============================================================================= 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 14.760 1.878 8.594 -99.200 -91.000 HIS 4 0.900 6.753 -0.097 10.927 -99.200 -91.000 PHE 8 1.000 -0.002 -8.795 4.739 -99.200 -91.000 TYR 30 0.840 -4.185 5.944 1.918 -99.200 -91.000 HIS 32 0.900 0.708 8.795 1.692 -99.200 -91.000 TRP 39 1.040 -11.843 11.671 -3.795 -99.200 -91.000 TRP6 39 1.020 -11.287 13.580 -5.063 -99.200 -91.000 TYR 43 0.840 -1.569 0.620 -6.000 -99.200 -91.000 TYR 46 0.840 -17.230 0.092 -1.994 -99.200 -91.000 TYR 49 0.840 -8.141 1.482 1.273 -99.200 -91.000 PHE 66 1.000 3.121 -3.969 -5.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv8A8 MET 1 HA -0.10 -0.08 0.22 -0.75 4.52 3.81 2jv8A8 MET 1 HB2 -0.02 0.00 0.05 -0.04 2.15 2.13 2jv8A8 MET 1 HB3 -0.02 -0.01 0.07 -0.04 2.03 2.03 2jv8A8 MET 1 HG2 -0.01 -0.06 -0.49 -0.04 2.63 2.03 2jv8A8 MET 1 HG3 -0.05 0.11 -0.07 -0.04 2.56 2.51 2jv8A8 MET 1 HE3 -0.06 -0.01 -0.06 -0.04 2.10 1.94 2jv8A8 THR 2 H -0.07 0.10 0.13 -0.55 8.28 7.88 2jv8A8 THR 2 HA 0.01 0.17 0.84 -0.75 4.39 4.66 2jv8A8 THR 2 HB 0.07 -0.04 0.04 -0.04 4.32 4.35 2jv8A8 THR 2 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2jv8A8 HIS 3 H -0.17 0.09 0.14 -0.55 8.41 7.92 2jv8A8 HIS 3 HA 0.04 0.34 1.15 -0.75 4.63 5.40 2jv8A8 HIS 3 HB2 0.01 0.05 -0.03 -0.04 3.26 3.26 2jv8A8 HIS 3 HB3 0.01 -0.03 -0.03 -0.04 3.20 3.11 2jv8A8 HIS 3 HD2 -0.02 0.01 -0.31 -0.04 6.97 6.60 2jv8A8 HIS 3 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 2jv8A8 HIS 4 H 0.16 0.71 0.28 -0.55 8.41 9.01 2jv8A8 HIS 4 HA -0.06 0.16 0.94 -0.75 4.63 4.92 2jv8A8 HIS 4 HB2 -0.02 0.02 -0.02 -0.04 3.26 3.20 2jv8A8 HIS 4 HB3 -0.00 -0.08 0.13 -0.04 3.20 3.21 2jv8A8 HIS 4 HD2 -0.02 -0.07 -0.18 -0.04 6.97 6.66 2jv8A8 HIS 4 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2jv8A8 THR 5 H -0.23 0.20 0.13 -0.55 8.28 7.84 2jv8A8 THR 5 HA -0.04 0.23 0.90 -0.75 4.39 4.72 2jv8A8 THR 5 HB -0.04 0.00 -0.02 -0.04 4.32 4.21 2jv8A8 THR 5 HG23 0.10 0.00 -0.04 -0.04 1.22 1.25 2jv8A8 GLU 6 H -0.07 0.46 0.30 -0.55 8.60 8.74 2jv8A8 GLU 6 HA -0.08 0.12 0.75 -0.75 4.29 4.33 2jv8A8 GLU 6 HB2 -0.14 0.00 -0.32 -0.04 2.09 1.60 2jv8A8 GLU 6 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 2jv8A8 GLU 6 HG2 0.08 -0.05 -0.07 -0.04 2.34 2.25 2jv8A8 GLU 6 HG3 0.06 0.05 -0.06 -0.04 2.34 2.34 2jv8A8 VAL 7 H 0.02 0.21 0.14 -0.55 8.24 8.06 2jv8A8 VAL 7 HA 0.04 0.27 1.09 -0.75 4.13 4.78 2jv8A8 VAL 7 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 2jv8A8 VAL 7 HG13 0.01 -0.00 0.04 -0.04 0.97 0.97 2jv8A8 VAL 7 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2jv8A8 PHE 8 H 0.13 0.94 0.18 -0.55 8.34 9.04 2jv8A8 PHE 8 HA -0.01 0.12 0.93 -0.75 4.62 4.91 2jv8A8 PHE 8 HB2 -0.03 -0.03 -0.18 -0.04 3.15 2.87 2jv8A8 PHE 8 HB3 -0.03 0.06 0.07 -0.04 3.06 3.12 2jv8A8 PHE 8 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.16 2jv8A8 PHE 8 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 2jv8A8 PHE 8 HZ -0.01 0.01 -0.06 -0.04 7.32 7.21 2jv8A8 GLU 9 H -0.30 0.20 0.05 -0.55 8.60 8.00 2jv8A8 GLU 9 HA -0.18 0.04 0.29 -0.75 4.29 3.68 2jv8A8 GLU 9 HB2 -0.15 0.16 -0.30 -0.04 2.09 1.76 2jv8A8 GLU 9 HB3 -0.12 0.05 0.13 -0.04 1.99 2.01 2jv8A8 GLU 9 HG2 -1.07 -0.09 -0.11 -0.04 2.34 1.04 2jv8A8 GLU 9 HG3 -0.35 0.09 -0.09 -0.04 2.34 1.95 2jv8A8 GLY 10 H -0.04 0.07 -0.31 -0.55 8.43 7.61 2jv8A8 GLY 10 HA2 -0.00 0.06 0.32 -0.51 4.01 3.89 2jv8A8 GLY 10 HA3 0.00 -0.01 0.63 -0.51 4.01 4.11 2jv8A8 GLY 11 H 0.06 0.48 -0.65 -0.55 8.43 7.77 2jv8A8 GLY 11 HA2 0.08 0.23 0.91 -0.51 4.01 4.73 2jv8A8 GLY 11 HA3 0.11 0.09 0.26 -0.51 4.01 3.96 2jv8A8 THR 12 H 0.06 0.22 0.23 -0.55 8.28 8.24 2jv8A8 THR 12 HA 0.03 0.14 0.79 -0.75 4.39 4.59 2jv8A8 THR 12 HB 0.02 -0.08 0.17 -0.04 4.32 4.39 2jv8A8 THR 12 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2jv8A8 ILE 13 H 0.00 0.87 0.45 -0.55 8.25 9.03 2jv8A8 ILE 13 HA -0.05 0.11 1.02 -0.75 4.18 4.50 2jv8A8 ILE 13 HB -0.00 -0.04 0.18 -0.04 1.89 1.98 2jv8A8 ILE 13 HG12 -0.09 0.03 -0.15 -0.04 1.49 1.24 2jv8A8 ILE 13 HG13 0.01 0.06 -0.18 -0.04 1.21 1.05 2jv8A8 ILE 13 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.71 2jv8A8 ILE 13 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 2jv8A8 ASP 14 H -0.03 0.68 0.33 -0.55 8.40 8.83 2jv8A8 ASP 14 HA 0.02 0.20 0.95 -0.75 4.63 5.05 2jv8A8 ASP 14 HB2 -0.00 0.00 -0.04 -0.04 2.71 2.63 2jv8A8 ASP 14 HB3 0.01 -0.03 -0.10 -0.04 2.70 2.54 2jv8A8 ILE 15 H 0.08 0.48 0.18 -0.55 8.25 8.43 2jv8A8 ILE 15 HA 0.04 0.26 1.05 -0.75 4.18 4.77 2jv8A8 ILE 15 HB 0.13 -0.07 0.17 -0.04 1.89 2.08 2jv8A8 ILE 15 HG12 0.01 0.06 -0.11 -0.04 1.49 1.41 2jv8A8 ILE 15 HG13 0.06 -0.01 -0.29 -0.04 1.21 0.92 2jv8A8 ILE 15 HG23 0.03 0.02 -0.14 -0.04 0.93 0.79 2jv8A8 ILE 15 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.72 2jv8A8 GLU 16 H 0.05 0.35 0.10 -0.55 8.60 8.55 2jv8A8 GLU 16 HA 0.08 0.22 1.02 -0.75 4.29 4.86 2jv8A8 GLU 16 HB2 0.04 0.02 -0.03 -0.04 2.09 2.07 2jv8A8 GLU 16 HB3 0.04 -0.05 0.07 -0.04 1.99 2.00 2jv8A8 GLU 16 HG2 0.03 0.01 -0.05 -0.04 2.34 2.30 2jv8A8 GLU 16 HG3 0.04 0.04 -0.05 -0.04 2.34 2.33 2jv8A8 ASP 17 H 0.05 0.96 0.39 -0.55 8.40 9.26 2jv8A8 ASP 17 HA 0.02 0.15 0.44 -0.75 4.63 4.49 2jv8A8 ASP 17 HB2 0.03 0.02 -0.05 -0.04 2.71 2.67 2jv8A8 ASP 17 HB3 0.02 0.04 -0.16 -0.04 2.70 2.56 2jv8A8 ASP 18 H 0.02 0.08 -0.76 -0.55 8.40 7.19 2jv8A8 ASP 18 HA -0.01 -0.03 0.17 -0.75 4.63 4.00 2jv8A8 ASP 18 HB2 -0.02 0.27 0.12 -0.04 2.71 3.04 2jv8A8 ASP 18 HB3 -0.04 -0.06 0.13 -0.04 2.70 2.69 2jv8A8 THR 19 H 0.01 0.12 -0.80 -0.55 8.28 7.07 2jv8A8 THR 19 HA -0.05 0.08 0.55 -0.75 4.39 4.22 2jv8A8 THR 19 HB 0.03 -0.00 0.03 -0.04 4.32 4.33 2jv8A8 THR 19 HG23 0.01 -0.03 0.00 -0.04 1.22 1.17 2jv8A8 SER 20 H 0.06 0.50 0.15 -0.55 8.46 8.62 2jv8A8 SER 20 HA 0.16 0.18 0.79 -0.75 4.49 4.86 2jv8A8 SER 20 HB2 0.05 0.01 0.02 -0.04 3.95 3.99 2jv8A8 SER 20 HB3 0.05 -0.12 0.09 -0.04 3.93 3.90 2jv8A8 LEU 21 H 0.02 0.22 0.14 -0.55 8.37 8.21 2jv8A8 LEU 21 HA 0.01 0.16 0.94 -0.75 4.35 4.70 2jv8A8 LEU 21 HB2 0.11 0.01 -0.13 -0.04 1.64 1.59 2jv8A8 LEU 21 HB3 -0.18 0.07 0.14 -0.04 1.64 1.62 2jv8A8 LEU 21 HG -0.16 -0.03 -0.10 -0.04 1.64 1.31 2jv8A8 LEU 21 HD13 -0.18 0.00 -0.20 -0.04 0.93 0.51 2jv8A8 LEU 21 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.78 2jv8A8 THR 22 H -0.03 0.61 0.25 -0.55 8.28 8.56 2jv8A8 THR 22 HA -0.06 0.24 0.85 -0.75 4.39 4.67 2jv8A8 THR 22 HB -0.00 -0.09 -0.28 -0.04 4.32 3.90 2jv8A8 THR 22 HG23 0.00 0.01 -0.40 -0.04 1.22 0.78 2jv8A8 ILE 23 H -0.08 0.77 0.21 -0.55 8.25 8.60 2jv8A8 ILE 23 HA -0.09 0.15 1.19 -0.75 4.18 4.68 2jv8A8 ILE 23 HB -0.53 0.01 0.19 -0.04 1.89 1.52 2jv8A8 ILE 23 HG12 -0.25 -0.00 -0.02 -0.04 1.49 1.18 2jv8A8 ILE 23 HG13 -0.31 -0.07 -0.24 -0.04 1.21 0.54 2jv8A8 ILE 23 HG23 -0.27 0.03 -0.07 -0.04 0.93 0.57 2jv8A8 ILE 23 HD13 -0.57 0.00 0.01 -0.04 0.88 0.28 2jv8A8 ASN 24 H 0.01 0.58 0.17 -0.55 8.53 8.74 2jv8A8 ASN 24 HA 0.04 -0.01 0.42 -0.75 4.76 4.46 2jv8A8 ASN 24 HB2 0.15 0.01 0.07 -0.04 2.88 3.07 2jv8A8 ASN 24 HB3 0.19 0.18 0.32 -0.04 2.79 3.44 2jv8A8 ASN 24 HD21 0.06 -0.05 0.14 -0.04 7.03 7.14 2jv8A8 ASN 24 HD22 0.04 -0.01 0.05 -0.04 7.74 7.78 2jv8A8 GLY 25 H 0.06 0.29 -1.24 -0.55 8.43 6.99 2jv8A8 GLY 25 HA2 0.02 -0.00 0.19 -0.51 4.01 3.71 2jv8A8 GLY 25 HA3 0.03 0.13 0.38 -0.51 4.01 4.04 2jv8A8 LYS 26 H 0.12 0.34 0.16 -0.55 8.42 8.49 2jv8A8 LYS 26 HA 0.08 0.09 0.63 -0.75 4.32 4.36 2jv8A8 LYS 26 HB2 0.19 0.02 0.14 -0.04 1.87 2.18 2jv8A8 LYS 26 HB3 0.36 0.01 0.15 -0.04 1.79 2.26 2jv8A8 LYS 26 HG2 0.11 -0.02 0.08 -0.04 1.46 1.59 2jv8A8 LYS 26 HG3 0.17 0.00 0.02 -0.04 1.46 1.62 2jv8A8 LYS 26 HD2 0.32 -0.06 -0.12 -0.04 1.69 1.79 2jv8A8 LYS 26 HD3 0.14 0.14 -0.25 -0.04 1.68 1.67 2jv8A8 LYS 26 HE2 0.11 -0.07 0.05 -0.04 2.99 3.05 2jv8A8 LYS 26 HE3 0.18 -0.04 0.02 -0.04 2.99 3.11 2jv8A8 GLU 27 H 0.05 0.13 0.22 -0.55 8.60 8.45 2jv8A8 GLU 27 HA -0.02 0.14 0.64 -0.75 4.29 4.29 2jv8A8 GLU 27 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 2jv8A8 GLU 27 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 2jv8A8 GLU 27 HG2 0.05 -0.00 0.02 -0.04 2.34 2.36 2jv8A8 GLU 27 HG3 0.02 0.00 -0.00 -0.04 2.34 2.33 2jv8A8 ILE 28 H -0.10 0.68 0.34 -0.55 8.25 8.62 2jv8A8 ILE 28 HA -0.08 0.13 0.78 -0.75 4.18 4.25 2jv8A8 ILE 28 HB -0.24 -0.06 0.01 -0.04 1.89 1.57 2jv8A8 ILE 28 HG12 -0.22 -0.00 -0.13 -0.04 1.49 1.10 2jv8A8 ILE 28 HG13 -0.40 -0.05 -0.13 -0.04 1.21 0.58 2jv8A8 ILE 28 HG23 -0.43 0.03 -0.17 -0.04 0.93 0.32 2jv8A8 ILE 28 HD13 -0.54 0.03 -0.15 -0.04 0.88 0.18 2jv8A8 SER 29 H 0.19 0.18 0.18 -0.55 8.46 8.46 2jv8A8 SER 29 HA 0.00 0.04 0.62 -0.75 4.49 4.40 2jv8A8 SER 29 HB2 0.12 0.03 0.02 -0.04 3.95 4.08 2jv8A8 SER 29 HB3 0.10 -0.01 0.08 -0.04 3.93 4.07 2jv8A8 TYR 30 H 0.07 0.24 0.19 -0.55 8.29 8.25 2jv8A8 TYR 30 HA 0.07 0.15 0.06 -0.75 4.56 4.09 2jv8A8 TYR 30 HB2 -0.07 0.21 -0.51 -0.04 3.06 2.64 2jv8A8 TYR 30 HB3 0.09 0.01 -0.33 -0.04 2.98 2.71 2jv8A8 TYR 30 HD2 0.22 0.05 -0.17 -0.04 7.15 7.21 2jv8A8 TYR 30 HE2 0.23 0.03 -0.08 -0.04 6.85 6.98 2jv8A8 VAL 31 H -1.09 0.16 -0.03 -0.55 8.24 6.73 2jv8A8 VAL 31 HA -0.15 0.01 0.86 -0.75 4.13 4.08 2jv8A8 VAL 31 HB -0.34 -0.07 0.14 -0.04 2.12 1.81 2jv8A8 VAL 31 HG13 -0.76 0.02 0.14 -0.04 0.97 0.33 2jv8A8 VAL 31 HG23 -0.22 0.01 0.00 -0.04 0.95 0.70 2jv8A8 HIS 32 H 0.06 0.24 0.17 -0.55 8.41 8.33 2jv8A8 HIS 32 HA 0.00 0.23 0.95 -0.75 4.63 5.05 2jv8A8 HIS 32 HB2 0.04 0.03 0.03 -0.04 3.26 3.32 2jv8A8 HIS 32 HB3 0.02 0.06 -0.02 -0.04 3.20 3.21 2jv8A8 HIS 32 HD2 0.03 0.10 0.12 -0.04 6.97 7.18 2jv8A8 HIS 32 HE1 0.07 -0.07 -0.16 -0.04 7.75 7.55 2jv8A8 ASP 33 H -0.09 0.29 0.16 -0.55 8.40 8.22 2jv8A8 ASP 33 HA -0.04 0.12 0.37 -0.75 4.63 4.33 2jv8A8 ASP 33 HB2 0.04 0.07 -0.13 -0.04 2.71 2.65 2jv8A8 ASP 33 HB3 0.03 0.05 -0.07 -0.04 2.70 2.66 2jv8A8 ALA 34 H -0.05 0.01 -0.95 -0.55 8.40 6.86 2jv8A8 ALA 34 HA -0.09 -0.02 0.20 -0.75 4.34 3.67 2jv8A8 ALA 34 HB3 -0.06 0.07 0.01 -0.04 1.41 1.39 2jv8A8 VAL 35 H -0.02 0.06 -0.99 -0.55 8.24 6.74 2jv8A8 VAL 35 HA -0.03 0.18 0.69 -0.75 4.13 4.21 2jv8A8 VAL 35 HB -0.00 -0.06 0.04 -0.04 2.12 2.06 2jv8A8 VAL 35 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 2jv8A8 VAL 35 HG23 -0.01 0.06 0.01 -0.04 0.95 0.97 2jv8A8 LYS 36 H -0.00 0.14 0.05 -0.55 8.42 8.04 2jv8A8 LYS 36 HA 0.00 0.12 0.44 -0.75 4.32 4.12 2jv8A8 LYS 36 HB2 0.04 -0.01 0.32 -0.04 1.87 2.17 2jv8A8 LYS 36 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 2jv8A8 LYS 36 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2jv8A8 LYS 36 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 2jv8A8 LYS 36 HD2 0.02 -0.12 -0.01 -0.04 1.69 1.55 2jv8A8 LYS 36 HD3 0.06 0.08 -0.01 -0.04 1.68 1.76 2jv8A8 LYS 36 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2jv8A8 LYS 36 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 2jv8A8 ASN 37 H -0.05 -0.04 0.08 -0.55 8.53 7.97 2jv8A8 ASN 37 HA -0.20 -0.18 0.38 -0.75 4.76 4.00 2jv8A8 ASN 37 HB2 -0.17 0.23 -0.52 -0.04 2.88 2.38 2jv8A8 ASN 37 HB3 -0.43 -0.00 -0.01 -0.04 2.79 2.30 2jv8A8 ASN 37 HD21 -0.30 0.04 -0.04 -0.04 7.03 6.70 2jv8A8 ASN 37 HD22 -0.19 -0.05 -0.01 -0.04 7.74 7.44 2jv8A8 LYS 38 H -0.06 0.08 -0.05 -0.55 8.42 7.84 2jv8A8 LYS 38 HA 0.23 0.26 0.83 -0.75 4.32 4.88 2jv8A8 LYS 38 HB2 0.10 -0.03 -0.07 -0.04 1.87 1.83 2jv8A8 LYS 38 HB3 0.17 0.02 0.13 -0.04 1.79 2.07 2jv8A8 LYS 38 HG2 0.12 0.06 -0.02 -0.04 1.46 1.58 2jv8A8 LYS 38 HG3 0.05 0.05 -0.53 -0.04 1.46 0.98 2jv8A8 LYS 38 HD2 0.07 -0.07 -0.08 -0.04 1.69 1.57 2jv8A8 LYS 38 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.69 2jv8A8 LYS 38 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.92 2jv8A8 LYS 38 HE3 0.06 0.01 -0.02 -0.04 2.99 3.01 2jv8A8 TRP 39 H -0.25 -0.04 -0.14 -0.55 7.97 7.00 2jv8A8 TRP 39 HA -0.00 -0.11 0.36 -0.75 4.62 4.11 2jv8A8 TRP 39 HB2 0.02 0.23 -0.13 -0.04 3.23 3.31 2jv8A8 TRP 39 HB3 0.03 -0.02 0.02 -0.04 3.23 3.22 2jv8A8 TRP 39 HD1 -0.00 -0.02 -0.01 -0.04 7.22 7.15 2jv8A8 TRP 39 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 2jv8A8 TRP 39 HE3 0.01 0.01 -0.34 -0.04 7.59 7.22 2jv8A8 TRP 39 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2jv8A8 TRP 39 HZ3 0.00 0.07 -0.03 -0.04 7.13 7.13 2jv8A8 TRP 39 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 2jv8A8 SER 40 H 0.04 -0.01 0.05 -0.55 8.46 8.00 2jv8A8 SER 40 HA 0.27 -0.00 0.31 -0.75 4.49 4.30 2jv8A8 SER 40 HB2 0.27 0.29 -0.04 -0.04 3.95 4.44 2jv8A8 SER 40 HB3 0.44 -0.10 0.20 -0.04 3.93 4.43 2jv8A8 SER 41 H 0.42 0.13 0.17 -0.55 8.46 8.64 2jv8A8 SER 41 HA 0.29 0.26 0.39 -0.75 4.49 4.68 2jv8A8 SER 41 HB2 0.22 -0.21 0.06 -0.04 3.95 3.97 2jv8A8 SER 41 HB3 0.10 0.29 0.17 -0.04 3.93 4.44 2jv8A8 ARG 42 H 0.26 0.03 -0.03 -0.55 8.46 8.17 2jv8A8 ARG 42 HA 0.14 0.05 0.21 -0.75 4.34 3.99 2jv8A8 ARG 42 HB2 0.12 0.10 -0.20 -0.04 1.90 1.88 2jv8A8 ARG 42 HB3 0.03 0.15 0.18 -0.04 1.80 2.12 2jv8A8 ARG 42 HG2 -0.01 -0.01 0.15 -0.04 1.67 1.76 2jv8A8 ARG 42 HG3 0.06 -0.03 0.04 -0.04 1.67 1.69 2jv8A8 ARG 42 HD2 0.02 -0.05 0.01 -0.04 3.22 3.17 2jv8A8 ARG 42 HD3 0.06 0.07 -0.01 -0.04 3.22 3.30 2jv8A8 TYR 43 H 0.28 -0.13 -0.28 -0.55 8.29 7.61 2jv8A8 TYR 43 HA 0.06 0.23 0.85 -0.75 4.56 4.94 2jv8A8 TYR 43 HB2 -0.04 -0.13 0.06 -0.04 3.06 2.91 2jv8A8 TYR 43 HB3 -0.00 0.02 -0.05 -0.04 2.98 2.90 2jv8A8 TYR 43 HD2 0.06 0.02 -0.10 -0.04 7.15 7.08 2jv8A8 TYR 43 HE2 0.14 -0.07 0.04 -0.04 6.85 6.93 2jv8A8 LEU 44 H 0.18 -0.05 0.12 -0.55 8.37 8.08 2jv8A8 LEU 44 HA 0.12 0.26 0.85 -0.75 4.35 4.82 2jv8A8 LEU 44 HB2 0.13 -0.09 0.06 -0.04 1.64 1.70 2jv8A8 LEU 44 HB3 0.17 0.01 0.04 -0.04 1.64 1.82 2jv8A8 LEU 44 HG 0.08 0.09 -0.03 -0.04 1.64 1.74 2jv8A8 LEU 44 HD13 0.02 -0.01 -0.29 -0.04 0.93 0.60 2jv8A8 LEU 44 HD23 0.04 0.03 -0.07 -0.04 0.89 0.84 2jv8A8 PRO 45 HA 0.17 0.14 0.35 -0.51 4.44 4.60 2jv8A8 PRO 45 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 2jv8A8 PRO 45 HB3 0.17 0.05 0.14 -0.04 2.02 2.34 2jv8A8 PRO 45 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 2jv8A8 PRO 45 HG3 0.08 0.10 0.05 -0.04 2.03 2.23 2jv8A8 PRO 45 HD2 0.08 0.08 0.15 -0.04 3.68 3.94 2jv8A8 PRO 45 HD3 0.09 0.24 0.18 -0.04 3.65 4.13 2jv8A8 TYR 46 H 0.40 0.16 0.08 -0.55 8.29 8.37 2jv8A8 TYR 46 HA -0.02 0.13 0.38 -0.75 4.56 4.30 2jv8A8 TYR 46 HB2 -0.02 0.02 0.17 -0.04 3.06 3.19 2jv8A8 TYR 46 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 2jv8A8 TYR 46 HD2 0.00 -0.02 0.06 -0.04 7.15 7.15 2jv8A8 TYR 46 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2jv8A8 THR 47 H -0.05 0.26 -1.21 -0.55 8.28 6.73 2jv8A8 THR 47 HA -0.26 0.04 0.32 -0.75 4.39 3.74 2jv8A8 THR 47 HB 0.02 0.01 -0.08 -0.04 4.32 4.22 2jv8A8 THR 47 HG23 -0.08 -0.01 -0.07 -0.04 1.22 1.02 2jv8A8 GLN 48 H -0.09 0.10 0.09 -0.55 8.47 8.03 2jv8A8 GLN 48 HA -0.16 0.13 0.37 -0.75 4.36 3.95 2jv8A8 GLN 48 HB2 -0.03 -0.02 0.20 -0.04 2.15 2.26 2jv8A8 GLN 48 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.98 2jv8A8 GLN 48 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 2jv8A8 GLN 48 HG3 -0.04 0.06 0.01 -0.04 2.39 2.38 2jv8A8 GLN 48 HE21 -0.01 0.03 0.00 -0.04 6.97 6.96 2jv8A8 GLN 48 HE22 -0.09 -0.01 0.00 -0.04 7.69 7.55 2jv8A8 TYR 49 H -0.43 0.43 0.29 -0.55 8.29 8.04 2jv8A8 TYR 49 HA 0.01 0.07 0.62 -0.75 4.56 4.50 2jv8A8 TYR 49 HB2 -0.02 -0.10 -0.02 -0.04 3.06 2.87 2jv8A8 TYR 49 HB3 -0.02 0.08 -0.11 -0.04 2.98 2.89 2jv8A8 TYR 49 HD2 0.13 -0.04 -0.23 -0.04 7.15 6.97 2jv8A8 TYR 49 HE2 0.23 -0.05 -0.00 -0.04 6.85 6.99 2jv8A8 ASP 50 H 0.13 -0.00 0.16 -0.55 8.40 8.14 2jv8A8 ASP 50 HA 0.26 0.18 0.57 -0.75 4.63 4.90 2jv8A8 ASP 50 HB2 0.06 0.08 -0.19 -0.04 2.71 2.62 2jv8A8 ASP 50 HB3 0.05 -0.01 -0.03 -0.04 2.70 2.68 2jv8A8 SER 51 H 0.08 -0.05 0.19 -0.55 8.46 8.13 2jv8A8 SER 51 HA 0.02 0.33 1.04 -0.75 4.49 5.13 2jv8A8 SER 51 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.98 2jv8A8 SER 51 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 2jv8A8 LEU 52 H -0.03 0.28 0.16 -0.55 8.37 8.23 2jv8A8 LEU 52 HA -0.16 0.12 0.31 -0.75 4.35 3.87 2jv8A8 LEU 52 HB2 -0.06 -0.02 0.13 -0.04 1.64 1.64 2jv8A8 LEU 52 HB3 -0.05 0.07 -0.05 -0.04 1.64 1.56 2jv8A8 LEU 52 HG -0.03 0.18 -0.02 -0.04 1.64 1.74 2jv8A8 LEU 52 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.86 2jv8A8 LEU 52 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2jv8A8 LEU 53 H -0.08 0.10 -0.09 -0.55 8.37 7.75 2jv8A8 LEU 53 HA -0.09 0.16 0.42 -0.75 4.35 4.08 2jv8A8 LEU 53 HB2 -0.09 0.03 0.07 -0.04 1.64 1.61 2jv8A8 LEU 53 HB3 -0.07 -0.01 -0.00 -0.04 1.64 1.52 2jv8A8 LEU 53 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 2jv8A8 LEU 53 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 2jv8A8 LEU 53 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 2jv8A8 ASP 54 H -0.09 -0.03 -0.35 -0.55 8.40 7.39 2jv8A8 ASP 54 HA -0.15 0.11 0.36 -0.75 4.63 4.21 2jv8A8 ASP 54 HB2 -0.04 0.02 0.10 -0.04 2.71 2.75 2jv8A8 ASP 54 HB3 -0.04 -0.05 0.19 -0.04 2.70 2.76 2jv8A8 LEU 55 H -0.19 0.69 -0.12 -0.55 8.37 8.21 2jv8A8 LEU 55 HA -0.38 0.02 0.34 -0.75 4.35 3.57 2jv8A8 LEU 55 HB2 -0.44 -0.00 0.00 -0.04 1.64 1.16 2jv8A8 LEU 55 HB3 -0.46 0.11 0.05 -0.04 1.64 1.30 2jv8A8 LEU 55 HG -1.22 -0.02 -0.08 -0.04 1.64 0.28 2jv8A8 LEU 55 HD13 -0.52 0.02 -0.27 -0.04 0.93 0.13 2jv8A8 LEU 55 HD23 -0.97 -0.03 0.02 -0.04 0.89 -0.12 2jv8A8 ALA 56 H -0.27 0.42 -0.33 -0.55 8.40 7.67 2jv8A8 ALA 56 HA -0.35 0.04 0.33 -0.75 4.34 3.61 2jv8A8 ALA 56 HB3 -0.20 0.04 0.05 -0.04 1.41 1.26 2jv8A8 ARG 57 H -0.36 0.43 -0.28 -0.55 8.46 7.69 2jv8A8 ARG 57 HA -0.96 0.04 0.40 -0.75 4.34 3.06 2jv8A8 ARG 57 HB2 -0.49 0.11 0.12 -0.04 1.90 1.60 2jv8A8 ARG 57 HB3 -1.60 -0.04 -0.01 -0.04 1.80 0.11 2jv8A8 ARG 57 HG2 -0.80 -0.05 -0.03 -0.04 1.67 0.75 2jv8A8 ARG 57 HG3 -0.38 0.43 0.08 -0.04 1.67 1.76 2jv8A8 ARG 57 HD2 -0.25 -0.01 -0.04 -0.04 3.22 2.89 2jv8A8 ARG 57 HD3 -0.13 -0.04 -0.10 -0.04 3.22 2.91 2jv8A8 ALA 58 H -0.30 0.57 -0.13 -0.55 8.40 8.00 2jv8A8 ALA 58 HA -0.09 0.02 0.28 -0.75 4.34 3.80 2jv8A8 ALA 58 HB3 -0.14 0.02 0.05 -0.04 1.41 1.30 2jv8A8 ILE 59 H -0.27 0.45 -0.33 -0.55 8.25 7.56 2jv8A8 ILE 59 HA -0.07 0.02 0.41 -0.75 4.18 3.79 2jv8A8 ILE 59 HB -0.42 0.12 0.12 -0.04 1.89 1.68 2jv8A8 ILE 59 HG12 -0.28 -0.09 -0.01 -0.04 1.49 1.06 2jv8A8 ILE 59 HG13 -0.39 0.23 0.06 -0.04 1.21 1.07 2jv8A8 ILE 59 HG23 -0.41 -0.00 -0.11 -0.04 0.93 0.37 2jv8A8 ILE 59 HD13 -0.78 -0.01 -0.05 -0.04 0.88 -0.01 2jv8A8 ILE 60 H -0.17 0.43 -0.10 -0.55 8.25 7.85 2jv8A8 ILE 60 HA 0.11 0.08 0.36 -0.75 4.18 3.97 2jv8A8 ILE 60 HB 0.29 -0.00 0.08 -0.04 1.89 2.21 2jv8A8 ILE 60 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.32 2jv8A8 ILE 60 HG13 -0.19 0.20 0.11 -0.04 1.21 1.28 2jv8A8 ILE 60 HG23 0.22 0.06 -0.11 -0.04 0.93 1.06 2jv8A8 ILE 60 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 2jv8A8 ARG 61 H 0.10 0.67 -0.22 -0.55 8.46 8.46 2jv8A8 ARG 61 HA 0.23 -0.01 0.32 -0.75 4.34 4.13 2jv8A8 ARG 61 HB2 0.42 -0.05 -0.00 -0.04 1.90 2.22 2jv8A8 ARG 61 HB3 0.09 0.07 0.06 -0.04 1.80 1.98 2jv8A8 ARG 61 HG2 0.10 0.03 -0.22 -0.04 1.67 1.53 2jv8A8 ARG 61 HG3 0.15 -0.04 -0.01 -0.04 1.67 1.73 2jv8A8 ARG 61 HD2 0.20 -0.05 -0.07 -0.04 3.22 3.26 2jv8A8 ARG 61 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.17 2jv8A8 ASP 62 H 0.07 0.35 -0.35 -0.55 8.40 7.92 2jv8A8 ASP 62 HA 0.07 0.09 0.60 -0.75 4.63 4.63 2jv8A8 ASP 62 HB2 0.05 -0.03 0.05 -0.04 2.71 2.75 2jv8A8 ASP 62 HB3 0.07 0.03 0.06 -0.04 2.70 2.83 2jv8A8 THR 63 H 0.12 0.58 -0.04 -0.55 8.28 8.38 2jv8A8 THR 63 HA 0.10 0.13 1.04 -0.75 4.39 4.90 2jv8A8 THR 63 HB 0.19 -0.15 0.05 -0.04 4.32 4.37 2jv8A8 THR 63 HG23 0.18 0.00 -0.08 -0.04 1.22 1.29 2jv8A8 VAL 64 H 0.07 0.20 0.13 -0.55 8.24 8.08 2jv8A8 VAL 64 HA 0.08 0.22 0.38 -0.75 4.13 4.06 2jv8A8 VAL 64 HB 0.03 0.04 0.09 -0.04 2.12 2.23 2jv8A8 VAL 64 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 2jv8A8 VAL 64 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 2jv8A8 GLU 65 H 0.04 0.02 -0.36 -0.55 8.60 7.75 2jv8A8 GLU 65 HA -0.07 0.13 0.39 -0.75 4.29 3.99 2jv8A8 GLU 65 HB2 -0.30 -0.00 0.00 -0.04 2.09 1.75 2jv8A8 GLU 65 HB3 -0.25 0.03 0.04 -0.04 1.99 1.76 2jv8A8 GLU 65 HG2 -0.06 0.04 0.04 -0.04 2.34 2.31 2jv8A8 GLU 65 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.25 2jv8A8 PHE 66 H 0.16 0.24 -0.36 -0.55 8.34 7.82 2jv8A8 PHE 66 HA 0.02 0.10 0.45 -0.75 4.62 4.43 2jv8A8 PHE 66 HB2 0.02 0.14 0.02 -0.04 3.15 3.29 2jv8A8 PHE 66 HB3 0.01 -0.09 0.09 -0.04 3.06 3.03 2jv8A8 PHE 66 HD2 0.01 0.08 -0.05 -0.04 7.28 7.28 2jv8A8 PHE 66 HE2 0.07 -0.00 0.00 -0.04 7.38 7.41 2jv8A8 PHE 66 HZ 0.12 0.01 -0.04 -0.04 7.32 7.37 2jv8A8 SER 67 H 0.07 0.38 -0.70 -0.55 8.46 7.66 2jv8A8 SER 67 HA 0.07 0.09 0.74 -0.75 4.49 4.63 2jv8A8 SER 67 HB2 0.07 0.03 -0.05 -0.04 3.95 3.97 2jv8A8 SER 67 HB3 0.04 0.11 0.05 -0.04 3.93 4.09 2jv8A8 GLY 68 H 0.02 0.08 0.09 -0.55 8.43 8.07 2jv8A8 GLY 68 HA2 0.00 0.23 0.73 -0.51 4.01 4.47 2jv8A8 GLY 68 HA3 0.01 -0.04 0.37 -0.51 4.01 3.84 2jv8A8 VAL 69 H 0.00 -0.08 0.18 -0.55 8.24 7.80 2jv8A8 VAL 69 HA -0.00 0.26 0.65 -0.75 4.13 4.28 2jv8A8 VAL 69 HB -0.00 0.08 -0.15 -0.04 2.12 2.00 2jv8A8 VAL 69 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 2jv8A8 VAL 69 HG23 -0.00 -0.01 0.11 -0.04 0.95 1.00 2jv8A8 LYS 70 H -0.00 -0.17 0.12 -0.55 8.42 7.81 2jv8A8 LYS 70 HA -0.01 -0.03 0.26 -0.75 4.32 3.79 2jv8A8 LYS 70 HB2 -0.02 0.18 0.18 -0.04 1.87 2.18 2jv8A8 LYS 70 HB3 -0.04 -0.06 -0.15 -0.04 1.79 1.50 2jv8A8 LYS 70 HG2 -0.03 0.26 -0.28 -0.04 1.46 1.38 2jv8A8 LYS 70 HG3 -0.01 -0.02 -0.39 -0.04 1.46 1.00 2jv8A8 LYS 70 HD2 -0.03 0.00 -0.10 -0.04 1.69 1.53 2jv8A8 LYS 70 HD3 -0.06 -0.11 -0.09 -0.04 1.68 1.38 2jv8A8 LYS 70 HE2 -0.04 0.17 0.02 -0.04 2.99 3.10 2jv8A8 LYS 70 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2jv8A8 GLU 71 H -0.01 0.71 0.03 -0.55 8.60 8.78 2jv8A8 GLU 71 HA -0.01 0.01 0.38 -0.75 4.29 3.91 2jv8A8 GLU 71 HB2 -0.01 -0.06 -0.11 -0.04 2.09 1.87 2jv8A8 GLU 71 HB3 -0.01 0.14 0.19 -0.04 1.99 2.27 2jv8A8 GLU 71 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.27 2jv8A8 GLU 71 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 2jv8A8 GLY 72 H -0.02 0.07 0.06 -0.55 8.43 7.99 2jv8A8 GLY 72 HA2 -0.02 0.21 0.72 -0.51 4.01 4.41 2jv8A8 GLY 72 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.74 2jv8A8 SER 73 H -0.02 0.08 0.04 -0.55 8.46 8.02 2jv8A8 SER 73 HA -0.01 0.28 0.73 -0.75 4.49 4.73 2jv8A8 SER 73 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2jv8A8 SER 73 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97