============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 22 1.000 72.905 3.833 13.589 -99.200 -91.000 PHE 52 1.000 66.219 -0.125 9.329 -99.200 -91.000 TYR 58 0.840 64.808 2.593 -9.135 -99.200 -91.000 HIS 75 0.900 63.460 16.181 6.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv2A3 GLU 8 H 0.00 0.09 0.09 -0.55 8.60 8.24 2jv2A3 GLU 8 HA 0.00 -0.04 0.14 -0.75 4.29 3.65 2jv2A3 GLU 8 HB2 0.00 -0.03 0.02 -0.04 2.09 2.03 2jv2A3 GLU 8 HB3 0.00 0.03 -0.14 -0.04 1.99 1.84 2jv2A3 GLU 8 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2jv2A3 GLU 8 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2jv2A3 GLY 9 H 0.00 0.03 0.06 -0.55 8.43 7.98 2jv2A3 GLY 9 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2jv2A3 GLY 9 HA3 -0.00 0.06 0.48 -0.51 4.01 4.04 2jv2A3 VAL 10 H -0.00 0.10 0.18 -0.55 8.24 7.97 2jv2A3 VAL 10 HA 0.00 0.08 0.66 -0.75 4.13 4.12 2jv2A3 VAL 10 HB -0.00 -0.00 0.14 -0.04 2.12 2.21 2jv2A3 VAL 10 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 2jv2A3 VAL 10 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.90 2jv2A3 ILE 11 H 0.00 0.16 0.14 -0.55 8.25 8.00 2jv2A3 ILE 11 HA -0.00 0.16 0.82 -0.75 4.18 4.40 2jv2A3 ILE 11 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 2jv2A3 ILE 11 HG12 0.00 0.04 -0.44 -0.04 1.49 1.06 2jv2A3 ILE 11 HG13 0.01 -0.03 -0.13 -0.04 1.21 1.01 2jv2A3 ILE 11 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 2jv2A3 ILE 11 HD13 0.00 0.05 -0.19 -0.04 0.88 0.70 2jv2A3 MET 12 H -0.01 0.15 0.09 -0.55 8.47 8.16 2jv2A3 MET 12 HA 0.00 0.12 0.80 -0.75 4.52 4.69 2jv2A3 MET 12 HB2 -0.01 0.05 0.03 -0.04 2.15 2.18 2jv2A3 MET 12 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.03 2jv2A3 MET 12 HG2 -0.02 -0.05 0.18 -0.04 2.63 2.70 2jv2A3 MET 12 HG3 -0.03 0.02 0.05 -0.04 2.56 2.56 2jv2A3 MET 12 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.02 2jv2A3 SER 13 H 0.01 0.17 0.19 -0.55 8.46 8.28 2jv2A3 SER 13 HA 0.04 0.25 0.82 -0.75 4.49 4.85 2jv2A3 SER 13 HB2 0.03 0.09 0.11 -0.04 3.95 4.14 2jv2A3 SER 13 HB3 0.02 -0.02 0.03 -0.04 3.93 3.93 2jv2A3 GLU 14 H 0.09 0.66 0.35 -0.55 8.60 9.15 2jv2A3 GLU 14 HA 0.04 0.31 0.89 -0.75 4.29 4.78 2jv2A3 GLU 14 HB2 0.09 -0.02 -0.07 -0.04 2.09 2.05 2jv2A3 GLU 14 HB3 0.09 -0.04 -0.11 -0.04 1.99 1.89 2jv2A3 GLU 14 HG2 0.02 0.02 -0.00 -0.04 2.34 2.34 2jv2A3 GLU 14 HG3 0.02 0.09 -0.52 -0.04 2.34 1.89 2jv2A3 LEU 15 H 0.03 0.58 0.31 -0.55 8.37 8.74 2jv2A3 LEU 15 HA 0.01 0.16 0.90 -0.75 4.35 4.67 2jv2A3 LEU 15 HB2 0.00 0.02 -0.13 -0.04 1.64 1.49 2jv2A3 LEU 15 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 2jv2A3 LEU 15 HG -0.02 0.03 -0.26 -0.04 1.64 1.34 2jv2A3 LEU 15 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.82 2jv2A3 LEU 15 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2jv2A3 LYS 16 H -0.00 0.50 0.23 -0.55 8.42 8.60 2jv2A3 LYS 16 HA -0.00 0.22 0.99 -0.75 4.32 4.77 2jv2A3 LYS 16 HB2 0.02 0.04 0.16 -0.04 1.87 2.04 2jv2A3 LYS 16 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 2jv2A3 LYS 16 HG2 0.03 0.04 -0.05 -0.04 1.46 1.44 2jv2A3 LYS 16 HG3 0.10 -0.01 -0.17 -0.04 1.46 1.34 2jv2A3 LYS 16 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.63 2jv2A3 LYS 16 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 2jv2A3 LYS 16 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.88 2jv2A3 LYS 16 HE3 0.08 0.00 -0.11 -0.04 2.99 2.92 2jv2A3 LEU 17 H -0.03 0.54 0.36 -0.55 8.37 8.70 2jv2A3 LEU 17 HA -0.01 0.10 1.01 -0.75 4.35 4.69 2jv2A3 LEU 17 HB2 -0.13 0.00 0.03 -0.04 1.64 1.50 2jv2A3 LEU 17 HB3 -0.09 0.04 -0.06 -0.04 1.64 1.48 2jv2A3 LEU 17 HG -0.06 -0.08 -0.57 -0.04 1.64 0.90 2jv2A3 LEU 17 HD13 -0.16 0.00 -0.18 -0.04 0.93 0.55 2jv2A3 LEU 17 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.64 2jv2A3 LYS 18 H 0.03 0.52 0.30 -0.55 8.42 8.72 2jv2A3 LYS 18 HA 0.02 0.23 0.98 -0.75 4.32 4.79 2jv2A3 LYS 18 HB2 0.01 -0.08 -0.05 -0.04 1.87 1.72 2jv2A3 LYS 18 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 2jv2A3 LYS 18 HG2 0.02 0.25 -0.15 -0.04 1.46 1.54 2jv2A3 LYS 18 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2jv2A3 LYS 18 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.52 2jv2A3 LYS 18 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2jv2A3 LYS 18 HE2 0.00 0.08 -0.03 -0.04 2.99 3.00 2jv2A3 LYS 18 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2jv2A3 PRO 19 HA 0.32 0.05 0.69 -0.51 4.44 4.99 2jv2A3 PRO 19 HB2 0.07 0.18 0.08 -0.04 2.28 2.56 2jv2A3 PRO 19 HB3 0.28 -0.07 0.12 -0.04 2.02 2.31 2jv2A3 PRO 19 HG2 0.01 0.06 0.21 -0.04 2.03 2.27 2jv2A3 PRO 19 HG3 0.02 0.02 0.18 -0.04 2.03 2.21 2jv2A3 PRO 19 HD2 0.01 0.23 0.35 -0.04 3.68 4.23 2jv2A3 PRO 19 HD3 0.02 0.04 0.20 -0.04 3.65 3.87 2jv2A3 LEU 20 H -0.01 0.41 0.36 -0.55 8.37 8.58 2jv2A3 LEU 20 HA -0.00 0.07 0.55 -0.75 4.35 4.22 2jv2A3 LEU 20 HB2 -0.06 -0.00 0.23 -0.04 1.64 1.76 2jv2A3 LEU 20 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2jv2A3 LEU 20 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2jv2A3 LEU 20 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 2jv2A3 LEU 20 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 2jv2A3 PRO 21 HA -0.03 0.07 0.64 -0.51 4.44 4.61 2jv2A3 PRO 21 HB2 -0.04 0.05 -0.12 -0.04 2.28 2.13 2jv2A3 PRO 21 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 2jv2A3 PRO 21 HG2 -0.07 0.03 0.02 -0.04 2.03 1.97 2jv2A3 PRO 21 HG3 -0.09 0.05 0.11 -0.04 2.03 2.06 2jv2A3 PRO 21 HD2 -0.10 0.05 0.28 -0.04 3.68 3.87 2jv2A3 PRO 21 HD3 -0.09 0.05 0.20 -0.04 3.65 3.76 2jv2A3 LYS 22 H -0.02 0.09 0.08 -0.55 8.42 8.01 2jv2A3 LYS 22 HA -0.03 0.17 0.51 -0.75 4.32 4.22 2jv2A3 LYS 22 HB2 -0.01 0.03 0.12 -0.04 1.87 1.96 2jv2A3 LYS 22 HB3 -0.02 -0.04 0.23 -0.04 1.79 1.92 2jv2A3 LYS 22 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.25 2jv2A3 LYS 22 HG3 -0.02 0.06 0.00 -0.04 1.46 1.46 2jv2A3 LYS 22 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 2jv2A3 LYS 22 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 2jv2A3 LYS 22 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2jv2A3 LYS 22 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 2jv2A3 VAL 23 H -0.03 0.44 0.14 -0.55 8.24 8.24 2jv2A3 VAL 23 HA -0.05 0.09 0.66 -0.75 4.13 4.08 2jv2A3 VAL 23 HB -0.04 0.03 -0.36 -0.04 2.12 1.70 2jv2A3 VAL 23 HG13 -0.05 0.03 -0.15 -0.04 0.97 0.76 2jv2A3 VAL 23 HG23 -0.09 -0.00 -0.15 -0.04 0.95 0.67 2jv2A3 GLU 24 H -0.06 0.16 0.08 -0.55 8.60 8.23 2jv2A3 GLU 24 HA -0.09 0.16 0.82 -0.75 4.29 4.43 2jv2A3 GLU 24 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 2jv2A3 GLU 24 HB3 -0.05 0.03 -0.04 -0.04 1.99 1.88 2jv2A3 GLU 24 HG2 -0.10 0.07 -0.09 -0.04 2.34 2.18 2jv2A3 GLU 24 HG3 -0.07 -0.05 -0.20 -0.04 2.34 1.98 2jv2A3 LEU 25 H -0.13 0.18 0.10 -0.55 8.37 7.97 2jv2A3 LEU 25 HA -0.44 0.14 0.61 -0.75 4.35 3.91 2jv2A3 LEU 25 HB2 -0.20 -0.02 0.13 -0.04 1.64 1.51 2jv2A3 LEU 25 HB3 -0.67 -0.03 0.02 -0.04 1.64 0.92 2jv2A3 LEU 25 HG -0.28 0.00 -0.22 -0.04 1.64 1.11 2jv2A3 LEU 25 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 2jv2A3 LEU 25 HD23 -1.45 0.01 -0.09 -0.04 0.89 -0.69 2jv2A3 PRO 26 HA 0.05 0.14 0.40 -0.51 4.44 4.52 2jv2A3 PRO 26 HB2 0.19 -0.15 0.05 -0.04 2.28 2.32 2jv2A3 PRO 26 HB3 0.08 0.08 0.15 -0.04 2.02 2.30 2jv2A3 PRO 26 HG2 0.18 0.03 0.10 -0.04 2.03 2.30 2jv2A3 PRO 26 HG3 0.06 0.10 0.10 -0.04 2.03 2.25 2jv2A3 PRO 26 HD2 0.20 0.02 0.21 -0.04 3.68 4.07 2jv2A3 PRO 26 HD3 -0.07 0.32 0.31 -0.04 3.65 4.17 2jv2A3 PRO 27 HA 0.05 0.12 0.25 -0.51 4.44 4.35 2jv2A3 PRO 27 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 2jv2A3 PRO 27 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 2jv2A3 PRO 27 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2jv2A3 PRO 27 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 2jv2A3 PRO 27 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 2jv2A3 PRO 27 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 2jv2A3 ASP 28 H 0.11 0.08 -0.56 -0.55 8.40 7.49 2jv2A3 ASP 28 HA 0.01 0.12 0.55 -0.75 4.63 4.57 2jv2A3 ASP 28 HB2 -0.05 0.03 0.03 -0.04 2.71 2.67 2jv2A3 ASP 28 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2jv2A3 PHE 29 H 0.32 0.40 -0.15 -0.55 8.34 8.37 2jv2A3 PHE 29 HA 0.00 0.03 0.32 -0.75 4.62 4.22 2jv2A3 PHE 29 HB2 -0.00 0.25 0.06 -0.04 3.15 3.42 2jv2A3 PHE 29 HB3 -0.01 0.01 -0.08 -0.04 3.06 2.95 2jv2A3 PHE 29 HD2 0.04 0.00 -0.01 -0.04 7.28 7.27 2jv2A3 PHE 29 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 2jv2A3 PHE 29 HZ 0.03 0.04 -0.05 -0.04 7.32 7.29 2jv2A3 VAL 30 H 0.13 0.23 -0.29 -0.55 8.24 7.75 2jv2A3 VAL 30 HA 0.01 0.03 0.16 -0.75 4.13 3.58 2jv2A3 VAL 30 HB 0.02 0.01 0.05 -0.04 2.12 2.15 2jv2A3 VAL 30 HG13 0.02 0.00 -0.01 -0.04 0.97 0.95 2jv2A3 VAL 30 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.87 2jv2A3 ASP 31 H 0.02 0.22 -0.44 -0.55 8.40 7.66 2jv2A3 ASP 31 HA -0.00 0.08 0.48 -0.75 4.63 4.43 2jv2A3 ASP 31 HB2 -0.01 0.15 0.14 -0.04 2.71 2.94 2jv2A3 ASP 31 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 2jv2A3 VAL 32 H -0.02 0.36 -0.11 -0.55 8.24 7.92 2jv2A3 VAL 32 HA -0.03 0.04 0.39 -0.75 4.13 3.78 2jv2A3 VAL 32 HB -0.08 0.08 0.16 -0.04 2.12 2.25 2jv2A3 VAL 32 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 2jv2A3 VAL 32 HG23 -0.11 0.04 0.04 -0.04 0.95 0.87 2jv2A3 ILE 33 H 0.01 0.58 -0.11 -0.55 8.25 8.19 2jv2A3 ILE 33 HA 0.03 0.02 0.38 -0.75 4.18 3.85 2jv2A3 ILE 33 HB -0.03 0.08 0.02 -0.04 1.89 1.92 2jv2A3 ILE 33 HG12 0.10 0.18 -0.03 -0.04 1.49 1.69 2jv2A3 ILE 33 HG13 -0.03 -0.03 -0.14 -0.04 1.21 0.97 2jv2A3 ILE 33 HG23 -0.11 -0.01 -0.15 -0.04 0.93 0.62 2jv2A3 ILE 33 HD13 0.16 -0.01 -0.10 -0.04 0.88 0.89 2jv2A3 ARG 34 H -0.01 0.44 -0.27 -0.55 8.46 8.06 2jv2A3 ARG 34 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 2jv2A3 ARG 34 HB2 -0.01 0.12 0.14 -0.04 1.90 2.11 2jv2A3 ARG 34 HB3 -0.01 0.09 0.12 -0.04 1.80 1.96 2jv2A3 ARG 34 HG2 -0.00 -0.07 -0.23 -0.04 1.67 1.33 2jv2A3 ARG 34 HG3 -0.01 -0.03 -0.05 -0.04 1.67 1.54 2jv2A3 ARG 34 HD2 -0.00 0.17 0.00 -0.04 3.22 3.35 2jv2A3 ARG 34 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2jv2A3 ILE 35 H -0.01 0.41 -0.27 -0.55 8.25 7.83 2jv2A3 ILE 35 HA -0.00 -0.00 0.35 -0.75 4.18 3.77 2jv2A3 ILE 35 HB -0.01 0.09 0.15 -0.04 1.89 2.09 2jv2A3 ILE 35 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 2jv2A3 ILE 35 HG13 -0.01 0.12 0.11 -0.04 1.21 1.39 2jv2A3 ILE 35 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2jv2A3 ILE 35 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2jv2A3 LYS 36 H 0.00 0.39 -0.19 -0.55 8.42 8.07 2jv2A3 LYS 36 HA 0.01 0.00 0.43 -0.75 4.32 4.00 2jv2A3 LYS 36 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 2jv2A3 LYS 36 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 2jv2A3 LYS 36 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 2jv2A3 LYS 36 HG3 0.00 0.19 0.12 -0.04 1.46 1.73 2jv2A3 LYS 36 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.53 2jv2A3 LYS 36 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 2jv2A3 LYS 36 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2jv2A3 LYS 36 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2jv2A3 LEU 37 H 0.01 0.39 -0.23 -0.55 8.37 7.98 2jv2A3 LEU 37 HA 0.01 0.02 0.24 -0.75 4.35 3.87 2jv2A3 LEU 37 HB2 -0.00 0.08 0.04 -0.04 1.64 1.72 2jv2A3 LEU 37 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 2jv2A3 LEU 37 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 2jv2A3 LEU 37 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.73 2jv2A3 LEU 37 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2jv2A3 GLN 38 H 0.00 0.39 -0.14 -0.55 8.47 8.17 2jv2A3 GLN 38 HA 0.00 -0.02 0.32 -0.75 4.36 3.90 2jv2A3 GLN 38 HB2 0.00 -0.09 0.03 -0.04 2.15 2.05 2jv2A3 GLN 38 HB3 -0.00 0.07 0.00 -0.04 2.02 2.05 2jv2A3 GLN 38 HG2 0.00 0.23 -0.00 -0.04 2.40 2.58 2jv2A3 GLN 38 HG3 0.00 -0.06 -0.09 -0.04 2.39 2.20 2jv2A3 GLN 38 HE21 -0.00 -0.09 0.00 -0.04 6.97 6.84 2jv2A3 GLN 38 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2jv2A3 GLY 39 H 0.00 0.45 0.26 -0.55 8.43 8.60 2jv2A3 GLY 39 HA2 0.00 -0.08 0.40 -0.51 4.01 3.82 2jv2A3 GLY 39 HA3 0.00 0.16 0.79 -0.51 4.01 4.45 2jv2A3 LYS 40 H 0.00 0.50 -0.25 -0.55 8.42 8.12 2jv2A3 LYS 40 HA 0.00 0.06 0.71 -0.75 4.32 4.34 2jv2A3 LYS 40 HB2 0.01 0.18 0.11 -0.04 1.87 2.13 2jv2A3 LYS 40 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 2jv2A3 LYS 40 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 2jv2A3 LYS 40 HG3 0.01 0.15 -0.06 -0.04 1.46 1.52 2jv2A3 LYS 40 HD2 0.01 0.03 0.04 -0.04 1.69 1.74 2jv2A3 LYS 40 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 2jv2A3 LYS 40 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 2jv2A3 LYS 40 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 2jv2A3 THR 41 H 0.00 0.11 0.17 -0.55 8.28 8.01 2jv2A3 THR 41 HA 0.00 0.19 0.75 -0.75 4.39 4.58 2jv2A3 THR 41 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 2jv2A3 THR 41 HG23 -0.00 -0.00 -0.25 -0.04 1.22 0.92 2jv2A3 VAL 42 H -0.00 0.63 0.31 -0.55 8.24 8.64 2jv2A3 VAL 42 HA -0.00 0.14 0.86 -0.75 4.13 4.38 2jv2A3 VAL 42 HB -0.01 -0.03 -0.08 -0.04 2.12 1.96 2jv2A3 VAL 42 HG13 0.00 0.01 -0.34 -0.04 0.97 0.60 2jv2A3 VAL 42 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2jv2A3 ARG 43 H -0.01 0.24 0.16 -0.55 8.46 8.29 2jv2A3 ARG 43 HA -0.03 0.09 0.80 -0.75 4.34 4.44 2jv2A3 ARG 43 HB2 -0.01 0.01 -0.14 -0.04 1.90 1.72 2jv2A3 ARG 43 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 2jv2A3 ARG 43 HG2 -0.03 0.11 0.01 -0.04 1.67 1.72 2jv2A3 ARG 43 HG3 -0.02 -0.05 0.13 -0.04 1.67 1.68 2jv2A3 ARG 43 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2jv2A3 ARG 43 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.16 2jv2A3 THR 44 H -0.05 0.09 0.14 -0.55 8.28 7.91 2jv2A3 THR 44 HA -0.05 0.04 0.14 -0.75 4.39 3.77 2jv2A3 THR 44 HB -0.05 0.02 0.11 -0.04 4.32 4.36 2jv2A3 THR 44 HG23 -0.06 0.06 -0.03 -0.04 1.22 1.15 2jv2A3 GLY 45 H -0.02 0.50 0.25 -0.55 8.43 8.62 2jv2A3 GLY 45 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2jv2A3 GLY 45 HA3 -0.01 0.11 0.63 -0.51 4.01 4.23 2jv2A3 ASP 46 H -0.01 0.32 -0.22 -0.55 8.40 7.95 2jv2A3 ASP 46 HA 0.00 0.04 0.47 -0.75 4.63 4.39 2jv2A3 ASP 46 HB2 0.00 -0.02 0.14 -0.04 2.71 2.78 2jv2A3 ASP 46 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2jv2A3 VAL 47 H 0.01 0.18 0.21 -0.55 8.24 8.09 2jv2A3 VAL 47 HA 0.03 0.21 0.95 -0.75 4.13 4.58 2jv2A3 VAL 47 HB 0.01 -0.04 0.14 -0.04 2.12 2.18 2jv2A3 VAL 47 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 2jv2A3 VAL 47 HG23 0.01 0.03 -0.19 -0.04 0.95 0.75 2jv2A3 ILE 48 H 0.06 0.55 0.28 -0.55 8.25 8.59 2jv2A3 ILE 48 HA 0.02 0.13 0.87 -0.75 4.18 4.45 2jv2A3 ILE 48 HB 0.06 0.05 0.01 -0.04 1.89 1.96 2jv2A3 ILE 48 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 2jv2A3 ILE 48 HG13 0.11 0.06 0.08 -0.04 1.21 1.42 2jv2A3 ILE 48 HG23 0.03 0.00 -0.24 -0.04 0.93 0.68 2jv2A3 ILE 48 HD13 0.21 0.00 -0.27 -0.04 0.88 0.78 2jv2A3 GLY 49 H 0.01 0.18 0.18 -0.55 8.43 8.25 2jv2A3 GLY 49 HA2 -0.09 0.18 0.99 -0.51 4.01 4.58 2jv2A3 GLY 49 HA3 -0.04 -0.01 0.28 -0.51 4.01 3.72 2jv2A3 ILE 50 H -0.11 0.56 0.30 -0.55 8.25 8.45 2jv2A3 ILE 50 HA 0.05 0.14 0.85 -0.75 4.18 4.46 2jv2A3 ILE 50 HB 0.26 0.00 0.08 -0.04 1.89 2.18 2jv2A3 ILE 50 HG12 0.12 0.07 -0.13 -0.04 1.49 1.50 2jv2A3 ILE 50 HG13 0.17 -0.10 -0.68 -0.04 1.21 0.56 2jv2A3 ILE 50 HG23 0.13 0.00 -0.16 -0.04 0.93 0.87 2jv2A3 ILE 50 HD13 0.33 0.00 -0.12 -0.04 0.88 1.06 2jv2A3 SER 51 H 0.03 0.18 0.09 -0.55 8.46 8.21 2jv2A3 SER 51 HA 0.01 0.14 0.70 -0.75 4.49 4.59 2jv2A3 SER 51 HB2 0.01 -0.03 -0.09 -0.04 3.95 3.80 2jv2A3 SER 51 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 2jv2A3 ILE 52 H 0.06 0.68 0.22 -0.55 8.25 8.66 2jv2A3 ILE 52 HA 0.05 0.13 0.85 -0.75 4.18 4.46 2jv2A3 ILE 52 HB 0.22 0.08 0.07 -0.04 1.89 2.22 2jv2A3 ILE 52 HG12 0.13 0.04 -0.17 -0.04 1.49 1.44 2jv2A3 ILE 52 HG13 0.14 -0.08 -0.79 -0.04 1.21 0.44 2jv2A3 ILE 52 HG23 0.13 -0.00 -0.09 -0.04 0.93 0.93 2jv2A3 ILE 52 HD13 0.38 0.00 -0.10 -0.04 0.88 1.12 2jv2A3 LEU 53 H 0.02 0.20 0.10 -0.55 8.37 8.14 2jv2A3 LEU 53 HA 0.01 0.04 0.30 -0.75 4.35 3.95 2jv2A3 LEU 53 HB2 0.09 0.18 -0.30 -0.04 1.64 1.56 2jv2A3 LEU 53 HB3 0.04 0.03 0.15 -0.04 1.64 1.82 2jv2A3 LEU 53 HG -0.03 -0.08 -0.06 -0.04 1.64 1.42 2jv2A3 LEU 53 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2jv2A3 LEU 53 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 2jv2A3 GLY 54 H 0.02 -0.00 -0.51 -0.55 8.43 7.40 2jv2A3 GLY 54 HA2 0.01 -0.03 0.17 -0.51 4.01 3.66 2jv2A3 GLY 54 HA3 0.01 0.11 0.40 -0.51 4.01 4.03 2jv2A3 LYS 55 H 0.03 0.29 -0.29 -0.55 8.42 7.90 2jv2A3 LYS 55 HA 0.00 0.11 0.78 -0.75 4.32 4.45 2jv2A3 LYS 55 HB2 0.03 0.07 -0.23 -0.04 1.87 1.70 2jv2A3 LYS 55 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 2jv2A3 LYS 55 HG2 -0.01 0.08 -0.22 -0.04 1.46 1.27 2jv2A3 LYS 55 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2jv2A3 LYS 55 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 2jv2A3 LYS 55 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 2jv2A3 LYS 55 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2jv2A3 LYS 55 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jv2A3 GLU 56 H -0.02 0.15 0.09 -0.55 8.60 8.28 2jv2A3 GLU 56 HA -0.04 0.08 0.56 -0.75 4.29 4.13 2jv2A3 GLU 56 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 2jv2A3 GLU 56 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2jv2A3 GLU 56 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.14 2jv2A3 GLU 56 HG3 -0.08 0.03 -0.27 -0.04 2.34 1.98 2jv2A3 VAL 57 H -0.14 0.54 0.32 -0.55 8.24 8.41 2jv2A3 VAL 57 HA -0.22 0.12 0.81 -0.75 4.13 4.08 2jv2A3 VAL 57 HB -0.14 0.04 -0.11 -0.04 2.12 1.87 2jv2A3 VAL 57 HG13 -0.35 0.03 0.09 -0.04 0.97 0.70 2jv2A3 VAL 57 HG23 -0.56 -0.00 -0.06 -0.04 0.95 0.28 2jv2A3 LYS 58 H -0.28 0.16 0.15 -0.55 8.42 7.90 2jv2A3 LYS 58 HA -0.26 0.13 0.83 -0.75 4.32 4.27 2jv2A3 LYS 58 HB2 -0.13 -0.03 0.17 -0.04 1.87 1.84 2jv2A3 LYS 58 HB3 -0.09 0.06 -0.04 -0.04 1.79 1.69 2jv2A3 LYS 58 HG2 -0.10 0.01 -0.10 -0.04 1.46 1.23 2jv2A3 LYS 58 HG3 -0.12 -0.05 -0.12 -0.04 1.46 1.13 2jv2A3 LYS 58 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 2jv2A3 LYS 58 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.56 2jv2A3 LYS 58 HE2 -0.05 -0.02 -0.09 -0.04 2.99 2.80 2jv2A3 LYS 58 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2jv2A3 PHE 59 H -0.07 0.58 0.34 -0.55 8.34 8.64 2jv2A3 PHE 59 HA -0.01 0.18 0.96 -0.75 4.62 4.99 2jv2A3 PHE 59 HB2 0.00 0.04 0.13 -0.04 3.15 3.28 2jv2A3 PHE 59 HB3 -0.00 0.00 -0.08 -0.04 3.06 2.94 2jv2A3 PHE 59 HD2 -0.00 0.03 -0.09 -0.04 7.28 7.18 2jv2A3 PHE 59 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 2jv2A3 PHE 59 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.18 2jv2A3 LYS 60 H 0.13 0.52 0.27 -0.55 8.42 8.79 2jv2A3 LYS 60 HA 0.05 0.19 0.96 -0.75 4.32 4.77 2jv2A3 LYS 60 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 2jv2A3 LYS 60 HB3 0.04 -0.01 0.09 -0.04 1.79 1.88 2jv2A3 LYS 60 HG2 0.01 0.05 -0.20 -0.04 1.46 1.28 2jv2A3 LYS 60 HG3 0.02 0.06 0.00 -0.04 1.46 1.49 2jv2A3 LYS 60 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2jv2A3 LYS 60 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2jv2A3 LYS 60 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2jv2A3 LYS 60 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2jv2A3 VAL 61 H 0.02 0.62 0.18 -0.55 8.24 8.52 2jv2A3 VAL 61 HA 0.00 0.07 0.58 -0.75 4.13 4.03 2jv2A3 VAL 61 HB -0.01 -0.08 0.20 -0.04 2.12 2.19 2jv2A3 VAL 61 HG13 -0.03 -0.02 -0.35 -0.04 0.97 0.54 2jv2A3 VAL 61 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 2jv2A3 VAL 62 H -0.01 0.47 0.37 -0.55 8.24 8.52 2jv2A3 VAL 62 HA -0.01 0.07 0.32 -0.75 4.13 3.74 2jv2A3 VAL 62 HB -0.01 0.06 -0.04 -0.04 2.12 2.09 2jv2A3 VAL 62 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 2jv2A3 VAL 62 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 2jv2A3 GLN 63 H -0.06 0.31 0.08 -0.55 8.47 8.26 2jv2A3 GLN 63 HA -0.17 0.04 0.56 -0.75 4.36 4.03 2jv2A3 GLN 63 HB2 -0.10 0.12 -0.37 -0.04 2.15 1.76 2jv2A3 GLN 63 HB3 -0.13 -0.06 -0.05 -0.04 2.02 1.74 2jv2A3 GLN 63 HG2 -1.25 0.01 -0.27 -0.04 2.40 0.85 2jv2A3 GLN 63 HG3 -0.44 -0.00 0.07 -0.04 2.39 1.97 2jv2A3 GLN 63 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 2jv2A3 GLN 63 HE22 -0.14 0.01 0.01 -0.04 7.69 7.53 2jv2A3 ALA 64 H -0.22 0.11 0.09 -0.55 8.40 7.83 2jv2A3 ALA 64 HA -0.09 0.18 0.88 -0.75 4.34 4.56 2jv2A3 ALA 64 HB3 -0.07 0.00 -0.03 -0.04 1.41 1.27 2jv2A3 TYR 65 H 0.05 0.55 0.19 -0.55 8.29 8.53 2jv2A3 TYR 65 HA -0.00 0.05 0.82 -0.75 4.56 4.67 2jv2A3 TYR 65 HB2 -0.00 0.08 0.12 -0.04 3.06 3.22 2jv2A3 TYR 65 HB3 -0.00 0.03 0.03 -0.04 2.98 3.00 2jv2A3 TYR 65 HD2 -0.00 -0.01 -0.06 -0.04 7.15 7.05 2jv2A3 TYR 65 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 2jv2A3 PRO 66 HA 0.16 0.05 0.36 -0.51 4.44 4.50 2jv2A3 PRO 66 HB2 0.04 0.15 -0.05 -0.04 2.28 2.38 2jv2A3 PRO 66 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 2jv2A3 PRO 66 HG2 0.03 0.09 -0.04 -0.04 2.03 2.08 2jv2A3 PRO 66 HG3 0.04 0.01 0.03 -0.04 2.03 2.06 2jv2A3 PRO 66 HD2 0.05 0.08 0.49 -0.04 3.68 4.26 2jv2A3 PRO 66 HD3 0.06 0.09 0.00 -0.04 3.65 3.76 2jv2A3 SER 67 H 0.02 0.10 0.11 -0.55 8.46 8.14 2jv2A3 SER 67 HA -0.02 0.05 0.68 -0.75 4.49 4.45 2jv2A3 SER 67 HB2 -0.04 -0.01 0.19 -0.04 3.95 4.05 2jv2A3 SER 67 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.92 2jv2A3 PRO 68 HA -0.02 0.08 0.51 -0.51 4.44 4.51 2jv2A3 PRO 68 HB2 -0.00 0.02 -0.09 -0.04 2.28 2.17 2jv2A3 PRO 68 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2jv2A3 PRO 68 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2jv2A3 PRO 68 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 2jv2A3 PRO 68 HD2 0.00 0.14 0.51 -0.04 3.68 4.29 2jv2A3 PRO 68 HD3 -0.01 0.03 -0.04 -0.04 3.65 3.60 2jv2A3 LEU 69 H -0.01 0.40 0.29 -0.55 8.37 8.50 2jv2A3 LEU 69 HA 0.01 0.10 0.58 -0.75 4.35 4.28 2jv2A3 LEU 69 HB2 0.02 -0.01 0.02 -0.04 1.64 1.62 2jv2A3 LEU 69 HB3 0.02 0.31 -0.18 -0.04 1.64 1.75 2jv2A3 LEU 69 HG -0.00 -0.09 0.07 -0.04 1.64 1.58 2jv2A3 LEU 69 HD13 0.01 -0.01 -0.42 -0.04 0.93 0.46 2jv2A3 LEU 69 HD23 0.03 0.03 -0.28 -0.04 0.89 0.62 2jv2A3 ARG 70 H 0.01 0.14 0.09 -0.55 8.46 8.14 2jv2A3 ARG 70 HA 0.00 0.22 0.79 -0.75 4.34 4.61 2jv2A3 ARG 70 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 2jv2A3 ARG 70 HB3 0.00 0.03 -0.15 -0.04 1.80 1.65 2jv2A3 ARG 70 HG2 0.00 0.14 -0.35 -0.04 1.67 1.42 2jv2A3 ARG 70 HG3 0.00 -0.09 -0.20 -0.04 1.67 1.34 2jv2A3 ARG 70 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.09 2jv2A3 ARG 70 HD3 0.00 0.02 -0.05 -0.04 3.22 3.16 2jv2A3 VAL 71 H 0.00 0.51 0.16 -0.55 8.24 8.36 2jv2A3 VAL 71 HA 0.00 0.06 0.45 -0.75 4.13 3.89 2jv2A3 VAL 71 HB 0.00 -0.00 0.03 -0.04 2.12 2.11 2jv2A3 VAL 71 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 2jv2A3 VAL 71 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 2jv2A3 GLU 72 H 0.00 0.20 0.22 -0.55 8.60 8.48 2jv2A3 GLU 72 HA 0.00 0.20 0.84 -0.75 4.29 4.57 2jv2A3 GLU 72 HB2 0.00 0.12 -0.17 -0.04 2.09 2.00 2jv2A3 GLU 72 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 2jv2A3 GLU 72 HG2 0.00 -0.23 0.12 -0.04 2.34 2.19 2jv2A3 GLU 72 HG3 0.00 0.08 0.13 -0.04 2.34 2.51 2jv2A3 ASP 73 H 0.00 0.17 0.15 -0.55 8.40 8.16 2jv2A3 ASP 73 HA -0.00 0.13 0.41 -0.75 4.63 4.41 2jv2A3 ASP 73 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.72 2jv2A3 ASP 73 HB3 -0.00 0.04 0.05 -0.04 2.70 2.74 2jv2A3 ARG 74 H 0.00 -0.04 -0.27 -0.55 8.46 7.60 2jv2A3 ARG 74 HA 0.00 0.11 0.53 -0.75 4.34 4.23 2jv2A3 ARG 74 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 2jv2A3 ARG 74 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 2jv2A3 ARG 74 HG2 0.00 -0.11 0.02 -0.04 1.67 1.55 2jv2A3 ARG 74 HG3 0.00 0.08 -0.14 -0.04 1.67 1.57 2jv2A3 ARG 74 HD2 0.00 0.05 -0.00 -0.04 3.22 3.23 2jv2A3 ARG 74 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2jv2A3 THR 75 H 0.00 0.05 -0.33 -0.55 8.28 7.45 2jv2A3 THR 75 HA 0.01 0.13 0.62 -0.75 4.39 4.39 2jv2A3 THR 75 HB 0.00 0.02 0.16 -0.04 4.32 4.47 2jv2A3 THR 75 HG23 0.02 0.01 -0.31 -0.04 1.22 0.90 2jv2A3 LYS 76 H 0.01 0.43 0.33 -0.55 8.42 8.64 2jv2A3 LYS 76 HA 0.00 0.10 0.59 -0.75 4.32 4.26 2jv2A3 LYS 76 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 2jv2A3 LYS 76 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2jv2A3 LYS 76 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2jv2A3 LYS 76 HG3 0.00 0.12 0.05 -0.04 1.46 1.60 2jv2A3 LYS 76 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2jv2A3 LYS 76 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2jv2A3 LYS 76 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2jv2A3 LYS 76 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 2jv2A3 ILE 77 H -0.00 0.19 0.20 -0.55 8.25 8.08 2jv2A3 ILE 77 HA -0.00 0.24 1.01 -0.75 4.18 4.67 2jv2A3 ILE 77 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 2jv2A3 ILE 77 HG12 -0.02 -0.00 -0.13 -0.04 1.49 1.30 2jv2A3 ILE 77 HG13 -0.01 0.02 -0.60 -0.04 1.21 0.58 2jv2A3 ILE 77 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.76 2jv2A3 ILE 77 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 2jv2A3 THR 78 H -0.01 0.50 0.32 -0.55 8.28 8.54 2jv2A3 THR 78 HA -0.01 0.14 0.91 -0.75 4.39 4.67 2jv2A3 THR 78 HB 0.01 -0.04 0.02 -0.04 4.32 4.28 2jv2A3 THR 78 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2jv2A3 LEU 79 H -0.02 0.15 0.17 -0.55 8.37 8.12 2jv2A3 LEU 79 HA -0.05 0.20 0.90 -0.75 4.35 4.64 2jv2A3 LEU 79 HB2 -0.04 -0.04 0.17 -0.04 1.64 1.70 2jv2A3 LEU 79 HB3 -0.06 0.09 0.04 -0.04 1.64 1.68 2jv2A3 LEU 79 HG -0.06 -0.08 -0.17 -0.04 1.64 1.28 2jv2A3 LEU 79 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 2jv2A3 LEU 79 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.66 2jv2A3 VAL 80 H -0.02 0.56 0.37 -0.55 8.24 8.60 2jv2A3 VAL 80 HA -0.01 0.05 0.70 -0.75 4.13 4.11 2jv2A3 VAL 80 HB -0.00 0.06 0.10 -0.04 2.12 2.24 2jv2A3 VAL 80 HG13 0.01 0.01 -0.18 -0.04 0.97 0.76 2jv2A3 VAL 80 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 2jv2A3 THR 81 H -0.03 0.05 0.10 -0.55 8.28 7.85 2jv2A3 THR 81 HA -0.09 0.18 0.58 -0.75 4.39 4.31 2jv2A3 THR 81 HB -0.35 -0.00 -0.01 -0.04 4.32 3.92 2jv2A3 THR 81 HG23 -0.10 0.01 -0.25 -0.04 1.22 0.84 2jv2A3 HIS 82 H -0.03 0.05 0.14 -0.55 8.41 8.02 2jv2A3 HIS 82 HA 0.00 0.20 0.78 -0.75 4.63 4.86 2jv2A3 HIS 82 HB2 0.00 -0.07 0.21 -0.04 3.26 3.37 2jv2A3 HIS 82 HB3 0.00 0.10 0.05 -0.04 3.20 3.31 2jv2A3 HIS 82 HD2 0.00 0.08 -0.04 -0.04 6.97 6.97 2jv2A3 HIS 82 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 2jv2A3 PRO 83 HA 0.04 0.09 0.20 -0.51 4.44 4.26 2jv2A3 PRO 83 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 2jv2A3 PRO 83 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 2jv2A3 PRO 83 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 2jv2A3 PRO 83 HG3 0.03 0.06 -0.02 -0.04 2.03 2.05 2jv2A3 PRO 83 HD2 0.09 0.07 0.16 -0.04 3.68 3.95 2jv2A3 PRO 83 HD3 0.07 0.42 0.20 -0.04 3.65 4.30