -0.55 8.40 8.37 1vj6A6 ALA 81 HA -0.01 0.05 0.37 -0.75 4.34 3.99 1vj6A6 ALA 81 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1vj6A6 VAL 82 H -0.09 0.43 -0.18 -0.55 8.24 7.84 1vj6A6 VAL 82 HA -0.02 -0.02 0.45 -0.75 4.13 3.78 1vj6A6 VAL 82 HB -0.14 0.17 0.22 -0.04 2.12 2.33 1vj6A6 VAL 82 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 1vj6A6 VAL 82 HG23 -0.08 0.02 0.11 -0.04 0.95 0.96 1vj6A6 GLU 83 H -0.05 0.40 -0.17 -0.55 8.60 8.23 1vj6A6 GLU 83 HA -0.02 0.01 0.54 -0.75 4.29 4.07 1vj6A6 GLU 83 HB2 -0.03 0.11 0.15 -0.04 2.09 2.29 1vj6A6 GLU 83 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 1vj6A6 GLU 83 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1vj6A6 GLU 83 HG3 -0.05 0.15 0.07 -0.04 2.34 2.47 1vj6A6 THR 84 H -0.02 0.48 -0.07 -0.55 8.28 8.12 1vj6A6 THR 84 HA -0.01 0.06 0.30 -0.75 4.39 3.99 1vj6A6 THR 84 HB -0.01 0.02 0.09 -0.04 4.32 4.38 1vj6A6 THR 84 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1vj6A6 LEU 85 H -0.01 0.40 -0.32 -0.55 8.37 7.89 1vj6A6 LEU 85 HA -0.00 0.03 0.55 -0.75 4.35 4.17 1vj6A6 LEU 85 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 1vj6A6 LEU 85 HB3 0.00 -0.13 -0.06 -0.04 1.64 1.41 1vj6A6 LEU 85 HG -0.01 0.06 -0.15 -0.04 1.64 1.51 1vj6A6 LEU 85 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.67 1vj6A6 LEU 85 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 1vj6A6 ARG 86 H -0.01 0.70 0.13 -0.55 8.46 8.72 1vj6A6 ARG 86 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1vj6A6 ARG 86 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.88 1vj6A6 ARG 86 HB3 -0.01 0.17 0.17 -0.04 1.80 2.09 1vj6A6 ARG 86 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.55 1vj6A6 ARG 86 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 1vj6A6 ARG 86 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.01 1vj6A6 ARG 86 HD3 -0.01 0.09 -0.02 -0.04 3.22 3.25 1vj6A6 ASN 87 H -0.01 0.65 -0.03 -0.55 8.53 8.59 1vj6A6 ASN 87 HA -0.00 0.10 0.40 -0.75 4.76 4.50 1vj6A6 ASN 87 HB2 -0.01 -0.07 0.16 -0.04 2.88 2.92 1vj6A6 ASN 87 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 1vj6A6 ASN 87 HD21 -0.00 0.05 0.13 -0.04 7.03 7.17 1vj6A6 ASN 87 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.66 1vj6A6 THR 88 H -0.00 0.27 -1.06 -0.55 8.28 6.94 1vj6A6 THR 88 HA 0.00 0.06 0.64 -0.75 4.39 4.34 1vj6A6 THR 88 HB 0.01 -0.12 0.01 -0.04 4.32 4.17 1vj6A6 THR 88 HG23 0.00 -0.05 -0.21 -0.04 1.22 0.92 1vj6A6 GLY 89 H 0.01 0.08 0.04 -0.55 8.43 8.01 1vj6A6 GLY 89 HA2 0.00 0.18 0.67 -0.51 4.01 4.35 1vj6A6 GLY 89 HA3 0.00 -0.12 0.44 -0.51 4.01 3.82 1vj6A6 GLN 90 H 0.00 0.01 0.17 -0.55 8.47 8.11 1vj6A6 GLN 90 HA 0.00 0.22 0.87 -0.75 4.36 4.70 1vj6A6 GLN 90 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 1vj6A6 GLN 90 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1vj6A6 GLN 90 HG2 -0.00 -0.05 -0.08 -0.04 2.40 2.22 1vj6A6 GLN 90 HG3 0.00 0.07 0.08 -0.04 2.39 2.50 1vj6A6 GLN 90 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1vj6A6 GLN 90 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1vj6A6 VAL 91 H 0.00 0.00 0.17 -0.55 8.24 7.86 1vj6A6 VAL 91 HA -0.01 0.33 0.88 -0.75 4.13 4.58 1vj6A6 VAL 91 HB 0.00 -0.04 0.14 -0.04 2.12 2.19 1vj6A6 VAL 91 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.68 1vj6A6 VAL 91 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1vj6A6 VAL 92 H 0.00 0.84 0.34 -0.55 8.24 8.88 1vj6A6 VAL 92 HA 0.03 0.13 0.80 -0.75 4.13 4.34 1vj6A6 VAL 92 HB 0.01 -0.09 0.12 -0.04 2.12 2.12 1vj6A6 VAL 92 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1vj6A6 VAL 92 HG23 0.01 0.05 -0.21 -0.04 0.95 0.76 1vj6A6 HIS 93 H 0.12 0.21 0.05 -0.55 8.41 8.24 1vj6A6 HIS 93 HA -0.01 0.28 0.96 -0.75 4.63 5.10 1vj6A6 HIS 93 HB2 -0.01 0.04 0.09 -0.04 3.26 3.34 1vj6A6 HIS 93 HB3 -0.01 -0.24 0.20 -0.04 3.20 3.11 1vj6A6 HIS 93 HD2 -0.01 0.11 -0.49 -0.04 6.97 6.53 1vj6A6 HIS 93 HE1 0.00 0.02 -0.07 -0.04 7.75 7.65 1vj6A6 LEU 94 H 0.09 0.63 0.28 -0.55 8.37 8.82 1vj6A6 LEU 94 HA -0.01 0.13 0.77 -0.75 4.35 4.49 1vj6A6 LEU 94 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 1vj6A6 LEU 94 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.44 1vj6A6 LEU 94 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 1vj6A6 LEU 94 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1vj6A6 LEU 94 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1vj6A6 LEU 95 H -0.06 0.81 0.34 -0.55 8.37 8.91 1vj6A6 LEU 95 HA -0.09 0.18 0.93 -0.75 4.35 4.62 1vj6A6 LEU 95 HB2 -0.10 -0.01 0.01 -0.04 1.64 1.50 1vj6A6 LEU 95 HB3 -0.10 -0.22 0.22 -0.04 1.64 1.50 1vj6A6 LEU 95 HG -0.10 0.00 -0.07 -0.04 1.64 1.43 1vj6A6 LEU 95 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 1vj6A6 LEU 95 HD23 -0.07 0.02 -0.17 -0.04 0.89 0.62 1vj6A6 LEU 96 H -0.34 0.72 0.30 -0.55 8.37 8.50 1vj6A6 LEU 96 HA -0.32 0.11 0.86 -0.75 4.35 4.25 1vj6A6 LEU 96 HB2 -1.77 0.09 0.16 -0.04 1.64 0.07 1vj6A6 LEU 96 HB3 -1.19 0.05 -0.03 -0.04 1.64 0.43 1vj6A6 LEU 96 HG -0.28 -0.07 -0.23 -0.04 1.64 1.02 1vj6A6 LEU 96 HD13 -0.19 0.05 0.01 -0.04 0.93 0.75 1vj6A6 LEU 96 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 1vj6A6 GLU 97 H -0.21 0.63 0.41 -0.55 8.60 8.88 1vj6A6 GLU 97 HA -0.00 0.24 0.89 -0.75 4.29 4.67 1vj6A6 GLU 97 HB2 -0.08 -0.03 -0.02 -0.04 2.09 1.92 1vj6A6 GLU 97 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 1vj6A6 GLU 97 HG2 0.02 0.03 -0.17 -0.04 2.34 2.18 1vj6A6 GLU 97 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 1vj6A6 LYS 98 H 0.16 0.55 0.15 -0.55 8.42 8.73 1vj6A6 LYS 98 HA 0.27 0.05 0.68 -0.75 4.32 4.57 1vj6A6 LYS 98 HB2 0.17 0.03 0.14 -0.04 1.87 2.16 1vj6A6 LYS 98 HB3 0.10 -0.10 0.36 -0.04 1.79 2.11 1vj6A6 LYS 98 HG2 0.02 -0.03 0.07 -0.04 1.46 1.47 1vj6A6 LYS 98 HG3 0.05 -0.05 -0.11 -0.04 1.46 1.31 1vj6A6 LYS 98 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.57 1vj6A6 LYS 98 HD3 0.06 0.04 -0.06 -0.04 1.68 1.67 1vj6A6 LYS 98 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.73 1vj6A6 LYS 98 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.81 1vj6A6 GLY 99 H 0.14 0.23 0.14 -0.55 8.43 8.39 1vj6A6 GLY 99 HA2 0.09 0.04 0.35 -0.51 4.01 3.98 1vj6A6 GLY 99 HA3 0.12 0.18 0.29 -0.51 4.01 4.09 1vj6A6 GLN 100 H 0.06 0.53 -0.04 -0.55 8.47 8.48 1vj6A6 GLN 100 HA 0.05 0.09 0.75 -0.75 4.36 4.49 1vj6A6 GLN 100 HB2 0.03 -0.06 -0.09 -0.04 2.15 1.99 1vj6A6 GLN 100 HB3 0.03 0.08 -0.04 -0.04 2.02 2.05 1vj6A6 GLN 100 HG2 0.06 -0.03 -0.45 -0.04 2.40 1.94 1vj6A6 GLN 100 HG3 0.02 -0.05 -0.10 -0.04 2.39 2.22 1vj6A6 GLN 100 HE21 0.08 0.52 0.18 -0.04 6.97 7.71 1vj6A6 GLN 100 HE22 0.07 -0.08 0.07 -0.04 7.69 7.71 1vj6A6 VAL 101 H 0.03 0.10 0.10 -0.55 8.24 7.92 1vj6A6 VAL 101 HA 0.03 0.13 0.48 -0.75 4.13 4.01 1vj6A6 VAL 101 HB 0.02 0.02 0.07 -0.04 2.12 2.19 1vj6A6 VAL 101 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1vj6A6 VAL 101 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 1vj6A6 PRO 102 HA 0.01 0.15 0.21 -0.51 4.44 4.30 1vj6A6 PRO 102 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 1vj6A6 PRO 102 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1vj6A6 PRO 102 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1vj6A6 PRO 102 HG3 0.01 0.06 0.04 -0.04 2.03 2.11 1vj6A6 PRO 102 HD2 0.02 0.09 0.17 -0.04 3.68 3.91 1vj6A6 PRO 102 HD3 0.02 0.17 0.17 -0.04 3.65 3.97