============================================================================= 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 14.338 1.806 8.935 -99.200 -91.000 HIS 4 0.900 6.676 -0.860 10.349 -99.200 -91.000 PHE 8 1.000 0.239 -8.619 5.121 -99.200 -91.000 TYR 30 0.840 -2.012 4.054 0.371 -99.200 -91.000 HIS 32 0.900 -5.507 10.176 2.963 -99.200 -91.000 TRP 39 1.040 -10.731 8.629 -0.353 -99.200 -91.000 TRP6 39 1.020 -11.653 7.052 1.141 -99.200 -91.000 TYR 43 0.840 -1.271 -0.343 -6.878 -99.200 -91.000 TYR 46 0.840 -14.439 4.505 -4.420 -99.200 -91.000 TYR 49 0.840 -8.408 2.269 3.004 -99.200 -91.000 PHE 66 1.000 2.123 -4.527 -4.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv8A15 MET 1 HA 0.02 -0.01 0.19 -0.75 4.52 3.98 2jv8A15 MET 1 HB2 0.06 -0.14 0.15 -0.04 2.15 2.17 2jv8A15 MET 1 HB3 0.03 0.02 -0.01 -0.04 2.03 2.03 2jv8A15 MET 1 HG2 0.03 0.01 0.06 -0.04 2.63 2.69 2jv8A15 MET 1 HG3 0.03 0.00 0.04 -0.04 2.56 2.59 2jv8A15 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2jv8A15 THR 2 H 0.10 0.12 0.13 -0.55 8.28 8.07 2jv8A15 THR 2 HA 0.05 0.07 0.42 -0.75 4.39 4.18 2jv8A15 THR 2 HB 0.09 0.00 0.14 -0.04 4.32 4.51 2jv8A15 THR 2 HG23 0.03 -0.05 0.05 -0.04 1.22 1.22 2jv8A15 HIS 3 H 0.29 0.09 0.06 -0.55 8.41 8.31 2jv8A15 HIS 3 HA 0.03 0.27 1.09 -0.75 4.63 5.27 2jv8A15 HIS 3 HB2 0.01 0.08 0.03 -0.04 3.26 3.34 2jv8A15 HIS 3 HB3 0.01 -0.10 0.06 -0.04 3.20 3.13 2jv8A15 HIS 3 HD2 0.01 -0.06 0.11 -0.04 6.97 6.98 2jv8A15 HIS 3 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 2jv8A15 HIS 4 H 0.10 0.71 0.35 -0.55 8.41 9.02 2jv8A15 HIS 4 HA -0.18 0.20 0.97 -0.75 4.63 4.86 2jv8A15 HIS 4 HB2 -0.05 0.04 -0.02 -0.04 3.26 3.19 2jv8A15 HIS 4 HB3 -0.04 -0.10 0.16 -0.04 3.20 3.17 2jv8A15 HIS 4 HD2 -0.03 -0.07 -0.16 -0.04 6.97 6.66 2jv8A15 HIS 4 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2jv8A15 THR 5 H -0.40 0.23 0.12 -0.55 8.28 7.67 2jv8A15 THR 5 HA -0.14 0.31 1.05 -0.75 4.39 4.86 2jv8A15 THR 5 HB -0.16 0.00 0.08 -0.04 4.32 4.20 2jv8A15 THR 5 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 2jv8A15 GLU 6 H -0.11 0.38 0.28 -0.55 8.60 8.61 2jv8A15 GLU 6 HA -0.11 0.10 0.71 -0.75 4.29 4.24 2jv8A15 GLU 6 HB2 -0.38 0.09 -0.38 -0.04 2.09 1.38 2jv8A15 GLU 6 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.82 2jv8A15 GLU 6 HG2 0.10 -0.02 -0.28 -0.04 2.34 2.09 2jv8A15 GLU 6 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 2jv8A15 VAL 7 H 0.01 0.22 0.14 -0.55 8.24 8.06 2jv8A15 VAL 7 HA 0.05 0.42 1.11 -0.75 4.13 4.96 2jv8A15 VAL 7 HB 0.01 -0.01 0.14 -0.04 2.12 2.21 2jv8A15 VAL 7 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 2jv8A15 VAL 7 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 2jv8A15 PHE 8 H 0.16 0.69 0.16 -0.55 8.34 8.81 2jv8A15 PHE 8 HA -0.00 0.17 0.96 -0.75 4.62 4.99 2jv8A15 PHE 8 HB2 -0.00 -0.03 -0.07 -0.04 3.15 3.01 2jv8A15 PHE 8 HB3 -0.01 0.02 0.13 -0.04 3.06 3.17 2jv8A15 PHE 8 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.16 2jv8A15 PHE 8 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2jv8A15 PHE 8 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 2jv8A15 GLU 9 H -0.29 0.24 0.11 -0.55 8.60 8.11 2jv8A15 GLU 9 HA -0.18 0.04 0.30 -0.75 4.29 3.69 2jv8A15 GLU 9 HB2 -0.10 0.20 -0.15 -0.04 2.09 2.00 2jv8A15 GLU 9 HB3 -0.12 0.06 0.15 -0.04 1.99 2.04 2jv8A15 GLU 9 HG2 -1.32 -0.15 -0.20 -0.04 2.34 0.63 2jv8A15 GLU 9 HG3 -0.35 0.10 -0.07 -0.04 2.34 1.97 2jv8A15 GLY 10 H -0.01 -0.06 -0.92 -0.55 8.43 6.90 2jv8A15 GLY 10 HA2 0.00 -0.00 0.17 -0.51 4.01 3.67 2jv8A15 GLY 10 HA3 0.01 0.28 0.79 -0.51 4.01 4.58 2jv8A15 GLY 11 H 0.09 0.64 -0.07 -0.55 8.43 8.54 2jv8A15 GLY 11 HA2 0.09 -0.00 0.52 -0.51 4.01 4.11 2jv8A15 GLY 11 HA3 0.14 0.16 0.21 -0.51 4.01 4.01 2jv8A15 THR 12 H 0.07 0.15 0.13 -0.55 8.28 8.08 2jv8A15 THR 12 HA 0.03 0.27 0.92 -0.75 4.39 4.86 2jv8A15 THR 12 HB 0.03 -0.17 0.22 -0.04 4.32 4.35 2jv8A15 THR 12 HG23 0.01 0.02 -0.09 -0.04 1.22 1.13 2jv8A15 ILE 13 H 0.02 0.86 0.41 -0.55 8.25 8.99 2jv8A15 ILE 13 HA 0.02 0.11 1.03 -0.75 4.18 4.59 2jv8A15 ILE 13 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 2jv8A15 ILE 13 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.32 2jv8A15 ILE 13 HG13 0.05 0.01 -0.20 -0.04 1.21 1.03 2jv8A15 ILE 13 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 2jv8A15 ILE 13 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 2jv8A15 ASP 14 H 0.01 0.72 0.40 -0.55 8.40 8.99 2jv8A15 ASP 14 HA 0.03 0.21 1.02 -0.75 4.63 5.14 2jv8A15 ASP 14 HB2 0.01 -0.05 0.12 -0.04 2.71 2.76 2jv8A15 ASP 14 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 2jv8A15 ILE 15 H 0.05 0.60 0.24 -0.55 8.25 8.60 2jv8A15 ILE 15 HA 0.02 0.28 1.12 -0.75 4.18 4.85 2jv8A15 ILE 15 HB 0.12 -0.06 0.21 -0.04 1.89 2.11 2jv8A15 ILE 15 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2jv8A15 ILE 15 HG13 0.07 -0.01 -0.23 -0.04 1.21 1.00 2jv8A15 ILE 15 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2jv8A15 ILE 15 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 2jv8A15 GLU 16 H 0.02 0.94 0.30 -0.55 8.60 9.31 2jv8A15 GLU 16 HA 0.08 0.15 0.99 -0.75 4.29 4.76 2jv8A15 GLU 16 HB2 0.02 0.05 0.01 -0.04 2.09 2.14 2jv8A15 GLU 16 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 2jv8A15 GLU 16 HG2 0.05 0.01 -0.08 -0.04 2.34 2.29 2jv8A15 GLU 16 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 2jv8A15 ASP 17 H 0.05 0.47 0.11 -0.55 8.40 8.48 2jv8A15 ASP 17 HA 0.02 0.11 0.39 -0.75 4.63 4.39 2jv8A15 ASP 17 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 2jv8A15 ASP 17 HB3 0.00 0.07 -0.13 -0.04 2.70 2.60 2jv8A15 ASP 18 H 0.01 0.14 -0.63 -0.55 8.40 7.38 2jv8A15 ASP 18 HA -0.01 -0.00 0.25 -0.75 4.63 4.12 2jv8A15 ASP 18 HB2 -0.01 -0.00 -0.10 -0.04 2.71 2.55 2jv8A15 ASP 18 HB3 -0.01 0.28 0.10 -0.04 2.70 3.03 2jv8A15 THR 19 H -0.01 0.60 -0.38 -0.55 8.28 7.94 2jv8A15 THR 19 HA -0.04 0.10 0.49 -0.75 4.39 4.18 2jv8A15 THR 19 HB -0.02 0.03 0.05 -0.04 4.32 4.34 2jv8A15 THR 19 HG23 -0.03 -0.01 0.08 -0.04 1.22 1.21 2jv8A15 SER 20 H -0.02 0.38 -0.14 -0.55 8.46 8.15 2jv8A15 SER 20 HA -0.04 0.13 0.84 -0.75 4.49 4.67 2jv8A15 SER 20 HB2 -0.00 0.06 0.23 -0.04 3.95 4.20 2jv8A15 SER 20 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 2jv8A15 LEU 21 H -0.07 0.27 0.11 -0.55 8.37 8.13 2jv8A15 LEU 21 HA -0.04 0.14 0.89 -0.75 4.35 4.58 2jv8A15 LEU 21 HB2 -0.11 0.02 -0.08 -0.04 1.64 1.43 2jv8A15 LEU 21 HB3 -0.19 0.06 0.15 -0.04 1.64 1.62 2jv8A15 LEU 21 HG -0.15 -0.04 -0.27 -0.04 1.64 1.14 2jv8A15 LEU 21 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 2jv8A15 LEU 21 HD23 -0.35 0.03 -0.01 -0.04 0.89 0.52 2jv8A15 THR 22 H -0.02 0.72 0.39 -0.55 8.28 8.82 2jv8A15 THR 22 HA -0.03 0.16 0.84 -0.75 4.39 4.60 2jv8A15 THR 22 HB -0.00 -0.17 -0.20 -0.04 4.32 3.90 2jv8A15 THR 22 HG23 -0.02 0.01 -0.39 -0.04 1.22 0.79 2jv8A15 ILE 23 H 0.01 0.88 0.25 -0.55 8.25 8.85 2jv8A15 ILE 23 HA 0.03 0.18 1.14 -0.75 4.18 4.77 2jv8A15 ILE 23 HB 0.13 0.02 0.14 -0.04 1.89 2.15 2jv8A15 ILE 23 HG12 -0.02 -0.00 -0.00 -0.04 1.49 1.43 2jv8A15 ILE 23 HG13 -0.04 -0.07 -0.32 -0.04 1.21 0.74 2jv8A15 ILE 23 HG23 0.17 0.02 -0.12 -0.04 0.93 0.95 2jv8A15 ILE 23 HD13 -0.15 -0.00 -0.04 -0.04 0.88 0.65 2jv8A15 ASN 24 H 0.04 0.60 0.25 -0.55 8.53 8.87 2jv8A15 ASN 24 HA 0.01 0.02 0.36 -0.75 4.76 4.39 2jv8A15 ASN 24 HB2 -0.00 0.18 -0.13 -0.04 2.88 2.88 2jv8A15 ASN 24 HB3 -0.03 0.05 0.26 -0.04 2.79 3.03 2jv8A15 ASN 24 HD21 -0.00 0.07 0.10 -0.04 7.03 7.16 2jv8A15 ASN 24 HD22 0.02 -0.06 0.12 -0.04 7.74 7.78 2jv8A15 GLY 25 H 0.01 0.04 -0.49 -0.55 8.43 7.44 2jv8A15 GLY 25 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 2jv8A15 GLY 25 HA3 -0.01 0.19 0.61 -0.51 4.01 4.29 2jv8A15 LYS 26 H 0.00 0.44 -0.52 -0.55 8.42 7.79 2jv8A15 LYS 26 HA 0.00 0.12 0.71 -0.75 4.32 4.40 2jv8A15 LYS 26 HB2 -0.03 0.04 -0.00 -0.04 1.87 1.84 2jv8A15 LYS 26 HB3 0.03 0.03 0.09 -0.04 1.79 1.91 2jv8A15 LYS 26 HG2 0.05 0.08 -0.17 -0.04 1.46 1.38 2jv8A15 LYS 26 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2jv8A15 LYS 26 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 2jv8A15 LYS 26 HD3 0.08 -0.04 -0.09 -0.04 1.68 1.59 2jv8A15 LYS 26 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.04 2jv8A15 LYS 26 HE3 0.12 0.03 -0.03 -0.04 2.99 3.07 2jv8A15 GLU 27 H 0.00 0.18 0.15 -0.55 8.60 8.39 2jv8A15 GLU 27 HA -0.03 0.15 0.68 -0.75 4.29 4.35 2jv8A15 GLU 27 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.23 2jv8A15 GLU 27 HB3 -0.03 0.02 0.01 -0.04 1.99 1.96 2jv8A15 GLU 27 HG2 -0.02 0.05 0.00 -0.04 2.34 2.33 2jv8A15 GLU 27 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 2jv8A15 ILE 28 H -0.07 0.32 0.20 -0.55 8.25 8.14 2jv8A15 ILE 28 HA 0.03 0.15 0.81 -0.75 4.18 4.42 2jv8A15 ILE 28 HB -0.19 -0.04 0.08 -0.04 1.89 1.70 2jv8A15 ILE 28 HG12 -0.00 0.12 -0.04 -0.04 1.49 1.53 2jv8A15 ILE 28 HG13 -0.06 -0.04 -0.04 -0.04 1.21 1.03 2jv8A15 ILE 28 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.55 2jv8A15 ILE 28 HD13 0.02 0.03 -0.17 -0.04 0.88 0.72 2jv8A15 SER 29 H -0.00 0.26 0.06 -0.55 8.46 8.23 2jv8A15 SER 29 HA -0.22 0.11 0.78 -0.75 4.49 4.40 2jv8A15 SER 29 HB2 -0.01 -0.00 0.10 -0.04 3.95 4.00 2jv8A15 SER 29 HB3 -0.04 0.06 0.02 -0.04 3.93 3.94 2jv8A15 TYR 30 H -0.31 0.16 0.16 -0.55 8.29 7.75 2jv8A15 TYR 30 HA -0.06 0.09 0.73 -0.75 4.56 4.57 2jv8A15 TYR 30 HB2 -0.07 -0.01 -0.09 -0.04 3.06 2.85 2jv8A15 TYR 30 HB3 -0.15 -0.03 -0.19 -0.04 2.98 2.58 2jv8A15 TYR 30 HD2 -0.13 -0.01 -0.09 -0.04 7.15 6.87 2jv8A15 TYR 30 HE2 -0.17 -0.01 -0.08 -0.04 6.85 6.54 2jv8A15 VAL 31 H 0.03 0.59 -0.02 -0.55 8.24 8.29 2jv8A15 VAL 31 HA 0.09 0.08 0.88 -0.75 4.13 4.43 2jv8A15 VAL 31 HB 0.02 0.13 0.29 -0.04 2.12 2.51 2jv8A15 VAL 31 HG13 0.11 0.05 -0.08 -0.04 0.97 1.01 2jv8A15 VAL 31 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 2jv8A15 HIS 32 H 0.20 0.29 0.05 -0.55 8.41 8.41 2jv8A15 HIS 32 HA 0.20 0.14 0.62 -0.75 4.63 4.83 2jv8A15 HIS 32 HB2 0.09 0.05 -0.01 -0.04 3.26 3.36 2jv8A15 HIS 32 HB3 0.11 0.01 0.09 -0.04 3.20 3.37 2jv8A15 HIS 32 HD2 -0.02 -0.04 -0.14 -0.04 6.97 6.73 2jv8A15 HIS 32 HE1 0.12 0.00 0.01 -0.04 7.75 7.84 2jv8A15 ASP 33 H 0.22 0.21 -0.51 -0.55 8.40 7.76 2jv8A15 ASP 33 HA 0.12 0.21 0.93 -0.75 4.63 5.13 2jv8A15 ASP 33 HB2 0.11 0.07 -0.11 -0.04 2.71 2.74 2jv8A15 ASP 33 HB3 0.10 0.04 -0.01 -0.04 2.70 2.79 2jv8A15 ALA 34 H 0.04 0.19 0.15 -0.55 8.40 8.23 2jv8A15 ALA 34 HA 0.06 0.21 0.60 -0.75 4.34 4.46 2jv8A15 ALA 34 HB3 -0.09 0.04 0.04 -0.04 1.41 1.35 2jv8A15 VAL 35 H 0.04 -0.01 -0.01 -0.55 8.24 7.71 2jv8A15 VAL 35 HA 0.02 0.20 0.53 -0.75 4.13 4.12 2jv8A15 VAL 35 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 2jv8A15 VAL 35 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 2jv8A15 VAL 35 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2jv8A15 LYS 36 H 0.06 -0.06 -0.24 -0.55 8.42 7.62 2jv8A15 LYS 36 HA 0.04 0.12 0.54 -0.75 4.32 4.27 2jv8A15 LYS 36 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.84 2jv8A15 LYS 36 HB3 0.05 0.09 0.05 -0.04 1.79 1.94 2jv8A15 LYS 36 HG2 0.05 0.02 -0.00 -0.04 1.46 1.48 2jv8A15 LYS 36 HG3 0.04 0.05 -0.01 -0.04 1.46 1.50 2jv8A15 LYS 36 HD2 0.04 -0.10 -0.13 -0.04 1.69 1.45 2jv8A15 LYS 36 HD3 0.06 -0.09 -0.03 -0.04 1.68 1.58 2jv8A15 LYS 36 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 2jv8A15 LYS 36 HE3 0.03 0.05 -0.04 -0.04 2.99 2.99 2jv8A15 ASN 37 H 0.07 -0.16 -0.88 -0.55 8.53 7.02 2jv8A15 ASN 37 HA 0.09 0.02 0.19 -0.75 4.76 4.32 2jv8A15 ASN 37 HB2 0.06 0.29 -0.01 -0.04 2.88 3.17 2jv8A15 ASN 37 HB3 0.08 -0.12 0.07 -0.04 2.79 2.78 2jv8A15 ASN 37 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.93 2jv8A15 ASN 37 HD22 0.04 0.01 -0.12 -0.04 7.74 7.63 2jv8A15 LYS 38 H 0.16 0.05 0.09 -0.55 8.42 8.16 2jv8A15 LYS 38 HA 0.26 -0.04 0.37 -0.75 4.32 4.16 2jv8A15 LYS 38 HB2 0.09 0.22 0.13 -0.04 1.87 2.26 2jv8A15 LYS 38 HB3 0.12 0.02 0.08 -0.04 1.79 1.96 2jv8A15 LYS 38 HG2 0.09 -0.04 -0.21 -0.04 1.46 1.25 2jv8A15 LYS 38 HG3 0.07 0.01 -0.05 -0.04 1.46 1.45 2jv8A15 LYS 38 HD2 0.16 -0.06 0.06 -0.04 1.69 1.81 2jv8A15 LYS 38 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.71 2jv8A15 LYS 38 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 2jv8A15 LYS 38 HE3 0.21 0.05 -0.01 -0.04 2.99 3.20 2jv8A15 TRP 39 H 0.21 -0.03 0.06 -0.55 7.97 7.66 2jv8A15 TRP 39 HA -0.07 0.23 0.35 -0.75 4.62 4.37 2jv8A15 TRP 39 HB2 -0.14 -0.04 0.02 -0.04 3.23 3.04 2jv8A15 TRP 39 HB3 -0.50 -0.03 0.03 -0.04 3.23 2.69 2jv8A15 TRP 39 HD1 -0.09 0.05 -0.18 -0.04 7.22 6.96 2jv8A15 TRP 39 HE1 -0.29 -0.01 -0.04 -0.04 10.20 9.82 2jv8A15 TRP 39 HE3 -0.45 -0.02 -0.06 -0.04 7.59 7.02 2jv8A15 TRP 39 HZ2 -0.14 -0.00 -0.02 -0.04 7.44 7.24 2jv8A15 TRP 39 HZ3 -0.21 0.05 -0.03 -0.04 7.13 6.90 2jv8A15 TRP 39 HH2 -0.19 0.03 -0.01 -0.04 7.19 6.97 2jv8A15 SER 40 H -1.20 0.32 0.25 -0.55 8.46 7.29 2jv8A15 SER 40 HA -0.83 -0.02 0.34 -0.75 4.49 3.22 2jv8A15 SER 40 HB2 -0.29 0.26 0.45 -0.04 3.95 4.34 2jv8A15 SER 40 HB3 -0.28 0.02 0.37 -0.04 3.93 4.00 2jv8A15 SER 41 H -0.28 0.18 0.16 -0.55 8.46 7.97 2jv8A15 SER 41 HA 0.10 0.11 0.74 -0.75 4.49 4.69 2jv8A15 SER 41 HB2 0.31 0.05 0.03 -0.04 3.95 4.29 2jv8A15 SER 41 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2jv8A15 ARG 42 H 0.03 0.24 0.10 -0.55 8.46 8.28 2jv8A15 ARG 42 HA -0.03 0.22 0.57 -0.75 4.34 4.35 2jv8A15 ARG 42 HB2 -0.15 0.02 0.18 -0.04 1.90 1.91 2jv8A15 ARG 42 HB3 -0.05 0.08 0.06 -0.04 1.80 1.85 2jv8A15 ARG 42 HG2 -0.09 -0.02 0.11 -0.04 1.67 1.63 2jv8A15 ARG 42 HG3 -0.45 -0.01 -0.05 -0.04 1.67 1.13 2jv8A15 ARG 42 HD2 -0.10 -0.01 0.03 -0.04 3.22 3.10 2jv8A15 ARG 42 HD3 -0.04 0.04 0.02 -0.04 3.22 3.21 2jv8A15 TYR 43 H 0.11 -0.16 -0.91 -0.55 8.29 6.78 2jv8A15 TYR 43 HA 0.04 0.24 0.82 -0.75 4.56 4.91 2jv8A15 TYR 43 HB2 -0.03 -0.13 -0.01 -0.04 3.06 2.86 2jv8A15 TYR 43 HB3 -0.02 0.07 -0.05 -0.04 2.98 2.95 2jv8A15 TYR 43 HD2 0.09 -0.04 -0.06 -0.04 7.15 7.10 2jv8A15 TYR 43 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.88 2jv8A15 LEU 44 H 0.10 -0.08 -0.14 -0.55 8.37 7.71 2jv8A15 LEU 44 HA 0.06 0.30 0.75 -0.75 4.35 4.71 2jv8A15 LEU 44 HB2 -0.03 -0.11 0.07 -0.04 1.64 1.53 2jv8A15 LEU 44 HB3 0.03 -0.05 0.01 -0.04 1.64 1.60 2jv8A15 LEU 44 HG 0.04 0.13 -0.04 -0.04 1.64 1.73 2jv8A15 LEU 44 HD13 0.01 -0.01 -0.38 -0.04 0.93 0.50 2jv8A15 LEU 44 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 2jv8A15 PRO 45 HA 0.01 0.04 0.74 -0.51 4.44 4.72 2jv8A15 PRO 45 HB2 0.46 -0.02 -0.05 -0.04 2.28 2.63 2jv8A15 PRO 45 HB3 0.12 0.20 0.00 -0.04 2.02 2.30 2jv8A15 PRO 45 HG2 0.14 -0.00 0.02 -0.04 2.03 2.15 2jv8A15 PRO 45 HG3 0.09 0.05 -0.08 -0.04 2.03 2.05 2jv8A15 PRO 45 HD2 0.09 0.09 0.07 -0.04 3.68 3.88 2jv8A15 PRO 45 HD3 0.07 0.17 -0.53 -0.04 3.65 3.32 2jv8A15 TYR 46 H -0.10 0.16 0.14 -0.55 8.29 7.93 2jv8A15 TYR 46 HA 0.17 -0.01 0.28 -0.75 4.56 4.24 2jv8A15 TYR 46 HB2 0.07 0.26 -0.09 -0.04 3.06 3.25 2jv8A15 TYR 46 HB3 0.09 -0.03 0.14 -0.04 2.98 3.14 2jv8A15 TYR 46 HD2 0.11 -0.02 -0.23 -0.04 7.15 6.97 2jv8A15 TYR 46 HE2 0.10 0.01 -0.02 -0.04 6.85 6.90 2jv8A15 THR 47 H 0.10 0.00 -0.74 -0.55 8.28 7.09 2jv8A15 THR 47 HA 0.06 0.15 0.45 -0.75 4.39 4.29 2jv8A15 THR 47 HB 0.12 -0.02 -0.21 -0.04 4.32 4.17 2jv8A15 THR 47 HG23 0.05 -0.01 0.00 -0.04 1.22 1.22 2jv8A15 GLN 48 H 0.01 0.16 0.06 -0.55 8.47 8.15 2jv8A15 GLN 48 HA -0.18 0.16 0.65 -0.75 4.36 4.24 2jv8A15 GLN 48 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 2jv8A15 GLN 48 HB3 -0.04 -0.00 -0.03 -0.04 2.02 1.91 2jv8A15 GLN 48 HG2 -0.00 0.00 -0.01 -0.04 2.40 2.34 2jv8A15 GLN 48 HG3 -0.01 -0.00 -0.00 -0.04 2.39 2.34 2jv8A15 GLN 48 HE21 -0.01 0.01 -0.49 -0.04 6.97 6.43 2jv8A15 GLN 48 HE22 -0.01 -0.01 -0.14 -0.04 7.69 7.49 2jv8A15 TYR 49 H -0.58 0.34 0.15 -0.55 8.29 7.64 2jv8A15 TYR 49 HA -0.06 0.15 0.72 -0.75 4.56 4.62 2jv8A15 TYR 49 HB2 -0.13 -0.07 -0.10 -0.04 3.06 2.72 2jv8A15 TYR 49 HB3 -0.13 0.09 -0.16 -0.04 2.98 2.74 2jv8A15 TYR 49 HD2 -0.15 -0.02 -0.36 -0.04 7.15 6.58 2jv8A15 TYR 49 HE2 -0.30 -0.01 -0.03 -0.04 6.85 6.46 2jv8A15 ASP 50 H 0.07 0.09 0.10 -0.55 8.40 8.12 2jv8A15 ASP 50 HA 0.02 0.22 0.62 -0.75 4.63 4.74 2jv8A15 ASP 50 HB2 0.01 0.05 0.02 -0.04 2.71 2.76 2jv8A15 ASP 50 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 2jv8A15 SER 51 H 0.06 0.01 0.10 -0.55 8.46 8.09 2jv8A15 SER 51 HA 0.05 0.34 0.87 -0.75 4.49 4.99 2jv8A15 SER 51 HB2 0.01 0.17 -0.14 -0.04 3.95 3.95 2jv8A15 SER 51 HB3 -0.02 -0.16 0.03 -0.04 3.93 3.75 2jv8A15 LEU 52 H -0.00 0.27 0.15 -0.55 8.37 8.24 2jv8A15 LEU 52 HA -0.17 0.14 0.43 -0.75 4.35 3.99 2jv8A15 LEU 52 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 2jv8A15 LEU 52 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 2jv8A15 LEU 52 HG 0.02 -0.03 0.09 -0.04 1.64 1.69 2jv8A15 LEU 52 HD13 -0.04 0.03 0.02 -0.04 0.93 0.91 2jv8A15 LEU 52 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2jv8A15 LEU 53 H -0.05 0.12 -0.07 -0.55 8.37 7.83 2jv8A15 LEU 53 HA -0.06 0.15 0.44 -0.75 4.35 4.12 2jv8A15 LEU 53 HB2 -0.08 0.06 0.07 -0.04 1.64 1.65 2jv8A15 LEU 53 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.52 2jv8A15 LEU 53 HG -0.15 0.07 -0.04 -0.04 1.64 1.49 2jv8A15 LEU 53 HD13 -0.06 0.00 -0.22 -0.04 0.93 0.61 2jv8A15 LEU 53 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.85 2jv8A15 ASP 54 H -0.07 -0.02 -0.42 -0.55 8.40 7.35 2jv8A15 ASP 54 HA -0.12 0.13 0.40 -0.75 4.63 4.28 2jv8A15 ASP 54 HB2 -0.03 0.05 0.10 -0.04 2.71 2.79 2jv8A15 ASP 54 HB3 -0.01 -0.05 0.18 -0.04 2.70 2.78 2jv8A15 LEU 55 H -0.18 0.39 -0.32 -0.55 8.37 7.71 2jv8A15 LEU 55 HA -0.30 0.07 0.42 -0.75 4.35 3.79 2jv8A15 LEU 55 HB2 -0.70 0.07 0.13 -0.04 1.64 1.10 2jv8A15 LEU 55 HB3 -0.63 0.12 0.08 -0.04 1.64 1.17 2jv8A15 LEU 55 HG -1.71 0.02 -0.01 -0.04 1.64 -0.11 2jv8A15 LEU 55 HD13 -1.84 -0.02 -0.03 -0.04 0.93 -1.00 2jv8A15 LEU 55 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.22 2jv8A15 ALA 56 H -0.15 0.44 -0.15 -0.55 8.40 8.00 2jv8A15 ALA 56 HA -0.10 0.03 0.34 -0.75 4.34 3.85 2jv8A15 ALA 56 HB3 -0.06 0.04 0.07 -0.04 1.41 1.41 2jv8A15 ARG 57 H -0.28 0.46 -0.27 -0.55 8.46 7.82 2jv8A15 ARG 57 HA -0.77 0.03 0.44 -0.75 4.34 3.29 2jv8A15 ARG 57 HB2 -0.44 0.09 0.12 -0.04 1.90 1.63 2jv8A15 ARG 57 HB3 -1.46 -0.01 -0.00 -0.04 1.80 0.29 2jv8A15 ARG 57 HG2 -0.87 -0.04 -0.02 -0.04 1.67 0.70 2jv8A15 ARG 57 HG3 -0.34 0.16 0.02 -0.04 1.67 1.46 2jv8A15 ARG 57 HD2 -0.18 -0.05 -0.07 -0.04 3.22 2.87 2jv8A15 ARG 57 HD3 -0.28 0.01 -0.03 -0.04 3.22 2.88 2jv8A15 ALA 58 H -0.24 0.44 -0.25 -0.55 8.40 7.81 2jv8A15 ALA 58 HA -0.07 0.02 0.36 -0.75 4.34 3.90 2jv8A15 ALA 58 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 2jv8A15 ILE 59 H -0.22 0.47 -0.31 -0.55 8.25 7.65 2jv8A15 ILE 59 HA -0.18 0.04 0.32 -0.75 4.18 3.61 2jv8A15 ILE 59 HB -0.42 0.16 0.11 -0.04 1.89 1.70 2jv8A15 ILE 59 HG12 -0.14 -0.11 -0.05 -0.04 1.49 1.15 2jv8A15 ILE 59 HG13 -0.20 0.31 0.01 -0.04 1.21 1.29 2jv8A15 ILE 59 HG23 -0.93 -0.02 -0.16 -0.04 0.93 -0.22 2jv8A15 ILE 59 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.64 2jv8A15 ILE 60 H -0.25 0.37 -0.15 -0.55 8.25 7.68 2jv8A15 ILE 60 HA -0.11 -0.01 0.39 -0.75 4.18 3.70 2jv8A15 ILE 60 HB 0.18 0.03 0.12 -0.04 1.89 2.17 2jv8A15 ILE 60 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 2jv8A15 ILE 60 HG13 -0.22 0.15 0.07 -0.04 1.21 1.17 2jv8A15 ILE 60 HG23 0.22 0.07 -0.01 -0.04 0.93 1.18 2jv8A15 ILE 60 HD13 0.06 -0.05 -0.12 -0.04 0.88 0.73 2jv8A15 ARG 61 H 0.06 0.56 -0.18 -0.55 8.46 8.35 2jv8A15 ARG 61 HA 0.21 0.01 0.30 -0.75 4.34 4.11 2jv8A15 ARG 61 HB2 0.36 0.09 0.06 -0.04 1.90 2.37 2jv8A15 ARG 61 HB3 0.10 0.06 0.05 -0.04 1.80 1.96 2jv8A15 ARG 61 HG2 0.11 0.02 -0.02 -0.04 1.67 1.75 2jv8A15 ARG 61 HG3 0.22 -0.05 0.03 -0.04 1.67 1.83 2jv8A15 ARG 61 HD2 0.26 -0.05 -0.07 -0.04 3.22 3.32 2jv8A15 ARG 61 HD3 0.10 0.01 -0.04 -0.04 3.22 3.24 2jv8A15 ASP 62 H 0.01 0.30 -0.49 -0.55 8.40 7.67 2jv8A15 ASP 62 HA 0.04 0.08 0.55 -0.75 4.63 4.55 2jv8A15 ASP 62 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2jv8A15 ASP 62 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 2jv8A15 THR 63 H 0.05 0.32 -0.39 -0.55 8.28 7.72 2jv8A15 THR 63 HA 0.10 0.16 0.90 -0.75 4.39 4.79 2jv8A15 THR 63 HB 0.28 -0.36 0.15 -0.04 4.32 4.36 2jv8A15 THR 63 HG23 0.14 0.01 -0.08 -0.04 1.22 1.26 2jv8A15 VAL 64 H 0.12 -0.06 0.19 -0.55 8.24 7.94 2jv8A15 VAL 64 HA 0.07 0.33 0.82 -0.75 4.13 4.60 2jv8A15 VAL 64 HB 0.05 -0.07 0.06 -0.04 2.12 2.11 2jv8A15 VAL 64 HG13 0.03 0.01 -0.04 -0.04 0.97 0.92 2jv8A15 VAL 64 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2jv8A15 GLU 65 H 0.09 -0.06 0.16 -0.55 8.60 8.24 2jv8A15 GLU 65 HA -0.02 0.16 0.42 -0.75 4.29 4.09 2jv8A15 GLU 65 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.08 2jv8A15 GLU 65 HB3 -0.15 0.03 0.06 -0.04 1.99 1.89 2jv8A15 GLU 65 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 2jv8A15 GLU 65 HG3 0.03 -0.05 0.09 -0.04 2.34 2.36 2jv8A15 PHE 66 H 0.26 0.01 -0.43 -0.55 8.34 7.63 2jv8A15 PHE 66 HA -0.01 0.08 0.56 -0.75 4.62 4.49 2jv8A15 PHE 66 HB2 -0.00 0.10 0.04 -0.04 3.15 3.24 2jv8A15 PHE 66 HB3 -0.01 -0.07 0.04 -0.04 3.06 2.99 2jv8A15 PHE 66 HD2 -0.05 -0.06 -0.08 -0.04 7.28 7.05 2jv8A15 PHE 66 HE2 -0.15 0.01 -0.07 -0.04 7.38 7.13 2jv8A15 PHE 66 HZ -0.58 -0.00 -0.08 -0.04 7.32 6.62 2jv8A15 SER 67 H -0.00 0.55 -0.17 -0.55 8.46 8.29 2jv8A15 SER 67 HA 0.05 -0.02 -0.04 -0.75 4.49 3.73 2jv8A15 SER 67 HB2 0.06 0.17 -0.25 -0.04 3.95 3.89 2jv8A15 SER 67 HB3 0.03 0.14 -0.10 -0.04 3.93 3.96 2jv8A15 GLY 68 H 0.02 0.35 0.06 -0.55 8.43 8.30 2jv8A15 GLY 68 HA2 -0.01 0.23 0.88 -0.51 4.01 4.60 2jv8A15 GLY 68 HA3 -0.00 -0.07 0.40 -0.51 4.01 3.82 2jv8A15 VAL 69 H 0.00 0.11 0.10 -0.55 8.24 7.90 2jv8A15 VAL 69 HA -0.00 0.20 0.80 -0.75 4.13 4.37 2jv8A15 VAL 69 HB -0.00 -0.03 0.22 -0.04 2.12 2.27 2jv8A15 VAL 69 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 2jv8A15 VAL 69 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.90 2jv8A15 LYS 70 H -0.00 0.38 -0.03 -0.55 8.42 8.22 2jv8A15 LYS 70 HA -0.01 0.10 0.91 -0.75 4.32 4.57 2jv8A15 LYS 70 HB2 0.00 -0.04 -0.14 -0.04 1.87 1.65 2jv8A15 LYS 70 HB3 -0.00 0.03 0.09 -0.04 1.79 1.86 2jv8A15 LYS 70 HG2 -0.01 -0.12 -0.07 -0.04 1.46 1.22 2jv8A15 LYS 70 HG3 -0.01 0.17 0.04 -0.04 1.46 1.63 2jv8A15 LYS 70 HD2 -0.01 -0.04 -0.18 -0.04 1.69 1.42 2jv8A15 LYS 70 HD3 -0.01 0.13 -0.34 -0.04 1.68 1.42 2jv8A15 LYS 70 HE2 -0.02 -0.05 -0.16 -0.04 2.99 2.72 2jv8A15 LYS 70 HE3 -0.03 -0.09 -0.15 -0.04 2.99 2.67 2jv8A15 GLU 71 H -0.01 0.16 0.10 -0.55 8.60 8.30 2jv8A15 GLU 71 HA -0.01 0.26 0.90 -0.75 4.29 4.69 2jv8A15 GLU 71 HB2 -0.01 -0.10 0.12 -0.04 2.09 2.06 2jv8A15 GLU 71 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.88 2jv8A15 GLU 71 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.25 2jv8A15 GLU 71 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 2jv8A15 GLY 72 H -0.01 0.08 0.11 -0.55 8.43 8.07 2jv8A15 GLY 72 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 2jv8A15 GLY 72 HA3 -0.01 0.17 0.72 -0.51 4.01 4.38 2jv8A15 SER 73 H -0.01 0.19 0.05 -0.55 8.46 8.14 2jv8A15 SER 73 HA -0.01 0.28 0.58 -0.75 4.49 4.59 2jv8A15 SER 73 HB2 -0.01 -0.00 -0.22 -0.04 3.95 3.68 2jv8A15 SER 73 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91