============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 7.789 -6.048 -29.112 -99.200 -91.000 HIS 4 0.900 12.499 -11.785 -25.291 -99.200 -91.000 HIS 5 0.900 10.862 -5.901 -23.844 -99.200 -91.000 HIS 6 0.900 6.845 -5.545 -23.455 -99.200 -91.000 HIS 7 0.900 10.003 -12.435 -19.691 -99.200 -91.000 HIS 8 0.900 2.205 -8.834 -19.811 -99.200 -91.000 HIS 10 0.900 9.660 -13.287 -12.466 -99.200 -91.000 PHE 15 1.000 -1.764 -10.689 -10.201 -99.200 -91.000 HIS 24 0.900 -8.366 13.892 6.152 -99.200 -91.000 PHE 30 1.000 -13.294 -3.624 3.374 -99.200 -91.000 PHE 63 1.000 -0.555 1.338 10.442 -99.200 -91.000 TYR 81 0.840 12.752 -4.881 0.514 -99.200 -91.000 TYR 82 0.840 9.689 -2.352 2.662 -99.200 -91.000 HIS 91 0.900 -4.619 5.154 7.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjrA7 MET 1 HA -0.04 -0.12 0.22 -0.75 4.52 3.83 2kjrA7 MET 1 HB2 -0.02 0.00 0.13 -0.04 2.15 2.22 2kjrA7 MET 1 HB3 0.02 -0.03 0.00 -0.04 2.03 1.98 2kjrA7 MET 1 HG2 -0.05 0.01 0.05 -0.04 2.63 2.60 2kjrA7 MET 1 HG3 -0.02 0.00 0.03 -0.04 2.56 2.53 2kjrA7 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2kjrA7 GLY 2 H -0.09 0.06 0.06 -0.55 8.43 7.91 2kjrA7 GLY 2 HA2 0.03 -0.03 0.41 -0.51 4.01 3.91 2kjrA7 GLY 2 HA3 0.27 0.13 0.61 -0.51 4.01 4.50 2kjrA7 HIS 3 H 0.15 0.15 0.18 -0.55 8.41 8.35 2kjrA7 HIS 3 HA 0.04 0.27 0.78 -0.75 4.63 4.96 2kjrA7 HIS 3 HB2 0.03 -0.00 0.09 -0.04 3.26 3.33 2kjrA7 HIS 3 HB3 -0.04 0.02 0.15 -0.04 3.20 3.29 2kjrA7 HIS 3 HD2 0.05 -0.01 0.00 -0.04 6.97 6.97 2kjrA7 HIS 3 HE1 0.11 0.03 -0.04 -0.04 7.75 7.81 2kjrA7 HIS 4 H 0.21 0.09 -0.06 -0.55 8.41 8.10 2kjrA7 HIS 4 HA -0.23 0.09 0.51 -0.75 4.63 4.25 2kjrA7 HIS 4 HB2 -0.13 0.05 0.11 -0.04 3.26 3.24 2kjrA7 HIS 4 HB3 -0.04 -0.02 0.11 -0.04 3.20 3.20 2kjrA7 HIS 4 HD2 0.19 0.01 -0.16 -0.04 6.97 6.96 2kjrA7 HIS 4 HE1 0.03 0.15 0.03 -0.04 7.75 7.92 2kjrA7 HIS 5 H -0.62 0.12 -0.58 -0.55 8.41 6.79 2kjrA7 HIS 5 HA -0.19 0.08 0.33 -0.75 4.63 4.10 2kjrA7 HIS 5 HB2 -0.21 0.01 0.01 -0.04 3.26 3.04 2kjrA7 HIS 5 HB3 -0.41 0.07 0.00 -0.04 3.20 2.82 2kjrA7 HIS 5 HD2 -0.45 0.00 -0.37 -0.04 6.97 6.11 2kjrA7 HIS 5 HE1 -0.05 -0.04 0.04 -0.04 7.75 7.66 2kjrA7 HIS 6 H -0.75 0.19 -0.60 -0.55 8.41 6.71 2kjrA7 HIS 6 HA -0.21 0.05 0.30 -0.75 4.63 4.01 2kjrA7 HIS 6 HB2 -0.47 0.04 0.08 -0.04 3.26 2.87 2kjrA7 HIS 6 HB3 -0.52 -0.04 -0.10 -0.04 3.20 2.50 2kjrA7 HIS 6 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.83 2kjrA7 HIS 6 HE1 0.25 -0.02 0.03 -0.04 7.75 7.97 2kjrA7 HIS 7 H -0.48 0.12 -0.30 -0.55 8.41 7.20 2kjrA7 HIS 7 HA -0.08 -0.08 0.31 -0.75 4.63 4.02 2kjrA7 HIS 7 HB2 -0.11 0.17 -0.26 -0.04 3.26 3.02 2kjrA7 HIS 7 HB3 -0.17 -0.08 -0.06 -0.04 3.20 2.85 2kjrA7 HIS 7 HD2 -0.03 0.02 -0.04 -0.04 6.97 6.87 2kjrA7 HIS 7 HE1 0.10 -0.09 0.02 -0.04 7.75 7.73 2kjrA7 HIS 8 H -0.09 0.04 -0.01 -0.55 8.41 7.80 2kjrA7 HIS 8 HA 0.02 0.12 0.35 -0.75 4.63 4.37 2kjrA7 HIS 8 HB2 0.02 -0.06 0.11 -0.04 3.26 3.29 2kjrA7 HIS 8 HB3 0.04 -0.02 0.00 -0.04 3.20 3.18 2kjrA7 HIS 8 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 2kjrA7 HIS 8 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 2kjrA7 SER 9 H 0.08 0.14 -0.09 -0.55 8.46 8.04 2kjrA7 SER 9 HA -0.12 0.19 0.61 -0.75 4.49 4.41 2kjrA7 SER 9 HB2 0.03 -0.06 -0.06 -0.04 3.95 3.83 2kjrA7 SER 9 HB3 -0.05 -0.11 0.01 -0.04 3.93 3.74 2kjrA7 HIS 10 H -0.08 0.16 0.10 -0.55 8.41 8.06 2kjrA7 HIS 10 HA -0.01 0.12 0.45 -0.75 4.63 4.44 2kjrA7 HIS 10 HB2 -0.03 -0.03 0.11 -0.04 3.26 3.26 2kjrA7 HIS 10 HB3 -0.03 0.05 0.02 -0.04 3.20 3.20 2kjrA7 HIS 10 HD2 -0.04 -0.03 0.03 -0.04 6.97 6.89 2kjrA7 HIS 10 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.63 2kjrA7 GLY 11 H 0.06 0.04 -0.16 -0.55 8.43 7.82 2kjrA7 GLY 11 HA2 0.05 0.14 0.50 -0.51 4.01 4.18 2kjrA7 GLY 11 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 2kjrA7 LYS 12 H 0.03 0.10 -0.15 -0.55 8.42 7.85 2kjrA7 LYS 12 HA 0.06 -0.00 0.29 -0.75 4.32 3.91 2kjrA7 LYS 12 HB2 0.06 0.19 -0.30 -0.04 1.87 1.78 2kjrA7 LYS 12 HB3 0.11 -0.16 0.17 -0.04 1.79 1.87 2kjrA7 LYS 12 HG2 0.09 -0.01 0.02 -0.04 1.46 1.52 2kjrA7 LYS 12 HG3 0.06 -0.01 -0.09 -0.04 1.46 1.37 2kjrA7 LYS 12 HD2 0.05 0.02 -0.04 -0.04 1.69 1.68 2kjrA7 LYS 12 HD3 0.05 0.05 -0.08 -0.04 1.68 1.65 2kjrA7 LYS 12 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 2kjrA7 LYS 12 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 2kjrA7 SER 13 H 0.19 0.13 0.13 -0.55 8.46 8.36 2kjrA7 SER 13 HA 0.27 0.00 0.33 -0.75 4.49 4.34 2kjrA7 SER 13 HB2 0.08 -0.00 0.21 -0.04 3.95 4.20 2kjrA7 SER 13 HB3 0.08 -0.03 0.03 -0.04 3.93 3.97 2kjrA7 ASP 14 H -0.30 -0.15 -1.12 -0.55 8.40 6.28 2kjrA7 ASP 14 HA -0.18 0.19 0.48 -0.75 4.63 4.37 2kjrA7 ASP 14 HB2 -0.20 -0.02 0.01 -0.04 2.71 2.46 2kjrA7 ASP 14 HB3 -0.64 -0.03 0.08 -0.04 2.70 2.07 2kjrA7 PHE 15 H -0.01 0.57 -0.78 -0.55 8.34 7.57 2kjrA7 PHE 15 HA 0.03 0.28 0.78 -0.75 4.62 4.96 2kjrA7 PHE 15 HB2 0.02 0.01 -0.17 -0.04 3.15 2.97 2kjrA7 PHE 15 HB3 0.03 -0.07 -0.13 -0.04 3.06 2.85 2kjrA7 PHE 15 HD2 0.02 -0.02 -0.34 -0.04 7.28 6.90 2kjrA7 PHE 15 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.23 2kjrA7 PHE 15 HZ 0.02 0.03 -0.10 -0.04 7.32 7.22 2kjrA7 ILE 16 H 0.18 0.28 0.26 -0.55 8.25 8.42 2kjrA7 ILE 16 HA 0.09 0.18 0.84 -0.75 4.18 4.53 2kjrA7 ILE 16 HB 0.06 -0.01 -0.15 -0.04 1.89 1.75 2kjrA7 ILE 16 HG12 0.09 0.12 0.03 -0.04 1.49 1.69 2kjrA7 ILE 16 HG13 0.08 -0.05 -0.17 -0.04 1.21 1.03 2kjrA7 ILE 16 HG23 0.05 0.04 -0.27 -0.04 0.93 0.70 2kjrA7 ILE 16 HD13 0.06 0.04 -0.15 -0.04 0.88 0.79 2kjrA7 LYS 17 H 0.07 0.14 0.10 -0.55 8.42 8.17 2kjrA7 LYS 17 HA 0.06 0.23 0.69 -0.75 4.32 4.55 2kjrA7 LYS 17 HB2 0.06 0.02 -0.00 -0.04 1.87 1.91 2kjrA7 LYS 17 HB3 0.05 -0.07 0.19 -0.04 1.79 1.92 2kjrA7 LYS 17 HG2 0.06 -0.05 -0.14 -0.04 1.46 1.29 2kjrA7 LYS 17 HG3 0.05 0.07 -0.11 -0.04 1.46 1.43 2kjrA7 LYS 17 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 2kjrA7 LYS 17 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 2kjrA7 LYS 17 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 2kjrA7 LYS 17 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.94 2kjrA7 VAL 18 H 0.06 0.45 0.15 -0.55 8.24 8.35 2kjrA7 VAL 18 HA 0.07 0.10 0.80 -0.75 4.13 4.34 2kjrA7 VAL 18 HB 0.06 0.16 -0.06 -0.04 2.12 2.23 2kjrA7 VAL 18 HG13 0.06 -0.07 -0.25 -0.04 0.97 0.68 2kjrA7 VAL 18 HG23 0.06 0.02 -0.20 -0.04 0.95 0.78 2kjrA7 ASN 19 H 0.07 0.51 0.27 -0.55 8.53 8.83 2kjrA7 ASN 19 HA 0.03 0.05 0.89 -0.75 4.76 4.97 2kjrA7 ASN 19 HB2 0.09 0.03 0.16 -0.04 2.88 3.12 2kjrA7 ASN 19 HB3 0.06 0.10 0.06 -0.04 2.79 2.96 2kjrA7 ASN 19 HD21 0.18 0.04 0.01 -0.04 7.03 7.21 2kjrA7 ASN 19 HD22 0.19 -0.01 0.00 -0.04 7.74 7.88 2kjrA7 VAL 20 H -0.14 0.47 0.26 -0.55 8.24 8.28 2kjrA7 VAL 20 HA -0.01 0.17 1.02 -0.75 4.13 4.56 2kjrA7 VAL 20 HB -0.08 -0.06 0.13 -0.04 2.12 2.06 2kjrA7 VAL 20 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 2kjrA7 VAL 20 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.70 2kjrA7 SER 21 H -0.01 0.52 0.34 -0.55 8.46 8.78 2kjrA7 SER 21 HA -0.07 0.20 0.95 -0.75 4.49 4.81 2kjrA7 SER 21 HB2 0.12 -0.07 0.01 -0.04 3.95 3.96 2kjrA7 SER 21 HB3 0.09 0.03 0.02 -0.04 3.93 4.03 2kjrA7 ASN 22 H -0.02 0.31 0.19 -0.55 8.53 8.47 2kjrA7 ASN 22 HA -0.20 0.17 0.95 -0.75 4.76 4.93 2kjrA7 ASN 22 HB2 -0.05 0.06 0.04 -0.04 2.88 2.90 2kjrA7 ASN 22 HB3 -0.07 -0.03 -0.06 -0.04 2.79 2.58 2kjrA7 ASN 22 HD21 -0.03 -0.08 -0.02 -0.04 7.03 6.85 2kjrA7 ASN 22 HD22 -0.03 0.07 0.05 -0.04 7.74 7.79 2kjrA7 SER 23 H -0.10 0.37 0.29 -0.55 8.46 8.48 2kjrA7 SER 23 HA 0.09 0.09 0.58 -0.75 4.49 4.49 2kjrA7 SER 23 HB2 0.19 -0.05 0.16 -0.04 3.95 4.21 2kjrA7 SER 23 HB3 0.27 0.02 0.13 -0.04 3.93 4.31 2kjrA7 HIS 24 H -0.08 0.10 0.18 -0.55 8.41 8.06 2kjrA7 HIS 24 HA 0.01 -0.03 0.35 -0.75 4.63 4.21 2kjrA7 HIS 24 HB2 -0.00 0.27 -0.14 -0.04 3.26 3.35 2kjrA7 HIS 24 HB3 -0.00 -0.01 0.23 -0.04 3.20 3.37 2kjrA7 HIS 24 HD2 0.00 0.03 0.07 -0.04 6.97 7.02 2kjrA7 HIS 24 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2kjrA7 ASN 25 H 0.04 0.09 -0.78 -0.55 8.53 7.33 2kjrA7 ASN 25 HA 0.02 0.05 0.70 -0.75 4.76 4.78 2kjrA7 ASN 25 HB2 0.03 0.12 -0.27 -0.04 2.88 2.72 2kjrA7 ASN 25 HB3 0.01 0.06 -0.01 -0.04 2.79 2.80 2kjrA7 ASN 25 HD21 0.02 0.07 0.22 -0.04 7.03 7.30 2kjrA7 ASN 25 HD22 0.01 0.02 0.09 -0.04 7.74 7.81 2kjrA7 ASP 26 H 0.01 0.18 0.11 -0.55 8.40 8.15 2kjrA7 ASP 26 HA 0.01 0.13 0.56 -0.75 4.63 4.57 2kjrA7 ASP 26 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 2kjrA7 ASP 26 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 2kjrA7 ALA 27 H -0.00 0.00 -0.46 -0.55 8.40 7.40 2kjrA7 ALA 27 HA -0.01 0.05 0.57 -0.75 4.34 4.20 2kjrA7 ALA 27 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2kjrA7 VAL 28 H -0.03 0.22 0.24 -0.55 8.24 8.11 2kjrA7 VAL 28 HA -0.16 0.16 0.94 -0.75 4.13 4.31 2kjrA7 VAL 28 HB -0.06 -0.02 0.11 -0.04 2.12 2.10 2kjrA7 VAL 28 HG13 -0.69 0.04 -0.05 -0.04 0.97 0.24 2kjrA7 VAL 28 HG23 -0.03 -0.03 -0.16 -0.04 0.95 0.70 2kjrA7 ALA 29 H -0.29 0.39 0.26 -0.55 8.40 8.21 2kjrA7 ALA 29 HA -0.17 0.16 0.87 -0.75 4.34 4.45 2kjrA7 ALA 29 HB3 -0.10 -0.00 0.04 -0.04 1.41 1.31 2kjrA7 PHE 30 H 0.04 0.23 0.17 -0.55 8.34 8.23 2kjrA7 PHE 30 HA 0.02 0.08 0.94 -0.75 4.62 4.90 2kjrA7 PHE 30 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 2kjrA7 PHE 30 HB3 0.01 -0.01 0.01 -0.04 3.06 3.02 2kjrA7 PHE 30 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.20 2kjrA7 PHE 30 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 2kjrA7 PHE 30 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 2kjrA7 GLU 31 H 0.18 0.12 0.04 -0.55 8.60 8.39 2kjrA7 GLU 31 HA 0.08 -0.03 0.24 -0.75 4.29 3.83 2kjrA7 GLU 31 HB2 0.09 0.13 -0.16 -0.04 2.09 2.11 2kjrA7 GLU 31 HB3 0.05 -0.02 0.16 -0.04 1.99 2.15 2kjrA7 GLU 31 HG2 0.07 -0.00 -0.01 -0.04 2.34 2.36 2kjrA7 GLU 31 HG3 0.11 -0.06 -0.09 -0.04 2.34 2.26 2kjrA7 VAL 32 H 0.04 0.32 -0.11 -0.55 8.24 7.95 2kjrA7 VAL 32 HA 0.01 0.12 0.72 -0.75 4.13 4.23 2kjrA7 VAL 32 HB -0.01 -0.05 -0.10 -0.04 2.12 1.93 2kjrA7 VAL 32 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 2kjrA7 VAL 32 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.85 2kjrA7 LYS 33 H -0.01 0.13 0.16 -0.55 8.42 8.14 2kjrA7 LYS 33 HA 0.06 0.27 0.52 -0.75 4.32 4.41 2kjrA7 LYS 33 HB2 -0.12 -0.01 0.11 -0.04 1.87 1.81 2kjrA7 LYS 33 HB3 -0.12 -0.06 -0.08 -0.04 1.79 1.49 2kjrA7 LYS 33 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 2kjrA7 LYS 33 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.45 2kjrA7 LYS 33 HD2 -0.15 0.01 -0.01 -0.04 1.69 1.50 2kjrA7 LYS 33 HD3 -0.22 -0.05 -0.07 -0.04 1.68 1.30 2kjrA7 LYS 33 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2kjrA7 LYS 33 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 2kjrA7 LEU 34 H 0.16 0.23 0.28 -0.55 8.37 8.50 2kjrA7 LEU 34 HA 0.14 0.12 0.83 -0.75 4.35 4.68 2kjrA7 LEU 34 HB2 0.09 -0.02 0.03 -0.04 1.64 1.70 2kjrA7 LEU 34 HB3 0.09 0.02 -0.05 -0.04 1.64 1.65 2kjrA7 LEU 34 HG 0.06 0.10 -0.74 -0.04 1.64 1.01 2kjrA7 LEU 34 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.77 2kjrA7 LEU 34 HD23 0.05 0.04 -0.06 -0.04 0.89 0.88 2kjrA7 ALA 35 H 0.22 0.15 0.12 -0.55 8.40 8.34 2kjrA7 ALA 35 HA 0.00 0.33 0.65 -0.75 4.34 4.57 2kjrA7 ALA 35 HB3 0.13 -0.01 0.11 -0.04 1.41 1.60 2kjrA7 LYS 36 H -0.09 0.50 0.29 -0.55 8.42 8.58 2kjrA7 LYS 36 HA 0.04 0.10 0.45 -0.75 4.32 4.16 2kjrA7 LYS 36 HB2 -0.03 0.02 0.07 -0.04 1.87 1.90 2kjrA7 LYS 36 HB3 0.01 -0.08 0.09 -0.04 1.79 1.78 2kjrA7 LYS 36 HG2 0.02 0.08 -0.07 -0.04 1.46 1.46 2kjrA7 LYS 36 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.35 2kjrA7 LYS 36 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2kjrA7 LYS 36 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 2kjrA7 LYS 36 HE2 -0.06 -0.02 -0.20 -0.04 2.99 2.66 2kjrA7 LYS 36 HE3 -0.04 -0.07 -0.03 -0.04 2.99 2.82 2kjrA7 ASP 37 H -0.01 0.09 -0.26 -0.55 8.40 7.67 2kjrA7 ASP 37 HA 0.03 0.10 0.50 -0.75 4.63 4.51 2kjrA7 ASP 37 HB2 0.01 -0.00 0.05 -0.04 2.71 2.72 2kjrA7 ASP 37 HB3 0.02 0.06 0.13 -0.04 2.70 2.87 2kjrA7 LEU 38 H 0.04 0.21 -0.67 -0.55 8.37 7.41 2kjrA7 LEU 38 HA 0.04 0.05 0.52 -0.75 4.35 4.21 2kjrA7 LEU 38 HB2 0.06 0.17 0.11 -0.04 1.64 1.93 2kjrA7 LEU 38 HB3 0.05 0.01 -0.04 -0.04 1.64 1.62 2kjrA7 LEU 38 HG 0.07 -0.09 -0.03 -0.04 1.64 1.55 2kjrA7 LEU 38 HD13 0.08 0.02 0.05 -0.04 0.93 1.05 2kjrA7 LEU 38 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2kjrA7 THR 39 H 0.03 0.08 0.20 -0.55 8.28 8.04 2kjrA7 THR 39 HA 0.04 0.26 0.73 -0.75 4.39 4.66 2kjrA7 THR 39 HB 0.02 0.20 0.20 -0.04 4.32 4.69 2kjrA7 THR 39 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 2kjrA7 VAL 40 H 0.03 0.53 0.21 -0.55 8.24 8.46 2kjrA7 VAL 40 HA 0.04 0.06 0.38 -0.75 4.13 3.85 2kjrA7 VAL 40 HB 0.01 0.01 0.17 -0.04 2.12 2.27 2kjrA7 VAL 40 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 2kjrA7 VAL 40 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 2kjrA7 ALA 41 H 0.01 0.23 -0.00 -0.55 8.40 8.09 2kjrA7 ALA 41 HA 0.00 0.12 0.41 -0.75 4.34 4.12 2kjrA7 ALA 41 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2kjrA7 GLN 42 H 0.02 0.07 -0.34 -0.55 8.47 7.67 2kjrA7 GLN 42 HA 0.02 0.08 0.44 -0.75 4.36 4.14 2kjrA7 GLN 42 HB2 0.03 -0.09 0.15 -0.04 2.15 2.20 2kjrA7 GLN 42 HB3 0.03 0.04 -0.01 -0.04 2.02 2.03 2kjrA7 GLN 42 HG2 0.03 0.04 0.05 -0.04 2.40 2.48 2kjrA7 GLN 42 HG3 0.02 0.04 0.05 -0.04 2.39 2.46 2kjrA7 GLN 42 HE21 0.02 0.04 -0.03 -0.04 6.97 6.95 2kjrA7 GLN 42 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 2kjrA7 LEU 43 H 0.02 0.49 -0.30 -0.55 8.37 8.03 2kjrA7 LEU 43 HA 0.03 -0.00 0.37 -0.75 4.35 3.99 2kjrA7 LEU 43 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 2kjrA7 LEU 43 HB3 0.02 0.14 0.14 -0.04 1.64 1.90 2kjrA7 LEU 43 HG 0.02 -0.02 -0.24 -0.04 1.64 1.36 2kjrA7 LEU 43 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 2kjrA7 LEU 43 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 2kjrA7 LYS 44 H 0.01 0.54 -0.19 -0.55 8.42 8.22 2kjrA7 LYS 44 HA -0.00 0.02 0.35 -0.75 4.32 3.93 2kjrA7 LYS 44 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 2kjrA7 LYS 44 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 2kjrA7 LYS 44 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2kjrA7 LYS 44 HG3 0.00 0.14 0.07 -0.04 1.46 1.63 2kjrA7 LYS 44 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 2kjrA7 LYS 44 HD3 -0.01 0.12 0.06 -0.04 1.68 1.82 2kjrA7 LYS 44 HE2 -0.01 -0.08 0.07 -0.04 2.99 2.92 2kjrA7 LYS 44 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2kjrA7 THR 45 H 0.01 0.44 -0.19 -0.55 8.28 7.99 2kjrA7 THR 45 HA 0.00 0.01 0.45 -0.75 4.39 4.09 2kjrA7 THR 45 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 2kjrA7 THR 45 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 2kjrA7 LYS 46 H 0.01 0.71 -0.12 -0.55 8.42 8.47 2kjrA7 LYS 46 HA 0.01 0.01 0.42 -0.75 4.32 4.01 2kjrA7 LYS 46 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 2kjrA7 LYS 46 HB3 0.02 0.04 0.16 -0.04 1.79 1.96 2kjrA7 LYS 46 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.25 2kjrA7 LYS 46 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 2kjrA7 LYS 46 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 2kjrA7 LYS 46 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2kjrA7 LYS 46 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2kjrA7 LYS 46 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2kjrA7 LEU 47 H 0.00 0.70 -0.12 -0.55 8.37 8.41 2kjrA7 LEU 47 HA -0.01 0.01 0.40 -0.75 4.35 4.00 2kjrA7 LEU 47 HB2 -0.01 0.11 0.07 -0.04 1.64 1.77 2kjrA7 LEU 47 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 2kjrA7 LEU 47 HG 0.01 0.08 0.06 -0.04 1.64 1.74 2kjrA7 LEU 47 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2kjrA7 LEU 47 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2kjrA7 GLU 48 H -0.01 0.54 -0.32 -0.55 8.60 8.26 2kjrA7 GLU 48 HA -0.01 -0.09 0.23 -0.75 4.29 3.66 2kjrA7 GLU 48 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 2kjrA7 GLU 48 HB3 -0.00 0.15 0.15 -0.04 1.99 2.24 2kjrA7 GLU 48 HG2 -0.01 0.07 -0.21 -0.04 2.34 2.15 2kjrA7 GLU 48 HG3 -0.01 -0.02 -0.22 -0.04 2.34 2.04 2kjrA7 ILE 49 H -0.00 0.45 -0.31 -0.55 8.25 7.83 2kjrA7 ILE 49 HA -0.00 0.04 0.45 -0.75 4.18 3.91 2kjrA7 ILE 49 HB -0.00 0.11 0.13 -0.04 1.89 2.09 2kjrA7 ILE 49 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 2kjrA7 ILE 49 HG13 0.00 0.19 0.13 -0.04 1.21 1.49 2kjrA7 ILE 49 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2kjrA7 ILE 49 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 2kjrA7 LEU 50 H -0.01 0.37 -0.13 -0.55 8.37 8.05 2kjrA7 LEU 50 HA -0.01 0.00 0.40 -0.75 4.35 3.99 2kjrA7 LEU 50 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.67 2kjrA7 LEU 50 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 2kjrA7 LEU 50 HG -0.03 0.03 -0.28 -0.04 1.64 1.33 2kjrA7 LEU 50 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 2kjrA7 LEU 50 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.73 2kjrA7 THR 51 H -0.02 0.78 -0.09 -0.55 8.28 8.41 2kjrA7 THR 51 HA -0.02 0.11 0.66 -0.75 4.39 4.39 2kjrA7 THR 51 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 2kjrA7 THR 51 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 2kjrA7 GLY 52 H -0.01 0.41 -0.21 -0.55 8.43 8.07 2kjrA7 GLY 52 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.88 2kjrA7 GLY 52 HA3 -0.01 -0.00 0.46 -0.51 4.01 3.95 2kjrA7 GLY 53 H -0.01 -0.02 -0.38 -0.55 8.43 7.47 2kjrA7 GLY 53 HA2 -0.02 0.16 0.40 -0.51 4.01 4.04 2kjrA7 GLY 53 HA3 -0.02 -0.05 0.18 -0.51 4.01 3.61 2kjrA7 CYS 54 H -0.03 0.16 0.03 -0.55 8.50 8.11 2kjrA7 CYS 54 HA -0.01 0.19 0.83 -0.75 4.58 4.83 2kjrA7 CYS 54 HB2 -0.02 0.12 0.01 -0.04 2.97 3.04 2kjrA7 CYS 54 HB3 -0.03 0.02 0.12 -0.04 2.97 3.04 2kjrA7 ALA 55 H -0.01 0.30 0.09 -0.55 8.40 8.23 2kjrA7 ALA 55 HA -0.02 0.11 0.40 -0.75 4.34 4.08 2kjrA7 ALA 55 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 2kjrA7 GLY 56 H -0.01 0.05 -0.40 -0.55 8.43 7.52 2kjrA7 GLY 56 HA2 -0.01 0.09 0.38 -0.51 4.01 3.96 2kjrA7 GLY 56 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 2kjrA7 THR 57 H -0.02 0.20 -0.72 -0.55 8.28 7.20 2kjrA7 THR 57 HA -0.02 0.13 0.55 -0.75 4.39 4.29 2kjrA7 THR 57 HB -0.02 0.06 0.00 -0.04 4.32 4.32 2kjrA7 THR 57 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.01 2kjrA7 MET 58 H -0.02 0.04 0.05 -0.55 8.47 7.99 2kjrA7 MET 58 HA -0.03 0.32 0.89 -0.75 4.52 4.94 2kjrA7 MET 58 HB2 -0.03 0.05 -0.14 -0.04 2.15 1.99 2kjrA7 MET 58 HB3 -0.02 -0.06 0.05 -0.04 2.03 1.96 2kjrA7 MET 58 HG2 -0.03 -0.00 -0.27 -0.04 2.63 2.29 2kjrA7 MET 58 HG3 -0.04 0.08 -0.21 -0.04 2.56 2.35 2kjrA7 MET 58 HE3 -0.02 -0.04 -0.16 -0.04 2.10 1.84 2kjrA7 LYS 59 H -0.02 0.45 0.35 -0.55 8.42 8.64 2kjrA7 LYS 59 HA -0.01 0.17 0.87 -0.75 4.32 4.60 2kjrA7 LYS 59 HB2 -0.01 0.06 -0.06 -0.04 1.87 1.82 2kjrA7 LYS 59 HB3 0.01 -0.05 0.03 -0.04 1.79 1.73 2kjrA7 LYS 59 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.39 2kjrA7 LYS 59 HG3 -0.01 0.04 0.05 -0.04 1.46 1.49 2kjrA7 LYS 59 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2kjrA7 LYS 59 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.60 2kjrA7 LYS 59 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.91 2kjrA7 LYS 59 HE3 0.02 -0.01 -0.15 -0.04 2.99 2.81 2kjrA7 VAL 60 H -0.01 0.20 0.16 -0.55 8.24 8.04 2kjrA7 VAL 60 HA 0.00 0.23 0.92 -0.75 4.13 4.52 2kjrA7 VAL 60 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 2kjrA7 VAL 60 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.72 2kjrA7 VAL 60 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.66 2kjrA7 GLN 61 H 0.08 0.50 0.20 -0.55 8.47 8.72 2kjrA7 GLN 61 HA -0.07 0.05 0.99 -0.75 4.36 4.58 2kjrA7 GLN 61 HB2 0.30 0.05 0.08 -0.04 2.15 2.53 2kjrA7 GLN 61 HB3 -0.18 0.04 -0.03 -0.04 2.02 1.81 2kjrA7 GLN 61 HG2 -0.03 -0.00 -0.07 -0.04 2.40 2.25 2kjrA7 GLN 61 HG3 0.06 -0.06 -0.48 -0.04 2.39 1.87 2kjrA7 GLN 61 HE21 0.10 -0.01 -0.13 -0.04 6.97 6.89 2kjrA7 GLN 61 HE22 0.13 -0.00 -0.08 -0.04 7.69 7.70 2kjrA7 VAL 62 H -0.18 0.41 0.34 -0.55 8.24 8.27 2kjrA7 VAL 62 HA 0.04 0.25 0.91 -0.75 4.13 4.58 2kjrA7 VAL 62 HB -0.11 -0.00 0.22 -0.04 2.12 2.18 2kjrA7 VAL 62 HG13 0.03 0.02 -0.04 -0.04 0.97 0.95 2kjrA7 VAL 62 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.81 2kjrA7 PHE 63 H 0.17 0.54 0.35 -0.55 8.34 8.85 2kjrA7 PHE 63 HA 0.02 0.08 0.94 -0.75 4.62 4.90 2kjrA7 PHE 63 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.10 2kjrA7 PHE 63 HB3 0.02 0.06 -0.08 -0.04 3.06 3.02 2kjrA7 PHE 63 HD2 0.04 0.00 -0.21 -0.04 7.28 7.07 2kjrA7 PHE 63 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 2kjrA7 PHE 63 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.17 2kjrA7 LYS 64 H 0.17 0.43 0.06 -0.55 8.42 8.53 2kjrA7 LYS 64 HA 0.10 0.09 0.77 -0.75 4.32 4.52 2kjrA7 LYS 64 HB2 0.05 0.01 -0.13 -0.04 1.87 1.76 2kjrA7 LYS 64 HB3 0.05 0.06 0.15 -0.04 1.79 2.00 2kjrA7 LYS 64 HG2 0.05 -0.04 -0.12 -0.04 1.46 1.31 2kjrA7 LYS 64 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 2kjrA7 LYS 64 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 2kjrA7 LYS 64 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2kjrA7 LYS 64 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2kjrA7 LYS 64 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 2kjrA7 GLY 65 H 0.08 0.16 0.07 -0.55 8.43 8.20 2kjrA7 GLY 65 HA2 0.05 0.06 0.34 -0.51 4.01 3.94 2kjrA7 GLY 65 HA3 0.05 0.06 0.58 -0.51 4.01 4.19 2kjrA7 ASP 66 H 0.04 0.17 0.19 -0.55 8.40 8.26 2kjrA7 ASP 66 HA 0.05 0.15 0.65 -0.75 4.63 4.74 2kjrA7 ASP 66 HB2 0.03 0.01 0.09 -0.04 2.71 2.79 2kjrA7 ASP 66 HB3 0.03 0.01 0.16 -0.04 2.70 2.87 2kjrA7 THR 67 H 0.08 0.30 -0.35 -0.55 8.28 7.76 2kjrA7 THR 67 HA 0.06 0.14 0.85 -0.75 4.39 4.68 2kjrA7 THR 67 HB 0.03 0.05 0.06 -0.04 4.32 4.42 2kjrA7 THR 67 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2kjrA7 CYS 68 H 0.01 0.16 0.08 -0.55 8.50 8.20 2kjrA7 CYS 68 HA -0.22 0.00 0.69 -0.75 4.58 4.30 2kjrA7 CYS 68 HB2 -0.16 -0.00 0.05 -0.04 2.97 2.82 2kjrA7 CYS 68 HB3 -0.57 0.09 0.05 -0.04 2.97 2.50 2kjrA7 VAL 69 H -0.13 0.17 0.10 -0.55 8.24 7.83 2kjrA7 VAL 69 HA -0.02 0.07 0.39 -0.75 4.13 3.82 2kjrA7 VAL 69 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 2kjrA7 VAL 69 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 2kjrA7 VAL 69 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 2kjrA7 SER 70 H -0.17 0.25 0.06 -0.55 8.46 8.05 2kjrA7 SER 70 HA -0.12 0.06 0.26 -0.75 4.49 3.94 2kjrA7 SER 70 HB2 -0.05 -0.05 -0.46 -0.04 3.95 3.34 2kjrA7 SER 70 HB3 -0.20 -0.07 0.03 -0.04 3.93 3.65 2kjrA7 THR 71 H -0.17 0.20 0.16 -0.55 8.28 7.93 2kjrA7 THR 71 HA -0.17 0.09 1.00 -0.75 4.39 4.56 2kjrA7 THR 71 HB -0.10 -0.02 0.11 -0.04 4.32 4.27 2kjrA7 THR 71 HG23 -0.07 0.06 -0.12 -0.04 1.22 1.05 2kjrA7 MET 72 H -0.16 0.27 0.12 -0.55 8.47 8.15 2kjrA7 MET 72 HA -0.42 0.00 0.40 -0.75 4.52 3.75 2kjrA7 MET 72 HB2 -0.07 0.06 0.19 -0.04 2.15 2.29 2kjrA7 MET 72 HB3 -0.04 0.00 0.05 -0.04 2.03 2.01 2kjrA7 MET 72 HG2 -0.11 0.01 -0.04 -0.04 2.63 2.45 2kjrA7 MET 72 HG3 -0.13 -0.02 -0.02 -0.04 2.56 2.35 2kjrA7 MET 72 HE3 0.08 0.00 -0.09 -0.04 2.10 2.05 2kjrA7 ASP 73 H -0.18 0.35 0.42 -0.55 8.40 8.44 2kjrA7 ASP 73 HA -0.05 0.16 0.65 -0.75 4.63 4.63 2kjrA7 ASP 73 HB2 -0.06 0.03 0.04 -0.04 2.71 2.68 2kjrA7 ASP 73 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.69 2kjrA7 ASN 74 H -0.03 0.05 0.02 -0.55 8.53 8.02 2kjrA7 ASN 74 HA -0.02 0.11 0.65 -0.75 4.76 4.74 2kjrA7 ASN 74 HB2 0.03 0.01 0.16 -0.04 2.88 3.03 2kjrA7 ASN 74 HB3 -0.08 -0.05 -0.01 -0.04 2.79 2.61 2kjrA7 ASN 74 HD21 -0.11 0.01 0.01 -0.04 7.03 6.89 2kjrA7 ASN 74 HD22 0.01 0.05 0.00 -0.04 7.74 7.77 2kjrA7 ASN 75 H -0.02 0.28 0.22 -0.55 8.53 8.46 2kjrA7 ASN 75 HA -0.01 0.04 0.44 -0.75 4.76 4.48 2kjrA7 ASN 75 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.97 2kjrA7 ASN 75 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.78 2kjrA7 ASN 75 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 2kjrA7 ASN 75 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 2kjrA7 ASP 76 H -0.03 0.06 -0.12 -0.55 8.40 7.77 2kjrA7 ASP 76 HA -0.02 0.14 0.54 -0.75 4.63 4.54 2kjrA7 ASP 76 HB2 -0.03 0.05 0.14 -0.04 2.71 2.83 2kjrA7 ASP 76 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 2kjrA7 ALA 77 H -0.04 0.18 -0.85 -0.55 8.40 7.14 2kjrA7 ALA 77 HA -0.20 0.12 0.65 -0.75 4.34 4.16 2kjrA7 ALA 77 HB3 -0.21 0.06 0.05 -0.04 1.41 1.27 2kjrA7 GLN 78 H -0.01 0.09 0.14 -0.55 8.47 8.15 2kjrA7 GLN 78 HA 0.04 0.18 0.64 -0.75 4.36 4.47 2kjrA7 GLN 78 HB2 0.09 -0.07 0.06 -0.04 2.15 2.19 2kjrA7 GLN 78 HB3 0.06 0.16 0.11 -0.04 2.02 2.31 2kjrA7 GLN 78 HG2 0.03 0.08 -0.10 -0.04 2.40 2.36 2kjrA7 GLN 78 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.29 2kjrA7 GLN 78 HE21 0.04 0.06 -0.00 -0.04 6.97 7.03 2kjrA7 GLN 78 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 2kjrA7 LEU 79 H 0.07 0.72 0.22 -0.55 8.37 8.84 2kjrA7 LEU 79 HA 0.13 -0.01 0.38 -0.75 4.35 4.10 2kjrA7 LEU 79 HB2 0.07 0.05 0.04 -0.04 1.64 1.76 2kjrA7 LEU 79 HB3 0.06 -0.01 0.19 -0.04 1.64 1.84 2kjrA7 LEU 79 HG 0.08 0.03 -0.28 -0.04 1.64 1.43 2kjrA7 LEU 79 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.92 2kjrA7 LEU 79 HD23 0.07 0.02 -0.16 -0.04 0.89 0.77 2kjrA7 GLY 80 H 0.06 0.41 0.01 -0.55 8.43 8.36 2kjrA7 GLY 80 HA2 0.04 0.34 0.21 -0.51 4.01 4.09 2kjrA7 GLY 80 HA3 0.02 0.02 0.22 -0.51 4.01 3.75 2kjrA7 TYR 81 H 0.12 0.18 -1.01 -0.55 8.29 7.03 2kjrA7 TYR 81 HA -0.18 0.06 0.32 -0.75 4.56 4.01 2kjrA7 TYR 81 HB2 -0.15 -0.20 0.12 -0.04 3.06 2.78 2kjrA7 TYR 81 HB3 -0.34 0.10 0.06 -0.04 2.98 2.77 2kjrA7 TYR 81 HD2 -1.33 -0.00 -0.17 -0.04 7.15 5.61 2kjrA7 TYR 81 HE2 -0.26 0.01 -0.03 -0.04 6.85 6.53 2kjrA7 TYR 82 H 0.18 0.22 -0.19 -0.55 8.29 7.95 2kjrA7 TYR 82 HA 0.05 0.18 0.73 -0.75 4.56 4.76 2kjrA7 TYR 82 HB2 0.08 0.02 0.00 -0.04 3.06 3.13 2kjrA7 TYR 82 HB3 0.06 -0.02 -0.06 -0.04 2.98 2.91 2kjrA7 TYR 82 HD2 0.11 0.07 -0.07 -0.04 7.15 7.22 2kjrA7 TYR 82 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 2kjrA7 ALA 83 H 0.15 0.40 -0.04 -0.55 8.40 8.37 2kjrA7 ALA 83 HA 0.08 0.13 0.78 -0.75 4.34 4.57 2kjrA7 ALA 83 HB3 0.09 0.00 0.05 -0.04 1.41 1.51 2kjrA7 ASN 84 H 0.02 0.31 -0.28 -0.55 8.53 8.03 2kjrA7 ASN 84 HA 0.00 0.11 0.70 -0.75 4.76 4.82 2kjrA7 ASN 84 HB2 -0.04 -0.07 0.12 -0.04 2.88 2.85 2kjrA7 ASN 84 HB3 -0.07 0.31 -0.03 -0.04 2.79 2.97 2kjrA7 ASN 84 HD21 -0.09 -0.01 -0.02 -0.04 7.03 6.87 2kjrA7 ASN 84 HD22 -0.06 -0.03 -0.05 -0.04 7.74 7.56 2kjrA7 SER 85 H 0.03 0.10 -0.22 -0.55 8.46 7.82 2kjrA7 SER 85 HA 0.02 0.14 0.82 -0.75 4.49 4.72 2kjrA7 SER 85 HB2 0.03 -0.02 0.02 -0.04 3.95 3.93 2kjrA7 SER 85 HB3 0.02 0.05 0.06 -0.04 3.93 4.03 2kjrA7 ASP 86 H 0.03 0.12 0.15 -0.55 8.40 8.15 2kjrA7 ASP 86 HA 0.05 0.14 0.62 -0.75 4.63 4.68 2kjrA7 ASP 86 HB2 0.05 0.09 0.26 -0.04 2.71 3.06 2kjrA7 ASP 86 HB3 0.04 -0.05 0.16 -0.04 2.70 2.81 2kjrA7 GLY 87 H 0.05 0.59 0.37 -0.55 8.43 8.90 2kjrA7 GLY 87 HA2 0.05 -0.03 0.41 -0.51 4.01 3.94 2kjrA7 GLY 87 HA3 0.04 0.10 0.62 -0.51 4.01 4.26 2kjrA7 LEU 88 H 0.06 0.05 -0.40 -0.55 8.37 7.52 2kjrA7 LEU 88 HA 0.07 0.11 0.57 -0.75 4.35 4.35 2kjrA7 LEU 88 HB2 0.07 -0.03 0.03 -0.04 1.64 1.66 2kjrA7 LEU 88 HB3 0.07 0.01 0.17 -0.04 1.64 1.85 2kjrA7 LEU 88 HG 0.05 0.10 -0.22 -0.04 1.64 1.53 2kjrA7 LEU 88 HD13 0.06 -0.02 0.07 -0.04 0.93 1.00 2kjrA7 LEU 88 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2kjrA7 ARG 89 H 0.11 0.41 0.39 -0.55 8.46 8.83 2kjrA7 ARG 89 HA 0.09 0.23 0.99 -0.75 4.34 4.89 2kjrA7 ARG 89 HB2 0.17 -0.00 0.11 -0.04 1.90 2.14 2kjrA7 ARG 89 HB3 0.12 -0.04 0.01 -0.04 1.80 1.85 2kjrA7 ARG 89 HG2 0.09 -0.00 -0.01 -0.04 1.67 1.71 2kjrA7 ARG 89 HG3 0.09 0.07 -0.26 -0.04 1.67 1.53 2kjrA7 ARG 89 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.15 2kjrA7 ARG 89 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 2kjrA7 LEU 90 H 0.09 0.41 0.21 -0.55 8.37 8.54 2kjrA7 LEU 90 HA 0.14 0.25 0.98 -0.75 4.35 4.97 2kjrA7 LEU 90 HB2 0.05 0.01 0.19 -0.04 1.64 1.85 2kjrA7 LEU 90 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 2kjrA7 LEU 90 HG 0.07 -0.06 -0.62 -0.04 1.64 0.99 2kjrA7 LEU 90 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 2kjrA7 LEU 90 HD23 0.06 0.03 -0.05 -0.04 0.89 0.89 2kjrA7 HIS 91 H 0.36 0.39 0.17 -0.55 8.41 8.78 2kjrA7 HIS 91 HA 0.03 0.12 0.75 -0.75 4.63 4.79 2kjrA7 HIS 91 HB2 -0.03 -0.03 0.01 -0.04 3.26 3.17 2kjrA7 HIS 91 HB3 0.28 -0.01 0.12 -0.04 3.20 3.55 2kjrA7 HIS 91 HD2 0.12 -0.04 -0.22 -0.04 6.97 6.78 2kjrA7 HIS 91 HE1 -0.01 -0.04 -0.12 -0.04 7.75 7.54 2kjrA7 VAL 92 H -0.27 0.79 0.46 -0.55 8.24 8.66 2kjrA7 VAL 92 HA -0.11 0.18 0.87 -0.75 4.13 4.31 2kjrA7 VAL 92 HB -0.14 -0.03 0.22 -0.04 2.12 2.14 2kjrA7 VAL 92 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 2kjrA7 VAL 92 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 2kjrA7 VAL 93 H -0.08 0.70 0.33 -0.55 8.24 8.64 2kjrA7 VAL 93 HA -0.07 0.05 0.84 -0.75 4.13 4.19 2kjrA7 VAL 93 HB 0.01 -0.03 0.23 -0.04 2.12 2.29 2kjrA7 VAL 93 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 2kjrA7 VAL 93 HG23 0.16 0.01 -0.13 -0.04 0.95 0.95 2kjrA7 ASP 94 H -0.02 0.21 0.07 -0.55 8.40 8.10 2kjrA7 ASP 94 HA -0.06 0.17 0.85 -0.75 4.63 4.84 2kjrA7 ASP 94 HB2 -0.05 -0.02 -0.03 -0.04 2.71 2.57 2kjrA7 ASP 94 HB3 -0.05 -0.03 -0.17 -0.04 2.70 2.42 2kjrA7 SER 95 H -0.11 0.23 -0.03 -0.55 8.46 8.01 2kjrA7 SER 95 HA -0.35 0.05 0.13 -0.75 4.49 3.56 2kjrA7 SER 95 HB2 -0.10 -0.00 0.05 -0.04 3.95 3.85 2kjrA7 SER 95 HB3 -0.12 0.02 0.06 -0.04 3.93 3.85