============================================================================= 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 -7.901 -3.116 -1.705 -99.200 -91.000 HIS 32 0.900 9.825 -11.739 -3.685 -99.200 -91.000 TYR 36 0.840 1.822 -9.421 4.455 -99.200 -91.000 HIS 53 0.900 -11.156 -2.339 8.065 -99.200 -91.000 HIS 71 0.900 9.051 -0.859 10.216 -99.200 -91.000 HIS 86 0.900 -2.283 6.115 -8.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vj6A14 MET 8 H 0.01 0.06 0.05 -0.55 8.47 8.04 1vj6A14 MET 8 HA 0.00 -0.07 0.17 -0.75 4.52 3.87 1vj6A14 MET 8 HB2 0.01 0.00 -0.03 -0.04 2.15 2.08 1vj6A14 MET 8 HB3 0.00 -0.03 -0.03 -0.04 2.03 1.93 1vj6A14 MET 8 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1vj6A14 MET 8 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 1vj6A14 MET 8 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1vj6A14 LYS 9 H 0.00 0.21 -0.11 -0.55 8.42 7.97 1vj6A14 LYS 9 HA -0.01 0.14 0.64 -0.75 4.32 4.33 1vj6A14 LYS 9 HB2 0.00 0.07 -0.08 -0.04 1.87 1.81 1vj6A14 LYS 9 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 1vj6A14 LYS 9 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.38 1vj6A14 LYS 9 HG3 0.00 -0.11 -0.44 -0.04 1.46 0.87 1vj6A14 LYS 9 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.64 1vj6A14 LYS 9 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1vj6A14 LYS 9 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1vj6A14 LYS 9 HE3 0.00 0.09 -0.02 -0.04 2.99 3.02 1vj6A14 PRO 10 HA -0.04 0.03 0.71 -0.51 4.44 4.63 1vj6A14 PRO 10 HB2 -0.01 0.02 -0.23 -0.04 2.28 2.01 1vj6A14 PRO 10 HB3 -0.04 0.07 -0.03 -0.04 2.02 1.98 1vj6A14 PRO 10 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 1vj6A14 PRO 10 HG3 -0.04 0.05 -0.01 -0.04 2.03 2.00 1vj6A14 PRO 10 HD2 -0.01 0.12 0.15 -0.04 3.68 3.89 1vj6A14 PRO 10 HD3 -0.02 0.13 -0.02 -0.04 3.65 3.71 1vj6A14 GLY 11 H -0.01 0.08 0.02 -0.55 8.43 7.98 1vj6A14 GLY 11 HA2 0.04 0.12 0.02 -0.51 4.01 3.68 1vj6A14 GLY 11 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 1vj6A14 ASP 12 H 0.05 0.18 0.27 -0.55 8.40 8.35 1vj6A14 ASP 12 HA 0.05 0.11 0.68 -0.75 4.63 4.71 1vj6A14 ASP 12 HB2 0.02 0.16 -0.27 -0.04 2.71 2.57 1vj6A14 ASP 12 HB3 0.02 0.02 -0.02 -0.04 2.70 2.68 1vj6A14 THR 13 H 0.07 0.12 0.18 -0.55 8.28 8.10 1vj6A14 THR 13 HA 0.16 0.18 0.85 -0.75 4.39 4.82 1vj6A14 THR 13 HB 0.04 -0.00 0.04 -0.04 4.32 4.36 1vj6A14 THR 13 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1vj6A14 PHE 14 H 0.11 0.65 0.36 -0.55 8.34 8.91 1vj6A14 PHE 14 HA 0.01 0.11 0.56 -0.75 4.62 4.53 1vj6A14 PHE 14 HB2 0.01 -0.03 -0.02 -0.04 3.15 3.07 1vj6A14 PHE 14 HB3 0.01 0.12 0.07 -0.04 3.06 3.22 1vj6A14 PHE 14 HD2 0.00 0.04 -0.13 -0.04 7.28 7.15 1vj6A14 PHE 14 HE2 -0.00 -0.09 -0.20 -0.04 7.38 7.05 1vj6A14 PHE 14 HZ 0.01 0.02 -0.33 -0.04 7.32 6.98 1vj6A14 GLU 15 H 0.11 0.22 0.02 -0.55 8.60 8.41 1vj6A14 GLU 15 HA -0.01 0.30 0.98 -0.75 4.29 4.80 1vj6A14 GLU 15 HB2 0.05 0.01 0.17 -0.04 2.09 2.28 1vj6A14 GLU 15 HB3 0.04 0.02 0.01 -0.04 1.99 2.01 1vj6A14 GLU 15 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 1vj6A14 GLU 15 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.14 1vj6A14 VAL 16 H -0.03 0.40 0.02 -0.55 8.24 8.08 1vj6A14 VAL 16 HA 0.07 0.11 0.49 -0.75 4.13 4.05 1vj6A14 VAL 16 HB -0.05 -0.03 0.09 -0.04 2.12 2.09 1vj6A14 VAL 16 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 1vj6A14 VAL 16 HG23 0.17 -0.00 -0.06 -0.04 0.95 1.02 1vj6A14 GLU 17 H -0.01 0.29 0.21 -0.55 8.60 8.54 1vj6A14 GLU 17 HA -0.24 0.20 0.79 -0.75 4.29 4.29 1vj6A14 GLU 17 HB2 -0.94 -0.02 0.10 -0.04 2.09 1.19 1vj6A14 GLU 17 HB3 -0.11 0.00 0.07 -0.04 1.99 1.92 1vj6A14 GLU 17 HG2 -0.24 0.07 -0.24 -0.04 2.34 1.89 1vj6A14 GLU 17 HG3 -0.38 -0.02 -0.06 -0.04 2.34 1.84 1vj6A14 LEU 18 H -0.15 0.67 0.28 -0.55 8.37 8.62 1vj6A14 LEU 18 HA -0.06 0.22 0.80 -0.75 4.35 4.56 1vj6A14 LEU 18 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 1vj6A14 LEU 18 HB3 -0.04 -0.04 -0.08 -0.04 1.64 1.44 1vj6A14 LEU 18 HG -0.06 -0.05 -0.27 -0.04 1.64 1.23 1vj6A14 LEU 18 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.65 1vj6A14 LEU 18 HD23 -0.02 0.11 -0.15 -0.04 0.89 0.78 1vj6A14 ALA 19 H -0.04 0.28 0.10 -0.55 8.40 8.19 1vj6A14 ALA 19 HA -0.04 0.25 0.86 -0.75 4.34 4.65 1vj6A14 ALA 19 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 1vj6A14 LYS 20 H -0.03 0.23 0.04 -0.55 8.42 8.11 1vj6A14 LYS 20 HA -0.02 0.02 0.34 -0.75 4.32 3.91 1vj6A14 LYS 20 HB2 -0.02 -0.33 -0.26 -0.04 1.87 1.23 1vj6A14 LYS 20 HB3 -0.02 -0.04 -0.14 -0.04 1.79 1.55 1vj6A14 LYS 20 HG2 -0.02 0.13 0.00 -0.04 1.46 1.53 1vj6A14 LYS 20 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 1vj6A14 LYS 20 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1vj6A14 LYS 20 HD3 -0.01 -0.17 -0.07 -0.04 1.68 1.39 1vj6A14 LYS 20 HE2 -0.02 -0.10 -0.09 -0.04 2.99 2.75 1vj6A14 LYS 20 HE3 -0.02 0.05 -0.09 -0.04 2.99 2.89 1vj6A14 THR 21 H -0.01 0.68 0.20 -0.55 8.28 8.60 1vj6A14 THR 21 HA -0.01 0.12 0.92 -0.75 4.39 4.67 1vj6A14 THR 21 HB -0.01 0.08 -0.01 -0.04 4.32 4.34 1vj6A14 THR 21 HG23 -0.01 0.03 0.08 -0.04 1.22 1.29 1vj6A14 ASP 22 H -0.01 0.20 0.11 -0.55 8.40 8.15 1vj6A14 ASP 22 HA -0.01 0.03 0.28 -0.75 4.63 4.18 1vj6A14 ASP 22 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.70 1vj6A14 ASP 22 HB3 -0.00 0.07 0.07 -0.04 2.70 2.80 1vj6A14 GLY 23 H -0.01 0.05 -0.35 -0.55 8.43 7.57 1vj6A14 GLY 23 HA2 -0.01 0.00 0.21 -0.51 4.01 3.70 1vj6A14 GLY 23 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1vj6A14 SER 24 H -0.01 0.00 -0.29 -0.55 8.46 7.61 1vj6A14 SER 24 HA -0.01 -0.04 0.54 -0.75 4.49 4.22 1vj6A14 SER 24 HB2 -0.00 0.25 -0.14 -0.04 3.95 4.01 1vj6A14 SER 24 HB3 -0.01 0.20 -0.08 -0.04 3.93 4.01 1vj6A14 LEU 25 H -0.02 0.22 0.12 -0.55 8.37 8.14 1vj6A14 LEU 25 HA -0.02 0.12 0.61 -0.75 4.35 4.30 1vj6A14 LEU 25 HB2 -0.03 -0.10 0.11 -0.04 1.64 1.58 1vj6A14 LEU 25 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.56 1vj6A14 LEU 25 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 1vj6A14 LEU 25 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1vj6A14 LEU 25 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 1vj6A14 GLY 26 H -0.01 0.04 0.10 -0.55 8.43 8.01 1vj6A14 GLY 26 HA2 -0.00 0.17 0.16 -0.51 4.01 3.83 1vj6A14 GLY 26 HA3 -0.01 0.06 0.82 -0.51 4.01 4.37 1vj6A14 ILE 27 H -0.01 0.02 0.18 -0.55 8.25 7.89 1vj6A14 ILE 27 HA 0.01 0.29 0.95 -0.75 4.18 4.68 1vj6A14 ILE 27 HB 0.01 0.08 -0.10 -0.04 1.89 1.84 1vj6A14 ILE 27 HG12 -0.02 -0.19 0.03 -0.04 1.49 1.27 1vj6A14 ILE 27 HG13 -0.01 0.04 -0.07 -0.04 1.21 1.13 1vj6A14 ILE 27 HG23 -0.02 -0.00 -0.24 -0.04 0.93 0.63 1vj6A14 ILE 27 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.68 1vj6A14 SER 28 H 0.02 0.75 0.26 -0.55 8.46 8.94 1vj6A14 SER 28 HA 0.04 0.12 0.88 -0.75 4.49 4.78 1vj6A14 SER 28 HB2 0.04 -0.11 0.27 -0.04 3.95 4.11 1vj6A14 SER 28 HB3 0.05 0.07 -0.02 -0.04 3.93 3.99 1vj6A14 VAL 29 H 0.06 0.18 0.09 -0.55 8.24 8.03 1vj6A14 VAL 29 HA 0.07 0.20 0.64 -0.75 4.13 4.28 1vj6A14 VAL 29 HB 0.03 0.07 0.02 -0.04 2.12 2.19 1vj6A14 VAL 29 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 1vj6A14 VAL 29 HG23 -0.06 -0.00 0.07 -0.04 0.95 0.92 1vj6A14 THR 30 H 0.12 0.70 0.38 -0.55 8.28 8.93 1vj6A14 THR 30 HA 0.12 0.16 0.80 -0.75 4.39 4.72 1vj6A14 THR 30 HB 0.06 -0.00 -0.07 -0.04 4.32 4.26 1vj6A14 THR 30 HG23 0.07 0.01 -0.34 -0.04 1.22 0.93 1vj6A14 GLY 31 H 0.05 0.11 0.14 -0.55 8.43 8.18 1vj6A14 GLY 31 HA2 0.03 0.12 0.34 -0.51 4.01 4.00 1vj6A14 GLY 31 HA3 0.13 0.10 0.61 -0.51 4.01 4.34 1vj6A14 GLY 32 H 0.13 0.25 0.12 -0.55 8.43 8.37 1vj6A14 GLY 32 HA2 0.06 0.31 0.28 -0.51 4.01 4.15 1vj6A14 GLY 32 HA3 0.06 -0.07 0.64 -0.51 4.01 4.13 1vj6A14 VAL 33 H 0.00 0.77 0.25 -0.55 8.24 8.72 1vj6A14 VAL 33 HA -0.02 0.01 0.27 -0.75 4.13 3.64 1vj6A14 VAL 33 HB -0.05 0.04 0.07 -0.04 2.12 2.13 1vj6A14 VAL 33 HG13 -0.02 0.01 -0.37 -0.04 0.97 0.55 1vj6A14 VAL 33 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 1vj6A14 ASN 34 H 0.02 -0.04 -0.43 -0.55 8.53 7.53 1vj6A14 ASN 34 HA 0.00 0.14 0.47 -0.75 4.76 4.61 1vj6A14 ASN 34 HB2 0.01 0.08 0.04 -0.04 2.88 2.97 1vj6A14 ASN 34 HB3 0.02 -0.05 0.06 -0.04 2.79 2.77 1vj6A14 ASN 34 HD21 0.02 0.07 -0.10 -0.04 7.03 6.98 1vj6A14 ASN 34 HD22 0.05 0.07 -0.04 -0.04 7.74 7.78 1vj6A14 THR 35 H 0.02 0.33 -0.57 -0.55 8.28 7.51 1vj6A14 THR 35 HA -0.00 0.17 0.81 -0.75 4.39 4.61 1vj6A14 THR 35 HB 0.01 -0.07 0.04 -0.04 4.32 4.26 1vj6A14 THR 35 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1vj6A14 SER 36 H -0.00 0.19 -0.28 -0.55 8.46 7.82 1vj6A14 SER 36 HA -0.00 -0.07 0.16 -0.75 4.49 3.82 1vj6A14 SER 36 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 1vj6A14 SER 36 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 1vj6A14 VAL 37 H 0.02 -0.02 -0.15 -0.55 8.24 7.54 1vj6A14 VAL 37 HA 0.00 0.18 0.49 -0.75 4.13 4.04 1vj6A14 VAL 37 HB 0.28 0.03 -0.01 -0.04 2.12 2.38 1vj6A14 VAL 37 HG13 0.09 0.08 0.02 -0.04 0.97 1.12 1vj6A14 VAL 37 HG23 0.08 0.06 -0.40 -0.04 0.95 0.65 1vj6A14 ARG 38 H 0.12 0.10 -0.16 -0.55 8.46 7.97 1vj6A14 ARG 38 HA 0.07 0.21 0.51 -0.75 4.34 4.37 1vj6A14 ARG 38 HB2 0.11 0.08 0.05 -0.04 1.90 2.11 1vj6A14 ARG 38 HB3 0.14 -0.06 0.17 -0.04 1.80 2.01 1vj6A14 ARG 38 HG2 0.09 -0.03 -0.12 -0.04 1.67 1.57 1vj6A14 ARG 38 HG3 0.07 0.04 0.02 -0.04 1.67 1.75 1vj6A14 ARG 38 HD2 0.08 -0.02 0.01 -0.04 3.22 3.24 1vj6A14 ARG 38 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.21 1vj6A14 HIS 39 H 0.15 0.32 0.20 -0.55 8.41 8.53 1vj6A14 HIS 39 HA 0.03 0.15 0.48 -0.75 4.63 4.54 1vj6A14 HIS 39 HB2 0.02 0.10 0.05 -0.04 3.26 3.39 1vj6A14 HIS 39 HB3 0.01 -0.00 0.07 -0.04 3.20 3.24 1vj6A14 HIS 39 HD2 0.01 0.08 0.06 -0.04 6.97 7.08 1vj6A14 HIS 39 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1vj6A14 GLY 40 H -0.51 0.17 0.11 -0.55 8.43 7.64 1vj6A14 GLY 40 HA2 -0.11 -0.03 0.48 -0.51 4.01 3.84 1vj6A14 GLY 40 HA3 -0.05 0.01 0.43 -0.51 4.01 3.88 1vj6A14 GLY 41 H 0.05 0.05 0.21 -0.55 8.43 8.20 1vj6A14 GLY 41 HA2 -0.05 -0.05 0.51 -0.51 4.01 3.91 1vj6A14 GLY 41 HA3 -0.09 0.02 0.42 -0.51 4.01 3.86 1vj6A14 ILE 42 H -0.12 0.34 0.36 -0.55 8.25 8.27 1vj6A14 ILE 42 HA 0.07 0.15 0.60 -0.75 4.18 4.25 1vj6A14 ILE 42 HB -0.03 -0.05 0.08 -0.04 1.89 1.84 1vj6A14 ILE 42 HG12 -0.01 -0.10 -0.05 -0.04 1.49 1.29 1vj6A14 ILE 42 HG13 0.07 0.08 0.15 -0.04 1.21 1.47 1vj6A14 ILE 42 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.76 1vj6A14 ILE 42 HD13 0.07 0.00 -0.33 -0.04 0.88 0.57 1vj6A14 TYR 43 H 0.20 0.55 0.35 -0.55 8.29 8.83 1vj6A14 TYR 43 HA 0.01 0.11 1.03 -0.75 4.56 4.95 1vj6A14 TYR 43 HB2 0.02 -0.07 -0.14 -0.04 3.06 2.83 1vj6A14 TYR 43 HB3 0.02 0.14 -0.07 -0.04 2.98 3.04 1vj6A14 TYR 43 HD2 0.02 0.07 -0.15 -0.04 7.15 7.05 1vj6A14 TYR 43 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1vj6A14 VAL 44 H 0.12 0.61 0.17 -0.55 8.24 8.59 1vj6A14 VAL 44 HA 0.06 0.11 0.75 -0.75 4.13 4.30 1vj6A14 VAL 44 HB 0.07 -0.06 0.00 -0.04 2.12 2.10 1vj6A14 VAL 44 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.62 1vj6A14 VAL 44 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 1vj6A14 LYS 45 H 0.06 0.70 0.31 -0.55 8.42 8.94 1vj6A14 LYS 45 HA 0.05 0.15 0.82 -0.75 4.32 4.59 1vj6A14 LYS 45 HB2 0.05 -0.02 -0.02 -0.04 1.87 1.83 1vj6A14 LYS 45 HB3 0.04 -0.05 0.10 -0.04 1.79 1.85 1vj6A14 LYS 45 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.39 1vj6A14 LYS 45 HG3 0.03 -0.01 -0.18 -0.04 1.46 1.26 1vj6A14 LYS 45 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1vj6A14 LYS 45 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1vj6A14 LYS 45 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1vj6A14 LYS 45 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1vj6A14 ALA 46 H 0.04 0.23 0.23 -0.55 8.40 8.36 1vj6A14 ALA 46 HA 0.04 0.18 0.88 -0.75 4.34 4.69 1vj6A14 ALA 46 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1vj6A14 ILE 47 H 0.05 0.23 0.13 -0.55 8.25 8.11 1vj6A14 ILE 47 HA 0.01 0.12 0.85 -0.75 4.18 4.40 1vj6A14 ILE 47 HB 0.04 0.03 0.07 -0.04 1.89 1.98 1vj6A14 ILE 47 HG12 0.05 -0.05 -0.30 -0.04 1.49 1.15 1vj6A14 ILE 47 HG13 -0.03 0.03 -0.17 -0.04 1.21 1.00 1vj6A14 ILE 47 HG23 -0.07 0.04 -0.13 -0.04 0.93 0.72 1vj6A14 ILE 47 HD13 -0.02 0.02 -0.29 -0.04 0.88 0.55 1vj6A14 ILE 48 H -0.00 0.51 0.26 -0.55 8.25 8.46 1vj6A14 ILE 48 HA 0.01 0.17 0.56 -0.75 4.18 4.16 1vj6A14 ILE 48 HB -0.00 -0.16 0.18 -0.04 1.89 1.86 1vj6A14 ILE 48 HG12 0.01 0.08 -0.11 -0.04 1.49 1.43 1vj6A14 ILE 48 HG13 0.01 0.01 -0.16 -0.04 1.21 1.02 1vj6A14 ILE 48 HG23 0.00 0.02 -0.33 -0.04 0.93 0.58 1vj6A14 ILE 48 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.75 1vj6A14 PRO 49 HA 0.02 0.04 0.54 -0.51 4.44 4.52 1vj6A14 PRO 49 HB2 0.01 0.03 0.19 -0.04 2.28 2.47 1vj6A14 PRO 49 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1vj6A14 PRO 49 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 1vj6A14 PRO 49 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1vj6A14 PRO 49 HD2 0.01 0.08 0.20 -0.04 3.68 3.94 1vj6A14 PRO 49 HD3 0.02 0.33 0.28 -0.04 3.65 4.25 1vj6A14 LYS 50 H 0.00 0.18 0.23 -0.55 8.42 8.28 1vj6A14 LYS 50 HA -0.00 -0.03 0.22 -0.75 4.32 3.75 1vj6A14 LYS 50 HB2 0.00 0.16 0.10 -0.04 1.87 2.10 1vj6A14 LYS 50 HB3 0.00 0.04 0.14 -0.04 1.79 1.94 1vj6A14 LYS 50 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 1vj6A14 LYS 50 HG3 0.01 -0.12 -0.30 -0.04 1.46 1.02 1vj6A14 LYS 50 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1vj6A14 LYS 50 HD3 0.01 0.03 -0.07 -0.04 1.68 1.60 1vj6A14 LYS 50 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1vj6A14 LYS 50 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1vj6A14 GLY 51 H -0.01 0.03 -0.10 -0.55 8.43 7.80 1vj6A14 GLY 51 HA2 -0.01 0.24 0.78 -0.51 4.01 4.52 1vj6A14 GLY 51 HA3 -0.01 -0.08 0.43 -0.51 4.01 3.84 1vj6A14 ALA 52 H -0.01 0.59 0.37 -0.55 8.40 8.80 1vj6A14 ALA 52 HA -0.01 0.27 0.89 -0.75 4.34 4.73 1vj6A14 ALA 52 HB3 -0.02 -0.03 0.12 -0.04 1.41 1.44 1vj6A14 ALA 53 H -0.02 0.53 0.17 -0.55 8.40 8.53 1vj6A14 ALA 53 HA -0.02 0.11 0.34 -0.75 4.34 4.01 1vj6A14 ALA 53 HB3 -0.03 -0.01 -0.18 -0.04 1.41 1.15 1vj6A14 GLU 54 H -0.03 0.11 -0.01 -0.55 8.60 8.12 1vj6A14 GLU 54 HA -0.10 0.12 0.46 -0.75 4.29 4.01 1vj6A14 GLU 54 HB2 -0.04 0.12 0.14 -0.04 2.09 2.26 1vj6A14 GLU 54 HB3 -0.02 -0.13 0.07 -0.04 1.99 1.86 1vj6A14 GLU 54 HG2 -0.03 0.07 -0.14 -0.04 2.34 2.20 1vj6A14 GLU 54 HG3 -0.14 0.06 0.04 -0.04 2.34 2.27 1vj6A14 SER 55 H -0.02 -0.05 -0.73 -0.55 8.46 7.12 1vj6A14 SER 55 HA -0.00 0.09 0.22 -0.75 4.49 4.05 1vj6A14 SER 55 HB2 -0.01 0.15 -0.01 -0.04 3.95 4.03 1vj6A14 SER 55 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 1vj6A14 ASP 56 H 0.00 0.28 -0.54 -0.55 8.40 7.59 1vj6A14 ASP 56 HA 0.02 0.14 0.85 -0.75 4.63 4.88 1vj6A14 ASP 56 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 1vj6A14 ASP 56 HB3 0.06 -0.07 0.22 -0.04 2.70 2.88 1vj6A14 GLY 57 H 0.03 -0.01 0.12 -0.55 8.43 8.03 1vj6A14 GLY 57 HA2 -0.01 0.23 0.27 -0.51 4.01 3.98 1vj6A14 GLY 57 HA3 0.01 0.19 0.78 -0.51 4.01 4.49 1vj6A14 ARG 58 H 0.06 0.04 0.06 -0.55 8.46 8.07 1vj6A14 ARG 58 HA -0.06 0.20 0.57 -0.75 4.34 4.30 1vj6A14 ARG 58 HB2 -0.15 -0.07 0.04 -0.04 1.90 1.68 1vj6A14 ARG 58 HB3 -0.82 0.00 0.04 -0.04 1.80 0.98 1vj6A14 ARG 58 HG2 -0.20 0.05 -0.05 -0.04 1.67 1.43 1vj6A14 ARG 58 HG3 -0.08 0.00 -0.18 -0.04 1.67 1.37 1vj6A14 ARG 58 HD2 -0.08 0.06 -0.06 -0.04 3.22 3.09 1vj6A14 ARG 58 HD3 -0.02 -0.05 -0.06 -0.04 3.22 3.05 1vj6A14 ILE 59 H 0.12 -0.02 -0.04 -0.55 8.25 7.76 1vj6A14 ILE 59 HA 0.28 0.05 0.59 -0.75 4.18 4.35 1vj6A14 ILE 59 HB -0.02 0.01 -0.09 -0.04 1.89 1.75 1vj6A14 ILE 59 HG12 0.13 0.03 -0.07 -0.04 1.49 1.53 1vj6A14 ILE 59 HG13 0.20 -0.11 0.07 -0.04 1.21 1.33 1vj6A14 ILE 59 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 1vj6A14 ILE 59 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.73 1vj6A14 HIS 60 H 0.15 0.18 0.19 -0.55 8.41 8.38 1vj6A14 HIS 60 HA 0.05 0.11 0.33 -0.75 4.63 4.37 1vj6A14 HIS 60 HB2 0.04 0.03 -0.11 -0.04 3.26 3.19 1vj6A14 HIS 60 HB3 0.04 0.00 0.07 -0.04 3.20 3.27 1vj6A14 HIS 60 HD2 0.02 0.04 -0.22 -0.04 6.97 6.77 1vj6A14 HIS 60 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 1vj6A14 LYS 61 H 0.25 0.17 0.09 -0.55 8.42 8.38 1vj6A14 LYS 61 HA 0.09 -0.00 0.21 -0.75 4.32 3.87 1vj6A14 LYS 61 HB2 0.09 -0.03 0.24 -0.04 1.87 2.12 1vj6A14 LYS 61 HB3 0.07 0.20 0.14 -0.04 1.79 2.15 1vj6A14 LYS 61 HG2 0.07 -0.01 0.06 -0.04 1.46 1.54 1vj6A14 LYS 61 HG3 0.14 -0.10 0.10 -0.04 1.46 1.56 1vj6A14 LYS 61 HD2 0.07 -0.12 0.15 -0.04 1.69 1.75 1vj6A14 LYS 61 HD3 0.08 0.02 0.10 -0.04 1.68 1.84 1vj6A14 LYS 61 HE2 0.04 0.21 0.12 -0.04 2.99 3.32 1vj6A14 LYS 61 HE3 0.04 -0.03 0.06 -0.04 2.99 3.02 1vj6A14 GLY 62 H 0.10 0.28 0.32 -0.55 8.43 8.58 1vj6A14 GLY 62 HA2 0.08 0.03 0.43 -0.51 4.01 4.05 1vj6A14 GLY 62 HA3 0.09 0.10 0.72 -0.51 4.01 4.41 1vj6A14 ASP 63 H 0.12 0.35 0.20 -0.55 8.40 8.52 1vj6A14 ASP 63 HA 0.13 0.02 0.45 -0.75 4.63 4.47 1vj6A14 ASP 63 HB2 0.10 -0.05 0.13 -0.04 2.71 2.86 1vj6A14 ASP 63 HB3 0.11 0.19 0.18 -0.04 2.70 3.14 1vj6A14 ARG 64 H 0.03 0.43 0.34 -0.55 8.46 8.71 1vj6A14 ARG 64 HA -0.42 0.20 0.91 -0.75 4.34 4.28 1vj6A14 ARG 64 HB2 -0.13 0.04 0.06 -0.04 1.90 1.82 1vj6A14 ARG 64 HB3 -0.10 -0.06 0.14 -0.04 1.80 1.74 1vj6A14 ARG 64 HG2 -0.31 -0.11 -0.35 -0.04 1.67 0.87 1vj6A14 ARG 64 HG3 -1.06 0.18 -0.11 -0.04 1.67 0.64 1vj6A14 ARG 64 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 1vj6A14 ARG 64 HD3 -0.07 -0.05 -0.07 -0.04 3.22 2.99 1vj6A14 VAL 65 H -0.29 0.89 0.30 -0.55 8.24 8.59 1vj6A14 VAL 65 HA -0.16 0.12 1.05 -0.75 4.13 4.39 1vj6A14 VAL 65 HB -0.10 -0.03 -0.05 -0.04 2.12 1.89 1vj6A14 VAL 65 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.70 1vj6A14 VAL 65 HG23 -0.08 0.00 -0.31 -0.04 0.95 0.53 1vj6A14 LEU 66 H -0.12 0.56 0.29 -0.55 8.37 8.56 1vj6A14 LEU 66 HA -0.09 0.05 0.88 -0.75 4.35 4.44 1vj6A14 LEU 66 HB2 -0.04 -0.06 0.05 -0.04 1.64 1.54 1vj6A14 LEU 66 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.49 1vj6A14 LEU 66 HG -0.06 0.03 -0.07 -0.04 1.64 1.49 1vj6A14 LEU 66 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.74 1vj6A14 LEU 66 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.50 1vj6A14 ALA 67 H -0.07 0.44 0.29 -0.55 8.40 8.50 1vj6A14 ALA 67 HA -0.03 0.22 0.60 -0.75 4.34 4.37 1vj6A14 ALA 67 HB3 -0.03 -0.02 -0.33 -0.04 1.41 1.00 1vj6A14 VAL 68 H -0.02 0.72 0.24 -0.55 8.24 8.63 1vj6A14 VAL 68 HA -0.01 0.27 0.86 -0.75 4.13 4.50 1vj6A14 VAL 68 HB -0.03 -0.04 -0.31 -0.04 2.12 1.70 1vj6A14 VAL 68 HG13 -0.02 0.05 -0.14 -0.04 0.97 0.82 1vj6A14 VAL 68 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.80 1vj6A14 ASN 69 H 0.06 0.49 0.28 -0.55 8.53 8.80 1vj6A14 ASN 69 HA 0.07 0.00 0.41 -0.75 4.76 4.49 1vj6A14 ASN 69 HB2 0.01 0.16 0.14 -0.04 2.88 3.15 1vj6A14 ASN 69 HB3 0.03 0.02 0.25 -0.04 2.79 3.04 1vj6A14 ASN 69 HD21 0.13 -0.03 0.09 -0.04 7.03 7.19 1vj6A14 ASN 69 HD22 0.04 0.44 0.18 -0.04 7.74 8.36 1vj6A14 GLY 70 H -0.01 0.04 -0.40 -0.55 8.43 7.52 1vj6A14 GLY 70 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.63 1vj6A14 GLY 70 HA3 -0.03 0.17 0.70 -0.51 4.01 4.35 1vj6A14 VAL 71 H -0.01 0.53 -0.22 -0.55 8.24 7.99 1vj6A14 VAL 71 HA -0.01 0.12 0.83 -0.75 4.13 4.31 1vj6A14 VAL 71 HB -0.01 0.03 0.21 -0.04 2.12 2.32 1vj6A14 VAL 71 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1vj6A14 VAL 71 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1vj6A14 SER 72 H -0.01 0.23 0.14 -0.55 8.46 8.28 1vj6A14 SER 72 HA -0.01 0.11 0.66 -0.75 4.49 4.50 1vj6A14 SER 72 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1vj6A14 SER 72 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1vj6A14 LEU 73 H -0.01 0.65 0.34 -0.55 8.37 8.80 1vj6A14 LEU 73 HA -0.01 0.16 0.51 -0.75 4.35 4.26 1vj6A14 LEU 73 HB2 -0.03 0.10 0.21 -0.04 1.64 1.88 1vj6A14 LEU 73 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.62 1vj6A14 LEU 73 HG -0.03 0.06 -0.15 -0.04 1.64 1.47 1vj6A14 LEU 73 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1vj6A14 LEU 73 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 1vj6A14 GLU 74 H 0.03 0.28 -0.76 -0.55 8.60 7.61 1vj6A14 GLU 74 HA 0.11 -0.09 0.48 -0.75 4.29 4.04 1vj6A14 GLU 74 HB2 0.07 0.08 0.11 -0.04 2.09 2.32 1vj6A14 GLU 74 HB3 0.23 0.04 0.03 -0.04 1.99 2.24 1vj6A14 GLU 74 HG2 0.22 -0.02 -0.03 -0.04 2.34 2.48 1vj6A14 GLU 74 HG3 0.07 -0.08 -0.04 -0.04 2.34 2.25 1vj6A14 GLY 75 H -0.09 0.07 0.35 -0.55 8.43 8.21 1vj6A14 GLY 75 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.75 1vj6A14 GLY 75 HA3 -0.02 0.19 0.70 -0.51 4.01 4.36 1vj6A14 ALA 76 H -0.02 0.42 -0.18 -0.55 8.40 8.08 1vj6A14 ALA 76 HA -0.01 0.09 0.63 -0.75 4.34 4.29 1vj6A14 ALA 76 HB3 -0.02 0.03 -0.17 -0.04 1.41 1.21 1vj6A14 THR 77 H -0.01 0.04 0.14 -0.55 8.28 7.90 1vj6A14 THR 77 HA 0.02 0.01 0.69 -0.75 4.39 4.36 1vj6A14 THR 77 HB 0.04 -0.03 0.24 -0.04 4.32 4.53 1vj6A14 THR 77 HG23 0.01 0.08 0.00 -0.04 1.22 1.27 1vj6A14 HIS 78 H 0.11 0.17 0.17 -0.55 8.41 8.31 1vj6A14 HIS 78 HA 0.01 0.21 0.63 -0.75 4.63 4.73 1vj6A14 HIS 78 HB2 0.01 0.15 0.14 -0.04 3.26 3.52 1vj6A14 HIS 78 HB3 0.00 -0.08 0.15 -0.04 3.20 3.24 1vj6A14 HIS 78 HD2 0.02 0.09 -0.05 -0.04 6.97 6.98 1vj6A14 HIS 78 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1vj6A14 LYS 79 H 0.06 0.09 0.02 -0.55 8.42 8.05 1vj6A14 LYS 79 HA -0.10 0.15 0.51 -0.75 4.32 4.13 1vj6A14 LYS 79 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1vj6A14 LYS 79 HB3 0.00 0.07 0.02 -0.04 1.79 1.85 1vj6A14 LYS 79 HG2 0.11 0.04 0.03 -0.04 1.46 1.60 1vj6A14 LYS 79 HG3 0.10 -0.03 0.07 -0.04 1.46 1.56 1vj6A14 LYS 79 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1vj6A14 LYS 79 HD3 0.05 0.05 0.02 -0.04 1.68 1.75 1vj6A14 LYS 79 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1vj6A14 LYS 79 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1vj6A14 GLN 80 H -0.02 -0.02 -0.14 -0.55 8.47 7.75 1vj6A14 GLN 80 HA -0.03 0.14 0.40 -0.75 4.36 4.12 1vj6A14 GLN 80 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1vj6A14 GLN 80 HB3 -0.02 -0.13 0.09 -0.04 2.02 1.92 1vj6A14 GLN 80 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.38 1vj6A14 GLN 80 HG3 -0.01 0.03 0.01 -0.04 2.39 2.37 1vj6A14 GLN 80 HE21 -0.01 -0.01 -0.15 -0.04 6.97 6.76 1vj6A14 GLN 80 HE22 -0.01 0.10 -0.11 -0.04 7.69 7.63 1vj6A14 ALA 81 H -0.06 0.58 -0.32 -0.55 8.40 8.05 1vj6A14 ALA 81 HA -0.05 0.05 0.51 -0.75 4.34 4.10 1vj6A14 ALA 81 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 1vj6A14 VAL 82 H -0.17 0.45 -0.24 -0.55 8.24 7.72 1vj6A14 VAL 82 HA -0.10 -0.00 0.51 -0.75 4.13 3.79 1vj6A14 VAL 82 HB -0.16 0.14 0.26 -0.04 2.12 2.32 1vj6A14 VAL 82 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1vj6A14 VAL 82 HG23 -0.29 0.02 0.10 -0.04 0.95 0.74 1vj6A14 GLU 83 H -0.06 0.65 -0.02 -0.55 8.60 8.63 1vj6A14 GLU 83 HA -0.03 -0.05 0.39 -0.75 4.29 3.84 1vj6A14 GLU 83 HB2 -0.02 0.04 0.04 -0.04 2.09 2.10 1vj6A14 GLU 83 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 1vj6A14 GLU 83 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.21 1vj6A14 GLU 83 HG3 -0.03 0.10 -0.01 -0.04 2.34 2.37 1vj6A14 THR 84 H -0.04 0.39 -0.43 -0.55 8.28 7.64 1vj6A14 THR 84 HA -0.02 0.07 0.46 -0.75 4.39 4.14 1vj6A14 THR 84 HB -0.04 0.11 0.11 -0.04 4.32 4.46 1vj6A14 THR 84 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.01 1vj6A14 LEU 85 H -0.04 0.41 -0.21 -0.55 8.37 7.98 1vj6A14 LEU 85 HA -0.03 0.05 0.54 -0.75 4.35 4.16 1vj6A14 LEU 85 HB2 -0.04 0.14 0.16 -0.04 1.64 1.86 1vj6A14 LEU 85 HB3 -0.03 -0.15 -0.04 -0.04 1.64 1.37 1vj6A14 LEU 85 HG -0.04 0.02 -0.18 -0.04 1.64 1.40 1vj6A14 LEU 85 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1vj6A14 LEU 85 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.66 1vj6A14 ARG 86 H -0.03 0.84 0.18 -0.55 8.46 8.90 1vj6A14 ARG 86 HA -0.02 0.01 0.56 -0.75 4.34 4.14 1vj6A14 ARG 86 HB2 -0.02 -0.00 0.04 -0.04 1.90 1.88 1vj6A14 ARG 86 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.73 1vj6A14 ARG 86 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1vj6A14 ARG 86 HG3 -0.03 0.05 -0.36 -0.04 1.67 1.29 1vj6A14 ARG 86 HD2 -0.02 -0.06 -0.06 -0.04 3.22 3.05 1vj6A14 ARG 86 HD3 -0.02 0.08 -0.07 -0.04 3.22 3.18 1vj6A14 ASN 87 H -0.02 0.45 -0.14 -0.55 8.53 8.28 1vj6A14 ASN 87 HA -0.01 0.09 0.45 -0.75 4.76 4.54 1vj6A14 ASN 87 HB2 -0.01 -0.12 0.11 -0.04 2.88 2.82 1vj6A14 ASN 87 HB3 -0.01 0.11 0.17 -0.04 2.79 3.02 1vj6A14 ASN 87 HD21 -0.01 0.02 0.07 -0.04 7.03 7.07 1vj6A14 ASN 87 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 1vj6A14 THR 88 H -0.01 0.38 -0.76 -0.55 8.28 7.34 1vj6A14 THR 88 HA -0.01 0.13 0.61 -0.75 4.39 4.38 1vj6A14 THR 88 HB -0.01 -0.05 -0.07 -0.04 4.32 4.15 1vj6A14 THR 88 HG23 -0.01 -0.05 -0.22 -0.04 1.22 0.90 1vj6A14 GLY 89 H 0.00 0.22 0.05 -0.55 8.43 8.15 1vj6A14 GLY 89 HA2 -0.00 0.18 0.84 -0.51 4.01 4.51 1vj6A14 GLY 89 HA3 0.00 0.03 0.43 -0.51 4.01 3.96 1vj6A14 GLN 90 H -0.01 0.28 -0.23 -0.55 8.47 7.97 1vj6A14 GLN 90 HA -0.01 0.00 0.35 -0.75 4.36 3.95 1vj6A14 GLN 90 HB2 -0.01 -0.02 -0.20 -0.04 2.15 1.88 1vj6A14 GLN 90 HB3 -0.01 0.09 0.01 -0.04 2.02 2.07 1vj6A14 GLN 90 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 1vj6A14 GLN 90 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.30 1vj6A14 GLN 90 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1vj6A14 GLN 90 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1vj6A14 VAL 91 H -0.01 0.74 0.29 -0.55 8.24 8.70 1vj6A14 VAL 91 HA -0.07 0.24 0.96 -0.75 4.13 4.50 1vj6A14 VAL 91 HB -0.01 0.05 0.17 -0.04 2.12 2.29 1vj6A14 VAL 91 HG13 -0.23 -0.04 -0.18 -0.04 0.97 0.49 1vj6A14 VAL 91 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 1vj6A14 VAL 92 H -0.11 0.68 0.24 -0.55 8.24 8.50 1vj6A14 VAL 92 HA -0.03 0.15 0.79 -0.75 4.13 4.29 1vj6A14 VAL 92 HB -0.06 -0.06 0.02 -0.04 2.12 1.98 1vj6A14 VAL 92 HG13 -0.05 -0.03 -0.20 -0.04 0.97 0.65 1vj6A14 VAL 92 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 1vj6A14 HIS 93 H 0.07 0.20 0.04 -0.55 8.41 8.17 1vj6A14 HIS 93 HA -0.03 0.35 1.13 -0.75 4.63 5.33 1vj6A14 HIS 93 HB2 -0.02 -0.18 0.20 -0.04 3.26 3.22 1vj6A14 HIS 93 HB3 -0.02 0.09 -0.04 -0.04 3.20 3.19 1vj6A14 HIS 93 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 1vj6A14 HIS 93 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 1vj6A14 LEU 94 H -0.03 0.47 0.03 -0.55 8.37 8.30 1vj6A14 LEU 94 HA -0.05 0.11 0.59 -0.75 4.35 4.24 1vj6A14 LEU 94 HB2 -0.10 -0.03 0.06 -0.04 1.64 1.54 1vj6A14 LEU 94 HB3 -0.16 -0.01 -0.13 -0.04 1.64 1.30 1vj6A14 LEU 94 HG -0.07 -0.00 -0.12 -0.04 1.64 1.41 1vj6A14 LEU 94 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.66 1vj6A14 LEU 94 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 1vj6A14 LEU 95 H -0.06 0.71 0.32 -0.55 8.37 8.79 1vj6A14 LEU 95 HA -0.09 0.23 1.03 -0.75 4.35 4.76 1vj6A14 LEU 95 HB2 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1vj6A14 LEU 95 HB3 -0.06 -0.21 0.16 -0.04 1.64 1.49 1vj6A14 LEU 95 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 1vj6A14 LEU 95 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1vj6A14 LEU 95 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.71 1vj6A14 LEU 96 H -0.30 0.77 0.35 -0.55 8.37 8.65 1vj6A14 LEU 96 HA -0.25 0.16 0.96 -0.75 4.35 4.48 1vj6A14 LEU 96 HB2 -1.55 0.05 0.15 -0.04 1.64 0.25 1vj6A14 LEU 96 HB3 -0.86 0.03 -0.11 -0.04 1.64 0.65 1vj6A14 LEU 96 HG -0.35 -0.07 -0.26 -0.04 1.64 0.92 1vj6A14 LEU 96 HD13 -0.61 0.02 -0.06 -0.04 0.93 0.24 1vj6A14 LEU 96 HD23 -0.24 0.01 -0.15 -0.04 0.89 0.46 1vj6A14 GLU 97 H -0.10 0.90 0.34 -0.55 8.60 9.19 1vj6A14 GLU 97 HA 0.08 0.09 0.70 -0.75 4.29 4.41 1vj6A14 GLU 97 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.05 1vj6A14 GLU 97 HB3 0.04 0.08 -0.17 -0.04 1.99 1.89 1vj6A14 GLU 97 HG2 0.03 0.03 -0.06 -0.04 2.34 2.31 1vj6A14 GLU 97 HG3 -0.00 -0.06 -0.09 -0.04 2.34 2.14 1vj6A14 LYS 98 H 0.25 0.50 0.02 -0.55 8.42 8.64 1vj6A14 LYS 98 HA 0.24 0.01 0.77 -0.75 4.32 4.58 1vj6A14 LYS 98 HB2 0.17 0.08 0.12 -0.04 1.87 2.19 1vj6A14 LYS 98 HB3 0.09 -0.24 0.19 -0.04 1.79 1.78 1vj6A14 LYS 98 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 1vj6A14 LYS 98 HG3 0.06 -0.11 -0.21 -0.04 1.46 1.15 1vj6A14 LYS 98 HD2 0.18 -0.12 0.11 -0.04 1.69 1.82 1vj6A14 LYS 98 HD3 -0.07 0.11 0.06 -0.04 1.68 1.74 1vj6A14 LYS 98 HE2 0.01 0.12 0.06 -0.04 2.99 3.14 1vj6A14 LYS 98 HE3 0.06 -0.16 0.05 -0.04 2.99 2.91 1vj6A14 GLY 99 H 0.12 0.09 0.13 -0.55 8.43 8.22 1vj6A14 GLY 99 HA2 0.08 0.08 0.30 -0.51 4.01 3.96 1vj6A14 GLY 99 HA3 0.08 0.00 0.32 -0.51 4.01 3.90 1vj6A14 GLN 100 H 0.05 -0.08 0.01 -0.55 8.47 7.90 1vj6A14 GLN 100 HA 0.03 0.00 -0.26 -0.75 4.36 3.38 1vj6A14 GLN 100 HB2 0.02 0.11 0.28 -0.04 2.15 2.52 1vj6A14 GLN 100 HB3 0.03 0.15 0.38 -0.04 2.02 2.54 1vj6A14 GLN 100 HG2 0.03 0.01 -0.06 -0.04 2.40 2.33 1vj6A14 GLN 100 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 1vj6A14 GLN 100 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1vj6A14 GLN 100 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1vj6A14 VAL 101 H 0.03 -0.06 0.03 -0.55 8.24 7.69 1vj6A14 VAL 101 HA 0.01 0.24 0.77 -0.75 4.13 4.39 1vj6A14 VAL 101 HB 0.03 -0.08 0.13 -0.04 2.12 2.15 1vj6A14 VAL 101 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1vj6A14 VAL 101 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 1vj6A14 PRO 102 HA -0.01 0.14 0.58 -0.51 4.44 4.63 1vj6A14 PRO 102 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 1vj6A14 PRO 102 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 1vj6A14 PRO 102 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1vj6A14 PRO 102 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 1vj6A14 PRO 102 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 1vj6A14 PRO 102 HD3 0.00 0.50 0.18 -0.04 3.65 4.28