============================================================================= 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 13.287 1.759 6.197 -99.200 -91.000 HIS 4 0.900 6.453 -0.192 10.385 -99.200 -91.000 PHE 8 1.000 0.514 -8.579 4.888 -99.200 -91.000 TYR 30 0.840 -3.388 6.397 1.167 -99.200 -91.000 HIS 32 0.900 1.613 12.314 0.752 -99.200 -91.000 TRP 39 1.040 -10.976 12.096 -7.681 -99.200 -91.000 TRP6 39 1.020 -13.068 11.863 -8.752 -99.200 -91.000 TYR 43 0.840 -0.638 1.135 -6.176 -99.200 -91.000 TYR 46 0.840 -15.956 2.183 -6.393 -99.200 -91.000 TYR 49 0.840 -7.863 2.007 2.146 -99.200 -91.000 PHE 66 1.000 2.305 -3.697 -5.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv8A16 MET 1 HA 0.04 -0.11 0.25 -0.75 4.52 3.94 2jv8A16 MET 1 HB2 0.06 -0.07 0.05 -0.04 2.15 2.15 2jv8A16 MET 1 HB3 0.03 0.02 0.08 -0.04 2.03 2.12 2jv8A16 MET 1 HG2 0.03 -0.00 0.06 -0.04 2.63 2.67 2jv8A16 MET 1 HG3 0.04 -0.00 -0.08 -0.04 2.56 2.48 2jv8A16 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.09 2jv8A16 THR 2 H 0.05 0.11 0.14 -0.55 8.28 8.03 2jv8A16 THR 2 HA 0.04 0.26 0.76 -0.75 4.39 4.70 2jv8A16 THR 2 HB 0.04 -0.23 0.24 -0.04 4.32 4.33 2jv8A16 THR 2 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 2jv8A16 HIS 3 H 0.14 0.04 -0.08 -0.55 8.41 7.96 2jv8A16 HIS 3 HA 0.04 0.23 0.85 -0.75 4.63 4.99 2jv8A16 HIS 3 HB2 0.01 -0.07 0.07 -0.04 3.26 3.24 2jv8A16 HIS 3 HB3 0.01 0.01 0.14 -0.04 3.20 3.31 2jv8A16 HIS 3 HD2 0.02 0.02 -0.25 -0.04 6.97 6.71 2jv8A16 HIS 3 HE1 -0.00 -0.00 -0.09 -0.04 7.75 7.61 2jv8A16 HIS 4 H 0.05 0.83 0.39 -0.55 8.41 9.14 2jv8A16 HIS 4 HA -0.12 0.13 0.83 -0.75 4.63 4.72 2jv8A16 HIS 4 HB2 -0.05 0.02 0.00 -0.04 3.26 3.19 2jv8A16 HIS 4 HB3 -0.07 -0.05 0.17 -0.04 3.20 3.22 2jv8A16 HIS 4 HD2 -0.07 -0.06 -0.21 -0.04 6.97 6.59 2jv8A16 HIS 4 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.62 2jv8A16 THR 5 H -0.45 0.24 0.19 -0.55 8.28 7.71 2jv8A16 THR 5 HA -0.31 0.45 1.11 -0.75 4.39 4.88 2jv8A16 THR 5 HB -0.19 -0.02 0.02 -0.04 4.32 4.08 2jv8A16 THR 5 HG23 -0.08 0.01 0.01 -0.04 1.22 1.11 2jv8A16 GLU 6 H -0.14 0.44 0.33 -0.55 8.60 8.69 2jv8A16 GLU 6 HA -0.09 0.09 0.44 -0.75 4.29 3.98 2jv8A16 GLU 6 HB2 0.01 0.01 0.04 -0.04 2.09 2.10 2jv8A16 GLU 6 HB3 -0.16 0.14 -0.02 -0.04 1.99 1.91 2jv8A16 GLU 6 HG2 -0.08 -0.01 -0.19 -0.04 2.34 2.03 2jv8A16 GLU 6 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.13 2jv8A16 VAL 7 H 0.01 0.19 0.13 -0.55 8.24 8.02 2jv8A16 VAL 7 HA 0.05 0.35 1.04 -0.75 4.13 4.81 2jv8A16 VAL 7 HB 0.01 -0.00 0.16 -0.04 2.12 2.25 2jv8A16 VAL 7 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 2jv8A16 VAL 7 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 2jv8A16 PHE 8 H 0.16 0.78 0.22 -0.55 8.34 8.95 2jv8A16 PHE 8 HA -0.00 0.16 0.97 -0.75 4.62 5.00 2jv8A16 PHE 8 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.02 2jv8A16 PHE 8 HB3 0.00 0.03 0.12 -0.04 3.06 3.17 2jv8A16 PHE 8 HD2 -0.00 -0.01 -0.10 -0.04 7.28 7.13 2jv8A16 PHE 8 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 2jv8A16 PHE 8 HZ 0.00 0.01 -0.05 -0.04 7.32 7.23 2jv8A16 GLU 9 H -0.28 0.25 0.10 -0.55 8.60 8.12 2jv8A16 GLU 9 HA -0.15 0.05 0.29 -0.75 4.29 3.72 2jv8A16 GLU 9 HB2 -0.05 0.17 -0.12 -0.04 2.09 2.05 2jv8A16 GLU 9 HB3 -0.09 0.03 0.14 -0.04 1.99 2.02 2jv8A16 GLU 9 HG2 -1.08 -0.07 -0.26 -0.04 2.34 0.88 2jv8A16 GLU 9 HG3 -0.27 0.09 -0.09 -0.04 2.34 2.03 2jv8A16 GLY 10 H -0.01 0.03 -0.58 -0.55 8.43 7.32 2jv8A16 GLY 10 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 2jv8A16 GLY 10 HA3 0.01 0.21 0.70 -0.51 4.01 4.42 2jv8A16 GLY 11 H 0.08 0.54 -0.33 -0.55 8.43 8.17 2jv8A16 GLY 11 HA2 0.08 0.10 1.02 -0.51 4.01 4.70 2jv8A16 GLY 11 HA3 0.13 0.18 0.27 -0.51 4.01 4.08 2jv8A16 THR 12 H 0.07 0.26 0.23 -0.55 8.28 8.29 2jv8A16 THR 12 HA 0.04 0.15 0.75 -0.75 4.39 4.58 2jv8A16 THR 12 HB 0.05 -0.11 0.16 -0.04 4.32 4.37 2jv8A16 THR 12 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 2jv8A16 ILE 13 H 0.02 0.62 0.42 -0.55 8.25 8.76 2jv8A16 ILE 13 HA 0.02 0.15 1.01 -0.75 4.18 4.62 2jv8A16 ILE 13 HB -0.01 -0.05 0.22 -0.04 1.89 2.01 2jv8A16 ILE 13 HG12 0.05 0.03 -0.11 -0.04 1.49 1.42 2jv8A16 ILE 13 HG13 -0.02 -0.05 -0.12 -0.04 1.21 0.98 2jv8A16 ILE 13 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 2jv8A16 ILE 13 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.66 2jv8A16 ASP 14 H 0.04 0.77 0.36 -0.55 8.40 9.02 2jv8A16 ASP 14 HA 0.03 0.21 1.00 -0.75 4.63 5.12 2jv8A16 ASP 14 HB2 0.09 -0.01 0.03 -0.04 2.71 2.78 2jv8A16 ASP 14 HB3 0.17 -0.04 -0.06 -0.04 2.70 2.73 2jv8A16 ILE 15 H 0.01 0.70 0.23 -0.55 8.25 8.64 2jv8A16 ILE 15 HA 0.07 0.47 1.15 -0.75 4.18 5.12 2jv8A16 ILE 15 HB 0.12 -0.04 0.15 -0.04 1.89 2.08 2jv8A16 ILE 15 HG12 0.02 0.05 -0.10 -0.04 1.49 1.41 2jv8A16 ILE 15 HG13 0.08 -0.04 -0.32 -0.04 1.21 0.90 2jv8A16 ILE 15 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.55 2jv8A16 ILE 15 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2jv8A16 GLU 16 H 0.08 0.56 0.21 -0.55 8.60 8.90 2jv8A16 GLU 16 HA 0.15 0.19 0.96 -0.75 4.29 4.83 2jv8A16 GLU 16 HB2 0.10 0.04 -0.07 -0.04 2.09 2.11 2jv8A16 GLU 16 HB3 0.06 -0.02 0.02 -0.04 1.99 2.01 2jv8A16 GLU 16 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 2jv8A16 GLU 16 HG3 0.04 0.00 -0.07 -0.04 2.34 2.27 2jv8A16 ASP 17 H 0.06 0.26 0.08 -0.55 8.40 8.26 2jv8A16 ASP 17 HA 0.02 0.07 0.39 -0.75 4.63 4.35 2jv8A16 ASP 17 HB2 0.02 -0.01 -0.10 -0.04 2.71 2.59 2jv8A16 ASP 17 HB3 0.02 0.04 -0.03 -0.04 2.70 2.69 2jv8A16 ASP 18 H 0.02 0.25 -0.45 -0.55 8.40 7.67 2jv8A16 ASP 18 HA -0.04 0.02 0.22 -0.75 4.63 4.08 2jv8A16 ASP 18 HB2 -0.02 -0.02 -0.16 -0.04 2.71 2.46 2jv8A16 ASP 18 HB3 -0.03 0.24 -0.00 -0.04 2.70 2.87 2jv8A16 THR 19 H -0.01 0.23 -0.69 -0.55 8.28 7.25 2jv8A16 THR 19 HA -0.11 0.14 0.91 -0.75 4.39 4.58 2jv8A16 THR 19 HB -0.15 -0.05 -0.06 -0.04 4.32 4.02 2jv8A16 THR 19 HG23 -0.11 -0.01 -0.11 -0.04 1.22 0.95 2jv8A16 SER 20 H 0.02 0.42 0.20 -0.55 8.46 8.54 2jv8A16 SER 20 HA 0.10 0.04 0.45 -0.75 4.49 4.32 2jv8A16 SER 20 HB2 0.06 -0.12 0.21 -0.04 3.95 4.06 2jv8A16 SER 20 HB3 0.07 0.04 0.00 -0.04 3.93 4.00 2jv8A16 LEU 21 H 0.10 0.17 0.27 -0.55 8.37 8.37 2jv8A16 LEU 21 HA 0.04 0.17 0.89 -0.75 4.35 4.69 2jv8A16 LEU 21 HB2 0.06 0.07 0.16 -0.04 1.64 1.88 2jv8A16 LEU 21 HB3 0.10 0.05 0.24 -0.04 1.64 1.99 2jv8A16 LEU 21 HG 0.04 -0.04 -0.00 -0.04 1.64 1.59 2jv8A16 LEU 21 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.75 2jv8A16 LEU 21 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 2jv8A16 THR 22 H 0.05 0.71 0.39 -0.55 8.28 8.88 2jv8A16 THR 22 HA 0.06 0.16 0.89 -0.75 4.39 4.75 2jv8A16 THR 22 HB 0.07 -0.09 -0.15 -0.04 4.32 4.11 2jv8A16 THR 22 HG23 0.06 0.01 -0.28 -0.04 1.22 0.96 2jv8A16 ILE 23 H 0.09 0.93 0.30 -0.55 8.25 9.02 2jv8A16 ILE 23 HA 0.07 0.23 1.10 -0.75 4.18 4.83 2jv8A16 ILE 23 HB 0.12 0.02 0.10 -0.04 1.89 2.09 2jv8A16 ILE 23 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.37 2jv8A16 ILE 23 HG13 -0.05 -0.12 -0.45 -0.04 1.21 0.55 2jv8A16 ILE 23 HG23 0.12 0.03 -0.06 -0.04 0.93 0.97 2jv8A16 ILE 23 HD13 -0.27 -0.00 0.00 -0.04 0.88 0.56 2jv8A16 ASN 24 H 0.09 0.65 0.33 -0.55 8.53 9.05 2jv8A16 ASN 24 HA 0.05 -0.03 0.38 -0.75 4.76 4.41 2jv8A16 ASN 24 HB2 0.13 0.13 -0.03 -0.04 2.88 3.06 2jv8A16 ASN 24 HB3 -0.02 0.14 0.11 -0.04 2.79 2.98 2jv8A16 ASN 24 HD21 0.04 0.08 -0.45 -0.04 7.03 6.66 2jv8A16 ASN 24 HD22 -0.01 0.17 -0.28 -0.04 7.74 7.57 2jv8A16 GLY 25 H 0.06 0.02 -0.55 -0.55 8.43 7.41 2jv8A16 GLY 25 HA2 0.04 -0.04 0.19 -0.51 4.01 3.68 2jv8A16 GLY 25 HA3 0.02 0.19 0.71 -0.51 4.01 4.42 2jv8A16 LYS 26 H 0.07 0.48 -0.29 -0.55 8.42 8.12 2jv8A16 LYS 26 HA 0.05 0.14 0.95 -0.75 4.32 4.71 2jv8A16 LYS 26 HB2 0.11 0.12 0.12 -0.04 1.87 2.18 2jv8A16 LYS 26 HB3 0.11 0.01 0.04 -0.04 1.79 1.91 2jv8A16 LYS 26 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2jv8A16 LYS 26 HG3 -0.05 0.06 -0.23 -0.04 1.46 1.19 2jv8A16 LYS 26 HD2 -0.38 0.02 -0.02 -0.04 1.69 1.27 2jv8A16 LYS 26 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.53 2jv8A16 LYS 26 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.82 2jv8A16 LYS 26 HE3 -0.15 0.08 -0.01 -0.04 2.99 2.86 2jv8A16 GLU 27 H 0.09 0.15 0.15 -0.55 8.60 8.44 2jv8A16 GLU 27 HA 0.08 0.09 0.63 -0.75 4.29 4.34 2jv8A16 GLU 27 HB2 0.06 0.00 0.08 -0.04 2.09 2.20 2jv8A16 GLU 27 HB3 0.08 -0.01 0.09 -0.04 1.99 2.12 2jv8A16 GLU 27 HG2 0.09 -0.01 -0.25 -0.04 2.34 2.13 2jv8A16 GLU 27 HG3 0.08 0.05 0.04 -0.04 2.34 2.46 2jv8A16 ILE 28 H 0.10 0.75 0.33 -0.55 8.25 8.88 2jv8A16 ILE 28 HA 0.26 0.15 0.91 -0.75 4.18 4.75 2jv8A16 ILE 28 HB 0.08 -0.03 0.12 -0.04 1.89 2.02 2jv8A16 ILE 28 HG12 -0.01 -0.00 -0.19 -0.04 1.49 1.25 2jv8A16 ILE 28 HG13 -0.15 -0.04 -0.14 -0.04 1.21 0.84 2jv8A16 ILE 28 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2jv8A16 ILE 28 HD13 -0.43 0.05 -0.17 -0.04 0.88 0.29 2jv8A16 SER 29 H 0.23 0.22 -0.01 -0.55 8.46 8.36 2jv8A16 SER 29 HA 0.10 0.01 0.56 -0.75 4.49 4.40 2jv8A16 SER 29 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 2jv8A16 SER 29 HB3 0.02 0.11 0.05 -0.04 3.93 4.07 2jv8A16 TYR 30 H 0.27 0.13 0.25 -0.55 8.29 8.38 2jv8A16 TYR 30 HA 0.10 0.15 0.79 -0.75 4.56 4.84 2jv8A16 TYR 30 HB2 0.18 0.05 0.09 -0.04 3.06 3.35 2jv8A16 TYR 30 HB3 0.20 0.01 -0.05 -0.04 2.98 3.10 2jv8A16 TYR 30 HD2 0.06 0.03 -0.03 -0.04 7.15 7.17 2jv8A16 TYR 30 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 2jv8A16 VAL 31 H 0.43 0.11 0.02 -0.55 8.24 8.25 2jv8A16 VAL 31 HA 0.14 0.20 0.96 -0.75 4.13 4.68 2jv8A16 VAL 31 HB 0.13 0.10 0.01 -0.04 2.12 2.32 2jv8A16 VAL 31 HG13 0.17 -0.04 0.05 -0.04 0.97 1.11 2jv8A16 VAL 31 HG23 0.10 0.08 -0.11 -0.04 0.95 0.98 2jv8A16 HIS 32 H 0.19 0.23 -0.03 -0.55 8.41 8.25 2jv8A16 HIS 32 HA 0.04 -0.00 0.54 -0.75 4.63 4.46 2jv8A16 HIS 32 HB2 0.04 0.03 0.16 -0.04 3.26 3.45 2jv8A16 HIS 32 HB3 0.03 -0.01 0.02 -0.04 3.20 3.19 2jv8A16 HIS 32 HD2 0.11 -0.12 -0.39 -0.04 6.97 6.54 2jv8A16 HIS 32 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.67 2jv8A16 ASP 33 H 0.07 0.14 0.21 -0.55 8.40 8.27 2jv8A16 ASP 33 HA 0.04 -0.01 0.30 -0.75 4.63 4.20 2jv8A16 ASP 33 HB2 0.04 -0.01 -0.13 -0.04 2.71 2.56 2jv8A16 ASP 33 HB3 0.05 0.21 0.17 -0.04 2.70 3.10 2jv8A16 ALA 34 H 0.03 0.10 0.13 -0.55 8.40 8.11 2jv8A16 ALA 34 HA 0.03 -0.02 0.35 -0.75 4.34 3.94 2jv8A16 ALA 34 HB3 0.05 0.08 0.04 -0.04 1.41 1.53 2jv8A16 VAL 35 H 0.02 0.07 -0.06 -0.55 8.24 7.72 2jv8A16 VAL 35 HA 0.02 0.18 0.08 -0.75 4.13 3.66 2jv8A16 VAL 35 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 2jv8A16 VAL 35 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 2jv8A16 VAL 35 HG23 0.01 -0.00 0.00 -0.04 0.95 0.92 2jv8A16 LYS 36 H -0.00 -0.03 -0.51 -0.55 8.42 7.32 2jv8A16 LYS 36 HA -0.07 0.06 0.37 -0.75 4.32 3.94 2jv8A16 LYS 36 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.79 2jv8A16 LYS 36 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 2jv8A16 LYS 36 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2jv8A16 LYS 36 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 2jv8A16 LYS 36 HD2 -0.01 -0.13 -0.03 -0.04 1.69 1.48 2jv8A16 LYS 36 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2jv8A16 LYS 36 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2jv8A16 LYS 36 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.95 2jv8A16 ASN 37 H 0.01 0.51 -0.48 -0.55 8.53 8.02 2jv8A16 ASN 37 HA 0.06 0.09 0.57 -0.75 4.76 4.72 2jv8A16 ASN 37 HB2 0.10 0.14 0.16 -0.04 2.88 3.24 2jv8A16 ASN 37 HB3 0.26 -0.02 0.14 -0.04 2.79 3.12 2jv8A16 ASN 37 HD21 0.09 0.06 0.05 -0.04 7.03 7.19 2jv8A16 ASN 37 HD22 0.08 -0.07 0.01 -0.04 7.74 7.71 2jv8A16 LYS 38 H -0.39 0.50 -0.37 -0.55 8.42 7.61 2jv8A16 LYS 38 HA -0.17 0.03 0.52 -0.75 4.32 3.94 2jv8A16 LYS 38 HB2 -0.21 0.11 0.08 -0.04 1.87 1.80 2jv8A16 LYS 38 HB3 -0.44 0.01 0.22 -0.04 1.79 1.54 2jv8A16 LYS 38 HG2 -0.27 -0.03 -0.07 -0.04 1.46 1.04 2jv8A16 LYS 38 HG3 -0.15 -0.03 0.03 -0.04 1.46 1.26 2jv8A16 LYS 38 HD2 -0.15 -0.03 0.01 -0.04 1.69 1.48 2jv8A16 LYS 38 HD3 -0.16 0.01 0.03 -0.04 1.68 1.52 2jv8A16 LYS 38 HE2 -0.27 -0.01 0.04 -0.04 2.99 2.70 2jv8A16 LYS 38 HE3 -0.17 -0.02 0.02 -0.04 2.99 2.78 2jv8A16 TRP 39 H 0.02 0.48 0.23 -0.55 7.97 8.15 2jv8A16 TRP 39 HA -0.08 0.14 0.74 -0.75 4.62 4.67 2jv8A16 TRP 39 HB2 -0.04 0.13 0.01 -0.04 3.23 3.29 2jv8A16 TRP 39 HB3 -0.05 -0.04 0.14 -0.04 3.23 3.24 2jv8A16 TRP 39 HD1 -0.02 0.08 -0.20 -0.04 7.22 7.04 2jv8A16 TRP 39 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.04 2jv8A16 TRP 39 HE3 -0.05 -0.02 0.06 -0.04 7.59 7.54 2jv8A16 TRP 39 HZ2 -0.01 -0.03 -0.02 -0.04 7.44 7.34 2jv8A16 TRP 39 HZ3 -0.02 -0.03 0.01 -0.04 7.13 7.05 2jv8A16 TRP 39 HH2 -0.01 -0.03 0.00 -0.04 7.19 7.11 2jv8A16 SER 40 H -0.02 0.01 -0.00 -0.55 8.46 7.90 2jv8A16 SER 40 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 2jv8A16 SER 40 HB2 0.01 0.31 0.19 -0.04 3.95 4.42 2jv8A16 SER 40 HB3 0.01 -0.08 0.14 -0.04 3.93 3.96 2jv8A16 SER 41 H -0.04 0.06 0.04 -0.55 8.46 7.97 2jv8A16 SER 41 HA -0.18 0.13 0.62 -0.75 4.49 4.30 2jv8A16 SER 41 HB2 -0.13 -0.29 0.12 -0.04 3.95 3.61 2jv8A16 SER 41 HB3 -0.47 0.15 0.02 -0.04 3.93 3.60 2jv8A16 ARG 42 H -0.01 -0.07 -0.11 -0.55 8.46 7.72 2jv8A16 ARG 42 HA -0.05 0.14 0.11 -0.75 4.34 3.79 2jv8A16 ARG 42 HB2 -0.14 0.38 0.37 -0.04 1.90 2.47 2jv8A16 ARG 42 HB3 -0.39 -0.15 -0.02 -0.04 1.80 1.20 2jv8A16 ARG 42 HG2 -0.28 -0.01 -0.29 -0.04 1.67 1.04 2jv8A16 ARG 42 HG3 -0.13 0.02 0.00 -0.04 1.67 1.52 2jv8A16 ARG 42 HD2 -0.38 -0.04 -0.02 -0.04 3.22 2.74 2jv8A16 ARG 42 HD3 -0.19 -0.02 -0.03 -0.04 3.22 2.93 2jv8A16 TYR 43 H -0.01 0.12 0.04 -0.55 8.29 7.88 2jv8A16 TYR 43 HA 0.04 0.11 0.27 -0.75 4.56 4.22 2jv8A16 TYR 43 HB2 -0.06 -0.08 0.05 -0.04 3.06 2.93 2jv8A16 TYR 43 HB3 -0.03 0.07 0.01 -0.04 2.98 2.99 2jv8A16 TYR 43 HD2 0.06 -0.03 -0.00 -0.04 7.15 7.14 2jv8A16 TYR 43 HE2 0.15 -0.05 0.02 -0.04 6.85 6.93 2jv8A16 LEU 44 H 0.15 -0.11 -0.30 -0.55 8.37 7.56 2jv8A16 LEU 44 HA 0.11 0.34 0.91 -0.75 4.35 4.95 2jv8A16 LEU 44 HB2 0.18 -0.14 0.04 -0.04 1.64 1.69 2jv8A16 LEU 44 HB3 0.17 0.02 -0.02 -0.04 1.64 1.77 2jv8A16 LEU 44 HG 0.09 0.14 -0.08 -0.04 1.64 1.75 2jv8A16 LEU 44 HD13 0.04 -0.03 -0.36 -0.04 0.93 0.53 2jv8A16 LEU 44 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 2jv8A16 PRO 45 HA 0.03 -0.02 0.56 -0.51 4.44 4.50 2jv8A16 PRO 45 HB2 0.25 0.01 -0.03 -0.04 2.28 2.46 2jv8A16 PRO 45 HB3 0.08 0.09 0.03 -0.04 2.02 2.18 2jv8A16 PRO 45 HG2 0.17 0.01 -0.02 -0.04 2.03 2.15 2jv8A16 PRO 45 HG3 0.11 0.08 0.01 -0.04 2.03 2.19 2jv8A16 PRO 45 HD2 0.10 0.10 0.13 -0.04 3.68 3.98 2jv8A16 PRO 45 HD3 0.08 0.41 -0.26 -0.04 3.65 3.84 2jv8A16 TYR 46 H -0.16 0.12 0.10 -0.55 8.29 7.80 2jv8A16 TYR 46 HA -0.04 0.02 0.30 -0.75 4.56 4.08 2jv8A16 TYR 46 HB2 -0.00 0.19 -0.24 -0.04 3.06 2.97 2jv8A16 TYR 46 HB3 -0.01 -0.01 0.19 -0.04 2.98 3.10 2jv8A16 TYR 46 HD2 0.00 -0.01 -0.12 -0.04 7.15 6.99 2jv8A16 TYR 46 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2jv8A16 THR 47 H -0.11 0.01 -0.22 -0.55 8.28 7.41 2jv8A16 THR 47 HA -0.05 0.24 0.82 -0.75 4.39 4.66 2jv8A16 THR 47 HB -0.15 -0.09 -0.06 -0.04 4.32 3.97 2jv8A16 THR 47 HG23 0.08 0.06 -0.26 -0.04 1.22 1.06 2jv8A16 GLN 48 H -0.15 0.21 0.05 -0.55 8.47 8.04 2jv8A16 GLN 48 HA -0.26 0.19 1.00 -0.75 4.36 4.53 2jv8A16 GLN 48 HB2 -0.05 -0.00 0.00 -0.04 2.15 2.05 2jv8A16 GLN 48 HB3 -0.08 0.07 -0.10 -0.04 2.02 1.87 2jv8A16 GLN 48 HG2 -0.04 -0.02 0.09 -0.04 2.40 2.40 2jv8A16 GLN 48 HG3 -0.01 -0.02 0.13 -0.04 2.39 2.45 2jv8A16 GLN 48 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 2jv8A16 GLN 48 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2jv8A16 TYR 49 H -0.30 0.35 0.15 -0.55 8.29 7.95 2jv8A16 TYR 49 HA 0.01 0.10 0.44 -0.75 4.56 4.35 2jv8A16 TYR 49 HB2 0.02 -0.21 0.12 -0.04 3.06 2.95 2jv8A16 TYR 49 HB3 0.01 0.18 0.01 -0.04 2.98 3.15 2jv8A16 TYR 49 HD2 0.06 0.05 -0.32 -0.04 7.15 6.89 2jv8A16 TYR 49 HE2 0.06 0.04 -0.09 -0.04 6.85 6.81 2jv8A16 ASP 50 H 0.15 -0.03 0.21 -0.55 8.40 8.19 2jv8A16 ASP 50 HA 0.14 0.21 0.61 -0.75 4.63 4.83 2jv8A16 ASP 50 HB2 0.05 0.08 -0.16 -0.04 2.71 2.64 2jv8A16 ASP 50 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.67 2jv8A16 SER 51 H 0.04 -0.07 0.22 -0.55 8.46 8.10 2jv8A16 SER 51 HA -0.08 0.32 0.96 -0.75 4.49 4.94 2jv8A16 SER 51 HB2 -0.04 0.15 0.01 -0.04 3.95 4.04 2jv8A16 SER 51 HB3 -0.04 -0.08 0.14 -0.04 3.93 3.91 2jv8A16 LEU 52 H -0.15 0.27 0.19 -0.55 8.37 8.14 2jv8A16 LEU 52 HA -0.23 0.13 0.48 -0.75 4.35 3.98 2jv8A16 LEU 52 HB2 -0.16 0.00 0.14 -0.04 1.64 1.58 2jv8A16 LEU 52 HB3 -0.15 0.06 -0.02 -0.04 1.64 1.49 2jv8A16 LEU 52 HG -0.21 0.17 0.06 -0.04 1.64 1.63 2jv8A16 LEU 52 HD13 -0.53 -0.00 -0.00 -0.04 0.93 0.35 2jv8A16 LEU 52 HD23 -0.25 -0.01 0.06 -0.04 0.89 0.65 2jv8A16 LEU 53 H -0.13 0.09 -0.06 -0.55 8.37 7.73 2jv8A16 LEU 53 HA -0.11 0.15 0.35 -0.75 4.35 3.98 2jv8A16 LEU 53 HB2 -0.10 -0.07 0.09 -0.04 1.64 1.51 2jv8A16 LEU 53 HB3 -0.09 0.08 -0.09 -0.04 1.64 1.50 2jv8A16 LEU 53 HG -0.16 0.06 -0.01 -0.04 1.64 1.49 2jv8A16 LEU 53 HD13 -0.14 0.02 -0.06 -0.04 0.93 0.71 2jv8A16 LEU 53 HD23 -0.22 -0.00 -0.02 -0.04 0.89 0.61 2jv8A16 ASP 54 H -0.10 0.00 -0.29 -0.55 8.40 7.47 2jv8A16 ASP 54 HA -0.09 0.12 0.33 -0.75 4.63 4.23 2jv8A16 ASP 54 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.71 2jv8A16 ASP 54 HB3 -0.04 0.01 0.10 -0.04 2.70 2.73 2jv8A16 LEU 55 H -0.20 0.34 -0.28 -0.55 8.37 7.69 2jv8A16 LEU 55 HA -0.31 0.06 0.33 -0.75 4.35 3.67 2jv8A16 LEU 55 HB2 -0.61 0.01 0.05 -0.04 1.64 1.05 2jv8A16 LEU 55 HB3 -0.16 0.10 0.12 -0.04 1.64 1.66 2jv8A16 LEU 55 HG -0.14 -0.01 -0.06 -0.04 1.64 1.38 2jv8A16 LEU 55 HD13 -0.03 0.01 -0.30 -0.04 0.93 0.57 2jv8A16 LEU 55 HD23 -0.34 -0.03 -0.02 -0.04 0.89 0.46 2jv8A16 ALA 56 H -0.16 0.54 -0.18 -0.55 8.40 8.05 2jv8A16 ALA 56 HA -0.20 0.02 0.31 -0.75 4.34 3.72 2jv8A16 ALA 56 HB3 -0.12 0.03 0.06 -0.04 1.41 1.33 2jv8A16 ARG 57 H -0.28 0.55 -0.22 -0.55 8.46 7.96 2jv8A16 ARG 57 HA -0.87 0.04 0.43 -0.75 4.34 3.18 2jv8A16 ARG 57 HB2 -0.39 0.09 0.08 -0.04 1.90 1.63 2jv8A16 ARG 57 HB3 -1.32 -0.03 0.00 -0.04 1.80 0.41 2jv8A16 ARG 57 HG2 -0.78 -0.05 -0.04 -0.04 1.67 0.76 2jv8A16 ARG 57 HG3 -0.33 0.07 0.02 -0.04 1.67 1.39 2jv8A16 ARG 57 HD2 -0.15 -0.02 -0.14 -0.04 3.22 2.86 2jv8A16 ARG 57 HD3 -0.11 -0.01 -0.05 -0.04 3.22 3.00 2jv8A16 ALA 58 H -0.21 0.47 -0.25 -0.55 8.40 7.86 2jv8A16 ALA 58 HA -0.04 0.02 0.41 -0.75 4.34 3.97 2jv8A16 ALA 58 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 2jv8A16 ILE 59 H -0.21 0.49 -0.29 -0.55 8.25 7.69 2jv8A16 ILE 59 HA -0.16 0.04 0.36 -0.75 4.18 3.66 2jv8A16 ILE 59 HB -0.47 0.15 0.13 -0.04 1.89 1.66 2jv8A16 ILE 59 HG12 -0.24 -0.08 -0.05 -0.04 1.49 1.08 2jv8A16 ILE 59 HG13 -0.25 0.35 0.02 -0.04 1.21 1.29 2jv8A16 ILE 59 HG23 -1.16 -0.00 -0.13 -0.04 0.93 -0.40 2jv8A16 ILE 59 HD13 -0.52 -0.03 -0.08 -0.04 0.88 0.21 2jv8A16 ILE 60 H -0.18 0.32 -0.14 -0.55 8.25 7.69 2jv8A16 ILE 60 HA 0.07 0.22 0.42 -0.75 4.18 4.13 2jv8A16 ILE 60 HB 0.27 0.01 0.04 -0.04 1.89 2.18 2jv8A16 ILE 60 HG12 0.14 -0.01 -0.08 -0.04 1.49 1.49 2jv8A16 ILE 60 HG13 -0.08 0.07 0.04 -0.04 1.21 1.20 2jv8A16 ILE 60 HG23 0.26 0.05 -0.17 -0.04 0.93 1.04 2jv8A16 ILE 60 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.88 2jv8A16 ARG 61 H 0.07 0.42 -0.35 -0.55 8.46 8.05 2jv8A16 ARG 61 HA 0.22 -0.03 0.30 -0.75 4.34 4.07 2jv8A16 ARG 61 HB2 0.25 0.04 0.07 -0.04 1.90 2.22 2jv8A16 ARG 61 HB3 0.07 0.12 0.14 -0.04 1.80 2.09 2jv8A16 ARG 61 HG2 0.09 0.03 -0.14 -0.04 1.67 1.60 2jv8A16 ARG 61 HG3 0.15 -0.06 0.02 -0.04 1.67 1.74 2jv8A16 ARG 61 HD2 0.14 -0.04 -0.06 -0.04 3.22 3.22 2jv8A16 ARG 61 HD3 0.07 0.00 -0.03 -0.04 3.22 3.22 2jv8A16 ASP 62 H 0.04 0.35 -0.40 -0.55 8.40 7.84 2jv8A16 ASP 62 HA 0.06 0.11 0.76 -0.75 4.63 4.81 2jv8A16 ASP 62 HB2 0.05 -0.05 0.01 -0.04 2.71 2.68 2jv8A16 ASP 62 HB3 0.04 0.05 0.07 -0.04 2.70 2.81 2jv8A16 THR 63 H 0.06 0.59 -0.01 -0.55 8.28 8.37 2jv8A16 THR 63 HA 0.11 0.12 1.02 -0.75 4.39 4.88 2jv8A16 THR 63 HB 0.28 -0.15 0.01 -0.04 4.32 4.41 2jv8A16 THR 63 HG23 0.14 0.00 -0.12 -0.04 1.22 1.21 2jv8A16 VAL 64 H 0.10 0.19 0.13 -0.55 8.24 8.11 2jv8A16 VAL 64 HA 0.11 0.23 0.44 -0.75 4.13 4.16 2jv8A16 VAL 64 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 2jv8A16 VAL 64 HG13 0.05 0.03 -0.03 -0.04 0.97 0.97 2jv8A16 VAL 64 HG23 0.05 0.01 -0.01 -0.04 0.95 0.95 2jv8A16 GLU 65 H 0.13 0.06 -0.24 -0.55 8.60 8.01 2jv8A16 GLU 65 HA -0.00 0.15 0.42 -0.75 4.29 4.11 2jv8A16 GLU 65 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 2jv8A16 GLU 65 HB3 -0.13 0.05 0.11 -0.04 1.99 1.98 2jv8A16 GLU 65 HG2 0.03 -0.08 0.03 -0.04 2.34 2.29 2jv8A16 GLU 65 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 2jv8A16 PHE 66 H 0.28 0.17 -0.74 -0.55 8.34 7.50 2jv8A16 PHE 66 HA 0.01 0.21 0.78 -0.75 4.62 4.86 2jv8A16 PHE 66 HB2 0.01 0.15 -0.05 -0.04 3.15 3.22 2jv8A16 PHE 66 HB3 -0.01 -0.11 0.02 -0.04 3.06 2.91 2jv8A16 PHE 66 HD2 -0.03 -0.02 -0.18 -0.04 7.28 7.00 2jv8A16 PHE 66 HE2 -0.08 0.01 -0.07 -0.04 7.38 7.20 2jv8A16 PHE 66 HZ -0.14 -0.02 -0.06 -0.04 7.32 7.06 2jv8A16 SER 67 H 0.10 0.39 -0.25 -0.55 8.46 8.16 2jv8A16 SER 67 HA 0.08 -0.03 0.52 -0.75 4.49 4.31 2jv8A16 SER 67 HB2 0.07 -0.00 -0.00 -0.04 3.95 3.98 2jv8A16 SER 67 HB3 0.04 0.08 -0.03 -0.04 3.93 3.98 2jv8A16 GLY 68 H 0.03 0.56 0.11 -0.55 8.43 8.60 2jv8A16 GLY 68 HA2 0.01 0.10 0.41 -0.51 4.01 4.02 2jv8A16 GLY 68 HA3 0.02 -0.07 0.44 -0.51 4.01 3.88 2jv8A16 VAL 69 H 0.01 0.09 0.11 -0.55 8.24 7.90 2jv8A16 VAL 69 HA 0.00 0.11 0.54 -0.75 4.13 4.03 2jv8A16 VAL 69 HB 0.00 -0.02 0.20 -0.04 2.12 2.26 2jv8A16 VAL 69 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 2jv8A16 VAL 69 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 2jv8A16 LYS 70 H 0.00 0.29 0.14 -0.55 8.42 8.29 2jv8A16 LYS 70 HA 0.01 0.08 0.88 -0.75 4.32 4.54 2jv8A16 LYS 70 HB2 0.01 0.18 0.02 -0.04 1.87 2.03 2jv8A16 LYS 70 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 2jv8A16 LYS 70 HG2 0.02 -0.03 -0.38 -0.04 1.46 1.02 2jv8A16 LYS 70 HG3 0.02 0.13 -0.09 -0.04 1.46 1.48 2jv8A16 LYS 70 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 2jv8A16 LYS 70 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2jv8A16 LYS 70 HE2 0.02 0.07 -0.01 -0.04 2.99 3.03 2jv8A16 LYS 70 HE3 0.03 0.04 0.01 -0.04 2.99 3.02 2jv8A16 GLU 71 H 0.00 0.17 0.09 -0.55 8.60 8.33 2jv8A16 GLU 71 HA 0.00 0.18 0.88 -0.75 4.29 4.60 2jv8A16 GLU 71 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2jv8A16 GLU 71 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 2jv8A16 GLU 71 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 2jv8A16 GLU 71 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 2jv8A16 GLY 72 H 0.00 -0.06 0.09 -0.55 8.43 7.92 2jv8A16 GLY 72 HA2 0.01 0.00 0.27 -0.51 4.01 3.78 2jv8A16 GLY 72 HA3 0.01 0.15 0.38 -0.51 4.01 4.04 2jv8A16 SER 73 H 0.01 0.10 0.05 -0.55 8.46 8.07 2jv8A16 SER 73 HA 0.00 0.04 0.19 -0.75 4.49 3.98 2jv8A16 SER 73 HB2 0.00 0.25 -0.12 -0.04 3.95 4.03 2jv8A16 SER 73 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92