============================================================================= 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. PHE 19 1.000 2.903 -0.140 -5.012 -99.200 -91.000 PHE 25 1.000 0.044 1.700 -5.911 -99.200 -91.000 HIS 27 0.900 -3.307 -2.702 -7.983 -99.200 -91.000 PHE 30 1.000 4.311 -2.752 -2.373 -99.200 -91.000 PHE 31 1.000 -0.898 -5.871 -0.904 -99.200 -91.000 PHE 48 1.000 -5.630 0.304 6.562 -99.200 -91.000 HIS 49 0.900 -3.745 -0.008 13.028 -99.200 -91.000 PHE 58 1.000 -12.044 4.303 8.489 -99.200 -91.000 PHE 66 1.000 2.797 11.551 2.146 -99.200 -91.000 PHE 71 1.000 3.642 -1.381 1.971 -99.200 -91.000 PHE 103 1.000 -3.172 -1.776 0.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjvA3 MET 1 HA -0.00 -0.04 0.15 -0.75 4.52 3.88 1rjvA3 MET 1 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 1rjvA3 MET 1 HB3 0.01 -0.01 0.08 -0.04 2.03 2.06 1rjvA3 MET 1 HG2 0.02 0.01 0.03 -0.04 2.63 2.65 1rjvA3 MET 1 HG3 0.02 -0.02 0.02 -0.04 2.56 2.53 1rjvA3 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1rjvA3 SER 2 H 0.00 0.15 0.03 -0.55 8.46 8.10 1rjvA3 SER 2 HA 0.01 0.03 0.37 -0.75 4.49 4.14 1rjvA3 SER 2 HB2 0.01 0.01 -0.06 -0.04 3.95 3.86 1rjvA3 SER 2 HB3 0.01 0.05 0.30 -0.04 3.93 4.25 1rjvA3 MET 3 H 0.03 0.25 0.03 -0.55 8.47 8.23 1rjvA3 MET 3 HA 0.06 -0.05 0.46 -0.75 4.52 4.24 1rjvA3 MET 3 HB2 0.05 0.10 0.14 -0.04 2.15 2.39 1rjvA3 MET 3 HB3 0.11 0.26 0.25 -0.04 2.03 2.61 1rjvA3 MET 3 HG2 0.35 0.05 0.10 -0.04 2.63 3.08 1rjvA3 MET 3 HG3 0.16 -0.15 -0.01 -0.04 2.56 2.52 1rjvA3 MET 3 HE3 0.06 -0.03 -0.24 -0.04 2.10 1.85 1rjvA3 THR 4 H 0.04 0.32 0.22 -0.55 8.28 8.31 1rjvA3 THR 4 HA 0.02 -0.03 0.38 -0.75 4.39 4.01 1rjvA3 THR 4 HB 0.02 -0.04 -0.30 -0.04 4.32 3.96 1rjvA3 THR 4 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1rjvA3 ASP 5 H 0.02 0.32 0.14 -0.55 8.40 8.33 1rjvA3 ASP 5 HA 0.01 0.10 0.50 -0.75 4.63 4.48 1rjvA3 ASP 5 HB2 0.01 -0.05 0.09 -0.04 2.71 2.71 1rjvA3 ASP 5 HB3 0.01 0.15 0.19 -0.04 2.70 3.01 1rjvA3 LEU 6 H 0.02 0.21 0.10 -0.55 8.37 8.16 1rjvA3 LEU 6 HA 0.02 0.07 0.45 -0.75 4.35 4.13 1rjvA3 LEU 6 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 1rjvA3 LEU 6 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1rjvA3 LEU 6 HG 0.03 0.15 -0.05 -0.04 1.64 1.74 1rjvA3 LEU 6 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1rjvA3 LEU 6 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1rjvA3 LEU 7 H 0.04 -0.02 -0.14 -0.55 8.37 7.70 1rjvA3 LEU 7 HA 0.01 0.13 0.54 -0.75 4.35 4.28 1rjvA3 LEU 7 HB2 0.05 -0.04 0.00 -0.04 1.64 1.61 1rjvA3 LEU 7 HB3 -0.01 0.07 0.08 -0.04 1.64 1.74 1rjvA3 LEU 7 HG 0.07 -0.05 -0.11 -0.04 1.64 1.50 1rjvA3 LEU 7 HD13 0.17 0.00 -0.08 -0.04 0.93 0.98 1rjvA3 LEU 7 HD23 -0.01 0.05 -0.13 -0.04 0.89 0.76 1rjvA3 ASN 8 H -0.01 0.16 -0.08 -0.55 8.53 8.05 1rjvA3 ASN 8 HA -0.01 0.27 0.43 -0.75 4.76 4.70 1rjvA3 ASN 8 HB2 -0.04 0.01 -0.03 -0.04 2.88 2.77 1rjvA3 ASN 8 HB3 -0.03 -0.22 0.05 -0.04 2.79 2.55 1rjvA3 ASN 8 HD21 -0.01 -0.12 0.12 -0.04 7.03 6.97 1rjvA3 ASN 8 HD22 -0.01 0.03 0.08 -0.04 7.74 7.79 1rjvA3 ALA 9 H -0.01 0.47 0.18 -0.55 8.40 8.50 1rjvA3 ALA 9 HA -0.01 0.13 0.42 -0.75 4.34 4.12 1rjvA3 ALA 9 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1rjvA3 GLU 10 H -0.03 0.09 -0.25 -0.55 8.60 7.86 1rjvA3 GLU 10 HA -0.04 0.09 0.45 -0.75 4.29 4.04 1rjvA3 GLU 10 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.06 1rjvA3 GLU 10 HB3 -0.04 0.07 0.00 -0.04 1.99 1.97 1rjvA3 GLU 10 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1rjvA3 GLU 10 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 1rjvA3 ASP 11 H -0.07 0.10 -0.07 -0.55 8.40 7.81 1rjvA3 ASP 11 HA -0.13 0.13 0.46 -0.75 4.63 4.34 1rjvA3 ASP 11 HB2 -0.11 0.07 0.12 -0.04 2.71 2.75 1rjvA3 ASP 11 HB3 -0.15 0.03 0.04 -0.04 2.70 2.58 1rjvA3 ILE 12 H -0.10 0.59 -0.14 -0.55 8.25 8.05 1rjvA3 ILE 12 HA -0.26 -0.07 0.42 -0.75 4.18 3.52 1rjvA3 ILE 12 HB -0.04 0.02 0.10 -0.04 1.89 1.94 1rjvA3 ILE 12 HG12 0.10 0.29 -0.00 -0.04 1.49 1.84 1rjvA3 ILE 12 HG13 -0.03 -0.10 0.02 -0.04 1.21 1.06 1rjvA3 ILE 12 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 1rjvA3 ILE 12 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.67 1rjvA3 LYS 13 H -0.08 0.44 -0.33 -0.55 8.42 7.89 1rjvA3 LYS 13 HA -0.05 0.02 0.42 -0.75 4.32 3.96 1rjvA3 LYS 13 HB2 -0.03 -0.06 0.10 -0.04 1.87 1.84 1rjvA3 LYS 13 HB3 -0.05 0.12 0.23 -0.04 1.79 2.05 1rjvA3 LYS 13 HG2 -0.07 0.11 0.06 -0.04 1.46 1.52 1rjvA3 LYS 13 HG3 -0.05 -0.05 -0.19 -0.04 1.46 1.13 1rjvA3 LYS 13 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.59 1rjvA3 LYS 13 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 1rjvA3 LYS 13 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1rjvA3 LYS 13 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1rjvA3 LYS 14 H -0.14 0.37 -0.16 -0.55 8.42 7.94 1rjvA3 LYS 14 HA -0.12 0.03 0.50 -0.75 4.32 3.98 1rjvA3 LYS 14 HB2 -0.17 0.20 0.12 -0.04 1.87 1.98 1rjvA3 LYS 14 HB3 -0.17 -0.07 -0.04 -0.04 1.79 1.47 1rjvA3 LYS 14 HG2 -0.09 -0.03 0.02 -0.04 1.46 1.32 1rjvA3 LYS 14 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.33 1rjvA3 LYS 14 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 1rjvA3 LYS 14 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 1rjvA3 LYS 14 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1rjvA3 LYS 14 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1rjvA3 ALA 15 H -0.36 0.59 -0.20 -0.55 8.40 7.89 1rjvA3 ALA 15 HA -0.97 -0.04 0.35 -0.75 4.34 2.92 1rjvA3 ALA 15 HB3 -1.25 0.04 0.04 -0.04 1.41 0.20 1rjvA3 VAL 16 H -0.19 0.80 -0.02 -0.55 8.24 8.28 1rjvA3 VAL 16 HA 0.15 -0.05 0.33 -0.75 4.13 3.81 1rjvA3 VAL 16 HB 0.01 0.09 0.06 -0.04 2.12 2.23 1rjvA3 VAL 16 HG13 0.10 0.01 -0.19 -0.04 0.97 0.85 1rjvA3 VAL 16 HG23 0.09 0.01 -0.07 -0.04 0.95 0.95 1rjvA3 GLY 17 H -0.08 0.38 -0.45 -0.55 8.43 7.73 1rjvA3 GLY 17 HA2 0.01 0.01 0.38 -0.51 4.01 3.91 1rjvA3 GLY 17 HA3 -0.04 0.05 0.27 -0.51 4.01 3.79 1rjvA3 ALA 18 H -0.12 0.45 -0.39 -0.55 8.40 7.79 1rjvA3 ALA 18 HA -0.02 0.06 0.50 -0.75 4.34 4.13 1rjvA3 ALA 18 HB3 -0.20 0.00 0.08 -0.04 1.41 1.26 1rjvA3 PHE 19 H 0.06 0.43 0.01 -0.55 8.34 8.28 1rjvA3 PHE 19 HA 0.02 -0.11 0.39 -0.75 4.62 4.17 1rjvA3 PHE 19 HB2 0.11 0.18 0.04 -0.04 3.15 3.44 1rjvA3 PHE 19 HB3 0.11 -0.05 0.12 -0.04 3.06 3.20 1rjvA3 PHE 19 HD2 -0.27 -0.01 -0.14 -0.04 7.28 6.82 1rjvA3 PHE 19 HE2 -0.82 -0.07 -0.28 -0.04 7.38 6.16 1rjvA3 PHE 19 HZ -0.72 0.00 -0.08 -0.04 7.32 6.48 1rjvA3 SER 20 H 0.14 0.15 -0.95 -0.55 8.46 7.25 1rjvA3 SER 20 HA 0.13 0.08 0.41 -0.75 4.49 4.35 1rjvA3 SER 20 HB2 0.08 0.17 0.07 -0.04 3.95 4.23 1rjvA3 SER 20 HB3 0.06 0.18 0.13 -0.04 3.93 4.26 1rjvA3 ALA 21 H 0.15 0.70 -0.11 -0.55 8.40 8.59 1rjvA3 ALA 21 HA 0.07 0.14 0.66 -0.75 4.34 4.46 1rjvA3 ALA 21 HB3 0.10 -0.00 -0.13 -0.04 1.41 1.34 1rjvA3 THR 22 H 0.07 0.26 0.15 -0.55 8.28 8.21 1rjvA3 THR 22 HA 0.07 0.08 0.92 -0.75 4.39 4.71 1rjvA3 THR 22 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 1rjvA3 THR 22 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 1rjvA3 ASP 23 H 0.06 0.09 0.19 -0.55 8.40 8.20 1rjvA3 ASP 23 HA 0.04 -0.07 0.35 -0.75 4.63 4.19 1rjvA3 ASP 23 HB2 0.04 0.24 -0.14 -0.04 2.71 2.81 1rjvA3 ASP 23 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1rjvA3 SER 24 H 0.13 0.03 -0.42 -0.55 8.46 7.65 1rjvA3 SER 24 HA 0.10 0.22 0.55 -0.75 4.49 4.61 1rjvA3 SER 24 HB2 0.12 -0.04 -0.10 -0.04 3.95 3.88 1rjvA3 SER 24 HB3 0.09 0.03 0.09 -0.04 3.93 4.11 1rjvA3 PHE 25 H 0.25 -0.05 -0.20 -0.55 8.34 7.79 1rjvA3 PHE 25 HA 0.07 0.05 0.10 -0.75 4.62 4.08 1rjvA3 PHE 25 HB2 -0.10 -0.07 0.07 -0.04 3.15 3.01 1rjvA3 PHE 25 HB3 0.01 0.06 0.14 -0.04 3.06 3.22 1rjvA3 PHE 25 HD2 -0.29 -0.00 0.01 -0.04 7.28 6.96 1rjvA3 PHE 25 HE2 -0.50 0.03 -0.03 -0.04 7.38 6.85 1rjvA3 PHE 25 HZ -0.38 0.01 -0.05 -0.04 7.32 6.86 1rjvA3 ASP 26 H 0.23 0.24 -0.00 -0.55 8.40 8.32 1rjvA3 ASP 26 HA 0.09 0.17 0.29 -0.75 4.63 4.42 1rjvA3 ASP 26 HB2 0.03 -0.03 0.18 -0.04 2.71 2.85 1rjvA3 ASP 26 HB3 0.09 0.22 0.14 -0.04 2.70 3.12 1rjvA3 HIS 27 H 0.41 0.69 -0.20 -0.55 8.41 8.77 1rjvA3 HIS 27 HA 0.29 -0.02 0.13 -0.75 4.63 4.28 1rjvA3 HIS 27 HB2 0.14 0.03 -0.02 -0.04 3.26 3.36 1rjvA3 HIS 27 HB3 0.31 0.01 0.03 -0.04 3.20 3.50 1rjvA3 HIS 27 HD2 -0.02 -0.02 -0.18 -0.04 6.97 6.71 1rjvA3 HIS 27 HE1 0.11 0.02 -0.03 -0.04 7.75 7.81 1rjvA3 LYS 28 H -0.43 0.17 -0.17 -0.55 8.42 7.44 1rjvA3 LYS 28 HA -0.07 0.08 0.49 -0.75 4.32 4.07 1rjvA3 LYS 28 HB2 -0.11 -0.01 0.04 -0.04 1.87 1.75 1rjvA3 LYS 28 HB3 -0.09 0.12 0.07 -0.04 1.79 1.85 1rjvA3 LYS 28 HG2 -0.18 0.21 0.04 -0.04 1.46 1.49 1rjvA3 LYS 28 HG3 -0.39 -0.08 0.07 -0.04 1.46 1.01 1rjvA3 LYS 28 HD2 -0.99 0.02 -0.00 -0.04 1.69 0.67 1rjvA3 LYS 28 HD3 -0.36 -0.19 -0.12 -0.04 1.68 0.97 1rjvA3 LYS 28 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.77 1rjvA3 LYS 28 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.82 1rjvA3 LYS 29 H -0.03 0.37 -0.04 -0.55 8.42 8.17 1rjvA3 LYS 29 HA -0.03 0.05 0.50 -0.75 4.32 4.08 1rjvA3 LYS 29 HB2 -0.02 0.10 0.21 -0.04 1.87 2.13 1rjvA3 LYS 29 HB3 -0.05 0.01 0.01 -0.04 1.79 1.73 1rjvA3 LYS 29 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1rjvA3 LYS 29 HG3 -0.02 0.03 0.05 -0.04 1.46 1.47 1rjvA3 LYS 29 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.62 1rjvA3 LYS 29 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 1rjvA3 LYS 29 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1rjvA3 LYS 29 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1rjvA3 PHE 30 H 0.03 0.52 -0.13 -0.55 8.34 8.21 1rjvA3 PHE 30 HA -0.39 0.06 0.38 -0.75 4.62 3.91 1rjvA3 PHE 30 HB2 -1.09 -0.05 -0.09 -0.04 3.15 1.88 1rjvA3 PHE 30 HB3 -0.33 0.09 0.01 -0.04 3.06 2.78 1rjvA3 PHE 30 HD2 -1.06 0.02 -0.18 -0.04 7.28 6.02 1rjvA3 PHE 30 HE2 -0.93 0.04 -0.26 -0.04 7.38 6.19 1rjvA3 PHE 30 HZ -1.99 0.03 -0.12 -0.04 7.32 5.20 1rjvA3 PHE 31 H 0.40 0.74 -0.12 -0.55 8.34 8.81 1rjvA3 PHE 31 HA 0.00 -0.06 0.29 -0.75 4.62 4.10 1rjvA3 PHE 31 HB2 0.01 0.23 0.15 -0.04 3.15 3.50 1rjvA3 PHE 31 HB3 -0.02 -0.05 -0.03 -0.04 3.06 2.93 1rjvA3 PHE 31 HD2 0.04 0.00 0.01 -0.04 7.28 7.29 1rjvA3 PHE 31 HE2 -0.35 -0.05 -0.10 -0.04 7.38 6.84 1rjvA3 PHE 31 HZ -1.23 -0.09 -0.19 -0.04 7.32 5.78 1rjvA3 GLN 32 H 0.04 0.36 -0.34 -0.55 8.47 7.99 1rjvA3 GLN 32 HA -0.01 0.02 0.63 -0.75 4.36 4.24 1rjvA3 GLN 32 HB2 -0.04 0.09 0.24 -0.04 2.15 2.40 1rjvA3 GLN 32 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 1rjvA3 GLN 32 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 1rjvA3 GLN 32 HG3 0.02 0.08 0.07 -0.04 2.39 2.52 1rjvA3 GLN 32 HE21 -0.01 0.21 -0.10 -0.04 6.97 7.02 1rjvA3 GLN 32 HE22 -0.03 -0.09 -0.14 -0.04 7.69 7.39 1rjvA3 MET 33 H -0.15 0.77 0.08 -0.55 8.47 8.62 1rjvA3 MET 33 HA -0.14 0.01 0.33 -0.75 4.52 3.96 1rjvA3 MET 33 HB2 -0.33 0.07 0.08 -0.04 2.15 1.93 1rjvA3 MET 33 HB3 -0.25 -0.07 -0.14 -0.04 2.03 1.53 1rjvA3 MET 33 HG2 -0.12 -0.04 -0.00 -0.04 2.63 2.43 1rjvA3 MET 33 HG3 -0.12 0.02 0.05 -0.04 2.56 2.48 1rjvA3 MET 33 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.94 1rjvA3 VAL 34 H -0.43 0.66 -0.13 -0.55 8.24 7.79 1rjvA3 VAL 34 HA -0.33 0.04 0.33 -0.75 4.13 3.41 1rjvA3 VAL 34 HB -1.05 0.04 -0.01 -0.04 2.12 1.07 1rjvA3 VAL 34 HG13 -0.43 -0.01 -0.16 -0.04 0.97 0.33 1rjvA3 VAL 34 HG23 -0.40 -0.02 -0.11 -0.04 0.95 0.38 1rjvA3 GLY 35 H -0.15 0.45 -0.59 -0.55 8.43 7.59 1rjvA3 GLY 35 HA2 -0.06 0.11 0.30 -0.51 4.01 3.85 1rjvA3 GLY 35 HA3 -0.07 0.04 0.38 -0.51 4.01 3.85 1rjvA3 LEU 36 H -0.13 0.39 -0.14 -0.55 8.37 7.95 1rjvA3 LEU 36 HA -0.05 0.05 0.21 -0.75 4.35 3.81 1rjvA3 LEU 36 HB2 -0.38 0.08 0.17 -0.04 1.64 1.48 1rjvA3 LEU 36 HB3 -0.13 0.03 -0.02 -0.04 1.64 1.48 1rjvA3 LEU 36 HG -0.18 0.04 -0.10 -0.04 1.64 1.36 1rjvA3 LEU 36 HD13 -0.88 -0.01 -0.10 -0.04 0.93 -0.09 1rjvA3 LEU 36 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1rjvA3 LYS 37 H 0.17 0.19 0.02 -0.55 8.42 8.24 1rjvA3 LYS 37 HA 0.12 0.05 0.41 -0.75 4.32 4.15 1rjvA3 LYS 37 HB2 0.08 0.01 -0.07 -0.04 1.87 1.85 1rjvA3 LYS 37 HB3 0.06 0.02 -0.02 -0.04 1.79 1.81 1rjvA3 LYS 37 HG2 0.11 0.10 0.05 -0.04 1.46 1.68 1rjvA3 LYS 37 HG3 0.25 -0.08 -0.03 -0.04 1.46 1.56 1rjvA3 LYS 37 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 1rjvA3 LYS 37 HD3 -0.01 -0.07 -0.34 -0.04 1.68 1.21 1rjvA3 LYS 37 HE2 0.06 -0.03 -0.14 -0.04 2.99 2.84 1rjvA3 LYS 37 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.86 1rjvA3 LYS 38 H 0.02 0.09 -0.92 -0.55 8.42 7.06 1rjvA3 LYS 38 HA 0.01 0.05 0.65 -0.75 4.32 4.29 1rjvA3 LYS 38 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 1rjvA3 LYS 38 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1rjvA3 LYS 38 HG2 -0.01 0.13 -0.18 -0.04 1.46 1.36 1rjvA3 LYS 38 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1rjvA3 LYS 38 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1rjvA3 LYS 38 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.63 1rjvA3 LYS 38 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1rjvA3 LYS 38 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1rjvA3 LYS 39 H 0.02 0.36 0.04 -0.55 8.42 8.29 1rjvA3 LYS 39 HA 0.02 0.03 0.66 -0.75 4.32 4.28 1rjvA3 LYS 39 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 1rjvA3 LYS 39 HB3 0.04 -0.10 0.01 -0.04 1.79 1.70 1rjvA3 LYS 39 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 1rjvA3 LYS 39 HG3 0.02 -0.14 0.12 -0.04 1.46 1.42 1rjvA3 LYS 39 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1rjvA3 LYS 39 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1rjvA3 LYS 39 HE2 0.00 0.05 0.18 -0.04 2.99 3.19 1rjvA3 LYS 39 HE3 0.01 0.14 0.22 -0.04 2.99 3.32 1rjvA3 SER 40 H 0.03 0.10 0.15 -0.55 8.46 8.19 1rjvA3 SER 40 HA 0.03 0.22 0.43 -0.75 4.49 4.42 1rjvA3 SER 40 HB2 0.02 0.15 0.13 -0.04 3.95 4.21 1rjvA3 SER 40 HB3 0.03 -0.09 0.07 -0.04 3.93 3.90 1rjvA3 ALA 41 H 0.03 0.20 0.17 -0.55 8.40 8.25 1rjvA3 ALA 41 HA 0.05 0.11 0.41 -0.75 4.34 4.15 1rjvA3 ALA 41 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1rjvA3 ASP 42 H 0.03 0.13 -0.07 -0.55 8.40 7.95 1rjvA3 ASP 42 HA 0.04 0.08 0.37 -0.75 4.63 4.36 1rjvA3 ASP 42 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 1rjvA3 ASP 42 HB3 0.03 0.09 -0.03 -0.04 2.70 2.75 1rjvA3 ASP 43 H 0.05 0.11 -0.58 -0.55 8.40 7.42 1rjvA3 ASP 43 HA 0.05 0.12 0.52 -0.75 4.63 4.57 1rjvA3 ASP 43 HB2 0.04 -0.08 0.07 -0.04 2.71 2.69 1rjvA3 ASP 43 HB3 0.05 0.12 0.02 -0.04 2.70 2.86 1rjvA3 VAL 44 H 0.07 0.71 -0.04 -0.55 8.24 8.43 1rjvA3 VAL 44 HA 0.14 -0.01 0.29 -0.75 4.13 3.80 1rjvA3 VAL 44 HB 0.09 0.10 0.10 -0.04 2.12 2.36 1rjvA3 VAL 44 HG13 0.12 -0.02 -0.13 -0.04 0.97 0.90 1rjvA3 VAL 44 HG23 0.15 0.02 -0.11 -0.04 0.95 0.98 1rjvA3 LYS 45 H 0.07 0.65 -0.22 -0.55 8.42 8.37 1rjvA3 LYS 45 HA 0.06 -0.09 0.44 -0.75 4.32 3.97 1rjvA3 LYS 45 HB2 0.03 -0.07 0.06 -0.04 1.87 1.84 1rjvA3 LYS 45 HB3 0.06 0.12 0.11 -0.04 1.79 2.04 1rjvA3 LYS 45 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 1rjvA3 LYS 45 HG3 0.10 0.12 -0.24 -0.04 1.46 1.40 1rjvA3 LYS 45 HD2 0.10 0.04 -0.08 -0.04 1.69 1.71 1rjvA3 LYS 45 HD3 -0.10 -0.09 -0.01 -0.04 1.68 1.44 1rjvA3 LYS 45 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1rjvA3 LYS 45 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1rjvA3 LYS 46 H 0.09 0.35 -0.30 -0.55 8.42 8.01 1rjvA3 LYS 46 HA 0.15 0.00 0.36 -0.75 4.32 4.08 1rjvA3 LYS 46 HB2 0.07 0.04 0.16 -0.04 1.87 2.11 1rjvA3 LYS 46 HB3 0.06 0.16 0.05 -0.04 1.79 2.01 1rjvA3 LYS 46 HG2 0.08 -0.03 0.02 -0.04 1.46 1.50 1rjvA3 LYS 46 HG3 0.09 -0.07 0.04 -0.04 1.46 1.48 1rjvA3 LYS 46 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1rjvA3 LYS 46 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1rjvA3 LYS 46 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.96 1rjvA3 LYS 46 HE3 0.06 0.04 0.05 -0.04 2.99 3.10 1rjvA3 VAL 47 H 0.11 0.52 -0.26 -0.55 8.24 8.07 1rjvA3 VAL 47 HA 0.04 0.06 0.49 -0.75 4.13 3.98 1rjvA3 VAL 47 HB 0.19 0.15 0.14 -0.04 2.12 2.57 1rjvA3 VAL 47 HG13 0.25 -0.03 -0.17 -0.04 0.97 0.98 1rjvA3 VAL 47 HG23 0.12 0.01 -0.20 -0.04 0.95 0.84 1rjvA3 PHE 48 H 0.29 0.58 0.03 -0.55 8.34 8.68 1rjvA3 PHE 48 HA -0.04 -0.02 0.28 -0.75 4.62 4.09 1rjvA3 PHE 48 HB2 0.10 -0.02 0.08 -0.04 3.15 3.28 1rjvA3 PHE 48 HB3 -0.04 0.17 0.18 -0.04 3.06 3.33 1rjvA3 PHE 48 HD2 -0.30 0.08 -0.09 -0.04 7.28 6.92 1rjvA3 PHE 48 HE2 -0.27 0.05 -0.19 -0.04 7.38 6.93 1rjvA3 PHE 48 HZ -0.16 0.06 -0.38 -0.04 7.32 6.80 1rjvA3 HIS 49 H 0.12 0.55 -0.19 -0.55 8.41 8.34 1rjvA3 HIS 49 HA -0.28 -0.06 0.39 -0.75 4.63 3.94 1rjvA3 HIS 49 HB2 -0.00 0.12 0.09 -0.04 3.26 3.44 1rjvA3 HIS 49 HB3 -0.05 0.05 -0.00 -0.04 3.20 3.16 1rjvA3 HIS 49 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.87 1rjvA3 HIS 49 HE1 -0.06 0.07 0.02 -0.04 7.75 7.74 1rjvA3 MET 50 H -0.06 0.46 -0.67 -0.55 8.47 7.65 1rjvA3 MET 50 HA -0.07 0.12 0.78 -0.75 4.52 4.59 1rjvA3 MET 50 HB2 -0.03 0.17 0.08 -0.04 2.15 2.32 1rjvA3 MET 50 HB3 -0.14 0.00 0.01 -0.04 2.03 1.86 1rjvA3 MET 50 HG2 -0.02 -0.01 0.05 -0.04 2.63 2.61 1rjvA3 MET 50 HG3 -0.05 -0.02 0.10 -0.04 2.56 2.55 1rjvA3 MET 50 HE3 -0.02 0.01 0.10 -0.04 2.10 2.15 1rjvA3 LEU 51 H -0.23 0.28 -0.01 -0.55 8.37 7.87 1rjvA3 LEU 51 HA -0.18 0.11 0.57 -0.75 4.35 4.10 1rjvA3 LEU 51 HB2 -0.27 0.05 0.10 -0.04 1.64 1.47 1rjvA3 LEU 51 HB3 -0.20 -0.11 -0.03 -0.04 1.64 1.25 1rjvA3 LEU 51 HG -0.28 0.11 -0.01 -0.04 1.64 1.41 1rjvA3 LEU 51 HD13 -0.83 -0.01 -0.20 -0.04 0.93 -0.15 1rjvA3 LEU 51 HD23 0.13 -0.03 -0.10 -0.04 0.89 0.85 1rjvA3 ASP 52 H -0.44 0.57 -0.08 -0.55 8.40 7.91 1rjvA3 ASP 52 HA -0.28 -0.02 0.54 -0.75 4.63 4.13 1rjvA3 ASP 52 HB2 -0.87 0.06 -0.06 -0.04 2.71 1.80 1rjvA3 ASP 52 HB3 -0.34 0.14 0.10 -0.04 2.70 2.56 1rjvA3 LYS 53 H -0.16 0.22 0.18 -0.55 8.42 8.11 1rjvA3 LYS 53 HA -0.06 0.20 0.23 -0.75 4.32 3.94 1rjvA3 LYS 53 HB2 -0.12 -0.09 0.14 -0.04 1.87 1.76 1rjvA3 LYS 53 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 1rjvA3 LYS 53 HG2 -0.07 0.12 -0.20 -0.04 1.46 1.27 1rjvA3 LYS 53 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1rjvA3 LYS 53 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1rjvA3 LYS 53 HD3 0.04 0.16 -0.22 -0.04 1.68 1.62 1rjvA3 LYS 53 HE2 0.30 -0.01 -0.05 -0.04 2.99 3.18 1rjvA3 LYS 53 HE3 0.23 -0.07 0.01 -0.04 2.99 3.12 1rjvA3 ASP 54 H -0.08 0.40 -0.68 -0.55 8.40 7.48 1rjvA3 ASP 54 HA -0.03 0.16 0.60 -0.75 4.63 4.60 1rjvA3 ASP 54 HB2 -0.02 0.12 -0.03 -0.04 2.71 2.74 1rjvA3 ASP 54 HB3 -0.05 -0.13 -0.23 -0.04 2.70 2.25 1rjvA3 LYS 55 H -0.09 -0.02 -0.04 -0.55 8.42 7.72 1rjvA3 LYS 55 HA -0.07 0.15 0.33 -0.75 4.32 3.98 1rjvA3 LYS 55 HB2 -0.06 0.06 -0.32 -0.04 1.87 1.51 1rjvA3 LYS 55 HB3 -0.04 0.05 0.23 -0.04 1.79 1.99 1rjvA3 LYS 55 HG2 -0.09 -0.01 0.04 -0.04 1.46 1.36 1rjvA3 LYS 55 HG3 -0.10 -0.05 0.15 -0.04 1.46 1.41 1rjvA3 LYS 55 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.52 1rjvA3 LYS 55 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.43 1rjvA3 LYS 55 HE2 -0.31 -0.11 0.11 -0.04 2.99 2.64 1rjvA3 LYS 55 HE3 -0.11 0.04 0.11 -0.04 2.99 2.99 1rjvA3 SER 56 H -0.02 0.05 -0.15 -0.55 8.46 7.80 1rjvA3 SER 56 HA 0.02 0.13 0.17 -0.75 4.49 4.06 1rjvA3 SER 56 HB2 0.23 0.05 0.05 -0.04 3.95 4.24 1rjvA3 SER 56 HB3 0.08 0.03 0.04 -0.04 3.93 4.03 1rjvA3 GLY 57 H -0.17 -0.05 -0.31 -0.55 8.43 7.35 1rjvA3 GLY 57 HA2 -0.16 0.02 0.25 -0.51 4.01 3.62 1rjvA3 GLY 57 HA3 -0.64 0.19 0.78 -0.51 4.01 3.82 1rjvA3 PHE 58 H -0.10 0.02 -0.00 -0.55 8.34 7.71 1rjvA3 PHE 58 HA 0.24 0.30 0.64 -0.75 4.62 5.05 1rjvA3 PHE 58 HB2 0.02 -0.07 -0.14 -0.04 3.15 2.92 1rjvA3 PHE 58 HB3 0.03 0.02 -0.14 -0.04 3.06 2.92 1rjvA3 PHE 58 HD2 0.02 -0.04 -0.18 -0.04 7.28 7.03 1rjvA3 PHE 58 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 1rjvA3 PHE 58 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1rjvA3 ILE 59 H 0.23 0.49 0.16 -0.55 8.25 8.58 1rjvA3 ILE 59 HA -0.04 0.07 0.90 -0.75 4.18 4.35 1rjvA3 ILE 59 HB -0.03 -0.02 0.12 -0.04 1.89 1.92 1rjvA3 ILE 59 HG12 -0.23 0.04 -0.18 -0.04 1.49 1.08 1rjvA3 ILE 59 HG13 -0.20 -0.06 -0.29 -0.04 1.21 0.62 1rjvA3 ILE 59 HG23 -0.13 0.01 -0.17 -0.04 0.93 0.59 1rjvA3 ILE 59 HD13 -0.22 0.01 -0.14 -0.04 0.88 0.49 1rjvA3 GLU 60 H -0.04 0.14 0.10 -0.55 8.60 8.25 1rjvA3 GLU 60 HA -0.04 0.29 0.66 -0.75 4.29 4.45 1rjvA3 GLU 60 HB2 -0.04 -0.06 -0.01 -0.04 2.09 1.95 1rjvA3 GLU 60 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 1rjvA3 GLU 60 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.28 1rjvA3 GLU 60 HG3 0.01 0.06 -0.31 -0.04 2.34 2.06 1rjvA3 GLU 61 H -0.05 0.26 0.12 -0.55 8.60 8.37 1rjvA3 GLU 61 HA -0.09 0.06 0.16 -0.75 4.29 3.66 1rjvA3 GLU 61 HB2 -0.06 0.04 0.05 -0.04 2.09 2.08 1rjvA3 GLU 61 HB3 -0.06 0.09 0.10 -0.04 1.99 2.07 1rjvA3 GLU 61 HG2 -0.04 0.08 0.05 -0.04 2.34 2.39 1rjvA3 GLU 61 HG3 -0.04 -0.13 0.10 -0.04 2.34 2.23 1rjvA3 ASP 62 H -0.06 0.07 -0.21 -0.55 8.40 7.65 1rjvA3 ASP 62 HA -0.03 0.09 0.39 -0.75 4.63 4.33 1rjvA3 ASP 62 HB2 -0.06 -0.09 0.02 -0.04 2.71 2.54 1rjvA3 ASP 62 HB3 -0.04 0.10 -0.05 -0.04 2.70 2.67 1rjvA3 GLU 63 H -0.16 0.25 -0.09 -0.55 8.60 8.06 1rjvA3 GLU 63 HA -0.65 0.17 0.60 -0.75 4.29 3.66 1rjvA3 GLU 63 HB2 -0.19 -0.04 0.15 -0.04 2.09 1.97 1rjvA3 GLU 63 HB3 -0.28 0.08 0.03 -0.04 1.99 1.78 1rjvA3 GLU 63 HG2 -0.19 0.14 -0.01 -0.04 2.34 2.24 1rjvA3 GLU 63 HG3 -0.13 -0.05 -0.04 -0.04 2.34 2.07 1rjvA3 LEU 64 H -0.19 0.50 -0.06 -0.55 8.37 8.08 1rjvA3 LEU 64 HA -0.17 0.00 0.22 -0.75 4.35 3.64 1rjvA3 LEU 64 HB2 -0.13 0.04 -0.30 -0.04 1.64 1.21 1rjvA3 LEU 64 HB3 -0.13 0.04 -0.07 -0.04 1.64 1.44 1rjvA3 LEU 64 HG -0.17 -0.04 -0.01 -0.04 1.64 1.37 1rjvA3 LEU 64 HD13 -0.12 0.01 -0.19 -0.04 0.93 0.59 1rjvA3 LEU 64 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.54 1rjvA3 GLY 65 H -0.18 0.31 -0.54 -0.55 8.43 7.47 1rjvA3 GLY 65 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.91 1rjvA3 GLY 65 HA3 0.05 0.09 0.25 -0.51 4.01 3.88 1rjvA3 PHE 66 H -0.36 0.63 -0.24 -0.55 8.34 7.82 1rjvA3 PHE 66 HA 0.06 0.16 0.58 -0.75 4.62 4.66 1rjvA3 PHE 66 HB2 0.05 -0.05 0.12 -0.04 3.15 3.23 1rjvA3 PHE 66 HB3 0.03 0.08 -0.01 -0.04 3.06 3.12 1rjvA3 PHE 66 HD2 0.01 -0.05 -0.11 -0.04 7.28 7.09 1rjvA3 PHE 66 HE2 -0.00 0.02 0.02 -0.04 7.38 7.37 1rjvA3 PHE 66 HZ -0.01 -0.01 0.01 -0.04 7.32 7.28 1rjvA3 ILE 67 H 0.00 0.26 0.01 -0.55 8.25 7.97 1rjvA3 ILE 67 HA -0.04 0.14 0.38 -0.75 4.18 3.91 1rjvA3 ILE 67 HB 0.06 -0.01 0.05 -0.04 1.89 1.94 1rjvA3 ILE 67 HG12 0.21 0.02 -0.01 -0.04 1.49 1.68 1rjvA3 ILE 67 HG13 0.24 -0.09 0.04 -0.04 1.21 1.36 1rjvA3 ILE 67 HG23 -0.09 0.06 0.00 -0.04 0.93 0.87 1rjvA3 ILE 67 HD13 0.58 0.00 -0.23 -0.04 0.88 1.19 1rjvA3 LEU 68 H 0.27 0.12 -0.34 -0.55 8.37 7.87 1rjvA3 LEU 68 HA 0.57 -0.02 0.37 -0.75 4.35 4.52 1rjvA3 LEU 68 HB2 0.29 0.13 -0.01 -0.04 1.64 2.00 1rjvA3 LEU 68 HB3 0.31 0.03 0.04 -0.04 1.64 1.97 1rjvA3 LEU 68 HG 0.55 -0.13 -0.02 -0.04 1.64 1.99 1rjvA3 LEU 68 HD13 0.36 0.06 0.00 -0.04 0.93 1.31 1rjvA3 LEU 68 HD23 0.44 0.02 -0.04 -0.04 0.89 1.26 1rjvA3 LYS 69 H 0.24 0.60 -0.28 -0.55 8.42 8.43 1rjvA3 LYS 69 HA 0.15 0.22 0.57 -0.75 4.32 4.50 1rjvA3 LYS 69 HB2 0.35 0.17 0.12 -0.04 1.87 2.47 1rjvA3 LYS 69 HB3 0.15 -0.02 0.13 -0.04 1.79 2.01 1rjvA3 LYS 69 HG2 0.10 -0.04 0.08 -0.04 1.46 1.56 1rjvA3 LYS 69 HG3 0.16 -0.02 0.01 -0.04 1.46 1.58 1rjvA3 LYS 69 HD2 -0.14 0.03 0.01 -0.04 1.69 1.55 1rjvA3 LYS 69 HD3 0.02 0.02 0.04 -0.04 1.68 1.71 1rjvA3 LYS 69 HE2 -0.05 -0.09 -0.01 -0.04 2.99 2.80 1rjvA3 LYS 69 HE3 -0.14 0.01 0.00 -0.04 2.99 2.82 1rjvA3 GLY 70 H 0.08 0.38 -0.33 -0.55 8.43 8.01 1rjvA3 GLY 70 HA2 -0.01 0.15 0.70 -0.51 4.01 4.34 1rjvA3 GLY 70 HA3 -0.10 0.02 -0.00 -0.51 4.01 3.41 1rjvA3 PHE 71 H 0.16 0.08 -0.02 -0.55 8.34 8.02 1rjvA3 PHE 71 HA 0.11 -0.02 0.46 -0.75 4.62 4.42 1rjvA3 PHE 71 HB2 0.23 0.04 0.15 -0.04 3.15 3.53 1rjvA3 PHE 71 HB3 0.20 -0.02 -0.02 -0.04 3.06 3.17 1rjvA3 PHE 71 HD2 0.19 -0.01 -0.08 -0.04 7.28 7.34 1rjvA3 PHE 71 HE2 0.15 -0.04 -0.12 -0.04 7.38 7.34 1rjvA3 PHE 71 HZ 0.15 -0.03 -0.13 -0.04 7.32 7.27 1rjvA3 SER 72 H 0.22 0.70 0.10 -0.55 8.46 8.93 1rjvA3 SER 72 HA 0.10 0.06 0.37 -0.75 4.49 4.27 1rjvA3 SER 72 HB2 0.15 -0.11 -0.54 -0.04 3.95 3.41 1rjvA3 SER 72 HB3 0.10 0.20 -0.08 -0.04 3.93 4.11 1rjvA3 PRO 73 HA 0.06 0.09 0.73 -0.51 4.44 4.82 1rjvA3 PRO 73 HB2 0.03 -0.00 0.08 -0.04 2.28 2.35 1rjvA3 PRO 73 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 1rjvA3 PRO 73 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 1rjvA3 PRO 73 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1rjvA3 PRO 73 HD2 0.05 0.14 0.21 -0.04 3.68 4.04 1rjvA3 PRO 73 HD3 0.05 0.14 0.09 -0.04 3.65 3.89 1rjvA3 ASP 74 H 0.05 0.13 0.11 -0.55 8.40 8.14 1rjvA3 ASP 74 HA 0.05 -0.02 0.25 -0.75 4.63 4.16 1rjvA3 ASP 74 HB2 0.04 -0.05 -0.10 -0.04 2.71 2.55 1rjvA3 ASP 74 HB3 0.05 0.14 0.05 -0.04 2.70 2.90 1rjvA3 ALA 75 H 0.10 0.05 -0.72 -0.55 8.40 7.28 1rjvA3 ALA 75 HA 0.18 0.07 0.23 -0.75 4.34 4.06 1rjvA3 ALA 75 HB3 0.17 0.06 -0.24 -0.04 1.41 1.36 1rjvA3 ARG 76 H 0.08 -0.06 -0.20 -0.55 8.46 7.73 1rjvA3 ARG 76 HA 0.04 -0.04 0.24 -0.75 4.34 3.82 1rjvA3 ARG 76 HB2 0.09 0.17 -0.00 -0.04 1.90 2.12 1rjvA3 ARG 76 HB3 0.05 -0.09 0.10 -0.04 1.80 1.82 1rjvA3 ARG 76 HG2 0.05 -0.14 -0.23 -0.04 1.67 1.31 1rjvA3 ARG 76 HG3 0.08 0.29 -0.55 -0.04 1.67 1.45 1rjvA3 ARG 76 HD2 0.06 0.05 -0.08 -0.04 3.22 3.20 1rjvA3 ARG 76 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.12 1rjvA3 ASP 77 H 0.05 0.09 0.13 -0.55 8.40 8.12 1rjvA3 ASP 77 HA 0.16 0.23 0.83 -0.75 4.63 5.09 1rjvA3 ASP 77 HB2 0.07 0.07 0.08 -0.04 2.71 2.89 1rjvA3 ASP 77 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1rjvA3 LEU 78 H 0.13 0.71 0.37 -0.55 8.37 9.03 1rjvA3 LEU 78 HA 0.08 0.07 0.67 -0.75 4.35 4.41 1rjvA3 LEU 78 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1rjvA3 LEU 78 HB3 -0.03 -0.19 0.10 -0.04 1.64 1.48 1rjvA3 LEU 78 HG 0.09 0.08 -0.04 -0.04 1.64 1.73 1rjvA3 LEU 78 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.74 1rjvA3 LEU 78 HD23 0.17 0.01 0.03 -0.04 0.89 1.06 1rjvA3 SER 79 H 0.04 0.02 0.28 -0.55 8.46 8.25 1rjvA3 SER 79 HA 0.02 0.19 0.49 -0.75 4.49 4.44 1rjvA3 SER 79 HB2 0.01 -0.21 0.18 -0.04 3.95 3.90 1rjvA3 SER 79 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 1rjvA3 ALA 80 H 0.01 0.23 0.21 -0.55 8.40 8.31 1rjvA3 ALA 80 HA -0.01 0.13 0.36 -0.75 4.34 4.07 1rjvA3 ALA 80 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1rjvA3 LYS 81 H -0.01 0.09 -0.10 -0.55 8.42 7.85 1rjvA3 LYS 81 HA -0.02 0.12 0.51 -0.75 4.32 4.18 1rjvA3 LYS 81 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 1rjvA3 LYS 81 HB3 -0.01 0.08 0.09 -0.04 1.79 1.91 1rjvA3 LYS 81 HG2 0.00 -0.09 0.09 -0.04 1.46 1.42 1rjvA3 LYS 81 HG3 0.00 0.09 0.04 -0.04 1.46 1.56 1rjvA3 LYS 81 HD2 -0.00 0.06 0.02 -0.04 1.69 1.72 1rjvA3 LYS 81 HD3 -0.01 -0.09 -0.08 -0.04 1.68 1.47 1rjvA3 LYS 81 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1rjvA3 LYS 81 HE3 0.00 0.05 0.01 -0.04 2.99 3.02 1rjvA3 GLU 82 H -0.03 0.03 -0.31 -0.55 8.60 7.74 1rjvA3 GLU 82 HA -0.08 0.10 0.44 -0.75 4.29 4.00 1rjvA3 GLU 82 HB2 -0.01 -0.20 0.22 -0.04 2.09 2.06 1rjvA3 GLU 82 HB3 -0.10 0.18 0.12 -0.04 1.99 2.15 1rjvA3 GLU 82 HG2 -0.29 0.11 0.00 -0.04 2.34 2.12 1rjvA3 GLU 82 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1rjvA3 THR 83 H -0.09 0.62 -0.08 -0.55 8.28 8.18 1rjvA3 THR 83 HA -0.19 0.02 0.27 -0.75 4.39 3.74 1rjvA3 THR 83 HB -0.06 0.10 0.10 -0.04 4.32 4.42 1rjvA3 THR 83 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 1rjvA3 LYS 84 H -0.06 0.55 -0.17 -0.55 8.42 8.18 1rjvA3 LYS 84 HA -0.06 -0.01 0.41 -0.75 4.32 3.91 1rjvA3 LYS 84 HB2 -0.04 0.09 0.23 -0.04 1.87 2.12 1rjvA3 LYS 84 HB3 -0.03 0.03 0.06 -0.04 1.79 1.80 1rjvA3 LYS 84 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1rjvA3 LYS 84 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1rjvA3 LYS 84 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1rjvA3 LYS 84 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1rjvA3 LYS 84 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1rjvA3 LYS 84 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1rjvA3 MET 85 H -0.07 0.65 -0.00 -0.55 8.47 8.50 1rjvA3 MET 85 HA -0.05 0.03 0.54 -0.75 4.52 4.30 1rjvA3 MET 85 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 1rjvA3 MET 85 HB3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 1rjvA3 MET 85 HG2 -0.01 -0.01 0.05 -0.04 2.63 2.61 1rjvA3 MET 85 HG3 -0.02 -0.02 0.04 -0.04 2.56 2.52 1rjvA3 MET 85 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1rjvA3 LEU 86 H -0.18 0.79 -0.01 -0.55 8.37 8.41 1rjvA3 LEU 86 HA -0.22 -0.03 0.37 -0.75 4.35 3.71 1rjvA3 LEU 86 HB2 -0.64 -0.04 0.06 -0.04 1.64 0.98 1rjvA3 LEU 86 HB3 -0.40 0.09 0.04 -0.04 1.64 1.33 1rjvA3 LEU 86 HG -0.30 0.01 -0.19 -0.04 1.64 1.11 1rjvA3 LEU 86 HD13 -0.24 -0.03 0.03 -0.04 0.93 0.65 1rjvA3 LEU 86 HD23 -1.17 -0.00 -0.05 -0.04 0.89 -0.38 1rjvA3 MET 87 H -0.14 0.65 -0.16 -0.55 8.47 8.27 1rjvA3 MET 87 HA -0.09 0.05 0.53 -0.75 4.52 4.26 1rjvA3 MET 87 HB2 -0.09 -0.06 0.13 -0.04 2.15 2.08 1rjvA3 MET 87 HB3 -0.07 0.13 0.20 -0.04 2.03 2.25 1rjvA3 MET 87 HG2 -0.05 0.00 -0.10 -0.04 2.63 2.44 1rjvA3 MET 87 HG3 -0.06 0.25 0.17 -0.04 2.56 2.88 1rjvA3 MET 87 HE3 -0.04 0.02 0.02 -0.04 2.10 2.06 1rjvA3 ALA 88 H -0.06 0.38 -0.07 -0.55 8.40 8.10 1rjvA3 ALA 88 HA -0.04 -0.00 0.36 -0.75 4.34 3.91 1rjvA3 ALA 88 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1rjvA3 ALA 89 H -0.06 0.79 0.03 -0.55 8.40 8.61 1rjvA3 ALA 89 HA -0.02 0.08 0.37 -0.75 4.34 4.03 1rjvA3 ALA 89 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 1rjvA3 GLY 90 H -0.09 0.51 -0.12 -0.55 8.43 8.19 1rjvA3 GLY 90 HA2 -0.02 0.01 0.45 -0.51 4.01 3.93 1rjvA3 GLY 90 HA3 -0.01 0.07 0.31 -0.51 4.01 3.88 1rjvA3 ASP 91 H -0.03 0.37 -0.57 -0.55 8.40 7.62 1rjvA3 ASP 91 HA 0.01 0.03 0.72 -0.75 4.63 4.63 1rjvA3 ASP 91 HB2 -0.01 0.06 -0.67 -0.04 2.71 2.04 1rjvA3 ASP 91 HB3 -0.02 0.17 0.02 -0.04 2.70 2.83 1rjvA3 LYS 92 H 0.01 0.22 -0.16 -0.55 8.42 7.94 1rjvA3 LYS 92 HA -0.00 0.20 0.27 -0.75 4.32 4.03 1rjvA3 LYS 92 HB2 0.01 -0.09 0.08 -0.04 1.87 1.83 1rjvA3 LYS 92 HB3 0.00 0.02 0.06 -0.04 1.79 1.84 1rjvA3 LYS 92 HG2 0.01 0.18 -0.02 -0.04 1.46 1.60 1rjvA3 LYS 92 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1rjvA3 LYS 92 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1rjvA3 LYS 92 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1rjvA3 LYS 92 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1rjvA3 LYS 92 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1rjvA3 ASP 93 H -0.00 -0.03 -0.42 -0.55 8.40 7.40 1rjvA3 ASP 93 HA -0.01 0.14 0.59 -0.75 4.63 4.60 1rjvA3 ASP 93 HB2 -0.01 -0.11 0.04 -0.04 2.71 2.59 1rjvA3 ASP 93 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.70 1rjvA3 GLY 94 H -0.01 0.54 -0.12 -0.55 8.43 8.30 1rjvA3 GLY 94 HA2 -0.02 0.15 0.34 -0.51 4.01 3.97 1rjvA3 GLY 94 HA3 -0.01 0.16 0.65 -0.51 4.01 4.29 1rjvA3 ASP 95 H -0.02 0.02 -0.09 -0.55 8.40 7.76 1rjvA3 ASP 95 HA -0.04 0.19 0.55 -0.75 4.63 4.58 1rjvA3 ASP 95 HB2 -0.04 -0.16 -0.04 -0.04 2.71 2.43 1rjvA3 ASP 95 HB3 -0.06 0.06 0.09 -0.04 2.70 2.76 1rjvA3 GLY 96 H -0.03 0.02 -0.19 -0.55 8.43 7.69 1rjvA3 GLY 96 HA2 -0.03 0.28 0.15 -0.51 4.01 3.90 1rjvA3 GLY 96 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 1rjvA3 LYS 97 H -0.02 -0.01 -0.52 -0.55 8.42 7.31 1rjvA3 LYS 97 HA 0.02 0.35 0.68 -0.75 4.32 4.62 1rjvA3 LYS 97 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 1rjvA3 LYS 97 HB3 0.17 -0.01 -0.12 -0.04 1.79 1.80 1rjvA3 LYS 97 HG2 0.03 -0.07 -0.24 -0.04 1.46 1.14 1rjvA3 LYS 97 HG3 -0.03 0.01 -0.25 -0.04 1.46 1.16 1rjvA3 LYS 97 HD2 -0.30 -0.00 -0.08 -0.04 1.69 1.26 1rjvA3 LYS 97 HD3 -0.16 -0.02 -0.09 -0.04 1.68 1.38 1rjvA3 LYS 97 HE2 -0.08 0.08 -0.01 -0.04 2.99 2.94 1rjvA3 LYS 97 HE3 -0.07 -0.13 -0.14 -0.04 2.99 2.60 1rjvA3 ILE 98 H 0.01 0.46 0.26 -0.55 8.25 8.43 1rjvA3 ILE 98 HA -0.04 0.05 0.51 -0.75 4.18 3.95 1rjvA3 ILE 98 HB -0.07 -0.08 0.15 -0.04 1.89 1.85 1rjvA3 ILE 98 HG12 -0.01 0.11 -0.38 -0.04 1.49 1.18 1rjvA3 ILE 98 HG13 -0.06 0.12 -0.03 -0.04 1.21 1.20 1rjvA3 ILE 98 HG23 -0.56 -0.00 -0.14 -0.04 0.93 0.18 1rjvA3 ILE 98 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 1rjvA3 GLY 99 H -0.12 0.17 0.30 -0.55 8.43 8.24 1rjvA3 GLY 99 HA2 -0.71 0.22 0.70 -0.51 4.01 3.71 1rjvA3 GLY 99 HA3 -0.21 0.07 0.38 -0.51 4.01 3.74 1rjvA3 VAL 100 H -1.06 0.30 0.11 -0.55 8.24 7.03 1rjvA3 VAL 100 HA -0.28 0.08 0.19 -0.75 4.13 3.36 1rjvA3 VAL 100 HB -0.50 0.05 0.12 -0.04 2.12 1.75 1rjvA3 VAL 100 HG13 -0.14 0.03 0.05 -0.04 0.97 0.87 1rjvA3 VAL 100 HG23 0.11 0.03 -0.20 -0.04 0.95 0.85 1rjvA3 ASP 101 H -0.14 0.14 -0.04 -0.55 8.40 7.81 1rjvA3 ASP 101 HA -0.00 0.11 0.38 -0.75 4.63 4.36 1rjvA3 ASP 101 HB2 -0.06 -0.08 0.06 -0.04 2.71 2.58 1rjvA3 ASP 101 HB3 -0.02 0.09 -0.01 -0.04 2.70 2.72 1rjvA3 GLU 102 H -0.05 0.10 -0.27 -0.55 8.60 7.83 1rjvA3 GLU 102 HA 0.00 0.09 0.51 -0.75 4.29 4.14 1rjvA3 GLU 102 HB2 -0.01 0.07 0.27 -0.04 2.09 2.38 1rjvA3 GLU 102 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1rjvA3 GLU 102 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1rjvA3 GLU 102 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 1rjvA3 PHE 103 H 0.10 0.65 0.09 -0.55 8.34 8.63 1rjvA3 PHE 103 HA -0.03 0.06 0.33 -0.75 4.62 4.22 1rjvA3 PHE 103 HB2 -0.04 -0.00 -0.02 -0.04 3.15 3.04 1rjvA3 PHE 103 HB3 0.06 0.07 0.05 -0.04 3.06 3.20 1rjvA3 PHE 103 HD2 0.24 0.04 -0.03 -0.04 7.28 7.48 1rjvA3 PHE 103 HE2 0.34 0.01 -0.08 -0.04 7.38 7.61 1rjvA3 PHE 103 HZ 0.50 -0.01 -0.08 -0.04 7.32 7.69 1rjvA3 SER 104 H 0.14 0.57 -0.22 -0.55 8.46 8.41 1rjvA3 SER 104 HA 0.21 0.01 0.41 -0.75 4.49 4.37 1rjvA3 SER 104 HB2 0.15 -0.00 0.05 -0.04 3.95 4.11 1rjvA3 SER 104 HB3 0.06 0.11 0.07 -0.04 3.93 4.14 1rjvA3 THR 105 H -0.01 0.35 -0.18 -0.55 8.28 7.88 1rjvA3 THR 105 HA -0.03 0.11 0.56 -0.75 4.39 4.28 1rjvA3 THR 105 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1rjvA3 THR 105 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1rjvA3 LEU 106 H -0.06 0.75 0.10 -0.55 8.37 8.61 1rjvA3 LEU 106 HA -0.02 0.03 0.36 -0.75 4.35 3.96 1rjvA3 LEU 106 HB2 -0.09 0.13 0.12 -0.04 1.64 1.76 1rjvA3 LEU 106 HB3 -0.15 -0.01 -0.06 -0.04 1.64 1.38 1rjvA3 LEU 106 HG 0.06 0.01 0.05 -0.04 1.64 1.71 1rjvA3 LEU 106 HD13 0.04 0.05 0.00 -0.04 0.93 0.98 1rjvA3 LEU 106 HD23 0.03 -0.08 -0.13 -0.04 0.89 0.67 1rjvA3 VAL 107 H -0.29 0.30 -0.41 -0.55 8.24 7.30 1rjvA3 VAL 107 HA -0.09 0.04 0.46 -0.75 4.13 3.79 1rjvA3 VAL 107 HB -0.16 0.05 0.08 -0.04 2.12 2.05 1rjvA3 VAL 107 HG13 -0.46 -0.00 -0.25 -0.04 0.97 0.22 1rjvA3 VAL 107 HG23 -0.60 0.06 -0.07 -0.04 0.95 0.30 1rjvA3 ALA 108 H -0.08 0.30 -0.32 -0.55 8.40 7.75 1rjvA3 ALA 108 HA -0.02 0.14 0.72 -0.75 4.34 4.42 1rjvA3 ALA 108 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 1rjvA3 GLU 109 H -0.03 0.57 0.09 -0.55 8.60 8.69 1rjvA3 GLU 109 HA -0.01 0.06 0.58 -0.75 4.29 4.17 1rjvA3 GLU 109 HB2 -0.00 0.09 0.11 -0.04 2.09 2.24 1rjvA3 GLU 109 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 1rjvA3 GLU 109 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 1rjvA3 GLU 109 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1rjvA3 SER 110 H -0.03 0.17 -0.37 -0.55 8.46 7.69 1rjvA3 SER 110 HA -0.07 -0.07 0.16 -0.75 4.49 3.76 1rjvA3 SER 110 HB2 -0.06 -0.12 -0.01 -0.04 3.95 3.72 1rjvA3 SER 110 HB3 -0.04 0.21 -0.34 -0.04 3.93 3.71