============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 -10.218 -2.823 11.902 -99.200 -91.000 TYR 10 0.840 -6.797 -6.639 10.014 -99.200 -91.000 HIS 25 0.900 4.185 -8.555 6.477 -99.200 -91.000 PHE 38 1.000 -7.579 11.417 8.169 -99.200 -91.000 PHE 44 1.000 -3.690 2.954 2.491 -99.200 -91.000 TYR 47 0.840 -2.006 8.575 -1.448 -99.200 -91.000 HIS 49 0.900 -8.168 3.569 -6.621 -99.200 -91.000 TYR 61 0.840 4.895 -2.108 7.242 -99.200 -91.000 HIS 63 0.900 4.329 -8.541 10.927 -99.200 -91.000 HIS 95 0.900 -23.026 -4.091 2.120 -99.200 -91.000 HIS 96 0.900 -16.491 -9.695 -3.178 -99.200 -91.000 HIS 97 0.900 -21.891 -12.269 -6.013 -99.200 -91.000 HIS 98 0.900 -25.264 -7.035 -6.833 -99.200 -91.000 HIS 99 0.900 -26.335 -11.484 -0.446 -99.200 -91.000 HIS 100 0.900 -34.049 -9.644 -2.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjkA6 MET 1 HA -0.00 0.03 0.20 -0.75 4.52 4.00 2kjkA6 MET 1 HB2 0.07 0.04 -0.02 -0.04 2.15 2.20 2kjkA6 MET 1 HB3 0.01 0.03 0.08 -0.04 2.03 2.10 2kjkA6 MET 1 HG2 0.05 -0.05 0.07 -0.04 2.63 2.66 2kjkA6 MET 1 HG3 0.08 0.02 -0.10 -0.04 2.56 2.51 2kjkA6 MET 1 HE3 0.09 -0.01 -0.00 -0.04 2.10 2.14 2kjkA6 VAL 2 H 0.03 0.22 0.12 -0.55 8.24 8.06 2kjkA6 VAL 2 HA 0.05 0.12 0.45 -0.75 4.13 3.99 2kjkA6 VAL 2 HB 0.03 -0.01 0.12 -0.04 2.12 2.22 2kjkA6 VAL 2 HG13 0.01 0.01 -0.00 -0.04 0.97 0.95 2kjkA6 VAL 2 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 2kjkA6 LYS 3 H 0.01 0.11 -0.22 -0.55 8.42 7.76 2kjkA6 LYS 3 HA 0.01 0.03 0.35 -0.75 4.32 3.96 2kjkA6 LYS 3 HB2 -0.01 0.04 -0.05 -0.04 1.87 1.81 2kjkA6 LYS 3 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 2kjkA6 LYS 3 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 2kjkA6 LYS 3 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 2kjkA6 LYS 3 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 2kjkA6 LYS 3 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2kjkA6 LYS 3 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2kjkA6 LYS 3 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2kjkA6 VAL 4 H 0.02 0.34 -0.86 -0.55 8.24 7.19 2kjkA6 VAL 4 HA 0.01 0.04 0.72 -0.75 4.13 4.16 2kjkA6 VAL 4 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 2kjkA6 VAL 4 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 2kjkA6 VAL 4 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 2kjkA6 THR 5 H 0.03 0.04 0.08 -0.55 8.28 7.89 2kjkA6 THR 5 HA 0.08 0.13 0.54 -0.75 4.39 4.38 2kjkA6 THR 5 HB 0.05 0.01 0.08 -0.04 4.32 4.42 2kjkA6 THR 5 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 2kjkA6 TYR 6 H 0.19 0.07 0.13 -0.55 8.29 8.13 2kjkA6 TYR 6 HA 0.13 0.07 0.43 -0.75 4.56 4.44 2kjkA6 TYR 6 HB2 0.03 0.02 0.13 -0.04 3.06 3.20 2kjkA6 TYR 6 HB3 0.03 -0.03 0.17 -0.04 2.98 3.11 2kjkA6 TYR 6 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 2kjkA6 TYR 6 HE2 -0.10 -0.06 -0.00 -0.04 6.85 6.65 2kjkA6 ASP 7 H -0.36 0.18 0.03 -0.55 8.40 7.70 2kjkA6 ASP 7 HA -0.09 -0.01 0.46 -0.75 4.63 4.23 2kjkA6 ASP 7 HB2 -0.03 -0.05 0.08 -0.04 2.71 2.67 2kjkA6 ASP 7 HB3 0.01 0.12 -0.14 -0.04 2.70 2.64 2kjkA6 GLY 8 H -0.40 0.19 0.15 -0.55 8.43 7.83 2kjkA6 GLY 8 HA2 -0.13 0.22 0.36 -0.51 4.01 3.95 2kjkA6 GLY 8 HA3 -0.22 0.09 0.52 -0.51 4.01 3.89 2kjkA6 VAL 9 H -0.22 0.27 0.29 -0.55 8.24 8.02 2kjkA6 VAL 9 HA 0.04 0.12 0.93 -0.75 4.13 4.47 2kjkA6 VAL 9 HB -0.40 -0.06 0.15 -0.04 2.12 1.77 2kjkA6 VAL 9 HG13 -0.10 0.02 -0.04 -0.04 0.97 0.80 2kjkA6 VAL 9 HG23 -0.20 0.02 -0.04 -0.04 0.95 0.70 2kjkA6 TYR 10 H 0.31 0.17 0.16 -0.55 8.29 8.37 2kjkA6 TYR 10 HA -0.09 0.19 0.49 -0.75 4.56 4.40 2kjkA6 TYR 10 HB2 0.02 -0.03 0.07 -0.04 3.06 3.08 2kjkA6 TYR 10 HB3 -0.01 0.03 -0.09 -0.04 2.98 2.87 2kjkA6 TYR 10 HD2 -0.01 -0.02 -0.08 -0.04 7.15 7.01 2kjkA6 TYR 10 HE2 -0.20 -0.01 -0.09 -0.04 6.85 6.51 2kjkA6 VAL 11 H -0.07 0.16 0.17 -0.55 8.24 7.96 2kjkA6 VAL 11 HA -0.03 0.17 0.85 -0.75 4.13 4.37 2kjkA6 VAL 11 HB -0.14 -0.13 0.08 -0.04 2.12 1.89 2kjkA6 VAL 11 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.64 2kjkA6 VAL 11 HG23 -0.16 0.09 -0.13 -0.04 0.95 0.70 2kjkA6 LEU 12 H -0.01 0.61 0.33 -0.55 8.37 8.76 2kjkA6 LEU 12 HA 0.01 0.12 0.63 -0.75 4.35 4.36 2kjkA6 LEU 12 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 2kjkA6 LEU 12 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 2kjkA6 LEU 12 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 2kjkA6 LEU 12 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 2kjkA6 LEU 12 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.82 2kjkA6 SER 13 H -0.01 0.13 0.17 -0.55 8.46 8.20 2kjkA6 SER 13 HA -0.01 0.10 0.50 -0.75 4.49 4.32 2kjkA6 SER 13 HB2 -0.00 0.08 0.06 -0.04 3.95 4.05 2kjkA6 SER 13 HB3 -0.00 0.17 -0.21 -0.04 3.93 3.85 2kjkA6 VAL 14 H -0.01 0.25 0.16 -0.55 8.24 8.09 2kjkA6 VAL 14 HA -0.01 0.16 0.87 -0.75 4.13 4.40 2kjkA6 VAL 14 HB -0.01 0.05 0.02 -0.04 2.12 2.14 2kjkA6 VAL 14 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.69 2kjkA6 VAL 14 HG23 -0.04 0.01 -0.34 -0.04 0.95 0.54 2kjkA6 LYS 15 H 0.00 0.35 0.13 -0.55 8.42 8.34 2kjkA6 LYS 15 HA 0.00 0.06 0.32 -0.75 4.32 3.95 2kjkA6 LYS 15 HB2 0.01 -0.03 0.18 -0.04 1.87 1.98 2kjkA6 LYS 15 HB3 0.01 -0.02 0.14 -0.04 1.79 1.87 2kjkA6 LYS 15 HG2 0.01 0.10 0.03 -0.04 1.46 1.55 2kjkA6 LYS 15 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2kjkA6 LYS 15 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2kjkA6 LYS 15 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 2kjkA6 LYS 15 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2kjkA6 LYS 15 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2kjkA6 GLU 16 H 0.00 0.05 0.02 -0.55 8.60 8.13 2kjkA6 GLU 16 HA 0.00 0.16 0.53 -0.75 4.29 4.23 2kjkA6 GLU 16 HB2 0.00 0.19 -0.17 -0.04 2.09 2.07 2kjkA6 GLU 16 HB3 0.00 -0.15 0.07 -0.04 1.99 1.88 2kjkA6 GLU 16 HG2 0.00 0.00 -0.20 -0.04 2.34 2.11 2kjkA6 GLU 16 HG3 0.00 0.04 0.06 -0.04 2.34 2.39 2kjkA6 ASP 17 H 0.00 0.14 0.10 -0.55 8.40 8.09 2kjkA6 ASP 17 HA 0.00 0.22 0.66 -0.75 4.63 4.76 2kjkA6 ASP 17 HB2 0.00 0.05 0.20 -0.04 2.71 2.92 2kjkA6 ASP 17 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 2kjkA6 VAL 18 H 0.01 0.36 -0.47 -0.55 8.24 7.59 2kjkA6 VAL 18 HA 0.01 0.28 0.88 -0.75 4.13 4.54 2kjkA6 VAL 18 HB 0.01 0.19 0.15 -0.04 2.12 2.43 2kjkA6 VAL 18 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2kjkA6 VAL 18 HG23 0.01 -0.10 -0.02 -0.04 0.95 0.79 2kjkA6 PRO 19 HA 0.01 0.13 0.39 -0.51 4.44 4.46 2kjkA6 PRO 19 HB2 0.02 -0.06 0.08 -0.04 2.28 2.28 2kjkA6 PRO 19 HB3 0.02 0.01 0.18 -0.04 2.02 2.18 2kjkA6 PRO 19 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 2kjkA6 PRO 19 HG3 0.02 0.22 0.11 -0.04 2.03 2.34 2kjkA6 PRO 19 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2kjkA6 PRO 19 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 2kjkA6 ALA 20 H 0.01 0.03 -0.63 -0.55 8.40 7.26 2kjkA6 ALA 20 HA 0.01 0.07 0.47 -0.75 4.34 4.14 2kjkA6 ALA 20 HB3 0.00 0.04 -0.07 -0.04 1.41 1.35 2kjkA6 ALA 21 H 0.00 0.30 -0.15 -0.55 8.40 8.01 2kjkA6 ALA 21 HA -0.00 0.03 0.48 -0.75 4.34 4.09 2kjkA6 ALA 21 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 2kjkA6 GLY 22 H 0.00 0.19 0.15 -0.55 8.43 8.23 2kjkA6 GLY 22 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2kjkA6 GLY 22 HA3 0.01 0.16 0.63 -0.51 4.01 4.30 2kjkA6 ILE 23 H 0.01 0.22 -0.41 -0.55 8.25 7.52 2kjkA6 ILE 23 HA 0.05 0.15 0.79 -0.75 4.18 4.41 2kjkA6 ILE 23 HB 0.02 0.04 0.02 -0.04 1.89 1.93 2kjkA6 ILE 23 HG12 0.04 -0.01 -0.14 -0.04 1.49 1.34 2kjkA6 ILE 23 HG13 0.02 0.03 -0.38 -0.04 1.21 0.84 2kjkA6 ILE 23 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.78 2kjkA6 ILE 23 HD13 0.03 0.02 -0.01 -0.04 0.88 0.89 2kjkA6 LEU 24 H -0.02 0.54 0.21 -0.55 8.37 8.55 2kjkA6 LEU 24 HA -0.22 0.12 0.70 -0.75 4.35 4.19 2kjkA6 LEU 24 HB2 -0.08 0.06 0.02 -0.04 1.64 1.59 2kjkA6 LEU 24 HB3 -0.21 -0.03 -0.10 -0.04 1.64 1.27 2kjkA6 LEU 24 HG -0.11 -0.01 -0.25 -0.04 1.64 1.23 2kjkA6 LEU 24 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2kjkA6 LEU 24 HD23 -0.40 0.00 -0.14 -0.04 0.89 0.31 2kjkA6 HIS 25 H -0.51 0.21 0.10 -0.55 8.41 7.66 2kjkA6 HIS 25 HA -0.10 0.10 0.67 -0.75 4.63 4.54 2kjkA6 HIS 25 HB2 -0.12 0.04 0.00 -0.04 3.26 3.14 2kjkA6 HIS 25 HB3 -0.13 0.07 -0.24 -0.04 3.20 2.86 2kjkA6 HIS 25 HD2 -0.27 0.17 -0.20 -0.04 6.97 6.63 2kjkA6 HIS 25 HE1 -0.31 0.02 -0.06 -0.04 7.75 7.36 2kjkA6 ALA 26 H -0.00 0.13 0.06 -0.55 8.40 8.05 2kjkA6 ALA 26 HA -0.10 -0.03 0.26 -0.75 4.34 3.72 2kjkA6 ALA 26 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2kjkA6 GLY 27 H -0.10 0.23 0.28 -0.55 8.43 8.30 2kjkA6 GLY 27 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.81 2kjkA6 GLY 27 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 2kjkA6 ASP 28 H -0.38 0.25 -0.04 -0.55 8.40 7.69 2kjkA6 ASP 28 HA -0.25 0.07 0.53 -0.75 4.63 4.22 2kjkA6 ASP 28 HB2 -1.25 0.04 0.06 -0.04 2.71 1.52 2kjkA6 ASP 28 HB3 -0.56 -0.06 0.09 -0.04 2.70 2.13 2kjkA6 LEU 29 H -0.15 0.25 0.18 -0.55 8.37 8.10 2kjkA6 LEU 29 HA -0.34 0.33 0.73 -0.75 4.35 4.31 2kjkA6 LEU 29 HB2 -0.17 0.06 0.17 -0.04 1.64 1.65 2kjkA6 LEU 29 HB3 -0.33 -0.06 -0.09 -0.04 1.64 1.13 2kjkA6 LEU 29 HG -0.29 0.06 0.11 -0.04 1.64 1.47 2kjkA6 LEU 29 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.58 2kjkA6 LEU 29 HD23 -1.27 -0.03 -0.41 -0.04 0.89 -0.86 2kjkA6 ILE 30 H -0.25 0.31 0.30 -0.55 8.25 8.06 2kjkA6 ILE 30 HA 0.01 0.08 0.86 -0.75 4.18 4.37 2kjkA6 ILE 30 HB -0.51 -0.04 0.10 -0.04 1.89 1.40 2kjkA6 ILE 30 HG12 -0.10 -0.00 -0.17 -0.04 1.49 1.18 2kjkA6 ILE 30 HG13 -0.25 0.08 -0.13 -0.04 1.21 0.88 2kjkA6 ILE 30 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 2kjkA6 ILE 30 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.50 2kjkA6 THR 31 H 0.02 0.49 0.46 -0.55 8.28 8.70 2kjkA6 THR 31 HA -0.01 0.10 0.75 -0.75 4.39 4.47 2kjkA6 THR 31 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 2kjkA6 THR 31 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 2kjkA6 GLU 32 H 0.07 0.39 0.35 -0.55 8.60 8.86 2kjkA6 GLU 32 HA 0.12 0.42 0.68 -0.75 4.29 4.76 2kjkA6 GLU 32 HB2 0.07 0.08 -0.25 -0.04 2.09 1.95 2kjkA6 GLU 32 HB3 0.04 -0.10 -0.05 -0.04 1.99 1.83 2kjkA6 GLU 32 HG2 -0.01 -0.20 -0.08 -0.04 2.34 2.01 2kjkA6 GLU 32 HG3 0.03 0.32 -0.02 -0.04 2.34 2.62 2kjkA6 ILE 33 H -0.06 0.68 0.35 -0.55 8.25 8.67 2kjkA6 ILE 33 HA -0.03 0.17 0.95 -0.75 4.18 4.52 2kjkA6 ILE 33 HB 0.12 0.00 -0.09 -0.04 1.89 1.88 2kjkA6 ILE 33 HG12 -0.39 0.01 -0.19 -0.04 1.49 0.87 2kjkA6 ILE 33 HG13 -0.05 0.03 -0.13 -0.04 1.21 1.02 2kjkA6 ILE 33 HG23 -0.82 0.03 -0.01 -0.04 0.93 0.09 2kjkA6 ILE 33 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.66 2kjkA6 ASP 34 H -0.09 0.90 0.40 -0.55 8.40 9.07 2kjkA6 ASP 34 HA -0.05 -0.02 0.42 -0.75 4.63 4.23 2kjkA6 ASP 34 HB2 -0.12 -0.08 0.03 -0.04 2.71 2.51 2kjkA6 ASP 34 HB3 -0.46 0.15 -0.09 -0.04 2.70 2.27 2kjkA6 GLY 35 H -0.07 -0.01 -0.70 -0.55 8.43 7.11 2kjkA6 GLY 35 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.67 2kjkA6 GLY 35 HA3 -0.01 0.08 0.47 -0.51 4.01 4.03 2kjkA6 GLN 36 H -0.14 0.69 -0.02 -0.55 8.47 8.45 2kjkA6 GLN 36 HA 0.01 0.05 0.59 -0.75 4.36 4.26 2kjkA6 GLN 36 HB2 -0.11 -0.13 0.08 -0.04 2.15 1.95 2kjkA6 GLN 36 HB3 -0.03 0.09 -0.13 -0.04 2.02 1.91 2kjkA6 GLN 36 HG2 -0.22 0.07 -0.19 -0.04 2.40 2.02 2kjkA6 GLN 36 HG3 -0.43 -0.01 -0.18 -0.04 2.39 1.74 2kjkA6 GLN 36 HE21 0.18 -0.02 -0.03 -0.04 6.97 7.06 2kjkA6 GLN 36 HE22 0.06 0.10 -0.03 -0.04 7.69 7.78 2kjkA6 SER 37 H -0.34 0.06 0.06 -0.55 8.46 7.70 2kjkA6 SER 37 HA -0.52 -0.11 0.35 -0.75 4.49 3.46 2kjkA6 SER 37 HB2 -0.12 0.06 0.34 -0.04 3.95 4.20 2kjkA6 SER 37 HB3 -0.15 -0.02 -0.13 -0.04 3.93 3.59 2kjkA6 PHE 38 H -0.84 -0.03 0.03 -0.55 8.34 6.96 2kjkA6 PHE 38 HA 0.04 0.27 0.57 -0.75 4.62 4.75 2kjkA6 PHE 38 HB2 0.04 -0.10 0.14 -0.04 3.15 3.19 2kjkA6 PHE 38 HB3 0.03 0.05 0.16 -0.04 3.06 3.25 2kjkA6 PHE 38 HD2 0.02 0.05 -0.12 -0.04 7.28 7.19 2kjkA6 PHE 38 HE2 0.01 0.05 -0.01 -0.04 7.38 7.39 2kjkA6 PHE 38 HZ 0.01 0.05 0.01 -0.04 7.32 7.35 2kjkA6 LYS 39 H 0.25 0.07 0.12 -0.55 8.42 8.30 2kjkA6 LYS 39 HA 0.08 0.19 0.35 -0.75 4.32 4.19 2kjkA6 LYS 39 HB2 0.10 0.05 0.13 -0.04 1.87 2.11 2kjkA6 LYS 39 HB3 0.13 -0.13 0.12 -0.04 1.79 1.88 2kjkA6 LYS 39 HG2 0.13 -0.00 -0.18 -0.04 1.46 1.37 2kjkA6 LYS 39 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 2kjkA6 LYS 39 HD2 0.18 -0.03 -0.02 -0.04 1.69 1.78 2kjkA6 LYS 39 HD3 0.23 -0.00 -0.04 -0.04 1.68 1.84 2kjkA6 LYS 39 HE2 0.05 0.01 0.04 -0.04 2.99 3.04 2kjkA6 LYS 39 HE3 0.09 -0.04 0.04 -0.04 2.99 3.04 2kjkA6 SER 40 H 0.15 0.03 -0.04 -0.55 8.46 8.06 2kjkA6 SER 40 HA 0.10 0.02 0.35 -0.75 4.49 4.21 2kjkA6 SER 40 HB2 0.11 0.09 0.11 -0.04 3.95 4.22 2kjkA6 SER 40 HB3 0.08 -0.00 0.02 -0.04 3.93 3.99 2kjkA6 SER 41 H 0.09 0.17 0.20 -0.55 8.46 8.37 2kjkA6 SER 41 HA 0.08 0.23 0.51 -0.75 4.49 4.56 2kjkA6 SER 41 HB2 0.06 -0.00 0.02 -0.04 3.95 3.98 2kjkA6 SER 41 HB3 0.08 0.17 0.16 -0.04 3.93 4.29 2kjkA6 GLN 42 H 0.05 0.13 -0.00 -0.55 8.47 8.10 2kjkA6 GLN 42 HA 0.03 0.06 0.34 -0.75 4.36 4.03 2kjkA6 GLN 42 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 2kjkA6 GLN 42 HB3 0.03 0.02 0.03 -0.04 2.02 2.05 2kjkA6 GLN 42 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2kjkA6 GLN 42 HG3 0.01 0.04 -0.12 -0.04 2.39 2.28 2kjkA6 GLN 42 HE21 0.01 0.05 -0.00 -0.04 6.97 6.99 2kjkA6 GLN 42 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 2kjkA6 GLU 43 H 0.04 0.06 -0.61 -0.55 8.60 7.55 2kjkA6 GLU 43 HA -0.03 0.06 0.37 -0.75 4.29 3.94 2kjkA6 GLU 43 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.96 2kjkA6 GLU 43 HB3 -0.03 0.30 -0.07 -0.04 1.99 2.15 2kjkA6 GLU 43 HG2 -0.47 -0.13 0.02 -0.04 2.34 1.72 2kjkA6 GLU 43 HG3 -0.23 0.04 -0.05 -0.04 2.34 2.06 2kjkA6 PHE 44 H 0.15 0.38 -0.33 -0.55 8.34 7.99 2kjkA6 PHE 44 HA -0.04 0.07 0.48 -0.75 4.62 4.38 2kjkA6 PHE 44 HB2 -0.03 0.21 0.10 -0.04 3.15 3.39 2kjkA6 PHE 44 HB3 -0.02 -0.02 0.18 -0.04 3.06 3.16 2kjkA6 PHE 44 HD2 -0.03 0.07 -0.19 -0.04 7.28 7.09 2kjkA6 PHE 44 HE2 -0.03 -0.03 -0.19 -0.04 7.38 7.09 2kjkA6 PHE 44 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.11 2kjkA6 ILE 45 H 0.13 0.64 0.05 -0.55 8.25 8.52 2kjkA6 ILE 45 HA -0.07 0.01 0.39 -0.75 4.18 3.76 2kjkA6 ILE 45 HB -0.01 0.01 0.10 -0.04 1.89 1.95 2kjkA6 ILE 45 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.46 2kjkA6 ILE 45 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 2kjkA6 ILE 45 HG23 -0.22 0.00 -0.11 -0.04 0.93 0.55 2kjkA6 ILE 45 HD13 0.15 0.00 -0.07 -0.04 0.88 0.93 2kjkA6 ASP 46 H -0.07 0.48 -0.38 -0.55 8.40 7.89 2kjkA6 ASP 46 HA -0.12 0.01 0.36 -0.75 4.63 4.12 2kjkA6 ASP 46 HB2 -0.03 0.04 0.10 -0.04 2.71 2.78 2kjkA6 ASP 46 HB3 -0.05 0.13 0.09 -0.04 2.70 2.83 2kjkA6 TYR 47 H -0.07 0.35 -0.44 -0.55 8.29 7.58 2kjkA6 TYR 47 HA -0.14 0.05 0.44 -0.75 4.56 4.16 2kjkA6 TYR 47 HB2 -0.24 -0.00 0.07 -0.04 3.06 2.84 2kjkA6 TYR 47 HB3 -0.43 0.19 0.17 -0.04 2.98 2.86 2kjkA6 TYR 47 HD2 -0.25 -0.01 -0.16 -0.04 7.15 6.69 2kjkA6 TYR 47 HE2 -0.11 -0.01 -0.12 -0.04 6.85 6.57 2kjkA6 ILE 48 H -0.14 0.41 -0.07 -0.55 8.25 7.91 2kjkA6 ILE 48 HA -0.15 -0.01 0.29 -0.75 4.18 3.55 2kjkA6 ILE 48 HB -0.12 0.11 0.06 -0.04 1.89 1.90 2kjkA6 ILE 48 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 2kjkA6 ILE 48 HG13 -0.14 0.29 0.09 -0.04 1.21 1.41 2kjkA6 ILE 48 HG23 0.08 0.01 -0.05 -0.04 0.93 0.93 2kjkA6 ILE 48 HD13 0.18 -0.05 -0.04 -0.04 0.88 0.93 2kjkA6 HIS 49 H -0.20 0.28 -0.51 -0.55 8.41 7.43 2kjkA6 HIS 49 HA -0.08 0.12 0.57 -0.75 4.63 4.49 2kjkA6 HIS 49 HB2 -0.06 0.10 0.04 -0.04 3.26 3.30 2kjkA6 HIS 49 HB3 -0.05 -0.06 0.05 -0.04 3.20 3.10 2kjkA6 HIS 49 HD2 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2kjkA6 HIS 49 HE1 0.02 -0.09 -0.01 -0.04 7.75 7.62 2kjkA6 SER 50 H -0.17 0.22 -0.22 -0.55 8.46 7.74 2kjkA6 SER 50 HA -0.07 -0.01 0.48 -0.75 4.49 4.14 2kjkA6 SER 50 HB2 -0.11 -0.10 0.12 -0.04 3.95 3.82 2kjkA6 SER 50 HB3 -0.11 0.10 0.18 -0.04 3.93 4.06 2kjkA6 LYS 51 H -0.28 0.18 -0.53 -0.55 8.42 7.24 2kjkA6 LYS 51 HA -0.16 0.07 0.59 -0.75 4.32 4.07 2kjkA6 LYS 51 HB2 -0.22 0.12 -0.02 -0.04 1.87 1.72 2kjkA6 LYS 51 HB3 -0.14 -0.15 0.14 -0.04 1.79 1.60 2kjkA6 LYS 51 HG2 -0.94 0.13 -0.09 -0.04 1.46 0.51 2kjkA6 LYS 51 HG3 -0.63 -0.07 -0.09 -0.04 1.46 0.62 2kjkA6 LYS 51 HD2 -0.17 0.05 -0.06 -0.04 1.69 1.46 2kjkA6 LYS 51 HD3 -0.18 -0.02 -0.07 -0.04 1.68 1.36 2kjkA6 LYS 51 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 2kjkA6 LYS 51 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 2kjkA6 LYS 52 H -0.07 0.08 0.15 -0.55 8.42 8.03 2kjkA6 LYS 52 HA -0.04 0.23 0.79 -0.75 4.32 4.55 2kjkA6 LYS 52 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 2kjkA6 LYS 52 HB3 -0.03 -0.01 0.13 -0.04 1.79 1.84 2kjkA6 LYS 52 HG2 -0.04 0.11 -0.08 -0.04 1.46 1.42 2kjkA6 LYS 52 HG3 -0.05 -0.03 -0.35 -0.04 1.46 0.99 2kjkA6 LYS 52 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 2kjkA6 LYS 52 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2kjkA6 LYS 52 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2kjkA6 LYS 52 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2kjkA6 VAL 53 H -0.02 0.18 0.14 -0.55 8.24 7.99 2kjkA6 VAL 53 HA -0.01 0.01 0.38 -0.75 4.13 3.75 2kjkA6 VAL 53 HB -0.01 0.02 0.09 -0.04 2.12 2.18 2kjkA6 VAL 53 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2kjkA6 VAL 53 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.87 2kjkA6 GLY 54 H -0.00 0.35 0.13 -0.55 8.43 8.37 2kjkA6 GLY 54 HA2 0.00 0.07 0.36 -0.51 4.01 3.93 2kjkA6 GLY 54 HA3 -0.00 0.10 0.60 -0.51 4.01 4.19 2kjkA6 ASP 55 H -0.01 0.19 -0.33 -0.55 8.40 7.70 2kjkA6 ASP 55 HA 0.00 0.05 0.45 -0.75 4.63 4.38 2kjkA6 ASP 55 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 2kjkA6 ASP 55 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 2kjkA6 THR 56 H 0.02 0.14 0.21 -0.55 8.28 8.11 2kjkA6 THR 56 HA 0.03 0.16 0.83 -0.75 4.39 4.65 2kjkA6 THR 56 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 2kjkA6 THR 56 HG23 0.02 0.00 -0.11 -0.04 1.22 1.10 2kjkA6 VAL 57 H 0.04 0.40 0.25 -0.55 8.24 8.39 2kjkA6 VAL 57 HA 0.06 0.15 0.78 -0.75 4.13 4.37 2kjkA6 VAL 57 HB 0.08 -0.07 0.03 -0.04 2.12 2.11 2kjkA6 VAL 57 HG13 0.17 0.02 -0.30 -0.04 0.97 0.82 2kjkA6 VAL 57 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 2kjkA6 LYS 58 H 0.01 0.14 0.21 -0.55 8.42 8.23 2kjkA6 LYS 58 HA 0.03 0.27 1.03 -0.75 4.32 4.89 2kjkA6 LYS 58 HB2 0.00 -0.12 0.17 -0.04 1.87 1.89 2kjkA6 LYS 58 HB3 0.01 0.10 -0.00 -0.04 1.79 1.85 2kjkA6 LYS 58 HG2 0.01 0.04 -0.08 -0.04 1.46 1.39 2kjkA6 LYS 58 HG3 0.02 0.08 -0.27 -0.04 1.46 1.25 2kjkA6 LYS 58 HD2 0.02 -0.13 -0.08 -0.04 1.69 1.46 2kjkA6 LYS 58 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2kjkA6 LYS 58 HE2 0.02 0.00 -0.21 -0.04 2.99 2.77 2kjkA6 LYS 58 HE3 0.02 0.05 -0.09 -0.04 2.99 2.92 2kjkA6 ILE 59 H 0.06 0.69 0.38 -0.55 8.25 8.84 2kjkA6 ILE 59 HA 0.08 0.09 0.97 -0.75 4.18 4.56 2kjkA6 ILE 59 HB 0.11 -0.05 -0.01 -0.04 1.89 1.91 2kjkA6 ILE 59 HG12 0.22 0.02 -0.23 -0.04 1.49 1.46 2kjkA6 ILE 59 HG13 0.22 0.04 0.04 -0.04 1.21 1.46 2kjkA6 ILE 59 HG23 0.19 0.06 -0.07 -0.04 0.93 1.07 2kjkA6 ILE 59 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 2kjkA6 LYS 60 H 0.10 0.71 0.47 -0.55 8.42 9.15 2kjkA6 LYS 60 HA -0.02 0.21 1.03 -0.75 4.32 4.78 2kjkA6 LYS 60 HB2 0.01 -0.03 -0.07 -0.04 1.87 1.74 2kjkA6 LYS 60 HB3 0.03 -0.03 0.21 -0.04 1.79 1.96 2kjkA6 LYS 60 HG2 -0.01 -0.06 -0.17 -0.04 1.46 1.17 2kjkA6 LYS 60 HG3 -0.05 0.09 0.04 -0.04 1.46 1.50 2kjkA6 LYS 60 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 2kjkA6 LYS 60 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 2kjkA6 LYS 60 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2kjkA6 LYS 60 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2kjkA6 TYR 61 H -0.24 0.53 0.33 -0.55 8.29 8.37 2kjkA6 TYR 61 HA -0.05 0.01 0.90 -0.75 4.56 4.67 2kjkA6 TYR 61 HB2 -0.09 0.17 -0.14 -0.04 3.06 2.96 2kjkA6 TYR 61 HB3 -0.05 -0.06 -0.30 -0.04 2.98 2.53 2kjkA6 TYR 61 HD2 0.00 -0.03 -0.37 -0.04 7.15 6.71 2kjkA6 TYR 61 HE2 0.08 -0.00 -0.16 -0.04 6.85 6.72 2kjkA6 LYS 62 H 0.12 0.55 0.26 -0.55 8.42 8.79 2kjkA6 LYS 62 HA -0.04 0.09 0.90 -0.75 4.32 4.52 2kjkA6 LYS 62 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 2kjkA6 LYS 62 HB3 -0.02 0.05 -0.18 -0.04 1.79 1.60 2kjkA6 LYS 62 HG2 -0.07 0.04 -0.24 -0.04 1.46 1.15 2kjkA6 LYS 62 HG3 -0.03 -0.06 -0.21 -0.04 1.46 1.12 2kjkA6 LYS 62 HD2 -0.03 0.00 -0.13 -0.04 1.69 1.49 2kjkA6 LYS 62 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 2kjkA6 LYS 62 HE2 -0.03 0.05 -0.08 -0.04 2.99 2.90 2kjkA6 LYS 62 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2kjkA6 HIS 63 H 0.18 0.39 0.12 -0.55 8.41 8.56 2kjkA6 HIS 63 HA 0.09 0.11 0.88 -0.75 4.63 4.96 2kjkA6 HIS 63 HB2 0.37 -0.03 -0.01 -0.04 3.26 3.55 2kjkA6 HIS 63 HB3 0.23 0.05 0.17 -0.04 3.20 3.61 2kjkA6 HIS 63 HD2 0.05 0.00 -0.04 -0.04 6.97 6.93 2kjkA6 HIS 63 HE1 0.10 0.02 -0.06 -0.04 7.75 7.77 2kjkA6 GLY 64 H -0.10 0.23 0.12 -0.55 8.43 8.13 2kjkA6 GLY 64 HA2 -0.15 0.10 0.34 -0.51 4.01 3.79 2kjkA6 GLY 64 HA3 -0.27 0.01 0.53 -0.51 4.01 3.77 2kjkA6 ASN 65 H -0.09 0.16 0.20 -0.55 8.53 8.26 2kjkA6 ASN 65 HA -0.04 0.19 0.70 -0.75 4.76 4.86 2kjkA6 ASN 65 HB2 -0.04 -0.00 0.06 -0.04 2.88 2.86 2kjkA6 ASN 65 HB3 -0.03 0.01 0.16 -0.04 2.79 2.89 2kjkA6 ASN 65 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.93 2kjkA6 ASN 65 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 2kjkA6 LYS 66 H -0.04 0.35 -0.13 -0.55 8.42 8.05 2kjkA6 LYS 66 HA -0.03 0.12 0.87 -0.75 4.32 4.53 2kjkA6 LYS 66 HB2 -0.02 -0.03 -0.05 -0.04 1.87 1.73 2kjkA6 LYS 66 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 2kjkA6 LYS 66 HG2 -0.02 0.07 -0.29 -0.04 1.46 1.19 2kjkA6 LYS 66 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 2kjkA6 LYS 66 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2kjkA6 LYS 66 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2kjkA6 LYS 66 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2kjkA6 LYS 66 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 2kjkA6 ASN 67 H -0.04 0.16 0.10 -0.55 8.53 8.20 2kjkA6 ASN 67 HA -0.12 0.07 0.76 -0.75 4.76 4.71 2kjkA6 ASN 67 HB2 -0.06 -0.01 0.03 -0.04 2.88 2.80 2kjkA6 ASN 67 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.77 2kjkA6 ASN 67 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 2kjkA6 ASN 67 HD22 -0.07 -0.03 -0.07 -0.04 7.74 7.53 2kjkA6 GLU 68 H -0.40 0.41 0.40 -0.55 8.60 8.47 2kjkA6 GLU 68 HA -0.14 0.13 0.83 -0.75 4.29 4.36 2kjkA6 GLU 68 HB2 -0.56 -0.01 0.03 -0.04 2.09 1.51 2kjkA6 GLU 68 HB3 -0.10 0.01 0.06 -0.04 1.99 1.92 2kjkA6 GLU 68 HG2 -0.06 -0.00 -0.52 -0.04 2.34 1.71 2kjkA6 GLU 68 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 2kjkA6 GLU 69 H -0.09 0.23 0.21 -0.55 8.60 8.40 2kjkA6 GLU 69 HA -0.08 0.22 0.91 -0.75 4.29 4.59 2kjkA6 GLU 69 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 2kjkA6 GLU 69 HB3 -0.07 0.02 -0.08 -0.04 1.99 1.82 2kjkA6 GLU 69 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 2kjkA6 GLU 69 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.29 2kjkA6 ALA 70 H 0.07 0.47 0.32 -0.55 8.40 8.70 2kjkA6 ALA 70 HA 0.05 0.13 0.70 -0.75 4.34 4.47 2kjkA6 ALA 70 HB3 0.12 0.03 -0.06 -0.04 1.41 1.45 2kjkA6 SER 71 H 0.04 0.25 0.22 -0.55 8.46 8.43 2kjkA6 SER 71 HA 0.05 0.15 1.08 -0.75 4.49 5.02 2kjkA6 SER 71 HB2 0.03 0.10 0.10 -0.04 3.95 4.14 2kjkA6 SER 71 HB3 0.03 -0.06 -0.01 -0.04 3.93 3.85 2kjkA6 ILE 72 H 0.05 0.33 0.24 -0.55 8.25 8.32 2kjkA6 ILE 72 HA 0.03 0.15 0.80 -0.75 4.18 4.41 2kjkA6 ILE 72 HB 0.03 0.06 -0.14 -0.04 1.89 1.80 2kjkA6 ILE 72 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 2kjkA6 ILE 72 HG13 0.05 -0.02 -0.18 -0.04 1.21 1.03 2kjkA6 ILE 72 HG23 0.03 0.02 -0.23 -0.04 0.93 0.72 2kjkA6 ILE 72 HD13 0.07 0.00 -0.26 -0.04 0.88 0.65 2kjkA6 LYS 73 H 0.02 0.15 0.15 -0.55 8.42 8.19 2kjkA6 LYS 73 HA 0.02 0.20 0.73 -0.75 4.32 4.52 2kjkA6 LYS 73 HB2 0.02 -0.03 0.06 -0.04 1.87 1.87 2kjkA6 LYS 73 HB3 0.02 -0.04 0.11 -0.04 1.79 1.83 2kjkA6 LYS 73 HG2 0.01 0.18 -0.15 -0.04 1.46 1.46 2kjkA6 LYS 73 HG3 0.01 0.13 -0.20 -0.04 1.46 1.36 2kjkA6 LYS 73 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 2kjkA6 LYS 73 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2kjkA6 LYS 73 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2kjkA6 LYS 73 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 2kjkA6 LEU 74 H 0.02 0.78 0.26 -0.55 8.37 8.88 2kjkA6 LEU 74 HA 0.02 0.02 0.38 -0.75 4.35 4.01 2kjkA6 LEU 74 HB2 0.00 0.05 0.23 -0.04 1.64 1.89 2kjkA6 LEU 74 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 2kjkA6 LEU 74 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 2kjkA6 LEU 74 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2kjkA6 LEU 74 HD23 0.05 0.03 -0.16 -0.04 0.89 0.77 2kjkA6 THR 75 H 0.02 0.21 0.15 -0.55 8.28 8.10 2kjkA6 THR 75 HA 0.00 0.09 0.74 -0.75 4.39 4.47 2kjkA6 THR 75 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2kjkA6 THR 75 HG23 0.01 0.07 -0.21 -0.04 1.22 1.05 2kjkA6 ALA 76 H 0.00 0.13 0.13 -0.55 8.40 8.12 2kjkA6 ALA 76 HA -0.01 0.11 0.35 -0.75 4.34 4.04 2kjkA6 ALA 76 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2kjkA6 ILE 77 H -0.01 0.08 0.14 -0.55 8.25 7.91 2kjkA6 ILE 77 HA 0.01 0.18 0.81 -0.75 4.18 4.42 2kjkA6 ILE 77 HB 0.01 -0.04 -0.04 -0.04 1.89 1.78 2kjkA6 ILE 77 HG12 0.01 0.18 0.01 -0.04 1.49 1.65 2kjkA6 ILE 77 HG13 -0.01 -0.31 0.22 -0.04 1.21 1.07 2kjkA6 ILE 77 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 2kjkA6 ILE 77 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.80 2kjkA6 ASP 78 H -0.02 0.08 0.22 -0.55 8.40 8.13 2kjkA6 ASP 78 HA -0.00 0.24 0.76 -0.75 4.63 4.87 2kjkA6 ASP 78 HB2 -0.03 -0.06 0.13 -0.04 2.71 2.71 2kjkA6 ASP 78 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.80 2kjkA6 LYS 79 H -0.01 0.20 0.17 -0.55 8.42 8.23 2kjkA6 LYS 79 HA -0.01 0.14 0.35 -0.75 4.32 4.05 2kjkA6 LYS 79 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 2kjkA6 LYS 79 HB3 -0.00 0.03 0.14 -0.04 1.79 1.91 2kjkA6 LYS 79 HG2 -0.01 -0.12 0.12 -0.04 1.46 1.41 2kjkA6 LYS 79 HG3 -0.01 0.06 -0.17 -0.04 1.46 1.30 2kjkA6 LYS 79 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 2kjkA6 LYS 79 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2kjkA6 LYS 79 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2kjkA6 LYS 79 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2kjkA6 LYS 80 H -0.02 -0.08 -0.55 -0.55 8.42 7.21 2kjkA6 LYS 80 HA -0.02 0.18 0.52 -0.75 4.32 4.24 2kjkA6 LYS 80 HB2 -0.04 -0.09 0.00 -0.04 1.87 1.69 2kjkA6 LYS 80 HB3 -0.04 0.09 0.05 -0.04 1.79 1.85 2kjkA6 LYS 80 HG2 -0.02 0.08 -0.03 -0.04 1.46 1.45 2kjkA6 LYS 80 HG3 -0.02 -0.12 -0.03 -0.04 1.46 1.25 2kjkA6 LYS 80 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2kjkA6 LYS 80 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.66 2kjkA6 LYS 80 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2kjkA6 LYS 80 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2kjkA6 GLY 81 H -0.02 0.43 -0.25 -0.55 8.43 8.04 2kjkA6 GLY 81 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 2kjkA6 GLY 81 HA3 -0.02 0.14 0.48 -0.51 4.01 4.09 2kjkA6 THR 82 H -0.05 -0.13 -0.07 -0.55 8.28 7.48 2kjkA6 THR 82 HA -0.07 0.25 0.49 -0.75 4.39 4.31 2kjkA6 THR 82 HB -0.13 -0.17 0.08 -0.04 4.32 4.06 2kjkA6 THR 82 HG23 -0.32 0.08 -0.08 -0.04 1.22 0.85 2kjkA6 PRO 83 HA -0.00 0.07 0.20 -0.51 4.44 4.20 2kjkA6 PRO 83 HB2 -0.01 0.30 -0.01 -0.04 2.28 2.52 2kjkA6 PRO 83 HB3 -0.02 -0.06 -0.21 -0.04 2.02 1.69 2kjkA6 PRO 83 HG2 -0.04 0.36 -0.27 -0.04 2.03 2.03 2kjkA6 PRO 83 HG3 -0.03 -0.16 -0.24 -0.04 2.03 1.56 2kjkA6 PRO 83 HD2 -0.05 0.15 0.21 -0.04 3.68 3.96 2kjkA6 PRO 83 HD3 -0.04 0.25 0.29 -0.04 3.65 4.11 2kjkA6 GLY 84 H 0.02 0.78 0.32 -0.55 8.43 9.00 2kjkA6 GLY 84 HA2 0.08 0.07 0.67 -0.51 4.01 4.32 2kjkA6 GLY 84 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 2kjkA6 ILE 85 H 0.07 0.19 0.08 -0.55 8.25 8.05 2kjkA6 ILE 85 HA 0.04 0.12 0.33 -0.75 4.18 3.93 2kjkA6 ILE 85 HB 0.08 -0.06 -0.02 -0.04 1.89 1.85 2kjkA6 ILE 85 HG12 0.07 0.06 -0.11 -0.04 1.49 1.48 2kjkA6 ILE 85 HG13 0.08 -0.02 -0.02 -0.04 1.21 1.22 2kjkA6 ILE 85 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 2kjkA6 ILE 85 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 2kjkA6 GLY 86 H 0.05 -0.04 -0.37 -0.55 8.43 7.53 2kjkA6 GLY 86 HA2 0.03 0.05 0.19 -0.51 4.01 3.77 2kjkA6 GLY 86 HA3 0.02 0.13 0.70 -0.51 4.01 4.35 2kjkA6 ILE 87 H 0.04 0.10 0.11 -0.55 8.25 7.95 2kjkA6 ILE 87 HA 0.01 0.25 0.67 -0.75 4.18 4.35 2kjkA6 ILE 87 HB -0.01 -0.01 -0.09 -0.04 1.89 1.74 2kjkA6 ILE 87 HG12 0.02 0.08 -0.22 -0.04 1.49 1.34 2kjkA6 ILE 87 HG13 0.03 -0.11 -0.48 -0.04 1.21 0.62 2kjkA6 ILE 87 HG23 -0.02 0.09 -0.17 -0.04 0.93 0.79 2kjkA6 ILE 87 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 2kjkA6 THR 88 H 0.00 0.28 0.18 -0.55 8.28 8.20 2kjkA6 THR 88 HA 0.03 0.14 0.86 -0.75 4.39 4.67 2kjkA6 THR 88 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 2kjkA6 THR 88 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 2kjkA6 LEU 89 H 0.03 0.17 0.14 -0.55 8.37 8.16 2kjkA6 LEU 89 HA 0.01 0.25 0.90 -0.75 4.35 4.76 2kjkA6 LEU 89 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 2kjkA6 LEU 89 HB3 0.00 0.13 0.07 -0.04 1.64 1.80 2kjkA6 LEU 89 HG -0.02 0.03 -0.08 -0.04 1.64 1.53 2kjkA6 LEU 89 HD13 -0.05 0.03 -0.34 -0.04 0.93 0.53 2kjkA6 LEU 89 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.76 2kjkA6 VAL 90 H 0.04 0.31 0.19 -0.55 8.24 8.22 2kjkA6 VAL 90 HA -0.01 0.13 0.75 -0.75 4.13 4.25 2kjkA6 VAL 90 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 2kjkA6 VAL 90 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 2kjkA6 VAL 90 HG23 0.02 0.02 -0.10 -0.04 0.95 0.86 2kjkA6 ASP 91 H -0.02 0.16 0.14 -0.55 8.40 8.14 2kjkA6 ASP 91 HA -0.02 0.10 0.35 -0.75 4.63 4.30 2kjkA6 ASP 91 HB2 0.04 0.16 0.17 -0.04 2.71 3.04 2kjkA6 ASP 91 HB3 -0.06 0.01 0.21 -0.04 2.70 2.82 2kjkA6 ASP 92 H 0.01 0.03 -0.09 -0.55 8.40 7.80 2kjkA6 ASP 92 HA 0.02 0.07 0.62 -0.75 4.63 4.58 2kjkA6 ASP 92 HB2 0.02 -0.18 0.12 -0.04 2.71 2.62 2kjkA6 ASP 92 HB3 0.03 0.10 -0.08 -0.04 2.70 2.71 2kjkA6 LEU 93 H -0.01 0.03 0.15 -0.55 8.37 7.99 2kjkA6 LEU 93 HA -0.07 0.14 0.42 -0.75 4.35 4.09 2kjkA6 LEU 93 HB2 -0.03 -0.05 0.10 -0.04 1.64 1.62 2kjkA6 LEU 93 HB3 -0.05 0.06 0.05 -0.04 1.64 1.66 2kjkA6 LEU 93 HG 0.00 -0.13 0.15 -0.04 1.64 1.62 2kjkA6 LEU 93 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2kjkA6 LEU 93 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 2kjkA6 GLU 94 H -0.04 -0.07 -0.12 -0.55 8.60 7.82 2kjkA6 GLU 94 HA -0.17 0.07 0.41 -0.75 4.29 3.84 2kjkA6 GLU 94 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 2kjkA6 GLU 94 HB3 0.04 -0.10 0.06 -0.04 1.99 1.95 2kjkA6 GLU 94 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2kjkA6 GLU 94 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.27 2kjkA6 HIS 95 H -0.06 0.08 0.12 -0.55 8.41 8.01 2kjkA6 HIS 95 HA 0.08 0.20 0.57 -0.75 4.63 4.73 2kjkA6 HIS 95 HB2 0.06 -0.09 -0.06 -0.04 3.26 3.14 2kjkA6 HIS 95 HB3 0.09 0.08 0.07 -0.04 3.20 3.39 2kjkA6 HIS 95 HD2 0.01 -0.06 0.02 -0.04 6.97 6.90 2kjkA6 HIS 95 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2kjkA6 HIS 96 H 0.16 -0.13 -0.31 -0.55 8.41 7.58 2kjkA6 HIS 96 HA 0.10 -0.12 0.30 -0.75 4.63 4.17 2kjkA6 HIS 96 HB2 0.07 -0.05 -0.18 -0.04 3.26 3.05 2kjkA6 HIS 96 HB3 0.10 0.25 -0.02 -0.04 3.20 3.49 2kjkA6 HIS 96 HD2 0.06 -0.05 -0.01 -0.04 6.97 6.92 2kjkA6 HIS 96 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 2kjkA6 HIS 97 H -0.14 0.01 0.05 -0.55 8.41 7.78 2kjkA6 HIS 97 HA -0.22 -0.05 0.38 -0.75 4.63 3.99 2kjkA6 HIS 97 HB2 -0.43 -0.08 -0.04 -0.04 3.26 2.67 2kjkA6 HIS 97 HB3 -0.12 0.22 0.02 -0.04 3.20 3.27 2kjkA6 HIS 97 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.88 2kjkA6 HIS 97 HE1 -0.11 -0.04 -0.00 -0.04 7.75 7.56 2kjkA6 HIS 98 H -0.21 -0.04 0.02 -0.55 8.41 7.64 2kjkA6 HIS 98 HA -0.07 0.14 0.35 -0.75 4.63 4.30 2kjkA6 HIS 98 HB2 -0.13 0.05 0.06 -0.04 3.26 3.20 2kjkA6 HIS 98 HB3 -0.05 -0.06 0.04 -0.04 3.20 3.09 2kjkA6 HIS 98 HD2 -0.08 0.03 -0.28 -0.04 6.97 6.59 2kjkA6 HIS 98 HE1 -0.04 0.00 -0.00 -0.04 7.75 7.67 2kjkA6 HIS 99 H -0.30 0.22 0.19 -0.55 8.41 7.97 2kjkA6 HIS 99 HA -0.07 0.09 0.55 -0.75 4.63 4.44 2kjkA6 HIS 99 HB2 -0.02 -0.08 0.05 -0.04 3.26 3.17 2kjkA6 HIS 99 HB3 -0.11 0.18 -0.17 -0.04 3.20 3.06 2kjkA6 HIS 99 HD2 0.00 -0.05 -0.22 -0.04 6.97 6.66 2kjkA6 HIS 99 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 2kjkA6 HIS 100 H 0.15 0.17 0.05 -0.55 8.41 8.23 2kjkA6 HIS 100 HA 0.04 0.13 0.26 -0.75 4.63 4.31 2kjkA6 HIS 100 HB2 -0.04 0.17 -0.09 -0.04 3.26 3.27 2kjkA6 HIS 100 HB3 0.01 -0.02 -0.09 -0.04 3.20 3.05 2kjkA6 HIS 100 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 2kjkA6 HIS 100 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72