============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 12 1.040 6.927 6.677 -2.340 -99.200 -91.000 TRP6 12 1.020 5.944 4.689 -1.456 -99.200 -91.000 TYR 20 0.840 -1.446 0.615 -9.622 -99.200 -91.000 HIS 22 0.900 -12.710 0.370 -6.992 -99.200 -91.000 PHE 28 1.000 -1.331 7.207 4.879 -99.200 -91.000 TRP 32 1.040 -4.947 3.078 2.678 -99.200 -91.000 TRP6 32 1.020 -2.873 1.957 2.279 -99.200 -91.000 PHE 38 1.000 -1.938 -2.543 2.876 -99.200 -91.000 HIS 43 0.900 0.556 -4.119 -11.416 -99.200 -91.000 PHE 45 1.000 6.116 -0.013 -5.441 -99.200 -91.000 PHE 46 1.000 7.921 -6.368 -5.963 -99.200 -91.000 PHE 50 1.000 -1.037 -8.175 -7.525 -99.200 -91.000 TYR 52 0.840 -5.470 -2.336 -8.974 -99.200 -91.000 HIS 62 0.900 -8.753 -15.584 -3.089 -99.200 -91.000 PHE 64 1.000 -7.475 -6.086 2.488 -99.200 -91.000 PHE 68 1.000 -1.236 -7.630 3.780 -99.200 -91.000 TYR 98 0.840 4.804 6.010 9.241 -99.200 -91.000 TYR 100 0.840 2.745 -4.159 4.751 -99.200 -91.000 TYR 105 0.840 10.576 5.137 1.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv9A8 GLY 1 HA2 0.01 0.01 0.12 -0.51 4.01 3.64 2jv9A8 GLY 1 HA3 0.01 -0.13 0.13 -0.51 4.01 3.51 2jv9A8 PRO 2 HA 0.01 0.15 0.46 -0.51 4.44 4.56 2jv9A8 PRO 2 HB2 0.02 -0.01 0.12 -0.04 2.28 2.37 2jv9A8 PRO 2 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2jv9A8 PRO 2 HG2 0.02 0.03 0.11 -0.04 2.03 2.14 2jv9A8 PRO 2 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2jv9A8 PRO 2 HD2 0.02 -0.00 0.15 -0.04 3.68 3.80 2jv9A8 PRO 2 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 2jv9A8 LEU 3 H 0.03 0.09 0.08 -0.55 8.37 8.02 2jv9A8 LEU 3 HA 0.04 0.12 0.47 -0.75 4.35 4.22 2jv9A8 LEU 3 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 2jv9A8 LEU 3 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.65 2jv9A8 LEU 3 HG 0.03 -0.05 0.05 -0.04 1.64 1.62 2jv9A8 LEU 3 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2jv9A8 LEU 3 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2jv9A8 GLY 4 H 0.03 -0.00 -0.18 -0.55 8.43 7.73 2jv9A8 GLY 4 HA2 0.01 0.14 0.21 -0.51 4.01 3.87 2jv9A8 GLY 4 HA3 0.02 0.22 0.61 -0.51 4.01 4.35 2jv9A8 SER 5 H 0.00 0.27 0.12 -0.55 8.46 8.31 2jv9A8 SER 5 HA 0.02 0.10 0.38 -0.75 4.49 4.23 2jv9A8 SER 5 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2jv9A8 SER 5 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2jv9A8 LYS 6 H 0.04 0.12 -0.57 -0.55 8.42 7.46 2jv9A8 LYS 6 HA 0.16 0.03 0.34 -0.75 4.32 4.10 2jv9A8 LYS 6 HB2 0.14 0.17 -0.05 -0.04 1.87 2.09 2jv9A8 LYS 6 HB3 0.28 -0.03 0.06 -0.04 1.79 2.06 2jv9A8 LYS 6 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 2jv9A8 LYS 6 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.30 2jv9A8 LYS 6 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.72 2jv9A8 LYS 6 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 2jv9A8 LYS 6 HE2 -0.67 -0.00 -0.04 -0.04 2.99 2.24 2jv9A8 LYS 6 HE3 -0.31 0.03 -0.03 -0.04 2.99 2.64 2jv9A8 ASN 7 H 0.08 0.63 -0.85 -0.55 8.53 7.84 2jv9A8 ASN 7 HA 0.13 0.05 0.36 -0.75 4.76 4.54 2jv9A8 ASN 7 HB2 0.07 -0.02 -0.00 -0.04 2.88 2.88 2jv9A8 ASN 7 HB3 0.06 0.03 -0.01 -0.04 2.79 2.84 2jv9A8 ASN 7 HD21 0.04 0.10 -0.28 -0.04 7.03 6.85 2jv9A8 ASN 7 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.60 2jv9A8 MET 8 H 0.06 0.43 -0.09 -0.55 8.47 8.32 2jv9A8 MET 8 HA 0.09 0.08 0.38 -0.75 4.52 4.32 2jv9A8 MET 8 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 2jv9A8 MET 8 HB3 -0.07 -0.01 0.09 -0.04 2.03 2.00 2jv9A8 MET 8 HG2 0.03 0.01 0.04 -0.04 2.63 2.66 2jv9A8 MET 8 HG3 -0.08 0.03 -0.01 -0.04 2.56 2.46 2jv9A8 MET 8 HE3 0.05 0.02 -0.03 -0.04 2.10 2.09 2jv9A8 LEU 9 H 0.07 0.15 -0.25 -0.55 8.37 7.79 2jv9A8 LEU 9 HA 0.12 0.09 0.37 -0.75 4.35 4.18 2jv9A8 LEU 9 HB2 0.20 0.08 0.08 -0.04 1.64 1.96 2jv9A8 LEU 9 HB3 0.21 0.00 -0.06 -0.04 1.64 1.75 2jv9A8 LEU 9 HG -0.19 -0.03 -0.00 -0.04 1.64 1.37 2jv9A8 LEU 9 HD13 -0.32 -0.01 -0.02 -0.04 0.93 0.54 2jv9A8 LEU 9 HD23 -0.57 0.02 -0.07 -0.04 0.89 0.23 2jv9A8 LEU 10 H 0.32 0.49 -0.22 -0.55 8.37 8.41 2jv9A8 LEU 10 HA 0.32 -0.01 0.33 -0.75 4.35 4.23 2jv9A8 LEU 10 HB2 0.27 0.10 0.08 -0.04 1.64 2.04 2jv9A8 LEU 10 HB3 0.15 0.06 0.08 -0.04 1.64 1.89 2jv9A8 LEU 10 HG 0.03 0.02 -0.09 -0.04 1.64 1.57 2jv9A8 LEU 10 HD13 -0.39 -0.02 -0.19 -0.04 0.93 0.29 2jv9A8 LEU 10 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2jv9A8 GLU 11 H 0.20 0.74 -0.14 -0.55 8.60 8.85 2jv9A8 GLU 11 HA 0.12 0.01 0.37 -0.75 4.29 4.03 2jv9A8 GLU 11 HB2 0.13 0.12 0.13 -0.04 2.09 2.43 2jv9A8 GLU 11 HB3 0.19 0.05 0.14 -0.04 1.99 2.33 2jv9A8 GLU 11 HG2 0.08 -0.03 0.03 -0.04 2.34 2.39 2jv9A8 GLU 11 HG3 0.09 -0.03 -0.02 -0.04 2.34 2.34 2jv9A8 TRP 12 H 0.40 0.61 -0.12 -0.55 7.97 8.32 2jv9A8 TRP 12 HA 0.10 0.04 0.36 -0.75 4.62 4.36 2jv9A8 TRP 12 HB2 0.10 0.05 0.14 -0.04 3.23 3.48 2jv9A8 TRP 12 HB3 0.13 -0.02 0.27 -0.04 3.23 3.57 2jv9A8 TRP 12 HD1 0.14 0.00 -0.01 -0.04 7.22 7.32 2jv9A8 TRP 12 HE1 0.09 0.03 -0.03 -0.04 10.20 10.24 2jv9A8 TRP 12 HE3 0.22 0.04 0.05 -0.04 7.59 7.86 2jv9A8 TRP 12 HZ2 -0.07 0.02 -0.06 -0.04 7.44 7.29 2jv9A8 TRP 12 HZ3 0.29 -0.07 -0.05 -0.04 7.13 7.27 2jv9A8 TRP 12 HH2 0.31 0.00 -0.08 -0.04 7.19 7.38 2jv9A8 CYS 13 H 0.67 0.83 0.02 -0.55 8.50 9.47 2jv9A8 CYS 13 HA -0.24 0.03 0.32 -0.75 4.58 3.94 2jv9A8 CYS 13 HB2 0.65 0.08 0.10 -0.04 2.97 3.75 2jv9A8 CYS 13 HB3 0.30 0.01 0.04 -0.04 2.97 3.29 2jv9A8 ARG 14 H 0.13 0.56 -0.35 -0.55 8.46 8.25 2jv9A8 ARG 14 HA -0.01 -0.06 0.44 -0.75 4.34 3.96 2jv9A8 ARG 14 HB2 0.07 0.20 0.24 -0.04 1.90 2.37 2jv9A8 ARG 14 HB3 0.02 -0.07 0.00 -0.04 1.80 1.71 2jv9A8 ARG 14 HG2 0.01 -0.12 0.07 -0.04 1.67 1.59 2jv9A8 ARG 14 HG3 0.05 0.02 0.10 -0.04 1.67 1.80 2jv9A8 ARG 14 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2jv9A8 ARG 14 HD3 0.06 -0.02 -0.20 -0.04 3.22 3.01 2jv9A8 ALA 15 H 0.02 0.72 -0.07 -0.55 8.40 8.52 2jv9A8 ALA 15 HA -0.02 -0.05 0.38 -0.75 4.34 3.90 2jv9A8 ALA 15 HB3 -0.03 0.04 0.13 -0.04 1.41 1.52 2jv9A8 MET 16 H -0.13 0.33 -0.78 -0.55 8.47 7.34 2jv9A8 MET 16 HA -0.12 0.13 0.84 -0.75 4.52 4.61 2jv9A8 MET 16 HB2 -0.25 0.11 0.08 -0.04 2.15 2.04 2jv9A8 MET 16 HB3 -0.11 -0.04 0.08 -0.04 2.03 1.91 2jv9A8 MET 16 HG2 -0.08 0.01 0.01 -0.04 2.63 2.52 2jv9A8 MET 16 HG3 -0.18 -0.00 -0.24 -0.04 2.56 2.10 2jv9A8 MET 16 HE3 -0.59 0.01 -0.06 -0.04 2.10 1.42 2jv9A8 THR 17 H -0.06 0.42 -0.02 -0.55 8.28 8.08 2jv9A8 THR 17 HA 0.05 0.02 0.52 -0.75 4.39 4.22 2jv9A8 THR 17 HB -0.03 0.07 0.14 -0.04 4.32 4.46 2jv9A8 THR 17 HG23 -0.06 -0.05 -0.07 -0.04 1.22 1.01 2jv9A8 ARG 18 H -0.06 0.24 -0.31 -0.55 8.46 7.78 2jv9A8 ARG 18 HA -0.04 0.05 0.41 -0.75 4.34 4.01 2jv9A8 ARG 18 HB2 -0.04 0.01 0.06 -0.04 1.90 1.89 2jv9A8 ARG 18 HB3 -0.07 0.04 0.02 -0.04 1.80 1.74 2jv9A8 ARG 18 HG2 -0.05 0.02 -0.19 -0.04 1.67 1.40 2jv9A8 ARG 18 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 2jv9A8 ARG 18 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.13 2jv9A8 ARG 18 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.13 2jv9A8 ASN 19 H -0.17 0.12 -0.31 -0.55 8.53 7.63 2jv9A8 ASN 19 HA -0.19 0.01 0.37 -0.75 4.76 4.20 2jv9A8 ASN 19 HB2 -0.28 -0.01 0.09 -0.04 2.88 2.64 2jv9A8 ASN 19 HB3 -0.67 0.15 0.07 -0.04 2.79 2.30 2jv9A8 ASN 19 HD21 -0.21 0.01 0.03 -0.04 7.03 6.82 2jv9A8 ASN 19 HD22 -0.20 -0.05 0.00 -0.04 7.74 7.46 2jv9A8 TYR 20 H -0.18 0.11 -0.42 -0.55 8.29 7.24 2jv9A8 TYR 20 HA -0.03 0.03 0.65 -0.75 4.56 4.45 2jv9A8 TYR 20 HB2 -0.21 0.03 0.07 -0.04 3.06 2.90 2jv9A8 TYR 20 HB3 -0.30 -0.02 0.03 -0.04 2.98 2.65 2jv9A8 TYR 20 HD2 -0.31 0.04 -0.01 -0.04 7.15 6.83 2jv9A8 TYR 20 HE2 -0.18 -0.05 0.00 -0.04 6.85 6.58 2jv9A8 GLU 21 H 0.30 0.09 0.15 -0.55 8.60 8.60 2jv9A8 GLU 21 HA 0.08 0.28 0.88 -0.75 4.29 4.78 2jv9A8 GLU 21 HB2 0.07 -0.12 0.14 -0.04 2.09 2.15 2jv9A8 GLU 21 HB3 0.06 0.12 -0.03 -0.04 1.99 2.10 2jv9A8 GLU 21 HG2 0.18 -0.01 0.06 -0.04 2.34 2.52 2jv9A8 GLU 21 HG3 0.13 -0.01 -0.24 -0.04 2.34 2.19 2jv9A8 HIS 22 H 0.08 0.20 0.12 -0.55 8.41 8.27 2jv9A8 HIS 22 HA 0.00 0.01 0.30 -0.75 4.63 4.19 2jv9A8 HIS 22 HB2 -0.00 -0.02 -0.11 -0.04 3.26 3.09 2jv9A8 HIS 22 HB3 0.04 0.25 0.01 -0.04 3.20 3.46 2jv9A8 HIS 22 HD2 -0.03 0.01 0.03 -0.04 6.97 6.94 2jv9A8 HIS 22 HE1 -0.02 -0.04 0.05 -0.04 7.75 7.69 2jv9A8 VAL 23 H 0.07 0.07 -1.02 -0.55 8.24 6.81 2jv9A8 VAL 23 HA -0.01 0.07 0.77 -0.75 4.13 4.20 2jv9A8 VAL 23 HB -0.01 0.14 -0.19 -0.04 2.12 2.02 2jv9A8 VAL 23 HG13 -0.20 -0.03 -0.25 -0.04 0.97 0.44 2jv9A8 VAL 23 HG23 0.03 0.03 -0.32 -0.04 0.95 0.65 2jv9A8 ASP 24 H -0.07 0.20 -0.00 -0.55 8.40 7.97 2jv9A8 ASP 24 HA -0.04 0.22 0.76 -0.75 4.63 4.81 2jv9A8 ASP 24 HB2 -0.04 -0.04 0.05 -0.04 2.71 2.64 2jv9A8 ASP 24 HB3 -0.03 0.00 -0.06 -0.04 2.70 2.58 2jv9A8 ILE 25 H -0.05 0.27 -0.02 -0.55 8.25 7.90 2jv9A8 ILE 25 HA -0.04 0.02 0.60 -0.75 4.18 4.01 2jv9A8 ILE 25 HB -0.03 0.06 0.13 -0.04 1.89 2.02 2jv9A8 ILE 25 HG12 -0.19 -0.02 -0.11 -0.04 1.49 1.14 2jv9A8 ILE 25 HG13 -0.15 -0.02 -0.15 -0.04 1.21 0.85 2jv9A8 ILE 25 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 2jv9A8 ILE 25 HD13 -0.03 0.02 -0.19 -0.04 0.88 0.63 2jv9A8 GLN 26 H 0.01 0.21 0.29 -0.55 8.47 8.43 2jv9A8 GLN 26 HA -0.02 0.22 0.72 -0.75 4.36 4.52 2jv9A8 GLN 26 HB2 0.01 -0.08 0.07 -0.04 2.15 2.12 2jv9A8 GLN 26 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 2jv9A8 GLN 26 HG2 -0.01 0.05 -0.09 -0.04 2.40 2.31 2jv9A8 GLN 26 HG3 -0.01 0.01 -0.28 -0.04 2.39 2.08 2jv9A8 GLN 26 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 2jv9A8 GLN 26 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2jv9A8 ASN 27 H 0.03 0.08 0.16 -0.55 8.53 8.25 2jv9A8 ASN 27 HA -0.17 0.26 0.49 -0.75 4.76 4.59 2jv9A8 ASN 27 HB2 0.03 -0.11 0.21 -0.04 2.88 2.98 2jv9A8 ASN 27 HB3 0.02 0.27 -0.12 -0.04 2.79 2.92 2jv9A8 ASN 27 HD21 0.06 0.28 0.07 -0.04 7.03 7.40 2jv9A8 ASN 27 HD22 0.10 -0.11 0.20 -0.04 7.74 7.89 2jv9A8 PHE 28 H 0.05 0.17 0.13 -0.55 8.34 8.14 2jv9A8 PHE 28 HA -0.36 0.28 0.69 -0.75 4.62 4.48 2jv9A8 PHE 28 HB2 -0.15 -0.07 0.06 -0.04 3.15 2.95 2jv9A8 PHE 28 HB3 -0.54 -0.01 0.02 -0.04 3.06 2.49 2jv9A8 PHE 28 HD2 -0.17 -0.01 -0.04 -0.04 7.28 7.01 2jv9A8 PHE 28 HE2 0.21 0.06 -0.12 -0.04 7.38 7.49 2jv9A8 PHE 28 HZ 0.17 0.02 -0.15 -0.04 7.32 7.33 2jv9A8 SER 29 H 0.10 -0.05 -0.07 -0.55 8.46 7.89 2jv9A8 SER 29 HA 0.07 0.21 0.58 -0.75 4.49 4.60 2jv9A8 SER 29 HB2 0.08 -0.14 0.18 -0.04 3.95 4.03 2jv9A8 SER 29 HB3 0.08 0.22 -0.02 -0.04 3.93 4.16 2jv9A8 SER 30 H 0.12 0.11 0.09 -0.55 8.46 8.24 2jv9A8 SER 30 HA 0.13 0.24 0.45 -0.75 4.49 4.55 2jv9A8 SER 30 HB2 0.08 0.04 0.14 -0.04 3.95 4.16 2jv9A8 SER 30 HB3 0.08 -0.04 0.05 -0.04 3.93 3.98 2jv9A8 SER 31 H 0.22 -0.02 -0.25 -0.55 8.46 7.86 2jv9A8 SER 31 HA 0.07 0.20 0.45 -0.75 4.49 4.46 2jv9A8 SER 31 HB2 0.27 0.15 0.04 -0.04 3.95 4.37 2jv9A8 SER 31 HB3 -0.01 0.19 0.20 -0.04 3.93 4.27 2jv9A8 TRP 32 H 0.45 0.24 -1.13 -0.55 7.97 6.98 2jv9A8 TRP 32 HA 0.06 0.05 0.76 -0.75 4.62 4.74 2jv9A8 TRP 32 HB2 0.14 0.25 -0.13 -0.04 3.23 3.45 2jv9A8 TRP 32 HB3 0.18 -0.09 0.04 -0.04 3.23 3.32 2jv9A8 TRP 32 HD1 0.03 -0.28 -0.70 -0.04 7.22 6.23 2jv9A8 TRP 32 HE1 -0.05 0.18 0.02 -0.04 10.20 10.31 2jv9A8 TRP 32 HE3 -0.53 -0.05 -0.02 -0.04 7.59 6.95 2jv9A8 TRP 32 HZ2 0.28 0.04 -0.11 -0.04 7.44 7.61 2jv9A8 TRP 32 HZ3 -2.37 0.01 -0.09 -0.04 7.13 4.64 2jv9A8 TRP 32 HH2 -0.09 0.07 -0.11 -0.04 7.19 7.02 2jv9A8 SER 33 H 0.25 0.36 -0.12 -0.55 8.46 8.40 2jv9A8 SER 33 HA 0.27 0.03 0.30 -0.75 4.49 4.34 2jv9A8 SER 33 HB2 0.15 -0.00 0.17 -0.04 3.95 4.23 2jv9A8 SER 33 HB3 0.13 0.02 0.08 -0.04 3.93 4.12 2jv9A8 SER 34 H 0.15 -0.06 -0.95 -0.55 8.46 7.05 2jv9A8 SER 34 HA 0.11 0.26 0.69 -0.75 4.49 4.79 2jv9A8 SER 34 HB2 0.08 0.07 0.07 -0.04 3.95 4.13 2jv9A8 SER 34 HB3 0.09 0.09 -0.00 -0.04 3.93 4.07 2jv9A8 GLY 35 H 0.16 0.37 -0.08 -0.55 8.43 8.33 2jv9A8 GLY 35 HA2 -0.25 -0.00 0.32 -0.51 4.01 3.57 2jv9A8 GLY 35 HA3 -1.08 0.19 0.43 -0.51 4.01 3.04 2jv9A8 MET 36 H -0.11 0.04 -1.05 -0.55 8.47 6.80 2jv9A8 MET 36 HA -0.07 0.12 0.28 -0.75 4.52 4.10 2jv9A8 MET 36 HB2 -0.03 -0.05 -0.06 -0.04 2.15 1.97 2jv9A8 MET 36 HB3 0.10 0.10 -0.09 -0.04 2.03 2.10 2jv9A8 MET 36 HG2 -0.09 0.11 -0.15 -0.04 2.63 2.46 2jv9A8 MET 36 HG3 0.01 0.07 -0.05 -0.04 2.56 2.55 2jv9A8 MET 36 HE3 -0.58 0.03 -0.08 -0.04 2.10 1.42 2jv9A8 ALA 37 H -0.31 0.01 -0.31 -0.55 8.40 7.24 2jv9A8 ALA 37 HA -0.56 0.15 0.33 -0.75 4.34 3.52 2jv9A8 ALA 37 HB3 -1.45 0.03 0.00 -0.04 1.41 -0.05 2jv9A8 PHE 38 H -0.24 0.07 -0.20 -0.55 8.34 7.43 2jv9A8 PHE 38 HA -0.01 0.06 0.34 -0.75 4.62 4.25 2jv9A8 PHE 38 HB2 -0.22 0.07 0.09 -0.04 3.15 3.05 2jv9A8 PHE 38 HB3 -0.32 0.05 -0.06 -0.04 3.06 2.68 2jv9A8 PHE 38 HD2 0.27 0.04 0.00 -0.04 7.28 7.55 2jv9A8 PHE 38 HE2 0.24 0.00 -0.04 -0.04 7.38 7.54 2jv9A8 PHE 38 HZ 0.07 -0.06 -0.04 -0.04 7.32 7.24 2jv9A8 CYS 39 H -0.12 0.34 -0.26 -0.55 8.50 7.91 2jv9A8 CYS 39 HA 0.09 0.05 0.43 -0.75 4.58 4.40 2jv9A8 CYS 39 HB2 -0.07 0.05 0.10 -0.04 2.97 3.01 2jv9A8 CYS 39 HB3 0.07 0.00 -0.07 -0.04 2.97 2.93 2jv9A8 ALA 40 H -0.35 0.56 -0.12 -0.55 8.40 7.94 2jv9A8 ALA 40 HA -1.34 -0.00 0.40 -0.75 4.34 2.65 2jv9A8 ALA 40 HB3 -1.32 0.01 0.07 -0.04 1.41 0.13 2jv9A8 LEU 41 H -0.38 0.61 -0.16 -0.55 8.37 7.88 2jv9A8 LEU 41 HA -0.36 0.07 0.37 -0.75 4.35 3.68 2jv9A8 LEU 41 HB2 -0.18 -0.00 0.06 -0.04 1.64 1.47 2jv9A8 LEU 41 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2jv9A8 LEU 41 HG 0.28 0.03 -0.22 -0.04 1.64 1.69 2jv9A8 LEU 41 HD13 -0.15 0.00 -0.00 -0.04 0.93 0.73 2jv9A8 LEU 41 HD23 0.50 -0.03 -0.07 -0.04 0.89 1.24 2jv9A8 ILE 42 H -0.05 0.38 -0.22 -0.55 8.25 7.81 2jv9A8 ILE 42 HA 0.17 0.02 0.41 -0.75 4.18 4.04 2jv9A8 ILE 42 HB 0.22 0.11 0.20 -0.04 1.89 2.37 2jv9A8 ILE 42 HG12 0.27 0.06 0.12 -0.04 1.49 1.90 2jv9A8 ILE 42 HG13 0.23 0.03 0.09 -0.04 1.21 1.53 2jv9A8 ILE 42 HG23 0.24 -0.01 -0.11 -0.04 0.93 1.01 2jv9A8 ILE 42 HD13 0.44 -0.02 0.00 -0.04 0.88 1.26 2jv9A8 HIS 43 H -0.07 0.49 -0.15 -0.55 8.41 8.13 2jv9A8 HIS 43 HA -0.33 0.14 0.43 -0.75 4.63 4.11 2jv9A8 HIS 43 HB2 -0.28 -0.00 0.15 -0.04 3.26 3.09 2jv9A8 HIS 43 HB3 -0.27 0.10 0.17 -0.04 3.20 3.15 2jv9A8 HIS 43 HD2 -0.48 -0.05 0.26 -0.04 6.97 6.66 2jv9A8 HIS 43 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.71 2jv9A8 LYS 44 H -0.23 0.41 -0.24 -0.55 8.42 7.80 2jv9A8 LYS 44 HA -0.18 -0.03 0.29 -0.75 4.32 3.65 2jv9A8 LYS 44 HB2 -0.36 0.13 0.13 -0.04 1.87 1.73 2jv9A8 LYS 44 HB3 -0.65 0.01 -0.08 -0.04 1.79 1.03 2jv9A8 LYS 44 HG2 -0.15 -0.04 0.08 -0.04 1.46 1.31 2jv9A8 LYS 44 HG3 -0.10 -0.02 0.08 -0.04 1.46 1.37 2jv9A8 LYS 44 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2jv9A8 LYS 44 HD3 -0.11 0.01 0.14 -0.04 1.68 1.68 2jv9A8 LYS 44 HE2 -0.19 -0.04 0.05 -0.04 2.99 2.78 2jv9A8 LYS 44 HE3 -0.12 0.00 0.06 -0.04 2.99 2.90 2jv9A8 PHE 45 H -0.67 0.27 -0.63 -0.55 8.34 6.75 2jv9A8 PHE 45 HA -0.32 0.11 0.70 -0.75 4.62 4.36 2jv9A8 PHE 45 HB2 -0.51 0.05 0.01 -0.04 3.15 2.66 2jv9A8 PHE 45 HB3 -0.51 -0.07 0.04 -0.04 3.06 2.48 2jv9A8 PHE 45 HD2 0.04 0.02 -0.21 -0.04 7.28 7.09 2jv9A8 PHE 45 HE2 0.03 -0.09 -0.12 -0.04 7.38 7.16 2jv9A8 PHE 45 HZ -0.34 -0.11 -0.06 -0.04 7.32 6.77 2jv9A8 PHE 46 H -0.09 0.39 0.00 -0.55 8.34 8.09 2jv9A8 PHE 46 HA -0.04 0.16 0.89 -0.75 4.62 4.87 2jv9A8 PHE 46 HB2 -0.09 0.00 0.08 -0.04 3.15 3.10 2jv9A8 PHE 46 HB3 -0.04 -0.09 -0.03 -0.04 3.06 2.86 2jv9A8 PHE 46 HD2 0.07 0.08 -0.01 -0.04 7.28 7.38 2jv9A8 PHE 46 HE2 0.16 -0.01 -0.06 -0.04 7.38 7.42 2jv9A8 PHE 46 HZ 0.09 -0.01 -0.10 -0.04 7.32 7.26 2jv9A8 PRO 47 HA -0.33 0.16 0.53 -0.51 4.44 4.28 2jv9A8 PRO 47 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.15 2jv9A8 PRO 47 HB3 -0.13 0.04 0.06 -0.04 2.02 1.95 2jv9A8 PRO 47 HG2 -0.06 0.01 0.06 -0.04 2.03 2.00 2jv9A8 PRO 47 HG3 -0.13 0.14 -0.00 -0.04 2.03 1.99 2jv9A8 PRO 47 HD2 -0.01 -0.03 0.20 -0.04 3.68 3.80 2jv9A8 PRO 47 HD3 -0.13 0.41 -0.01 -0.04 3.65 3.88 2jv9A8 GLU 48 H 0.02 0.22 -0.04 -0.55 8.60 8.25 2jv9A8 GLU 48 HA 0.03 0.08 0.35 -0.75 4.29 4.00 2jv9A8 GLU 48 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2jv9A8 GLU 48 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 2jv9A8 GLU 48 HG2 0.07 0.03 0.01 -0.04 2.34 2.41 2jv9A8 GLU 48 HG3 0.05 -0.02 0.08 -0.04 2.34 2.42 2jv9A8 ALA 49 H -0.03 0.05 -1.65 -0.55 8.40 6.23 2jv9A8 ALA 49 HA 0.04 0.04 0.39 -0.75 4.34 4.05 2jv9A8 ALA 49 HB3 -0.40 -0.02 0.05 -0.04 1.41 1.01 2jv9A8 PHE 50 H -0.34 0.36 0.12 -0.55 8.34 7.93 2jv9A8 PHE 50 HA 0.06 0.09 0.37 -0.75 4.62 4.39 2jv9A8 PHE 50 HB2 0.01 -0.07 -0.09 -0.04 3.15 2.95 2jv9A8 PHE 50 HB3 0.03 0.19 -0.04 -0.04 3.06 3.20 2jv9A8 PHE 50 HD2 0.01 0.03 -0.50 -0.04 7.28 6.78 2jv9A8 PHE 50 HE2 0.03 0.01 -0.15 -0.04 7.38 7.23 2jv9A8 PHE 50 HZ 0.00 0.09 0.06 -0.04 7.32 7.43 2jv9A8 ASP 51 H 0.18 0.18 0.06 -0.55 8.40 8.27 2jv9A8 ASP 51 HA 0.01 0.19 0.70 -0.75 4.63 4.78 2jv9A8 ASP 51 HB2 0.04 0.02 0.21 -0.04 2.71 2.94 2jv9A8 ASP 51 HB3 0.01 -0.07 0.10 -0.04 2.70 2.70 2jv9A8 TYR 52 H -0.23 0.42 0.19 -0.55 8.29 8.12 2jv9A8 TYR 52 HA 0.02 0.04 0.29 -0.75 4.56 4.16 2jv9A8 TYR 52 HB2 -0.24 0.08 0.06 -0.04 3.06 2.92 2jv9A8 TYR 52 HB3 -0.21 0.03 0.07 -0.04 2.98 2.83 2jv9A8 TYR 52 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 2jv9A8 TYR 52 HE2 -0.08 -0.05 0.03 -0.04 6.85 6.70 2jv9A8 ALA 53 H -0.02 0.02 -0.46 -0.55 8.40 7.40 2jv9A8 ALA 53 HA -0.17 0.17 0.53 -0.75 4.34 4.11 2jv9A8 ALA 53 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2jv9A8 GLU 54 H -0.08 0.37 -0.33 -0.55 8.60 8.01 2jv9A8 GLU 54 HA -0.08 0.10 0.59 -0.75 4.29 4.14 2jv9A8 GLU 54 HB2 -0.02 -0.10 0.10 -0.04 2.09 2.02 2jv9A8 GLU 54 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 2jv9A8 GLU 54 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.26 2jv9A8 GLU 54 HG3 -0.06 -0.01 0.10 -0.04 2.34 2.33 2jv9A8 LEU 55 H -0.22 0.14 -0.35 -0.55 8.37 7.39 2jv9A8 LEU 55 HA -0.17 0.02 0.56 -0.75 4.35 4.01 2jv9A8 LEU 55 HB2 -0.40 0.16 0.04 -0.04 1.64 1.40 2jv9A8 LEU 55 HB3 -0.27 -0.01 -0.00 -0.04 1.64 1.32 2jv9A8 LEU 55 HG -0.13 0.06 -0.11 -0.04 1.64 1.41 2jv9A8 LEU 55 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.44 2jv9A8 LEU 55 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 2jv9A8 ASP 56 H -0.18 0.09 0.18 -0.55 8.40 7.94 2jv9A8 ASP 56 HA -0.24 0.32 0.86 -0.75 4.63 4.83 2jv9A8 ASP 56 HB2 -0.11 -0.05 0.11 -0.04 2.71 2.62 2jv9A8 ASP 56 HB3 -0.12 0.17 -0.07 -0.04 2.70 2.64 2jv9A8 PRO 57 HA -0.13 0.16 0.40 -0.51 4.44 4.36 2jv9A8 PRO 57 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 2jv9A8 PRO 57 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 2jv9A8 PRO 57 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2jv9A8 PRO 57 HG3 -0.59 0.09 0.07 -0.04 2.03 1.56 2jv9A8 PRO 57 HD2 -0.11 0.07 0.18 -0.04 3.68 3.78 2jv9A8 PRO 57 HD3 -0.26 0.24 0.23 -0.04 3.65 3.81 2jv9A8 ALA 58 H -0.08 0.05 -0.44 -0.55 8.40 7.38 2jv9A8 ALA 58 HA -0.01 0.13 0.47 -0.75 4.34 4.17 2jv9A8 ALA 58 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2jv9A8 LYS 59 H -0.07 0.17 -0.28 -0.55 8.42 7.69 2jv9A8 LYS 59 HA 0.01 0.11 0.69 -0.75 4.32 4.37 2jv9A8 LYS 59 HB2 -0.09 0.05 0.17 -0.04 1.87 1.95 2jv9A8 LYS 59 HB3 -0.05 -0.10 0.15 -0.04 1.79 1.75 2jv9A8 LYS 59 HG2 -0.16 0.05 0.02 -0.04 1.46 1.32 2jv9A8 LYS 59 HG3 -0.07 -0.00 0.01 -0.04 1.46 1.35 2jv9A8 LYS 59 HD2 -0.05 -0.09 -0.41 -0.04 1.69 1.10 2jv9A8 LYS 59 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 2jv9A8 LYS 59 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.86 2jv9A8 LYS 59 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 2jv9A8 ARG 60 H 0.05 0.43 -0.16 -0.55 8.46 8.22 2jv9A8 ARG 60 HA -0.03 0.18 0.43 -0.75 4.34 4.17 2jv9A8 ARG 60 HB2 0.15 -0.04 0.12 -0.04 1.90 2.09 2jv9A8 ARG 60 HB3 0.35 -0.02 -0.05 -0.04 1.80 2.04 2jv9A8 ARG 60 HG2 0.05 0.11 0.05 -0.04 1.67 1.85 2jv9A8 ARG 60 HG3 0.05 0.21 -0.03 -0.04 1.67 1.85 2jv9A8 ARG 60 HD2 0.11 -0.05 0.08 -0.04 3.22 3.32 2jv9A8 ARG 60 HD3 0.20 0.03 0.05 -0.04 3.22 3.45 2jv9A8 ARG 61 H 0.14 0.20 0.01 -0.55 8.46 8.25 2jv9A8 ARG 61 HA 0.22 0.06 0.34 -0.75 4.34 4.21 2jv9A8 ARG 61 HB2 0.09 0.09 0.12 -0.04 1.90 2.17 2jv9A8 ARG 61 HB3 0.12 -0.04 0.08 -0.04 1.80 1.92 2jv9A8 ARG 61 HG2 -0.03 -0.03 -0.21 -0.04 1.67 1.35 2jv9A8 ARG 61 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.62 2jv9A8 ARG 61 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 2jv9A8 ARG 61 HD3 0.03 0.05 -0.01 -0.04 3.22 3.26 2jv9A8 HIS 62 H 0.21 0.13 -0.24 -0.55 8.41 7.97 2jv9A8 HIS 62 HA -0.00 0.03 0.34 -0.75 4.63 4.25 2jv9A8 HIS 62 HB2 -0.05 0.03 0.02 -0.04 3.26 3.22 2jv9A8 HIS 62 HB3 -0.08 0.08 -0.06 -0.04 3.20 3.10 2jv9A8 HIS 62 HD2 -0.00 -0.06 0.00 -0.04 6.97 6.87 2jv9A8 HIS 62 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 2jv9A8 ASN 63 H 0.00 0.25 -0.55 -0.55 8.53 7.69 2jv9A8 ASN 63 HA -0.24 0.03 0.35 -0.75 4.76 4.15 2jv9A8 ASN 63 HB2 -0.19 0.26 0.18 -0.04 2.88 3.09 2jv9A8 ASN 63 HB3 -0.42 0.08 0.11 -0.04 2.79 2.53 2jv9A8 ASN 63 HD21 -0.24 0.02 -0.04 -0.04 7.03 6.72 2jv9A8 ASN 63 HD22 -0.19 -0.02 -0.08 -0.04 7.74 7.41 2jv9A8 PHE 64 H 0.03 0.59 -0.12 -0.55 8.34 8.29 2jv9A8 PHE 64 HA -0.20 0.05 0.49 -0.75 4.62 4.20 2jv9A8 PHE 64 HB2 0.06 0.11 0.21 -0.04 3.15 3.48 2jv9A8 PHE 64 HB3 0.23 -0.11 -0.01 -0.04 3.06 3.12 2jv9A8 PHE 64 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 2jv9A8 PHE 64 HE2 0.25 0.02 -0.12 -0.04 7.38 7.50 2jv9A8 PHE 64 HZ 0.19 0.10 -0.18 -0.04 7.32 7.39 2jv9A8 THR 65 H 0.14 0.68 0.06 -0.55 8.28 8.62 2jv9A8 THR 65 HA 0.20 -0.03 0.40 -0.75 4.39 4.20 2jv9A8 THR 65 HB -0.07 0.09 0.09 -0.04 4.32 4.39 2jv9A8 THR 65 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.16 2jv9A8 LEU 66 H -0.06 0.73 -0.23 -0.55 8.37 8.26 2jv9A8 LEU 66 HA -0.04 0.01 0.36 -0.75 4.35 3.92 2jv9A8 LEU 66 HB2 -0.14 0.02 0.08 -0.04 1.64 1.56 2jv9A8 LEU 66 HB3 -0.30 0.06 0.14 -0.04 1.64 1.49 2jv9A8 LEU 66 HG -0.63 -0.00 -0.32 -0.04 1.64 0.65 2jv9A8 LEU 66 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2jv9A8 LEU 66 HD23 -0.82 -0.01 -0.12 -0.04 0.89 -0.10 2jv9A8 ALA 67 H -0.22 0.56 -0.22 -0.55 8.40 7.97 2jv9A8 ALA 67 HA 0.01 0.07 0.38 -0.75 4.34 4.04 2jv9A8 ALA 67 HB3 -0.38 0.07 -0.06 -0.04 1.41 0.99 2jv9A8 PHE 68 H -0.15 0.55 -0.25 -0.55 8.34 7.94 2jv9A8 PHE 68 HA 0.10 0.08 0.59 -0.75 4.62 4.64 2jv9A8 PHE 68 HB2 0.00 0.01 0.16 -0.04 3.15 3.29 2jv9A8 PHE 68 HB3 0.03 -0.00 0.01 -0.04 3.06 3.06 2jv9A8 PHE 68 HD2 0.03 -0.02 -0.16 -0.04 7.28 7.10 2jv9A8 PHE 68 HE2 -0.75 -0.06 -0.12 -0.04 7.38 6.41 2jv9A8 PHE 68 HZ -1.00 -0.06 -0.10 -0.04 7.32 6.11 2jv9A8 SER 69 H 0.15 1.13 0.22 -0.55 8.46 9.42 2jv9A8 SER 69 HA 0.09 -0.01 0.41 -0.75 4.49 4.22 2jv9A8 SER 69 HB2 0.05 0.09 0.07 -0.04 3.95 4.12 2jv9A8 SER 69 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 2jv9A8 THR 70 H 0.08 0.39 -0.55 -0.55 8.28 7.66 2jv9A8 THR 70 HA 0.05 0.07 0.56 -0.75 4.39 4.33 2jv9A8 THR 70 HB 0.22 0.05 0.12 -0.04 4.32 4.66 2jv9A8 THR 70 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.17 2jv9A8 ALA 71 H 0.10 0.42 -0.13 -0.55 8.40 8.24 2jv9A8 ALA 71 HA -0.10 0.06 0.42 -0.75 4.34 3.96 2jv9A8 ALA 71 HB3 0.22 0.02 0.16 -0.04 1.41 1.78 2jv9A8 GLU 72 H 0.10 0.65 -0.27 -0.55 8.60 8.53 2jv9A8 GLU 72 HA 0.05 -0.15 0.52 -0.75 4.29 3.95 2jv9A8 GLU 72 HB2 0.11 0.04 0.02 -0.04 2.09 2.21 2jv9A8 GLU 72 HB3 0.06 0.03 0.08 -0.04 1.99 2.11 2jv9A8 GLU 72 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 2jv9A8 GLU 72 HG3 0.04 0.04 -0.06 -0.04 2.34 2.32 2jv9A8 LYS 73 H 0.02 0.44 -0.11 -0.55 8.42 8.22 2jv9A8 LYS 73 HA 0.01 0.01 0.41 -0.75 4.32 3.99 2jv9A8 LYS 73 HB2 0.02 0.08 0.21 -0.04 1.87 2.14 2jv9A8 LYS 73 HB3 -0.00 0.05 0.13 -0.04 1.79 1.94 2jv9A8 LYS 73 HG2 0.01 0.03 -0.06 -0.04 1.46 1.39 2jv9A8 LYS 73 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 2jv9A8 LYS 73 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 2jv9A8 LYS 73 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 2jv9A8 LYS 73 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2jv9A8 LYS 73 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2jv9A8 LEU 74 H -0.09 0.47 -0.25 -0.55 8.37 7.95 2jv9A8 LEU 74 HA -0.07 0.07 0.54 -0.75 4.35 4.14 2jv9A8 LEU 74 HB2 -0.54 0.04 0.10 -0.04 1.64 1.20 2jv9A8 LEU 74 HB3 -0.55 -0.03 -0.04 -0.04 1.64 0.98 2jv9A8 LEU 74 HG -0.13 0.00 0.02 -0.04 1.64 1.49 2jv9A8 LEU 74 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.41 2jv9A8 LEU 74 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2jv9A8 ALA 75 H -0.08 0.44 -0.07 -0.55 8.40 8.14 2jv9A8 ALA 75 HA 0.03 0.18 0.81 -0.75 4.34 4.61 2jv9A8 ALA 75 HB3 0.07 -0.04 0.04 -0.04 1.41 1.44 2jv9A8 ASP 76 H 0.00 0.49 0.01 -0.55 8.40 8.35 2jv9A8 ASP 76 HA 0.02 -0.06 0.45 -0.75 4.63 4.29 2jv9A8 ASP 76 HB2 0.01 -0.10 0.17 -0.04 2.71 2.75 2jv9A8 ASP 76 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 2jv9A8 CYS 77 H 0.04 0.06 -0.36 -0.55 8.50 7.70 2jv9A8 CYS 77 HA -0.01 0.11 0.26 -0.75 4.58 4.19 2jv9A8 CYS 77 HB2 0.07 0.08 -0.06 -0.04 2.97 3.02 2jv9A8 CYS 77 HB3 0.07 0.06 -0.03 -0.04 2.97 3.03 2jv9A8 ALA 78 H -0.13 0.03 0.11 -0.55 8.40 7.86 2jv9A8 ALA 78 HA -0.02 0.20 0.55 -0.75 4.34 4.32 2jv9A8 ALA 78 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.34 2jv9A8 GLN 79 H -0.00 0.18 0.01 -0.55 8.47 8.11 2jv9A8 GLN 79 HA -0.00 0.19 0.81 -0.75 4.36 4.60 2jv9A8 GLN 79 HB2 -0.04 -0.02 0.12 -0.04 2.15 2.17 2jv9A8 GLN 79 HB3 -0.01 0.10 -0.06 -0.04 2.02 2.01 2jv9A8 GLN 79 HG2 -0.01 0.01 0.05 -0.04 2.40 2.41 2jv9A8 GLN 79 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.40 2jv9A8 GLN 79 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 2jv9A8 GLN 79 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2jv9A8 LEU 80 H 0.11 0.16 -0.15 -0.55 8.37 7.94 2jv9A8 LEU 80 HA -0.00 0.20 0.72 -0.75 4.35 4.51 2jv9A8 LEU 80 HB2 0.17 0.00 -0.05 -0.04 1.64 1.72 2jv9A8 LEU 80 HB3 0.05 0.01 0.06 -0.04 1.64 1.73 2jv9A8 LEU 80 HG 0.09 -0.05 -0.08 -0.04 1.64 1.55 2jv9A8 LEU 80 HD13 0.07 0.01 -0.14 -0.04 0.93 0.84 2jv9A8 LEU 80 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 2jv9A8 LEU 81 H -0.14 0.09 -0.02 -0.55 8.37 7.75 2jv9A8 LEU 81 HA -0.18 0.15 0.86 -0.75 4.35 4.43 2jv9A8 LEU 81 HB2 -0.94 0.03 -0.04 -0.04 1.64 0.65 2jv9A8 LEU 81 HB3 -0.26 0.01 -0.05 -0.04 1.64 1.29 2jv9A8 LEU 81 HG 0.01 -0.08 -0.13 -0.04 1.64 1.39 2jv9A8 LEU 81 HD13 -0.19 0.02 -0.11 -0.04 0.93 0.61 2jv9A8 LEU 81 HD23 0.02 0.05 -0.30 -0.04 0.89 0.62 2jv9A8 GLU 82 H -0.21 0.18 0.11 -0.55 8.60 8.14 2jv9A8 GLU 82 HA -0.27 0.23 0.84 -0.75 4.29 4.34 2jv9A8 GLU 82 HB2 -0.12 -0.02 0.09 -0.04 2.09 2.00 2jv9A8 GLU 82 HB3 -0.11 -0.07 0.03 -0.04 1.99 1.80 2jv9A8 GLU 82 HG2 -0.13 0.09 -0.10 -0.04 2.34 2.16 2jv9A8 GLU 82 HG3 -0.13 0.02 -0.35 -0.04 2.34 1.84 2jv9A8 VAL 83 H -0.11 0.27 0.11 -0.55 8.24 7.96 2jv9A8 VAL 83 HA -0.04 0.11 0.34 -0.75 4.13 3.78 2jv9A8 VAL 83 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 2jv9A8 VAL 83 HG13 0.07 0.03 -0.05 -0.04 0.97 0.98 2jv9A8 VAL 83 HG23 0.19 0.01 -0.07 -0.04 0.95 1.04 2jv9A8 ASP 84 H -0.06 0.14 -0.05 -0.55 8.40 7.88 2jv9A8 ASP 84 HA -0.04 0.11 0.37 -0.75 4.63 4.31 2jv9A8 ASP 84 HB2 -0.05 -0.05 0.06 -0.04 2.71 2.63 2jv9A8 ASP 84 HB3 -0.04 0.10 -0.02 -0.04 2.70 2.70 2jv9A8 ASP 85 H -0.10 0.04 -0.38 -0.55 8.40 7.42 2jv9A8 ASP 85 HA -0.06 0.11 0.41 -0.75 4.63 4.33 2jv9A8 ASP 85 HB2 -0.11 0.00 0.12 -0.04 2.71 2.69 2jv9A8 ASP 85 HB3 -0.07 0.04 -0.01 -0.04 2.70 2.61 2jv9A8 MET 86 H -0.20 0.46 -0.16 -0.55 8.47 8.01 2jv9A8 MET 86 HA -0.18 -0.03 0.37 -0.75 4.52 3.92 2jv9A8 MET 86 HB2 -0.70 0.11 0.17 -0.04 2.15 1.69 2jv9A8 MET 86 HB3 -1.28 0.01 -0.05 -0.04 2.03 0.67 2jv9A8 MET 86 HG2 -0.15 -0.08 -0.01 -0.04 2.63 2.35 2jv9A8 MET 86 HG3 -0.22 0.11 -0.11 -0.04 2.56 2.29 2jv9A8 MET 86 HE3 0.35 -0.01 -0.03 -0.04 2.10 2.37 2jv9A8 VAL 87 H -0.22 0.58 -0.17 -0.55 8.24 7.88 2jv9A8 VAL 87 HA -0.04 0.05 0.37 -0.75 4.13 3.75 2jv9A8 VAL 87 HB -0.04 0.07 0.16 -0.04 2.12 2.27 2jv9A8 VAL 87 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.87 2jv9A8 VAL 87 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 2jv9A8 ARG 88 H -0.06 0.50 -0.12 -0.55 8.46 8.23 2jv9A8 ARG 88 HA -0.01 0.05 0.45 -0.75 4.34 4.08 2jv9A8 ARG 88 HB2 -0.03 -0.03 0.18 -0.04 1.90 1.97 2jv9A8 ARG 88 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2jv9A8 ARG 88 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2jv9A8 ARG 88 HG3 -0.02 0.10 0.08 -0.04 1.67 1.79 2jv9A8 ARG 88 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 2jv9A8 ARG 88 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2jv9A8 LEU 89 H -0.04 0.72 0.02 -0.55 8.37 8.52 2jv9A8 LEU 89 HA -0.00 0.02 0.38 -0.75 4.35 3.99 2jv9A8 LEU 89 HB2 -0.03 -0.02 0.13 -0.04 1.64 1.68 2jv9A8 LEU 89 HB3 0.01 0.03 -0.09 -0.04 1.64 1.54 2jv9A8 LEU 89 HG -0.03 0.03 0.12 -0.04 1.64 1.72 2jv9A8 LEU 89 HD13 -0.03 -0.05 -0.16 -0.04 0.93 0.65 2jv9A8 LEU 89 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 2jv9A8 ALA 90 H -0.00 0.41 -0.08 -0.55 8.40 8.19 2jv9A8 ALA 90 HA 0.08 0.05 0.32 -0.75 4.34 4.04 2jv9A8 ALA 90 HB3 0.05 0.05 0.03 -0.04 1.41 1.50 2jv9A8 VAL 91 H 0.05 -0.05 -0.58 -0.55 8.24 7.11 2jv9A8 VAL 91 HA 0.09 0.04 0.44 -0.75 4.13 3.95 2jv9A8 VAL 91 HB 0.04 0.02 -0.03 -0.04 2.12 2.10 2jv9A8 VAL 91 HG13 0.04 -0.04 -0.03 -0.04 0.97 0.90 2jv9A8 VAL 91 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 2jv9A8 PRO 92 HA 0.05 0.11 0.43 -0.51 4.44 4.51 2jv9A8 PRO 92 HB2 0.05 0.02 0.00 -0.04 2.28 2.31 2jv9A8 PRO 92 HB3 0.14 0.01 0.09 -0.04 2.02 2.21 2jv9A8 PRO 92 HG2 0.31 0.10 0.00 -0.04 2.03 2.39 2jv9A8 PRO 92 HG3 0.28 0.06 -0.06 -0.04 2.03 2.28 2jv9A8 PRO 92 HD2 0.16 0.07 0.05 -0.04 3.68 3.92 2jv9A8 PRO 92 HD3 0.17 0.17 -0.11 -0.04 3.65 3.85 2jv9A8 ASP 93 H 0.01 0.14 0.15 -0.55 8.40 8.16 2jv9A8 ASP 93 HA 0.01 0.24 0.91 -0.75 4.63 5.03 2jv9A8 ASP 93 HB2 0.00 0.21 -0.02 -0.04 2.71 2.86 2jv9A8 ASP 93 HB3 -0.00 -0.13 0.16 -0.04 2.70 2.69 2jv9A8 SER 94 H 0.00 0.30 0.09 -0.55 8.46 8.31 2jv9A8 SER 94 HA -0.08 0.07 0.29 -0.75 4.49 4.01 2jv9A8 SER 94 HB2 0.04 0.08 0.05 -0.04 3.95 4.08 2jv9A8 SER 94 HB3 0.10 -0.02 0.12 -0.04 3.93 4.08 2jv9A8 LYS 95 H -0.04 0.06 -0.46 -0.55 8.42 7.43 2jv9A8 LYS 95 HA -0.07 0.13 0.47 -0.75 4.32 4.09 2jv9A8 LYS 95 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 2jv9A8 LYS 95 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 2jv9A8 LYS 95 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 2jv9A8 LYS 95 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2jv9A8 LYS 95 HD2 -0.19 -0.03 0.02 -0.04 1.69 1.45 2jv9A8 LYS 95 HD3 -0.10 0.02 0.00 -0.04 1.68 1.57 2jv9A8 LYS 95 HE2 -0.13 0.03 -0.01 -0.04 2.99 2.85 2jv9A8 LYS 95 HE3 -0.06 0.04 -0.01 -0.04 2.99 2.92 2jv9A8 CYS 96 H -0.01 0.12 -0.13 -0.55 8.50 7.94 2jv9A8 CYS 96 HA 0.05 0.12 0.44 -0.75 4.58 4.43 2jv9A8 CYS 96 HB2 0.04 0.08 0.05 -0.04 2.97 3.09 2jv9A8 CYS 96 HB3 0.01 -0.02 0.16 -0.04 2.97 3.08 2jv9A8 VAL 97 H -0.07 0.54 -0.06 -0.55 8.24 8.10 2jv9A8 VAL 97 HA 0.12 0.06 0.39 -0.75 4.13 3.95 2jv9A8 VAL 97 HB -0.49 -0.01 0.05 -0.04 2.12 1.63 2jv9A8 VAL 97 HG13 -1.35 0.01 -0.10 -0.04 0.97 -0.51 2jv9A8 VAL 97 HG23 -0.43 0.05 -0.02 -0.04 0.95 0.51 2jv9A8 TYR 98 H -0.11 0.44 -0.27 -0.55 8.29 7.80 2jv9A8 TYR 98 HA -0.30 0.02 0.37 -0.75 4.56 3.90 2jv9A8 TYR 98 HB2 -0.42 0.04 0.16 -0.04 3.06 2.79 2jv9A8 TYR 98 HB3 -0.18 0.02 0.25 -0.04 2.98 3.03 2jv9A8 TYR 98 HD2 -0.20 0.03 -0.17 -0.04 7.15 6.77 2jv9A8 TYR 98 HE2 -0.11 -0.00 -0.08 -0.04 6.85 6.62 2jv9A8 THR 99 H 0.16 0.70 -0.13 -0.55 8.28 8.47 2jv9A8 THR 99 HA 0.10 0.01 0.40 -0.75 4.39 4.14 2jv9A8 THR 99 HB 0.10 0.04 0.14 -0.04 4.32 4.57 2jv9A8 THR 99 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.20 2jv9A8 TYR 100 H 0.22 0.57 -0.25 -0.55 8.29 8.28 2jv9A8 TYR 100 HA 0.10 -0.03 0.39 -0.75 4.56 4.26 2jv9A8 TYR 100 HB2 0.18 0.05 0.11 -0.04 3.06 3.35 2jv9A8 TYR 100 HB3 0.29 0.10 0.16 -0.04 2.98 3.49 2jv9A8 TYR 100 HD2 0.30 -0.05 -0.17 -0.04 7.15 7.20 2jv9A8 TYR 100 HE2 0.29 0.07 -0.04 -0.04 6.85 7.13 2jv9A8 ILE 101 H 0.21 0.79 -0.05 -0.55 8.25 8.66 2jv9A8 ILE 101 HA 0.31 0.02 0.39 -0.75 4.18 4.15 2jv9A8 ILE 101 HB -0.14 0.06 0.17 -0.04 1.89 1.94 2jv9A8 ILE 101 HG12 0.35 0.04 0.07 -0.04 1.49 1.91 2jv9A8 ILE 101 HG13 0.15 -0.10 -0.10 -0.04 1.21 1.12 2jv9A8 ILE 101 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 2jv9A8 ILE 101 HD13 0.63 -0.01 -0.04 -0.04 0.88 1.42 2jv9A8 GLN 102 H -0.25 0.82 -0.18 -0.55 8.47 8.31 2jv9A8 GLN 102 HA -0.33 -0.03 0.36 -0.75 4.36 3.61 2jv9A8 GLN 102 HB2 -0.52 0.10 0.11 -0.04 2.15 1.80 2jv9A8 GLN 102 HB3 -0.12 0.09 0.21 -0.04 2.02 2.15 2jv9A8 GLN 102 HG2 -0.10 0.00 -0.15 -0.04 2.40 2.12 2jv9A8 GLN 102 HG3 -0.26 -0.04 0.01 -0.04 2.39 2.06 2jv9A8 GLN 102 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2jv9A8 GLN 102 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 2jv9A8 GLU 103 H -0.08 0.58 -0.01 -0.55 8.60 8.54 2jv9A8 GLU 103 HA -0.04 0.03 0.43 -0.75 4.29 3.95 2jv9A8 GLU 103 HB2 -0.07 0.06 0.18 -0.04 2.09 2.21 2jv9A8 GLU 103 HB3 -0.14 0.00 0.11 -0.04 1.99 1.92 2jv9A8 GLU 103 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.33 2jv9A8 GLU 103 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 2jv9A8 LEU 104 H -0.10 0.58 -0.15 -0.55 8.37 8.16 2jv9A8 LEU 104 HA 0.00 0.02 0.42 -0.75 4.35 4.03 2jv9A8 LEU 104 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 2jv9A8 LEU 104 HB3 0.18 0.06 0.18 -0.04 1.64 2.02 2jv9A8 LEU 104 HG 0.27 -0.00 -0.18 -0.04 1.64 1.68 2jv9A8 LEU 104 HD13 0.22 -0.01 0.03 -0.04 0.93 1.13 2jv9A8 LEU 104 HD23 0.58 -0.01 -0.07 -0.04 0.89 1.35 2jv9A8 TYR 105 H 0.07 1.04 -0.05 -0.55 8.29 8.79 2jv9A8 TYR 105 HA -0.14 -0.02 0.38 -0.75 4.56 4.02 2jv9A8 TYR 105 HB2 -0.41 0.01 0.08 -0.04 3.06 2.69 2jv9A8 TYR 105 HB3 -0.26 0.16 0.21 -0.04 2.98 3.05 2jv9A8 TYR 105 HD2 -0.86 0.03 -0.11 -0.04 7.15 6.16 2jv9A8 TYR 105 HE2 -0.63 0.01 -0.06 -0.04 6.85 6.13 2jv9A8 ARG 106 H 0.05 0.57 -0.15 -0.55 8.46 8.38 2jv9A8 ARG 106 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 2jv9A8 ARG 106 HB2 0.02 0.06 0.16 -0.04 1.90 2.11 2jv9A8 ARG 106 HB3 -0.02 0.12 0.12 -0.04 1.80 1.99 2jv9A8 ARG 106 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 2jv9A8 ARG 106 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 2jv9A8 ARG 106 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2jv9A8 ARG 106 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2jv9A8 SER 107 H -0.03 0.51 -0.13 -0.55 8.46 8.26 2jv9A8 SER 107 HA -0.02 0.01 0.44 -0.75 4.49 4.16 2jv9A8 SER 107 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 2jv9A8 SER 107 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2jv9A8 LEU 108 H -0.10 0.54 -0.24 -0.55 8.37 8.02 2jv9A8 LEU 108 HA -0.10 0.07 0.47 -0.75 4.35 4.04 2jv9A8 LEU 108 HB2 -0.30 0.19 0.16 -0.04 1.64 1.65 2jv9A8 LEU 108 HB3 -0.28 -0.15 -0.00 -0.04 1.64 1.17 2jv9A8 LEU 108 HG 0.00 0.22 0.05 -0.04 1.64 1.87 2jv9A8 LEU 108 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2jv9A8 LEU 108 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.67 2jv9A8 VAL 109 H -0.30 0.57 -0.08 -0.55 8.24 7.88 2jv9A8 VAL 109 HA -0.21 -0.07 0.45 -0.75 4.13 3.55 2jv9A8 VAL 109 HB -0.20 0.13 0.24 -0.04 2.12 2.25 2jv9A8 VAL 109 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.74 2jv9A8 VAL 109 HG23 -0.60 0.04 0.02 -0.04 0.95 0.36 2jv9A8 GLN 110 H -0.09 0.56 -0.02 -0.55 8.47 8.37 2jv9A8 GLN 110 HA -0.04 0.03 0.43 -0.75 4.36 4.02 2jv9A8 GLN 110 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.10 2jv9A8 GLN 110 HB3 -0.03 -0.05 0.12 -0.04 2.02 2.01 2jv9A8 GLN 110 HG2 -0.05 0.14 0.25 -0.04 2.40 2.70 2jv9A8 GLN 110 HG3 -0.02 0.08 0.09 -0.04 2.39 2.50 2jv9A8 GLN 110 HE21 -0.03 0.08 -0.20 -0.04 6.97 6.78 2jv9A8 GLN 110 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.53 2jv9A8 LYS 111 H -0.05 0.43 -0.19 -0.55 8.42 8.06 2jv9A8 LYS 111 HA -0.01 0.02 0.38 -0.75 4.32 3.95 2jv9A8 LYS 111 HB2 -0.04 -0.01 0.23 -0.04 1.87 2.01 2jv9A8 LYS 111 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 2jv9A8 LYS 111 HG2 0.01 -0.03 0.12 -0.04 1.46 1.52 2jv9A8 LYS 111 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 2jv9A8 LYS 111 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 2jv9A8 LYS 111 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 2jv9A8 LYS 111 HE2 0.14 0.03 0.01 -0.04 2.99 3.14 2jv9A8 LYS 111 HE3 0.09 -0.01 0.01 -0.04 2.99 3.03 2jv9A8 GLY 112 H -0.08 0.22 -0.65 -0.55 8.43 7.39 2jv9A8 GLY 112 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.72 2jv9A8 GLY 112 HA3 -0.04 0.13 0.60 -0.51 4.01 4.19 2jv9A8 LEU 113 H -0.11 0.41 0.00 -0.55 8.37 8.13 2jv9A8 LEU 113 HA -0.12 0.15 0.40 -0.75 4.35 4.03 2jv9A8 LEU 113 HB2 -0.20 -0.05 0.19 -0.04 1.64 1.54 2jv9A8 LEU 113 HB3 -0.33 0.00 -0.04 -0.04 1.64 1.23 2jv9A8 LEU 113 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 2jv9A8 LEU 113 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 2jv9A8 LEU 113 HD23 -0.22 0.02 0.02 -0.04 0.89 0.67 2jv9A8 VAL 114 H -0.17 0.23 -0.18 -0.55 8.24 7.57 2jv9A8 VAL 114 HA -0.04 0.10 0.37 -0.75 4.13 3.80 2jv9A8 VAL 114 HB -0.21 -0.01 -0.09 -0.04 2.12 1.76 2jv9A8 VAL 114 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.79 2jv9A8 VAL 114 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2jv9A8 LYS 115 H -0.06 0.08 -0.51 -0.55 8.42 7.37 2jv9A8 LYS 115 HA 0.01 0.08 0.49 -0.75 4.32 4.15 2jv9A8 LYS 115 HB2 -0.03 0.08 0.08 -0.04 1.87 1.96 2jv9A8 LYS 115 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2jv9A8 LYS 115 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2jv9A8 LYS 115 HG3 -0.03 -0.08 -0.08 -0.04 1.46 1.22 2jv9A8 LYS 115 HD2 -0.03 0.07 0.02 -0.04 1.69 1.71 2jv9A8 LYS 115 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2jv9A8 LYS 115 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jv9A8 LYS 115 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2jv9A8 THR 116 H -0.01 0.41 -0.43 -0.55 8.28 7.71 2jv9A8 THR 116 HA -0.03 0.13 0.49 -0.75 4.39 4.22 2jv9A8 THR 116 HB -0.01 -0.08 0.12 -0.04 4.32 4.30 2jv9A8 THR 116 HG23 -0.03 -0.02 -0.00 -0.04 1.22 1.12 2jv9A8 LYS 117 H 0.00 0.20 0.06 -0.55 8.42 8.12 2jv9A8 LYS 117 HA -0.00 0.09 0.70 -0.75 4.32 4.35 2jv9A8 LYS 117 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.80 2jv9A8 LYS 117 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 2jv9A8 LYS 117 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 2jv9A8 LYS 117 HG3 -0.02 -0.03 -0.57 -0.04 1.46 0.81 2jv9A8 LYS 117 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2jv9A8 LYS 117 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2jv9A8 LYS 117 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 2jv9A8 LYS 117 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2jv9A8 LYS 118 H 0.00 0.09 0.10 -0.55 8.42 8.06 2jv9A8 LYS 118 HA 0.02 0.06 0.47 -0.75 4.32 4.11 2jv9A8 LYS 118 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2jv9A8 LYS 118 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2jv9A8 LYS 118 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 2jv9A8 LYS 118 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 2jv9A8 LYS 118 HD2 0.00 0.03 -0.00 -0.04 1.69 1.67 2jv9A8 LYS 118 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2jv9A8 LYS 118 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jv9A8 LYS 118 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2jv9A8 LYS 119 H 0.02 0.04 0.08 -0.55 8.42 8.01 2jv9A8 LYS 119 HA 0.02 0.03 0.19 -0.75 4.32 3.81 2jv9A8 LYS 119 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2jv9A8 LYS 119 HB3 0.01 -0.03 0.00 -0.04 1.79 1.74 2jv9A8 LYS 119 HG2 0.01 -0.14 -0.62 -0.04 1.46 0.67 2jv9A8 LYS 119 HG3 0.01 0.22 -0.10 -0.04 1.46 1.54 2jv9A8 LYS 119 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2jv9A8 LYS 119 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2jv9A8 LYS 119 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 2jv9A8 LYS 119 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90