============================================================================= 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 5.496 23.696 17.020 -99.200 -91.000 HIS 17 0.900 -10.161 30.552 0.958 -99.200 -91.000 PHE 19 1.000 -6.343 22.811 -8.939 -99.200 -91.000 TYR 22 0.840 -9.093 18.228 -5.505 -99.200 -91.000 TYR 37 0.840 -8.943 -2.199 8.211 -99.200 -91.000 HIS 44 0.900 1.134 -8.521 2.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv5A11 ARG 1 HA -0.00 -0.04 0.15 -0.75 4.34 3.69 2jv5A11 ARG 1 HB3 0.00 0.03 0.06 -0.04 1.80 1.85 2jv5A11 ARG 1 HG3 0.06 0.00 -0.06 -0.04 1.67 1.63 2jv5A11 ARG 1 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2jv5A11 ARG 1 HB2 0.05 -0.03 0.13 -0.04 1.90 2.02 2jv5A11 ARG 1 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 2jv5A11 ARG 1 HD2 0.08 -0.01 0.02 -0.04 3.22 3.26 2jv5A11 ILE 2 H 0.03 0.22 0.06 -0.55 8.25 8.01 2jv5A11 ILE 2 HA 0.06 0.12 0.35 -0.75 4.18 3.95 2jv5A11 ILE 2 HB 0.04 -0.17 0.03 -0.04 1.89 1.75 2jv5A11 ILE 2 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.08 2jv5A11 ILE 2 HG23 0.02 0.04 0.06 -0.04 0.93 1.02 2jv5A11 ILE 2 HD13 0.01 0.05 0.03 -0.04 0.88 0.94 2jv5A11 ILE 2 HG12 0.02 -0.14 -0.08 -0.04 1.49 1.25 2jv5A11 TYR 3 H 0.05 0.05 -0.76 -0.55 8.29 7.07 2jv5A11 TYR 3 HA -0.00 0.01 0.29 -0.75 4.56 4.11 2jv5A11 TYR 3 HB3 -0.00 0.03 0.37 -0.04 2.98 3.33 2jv5A11 TYR 3 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.07 2jv5A11 TYR 3 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.80 2jv5A11 TYR 3 HB2 -0.00 0.27 -0.47 -0.04 3.06 2.81 2jv5A11 LYS 4 H 0.15 0.84 -0.19 -0.55 8.42 8.66 2jv5A11 LYS 4 HA 0.11 0.11 0.55 -0.75 4.32 4.34 2jv5A11 LYS 4 HB3 0.06 0.06 0.13 -0.04 1.79 1.99 2jv5A11 LYS 4 HG3 0.03 -0.00 -0.07 -0.04 1.46 1.37 2jv5A11 LYS 4 HD3 0.05 0.23 0.18 -0.04 1.68 2.10 2jv5A11 LYS 4 HE3 0.02 -0.06 0.01 -0.04 2.99 2.93 2jv5A11 LYS 4 HB2 0.04 0.00 0.10 -0.04 1.87 1.98 2jv5A11 LYS 4 HG2 0.04 -0.10 -0.14 -0.04 1.46 1.23 2jv5A11 LYS 4 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 2jv5A11 LYS 4 HE2 0.04 0.03 0.13 -0.04 2.99 3.14 2jv5A11 GLY 5 H 0.05 0.02 -0.50 -0.55 8.43 7.46 2jv5A11 GLY 5 HA2 0.02 0.22 0.60 -0.51 4.01 4.34 2jv5A11 GLY 5 HA3 0.02 0.04 0.23 -0.51 4.01 3.79 2jv5A11 VAL 6 H 0.02 0.28 -0.77 -0.55 8.24 7.22 2jv5A11 VAL 6 HA -0.03 0.12 0.40 -0.75 4.13 3.87 2jv5A11 VAL 6 HB -0.07 -0.05 0.01 -0.04 2.12 1.98 2jv5A11 VAL 6 HG13 -0.12 -0.06 0.01 -0.04 0.97 0.76 2jv5A11 VAL 6 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.88 2jv5A11 ILE 7 H -0.00 0.21 -0.14 -0.55 8.25 7.77 2jv5A11 ILE 7 HA -0.00 0.06 0.34 -0.75 4.18 3.83 2jv5A11 ILE 7 HB -0.01 0.23 0.22 -0.04 1.89 2.30 2jv5A11 ILE 7 HG13 -0.00 0.14 -1.11 -0.04 1.21 0.20 2jv5A11 ILE 7 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2jv5A11 ILE 7 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 2jv5A11 ILE 7 HG12 0.00 -0.01 -0.20 -0.04 1.49 1.24 2jv5A11 GLN 8 H -0.02 0.88 -0.46 -0.55 8.47 8.32 2jv5A11 GLN 8 HA -0.02 0.10 0.35 -0.75 4.36 4.03 2jv5A11 GLN 8 HB3 -0.02 0.12 0.12 -0.04 2.02 2.19 2jv5A11 GLN 8 HG3 -0.05 -0.01 -0.16 -0.04 2.39 2.13 2jv5A11 GLN 8 HE21 -0.03 0.55 0.25 -0.04 6.97 7.70 2jv5A11 GLN 8 HE22 -0.03 -0.01 0.09 -0.04 7.69 7.70 2jv5A11 GLN 8 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.12 2jv5A11 GLN 8 HG2 -0.04 -0.22 -0.13 -0.04 2.40 1.97 2jv5A11 ALA 9 H -0.03 0.01 -0.76 -0.55 8.40 7.08 2jv5A11 ALA 9 HA -0.03 0.07 0.26 -0.75 4.34 3.88 2jv5A11 ALA 9 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 2jv5A11 ILE 10 H -0.01 0.54 -0.64 -0.55 8.25 7.59 2jv5A11 ILE 10 HA -0.00 0.01 0.33 -0.75 4.18 3.76 2jv5A11 ILE 10 HB -0.01 0.06 0.03 -0.04 1.89 1.93 2jv5A11 ILE 10 HG13 -0.00 -0.05 0.08 -0.04 1.21 1.20 2jv5A11 ILE 10 HG23 -0.00 -0.02 0.00 -0.04 0.93 0.87 2jv5A11 ILE 10 HD13 -0.00 -0.05 0.01 -0.04 0.88 0.80 2jv5A11 ILE 10 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.45 2jv5A11 GLN 11 H -0.01 1.10 -0.33 -0.55 8.47 8.68 2jv5A11 GLN 11 HA -0.01 -0.03 0.34 -0.75 4.36 3.91 2jv5A11 GLN 11 HB3 -0.02 0.17 0.10 -0.04 2.02 2.23 2jv5A11 GLN 11 HG3 -0.02 -0.04 -0.38 -0.04 2.39 1.90 2jv5A11 GLN 11 HE21 -0.03 0.00 -0.09 -0.04 6.97 6.82 2jv5A11 GLN 11 HE22 -0.04 -0.00 -0.06 -0.04 7.69 7.55 2jv5A11 GLN 11 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 2jv5A11 GLN 11 HG2 -0.02 0.04 -0.09 -0.04 2.40 2.29 2jv5A11 LYS 12 H -0.01 0.84 -0.38 -0.55 8.42 8.31 2jv5A11 LYS 12 HA -0.01 0.01 0.32 -0.75 4.32 3.88 2jv5A11 LYS 12 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 2jv5A11 LYS 12 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.29 2jv5A11 LYS 12 HD3 0.00 -0.13 -0.38 -0.04 1.68 1.13 2jv5A11 LYS 12 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2jv5A11 LYS 12 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 2jv5A11 LYS 12 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 2jv5A11 LYS 12 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2jv5A11 LYS 12 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2jv5A11 SER 13 H -0.00 0.79 -0.29 -0.55 8.46 8.41 2jv5A11 SER 13 HA -0.00 0.04 0.37 -0.75 4.49 4.15 2jv5A11 SER 13 HB3 0.02 -0.11 -0.03 -0.04 3.93 3.77 2jv5A11 SER 13 HB2 0.01 0.21 0.13 -0.04 3.95 4.25 2jv5A11 ASP 14 H 0.00 0.66 -0.11 -0.55 8.40 8.41 2jv5A11 ASP 14 HA 0.03 -0.07 0.31 -0.75 4.63 4.14 2jv5A11 ASP 14 HB3 0.00 -0.01 0.18 -0.04 2.70 2.84 2jv5A11 ASP 14 HB2 0.01 -0.07 0.09 -0.04 2.71 2.70 2jv5A11 GLU 15 H -0.02 0.48 -0.74 -0.55 8.60 7.77 2jv5A11 GLU 15 HA -0.05 0.02 0.34 -0.75 4.29 3.84 2jv5A11 GLU 15 HB3 -0.09 -0.06 0.13 -0.04 1.99 1.93 2jv5A11 GLU 15 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 2jv5A11 GLU 15 HB2 -0.05 0.24 0.11 -0.04 2.09 2.35 2jv5A11 GLU 15 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.19 2jv5A11 GLY 16 H -0.02 0.73 -0.52 -0.55 8.43 8.08 2jv5A11 GLY 16 HA2 -0.05 0.01 0.35 -0.51 4.01 3.80 2jv5A11 GLY 16 HA3 0.02 -0.22 0.38 -0.51 4.01 3.69 2jv5A11 HIS 17 H 0.10 -0.24 -0.05 -0.55 8.41 7.68 2jv5A11 HIS 17 HA 0.02 0.09 0.30 -0.75 4.63 4.29 2jv5A11 HIS 17 HB3 0.00 -0.08 0.01 -0.04 3.20 3.09 2jv5A11 HIS 17 HD2 0.01 -0.10 0.01 -0.04 6.97 6.85 2jv5A11 HIS 17 HE1 0.01 -0.07 0.06 -0.04 7.75 7.70 2jv5A11 HIS 17 HB2 0.01 -0.00 -0.28 -0.04 3.26 2.95 2jv5A11 PRO 18 HA -0.03 0.24 0.57 -0.51 4.44 4.71 2jv5A11 PRO 18 HB3 -0.03 0.13 0.12 -0.04 2.02 2.21 2jv5A11 PRO 18 HG3 0.06 0.16 0.08 -0.04 2.03 2.29 2jv5A11 PRO 18 HD3 0.14 0.32 -0.06 -0.04 3.65 4.00 2jv5A11 PRO 18 HB2 -0.05 -0.05 0.23 -0.04 2.28 2.37 2jv5A11 PRO 18 HG2 0.10 -0.04 0.17 -0.04 2.03 2.21 2jv5A11 PRO 18 HD2 0.10 -0.13 0.14 -0.04 3.68 3.75 2jv5A11 PHE 19 H 0.15 0.19 0.17 -0.55 8.34 8.30 2jv5A11 PHE 19 HA 0.02 0.18 0.53 -0.75 4.62 4.59 2jv5A11 PHE 19 HB3 0.05 0.05 -0.03 -0.04 3.06 3.09 2jv5A11 PHE 19 HD2 -0.15 -0.01 0.06 -0.04 7.28 7.13 2jv5A11 PHE 19 HE2 -0.17 0.03 0.01 -0.04 7.38 7.20 2jv5A11 PHE 19 HZ -0.09 0.03 0.00 -0.04 7.32 7.22 2jv5A11 PHE 19 HB2 0.02 -0.02 0.18 -0.04 3.15 3.29 2jv5A11 ARG 20 H 0.19 0.07 -0.06 -0.55 8.46 8.11 2jv5A11 ARG 20 HA 0.15 0.08 0.35 -0.75 4.34 4.16 2jv5A11 ARG 20 HB3 0.05 0.10 -0.01 -0.04 1.80 1.90 2jv5A11 ARG 20 HG3 0.08 -0.02 -0.04 -0.04 1.67 1.65 2jv5A11 ARG 20 HD3 0.11 -0.15 0.14 -0.04 3.22 3.28 2jv5A11 ARG 20 HB2 0.08 -0.29 0.10 -0.04 1.90 1.75 2jv5A11 ARG 20 HG2 0.05 0.26 0.05 -0.04 1.67 1.99 2jv5A11 ARG 20 HD2 0.16 -0.11 0.10 -0.04 3.22 3.33 2jv5A11 ALA 21 H 0.13 -0.09 -0.61 -0.55 8.40 7.29 2jv5A11 ALA 21 HA 0.08 0.19 0.35 -0.75 4.34 4.21 2jv5A11 ALA 21 HB3 0.12 0.02 0.06 -0.04 1.41 1.56 2jv5A11 TYR 22 H 0.27 0.20 -0.40 -0.55 8.29 7.81 2jv5A11 TYR 22 HA 0.04 0.08 0.53 -0.75 4.56 4.46 2jv5A11 TYR 22 HB3 0.09 0.06 0.21 -0.04 2.98 3.29 2jv5A11 TYR 22 HD2 0.12 0.11 -0.01 -0.04 7.15 7.33 2jv5A11 TYR 22 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.82 2jv5A11 TYR 22 HB2 0.03 -0.00 0.10 -0.04 3.06 3.15 2jv5A11 LEU 23 H 0.30 0.59 -0.03 -0.55 8.37 8.69 2jv5A11 LEU 23 HA -0.17 0.01 0.40 -0.75 4.35 3.83 2jv5A11 LEU 23 HB3 0.14 0.03 0.24 -0.04 1.64 2.01 2jv5A11 LEU 23 HG 0.00 -0.04 -0.09 -0.04 1.64 1.47 2jv5A11 LEU 23 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 2jv5A11 LEU 23 HD23 0.01 0.03 -0.13 -0.04 0.89 0.77 2jv5A11 LEU 23 HB2 0.18 -0.04 0.07 -0.04 1.64 1.81 2jv5A11 GLU 24 H 0.01 0.59 -0.22 -0.55 8.60 8.44 2jv5A11 GLU 24 HA -0.03 -0.00 0.37 -0.75 4.29 3.87 2jv5A11 GLU 24 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 2jv5A11 GLU 24 HG3 -0.02 -0.07 0.12 -0.04 2.34 2.33 2jv5A11 GLU 24 HB2 0.01 0.17 0.14 -0.04 2.09 2.37 2jv5A11 GLU 24 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 2jv5A11 SER 25 H -0.14 0.48 -0.68 -0.55 8.46 7.57 2jv5A11 SER 25 HA -0.07 -0.02 0.38 -0.75 4.49 4.02 2jv5A11 SER 25 HB3 -0.36 0.10 0.09 -0.04 3.93 3.72 2jv5A11 SER 25 HB2 -0.15 0.04 0.21 -0.04 3.95 4.01 2jv5A11 GLU 26 H -0.15 0.84 -0.44 -0.55 8.60 8.30 2jv5A11 GLU 26 HA -0.09 -0.02 0.40 -0.75 4.29 3.82 2jv5A11 GLU 26 HB3 -0.09 0.02 0.16 -0.04 1.99 2.03 2jv5A11 GLU 26 HG3 -0.06 -0.06 0.11 -0.04 2.34 2.28 2jv5A11 GLU 26 HB2 -0.05 -0.07 0.08 -0.04 2.09 2.01 2jv5A11 GLU 26 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 2jv5A11 VAL 27 H -0.05 0.78 -0.20 -0.55 8.24 8.22 2jv5A11 VAL 27 HA -0.03 0.05 0.49 -0.75 4.13 3.88 2jv5A11 VAL 27 HB -0.03 -0.04 0.06 -0.04 2.12 2.08 2jv5A11 VAL 27 HG13 -0.03 0.02 0.08 -0.04 0.97 1.00 2jv5A11 VAL 27 HG23 -0.03 -0.07 0.06 -0.04 0.95 0.87 2jv5A11 ALA 28 H -0.04 0.39 -0.18 -0.55 8.40 8.01 2jv5A11 ALA 28 HA -0.02 0.04 0.41 -0.75 4.34 4.01 2jv5A11 ALA 28 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 2jv5A11 ILE 29 H -0.04 0.33 -0.24 -0.55 8.25 7.75 2jv5A11 ILE 29 HA -0.01 0.05 0.61 -0.75 4.18 4.07 2jv5A11 ILE 29 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 2jv5A11 ILE 29 HG13 -0.02 0.13 0.01 -0.04 1.21 1.28 2jv5A11 ILE 29 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.86 2jv5A11 ILE 29 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.80 2jv5A11 ILE 29 HG12 -0.05 -0.01 0.22 -0.04 1.49 1.62 2jv5A11 SER 30 H -0.03 0.49 -0.09 -0.55 8.46 8.29 2jv5A11 SER 30 HA -0.02 -0.03 0.37 -0.75 4.49 4.06 2jv5A11 SER 30 HB3 -0.03 0.12 0.21 -0.04 3.93 4.19 2jv5A11 SER 30 HB2 -0.03 0.08 0.16 -0.04 3.95 4.12 2jv5A11 GLU 31 H -0.02 0.53 -0.24 -0.55 8.60 8.32 2jv5A11 GLU 31 HA -0.03 0.08 0.44 -0.75 4.29 4.02 2jv5A11 GLU 31 HB3 -0.03 0.01 0.08 -0.04 1.99 2.02 2jv5A11 GLU 31 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.35 2jv5A11 GLU 31 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.01 2jv5A11 GLU 31 HG2 -0.02 0.15 0.19 -0.04 2.34 2.62 2jv5A11 GLU 32 H -0.01 0.29 -0.21 -0.55 8.60 8.11 2jv5A11 GLU 32 HA -0.00 0.06 0.51 -0.75 4.29 4.11 2jv5A11 GLU 32 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 2jv5A11 GLU 32 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2jv5A11 GLU 32 HB2 -0.00 0.15 0.28 -0.04 2.09 2.47 2jv5A11 GLU 32 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 2jv5A11 LEU 33 H -0.00 1.37 0.16 -0.55 8.37 9.36 2jv5A11 LEU 33 HA 0.02 -0.05 0.36 -0.75 4.35 3.92 2jv5A11 LEU 33 HB3 -0.00 0.24 0.10 -0.04 1.64 1.95 2jv5A11 LEU 33 HG 0.01 -0.01 -0.06 -0.04 1.64 1.55 2jv5A11 LEU 33 HD13 -0.00 0.06 -0.15 -0.04 0.93 0.80 2jv5A11 LEU 33 HD23 0.03 -0.05 -0.08 -0.04 0.89 0.76 2jv5A11 LEU 33 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 2jv5A11 VAL 34 H -0.02 0.37 -0.76 -0.55 8.24 7.29 2jv5A11 VAL 34 HA -0.03 -0.04 0.40 -0.75 4.13 3.70 2jv5A11 VAL 34 HB -0.08 0.32 0.13 -0.04 2.12 2.45 2jv5A11 VAL 34 HG13 -0.24 -0.03 -0.04 -0.04 0.97 0.62 2jv5A11 VAL 34 HG23 -0.05 -0.03 0.08 -0.04 0.95 0.91 2jv5A11 GLN 35 H 0.01 0.61 -0.13 -0.55 8.47 8.41 2jv5A11 GLN 35 HA 0.14 0.03 0.44 -0.75 4.36 4.22 2jv5A11 GLN 35 HB3 0.08 -0.08 0.02 -0.04 2.02 2.00 2jv5A11 GLN 35 HG3 0.00 0.05 0.07 -0.04 2.39 2.47 2jv5A11 GLN 35 HE21 0.05 -0.01 0.03 -0.04 6.97 6.99 2jv5A11 GLN 35 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2jv5A11 GLN 35 HB2 0.04 0.24 0.25 -0.04 2.15 2.63 2jv5A11 GLN 35 HG2 0.08 -0.05 0.09 -0.04 2.40 2.48 2jv5A11 LYS 36 H 0.10 0.43 -0.46 -0.55 8.42 7.94 2jv5A11 LYS 36 HA 0.07 0.04 0.48 -0.75 4.32 4.15 2jv5A11 LYS 36 HB3 0.04 -0.12 0.11 -0.04 1.79 1.78 2jv5A11 LYS 36 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2jv5A11 LYS 36 HD3 0.04 0.02 -0.13 -0.04 1.68 1.58 2jv5A11 LYS 36 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 2jv5A11 LYS 36 HB2 0.07 0.19 0.14 -0.04 1.87 2.23 2jv5A11 LYS 36 HG2 0.05 0.13 0.05 -0.04 1.46 1.65 2jv5A11 LYS 36 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 2jv5A11 LYS 36 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2jv5A11 TYR 37 H 0.32 0.53 -0.32 -0.55 8.29 8.27 2jv5A11 TYR 37 HA 0.01 -0.20 0.10 -0.75 4.56 3.72 2jv5A11 TYR 37 HB3 0.00 0.26 0.19 -0.04 2.98 3.40 2jv5A11 TYR 37 HD2 0.00 -0.10 -0.12 -0.04 7.15 6.89 2jv5A11 TYR 37 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2jv5A11 TYR 37 HB2 0.01 -0.10 0.06 -0.04 3.06 2.98 2jv5A11 SER 38 H -0.02 0.41 -0.90 -0.55 8.46 7.40 2jv5A11 SER 38 HA -0.78 0.05 0.34 -0.75 4.49 3.36 2jv5A11 SER 38 HB3 -0.13 -0.05 -0.02 -0.04 3.93 3.69 2jv5A11 SER 38 HB2 -0.06 0.26 0.17 -0.04 3.95 4.28 2jv5A11 ASN 39 H -0.06 0.92 0.03 -0.55 8.53 8.87 2jv5A11 ASN 39 HA -0.05 0.08 0.41 -0.75 4.76 4.44 2jv5A11 ASN 39 HB3 -0.02 -0.17 -0.02 -0.04 2.79 2.55 2jv5A11 ASN 39 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 2jv5A11 ASN 39 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 2jv5A11 ASN 39 HB2 -0.01 0.25 0.20 -0.04 2.88 3.28 2jv5A11 SER 40 H -0.07 0.52 -0.41 -0.55 8.46 7.96 2jv5A11 SER 40 HA 0.01 -0.28 0.48 -0.75 4.49 3.94 2jv5A11 SER 40 HB3 0.02 0.08 0.26 -0.04 3.93 4.25 2jv5A11 SER 40 HB2 0.07 -0.30 0.24 -0.04 3.95 3.92 2jv5A11 ALA 41 H -0.11 0.69 -0.61 -0.55 8.40 7.82 2jv5A11 ALA 41 HA -0.05 0.03 0.36 -0.75 4.34 3.92 2jv5A11 ALA 41 HB3 -0.09 -0.01 0.13 -0.04 1.41 1.39 2jv5A11 LEU 42 H -0.04 0.31 -0.08 -0.55 8.37 8.01 2jv5A11 LEU 42 HA -0.02 0.03 0.36 -0.75 4.35 3.96 2jv5A11 LEU 42 HB3 -0.03 0.02 0.08 -0.04 1.64 1.66 2jv5A11 LEU 42 HG -0.03 -0.02 0.07 -0.04 1.64 1.63 2jv5A11 LEU 42 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.89 2jv5A11 LEU 42 HD23 -0.03 -0.04 0.17 -0.04 0.89 0.96 2jv5A11 LEU 42 HB2 -0.04 -0.11 0.20 -0.04 1.64 1.64 2jv5A11 GLY 43 H -0.04 -0.02 -0.01 -0.55 8.43 7.81 2jv5A11 GLY 43 HA2 -0.00 0.25 0.84 -0.51 4.01 4.59 2jv5A11 GLY 43 HA3 -0.07 -0.03 0.31 -0.51 4.01 3.70 2jv5A11 HIS 44 H 0.00 0.03 -0.13 -0.55 8.41 7.77 2jv5A11 HIS 44 HA -0.02 -0.10 0.55 -0.75 4.63 4.31 2jv5A11 HIS 44 HB3 -0.01 0.09 -0.40 -0.04 3.20 2.84 2jv5A11 HIS 44 HD2 -0.00 0.02 0.14 -0.04 6.97 7.08 2jv5A11 HIS 44 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.66 2jv5A11 HIS 44 HB2 -0.00 -0.09 0.07 -0.04 3.26 3.20 2jv5A11 VAL 45 H 0.07 -0.17 0.16 -0.55 8.24 7.76 2jv5A11 VAL 45 HA 0.05 0.23 0.53 -0.75 4.13 4.19 2jv5A11 VAL 45 HB -0.09 0.27 -0.11 -0.04 2.12 2.15 2jv5A11 VAL 45 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 2jv5A11 VAL 45 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2jv5A11 ASN 46 H 0.02 0.20 0.06 -0.55 8.53 8.26 2jv5A11 ASN 46 HA 0.03 0.15 0.39 -0.75 4.76 4.57 2jv5A11 ASN 46 HB3 0.06 0.04 -0.36 -0.04 2.79 2.49 2jv5A11 ASN 46 HD21 0.00 -0.11 -0.02 -0.04 7.03 6.87 2jv5A11 ASN 46 HD22 0.01 0.09 0.00 -0.04 7.74 7.79 2jv5A11 ASN 46 HB2 0.01 -0.13 0.07 -0.04 2.88 2.79 2jv5A11 CYS 47 H 0.07 -0.06 -0.15 -0.55 8.50 7.81 2jv5A11 CYS 47 HA 0.11 0.11 0.38 -0.75 4.58 4.43 2jv5A11 CYS 47 HB3 0.08 0.06 0.12 -0.04 2.97 3.19 2jv5A11 CYS 47 HB2 0.07 0.11 0.03 -0.04 2.97 3.14 2jv5A11 THR 48 H 0.08 0.26 -0.52 -0.55 8.28 7.54 2jv5A11 THR 48 HA 0.04 0.12 0.50 -0.75 4.39 4.30 2jv5A11 THR 48 HB 0.10 0.11 0.13 -0.04 4.32 4.61 2jv5A11 THR 48 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.09 2jv5A11 ILE 49 H 0.04 0.17 -0.10 -0.55 8.25 7.82 2jv5A11 ILE 49 HA 0.02 0.12 0.56 -0.75 4.18 4.12 2jv5A11 ILE 49 HB 0.03 -0.05 0.21 -0.04 1.89 2.04 2jv5A11 ILE 49 HG13 0.02 0.02 0.02 -0.04 1.21 1.22 2jv5A11 ILE 49 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2jv5A11 ILE 49 HD13 0.02 0.04 -0.10 -0.04 0.88 0.80 2jv5A11 ILE 49 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 2jv5A11 LYS 50 H 0.05 1.03 0.14 -0.55 8.42 9.09 2jv5A11 LYS 50 HA 0.02 0.01 0.31 -0.75 4.32 3.91 2jv5A11 LYS 50 HB3 0.08 -0.01 0.05 -0.04 1.79 1.87 2jv5A11 LYS 50 HG3 0.07 0.02 0.19 -0.04 1.46 1.71 2jv5A11 LYS 50 HD3 0.02 -0.15 -0.50 -0.04 1.68 1.00 2jv5A11 LYS 50 HE3 0.11 -0.09 0.03 -0.04 2.99 3.00 2jv5A11 LYS 50 HB2 0.04 -0.00 0.01 -0.04 1.87 1.87 2jv5A11 LYS 50 HG2 0.15 -0.12 0.02 -0.04 1.46 1.48 2jv5A11 LYS 50 HD2 0.04 0.16 -0.12 -0.04 1.69 1.72 2jv5A11 LYS 50 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2jv5A11 GLU 51 H 0.03 0.27 -0.70 -0.55 8.60 7.65 2jv5A11 GLU 51 HA 0.01 -0.07 0.28 -0.75 4.29 3.75 2jv5A11 GLU 51 HB3 0.02 0.18 0.16 -0.04 1.99 2.32 2jv5A11 GLU 51 HG3 0.01 -0.07 -0.31 -0.04 2.34 1.93 2jv5A11 GLU 51 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 2jv5A11 GLU 51 HG2 0.01 0.07 -0.08 -0.04 2.34 2.30 2jv5A11 LEU 52 H 0.01 0.48 -0.51 -0.55 8.37 7.82 2jv5A11 LEU 52 HA 0.00 0.02 0.36 -0.75 4.35 3.98 2jv5A11 LEU 52 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 2jv5A11 LEU 52 HG 0.01 0.09 0.13 -0.04 1.64 1.83 2jv5A11 LEU 52 HD13 0.01 -0.05 0.06 -0.04 0.93 0.91 2jv5A11 LEU 52 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2jv5A11 LEU 52 HB2 0.01 0.14 0.18 -0.04 1.64 1.93 2jv5A11 ARG 53 H 0.00 0.16 -0.09 -0.55 8.46 7.98 2jv5A11 ARG 53 HA -0.01 0.04 0.48 -0.75 4.34 4.10 2jv5A11 ARG 53 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 2jv5A11 ARG 53 HG3 -0.00 -0.05 -0.00 -0.04 1.67 1.57 2jv5A11 ARG 53 HD3 -0.00 -0.05 -0.16 -0.04 3.22 2.96 2jv5A11 ARG 53 HB2 -0.01 0.08 0.07 -0.04 1.90 2.00 2jv5A11 ARG 53 HG2 0.00 0.03 0.07 -0.04 1.67 1.73 2jv5A11 ARG 53 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.16 2jv5A11 ARG 54 H -0.01 0.74 -0.09 -0.55 8.46 8.55 2jv5A11 ARG 54 HA -0.02 0.13 0.11 -0.75 4.34 3.81 2jv5A11 ARG 54 HB3 -0.04 -0.06 -0.04 -0.04 1.80 1.62 2jv5A11 ARG 54 HG3 -0.02 0.07 0.13 -0.04 1.67 1.81 2jv5A11 ARG 54 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2jv5A11 ARG 54 HB2 -0.03 0.07 -0.48 -0.04 1.90 1.42 2jv5A11 ARG 54 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 2jv5A11 ARG 54 HD2 -0.03 0.03 0.02 -0.04 3.22 3.20