============================================================================= 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 73.157 3.997 13.256 -99.200 -91.000 PHE 52 1.000 66.216 0.104 9.450 -99.200 -91.000 TYR 58 0.840 64.586 2.623 -9.050 -99.200 -91.000 HIS 75 0.900 58.432 12.324 1.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv2A12 GLU 8 H -0.00 0.05 0.08 -0.55 8.60 8.19 2jv2A12 GLU 8 HA -0.00 -0.11 0.19 -0.75 4.29 3.61 2jv2A12 GLU 8 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2jv2A12 GLU 8 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.95 2jv2A12 GLU 8 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2jv2A12 GLU 8 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2jv2A12 GLY 9 H -0.00 0.06 -0.01 -0.55 8.43 7.94 2jv2A12 GLY 9 HA2 -0.00 0.20 0.77 -0.51 4.01 4.46 2jv2A12 GLY 9 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.83 2jv2A12 VAL 10 H 0.00 0.09 0.13 -0.55 8.24 7.91 2jv2A12 VAL 10 HA 0.00 0.12 0.62 -0.75 4.13 4.12 2jv2A12 VAL 10 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2jv2A12 VAL 10 HG13 0.00 0.05 0.01 -0.04 0.97 0.99 2jv2A12 VAL 10 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91 2jv2A12 ILE 11 H 0.00 0.10 0.14 -0.55 8.25 7.94 2jv2A12 ILE 11 HA 0.00 0.05 0.46 -0.75 4.18 3.93 2jv2A12 ILE 11 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2jv2A12 ILE 11 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 2jv2A12 ILE 11 HG13 0.01 0.02 0.02 -0.04 1.21 1.21 2jv2A12 ILE 11 HG23 0.01 0.02 -0.15 -0.04 0.93 0.76 2jv2A12 ILE 11 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2jv2A12 MET 12 H -0.00 0.11 0.15 -0.55 8.47 8.18 2jv2A12 MET 12 HA 0.01 0.10 0.75 -0.75 4.52 4.63 2jv2A12 MET 12 HB2 0.00 0.08 0.10 -0.04 2.15 2.29 2jv2A12 MET 12 HB3 -0.00 -0.01 0.12 -0.04 2.03 2.10 2jv2A12 MET 12 HG2 -0.01 -0.08 0.21 -0.04 2.63 2.71 2jv2A12 MET 12 HG3 -0.01 0.03 0.07 -0.04 2.56 2.61 2jv2A12 MET 12 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 2jv2A12 SER 13 H 0.01 0.13 0.13 -0.55 8.46 8.19 2jv2A12 SER 13 HA 0.04 0.18 0.70 -0.75 4.49 4.66 2jv2A12 SER 13 HB2 0.04 0.15 0.19 -0.04 3.95 4.29 2jv2A12 SER 13 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2jv2A12 GLU 14 H 0.09 0.62 0.35 -0.55 8.60 9.11 2jv2A12 GLU 14 HA 0.04 0.31 0.88 -0.75 4.29 4.77 2jv2A12 GLU 14 HB2 0.08 -0.03 -0.04 -0.04 2.09 2.07 2jv2A12 GLU 14 HB3 0.08 -0.04 -0.09 -0.04 1.99 1.91 2jv2A12 GLU 14 HG2 0.03 0.02 0.04 -0.04 2.34 2.38 2jv2A12 GLU 14 HG3 0.02 0.11 -0.52 -0.04 2.34 1.91 2jv2A12 LEU 15 H 0.03 0.56 0.31 -0.55 8.37 8.73 2jv2A12 LEU 15 HA 0.02 0.16 0.94 -0.75 4.35 4.72 2jv2A12 LEU 15 HB2 0.01 0.02 -0.12 -0.04 1.64 1.50 2jv2A12 LEU 15 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.66 2jv2A12 LEU 15 HG -0.01 0.01 -0.30 -0.04 1.64 1.31 2jv2A12 LEU 15 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 2jv2A12 LEU 15 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.65 2jv2A12 LYS 16 H 0.02 0.54 0.23 -0.55 8.42 8.65 2jv2A12 LYS 16 HA 0.03 0.19 0.94 -0.75 4.32 4.73 2jv2A12 LYS 16 HB2 0.04 0.06 0.20 -0.04 1.87 2.13 2jv2A12 LYS 16 HB3 0.03 -0.00 0.02 -0.04 1.79 1.79 2jv2A12 LYS 16 HG2 0.09 -0.00 -0.06 -0.04 1.46 1.45 2jv2A12 LYS 16 HG3 0.05 0.04 -0.04 -0.04 1.46 1.47 2jv2A12 LYS 16 HD2 0.08 -0.05 -0.64 -0.04 1.69 1.04 2jv2A12 LYS 16 HD3 0.20 0.05 -0.19 -0.04 1.68 1.69 2jv2A12 LYS 16 HE2 0.10 0.01 -0.16 -0.04 2.99 2.91 2jv2A12 LYS 16 HE3 0.09 0.00 -0.11 -0.04 2.99 2.94 2jv2A12 LEU 17 H 0.01 0.55 0.35 -0.55 8.37 8.74 2jv2A12 LEU 17 HA 0.03 0.07 0.96 -0.75 4.35 4.66 2jv2A12 LEU 17 HB2 0.00 0.03 0.04 -0.04 1.64 1.67 2jv2A12 LEU 17 HB3 0.04 0.03 -0.03 -0.04 1.64 1.65 2jv2A12 LEU 17 HG -0.01 -0.08 -0.45 -0.04 1.64 1.05 2jv2A12 LEU 17 HD13 -0.10 0.00 -0.16 -0.04 0.93 0.64 2jv2A12 LEU 17 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 2jv2A12 LYS 18 H 0.08 0.54 0.32 -0.55 8.42 8.81 2jv2A12 LYS 18 HA 0.04 0.19 0.90 -0.75 4.32 4.69 2jv2A12 LYS 18 HB2 -0.01 -0.07 -0.11 -0.04 1.87 1.63 2jv2A12 LYS 18 HB3 0.00 -0.05 0.08 -0.04 1.79 1.78 2jv2A12 LYS 18 HG2 -0.04 0.15 -0.11 -0.04 1.46 1.42 2jv2A12 LYS 18 HG3 -0.04 0.15 0.17 -0.04 1.46 1.69 2jv2A12 LYS 18 HD2 -0.10 -0.07 -0.07 -0.04 1.69 1.41 2jv2A12 LYS 18 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.47 2jv2A12 LYS 18 HE2 -0.08 0.10 -0.00 -0.04 2.99 2.97 2jv2A12 LYS 18 HE3 -0.18 -0.04 -0.06 -0.04 2.99 2.66 2jv2A12 PRO 19 HA -0.26 0.05 0.71 -0.51 4.44 4.43 2jv2A12 PRO 19 HB2 -0.19 0.16 0.07 -0.04 2.28 2.29 2jv2A12 PRO 19 HB3 -0.13 -0.07 0.12 -0.04 2.02 1.90 2jv2A12 PRO 19 HG2 -0.05 0.06 0.20 -0.04 2.03 2.19 2jv2A12 PRO 19 HG3 -0.01 0.05 0.18 -0.04 2.03 2.21 2jv2A12 PRO 19 HD2 -0.01 0.18 0.32 -0.04 3.68 4.13 2jv2A12 PRO 19 HD3 0.08 0.05 0.18 -0.04 3.65 3.92 2jv2A12 LEU 20 H -0.27 0.43 0.36 -0.55 8.37 8.35 2jv2A12 LEU 20 HA -0.07 0.08 0.60 -0.75 4.35 4.20 2jv2A12 LEU 20 HB2 -0.14 0.03 0.22 -0.04 1.64 1.71 2jv2A12 LEU 20 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.49 2jv2A12 LEU 20 HG -0.06 -0.01 -0.08 -0.04 1.64 1.45 2jv2A12 LEU 20 HD13 -0.04 -0.04 -0.24 -0.04 0.93 0.57 2jv2A12 LEU 20 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2jv2A12 PRO 21 HA -0.07 0.08 0.63 -0.51 4.44 4.57 2jv2A12 PRO 21 HB2 -0.09 0.05 -0.11 -0.04 2.28 2.09 2jv2A12 PRO 21 HB3 -0.08 0.03 0.11 -0.04 2.02 2.03 2jv2A12 PRO 21 HG2 -0.19 0.03 0.02 -0.04 2.03 1.85 2jv2A12 PRO 21 HG3 -0.15 0.05 0.12 -0.04 2.03 2.01 2jv2A12 PRO 21 HD2 -0.28 0.06 0.31 -0.04 3.68 3.73 2jv2A12 PRO 21 HD3 -0.15 0.05 0.21 -0.04 3.65 3.71 2jv2A12 LYS 22 H -0.05 0.09 0.08 -0.55 8.42 7.98 2jv2A12 LYS 22 HA -0.05 0.15 0.45 -0.75 4.32 4.12 2jv2A12 LYS 22 HB2 -0.03 0.00 0.08 -0.04 1.87 1.89 2jv2A12 LYS 22 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 2jv2A12 LYS 22 HG2 -0.04 -0.05 0.18 -0.04 1.46 1.51 2jv2A12 LYS 22 HG3 -0.03 -0.00 0.13 -0.04 1.46 1.53 2jv2A12 LYS 22 HD2 -0.03 0.02 0.09 -0.04 1.69 1.74 2jv2A12 LYS 22 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.67 2jv2A12 LYS 22 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.97 2jv2A12 LYS 22 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 2jv2A12 VAL 23 H -0.07 0.46 0.17 -0.55 8.24 8.25 2jv2A12 VAL 23 HA -0.06 0.10 0.70 -0.75 4.13 4.12 2jv2A12 VAL 23 HB -0.08 0.02 -0.37 -0.04 2.12 1.65 2jv2A12 VAL 23 HG13 -0.13 0.04 -0.13 -0.04 0.97 0.71 2jv2A12 VAL 23 HG23 -0.11 -0.01 -0.15 -0.04 0.95 0.64 2jv2A12 GLU 24 H -0.06 0.17 0.08 -0.55 8.60 8.24 2jv2A12 GLU 24 HA -0.06 0.16 0.85 -0.75 4.29 4.49 2jv2A12 GLU 24 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.11 2jv2A12 GLU 24 HB3 -0.03 0.03 -0.05 -0.04 1.99 1.90 2jv2A12 GLU 24 HG2 -0.03 0.07 -0.11 -0.04 2.34 2.24 2jv2A12 GLU 24 HG3 -0.03 -0.06 -0.26 -0.04 2.34 1.95 2jv2A12 LEU 25 H -0.10 0.18 0.09 -0.55 8.37 7.99 2jv2A12 LEU 25 HA -0.43 0.13 0.60 -0.75 4.35 3.90 2jv2A12 LEU 25 HB2 -0.15 -0.01 0.12 -0.04 1.64 1.56 2jv2A12 LEU 25 HB3 -0.64 -0.03 0.02 -0.04 1.64 0.95 2jv2A12 LEU 25 HG -0.26 -0.01 -0.22 -0.04 1.64 1.11 2jv2A12 LEU 25 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2jv2A12 LEU 25 HD23 -1.45 0.01 -0.09 -0.04 0.89 -0.69 2jv2A12 PRO 26 HA 0.05 0.15 0.41 -0.51 4.44 4.54 2jv2A12 PRO 26 HB2 0.20 -0.15 0.05 -0.04 2.28 2.33 2jv2A12 PRO 26 HB3 0.09 0.08 0.15 -0.04 2.02 2.30 2jv2A12 PRO 26 HG2 0.18 0.03 0.10 -0.04 2.03 2.30 2jv2A12 PRO 26 HG3 0.06 0.10 0.10 -0.04 2.03 2.26 2jv2A12 PRO 26 HD2 0.19 0.02 0.21 -0.04 3.68 4.06 2jv2A12 PRO 26 HD3 -0.07 0.32 0.31 -0.04 3.65 4.17 2jv2A12 PRO 27 HA 0.07 0.12 0.25 -0.51 4.44 4.36 2jv2A12 PRO 27 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2jv2A12 PRO 27 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 2jv2A12 PRO 27 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2jv2A12 PRO 27 HG3 0.03 0.08 0.11 -0.04 2.03 2.22 2jv2A12 PRO 27 HD2 0.06 0.10 0.17 -0.04 3.68 3.96 2jv2A12 PRO 27 HD3 0.05 0.14 0.26 -0.04 3.65 4.06 2jv2A12 ASP 28 H 0.12 0.08 -0.55 -0.55 8.40 7.50 2jv2A12 ASP 28 HA 0.02 0.13 0.56 -0.75 4.63 4.57 2jv2A12 ASP 28 HB2 -0.05 0.03 0.03 -0.04 2.71 2.68 2jv2A12 ASP 28 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2jv2A12 PHE 29 H 0.34 0.39 -0.15 -0.55 8.34 8.37 2jv2A12 PHE 29 HA -0.00 0.03 0.32 -0.75 4.62 4.22 2jv2A12 PHE 29 HB2 0.02 0.25 0.06 -0.04 3.15 3.44 2jv2A12 PHE 29 HB3 0.01 0.01 -0.08 -0.04 3.06 2.96 2jv2A12 PHE 29 HD2 0.03 0.00 -0.01 -0.04 7.28 7.26 2jv2A12 PHE 29 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 2jv2A12 PHE 29 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 2jv2A12 VAL 30 H 0.14 0.23 -0.30 -0.55 8.24 7.76 2jv2A12 VAL 30 HA 0.03 0.02 0.16 -0.75 4.13 3.58 2jv2A12 VAL 30 HB 0.05 -0.00 0.04 -0.04 2.12 2.17 2jv2A12 VAL 30 HG13 0.04 -0.00 0.00 -0.04 0.97 0.96 2jv2A12 VAL 30 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2jv2A12 ASP 31 H 0.02 0.22 -0.43 -0.55 8.40 7.67 2jv2A12 ASP 31 HA -0.01 0.08 0.49 -0.75 4.63 4.44 2jv2A12 ASP 31 HB2 -0.02 0.15 0.14 -0.04 2.71 2.94 2jv2A12 ASP 31 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.66 2jv2A12 VAL 32 H -0.03 0.35 -0.11 -0.55 8.24 7.91 2jv2A12 VAL 32 HA -0.04 0.04 0.39 -0.75 4.13 3.76 2jv2A12 VAL 32 HB -0.10 0.08 0.16 -0.04 2.12 2.22 2jv2A12 VAL 32 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.79 2jv2A12 VAL 32 HG23 -0.12 0.05 0.04 -0.04 0.95 0.87 2jv2A12 ILE 33 H -0.01 0.58 -0.11 -0.55 8.25 8.15 2jv2A12 ILE 33 HA -0.05 0.02 0.39 -0.75 4.18 3.79 2jv2A12 ILE 33 HB -0.05 0.08 0.02 -0.04 1.89 1.90 2jv2A12 ILE 33 HG12 0.05 0.18 -0.03 -0.04 1.49 1.64 2jv2A12 ILE 33 HG13 -0.09 -0.04 -0.14 -0.04 1.21 0.90 2jv2A12 ILE 33 HG23 -0.19 -0.01 -0.15 -0.04 0.93 0.54 2jv2A12 ILE 33 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.69 2jv2A12 ARG 34 H -0.03 0.44 -0.26 -0.55 8.46 8.05 2jv2A12 ARG 34 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 2jv2A12 ARG 34 HB2 -0.02 0.11 0.16 -0.04 1.90 2.12 2jv2A12 ARG 34 HB3 -0.02 0.09 0.13 -0.04 1.80 1.97 2jv2A12 ARG 34 HG2 -0.01 -0.07 -0.20 -0.04 1.67 1.35 2jv2A12 ARG 34 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.55 2jv2A12 ARG 34 HD2 -0.01 0.24 0.07 -0.04 3.22 3.49 2jv2A12 ARG 34 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 2jv2A12 ILE 35 H -0.02 0.41 -0.28 -0.55 8.25 7.80 2jv2A12 ILE 35 HA -0.02 0.00 0.36 -0.75 4.18 3.77 2jv2A12 ILE 35 HB -0.03 0.10 0.15 -0.04 1.89 2.08 2jv2A12 ILE 35 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.38 2jv2A12 ILE 35 HG13 -0.02 0.13 0.11 -0.04 1.21 1.39 2jv2A12 ILE 35 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.79 2jv2A12 ILE 35 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2jv2A12 LYS 36 H -0.03 0.38 -0.19 -0.55 8.42 8.03 2jv2A12 LYS 36 HA -0.02 0.00 0.45 -0.75 4.32 4.00 2jv2A12 LYS 36 HB2 -0.03 0.11 0.17 -0.04 1.87 2.08 2jv2A12 LYS 36 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 2jv2A12 LYS 36 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 2jv2A12 LYS 36 HG3 -0.02 0.18 0.11 -0.04 1.46 1.69 2jv2A12 LYS 36 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2jv2A12 LYS 36 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 2jv2A12 LYS 36 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2jv2A12 LYS 36 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2jv2A12 LEU 37 H -0.03 0.39 -0.24 -0.55 8.37 7.95 2jv2A12 LEU 37 HA -0.02 0.02 0.22 -0.75 4.35 3.82 2jv2A12 LEU 37 HB2 -0.04 0.08 0.04 -0.04 1.64 1.68 2jv2A12 LEU 37 HB3 -0.03 -0.09 -0.07 -0.04 1.64 1.41 2jv2A12 LEU 37 HG -0.05 -0.00 -0.04 -0.04 1.64 1.51 2jv2A12 LEU 37 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 2jv2A12 LEU 37 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2jv2A12 GLN 38 H -0.02 0.39 -0.16 -0.55 8.47 8.14 2jv2A12 GLN 38 HA -0.01 -0.03 0.30 -0.75 4.36 3.87 2jv2A12 GLN 38 HB2 -0.01 -0.10 0.01 -0.04 2.15 2.02 2jv2A12 GLN 38 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 2jv2A12 GLN 38 HG2 -0.01 0.23 -0.02 -0.04 2.40 2.56 2jv2A12 GLN 38 HG3 -0.01 -0.06 -0.10 -0.04 2.39 2.18 2jv2A12 GLN 38 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.82 2jv2A12 GLN 38 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2jv2A12 GLY 39 H -0.01 0.45 0.27 -0.55 8.43 8.60 2jv2A12 GLY 39 HA2 -0.00 -0.08 0.40 -0.51 4.01 3.81 2jv2A12 GLY 39 HA3 -0.01 0.16 0.78 -0.51 4.01 4.44 2jv2A12 LYS 40 H -0.01 0.50 -0.24 -0.55 8.42 8.12 2jv2A12 LYS 40 HA -0.00 0.06 0.73 -0.75 4.32 4.35 2jv2A12 LYS 40 HB2 -0.01 0.17 0.11 -0.04 1.87 2.10 2jv2A12 LYS 40 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.77 2jv2A12 LYS 40 HG2 -0.00 -0.07 -0.00 -0.04 1.46 1.34 2jv2A12 LYS 40 HG3 -0.01 0.14 -0.06 -0.04 1.46 1.49 2jv2A12 LYS 40 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 2jv2A12 LYS 40 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.57 2jv2A12 LYS 40 HE2 -0.00 -0.08 0.01 -0.04 2.99 2.87 2jv2A12 LYS 40 HE3 -0.00 0.09 0.00 -0.04 2.99 3.04 2jv2A12 THR 41 H -0.00 0.12 0.17 -0.55 8.28 8.01 2jv2A12 THR 41 HA -0.00 0.20 0.80 -0.75 4.39 4.63 2jv2A12 THR 41 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 2jv2A12 THR 41 HG23 -0.00 0.01 -0.25 -0.04 1.22 0.93 2jv2A12 VAL 42 H -0.01 0.64 0.31 -0.55 8.24 8.64 2jv2A12 VAL 42 HA -0.01 0.15 0.86 -0.75 4.13 4.37 2jv2A12 VAL 42 HB -0.02 -0.03 -0.09 -0.04 2.12 1.94 2jv2A12 VAL 42 HG13 -0.01 0.03 -0.32 -0.04 0.97 0.63 2jv2A12 VAL 42 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2jv2A12 ARG 43 H -0.02 0.25 0.15 -0.55 8.46 8.29 2jv2A12 ARG 43 HA -0.04 0.09 0.78 -0.75 4.34 4.41 2jv2A12 ARG 43 HB2 -0.02 0.00 -0.13 -0.04 1.90 1.72 2jv2A12 ARG 43 HB3 -0.02 0.04 0.02 -0.04 1.80 1.80 2jv2A12 ARG 43 HG2 -0.03 0.10 0.01 -0.04 1.67 1.71 2jv2A12 ARG 43 HG3 -0.03 -0.06 0.13 -0.04 1.67 1.67 2jv2A12 ARG 43 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2jv2A12 ARG 43 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 2jv2A12 THR 44 H -0.06 0.09 0.14 -0.55 8.28 7.90 2jv2A12 THR 44 HA -0.05 0.02 0.12 -0.75 4.39 3.73 2jv2A12 THR 44 HB -0.06 0.03 0.11 -0.04 4.32 4.36 2jv2A12 THR 44 HG23 -0.06 0.03 -0.10 -0.04 1.22 1.05 2jv2A12 GLY 45 H -0.02 0.49 0.23 -0.55 8.43 8.58 2jv2A12 GLY 45 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 2jv2A12 GLY 45 HA3 -0.01 0.11 0.65 -0.51 4.01 4.25 2jv2A12 ASP 46 H -0.01 0.32 -0.23 -0.55 8.40 7.92 2jv2A12 ASP 46 HA 0.00 0.04 0.50 -0.75 4.63 4.41 2jv2A12 ASP 46 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.77 2jv2A12 ASP 46 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 2jv2A12 VAL 47 H 0.01 0.18 0.22 -0.55 8.24 8.11 2jv2A12 VAL 47 HA 0.04 0.21 0.95 -0.75 4.13 4.58 2jv2A12 VAL 47 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 2jv2A12 VAL 47 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2jv2A12 VAL 47 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 2jv2A12 ILE 48 H 0.08 0.55 0.30 -0.55 8.25 8.63 2jv2A12 ILE 48 HA 0.04 0.14 0.87 -0.75 4.18 4.47 2jv2A12 ILE 48 HB 0.04 0.05 0.03 -0.04 1.89 1.97 2jv2A12 ILE 48 HG12 0.02 0.01 -0.13 -0.04 1.49 1.35 2jv2A12 ILE 48 HG13 0.09 0.05 0.06 -0.04 1.21 1.37 2jv2A12 ILE 48 HG23 0.02 0.03 -0.23 -0.04 0.93 0.71 2jv2A12 ILE 48 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.64 2jv2A12 GLY 49 H 0.05 0.17 0.19 -0.55 8.43 8.30 2jv2A12 GLY 49 HA2 0.10 0.19 1.01 -0.51 4.01 4.80 2jv2A12 GLY 49 HA3 0.05 -0.01 0.30 -0.51 4.01 3.84 2jv2A12 ILE 50 H 0.16 0.57 0.32 -0.55 8.25 8.75 2jv2A12 ILE 50 HA 0.08 0.14 0.84 -0.75 4.18 4.50 2jv2A12 ILE 50 HB 0.34 -0.00 0.05 -0.04 1.89 2.24 2jv2A12 ILE 50 HG12 0.05 0.07 -0.13 -0.04 1.49 1.44 2jv2A12 ILE 50 HG13 0.17 -0.09 -0.65 -0.04 1.21 0.60 2jv2A12 ILE 50 HG23 0.09 0.01 -0.17 -0.04 0.93 0.83 2jv2A12 ILE 50 HD13 -0.13 -0.00 -0.13 -0.04 0.88 0.58 2jv2A12 SER 51 H 0.06 0.18 0.10 -0.55 8.46 8.25 2jv2A12 SER 51 HA 0.05 0.16 0.76 -0.75 4.49 4.72 2jv2A12 SER 51 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 2jv2A12 SER 51 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 2jv2A12 ILE 52 H 0.07 0.66 0.22 -0.55 8.25 8.66 2jv2A12 ILE 52 HA 0.07 0.13 0.86 -0.75 4.18 4.49 2jv2A12 ILE 52 HB 0.16 0.07 0.06 -0.04 1.89 2.14 2jv2A12 ILE 52 HG12 0.15 0.04 -0.18 -0.04 1.49 1.45 2jv2A12 ILE 52 HG13 0.16 -0.10 -0.79 -0.04 1.21 0.44 2jv2A12 ILE 52 HG23 0.25 -0.01 -0.09 -0.04 0.93 1.05 2jv2A12 ILE 52 HD13 0.35 0.00 -0.11 -0.04 0.88 1.07 2jv2A12 LEU 53 H 0.04 0.20 0.10 -0.55 8.37 8.16 2jv2A12 LEU 53 HA 0.03 0.04 0.30 -0.75 4.35 3.96 2jv2A12 LEU 53 HB2 0.08 0.16 -0.32 -0.04 1.64 1.52 2jv2A12 LEU 53 HB3 0.05 0.03 0.15 -0.04 1.64 1.82 2jv2A12 LEU 53 HG 0.06 -0.08 -0.06 -0.04 1.64 1.51 2jv2A12 LEU 53 HD13 0.13 0.01 -0.07 -0.04 0.93 0.97 2jv2A12 LEU 53 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 2jv2A12 GLY 54 H 0.03 -0.00 -0.50 -0.55 8.43 7.41 2jv2A12 GLY 54 HA2 0.02 -0.03 0.18 -0.51 4.01 3.68 2jv2A12 GLY 54 HA3 0.02 0.11 0.43 -0.51 4.01 4.05 2jv2A12 LYS 55 H 0.04 0.31 -0.24 -0.55 8.42 7.97 2jv2A12 LYS 55 HA 0.01 0.12 0.84 -0.75 4.32 4.54 2jv2A12 LYS 55 HB2 0.04 0.13 0.04 -0.04 1.87 2.05 2jv2A12 LYS 55 HB3 0.01 -0.00 -0.05 -0.04 1.79 1.70 2jv2A12 LYS 55 HG2 0.01 0.02 -0.08 -0.04 1.46 1.38 2jv2A12 LYS 55 HG3 0.03 0.11 -0.55 -0.04 1.46 1.00 2jv2A12 LYS 55 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.59 2jv2A12 LYS 55 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2jv2A12 LYS 55 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2jv2A12 LYS 55 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2jv2A12 GLU 56 H 0.00 0.15 0.11 -0.55 8.60 8.32 2jv2A12 GLU 56 HA 0.02 0.09 0.61 -0.75 4.29 4.26 2jv2A12 GLU 56 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 2jv2A12 GLU 56 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 2jv2A12 GLU 56 HG2 -0.01 0.01 -0.26 -0.04 2.34 2.05 2jv2A12 GLU 56 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 2jv2A12 VAL 57 H 0.02 0.52 0.35 -0.55 8.24 8.58 2jv2A12 VAL 57 HA -0.14 0.13 0.86 -0.75 4.13 4.23 2jv2A12 VAL 57 HB -0.07 0.03 -0.10 -0.04 2.12 1.94 2jv2A12 VAL 57 HG13 0.20 0.02 0.09 -0.04 0.97 1.24 2jv2A12 VAL 57 HG23 -0.70 -0.01 -0.06 -0.04 0.95 0.13 2jv2A12 LYS 58 H -0.20 0.16 0.17 -0.55 8.42 7.99 2jv2A12 LYS 58 HA -0.03 0.15 0.88 -0.75 4.32 4.56 2jv2A12 LYS 58 HB2 -0.11 -0.04 0.17 -0.04 1.87 1.85 2jv2A12 LYS 58 HB3 -0.05 0.06 -0.01 -0.04 1.79 1.75 2jv2A12 LYS 58 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.34 2jv2A12 LYS 58 HG3 -0.06 -0.05 -0.13 -0.04 1.46 1.18 2jv2A12 LYS 58 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.58 2jv2A12 LYS 58 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.59 2jv2A12 LYS 58 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2jv2A12 LYS 58 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2jv2A12 PHE 59 H 0.13 0.58 0.34 -0.55 8.34 8.85 2jv2A12 PHE 59 HA -0.01 0.15 0.99 -0.75 4.62 4.99 2jv2A12 PHE 59 HB2 -0.00 0.07 0.11 -0.04 3.15 3.29 2jv2A12 PHE 59 HB3 -0.01 0.01 -0.09 -0.04 3.06 2.94 2jv2A12 PHE 59 HD2 -0.00 0.04 -0.17 -0.04 7.28 7.10 2jv2A12 PHE 59 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.23 2jv2A12 PHE 59 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.14 2jv2A12 LYS 60 H 0.10 0.51 0.28 -0.55 8.42 8.75 2jv2A12 LYS 60 HA 0.05 0.20 0.98 -0.75 4.32 4.79 2jv2A12 LYS 60 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 2jv2A12 LYS 60 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2jv2A12 LYS 60 HG2 0.01 0.06 -0.17 -0.04 1.46 1.32 2jv2A12 LYS 60 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 2jv2A12 LYS 60 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2jv2A12 LYS 60 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.52 2jv2A12 LYS 60 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 2jv2A12 LYS 60 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2jv2A12 VAL 61 H 0.02 0.59 0.19 -0.55 8.24 8.48 2jv2A12 VAL 61 HA 0.01 0.07 0.70 -0.75 4.13 4.16 2jv2A12 VAL 61 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 2jv2A12 VAL 61 HG13 -0.03 -0.02 -0.36 -0.04 0.97 0.52 2jv2A12 VAL 61 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2jv2A12 VAL 62 H -0.00 0.48 0.36 -0.55 8.24 8.53 2jv2A12 VAL 62 HA -0.01 0.07 0.38 -0.75 4.13 3.80 2jv2A12 VAL 62 HB -0.00 0.11 0.05 -0.04 2.12 2.23 2jv2A12 VAL 62 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 2jv2A12 VAL 62 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 2jv2A12 GLN 63 H -0.05 0.33 0.10 -0.55 8.47 8.31 2jv2A12 GLN 63 HA -0.16 0.03 0.54 -0.75 4.36 4.02 2jv2A12 GLN 63 HB2 -0.09 0.12 -0.37 -0.04 2.15 1.77 2jv2A12 GLN 63 HB3 -0.12 -0.06 -0.04 -0.04 2.02 1.76 2jv2A12 GLN 63 HG2 -1.21 0.02 -0.23 -0.04 2.40 0.94 2jv2A12 GLN 63 HG3 -0.38 -0.01 0.10 -0.04 2.39 2.06 2jv2A12 GLN 63 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 2jv2A12 GLN 63 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 2jv2A12 ALA 64 H -0.21 0.10 0.11 -0.55 8.40 7.85 2jv2A12 ALA 64 HA -0.08 0.18 0.88 -0.75 4.34 4.57 2jv2A12 ALA 64 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.25 2jv2A12 TYR 65 H 0.06 0.54 0.19 -0.55 8.29 8.53 2jv2A12 TYR 65 HA 0.00 0.06 0.83 -0.75 4.56 4.70 2jv2A12 TYR 65 HB2 0.00 0.09 0.12 -0.04 3.06 3.24 2jv2A12 TYR 65 HB3 0.00 0.02 0.02 -0.04 2.98 2.98 2jv2A12 TYR 65 HD2 0.00 -0.00 -0.05 -0.04 7.15 7.05 2jv2A12 TYR 65 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2jv2A12 PRO 66 HA 0.15 0.06 0.37 -0.51 4.44 4.51 2jv2A12 PRO 66 HB2 0.04 0.15 -0.05 -0.04 2.28 2.39 2jv2A12 PRO 66 HB3 0.08 -0.01 0.10 -0.04 2.02 2.14 2jv2A12 PRO 66 HG2 0.03 0.10 -0.03 -0.04 2.03 2.09 2jv2A12 PRO 66 HG3 0.04 0.00 0.04 -0.04 2.03 2.07 2jv2A12 PRO 66 HD2 0.05 0.08 0.49 -0.04 3.68 4.27 2jv2A12 PRO 66 HD3 0.07 0.07 -0.01 -0.04 3.65 3.73 2jv2A12 SER 67 H 0.01 0.11 0.12 -0.55 8.46 8.15 2jv2A12 SER 67 HA -0.02 0.06 0.69 -0.75 4.49 4.46 2jv2A12 SER 67 HB2 -0.04 0.00 0.19 -0.04 3.95 4.06 2jv2A12 SER 67 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 2jv2A12 PRO 68 HA -0.02 0.09 0.50 -0.51 4.44 4.50 2jv2A12 PRO 68 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.15 2jv2A12 PRO 68 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.94 2jv2A12 PRO 68 HG2 -0.00 0.03 0.00 -0.04 2.03 2.01 2jv2A12 PRO 68 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 2jv2A12 PRO 68 HD2 -0.00 0.14 0.51 -0.04 3.68 4.29 2jv2A12 PRO 68 HD3 -0.01 0.04 -0.04 -0.04 3.65 3.60 2jv2A12 LEU 69 H -0.01 0.41 0.29 -0.55 8.37 8.51 2jv2A12 LEU 69 HA 0.01 0.10 0.58 -0.75 4.35 4.29 2jv2A12 LEU 69 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2jv2A12 LEU 69 HB3 0.02 0.31 -0.16 -0.04 1.64 1.77 2jv2A12 LEU 69 HG -0.00 -0.07 0.07 -0.04 1.64 1.60 2jv2A12 LEU 69 HD13 0.01 -0.02 -0.42 -0.04 0.93 0.46 2jv2A12 LEU 69 HD23 0.03 0.02 -0.29 -0.04 0.89 0.61 2jv2A12 ARG 70 H 0.00 0.13 0.09 -0.55 8.46 8.14 2jv2A12 ARG 70 HA -0.00 0.23 0.80 -0.75 4.34 4.61 2jv2A12 ARG 70 HB2 0.00 -0.05 0.08 -0.04 1.90 1.88 2jv2A12 ARG 70 HB3 -0.00 0.03 -0.13 -0.04 1.80 1.66 2jv2A12 ARG 70 HG2 -0.00 0.15 -0.30 -0.04 1.67 1.47 2jv2A12 ARG 70 HG3 -0.00 -0.08 -0.21 -0.04 1.67 1.33 2jv2A12 ARG 70 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 2jv2A12 ARG 70 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 2jv2A12 VAL 71 H -0.01 0.52 0.18 -0.55 8.24 8.38 2jv2A12 VAL 71 HA -0.00 0.05 0.49 -0.75 4.13 3.91 2jv2A12 VAL 71 HB -0.01 0.00 0.03 -0.04 2.12 2.10 2jv2A12 VAL 71 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2jv2A12 VAL 71 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2jv2A12 GLU 72 H -0.00 0.17 0.21 -0.55 8.60 8.43 2jv2A12 GLU 72 HA -0.00 0.21 0.83 -0.75 4.29 4.57 2jv2A12 GLU 72 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 2jv2A12 GLU 72 HB3 -0.00 -0.08 0.16 -0.04 1.99 2.03 2jv2A12 GLU 72 HG2 -0.00 0.09 -0.20 -0.04 2.34 2.19 2jv2A12 GLU 72 HG3 0.00 0.14 -0.49 -0.04 2.34 1.95 2jv2A12 ASP 73 H -0.00 0.16 0.15 -0.55 8.40 8.16 2jv2A12 ASP 73 HA -0.00 0.15 0.55 -0.75 4.63 4.57 2jv2A12 ASP 73 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 2jv2A12 ASP 73 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 2jv2A12 ARG 74 H -0.00 -0.03 -0.19 -0.55 8.46 7.69 2jv2A12 ARG 74 HA 0.00 0.12 0.46 -0.75 4.34 4.17 2jv2A12 ARG 74 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 2jv2A12 ARG 74 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2jv2A12 ARG 74 HG2 0.00 0.05 -0.03 -0.04 1.67 1.65 2jv2A12 ARG 74 HG3 -0.00 -0.09 -0.01 -0.04 1.67 1.52 2jv2A12 ARG 74 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 2jv2A12 ARG 74 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2jv2A12 THR 75 H 0.00 -0.08 -0.31 -0.55 8.28 7.34 2jv2A12 THR 75 HA 0.01 0.19 0.64 -0.75 4.39 4.47 2jv2A12 THR 75 HB 0.00 0.00 0.14 -0.04 4.32 4.43 2jv2A12 THR 75 HG23 0.01 0.04 -0.34 -0.04 1.22 0.89 2jv2A12 LYS 76 H 0.01 0.44 0.31 -0.55 8.42 8.62 2jv2A12 LYS 76 HA 0.01 0.11 0.65 -0.75 4.32 4.33 2jv2A12 LYS 76 HB2 0.01 0.01 0.15 -0.04 1.87 2.01 2jv2A12 LYS 76 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 2jv2A12 LYS 76 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2jv2A12 LYS 76 HG3 0.01 0.13 0.01 -0.04 1.46 1.56 2jv2A12 LYS 76 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2jv2A12 LYS 76 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2jv2A12 LYS 76 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 2jv2A12 LYS 76 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2jv2A12 ILE 77 H 0.01 0.20 0.18 -0.55 8.25 8.08 2jv2A12 ILE 77 HA 0.01 0.21 1.02 -0.75 4.18 4.67 2jv2A12 ILE 77 HB -0.01 -0.02 0.09 -0.04 1.89 1.92 2jv2A12 ILE 77 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 2jv2A12 ILE 77 HG13 -0.00 0.01 -0.58 -0.04 1.21 0.60 2jv2A12 ILE 77 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.76 2jv2A12 ILE 77 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 2jv2A12 THR 78 H 0.02 0.52 0.34 -0.55 8.28 8.60 2jv2A12 THR 78 HA 0.01 0.14 0.90 -0.75 4.39 4.69 2jv2A12 THR 78 HB 0.03 -0.02 0.01 -0.04 4.32 4.29 2jv2A12 THR 78 HG23 0.02 0.03 -0.03 -0.04 1.22 1.19 2jv2A12 LEU 79 H 0.02 0.14 0.17 -0.55 8.37 8.15 2jv2A12 LEU 79 HA 0.02 0.23 0.91 -0.75 4.35 4.76 2jv2A12 LEU 79 HB2 0.01 -0.03 0.18 -0.04 1.64 1.76 2jv2A12 LEU 79 HB3 0.02 0.08 0.04 -0.04 1.64 1.73 2jv2A12 LEU 79 HG 0.02 -0.08 -0.16 -0.04 1.64 1.38 2jv2A12 LEU 79 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2jv2A12 LEU 79 HD23 0.05 0.02 -0.06 -0.04 0.89 0.87 2jv2A12 VAL 80 H 0.00 0.55 0.34 -0.55 8.24 8.58 2jv2A12 VAL 80 HA -0.01 0.06 0.66 -0.75 4.13 4.09 2jv2A12 VAL 80 HB -0.04 0.04 0.08 -0.04 2.12 2.16 2jv2A12 VAL 80 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.73 2jv2A12 VAL 80 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2jv2A12 THR 81 H -0.03 0.23 0.23 -0.55 8.28 8.16 2jv2A12 THR 81 HA -0.11 0.15 0.53 -0.75 4.39 4.21 2jv2A12 THR 81 HB -0.01 -0.03 -0.02 -0.04 4.32 4.23 2jv2A12 THR 81 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 2jv2A12 HIS 82 H 0.03 0.19 0.04 -0.55 8.41 8.12 2jv2A12 HIS 82 HA 0.00 0.20 0.87 -0.75 4.63 4.95 2jv2A12 HIS 82 HB2 0.00 0.00 0.15 -0.04 3.26 3.38 2jv2A12 HIS 82 HB3 0.00 -0.00 0.08 -0.04 3.20 3.23 2jv2A12 HIS 82 HD2 0.01 0.13 -0.04 -0.04 6.97 7.02 2jv2A12 HIS 82 HE1 0.01 0.00 -0.05 -0.04 7.75 7.66 2jv2A12 PRO 83 HA 0.03 0.11 0.27 -0.51 4.44 4.35 2jv2A12 PRO 83 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 2jv2A12 PRO 83 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2jv2A12 PRO 83 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2jv2A12 PRO 83 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 2jv2A12 PRO 83 HD2 0.10 0.13 0.18 -0.04 3.68 4.05 2jv2A12 PRO 83 HD3 0.07 0.15 -0.13 -0.04 3.65 3.70