============================================================================= 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 -7.780 -3.538 -1.674 -99.200 -91.000 HIS 32 0.900 11.014 -12.593 -0.536 -99.200 -91.000 TYR 36 0.840 2.322 -9.026 4.444 -99.200 -91.000 HIS 53 0.900 -11.580 -4.130 7.091 -99.200 -91.000 HIS 71 0.900 9.011 -1.152 10.151 -99.200 -91.000 HIS 86 0.900 -1.113 6.238 -8.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vj6A31 MET 8 H -0.03 0.12 0.07 -0.55 8.47 8.08 1vj6A31 MET 8 HA -0.06 -0.10 0.19 -0.75 4.52 3.79 1vj6A31 MET 8 HB2 -0.05 -0.02 0.01 -0.04 2.15 2.05 1vj6A31 MET 8 HB3 -0.04 -0.01 0.01 -0.04 2.03 1.95 1vj6A31 MET 8 HG2 -0.03 0.01 -0.32 -0.04 2.63 2.24 1vj6A31 MET 8 HG3 -0.05 -0.02 -0.08 -0.04 2.56 2.36 1vj6A31 MET 8 HE3 -0.11 -0.00 -0.04 -0.04 2.10 1.90 1vj6A31 LYS 9 H -0.03 0.21 0.10 -0.55 8.42 8.14 1vj6A31 LYS 9 HA -0.01 0.22 0.81 -0.75 4.32 4.58 1vj6A31 LYS 9 HB2 -0.01 -0.10 -0.02 -0.04 1.87 1.70 1vj6A31 LYS 9 HB3 0.00 0.13 -0.00 -0.04 1.79 1.88 1vj6A31 LYS 9 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 1vj6A31 LYS 9 HG3 -0.02 -0.04 -0.35 -0.04 1.46 1.01 1vj6A31 LYS 9 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1vj6A31 LYS 9 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1vj6A31 LYS 9 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 1vj6A31 LYS 9 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 1vj6A31 PRO 10 HA 0.02 0.03 0.52 -0.51 4.44 4.50 1vj6A31 PRO 10 HB2 0.02 0.06 -0.15 -0.04 2.28 2.17 1vj6A31 PRO 10 HB3 0.01 0.05 -0.42 -0.04 2.02 1.62 1vj6A31 PRO 10 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1vj6A31 PRO 10 HG3 0.01 0.06 -0.01 -0.04 2.03 2.04 1vj6A31 PRO 10 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 1vj6A31 PRO 10 HD3 0.00 0.19 0.06 -0.04 3.65 3.86 1vj6A31 GLY 11 H 0.04 0.31 0.30 -0.55 8.43 8.53 1vj6A31 GLY 11 HA2 0.06 0.07 0.37 -0.51 4.01 4.00 1vj6A31 GLY 11 HA3 0.04 0.02 0.26 -0.51 4.01 3.82 1vj6A31 ASP 12 H 0.07 0.14 -0.23 -0.55 8.40 7.84 1vj6A31 ASP 12 HA 0.06 0.12 0.28 -0.75 4.63 4.33 1vj6A31 ASP 12 HB2 0.03 0.11 -0.20 -0.04 2.71 2.60 1vj6A31 ASP 12 HB3 0.04 -0.09 0.03 -0.04 2.70 2.63 1vj6A31 THR 13 H 0.08 0.15 0.24 -0.55 8.28 8.21 1vj6A31 THR 13 HA 0.12 0.34 0.87 -0.75 4.39 4.97 1vj6A31 THR 13 HB 0.05 -0.04 -0.05 -0.04 4.32 4.24 1vj6A31 THR 13 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 1vj6A31 PHE 14 H 0.10 0.67 0.37 -0.55 8.34 8.93 1vj6A31 PHE 14 HA 0.01 0.11 0.65 -0.75 4.62 4.64 1vj6A31 PHE 14 HB2 0.02 -0.04 -0.06 -0.04 3.15 3.02 1vj6A31 PHE 14 HB3 0.02 0.09 0.03 -0.04 3.06 3.16 1vj6A31 PHE 14 HD2 0.02 0.06 -0.18 -0.04 7.28 7.14 1vj6A31 PHE 14 HE2 0.03 -0.08 -0.24 -0.04 7.38 7.05 1vj6A31 PHE 14 HZ 0.05 0.02 -0.28 -0.04 7.32 7.07 1vj6A31 GLU 15 H 0.13 0.23 0.03 -0.55 8.60 8.44 1vj6A31 GLU 15 HA 0.01 0.27 0.94 -0.75 4.29 4.76 1vj6A31 GLU 15 HB2 0.05 0.02 0.16 -0.04 2.09 2.27 1vj6A31 GLU 15 HB3 0.04 -0.02 -0.04 -0.04 1.99 1.94 1vj6A31 GLU 15 HG2 0.00 -0.00 -0.12 -0.04 2.34 2.18 1vj6A31 GLU 15 HG3 0.03 0.00 -0.14 -0.04 2.34 2.19 1vj6A31 VAL 16 H -0.01 0.57 0.09 -0.55 8.24 8.35 1vj6A31 VAL 16 HA 0.08 0.10 0.57 -0.75 4.13 4.12 1vj6A31 VAL 16 HB -0.02 0.01 0.21 -0.04 2.12 2.28 1vj6A31 VAL 16 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 1vj6A31 VAL 16 HG23 0.23 -0.00 -0.09 -0.04 0.95 1.05 1vj6A31 GLU 17 H 0.03 0.24 0.19 -0.55 8.60 8.50 1vj6A31 GLU 17 HA -0.10 0.17 1.06 -0.75 4.29 4.66 1vj6A31 GLU 17 HB2 -0.37 -0.02 -0.06 -0.04 2.09 1.59 1vj6A31 GLU 17 HB3 0.05 -0.01 -0.07 -0.04 1.99 1.91 1vj6A31 GLU 17 HG2 -0.06 0.01 -0.03 -0.04 2.34 2.23 1vj6A31 GLU 17 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 1vj6A31 LEU 18 H -0.10 0.66 0.32 -0.55 8.37 8.70 1vj6A31 LEU 18 HA -0.04 0.21 0.85 -0.75 4.35 4.61 1vj6A31 LEU 18 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.55 1vj6A31 LEU 18 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 1vj6A31 LEU 18 HG -0.02 0.04 -0.24 -0.04 1.64 1.37 1vj6A31 LEU 18 HD13 -0.01 -0.04 -0.19 -0.04 0.93 0.65 1vj6A31 LEU 18 HD23 0.00 0.05 -0.26 -0.04 0.89 0.65 1vj6A31 ALA 19 H -0.03 0.23 0.10 -0.55 8.40 8.15 1vj6A31 ALA 19 HA -0.05 0.32 0.94 -0.75 4.34 4.80 1vj6A31 ALA 19 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1vj6A31 LYS 20 H -0.03 0.29 0.05 -0.55 8.42 8.17 1vj6A31 LYS 20 HA -0.02 0.04 0.33 -0.75 4.32 3.92 1vj6A31 LYS 20 HB2 -0.02 -0.26 -0.51 -0.04 1.87 1.05 1vj6A31 LYS 20 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.69 1vj6A31 LYS 20 HG2 -0.01 -0.17 -0.15 -0.04 1.46 1.09 1vj6A31 LYS 20 HG3 -0.02 0.07 -0.10 -0.04 1.46 1.37 1vj6A31 LYS 20 HD2 -0.03 0.07 0.04 -0.04 1.69 1.74 1vj6A31 LYS 20 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.65 1vj6A31 LYS 20 HE2 -0.02 -0.02 -0.26 -0.04 2.99 2.65 1vj6A31 LYS 20 HE3 -0.02 -0.10 -0.71 -0.04 2.99 2.11 1vj6A31 THR 21 H -0.01 0.64 0.20 -0.55 8.28 8.57 1vj6A31 THR 21 HA -0.01 0.13 0.77 -0.75 4.39 4.53 1vj6A31 THR 21 HB -0.01 0.03 0.08 -0.04 4.32 4.38 1vj6A31 THR 21 HG23 -0.01 0.02 0.12 -0.04 1.22 1.32 1vj6A31 ASP 22 H -0.01 0.25 0.13 -0.55 8.40 8.23 1vj6A31 ASP 22 HA -0.01 0.04 0.32 -0.75 4.63 4.22 1vj6A31 ASP 22 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.63 1vj6A31 ASP 22 HB3 -0.00 0.10 0.04 -0.04 2.70 2.79 1vj6A31 GLY 23 H -0.01 0.09 -0.22 -0.55 8.43 7.75 1vj6A31 GLY 23 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1vj6A31 GLY 23 HA3 -0.01 0.11 0.44 -0.51 4.01 4.04 1vj6A31 SER 24 H -0.01 0.01 -0.34 -0.55 8.46 7.58 1vj6A31 SER 24 HA -0.01 -0.06 0.47 -0.75 4.49 4.13 1vj6A31 SER 24 HB2 -0.00 0.29 -0.17 -0.04 3.95 4.02 1vj6A31 SER 24 HB3 -0.01 0.24 -0.12 -0.04 3.93 4.00 1vj6A31 LEU 25 H -0.01 0.20 0.09 -0.55 8.37 8.10 1vj6A31 LEU 25 HA -0.02 0.10 0.70 -0.75 4.35 4.38 1vj6A31 LEU 25 HB2 -0.01 -0.12 0.13 -0.04 1.64 1.59 1vj6A31 LEU 25 HB3 -0.02 0.06 -0.00 -0.04 1.64 1.64 1vj6A31 LEU 25 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 1vj6A31 LEU 25 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 1vj6A31 LEU 25 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.82 1vj6A31 GLY 26 H -0.01 -0.02 0.12 -0.55 8.43 7.98 1vj6A31 GLY 26 HA2 -0.00 0.12 0.14 -0.51 4.01 3.76 1vj6A31 GLY 26 HA3 -0.00 0.09 0.78 -0.51 4.01 4.37 1vj6A31 ILE 27 H -0.00 -0.02 0.16 -0.55 8.25 7.84 1vj6A31 ILE 27 HA 0.01 0.37 1.09 -0.75 4.18 4.89 1vj6A31 ILE 27 HB 0.01 0.07 -0.12 -0.04 1.89 1.81 1vj6A31 ILE 27 HG12 -0.01 -0.17 -0.00 -0.04 1.49 1.27 1vj6A31 ILE 27 HG13 -0.00 0.01 0.01 -0.04 1.21 1.18 1vj6A31 ILE 27 HG23 0.00 0.01 -0.27 -0.04 0.93 0.64 1vj6A31 ILE 27 HD13 -0.02 0.03 -0.16 -0.04 0.88 0.69 1vj6A31 SER 28 H 0.02 0.59 0.23 -0.55 8.46 8.75 1vj6A31 SER 28 HA 0.04 0.11 0.77 -0.75 4.49 4.67 1vj6A31 SER 28 HB2 0.03 -0.24 0.29 -0.04 3.95 3.99 1vj6A31 SER 28 HB3 0.04 0.08 -0.05 -0.04 3.93 3.96 1vj6A31 VAL 29 H 0.07 0.21 0.10 -0.55 8.24 8.06 1vj6A31 VAL 29 HA 0.07 0.22 0.66 -0.75 4.13 4.33 1vj6A31 VAL 29 HB 0.03 0.02 -0.03 -0.04 2.12 2.09 1vj6A31 VAL 29 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 1vj6A31 VAL 29 HG23 -0.01 0.01 0.10 -0.04 0.95 1.00 1vj6A31 THR 30 H 0.12 0.68 0.36 -0.55 8.28 8.89 1vj6A31 THR 30 HA 0.12 0.16 0.82 -0.75 4.39 4.74 1vj6A31 THR 30 HB 0.05 0.02 -0.07 -0.04 4.32 4.27 1vj6A31 THR 30 HG23 0.07 0.03 -0.31 -0.04 1.22 0.97 1vj6A31 GLY 31 H 0.05 0.14 0.12 -0.55 8.43 8.20 1vj6A31 GLY 31 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1vj6A31 GLY 31 HA3 0.18 0.08 0.53 -0.51 4.01 4.30 1vj6A31 GLY 32 H 0.26 0.28 0.24 -0.55 8.43 8.67 1vj6A31 GLY 32 HA2 0.04 0.29 0.36 -0.51 4.01 4.19 1vj6A31 GLY 32 HA3 0.05 -0.14 0.68 -0.51 4.01 4.10 1vj6A31 VAL 33 H -0.06 0.76 0.16 -0.55 8.24 8.56 1vj6A31 VAL 33 HA -0.15 -0.07 0.13 -0.75 4.13 3.28 1vj6A31 VAL 33 HB -1.08 -0.01 0.08 -0.04 2.12 1.07 1vj6A31 VAL 33 HG13 -0.07 0.04 -0.12 -0.04 0.97 0.78 1vj6A31 VAL 33 HG23 -0.17 -0.00 -0.44 -0.04 0.95 0.30 1vj6A31 ASN 34 H -0.05 -0.02 -0.82 -0.55 8.53 7.09 1vj6A31 ASN 34 HA -0.05 0.09 0.22 -0.75 4.76 4.26 1vj6A31 ASN 34 HB2 -0.01 -0.12 0.06 -0.04 2.88 2.77 1vj6A31 ASN 34 HB3 -0.00 -0.07 0.09 -0.04 2.79 2.76 1vj6A31 ASN 34 HD21 0.01 -0.05 0.04 -0.04 7.03 6.99 1vj6A31 ASN 34 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 1vj6A31 THR 35 H -0.01 0.04 -0.08 -0.55 8.28 7.68 1vj6A31 THR 35 HA 0.00 0.28 0.89 -0.75 4.39 4.81 1vj6A31 THR 35 HB 0.00 0.07 0.03 -0.04 4.32 4.38 1vj6A31 THR 35 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 1vj6A31 SER 36 H -0.01 0.13 0.13 -0.55 8.46 8.16 1vj6A31 SER 36 HA -0.01 0.11 0.20 -0.75 4.49 4.03 1vj6A31 SER 36 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 1vj6A31 SER 36 HB3 -0.03 0.07 0.05 -0.04 3.93 3.98 1vj6A31 VAL 37 H -0.01 0.09 -0.39 -0.55 8.24 7.38 1vj6A31 VAL 37 HA -0.07 0.16 0.52 -0.75 4.13 3.99 1vj6A31 VAL 37 HB 0.00 0.05 -0.02 -0.04 2.12 2.11 1vj6A31 VAL 37 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1vj6A31 VAL 37 HG23 0.08 -0.01 -0.41 -0.04 0.95 0.57 1vj6A31 ARG 38 H 0.01 0.43 -0.23 -0.55 8.46 8.12 1vj6A31 ARG 38 HA 0.04 0.05 0.26 -0.75 4.34 3.94 1vj6A31 ARG 38 HB2 0.04 0.19 0.14 -0.04 1.90 2.23 1vj6A31 ARG 38 HB3 0.04 -0.05 0.19 -0.04 1.80 1.95 1vj6A31 ARG 38 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 1vj6A31 ARG 38 HG3 0.00 0.04 -0.34 -0.04 1.67 1.33 1vj6A31 ARG 38 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1vj6A31 ARG 38 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 1vj6A31 HIS 39 H 0.04 -0.06 -0.36 -0.55 8.41 7.49 1vj6A31 HIS 39 HA 0.04 -0.01 0.33 -0.75 4.63 4.25 1vj6A31 HIS 39 HB2 0.02 0.00 -0.07 -0.04 3.26 3.17 1vj6A31 HIS 39 HB3 0.02 0.06 0.22 -0.04 3.20 3.46 1vj6A31 HIS 39 HD2 0.02 0.03 0.00 -0.04 6.97 6.97 1vj6A31 HIS 39 HE1 0.01 -0.08 0.03 -0.04 7.75 7.66 1vj6A31 GLY 40 H -0.00 0.04 -0.03 -0.55 8.43 7.89 1vj6A31 GLY 40 HA2 0.15 0.18 0.71 -0.51 4.01 4.53 1vj6A31 GLY 40 HA3 0.21 -0.05 -0.00 -0.51 4.01 3.65 1vj6A31 GLY 41 H 0.07 0.18 0.03 -0.55 8.43 8.17 1vj6A31 GLY 41 HA2 -0.08 0.11 0.59 -0.51 4.01 4.13 1vj6A31 GLY 41 HA3 -0.24 0.20 0.46 -0.51 4.01 3.92 1vj6A31 ILE 42 H -0.26 0.57 0.35 -0.55 8.25 8.36 1vj6A31 ILE 42 HA -0.00 0.11 0.98 -0.75 4.18 4.51 1vj6A31 ILE 42 HB -0.06 -0.03 -0.02 -0.04 1.89 1.74 1vj6A31 ILE 42 HG12 -0.03 -0.05 -0.08 -0.04 1.49 1.29 1vj6A31 ILE 42 HG13 0.05 0.06 0.11 -0.04 1.21 1.39 1vj6A31 ILE 42 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1vj6A31 ILE 42 HD13 0.06 0.01 -0.33 -0.04 0.88 0.58 1vj6A31 TYR 43 H 0.18 0.58 0.30 -0.55 8.29 8.80 1vj6A31 TYR 43 HA 0.00 0.18 1.06 -0.75 4.56 5.05 1vj6A31 TYR 43 HB2 0.02 -0.09 -0.20 -0.04 3.06 2.75 1vj6A31 TYR 43 HB3 0.02 0.22 -0.15 -0.04 2.98 3.03 1vj6A31 TYR 43 HD2 0.01 0.07 -0.16 -0.04 7.15 7.03 1vj6A31 TYR 43 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 1vj6A31 VAL 44 H 0.11 0.54 0.14 -0.55 8.24 8.48 1vj6A31 VAL 44 HA 0.06 0.09 0.68 -0.75 4.13 4.21 1vj6A31 VAL 44 HB 0.07 -0.08 0.14 -0.04 2.12 2.21 1vj6A31 VAL 44 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 1vj6A31 VAL 44 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 1vj6A31 LYS 45 H 0.06 0.74 0.34 -0.55 8.42 9.00 1vj6A31 LYS 45 HA 0.04 0.18 0.79 -0.75 4.32 4.58 1vj6A31 LYS 45 HB2 0.05 -0.05 -0.01 -0.04 1.87 1.81 1vj6A31 LYS 45 HB3 0.04 -0.04 0.05 -0.04 1.79 1.79 1vj6A31 LYS 45 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 1vj6A31 LYS 45 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 1vj6A31 LYS 45 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.55 1vj6A31 LYS 45 HD3 0.02 0.01 -0.33 -0.04 1.68 1.34 1vj6A31 LYS 45 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1vj6A31 LYS 45 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1vj6A31 ALA 46 H 0.03 0.18 0.23 -0.55 8.40 8.29 1vj6A31 ALA 46 HA 0.02 0.17 0.86 -0.75 4.34 4.64 1vj6A31 ALA 46 HB3 0.02 0.03 -0.06 -0.04 1.41 1.35 1vj6A31 ILE 47 H 0.01 0.23 0.13 -0.55 8.25 8.06 1vj6A31 ILE 47 HA -0.00 0.19 0.87 -0.75 4.18 4.49 1vj6A31 ILE 47 HB -0.03 0.01 0.04 -0.04 1.89 1.86 1vj6A31 ILE 47 HG12 -0.00 -0.10 -0.35 -0.04 1.49 1.00 1vj6A31 ILE 47 HG13 -0.07 0.12 -0.23 -0.04 1.21 0.98 1vj6A31 ILE 47 HG23 -0.03 0.04 -0.11 -0.04 0.93 0.79 1vj6A31 ILE 47 HD13 0.01 0.03 -0.29 -0.04 0.88 0.59 1vj6A31 ILE 48 H -0.00 0.35 0.20 -0.55 8.25 8.25 1vj6A31 ILE 48 HA -0.00 0.23 0.76 -0.75 4.18 4.42 1vj6A31 ILE 48 HB -0.00 0.09 -0.08 -0.04 1.89 1.86 1vj6A31 ILE 48 HG12 -0.00 0.15 0.21 -0.04 1.49 1.80 1vj6A31 ILE 48 HG13 -0.00 -0.23 -0.13 -0.04 1.21 0.81 1vj6A31 ILE 48 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 1vj6A31 ILE 48 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 1vj6A31 PRO 49 HA -0.01 0.14 0.63 -0.51 4.44 4.69 1vj6A31 PRO 49 HB2 -0.00 0.05 0.18 -0.04 2.28 2.47 1vj6A31 PRO 49 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1vj6A31 PRO 49 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1vj6A31 PRO 49 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1vj6A31 PRO 49 HD2 -0.00 0.07 0.15 -0.04 3.68 3.85 1vj6A31 PRO 49 HD3 -0.00 0.20 0.16 -0.04 3.65 3.96 1vj6A31 LYS 50 H -0.01 0.33 -0.31 -0.55 8.42 7.88 1vj6A31 LYS 50 HA -0.00 0.23 0.80 -0.75 4.32 4.59 1vj6A31 LYS 50 HB2 -0.00 -0.13 0.04 -0.04 1.87 1.73 1vj6A31 LYS 50 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.73 1vj6A31 LYS 50 HG2 -0.00 -0.01 -0.31 -0.04 1.46 1.10 1vj6A31 LYS 50 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1vj6A31 LYS 50 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1vj6A31 LYS 50 HD3 -0.00 0.10 0.08 -0.04 1.68 1.81 1vj6A31 LYS 50 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1vj6A31 LYS 50 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1vj6A31 GLY 51 H -0.01 0.04 0.04 -0.55 8.43 7.96 1vj6A31 GLY 51 HA2 -0.01 0.18 0.64 -0.51 4.01 4.31 1vj6A31 GLY 51 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 1vj6A31 ALA 52 H -0.01 0.21 0.18 -0.55 8.40 8.23 1vj6A31 ALA 52 HA -0.01 0.09 0.13 -0.75 4.34 3.80 1vj6A31 ALA 52 HB3 -0.01 0.04 0.16 -0.04 1.41 1.55 1vj6A31 ALA 53 H -0.01 0.65 0.15 -0.55 8.40 8.64 1vj6A31 ALA 53 HA 0.00 0.05 0.46 -0.75 4.34 4.10 1vj6A31 ALA 53 HB3 -0.00 -0.03 -0.21 -0.04 1.41 1.12 1vj6A31 GLU 54 H -0.01 0.19 -0.06 -0.55 8.60 8.17 1vj6A31 GLU 54 HA -0.03 0.08 0.58 -0.75 4.29 4.17 1vj6A31 GLU 54 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.13 1vj6A31 GLU 54 HB3 -0.01 0.12 0.09 -0.04 1.99 2.14 1vj6A31 GLU 54 HG2 -0.02 0.03 -0.19 -0.04 2.34 2.12 1vj6A31 GLU 54 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 1vj6A31 SER 55 H -0.00 0.46 -0.21 -0.55 8.46 8.16 1vj6A31 SER 55 HA 0.00 0.06 0.21 -0.75 4.49 4.00 1vj6A31 SER 55 HB2 -0.00 0.08 -0.04 -0.04 3.95 3.96 1vj6A31 SER 55 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1vj6A31 ASP 56 H 0.02 0.18 -0.58 -0.55 8.40 7.48 1vj6A31 ASP 56 HA 0.04 0.11 0.74 -0.75 4.63 4.76 1vj6A31 ASP 56 HB2 0.07 0.02 0.08 -0.04 2.71 2.83 1vj6A31 ASP 56 HB3 0.09 -0.04 0.19 -0.04 2.70 2.89 1vj6A31 GLY 57 H 0.06 0.02 0.05 -0.55 8.43 8.02 1vj6A31 GLY 57 HA2 0.01 0.14 0.27 -0.51 4.01 3.92 1vj6A31 GLY 57 HA3 0.02 0.16 0.71 -0.51 4.01 4.39 1vj6A31 ARG 58 H 0.06 0.08 0.02 -0.55 8.46 8.06 1vj6A31 ARG 58 HA 0.00 0.18 0.53 -0.75 4.34 4.30 1vj6A31 ARG 58 HB2 -0.36 -0.05 0.04 -0.04 1.90 1.49 1vj6A31 ARG 58 HB3 -0.99 -0.01 -0.00 -0.04 1.80 0.75 1vj6A31 ARG 58 HG2 -0.25 0.03 -0.02 -0.04 1.67 1.39 1vj6A31 ARG 58 HG3 -0.14 0.01 -0.11 -0.04 1.67 1.39 1vj6A31 ARG 58 HD2 -0.67 -0.02 -0.06 -0.04 3.22 2.44 1vj6A31 ARG 58 HD3 -0.24 0.03 -0.05 -0.04 3.22 2.92 1vj6A31 ILE 59 H 0.22 -0.06 -0.07 -0.55 8.25 7.79 1vj6A31 ILE 59 HA 0.33 -0.00 0.58 -0.75 4.18 4.34 1vj6A31 ILE 59 HB 0.07 0.15 0.06 -0.04 1.89 2.13 1vj6A31 ILE 59 HG12 0.19 0.01 -0.02 -0.04 1.49 1.62 1vj6A31 ILE 59 HG13 0.28 -0.15 0.09 -0.04 1.21 1.39 1vj6A31 ILE 59 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 1vj6A31 ILE 59 HD13 0.03 0.05 0.02 -0.04 0.88 0.94 1vj6A31 HIS 60 H 0.24 0.07 0.22 -0.55 8.41 8.40 1vj6A31 HIS 60 HA 0.05 0.21 0.68 -0.75 4.63 4.81 1vj6A31 HIS 60 HB2 0.06 -0.01 -0.01 -0.04 3.26 3.27 1vj6A31 HIS 60 HB3 0.04 -0.02 0.02 -0.04 3.20 3.20 1vj6A31 HIS 60 HD2 0.03 0.08 -0.55 -0.04 6.97 6.48 1vj6A31 HIS 60 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1vj6A31 LYS 61 H 0.14 0.22 0.06 -0.55 8.42 8.28 1vj6A31 LYS 61 HA 0.06 0.00 0.23 -0.75 4.32 3.87 1vj6A31 LYS 61 HB2 0.08 -0.00 0.24 -0.04 1.87 2.14 1vj6A31 LYS 61 HB3 0.05 0.32 0.21 -0.04 1.79 2.32 1vj6A31 LYS 61 HG2 0.02 -0.24 0.05 -0.04 1.46 1.25 1vj6A31 LYS 61 HG3 0.02 -0.01 0.08 -0.04 1.46 1.51 1vj6A31 LYS 61 HD2 0.02 0.08 0.15 -0.04 1.69 1.90 1vj6A31 LYS 61 HD3 0.01 0.01 0.11 -0.04 1.68 1.77 1vj6A31 LYS 61 HE2 0.04 -0.00 0.06 -0.04 2.99 3.06 1vj6A31 LYS 61 HE3 0.05 0.03 0.09 -0.04 2.99 3.12 1vj6A31 GLY 62 H 0.11 0.22 0.16 -0.55 8.43 8.37 1vj6A31 GLY 62 HA2 0.08 0.15 0.38 -0.51 4.01 4.11 1vj6A31 GLY 62 HA3 0.08 0.06 0.44 -0.51 4.01 4.08 1vj6A31 ASP 63 H 0.13 0.08 0.17 -0.55 8.40 8.23 1vj6A31 ASP 63 HA 0.14 0.07 0.51 -0.75 4.63 4.59 1vj6A31 ASP 63 HB2 0.11 -0.05 0.14 -0.04 2.71 2.87 1vj6A31 ASP 63 HB3 0.11 0.20 0.14 -0.04 2.70 3.11 1vj6A31 ARG 64 H 0.07 0.50 0.33 -0.55 8.46 8.81 1vj6A31 ARG 64 HA -0.27 0.14 0.80 -0.75 4.34 4.26 1vj6A31 ARG 64 HB2 0.12 0.04 0.02 -0.04 1.90 2.04 1vj6A31 ARG 64 HB3 0.01 0.00 0.14 -0.04 1.80 1.91 1vj6A31 ARG 64 HG2 -0.18 -0.09 -0.51 -0.04 1.67 0.85 1vj6A31 ARG 64 HG3 -0.51 0.02 -0.14 -0.04 1.67 1.00 1vj6A31 ARG 64 HD2 0.06 0.03 -0.11 -0.04 3.22 3.16 1vj6A31 ARG 64 HD3 0.00 -0.03 -0.11 -0.04 3.22 3.04 1vj6A31 VAL 65 H -0.31 0.88 0.44 -0.55 8.24 8.70 1vj6A31 VAL 65 HA -0.16 0.16 1.03 -0.75 4.13 4.40 1vj6A31 VAL 65 HB -0.14 -0.09 0.06 -0.04 2.12 1.91 1vj6A31 VAL 65 HG13 -0.10 -0.02 -0.10 -0.04 0.97 0.72 1vj6A31 VAL 65 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 1vj6A31 LEU 66 H -0.12 0.62 0.33 -0.55 8.37 8.65 1vj6A31 LEU 66 HA -0.10 0.13 0.99 -0.75 4.35 4.62 1vj6A31 LEU 66 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.57 1vj6A31 LEU 66 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 1vj6A31 LEU 66 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 1vj6A31 LEU 66 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1vj6A31 LEU 66 HD23 -0.07 0.02 -0.31 -0.04 0.89 0.49 1vj6A31 ALA 67 H -0.08 0.42 0.34 -0.55 8.40 8.53 1vj6A31 ALA 67 HA -0.04 0.21 0.73 -0.75 4.34 4.48 1vj6A31 ALA 67 HB3 -0.03 -0.01 -0.31 -0.04 1.41 1.02 1vj6A31 VAL 68 H -0.02 0.90 0.21 -0.55 8.24 8.77 1vj6A31 VAL 68 HA -0.00 0.25 1.00 -0.75 4.13 4.63 1vj6A31 VAL 68 HB -0.02 0.14 0.04 -0.04 2.12 2.25 1vj6A31 VAL 68 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 1vj6A31 VAL 68 HG23 -0.04 -0.00 -0.33 -0.04 0.95 0.53 1vj6A31 ASN 69 H 0.08 0.60 0.29 -0.55 8.53 8.96 1vj6A31 ASN 69 HA 0.23 -0.06 0.42 -0.75 4.76 4.59 1vj6A31 ASN 69 HB2 0.07 -0.04 0.01 -0.04 2.88 2.88 1vj6A31 ASN 69 HB3 0.04 0.17 0.15 -0.04 2.79 3.11 1vj6A31 ASN 69 HD21 0.03 -0.00 0.10 -0.04 7.03 7.12 1vj6A31 ASN 69 HD22 0.06 -0.05 0.12 -0.04 7.74 7.83 1vj6A31 GLY 70 H -0.02 0.06 -0.33 -0.55 8.43 7.60 1vj6A31 GLY 70 HA2 -0.05 -0.03 0.17 -0.51 4.01 3.59 1vj6A31 GLY 70 HA3 -0.06 0.13 0.52 -0.51 4.01 4.08 1vj6A31 VAL 71 H -0.01 0.27 -0.41 -0.55 8.24 7.53 1vj6A31 VAL 71 HA -0.02 0.12 0.92 -0.75 4.13 4.40 1vj6A31 VAL 71 HB -0.01 0.07 0.18 -0.04 2.12 2.32 1vj6A31 VAL 71 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 1vj6A31 VAL 71 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.80 1vj6A31 SER 72 H -0.02 0.20 0.10 -0.55 8.46 8.19 1vj6A31 SER 72 HA -0.03 0.13 0.69 -0.75 4.49 4.53 1vj6A31 SER 72 HB2 -0.01 -0.01 0.11 -0.04 3.95 3.99 1vj6A31 SER 72 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.85 1vj6A31 LEU 73 H -0.03 0.72 0.31 -0.55 8.37 8.82 1vj6A31 LEU 73 HA -0.03 0.11 0.59 -0.75 4.35 4.27 1vj6A31 LEU 73 HB2 -0.06 0.15 0.26 -0.04 1.64 1.96 1vj6A31 LEU 73 HB3 -0.05 -0.12 0.17 -0.04 1.64 1.60 1vj6A31 LEU 73 HG -0.05 0.05 -0.16 -0.04 1.64 1.44 1vj6A31 LEU 73 HD13 -0.09 -0.05 -0.24 -0.04 0.93 0.51 1vj6A31 LEU 73 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 1vj6A31 GLU 74 H -0.00 0.60 -0.25 -0.55 8.60 8.40 1vj6A31 GLU 74 HA 0.04 0.09 0.56 -0.75 4.29 4.22 1vj6A31 GLU 74 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1vj6A31 GLU 74 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1vj6A31 GLU 74 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 1vj6A31 GLU 74 HG3 -0.00 0.03 -0.06 -0.04 2.34 2.27 1vj6A31 GLY 75 H 0.06 0.29 0.22 -0.55 8.43 8.45 1vj6A31 GLY 75 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1vj6A31 GLY 75 HA3 0.03 0.17 0.66 -0.51 4.01 4.36 1vj6A31 ALA 76 H -0.01 0.26 -0.49 -0.55 8.40 7.61 1vj6A31 ALA 76 HA -0.02 0.01 0.19 -0.75 4.34 3.76 1vj6A31 ALA 76 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.17 1vj6A31 THR 77 H -0.02 0.03 0.15 -0.55 8.28 7.88 1vj6A31 THR 77 HA -0.00 0.03 0.64 -0.75 4.39 4.31 1vj6A31 THR 77 HB 0.03 -0.02 0.24 -0.04 4.32 4.53 1vj6A31 THR 77 HG23 -0.01 0.08 0.04 -0.04 1.22 1.29 1vj6A31 HIS 78 H 0.10 0.21 0.17 -0.55 8.41 8.35 1vj6A31 HIS 78 HA 0.01 0.15 0.50 -0.75 4.63 4.53 1vj6A31 HIS 78 HB2 0.01 0.14 0.08 -0.04 3.26 3.45 1vj6A31 HIS 78 HB3 0.00 -0.06 0.16 -0.04 3.20 3.26 1vj6A31 HIS 78 HD2 0.00 -0.04 -0.14 -0.04 6.97 6.74 1vj6A31 HIS 78 HE1 0.01 0.01 0.06 -0.04 7.75 7.78 1vj6A31 LYS 79 H 0.05 0.09 -0.02 -0.55 8.42 7.97 1vj6A31 LYS 79 HA -0.13 0.15 0.40 -0.75 4.32 3.98 1vj6A31 LYS 79 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 1vj6A31 LYS 79 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1vj6A31 LYS 79 HG2 0.16 0.05 0.01 -0.04 1.46 1.63 1vj6A31 LYS 79 HG3 0.12 -0.05 0.08 -0.04 1.46 1.56 1vj6A31 LYS 79 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1vj6A31 LYS 79 HD3 0.04 0.04 0.01 -0.04 1.68 1.72 1vj6A31 LYS 79 HE2 0.08 0.01 0.01 -0.04 2.99 3.05 1vj6A31 LYS 79 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 1vj6A31 GLN 80 H -0.03 -0.01 -0.12 -0.55 8.47 7.76 1vj6A31 GLN 80 HA -0.03 0.15 0.45 -0.75 4.36 4.18 1vj6A31 GLN 80 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 1vj6A31 GLN 80 HB3 -0.02 -0.39 0.11 -0.04 2.02 1.67 1vj6A31 GLN 80 HG2 -0.02 0.01 -0.19 -0.04 2.40 2.15 1vj6A31 GLN 80 HG3 -0.02 0.05 0.00 -0.04 2.39 2.38 1vj6A31 GLN 80 HE21 -0.01 -0.00 -0.13 -0.04 6.97 6.79 1vj6A31 GLN 80 HE22 -0.00 0.17 -0.13 -0.04 7.69 7.68 1vj6A31 ALA 81 H -0.07 0.42 -0.41 -0.55 8.40 7.78 1vj6A31 ALA 81 HA -0.06 0.05 0.41 -0.75 4.34 3.98 1vj6A31 ALA 81 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.29 1vj6A31 VAL 82 H -0.19 0.45 -0.22 -0.55 8.24 7.74 1vj6A31 VAL 82 HA -0.10 0.01 0.50 -0.75 4.13 3.79 1vj6A31 VAL 82 HB -0.15 0.12 0.18 -0.04 2.12 2.24 1vj6A31 VAL 82 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1vj6A31 VAL 82 HG23 -0.29 0.05 0.08 -0.04 0.95 0.74 1vj6A31 GLU 83 H -0.07 0.44 -0.13 -0.55 8.60 8.30 1vj6A31 GLU 83 HA -0.03 -0.01 0.34 -0.75 4.29 3.83 1vj6A31 GLU 83 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 1vj6A31 GLU 83 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1vj6A31 GLU 83 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.27 1vj6A31 GLU 83 HG3 -0.03 0.17 0.09 -0.04 2.34 2.52 1vj6A31 THR 84 H -0.04 0.49 -0.22 -0.55 8.28 7.95 1vj6A31 THR 84 HA -0.02 0.07 0.38 -0.75 4.39 4.06 1vj6A31 THR 84 HB -0.04 0.01 0.09 -0.04 4.32 4.34 1vj6A31 THR 84 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1vj6A31 LEU 85 H -0.04 0.45 -0.26 -0.55 8.37 7.96 1vj6A31 LEU 85 HA -0.03 0.05 0.67 -0.75 4.35 4.29 1vj6A31 LEU 85 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 1vj6A31 LEU 85 HB3 -0.03 -0.15 -0.05 -0.04 1.64 1.37 1vj6A31 LEU 85 HG -0.05 0.06 -0.13 -0.04 1.64 1.49 1vj6A31 LEU 85 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1vj6A31 LEU 85 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 1vj6A31 ARG 86 H -0.03 0.83 0.12 -0.55 8.46 8.82 1vj6A31 ARG 86 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 1vj6A31 ARG 86 HB2 -0.03 -0.07 0.04 -0.04 1.90 1.81 1vj6A31 ARG 86 HB3 -0.03 0.01 -0.02 -0.04 1.80 1.73 1vj6A31 ARG 86 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 1vj6A31 ARG 86 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1vj6A31 ARG 86 HD2 -0.02 -0.06 -0.11 -0.04 3.22 2.99 1vj6A31 ARG 86 HD3 -0.01 0.08 -0.36 -0.04 3.22 2.88 1vj6A31 ASN 87 H -0.02 0.64 -0.03 -0.55 8.53 8.57 1vj6A31 ASN 87 HA -0.01 0.08 0.37 -0.75 4.76 4.44 1vj6A31 ASN 87 HB2 -0.01 -0.11 0.14 -0.04 2.88 2.85 1vj6A31 ASN 87 HB3 -0.01 0.08 0.11 -0.04 2.79 2.93 1vj6A31 ASN 87 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 1vj6A31 ASN 87 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1vj6A31 THR 88 H -0.01 0.32 -0.89 -0.55 8.28 7.14 1vj6A31 THR 88 HA -0.00 0.11 0.66 -0.75 4.39 4.39 1vj6A31 THR 88 HB -0.00 -0.13 -0.06 -0.04 4.32 4.08 1vj6A31 THR 88 HG23 -0.01 -0.05 -0.34 -0.04 1.22 0.78 1vj6A31 GLY 89 H 0.00 0.09 0.06 -0.55 8.43 8.04 1vj6A31 GLY 89 HA2 -0.00 0.12 0.34 -0.51 4.01 3.96 1vj6A31 GLY 89 HA3 -0.00 -0.07 0.40 -0.51 4.01 3.83 1vj6A31 GLN 90 H -0.01 0.06 0.08 -0.55 8.47 8.05 1vj6A31 GLN 90 HA -0.02 0.19 0.77 -0.75 4.36 4.55 1vj6A31 GLN 90 HB2 -0.01 0.09 -0.08 -0.04 2.15 2.10 1vj6A31 GLN 90 HB3 -0.02 -0.08 0.12 -0.04 2.02 2.00 1vj6A31 GLN 90 HG2 -0.03 -0.03 -0.14 -0.04 2.40 2.17 1vj6A31 GLN 90 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 1vj6A31 GLN 90 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1vj6A31 GLN 90 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1vj6A31 VAL 91 H -0.03 0.09 0.18 -0.55 8.24 7.93 1vj6A31 VAL 91 HA -0.11 0.34 0.89 -0.75 4.13 4.49 1vj6A31 VAL 91 HB -0.10 -0.03 0.15 -0.04 2.12 2.09 1vj6A31 VAL 91 HG13 -0.63 -0.02 -0.22 -0.04 0.97 0.06 1vj6A31 VAL 91 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1vj6A31 VAL 92 H -0.13 0.84 0.36 -0.55 8.24 8.76 1vj6A31 VAL 92 HA -0.03 0.12 0.84 -0.75 4.13 4.31 1vj6A31 VAL 92 HB -0.05 -0.08 0.15 -0.04 2.12 2.10 1vj6A31 VAL 92 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1vj6A31 VAL 92 HG23 -0.03 0.07 -0.22 -0.04 0.95 0.73 1vj6A31 HIS 93 H 0.11 0.19 0.05 -0.55 8.41 8.21 1vj6A31 HIS 93 HA -0.02 0.26 0.78 -0.75 4.63 4.90 1vj6A31 HIS 93 HB2 -0.02 -0.20 0.15 -0.04 3.26 3.15 1vj6A31 HIS 93 HB3 -0.01 0.09 -0.14 -0.04 3.20 3.09 1vj6A31 HIS 93 HD2 -0.00 0.06 -0.10 -0.04 6.97 6.88 1vj6A31 HIS 93 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.72 1vj6A31 LEU 94 H 0.00 0.91 0.35 -0.55 8.37 9.08 1vj6A31 LEU 94 HA -0.03 0.13 0.82 -0.75 4.35 4.51 1vj6A31 LEU 94 HB2 -0.08 -0.01 0.18 -0.04 1.64 1.69 1vj6A31 LEU 94 HB3 -0.11 -0.00 -0.07 -0.04 1.64 1.42 1vj6A31 LEU 94 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 1vj6A31 LEU 94 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1vj6A31 LEU 94 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.75 1vj6A31 LEU 95 H -0.06 0.80 0.34 -0.55 8.37 8.90 1vj6A31 LEU 95 HA -0.09 0.25 1.01 -0.75 4.35 4.77 1vj6A31 LEU 95 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.57 1vj6A31 LEU 95 HB3 -0.06 -0.21 0.21 -0.04 1.64 1.54 1vj6A31 LEU 95 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 1vj6A31 LEU 95 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.75 1vj6A31 LEU 95 HD23 -0.03 0.04 -0.13 -0.04 0.89 0.73 1vj6A31 LEU 96 H -0.32 0.76 0.39 -0.55 8.37 8.66 1vj6A31 LEU 96 HA -0.26 0.21 0.96 -0.75 4.35 4.51 1vj6A31 LEU 96 HB2 -1.70 0.02 0.14 -0.04 1.64 0.05 1vj6A31 LEU 96 HB3 -1.01 0.02 -0.10 -0.04 1.64 0.51 1vj6A31 LEU 96 HG -0.32 -0.05 -0.22 -0.04 1.64 1.00 1vj6A31 LEU 96 HD13 -0.41 0.02 -0.03 -0.04 0.93 0.47 1vj6A31 LEU 96 HD23 -0.19 -0.00 -0.14 -0.04 0.89 0.52 1vj6A31 GLU 97 H -0.11 0.86 0.37 -0.55 8.60 9.17 1vj6A31 GLU 97 HA 0.08 0.26 0.59 -0.75 4.29 4.47 1vj6A31 GLU 97 HB2 0.01 0.00 -0.07 -0.04 2.09 1.99 1vj6A31 GLU 97 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 1vj6A31 GLU 97 HG2 0.08 0.06 -0.38 -0.04 2.34 2.06 1vj6A31 GLU 97 HG3 0.05 0.14 -0.24 -0.04 2.34 2.26 1vj6A31 LYS 98 H 0.23 0.62 0.05 -0.55 8.42 8.76 1vj6A31 LYS 98 HA 0.28 -0.00 0.59 -0.75 4.32 4.44 1vj6A31 LYS 98 HB2 0.22 0.13 0.11 -0.04 1.87 2.29 1vj6A31 LYS 98 HB3 0.10 -0.23 0.19 -0.04 1.79 1.81 1vj6A31 LYS 98 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1vj6A31 LYS 98 HG3 0.05 -0.02 -0.21 -0.04 1.46 1.24 1vj6A31 LYS 98 HD2 0.23 -0.09 0.05 -0.04 1.69 1.84 1vj6A31 LYS 98 HD3 -0.10 0.04 0.02 -0.04 1.68 1.59 1vj6A31 LYS 98 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1vj6A31 LYS 98 HE3 0.04 -0.04 -0.09 -0.04 2.99 2.86 1vj6A31 GLY 99 H 0.13 0.11 0.17 -0.55 8.43 8.29 1vj6A31 GLY 99 HA2 0.09 0.10 0.27 -0.51 4.01 3.97 1vj6A31 GLY 99 HA3 0.10 0.06 0.33 -0.51 4.01 3.99 1vj6A31 GLN 100 H 0.05 0.47 0.34 -0.55 8.47 8.79 1vj6A31 GLN 100 HA 0.02 0.16 0.76 -0.75 4.36 4.54 1vj6A31 GLN 100 HB2 0.02 0.02 -0.13 -0.04 2.15 2.01 1vj6A31 GLN 100 HB3 0.01 0.08 -0.16 -0.04 2.02 1.90 1vj6A31 GLN 100 HG2 -0.00 0.04 -0.26 -0.04 2.40 2.15 1vj6A31 GLN 100 HG3 -0.02 -0.01 -0.17 -0.04 2.39 2.15 1vj6A31 GLN 100 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.83 1vj6A31 GLN 100 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.63 1vj6A31 VAL 101 H 0.01 0.19 0.13 -0.55 8.24 8.02 1vj6A31 VAL 101 HA 0.02 0.17 0.64 -0.75 4.13 4.21 1vj6A31 VAL 101 HB 0.01 0.02 -0.00 -0.04 2.12 2.11 1vj6A31 VAL 101 HG13 0.01 0.01 0.07 -0.04 0.97 1.01 1vj6A31 VAL 101 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1vj6A31 PRO 102 HA 0.01 0.12 0.28 -0.51 4.44 4.34 1vj6A31 PRO 102 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 1vj6A31 PRO 102 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1vj6A31 PRO 102 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 1vj6A31 PRO 102 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1vj6A31 PRO 102 HD2 0.01 0.10 0.19 -0.04 3.68 3.95 1vj6A31 PRO 102 HD3 0.02 0.24 0.24 -0.04 3.65 4.10