============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 15.526 2.049 7.287 -99.200 -91.000 HIS 4 0.900 7.683 -0.549 10.515 -99.200 -91.000 PHE 8 1.000 0.107 -8.704 4.864 -99.200 -91.000 TYR 30 0.840 -0.294 8.501 1.388 -99.200 -91.000 HIS 32 0.900 -3.789 9.878 3.785 -99.200 -91.000 TRP 39 1.040 -14.382 8.364 -5.283 -99.200 -91.000 TRP6 39 1.020 -14.919 6.170 -4.603 -99.200 -91.000 TYR 43 0.840 -0.863 0.396 -6.677 -99.200 -91.000 TYR 46 0.840 -16.239 -4.086 -4.414 -99.200 -91.000 TYR 49 0.840 -8.643 1.423 1.125 -99.200 -91.000 PHE 66 1.000 3.567 -4.140 -5.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv8A10 MET 1 HA -0.08 -0.07 0.23 -0.75 4.52 3.84 2jv8A10 MET 1 HB2 -0.20 -0.05 0.06 -0.04 2.15 1.92 2jv8A10 MET 1 HB3 -0.09 0.01 0.08 -0.04 2.03 1.99 2jv8A10 MET 1 HG2 -0.04 -0.00 0.02 -0.04 2.63 2.56 2jv8A10 MET 1 HG3 -0.06 -0.02 -0.21 -0.04 2.56 2.23 2jv8A10 MET 1 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2jv8A10 THR 2 H -0.14 0.06 0.16 -0.55 8.28 7.81 2jv8A10 THR 2 HA -0.01 0.22 0.83 -0.75 4.39 4.68 2jv8A10 THR 2 HB 0.05 0.00 0.09 -0.04 4.32 4.42 2jv8A10 THR 2 HG23 0.03 -0.02 0.08 -0.04 1.22 1.27 2jv8A10 HIS 3 H -0.28 0.05 0.13 -0.55 8.41 7.76 2jv8A10 HIS 3 HA 0.03 0.49 1.26 -0.75 4.63 5.66 2jv8A10 HIS 3 HB2 0.00 0.03 -0.06 -0.04 3.26 3.20 2jv8A10 HIS 3 HB3 0.01 -0.03 -0.10 -0.04 3.20 3.04 2jv8A10 HIS 3 HD2 -0.01 -0.03 -0.24 -0.04 6.97 6.64 2jv8A10 HIS 3 HE1 0.00 0.03 0.01 -0.04 7.75 7.74 2jv8A10 HIS 4 H 0.17 0.59 0.32 -0.55 8.41 8.95 2jv8A10 HIS 4 HA 0.04 0.17 0.94 -0.75 4.63 5.02 2jv8A10 HIS 4 HB2 0.00 0.03 0.02 -0.04 3.26 3.28 2jv8A10 HIS 4 HB3 0.01 -0.07 0.16 -0.04 3.20 3.26 2jv8A10 HIS 4 HD2 -0.01 -0.06 -0.15 -0.04 6.97 6.71 2jv8A10 HIS 4 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2jv8A10 THR 5 H -0.08 0.20 0.12 -0.55 8.28 7.97 2jv8A10 THR 5 HA -0.16 0.48 1.11 -0.75 4.39 5.07 2jv8A10 THR 5 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 2jv8A10 THR 5 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.05 2jv8A10 GLU 6 H -0.16 0.49 0.32 -0.55 8.60 8.70 2jv8A10 GLU 6 HA -0.09 0.11 0.70 -0.75 4.29 4.26 2jv8A10 GLU 6 HB2 -0.31 0.04 -0.29 -0.04 2.09 1.49 2jv8A10 GLU 6 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.85 2jv8A10 GLU 6 HG2 0.07 0.02 -0.16 -0.04 2.34 2.23 2jv8A10 GLU 6 HG3 0.06 0.03 0.07 -0.04 2.34 2.46 2jv8A10 VAL 7 H 0.02 0.19 0.13 -0.55 8.24 8.02 2jv8A10 VAL 7 HA 0.04 0.45 1.08 -0.75 4.13 4.95 2jv8A10 VAL 7 HB 0.01 -0.02 0.13 -0.04 2.12 2.21 2jv8A10 VAL 7 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 2jv8A10 VAL 7 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.77 2jv8A10 PHE 8 H 0.15 0.85 0.26 -0.55 8.34 9.05 2jv8A10 PHE 8 HA -0.00 0.14 0.95 -0.75 4.62 4.95 2jv8A10 PHE 8 HB2 -0.01 -0.03 -0.07 -0.04 3.15 3.00 2jv8A10 PHE 8 HB3 -0.01 0.03 0.14 -0.04 3.06 3.18 2jv8A10 PHE 8 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.17 2jv8A10 PHE 8 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.30 2jv8A10 PHE 8 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 2jv8A10 GLU 9 H -0.23 0.22 0.10 -0.55 8.60 8.14 2jv8A10 GLU 9 HA -0.16 0.05 0.32 -0.75 4.29 3.76 2jv8A10 GLU 9 HB2 -0.18 0.17 -0.14 -0.04 2.09 1.90 2jv8A10 GLU 9 HB3 -0.13 0.08 0.21 -0.04 1.99 2.11 2jv8A10 GLU 9 HG2 -0.97 -0.11 -0.10 -0.04 2.34 1.11 2jv8A10 GLU 9 HG3 -0.42 0.07 -0.05 -0.04 2.34 1.90 2jv8A10 GLY 10 H -0.02 0.04 -0.39 -0.55 8.43 7.51 2jv8A10 GLY 10 HA2 0.00 -0.01 0.24 -0.51 4.01 3.73 2jv8A10 GLY 10 HA3 0.00 0.19 0.77 -0.51 4.01 4.46 2jv8A10 GLY 11 H 0.07 0.47 -0.51 -0.55 8.43 7.91 2jv8A10 GLY 11 HA2 0.10 0.23 0.76 -0.51 4.01 4.58 2jv8A10 GLY 11 HA3 0.13 0.12 0.34 -0.51 4.01 4.09 2jv8A10 THR 12 H 0.07 0.22 0.22 -0.55 8.28 8.23 2jv8A10 THR 12 HA 0.01 0.20 0.87 -0.75 4.39 4.72 2jv8A10 THR 12 HB 0.01 -0.12 0.20 -0.04 4.32 4.37 2jv8A10 THR 12 HG23 -0.02 -0.00 -0.16 -0.04 1.22 0.99 2jv8A10 ILE 13 H -0.02 0.92 0.45 -0.55 8.25 9.05 2jv8A10 ILE 13 HA -0.06 0.16 1.01 -0.75 4.18 4.52 2jv8A10 ILE 13 HB -0.06 -0.04 0.20 -0.04 1.89 1.96 2jv8A10 ILE 13 HG12 -0.10 0.04 -0.12 -0.04 1.49 1.28 2jv8A10 ILE 13 HG13 -0.01 0.03 -0.13 -0.04 1.21 1.07 2jv8A10 ILE 13 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 2jv8A10 ILE 13 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 2jv8A10 ASP 14 H -0.05 0.85 0.42 -0.55 8.40 9.07 2jv8A10 ASP 14 HA -0.04 0.28 1.04 -0.75 4.63 5.17 2jv8A10 ASP 14 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 2jv8A10 ASP 14 HB3 -0.03 -0.01 -0.08 -0.04 2.70 2.53 2jv8A10 ILE 15 H 0.05 0.65 0.30 -0.55 8.25 8.69 2jv8A10 ILE 15 HA 0.03 0.37 1.11 -0.75 4.18 4.94 2jv8A10 ILE 15 HB 0.15 -0.10 0.17 -0.04 1.89 2.07 2jv8A10 ILE 15 HG12 0.04 0.05 -0.14 -0.04 1.49 1.40 2jv8A10 ILE 15 HG13 0.10 0.03 -0.24 -0.04 1.21 1.06 2jv8A10 ILE 15 HG23 0.04 -0.02 -0.29 -0.04 0.93 0.62 2jv8A10 ILE 15 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 2jv8A10 GLU 16 H 0.02 0.86 0.23 -0.55 8.60 9.16 2jv8A10 GLU 16 HA 0.06 0.23 0.95 -0.75 4.29 4.78 2jv8A10 GLU 16 HB2 0.01 -0.07 0.21 -0.04 2.09 2.20 2jv8A10 GLU 16 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2jv8A10 GLU 16 HG2 0.03 0.01 -0.10 -0.04 2.34 2.24 2jv8A10 GLU 16 HG3 0.01 0.01 -0.21 -0.04 2.34 2.11 2jv8A10 ASP 17 H 0.04 0.97 0.40 -0.55 8.40 9.27 2jv8A10 ASP 17 HA 0.01 0.13 0.43 -0.75 4.63 4.45 2jv8A10 ASP 17 HB2 0.02 0.00 0.01 -0.04 2.71 2.70 2jv8A10 ASP 17 HB3 0.01 0.02 -0.02 -0.04 2.70 2.68 2jv8A10 ASP 18 H 0.02 0.12 -0.42 -0.55 8.40 7.57 2jv8A10 ASP 18 HA 0.00 -0.02 0.20 -0.75 4.63 4.06 2jv8A10 ASP 18 HB2 -0.01 -0.03 -0.17 -0.04 2.71 2.47 2jv8A10 ASP 18 HB3 0.00 0.31 -0.16 -0.04 2.70 2.81 2jv8A10 THR 19 H 0.02 0.34 -0.72 -0.55 8.28 7.38 2jv8A10 THR 19 HA 0.04 0.17 0.93 -0.75 4.39 4.77 2jv8A10 THR 19 HB 0.05 -0.05 -0.02 -0.04 4.32 4.26 2jv8A10 THR 19 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2jv8A10 SER 20 H 0.02 0.46 0.20 -0.55 8.46 8.59 2jv8A10 SER 20 HA -0.03 0.04 0.38 -0.75 4.49 4.13 2jv8A10 SER 20 HB2 -0.01 0.04 0.15 -0.04 3.95 4.10 2jv8A10 SER 20 HB3 -0.00 -0.15 0.23 -0.04 3.93 3.97 2jv8A10 LEU 21 H -0.08 0.20 0.31 -0.55 8.37 8.25 2jv8A10 LEU 21 HA -0.02 0.16 0.97 -0.75 4.35 4.71 2jv8A10 LEU 21 HB2 0.12 0.08 0.15 -0.04 1.64 1.96 2jv8A10 LEU 21 HB3 -0.09 0.06 0.29 -0.04 1.64 1.86 2jv8A10 LEU 21 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 2jv8A10 LEU 21 HD13 -0.13 0.00 -0.19 -0.04 0.93 0.57 2jv8A10 LEU 21 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 2jv8A10 THR 22 H -0.05 0.73 0.37 -0.55 8.28 8.79 2jv8A10 THR 22 HA -0.09 0.21 0.91 -0.75 4.39 4.65 2jv8A10 THR 22 HB -0.04 -0.11 -0.25 -0.04 4.32 3.88 2jv8A10 THR 22 HG23 -0.04 -0.01 -0.34 -0.04 1.22 0.79 2jv8A10 ILE 23 H -0.12 0.97 0.23 -0.55 8.25 8.79 2jv8A10 ILE 23 HA -0.09 0.26 1.14 -0.75 4.18 4.74 2jv8A10 ILE 23 HB -0.59 0.03 0.13 -0.04 1.89 1.42 2jv8A10 ILE 23 HG12 -0.19 0.00 -0.03 -0.04 1.49 1.23 2jv8A10 ILE 23 HG13 -0.25 -0.09 -0.38 -0.04 1.21 0.45 2jv8A10 ILE 23 HG23 -0.23 0.01 -0.11 -0.04 0.93 0.55 2jv8A10 ILE 23 HD13 -0.39 -0.01 -0.02 -0.04 0.88 0.42 2jv8A10 ASN 24 H 0.02 0.74 0.32 -0.55 8.53 9.05 2jv8A10 ASN 24 HA 0.06 0.01 0.40 -0.75 4.76 4.47 2jv8A10 ASN 24 HB2 0.39 0.18 -0.02 -0.04 2.88 3.39 2jv8A10 ASN 24 HB3 0.12 0.02 0.27 -0.04 2.79 3.15 2jv8A10 ASN 24 HD21 0.09 0.03 0.08 -0.04 7.03 7.19 2jv8A10 ASN 24 HD22 0.14 0.26 0.05 -0.04 7.74 8.15 2jv8A10 GLY 25 H 0.02 0.03 -0.66 -0.55 8.43 7.27 2jv8A10 GLY 25 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.67 2jv8A10 GLY 25 HA3 0.02 0.23 0.79 -0.51 4.01 4.54 2jv8A10 LYS 26 H 0.10 0.49 -0.32 -0.55 8.42 8.14 2jv8A10 LYS 26 HA 0.05 0.08 0.62 -0.75 4.32 4.31 2jv8A10 LYS 26 HB2 0.21 0.04 0.05 -0.04 1.87 2.13 2jv8A10 LYS 26 HB3 0.24 0.02 0.08 -0.04 1.79 2.09 2jv8A10 LYS 26 HG2 0.09 -0.03 0.05 -0.04 1.46 1.53 2jv8A10 LYS 26 HG3 0.20 -0.01 0.00 -0.04 1.46 1.61 2jv8A10 LYS 26 HD2 0.16 -0.03 -0.11 -0.04 1.69 1.67 2jv8A10 LYS 26 HD3 0.06 0.07 -0.01 -0.04 1.68 1.75 2jv8A10 LYS 26 HE2 0.10 -0.05 0.04 -0.04 2.99 3.04 2jv8A10 LYS 26 HE3 0.21 -0.03 0.01 -0.04 2.99 3.13 2jv8A10 GLU 27 H -0.00 0.13 0.21 -0.55 8.60 8.39 2jv8A10 GLU 27 HA -0.08 0.13 0.68 -0.75 4.29 4.27 2jv8A10 GLU 27 HB2 -0.06 -0.03 -0.00 -0.04 2.09 1.96 2jv8A10 GLU 27 HB3 -0.08 0.04 0.07 -0.04 1.99 1.99 2jv8A10 GLU 27 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 2jv8A10 GLU 27 HG3 -0.02 0.04 0.07 -0.04 2.34 2.39 2jv8A10 ILE 28 H -0.16 0.84 0.38 -0.55 8.25 8.76 2jv8A10 ILE 28 HA -0.26 0.15 0.94 -0.75 4.18 4.25 2jv8A10 ILE 28 HB -0.19 -0.04 0.08 -0.04 1.89 1.70 2jv8A10 ILE 28 HG12 -0.31 0.01 -0.15 -0.04 1.49 1.00 2jv8A10 ILE 28 HG13 -0.39 -0.03 -0.09 -0.04 1.21 0.65 2jv8A10 ILE 28 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 2jv8A10 ILE 28 HD13 -0.78 0.04 -0.12 -0.04 0.88 -0.02 2jv8A10 SER 29 H -0.07 0.22 0.13 -0.55 8.46 8.20 2jv8A10 SER 29 HA -0.30 0.10 0.78 -0.75 4.49 4.31 2jv8A10 SER 29 HB2 0.03 0.00 0.19 -0.04 3.95 4.13 2jv8A10 SER 29 HB3 -0.05 0.04 0.06 -0.04 3.93 3.93 2jv8A10 TYR 30 H -0.75 0.18 0.19 -0.55 8.29 7.36 2jv8A10 TYR 30 HA 0.07 0.16 0.82 -0.75 4.56 4.86 2jv8A10 TYR 30 HB2 0.20 -0.01 -0.07 -0.04 3.06 3.14 2jv8A10 TYR 30 HB3 0.03 0.02 0.00 -0.04 2.98 2.99 2jv8A10 TYR 30 HD2 -0.09 -0.06 -0.13 -0.04 7.15 6.83 2jv8A10 TYR 30 HE2 -0.17 0.02 0.06 -0.04 6.85 6.71 2jv8A10 VAL 31 H 0.27 0.15 -0.02 -0.55 8.24 8.10 2jv8A10 VAL 31 HA 0.17 0.17 0.88 -0.75 4.13 4.59 2jv8A10 VAL 31 HB 0.04 -0.04 0.05 -0.04 2.12 2.13 2jv8A10 VAL 31 HG13 0.03 0.04 -0.12 -0.04 0.97 0.87 2jv8A10 VAL 31 HG23 0.09 0.02 -0.29 -0.04 0.95 0.73 2jv8A10 HIS 32 H 0.31 0.30 -0.06 -0.55 8.41 8.42 2jv8A10 HIS 32 HA -0.02 0.21 0.98 -0.75 4.63 5.04 2jv8A10 HIS 32 HB2 0.12 0.02 0.09 -0.04 3.26 3.45 2jv8A10 HIS 32 HB3 -0.03 0.04 0.03 -0.04 3.20 3.20 2jv8A10 HIS 32 HD2 -0.09 -0.13 -0.47 -0.04 6.97 6.24 2jv8A10 HIS 32 HE1 -0.25 -0.01 0.01 -0.04 7.75 7.45 2jv8A10 ASP 33 H -0.05 0.28 -0.03 -0.55 8.40 8.06 2jv8A10 ASP 33 HA -0.02 0.05 0.29 -0.75 4.63 4.19 2jv8A10 ASP 33 HB2 0.01 -0.02 -0.14 -0.04 2.71 2.51 2jv8A10 ASP 33 HB3 0.05 0.26 0.04 -0.04 2.70 3.00 2jv8A10 ALA 34 H 0.07 0.07 -1.21 -0.55 8.40 6.78 2jv8A10 ALA 34 HA 0.04 0.07 0.54 -0.75 4.34 4.24 2jv8A10 ALA 34 HB3 0.06 0.02 0.06 -0.04 1.41 1.50 2jv8A10 VAL 35 H 0.02 0.30 0.23 -0.55 8.24 8.24 2jv8A10 VAL 35 HA 0.03 0.14 0.28 -0.75 4.13 3.81 2jv8A10 VAL 35 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 2jv8A10 VAL 35 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 2jv8A10 VAL 35 HG23 0.01 0.05 0.02 -0.04 0.95 0.99 2jv8A10 LYS 36 H 0.03 -0.01 -0.14 -0.55 8.42 7.75 2jv8A10 LYS 36 HA 0.04 0.13 0.36 -0.75 4.32 4.10 2jv8A10 LYS 36 HB2 0.03 -0.04 -0.00 -0.04 1.87 1.82 2jv8A10 LYS 36 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 2jv8A10 LYS 36 HG2 0.03 0.04 0.00 -0.04 1.46 1.49 2jv8A10 LYS 36 HG3 0.03 -0.08 0.04 -0.04 1.46 1.40 2jv8A10 LYS 36 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2jv8A10 LYS 36 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2jv8A10 LYS 36 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2jv8A10 LYS 36 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2jv8A10 ASN 37 H 0.05 0.07 -0.77 -0.55 8.53 7.34 2jv8A10 ASN 37 HA 0.05 0.08 0.45 -0.75 4.76 4.58 2jv8A10 ASN 37 HB2 0.06 0.23 0.05 -0.04 2.88 3.18 2jv8A10 ASN 37 HB3 0.06 -0.24 0.17 -0.04 2.79 2.74 2jv8A10 ASN 37 HD21 0.05 0.05 0.01 -0.04 7.03 7.10 2jv8A10 ASN 37 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.72 2jv8A10 LYS 38 H 0.08 0.04 0.08 -0.55 8.42 8.06 2jv8A10 LYS 38 HA 0.12 0.14 0.52 -0.75 4.32 4.35 2jv8A10 LYS 38 HB2 0.09 -0.00 0.11 -0.04 1.87 2.02 2jv8A10 LYS 38 HB3 0.12 0.18 0.06 -0.04 1.79 2.11 2jv8A10 LYS 38 HG2 0.18 -0.26 0.17 -0.04 1.46 1.52 2jv8A10 LYS 38 HG3 0.11 0.05 0.10 -0.04 1.46 1.68 2jv8A10 LYS 38 HD2 0.08 0.02 0.02 -0.04 1.69 1.76 2jv8A10 LYS 38 HD3 0.11 0.05 -0.00 -0.04 1.68 1.81 2jv8A10 LYS 38 HE2 0.06 0.02 -0.00 -0.04 2.99 3.03 2jv8A10 LYS 38 HE3 0.11 -0.04 0.03 -0.04 2.99 3.04 2jv8A10 TRP 39 H 0.29 0.09 0.17 -0.55 7.97 7.98 2jv8A10 TRP 39 HA 0.03 0.16 0.42 -0.75 4.62 4.48 2jv8A10 TRP 39 HB2 0.02 0.02 0.12 -0.04 3.23 3.36 2jv8A10 TRP 39 HB3 0.03 -0.04 0.08 -0.04 3.23 3.26 2jv8A10 TRP 39 HD1 0.01 0.04 0.03 -0.04 7.22 7.26 2jv8A10 TRP 39 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 2jv8A10 TRP 39 HE3 0.04 -0.03 -0.15 -0.04 7.59 7.41 2jv8A10 TRP 39 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2jv8A10 TRP 39 HZ3 0.05 0.01 -0.06 -0.04 7.13 7.09 2jv8A10 TRP 39 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2jv8A10 SER 40 H 0.22 0.08 -0.07 -0.55 8.46 8.14 2jv8A10 SER 40 HA -0.07 0.24 0.68 -0.75 4.49 4.58 2jv8A10 SER 40 HB2 0.14 -0.10 0.16 -0.04 3.95 4.11 2jv8A10 SER 40 HB3 -0.04 0.16 -0.13 -0.04 3.93 3.89 2jv8A10 SER 41 H 0.20 0.23 0.14 -0.55 8.46 8.48 2jv8A10 SER 41 HA 0.17 0.24 0.51 -0.75 4.49 4.66 2jv8A10 SER 41 HB2 0.19 -0.01 0.05 -0.04 3.95 4.14 2jv8A10 SER 41 HB3 0.16 0.06 0.13 -0.04 3.93 4.25 2jv8A10 ARG 42 H 0.18 -0.00 -0.54 -0.55 8.46 7.54 2jv8A10 ARG 42 HA 0.13 0.05 0.27 -0.75 4.34 4.04 2jv8A10 ARG 42 HB2 -0.01 0.02 0.00 -0.04 1.90 1.87 2jv8A10 ARG 42 HB3 0.08 -0.03 -0.06 -0.04 1.80 1.75 2jv8A10 ARG 42 HG2 0.12 0.02 -0.48 -0.04 1.67 1.29 2jv8A10 ARG 42 HG3 -0.08 0.06 0.04 -0.04 1.67 1.66 2jv8A10 ARG 42 HD2 -0.10 -0.01 -0.04 -0.04 3.22 3.03 2jv8A10 ARG 42 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.12 2jv8A10 TYR 43 H 0.30 0.87 -0.03 -0.55 8.29 8.89 2jv8A10 TYR 43 HA 0.06 0.07 0.43 -0.75 4.56 4.36 2jv8A10 TYR 43 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.02 2jv8A10 TYR 43 HB3 -0.01 -0.01 -0.00 -0.04 2.98 2.91 2jv8A10 TYR 43 HD2 0.07 0.17 0.12 -0.04 7.15 7.47 2jv8A10 TYR 43 HE2 0.15 -0.02 0.04 -0.04 6.85 6.98 2jv8A10 LEU 44 H 0.15 -0.10 -0.50 -0.55 8.37 7.37 2jv8A10 LEU 44 HA 0.03 0.22 0.60 -0.75 4.35 4.45 2jv8A10 LEU 44 HB2 0.03 -0.10 -0.03 -0.04 1.64 1.50 2jv8A10 LEU 44 HB3 -0.11 0.05 -0.02 -0.04 1.64 1.51 2jv8A10 LEU 44 HG -0.87 -0.04 -0.08 -0.04 1.64 0.60 2jv8A10 LEU 44 HD13 -0.14 0.06 -0.33 -0.04 0.93 0.48 2jv8A10 LEU 44 HD23 -0.12 -0.05 -0.13 -0.04 0.89 0.55 2jv8A10 PRO 45 HA 0.15 0.14 0.41 -0.51 4.44 4.64 2jv8A10 PRO 45 HB2 -0.13 -0.04 -0.04 -0.04 2.28 2.02 2jv8A10 PRO 45 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2jv8A10 PRO 45 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2jv8A10 PRO 45 HG3 0.03 0.13 0.06 -0.04 2.03 2.20 2jv8A10 PRO 45 HD2 0.02 0.03 0.09 -0.04 3.68 3.77 2jv8A10 PRO 45 HD3 0.02 0.26 0.18 -0.04 3.65 4.07 2jv8A10 TYR 46 H 0.01 0.14 0.07 -0.55 8.29 7.96 2jv8A10 TYR 46 HA 0.18 0.17 0.37 -0.75 4.56 4.52 2jv8A10 TYR 46 HB2 0.13 0.01 0.19 -0.04 3.06 3.35 2jv8A10 TYR 46 HB3 0.12 0.02 0.09 -0.04 2.98 3.16 2jv8A10 TYR 46 HD2 0.07 -0.00 0.08 -0.04 7.15 7.26 2jv8A10 TYR 46 HE2 0.04 0.01 0.01 -0.04 6.85 6.87 2jv8A10 THR 47 H 0.10 0.39 -0.74 -0.55 8.28 7.48 2jv8A10 THR 47 HA 0.00 0.18 0.80 -0.75 4.39 4.62 2jv8A10 THR 47 HB 0.14 0.02 -0.18 -0.04 4.32 4.25 2jv8A10 THR 47 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 2jv8A10 GLN 48 H -0.01 0.15 0.10 -0.55 8.47 8.16 2jv8A10 GLN 48 HA -0.37 0.20 0.89 -0.75 4.36 4.32 2jv8A10 GLN 48 HB2 -0.13 -0.00 -0.02 -0.04 2.15 1.96 2jv8A10 GLN 48 HB3 -0.09 0.06 -0.02 -0.04 2.02 1.93 2jv8A10 GLN 48 HG2 -0.02 -0.04 0.15 -0.04 2.40 2.46 2jv8A10 GLN 48 HG3 -0.03 -0.03 0.06 -0.04 2.39 2.34 2jv8A10 GLN 48 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.82 2jv8A10 GLN 48 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 2jv8A10 TYR 49 H -0.75 0.30 0.09 -0.55 8.29 7.38 2jv8A10 TYR 49 HA -0.04 0.09 0.87 -0.75 4.56 4.72 2jv8A10 TYR 49 HB2 -0.04 -0.01 -0.11 -0.04 3.06 2.86 2jv8A10 TYR 49 HB3 -0.03 0.07 -0.16 -0.04 2.98 2.81 2jv8A10 TYR 49 HD2 -0.03 -0.03 -0.23 -0.04 7.15 6.82 2jv8A10 TYR 49 HE2 0.00 0.06 -0.03 -0.04 6.85 6.84 2jv8A10 ASP 50 H 0.03 0.11 0.12 -0.55 8.40 8.11 2jv8A10 ASP 50 HA -0.04 0.27 0.88 -0.75 4.63 4.99 2jv8A10 ASP 50 HB2 -0.06 0.03 -0.03 -0.04 2.71 2.61 2jv8A10 ASP 50 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.65 2jv8A10 SER 51 H 0.03 -0.02 0.08 -0.55 8.46 8.01 2jv8A10 SER 51 HA -0.01 0.16 0.59 -0.75 4.49 4.48 2jv8A10 SER 51 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 2jv8A10 SER 51 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 2jv8A10 LEU 52 H -0.02 0.24 0.21 -0.55 8.37 8.26 2jv8A10 LEU 52 HA -0.02 0.15 0.34 -0.75 4.35 4.07 2jv8A10 LEU 52 HB2 -0.04 0.10 0.15 -0.04 1.64 1.80 2jv8A10 LEU 52 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.63 2jv8A10 LEU 52 HG -0.12 0.11 0.01 -0.04 1.64 1.59 2jv8A10 LEU 52 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.66 2jv8A10 LEU 52 HD23 -0.16 0.00 0.02 -0.04 0.89 0.72 2jv8A10 LEU 53 H -0.04 0.11 -0.05 -0.55 8.37 7.84 2jv8A10 LEU 53 HA -0.06 0.14 0.39 -0.75 4.35 4.06 2jv8A10 LEU 53 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.60 2jv8A10 LEU 53 HB3 -0.05 0.06 -0.10 -0.04 1.64 1.51 2jv8A10 LEU 53 HG -0.02 0.05 -0.02 -0.04 1.64 1.61 2jv8A10 LEU 53 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2jv8A10 LEU 53 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2jv8A10 ASP 54 H -0.05 -0.01 -0.48 -0.55 8.40 7.31 2jv8A10 ASP 54 HA -0.12 0.10 0.37 -0.75 4.63 4.23 2jv8A10 ASP 54 HB2 -0.03 -0.10 0.07 -0.04 2.71 2.61 2jv8A10 ASP 54 HB3 -0.02 0.09 -0.02 -0.04 2.70 2.72 2jv8A10 LEU 55 H -0.08 0.46 -0.29 -0.55 8.37 7.92 2jv8A10 LEU 55 HA -0.33 0.03 0.33 -0.75 4.35 3.63 2jv8A10 LEU 55 HB2 -0.03 0.06 0.01 -0.04 1.64 1.63 2jv8A10 LEU 55 HB3 -0.07 0.17 0.12 -0.04 1.64 1.81 2jv8A10 LEU 55 HG -0.44 -0.04 -0.04 -0.04 1.64 1.08 2jv8A10 LEU 55 HD13 0.17 0.00 -0.05 -0.04 0.93 1.01 2jv8A10 LEU 55 HD23 -0.09 0.00 -0.31 -0.04 0.89 0.45 2jv8A10 ALA 56 H -0.13 0.50 -0.18 -0.55 8.40 8.03 2jv8A10 ALA 56 HA -0.20 0.04 0.30 -0.75 4.34 3.73 2jv8A10 ALA 56 HB3 -0.13 0.02 0.04 -0.04 1.41 1.30 2jv8A10 ARG 57 H -0.28 0.53 -0.24 -0.55 8.46 7.92 2jv8A10 ARG 57 HA -0.74 0.03 0.41 -0.75 4.34 3.30 2jv8A10 ARG 57 HB2 -0.46 0.06 0.11 -0.04 1.90 1.57 2jv8A10 ARG 57 HB3 -1.55 -0.03 -0.02 -0.04 1.80 0.16 2jv8A10 ARG 57 HG2 -0.85 -0.04 -0.03 -0.04 1.67 0.71 2jv8A10 ARG 57 HG3 -0.35 0.17 0.04 -0.04 1.67 1.49 2jv8A10 ARG 57 HD2 -0.19 -0.04 -0.12 -0.04 3.22 2.83 2jv8A10 ARG 57 HD3 -0.26 -0.00 -0.05 -0.04 3.22 2.86 2jv8A10 ALA 58 H -0.25 0.56 -0.25 -0.55 8.40 7.91 2jv8A10 ALA 58 HA -0.08 -0.01 0.33 -0.75 4.34 3.84 2jv8A10 ALA 58 HB3 -0.17 0.03 0.05 -0.04 1.41 1.28 2jv8A10 ILE 59 H -0.19 0.40 -0.44 -0.55 8.25 7.46 2jv8A10 ILE 59 HA -0.03 0.09 0.33 -0.75 4.18 3.81 2jv8A10 ILE 59 HB -0.28 0.16 0.11 -0.04 1.89 1.84 2jv8A10 ILE 59 HG12 -0.12 -0.07 -0.11 -0.04 1.49 1.15 2jv8A10 ILE 59 HG13 -0.21 0.34 0.01 -0.04 1.21 1.31 2jv8A10 ILE 59 HG23 -0.34 -0.01 -0.13 -0.04 0.93 0.41 2jv8A10 ILE 59 HD13 -0.34 -0.03 -0.09 -0.04 0.88 0.38 2jv8A10 ILE 60 H -0.11 0.33 -0.13 -0.55 8.25 7.80 2jv8A10 ILE 60 HA 0.17 0.02 0.33 -0.75 4.18 3.95 2jv8A10 ILE 60 HB 0.31 0.03 0.08 -0.04 1.89 2.26 2jv8A10 ILE 60 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 2jv8A10 ILE 60 HG13 -0.12 0.10 0.06 -0.04 1.21 1.20 2jv8A10 ILE 60 HG23 0.25 0.04 -0.19 -0.04 0.93 0.99 2jv8A10 ILE 60 HD13 0.06 -0.04 -0.12 -0.04 0.88 0.74 2jv8A10 ARG 61 H 0.11 0.55 -0.25 -0.55 8.46 8.32 2jv8A10 ARG 61 HA 0.24 -0.02 0.31 -0.75 4.34 4.12 2jv8A10 ARG 61 HB2 0.34 -0.03 0.00 -0.04 1.90 2.17 2jv8A10 ARG 61 HB3 0.07 0.09 0.16 -0.04 1.80 2.08 2jv8A10 ARG 61 HG2 0.09 0.04 -0.26 -0.04 1.67 1.50 2jv8A10 ARG 61 HG3 0.16 -0.06 -0.02 -0.04 1.67 1.70 2jv8A10 ARG 61 HD2 0.08 -0.06 -0.08 -0.04 3.22 3.13 2jv8A10 ARG 61 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 2jv8A10 ASP 62 H 0.07 0.49 -0.27 -0.55 8.40 8.14 2jv8A10 ASP 62 HA 0.07 0.11 0.66 -0.75 4.63 4.71 2jv8A10 ASP 62 HB2 0.04 0.19 0.11 -0.04 2.71 3.01 2jv8A10 ASP 62 HB3 0.06 -0.05 0.13 -0.04 2.70 2.80 2jv8A10 THR 63 H 0.13 0.38 -0.24 -0.55 8.28 8.01 2jv8A10 THR 63 HA 0.11 0.12 1.00 -0.75 4.39 4.87 2jv8A10 THR 63 HB 0.23 -0.17 0.06 -0.04 4.32 4.40 2jv8A10 THR 63 HG23 0.24 0.01 -0.05 -0.04 1.22 1.38 2jv8A10 VAL 64 H 0.06 0.16 0.13 -0.55 8.24 8.04 2jv8A10 VAL 64 HA 0.05 0.19 0.32 -0.75 4.13 3.94 2jv8A10 VAL 64 HB 0.02 0.04 0.06 -0.04 2.12 2.20 2jv8A10 VAL 64 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 2jv8A10 VAL 64 HG23 0.01 0.00 0.02 -0.04 0.95 0.93 2jv8A10 GLU 65 H -0.01 0.03 -0.14 -0.55 8.60 7.93 2jv8A10 GLU 65 HA -0.07 0.15 0.28 -0.75 4.29 3.89 2jv8A10 GLU 65 HB2 -0.19 -0.04 0.06 -0.04 2.09 1.87 2jv8A10 GLU 65 HB3 -0.30 0.04 0.02 -0.04 1.99 1.71 2jv8A10 GLU 65 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.20 2jv8A10 GLU 65 HG3 -0.10 -0.00 0.02 -0.04 2.34 2.22 2jv8A10 PHE 66 H 0.10 0.17 -0.45 -0.55 8.34 7.61 2jv8A10 PHE 66 HA 0.02 0.13 0.74 -0.75 4.62 4.76 2jv8A10 PHE 66 HB2 0.04 0.15 -0.01 -0.04 3.15 3.30 2jv8A10 PHE 66 HB3 0.03 -0.10 0.02 -0.04 3.06 2.96 2jv8A10 PHE 66 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 2jv8A10 PHE 66 HE2 0.09 0.06 -0.02 -0.04 7.38 7.47 2jv8A10 PHE 66 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 2jv8A10 SER 67 H 0.11 0.18 -0.30 -0.55 8.46 7.90 2jv8A10 SER 67 HA 0.09 0.02 0.62 -0.75 4.49 4.46 2jv8A10 SER 67 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 2jv8A10 SER 67 HB3 0.03 0.05 0.11 -0.04 3.93 4.07 2jv8A10 GLY 68 H 0.03 0.26 0.20 -0.55 8.43 8.38 2jv8A10 GLY 68 HA2 0.01 0.14 0.56 -0.51 4.01 4.21 2jv8A10 GLY 68 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 2jv8A10 VAL 69 H 0.00 0.09 0.08 -0.55 8.24 7.86 2jv8A10 VAL 69 HA -0.00 -0.02 0.31 -0.75 4.13 3.66 2jv8A10 VAL 69 HB -0.01 0.24 0.07 -0.04 2.12 2.38 2jv8A10 VAL 69 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2jv8A10 VAL 69 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.78 2jv8A10 LYS 70 H -0.00 0.13 -0.03 -0.55 8.42 7.96 2jv8A10 LYS 70 HA -0.00 0.19 0.87 -0.75 4.32 4.62 2jv8A10 LYS 70 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.92 2jv8A10 LYS 70 HB3 -0.00 -0.00 0.11 -0.04 1.79 1.85 2jv8A10 LYS 70 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.37 2jv8A10 LYS 70 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2jv8A10 LYS 70 HD2 -0.00 0.13 -0.53 -0.04 1.69 1.25 2jv8A10 LYS 70 HD3 -0.00 -0.00 -0.17 -0.04 1.68 1.46 2jv8A10 LYS 70 HE2 -0.00 -0.10 -0.06 -0.04 2.99 2.79 2jv8A10 LYS 70 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 2jv8A10 GLU 71 H -0.01 0.23 -0.14 -0.55 8.60 8.13 2jv8A10 GLU 71 HA -0.01 -0.04 0.32 -0.75 4.29 3.81 2jv8A10 GLU 71 HB2 -0.00 -0.02 -0.05 -0.04 2.09 1.98 2jv8A10 GLU 71 HB3 -0.00 0.20 0.13 -0.04 1.99 2.27 2jv8A10 GLU 71 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 2jv8A10 GLU 71 HG3 -0.00 -0.01 -0.13 -0.04 2.34 2.15 2jv8A10 GLY 72 H -0.01 0.14 -0.07 -0.55 8.43 7.95 2jv8A10 GLY 72 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.87 2jv8A10 GLY 72 HA3 -0.00 0.12 0.28 -0.51 4.01 3.90 2jv8A10 SER 73 H -0.00 0.13 0.02 -0.55 8.46 8.06 2jv8A10 SER 73 HA -0.00 0.24 0.66 -0.75 4.49 4.62 2jv8A10 SER 73 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 2jv8A10 SER 73 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99