============================================================================= 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 -4.518 -1.711 18.193 -99.200 -91.000 TYR 10 0.840 -8.212 -5.719 10.372 -99.200 -91.000 HIS 25 0.900 3.582 -12.285 4.547 -99.200 -91.000 PHE 38 1.000 -8.676 12.372 1.323 -99.200 -91.000 PHE 44 1.000 -3.347 2.670 0.357 -99.200 -91.000 TYR 47 0.840 -1.409 8.941 -1.760 -99.200 -91.000 HIS 49 0.900 -9.176 6.509 -8.931 -99.200 -91.000 TYR 61 0.840 4.971 -1.587 6.306 -99.200 -91.000 HIS 63 0.900 5.368 -8.423 9.562 -99.200 -91.000 HIS 95 0.900 -25.198 -10.151 0.332 -99.200 -91.000 HIS 96 0.900 -18.202 -3.071 -1.814 -99.200 -91.000 HIS 97 0.900 -24.852 -4.074 -6.451 -99.200 -91.000 HIS 98 0.900 -23.239 1.015 -0.579 -99.200 -91.000 HIS 99 0.900 -28.960 1.055 -8.380 -99.200 -91.000 HIS 100 0.900 -21.241 0.843 -11.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjkA1 MET 1 HA 0.00 -0.01 0.10 -0.75 4.52 3.86 2kjkA1 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 2kjkA1 MET 1 HB3 -0.00 0.00 0.04 -0.04 2.03 2.03 2kjkA1 MET 1 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.57 2kjkA1 MET 1 HG3 -0.00 -0.01 -0.21 -0.04 2.56 2.30 2kjkA1 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2kjkA1 VAL 2 H -0.00 0.28 0.04 -0.55 8.24 8.02 2kjkA1 VAL 2 HA -0.00 0.04 0.49 -0.75 4.13 3.90 2kjkA1 VAL 2 HB -0.00 0.01 0.22 -0.04 2.12 2.30 2kjkA1 VAL 2 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 2kjkA1 VAL 2 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 2kjkA1 LYS 3 H 0.00 0.29 0.19 -0.55 8.42 8.35 2kjkA1 LYS 3 HA 0.01 0.13 0.53 -0.75 4.32 4.23 2kjkA1 LYS 3 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 2kjkA1 LYS 3 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2kjkA1 LYS 3 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 2kjkA1 LYS 3 HG3 0.00 0.23 -0.06 -0.04 1.46 1.59 2kjkA1 LYS 3 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2kjkA1 LYS 3 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2kjkA1 LYS 3 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2kjkA1 LYS 3 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2kjkA1 VAL 4 H 0.01 0.41 -0.28 -0.55 8.24 7.83 2kjkA1 VAL 4 HA 0.02 -0.01 0.42 -0.75 4.13 3.80 2kjkA1 VAL 4 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 2kjkA1 VAL 4 HG13 0.01 0.02 -0.00 -0.04 0.97 0.95 2kjkA1 VAL 4 HG23 0.02 0.03 -0.04 -0.04 0.95 0.92 2kjkA1 THR 5 H 0.04 0.08 0.19 -0.55 8.28 8.04 2kjkA1 THR 5 HA 0.06 0.15 0.69 -0.75 4.39 4.54 2kjkA1 THR 5 HB 0.02 -0.07 0.08 -0.04 4.32 4.31 2kjkA1 THR 5 HG23 0.01 0.04 -0.00 -0.04 1.22 1.23 2kjkA1 TYR 6 H 0.09 0.15 0.04 -0.55 8.29 8.01 2kjkA1 TYR 6 HA 0.02 0.07 0.40 -0.75 4.56 4.29 2kjkA1 TYR 6 HB2 0.01 0.18 -0.18 -0.04 3.06 3.03 2kjkA1 TYR 6 HB3 0.02 0.00 -0.00 -0.04 2.98 2.95 2kjkA1 TYR 6 HD2 0.02 0.03 0.08 -0.04 7.15 7.24 2kjkA1 TYR 6 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 2kjkA1 ASP 7 H -0.05 0.16 -0.03 -0.55 8.40 7.93 2kjkA1 ASP 7 HA -0.13 0.12 0.67 -0.75 4.63 4.54 2kjkA1 ASP 7 HB2 0.01 0.06 -0.11 -0.04 2.71 2.63 2kjkA1 ASP 7 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.80 2kjkA1 GLY 8 H -0.15 0.09 -0.04 -0.55 8.43 7.79 2kjkA1 GLY 8 HA2 -0.09 0.19 0.59 -0.51 4.01 4.20 2kjkA1 GLY 8 HA3 -0.08 0.02 0.33 -0.51 4.01 3.76 2kjkA1 VAL 9 H -0.10 0.25 0.25 -0.55 8.24 8.09 2kjkA1 VAL 9 HA -0.46 0.14 0.90 -0.75 4.13 3.96 2kjkA1 VAL 9 HB -0.10 -0.01 0.01 -0.04 2.12 1.98 2kjkA1 VAL 9 HG13 -0.05 0.02 0.08 -0.04 0.97 0.98 2kjkA1 VAL 9 HG23 -0.07 0.05 0.06 -0.04 0.95 0.95 2kjkA1 TYR 10 H -0.63 0.15 0.19 -0.55 8.29 7.45 2kjkA1 TYR 10 HA -0.02 0.28 0.69 -0.75 4.56 4.76 2kjkA1 TYR 10 HB2 -0.02 -0.06 -0.02 -0.04 3.06 2.92 2kjkA1 TYR 10 HB3 -0.02 0.08 0.05 -0.04 2.98 3.04 2kjkA1 TYR 10 HD2 -0.03 0.01 -0.15 -0.04 7.15 6.93 2kjkA1 TYR 10 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.66 2kjkA1 VAL 11 H 0.09 0.23 0.19 -0.55 8.24 8.20 2kjkA1 VAL 11 HA 0.03 0.12 0.83 -0.75 4.13 4.35 2kjkA1 VAL 11 HB -0.02 -0.24 0.16 -0.04 2.12 1.99 2kjkA1 VAL 11 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 2kjkA1 VAL 11 HG23 -0.00 0.08 -0.09 -0.04 0.95 0.91 2kjkA1 LEU 12 H 0.01 0.71 0.38 -0.55 8.37 8.93 2kjkA1 LEU 12 HA 0.01 0.06 0.48 -0.75 4.35 4.14 2kjkA1 LEU 12 HB2 0.01 -0.02 -0.19 -0.04 1.64 1.40 2kjkA1 LEU 12 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 2kjkA1 LEU 12 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 2kjkA1 LEU 12 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2kjkA1 LEU 12 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 2kjkA1 SER 13 H -0.02 0.25 0.13 -0.55 8.46 8.29 2kjkA1 SER 13 HA -0.05 0.09 0.44 -0.75 4.49 4.22 2kjkA1 SER 13 HB2 -0.02 0.21 -0.15 -0.04 3.95 3.95 2kjkA1 SER 13 HB3 -0.01 -0.05 -0.15 -0.04 3.93 3.68 2kjkA1 VAL 14 H -0.04 0.25 0.07 -0.55 8.24 7.97 2kjkA1 VAL 14 HA -0.01 0.15 0.79 -0.75 4.13 4.30 2kjkA1 VAL 14 HB -0.03 -0.02 0.06 -0.04 2.12 2.08 2kjkA1 VAL 14 HG13 0.00 0.06 -0.28 -0.04 0.97 0.71 2kjkA1 VAL 14 HG23 -0.07 -0.02 -0.45 -0.04 0.95 0.36 2kjkA1 LYS 15 H -0.00 0.35 0.10 -0.55 8.42 8.31 2kjkA1 LYS 15 HA 0.00 0.06 0.50 -0.75 4.32 4.14 2kjkA1 LYS 15 HB2 0.00 0.01 0.17 -0.04 1.87 2.02 2kjkA1 LYS 15 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2kjkA1 LYS 15 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 2kjkA1 LYS 15 HG3 0.00 0.04 -0.03 -0.04 1.46 1.42 2kjkA1 LYS 15 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2kjkA1 LYS 15 HD3 -0.00 -0.06 -0.18 -0.04 1.68 1.39 2kjkA1 LYS 15 HE2 -0.00 -0.05 -0.16 -0.04 2.99 2.74 2kjkA1 LYS 15 HE3 -0.00 0.04 -0.10 -0.04 2.99 2.89 2kjkA1 GLU 16 H 0.01 0.23 0.21 -0.55 8.60 8.51 2kjkA1 GLU 16 HA 0.02 -0.00 0.37 -0.75 4.29 3.92 2kjkA1 GLU 16 HB2 0.02 0.01 0.23 -0.04 2.09 2.31 2kjkA1 GLU 16 HB3 0.02 0.02 0.18 -0.04 1.99 2.17 2kjkA1 GLU 16 HG2 0.05 -0.03 0.06 -0.04 2.34 2.37 2kjkA1 GLU 16 HG3 0.03 0.11 0.18 -0.04 2.34 2.62 2kjkA1 ASP 17 H 0.01 0.70 0.33 -0.55 8.40 8.89 2kjkA1 ASP 17 HA 0.01 0.07 0.38 -0.75 4.63 4.33 2kjkA1 ASP 17 HB2 0.01 0.17 -0.10 -0.04 2.71 2.74 2kjkA1 ASP 17 HB3 0.01 -0.05 -0.10 -0.04 2.70 2.51 2kjkA1 VAL 18 H 0.01 0.16 0.26 -0.55 8.24 8.13 2kjkA1 VAL 18 HA 0.01 0.25 0.70 -0.75 4.13 4.33 2kjkA1 VAL 18 HB 0.01 -0.07 0.18 -0.04 2.12 2.20 2kjkA1 VAL 18 HG13 0.01 0.06 -0.09 -0.04 0.97 0.91 2kjkA1 VAL 18 HG23 0.01 -0.04 0.01 -0.04 0.95 0.89 2kjkA1 PRO 19 HA 0.01 0.14 0.36 -0.51 4.44 4.44 2kjkA1 PRO 19 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.21 2kjkA1 PRO 19 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2kjkA1 PRO 19 HG2 0.02 0.11 0.04 -0.04 2.03 2.15 2kjkA1 PRO 19 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 2kjkA1 PRO 19 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2kjkA1 PRO 19 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 2kjkA1 ALA 20 H 0.02 0.01 -0.42 -0.55 8.40 7.46 2kjkA1 ALA 20 HA 0.00 0.06 0.31 -0.75 4.34 3.97 2kjkA1 ALA 20 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 2kjkA1 ALA 21 H 0.01 0.54 -0.31 -0.55 8.40 8.09 2kjkA1 ALA 21 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 2kjkA1 ALA 21 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2kjkA1 GLY 22 H 0.01 0.17 0.18 -0.55 8.43 8.24 2kjkA1 GLY 22 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.77 2kjkA1 GLY 22 HA3 -0.00 0.16 0.60 -0.51 4.01 4.26 2kjkA1 ILE 23 H -0.01 0.34 -0.30 -0.55 8.25 7.73 2kjkA1 ILE 23 HA 0.03 0.15 0.76 -0.75 4.18 4.37 2kjkA1 ILE 23 HB -0.00 -0.00 0.03 -0.04 1.89 1.87 2kjkA1 ILE 23 HG12 0.03 -0.00 -0.16 -0.04 1.49 1.32 2kjkA1 ILE 23 HG13 0.02 0.07 -0.40 -0.04 1.21 0.86 2kjkA1 ILE 23 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.75 2kjkA1 ILE 23 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 2kjkA1 LEU 24 H -0.05 0.60 0.24 -0.55 8.37 8.61 2kjkA1 LEU 24 HA -0.26 0.14 0.74 -0.75 4.35 4.22 2kjkA1 LEU 24 HB2 -0.09 -0.02 0.01 -0.04 1.64 1.50 2kjkA1 LEU 24 HB3 -0.16 -0.02 -0.11 -0.04 1.64 1.32 2kjkA1 LEU 24 HG -0.31 0.01 -0.33 -0.04 1.64 0.98 2kjkA1 LEU 24 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.64 2kjkA1 LEU 24 HD23 -0.85 0.01 -0.14 -0.04 0.89 -0.13 2kjkA1 HIS 25 H -0.04 0.21 0.09 -0.55 8.41 8.13 2kjkA1 HIS 25 HA -0.04 0.10 0.67 -0.75 4.63 4.61 2kjkA1 HIS 25 HB2 -0.10 0.05 -0.24 -0.04 3.26 2.93 2kjkA1 HIS 25 HB3 -0.06 0.02 -0.08 -0.04 3.20 3.03 2kjkA1 HIS 25 HD2 0.13 0.07 -0.07 -0.04 6.97 7.06 2kjkA1 HIS 25 HE1 0.01 0.01 0.04 -0.04 7.75 7.76 2kjkA1 ALA 26 H -0.91 0.13 0.07 -0.55 8.40 7.15 2kjkA1 ALA 26 HA -0.15 -0.01 0.29 -0.75 4.34 3.72 2kjkA1 ALA 26 HB3 -0.29 0.03 0.02 -0.04 1.41 1.13 2kjkA1 GLY 27 H -0.03 0.20 0.25 -0.55 8.43 8.29 2kjkA1 GLY 27 HA2 -0.00 0.00 0.39 -0.51 4.01 3.89 2kjkA1 GLY 27 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 2kjkA1 ASP 28 H 0.03 0.21 -0.12 -0.55 8.40 7.97 2kjkA1 ASP 28 HA 0.13 0.09 0.53 -0.75 4.63 4.63 2kjkA1 ASP 28 HB2 0.14 0.05 0.07 -0.04 2.71 2.93 2kjkA1 ASP 28 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 2kjkA1 LEU 29 H 0.12 0.28 0.20 -0.55 8.37 8.42 2kjkA1 LEU 29 HA 0.06 0.39 0.96 -0.75 4.35 5.01 2kjkA1 LEU 29 HB2 0.04 0.02 0.17 -0.04 1.64 1.83 2kjkA1 LEU 29 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.53 2kjkA1 LEU 29 HG 0.19 0.05 -0.28 -0.04 1.64 1.55 2kjkA1 LEU 29 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 2kjkA1 LEU 29 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.82 2kjkA1 ILE 30 H -0.02 0.29 0.22 -0.55 8.25 8.20 2kjkA1 ILE 30 HA 0.06 0.11 0.86 -0.75 4.18 4.46 2kjkA1 ILE 30 HB -0.16 -0.03 0.09 -0.04 1.89 1.75 2kjkA1 ILE 30 HG12 -0.08 0.02 -0.16 -0.04 1.49 1.23 2kjkA1 ILE 30 HG13 -0.06 0.00 -0.11 -0.04 1.21 1.00 2kjkA1 ILE 30 HG23 -0.24 0.01 -0.11 -0.04 0.93 0.55 2kjkA1 ILE 30 HD13 -0.20 -0.01 -0.11 -0.04 0.88 0.53 2kjkA1 THR 31 H -0.01 0.69 0.45 -0.55 8.28 8.85 2kjkA1 THR 31 HA -0.05 0.08 0.72 -0.75 4.39 4.39 2kjkA1 THR 31 HB -0.03 0.00 -0.03 -0.04 4.32 4.23 2kjkA1 THR 31 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.09 2kjkA1 GLU 32 H -0.07 0.33 0.33 -0.55 8.60 8.64 2kjkA1 GLU 32 HA -0.10 0.19 0.61 -0.75 4.29 4.23 2kjkA1 GLU 32 HB2 -0.06 0.11 -0.29 -0.04 2.09 1.81 2kjkA1 GLU 32 HB3 -0.07 -0.05 -0.05 -0.04 1.99 1.78 2kjkA1 GLU 32 HG2 -0.07 0.04 -0.07 -0.04 2.34 2.20 2kjkA1 GLU 32 HG3 -0.09 -0.19 -0.07 -0.04 2.34 1.95 2kjkA1 ILE 33 H -0.14 0.39 0.19 -0.55 8.25 8.14 2kjkA1 ILE 33 HA -0.16 0.26 1.05 -0.75 4.18 4.56 2kjkA1 ILE 33 HB -0.23 0.06 0.11 -0.04 1.89 1.79 2kjkA1 ILE 33 HG12 -0.74 -0.00 -0.07 -0.04 1.49 0.63 2kjkA1 ILE 33 HG13 -0.33 0.05 -0.23 -0.04 1.21 0.66 2kjkA1 ILE 33 HG23 -0.27 0.02 -0.10 -0.04 0.93 0.55 2kjkA1 ILE 33 HD13 -0.46 -0.02 -0.18 -0.04 0.88 0.17 2kjkA1 ASP 34 H -0.14 0.61 0.29 -0.55 8.40 8.62 2kjkA1 ASP 34 HA -0.07 0.05 0.35 -0.75 4.63 4.21 2kjkA1 ASP 34 HB2 -0.43 0.07 -0.12 -0.04 2.71 2.19 2kjkA1 ASP 34 HB3 -0.01 0.06 0.22 -0.04 2.70 2.93 2kjkA1 GLY 35 H -0.11 -0.07 -0.95 -0.55 8.43 6.76 2kjkA1 GLY 35 HA2 -0.07 -0.04 0.20 -0.51 4.01 3.59 2kjkA1 GLY 35 HA3 -0.05 0.08 0.38 -0.51 4.01 3.90 2kjkA1 GLN 36 H -0.13 0.53 -0.30 -0.55 8.47 8.03 2kjkA1 GLN 36 HA -0.15 0.09 0.66 -0.75 4.36 4.21 2kjkA1 GLN 36 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.14 2kjkA1 GLN 36 HB3 0.21 -0.01 -0.00 -0.04 2.02 2.17 2kjkA1 GLN 36 HG2 0.01 0.15 -0.07 -0.04 2.40 2.44 2kjkA1 GLN 36 HG3 0.34 -0.04 -0.00 -0.04 2.39 2.65 2kjkA1 GLN 36 HE21 0.03 0.16 -0.04 -0.04 6.97 7.08 2kjkA1 GLN 36 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.64 2kjkA1 SER 37 H -0.58 0.32 0.24 -0.55 8.46 7.89 2kjkA1 SER 37 HA -0.11 0.02 0.55 -0.75 4.49 4.19 2kjkA1 SER 37 HB2 -0.12 0.08 -0.19 -0.04 3.95 3.68 2kjkA1 SER 37 HB3 -0.19 0.05 -0.06 -0.04 3.93 3.69 2kjkA1 PHE 38 H 0.05 -0.13 0.17 -0.55 8.34 7.88 2kjkA1 PHE 38 HA 0.02 0.20 0.69 -0.75 4.62 4.78 2kjkA1 PHE 38 HB2 0.04 -0.10 -0.01 -0.04 3.15 3.03 2kjkA1 PHE 38 HB3 0.03 0.03 0.06 -0.04 3.06 3.14 2kjkA1 PHE 38 HD2 0.06 -0.02 -0.05 -0.04 7.28 7.22 2kjkA1 PHE 38 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.36 2kjkA1 PHE 38 HZ 0.09 0.01 -0.03 -0.04 7.32 7.34 2kjkA1 LYS 39 H 0.13 -0.13 0.11 -0.55 8.42 7.97 2kjkA1 LYS 39 HA 0.05 0.18 0.48 -0.75 4.32 4.28 2kjkA1 LYS 39 HB2 0.09 0.25 -0.15 -0.04 1.87 2.02 2kjkA1 LYS 39 HB3 0.08 -0.21 0.07 -0.04 1.79 1.69 2kjkA1 LYS 39 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 2kjkA1 LYS 39 HG3 0.04 0.11 0.08 -0.04 1.46 1.65 2kjkA1 LYS 39 HD2 0.04 0.08 0.01 -0.04 1.69 1.78 2kjkA1 LYS 39 HD3 0.04 -0.10 0.01 -0.04 1.68 1.59 2kjkA1 LYS 39 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 2kjkA1 LYS 39 HE3 0.02 0.06 0.02 -0.04 2.99 3.04 2kjkA1 SER 40 H 0.06 0.05 0.09 -0.55 8.46 8.11 2kjkA1 SER 40 HA 0.01 0.35 0.80 -0.75 4.49 4.90 2kjkA1 SER 40 HB2 0.03 -0.08 0.20 -0.04 3.95 4.05 2kjkA1 SER 40 HB3 -0.00 0.06 0.25 -0.04 3.93 4.20 2kjkA1 SER 41 H 0.00 0.25 0.18 -0.55 8.46 8.35 2kjkA1 SER 41 HA 0.05 0.13 0.41 -0.75 4.49 4.33 2kjkA1 SER 41 HB2 -0.04 0.10 0.17 -0.04 3.95 4.14 2kjkA1 SER 41 HB3 0.00 -0.01 0.17 -0.04 3.93 4.06 2kjkA1 GLN 42 H 0.05 0.11 -0.16 -0.55 8.47 7.93 2kjkA1 GLN 42 HA 0.05 0.09 0.32 -0.75 4.36 4.07 2kjkA1 GLN 42 HB2 0.06 -0.07 -0.01 -0.04 2.15 2.09 2kjkA1 GLN 42 HB3 0.04 0.09 -0.01 -0.04 2.02 2.10 2kjkA1 GLN 42 HG2 0.06 0.07 0.02 -0.04 2.40 2.51 2kjkA1 GLN 42 HG3 0.05 -0.08 0.06 -0.04 2.39 2.39 2kjkA1 GLN 42 HE21 0.13 0.04 0.02 -0.04 6.97 7.11 2kjkA1 GLN 42 HE22 0.12 0.03 0.01 -0.04 7.69 7.80 2kjkA1 GLU 43 H 0.12 0.26 -0.65 -0.55 8.60 7.78 2kjkA1 GLU 43 HA 0.23 0.08 0.31 -0.75 4.29 4.16 2kjkA1 GLU 43 HB2 0.33 -0.18 0.12 -0.04 2.09 2.31 2kjkA1 GLU 43 HB3 0.15 -0.07 0.03 -0.04 1.99 2.06 2kjkA1 GLU 43 HG2 0.16 0.06 -0.01 -0.04 2.34 2.50 2kjkA1 GLU 43 HG3 0.19 0.06 -0.26 -0.04 2.34 2.29 2kjkA1 PHE 44 H 0.25 0.49 -0.23 -0.55 8.34 8.30 2kjkA1 PHE 44 HA 0.14 0.08 0.46 -0.75 4.62 4.55 2kjkA1 PHE 44 HB2 0.04 0.02 0.08 -0.04 3.15 3.24 2kjkA1 PHE 44 HB3 0.04 0.13 0.15 -0.04 3.06 3.34 2kjkA1 PHE 44 HD2 0.07 0.01 -0.01 -0.04 7.28 7.30 2kjkA1 PHE 44 HE2 0.09 -0.01 -0.10 -0.04 7.38 7.32 2kjkA1 PHE 44 HZ 0.07 -0.02 -0.10 -0.04 7.32 7.23 2kjkA1 ILE 45 H 0.07 0.27 -0.10 -0.55 8.25 7.93 2kjkA1 ILE 45 HA -0.29 0.03 0.31 -0.75 4.18 3.48 2kjkA1 ILE 45 HB -0.02 0.11 0.11 -0.04 1.89 2.04 2kjkA1 ILE 45 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.41 2kjkA1 ILE 45 HG13 -0.10 0.02 0.01 -0.04 1.21 1.10 2kjkA1 ILE 45 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.72 2kjkA1 ILE 45 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.80 2kjkA1 ASP 46 H 0.04 0.26 -0.69 -0.55 8.40 7.47 2kjkA1 ASP 46 HA -0.05 0.07 0.40 -0.75 4.63 4.30 2kjkA1 ASP 46 HB2 0.01 0.18 0.05 -0.04 2.71 2.91 2kjkA1 ASP 46 HB3 -0.20 -0.01 -0.01 -0.04 2.70 2.44 2kjkA1 TYR 47 H 0.24 0.35 -0.14 -0.55 8.29 8.19 2kjkA1 TYR 47 HA 0.12 0.07 0.44 -0.75 4.56 4.43 2kjkA1 TYR 47 HB2 0.27 0.03 0.08 -0.04 3.06 3.40 2kjkA1 TYR 47 HB3 0.26 0.06 0.19 -0.04 2.98 3.45 2kjkA1 TYR 47 HD2 0.20 0.00 -0.13 -0.04 7.15 7.19 2kjkA1 TYR 47 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.85 2kjkA1 ILE 48 H 0.00 0.47 -0.03 -0.55 8.25 8.15 2kjkA1 ILE 48 HA -0.09 -0.01 0.33 -0.75 4.18 3.65 2kjkA1 ILE 48 HB -0.15 0.23 -0.02 -0.04 1.89 1.92 2kjkA1 ILE 48 HG12 -0.99 -0.03 -0.02 -0.04 1.49 0.40 2kjkA1 ILE 48 HG13 -0.37 0.11 0.06 -0.04 1.21 0.97 2kjkA1 ILE 48 HG23 0.05 -0.06 -0.05 -0.04 0.93 0.83 2kjkA1 ILE 48 HD13 -0.75 -0.04 -0.11 -0.04 0.88 -0.06 2kjkA1 HIS 49 H -0.01 0.14 -0.66 -0.55 8.41 7.33 2kjkA1 HIS 49 HA -0.10 0.11 0.61 -0.75 4.63 4.51 2kjkA1 HIS 49 HB2 -0.10 -0.01 0.08 -0.04 3.26 3.20 2kjkA1 HIS 49 HB3 -0.09 0.04 0.11 -0.04 3.20 3.21 2kjkA1 HIS 49 HD2 -0.06 -0.06 0.01 -0.04 6.97 6.82 2kjkA1 HIS 49 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.61 2kjkA1 SER 50 H -0.08 0.24 -0.19 -0.55 8.46 7.88 2kjkA1 SER 50 HA -0.07 0.03 0.59 -0.75 4.49 4.28 2kjkA1 SER 50 HB2 -0.12 0.01 0.21 -0.04 3.95 4.01 2kjkA1 SER 50 HB3 -0.07 -0.11 0.11 -0.04 3.93 3.83 2kjkA1 LYS 51 H -0.24 0.15 -0.43 -0.55 8.42 7.35 2kjkA1 LYS 51 HA -0.14 0.09 0.66 -0.75 4.32 4.17 2kjkA1 LYS 51 HB2 -0.24 0.08 0.02 -0.04 1.87 1.69 2kjkA1 LYS 51 HB3 -0.14 -0.17 0.18 -0.04 1.79 1.62 2kjkA1 LYS 51 HG2 -0.61 0.09 -0.07 -0.04 1.46 0.84 2kjkA1 LYS 51 HG3 -0.63 -0.07 -0.02 -0.04 1.46 0.69 2kjkA1 LYS 51 HD2 -0.08 -0.05 0.06 -0.04 1.69 1.58 2kjkA1 LYS 51 HD3 -0.13 0.07 -0.00 -0.04 1.68 1.58 2kjkA1 LYS 51 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2kjkA1 LYS 51 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2kjkA1 LYS 52 H -0.08 0.09 0.16 -0.55 8.42 8.03 2kjkA1 LYS 52 HA -0.09 0.23 0.79 -0.75 4.32 4.50 2kjkA1 LYS 52 HB2 -0.05 -0.06 0.03 -0.04 1.87 1.76 2kjkA1 LYS 52 HB3 -0.05 0.03 0.08 -0.04 1.79 1.82 2kjkA1 LYS 52 HG2 -0.08 0.18 -0.49 -0.04 1.46 1.03 2kjkA1 LYS 52 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.26 2kjkA1 LYS 52 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 2kjkA1 LYS 52 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.57 2kjkA1 LYS 52 HE2 -0.07 -0.13 0.16 -0.04 2.99 2.91 2kjkA1 LYS 52 HE3 -0.10 0.21 0.12 -0.04 2.99 3.17 2kjkA1 VAL 53 H -0.05 0.21 0.13 -0.55 8.24 7.98 2kjkA1 VAL 53 HA -0.02 -0.04 0.33 -0.75 4.13 3.64 2kjkA1 VAL 53 HB -0.02 0.02 0.05 -0.04 2.12 2.13 2kjkA1 VAL 53 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2kjkA1 VAL 53 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.82 2kjkA1 GLY 54 H -0.00 0.20 0.10 -0.55 8.43 8.18 2kjkA1 GLY 54 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2kjkA1 GLY 54 HA3 -0.00 0.12 0.64 -0.51 4.01 4.25 2kjkA1 ASP 55 H -0.01 0.21 -0.35 -0.55 8.40 7.70 2kjkA1 ASP 55 HA 0.01 0.09 0.40 -0.75 4.63 4.38 2kjkA1 ASP 55 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 2kjkA1 ASP 55 HB3 0.01 -0.09 0.23 -0.04 2.70 2.81 2kjkA1 THR 56 H 0.05 0.24 0.22 -0.55 8.28 8.24 2kjkA1 THR 56 HA 0.06 0.15 0.76 -0.75 4.39 4.60 2kjkA1 THR 56 HB 0.05 -0.00 0.01 -0.04 4.32 4.34 2kjkA1 THR 56 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 2kjkA1 VAL 57 H 0.09 0.31 0.20 -0.55 8.24 8.30 2kjkA1 VAL 57 HA 0.19 0.15 0.76 -0.75 4.13 4.48 2kjkA1 VAL 57 HB 0.32 0.09 -0.16 -0.04 2.12 2.33 2kjkA1 VAL 57 HG13 0.14 0.00 -0.03 -0.04 0.97 1.04 2kjkA1 VAL 57 HG23 0.20 -0.02 -0.18 -0.04 0.95 0.90 2kjkA1 LYS 58 H 0.04 0.19 0.14 -0.55 8.42 8.22 2kjkA1 LYS 58 HA 0.03 0.21 0.88 -0.75 4.32 4.69 2kjkA1 LYS 58 HB2 -0.02 -0.12 0.20 -0.04 1.87 1.89 2kjkA1 LYS 58 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.82 2kjkA1 LYS 58 HG2 0.03 0.09 -0.15 -0.04 1.46 1.38 2kjkA1 LYS 58 HG3 0.04 -0.06 -0.27 -0.04 1.46 1.13 2kjkA1 LYS 58 HD2 0.00 0.02 -0.06 -0.04 1.69 1.62 2kjkA1 LYS 58 HD3 0.02 0.04 -0.08 -0.04 1.68 1.62 2kjkA1 LYS 58 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 2kjkA1 LYS 58 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.87 2kjkA1 ILE 59 H 0.05 0.54 0.28 -0.55 8.25 8.57 2kjkA1 ILE 59 HA -0.07 0.08 0.90 -0.75 4.18 4.34 2kjkA1 ILE 59 HB 0.14 0.09 0.12 -0.04 1.89 2.19 2kjkA1 ILE 59 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 2kjkA1 ILE 59 HG13 0.02 -0.03 -0.18 -0.04 1.21 0.98 2kjkA1 ILE 59 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2kjkA1 ILE 59 HD13 0.09 0.02 -0.07 -0.04 0.88 0.88 2kjkA1 LYS 60 H -0.06 0.59 0.43 -0.55 8.42 8.82 2kjkA1 LYS 60 HA -0.07 0.20 0.97 -0.75 4.32 4.66 2kjkA1 LYS 60 HB2 -0.06 -0.03 -0.00 -0.04 1.87 1.74 2kjkA1 LYS 60 HB3 -0.06 -0.29 0.35 -0.04 1.79 1.76 2kjkA1 LYS 60 HG2 -0.05 -0.02 -0.09 -0.04 1.46 1.26 2kjkA1 LYS 60 HG3 -0.07 0.07 0.02 -0.04 1.46 1.45 2kjkA1 LYS 60 HD2 -0.05 -0.00 -0.07 -0.04 1.69 1.53 2kjkA1 LYS 60 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.47 2kjkA1 LYS 60 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.84 2kjkA1 LYS 60 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.88 2kjkA1 TYR 61 H -0.25 0.63 0.36 -0.55 8.29 8.48 2kjkA1 TYR 61 HA -0.03 0.06 0.87 -0.75 4.56 4.70 2kjkA1 TYR 61 HB2 -0.01 0.04 -0.14 -0.04 3.06 2.91 2kjkA1 TYR 61 HB3 -0.06 -0.07 -0.35 -0.04 2.98 2.47 2kjkA1 TYR 61 HD2 0.01 -0.04 -0.37 -0.04 7.15 6.71 2kjkA1 TYR 61 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.67 2kjkA1 LYS 62 H 0.16 0.46 0.25 -0.55 8.42 8.73 2kjkA1 LYS 62 HA -0.03 0.08 1.03 -0.75 4.32 4.65 2kjkA1 LYS 62 HB2 0.03 0.09 -0.34 -0.04 1.87 1.61 2kjkA1 LYS 62 HB3 -0.00 -0.05 -0.14 -0.04 1.79 1.56 2kjkA1 LYS 62 HG2 0.05 -0.01 0.12 -0.04 1.46 1.57 2kjkA1 LYS 62 HG3 0.06 -0.00 0.12 -0.04 1.46 1.60 2kjkA1 LYS 62 HD2 0.07 0.08 -0.11 -0.04 1.69 1.69 2kjkA1 LYS 62 HD3 0.04 -0.03 -0.09 -0.04 1.68 1.56 2kjkA1 LYS 62 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2kjkA1 LYS 62 HE3 0.13 0.02 -0.04 -0.04 2.99 3.06 2kjkA1 HIS 63 H 0.18 0.29 0.12 -0.55 8.41 8.46 2kjkA1 HIS 63 HA 0.14 0.05 0.73 -0.75 4.63 4.79 2kjkA1 HIS 63 HB2 0.26 0.00 0.05 -0.04 3.26 3.53 2kjkA1 HIS 63 HB3 0.11 0.02 0.19 -0.04 3.20 3.47 2kjkA1 HIS 63 HD2 0.05 -0.02 -0.05 -0.04 6.97 6.91 2kjkA1 HIS 63 HE1 0.17 0.05 -0.11 -0.04 7.75 7.82 2kjkA1 GLY 64 H -0.12 0.25 0.14 -0.55 8.43 8.15 2kjkA1 GLY 64 HA2 -0.12 0.05 0.34 -0.51 4.01 3.77 2kjkA1 GLY 64 HA3 -0.14 0.04 0.61 -0.51 4.01 4.01 2kjkA1 ASN 65 H -0.02 0.16 0.20 -0.55 8.53 8.33 2kjkA1 ASN 65 HA 0.02 0.19 0.71 -0.75 4.76 4.92 2kjkA1 ASN 65 HB2 -0.00 0.00 0.03 -0.04 2.88 2.87 2kjkA1 ASN 65 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 2kjkA1 ASN 65 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2kjkA1 ASN 65 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 2kjkA1 LYS 66 H 0.02 0.19 -0.06 -0.55 8.42 8.01 2kjkA1 LYS 66 HA 0.00 0.14 0.80 -0.75 4.32 4.50 2kjkA1 LYS 66 HB2 0.01 0.07 -0.02 -0.04 1.87 1.88 2kjkA1 LYS 66 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 2kjkA1 LYS 66 HG2 0.05 0.04 0.20 -0.04 1.46 1.71 2kjkA1 LYS 66 HG3 0.07 -0.08 0.04 -0.04 1.46 1.44 2kjkA1 LYS 66 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2kjkA1 LYS 66 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 2kjkA1 LYS 66 HE2 0.18 0.03 0.06 -0.04 2.99 3.22 2kjkA1 LYS 66 HE3 0.17 -0.04 0.04 -0.04 2.99 3.12 2kjkA1 ASN 67 H -0.02 0.17 0.12 -0.55 8.53 8.26 2kjkA1 ASN 67 HA -0.07 0.05 0.66 -0.75 4.76 4.64 2kjkA1 ASN 67 HB2 -0.03 0.01 0.04 -0.04 2.88 2.86 2kjkA1 ASN 67 HB3 -0.04 -0.01 0.15 -0.04 2.79 2.85 2kjkA1 ASN 67 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 2kjkA1 ASN 67 HD22 -0.06 -0.02 -0.10 -0.04 7.74 7.51 2kjkA1 GLU 68 H -0.26 0.40 0.50 -0.55 8.60 8.69 2kjkA1 GLU 68 HA -0.16 0.13 0.86 -0.75 4.29 4.36 2kjkA1 GLU 68 HB2 -0.58 -0.03 0.07 -0.04 2.09 1.51 2kjkA1 GLU 68 HB3 -0.22 0.03 0.04 -0.04 1.99 1.80 2kjkA1 GLU 68 HG2 -0.05 0.06 -0.11 -0.04 2.34 2.20 2kjkA1 GLU 68 HG3 -0.04 -0.01 -0.35 -0.04 2.34 1.90 2kjkA1 GLU 69 H -0.16 0.24 0.20 -0.55 8.60 8.34 2kjkA1 GLU 69 HA -0.20 0.18 0.93 -0.75 4.29 4.45 2kjkA1 GLU 69 HB2 -0.11 0.00 -0.09 -0.04 2.09 1.85 2kjkA1 GLU 69 HB3 -0.06 -0.02 0.08 -0.04 1.99 1.95 2kjkA1 GLU 69 HG2 -0.02 -0.04 -0.19 -0.04 2.34 2.05 2kjkA1 GLU 69 HG3 -0.04 0.23 0.10 -0.04 2.34 2.59 2kjkA1 ALA 70 H 0.09 0.38 0.27 -0.55 8.40 8.60 2kjkA1 ALA 70 HA 0.05 0.14 0.75 -0.75 4.34 4.53 2kjkA1 ALA 70 HB3 0.16 0.02 -0.09 -0.04 1.41 1.47 2kjkA1 SER 71 H 0.05 0.25 0.20 -0.55 8.46 8.42 2kjkA1 SER 71 HA 0.06 0.14 1.00 -0.75 4.49 4.93 2kjkA1 SER 71 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 2kjkA1 SER 71 HB3 0.04 -0.04 0.12 -0.04 3.93 4.01 2kjkA1 ILE 72 H 0.07 0.22 0.18 -0.55 8.25 8.17 2kjkA1 ILE 72 HA 0.04 0.18 0.82 -0.75 4.18 4.47 2kjkA1 ILE 72 HB 0.05 0.06 -0.20 -0.04 1.89 1.76 2kjkA1 ILE 72 HG12 0.08 -0.03 -0.07 -0.04 1.49 1.43 2kjkA1 ILE 72 HG13 0.06 -0.05 -0.19 -0.04 1.21 0.98 2kjkA1 ILE 72 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 2kjkA1 ILE 72 HD13 0.06 0.06 -0.48 -0.04 0.88 0.47 2kjkA1 LYS 73 H 0.03 0.14 0.13 -0.55 8.42 8.17 2kjkA1 LYS 73 HA 0.04 0.17 0.63 -0.75 4.32 4.41 2kjkA1 LYS 73 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2kjkA1 LYS 73 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 2kjkA1 LYS 73 HG2 0.02 0.16 -0.08 -0.04 1.46 1.51 2kjkA1 LYS 73 HG3 0.02 0.21 0.09 -0.04 1.46 1.73 2kjkA1 LYS 73 HD2 0.01 -0.03 0.04 -0.04 1.69 1.68 2kjkA1 LYS 73 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 2kjkA1 LYS 73 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 2kjkA1 LYS 73 HE3 0.01 -0.01 0.07 -0.04 2.99 3.01 2kjkA1 LEU 74 H 0.03 0.38 0.07 -0.55 8.37 8.30 2kjkA1 LEU 74 HA 0.03 -0.01 0.34 -0.75 4.35 3.96 2kjkA1 LEU 74 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 2kjkA1 LEU 74 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.55 2kjkA1 LEU 74 HG 0.00 0.11 -0.13 -0.04 1.64 1.58 2kjkA1 LEU 74 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 2kjkA1 LEU 74 HD23 0.07 0.05 -0.36 -0.04 0.89 0.62 2kjkA1 THR 75 H 0.01 0.12 0.16 -0.55 8.28 8.02 2kjkA1 THR 75 HA -0.00 0.12 0.71 -0.75 4.39 4.47 2kjkA1 THR 75 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2kjkA1 THR 75 HG23 0.01 0.06 -0.25 -0.04 1.22 1.01 2kjkA1 ALA 76 H -0.00 0.13 0.10 -0.55 8.40 8.08 2kjkA1 ALA 76 HA -0.01 0.11 0.39 -0.75 4.34 4.07 2kjkA1 ALA 76 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2kjkA1 ILE 77 H -0.01 0.15 0.18 -0.55 8.25 8.02 2kjkA1 ILE 77 HA -0.00 0.14 0.80 -0.75 4.18 4.36 2kjkA1 ILE 77 HB -0.00 -0.08 -0.09 -0.04 1.89 1.68 2kjkA1 ILE 77 HG12 -0.01 0.30 0.10 -0.04 1.49 1.85 2kjkA1 ILE 77 HG13 -0.01 -0.37 0.24 -0.04 1.21 1.04 2kjkA1 ILE 77 HG23 0.00 0.04 -0.29 -0.04 0.93 0.64 2kjkA1 ILE 77 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 2kjkA1 ASP 78 H -0.00 0.06 0.19 -0.55 8.40 8.10 2kjkA1 ASP 78 HA 0.00 0.23 0.77 -0.75 4.63 4.88 2kjkA1 ASP 78 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2kjkA1 ASP 78 HB3 0.01 0.11 0.05 -0.04 2.70 2.82 2kjkA1 LYS 79 H 0.00 0.20 0.16 -0.55 8.42 8.22 2kjkA1 LYS 79 HA -0.00 0.12 0.35 -0.75 4.32 4.04 2kjkA1 LYS 79 HB2 0.00 0.06 0.05 -0.04 1.87 1.95 2kjkA1 LYS 79 HB3 0.00 0.04 0.14 -0.04 1.79 1.93 2kjkA1 LYS 79 HG2 0.01 -0.10 0.13 -0.04 1.46 1.46 2kjkA1 LYS 79 HG3 0.01 0.06 -0.09 -0.04 1.46 1.40 2kjkA1 LYS 79 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2kjkA1 LYS 79 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 2kjkA1 LYS 79 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 2kjkA1 LYS 79 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2kjkA1 LYS 80 H 0.01 0.00 -0.38 -0.55 8.42 7.49 2kjkA1 LYS 80 HA -0.00 0.15 0.46 -0.75 4.32 4.18 2kjkA1 LYS 80 HB2 0.01 -0.06 0.04 -0.04 1.87 1.83 2kjkA1 LYS 80 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.72 2kjkA1 LYS 80 HG2 -0.00 0.07 0.11 -0.04 1.46 1.60 2kjkA1 LYS 80 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 2kjkA1 LYS 80 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 2kjkA1 LYS 80 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2kjkA1 LYS 80 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 2kjkA1 LYS 80 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.94 2kjkA1 GLY 81 H -0.01 0.39 -0.73 -0.55 8.43 7.53 2kjkA1 GLY 81 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.71 2kjkA1 GLY 81 HA3 -0.02 0.05 0.33 -0.51 4.01 3.85 2kjkA1 THR 82 H -0.02 -0.09 -0.15 -0.55 8.28 7.47 2kjkA1 THR 82 HA -0.09 0.26 0.50 -0.75 4.39 4.30 2kjkA1 THR 82 HB 0.00 -0.20 0.10 -0.04 4.32 4.18 2kjkA1 THR 82 HG23 0.03 0.06 -0.14 -0.04 1.22 1.13 2kjkA1 PRO 83 HA -0.03 0.01 0.27 -0.51 4.44 4.17 2kjkA1 PRO 83 HB2 -0.08 0.24 -0.07 -0.04 2.28 2.33 2kjkA1 PRO 83 HB3 -0.05 -0.13 -0.26 -0.04 2.02 1.54 2kjkA1 PRO 83 HG2 -0.13 0.26 -0.47 -0.04 2.03 1.66 2kjkA1 PRO 83 HG3 -0.08 -0.20 -0.17 -0.04 2.03 1.54 2kjkA1 PRO 83 HD2 -0.18 0.18 0.23 -0.04 3.68 3.87 2kjkA1 PRO 83 HD3 -0.12 0.29 0.34 -0.04 3.65 4.13 2kjkA1 GLY 84 H -0.01 0.16 0.25 -0.55 8.43 8.29 2kjkA1 GLY 84 HA2 0.02 -0.12 0.33 -0.51 4.01 3.72 2kjkA1 GLY 84 HA3 -0.03 0.18 0.58 -0.51 4.01 4.23 2kjkA1 ILE 85 H 0.05 0.05 0.07 -0.55 8.25 7.86 2kjkA1 ILE 85 HA 0.02 0.14 0.46 -0.75 4.18 4.05 2kjkA1 ILE 85 HB 0.03 -0.09 0.02 -0.04 1.89 1.80 2kjkA1 ILE 85 HG12 0.10 0.01 0.01 -0.04 1.49 1.56 2kjkA1 ILE 85 HG13 0.07 0.02 -0.17 -0.04 1.21 1.08 2kjkA1 ILE 85 HG23 0.04 0.01 -0.06 -0.04 0.93 0.89 2kjkA1 ILE 85 HD13 0.06 0.01 -0.13 -0.04 0.88 0.77 2kjkA1 GLY 86 H 0.01 0.06 0.07 -0.55 8.43 8.03 2kjkA1 GLY 86 HA2 0.00 0.22 0.70 -0.51 4.01 4.42 2kjkA1 GLY 86 HA3 0.01 0.05 0.36 -0.51 4.01 3.91 2kjkA1 ILE 87 H 0.01 0.41 0.03 -0.55 8.25 8.15 2kjkA1 ILE 87 HA 0.00 0.13 0.69 -0.75 4.18 4.24 2kjkA1 ILE 87 HB 0.01 0.07 0.05 -0.04 1.89 1.98 2kjkA1 ILE 87 HG12 0.05 -0.02 -0.25 -0.04 1.49 1.23 2kjkA1 ILE 87 HG13 0.05 0.02 -0.39 -0.04 1.21 0.85 2kjkA1 ILE 87 HG23 0.01 -0.04 -0.29 -0.04 0.93 0.57 2kjkA1 ILE 87 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.73 2kjkA1 THR 88 H 0.00 0.33 0.19 -0.55 8.28 8.25 2kjkA1 THR 88 HA -0.00 0.17 0.86 -0.75 4.39 4.66 2kjkA1 THR 88 HB -0.01 -0.09 0.07 -0.04 4.32 4.26 2kjkA1 THR 88 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.12 2kjkA1 LEU 89 H 0.00 0.19 0.13 -0.55 8.37 8.15 2kjkA1 LEU 89 HA 0.02 0.12 0.86 -0.75 4.35 4.59 2kjkA1 LEU 89 HB2 0.02 0.00 0.01 -0.04 1.64 1.63 2kjkA1 LEU 89 HB3 0.02 0.07 0.08 -0.04 1.64 1.77 2kjkA1 LEU 89 HG 0.07 -0.10 -0.24 -0.04 1.64 1.33 2kjkA1 LEU 89 HD13 0.19 0.01 -0.08 -0.04 0.93 1.01 2kjkA1 LEU 89 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 2kjkA1 VAL 90 H 0.00 0.54 0.28 -0.55 8.24 8.51 2kjkA1 VAL 90 HA 0.01 0.14 0.72 -0.75 4.13 4.24 2kjkA1 VAL 90 HB 0.11 -0.04 0.08 -0.04 2.12 2.24 2kjkA1 VAL 90 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.96 2kjkA1 VAL 90 HG23 0.08 0.03 -0.25 -0.04 0.95 0.77 2kjkA1 ASP 91 H -0.00 0.17 -0.05 -0.55 8.40 7.97 2kjkA1 ASP 91 HA -0.02 0.06 0.50 -0.75 4.63 4.42 2kjkA1 ASP 91 HB2 0.02 -0.02 0.16 -0.04 2.71 2.83 2kjkA1 ASP 91 HB3 -0.02 0.05 -0.17 -0.04 2.70 2.53 2kjkA1 ASP 92 H 0.03 0.06 0.02 -0.55 8.40 7.96 2kjkA1 ASP 92 HA 0.02 -0.05 0.39 -0.75 4.63 4.24 2kjkA1 ASP 92 HB2 0.03 -0.03 -0.11 -0.04 2.71 2.56 2kjkA1 ASP 92 HB3 0.03 0.21 0.08 -0.04 2.70 2.98 2kjkA1 LEU 93 H 0.00 0.04 0.08 -0.55 8.37 7.94 2kjkA1 LEU 93 HA -0.02 0.07 0.30 -0.75 4.35 3.95 2kjkA1 LEU 93 HB2 -0.04 -0.18 0.21 -0.04 1.64 1.60 2kjkA1 LEU 93 HB3 -0.04 0.14 0.07 -0.04 1.64 1.78 2kjkA1 LEU 93 HG -0.00 -0.11 0.12 -0.04 1.64 1.61 2kjkA1 LEU 93 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 2kjkA1 LEU 93 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 2kjkA1 GLU 94 H -0.07 -0.02 0.03 -0.55 8.60 7.99 2kjkA1 GLU 94 HA -0.25 0.01 0.30 -0.75 4.29 3.60 2kjkA1 GLU 94 HB2 -0.00 0.30 -0.26 -0.04 2.09 2.09 2kjkA1 GLU 94 HB3 -0.05 -0.21 0.19 -0.04 1.99 1.89 2kjkA1 GLU 94 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 2kjkA1 GLU 94 HG3 -0.03 -0.10 -0.20 -0.04 2.34 1.97 2kjkA1 HIS 95 H -0.13 0.06 0.16 -0.55 8.41 7.95 2kjkA1 HIS 95 HA 0.02 0.16 0.58 -0.75 4.63 4.64 2kjkA1 HIS 95 HB2 0.01 -0.04 0.03 -0.04 3.26 3.22 2kjkA1 HIS 95 HB3 0.01 0.06 0.02 -0.04 3.20 3.25 2kjkA1 HIS 95 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.92 2kjkA1 HIS 95 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2kjkA1 HIS 96 H 0.08 -0.06 -0.03 -0.55 8.41 7.86 2kjkA1 HIS 96 HA -0.08 -0.07 0.32 -0.75 4.63 4.05 2kjkA1 HIS 96 HB2 -0.01 0.22 0.01 -0.04 3.26 3.44 2kjkA1 HIS 96 HB3 0.02 0.10 -0.04 -0.04 3.20 3.24 2kjkA1 HIS 96 HD2 0.01 0.06 0.04 -0.04 6.97 7.03 2kjkA1 HIS 96 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.72 2kjkA1 HIS 97 H -0.21 0.05 -0.19 -0.55 8.41 7.51 2kjkA1 HIS 97 HA -0.14 0.06 0.45 -0.75 4.63 4.25 2kjkA1 HIS 97 HB2 -0.00 0.33 -0.23 -0.04 3.26 3.32 2kjkA1 HIS 97 HB3 -0.04 -0.08 -0.09 -0.04 3.20 2.95 2kjkA1 HIS 97 HD2 -0.01 0.16 -0.05 -0.04 6.97 7.03 2kjkA1 HIS 97 HE1 -0.14 0.02 -0.02 -0.04 7.75 7.57 2kjkA1 HIS 98 H -0.35 0.16 0.05 -0.55 8.41 7.72 2kjkA1 HIS 98 HA -0.08 0.09 0.46 -0.75 4.63 4.35 2kjkA1 HIS 98 HB2 -0.10 -0.07 0.11 -0.04 3.26 3.17 2kjkA1 HIS 98 HB3 -0.06 0.05 0.04 -0.04 3.20 3.19 2kjkA1 HIS 98 HD2 -0.16 0.03 0.02 -0.04 6.97 6.81 2kjkA1 HIS 98 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 2kjkA1 HIS 99 H -0.31 0.01 -0.14 -0.55 8.41 7.42 2kjkA1 HIS 99 HA -0.22 0.16 0.40 -0.75 4.63 4.22 2kjkA1 HIS 99 HB2 -0.05 0.19 -0.14 -0.04 3.26 3.23 2kjkA1 HIS 99 HB3 -0.04 -0.12 -0.05 -0.04 3.20 2.96 2kjkA1 HIS 99 HD2 0.03 -0.03 -0.15 -0.04 6.97 6.77 2kjkA1 HIS 99 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2kjkA1 HIS 100 H 0.07 0.06 0.03 -0.55 8.41 8.03 2kjkA1 HIS 100 HA -0.03 0.15 0.22 -0.75 4.63 4.21 2kjkA1 HIS 100 HB2 0.04 0.02 0.08 -0.04 3.26 3.35 2kjkA1 HIS 100 HB3 0.01 -0.02 0.08 -0.04 3.20 3.23 2kjkA1 HIS 100 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2kjkA1 HIS 100 HE1 0.03 0.01 0.01 -0.04 7.75 7.75