============================================================================= 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. TYR 3 0.840 -29.638 10.653 -6.884 -99.200 -91.000 HIS 17 0.900 -17.265 22.045 -2.672 -99.200 -91.000 PHE 19 1.000 -8.155 25.592 -8.364 -99.200 -91.000 TYR 22 0.840 -8.146 18.651 -5.161 -99.200 -91.000 TYR 37 0.840 -9.163 -2.008 7.849 -99.200 -91.000 HIS 44 0.900 -1.658 -7.199 6.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv5A14 ARG 1 HA 0.05 -0.05 0.14 -0.75 4.34 3.72 2jv5A14 ARG 1 HB3 0.05 0.03 0.05 -0.04 1.80 1.89 2jv5A14 ARG 1 HG3 0.05 -0.01 -0.22 -0.04 1.67 1.46 2jv5A14 ARG 1 HD3 0.06 0.01 -0.00 -0.04 3.22 3.24 2jv5A14 ARG 1 HB2 0.12 -0.00 0.10 -0.04 1.90 2.07 2jv5A14 ARG 1 HG2 0.04 0.02 -0.02 -0.04 1.67 1.66 2jv5A14 ARG 1 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 2jv5A14 ILE 2 H 0.04 0.24 0.08 -0.55 8.25 8.06 2jv5A14 ILE 2 HA 0.06 0.11 0.37 -0.75 4.18 3.96 2jv5A14 ILE 2 HB 0.04 -0.01 0.05 -0.04 1.89 1.93 2jv5A14 ILE 2 HG13 0.02 0.08 -0.02 -0.04 1.21 1.25 2jv5A14 ILE 2 HG23 0.02 0.05 0.08 -0.04 0.93 1.04 2jv5A14 ILE 2 HD13 0.02 0.03 0.03 -0.04 0.88 0.92 2jv5A14 ILE 2 HG12 0.04 -0.34 -0.11 -0.04 1.49 1.04 2jv5A14 TYR 3 H 0.07 0.08 -0.47 -0.55 8.29 7.43 2jv5A14 TYR 3 HA 0.00 0.02 0.28 -0.75 4.56 4.11 2jv5A14 TYR 3 HB3 0.00 0.07 0.39 -0.04 2.98 3.40 2jv5A14 TYR 3 HD2 0.00 0.03 -0.12 -0.04 7.15 7.02 2jv5A14 TYR 3 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 2jv5A14 TYR 3 HB2 0.00 0.36 -0.40 -0.04 3.06 2.98 2jv5A14 LYS 4 H 0.16 0.95 -0.06 -0.55 8.42 8.92 2jv5A14 LYS 4 HA 0.12 0.08 0.41 -0.75 4.32 4.17 2jv5A14 LYS 4 HB3 0.07 0.06 0.14 -0.04 1.79 2.02 2jv5A14 LYS 4 HG3 0.06 -0.16 -0.07 -0.04 1.46 1.25 2jv5A14 LYS 4 HD3 0.03 0.01 -0.06 -0.04 1.68 1.61 2jv5A14 LYS 4 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2jv5A14 LYS 4 HB2 0.05 0.01 0.11 -0.04 1.87 2.00 2jv5A14 LYS 4 HG2 0.04 0.07 0.06 -0.04 1.46 1.60 2jv5A14 LYS 4 HD2 0.03 -0.04 -0.30 -0.04 1.69 1.34 2jv5A14 LYS 4 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2jv5A14 GLY 5 H 0.05 -0.07 -0.79 -0.55 8.43 7.07 2jv5A14 GLY 5 HA2 0.01 0.23 0.66 -0.51 4.01 4.40 2jv5A14 GLY 5 HA3 0.01 0.04 0.19 -0.51 4.01 3.74 2jv5A14 VAL 6 H -0.02 0.10 -0.27 -0.55 8.24 7.50 2jv5A14 VAL 6 HA -0.04 0.22 0.79 -0.75 4.13 4.36 2jv5A14 VAL 6 HB -0.09 0.01 0.17 -0.04 2.12 2.17 2jv5A14 VAL 6 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.81 2jv5A14 VAL 6 HG23 -0.16 0.06 0.02 -0.04 0.95 0.82 2jv5A14 ILE 7 H -0.01 0.19 -0.63 -0.55 8.25 7.25 2jv5A14 ILE 7 HA -0.04 0.09 0.32 -0.75 4.18 3.80 2jv5A14 ILE 7 HB 0.01 0.04 -0.03 -0.04 1.89 1.86 2jv5A14 ILE 7 HG13 0.05 -0.06 0.03 -0.04 1.21 1.19 2jv5A14 ILE 7 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 2jv5A14 ILE 7 HD13 0.03 -0.02 0.10 -0.04 0.88 0.96 2jv5A14 ILE 7 HG12 0.07 -0.04 0.04 -0.04 1.49 1.52 2jv5A14 GLN 8 H -0.03 0.13 -0.75 -0.55 8.47 7.27 2jv5A14 GLN 8 HA -0.02 0.01 0.34 -0.75 4.36 3.94 2jv5A14 GLN 8 HB3 -0.01 0.05 0.04 -0.04 2.02 2.05 2jv5A14 GLN 8 HG3 -0.03 0.13 -0.30 -0.04 2.39 2.15 2jv5A14 GLN 8 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.91 2jv5A14 GLN 8 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 2jv5A14 GLN 8 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2jv5A14 GLN 8 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.32 2jv5A14 ALA 9 H -0.07 1.22 -0.32 -0.55 8.40 8.68 2jv5A14 ALA 9 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 2jv5A14 ALA 9 HB3 -0.14 -0.00 0.05 -0.04 1.41 1.27 2jv5A14 ILE 10 H -0.03 0.55 -0.44 -0.55 8.25 7.78 2jv5A14 ILE 10 HA -0.01 0.16 0.81 -0.75 4.18 4.39 2jv5A14 ILE 10 HB -0.00 -0.04 0.07 -0.04 1.89 1.88 2jv5A14 ILE 10 HG13 -0.00 -0.07 -0.06 -0.04 1.21 1.04 2jv5A14 ILE 10 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 2jv5A14 ILE 10 HD13 0.01 -0.05 0.07 -0.04 0.88 0.87 2jv5A14 ILE 10 HG12 -0.01 0.00 0.11 -0.04 1.49 1.55 2jv5A14 GLN 11 H -0.02 0.21 0.01 -0.55 8.47 8.13 2jv5A14 GLN 11 HA -0.03 -0.03 0.36 -0.75 4.36 3.91 2jv5A14 GLN 11 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 2jv5A14 GLN 11 HG3 -0.02 -0.07 0.13 -0.04 2.39 2.38 2jv5A14 GLN 11 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 2jv5A14 GLN 11 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2jv5A14 GLN 11 HB2 -0.01 -0.08 0.30 -0.04 2.15 2.31 2jv5A14 GLN 11 HG2 -0.01 0.03 0.02 -0.04 2.40 2.39 2jv5A14 LYS 12 H -0.00 0.21 -1.06 -0.55 8.42 7.01 2jv5A14 LYS 12 HA -0.02 -0.01 0.26 -0.75 4.32 3.80 2jv5A14 LYS 12 HB3 0.27 -0.04 0.06 -0.04 1.79 2.03 2jv5A14 LYS 12 HG3 0.05 -0.01 0.11 -0.04 1.46 1.57 2jv5A14 LYS 12 HD3 0.01 0.08 -0.28 -0.04 1.68 1.45 2jv5A14 LYS 12 HE3 0.05 -0.04 0.04 -0.04 2.99 2.99 2jv5A14 LYS 12 HB2 0.05 0.02 -0.03 -0.04 1.87 1.87 2jv5A14 LYS 12 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.35 2jv5A14 LYS 12 HD2 0.09 -0.14 -0.09 -0.04 1.69 1.50 2jv5A14 LYS 12 HE2 0.00 -0.01 0.10 -0.04 2.99 3.04 2jv5A14 SER 13 H -0.06 0.68 -0.30 -0.55 8.46 8.23 2jv5A14 SER 13 HA -0.10 0.04 0.46 -0.75 4.49 4.13 2jv5A14 SER 13 HB3 -0.03 0.05 0.12 -0.04 3.93 4.02 2jv5A14 SER 13 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 2jv5A14 ASP 14 H -0.07 0.19 0.03 -0.55 8.40 8.00 2jv5A14 ASP 14 HA -0.05 0.01 0.34 -0.75 4.63 4.18 2jv5A14 ASP 14 HB3 -0.05 0.11 0.12 -0.04 2.70 2.84 2jv5A14 ASP 14 HB2 -0.03 -0.08 0.15 -0.04 2.71 2.70 2jv5A14 GLU 15 H -0.21 0.32 -0.62 -0.55 8.60 7.55 2jv5A14 GLU 15 HA -0.08 0.05 0.43 -0.75 4.29 3.94 2jv5A14 GLU 15 HB3 -0.15 -0.09 0.00 -0.04 1.99 1.71 2jv5A14 GLU 15 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.15 2jv5A14 GLU 15 HB2 -0.86 0.21 0.08 -0.04 2.09 1.48 2jv5A14 GLU 15 HG2 -0.04 -0.02 -0.14 -0.04 2.34 2.09 2jv5A14 GLY 16 H -0.21 0.55 -0.32 -0.55 8.43 7.91 2jv5A14 GLY 16 HA2 -0.08 0.02 0.32 -0.51 4.01 3.77 2jv5A14 GLY 16 HA3 -0.05 -0.01 0.32 -0.51 4.01 3.76 2jv5A14 HIS 17 H -0.37 0.20 -0.15 -0.55 8.41 7.54 2jv5A14 HIS 17 HA 0.02 0.01 0.29 -0.75 4.63 4.19 2jv5A14 HIS 17 HB3 0.00 -0.12 -0.09 -0.04 3.20 2.95 2jv5A14 HIS 17 HD2 0.01 0.03 -0.10 -0.04 6.97 6.87 2jv5A14 HIS 17 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 2jv5A14 HIS 17 HB2 -0.02 0.03 0.08 -0.04 3.26 3.31 2jv5A14 PRO 18 HA 0.11 0.19 0.58 -0.51 4.44 4.81 2jv5A14 PRO 18 HB3 0.11 0.13 0.18 -0.04 2.02 2.41 2jv5A14 PRO 18 HG3 0.09 0.17 0.18 -0.04 2.03 2.43 2jv5A14 PRO 18 HD3 0.11 0.48 0.24 -0.04 3.65 4.45 2jv5A14 PRO 18 HB2 0.19 -0.10 0.21 -0.04 2.28 2.54 2jv5A14 PRO 18 HG2 0.12 -0.28 0.24 -0.04 2.03 2.06 2jv5A14 PRO 18 HD2 0.14 -0.19 0.21 -0.04 3.68 3.80 2jv5A14 PHE 19 H 0.21 -0.12 0.23 -0.55 8.34 8.11 2jv5A14 PHE 19 HA 0.01 0.24 0.67 -0.75 4.62 4.79 2jv5A14 PHE 19 HB3 0.02 0.02 -0.05 -0.04 3.06 3.01 2jv5A14 PHE 19 HD2 -0.04 -0.07 -0.17 -0.04 7.28 6.95 2jv5A14 PHE 19 HE2 -0.06 -0.00 0.01 -0.04 7.38 7.28 2jv5A14 PHE 19 HZ -0.05 -0.01 0.01 -0.04 7.32 7.24 2jv5A14 PHE 19 HB2 0.01 -0.05 -0.01 -0.04 3.15 3.07 2jv5A14 ARG 20 H 0.19 0.13 0.23 -0.55 8.46 8.46 2jv5A14 ARG 20 HA 0.16 0.15 0.47 -0.75 4.34 4.37 2jv5A14 ARG 20 HB3 0.07 0.07 0.01 -0.04 1.80 1.91 2jv5A14 ARG 20 HG3 0.05 0.07 0.06 -0.04 1.67 1.81 2jv5A14 ARG 20 HD3 0.09 0.02 0.03 -0.04 3.22 3.32 2jv5A14 ARG 20 HB2 0.09 -0.01 0.19 -0.04 1.90 2.14 2jv5A14 ARG 20 HG2 0.09 -0.00 0.08 -0.04 1.67 1.79 2jv5A14 ARG 20 HD2 0.08 -0.05 0.13 -0.04 3.22 3.34 2jv5A14 ALA 21 H 0.11 0.01 -0.14 -0.55 8.40 7.83 2jv5A14 ALA 21 HA 0.02 0.11 0.38 -0.75 4.34 4.10 2jv5A14 ALA 21 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 2jv5A14 TYR 22 H 0.15 0.12 -0.42 -0.55 8.29 7.59 2jv5A14 TYR 22 HA -0.12 0.06 0.34 -0.75 4.56 4.08 2jv5A14 TYR 22 HB3 -0.08 0.14 0.06 -0.04 2.98 3.06 2jv5A14 TYR 22 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 2jv5A14 TYR 22 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 2jv5A14 TYR 22 HB2 -0.11 0.02 0.01 -0.04 3.06 2.94 2jv5A14 LEU 23 H 0.19 0.25 -0.35 -0.55 8.37 7.91 2jv5A14 LEU 23 HA -0.28 0.05 0.39 -0.75 4.35 3.76 2jv5A14 LEU 23 HB3 0.11 0.12 0.26 -0.04 1.64 2.09 2jv5A14 LEU 23 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 2jv5A14 LEU 23 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 2jv5A14 LEU 23 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 2jv5A14 LEU 23 HB2 0.14 -0.01 0.12 -0.04 1.64 1.85 2jv5A14 GLU 24 H -0.05 0.43 -0.17 -0.55 8.60 8.27 2jv5A14 GLU 24 HA -0.06 0.02 0.38 -0.75 4.29 3.88 2jv5A14 GLU 24 HB3 -0.07 0.05 0.01 -0.04 1.99 1.94 2jv5A14 GLU 24 HG3 -0.04 -0.05 0.13 -0.04 2.34 2.35 2jv5A14 GLU 24 HB2 -0.03 0.07 0.18 -0.04 2.09 2.26 2jv5A14 GLU 24 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 2jv5A14 SER 25 H -0.21 0.42 -0.68 -0.55 8.46 7.44 2jv5A14 SER 25 HA -0.13 -0.04 0.36 -0.75 4.49 3.92 2jv5A14 SER 25 HB3 -0.38 0.14 0.07 -0.04 3.93 3.72 2jv5A14 SER 25 HB2 -0.22 -0.01 0.18 -0.04 3.95 3.85 2jv5A14 GLU 26 H -0.19 0.80 -0.46 -0.55 8.60 8.21 2jv5A14 GLU 26 HA -0.12 0.01 0.41 -0.75 4.29 3.83 2jv5A14 GLU 26 HB3 -0.13 0.03 0.17 -0.04 1.99 2.02 2jv5A14 GLU 26 HG3 -0.09 -0.09 0.17 -0.04 2.34 2.28 2jv5A14 GLU 26 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.01 2jv5A14 GLU 26 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.24 2jv5A14 VAL 27 H -0.08 0.59 -0.05 -0.55 8.24 8.16 2jv5A14 VAL 27 HA -0.05 0.09 0.56 -0.75 4.13 3.98 2jv5A14 VAL 27 HB -0.04 -0.02 0.08 -0.04 2.12 2.10 2jv5A14 VAL 27 HG13 -0.04 0.01 0.06 -0.04 0.97 0.96 2jv5A14 VAL 27 HG23 -0.05 -0.05 0.10 -0.04 0.95 0.92 2jv5A14 ALA 28 H -0.07 0.25 -0.22 -0.55 8.40 7.81 2jv5A14 ALA 28 HA -0.04 0.04 0.42 -0.75 4.34 4.00 2jv5A14 ALA 28 HB3 -0.06 0.05 0.12 -0.04 1.41 1.47 2jv5A14 ILE 29 H -0.07 0.50 -0.22 -0.55 8.25 7.92 2jv5A14 ILE 29 HA -0.04 0.04 0.58 -0.75 4.18 4.02 2jv5A14 ILE 29 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 2jv5A14 ILE 29 HG13 -0.05 0.08 -0.02 -0.04 1.21 1.18 2jv5A14 ILE 29 HG23 -0.06 0.03 0.01 -0.04 0.93 0.87 2jv5A14 ILE 29 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.77 2jv5A14 ILE 29 HG12 -0.08 0.04 0.25 -0.04 1.49 1.66 2jv5A14 SER 30 H -0.05 0.40 -0.17 -0.55 8.46 8.10 2jv5A14 SER 30 HA -0.03 0.01 0.39 -0.75 4.49 4.11 2jv5A14 SER 30 HB3 -0.04 0.12 0.24 -0.04 3.93 4.21 2jv5A14 SER 30 HB2 -0.04 0.11 0.20 -0.04 3.95 4.19 2jv5A14 GLU 31 H -0.04 0.51 -0.25 -0.55 8.60 8.28 2jv5A14 GLU 31 HA -0.05 0.06 0.44 -0.75 4.29 3.99 2jv5A14 GLU 31 HB3 -0.04 0.02 0.09 -0.04 1.99 2.03 2jv5A14 GLU 31 HG3 -0.03 0.00 0.08 -0.04 2.34 2.35 2jv5A14 GLU 31 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.00 2jv5A14 GLU 31 HG2 -0.04 0.12 0.19 -0.04 2.34 2.57 2jv5A14 GLU 32 H -0.03 0.31 -0.26 -0.55 8.60 8.08 2jv5A14 GLU 32 HA -0.01 0.04 0.49 -0.75 4.29 4.06 2jv5A14 GLU 32 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2jv5A14 GLU 32 HG3 -0.02 0.13 0.10 -0.04 2.34 2.50 2jv5A14 GLU 32 HB2 -0.02 0.08 0.24 -0.04 2.09 2.34 2jv5A14 GLU 32 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2jv5A14 LEU 33 H -0.02 0.93 -0.06 -0.55 8.37 8.67 2jv5A14 LEU 33 HA 0.00 -0.02 0.42 -0.75 4.35 4.00 2jv5A14 LEU 33 HB3 -0.02 0.03 0.02 -0.04 1.64 1.64 2jv5A14 LEU 33 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 2jv5A14 LEU 33 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 2jv5A14 LEU 33 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2jv5A14 LEU 33 HB2 -0.02 0.24 0.11 -0.04 1.64 1.93 2jv5A14 VAL 34 H -0.03 0.42 -0.39 -0.55 8.24 7.68 2jv5A14 VAL 34 HA -0.06 0.01 0.50 -0.75 4.13 3.82 2jv5A14 VAL 34 HB -0.10 0.18 0.14 -0.04 2.12 2.29 2jv5A14 VAL 34 HG13 -0.26 -0.02 -0.02 -0.04 0.97 0.62 2jv5A14 VAL 34 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2jv5A14 GLN 35 H -0.01 0.38 -0.22 -0.55 8.47 8.08 2jv5A14 GLN 35 HA 0.13 0.05 0.43 -0.75 4.36 4.22 2jv5A14 GLN 35 HB3 0.07 -0.05 0.02 -0.04 2.02 2.01 2jv5A14 GLN 35 HG3 -0.01 0.04 0.04 -0.04 2.39 2.43 2jv5A14 GLN 35 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2jv5A14 GLN 35 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2jv5A14 GLN 35 HB2 0.02 0.10 0.24 -0.04 2.15 2.47 2jv5A14 GLN 35 HG2 0.08 -0.04 0.07 -0.04 2.40 2.46 2jv5A14 LYS 36 H 0.07 0.39 -0.48 -0.55 8.42 7.85 2jv5A14 LYS 36 HA 0.05 0.04 0.44 -0.75 4.32 4.10 2jv5A14 LYS 36 HB3 0.03 0.16 0.17 -0.04 1.79 2.11 2jv5A14 LYS 36 HG3 0.02 -0.25 -0.34 -0.04 1.46 0.85 2jv5A14 LYS 36 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 2jv5A14 LYS 36 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2jv5A14 LYS 36 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 2jv5A14 LYS 36 HG2 0.05 0.32 0.01 -0.04 1.46 1.80 2jv5A14 LYS 36 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2jv5A14 LYS 36 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 2jv5A14 TYR 37 H 0.28 0.47 -0.47 -0.55 8.29 8.02 2jv5A14 TYR 37 HA -0.07 -0.21 0.06 -0.75 4.56 3.58 2jv5A14 TYR 37 HB3 -0.04 0.26 0.17 -0.04 2.98 3.32 2jv5A14 TYR 37 HD2 -0.03 -0.11 -0.11 -0.04 7.15 6.86 2jv5A14 TYR 37 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2jv5A14 TYR 37 HB2 -0.07 -0.12 0.07 -0.04 3.06 2.90 2jv5A14 SER 38 H -0.01 0.47 -0.90 -0.55 8.46 7.47 2jv5A14 SER 38 HA -0.79 0.05 0.33 -0.75 4.49 3.32 2jv5A14 SER 38 HB3 -0.14 -0.05 -0.00 -0.04 3.93 3.69 2jv5A14 SER 38 HB2 -0.07 0.16 0.16 -0.04 3.95 4.16 2jv5A14 ASN 39 H -0.09 0.83 -0.01 -0.55 8.53 8.72 2jv5A14 ASN 39 HA -0.08 0.09 0.43 -0.75 4.76 4.46 2jv5A14 ASN 39 HB3 -0.05 -0.16 0.04 -0.04 2.79 2.57 2jv5A14 ASN 39 HD21 -0.03 0.04 0.08 -0.04 7.03 7.07 2jv5A14 ASN 39 HD22 -0.02 0.02 0.06 -0.04 7.74 7.75 2jv5A14 ASN 39 HB2 -0.04 0.15 0.20 -0.04 2.88 3.15 2jv5A14 SER 40 H -0.16 0.50 -0.39 -0.55 8.46 7.86 2jv5A14 SER 40 HA -0.12 -0.30 0.49 -0.75 4.49 3.81 2jv5A14 SER 40 HB3 -0.21 0.05 0.26 -0.04 3.93 3.99 2jv5A14 SER 40 HB2 -0.46 -0.31 0.24 -0.04 3.95 3.38 2jv5A14 ALA 41 H -0.15 0.53 -0.77 -0.55 8.40 7.45 2jv5A14 ALA 41 HA -0.06 0.03 0.33 -0.75 4.34 3.88 2jv5A14 ALA 41 HB3 -0.10 0.01 0.12 -0.04 1.41 1.40 2jv5A14 LEU 42 H -0.05 0.42 -0.12 -0.55 8.37 8.07 2jv5A14 LEU 42 HA -0.02 0.04 0.36 -0.75 4.35 3.98 2jv5A14 LEU 42 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 2jv5A14 LEU 42 HG -0.02 -0.02 0.07 -0.04 1.64 1.63 2jv5A14 LEU 42 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.89 2jv5A14 LEU 42 HD23 -0.03 -0.04 0.16 -0.04 0.89 0.94 2jv5A14 LEU 42 HB2 -0.02 -0.14 0.20 -0.04 1.64 1.64 2jv5A14 GLY 43 H 0.01 -0.06 0.02 -0.55 8.43 7.85 2jv5A14 GLY 43 HA2 0.03 0.26 0.85 -0.51 4.01 4.64 2jv5A14 GLY 43 HA3 0.03 -0.03 0.29 -0.51 4.01 3.78 2jv5A14 HIS 44 H 0.02 0.00 -0.05 -0.55 8.41 7.84 2jv5A14 HIS 44 HA -0.01 -0.08 0.53 -0.75 4.63 4.31 2jv5A14 HIS 44 HB3 -0.00 0.13 0.49 -0.04 3.20 3.78 2jv5A14 HIS 44 HD2 0.01 -0.01 -0.15 -0.04 6.97 6.77 2jv5A14 HIS 44 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 2jv5A14 HIS 44 HB2 -0.01 0.07 -0.33 -0.04 3.26 2.96 2jv5A14 VAL 45 H -0.14 -0.14 0.19 -0.55 8.24 7.60 2jv5A14 VAL 45 HA 0.03 0.27 0.68 -0.75 4.13 4.36 2jv5A14 VAL 45 HB -0.01 0.03 -0.04 -0.04 2.12 2.06 2jv5A14 VAL 45 HG13 0.02 0.11 0.01 -0.04 0.97 1.07 2jv5A14 VAL 45 HG23 -0.02 -0.06 -0.19 -0.04 0.95 0.65 2jv5A14 ASN 46 H -0.06 0.18 0.10 -0.55 8.53 8.21 2jv5A14 ASN 46 HA -0.02 0.14 0.37 -0.75 4.76 4.50 2jv5A14 ASN 46 HB3 -0.00 0.05 -0.38 -0.04 2.79 2.42 2jv5A14 ASN 46 HD21 -0.02 0.57 0.11 -0.04 7.03 7.66 2jv5A14 ASN 46 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 2jv5A14 ASN 46 HB2 -0.06 -0.14 0.08 -0.04 2.88 2.72 2jv5A14 CYS 47 H -0.20 -0.06 -0.22 -0.55 8.50 7.47 2jv5A14 CYS 47 HA 0.00 0.10 0.40 -0.75 4.58 4.32 2jv5A14 CYS 47 HB3 -0.87 0.02 -0.03 -0.04 2.97 2.05 2jv5A14 CYS 47 HB2 -0.45 0.04 0.11 -0.04 2.97 2.62 2jv5A14 THR 48 H -0.04 0.38 -0.46 -0.55 8.28 7.62 2jv5A14 THR 48 HA 0.05 0.10 0.51 -0.75 4.39 4.30 2jv5A14 THR 48 HB 0.04 0.13 0.14 -0.04 4.32 4.59 2jv5A14 THR 48 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 2jv5A14 ILE 49 H -0.00 0.20 -0.13 -0.55 8.25 7.77 2jv5A14 ILE 49 HA 0.01 0.08 0.48 -0.75 4.18 4.00 2jv5A14 ILE 49 HB 0.00 0.07 0.23 -0.04 1.89 2.14 2jv5A14 ILE 49 HG13 0.00 0.02 0.02 -0.04 1.21 1.21 2jv5A14 ILE 49 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 2jv5A14 ILE 49 HD13 0.01 0.07 -0.12 -0.04 0.88 0.79 2jv5A14 ILE 49 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 2jv5A14 LYS 50 H 0.01 0.56 -0.10 -0.55 8.42 8.34 2jv5A14 LYS 50 HA -0.00 0.01 0.28 -0.75 4.32 3.85 2jv5A14 LYS 50 HB3 0.03 0.02 0.13 -0.04 1.79 1.92 2jv5A14 LYS 50 HG3 0.02 0.05 -0.02 -0.04 1.46 1.46 2jv5A14 LYS 50 HD3 -0.02 -0.10 -0.24 -0.04 1.68 1.28 2jv5A14 LYS 50 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 2jv5A14 LYS 50 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.82 2jv5A14 LYS 50 HG2 0.03 -0.08 0.17 -0.04 1.46 1.54 2jv5A14 LYS 50 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2jv5A14 LYS 50 HE2 -0.10 -0.03 0.02 -0.04 2.99 2.84 2jv5A14 GLU 51 H 0.01 0.27 -0.76 -0.55 8.60 7.57 2jv5A14 GLU 51 HA 0.01 -0.04 0.29 -0.75 4.29 3.80 2jv5A14 GLU 51 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 2jv5A14 GLU 51 HG3 0.03 0.04 0.19 -0.04 2.34 2.56 2jv5A14 GLU 51 HB2 0.02 0.25 0.10 -0.04 2.09 2.41 2jv5A14 GLU 51 HG2 0.03 -0.05 0.05 -0.04 2.34 2.32 2jv5A14 LEU 52 H 0.00 0.60 -0.31 -0.55 8.37 8.12 2jv5A14 LEU 52 HA 0.00 0.03 0.40 -0.75 4.35 4.03 2jv5A14 LEU 52 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 2jv5A14 LEU 52 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 2jv5A14 LEU 52 HD13 0.01 0.04 0.10 -0.04 0.93 1.04 2jv5A14 LEU 52 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2jv5A14 LEU 52 HB2 0.00 0.24 0.21 -0.04 1.64 2.05 2jv5A14 ARG 53 H -0.01 0.16 -0.09 -0.55 8.46 7.97 2jv5A14 ARG 53 HA -0.01 0.05 0.48 -0.75 4.34 4.10 2jv5A14 ARG 53 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 2jv5A14 ARG 53 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 2jv5A14 ARG 53 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2jv5A14 ARG 53 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 2jv5A14 ARG 53 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 2jv5A14 ARG 53 HD2 -0.01 -0.01 -0.22 -0.04 3.22 2.94 2jv5A14 ARG 54 H -0.01 0.85 -0.14 -0.55 8.46 8.61 2jv5A14 ARG 54 HA -0.02 0.20 0.78 -0.75 4.34 4.55 2jv5A14 ARG 54 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.65 2jv5A14 ARG 54 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2jv5A14 ARG 54 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2jv5A14 ARG 54 HB2 -0.03 -0.05 -0.13 -0.04 1.90 1.64 2jv5A14 ARG 54 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.63 2jv5A14 ARG 54 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07