============================================================================= 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 3.092 0.113 -4.363 -99.200 -91.000 PHE 25 1.000 -0.342 1.909 -5.489 -99.200 -91.000 HIS 27 0.900 -3.177 -3.058 -6.888 -99.200 -91.000 PHE 30 1.000 4.840 -2.924 -1.647 -99.200 -91.000 PHE 31 1.000 -0.622 -5.447 -0.469 -99.200 -91.000 PHE 48 1.000 -6.034 0.010 6.600 -99.200 -91.000 HIS 49 0.900 -3.588 -0.767 12.864 -99.200 -91.000 PHE 58 1.000 -12.441 3.735 7.472 -99.200 -91.000 PHE 66 1.000 2.943 11.238 2.735 -99.200 -91.000 PHE 71 1.000 3.295 -0.911 1.717 -99.200 -91.000 PHE 103 1.000 -3.358 -1.661 0.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjvA12 MET 1 HA 0.02 -0.01 0.19 -0.75 4.52 3.96 1rjvA12 MET 1 HB2 0.03 -0.07 0.05 -0.04 2.15 2.12 1rjvA12 MET 1 HB3 0.02 -0.01 -0.11 -0.04 2.03 1.89 1rjvA12 MET 1 HG2 0.03 0.01 -0.01 -0.04 2.63 2.61 1rjvA12 MET 1 HG3 0.02 0.00 0.00 -0.04 2.56 2.54 1rjvA12 MET 1 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10 1rjvA12 SER 2 H 0.02 0.12 0.02 -0.55 8.46 8.08 1rjvA12 SER 2 HA 0.03 0.01 0.42 -0.75 4.49 4.19 1rjvA12 SER 2 HB2 0.02 0.10 -0.00 -0.04 3.95 4.02 1rjvA12 SER 2 HB3 0.01 0.11 0.47 -0.04 3.93 4.49 1rjvA12 MET 3 H 0.04 0.27 0.14 -0.55 8.47 8.37 1rjvA12 MET 3 HA 0.04 0.06 0.31 -0.75 4.52 4.18 1rjvA12 MET 3 HB2 0.08 0.10 0.14 -0.04 2.15 2.43 1rjvA12 MET 3 HB3 0.10 0.14 0.06 -0.04 2.03 2.29 1rjvA12 MET 3 HG2 0.21 0.09 -0.01 -0.04 2.63 2.88 1rjvA12 MET 3 HG3 0.09 -0.11 0.06 -0.04 2.56 2.56 1rjvA12 MET 3 HE3 0.04 -0.02 -0.17 -0.04 2.10 1.90 1rjvA12 THR 4 H 0.03 0.10 -0.26 -0.55 8.28 7.61 1rjvA12 THR 4 HA 0.01 -0.03 0.38 -0.75 4.39 4.00 1rjvA12 THR 4 HB 0.02 0.00 0.04 -0.04 4.32 4.34 1rjvA12 THR 4 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 1rjvA12 ASP 5 H 0.01 0.30 -0.23 -0.55 8.40 7.94 1rjvA12 ASP 5 HA 0.00 0.05 0.41 -0.75 4.63 4.33 1rjvA12 ASP 5 HB2 0.01 -0.08 0.10 -0.04 2.71 2.70 1rjvA12 ASP 5 HB3 0.01 0.19 0.11 -0.04 2.70 2.96 1rjvA12 LEU 6 H 0.01 0.26 -0.16 -0.55 8.37 7.93 1rjvA12 LEU 6 HA 0.00 0.07 0.49 -0.75 4.35 4.16 1rjvA12 LEU 6 HB2 0.02 -0.03 0.05 -0.04 1.64 1.63 1rjvA12 LEU 6 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 1rjvA12 LEU 6 HG 0.01 0.07 -0.12 -0.04 1.64 1.56 1rjvA12 LEU 6 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1rjvA12 LEU 6 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1rjvA12 LEU 7 H 0.00 0.54 0.00 -0.55 8.37 8.37 1rjvA12 LEU 7 HA -0.03 0.12 0.64 -0.75 4.35 4.32 1rjvA12 LEU 7 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 1rjvA12 LEU 7 HB3 -0.07 0.10 -0.05 -0.04 1.64 1.58 1rjvA12 LEU 7 HG 0.01 -0.09 -0.07 -0.04 1.64 1.45 1rjvA12 LEU 7 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1rjvA12 LEU 7 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.67 1rjvA12 ASN 8 H -0.02 0.10 0.04 -0.55 8.53 8.11 1rjvA12 ASN 8 HA -0.02 0.14 0.41 -0.75 4.76 4.53 1rjvA12 ASN 8 HB2 -0.06 0.11 0.06 -0.04 2.88 2.94 1rjvA12 ASN 8 HB3 -0.05 -0.30 0.05 -0.04 2.79 2.46 1rjvA12 ASN 8 HD21 -0.05 -0.04 0.08 -0.04 7.03 6.98 1rjvA12 ASN 8 HD22 -0.03 -0.02 0.07 -0.04 7.74 7.72 1rjvA12 ALA 9 H -0.01 0.30 0.20 -0.55 8.40 8.34 1rjvA12 ALA 9 HA -0.01 0.08 0.46 -0.75 4.34 4.12 1rjvA12 ALA 9 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1rjvA12 GLU 10 H -0.03 0.13 -0.13 -0.55 8.60 8.02 1rjvA12 GLU 10 HA -0.04 0.07 0.35 -0.75 4.29 3.92 1rjvA12 GLU 10 HB2 -0.04 0.01 0.07 -0.04 2.09 2.08 1rjvA12 GLU 10 HB3 -0.04 0.08 -0.03 -0.04 1.99 1.95 1rjvA12 GLU 10 HG2 -0.03 0.05 0.02 -0.04 2.34 2.35 1rjvA12 GLU 10 HG3 -0.03 0.03 0.02 -0.04 2.34 2.33 1rjvA12 ASP 11 H -0.07 0.12 -0.24 -0.55 8.40 7.65 1rjvA12 ASP 11 HA -0.13 0.12 0.52 -0.75 4.63 4.39 1rjvA12 ASP 11 HB2 -0.12 0.10 0.09 -0.04 2.71 2.74 1rjvA12 ASP 11 HB3 -0.16 0.07 0.13 -0.04 2.70 2.70 1rjvA12 ILE 12 H -0.11 0.59 -0.08 -0.55 8.25 8.10 1rjvA12 ILE 12 HA -0.27 -0.04 0.40 -0.75 4.18 3.51 1rjvA12 ILE 12 HB -0.03 0.03 0.14 -0.04 1.89 1.99 1rjvA12 ILE 12 HG12 0.08 0.14 -0.04 -0.04 1.49 1.63 1rjvA12 ILE 12 HG13 -0.05 -0.08 -0.02 -0.04 1.21 1.02 1rjvA12 ILE 12 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 1rjvA12 ILE 12 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1rjvA12 LYS 13 H -0.07 0.64 -0.15 -0.55 8.42 8.29 1rjvA12 LYS 13 HA -0.02 0.01 0.36 -0.75 4.32 3.91 1rjvA12 LYS 13 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.83 1rjvA12 LYS 13 HB3 -0.04 0.12 0.17 -0.04 1.79 1.99 1rjvA12 LYS 13 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1rjvA12 LYS 13 HG3 -0.04 0.06 -0.20 -0.04 1.46 1.24 1rjvA12 LYS 13 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1rjvA12 LYS 13 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1rjvA12 LYS 13 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 1rjvA12 LYS 13 HE3 -0.03 0.04 -0.41 -0.04 2.99 2.54 1rjvA12 LYS 14 H -0.12 0.35 -0.35 -0.55 8.42 7.74 1rjvA12 LYS 14 HA -0.09 0.05 0.57 -0.75 4.32 4.10 1rjvA12 LYS 14 HB2 -0.15 0.18 0.11 -0.04 1.87 1.97 1rjvA12 LYS 14 HB3 -0.13 -0.05 0.01 -0.04 1.79 1.58 1rjvA12 LYS 14 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 1rjvA12 LYS 14 HG3 -0.07 -0.05 -0.06 -0.04 1.46 1.24 1rjvA12 LYS 14 HD2 -0.08 0.11 0.02 -0.04 1.69 1.69 1rjvA12 LYS 14 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.54 1rjvA12 LYS 14 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1rjvA12 LYS 14 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1rjvA12 ALA 15 H -0.32 0.58 -0.10 -0.55 8.40 8.01 1rjvA12 ALA 15 HA -0.70 -0.02 0.39 -0.75 4.34 3.26 1rjvA12 ALA 15 HB3 -1.46 0.04 0.06 -0.04 1.41 -0.00 1rjvA12 VAL 16 H -0.09 0.82 -0.03 -0.55 8.24 8.38 1rjvA12 VAL 16 HA 0.37 -0.05 0.28 -0.75 4.13 3.98 1rjvA12 VAL 16 HB 0.08 0.09 0.01 -0.04 2.12 2.26 1rjvA12 VAL 16 HG13 0.17 0.03 -0.22 -0.04 0.97 0.90 1rjvA12 VAL 16 HG23 0.20 0.02 -0.11 -0.04 0.95 1.02 1rjvA12 GLY 17 H -0.02 0.26 -0.59 -0.55 8.43 7.54 1rjvA12 GLY 17 HA2 0.05 0.02 0.39 -0.51 4.01 3.95 1rjvA12 GLY 17 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 1rjvA12 ALA 18 H -0.06 0.53 -0.31 -0.55 8.40 8.01 1rjvA12 ALA 18 HA -0.05 0.06 0.55 -0.75 4.34 4.15 1rjvA12 ALA 18 HB3 -0.21 -0.00 0.07 -0.04 1.41 1.22 1rjvA12 PHE 19 H 0.17 0.37 -0.10 -0.55 8.34 8.22 1rjvA12 PHE 19 HA 0.07 0.03 0.72 -0.75 4.62 4.69 1rjvA12 PHE 19 HB2 0.17 0.14 0.06 -0.04 3.15 3.48 1rjvA12 PHE 19 HB3 0.17 -0.03 0.13 -0.04 3.06 3.29 1rjvA12 PHE 19 HD2 -0.19 0.01 -0.05 -0.04 7.28 7.01 1rjvA12 PHE 19 HE2 -1.62 -0.06 -0.22 -0.04 7.38 5.44 1rjvA12 PHE 19 HZ -0.46 -0.02 -0.10 -0.04 7.32 6.70 1rjvA12 SER 20 H 0.17 0.18 -0.42 -0.55 8.46 7.84 1rjvA12 SER 20 HA 0.15 0.10 0.35 -0.75 4.49 4.34 1rjvA12 SER 20 HB2 0.11 0.11 0.07 -0.04 3.95 4.20 1rjvA12 SER 20 HB3 0.08 0.16 0.18 -0.04 3.93 4.31 1rjvA12 ALA 21 H 0.17 0.77 0.06 -0.55 8.40 8.85 1rjvA12 ALA 21 HA 0.08 0.09 0.62 -0.75 4.34 4.38 1rjvA12 ALA 21 HB3 0.11 -0.00 -0.15 -0.04 1.41 1.33 1rjvA12 THR 22 H 0.08 0.10 0.03 -0.55 8.28 7.94 1rjvA12 THR 22 HA 0.08 0.20 0.86 -0.75 4.39 4.78 1rjvA12 THR 22 HB 0.05 -0.10 0.25 -0.04 4.32 4.48 1rjvA12 THR 22 HG23 0.05 0.05 0.04 -0.04 1.22 1.32 1rjvA12 ASP 23 H 0.07 0.17 0.13 -0.55 8.40 8.22 1rjvA12 ASP 23 HA 0.10 0.02 0.49 -0.75 4.63 4.48 1rjvA12 ASP 23 HB2 0.06 0.11 0.15 -0.04 2.71 2.99 1rjvA12 ASP 23 HB3 0.05 -0.13 0.07 -0.04 2.70 2.65 1rjvA12 SER 24 H 0.16 0.75 -0.37 -0.55 8.46 8.47 1rjvA12 SER 24 HA 0.13 0.16 0.55 -0.75 4.49 4.58 1rjvA12 SER 24 HB2 0.11 0.02 -0.01 -0.04 3.95 4.04 1rjvA12 SER 24 HB3 0.09 0.05 0.12 -0.04 3.93 4.15 1rjvA12 PHE 25 H 0.32 0.07 -0.08 -0.55 8.34 8.11 1rjvA12 PHE 25 HA 0.38 0.17 0.42 -0.75 4.62 4.84 1rjvA12 PHE 25 HB2 0.11 -0.01 0.13 -0.04 3.15 3.34 1rjvA12 PHE 25 HB3 0.20 0.00 0.18 -0.04 3.06 3.40 1rjvA12 PHE 25 HD2 0.06 0.05 0.03 -0.04 7.28 7.39 1rjvA12 PHE 25 HE2 -0.37 0.01 -0.04 -0.04 7.38 6.93 1rjvA12 PHE 25 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 1rjvA12 ASP 26 H 0.16 0.72 0.37 -0.55 8.40 9.11 1rjvA12 ASP 26 HA -0.04 0.09 0.18 -0.75 4.63 4.10 1rjvA12 ASP 26 HB2 -0.01 0.40 0.22 -0.04 2.71 3.28 1rjvA12 ASP 26 HB3 -0.15 -0.11 0.18 -0.04 2.70 2.57 1rjvA12 HIS 27 H 0.05 0.70 -0.19 -0.55 8.41 8.42 1rjvA12 HIS 27 HA -0.14 0.01 0.14 -0.75 4.63 3.88 1rjvA12 HIS 27 HB2 0.06 0.00 -0.06 -0.04 3.26 3.23 1rjvA12 HIS 27 HB3 0.08 0.02 0.02 -0.04 3.20 3.27 1rjvA12 HIS 27 HD2 0.39 0.23 0.13 -0.04 6.97 7.67 1rjvA12 HIS 27 HE1 0.04 0.18 -0.03 -0.04 7.75 7.90 1rjvA12 LYS 28 H -1.00 0.21 -0.10 -0.55 8.42 6.98 1rjvA12 LYS 28 HA -0.13 0.03 0.54 -0.75 4.32 4.01 1rjvA12 LYS 28 HB2 -0.13 0.12 0.08 -0.04 1.87 1.90 1rjvA12 LYS 28 HB3 -0.30 0.10 0.14 -0.04 1.79 1.68 1rjvA12 LYS 28 HG2 -0.17 -0.01 -0.04 -0.04 1.46 1.20 1rjvA12 LYS 28 HG3 -0.17 0.11 0.00 -0.04 1.46 1.36 1rjvA12 LYS 28 HD2 -1.07 0.08 0.01 -0.04 1.69 0.67 1rjvA12 LYS 28 HD3 -0.39 -0.26 -0.22 -0.04 1.68 0.77 1rjvA12 LYS 28 HE2 -0.12 0.14 -0.02 -0.04 2.99 2.95 1rjvA12 LYS 28 HE3 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1rjvA12 LYS 29 H -0.20 0.23 -0.24 -0.55 8.42 7.66 1rjvA12 LYS 29 HA -0.10 0.05 0.40 -0.75 4.32 3.92 1rjvA12 LYS 29 HB2 -0.12 -0.04 0.12 -0.04 1.87 1.79 1rjvA12 LYS 29 HB3 -0.15 0.09 0.13 -0.04 1.79 1.83 1rjvA12 LYS 29 HG2 -0.10 -0.04 0.04 -0.04 1.46 1.32 1rjvA12 LYS 29 HG3 -0.08 -0.00 0.04 -0.04 1.46 1.37 1rjvA12 LYS 29 HD2 -0.09 0.03 0.03 -0.04 1.69 1.62 1rjvA12 LYS 29 HD3 -0.09 0.01 -0.03 -0.04 1.68 1.53 1rjvA12 LYS 29 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1rjvA12 LYS 29 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1rjvA12 PHE 30 H -0.17 0.70 -0.06 -0.55 8.34 8.26 1rjvA12 PHE 30 HA -0.37 0.04 0.44 -0.75 4.62 3.97 1rjvA12 PHE 30 HB2 -1.23 0.01 -0.09 -0.04 3.15 1.80 1rjvA12 PHE 30 HB3 -0.49 0.09 0.05 -0.04 3.06 2.67 1rjvA12 PHE 30 HD2 -0.70 0.09 -0.26 -0.04 7.28 6.37 1rjvA12 PHE 30 HE2 -0.69 0.02 -0.27 -0.04 7.38 6.40 1rjvA12 PHE 30 HZ -0.94 0.02 -0.11 -0.04 7.32 6.25 1rjvA12 PHE 31 H 0.35 0.78 -0.04 -0.55 8.34 8.88 1rjvA12 PHE 31 HA -0.03 -0.06 0.28 -0.75 4.62 4.06 1rjvA12 PHE 31 HB2 -0.04 0.18 0.15 -0.04 3.15 3.40 1rjvA12 PHE 31 HB3 -0.05 -0.08 -0.00 -0.04 3.06 2.89 1rjvA12 PHE 31 HD2 -0.03 0.04 -0.02 -0.04 7.28 7.23 1rjvA12 PHE 31 HE2 -0.30 -0.04 -0.18 -0.04 7.38 6.82 1rjvA12 PHE 31 HZ -1.51 -0.07 -0.15 -0.04 7.32 5.54 1rjvA12 GLN 32 H 0.01 0.46 -0.33 -0.55 8.47 8.06 1rjvA12 GLN 32 HA -0.02 0.02 0.63 -0.75 4.36 4.23 1rjvA12 GLN 32 HB2 -0.06 0.07 0.22 -0.04 2.15 2.34 1rjvA12 GLN 32 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.93 1rjvA12 GLN 32 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 1rjvA12 GLN 32 HG3 0.00 0.00 0.04 -0.04 2.39 2.39 1rjvA12 GLN 32 HE21 -0.03 0.38 0.12 -0.04 6.97 7.40 1rjvA12 GLN 32 HE22 -0.05 -0.12 -0.08 -0.04 7.69 7.40 1rjvA12 MET 33 H -0.15 0.78 0.11 -0.55 8.47 8.65 1rjvA12 MET 33 HA -0.14 0.02 0.38 -0.75 4.52 4.03 1rjvA12 MET 33 HB2 -0.29 0.06 0.12 -0.04 2.15 2.00 1rjvA12 MET 33 HB3 -0.22 -0.06 -0.09 -0.04 2.03 1.62 1rjvA12 MET 33 HG2 -0.12 -0.04 0.02 -0.04 2.63 2.45 1rjvA12 MET 33 HG3 -0.13 0.04 0.06 -0.04 2.56 2.50 1rjvA12 MET 33 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.95 1rjvA12 VAL 34 H -0.41 0.76 -0.01 -0.55 8.24 8.02 1rjvA12 VAL 34 HA -0.32 -0.02 0.25 -0.75 4.13 3.28 1rjvA12 VAL 34 HB -1.02 0.04 -0.01 -0.04 2.12 1.09 1rjvA12 VAL 34 HG13 -0.35 -0.01 -0.20 -0.04 0.97 0.36 1rjvA12 VAL 34 HG23 -0.36 -0.03 -0.16 -0.04 0.95 0.36 1rjvA12 GLY 35 H -0.16 0.26 -0.86 -0.55 8.43 7.13 1rjvA12 GLY 35 HA2 -0.07 0.11 0.29 -0.51 4.01 3.83 1rjvA12 GLY 35 HA3 -0.09 0.07 0.44 -0.51 4.01 3.93 1rjvA12 LEU 36 H -0.13 0.47 -0.04 -0.55 8.37 8.12 1rjvA12 LEU 36 HA -0.12 0.06 0.28 -0.75 4.35 3.82 1rjvA12 LEU 36 HB2 -0.32 0.05 0.18 -0.04 1.64 1.51 1rjvA12 LEU 36 HB3 -0.21 0.02 -0.01 -0.04 1.64 1.39 1rjvA12 LEU 36 HG -0.30 0.05 -0.10 -0.04 1.64 1.25 1rjvA12 LEU 36 HD13 -1.25 -0.01 -0.11 -0.04 0.93 -0.48 1rjvA12 LEU 36 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.59 1rjvA12 LYS 37 H 0.08 0.18 -0.02 -0.55 8.42 8.11 1rjvA12 LYS 37 HA 0.07 0.05 0.39 -0.75 4.32 4.07 1rjvA12 LYS 37 HB2 0.04 0.02 -0.07 -0.04 1.87 1.82 1rjvA12 LYS 37 HB3 0.04 0.01 0.01 -0.04 1.79 1.80 1rjvA12 LYS 37 HG2 0.12 0.09 0.03 -0.04 1.46 1.66 1rjvA12 LYS 37 HG3 0.17 -0.06 -0.08 -0.04 1.46 1.45 1rjvA12 LYS 37 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1rjvA12 LYS 37 HD3 0.03 -0.10 -0.38 -0.04 1.68 1.20 1rjvA12 LYS 37 HE2 0.03 0.11 -0.10 -0.04 2.99 2.98 1rjvA12 LYS 37 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 1rjvA12 LYS 38 H -0.01 0.20 -0.86 -0.55 8.42 7.19 1rjvA12 LYS 38 HA -0.01 0.05 0.72 -0.75 4.32 4.32 1rjvA12 LYS 38 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.84 1rjvA12 LYS 38 HB3 -0.03 -0.09 0.07 -0.04 1.79 1.70 1rjvA12 LYS 38 HG2 -0.04 0.24 -0.07 -0.04 1.46 1.55 1rjvA12 LYS 38 HG3 -0.03 -0.10 -0.07 -0.04 1.46 1.23 1rjvA12 LYS 38 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.56 1rjvA12 LYS 38 HD3 -0.05 -0.04 0.07 -0.04 1.68 1.62 1rjvA12 LYS 38 HE2 -0.06 0.16 0.09 -0.04 2.99 3.14 1rjvA12 LYS 38 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 1rjvA12 LYS 39 H -0.02 0.38 0.00 -0.55 8.42 8.23 1rjvA12 LYS 39 HA -0.01 0.07 0.75 -0.75 4.32 4.38 1rjvA12 LYS 39 HB2 -0.03 0.13 0.20 -0.04 1.87 2.13 1rjvA12 LYS 39 HB3 -0.01 -0.15 0.09 -0.04 1.79 1.67 1rjvA12 LYS 39 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1rjvA12 LYS 39 HG3 -0.01 -0.17 0.17 -0.04 1.46 1.41 1rjvA12 LYS 39 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.53 1rjvA12 LYS 39 HD3 -0.04 0.07 0.12 -0.04 1.68 1.80 1rjvA12 LYS 39 HE2 -0.02 0.02 0.11 -0.04 2.99 3.05 1rjvA12 LYS 39 HE3 -0.02 0.41 0.24 -0.04 2.99 3.58 1rjvA12 SER 40 H -0.00 0.09 0.16 -0.55 8.46 8.16 1rjvA12 SER 40 HA 0.01 0.23 0.44 -0.75 4.49 4.42 1rjvA12 SER 40 HB2 0.00 0.17 0.13 -0.04 3.95 4.21 1rjvA12 SER 40 HB3 0.00 -0.13 0.09 -0.04 3.93 3.86 1rjvA12 ALA 41 H 0.01 0.21 0.17 -0.55 8.40 8.24 1rjvA12 ALA 41 HA 0.03 0.12 0.43 -0.75 4.34 4.17 1rjvA12 ALA 41 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1rjvA12 ASP 42 H 0.00 0.11 -0.11 -0.55 8.40 7.86 1rjvA12 ASP 42 HA -0.01 0.09 0.36 -0.75 4.63 4.32 1rjvA12 ASP 42 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 1rjvA12 ASP 42 HB3 -0.00 -0.00 0.04 -0.04 2.70 2.70 1rjvA12 ASP 43 H 0.00 0.05 -0.51 -0.55 8.40 7.40 1rjvA12 ASP 43 HA -0.00 0.08 0.46 -0.75 4.63 4.41 1rjvA12 ASP 43 HB2 0.00 -0.11 0.12 -0.04 2.71 2.68 1rjvA12 ASP 43 HB3 0.00 0.19 0.08 -0.04 2.70 2.93 1rjvA12 VAL 44 H 0.03 0.70 -0.06 -0.55 8.24 8.36 1rjvA12 VAL 44 HA 0.07 -0.02 0.25 -0.75 4.13 3.68 1rjvA12 VAL 44 HB 0.05 0.10 0.13 -0.04 2.12 2.36 1rjvA12 VAL 44 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.88 1rjvA12 VAL 44 HG23 0.09 0.03 -0.11 -0.04 0.95 0.91 1rjvA12 LYS 45 H 0.02 0.48 -0.45 -0.55 8.42 7.91 1rjvA12 LYS 45 HA 0.07 -0.07 0.56 -0.75 4.32 4.13 1rjvA12 LYS 45 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 1rjvA12 LYS 45 HB3 -0.03 0.12 0.13 -0.04 1.79 1.97 1rjvA12 LYS 45 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.32 1rjvA12 LYS 45 HG3 -0.17 0.12 -0.07 -0.04 1.46 1.29 1rjvA12 LYS 45 HD2 -0.33 0.03 -0.09 -0.04 1.69 1.26 1rjvA12 LYS 45 HD3 -0.77 -0.06 -0.21 -0.04 1.68 0.59 1rjvA12 LYS 45 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1rjvA12 LYS 45 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1rjvA12 LYS 46 H -0.05 0.46 -0.06 -0.55 8.42 8.22 1rjvA12 LYS 46 HA -0.15 0.02 0.44 -0.75 4.32 3.88 1rjvA12 LYS 46 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 1rjvA12 LYS 46 HB3 -0.00 -0.05 -0.00 -0.04 1.79 1.70 1rjvA12 LYS 46 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1rjvA12 LYS 46 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.32 1rjvA12 LYS 46 HD2 -0.02 0.08 -0.04 -0.04 1.69 1.67 1rjvA12 LYS 46 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1rjvA12 LYS 46 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1rjvA12 LYS 46 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1rjvA12 VAL 47 H 0.05 0.69 -0.14 -0.55 8.24 8.29 1rjvA12 VAL 47 HA 0.11 0.03 0.37 -0.75 4.13 3.88 1rjvA12 VAL 47 HB 0.14 0.10 0.08 -0.04 2.12 2.40 1rjvA12 VAL 47 HG13 0.19 -0.01 -0.17 -0.04 0.97 0.93 1rjvA12 VAL 47 HG23 0.04 0.02 -0.21 -0.04 0.95 0.77 1rjvA12 PHE 48 H 0.32 0.68 -0.07 -0.55 8.34 8.72 1rjvA12 PHE 48 HA 0.21 -0.05 0.27 -0.75 4.62 4.30 1rjvA12 PHE 48 HB2 0.21 0.02 0.12 -0.04 3.15 3.46 1rjvA12 PHE 48 HB3 0.11 0.19 0.20 -0.04 3.06 3.52 1rjvA12 PHE 48 HD2 0.15 0.08 -0.07 -0.04 7.28 7.39 1rjvA12 PHE 48 HE2 -0.12 0.12 -0.13 -0.04 7.38 7.20 1rjvA12 PHE 48 HZ -0.13 0.16 -0.26 -0.04 7.32 7.05 1rjvA12 HIS 49 H 0.18 0.57 -0.23 -0.55 8.41 8.39 1rjvA12 HIS 49 HA -0.29 -0.08 0.40 -0.75 4.63 3.90 1rjvA12 HIS 49 HB2 -0.02 0.15 0.11 -0.04 3.26 3.46 1rjvA12 HIS 49 HB3 -0.07 0.00 -0.01 -0.04 3.20 3.08 1rjvA12 HIS 49 HD2 0.04 -0.14 -0.03 -0.04 6.97 6.79 1rjvA12 HIS 49 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1rjvA12 MET 50 H 0.02 0.51 -0.35 -0.55 8.47 8.11 1rjvA12 MET 50 HA -0.04 0.04 0.33 -0.75 4.52 4.10 1rjvA12 MET 50 HB2 0.02 0.08 0.11 -0.04 2.15 2.32 1rjvA12 MET 50 HB3 -0.06 0.02 0.02 -0.04 2.03 1.97 1rjvA12 MET 50 HG2 0.03 -0.03 -0.02 -0.04 2.63 2.57 1rjvA12 MET 50 HG3 -0.04 -0.00 0.03 -0.04 2.56 2.51 1rjvA12 MET 50 HE3 -0.01 0.02 0.09 -0.04 2.10 2.17 1rjvA12 LEU 51 H -0.17 0.33 -0.22 -0.55 8.37 7.76 1rjvA12 LEU 51 HA -0.27 0.10 0.60 -0.75 4.35 4.02 1rjvA12 LEU 51 HB2 -0.20 0.11 0.08 -0.04 1.64 1.58 1rjvA12 LEU 51 HB3 -0.21 -0.14 -0.04 -0.04 1.64 1.21 1rjvA12 LEU 51 HG -0.09 -0.09 -0.09 -0.04 1.64 1.33 1rjvA12 LEU 51 HD13 -1.16 0.06 -0.14 -0.04 0.93 -0.35 1rjvA12 LEU 51 HD23 0.20 0.05 -0.13 -0.04 0.89 0.97 1rjvA12 ASP 52 H -0.32 0.43 -0.17 -0.55 8.40 7.79 1rjvA12 ASP 52 HA -0.26 -0.06 0.33 -0.75 4.63 3.90 1rjvA12 ASP 52 HB2 -0.72 0.06 -0.02 -0.04 2.71 1.98 1rjvA12 ASP 52 HB3 -0.46 0.16 0.16 -0.04 2.70 2.53 1rjvA12 LYS 53 H -0.18 0.53 0.32 -0.55 8.42 8.53 1rjvA12 LYS 53 HA -0.10 0.19 0.20 -0.75 4.32 3.87 1rjvA12 LYS 53 HB2 -0.08 -0.11 0.11 -0.04 1.87 1.75 1rjvA12 LYS 53 HB3 -0.03 0.01 0.04 -0.04 1.79 1.78 1rjvA12 LYS 53 HG2 -0.09 0.14 -0.04 -0.04 1.46 1.43 1rjvA12 LYS 53 HG3 -0.18 0.08 0.12 -0.04 1.46 1.43 1rjvA12 LYS 53 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 1rjvA12 LYS 53 HD3 0.08 -0.07 0.00 -0.04 1.68 1.65 1rjvA12 LYS 53 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1rjvA12 LYS 53 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 1rjvA12 ASP 54 H -0.10 0.01 -0.16 -0.55 8.40 7.60 1rjvA12 ASP 54 HA -0.05 0.18 0.59 -0.75 4.63 4.60 1rjvA12 ASP 54 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 1rjvA12 ASP 54 HB3 -0.04 -0.02 0.09 -0.04 2.70 2.68 1rjvA12 LYS 55 H -0.14 0.39 -0.49 -0.55 8.42 7.62 1rjvA12 LYS 55 HA -0.24 0.07 0.29 -0.75 4.32 3.68 1rjvA12 LYS 55 HB2 -0.10 0.11 -0.05 -0.04 1.87 1.78 1rjvA12 LYS 55 HB3 -0.19 -0.06 0.17 -0.04 1.79 1.67 1rjvA12 LYS 55 HG2 -0.11 0.13 -0.16 -0.04 1.46 1.28 1rjvA12 LYS 55 HG3 -0.09 -0.04 -0.05 -0.04 1.46 1.24 1rjvA12 LYS 55 HD2 -0.21 -0.11 0.02 -0.04 1.69 1.36 1rjvA12 LYS 55 HD3 -0.27 -0.01 0.12 -0.04 1.68 1.48 1rjvA12 LYS 55 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.79 1rjvA12 LYS 55 HE3 -0.11 0.11 -0.06 -0.04 2.99 2.89 1rjvA12 SER 56 H -0.09 -0.02 -0.41 -0.55 8.46 7.39 1rjvA12 SER 56 HA -0.03 0.18 0.49 -0.75 4.49 4.38 1rjvA12 SER 56 HB2 0.09 0.04 0.07 -0.04 3.95 4.10 1rjvA12 SER 56 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1rjvA12 GLY 57 H -0.20 0.00 -0.36 -0.55 8.43 7.33 1rjvA12 GLY 57 HA2 -0.19 0.00 0.18 -0.51 4.01 3.49 1rjvA12 GLY 57 HA3 -0.20 0.16 0.48 -0.51 4.01 3.94 1rjvA12 PHE 58 H -0.03 0.02 -0.20 -0.55 8.34 7.58 1rjvA12 PHE 58 HA 0.25 0.20 0.59 -0.75 4.62 4.90 1rjvA12 PHE 58 HB2 0.01 -0.05 -0.09 -0.04 3.15 2.98 1rjvA12 PHE 58 HB3 0.02 0.02 -0.12 -0.04 3.06 2.94 1rjvA12 PHE 58 HD2 0.04 -0.01 -0.16 -0.04 7.28 7.11 1rjvA12 PHE 58 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.30 1rjvA12 PHE 58 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 1rjvA12 ILE 59 H 0.26 0.54 0.15 -0.55 8.25 8.65 1rjvA12 ILE 59 HA -0.07 0.03 0.72 -0.75 4.18 4.10 1rjvA12 ILE 59 HB -0.01 -0.01 0.14 -0.04 1.89 1.97 1rjvA12 ILE 59 HG12 -0.20 0.01 -0.15 -0.04 1.49 1.11 1rjvA12 ILE 59 HG13 -0.19 -0.02 -0.09 -0.04 1.21 0.87 1rjvA12 ILE 59 HG23 -0.15 0.00 -0.13 -0.04 0.93 0.60 1rjvA12 ILE 59 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.72 1rjvA12 GLU 60 H -0.08 0.12 0.25 -0.55 8.60 8.35 1rjvA12 GLU 60 HA -0.05 0.29 0.77 -0.75 4.29 4.55 1rjvA12 GLU 60 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 1rjvA12 GLU 60 HB3 -0.01 0.16 -0.24 -0.04 1.99 1.86 1rjvA12 GLU 60 HG2 -0.05 -0.11 0.11 -0.04 2.34 2.26 1rjvA12 GLU 60 HG3 -0.03 -0.10 -0.06 -0.04 2.34 2.10 1rjvA12 GLU 61 H -0.05 0.29 0.14 -0.55 8.60 8.43 1rjvA12 GLU 61 HA -0.07 0.07 0.14 -0.75 4.29 3.67 1rjvA12 GLU 61 HB2 -0.04 0.05 0.04 -0.04 2.09 2.10 1rjvA12 GLU 61 HB3 -0.05 0.08 0.11 -0.04 1.99 2.10 1rjvA12 GLU 61 HG2 -0.03 -0.02 0.10 -0.04 2.34 2.34 1rjvA12 GLU 61 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 1rjvA12 ASP 62 H -0.03 0.07 -0.25 -0.55 8.40 7.64 1rjvA12 ASP 62 HA 0.04 0.11 0.42 -0.75 4.63 4.46 1rjvA12 ASP 62 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 1rjvA12 ASP 62 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.68 1rjvA12 GLU 63 H -0.10 0.22 0.02 -0.55 8.60 8.18 1rjvA12 GLU 63 HA -0.58 0.14 0.50 -0.75 4.29 3.59 1rjvA12 GLU 63 HB2 -0.19 -0.08 0.23 -0.04 2.09 2.01 1rjvA12 GLU 63 HB3 -0.33 0.11 0.05 -0.04 1.99 1.78 1rjvA12 GLU 63 HG2 -0.22 0.08 0.12 -0.04 2.34 2.28 1rjvA12 GLU 63 HG3 -0.12 -0.04 0.10 -0.04 2.34 2.24 1rjvA12 LEU 64 H -0.15 0.53 -0.06 -0.55 8.37 8.14 1rjvA12 LEU 64 HA -0.20 -0.02 0.24 -0.75 4.35 3.61 1rjvA12 LEU 64 HB2 -0.15 -0.02 -0.20 -0.04 1.64 1.23 1rjvA12 LEU 64 HB3 -0.12 0.05 -0.13 -0.04 1.64 1.40 1rjvA12 LEU 64 HG -0.26 -0.03 0.01 -0.04 1.64 1.32 1rjvA12 LEU 64 HD13 -0.17 -0.01 -0.17 -0.04 0.93 0.54 1rjvA12 LEU 64 HD23 -0.18 0.00 -0.05 -0.04 0.89 0.62 1rjvA12 GLY 65 H -0.04 0.30 -0.61 -0.55 8.43 7.53 1rjvA12 GLY 65 HA2 0.00 0.03 0.60 -0.51 4.01 4.13 1rjvA12 GLY 65 HA3 0.11 0.08 0.30 -0.51 4.01 3.99 1rjvA12 PHE 66 H -0.15 0.60 -0.05 -0.55 8.34 8.19 1rjvA12 PHE 66 HA -0.00 0.30 0.70 -0.75 4.62 4.86 1rjvA12 PHE 66 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 1rjvA12 PHE 66 HB3 -0.01 0.02 -0.21 -0.04 3.06 2.82 1rjvA12 PHE 66 HD2 -0.02 -0.06 -0.00 -0.04 7.28 7.16 1rjvA12 PHE 66 HE2 -0.03 0.04 0.00 -0.04 7.38 7.36 1rjvA12 PHE 66 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 1rjvA12 ILE 67 H -0.14 0.20 0.00 -0.55 8.25 7.76 1rjvA12 ILE 67 HA -0.34 0.09 0.30 -0.75 4.18 3.48 1rjvA12 ILE 67 HB -0.23 -0.04 -0.14 -0.04 1.89 1.44 1rjvA12 ILE 67 HG12 -0.20 -0.02 -0.02 -0.04 1.49 1.21 1rjvA12 ILE 67 HG13 -0.08 -0.04 -0.08 -0.04 1.21 0.97 1rjvA12 ILE 67 HG23 -0.14 0.03 0.01 -0.04 0.93 0.79 1rjvA12 ILE 67 HD13 0.09 0.01 -0.27 -0.04 0.88 0.67 1rjvA12 LEU 68 H -0.00 0.13 -0.29 -0.55 8.37 7.66 1rjvA12 LEU 68 HA 0.26 -0.02 0.29 -0.75 4.35 4.13 1rjvA12 LEU 68 HB2 0.26 0.06 -0.01 -0.04 1.64 1.91 1rjvA12 LEU 68 HB3 0.44 -0.01 0.06 -0.04 1.64 2.08 1rjvA12 LEU 68 HG 0.16 0.22 -0.01 -0.04 1.64 1.98 1rjvA12 LEU 68 HD13 -0.29 -0.04 -0.03 -0.04 0.93 0.53 1rjvA12 LEU 68 HD23 0.09 0.04 -0.20 -0.04 0.89 0.78 1rjvA12 LYS 69 H 0.07 0.59 -0.30 -0.55 8.42 8.22 1rjvA12 LYS 69 HA 0.13 0.22 0.50 -0.75 4.32 4.42 1rjvA12 LYS 69 HB2 0.22 0.15 0.10 -0.04 1.87 2.31 1rjvA12 LYS 69 HB3 0.15 -0.02 0.03 -0.04 1.79 1.90 1rjvA12 LYS 69 HG2 0.15 -0.10 0.08 -0.04 1.46 1.55 1rjvA12 LYS 69 HG3 0.27 0.05 0.06 -0.04 1.46 1.80 1rjvA12 LYS 69 HD2 0.09 -0.07 0.02 -0.04 1.69 1.68 1rjvA12 LYS 69 HD3 0.25 0.04 0.02 -0.04 1.68 1.95 1rjvA12 LYS 69 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 1rjvA12 LYS 69 HE3 0.11 0.07 0.01 -0.04 2.99 3.13 1rjvA12 GLY 70 H -0.11 0.46 -0.20 -0.55 8.43 8.03 1rjvA12 GLY 70 HA2 -0.04 0.11 0.61 -0.51 4.01 4.17 1rjvA12 GLY 70 HA3 -0.20 0.04 0.05 -0.51 4.01 3.39 1rjvA12 PHE 71 H -0.07 0.12 -0.15 -0.55 8.34 7.69 1rjvA12 PHE 71 HA 0.12 -0.03 0.43 -0.75 4.62 4.39 1rjvA12 PHE 71 HB2 0.26 0.15 0.11 -0.04 3.15 3.63 1rjvA12 PHE 71 HB3 0.38 -0.05 -0.03 -0.04 3.06 3.32 1rjvA12 PHE 71 HD2 0.09 0.01 -0.06 -0.04 7.28 7.28 1rjvA12 PHE 71 HE2 -0.03 -0.04 -0.14 -0.04 7.38 7.13 1rjvA12 PHE 71 HZ 0.09 -0.03 -0.14 -0.04 7.32 7.20 1rjvA12 SER 72 H 0.24 0.61 0.01 -0.55 8.46 8.78 1rjvA12 SER 72 HA 0.12 0.03 0.28 -0.75 4.49 4.16 1rjvA12 SER 72 HB2 0.19 -0.09 -0.51 -0.04 3.95 3.50 1rjvA12 SER 72 HB3 0.13 0.16 -0.08 -0.04 3.93 4.10 1rjvA12 PRO 73 HA 0.09 0.08 0.67 -0.51 4.44 4.76 1rjvA12 PRO 73 HB2 0.05 0.01 0.08 -0.04 2.28 2.38 1rjvA12 PRO 73 HB3 0.06 0.05 0.14 -0.04 2.02 2.23 1rjvA12 PRO 73 HG2 0.06 0.05 -0.00 -0.04 2.03 2.09 1rjvA12 PRO 73 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1rjvA12 PRO 73 HD2 0.07 0.10 0.19 -0.04 3.68 4.00 1rjvA12 PRO 73 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 1rjvA12 ASP 74 H 0.07 0.12 0.14 -0.55 8.40 8.18 1rjvA12 ASP 74 HA 0.07 -0.02 0.26 -0.75 4.63 4.19 1rjvA12 ASP 74 HB2 0.06 -0.06 -0.11 -0.04 2.71 2.56 1rjvA12 ASP 74 HB3 0.08 0.16 0.06 -0.04 2.70 2.96 1rjvA12 ALA 75 H 0.13 0.06 -0.58 -0.55 8.40 7.46 1rjvA12 ALA 75 HA 0.20 0.08 0.24 -0.75 4.34 4.11 1rjvA12 ALA 75 HB3 0.17 0.04 -0.21 -0.04 1.41 1.36 1rjvA12 ARG 76 H 0.11 -0.07 -0.19 -0.55 8.46 7.76 1rjvA12 ARG 76 HA 0.07 -0.05 0.23 -0.75 4.34 3.84 1rjvA12 ARG 76 HB2 0.09 0.21 -0.01 -0.04 1.90 2.15 1rjvA12 ARG 76 HB3 0.06 -0.11 0.10 -0.04 1.80 1.82 1rjvA12 ARG 76 HG2 0.07 -0.15 -0.22 -0.04 1.67 1.33 1rjvA12 ARG 76 HG3 0.10 0.29 -0.58 -0.04 1.67 1.44 1rjvA12 ARG 76 HD2 0.07 0.06 -0.10 -0.04 3.22 3.21 1rjvA12 ARG 76 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.12 1rjvA12 ASP 77 H 0.05 0.09 0.13 -0.55 8.40 8.13 1rjvA12 ASP 77 HA 0.10 0.26 0.86 -0.75 4.63 5.09 1rjvA12 ASP 77 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 1rjvA12 ASP 77 HB3 0.01 -0.03 0.11 -0.04 2.70 2.74 1rjvA12 LEU 78 H 0.08 0.68 0.34 -0.55 8.37 8.92 1rjvA12 LEU 78 HA 0.07 0.14 0.61 -0.75 4.35 4.41 1rjvA12 LEU 78 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.68 1rjvA12 LEU 78 HB3 -0.00 -0.15 0.09 -0.04 1.64 1.54 1rjvA12 LEU 78 HG 0.04 0.11 -0.05 -0.04 1.64 1.70 1rjvA12 LEU 78 HD13 -0.13 -0.03 -0.01 -0.04 0.93 0.72 1rjvA12 LEU 78 HD23 0.12 0.02 -0.02 -0.04 0.89 0.97 1rjvA12 SER 79 H 0.04 0.12 0.14 -0.55 8.46 8.22 1rjvA12 SER 79 HA 0.02 0.21 0.49 -0.75 4.49 4.45 1rjvA12 SER 79 HB2 0.02 0.04 0.17 -0.04 3.95 4.15 1rjvA12 SER 79 HB3 0.04 0.11 0.19 -0.04 3.93 4.23 1rjvA12 ALA 80 H 0.01 0.24 0.20 -0.55 8.40 8.30 1rjvA12 ALA 80 HA -0.01 0.13 0.36 -0.75 4.34 4.06 1rjvA12 ALA 80 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1rjvA12 LYS 81 H 0.01 0.06 -0.16 -0.55 8.42 7.77 1rjvA12 LYS 81 HA -0.00 0.13 0.53 -0.75 4.32 4.23 1rjvA12 LYS 81 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.84 1rjvA12 LYS 81 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 1rjvA12 LYS 81 HG2 0.02 0.09 0.05 -0.04 1.46 1.58 1rjvA12 LYS 81 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1rjvA12 LYS 81 HD2 0.02 -0.12 0.09 -0.04 1.69 1.64 1rjvA12 LYS 81 HD3 0.03 -0.06 0.08 -0.04 1.68 1.69 1rjvA12 LYS 81 HE2 0.02 -0.00 0.07 -0.04 2.99 3.04 1rjvA12 LYS 81 HE3 0.02 0.06 0.05 -0.04 2.99 3.08 1rjvA12 GLU 82 H 0.00 0.07 -0.34 -0.55 8.60 7.79 1rjvA12 GLU 82 HA 0.01 0.06 0.42 -0.75 4.29 4.04 1rjvA12 GLU 82 HB2 0.05 -0.13 0.01 -0.04 2.09 1.98 1rjvA12 GLU 82 HB3 -0.01 0.14 0.10 -0.04 1.99 2.18 1rjvA12 GLU 82 HG2 0.06 -0.04 0.08 -0.04 2.34 2.40 1rjvA12 GLU 82 HG3 0.16 0.04 0.10 -0.04 2.34 2.60 1rjvA12 THR 83 H -0.06 0.67 -0.04 -0.55 8.28 8.30 1rjvA12 THR 83 HA -0.17 0.03 0.28 -0.75 4.39 3.78 1rjvA12 THR 83 HB -0.05 0.05 0.10 -0.04 4.32 4.39 1rjvA12 THR 83 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.98 1rjvA12 LYS 84 H -0.04 0.41 -0.35 -0.55 8.42 7.88 1rjvA12 LYS 84 HA -0.05 0.00 0.46 -0.75 4.32 3.99 1rjvA12 LYS 84 HB2 -0.02 0.11 0.22 -0.04 1.87 2.14 1rjvA12 LYS 84 HB3 -0.02 0.01 0.02 -0.04 1.79 1.77 1rjvA12 LYS 84 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1rjvA12 LYS 84 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1rjvA12 LYS 84 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1rjvA12 LYS 84 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1rjvA12 LYS 84 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1rjvA12 LYS 84 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1rjvA12 MET 85 H -0.03 0.54 0.04 -0.55 8.47 8.47 1rjvA12 MET 85 HA -0.01 0.04 0.43 -0.75 4.52 4.23 1rjvA12 MET 85 HB2 0.02 0.02 0.15 -0.04 2.15 2.29 1rjvA12 MET 85 HB3 0.02 0.00 0.14 -0.04 2.03 2.16 1rjvA12 MET 85 HG2 0.06 -0.01 -0.05 -0.04 2.63 2.59 1rjvA12 MET 85 HG3 0.03 -0.01 0.09 -0.04 2.56 2.63 1rjvA12 MET 85 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 1rjvA12 LEU 86 H -0.11 0.80 -0.07 -0.55 8.37 8.44 1rjvA12 LEU 86 HA -0.14 -0.00 0.48 -0.75 4.35 3.93 1rjvA12 LEU 86 HB2 -0.59 -0.05 0.02 -0.04 1.64 0.98 1rjvA12 LEU 86 HB3 -0.33 0.11 0.05 -0.04 1.64 1.42 1rjvA12 LEU 86 HG -0.38 0.00 -0.21 -0.04 1.64 1.01 1rjvA12 LEU 86 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.48 1rjvA12 LEU 86 HD23 -1.22 0.00 -0.04 -0.04 0.89 -0.41 1rjvA12 MET 87 H -0.14 0.71 0.01 -0.55 8.47 8.49 1rjvA12 MET 87 HA -0.12 -0.06 0.32 -0.75 4.52 3.90 1rjvA12 MET 87 HB2 -0.08 0.07 0.14 -0.04 2.15 2.24 1rjvA12 MET 87 HB3 -0.11 -0.06 0.13 -0.04 2.03 1.95 1rjvA12 MET 87 HG2 -0.07 0.21 0.24 -0.04 2.63 2.96 1rjvA12 MET 87 HG3 -0.06 0.02 -0.06 -0.04 2.56 2.42 1rjvA12 MET 87 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1rjvA12 ALA 88 H -0.06 0.40 -0.35 -0.55 8.40 7.85 1rjvA12 ALA 88 HA -0.04 0.02 0.52 -0.75 4.34 4.08 1rjvA12 ALA 88 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1rjvA12 ALA 89 H -0.03 0.67 0.06 -0.55 8.40 8.56 1rjvA12 ALA 89 HA -0.00 0.05 0.36 -0.75 4.34 3.99 1rjvA12 ALA 89 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1rjvA12 GLY 90 H -0.09 0.74 -0.05 -0.55 8.43 8.48 1rjvA12 GLY 90 HA2 -0.08 0.02 0.32 -0.51 4.01 3.76 1rjvA12 GLY 90 HA3 -0.13 -0.00 0.21 -0.51 4.01 3.58 1rjvA12 ASP 91 H -0.07 0.42 -0.42 -0.55 8.40 7.79 1rjvA12 ASP 91 HA -0.04 0.03 0.69 -0.75 4.63 4.55 1rjvA12 ASP 91 HB2 -0.05 -0.01 -0.43 -0.04 2.71 2.18 1rjvA12 ASP 91 HB3 -0.05 0.40 0.12 -0.04 2.70 3.12 1rjvA12 LYS 92 H -0.02 0.35 -0.24 -0.55 8.42 7.96 1rjvA12 LYS 92 HA -0.01 0.21 0.51 -0.75 4.32 4.28 1rjvA12 LYS 92 HB2 0.01 0.01 0.08 -0.04 1.87 1.92 1rjvA12 LYS 92 HB3 0.01 0.14 0.09 -0.04 1.79 1.99 1rjvA12 LYS 92 HG2 0.00 0.03 0.10 -0.04 1.46 1.55 1rjvA12 LYS 92 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 1rjvA12 LYS 92 HD2 0.02 0.05 0.01 -0.04 1.69 1.72 1rjvA12 LYS 92 HD3 0.02 -0.01 0.10 -0.04 1.68 1.74 1rjvA12 LYS 92 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1rjvA12 LYS 92 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1rjvA12 ASP 93 H -0.01 -0.03 -0.42 -0.55 8.40 7.38 1rjvA12 ASP 93 HA -0.00 0.19 0.43 -0.75 4.63 4.50 1rjvA12 ASP 93 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 1rjvA12 ASP 93 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 1rjvA12 GLY 94 H -0.02 0.18 -0.15 -0.55 8.43 7.89 1rjvA12 GLY 94 HA2 -0.02 0.09 0.27 -0.51 4.01 3.85 1rjvA12 GLY 94 HA3 -0.02 0.19 0.57 -0.51 4.01 4.24 1rjvA12 ASP 95 H -0.02 -0.02 -0.03 -0.55 8.40 7.79 1rjvA12 ASP 95 HA -0.06 0.22 0.67 -0.75 4.63 4.70 1rjvA12 ASP 95 HB2 -0.03 0.02 0.07 -0.04 2.71 2.74 1rjvA12 ASP 95 HB3 -0.13 0.02 0.09 -0.04 2.70 2.64 1rjvA12 GLY 96 H -0.04 0.02 -0.17 -0.55 8.43 7.69 1rjvA12 GLY 96 HA2 -0.05 0.14 0.30 -0.51 4.01 3.90 1rjvA12 GLY 96 HA3 -0.05 0.09 0.51 -0.51 4.01 4.05 1rjvA12 LYS 97 H -0.04 0.02 -0.70 -0.55 8.42 7.14 1rjvA12 LYS 97 HA -0.00 0.32 0.83 -0.75 4.32 4.71 1rjvA12 LYS 97 HB2 0.10 -0.07 -0.06 -0.04 1.87 1.80 1rjvA12 LYS 97 HB3 0.22 -0.01 -0.10 -0.04 1.79 1.86 1rjvA12 LYS 97 HG2 -0.15 0.16 -0.13 -0.04 1.46 1.31 1rjvA12 LYS 97 HG3 -0.32 -0.01 -0.09 -0.04 1.46 1.00 1rjvA12 LYS 97 HD2 -0.10 -0.01 -0.11 -0.04 1.69 1.42 1rjvA12 LYS 97 HD3 0.00 0.01 -0.26 -0.04 1.68 1.39 1rjvA12 LYS 97 HE2 -0.04 0.22 -0.18 -0.04 2.99 2.95 1rjvA12 LYS 97 HE3 -0.07 0.04 -0.40 -0.04 2.99 2.52 1rjvA12 ILE 98 H -0.01 0.35 0.14 -0.55 8.25 8.18 1rjvA12 ILE 98 HA -0.10 0.10 0.51 -0.75 4.18 3.93 1rjvA12 ILE 98 HB -0.19 -0.07 0.07 -0.04 1.89 1.66 1rjvA12 ILE 98 HG12 -0.26 0.12 -0.29 -0.04 1.49 1.02 1rjvA12 ILE 98 HG13 -0.18 0.02 -0.21 -0.04 1.21 0.80 1rjvA12 ILE 98 HG23 -0.82 0.00 -0.16 -0.04 0.93 -0.09 1rjvA12 ILE 98 HD13 -0.43 0.01 -0.10 -0.04 0.88 0.31 1rjvA12 GLY 99 H -0.11 0.18 0.25 -0.55 8.43 8.21 1rjvA12 GLY 99 HA2 -0.68 0.23 0.72 -0.51 4.01 3.77 1rjvA12 GLY 99 HA3 -0.23 0.07 0.35 -0.51 4.01 3.69 1rjvA12 VAL 100 H -1.49 0.28 0.11 -0.55 8.24 6.59 1rjvA12 VAL 100 HA -0.31 0.09 0.31 -0.75 4.13 3.46 1rjvA12 VAL 100 HB -0.25 0.07 0.13 -0.04 2.12 2.03 1rjvA12 VAL 100 HG13 -0.15 0.02 0.09 -0.04 0.97 0.88 1rjvA12 VAL 100 HG23 0.03 0.05 -0.26 -0.04 0.95 0.72 1rjvA12 ASP 101 H -0.15 0.15 -0.05 -0.55 8.40 7.80 1rjvA12 ASP 101 HA -0.00 0.11 0.27 -0.75 4.63 4.25 1rjvA12 ASP 101 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 1rjvA12 ASP 101 HB3 -0.03 -0.00 0.06 -0.04 2.70 2.68 1rjvA12 GLU 102 H -0.06 0.04 -0.28 -0.55 8.60 7.75 1rjvA12 GLU 102 HA 0.01 0.10 0.57 -0.75 4.29 4.22 1rjvA12 GLU 102 HB2 -0.04 0.07 0.26 -0.04 2.09 2.34 1rjvA12 GLU 102 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 1rjvA12 GLU 102 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1rjvA12 GLU 102 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1rjvA12 PHE 103 H 0.09 0.65 0.06 -0.55 8.34 8.58 1rjvA12 PHE 103 HA -0.06 0.02 0.27 -0.75 4.62 4.10 1rjvA12 PHE 103 HB2 0.00 0.05 0.03 -0.04 3.15 3.19 1rjvA12 PHE 103 HB3 0.13 0.06 0.02 -0.04 3.06 3.23 1rjvA12 PHE 103 HD2 0.20 0.00 -0.06 -0.04 7.28 7.38 1rjvA12 PHE 103 HE2 0.30 0.00 -0.10 -0.04 7.38 7.54 1rjvA12 PHE 103 HZ 0.49 -0.01 -0.10 -0.04 7.32 7.67 1rjvA12 SER 104 H 0.15 0.59 -0.20 -0.55 8.46 8.46 1rjvA12 SER 104 HA 0.21 0.00 0.35 -0.75 4.49 4.29 1rjvA12 SER 104 HB2 0.10 0.04 0.04 -0.04 3.95 4.08 1rjvA12 SER 104 HB3 0.06 0.17 0.03 -0.04 3.93 4.15 1rjvA12 THR 105 H 0.04 0.44 -0.26 -0.55 8.28 7.95 1rjvA12 THR 105 HA 0.02 0.13 0.65 -0.75 4.39 4.44 1rjvA12 THR 105 HB 0.02 -0.05 0.12 -0.04 4.32 4.36 1rjvA12 THR 105 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1rjvA12 LEU 106 H 0.02 0.70 0.17 -0.55 8.37 8.72 1rjvA12 LEU 106 HA 0.04 0.05 0.36 -0.75 4.35 4.05 1rjvA12 LEU 106 HB2 0.08 0.10 0.06 -0.04 1.64 1.83 1rjvA12 LEU 106 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 1rjvA12 LEU 106 HG 0.08 -0.07 0.00 -0.04 1.64 1.61 1rjvA12 LEU 106 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.74 1rjvA12 LEU 106 HD23 0.02 0.00 0.03 -0.04 0.89 0.91 1rjvA12 VAL 107 H -0.10 0.28 -0.61 -0.55 8.24 7.26 1rjvA12 VAL 107 HA -0.03 0.08 0.56 -0.75 4.13 3.98 1rjvA12 VAL 107 HB -0.12 0.03 0.10 -0.04 2.12 2.09 1rjvA12 VAL 107 HG13 -0.74 -0.00 -0.29 -0.04 0.97 -0.11 1rjvA12 VAL 107 HG23 -0.14 0.07 -0.13 -0.04 0.95 0.71 1rjvA12 ALA 108 H -0.01 0.33 -0.18 -0.55 8.40 7.99 1rjvA12 ALA 108 HA 0.00 0.15 0.73 -0.75 4.34 4.47 1rjvA12 ALA 108 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 1rjvA12 GLU 109 H 0.01 0.55 0.17 -0.55 8.60 8.79 1rjvA12 GLU 109 HA 0.01 0.10 0.62 -0.75 4.29 4.27 1rjvA12 GLU 109 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1rjvA12 GLU 109 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1rjvA12 GLU 109 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 1rjvA12 GLU 109 HG3 0.05 0.03 -0.13 -0.04 2.34 2.25 1rjvA12 SER 110 H 0.03 -0.04 -0.67 -0.55 8.46 7.23 1rjvA12 SER 110 HA -0.01 -0.05 0.13 -0.75 4.49 3.81 1rjvA12 SER 110 HB2 -0.05 -0.11 -0.05 -0.04 3.95 3.70 1rjvA12 SER 110 HB3 -0.02 0.13 -0.44 -0.04 3.93 3.56