============================================================================= 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 6.947 6.764 -2.204 -99.200 -91.000 TRP6 12 1.020 6.082 4.747 -1.264 -99.200 -91.000 TYR 20 0.840 -1.543 0.387 -9.866 -99.200 -91.000 HIS 22 0.900 -12.549 0.303 -6.750 -99.200 -91.000 PHE 28 1.000 -1.489 7.513 5.223 -99.200 -91.000 TRP 32 1.040 -5.015 3.154 2.757 -99.200 -91.000 TRP6 32 1.020 -2.966 1.996 2.345 -99.200 -91.000 PHE 38 1.000 -1.975 -2.511 2.892 -99.200 -91.000 HIS 43 0.900 0.257 -4.258 -11.407 -99.200 -91.000 PHE 45 1.000 6.777 0.166 -5.760 -99.200 -91.000 PHE 46 1.000 7.884 -6.094 -6.080 -99.200 -91.000 PHE 50 1.000 -1.153 -8.055 -7.475 -99.200 -91.000 TYR 52 0.840 -5.603 -2.460 -8.929 -99.200 -91.000 HIS 62 0.900 -9.331 -15.449 -2.819 -99.200 -91.000 PHE 64 1.000 -7.426 -6.064 2.516 -99.200 -91.000 PHE 68 1.000 -1.149 -7.699 3.749 -99.200 -91.000 TYR 98 0.840 4.765 5.932 9.379 -99.200 -91.000 TYR 100 0.840 2.739 -4.098 4.645 -99.200 -91.000 TYR 105 0.840 10.692 5.229 1.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv9A16 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.63 2jv9A16 GLY 1 HA3 0.00 -0.00 0.14 -0.51 4.01 3.65 2jv9A16 PRO 2 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2jv9A16 PRO 2 HB2 -0.01 -0.03 0.26 -0.04 2.28 2.46 2jv9A16 PRO 2 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 2jv9A16 PRO 2 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 2jv9A16 PRO 2 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 2jv9A16 PRO 2 HD2 -0.00 0.13 0.06 -0.04 3.68 3.83 2jv9A16 PRO 2 HD3 -0.00 0.14 0.15 -0.04 3.65 3.89 2jv9A16 LEU 3 H 0.01 1.01 -0.07 -0.55 8.37 8.77 2jv9A16 LEU 3 HA 0.01 0.07 0.33 -0.75 4.35 4.00 2jv9A16 LEU 3 HB2 0.02 0.04 0.08 -0.04 1.64 1.73 2jv9A16 LEU 3 HB3 0.02 -0.04 0.17 -0.04 1.64 1.75 2jv9A16 LEU 3 HG 0.01 0.14 -0.16 -0.04 1.64 1.59 2jv9A16 LEU 3 HD13 0.01 -0.00 0.01 -0.04 0.93 0.92 2jv9A16 LEU 3 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2jv9A16 GLY 4 H 0.01 0.16 -1.47 -0.55 8.43 6.58 2jv9A16 GLY 4 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2jv9A16 GLY 4 HA3 0.04 0.23 0.82 -0.51 4.01 4.59 2jv9A16 SER 5 H -0.01 0.26 0.12 -0.55 8.46 8.28 2jv9A16 SER 5 HA 0.00 0.14 0.40 -0.75 4.49 4.28 2jv9A16 SER 5 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 2jv9A16 SER 5 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.95 2jv9A16 LYS 6 H 0.00 0.09 -0.34 -0.55 8.42 7.62 2jv9A16 LYS 6 HA 0.11 0.11 0.46 -0.75 4.32 4.25 2jv9A16 LYS 6 HB2 0.04 0.05 -0.04 -0.04 1.87 1.87 2jv9A16 LYS 6 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.80 2jv9A16 LYS 6 HG2 -0.10 0.05 -0.03 -0.04 1.46 1.35 2jv9A16 LYS 6 HG3 -0.16 -0.06 -0.01 -0.04 1.46 1.20 2jv9A16 LYS 6 HD2 -0.40 -0.01 -0.03 -0.04 1.69 1.21 2jv9A16 LYS 6 HD3 -0.52 0.02 -0.04 -0.04 1.68 1.10 2jv9A16 LYS 6 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.81 2jv9A16 LYS 6 HE3 -0.09 -0.00 -0.03 -0.04 2.99 2.82 2jv9A16 ASN 7 H 0.07 0.60 -0.73 -0.55 8.53 7.92 2jv9A16 ASN 7 HA 0.15 0.04 0.39 -0.75 4.76 4.59 2jv9A16 ASN 7 HB2 0.07 0.03 0.08 -0.04 2.88 3.02 2jv9A16 ASN 7 HB3 0.06 0.05 0.05 -0.04 2.79 2.91 2jv9A16 ASN 7 HD21 0.07 -0.00 -0.29 -0.04 7.03 6.76 2jv9A16 ASN 7 HD22 0.07 0.02 -0.11 -0.04 7.74 7.67 2jv9A16 MET 8 H 0.06 0.31 -0.18 -0.55 8.47 8.12 2jv9A16 MET 8 HA 0.09 0.10 0.36 -0.75 4.52 4.32 2jv9A16 MET 8 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 2jv9A16 MET 8 HB3 -0.05 0.02 0.10 -0.04 2.03 2.06 2jv9A16 MET 8 HG2 -0.13 -0.01 -0.23 -0.04 2.63 2.22 2jv9A16 MET 8 HG3 0.04 0.01 0.03 -0.04 2.56 2.59 2jv9A16 MET 8 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2jv9A16 LEU 9 H 0.09 0.13 -0.32 -0.55 8.37 7.73 2jv9A16 LEU 9 HA 0.18 0.08 0.35 -0.75 4.35 4.21 2jv9A16 LEU 9 HB2 0.26 0.12 0.09 -0.04 1.64 2.07 2jv9A16 LEU 9 HB3 0.32 -0.00 -0.05 -0.04 1.64 1.86 2jv9A16 LEU 9 HG -0.13 -0.02 0.02 -0.04 1.64 1.48 2jv9A16 LEU 9 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.73 2jv9A16 LEU 9 HD23 -0.46 0.02 -0.06 -0.04 0.89 0.35 2jv9A16 LEU 10 H 0.35 0.45 -0.22 -0.55 8.37 8.39 2jv9A16 LEU 10 HA 0.24 -0.01 0.32 -0.75 4.35 4.14 2jv9A16 LEU 10 HB2 0.32 0.02 0.08 -0.04 1.64 2.02 2jv9A16 LEU 10 HB3 0.16 0.11 0.06 -0.04 1.64 1.93 2jv9A16 LEU 10 HG 0.02 0.04 -0.04 -0.04 1.64 1.62 2jv9A16 LEU 10 HD13 -0.38 -0.04 -0.24 -0.04 0.93 0.23 2jv9A16 LEU 10 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2jv9A16 GLU 11 H 0.20 0.64 -0.21 -0.55 8.60 8.69 2jv9A16 GLU 11 HA 0.11 0.02 0.36 -0.75 4.29 4.02 2jv9A16 GLU 11 HB2 0.12 0.07 0.10 -0.04 2.09 2.35 2jv9A16 GLU 11 HB3 0.19 0.07 0.19 -0.04 1.99 2.40 2jv9A16 GLU 11 HG2 0.11 -0.02 -0.04 -0.04 2.34 2.35 2jv9A16 GLU 11 HG3 0.12 0.01 -0.17 -0.04 2.34 2.26 2jv9A16 TRP 12 H 0.39 0.78 -0.03 -0.55 7.97 8.55 2jv9A16 TRP 12 HA 0.10 0.03 0.34 -0.75 4.62 4.33 2jv9A16 TRP 12 HB2 0.10 0.05 0.12 -0.04 3.23 3.45 2jv9A16 TRP 12 HB3 0.13 0.01 0.27 -0.04 3.23 3.59 2jv9A16 TRP 12 HD1 0.16 0.00 -0.01 -0.04 7.22 7.33 2jv9A16 TRP 12 HE1 0.17 0.02 -0.04 -0.04 10.20 10.31 2jv9A16 TRP 12 HE3 0.20 0.04 0.05 -0.04 7.59 7.84 2jv9A16 TRP 12 HZ2 0.06 0.02 -0.05 -0.04 7.44 7.43 2jv9A16 TRP 12 HZ3 0.28 -0.07 -0.04 -0.04 7.13 7.26 2jv9A16 TRP 12 HH2 0.30 -0.00 -0.07 -0.04 7.19 7.37 2jv9A16 CYS 13 H 0.56 0.78 0.00 -0.55 8.50 9.29 2jv9A16 CYS 13 HA -0.34 0.04 0.33 -0.75 4.58 3.86 2jv9A16 CYS 13 HB2 0.47 0.12 0.10 -0.04 2.97 3.62 2jv9A16 CYS 13 HB3 0.16 0.02 0.01 -0.04 2.97 3.11 2jv9A16 ARG 14 H 0.09 0.54 -0.32 -0.55 8.46 8.22 2jv9A16 ARG 14 HA -0.03 -0.07 0.43 -0.75 4.34 3.91 2jv9A16 ARG 14 HB2 0.05 0.23 0.24 -0.04 1.90 2.38 2jv9A16 ARG 14 HB3 0.01 -0.07 0.01 -0.04 1.80 1.70 2jv9A16 ARG 14 HG2 -0.02 -0.15 0.08 -0.04 1.67 1.54 2jv9A16 ARG 14 HG3 0.03 0.07 0.13 -0.04 1.67 1.86 2jv9A16 ARG 14 HD2 0.04 -0.02 -0.12 -0.04 3.22 3.08 2jv9A16 ARG 14 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2jv9A16 ALA 15 H -0.00 0.56 -0.25 -0.55 8.40 8.16 2jv9A16 ALA 15 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 2jv9A16 ALA 15 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2jv9A16 MET 16 H -0.15 0.37 -0.59 -0.55 8.47 7.55 2jv9A16 MET 16 HA -0.15 0.15 0.87 -0.75 4.52 4.63 2jv9A16 MET 16 HB2 -0.23 -0.01 0.11 -0.04 2.15 1.98 2jv9A16 MET 16 HB3 -0.22 0.01 -0.03 -0.04 2.03 1.75 2jv9A16 MET 16 HG2 -0.36 0.16 0.12 -0.04 2.63 2.52 2jv9A16 MET 16 HG3 -0.27 0.02 -0.01 -0.04 2.56 2.26 2jv9A16 MET 16 HE3 -1.22 -0.04 -0.18 -0.04 2.10 0.62 2jv9A16 THR 17 H -0.09 0.25 -0.04 -0.55 8.28 7.86 2jv9A16 THR 17 HA 0.03 0.08 0.59 -0.75 4.39 4.33 2jv9A16 THR 17 HB -0.07 0.03 0.06 -0.04 4.32 4.30 2jv9A16 THR 17 HG23 -0.11 -0.01 -0.11 -0.04 1.22 0.95 2jv9A16 ARG 18 H -0.08 0.21 -0.19 -0.55 8.46 7.84 2jv9A16 ARG 18 HA -0.05 0.08 0.44 -0.75 4.34 4.05 2jv9A16 ARG 18 HB2 -0.05 0.06 0.09 -0.04 1.90 1.96 2jv9A16 ARG 18 HB3 -0.08 0.01 0.00 -0.04 1.80 1.69 2jv9A16 ARG 18 HG2 -0.06 0.02 -0.18 -0.04 1.67 1.42 2jv9A16 ARG 18 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 2jv9A16 ARG 18 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.14 2jv9A16 ARG 18 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.10 2jv9A16 ASN 19 H -0.16 0.08 -0.35 -0.55 8.53 7.55 2jv9A16 ASN 19 HA -0.19 0.01 0.33 -0.75 4.76 4.15 2jv9A16 ASN 19 HB2 -0.51 0.16 0.02 -0.04 2.88 2.50 2jv9A16 ASN 19 HB3 -0.55 -0.03 -0.04 -0.04 2.79 2.13 2jv9A16 ASN 19 HD21 -0.13 -0.01 0.00 -0.04 7.03 6.85 2jv9A16 ASN 19 HD22 -0.16 -0.00 0.02 -0.04 7.74 7.55 2jv9A16 TYR 20 H -0.15 0.07 -0.61 -0.55 8.29 7.04 2jv9A16 TYR 20 HA -0.08 0.03 0.64 -0.75 4.56 4.40 2jv9A16 TYR 20 HB2 -0.25 0.06 0.04 -0.04 3.06 2.87 2jv9A16 TYR 20 HB3 -0.38 -0.03 0.01 -0.04 2.98 2.54 2jv9A16 TYR 20 HD2 -0.33 0.01 0.00 -0.04 7.15 6.79 2jv9A16 TYR 20 HE2 -0.13 -0.04 -0.03 -0.04 6.85 6.61 2jv9A16 GLU 21 H 0.26 0.10 0.14 -0.55 8.60 8.55 2jv9A16 GLU 21 HA 0.06 0.27 0.89 -0.75 4.29 4.76 2jv9A16 GLU 21 HB2 0.13 0.00 0.04 -0.04 2.09 2.22 2jv9A16 GLU 21 HB3 0.08 -0.11 0.12 -0.04 1.99 2.04 2jv9A16 GLU 21 HG2 0.02 0.05 -0.05 -0.04 2.34 2.33 2jv9A16 GLU 21 HG3 0.04 0.10 -0.32 -0.04 2.34 2.12 2jv9A16 HIS 22 H 0.08 0.20 0.11 -0.55 8.41 8.26 2jv9A16 HIS 22 HA 0.00 0.00 0.29 -0.75 4.63 4.17 2jv9A16 HIS 22 HB2 0.01 -0.02 -0.11 -0.04 3.26 3.10 2jv9A16 HIS 22 HB3 0.06 0.27 -0.02 -0.04 3.20 3.46 2jv9A16 HIS 22 HD2 -0.02 0.01 0.02 -0.04 6.97 6.93 2jv9A16 HIS 22 HE1 -0.03 -0.05 0.04 -0.04 7.75 7.67 2jv9A16 VAL 23 H 0.06 0.09 -0.96 -0.55 8.24 6.88 2jv9A16 VAL 23 HA -0.04 0.05 0.75 -0.75 4.13 4.13 2jv9A16 VAL 23 HB -0.04 0.15 -0.20 -0.04 2.12 1.99 2jv9A16 VAL 23 HG13 -0.24 -0.04 -0.26 -0.04 0.97 0.39 2jv9A16 VAL 23 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.56 2jv9A16 ASP 24 H -0.11 0.20 -0.01 -0.55 8.40 7.94 2jv9A16 ASP 24 HA -0.07 0.21 0.71 -0.75 4.63 4.73 2jv9A16 ASP 24 HB2 -0.05 0.08 -0.21 -0.04 2.71 2.48 2jv9A16 ASP 24 HB3 -0.06 -0.05 0.06 -0.04 2.70 2.60 2jv9A16 ILE 25 H -0.09 0.27 -0.03 -0.55 8.25 7.86 2jv9A16 ILE 25 HA -0.08 0.04 0.63 -0.75 4.18 4.01 2jv9A16 ILE 25 HB -0.06 0.07 0.12 -0.04 1.89 1.98 2jv9A16 ILE 25 HG12 -0.31 -0.01 -0.11 -0.04 1.49 1.02 2jv9A16 ILE 25 HG13 -0.23 -0.04 -0.18 -0.04 1.21 0.72 2jv9A16 ILE 25 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 2jv9A16 ILE 25 HD13 -0.10 0.02 -0.17 -0.04 0.88 0.58 2jv9A16 GLN 26 H -0.01 0.24 0.23 -0.55 8.47 8.38 2jv9A16 GLN 26 HA -0.02 0.22 0.69 -0.75 4.36 4.50 2jv9A16 GLN 26 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 2jv9A16 GLN 26 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2jv9A16 GLN 26 HG2 -0.01 0.06 -0.10 -0.04 2.40 2.31 2jv9A16 GLN 26 HG3 -0.02 -0.01 -0.30 -0.04 2.39 2.02 2jv9A16 GLN 26 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.84 2jv9A16 GLN 26 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2jv9A16 ASN 27 H 0.03 0.08 0.14 -0.55 8.53 8.24 2jv9A16 ASN 27 HA -0.08 0.27 0.57 -0.75 4.76 4.76 2jv9A16 ASN 27 HB2 0.09 -0.17 0.01 -0.04 2.88 2.77 2jv9A16 ASN 27 HB3 0.10 -0.25 0.20 -0.04 2.79 2.80 2jv9A16 ASN 27 HD21 0.04 0.12 -0.05 -0.04 7.03 7.11 2jv9A16 ASN 27 HD22 0.06 -0.10 -0.04 -0.04 7.74 7.61 2jv9A16 PHE 28 H 0.16 0.15 0.12 -0.55 8.34 8.22 2jv9A16 PHE 28 HA -0.40 0.29 0.71 -0.75 4.62 4.46 2jv9A16 PHE 28 HB2 -0.14 -0.07 0.04 -0.04 3.15 2.94 2jv9A16 PHE 28 HB3 -0.48 -0.01 0.02 -0.04 3.06 2.55 2jv9A16 PHE 28 HD2 -0.15 -0.03 -0.06 -0.04 7.28 7.00 2jv9A16 PHE 28 HE2 0.15 0.04 -0.14 -0.04 7.38 7.39 2jv9A16 PHE 28 HZ 0.15 0.07 -0.08 -0.04 7.32 7.43 2jv9A16 SER 29 H 0.11 -0.08 -0.04 -0.55 8.46 7.91 2jv9A16 SER 29 HA 0.07 0.22 0.55 -0.75 4.49 4.58 2jv9A16 SER 29 HB2 0.08 0.24 -0.08 -0.04 3.95 4.15 2jv9A16 SER 29 HB3 0.06 -0.05 -0.08 -0.04 3.93 3.81 2jv9A16 SER 30 H 0.12 0.09 0.09 -0.55 8.46 8.22 2jv9A16 SER 30 HA 0.13 0.25 0.45 -0.75 4.49 4.56 2jv9A16 SER 30 HB2 0.08 0.10 0.12 -0.04 3.95 4.21 2jv9A16 SER 30 HB3 0.09 -0.11 0.12 -0.04 3.93 3.99 2jv9A16 SER 31 H 0.21 -0.04 -0.25 -0.55 8.46 7.84 2jv9A16 SER 31 HA 0.06 0.20 0.43 -0.75 4.49 4.43 2jv9A16 SER 31 HB2 0.23 0.05 0.04 -0.04 3.95 4.24 2jv9A16 SER 31 HB3 -0.02 0.24 0.26 -0.04 3.93 4.36 2jv9A16 TRP 32 H 0.44 0.22 -1.23 -0.55 7.97 6.85 2jv9A16 TRP 32 HA 0.05 0.06 0.75 -0.75 4.62 4.73 2jv9A16 TRP 32 HB2 0.13 0.24 -0.17 -0.04 3.23 3.39 2jv9A16 TRP 32 HB3 0.18 -0.09 0.03 -0.04 3.23 3.31 2jv9A16 TRP 32 HD1 -0.01 -0.30 -0.76 -0.04 7.22 6.11 2jv9A16 TRP 32 HE1 -0.21 0.21 0.03 -0.04 10.20 10.19 2jv9A16 TRP 32 HE3 -0.38 -0.06 -0.02 -0.04 7.59 7.09 2jv9A16 TRP 32 HZ2 0.07 0.04 -0.11 -0.04 7.44 7.40 2jv9A16 TRP 32 HZ3 -2.47 0.00 -0.09 -0.04 7.13 4.53 2jv9A16 TRP 32 HH2 -0.14 0.06 -0.11 -0.04 7.19 6.97 2jv9A16 SER 33 H 0.24 0.40 -0.12 -0.55 8.46 8.42 2jv9A16 SER 33 HA 0.26 0.04 0.32 -0.75 4.49 4.35 2jv9A16 SER 33 HB2 0.15 0.02 0.17 -0.04 3.95 4.24 2jv9A16 SER 33 HB3 0.12 0.02 0.09 -0.04 3.93 4.12 2jv9A16 SER 34 H 0.15 -0.09 -1.11 -0.55 8.46 6.86 2jv9A16 SER 34 HA 0.12 0.26 0.73 -0.75 4.49 4.84 2jv9A16 SER 34 HB2 0.13 0.09 0.07 -0.04 3.95 4.20 2jv9A16 SER 34 HB3 0.08 0.09 -0.02 -0.04 3.93 4.03 2jv9A16 GLY 35 H 0.16 0.38 -0.03 -0.55 8.43 8.40 2jv9A16 GLY 35 HA2 -0.28 -0.01 0.33 -0.51 4.01 3.55 2jv9A16 GLY 35 HA3 -0.96 0.19 0.44 -0.51 4.01 3.18 2jv9A16 MET 36 H -0.10 0.04 -1.16 -0.55 8.47 6.70 2jv9A16 MET 36 HA -0.07 0.12 0.30 -0.75 4.52 4.12 2jv9A16 MET 36 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.01 2jv9A16 MET 36 HB3 0.14 0.10 -0.08 -0.04 2.03 2.15 2jv9A16 MET 36 HG2 -0.09 0.13 -0.12 -0.04 2.63 2.51 2jv9A16 MET 36 HG3 0.02 0.07 -0.04 -0.04 2.56 2.57 2jv9A16 MET 36 HE3 -0.78 0.01 -0.14 -0.04 2.10 1.15 2jv9A16 ALA 37 H -0.30 -0.01 -0.34 -0.55 8.40 7.21 2jv9A16 ALA 37 HA -0.53 0.16 0.34 -0.75 4.34 3.55 2jv9A16 ALA 37 HB3 -1.43 0.02 -0.01 -0.04 1.41 -0.05 2jv9A16 PHE 38 H -0.20 0.08 -0.20 -0.55 8.34 7.47 2jv9A16 PHE 38 HA 0.01 0.06 0.34 -0.75 4.62 4.28 2jv9A16 PHE 38 HB2 -0.25 0.08 0.09 -0.04 3.15 3.04 2jv9A16 PHE 38 HB3 -0.30 0.05 -0.05 -0.04 3.06 2.71 2jv9A16 PHE 38 HD2 0.24 0.04 0.00 -0.04 7.28 7.52 2jv9A16 PHE 38 HE2 0.21 -0.00 -0.04 -0.04 7.38 7.51 2jv9A16 PHE 38 HZ 0.09 -0.07 -0.04 -0.04 7.32 7.25 2jv9A16 CYS 39 H -0.11 0.31 -0.26 -0.55 8.50 7.89 2jv9A16 CYS 39 HA 0.15 0.05 0.43 -0.75 4.58 4.46 2jv9A16 CYS 39 HB2 -0.08 0.05 0.10 -0.04 2.97 2.99 2jv9A16 CYS 39 HB3 0.07 0.02 -0.07 -0.04 2.97 2.94 2jv9A16 ALA 40 H -0.27 0.53 -0.15 -0.55 8.40 7.97 2jv9A16 ALA 40 HA -1.33 0.01 0.38 -0.75 4.34 2.64 2jv9A16 ALA 40 HB3 -1.01 0.00 0.06 -0.04 1.41 0.42 2jv9A16 LEU 41 H -0.31 0.59 -0.19 -0.55 8.37 7.92 2jv9A16 LEU 41 HA -0.25 0.09 0.38 -0.75 4.35 3.81 2jv9A16 LEU 41 HB2 -0.17 -0.02 0.05 -0.04 1.64 1.47 2jv9A16 LEU 41 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 2jv9A16 LEU 41 HG 0.26 0.02 -0.23 -0.04 1.64 1.65 2jv9A16 LEU 41 HD13 -0.23 0.00 -0.00 -0.04 0.93 0.66 2jv9A16 LEU 41 HD23 0.41 -0.03 -0.07 -0.04 0.89 1.16 2jv9A16 ILE 42 H 0.04 0.40 -0.21 -0.55 8.25 7.93 2jv9A16 ILE 42 HA 0.32 0.02 0.46 -0.75 4.18 4.23 2jv9A16 ILE 42 HB 0.25 0.12 0.21 -0.04 1.89 2.42 2jv9A16 ILE 42 HG12 0.29 0.10 0.13 -0.04 1.49 1.97 2jv9A16 ILE 42 HG13 0.25 0.02 0.09 -0.04 1.21 1.53 2jv9A16 ILE 42 HG23 0.21 -0.01 -0.11 -0.04 0.93 0.99 2jv9A16 ILE 42 HD13 0.43 -0.02 0.01 -0.04 0.88 1.25 2jv9A16 HIS 43 H -0.01 0.58 -0.10 -0.55 8.41 8.33 2jv9A16 HIS 43 HA -0.28 0.13 0.40 -0.75 4.63 4.12 2jv9A16 HIS 43 HB2 -0.25 -0.01 0.14 -0.04 3.26 3.11 2jv9A16 HIS 43 HB3 -0.31 0.11 0.07 -0.04 3.20 3.03 2jv9A16 HIS 43 HD2 -0.51 -0.10 0.28 -0.04 6.97 6.59 2jv9A16 HIS 43 HE1 0.07 -0.02 0.05 -0.04 7.75 7.80 2jv9A16 LYS 44 H -0.35 0.15 -1.20 -0.55 8.42 6.47 2jv9A16 LYS 44 HA -0.27 0.04 0.44 -0.75 4.32 3.77 2jv9A16 LYS 44 HB2 -0.37 0.05 0.10 -0.04 1.87 1.60 2jv9A16 LYS 44 HB3 -1.71 0.14 0.11 -0.04 1.79 0.29 2jv9A16 LYS 44 HG2 -0.47 -0.06 -0.00 -0.04 1.46 0.88 2jv9A16 LYS 44 HG3 -0.61 -0.01 -0.23 -0.04 1.46 0.58 2jv9A16 LYS 44 HD2 -0.26 -0.00 0.14 -0.04 1.69 1.53 2jv9A16 LYS 44 HD3 -0.23 0.04 0.08 -0.04 1.68 1.53 2jv9A16 LYS 44 HE2 -0.17 -0.03 0.08 -0.04 2.99 2.83 2jv9A16 LYS 44 HE3 -0.10 -0.00 0.02 -0.04 2.99 2.86 2jv9A16 PHE 45 H -0.68 0.38 -0.03 -0.55 8.34 7.46 2jv9A16 PHE 45 HA -0.33 0.19 0.78 -0.75 4.62 4.50 2jv9A16 PHE 45 HB2 -0.98 -0.00 -0.01 -0.04 3.15 2.11 2jv9A16 PHE 45 HB3 -0.51 -0.01 0.09 -0.04 3.06 2.59 2jv9A16 PHE 45 HD2 0.03 0.05 -0.07 -0.04 7.28 7.24 2jv9A16 PHE 45 HE2 0.01 -0.05 -0.09 -0.04 7.38 7.21 2jv9A16 PHE 45 HZ -0.30 -0.07 -0.06 -0.04 7.32 6.84 2jv9A16 PHE 46 H -0.16 0.26 -0.22 -0.55 8.34 7.67 2jv9A16 PHE 46 HA -0.05 0.19 0.85 -0.75 4.62 4.86 2jv9A16 PHE 46 HB2 -0.10 0.02 0.05 -0.04 3.15 3.08 2jv9A16 PHE 46 HB3 -0.05 -0.07 -0.02 -0.04 3.06 2.88 2jv9A16 PHE 46 HD2 0.08 0.08 -0.00 -0.04 7.28 7.40 2jv9A16 PHE 46 HE2 0.17 -0.00 -0.05 -0.04 7.38 7.45 2jv9A16 PHE 46 HZ 0.08 -0.01 -0.09 -0.04 7.32 7.26 2jv9A16 PRO 47 HA -0.36 0.20 0.53 -0.51 4.44 4.30 2jv9A16 PRO 47 HB2 -0.05 -0.00 -0.05 -0.04 2.28 2.14 2jv9A16 PRO 47 HB3 -0.14 0.06 0.07 -0.04 2.02 1.96 2jv9A16 PRO 47 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 2jv9A16 PRO 47 HG3 -0.15 0.14 -0.02 -0.04 2.03 1.95 2jv9A16 PRO 47 HD2 -0.02 -0.01 0.16 -0.04 3.68 3.77 2jv9A16 PRO 47 HD3 -0.14 0.33 -0.15 -0.04 3.65 3.65 2jv9A16 GLU 48 H 0.01 0.21 -0.06 -0.55 8.60 8.21 2jv9A16 GLU 48 HA 0.03 0.08 0.33 -0.75 4.29 3.98 2jv9A16 GLU 48 HB2 0.06 0.02 -0.00 -0.04 2.09 2.13 2jv9A16 GLU 48 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 2jv9A16 GLU 48 HG2 0.03 0.01 0.01 -0.04 2.34 2.36 2jv9A16 GLU 48 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 2jv9A16 ALA 49 H -0.02 0.01 -1.38 -0.55 8.40 6.46 2jv9A16 ALA 49 HA 0.01 0.01 0.28 -0.75 4.34 3.88 2jv9A16 ALA 49 HB3 -0.43 -0.02 0.06 -0.04 1.41 0.98 2jv9A16 PHE 50 H -0.34 0.35 0.08 -0.55 8.34 7.88 2jv9A16 PHE 50 HA 0.06 0.11 0.39 -0.75 4.62 4.43 2jv9A16 PHE 50 HB2 -0.01 -0.07 -0.10 -0.04 3.15 2.94 2jv9A16 PHE 50 HB3 0.02 0.18 -0.06 -0.04 3.06 3.16 2jv9A16 PHE 50 HD2 -0.01 0.02 -0.48 -0.04 7.28 6.77 2jv9A16 PHE 50 HE2 0.02 0.01 -0.14 -0.04 7.38 7.22 2jv9A16 PHE 50 HZ 0.01 0.09 0.08 -0.04 7.32 7.46 2jv9A16 ASP 51 H 0.18 0.18 0.05 -0.55 8.40 8.26 2jv9A16 ASP 51 HA 0.04 0.19 0.67 -0.75 4.63 4.78 2jv9A16 ASP 51 HB2 0.04 0.01 0.20 -0.04 2.71 2.92 2jv9A16 ASP 51 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 2jv9A16 TYR 52 H -0.29 0.46 0.21 -0.55 8.29 8.11 2jv9A16 TYR 52 HA -0.01 0.03 0.32 -0.75 4.56 4.14 2jv9A16 TYR 52 HB2 -0.21 0.08 0.05 -0.04 3.06 2.94 2jv9A16 TYR 52 HB3 -0.24 0.05 0.07 -0.04 2.98 2.82 2jv9A16 TYR 52 HD2 -0.01 -0.02 -0.20 -0.04 7.15 6.88 2jv9A16 TYR 52 HE2 -0.10 -0.04 0.02 -0.04 6.85 6.70 2jv9A16 ALA 53 H 0.01 0.04 -0.44 -0.55 8.40 7.47 2jv9A16 ALA 53 HA -0.07 0.16 0.52 -0.75 4.34 4.20 2jv9A16 ALA 53 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2jv9A16 GLU 54 H -0.08 0.44 -0.41 -0.55 8.60 8.00 2jv9A16 GLU 54 HA -0.07 0.14 0.72 -0.75 4.29 4.33 2jv9A16 GLU 54 HB2 -0.02 -0.10 0.06 -0.04 2.09 1.99 2jv9A16 GLU 54 HB3 -0.04 0.02 0.00 -0.04 1.99 1.94 2jv9A16 GLU 54 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2jv9A16 GLU 54 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.35 2jv9A16 LEU 55 H -0.24 0.13 -0.21 -0.55 8.37 7.50 2jv9A16 LEU 55 HA -0.17 -0.02 0.49 -0.75 4.35 3.90 2jv9A16 LEU 55 HB2 -0.50 0.17 0.07 -0.04 1.64 1.34 2jv9A16 LEU 55 HB3 -0.31 0.01 -0.00 -0.04 1.64 1.29 2jv9A16 LEU 55 HG -0.16 0.09 -0.07 -0.04 1.64 1.46 2jv9A16 LEU 55 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.40 2jv9A16 LEU 55 HD23 -0.20 -0.00 -0.06 -0.04 0.89 0.58 2jv9A16 ASP 56 H -0.17 0.05 0.17 -0.55 8.40 7.90 2jv9A16 ASP 56 HA -0.20 0.32 0.84 -0.75 4.63 4.84 2jv9A16 ASP 56 HB2 -0.11 -0.05 0.11 -0.04 2.71 2.62 2jv9A16 ASP 56 HB3 -0.10 -0.19 0.10 -0.04 2.70 2.46 2jv9A16 PRO 57 HA -0.15 0.17 0.41 -0.51 4.44 4.35 2jv9A16 PRO 57 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 2jv9A16 PRO 57 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 2jv9A16 PRO 57 HG2 -0.03 0.05 0.08 -0.04 2.03 2.08 2jv9A16 PRO 57 HG3 -0.18 0.10 0.07 -0.04 2.03 1.99 2jv9A16 PRO 57 HD2 -0.09 0.02 0.22 -0.04 3.68 3.79 2jv9A16 PRO 57 HD3 -0.16 0.25 0.23 -0.04 3.65 3.93 2jv9A16 ALA 58 H -0.08 0.12 -0.16 -0.55 8.40 7.73 2jv9A16 ALA 58 HA -0.04 0.13 0.46 -0.75 4.34 4.14 2jv9A16 ALA 58 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 2jv9A16 LYS 59 H -0.10 0.09 -0.34 -0.55 8.42 7.52 2jv9A16 LYS 59 HA -0.16 0.07 0.49 -0.75 4.32 3.96 2jv9A16 LYS 59 HB2 -0.11 0.05 0.15 -0.04 1.87 1.92 2jv9A16 LYS 59 HB3 -0.08 -0.06 0.17 -0.04 1.79 1.78 2jv9A16 LYS 59 HG2 -0.15 0.02 0.00 -0.04 1.46 1.29 2jv9A16 LYS 59 HG3 -0.10 -0.04 -0.01 -0.04 1.46 1.27 2jv9A16 LYS 59 HD2 -0.07 0.00 0.06 -0.04 1.69 1.64 2jv9A16 LYS 59 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2jv9A16 LYS 59 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2jv9A16 LYS 59 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 2jv9A16 ARG 60 H -0.04 0.61 -0.49 -0.55 8.46 7.99 2jv9A16 ARG 60 HA -0.07 0.14 0.45 -0.75 4.34 4.11 2jv9A16 ARG 60 HB2 0.22 -0.01 -0.01 -0.04 1.90 2.06 2jv9A16 ARG 60 HB3 0.04 0.30 0.10 -0.04 1.80 2.20 2jv9A16 ARG 60 HG2 0.03 0.06 0.20 -0.04 1.67 1.92 2jv9A16 ARG 60 HG3 0.14 -0.09 -0.03 -0.04 1.67 1.66 2jv9A16 ARG 60 HD2 0.14 0.04 0.03 -0.04 3.22 3.39 2jv9A16 ARG 60 HD3 0.06 0.11 0.10 -0.04 3.22 3.45 2jv9A16 ARG 61 H 0.04 0.25 0.03 -0.55 8.46 8.23 2jv9A16 ARG 61 HA 0.24 0.06 0.36 -0.75 4.34 4.25 2jv9A16 ARG 61 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 2jv9A16 ARG 61 HB3 0.12 0.00 -0.00 -0.04 1.80 1.88 2jv9A16 ARG 61 HG2 0.07 0.01 0.04 -0.04 1.67 1.75 2jv9A16 ARG 61 HG3 0.03 0.04 0.12 -0.04 1.67 1.82 2jv9A16 ARG 61 HD2 0.03 -0.03 0.00 -0.04 3.22 3.19 2jv9A16 ARG 61 HD3 0.01 0.06 0.02 -0.04 3.22 3.28 2jv9A16 HIS 62 H 0.05 0.13 -0.36 -0.55 8.41 7.67 2jv9A16 HIS 62 HA 0.00 0.04 0.40 -0.75 4.63 4.32 2jv9A16 HIS 62 HB2 -0.06 0.09 0.02 -0.04 3.26 3.27 2jv9A16 HIS 62 HB3 -0.07 0.05 -0.03 -0.04 3.20 3.11 2jv9A16 HIS 62 HD2 0.01 -0.09 -0.18 -0.04 6.97 6.67 2jv9A16 HIS 62 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 2jv9A16 ASN 63 H -0.00 0.25 -0.45 -0.55 8.53 7.79 2jv9A16 ASN 63 HA -0.26 0.03 0.38 -0.75 4.76 4.15 2jv9A16 ASN 63 HB2 -0.21 0.21 0.16 -0.04 2.88 3.00 2jv9A16 ASN 63 HB3 -0.37 0.10 0.14 -0.04 2.79 2.62 2jv9A16 ASN 63 HD21 -0.29 0.05 -0.05 -0.04 7.03 6.70 2jv9A16 ASN 63 HD22 -0.21 -0.04 -0.06 -0.04 7.74 7.39 2jv9A16 PHE 64 H 0.07 0.55 -0.18 -0.55 8.34 8.24 2jv9A16 PHE 64 HA -0.23 0.05 0.47 -0.75 4.62 4.16 2jv9A16 PHE 64 HB2 0.08 0.13 0.20 -0.04 3.15 3.51 2jv9A16 PHE 64 HB3 0.23 -0.11 -0.00 -0.04 3.06 3.13 2jv9A16 PHE 64 HD2 0.03 0.03 -0.08 -0.04 7.28 7.22 2jv9A16 PHE 64 HE2 0.24 0.03 -0.11 -0.04 7.38 7.50 2jv9A16 PHE 64 HZ 0.19 0.10 -0.14 -0.04 7.32 7.42 2jv9A16 THR 65 H 0.21 0.54 0.01 -0.55 8.28 8.49 2jv9A16 THR 65 HA 0.26 -0.02 0.41 -0.75 4.39 4.28 2jv9A16 THR 65 HB 0.04 0.09 0.11 -0.04 4.32 4.52 2jv9A16 THR 65 HG23 0.05 -0.00 0.00 -0.04 1.22 1.23 2jv9A16 LEU 66 H -0.03 0.69 -0.27 -0.55 8.37 8.20 2jv9A16 LEU 66 HA -0.04 0.01 0.37 -0.75 4.35 3.94 2jv9A16 LEU 66 HB2 -0.16 0.04 0.08 -0.04 1.64 1.55 2jv9A16 LEU 66 HB3 -0.30 0.05 0.14 -0.04 1.64 1.49 2jv9A16 LEU 66 HG -0.38 -0.01 -0.33 -0.04 1.64 0.88 2jv9A16 LEU 66 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.85 2jv9A16 LEU 66 HD23 -0.83 -0.01 -0.12 -0.04 0.89 -0.11 2jv9A16 ALA 67 H -0.23 0.60 -0.18 -0.55 8.40 8.05 2jv9A16 ALA 67 HA 0.03 0.05 0.37 -0.75 4.34 4.04 2jv9A16 ALA 67 HB3 -0.40 0.04 -0.02 -0.04 1.41 0.99 2jv9A16 PHE 68 H -0.17 0.48 -0.33 -0.55 8.34 7.76 2jv9A16 PHE 68 HA 0.13 0.08 0.59 -0.75 4.62 4.67 2jv9A16 PHE 68 HB2 0.03 0.02 0.17 -0.04 3.15 3.32 2jv9A16 PHE 68 HB3 0.06 0.01 0.02 -0.04 3.06 3.11 2jv9A16 PHE 68 HD2 0.08 -0.01 -0.16 -0.04 7.28 7.14 2jv9A16 PHE 68 HE2 -0.68 -0.08 -0.13 -0.04 7.38 6.46 2jv9A16 PHE 68 HZ -0.94 -0.08 -0.11 -0.04 7.32 6.16 2jv9A16 SER 69 H 0.16 1.18 0.24 -0.55 8.46 9.50 2jv9A16 SER 69 HA 0.09 -0.01 0.41 -0.75 4.49 4.23 2jv9A16 SER 69 HB2 0.04 -0.03 0.07 -0.04 3.95 3.98 2jv9A16 SER 69 HB3 0.07 -0.06 0.12 -0.04 3.93 4.01 2jv9A16 THR 70 H 0.09 0.52 -0.43 -0.55 8.28 7.91 2jv9A16 THR 70 HA 0.05 0.07 0.54 -0.75 4.39 4.30 2jv9A16 THR 70 HB 0.21 0.04 0.11 -0.04 4.32 4.63 2jv9A16 THR 70 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.13 2jv9A16 ALA 71 H 0.10 0.43 -0.14 -0.55 8.40 8.23 2jv9A16 ALA 71 HA -0.15 0.05 0.41 -0.75 4.34 3.90 2jv9A16 ALA 71 HB3 0.19 0.01 0.16 -0.04 1.41 1.74 2jv9A16 GLU 72 H 0.09 0.59 -0.38 -0.55 8.60 8.35 2jv9A16 GLU 72 HA 0.05 -0.09 0.46 -0.75 4.29 3.97 2jv9A16 GLU 72 HB2 0.10 0.05 -0.00 -0.04 2.09 2.19 2jv9A16 GLU 72 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 2jv9A16 GLU 72 HG2 0.03 0.02 -0.25 -0.04 2.34 2.10 2jv9A16 GLU 72 HG3 0.04 0.03 -0.05 -0.04 2.34 2.32 2jv9A16 LYS 73 H 0.02 0.46 -0.08 -0.55 8.42 8.26 2jv9A16 LYS 73 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2jv9A16 LYS 73 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 2jv9A16 LYS 73 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2jv9A16 LYS 73 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 2jv9A16 LYS 73 HG3 0.03 0.19 0.18 -0.04 1.46 1.81 2jv9A16 LYS 73 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2jv9A16 LYS 73 HD3 0.02 -0.08 0.03 -0.04 1.68 1.61 2jv9A16 LYS 73 HE2 0.03 0.14 -0.04 -0.04 2.99 3.07 2jv9A16 LYS 73 HE3 0.03 0.02 0.03 -0.04 2.99 3.02 2jv9A16 LEU 74 H -0.08 0.41 -0.30 -0.55 8.37 7.85 2jv9A16 LEU 74 HA -0.05 0.08 0.56 -0.75 4.35 4.19 2jv9A16 LEU 74 HB2 -0.46 -0.01 0.09 -0.04 1.64 1.22 2jv9A16 LEU 74 HB3 -0.48 -0.02 -0.03 -0.04 1.64 1.06 2jv9A16 LEU 74 HG -0.12 0.06 0.02 -0.04 1.64 1.55 2jv9A16 LEU 74 HD13 -0.34 -0.03 -0.11 -0.04 0.93 0.40 2jv9A16 LEU 74 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jv9A16 ALA 75 H -0.08 0.58 0.02 -0.55 8.40 8.37 2jv9A16 ALA 75 HA 0.02 0.20 0.85 -0.75 4.34 4.65 2jv9A16 ALA 75 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 2jv9A16 ASP 76 H 0.00 0.49 0.08 -0.55 8.40 8.42 2jv9A16 ASP 76 HA 0.02 -0.04 0.46 -0.75 4.63 4.31 2jv9A16 ASP 76 HB2 0.01 0.03 -0.08 -0.04 2.71 2.63 2jv9A16 ASP 76 HB3 0.01 0.09 -0.05 -0.04 2.70 2.71 2jv9A16 CYS 77 H 0.03 0.09 -0.53 -0.55 8.50 7.55 2jv9A16 CYS 77 HA -0.01 0.08 0.22 -0.75 4.58 4.11 2jv9A16 CYS 77 HB2 0.06 0.07 -0.03 -0.04 2.97 3.03 2jv9A16 CYS 77 HB3 0.10 0.07 -0.06 -0.04 2.97 3.04 2jv9A16 ALA 78 H -0.15 0.03 0.11 -0.55 8.40 7.85 2jv9A16 ALA 78 HA -0.02 0.22 0.58 -0.75 4.34 4.37 2jv9A16 ALA 78 HB3 -0.10 -0.02 0.11 -0.04 1.41 1.35 2jv9A16 GLN 79 H 0.00 0.17 0.05 -0.55 8.47 8.14 2jv9A16 GLN 79 HA -0.03 0.19 0.77 -0.75 4.36 4.54 2jv9A16 GLN 79 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 2jv9A16 GLN 79 HB3 -0.06 -0.01 0.15 -0.04 2.02 2.05 2jv9A16 GLN 79 HG2 -0.00 0.01 -0.09 -0.04 2.40 2.28 2jv9A16 GLN 79 HG3 0.02 0.09 -0.55 -0.04 2.39 1.91 2jv9A16 GLN 79 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.90 2jv9A16 GLN 79 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.56 2jv9A16 LEU 80 H 0.09 0.13 -0.11 -0.55 8.37 7.93 2jv9A16 LEU 80 HA -0.00 0.13 0.43 -0.75 4.35 4.15 2jv9A16 LEU 80 HB2 0.15 -0.01 -0.05 -0.04 1.64 1.70 2jv9A16 LEU 80 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 2jv9A16 LEU 80 HG 0.08 -0.05 0.02 -0.04 1.64 1.65 2jv9A16 LEU 80 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 2jv9A16 LEU 80 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2jv9A16 LEU 81 H -0.16 0.08 -0.30 -0.55 8.37 7.44 2jv9A16 LEU 81 HA -0.14 0.13 0.82 -0.75 4.35 4.40 2jv9A16 LEU 81 HB2 -0.74 0.03 -0.12 -0.04 1.64 0.77 2jv9A16 LEU 81 HB3 -0.17 -0.02 -0.05 -0.04 1.64 1.36 2jv9A16 LEU 81 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 2jv9A16 LEU 81 HD13 -0.19 0.02 -0.11 -0.04 0.93 0.61 2jv9A16 LEU 81 HD23 0.05 0.05 -0.35 -0.04 0.89 0.61 2jv9A16 GLU 82 H -0.17 0.16 0.11 -0.55 8.60 8.15 2jv9A16 GLU 82 HA -0.21 0.24 0.87 -0.75 4.29 4.44 2jv9A16 GLU 82 HB2 -0.09 -0.05 0.13 -0.04 2.09 2.04 2jv9A16 GLU 82 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.86 2jv9A16 GLU 82 HG2 -0.12 0.03 -0.37 -0.04 2.34 1.84 2jv9A16 GLU 82 HG3 -0.07 0.05 -0.05 -0.04 2.34 2.23 2jv9A16 VAL 83 H -0.06 0.30 0.10 -0.55 8.24 8.03 2jv9A16 VAL 83 HA -0.04 0.08 0.32 -0.75 4.13 3.73 2jv9A16 VAL 83 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 2jv9A16 VAL 83 HG13 0.12 0.05 -0.01 -0.04 0.97 1.08 2jv9A16 VAL 83 HG23 0.23 0.01 -0.01 -0.04 0.95 1.14 2jv9A16 ASP 84 H -0.04 0.13 -0.15 -0.55 8.40 7.80 2jv9A16 ASP 84 HA -0.04 0.11 0.38 -0.75 4.63 4.33 2jv9A16 ASP 84 HB2 -0.02 0.05 0.09 -0.04 2.71 2.78 2jv9A16 ASP 84 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 2jv9A16 ASP 85 H -0.08 0.09 -0.26 -0.55 8.40 7.61 2jv9A16 ASP 85 HA -0.05 0.10 0.42 -0.75 4.63 4.34 2jv9A16 ASP 85 HB2 -0.05 0.05 0.07 -0.04 2.71 2.74 2jv9A16 ASP 85 HB3 -0.06 -0.02 0.13 -0.04 2.70 2.70 2jv9A16 MET 86 H -0.19 0.59 -0.11 -0.55 8.47 8.21 2jv9A16 MET 86 HA -0.15 -0.04 0.39 -0.75 4.52 3.96 2jv9A16 MET 86 HB2 -0.83 0.12 0.13 -0.04 2.15 1.53 2jv9A16 MET 86 HB3 -1.03 0.01 -0.02 -0.04 2.03 0.95 2jv9A16 MET 86 HG2 -0.13 -0.09 -0.03 -0.04 2.63 2.34 2jv9A16 MET 86 HG3 -0.20 0.04 -0.29 -0.04 2.56 2.07 2jv9A16 MET 86 HE3 0.39 -0.01 -0.01 -0.04 2.10 2.43 2jv9A16 VAL 87 H -0.26 0.71 -0.07 -0.55 8.24 8.07 2jv9A16 VAL 87 HA -0.07 0.06 0.40 -0.75 4.13 3.77 2jv9A16 VAL 87 HB -0.06 0.02 0.15 -0.04 2.12 2.19 2jv9A16 VAL 87 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2jv9A16 VAL 87 HG23 -0.05 -0.05 -0.03 -0.04 0.95 0.79 2jv9A16 ARG 88 H -0.07 0.70 -0.06 -0.55 8.46 8.48 2jv9A16 ARG 88 HA -0.01 0.04 0.46 -0.75 4.34 4.08 2jv9A16 ARG 88 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.86 2jv9A16 ARG 88 HB3 -0.03 -0.07 0.19 -0.04 1.80 1.84 2jv9A16 ARG 88 HG2 -0.01 0.03 -0.31 -0.04 1.67 1.33 2jv9A16 ARG 88 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.62 2jv9A16 ARG 88 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2jv9A16 ARG 88 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 2jv9A16 LEU 89 H -0.04 0.77 0.04 -0.55 8.37 8.59 2jv9A16 LEU 89 HA 0.00 0.04 0.43 -0.75 4.35 4.07 2jv9A16 LEU 89 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.66 2jv9A16 LEU 89 HB3 0.01 -0.01 -0.12 -0.04 1.64 1.47 2jv9A16 LEU 89 HG -0.02 0.02 0.12 -0.04 1.64 1.71 2jv9A16 LEU 89 HD13 -0.02 -0.05 -0.11 -0.04 0.93 0.71 2jv9A16 LEU 89 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2jv9A16 ALA 90 H -0.01 0.42 -0.11 -0.55 8.40 8.16 2jv9A16 ALA 90 HA 0.07 0.05 0.34 -0.75 4.34 4.05 2jv9A16 ALA 90 HB3 0.05 0.07 -0.01 -0.04 1.41 1.47 2jv9A16 VAL 91 H 0.05 -0.05 -0.53 -0.55 8.24 7.16 2jv9A16 VAL 91 HA 0.09 0.03 0.40 -0.75 4.13 3.90 2jv9A16 VAL 91 HB 0.04 0.01 -0.05 -0.04 2.12 2.07 2jv9A16 VAL 91 HG13 0.04 -0.04 0.06 -0.04 0.97 0.99 2jv9A16 VAL 91 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 2jv9A16 PRO 92 HA 0.05 0.04 0.29 -0.51 4.44 4.31 2jv9A16 PRO 92 HB2 0.06 0.03 -0.04 -0.04 2.28 2.30 2jv9A16 PRO 92 HB3 0.17 -0.01 0.09 -0.04 2.02 2.23 2jv9A16 PRO 92 HG2 0.26 0.11 0.01 -0.04 2.03 2.36 2jv9A16 PRO 92 HG3 0.39 0.06 -0.03 -0.04 2.03 2.40 2jv9A16 PRO 92 HD2 0.18 0.23 -0.11 -0.04 3.68 3.95 2jv9A16 PRO 92 HD3 0.15 0.11 0.02 -0.04 3.65 3.88 2jv9A16 ASP 93 H 0.02 0.11 0.15 -0.55 8.40 8.14 2jv9A16 ASP 93 HA 0.01 0.27 0.95 -0.75 4.63 5.10 2jv9A16 ASP 93 HB2 0.00 0.19 0.02 -0.04 2.71 2.89 2jv9A16 ASP 93 HB3 0.00 -0.16 0.17 -0.04 2.70 2.67 2jv9A16 SER 94 H -0.01 0.31 0.09 -0.55 8.46 8.30 2jv9A16 SER 94 HA -0.09 0.07 0.27 -0.75 4.49 3.98 2jv9A16 SER 94 HB2 -0.06 0.06 0.07 -0.04 3.95 3.97 2jv9A16 SER 94 HB3 -0.13 0.06 0.04 -0.04 3.93 3.87 2jv9A16 LYS 95 H -0.06 0.07 -0.40 -0.55 8.42 7.49 2jv9A16 LYS 95 HA -0.09 0.13 0.47 -0.75 4.32 4.08 2jv9A16 LYS 95 HB2 -0.07 0.03 0.06 -0.04 1.87 1.84 2jv9A16 LYS 95 HB3 -0.03 0.00 0.01 -0.04 1.79 1.74 2jv9A16 LYS 95 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 2jv9A16 LYS 95 HG3 -0.07 0.01 0.05 -0.04 1.46 1.41 2jv9A16 LYS 95 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.64 2jv9A16 LYS 95 HD3 -0.06 0.00 -0.00 -0.04 1.68 1.58 2jv9A16 LYS 95 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.97 2jv9A16 LYS 95 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2jv9A16 CYS 96 H -0.01 0.10 -0.20 -0.55 8.50 7.84 2jv9A16 CYS 96 HA 0.07 0.12 0.42 -0.75 4.58 4.43 2jv9A16 CYS 96 HB2 0.03 -0.03 0.26 -0.04 2.97 3.19 2jv9A16 CYS 96 HB3 0.07 0.03 -0.02 -0.04 2.97 3.01 2jv9A16 VAL 97 H -0.03 0.57 -0.02 -0.55 8.24 8.21 2jv9A16 VAL 97 HA 0.19 0.05 0.36 -0.75 4.13 3.97 2jv9A16 VAL 97 HB -0.35 0.00 0.04 -0.04 2.12 1.78 2jv9A16 VAL 97 HG13 -1.20 0.01 -0.11 -0.04 0.97 -0.36 2jv9A16 VAL 97 HG23 -0.41 0.06 -0.01 -0.04 0.95 0.55 2jv9A16 TYR 98 H -0.03 0.38 -0.35 -0.55 8.29 7.73 2jv9A16 TYR 98 HA -0.15 0.02 0.37 -0.75 4.56 4.05 2jv9A16 TYR 98 HB2 -0.41 0.03 0.15 -0.04 3.06 2.78 2jv9A16 TYR 98 HB3 -0.17 0.03 0.24 -0.04 2.98 3.03 2jv9A16 TYR 98 HD2 -0.19 0.02 -0.13 -0.04 7.15 6.81 2jv9A16 TYR 98 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.63 2jv9A16 THR 99 H 0.19 0.68 -0.14 -0.55 8.28 8.46 2jv9A16 THR 99 HA 0.08 0.01 0.40 -0.75 4.39 4.12 2jv9A16 THR 99 HB 0.12 0.04 0.16 -0.04 4.32 4.59 2jv9A16 THR 99 HG23 0.06 -0.02 0.00 -0.04 1.22 1.22 2jv9A16 TYR 100 H 0.25 0.62 -0.22 -0.55 8.29 8.39 2jv9A16 TYR 100 HA 0.11 -0.03 0.41 -0.75 4.56 4.30 2jv9A16 TYR 100 HB2 0.20 0.01 0.08 -0.04 3.06 3.31 2jv9A16 TYR 100 HB3 0.33 0.10 0.16 -0.04 2.98 3.54 2jv9A16 TYR 100 HD2 0.31 -0.05 -0.20 -0.04 7.15 7.17 2jv9A16 TYR 100 HE2 0.31 0.09 -0.07 -0.04 6.85 7.14 2jv9A16 ILE 101 H 0.28 0.82 -0.01 -0.55 8.25 8.79 2jv9A16 ILE 101 HA 0.38 0.02 0.39 -0.75 4.18 4.21 2jv9A16 ILE 101 HB -0.01 0.06 0.17 -0.04 1.89 2.07 2jv9A16 ILE 101 HG12 0.43 0.03 0.08 -0.04 1.49 1.99 2jv9A16 ILE 101 HG13 0.31 -0.09 -0.10 -0.04 1.21 1.29 2jv9A16 ILE 101 HG23 0.20 -0.01 -0.09 -0.04 0.93 0.99 2jv9A16 ILE 101 HD13 0.64 -0.01 -0.04 -0.04 0.88 1.44 2jv9A16 GLN 102 H -0.21 0.77 -0.22 -0.55 8.47 8.26 2jv9A16 GLN 102 HA -0.30 -0.02 0.36 -0.75 4.36 3.64 2jv9A16 GLN 102 HB2 -0.59 0.10 0.11 -0.04 2.15 1.73 2jv9A16 GLN 102 HB3 -0.14 0.11 0.21 -0.04 2.02 2.16 2jv9A16 GLN 102 HG2 -0.10 -0.00 -0.15 -0.04 2.40 2.10 2jv9A16 GLN 102 HG3 -0.27 -0.04 0.02 -0.04 2.39 2.05 2jv9A16 GLN 102 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 2jv9A16 GLN 102 HE22 0.01 0.00 -0.02 -0.04 7.69 7.63 2jv9A16 GLU 103 H -0.08 0.55 -0.03 -0.55 8.60 8.50 2jv9A16 GLU 103 HA -0.04 0.03 0.44 -0.75 4.29 3.97 2jv9A16 GLU 103 HB2 -0.06 0.02 0.17 -0.04 2.09 2.18 2jv9A16 GLU 103 HB3 -0.15 0.03 0.18 -0.04 1.99 2.01 2jv9A16 GLU 103 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.21 2jv9A16 GLU 103 HG3 -0.06 0.02 -0.10 -0.04 2.34 2.16 2jv9A16 LEU 104 H -0.07 0.58 -0.13 -0.55 8.37 8.20 2jv9A16 LEU 104 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2jv9A16 LEU 104 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 2jv9A16 LEU 104 HB3 0.22 0.08 0.20 -0.04 1.64 2.10 2jv9A16 LEU 104 HG 0.30 0.00 -0.21 -0.04 1.64 1.69 2jv9A16 LEU 104 HD13 0.21 -0.01 0.04 -0.04 0.93 1.13 2jv9A16 LEU 104 HD23 0.57 -0.01 -0.06 -0.04 0.89 1.36 2jv9A16 TYR 105 H 0.10 0.99 -0.05 -0.55 8.29 8.79 2jv9A16 TYR 105 HA -0.09 -0.02 0.37 -0.75 4.56 4.07 2jv9A16 TYR 105 HB2 -0.43 0.00 0.09 -0.04 3.06 2.69 2jv9A16 TYR 105 HB3 -0.25 0.17 0.20 -0.04 2.98 3.06 2jv9A16 TYR 105 HD2 -0.91 0.03 -0.10 -0.04 7.15 6.12 2jv9A16 TYR 105 HE2 -0.54 0.01 -0.05 -0.04 6.85 6.23 2jv9A16 ARG 106 H 0.05 0.56 -0.18 -0.55 8.46 8.34 2jv9A16 ARG 106 HA -0.08 -0.02 0.45 -0.75 4.34 3.93 2jv9A16 ARG 106 HB2 -0.01 0.21 0.23 -0.04 1.90 2.29 2jv9A16 ARG 106 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.75 2jv9A16 ARG 106 HG2 0.05 -0.06 0.05 -0.04 1.67 1.68 2jv9A16 ARG 106 HG3 0.09 0.11 0.10 -0.04 1.67 1.94 2jv9A16 ARG 106 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.09 2jv9A16 ARG 106 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2jv9A16 SER 107 H -0.03 0.53 -0.10 -0.55 8.46 8.32 2jv9A16 SER 107 HA -0.03 0.01 0.43 -0.75 4.49 4.14 2jv9A16 SER 107 HB2 0.02 0.12 0.20 -0.04 3.95 4.25 2jv9A16 SER 107 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 2jv9A16 LEU 108 H -0.10 0.56 -0.20 -0.55 8.37 8.09 2jv9A16 LEU 108 HA -0.12 0.05 0.42 -0.75 4.35 3.95 2jv9A16 LEU 108 HB2 -0.31 0.22 0.16 -0.04 1.64 1.67 2jv9A16 LEU 108 HB3 -0.31 -0.16 0.00 -0.04 1.64 1.14 2jv9A16 LEU 108 HG -0.04 0.26 0.05 -0.04 1.64 1.87 2jv9A16 LEU 108 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 2jv9A16 LEU 108 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 2jv9A16 VAL 109 H -0.28 0.52 -0.15 -0.55 8.24 7.77 2jv9A16 VAL 109 HA -0.19 -0.09 0.45 -0.75 4.13 3.55 2jv9A16 VAL 109 HB -0.18 0.17 0.23 -0.04 2.12 2.31 2jv9A16 VAL 109 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 2jv9A16 VAL 109 HG23 -0.50 0.03 0.04 -0.04 0.95 0.48 2jv9A16 GLN 110 H -0.09 0.52 -0.07 -0.55 8.47 8.28 2jv9A16 GLN 110 HA -0.04 0.02 0.45 -0.75 4.36 4.04 2jv9A16 GLN 110 HB2 -0.03 0.08 0.14 -0.04 2.15 2.30 2jv9A16 GLN 110 HB3 -0.02 -0.04 0.08 -0.04 2.02 1.99 2jv9A16 GLN 110 HG2 -0.05 -0.08 0.11 -0.04 2.40 2.34 2jv9A16 GLN 110 HG3 -0.04 0.09 0.09 -0.04 2.39 2.49 2jv9A16 GLN 110 HE21 -0.02 -0.00 -0.09 -0.04 6.97 6.82 2jv9A16 GLN 110 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2jv9A16 LYS 111 H -0.05 0.57 -0.03 -0.55 8.42 8.36 2jv9A16 LYS 111 HA -0.01 0.03 0.40 -0.75 4.32 3.98 2jv9A16 LYS 111 HB2 -0.04 -0.04 0.16 -0.04 1.87 1.91 2jv9A16 LYS 111 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.83 2jv9A16 LYS 111 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 2jv9A16 LYS 111 HG3 0.01 0.12 0.13 -0.04 1.46 1.68 2jv9A16 LYS 111 HD2 0.10 -0.06 -0.08 -0.04 1.69 1.60 2jv9A16 LYS 111 HD3 0.12 0.00 0.01 -0.04 1.68 1.77 2jv9A16 LYS 111 HE2 0.13 0.02 0.02 -0.04 2.99 3.11 2jv9A16 LYS 111 HE3 0.07 0.01 0.05 -0.04 2.99 3.07 2jv9A16 GLY 112 H -0.07 0.16 -0.93 -0.55 8.43 7.04 2jv9A16 GLY 112 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.73 2jv9A16 GLY 112 HA3 -0.04 0.10 0.47 -0.51 4.01 4.03 2jv9A16 LEU 113 H -0.11 0.47 -0.10 -0.55 8.37 8.08 2jv9A16 LEU 113 HA -0.10 0.16 0.39 -0.75 4.35 4.05 2jv9A16 LEU 113 HB2 -0.21 -0.06 0.17 -0.04 1.64 1.50 2jv9A16 LEU 113 HB3 -0.35 -0.01 -0.05 -0.04 1.64 1.19 2jv9A16 LEU 113 HG -0.08 0.05 -0.12 -0.04 1.64 1.45 2jv9A16 LEU 113 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.78 2jv9A16 LEU 113 HD23 -0.17 0.02 0.02 -0.04 0.89 0.72 2jv9A16 VAL 114 H -0.16 0.21 -0.21 -0.55 8.24 7.53 2jv9A16 VAL 114 HA -0.01 0.14 0.45 -0.75 4.13 3.96 2jv9A16 VAL 114 HB -0.21 -0.02 -0.09 -0.04 2.12 1.76 2jv9A16 VAL 114 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2jv9A16 VAL 114 HG23 0.03 0.01 -0.04 -0.04 0.95 0.92 2jv9A16 LYS 115 H -0.06 0.09 -0.42 -0.55 8.42 7.49 2jv9A16 LYS 115 HA 0.01 0.00 0.52 -0.75 4.32 4.11 2jv9A16 LYS 115 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 2jv9A16 LYS 115 HB3 -0.02 0.14 0.17 -0.04 1.79 2.04 2jv9A16 LYS 115 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 2jv9A16 LYS 115 HG3 0.01 -0.07 0.05 -0.04 1.46 1.40 2jv9A16 LYS 115 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 2jv9A16 LYS 115 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 2jv9A16 LYS 115 HE2 -0.02 0.07 0.08 -0.04 2.99 3.08 2jv9A16 LYS 115 HE3 -0.01 0.03 0.06 -0.04 2.99 3.03 2jv9A16 THR 116 H 0.02 0.52 -0.37 -0.55 8.28 7.89 2jv9A16 THR 116 HA -0.01 0.22 0.68 -0.75 4.39 4.54 2jv9A16 THR 116 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 2jv9A16 THR 116 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 2jv9A16 LYS 117 H 0.02 0.00 -0.06 -0.55 8.42 7.83 2jv9A16 LYS 117 HA 0.01 0.06 0.34 -0.75 4.32 3.99 2jv9A16 LYS 117 HB2 0.03 -0.07 0.14 -0.04 1.87 1.92 2jv9A16 LYS 117 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 2jv9A16 LYS 117 HG2 0.05 -0.03 0.04 -0.04 1.46 1.47 2jv9A16 LYS 117 HG3 0.03 0.03 0.04 -0.04 1.46 1.51 2jv9A16 LYS 117 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 2jv9A16 LYS 117 HD3 0.06 0.02 0.15 -0.04 1.68 1.87 2jv9A16 LYS 117 HE2 0.10 -0.06 0.03 -0.04 2.99 3.02 2jv9A16 LYS 117 HE3 0.06 0.00 0.02 -0.04 2.99 3.02 2jv9A16 LYS 118 H 0.01 -0.00 -0.08 -0.55 8.42 7.79 2jv9A16 LYS 118 HA 0.01 -0.09 0.31 -0.75 4.32 3.80 2jv9A16 LYS 118 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 2jv9A16 LYS 118 HB3 0.00 0.11 -0.01 -0.04 1.79 1.85 2jv9A16 LYS 118 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 2jv9A16 LYS 118 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 2jv9A16 LYS 118 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2jv9A16 LYS 118 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 2jv9A16 LYS 118 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2jv9A16 LYS 118 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2jv9A16 LYS 119 H 0.00 0.00 0.10 -0.55 8.42 7.97 2jv9A16 LYS 119 HA -0.00 0.32 0.59 -0.75 4.32 4.46 2jv9A16 LYS 119 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.88 2jv9A16 LYS 119 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 2jv9A16 LYS 119 HG2 -0.00 0.15 0.01 -0.04 1.46 1.57 2jv9A16 LYS 119 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2jv9A16 LYS 119 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 2jv9A16 LYS 119 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2jv9A16 LYS 119 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2jv9A16 LYS 119 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.95