============================================================================= 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 -19.844 12.770 -11.045 -99.200 -91.000 HIS 24 0.900 -0.999 6.832 -14.268 -99.200 -91.000 TYR 36 0.840 -21.400 0.456 -26.063 -99.200 -91.000 PHE 50 1.000 -11.920 20.776 -18.509 -99.200 -91.000 TYR 64 0.840 0.863 14.170 -18.525 -99.200 -91.000 HIS 73 0.900 -21.559 20.195 -21.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvcA1 GLY 1 HA2 0.00 -0.08 0.15 -0.51 4.01 3.57 2jvcA1 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.67 2jvcA1 PRO 2 HA 0.01 0.07 0.44 -0.51 4.44 4.44 2jvcA1 PRO 2 HB2 0.02 -0.00 0.04 -0.04 2.28 2.29 2jvcA1 PRO 2 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2jvcA1 PRO 2 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2jvcA1 PRO 2 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2jvcA1 PRO 2 HD2 0.01 0.10 0.17 -0.04 3.68 3.91 2jvcA1 PRO 2 HD3 0.01 0.09 0.14 -0.04 3.65 3.85 2jvcA1 LEU 3 H 0.02 0.22 0.22 -0.55 8.37 8.28 2jvcA1 LEU 3 HA 0.02 0.06 0.40 -0.75 4.35 4.07 2jvcA1 LEU 3 HB2 0.01 0.10 -0.42 -0.04 1.64 1.29 2jvcA1 LEU 3 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.46 2jvcA1 LEU 3 HG 0.01 0.11 0.18 -0.04 1.64 1.90 2jvcA1 LEU 3 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2jvcA1 LEU 3 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 2jvcA1 GLY 4 H 0.03 0.20 0.02 -0.55 8.43 8.14 2jvcA1 GLY 4 HA2 0.06 0.09 0.56 -0.51 4.01 4.21 2jvcA1 GLY 4 HA3 0.11 0.01 0.36 -0.51 4.01 3.98 2jvcA1 SER 5 H 0.04 0.27 0.09 -0.55 8.46 8.32 2jvcA1 SER 5 HA 0.03 0.10 0.59 -0.75 4.49 4.46 2jvcA1 SER 5 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2jvcA1 SER 5 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2jvcA1 MET 6 H 0.02 0.78 0.29 -0.55 8.47 9.02 2jvcA1 MET 6 HA 0.01 0.06 0.73 -0.75 4.52 4.57 2jvcA1 MET 6 HB2 0.03 0.12 -0.81 -0.04 2.15 1.44 2jvcA1 MET 6 HB3 0.03 0.00 -0.29 -0.04 2.03 1.73 2jvcA1 MET 6 HG2 0.04 0.19 -0.05 -0.04 2.63 2.77 2jvcA1 MET 6 HG3 0.04 0.01 -0.46 -0.04 2.56 2.10 2jvcA1 MET 6 HE3 0.11 0.03 -0.14 -0.04 2.10 2.06 2jvcA1 GLN 7 H -0.01 0.18 0.27 -0.55 8.47 8.37 2jvcA1 GLN 7 HA -0.04 0.12 1.02 -0.75 4.36 4.71 2jvcA1 GLN 7 HB2 -0.09 0.15 0.06 -0.04 2.15 2.23 2jvcA1 GLN 7 HB3 -0.11 -0.07 -0.22 -0.04 2.02 1.58 2jvcA1 GLN 7 HG2 -0.06 -0.01 -0.11 -0.04 2.40 2.18 2jvcA1 GLN 7 HG3 -0.03 -0.16 -0.10 -0.04 2.39 2.06 2jvcA1 GLN 7 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 2jvcA1 GLN 7 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2jvcA1 ILE 8 H -0.07 0.59 0.40 -0.55 8.25 8.61 2jvcA1 ILE 8 HA 0.03 -0.01 0.97 -0.75 4.18 4.41 2jvcA1 ILE 8 HB 0.03 0.02 -0.13 -0.04 1.89 1.77 2jvcA1 ILE 8 HG12 0.00 0.08 -0.34 -0.04 1.49 1.19 2jvcA1 ILE 8 HG13 -0.02 0.12 0.06 -0.04 1.21 1.33 2jvcA1 ILE 8 HG23 0.06 0.02 -0.01 -0.04 0.93 0.96 2jvcA1 ILE 8 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 2jvcA1 PHE 9 H 0.17 0.53 0.35 -0.55 8.34 8.84 2jvcA1 PHE 9 HA 0.02 0.40 1.15 -0.75 4.62 5.42 2jvcA1 PHE 9 HB2 0.03 0.07 0.04 -0.04 3.15 3.24 2jvcA1 PHE 9 HB3 0.01 -0.09 0.02 -0.04 3.06 2.96 2jvcA1 PHE 9 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.12 2jvcA1 PHE 9 HE2 0.00 0.01 -0.25 -0.04 7.38 7.10 2jvcA1 PHE 9 HZ 0.00 0.01 -0.12 -0.04 7.32 7.17 2jvcA1 VAL 10 H 0.18 0.65 0.38 -0.55 8.24 8.90 2jvcA1 VAL 10 HA 0.11 0.19 1.01 -0.75 4.13 4.68 2jvcA1 VAL 10 HB 0.06 -0.02 0.00 -0.04 2.12 2.13 2jvcA1 VAL 10 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.86 2jvcA1 VAL 10 HG23 0.04 0.03 -0.21 -0.04 0.95 0.78 2jvcA1 LYS 11 H 0.04 0.37 0.29 -0.55 8.42 8.56 2jvcA1 LYS 11 HA -0.01 0.39 1.04 -0.75 4.32 4.98 2jvcA1 LYS 11 HB2 -0.09 -0.00 -0.01 -0.04 1.87 1.73 2jvcA1 LYS 11 HB3 -0.17 -0.01 0.31 -0.04 1.79 1.88 2jvcA1 LYS 11 HG2 -0.27 0.11 -0.23 -0.04 1.46 1.02 2jvcA1 LYS 11 HG3 -0.13 -0.07 -0.07 -0.04 1.46 1.16 2jvcA1 LYS 11 HD2 -0.19 0.01 -0.06 -0.04 1.69 1.42 2jvcA1 LYS 11 HD3 -0.19 -0.00 -0.06 -0.04 1.68 1.38 2jvcA1 LYS 11 HE2 -0.85 -0.08 -0.00 -0.04 2.99 2.01 2jvcA1 LYS 11 HE3 -0.95 0.04 -0.07 -0.04 2.99 1.97 2jvcA1 THR 12 H -0.01 0.46 0.32 -0.55 8.28 8.51 2jvcA1 THR 12 HA 0.02 0.22 0.60 -0.75 4.39 4.48 2jvcA1 THR 12 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 2jvcA1 THR 12 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2jvcA1 LEU 13 H 0.04 0.10 0.31 -0.55 8.37 8.26 2jvcA1 LEU 13 HA 0.06 0.15 0.47 -0.75 4.35 4.28 2jvcA1 LEU 13 HB2 0.06 -0.22 0.36 -0.04 1.64 1.81 2jvcA1 LEU 13 HB3 0.03 0.01 0.16 -0.04 1.64 1.80 2jvcA1 LEU 13 HG 0.05 0.03 0.15 -0.04 1.64 1.82 2jvcA1 LEU 13 HD13 0.08 -0.02 0.07 -0.04 0.93 1.02 2jvcA1 LEU 13 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 2jvcA1 THR 14 H 0.01 -0.04 -0.51 -0.55 8.28 7.19 2jvcA1 THR 14 HA 0.01 0.19 0.62 -0.75 4.39 4.45 2jvcA1 THR 14 HB 0.00 0.07 0.10 -0.04 4.32 4.45 2jvcA1 THR 14 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.15 2jvcA1 GLY 15 H -0.03 0.49 -0.49 -0.55 8.43 7.86 2jvcA1 GLY 15 HA2 -0.06 0.04 0.26 -0.51 4.01 3.73 2jvcA1 GLY 15 HA3 -0.03 0.09 0.43 -0.51 4.01 3.99 2jvcA1 LYS 16 H -0.02 0.07 0.07 -0.55 8.42 7.98 2jvcA1 LYS 16 HA 0.00 0.23 0.95 -0.75 4.32 4.75 2jvcA1 LYS 16 HB2 0.01 -0.03 -0.19 -0.04 1.87 1.62 2jvcA1 LYS 16 HB3 0.02 -0.07 0.04 -0.04 1.79 1.73 2jvcA1 LYS 16 HG2 0.01 0.07 0.04 -0.04 1.46 1.54 2jvcA1 LYS 16 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 2jvcA1 LYS 16 HD2 0.04 0.08 -0.43 -0.04 1.69 1.33 2jvcA1 LYS 16 HD3 0.02 0.04 -0.08 -0.04 1.68 1.62 2jvcA1 LYS 16 HE2 0.02 -0.08 -0.10 -0.04 2.99 2.78 2jvcA1 LYS 16 HE3 0.03 -0.04 -0.23 -0.04 2.99 2.72 2jvcA1 THR 17 H 0.02 0.20 0.12 -0.55 8.28 8.07 2jvcA1 THR 17 HA 0.10 0.21 0.77 -0.75 4.39 4.72 2jvcA1 THR 17 HB 0.12 0.01 -0.06 -0.04 4.32 4.36 2jvcA1 THR 17 HG23 -0.22 0.01 -0.08 -0.04 1.22 0.89 2jvcA1 ILE 18 H 0.22 0.54 0.39 -0.55 8.25 8.85 2jvcA1 ILE 18 HA 0.08 0.19 0.99 -0.75 4.18 4.67 2jvcA1 ILE 18 HB 0.04 0.03 -0.07 -0.04 1.89 1.84 2jvcA1 ILE 18 HG12 -0.03 -0.04 -0.40 -0.04 1.49 0.98 2jvcA1 ILE 18 HG13 -0.02 0.01 0.06 -0.04 1.21 1.22 2jvcA1 ILE 18 HG23 0.05 -0.00 0.10 -0.04 0.93 1.04 2jvcA1 ILE 18 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 2jvcA1 THR 19 H -0.11 0.21 0.19 -0.55 8.28 8.02 2jvcA1 THR 19 HA -0.52 0.38 1.11 -0.75 4.39 4.61 2jvcA1 THR 19 HB -0.26 -0.01 -0.02 -0.04 4.32 3.98 2jvcA1 THR 19 HG23 -0.88 -0.01 -0.07 -0.04 1.22 0.21 2jvcA1 ILE 20 H -0.18 0.50 0.32 -0.55 8.25 8.33 2jvcA1 ILE 20 HA -0.07 0.14 0.83 -0.75 4.18 4.33 2jvcA1 ILE 20 HB -0.03 0.05 -0.09 -0.04 1.89 1.77 2jvcA1 ILE 20 HG12 -0.04 0.02 -0.21 -0.04 1.49 1.22 2jvcA1 ILE 20 HG13 -0.06 0.01 0.16 -0.04 1.21 1.28 2jvcA1 ILE 20 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2jvcA1 ILE 20 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 2jvcA1 ASP 21 H -0.05 0.18 0.13 -0.55 8.40 8.12 2jvcA1 ASP 21 HA -0.04 0.05 0.56 -0.75 4.63 4.45 2jvcA1 ASP 21 HB2 -0.02 0.02 -0.07 -0.04 2.71 2.60 2jvcA1 ASP 21 HB3 -0.03 0.02 0.03 -0.04 2.70 2.67 2jvcA1 VAL 22 H -0.01 0.61 0.17 -0.55 8.24 8.46 2jvcA1 VAL 22 HA -0.01 0.12 0.75 -0.75 4.13 4.23 2jvcA1 VAL 22 HB -0.01 -0.09 0.06 -0.04 2.12 2.04 2jvcA1 VAL 22 HG13 -0.01 0.06 -0.38 -0.04 0.97 0.60 2jvcA1 VAL 22 HG23 0.01 0.07 -0.28 -0.04 0.95 0.70 2jvcA1 ASP 23 H -0.02 0.15 0.15 -0.55 8.40 8.13 2jvcA1 ASP 23 HA 0.04 0.20 0.91 -0.75 4.63 5.02 2jvcA1 ASP 23 HB2 -0.07 -0.04 0.01 -0.04 2.71 2.57 2jvcA1 ASP 23 HB3 -0.05 0.03 0.05 -0.04 2.70 2.68 2jvcA1 HIS 24 H 0.18 0.24 0.07 -0.55 8.41 8.35 2jvcA1 HIS 24 HA 0.00 0.04 0.35 -0.75 4.63 4.28 2jvcA1 HIS 24 HB2 0.05 0.09 0.09 -0.04 3.26 3.46 2jvcA1 HIS 24 HB3 0.03 0.05 0.10 -0.04 3.20 3.34 2jvcA1 HIS 24 HD2 0.02 -0.05 0.03 -0.04 6.97 6.92 2jvcA1 HIS 24 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 2jvcA1 ALA 25 H -0.40 -0.03 -0.64 -0.55 8.40 6.78 2jvcA1 ALA 25 HA -0.20 0.18 0.58 -0.75 4.34 4.14 2jvcA1 ALA 25 HB3 -0.27 0.01 0.04 -0.04 1.41 1.15 2jvcA1 ASP 26 H -0.08 0.41 -0.47 -0.55 8.40 7.71 2jvcA1 ASP 26 HA -0.05 0.19 0.77 -0.75 4.63 4.78 2jvcA1 ASP 26 HB2 -0.03 0.10 0.09 -0.04 2.71 2.84 2jvcA1 ASP 26 HB3 -0.02 -0.13 0.20 -0.04 2.70 2.71 2jvcA1 THR 27 H -0.02 0.19 0.20 -0.55 8.28 8.10 2jvcA1 THR 27 HA -0.04 0.05 0.74 -0.75 4.39 4.40 2jvcA1 THR 27 HB -0.02 0.08 0.17 -0.04 4.32 4.50 2jvcA1 THR 27 HG23 -0.04 0.05 0.02 -0.04 1.22 1.21 2jvcA1 VAL 28 H -0.03 0.32 0.14 -0.55 8.24 8.13 2jvcA1 VAL 28 HA -0.00 0.06 0.33 -0.75 4.13 3.77 2jvcA1 VAL 28 HB -0.01 -0.10 0.20 -0.04 2.12 2.17 2jvcA1 VAL 28 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 2jvcA1 VAL 28 HG23 -0.02 -0.10 -0.53 -0.04 0.95 0.26 2jvcA1 GLY 29 H -0.01 0.34 0.06 -0.55 8.43 8.28 2jvcA1 GLY 29 HA2 -0.00 0.11 0.37 -0.51 4.01 3.98 2jvcA1 GLY 29 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2jvcA1 ALA 30 H -0.01 0.06 -0.29 -0.55 8.40 7.62 2jvcA1 ALA 30 HA 0.01 0.08 0.41 -0.75 4.34 4.08 2jvcA1 ALA 30 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 2jvcA1 VAL 31 H 0.00 0.39 -0.19 -0.55 8.24 7.89 2jvcA1 VAL 31 HA 0.01 0.04 0.41 -0.75 4.13 3.83 2jvcA1 VAL 31 HB 0.01 0.13 0.14 -0.04 2.12 2.36 2jvcA1 VAL 31 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 2jvcA1 VAL 31 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 2jvcA1 LYS 32 H 0.02 0.65 -0.10 -0.55 8.42 8.44 2jvcA1 LYS 32 HA 0.04 0.00 0.33 -0.75 4.32 3.94 2jvcA1 LYS 32 HB2 0.02 0.10 0.15 -0.04 1.87 2.09 2jvcA1 LYS 32 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.72 2jvcA1 LYS 32 HG2 0.02 0.15 0.01 -0.04 1.46 1.60 2jvcA1 LYS 32 HG3 0.04 -0.07 -0.02 -0.04 1.46 1.36 2jvcA1 LYS 32 HD2 0.03 -0.06 -0.11 -0.04 1.69 1.51 2jvcA1 LYS 32 HD3 0.02 0.06 -0.11 -0.04 1.68 1.60 2jvcA1 LYS 32 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 2jvcA1 LYS 32 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2jvcA1 ALA 33 H 0.04 0.41 -0.27 -0.55 8.40 8.03 2jvcA1 ALA 33 HA 0.14 0.02 0.45 -0.75 4.34 4.19 2jvcA1 ALA 33 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 2jvcA1 LYS 34 H 0.05 0.40 -0.18 -0.55 8.42 8.14 2jvcA1 LYS 34 HA 0.02 0.03 0.42 -0.75 4.32 4.04 2jvcA1 LYS 34 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2jvcA1 LYS 34 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 2jvcA1 LYS 34 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2jvcA1 LYS 34 HG3 -0.01 -0.01 -0.17 -0.04 1.46 1.22 2jvcA1 LYS 34 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2jvcA1 LYS 34 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.70 2jvcA1 LYS 34 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 2jvcA1 LYS 34 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2jvcA1 ILE 35 H 0.04 0.52 -0.16 -0.55 8.25 8.10 2jvcA1 ILE 35 HA 0.00 0.05 0.40 -0.75 4.18 3.88 2jvcA1 ILE 35 HB 0.06 0.12 0.04 -0.04 1.89 2.06 2jvcA1 ILE 35 HG12 0.03 0.29 0.00 -0.04 1.49 1.76 2jvcA1 ILE 35 HG13 0.03 -0.06 -0.11 -0.04 1.21 1.04 2jvcA1 ILE 35 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 2jvcA1 ILE 35 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 2jvcA1 TYR 36 H 0.16 0.45 -0.26 -0.55 8.29 8.08 2jvcA1 TYR 36 HA 0.01 -0.10 0.47 -0.75 4.56 4.17 2jvcA1 TYR 36 HB2 0.00 0.12 0.21 -0.04 3.06 3.35 2jvcA1 TYR 36 HB3 0.00 0.09 0.28 -0.04 2.98 3.31 2jvcA1 TYR 36 HD2 0.00 0.12 0.01 -0.04 7.15 7.24 2jvcA1 TYR 36 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 2jvcA1 ASP 37 H -0.20 0.44 -0.20 -0.55 8.40 7.89 2jvcA1 ASP 37 HA -0.76 0.06 0.44 -0.75 4.63 3.62 2jvcA1 ASP 37 HB2 -0.18 0.09 0.14 -0.04 2.71 2.72 2jvcA1 ASP 37 HB3 -0.18 0.01 -0.06 -0.04 2.70 2.43 2jvcA1 LYS 38 H -0.11 0.29 -0.28 -0.55 8.42 7.77 2jvcA1 LYS 38 HA -0.07 0.00 0.38 -0.75 4.32 3.87 2jvcA1 LYS 38 HB2 -0.03 0.02 0.26 -0.04 1.87 2.07 2jvcA1 LYS 38 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 2jvcA1 LYS 38 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 2jvcA1 LYS 38 HG3 -0.04 -0.01 0.09 -0.04 1.46 1.46 2jvcA1 LYS 38 HD2 -0.03 0.04 -0.23 -0.04 1.69 1.42 2jvcA1 LYS 38 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.52 2jvcA1 LYS 38 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 2jvcA1 LYS 38 HE3 -0.04 0.08 0.06 -0.04 2.99 3.05 2jvcA1 GLU 39 H -0.06 0.26 -0.23 -0.55 8.60 8.02 2jvcA1 GLU 39 HA -0.03 0.20 0.92 -0.75 4.29 4.63 2jvcA1 GLU 39 HB2 -0.00 -0.00 -0.09 -0.04 2.09 1.96 2jvcA1 GLU 39 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 2jvcA1 GLU 39 HG2 -0.00 0.25 0.10 -0.04 2.34 2.65 2jvcA1 GLU 39 HG3 0.02 -0.17 0.05 -0.04 2.34 2.19 2jvcA1 GLY 40 H -0.03 -0.01 0.18 -0.55 8.43 8.01 2jvcA1 GLY 40 HA2 -0.09 0.14 0.37 -0.51 4.01 3.93 2jvcA1 GLY 40 HA3 -0.01 0.17 0.98 -0.51 4.01 4.63 2jvcA1 ILE 41 H 0.12 0.17 0.29 -0.55 8.25 8.29 2jvcA1 ILE 41 HA 0.09 0.18 0.91 -0.75 4.18 4.61 2jvcA1 ILE 41 HB 0.06 0.01 -0.04 -0.04 1.89 1.88 2jvcA1 ILE 41 HG12 0.06 -0.01 -0.13 -0.04 1.49 1.37 2jvcA1 ILE 41 HG13 0.10 -0.03 0.03 -0.04 1.21 1.27 2jvcA1 ILE 41 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.69 2jvcA1 ILE 41 HD13 0.08 0.01 -0.41 -0.04 0.88 0.52 2jvcA1 PRO 42 HA -0.04 0.15 0.47 -0.51 4.44 4.51 2jvcA1 PRO 42 HB2 -0.01 -0.12 0.03 -0.04 2.28 2.14 2jvcA1 PRO 42 HB3 -0.01 0.10 0.09 -0.04 2.02 2.16 2jvcA1 PRO 42 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 2jvcA1 PRO 42 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 2jvcA1 PRO 42 HD2 0.05 0.06 0.13 -0.04 3.68 3.88 2jvcA1 PRO 42 HD3 0.05 0.16 0.15 -0.04 3.65 3.97 2jvcA1 PRO 43 HA 0.02 0.11 0.39 -0.51 4.44 4.45 2jvcA1 PRO 43 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.15 2jvcA1 PRO 43 HB3 0.02 0.13 -0.06 -0.04 2.02 2.07 2jvcA1 PRO 43 HG2 -0.14 -0.01 0.07 -0.04 2.03 1.92 2jvcA1 PRO 43 HG3 -0.25 0.08 0.07 -0.04 2.03 1.88 2jvcA1 PRO 43 HD2 -0.20 0.05 0.26 -0.04 3.68 3.75 2jvcA1 PRO 43 HD3 -0.20 0.38 0.33 -0.04 3.65 4.12 2jvcA1 ASP 44 H -0.05 0.12 -0.14 -0.55 8.40 7.78 2jvcA1 ASP 44 HA -0.02 0.16 0.53 -0.75 4.63 4.55 2jvcA1 ASP 44 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 2jvcA1 ASP 44 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 2jvcA1 GLN 45 H -0.01 0.05 -0.55 -0.55 8.47 7.41 2jvcA1 GLN 45 HA 0.00 0.21 0.75 -0.75 4.36 4.56 2jvcA1 GLN 45 HB2 0.00 -0.03 0.01 -0.04 2.15 2.10 2jvcA1 GLN 45 HB3 0.01 -0.05 -0.07 -0.04 2.02 1.87 2jvcA1 GLN 45 HG2 0.00 0.10 0.01 -0.04 2.40 2.47 2jvcA1 GLN 45 HG3 -0.01 -0.02 -0.17 -0.04 2.39 2.15 2jvcA1 GLN 45 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2jvcA1 GLN 45 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2jvcA1 GLN 46 H 0.01 0.09 -0.29 -0.55 8.47 7.74 2jvcA1 GLN 46 HA 0.03 0.10 0.95 -0.75 4.36 4.68 2jvcA1 GLN 46 HB2 0.04 -0.04 -0.11 -0.04 2.15 2.00 2jvcA1 GLN 46 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.92 2jvcA1 GLN 46 HG2 0.04 -0.03 -0.13 -0.04 2.40 2.24 2jvcA1 GLN 46 HG3 0.02 0.22 0.13 -0.04 2.39 2.73 2jvcA1 GLN 46 HE21 0.05 -0.00 -0.16 -0.04 6.97 6.82 2jvcA1 GLN 46 HE22 0.05 -0.04 -0.16 -0.04 7.69 7.50 2jvcA1 ARG 47 H 0.04 0.52 0.25 -0.55 8.46 8.71 2jvcA1 ARG 47 HA 0.02 0.16 0.81 -0.75 4.34 4.59 2jvcA1 ARG 47 HB2 0.02 0.05 0.02 -0.04 1.90 1.95 2jvcA1 ARG 47 HB3 0.02 0.01 0.04 -0.04 1.80 1.82 2jvcA1 ARG 47 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 2jvcA1 ARG 47 HG3 0.01 0.12 0.03 -0.04 1.67 1.79 2jvcA1 ARG 47 HD2 0.01 0.06 -0.69 -0.04 3.22 2.56 2jvcA1 ARG 47 HD3 0.01 -0.02 -0.17 -0.04 3.22 2.99 2jvcA1 LEU 48 H 0.03 0.18 0.23 -0.55 8.37 8.27 2jvcA1 LEU 48 HA 0.08 0.23 1.04 -0.75 4.35 4.95 2jvcA1 LEU 48 HB2 0.06 -0.05 0.10 -0.04 1.64 1.71 2jvcA1 LEU 48 HB3 0.08 0.03 0.04 -0.04 1.64 1.75 2jvcA1 LEU 48 HG 0.04 -0.00 -0.06 -0.04 1.64 1.58 2jvcA1 LEU 48 HD13 0.05 -0.01 -0.34 -0.04 0.93 0.59 2jvcA1 LEU 48 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 2jvcA1 ILE 49 H 0.11 0.75 0.38 -0.55 8.25 8.94 2jvcA1 ILE 49 HA 0.06 0.24 0.83 -0.75 4.18 4.56 2jvcA1 ILE 49 HB -0.07 0.04 -0.04 -0.04 1.89 1.78 2jvcA1 ILE 49 HG12 -0.05 0.07 -0.28 -0.04 1.49 1.20 2jvcA1 ILE 49 HG13 0.00 0.10 -0.18 -0.04 1.21 1.09 2jvcA1 ILE 49 HG23 -0.09 -0.06 -0.30 -0.04 0.93 0.44 2jvcA1 ILE 49 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.55 2jvcA1 PHE 50 H 0.15 0.95 0.21 -0.55 8.34 9.10 2jvcA1 PHE 50 HA 0.04 0.12 1.05 -0.75 4.62 5.07 2jvcA1 PHE 50 HB2 0.03 -0.02 -0.08 -0.04 3.15 3.03 2jvcA1 PHE 50 HB3 0.02 0.03 0.14 -0.04 3.06 3.21 2jvcA1 PHE 50 HD2 0.03 -0.04 -0.08 -0.04 7.28 7.16 2jvcA1 PHE 50 HE2 0.03 0.03 0.00 -0.04 7.38 7.40 2jvcA1 PHE 50 HZ 0.03 -0.00 0.03 -0.04 7.32 7.33 2jvcA1 GLY 51 H -0.28 0.22 0.11 -0.55 8.43 7.94 2jvcA1 GLY 51 HA2 -0.13 0.06 0.36 -0.51 4.01 3.79 2jvcA1 GLY 51 HA3 -0.01 0.13 0.49 -0.51 4.01 4.12 2jvcA1 GLY 52 H -0.01 -0.01 -0.80 -0.55 8.43 7.07 2jvcA1 GLY 52 HA2 -0.05 0.00 0.22 -0.51 4.01 3.67 2jvcA1 GLY 52 HA3 -0.01 0.25 0.83 -0.51 4.01 4.56 2jvcA1 LYS 53 H 0.05 0.32 -0.15 -0.55 8.42 8.10 2jvcA1 LYS 53 HA 0.02 0.13 0.77 -0.75 4.32 4.49 2jvcA1 LYS 53 HB2 0.03 0.04 0.09 -0.04 1.87 1.99 2jvcA1 LYS 53 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 2jvcA1 LYS 53 HG2 0.07 -0.02 0.05 -0.04 1.46 1.52 2jvcA1 LYS 53 HG3 0.12 0.25 0.22 -0.04 1.46 2.01 2jvcA1 LYS 53 HD2 0.09 -0.04 -0.02 -0.04 1.69 1.68 2jvcA1 LYS 53 HD3 0.07 -0.01 -0.45 -0.04 1.68 1.26 2jvcA1 LYS 53 HE2 0.02 0.23 0.01 -0.04 2.99 3.22 2jvcA1 LYS 53 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2jvcA1 GLN 54 H 0.02 0.10 0.20 -0.55 8.47 8.24 2jvcA1 GLN 54 HA 0.03 0.31 0.76 -0.75 4.36 4.72 2jvcA1 GLN 54 HB2 0.01 -0.04 0.16 -0.04 2.15 2.24 2jvcA1 GLN 54 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 2jvcA1 GLN 54 HG2 0.02 -0.01 0.14 -0.04 2.40 2.51 2jvcA1 GLN 54 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2jvcA1 GLN 54 HE21 -0.00 0.01 0.00 -0.04 6.97 6.93 2jvcA1 GLN 54 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2jvcA1 LEU 55 H 0.03 0.42 0.23 -0.55 8.37 8.50 2jvcA1 LEU 55 HA 0.01 0.11 0.96 -0.75 4.35 4.67 2jvcA1 LEU 55 HB2 0.03 -0.07 0.14 -0.04 1.64 1.70 2jvcA1 LEU 55 HB3 -0.00 0.20 0.11 -0.04 1.64 1.91 2jvcA1 LEU 55 HG 0.09 -0.06 -0.28 -0.04 1.64 1.35 2jvcA1 LEU 55 HD13 0.06 0.03 -0.08 -0.04 0.93 0.89 2jvcA1 LEU 55 HD23 0.02 0.02 -0.16 -0.04 0.89 0.72 2jvcA1 GLU 56 H -0.01 0.13 0.16 -0.55 8.60 8.34 2jvcA1 GLU 56 HA -0.00 0.20 0.41 -0.75 4.29 4.13 2jvcA1 GLU 56 HB2 -0.02 -0.15 0.10 -0.04 2.09 1.97 2jvcA1 GLU 56 HB3 -0.01 -0.05 0.22 -0.04 1.99 2.11 2jvcA1 GLU 56 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 2jvcA1 GLU 56 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 2jvcA1 ASP 57 H -0.01 0.23 0.19 -0.55 8.40 8.25 2jvcA1 ASP 57 HA -0.01 0.16 0.51 -0.75 4.63 4.54 2jvcA1 ASP 57 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 2jvcA1 ASP 57 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.73 2jvcA1 SER 58 H -0.03 0.10 -0.16 -0.55 8.46 7.83 2jvcA1 SER 58 HA -0.04 0.10 0.91 -0.75 4.49 4.70 2jvcA1 SER 58 HB2 -0.03 0.04 0.00 -0.04 3.95 3.92 2jvcA1 SER 58 HB3 -0.04 0.07 0.00 -0.04 3.93 3.92 2jvcA1 ASN 59 H -0.03 0.13 -0.56 -0.55 8.53 7.53 2jvcA1 ASN 59 HA -0.08 0.15 0.56 -0.75 4.76 4.64 2jvcA1 ASN 59 HB2 -0.03 -0.14 0.14 -0.04 2.88 2.80 2jvcA1 ASN 59 HB3 -0.03 0.07 0.20 -0.04 2.79 3.00 2jvcA1 ASN 59 HD21 -0.03 -0.08 0.05 -0.04 7.03 6.92 2jvcA1 ASN 59 HD22 -0.04 0.11 0.01 -0.04 7.74 7.78 2jvcA1 ALA 60 H -0.10 0.20 -0.11 -0.55 8.40 7.84 2jvcA1 ALA 60 HA -0.07 0.18 0.29 -0.75 4.34 3.98 2jvcA1 ALA 60 HB3 -0.03 0.03 -0.18 -0.04 1.41 1.19 2jvcA1 MET 61 H -0.05 0.11 -0.04 -0.55 8.47 7.94 2jvcA1 MET 61 HA -0.01 0.08 0.52 -0.75 4.52 4.36 2jvcA1 MET 61 HB2 -0.04 0.24 0.14 -0.04 2.15 2.45 2jvcA1 MET 61 HB3 0.01 0.01 0.11 -0.04 2.03 2.11 2jvcA1 MET 61 HG2 -0.03 -0.19 -0.37 -0.04 2.63 1.99 2jvcA1 MET 61 HG3 -0.02 -0.05 -0.33 -0.04 2.56 2.12 2jvcA1 MET 61 HE3 -0.01 -0.01 -0.26 -0.04 2.10 1.79 2jvcA1 SER 62 H -0.11 0.11 0.15 -0.55 8.46 8.07 2jvcA1 SER 62 HA -0.27 0.16 0.44 -0.75 4.49 4.07 2jvcA1 SER 62 HB2 -0.11 -0.01 0.22 -0.04 3.95 4.01 2jvcA1 SER 62 HB3 -0.19 0.04 0.06 -0.04 3.93 3.79 2jvcA1 ASP 63 H -0.24 -0.14 -0.45 -0.55 8.40 7.02 2jvcA1 ASP 63 HA -0.32 0.09 0.32 -0.75 4.63 3.97 2jvcA1 ASP 63 HB2 -0.14 -0.22 0.07 -0.04 2.71 2.37 2jvcA1 ASP 63 HB3 -0.14 0.08 -0.18 -0.04 2.70 2.43 2jvcA1 TYR 64 H -0.27 0.31 -0.62 -0.55 8.29 7.16 2jvcA1 TYR 64 HA -0.01 0.05 0.33 -0.75 4.56 4.18 2jvcA1 TYR 64 HB2 -0.02 0.17 0.39 -0.04 3.06 3.57 2jvcA1 TYR 64 HB3 -0.02 -0.08 0.19 -0.04 2.98 3.03 2jvcA1 TYR 64 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 2jvcA1 TYR 64 HE2 0.01 -0.11 0.02 -0.04 6.85 6.74 2jvcA1 ASN 65 H -0.03 0.25 0.04 -0.55 8.53 8.24 2jvcA1 ASN 65 HA -0.01 0.23 0.75 -0.75 4.76 4.98 2jvcA1 ASN 65 HB2 -0.10 0.06 -0.28 -0.04 2.88 2.51 2jvcA1 ASN 65 HB3 -0.15 -0.03 -0.10 -0.04 2.79 2.45 2jvcA1 ASN 65 HD21 -0.58 -0.03 -0.07 -0.04 7.03 6.31 2jvcA1 ASN 65 HD22 -0.82 -0.01 -0.01 -0.04 7.74 6.86 2jvcA1 VAL 66 H 0.01 0.06 0.05 -0.55 8.24 7.81 2jvcA1 VAL 66 HA 0.01 0.09 0.63 -0.75 4.13 4.10 2jvcA1 VAL 66 HB 0.00 -0.06 -0.27 -0.04 2.12 1.76 2jvcA1 VAL 66 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.95 2jvcA1 VAL 66 HG23 0.02 0.03 -0.32 -0.04 0.95 0.65 2jvcA1 GLN 67 H 0.04 0.15 0.06 -0.55 8.47 8.18 2jvcA1 GLN 67 HA 0.03 0.23 0.81 -0.75 4.36 4.68 2jvcA1 GLN 67 HB2 0.04 -0.09 0.09 -0.04 2.15 2.15 2jvcA1 GLN 67 HB3 0.04 0.10 -0.18 -0.04 2.02 1.93 2jvcA1 GLN 67 HG2 0.06 0.07 -0.13 -0.04 2.40 2.36 2jvcA1 GLN 67 HG3 0.06 -0.17 -0.56 -0.04 2.39 1.68 2jvcA1 GLN 67 HE21 0.09 -0.06 0.00 -0.04 6.97 6.96 2jvcA1 GLN 67 HE22 0.07 -0.01 0.04 -0.04 7.69 7.75 2jvcA1 LYS 68 H 0.03 0.17 0.13 -0.55 8.42 8.20 2jvcA1 LYS 68 HA 0.02 -0.13 0.53 -0.75 4.32 3.98 2jvcA1 LYS 68 HB2 0.02 0.04 0.20 -0.04 1.87 2.08 2jvcA1 LYS 68 HB3 0.03 0.02 0.09 -0.04 1.79 1.88 2jvcA1 LYS 68 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 2jvcA1 LYS 68 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 2jvcA1 LYS 68 HD2 0.00 -0.03 0.07 -0.04 1.69 1.69 2jvcA1 LYS 68 HD3 0.01 -0.08 0.25 -0.04 1.68 1.81 2jvcA1 LYS 68 HE2 0.01 0.08 0.07 -0.04 2.99 3.11 2jvcA1 LYS 68 HE3 0.01 -0.00 0.10 -0.04 2.99 3.06 2jvcA1 GLU 69 H 0.06 -0.03 -0.47 -0.55 8.60 7.61 2jvcA1 GLU 69 HA 0.08 0.17 0.53 -0.75 4.29 4.33 2jvcA1 GLU 69 HB2 0.21 -0.01 -0.05 -0.04 2.09 2.20 2jvcA1 GLU 69 HB3 0.10 0.10 -0.14 -0.04 1.99 2.01 2jvcA1 GLU 69 HG2 0.06 -0.01 -0.14 -0.04 2.34 2.21 2jvcA1 GLU 69 HG3 0.07 -0.04 0.09 -0.04 2.34 2.42 2jvcA1 SER 70 H 0.12 0.21 0.19 -0.55 8.46 8.43 2jvcA1 SER 70 HA 0.13 0.20 0.98 -0.75 4.49 5.05 2jvcA1 SER 70 HB2 0.08 -0.10 0.08 -0.04 3.95 3.97 2jvcA1 SER 70 HB3 0.13 0.00 -0.04 -0.04 3.93 3.99 2jvcA1 THR 71 H 0.15 0.18 0.16 -0.55 8.28 8.21 2jvcA1 THR 71 HA 0.12 0.15 0.83 -0.75 4.39 4.74 2jvcA1 THR 71 HB -0.02 0.02 -0.03 -0.04 4.32 4.25 2jvcA1 THR 71 HG23 -0.05 0.00 -0.08 -0.04 1.22 1.05 2jvcA1 LEU 72 H 0.13 0.53 0.33 -0.55 8.37 8.81 2jvcA1 LEU 72 HA 0.17 0.15 1.00 -0.75 4.35 4.91 2jvcA1 LEU 72 HB2 0.25 -0.00 -0.08 -0.04 1.64 1.76 2jvcA1 LEU 72 HB3 0.15 0.16 0.09 -0.04 1.64 2.00 2jvcA1 LEU 72 HG 0.13 -0.05 -0.46 -0.04 1.64 1.22 2jvcA1 LEU 72 HD13 0.22 0.02 0.00 -0.04 0.93 1.14 2jvcA1 LEU 72 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.82 2jvcA1 HIS 73 H 0.16 0.42 0.32 -0.55 8.41 8.77 2jvcA1 HIS 73 HA 0.02 0.12 0.94 -0.75 4.63 4.95 2jvcA1 HIS 73 HB2 -0.04 -0.04 0.08 -0.04 3.26 3.22 2jvcA1 HIS 73 HB3 -0.00 0.06 0.22 -0.04 3.20 3.44 2jvcA1 HIS 73 HD2 0.01 -0.03 -0.66 -0.04 6.97 6.24 2jvcA1 HIS 73 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 2jvcA1 LEU 74 H 0.04 0.64 0.38 -0.55 8.37 8.87 2jvcA1 LEU 74 HA 0.13 0.20 1.11 -0.75 4.35 5.03 2jvcA1 LEU 74 HB2 0.08 -0.05 -0.10 -0.04 1.64 1.53 2jvcA1 LEU 74 HB3 0.06 0.03 -0.17 -0.04 1.64 1.52 2jvcA1 LEU 74 HG 0.06 -0.17 -0.30 -0.04 1.64 1.19 2jvcA1 LEU 74 HD13 0.06 0.01 -0.24 -0.04 0.93 0.72 2jvcA1 LEU 74 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.70 2jvcA1 VAL 75 H 0.11 0.56 0.25 -0.55 8.24 8.61 2jvcA1 VAL 75 HA 0.11 0.06 1.02 -0.75 4.13 4.57 2jvcA1 VAL 75 HB 0.04 0.03 -0.05 -0.04 2.12 2.10 2jvcA1 VAL 75 HG13 0.07 0.03 -0.15 -0.04 0.97 0.87 2jvcA1 VAL 75 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2jvcA1 LEU 76 H 0.05 0.10 0.23 -0.55 8.37 8.20 2jvcA1 LEU 76 HA 0.03 0.28 1.05 -0.75 4.35 4.96 2jvcA1 LEU 76 HB2 0.03 -0.07 -0.00 -0.04 1.64 1.56 2jvcA1 LEU 76 HB3 0.03 0.11 -0.07 -0.04 1.64 1.66 2jvcA1 LEU 76 HG 0.05 -0.02 -0.37 -0.04 1.64 1.26 2jvcA1 LEU 76 HD13 0.04 0.02 0.10 -0.04 0.93 1.05 2jvcA1 LEU 76 HD23 0.04 0.03 -0.14 -0.04 0.89 0.78 2jvcA1 ARG 77 H 0.02 0.56 0.10 -0.55 8.46 8.58 2jvcA1 ARG 77 HA 0.02 0.13 0.82 -0.75 4.34 4.55 2jvcA1 ARG 77 HB2 0.01 0.11 0.21 -0.04 1.90 2.19 2jvcA1 ARG 77 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 2jvcA1 ARG 77 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 2jvcA1 ARG 77 HG3 0.01 -0.03 -0.22 -0.04 1.67 1.39 2jvcA1 ARG 77 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 2jvcA1 ARG 77 HD3 0.01 0.05 0.02 -0.04 3.22 3.25 2jvcA1 LEU 78 H 0.02 0.19 -0.30 -0.55 8.37 7.73 2jvcA1 LEU 78 HA 0.01 0.16 0.46 -0.75 4.35 4.23 2jvcA1 LEU 78 HB2 0.02 -0.02 0.06 -0.04 1.64 1.65 2jvcA1 LEU 78 HB3 0.02 -0.06 -0.17 -0.04 1.64 1.38 2jvcA1 LEU 78 HG 0.02 0.04 -0.06 -0.04 1.64 1.60 2jvcA1 LEU 78 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.72 2jvcA1 LEU 78 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2jvcA1 ARG 79 H 0.01 0.04 0.01 -0.55 8.46 7.97 2jvcA1 ARG 79 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 2jvcA1 ARG 79 HB2 0.01 -0.05 -0.36 -0.04 1.90 1.45 2jvcA1 ARG 79 HB3 0.01 0.21 0.14 -0.04 1.80 2.12 2jvcA1 ARG 79 HG2 0.01 0.02 0.13 -0.04 1.67 1.78 2jvcA1 ARG 79 HG3 0.01 -0.05 0.07 -0.04 1.67 1.66 2jvcA1 ARG 79 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2jvcA1 ARG 79 HD3 0.01 0.00 -0.05 -0.04 3.22 3.13 2jvcA1 GLY 80 H 0.01 -0.12 -0.40 -0.55 8.43 7.38 2jvcA1 GLY 80 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 2jvcA1 GLY 80 HA3 0.01 0.23 0.84 -0.51 4.01 4.58 2jvcA1 GLY 81 H 0.01 0.24 0.14 -0.55 8.43 8.27 2jvcA1 GLY 81 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 2jvcA1 GLY 81 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 2jvcA1 VAL 82 H 0.02 0.12 0.06 -0.55 8.24 7.90 2jvcA1 VAL 82 HA 0.02 0.08 0.22 -0.75 4.13 3.70 2jvcA1 VAL 82 HB 0.05 0.13 0.12 -0.04 2.12 2.38 2jvcA1 VAL 82 HG13 0.03 -0.01 0.04 -0.04 0.97 1.00 2jvcA1 VAL 82 HG23 0.06 -0.02 0.04 -0.04 0.95 0.98