============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 -18.629 13.030 -10.552 -99.200 -91.000 HIS 24 0.900 -0.409 7.680 -14.691 -99.200 -91.000 TYR 36 0.840 -20.945 -0.026 -24.901 -99.200 -91.000 PHE 50 1.000 -11.281 21.510 -19.421 -99.200 -91.000 TYR 64 0.840 1.322 14.924 -20.096 -99.200 -91.000 HIS 73 0.900 -19.806 21.209 -19.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvcA4 GLY 1 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.62 2jvcA4 GLY 1 HA3 -0.01 -0.06 0.17 -0.51 4.01 3.60 2jvcA4 PRO 2 HA -0.02 0.01 0.46 -0.51 4.44 4.38 2jvcA4 PRO 2 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.21 2jvcA4 PRO 2 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2jvcA4 PRO 2 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.11 2jvcA4 PRO 2 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2jvcA4 PRO 2 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 2jvcA4 PRO 2 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 2jvcA4 LEU 3 H -0.02 0.24 0.20 -0.55 8.37 8.25 2jvcA4 LEU 3 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 2jvcA4 LEU 3 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.56 2jvcA4 LEU 3 HB3 -0.01 0.19 -0.15 -0.04 1.64 1.62 2jvcA4 LEU 3 HG -0.01 0.16 -0.07 -0.04 1.64 1.68 2jvcA4 LEU 3 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2jvcA4 LEU 3 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 2jvcA4 GLY 4 H -0.01 0.21 -0.03 -0.55 8.43 8.04 2jvcA4 GLY 4 HA2 -0.02 0.12 0.39 -0.51 4.01 3.99 2jvcA4 GLY 4 HA3 -0.03 -0.05 0.31 -0.51 4.01 3.74 2jvcA4 SER 5 H -0.03 0.09 0.00 -0.55 8.46 7.98 2jvcA4 SER 5 HA 0.01 0.18 0.74 -0.75 4.49 4.66 2jvcA4 SER 5 HB2 -0.07 -0.07 0.15 -0.04 3.95 3.91 2jvcA4 SER 5 HB3 -0.02 0.08 0.32 -0.04 3.93 4.27 2jvcA4 MET 6 H -0.01 0.47 0.28 -0.55 8.47 8.66 2jvcA4 MET 6 HA 0.00 0.17 0.66 -0.75 4.52 4.60 2jvcA4 MET 6 HB2 0.01 0.15 -0.12 -0.04 2.15 2.15 2jvcA4 MET 6 HB3 0.03 0.03 -0.18 -0.04 2.03 1.87 2jvcA4 MET 6 HG2 0.01 0.21 -0.08 -0.04 2.63 2.74 2jvcA4 MET 6 HG3 0.03 0.03 -0.37 -0.04 2.56 2.21 2jvcA4 MET 6 HE3 0.08 0.03 -0.15 -0.04 2.10 2.01 2jvcA4 GLN 7 H -0.01 0.25 0.35 -0.55 8.47 8.52 2jvcA4 GLN 7 HA -0.05 0.11 1.09 -0.75 4.36 4.75 2jvcA4 GLN 7 HB2 -0.09 0.20 0.02 -0.04 2.15 2.23 2jvcA4 GLN 7 HB3 -0.13 -0.07 -0.20 -0.04 2.02 1.59 2jvcA4 GLN 7 HG2 -0.05 -0.04 -0.30 -0.04 2.40 1.97 2jvcA4 GLN 7 HG3 -0.03 -0.13 -0.44 -0.04 2.39 1.75 2jvcA4 GLN 7 HE21 -0.03 -0.04 -0.18 -0.04 6.97 6.69 2jvcA4 GLN 7 HE22 -0.03 0.04 -0.11 -0.04 7.69 7.55 2jvcA4 ILE 8 H -0.09 0.62 0.37 -0.55 8.25 8.60 2jvcA4 ILE 8 HA 0.02 -0.03 0.95 -0.75 4.18 4.36 2jvcA4 ILE 8 HB 0.01 0.04 -0.13 -0.04 1.89 1.77 2jvcA4 ILE 8 HG12 -0.01 -0.00 -0.34 -0.04 1.49 1.09 2jvcA4 ILE 8 HG13 -0.03 0.16 0.04 -0.04 1.21 1.34 2jvcA4 ILE 8 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 2jvcA4 ILE 8 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 2jvcA4 PHE 9 H 0.16 0.64 0.31 -0.55 8.34 8.90 2jvcA4 PHE 9 HA 0.03 0.39 1.13 -0.75 4.62 5.41 2jvcA4 PHE 9 HB2 0.03 0.02 -0.10 -0.04 3.15 3.06 2jvcA4 PHE 9 HB3 0.04 -0.07 -0.04 -0.04 3.06 2.95 2jvcA4 PHE 9 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.09 2jvcA4 PHE 9 HE2 0.02 0.01 -0.24 -0.04 7.38 7.13 2jvcA4 PHE 9 HZ 0.01 0.01 -0.12 -0.04 7.32 7.18 2jvcA4 VAL 10 H 0.18 0.70 0.36 -0.55 8.24 8.94 2jvcA4 VAL 10 HA 0.13 0.18 1.01 -0.75 4.13 4.70 2jvcA4 VAL 10 HB 0.07 -0.01 0.04 -0.04 2.12 2.18 2jvcA4 VAL 10 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 2jvcA4 VAL 10 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 2jvcA4 LYS 11 H 0.13 0.39 0.29 -0.55 8.42 8.68 2jvcA4 LYS 11 HA 0.08 0.40 1.03 -0.75 4.32 5.07 2jvcA4 LYS 11 HB2 0.07 -0.01 -0.02 -0.04 1.87 1.88 2jvcA4 LYS 11 HB3 0.13 0.02 0.29 -0.04 1.79 2.19 2jvcA4 LYS 11 HG2 0.00 0.07 -0.23 -0.04 1.46 1.26 2jvcA4 LYS 11 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.28 2jvcA4 LYS 11 HD2 -0.07 0.01 -0.07 -0.04 1.69 1.53 2jvcA4 LYS 11 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 2jvcA4 LYS 11 HE2 -0.26 -0.08 -0.02 -0.04 2.99 2.60 2jvcA4 LYS 11 HE3 -0.17 0.04 -0.07 -0.04 2.99 2.75 2jvcA4 THR 12 H 0.05 0.48 0.31 -0.55 8.28 8.57 2jvcA4 THR 12 HA 0.04 0.21 0.58 -0.75 4.39 4.46 2jvcA4 THR 12 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 2jvcA4 THR 12 HG23 0.04 0.08 0.01 -0.04 1.22 1.32 2jvcA4 LEU 13 H 0.02 0.13 0.29 -0.55 8.37 8.26 2jvcA4 LEU 13 HA -0.00 0.14 0.47 -0.75 4.35 4.20 2jvcA4 LEU 13 HB2 0.01 -0.16 0.36 -0.04 1.64 1.81 2jvcA4 LEU 13 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 2jvcA4 LEU 13 HG -0.00 0.03 0.15 -0.04 1.64 1.77 2jvcA4 LEU 13 HD13 -0.00 0.00 0.08 -0.04 0.93 0.97 2jvcA4 LEU 13 HD23 0.00 0.05 0.08 -0.04 0.89 0.98 2jvcA4 THR 14 H 0.01 -0.04 -0.52 -0.55 8.28 7.18 2jvcA4 THR 14 HA -0.00 0.19 0.60 -0.75 4.39 4.42 2jvcA4 THR 14 HB 0.00 0.06 0.09 -0.04 4.32 4.44 2jvcA4 THR 14 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.13 2jvcA4 GLY 15 H -0.00 0.49 -0.49 -0.55 8.43 7.87 2jvcA4 GLY 15 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 2jvcA4 GLY 15 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 2jvcA4 LYS 16 H 0.02 0.07 0.06 -0.55 8.42 8.02 2jvcA4 LYS 16 HA 0.02 0.23 0.95 -0.75 4.32 4.77 2jvcA4 LYS 16 HB2 0.02 -0.03 -0.18 -0.04 1.87 1.64 2jvcA4 LYS 16 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 2jvcA4 LYS 16 HG2 0.02 0.06 0.03 -0.04 1.46 1.54 2jvcA4 LYS 16 HG3 0.02 0.00 -0.07 -0.04 1.46 1.37 2jvcA4 LYS 16 HD2 0.05 0.07 -0.44 -0.04 1.69 1.33 2jvcA4 LYS 16 HD3 0.03 0.04 -0.08 -0.04 1.68 1.63 2jvcA4 LYS 16 HE2 0.03 -0.09 -0.10 -0.04 2.99 2.79 2jvcA4 LYS 16 HE3 0.04 -0.03 -0.21 -0.04 2.99 2.75 2jvcA4 THR 17 H 0.04 0.21 0.11 -0.55 8.28 8.09 2jvcA4 THR 17 HA 0.13 0.16 0.73 -0.75 4.39 4.66 2jvcA4 THR 17 HB 0.11 0.02 -0.07 -0.04 4.32 4.34 2jvcA4 THR 17 HG23 -0.11 0.01 -0.09 -0.04 1.22 0.99 2jvcA4 ILE 18 H 0.23 0.50 0.36 -0.55 8.25 8.80 2jvcA4 ILE 18 HA 0.10 0.19 0.97 -0.75 4.18 4.68 2jvcA4 ILE 18 HB 0.05 0.03 -0.08 -0.04 1.89 1.84 2jvcA4 ILE 18 HG12 -0.02 -0.04 -0.39 -0.04 1.49 0.99 2jvcA4 ILE 18 HG13 -0.01 0.02 0.07 -0.04 1.21 1.24 2jvcA4 ILE 18 HG23 0.07 -0.03 0.10 -0.04 0.93 1.03 2jvcA4 ILE 18 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.77 2jvcA4 THR 19 H -0.09 0.22 0.19 -0.55 8.28 8.05 2jvcA4 THR 19 HA -0.53 0.37 1.11 -0.75 4.39 4.59 2jvcA4 THR 19 HB -0.28 0.00 -0.06 -0.04 4.32 3.93 2jvcA4 THR 19 HG23 -1.00 0.00 -0.11 -0.04 1.22 0.07 2jvcA4 ILE 20 H -0.20 0.50 0.31 -0.55 8.25 8.31 2jvcA4 ILE 20 HA -0.08 0.16 0.82 -0.75 4.18 4.32 2jvcA4 ILE 20 HB -0.04 0.02 -0.12 -0.04 1.89 1.71 2jvcA4 ILE 20 HG12 -0.04 0.03 -0.22 -0.04 1.49 1.21 2jvcA4 ILE 20 HG13 -0.07 0.00 0.15 -0.04 1.21 1.25 2jvcA4 ILE 20 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2jvcA4 ILE 20 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 2jvcA4 ASP 21 H -0.06 0.19 0.12 -0.55 8.40 8.10 2jvcA4 ASP 21 HA -0.05 0.18 0.88 -0.75 4.63 4.89 2jvcA4 ASP 21 HB2 -0.03 -0.00 -0.09 -0.04 2.71 2.54 2jvcA4 ASP 21 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.59 2jvcA4 VAL 22 H -0.03 0.64 0.37 -0.55 8.24 8.67 2jvcA4 VAL 22 HA -0.04 0.17 0.83 -0.75 4.13 4.35 2jvcA4 VAL 22 HB -0.03 -0.05 0.02 -0.04 2.12 2.03 2jvcA4 VAL 22 HG13 -0.03 0.04 -0.38 -0.04 0.97 0.56 2jvcA4 VAL 22 HG23 -0.02 0.01 -0.37 -0.04 0.95 0.53 2jvcA4 ASP 23 H -0.06 0.18 0.15 -0.55 8.40 8.13 2jvcA4 ASP 23 HA -0.09 0.20 0.99 -0.75 4.63 4.97 2jvcA4 ASP 23 HB2 -0.18 -0.04 0.01 -0.04 2.71 2.46 2jvcA4 ASP 23 HB3 -0.27 0.07 0.12 -0.04 2.70 2.58 2jvcA4 HIS 24 H -0.25 0.25 0.14 -0.55 8.41 8.00 2jvcA4 HIS 24 HA -0.01 0.04 0.37 -0.75 4.63 4.28 2jvcA4 HIS 24 HB2 0.04 0.10 0.07 -0.04 3.26 3.43 2jvcA4 HIS 24 HB3 0.02 0.06 0.11 -0.04 3.20 3.36 2jvcA4 HIS 24 HD2 0.01 0.04 0.05 -0.04 6.97 7.03 2jvcA4 HIS 24 HE1 0.02 0.04 -0.03 -0.04 7.75 7.73 2jvcA4 ALA 25 H -0.36 -0.04 -0.59 -0.55 8.40 6.86 2jvcA4 ALA 25 HA 0.04 0.18 0.58 -0.75 4.34 4.39 2jvcA4 ALA 25 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 2jvcA4 ASP 26 H -0.05 0.35 -0.51 -0.55 8.40 7.65 2jvcA4 ASP 26 HA -0.03 0.20 0.77 -0.75 4.63 4.81 2jvcA4 ASP 26 HB2 -0.03 0.14 0.10 -0.04 2.71 2.87 2jvcA4 ASP 26 HB3 -0.03 -0.14 0.20 -0.04 2.70 2.69 2jvcA4 THR 27 H -0.02 0.20 0.20 -0.55 8.28 8.10 2jvcA4 THR 27 HA -0.03 0.05 0.75 -0.75 4.39 4.41 2jvcA4 THR 27 HB -0.02 0.06 0.14 -0.04 4.32 4.46 2jvcA4 THR 27 HG23 -0.03 0.05 0.03 -0.04 1.22 1.22 2jvcA4 VAL 28 H -0.03 0.27 0.12 -0.55 8.24 8.06 2jvcA4 VAL 28 HA -0.01 0.04 0.32 -0.75 4.13 3.72 2jvcA4 VAL 28 HB -0.01 -0.10 0.22 -0.04 2.12 2.18 2jvcA4 VAL 28 HG13 -0.00 0.05 -0.09 -0.04 0.97 0.89 2jvcA4 VAL 28 HG23 -0.03 -0.11 -0.50 -0.04 0.95 0.27 2jvcA4 GLY 29 H -0.01 0.34 0.03 -0.55 8.43 8.25 2jvcA4 GLY 29 HA2 -0.00 0.11 0.38 -0.51 4.01 3.98 2jvcA4 GLY 29 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 2jvcA4 ALA 30 H -0.01 0.06 -0.27 -0.55 8.40 7.64 2jvcA4 ALA 30 HA 0.00 0.08 0.40 -0.75 4.34 4.08 2jvcA4 ALA 30 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2jvcA4 VAL 31 H -0.00 0.42 -0.18 -0.55 8.24 7.93 2jvcA4 VAL 31 HA 0.00 0.03 0.38 -0.75 4.13 3.79 2jvcA4 VAL 31 HB 0.00 0.15 0.12 -0.04 2.12 2.35 2jvcA4 VAL 31 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 2jvcA4 VAL 31 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 2jvcA4 LYS 32 H 0.01 0.60 -0.13 -0.55 8.42 8.35 2jvcA4 LYS 32 HA 0.04 0.00 0.33 -0.75 4.32 3.94 2jvcA4 LYS 32 HB2 0.01 0.10 0.16 -0.04 1.87 2.11 2jvcA4 LYS 32 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 2jvcA4 LYS 32 HG2 0.01 0.17 0.02 -0.04 1.46 1.63 2jvcA4 LYS 32 HG3 0.03 -0.07 -0.00 -0.04 1.46 1.37 2jvcA4 LYS 32 HD2 0.02 -0.06 -0.10 -0.04 1.69 1.51 2jvcA4 LYS 32 HD3 0.01 0.06 -0.06 -0.04 1.68 1.65 2jvcA4 LYS 32 HE2 0.01 0.16 0.02 -0.04 2.99 3.14 2jvcA4 LYS 32 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 2jvcA4 ALA 33 H 0.04 0.40 -0.26 -0.55 8.40 8.03 2jvcA4 ALA 33 HA 0.14 0.02 0.45 -0.75 4.34 4.20 2jvcA4 ALA 33 HB3 0.06 0.04 0.10 -0.04 1.41 1.58 2jvcA4 LYS 34 H 0.05 0.39 -0.19 -0.55 8.42 8.12 2jvcA4 LYS 34 HA 0.02 0.04 0.41 -0.75 4.32 4.04 2jvcA4 LYS 34 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 2jvcA4 LYS 34 HB3 0.01 0.12 0.15 -0.04 1.79 2.03 2jvcA4 LYS 34 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.36 2jvcA4 LYS 34 HG3 -0.02 -0.00 -0.17 -0.04 1.46 1.23 2jvcA4 LYS 34 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2jvcA4 LYS 34 HD3 -0.02 -0.01 0.09 -0.04 1.68 1.70 2jvcA4 LYS 34 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2jvcA4 LYS 34 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2jvcA4 ILE 35 H 0.04 0.51 -0.16 -0.55 8.25 8.09 2jvcA4 ILE 35 HA 0.00 0.05 0.41 -0.75 4.18 3.89 2jvcA4 ILE 35 HB 0.05 0.12 0.04 -0.04 1.89 2.05 2jvcA4 ILE 35 HG12 0.02 0.28 -0.00 -0.04 1.49 1.75 2jvcA4 ILE 35 HG13 0.03 -0.06 -0.11 -0.04 1.21 1.03 2jvcA4 ILE 35 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.79 2jvcA4 ILE 35 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 2jvcA4 TYR 36 H 0.16 0.45 -0.25 -0.55 8.29 8.09 2jvcA4 TYR 36 HA 0.00 -0.09 0.46 -0.75 4.56 4.18 2jvcA4 TYR 36 HB2 0.00 0.10 0.21 -0.04 3.06 3.33 2jvcA4 TYR 36 HB3 -0.00 0.08 0.28 -0.04 2.98 3.30 2jvcA4 TYR 36 HD2 -0.00 0.13 0.03 -0.04 7.15 7.26 2jvcA4 TYR 36 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.71 2jvcA4 ASP 37 H -0.20 0.43 -0.21 -0.55 8.40 7.88 2jvcA4 ASP 37 HA -0.76 0.06 0.43 -0.75 4.63 3.62 2jvcA4 ASP 37 HB2 -0.29 0.01 0.10 -0.04 2.71 2.48 2jvcA4 ASP 37 HB3 -0.16 0.07 0.01 -0.04 2.70 2.59 2jvcA4 LYS 38 H -0.11 0.27 -0.29 -0.55 8.42 7.74 2jvcA4 LYS 38 HA -0.07 0.01 0.37 -0.75 4.32 3.88 2jvcA4 LYS 38 HB2 -0.03 0.01 0.26 -0.04 1.87 2.07 2jvcA4 LYS 38 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 2jvcA4 LYS 38 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 2jvcA4 LYS 38 HG3 -0.04 0.00 0.08 -0.04 1.46 1.46 2jvcA4 LYS 38 HD2 -0.03 0.02 -0.23 -0.04 1.69 1.41 2jvcA4 LYS 38 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.52 2jvcA4 LYS 38 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2jvcA4 LYS 38 HE3 -0.04 0.04 0.06 -0.04 2.99 3.01 2jvcA4 GLU 39 H -0.06 0.26 -0.24 -0.55 8.60 8.01 2jvcA4 GLU 39 HA -0.03 0.20 0.92 -0.75 4.29 4.62 2jvcA4 GLU 39 HB2 0.00 -0.02 -0.09 -0.04 2.09 1.94 2jvcA4 GLU 39 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.89 2jvcA4 GLU 39 HG2 -0.00 0.24 0.10 -0.04 2.34 2.64 2jvcA4 GLU 39 HG3 0.02 -0.17 0.06 -0.04 2.34 2.20 2jvcA4 GLY 40 H -0.04 -0.01 0.18 -0.55 8.43 8.01 2jvcA4 GLY 40 HA2 -0.09 0.14 0.37 -0.51 4.01 3.91 2jvcA4 GLY 40 HA3 -0.02 0.16 0.98 -0.51 4.01 4.62 2jvcA4 ILE 41 H 0.12 0.16 0.29 -0.55 8.25 8.27 2jvcA4 ILE 41 HA 0.09 0.25 0.93 -0.75 4.18 4.69 2jvcA4 ILE 41 HB 0.06 0.01 -0.04 -0.04 1.89 1.88 2jvcA4 ILE 41 HG12 0.05 0.01 -0.07 -0.04 1.49 1.43 2jvcA4 ILE 41 HG13 0.11 -0.03 0.02 -0.04 1.21 1.27 2jvcA4 ILE 41 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 2jvcA4 ILE 41 HD13 0.06 -0.00 -0.21 -0.04 0.88 0.68 2jvcA4 PRO 42 HA -0.04 0.16 0.48 -0.51 4.44 4.52 2jvcA4 PRO 42 HB2 -0.01 -0.16 0.05 -0.04 2.28 2.12 2jvcA4 PRO 42 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 2jvcA4 PRO 42 HG2 0.02 -0.07 0.08 -0.04 2.03 2.02 2jvcA4 PRO 42 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 2jvcA4 PRO 42 HD2 0.04 0.06 0.17 -0.04 3.68 3.92 2jvcA4 PRO 42 HD3 0.05 0.24 0.18 -0.04 3.65 4.07 2jvcA4 PRO 43 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2jvcA4 PRO 43 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.15 2jvcA4 PRO 43 HB3 0.02 0.15 -0.06 -0.04 2.02 2.09 2jvcA4 PRO 43 HG2 -0.13 -0.02 0.08 -0.04 2.03 1.92 2jvcA4 PRO 43 HG3 -0.24 0.08 0.07 -0.04 2.03 1.90 2jvcA4 PRO 43 HD2 -0.18 0.04 0.27 -0.04 3.68 3.76 2jvcA4 PRO 43 HD3 -0.19 0.40 0.34 -0.04 3.65 4.17 2jvcA4 ASP 44 H -0.05 0.12 -0.12 -0.55 8.40 7.80 2jvcA4 ASP 44 HA -0.02 0.16 0.52 -0.75 4.63 4.54 2jvcA4 ASP 44 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 2jvcA4 ASP 44 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.60 2jvcA4 GLN 45 H -0.01 0.07 -0.56 -0.55 8.47 7.42 2jvcA4 GLN 45 HA 0.00 0.19 0.72 -0.75 4.36 4.52 2jvcA4 GLN 45 HB2 0.00 0.03 0.02 -0.04 2.15 2.17 2jvcA4 GLN 45 HB3 0.01 -0.09 -0.09 -0.04 2.02 1.80 2jvcA4 GLN 45 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 2jvcA4 GLN 45 HG3 -0.01 0.00 -0.17 -0.04 2.39 2.18 2jvcA4 GLN 45 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2jvcA4 GLN 45 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 2jvcA4 GLN 46 H 0.01 0.12 -0.30 -0.55 8.47 7.75 2jvcA4 GLN 46 HA 0.02 0.06 0.98 -0.75 4.36 4.67 2jvcA4 GLN 46 HB2 0.03 -0.03 -0.09 -0.04 2.15 2.01 2jvcA4 GLN 46 HB3 0.03 -0.02 -0.06 -0.04 2.02 1.93 2jvcA4 GLN 46 HG2 0.04 -0.02 -0.12 -0.04 2.40 2.26 2jvcA4 GLN 46 HG3 0.02 0.23 0.13 -0.04 2.39 2.73 2jvcA4 GLN 46 HE21 0.05 -0.00 -0.17 -0.04 6.97 6.81 2jvcA4 GLN 46 HE22 0.04 -0.04 -0.16 -0.04 7.69 7.49 2jvcA4 ARG 47 H 0.03 0.62 0.29 -0.55 8.46 8.84 2jvcA4 ARG 47 HA 0.02 0.15 0.82 -0.75 4.34 4.58 2jvcA4 ARG 47 HB2 0.02 0.04 0.04 -0.04 1.90 1.96 2jvcA4 ARG 47 HB3 0.02 -0.03 0.10 -0.04 1.80 1.86 2jvcA4 ARG 47 HG2 0.01 0.08 -0.76 -0.04 1.67 0.96 2jvcA4 ARG 47 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.49 2jvcA4 ARG 47 HD2 0.01 -0.06 0.11 -0.04 3.22 3.25 2jvcA4 ARG 47 HD3 0.01 0.09 -0.01 -0.04 3.22 3.26 2jvcA4 LEU 48 H 0.03 0.18 0.24 -0.55 8.37 8.27 2jvcA4 LEU 48 HA 0.06 0.19 0.99 -0.75 4.35 4.84 2jvcA4 LEU 48 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 2jvcA4 LEU 48 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 2jvcA4 LEU 48 HG 0.03 0.00 -0.07 -0.04 1.64 1.55 2jvcA4 LEU 48 HD13 0.04 -0.00 -0.34 -0.04 0.93 0.59 2jvcA4 LEU 48 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 2jvcA4 ILE 49 H 0.08 0.58 0.30 -0.55 8.25 8.67 2jvcA4 ILE 49 HA 0.07 0.27 0.83 -0.75 4.18 4.60 2jvcA4 ILE 49 HB 0.09 0.08 0.02 -0.04 1.89 2.04 2jvcA4 ILE 49 HG12 0.05 0.07 -0.29 -0.04 1.49 1.28 2jvcA4 ILE 49 HG13 0.05 0.14 -0.26 -0.04 1.21 1.10 2jvcA4 ILE 49 HG23 0.06 -0.02 -0.33 -0.04 0.93 0.60 2jvcA4 ILE 49 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.68 2jvcA4 PHE 50 H 0.15 0.90 0.21 -0.55 8.34 9.04 2jvcA4 PHE 50 HA -0.12 0.12 1.08 -0.75 4.62 4.95 2jvcA4 PHE 50 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.03 2jvcA4 PHE 50 HB3 -0.02 0.05 0.14 -0.04 3.06 3.19 2jvcA4 PHE 50 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 2jvcA4 PHE 50 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2jvcA4 PHE 50 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2jvcA4 GLY 51 H -0.49 0.23 0.13 -0.55 8.43 7.75 2jvcA4 GLY 51 HA2 -0.30 0.06 0.36 -0.51 4.01 3.62 2jvcA4 GLY 51 HA3 -0.31 0.13 0.50 -0.51 4.01 3.82 2jvcA4 GLY 52 H -0.04 -0.00 -0.87 -0.55 8.43 6.98 2jvcA4 GLY 52 HA2 0.02 0.00 0.20 -0.51 4.01 3.73 2jvcA4 GLY 52 HA3 0.00 0.24 0.80 -0.51 4.01 4.55 2jvcA4 LYS 53 H 0.04 0.32 -0.12 -0.55 8.42 8.11 2jvcA4 LYS 53 HA 0.04 0.13 0.78 -0.75 4.32 4.51 2jvcA4 LYS 53 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 2jvcA4 LYS 53 HB3 0.05 0.00 0.05 -0.04 1.79 1.85 2jvcA4 LYS 53 HG2 0.11 -0.02 0.06 -0.04 1.46 1.57 2jvcA4 LYS 53 HG3 0.14 0.23 0.24 -0.04 1.46 2.03 2jvcA4 LYS 53 HD2 0.14 -0.06 -0.00 -0.04 1.69 1.73 2jvcA4 LYS 53 HD3 0.09 0.07 -0.41 -0.04 1.68 1.39 2jvcA4 LYS 53 HE2 0.04 0.19 0.03 -0.04 2.99 3.21 2jvcA4 LYS 53 HE3 0.05 -0.04 0.02 -0.04 2.99 2.97 2jvcA4 GLN 54 H 0.03 0.09 0.19 -0.55 8.47 8.24 2jvcA4 GLN 54 HA 0.05 0.33 0.71 -0.75 4.36 4.69 2jvcA4 GLN 54 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 2jvcA4 GLN 54 HB3 0.02 -0.00 0.01 -0.04 2.02 2.01 2jvcA4 GLN 54 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 2jvcA4 GLN 54 HG3 0.03 0.17 0.06 -0.04 2.39 2.61 2jvcA4 GLN 54 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 2jvcA4 GLN 54 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2jvcA4 LEU 55 H 0.03 0.40 0.27 -0.55 8.37 8.52 2jvcA4 LEU 55 HA 0.01 0.11 0.98 -0.75 4.35 4.70 2jvcA4 LEU 55 HB2 0.02 -0.08 0.14 -0.04 1.64 1.68 2jvcA4 LEU 55 HB3 -0.01 0.19 0.10 -0.04 1.64 1.88 2jvcA4 LEU 55 HG 0.07 -0.04 -0.40 -0.04 1.64 1.22 2jvcA4 LEU 55 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2jvcA4 LEU 55 HD23 0.04 0.03 -0.16 -0.04 0.89 0.75 2jvcA4 GLU 56 H -0.01 0.13 0.16 -0.55 8.60 8.33 2jvcA4 GLU 56 HA -0.00 0.20 0.42 -0.75 4.29 4.15 2jvcA4 GLU 56 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 2jvcA4 GLU 56 HB3 -0.02 -0.31 0.13 -0.04 1.99 1.75 2jvcA4 GLU 56 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 2jvcA4 GLU 56 HG3 -0.01 -0.06 0.15 -0.04 2.34 2.38 2jvcA4 ASP 57 H -0.01 0.22 0.19 -0.55 8.40 8.25 2jvcA4 ASP 57 HA -0.01 0.17 0.53 -0.75 4.63 4.56 2jvcA4 ASP 57 HB2 -0.01 0.04 0.12 -0.04 2.71 2.81 2jvcA4 ASP 57 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.71 2jvcA4 SER 58 H -0.03 0.11 -0.10 -0.55 8.46 7.90 2jvcA4 SER 58 HA -0.04 0.10 0.90 -0.75 4.49 4.70 2jvcA4 SER 58 HB2 -0.03 0.05 0.01 -0.04 3.95 3.93 2jvcA4 SER 58 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 2jvcA4 ASN 59 H -0.04 0.09 -0.55 -0.55 8.53 7.49 2jvcA4 ASN 59 HA -0.08 0.16 0.58 -0.75 4.76 4.66 2jvcA4 ASN 59 HB2 -0.04 -0.12 0.13 -0.04 2.88 2.82 2jvcA4 ASN 59 HB3 -0.04 0.05 0.23 -0.04 2.79 3.00 2jvcA4 ASN 59 HD21 -0.10 -0.01 -0.24 -0.04 7.03 6.65 2jvcA4 ASN 59 HD22 -0.10 0.09 -0.07 -0.04 7.74 7.62 2jvcA4 ALA 60 H -0.11 0.19 -0.11 -0.55 8.40 7.82 2jvcA4 ALA 60 HA -0.09 0.18 0.28 -0.75 4.34 3.95 2jvcA4 ALA 60 HB3 -0.04 0.04 -0.17 -0.04 1.41 1.20 2jvcA4 MET 61 H -0.06 0.11 -0.05 -0.55 8.47 7.92 2jvcA4 MET 61 HA -0.02 0.06 0.49 -0.75 4.52 4.31 2jvcA4 MET 61 HB2 -0.03 0.24 0.15 -0.04 2.15 2.47 2jvcA4 MET 61 HB3 0.02 -0.01 0.12 -0.04 2.03 2.12 2jvcA4 MET 61 HG2 -0.03 -0.18 -0.37 -0.04 2.63 2.00 2jvcA4 MET 61 HG3 -0.02 -0.06 -0.34 -0.04 2.56 2.10 2jvcA4 MET 61 HE3 -0.02 -0.00 -0.28 -0.04 2.10 1.76 2jvcA4 SER 62 H -0.12 0.11 0.15 -0.55 8.46 8.06 2jvcA4 SER 62 HA -0.30 0.16 0.44 -0.75 4.49 4.04 2jvcA4 SER 62 HB2 -0.12 0.06 0.15 -0.04 3.95 4.00 2jvcA4 SER 62 HB3 -0.14 -0.03 0.24 -0.04 3.93 3.95 2jvcA4 ASP 63 H -0.25 -0.14 -0.44 -0.55 8.40 7.02 2jvcA4 ASP 63 HA -0.31 0.09 0.31 -0.75 4.63 3.96 2jvcA4 ASP 63 HB2 -0.15 -0.23 0.07 -0.04 2.71 2.37 2jvcA4 ASP 63 HB3 -0.15 0.10 -0.17 -0.04 2.70 2.44 2jvcA4 TYR 64 H -0.29 0.30 -0.65 -0.55 8.29 7.10 2jvcA4 TYR 64 HA -0.02 0.04 0.34 -0.75 4.56 4.16 2jvcA4 TYR 64 HB2 -0.03 0.18 0.41 -0.04 3.06 3.58 2jvcA4 TYR 64 HB3 -0.03 -0.08 0.19 -0.04 2.98 3.02 2jvcA4 TYR 64 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 2jvcA4 TYR 64 HE2 -0.02 -0.11 0.03 -0.04 6.85 6.71 2jvcA4 ASN 65 H -0.04 0.27 0.04 -0.55 8.53 8.26 2jvcA4 ASN 65 HA -0.02 0.23 0.73 -0.75 4.76 4.94 2jvcA4 ASN 65 HB2 -0.12 0.07 -0.29 -0.04 2.88 2.50 2jvcA4 ASN 65 HB3 -0.18 -0.04 -0.08 -0.04 2.79 2.45 2jvcA4 ASN 65 HD21 -0.56 -0.03 -0.05 -0.04 7.03 6.34 2jvcA4 ASN 65 HD22 -0.80 -0.01 -0.01 -0.04 7.74 6.89 2jvcA4 VAL 66 H 0.01 0.08 0.03 -0.55 8.24 7.81 2jvcA4 VAL 66 HA -0.01 0.08 0.63 -0.75 4.13 4.08 2jvcA4 VAL 66 HB -0.00 -0.04 -0.18 -0.04 2.12 1.85 2jvcA4 VAL 66 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 2jvcA4 VAL 66 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 2jvcA4 GLN 67 H 0.02 0.13 0.12 -0.55 8.47 8.20 2jvcA4 GLN 67 HA 0.03 0.25 0.84 -0.75 4.36 4.73 2jvcA4 GLN 67 HB2 0.04 -0.10 0.11 -0.04 2.15 2.16 2jvcA4 GLN 67 HB3 0.03 0.12 -0.16 -0.04 2.02 1.97 2jvcA4 GLN 67 HG2 0.05 0.08 -0.07 -0.04 2.40 2.42 2jvcA4 GLN 67 HG3 0.06 -0.08 -0.36 -0.04 2.39 1.96 2jvcA4 GLN 67 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 2jvcA4 GLN 67 HE22 0.07 0.06 0.01 -0.04 7.69 7.78 2jvcA4 LYS 68 H 0.03 0.17 0.14 -0.55 8.42 8.21 2jvcA4 LYS 68 HA 0.02 -0.16 0.63 -0.75 4.32 4.06 2jvcA4 LYS 68 HB2 0.03 0.02 0.16 -0.04 1.87 2.05 2jvcA4 LYS 68 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2jvcA4 LYS 68 HG2 0.02 0.03 0.02 -0.04 1.46 1.50 2jvcA4 LYS 68 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 2jvcA4 LYS 68 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2jvcA4 LYS 68 HD3 0.01 -0.16 0.22 -0.04 1.68 1.71 2jvcA4 LYS 68 HE2 0.01 0.25 0.13 -0.04 2.99 3.34 2jvcA4 LYS 68 HE3 0.02 -0.05 0.08 -0.04 2.99 2.99 2jvcA4 GLU 69 H 0.06 -0.02 -0.23 -0.55 8.60 7.87 2jvcA4 GLU 69 HA 0.11 0.19 0.56 -0.75 4.29 4.40 2jvcA4 GLU 69 HB2 0.11 -0.04 0.06 -0.04 2.09 2.17 2jvcA4 GLU 69 HB3 0.25 0.01 0.02 -0.04 1.99 2.23 2jvcA4 GLU 69 HG2 0.16 0.04 -0.08 -0.04 2.34 2.41 2jvcA4 GLU 69 HG3 0.07 -0.00 -0.68 -0.04 2.34 1.69 2jvcA4 SER 70 H 0.09 0.30 0.08 -0.55 8.46 8.39 2jvcA4 SER 70 HA 0.11 0.14 0.77 -0.75 4.49 4.75 2jvcA4 SER 70 HB2 0.07 0.10 0.09 -0.04 3.95 4.17 2jvcA4 SER 70 HB3 0.06 -0.04 0.17 -0.04 3.93 4.08 2jvcA4 THR 71 H 0.11 0.18 0.19 -0.55 8.28 8.21 2jvcA4 THR 71 HA 0.15 0.16 0.81 -0.75 4.39 4.75 2jvcA4 THR 71 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 2jvcA4 THR 71 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 2jvcA4 LEU 72 H 0.13 0.55 0.33 -0.55 8.37 8.84 2jvcA4 LEU 72 HA -0.04 0.15 0.99 -0.75 4.35 4.69 2jvcA4 LEU 72 HB2 0.13 0.00 0.02 -0.04 1.64 1.75 2jvcA4 LEU 72 HB3 0.13 -0.02 -0.16 -0.04 1.64 1.55 2jvcA4 LEU 72 HG 0.11 -0.05 0.01 -0.04 1.64 1.66 2jvcA4 LEU 72 HD13 0.09 -0.01 -0.36 -0.04 0.93 0.61 2jvcA4 LEU 72 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.78 2jvcA4 HIS 73 H -0.07 0.44 0.33 -0.55 8.41 8.57 2jvcA4 HIS 73 HA 0.03 0.13 0.93 -0.75 4.63 4.97 2jvcA4 HIS 73 HB2 0.01 0.02 0.19 -0.04 3.26 3.44 2jvcA4 HIS 73 HB3 0.01 0.05 -0.01 -0.04 3.20 3.21 2jvcA4 HIS 73 HD2 -0.03 -0.02 -0.05 -0.04 6.97 6.82 2jvcA4 HIS 73 HE1 -0.04 0.02 -0.09 -0.04 7.75 7.60 2jvcA4 LEU 74 H 0.11 0.67 0.37 -0.55 8.37 8.97 2jvcA4 LEU 74 HA 0.07 0.15 1.06 -0.75 4.35 4.87 2jvcA4 LEU 74 HB2 0.07 -0.05 -0.09 -0.04 1.64 1.53 2jvcA4 LEU 74 HB3 0.07 0.05 -0.17 -0.04 1.64 1.55 2jvcA4 LEU 74 HG 0.04 -0.17 -0.30 -0.04 1.64 1.18 2jvcA4 LEU 74 HD13 0.04 0.00 -0.26 -0.04 0.93 0.67 2jvcA4 LEU 74 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 2jvcA4 VAL 75 H 0.05 0.54 0.27 -0.55 8.24 8.55 2jvcA4 VAL 75 HA 0.03 0.08 1.00 -0.75 4.13 4.49 2jvcA4 VAL 75 HB 0.03 0.00 0.06 -0.04 2.12 2.18 2jvcA4 VAL 75 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 2jvcA4 VAL 75 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 2jvcA4 LEU 76 H 0.02 0.16 0.25 -0.55 8.37 8.25 2jvcA4 LEU 76 HA 0.02 0.29 1.10 -0.75 4.35 5.00 2jvcA4 LEU 76 HB2 0.02 -0.06 -0.06 -0.04 1.64 1.50 2jvcA4 LEU 76 HB3 0.02 0.08 -0.04 -0.04 1.64 1.66 2jvcA4 LEU 76 HG 0.03 -0.02 -0.29 -0.04 1.64 1.32 2jvcA4 LEU 76 HD13 0.02 -0.01 0.15 -0.04 0.93 1.06 2jvcA4 LEU 76 HD23 0.03 0.03 -0.10 -0.04 0.89 0.81 2jvcA4 ARG 77 H 0.01 0.62 0.15 -0.55 8.46 8.69 2jvcA4 ARG 77 HA 0.01 0.18 0.96 -0.75 4.34 4.73 2jvcA4 ARG 77 HB2 0.01 -0.06 0.18 -0.04 1.90 1.99 2jvcA4 ARG 77 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 2jvcA4 ARG 77 HG2 0.01 0.06 0.21 -0.04 1.67 1.91 2jvcA4 ARG 77 HG3 0.01 -0.00 0.11 -0.04 1.67 1.74 2jvcA4 ARG 77 HD2 0.01 -0.07 0.04 -0.04 3.22 3.16 2jvcA4 ARG 77 HD3 0.01 0.07 0.02 -0.04 3.22 3.27 2jvcA4 LEU 78 H 0.01 0.25 -0.18 -0.55 8.37 7.91 2jvcA4 LEU 78 HA 0.01 0.07 0.41 -0.75 4.35 4.08 2jvcA4 LEU 78 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 2jvcA4 LEU 78 HB3 0.01 0.09 -0.05 -0.04 1.64 1.65 2jvcA4 LEU 78 HG 0.02 0.01 0.04 -0.04 1.64 1.67 2jvcA4 LEU 78 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2jvcA4 LEU 78 HD23 0.02 0.02 0.00 -0.04 0.89 0.90 2jvcA4 ARG 79 H 0.01 0.03 -0.19 -0.55 8.46 7.75 2jvcA4 ARG 79 HA 0.01 0.09 0.31 -0.75 4.34 4.00 2jvcA4 ARG 79 HB2 0.00 -0.08 0.08 -0.04 1.90 1.86 2jvcA4 ARG 79 HB3 0.00 0.06 -0.10 -0.04 1.80 1.73 2jvcA4 ARG 79 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2jvcA4 ARG 79 HG3 0.00 0.05 0.05 -0.04 1.67 1.74 2jvcA4 ARG 79 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2jvcA4 ARG 79 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.11 2jvcA4 GLY 80 H 0.00 0.06 -0.61 -0.55 8.43 7.34 2jvcA4 GLY 80 HA2 0.00 0.06 0.51 -0.51 4.01 4.07 2jvcA4 GLY 80 HA3 0.00 -0.03 0.33 -0.51 4.01 3.80 2jvcA4 GLY 81 H 0.00 0.13 0.08 -0.55 8.43 8.09 2jvcA4 GLY 81 HA2 -0.00 -0.08 0.35 -0.51 4.01 3.77 2jvcA4 GLY 81 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 2jvcA4 VAL 82 H -0.00 0.06 0.05 -0.55 8.24 7.80 2jvcA4 VAL 82 HA -0.00 0.29 0.73 -0.75 4.13 4.39 2jvcA4 VAL 82 HB -0.00 0.01 -0.08 -0.04 2.12 2.00 2jvcA4 VAL 82 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.96 2jvcA4 VAL 82 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94