============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -6.731 0.308 -5.119 -99.200 -91.000 HIS 18 0.900 -1.294 -1.867 -8.507 -99.200 -91.000 HIS 26 0.900 -1.403 -10.474 -12.708 -99.200 -91.000 HIS 33 0.900 -6.514 -10.901 -1.986 -99.200 -91.000 PHE 36 1.000 -1.324 -3.336 2.858 -99.200 -91.000 TYR 46 0.840 2.388 -7.462 -13.560 -99.200 -91.000 TYR 48 0.840 3.887 -8.680 -9.630 -99.200 -91.000 TRP 59 1.040 5.979 -4.432 -2.295 -99.200 -91.000 TRP6 59 1.020 6.903 -2.246 -2.623 -99.200 -91.000 TYR 67 0.840 7.054 1.299 -6.023 -99.200 -91.000 TYR 74 0.840 11.772 1.828 -2.323 -99.200 -91.000 PHE 82 1.000 -0.560 6.994 -8.227 -99.200 -91.000 TYR 97 0.840 -10.063 -0.191 -0.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3sA17 GLY 1 HA2 0.01 -0.11 0.21 -0.51 4.01 3.61 1j3sA17 GLY 1 HA3 0.02 0.00 0.13 -0.51 4.01 3.65 1j3sA17 ASP 2 H 0.01 0.07 0.09 -0.55 8.40 8.02 1j3sA17 ASP 2 HA 0.00 0.31 0.92 -0.75 4.63 5.11 1j3sA17 ASP 2 HB2 -0.00 0.11 -0.04 -0.04 2.71 2.74 1j3sA17 ASP 2 HB3 -0.01 -0.32 0.01 -0.04 2.70 2.35 1j3sA17 VAL 3 H -0.00 0.20 0.17 -0.55 8.24 8.06 1j3sA17 VAL 3 HA 0.01 0.18 0.58 -0.75 4.13 4.14 1j3sA17 VAL 3 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 1j3sA17 VAL 3 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.89 1j3sA17 VAL 3 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1j3sA17 GLU 4 H -0.02 0.11 0.09 -0.55 8.60 8.23 1j3sA17 GLU 4 HA -0.04 0.14 0.41 -0.75 4.29 4.04 1j3sA17 GLU 4 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.08 1j3sA17 GLU 4 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1j3sA17 GLU 4 HG2 -0.02 0.07 0.03 -0.04 2.34 2.39 1j3sA17 GLU 4 HG3 -0.02 0.03 0.04 -0.04 2.34 2.34 1j3sA17 LYS 5 H -0.02 0.01 -0.28 -0.55 8.42 7.58 1j3sA17 LYS 5 HA -0.02 0.14 0.41 -0.75 4.32 4.09 1j3sA17 LYS 5 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.80 1j3sA17 LYS 5 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.70 1j3sA17 LYS 5 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1j3sA17 LYS 5 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 1j3sA17 LYS 5 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1j3sA17 LYS 5 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1j3sA17 LYS 5 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1j3sA17 LYS 5 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1j3sA17 GLY 6 H -0.03 0.18 -0.52 -0.55 8.43 7.51 1j3sA17 GLY 6 HA2 0.00 0.02 0.46 -0.51 4.01 3.97 1j3sA17 GLY 6 HA3 -0.00 0.16 0.38 -0.51 4.01 4.03 1j3sA17 LYS 7 H -0.18 0.58 -0.01 -0.55 8.42 8.26 1j3sA17 LYS 7 HA -0.97 -0.00 0.36 -0.75 4.32 2.95 1j3sA17 LYS 7 HB2 -0.31 0.05 0.14 -0.04 1.87 1.70 1j3sA17 LYS 7 HB3 -0.19 0.08 0.02 -0.04 1.79 1.66 1j3sA17 LYS 7 HG2 -0.27 -0.04 0.05 -0.04 1.46 1.15 1j3sA17 LYS 7 HG3 -0.56 0.01 0.06 -0.04 1.46 0.92 1j3sA17 LYS 7 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 1j3sA17 LYS 7 HD3 -0.08 0.00 -0.03 -0.04 1.68 1.53 1j3sA17 LYS 7 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1j3sA17 LYS 7 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1j3sA17 LYS 8 H -0.10 0.20 -0.84 -0.55 8.42 7.12 1j3sA17 LYS 8 HA -0.04 0.05 0.44 -0.75 4.32 4.01 1j3sA17 LYS 8 HB2 -0.04 0.07 0.16 -0.04 1.87 2.02 1j3sA17 LYS 8 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 1j3sA17 LYS 8 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.39 1j3sA17 LYS 8 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1j3sA17 LYS 8 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1j3sA17 LYS 8 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.56 1j3sA17 LYS 8 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1j3sA17 LYS 8 HE3 -0.04 0.15 -0.06 -0.04 2.99 3.00 1j3sA17 ILE 9 H -0.03 0.47 -0.10 -0.55 8.25 8.05 1j3sA17 ILE 9 HA 0.01 0.04 0.36 -0.75 4.18 3.83 1j3sA17 ILE 9 HB 0.05 0.11 0.20 -0.04 1.89 2.21 1j3sA17 ILE 9 HG12 0.00 0.37 0.18 -0.04 1.49 2.00 1j3sA17 ILE 9 HG13 0.03 -0.08 0.03 -0.04 1.21 1.14 1j3sA17 ILE 9 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 1j3sA17 ILE 9 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1j3sA17 PHE 10 H 0.11 0.43 -0.06 -0.55 8.34 8.27 1j3sA17 PHE 10 HA -0.00 -0.13 0.42 -0.75 4.62 4.15 1j3sA17 PHE 10 HB2 0.21 0.03 0.09 -0.04 3.15 3.44 1j3sA17 PHE 10 HB3 -0.04 0.12 0.03 -0.04 3.06 3.14 1j3sA17 PHE 10 HD2 0.07 0.03 -0.17 -0.04 7.28 7.18 1j3sA17 PHE 10 HE2 -0.02 0.08 0.04 -0.04 7.38 7.44 1j3sA17 PHE 10 HZ 0.03 0.01 0.08 -0.04 7.32 7.41 1j3sA17 ILE 11 H 0.07 0.47 -0.37 -0.55 8.25 7.86 1j3sA17 ILE 11 HA 0.11 -0.03 0.37 -0.75 4.18 3.88 1j3sA17 ILE 11 HB -0.01 0.35 0.25 -0.04 1.89 2.44 1j3sA17 ILE 11 HG12 0.01 -0.03 0.01 -0.04 1.49 1.45 1j3sA17 ILE 11 HG13 0.06 -0.04 0.09 -0.04 1.21 1.28 1j3sA17 ILE 11 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 1j3sA17 ILE 11 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1j3sA17 MET 12 H -0.01 0.47 -0.53 -0.55 8.47 7.85 1j3sA17 MET 12 HA -0.02 0.13 0.85 -0.75 4.52 4.73 1j3sA17 MET 12 HB2 -0.01 -0.02 -0.01 -0.04 2.15 2.07 1j3sA17 MET 12 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 1j3sA17 MET 12 HG2 0.00 -0.03 0.12 -0.04 2.63 2.68 1j3sA17 MET 12 HG3 -0.00 0.01 0.16 -0.04 2.56 2.68 1j3sA17 MET 12 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.08 1j3sA17 LYS 13 H -0.15 0.24 -0.09 -0.55 8.42 7.87 1j3sA17 LYS 13 HA 0.01 0.22 0.99 -0.75 4.32 4.79 1j3sA17 LYS 13 HB2 -0.06 0.25 -0.09 -0.04 1.87 1.92 1j3sA17 LYS 13 HB3 -0.27 -0.13 0.02 -0.04 1.79 1.38 1j3sA17 LYS 13 HG2 0.04 -0.08 -0.09 -0.04 1.46 1.29 1j3sA17 LYS 13 HG3 0.28 0.05 0.05 -0.04 1.46 1.79 1j3sA17 LYS 13 HD2 0.04 -0.06 -0.09 -0.04 1.69 1.54 1j3sA17 LYS 13 HD3 0.12 -0.08 -0.06 -0.04 1.68 1.62 1j3sA17 LYS 13 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 1j3sA17 LYS 13 HE3 0.03 0.16 -0.34 -0.04 2.99 2.79 1j3sA17 CYS 14 H -0.78 0.23 0.25 -0.55 8.50 7.64 1j3sA17 CYS 14 HA -0.36 0.14 0.91 -0.75 4.58 4.52 1j3sA17 CYS 14 HB2 -1.10 0.06 0.16 -0.04 2.97 2.05 1j3sA17 CYS 14 HB3 -0.52 -0.02 0.13 -0.04 2.97 2.52 1j3sA17 SER 15 H -0.37 0.31 -0.07 -0.55 8.46 7.79 1j3sA17 SER 15 HA 0.31 0.23 0.57 -0.75 4.49 4.85 1j3sA17 SER 15 HB2 0.26 -0.04 -0.31 -0.04 3.95 3.82 1j3sA17 SER 15 HB3 0.02 0.28 0.11 -0.04 3.93 4.30 1j3sA17 GLN 16 H -0.08 -0.03 -0.52 -0.55 8.47 7.29 1j3sA17 GLN 16 HA 0.02 0.23 0.72 -0.75 4.36 4.58 1j3sA17 GLN 16 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.07 1j3sA17 GLN 16 HB3 0.00 0.03 -0.03 -0.04 2.02 1.98 1j3sA17 GLN 16 HG2 -0.02 -0.05 -0.21 -0.04 2.40 2.07 1j3sA17 GLN 16 HG3 -0.00 0.06 -0.07 -0.04 2.39 2.34 1j3sA17 GLN 16 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1j3sA17 GLN 16 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1j3sA17 CYS 17 H -0.01 0.10 -0.03 -0.55 8.50 8.01 1j3sA17 CYS 17 HA -0.03 0.01 0.64 -0.75 4.58 4.44 1j3sA17 CYS 17 HB2 0.02 0.06 0.11 -0.04 2.97 3.11 1j3sA17 CYS 17 HB3 -0.16 -0.02 0.10 -0.04 2.97 2.86 1j3sA17 HIS 18 H 0.10 0.13 -0.37 -0.55 8.41 7.73 1j3sA17 HIS 18 HA 0.12 0.25 0.67 -0.75 4.63 4.91 1j3sA17 HIS 18 HB2 0.18 0.31 0.30 -0.04 3.26 4.01 1j3sA17 HIS 18 HB3 0.25 -0.09 0.08 -0.04 3.20 3.39 1j3sA17 HIS 18 HD2 -0.15 -0.08 -0.04 -0.04 6.97 6.65 1j3sA17 HIS 18 HE1 -0.16 -0.04 -0.01 -0.04 7.75 7.49 1j3sA17 THR 19 H 0.14 0.25 -0.22 -0.55 8.28 7.90 1j3sA17 THR 19 HA 0.20 0.22 0.50 -0.75 4.39 4.56 1j3sA17 THR 19 HB 0.09 -0.05 0.09 -0.04 4.32 4.41 1j3sA17 THR 19 HG23 0.08 0.02 -0.08 -0.04 1.22 1.19 1j3sA17 VAL 20 H 0.26 0.53 0.11 -0.55 8.24 8.59 1j3sA17 VAL 20 HA 0.07 -0.01 0.27 -0.75 4.13 3.71 1j3sA17 VAL 20 HB -0.20 0.15 0.20 -0.04 2.12 2.23 1j3sA17 VAL 20 HG13 0.05 0.00 0.02 -0.04 0.97 1.00 1j3sA17 VAL 20 HG23 -0.52 -0.02 -0.01 -0.04 0.95 0.35 1j3sA17 GLU 21 H 0.08 0.13 -0.87 -0.55 8.60 7.39 1j3sA17 GLU 21 HA 0.04 0.14 0.41 -0.75 4.29 4.13 1j3sA17 GLU 21 HB2 0.06 -0.07 -0.23 -0.04 2.09 1.81 1j3sA17 GLU 21 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 1j3sA17 GLU 21 HG2 -0.00 0.25 0.28 -0.04 2.34 2.83 1j3sA17 GLU 21 HG3 0.05 -0.07 -0.17 -0.04 2.34 2.11 1j3sA17 LYS 22 H 0.07 0.10 0.04 -0.55 8.42 8.08 1j3sA17 LYS 22 HA 0.03 0.25 0.84 -0.75 4.32 4.69 1j3sA17 LYS 22 HB2 0.05 0.00 0.09 -0.04 1.87 1.98 1j3sA17 LYS 22 HB3 0.03 -0.22 0.24 -0.04 1.79 1.80 1j3sA17 LYS 22 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1j3sA17 LYS 22 HG3 0.02 0.04 -0.10 -0.04 1.46 1.38 1j3sA17 LYS 22 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 1j3sA17 LYS 22 HD3 0.03 0.03 0.00 -0.04 1.68 1.71 1j3sA17 LYS 22 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1j3sA17 LYS 22 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1j3sA17 GLY 23 H 0.02 -0.04 0.14 -0.55 8.43 8.01 1j3sA17 GLY 23 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 1j3sA17 GLY 23 HA3 -0.01 0.16 0.49 -0.51 4.01 4.15 1j3sA17 GLY 24 H 0.00 0.12 0.12 -0.55 8.43 8.13 1j3sA17 GLY 24 HA2 -0.05 -0.00 0.31 -0.51 4.01 3.76 1j3sA17 GLY 24 HA3 -0.08 0.14 0.44 -0.51 4.01 3.99 1j3sA17 LYS 25 H -0.05 -0.17 -0.35 -0.55 8.42 7.30 1j3sA17 LYS 25 HA -0.23 0.20 0.77 -0.75 4.32 4.32 1j3sA17 LYS 25 HB2 -0.03 0.07 -0.09 -0.04 1.87 1.77 1j3sA17 LYS 25 HB3 -0.00 -0.06 0.00 -0.04 1.79 1.69 1j3sA17 LYS 25 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.34 1j3sA17 LYS 25 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.44 1j3sA17 LYS 25 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.54 1j3sA17 LYS 25 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1j3sA17 LYS 25 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1j3sA17 LYS 25 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1j3sA17 HIS 26 H -0.09 0.26 0.06 -0.55 8.41 8.09 1j3sA17 HIS 26 HA 0.08 0.12 0.89 -0.75 4.63 4.97 1j3sA17 HIS 26 HB2 0.33 0.23 -0.13 -0.04 3.26 3.64 1j3sA17 HIS 26 HB3 0.21 -0.22 0.05 -0.04 3.20 3.20 1j3sA17 HIS 26 HD2 0.39 -0.21 0.02 -0.04 6.97 7.13 1j3sA17 HIS 26 HE1 0.13 0.02 0.05 -0.04 7.75 7.90 1j3sA17 LYS 27 H 0.09 0.12 -0.01 -0.55 8.42 8.06 1j3sA17 LYS 27 HA 0.03 0.08 0.48 -0.75 4.32 4.15 1j3sA17 LYS 27 HB2 0.03 -0.02 0.18 -0.04 1.87 2.02 1j3sA17 LYS 27 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1j3sA17 LYS 27 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.38 1j3sA17 LYS 27 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1j3sA17 LYS 27 HD2 0.01 0.01 0.00 -0.04 1.69 1.66 1j3sA17 LYS 27 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1j3sA17 LYS 27 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1j3sA17 LYS 27 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1j3sA17 THR 28 H 0.01 0.06 0.06 -0.55 8.28 7.85 1j3sA17 THR 28 HA -0.07 0.20 0.83 -0.75 4.39 4.60 1j3sA17 THR 28 HB -0.02 -0.11 0.23 -0.04 4.32 4.38 1j3sA17 THR 28 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 1j3sA17 GLY 29 H -0.08 -0.09 0.31 -0.55 8.43 8.02 1j3sA17 GLY 29 HA2 -0.14 -0.01 0.43 -0.51 4.01 3.78 1j3sA17 GLY 29 HA3 -0.65 -0.11 0.16 -0.51 4.01 2.90 1j3sA17 PRO 30 HA 0.19 0.10 0.35 -0.51 4.44 4.56 1j3sA17 PRO 30 HB2 -0.20 0.05 -0.14 -0.04 2.28 1.95 1j3sA17 PRO 30 HB3 -2.05 -0.01 0.05 -0.04 2.02 -0.04 1j3sA17 PRO 30 HG2 -0.07 0.04 0.01 -0.04 2.03 1.96 1j3sA17 PRO 30 HG3 -0.72 -0.03 0.05 -0.04 2.03 1.29 1j3sA17 PRO 30 HD2 -0.59 0.05 0.15 -0.04 3.68 3.26 1j3sA17 PRO 30 HD3 -0.31 0.14 0.17 -0.04 3.65 3.61 1j3sA17 ASN 31 H 0.57 0.13 -0.01 -0.55 8.53 8.68 1j3sA17 ASN 31 HA 0.18 0.06 0.19 -0.75 4.76 4.44 1j3sA17 ASN 31 HB2 0.00 0.10 -0.42 -0.04 2.88 2.52 1j3sA17 ASN 31 HB3 0.15 0.01 0.03 -0.04 2.79 2.93 1j3sA17 ASN 31 HD21 0.11 0.27 -0.11 -0.04 7.03 7.27 1j3sA17 ASN 31 HD22 0.14 -0.05 -0.11 -0.04 7.74 7.67 1j3sA17 LEU 32 H 0.27 0.19 0.04 -0.55 8.37 8.33 1j3sA17 LEU 32 HA 0.16 0.06 0.45 -0.75 4.35 4.26 1j3sA17 LEU 32 HB2 0.28 0.02 0.13 -0.04 1.64 2.02 1j3sA17 LEU 32 HB3 0.06 0.02 0.16 -0.04 1.64 1.85 1j3sA17 LEU 32 HG -0.04 -0.01 -0.03 -0.04 1.64 1.52 1j3sA17 LEU 32 HD13 0.17 0.03 -0.23 -0.04 0.93 0.87 1j3sA17 LEU 32 HD23 -0.53 -0.01 -0.01 -0.04 0.89 0.30 1j3sA17 HIS 33 H 0.20 0.43 -0.04 -0.55 8.41 8.46 1j3sA17 HIS 33 HA -0.02 0.23 0.74 -0.75 4.63 4.82 1j3sA17 HIS 33 HB2 0.02 -0.09 -0.07 -0.04 3.26 3.07 1j3sA17 HIS 33 HB3 0.03 -0.05 0.11 -0.04 3.20 3.25 1j3sA17 HIS 33 HD2 -0.02 -0.07 -0.12 -0.04 6.97 6.73 1j3sA17 HIS 33 HE1 -0.02 0.03 -0.09 -0.04 7.75 7.63 1j3sA17 GLY 34 H 0.27 0.10 0.06 -0.55 8.43 8.32 1j3sA17 GLY 34 HA2 0.12 0.29 0.86 -0.51 4.01 4.77 1j3sA17 GLY 34 HA3 0.22 0.05 0.33 -0.51 4.01 4.10 1j3sA17 LEU 35 H 0.17 0.04 -0.52 -0.55 8.37 7.51 1j3sA17 LEU 35 HA 0.17 0.08 0.27 -0.75 4.35 4.12 1j3sA17 LEU 35 HB2 0.08 -0.11 -0.00 -0.04 1.64 1.57 1j3sA17 LEU 35 HB3 0.13 0.04 -0.11 -0.04 1.64 1.66 1j3sA17 LEU 35 HG -0.03 0.05 -0.09 -0.04 1.64 1.54 1j3sA17 LEU 35 HD13 0.02 0.03 0.01 -0.04 0.93 0.94 1j3sA17 LEU 35 HD23 -0.40 -0.03 -0.08 -0.04 0.89 0.35 1j3sA17 PHE 36 H 0.45 -0.01 -0.68 -0.55 8.34 7.55 1j3sA17 PHE 36 HA 0.09 0.12 0.51 -0.75 4.62 4.58 1j3sA17 PHE 36 HB2 -0.01 0.11 0.08 -0.04 3.15 3.29 1j3sA17 PHE 36 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 1j3sA17 PHE 36 HD2 -0.03 -0.10 -0.09 -0.04 7.28 7.02 1j3sA17 PHE 36 HE2 -0.07 -0.10 -0.13 -0.04 7.38 7.04 1j3sA17 PHE 36 HZ -0.06 -0.11 -0.22 -0.04 7.32 6.89 1j3sA17 GLY 37 H 0.08 0.27 0.21 -0.55 8.43 8.45 1j3sA17 GLY 37 HA2 0.07 -0.09 0.28 -0.51 4.01 3.76 1j3sA17 GLY 37 HA3 0.10 0.07 0.48 -0.51 4.01 4.15 1j3sA17 ARG 38 H 0.13 0.37 -0.35 -0.55 8.46 8.06 1j3sA17 ARG 38 HA 0.07 0.05 0.85 -0.75 4.34 4.56 1j3sA17 ARG 38 HB2 0.12 0.22 -0.28 -0.04 1.90 1.93 1j3sA17 ARG 38 HB3 0.17 -0.04 -0.04 -0.04 1.80 1.84 1j3sA17 ARG 38 HG2 0.08 -0.00 -0.07 -0.04 1.67 1.64 1j3sA17 ARG 38 HG3 0.07 -0.00 -0.01 -0.04 1.67 1.68 1j3sA17 ARG 38 HD2 0.06 -0.05 -0.12 -0.04 3.22 3.06 1j3sA17 ARG 38 HD3 0.08 -0.03 -0.11 -0.04 3.22 3.12 1j3sA17 LYS 39 H 0.04 0.09 0.06 -0.55 8.42 8.06 1j3sA17 LYS 39 HA -0.10 -0.03 0.46 -0.75 4.32 3.89 1j3sA17 LYS 39 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1j3sA17 LYS 39 HB3 -0.04 -0.02 0.22 -0.04 1.79 1.90 1j3sA17 LYS 39 HG2 -0.14 0.09 0.02 -0.04 1.46 1.39 1j3sA17 LYS 39 HG3 -0.09 -0.10 -0.00 -0.04 1.46 1.22 1j3sA17 LYS 39 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 1j3sA17 LYS 39 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1j3sA17 LYS 39 HE2 -0.05 0.05 0.03 -0.04 2.99 2.97 1j3sA17 LYS 39 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 1j3sA17 THR 40 H -0.04 0.12 0.14 -0.55 8.28 7.96 1j3sA17 THR 40 HA 0.45 0.17 0.64 -0.75 4.39 4.89 1j3sA17 THR 40 HB 0.66 -0.07 -0.01 -0.04 4.32 4.86 1j3sA17 THR 40 HG23 -0.13 0.02 -0.12 -0.04 1.22 0.94 1j3sA17 GLY 41 H 0.38 -0.00 -0.01 -0.55 8.43 8.26 1j3sA17 GLY 41 HA2 -0.07 -0.09 0.32 -0.51 4.01 3.66 1j3sA17 GLY 41 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1j3sA17 GLN 42 H -0.62 -0.12 0.09 -0.55 8.47 7.28 1j3sA17 GLN 42 HA -0.10 0.16 0.48 -0.75 4.36 4.15 1j3sA17 GLN 42 HB2 -0.04 0.00 -0.03 -0.04 2.15 2.04 1j3sA17 GLN 42 HB3 -0.04 0.18 -0.56 -0.04 2.02 1.55 1j3sA17 GLN 42 HG2 -0.10 0.02 -0.39 -0.04 2.40 1.89 1j3sA17 GLN 42 HG3 0.00 0.05 -0.19 -0.04 2.39 2.22 1j3sA17 GLN 42 HE21 -0.83 -0.04 -0.02 -0.04 6.97 6.04 1j3sA17 GLN 42 HE22 -0.15 0.06 -0.02 -0.04 7.69 7.54 1j3sA17 ALA 43 H -0.74 -0.13 0.13 -0.55 8.40 7.10 1j3sA17 ALA 43 HA -0.01 0.14 0.47 -0.75 4.34 4.19 1j3sA17 ALA 43 HB3 0.08 -0.00 0.04 -0.04 1.41 1.48 1j3sA17 PRO 44 HA 0.01 0.15 0.51 -0.51 4.44 4.61 1j3sA17 PRO 44 HB2 0.04 0.03 0.01 -0.04 2.28 2.31 1j3sA17 PRO 44 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1j3sA17 PRO 44 HG2 0.06 0.02 0.12 -0.04 2.03 2.19 1j3sA17 PRO 44 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1j3sA17 PRO 44 HD2 0.14 0.04 0.25 -0.04 3.68 4.07 1j3sA17 PRO 44 HD3 0.03 0.25 0.29 -0.04 3.65 4.18 1j3sA17 GLY 45 H 0.17 0.13 -0.05 -0.55 8.43 8.13 1j3sA17 GLY 45 HA2 0.07 0.20 0.76 -0.51 4.01 4.53 1j3sA17 GLY 45 HA3 0.15 0.01 0.38 -0.51 4.01 4.03 1j3sA17 TYR 46 H 0.11 0.39 -0.64 -0.55 8.29 7.60 1j3sA17 TYR 46 HA -0.07 0.14 0.54 -0.75 4.56 4.42 1j3sA17 TYR 46 HB2 -0.52 0.05 -0.36 -0.04 3.06 2.18 1j3sA17 TYR 46 HB3 0.18 -0.11 -0.03 -0.04 2.98 2.98 1j3sA17 TYR 46 HD2 -0.44 -0.05 -0.29 -0.04 7.15 6.33 1j3sA17 TYR 46 HE2 -0.13 0.04 -0.59 -0.04 6.85 6.13 1j3sA17 SER 47 H 0.16 0.22 0.00 -0.55 8.46 8.29 1j3sA17 SER 47 HA 0.17 0.18 0.65 -0.75 4.49 4.73 1j3sA17 SER 47 HB2 0.08 -0.00 0.14 -0.04 3.95 4.13 1j3sA17 SER 47 HB3 0.11 0.00 0.23 -0.04 3.93 4.23 1j3sA17 TYR 48 H 0.52 0.43 -0.64 -0.55 8.29 8.05 1j3sA17 TYR 48 HA -0.22 -0.01 0.24 -0.75 4.56 3.81 1j3sA17 TYR 48 HB2 -0.03 0.08 0.05 -0.04 3.06 3.12 1j3sA17 TYR 48 HB3 -0.04 -0.04 -0.10 -0.04 2.98 2.76 1j3sA17 TYR 48 HD2 -0.24 -0.11 -0.03 -0.04 7.15 6.73 1j3sA17 TYR 48 HE2 -0.29 0.09 -0.04 -0.04 6.85 6.58 1j3sA17 THR 49 H -0.03 0.07 0.11 -0.55 8.28 7.87 1j3sA17 THR 49 HA 0.07 0.18 0.44 -0.75 4.39 4.34 1j3sA17 THR 49 HB 0.04 -0.14 0.10 -0.04 4.32 4.28 1j3sA17 THR 49 HG23 0.07 0.05 0.05 -0.04 1.22 1.34 1j3sA17 ALA 50 H 0.07 0.43 0.35 -0.55 8.40 8.71 1j3sA17 ALA 50 HA 0.06 0.03 0.24 -0.75 4.34 3.91 1j3sA17 ALA 50 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1j3sA17 ALA 51 H 0.02 0.02 -0.70 -0.55 8.40 7.19 1j3sA17 ALA 51 HA -0.03 0.09 0.33 -0.75 4.34 3.98 1j3sA17 ALA 51 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 1j3sA17 ASN 52 H 0.00 0.10 -0.03 -0.55 8.53 8.06 1j3sA17 ASN 52 HA -0.08 0.02 0.31 -0.75 4.76 4.26 1j3sA17 ASN 52 HB2 0.17 0.02 0.02 -0.04 2.88 3.05 1j3sA17 ASN 52 HB3 0.44 0.00 0.02 -0.04 2.79 3.21 1j3sA17 ASN 52 HD21 0.07 0.03 0.04 -0.04 7.03 7.13 1j3sA17 ASN 52 HD22 -0.26 -0.03 0.08 -0.04 7.74 7.49 1j3sA17 LYS 53 H 0.04 0.24 -0.73 -0.55 8.42 7.42 1j3sA17 LYS 53 HA -0.04 -0.04 0.45 -0.75 4.32 3.94 1j3sA17 LYS 53 HB2 0.06 -0.15 -0.16 -0.04 1.87 1.58 1j3sA17 LYS 53 HB3 0.01 0.20 0.09 -0.04 1.79 2.05 1j3sA17 LYS 53 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 1j3sA17 LYS 53 HG3 0.00 0.17 -0.10 -0.04 1.46 1.50 1j3sA17 LYS 53 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1j3sA17 LYS 53 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1j3sA17 LYS 53 HE2 -0.02 0.10 -0.30 -0.04 2.99 2.73 1j3sA17 LYS 53 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1j3sA17 ASN 54 H -0.04 0.56 0.18 -0.55 8.53 8.69 1j3sA17 ASN 54 HA -0.06 0.01 0.45 -0.75 4.76 4.41 1j3sA17 ASN 54 HB2 -0.04 0.06 0.18 -0.04 2.88 3.03 1j3sA17 ASN 54 HB3 -0.06 -0.01 -0.01 -0.04 2.79 2.66 1j3sA17 ASN 54 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.94 1j3sA17 ASN 54 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 1j3sA17 LYS 55 H -0.13 0.39 -0.68 -0.55 8.42 7.44 1j3sA17 LYS 55 HA -0.19 0.04 0.32 -0.75 4.32 3.73 1j3sA17 LYS 55 HB2 -0.29 -0.05 -0.05 -0.04 1.87 1.44 1j3sA17 LYS 55 HB3 -0.31 0.01 -0.04 -0.04 1.79 1.41 1j3sA17 LYS 55 HG2 -0.81 -0.10 -0.06 -0.04 1.46 0.45 1j3sA17 LYS 55 HG3 -0.35 0.03 0.07 -0.04 1.46 1.17 1j3sA17 LYS 55 HD2 -0.36 -0.02 -0.08 -0.04 1.69 1.19 1j3sA17 LYS 55 HD3 -0.96 0.00 -0.16 -0.04 1.68 0.52 1j3sA17 LYS 55 HE2 -0.45 -0.07 0.00 -0.04 2.99 2.44 1j3sA17 LYS 55 HE3 -0.25 0.00 0.01 -0.04 2.99 2.71 1j3sA17 GLY 56 H -0.14 0.40 -0.70 -0.55 8.43 7.44 1j3sA17 GLY 56 HA2 -0.12 0.01 0.30 -0.51 4.01 3.69 1j3sA17 GLY 56 HA3 -0.10 0.00 0.33 -0.51 4.01 3.73 1j3sA17 ILE 57 H -0.29 0.16 -0.17 -0.55 8.25 7.40 1j3sA17 ILE 57 HA -0.19 0.19 0.87 -0.75 4.18 4.29 1j3sA17 ILE 57 HB -0.19 0.15 -0.18 -0.04 1.89 1.63 1j3sA17 ILE 57 HG12 -0.17 -0.03 -0.02 -0.04 1.49 1.22 1j3sA17 ILE 57 HG13 -0.13 0.01 -0.12 -0.04 1.21 0.93 1j3sA17 ILE 57 HG23 -1.03 0.00 -0.06 -0.04 0.93 -0.20 1j3sA17 ILE 57 HD13 -0.71 -0.00 -0.70 -0.04 0.88 -0.57 1j3sA17 ILE 58 H -0.19 0.16 0.02 -0.55 8.25 7.69 1j3sA17 ILE 58 HA -0.20 0.18 0.69 -0.75 4.18 4.09 1j3sA17 ILE 58 HB -0.08 0.07 -0.05 -0.04 1.89 1.78 1j3sA17 ILE 58 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.35 1j3sA17 ILE 58 HG13 -0.02 -0.09 -0.30 -0.04 1.21 0.76 1j3sA17 ILE 58 HG23 -0.06 -0.02 0.09 -0.04 0.93 0.91 1j3sA17 ILE 58 HD13 -0.00 0.05 -0.36 -0.04 0.88 0.53 1j3sA17 TRP 59 H -0.40 0.30 -0.08 -0.55 7.97 7.24 1j3sA17 TRP 59 HA -0.07 -0.13 0.21 -0.75 4.62 3.88 1j3sA17 TRP 59 HB2 -0.06 0.40 0.24 -0.04 3.23 3.77 1j3sA17 TRP 59 HB3 -0.15 -0.05 0.01 -0.04 3.23 3.00 1j3sA17 TRP 59 HD1 0.04 0.38 -0.18 -0.04 7.22 7.42 1j3sA17 TRP 59 HE1 0.04 -0.14 -0.10 -0.04 10.20 9.97 1j3sA17 TRP 59 HE3 -0.01 -0.06 -0.15 -0.04 7.59 7.33 1j3sA17 TRP 59 HZ2 -0.19 -0.08 -0.01 -0.04 7.44 7.12 1j3sA17 TRP 59 HZ3 0.13 -0.00 -0.10 -0.04 7.13 7.12 1j3sA17 TRP 59 HH2 -0.40 -0.02 -0.00 -0.04 7.19 6.72 1j3sA17 GLY 60 H 0.10 -0.10 0.21 -0.55 8.43 8.10 1j3sA17 GLY 60 HA2 -0.14 0.25 0.89 -0.51 4.01 4.49 1j3sA17 GLY 60 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.86 1j3sA17 GLU 61 H 0.00 0.18 0.15 -0.55 8.60 8.38 1j3sA17 GLU 61 HA 0.01 0.20 0.51 -0.75 4.29 4.25 1j3sA17 GLU 61 HB2 0.06 0.03 0.20 -0.04 2.09 2.34 1j3sA17 GLU 61 HB3 0.04 -0.00 0.09 -0.04 1.99 2.08 1j3sA17 GLU 61 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 1j3sA17 GLU 61 HG3 0.19 0.07 -0.03 -0.04 2.34 2.53 1j3sA17 ASP 62 H 0.02 0.16 0.11 -0.55 8.40 8.14 1j3sA17 ASP 62 HA 0.01 0.11 0.39 -0.75 4.63 4.39 1j3sA17 ASP 62 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 1j3sA17 ASP 62 HB3 0.00 0.07 -0.07 -0.04 2.70 2.66 1j3sA17 THR 63 H 0.01 0.03 -0.30 -0.55 8.28 7.47 1j3sA17 THR 63 HA -0.03 0.13 0.34 -0.75 4.39 4.08 1j3sA17 THR 63 HB 0.04 0.03 -0.18 -0.04 4.32 4.16 1j3sA17 THR 63 HG23 -0.05 0.02 0.01 -0.04 1.22 1.16 1j3sA17 LEU 64 H 0.09 0.25 -0.42 -0.55 8.37 7.75 1j3sA17 LEU 64 HA 0.41 0.01 0.37 -0.75 4.35 4.38 1j3sA17 LEU 64 HB2 0.01 0.36 0.12 -0.04 1.64 2.09 1j3sA17 LEU 64 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.52 1j3sA17 LEU 64 HG -0.19 -0.05 -0.03 -0.04 1.64 1.33 1j3sA17 LEU 64 HD13 -0.32 0.03 -0.10 -0.04 0.93 0.50 1j3sA17 LEU 64 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.51 1j3sA17 MET 65 H 0.02 0.39 -0.41 -0.55 8.47 7.92 1j3sA17 MET 65 HA -0.01 -0.01 0.32 -0.75 4.52 4.07 1j3sA17 MET 65 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 1j3sA17 MET 65 HB3 -0.00 0.17 0.13 -0.04 2.03 2.29 1j3sA17 MET 65 HG2 -0.00 -0.04 0.04 -0.04 2.63 2.59 1j3sA17 MET 65 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.46 1j3sA17 MET 65 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1j3sA17 GLU 66 H -0.04 0.40 -0.50 -0.55 8.60 7.92 1j3sA17 GLU 66 HA -0.05 0.07 0.54 -0.75 4.29 4.10 1j3sA17 GLU 66 HB2 -0.10 0.03 0.09 -0.04 2.09 2.07 1j3sA17 GLU 66 HB3 -0.40 0.05 0.14 -0.04 1.99 1.74 1j3sA17 GLU 66 HG2 -0.16 0.02 -0.15 -0.04 2.34 2.01 1j3sA17 GLU 66 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 1j3sA17 TYR 67 H -0.11 0.40 0.04 -0.55 8.29 8.06 1j3sA17 TYR 67 HA -0.03 0.05 0.34 -0.75 4.56 4.17 1j3sA17 TYR 67 HB2 0.28 0.02 0.10 -0.04 3.06 3.42 1j3sA17 TYR 67 HB3 0.27 0.05 0.09 -0.04 2.98 3.35 1j3sA17 TYR 67 HD2 -0.26 0.03 0.13 -0.04 7.15 7.01 1j3sA17 TYR 67 HE2 -0.06 0.00 0.13 -0.04 6.85 6.88 1j3sA17 LEU 68 H -0.05 0.31 -0.85 -0.55 8.37 7.24 1j3sA17 LEU 68 HA -0.28 0.05 0.66 -0.75 4.35 4.02 1j3sA17 LEU 68 HB2 -0.12 0.28 0.01 -0.04 1.64 1.76 1j3sA17 LEU 68 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 1j3sA17 LEU 68 HG -0.08 -0.04 0.02 -0.04 1.64 1.50 1j3sA17 LEU 68 HD13 -0.43 -0.01 -0.11 -0.04 0.93 0.33 1j3sA17 LEU 68 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 1j3sA17 GLU 69 H -0.02 0.41 -0.10 -0.55 8.60 8.34 1j3sA17 GLU 69 HA 0.01 -0.05 0.41 -0.75 4.29 3.90 1j3sA17 GLU 69 HB2 -0.00 0.24 0.29 -0.04 2.09 2.57 1j3sA17 GLU 69 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1j3sA17 GLU 69 HG2 0.01 -0.01 0.11 -0.04 2.34 2.41 1j3sA17 GLU 69 HG3 0.01 -0.08 0.08 -0.04 2.34 2.31 1j3sA17 ASN 70 H 0.02 0.24 -0.86 -0.55 8.53 7.39 1j3sA17 ASN 70 HA 0.03 0.07 0.45 -0.75 4.76 4.55 1j3sA17 ASN 70 HB2 0.04 0.16 -0.31 -0.04 2.88 2.73 1j3sA17 ASN 70 HB3 0.10 -0.05 0.04 -0.04 2.79 2.84 1j3sA17 ASN 70 HD21 0.03 0.04 -0.01 -0.04 7.03 7.05 1j3sA17 ASN 70 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 1j3sA17 PRO 71 HA 0.50 0.16 0.71 -0.51 4.44 5.30 1j3sA17 PRO 71 HB2 0.20 -0.07 0.11 -0.04 2.28 2.48 1j3sA17 PRO 71 HB3 -0.45 0.14 0.25 -0.04 2.02 1.91 1j3sA17 PRO 71 HG2 0.06 0.03 0.20 -0.04 2.03 2.27 1j3sA17 PRO 71 HG3 0.01 0.02 0.18 -0.04 2.03 2.19 1j3sA17 PRO 71 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1j3sA17 PRO 71 HD3 -0.01 0.39 0.06 -0.04 3.65 4.06 1j3sA17 LYS 72 H 0.11 0.19 0.03 -0.55 8.42 8.20 1j3sA17 LYS 72 HA 0.12 0.10 0.45 -0.75 4.32 4.24 1j3sA17 LYS 72 HB2 0.07 -0.01 0.11 -0.04 1.87 1.99 1j3sA17 LYS 72 HB3 0.06 0.02 -0.03 -0.04 1.79 1.80 1j3sA17 LYS 72 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 1j3sA17 LYS 72 HG3 0.06 0.01 0.17 -0.04 1.46 1.66 1j3sA17 LYS 72 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1j3sA17 LYS 72 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 1j3sA17 LYS 72 HE2 0.06 -0.05 0.03 -0.04 2.99 2.99 1j3sA17 LYS 72 HE3 0.05 0.07 -0.01 -0.04 2.99 3.06 1j3sA17 LYS 73 H 0.17 -0.07 -1.07 -0.55 8.42 6.90 1j3sA17 LYS 73 HA 0.09 0.17 0.68 -0.75 4.32 4.51 1j3sA17 LYS 73 HB2 0.08 -0.04 -0.08 -0.04 1.87 1.79 1j3sA17 LYS 73 HB3 0.13 0.06 -0.02 -0.04 1.79 1.92 1j3sA17 LYS 73 HG2 0.13 0.00 -0.19 -0.04 1.46 1.36 1j3sA17 LYS 73 HG3 0.11 0.03 -0.07 -0.04 1.46 1.49 1j3sA17 LYS 73 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 1j3sA17 LYS 73 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.63 1j3sA17 LYS 73 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 1j3sA17 LYS 73 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 1j3sA17 TYR 74 H 0.34 0.22 -0.02 -0.55 8.29 8.28 1j3sA17 TYR 74 HA 0.08 0.08 0.49 -0.75 4.56 4.46 1j3sA17 TYR 74 HB2 0.29 0.16 0.12 -0.04 3.06 3.59 1j3sA17 TYR 74 HB3 0.36 -0.17 0.29 -0.04 2.98 3.42 1j3sA17 TYR 74 HD2 0.05 -0.01 -0.02 -0.04 7.15 7.13 1j3sA17 TYR 74 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.63 1j3sA17 ILE 75 H 0.29 0.18 0.18 -0.55 8.25 8.35 1j3sA17 ILE 75 HA -0.13 0.18 0.56 -0.75 4.18 4.04 1j3sA17 ILE 75 HB 0.07 -0.12 0.18 -0.04 1.89 1.98 1j3sA17 ILE 75 HG12 -0.21 0.06 0.24 -0.04 1.49 1.54 1j3sA17 ILE 75 HG13 -0.62 -0.07 0.11 -0.04 1.21 0.58 1j3sA17 ILE 75 HG23 -0.06 0.02 -0.05 -0.04 0.93 0.80 1j3sA17 ILE 75 HD13 -0.17 0.00 -0.14 -0.04 0.88 0.53 1j3sA17 PRO 76 HA 0.03 0.19 0.39 -0.51 4.44 4.54 1j3sA17 PRO 76 HB2 -0.00 -0.01 0.18 -0.04 2.28 2.40 1j3sA17 PRO 76 HB3 -0.01 0.09 0.06 -0.04 2.02 2.13 1j3sA17 PRO 76 HG2 -0.04 -0.04 0.10 -0.04 2.03 2.01 1j3sA17 PRO 76 HG3 -0.05 0.09 0.08 -0.04 2.03 2.10 1j3sA17 PRO 76 HD2 -0.08 -0.08 0.10 -0.04 3.68 3.58 1j3sA17 PRO 76 HD3 -0.11 0.53 0.31 -0.04 3.65 4.34 1j3sA17 GLY 77 H 0.05 0.36 0.25 -0.55 8.43 8.54 1j3sA17 GLY 77 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1j3sA17 GLY 77 HA3 0.03 0.12 0.74 -0.51 4.01 4.39 1j3sA17 THR 78 H 0.08 0.24 0.02 -0.55 8.28 8.06 1j3sA17 THR 78 HA 0.09 -0.03 0.38 -0.75 4.39 4.08 1j3sA17 THR 78 HB 0.19 0.04 0.17 -0.04 4.32 4.68 1j3sA17 THR 78 HG23 0.20 -0.01 -0.22 -0.04 1.22 1.14 1j3sA17 LYS 79 H 0.10 0.05 0.16 -0.55 8.42 8.17 1j3sA17 LYS 79 HA 0.06 0.29 0.81 -0.75 4.32 4.72 1j3sA17 LYS 79 HB2 0.04 0.02 0.15 -0.04 1.87 2.05 1j3sA17 LYS 79 HB3 0.05 0.09 -0.04 -0.04 1.79 1.86 1j3sA17 LYS 79 HG2 0.06 0.02 -0.00 -0.04 1.46 1.50 1j3sA17 LYS 79 HG3 0.07 -0.08 -0.20 -0.04 1.46 1.21 1j3sA17 LYS 79 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.61 1j3sA17 LYS 79 HD3 0.03 -0.02 0.07 -0.04 1.68 1.73 1j3sA17 LYS 79 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1j3sA17 LYS 79 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 1j3sA17 MET 80 H 0.12 0.02 -0.06 -0.55 8.47 8.00 1j3sA17 MET 80 HA 0.09 0.04 0.43 -0.75 4.52 4.32 1j3sA17 MET 80 HB2 0.11 0.01 0.21 -0.04 2.15 2.43 1j3sA17 MET 80 HB3 0.12 -0.06 0.09 -0.04 2.03 2.14 1j3sA17 MET 80 HG2 0.11 0.00 0.08 -0.04 2.63 2.78 1j3sA17 MET 80 HG3 0.21 -0.01 0.11 -0.04 2.56 2.83 1j3sA17 MET 80 HE3 -0.02 0.00 0.05 -0.04 2.10 2.09 1j3sA17 ILE 81 H 0.07 0.17 0.21 -0.55 8.25 8.15 1j3sA17 ILE 81 HA 0.04 0.17 0.61 -0.75 4.18 4.24 1j3sA17 ILE 81 HB 0.04 -0.03 0.20 -0.04 1.89 2.05 1j3sA17 ILE 81 HG12 0.02 -0.01 0.05 -0.04 1.49 1.51 1j3sA17 ILE 81 HG13 0.04 0.19 -0.00 -0.04 1.21 1.40 1j3sA17 ILE 81 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 1j3sA17 ILE 81 HD13 0.03 -0.04 0.09 -0.04 0.88 0.92 1j3sA17 PHE 82 H 0.15 0.13 -0.83 -0.55 8.34 7.23 1j3sA17 PHE 82 HA -0.04 0.24 0.80 -0.75 4.62 4.87 1j3sA17 PHE 82 HB2 -0.04 0.00 -0.02 -0.04 3.15 3.05 1j3sA17 PHE 82 HB3 -0.06 -0.09 0.03 -0.04 3.06 2.90 1j3sA17 PHE 82 HD2 -0.10 0.05 -0.00 -0.04 7.28 7.19 1j3sA17 PHE 82 HE2 -0.10 0.05 -0.05 -0.04 7.38 7.24 1j3sA17 PHE 82 HZ -0.08 -0.05 -0.11 -0.04 7.32 7.04 1j3sA17 VAL 83 H -0.01 0.00 0.06 -0.55 8.24 7.75 1j3sA17 VAL 83 HA -0.40 -0.02 0.40 -0.75 4.13 3.35 1j3sA17 VAL 83 HB -0.10 0.04 0.06 -0.04 2.12 2.08 1j3sA17 VAL 83 HG13 -0.01 -0.00 0.15 -0.04 0.97 1.06 1j3sA17 VAL 83 HG23 -0.04 0.01 0.06 -0.04 0.95 0.95 1j3sA17 GLY 84 H -0.59 -0.05 0.23 -0.55 8.43 7.47 1j3sA17 GLY 84 HA2 -0.18 0.04 0.44 -0.51 4.01 3.80 1j3sA17 GLY 84 HA3 -0.26 0.12 0.46 -0.51 4.01 3.81 1j3sA17 ILE 85 H -0.24 0.16 0.27 -0.55 8.25 7.89 1j3sA17 ILE 85 HA -0.08 0.15 0.69 -0.75 4.18 4.18 1j3sA17 ILE 85 HB -0.05 0.01 -0.03 -0.04 1.89 1.78 1j3sA17 ILE 85 HG12 -0.12 0.37 -0.28 -0.04 1.49 1.41 1j3sA17 ILE 85 HG13 -0.41 -0.13 -0.50 -0.04 1.21 0.13 1j3sA17 ILE 85 HG23 -0.01 -0.08 0.13 -0.04 0.93 0.94 1j3sA17 ILE 85 HD13 0.12 0.00 -0.06 -0.04 0.88 0.90 1j3sA17 LYS 86 H -0.03 0.06 0.15 -0.55 8.42 8.06 1j3sA17 LYS 86 HA -0.01 0.17 0.52 -0.75 4.32 4.24 1j3sA17 LYS 86 HB2 -0.01 -0.00 0.22 -0.04 1.87 2.03 1j3sA17 LYS 86 HB3 -0.03 0.19 -0.05 -0.04 1.79 1.86 1j3sA17 LYS 86 HG2 -0.03 0.05 -0.19 -0.04 1.46 1.25 1j3sA17 LYS 86 HG3 -0.02 -0.07 -0.11 -0.04 1.46 1.22 1j3sA17 LYS 86 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1j3sA17 LYS 86 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 1j3sA17 LYS 86 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1j3sA17 LYS 86 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1j3sA17 LYS 87 H -0.00 0.07 0.19 -0.55 8.42 8.12 1j3sA17 LYS 87 HA 0.00 0.28 0.96 -0.75 4.32 4.81 1j3sA17 LYS 87 HB2 -0.00 0.10 0.09 -0.04 1.87 2.02 1j3sA17 LYS 87 HB3 0.01 -0.13 0.12 -0.04 1.79 1.75 1j3sA17 LYS 87 HG2 0.01 -0.32 0.08 -0.04 1.46 1.19 1j3sA17 LYS 87 HG3 0.00 0.09 0.19 -0.04 1.46 1.70 1j3sA17 LYS 87 HD2 -0.00 0.09 0.04 -0.04 1.69 1.78 1j3sA17 LYS 87 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1j3sA17 LYS 87 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1j3sA17 LYS 87 HE3 0.00 -0.03 0.06 -0.04 2.99 2.98 1j3sA17 LYS 88 H 0.01 0.24 0.20 -0.55 8.42 8.32 1j3sA17 LYS 88 HA 0.01 0.15 0.53 -0.75 4.32 4.26 1j3sA17 LYS 88 HB2 0.01 -0.00 0.18 -0.04 1.87 2.01 1j3sA17 LYS 88 HB3 0.01 0.05 -0.01 -0.04 1.79 1.81 1j3sA17 LYS 88 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1j3sA17 LYS 88 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 1j3sA17 LYS 88 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 1j3sA17 LYS 88 HD3 0.01 -0.04 0.08 -0.04 1.68 1.68 1j3sA17 LYS 88 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1j3sA17 LYS 88 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1j3sA17 GLU 89 H 0.01 0.09 -0.01 -0.55 8.60 8.14 1j3sA17 GLU 89 HA 0.02 0.14 0.40 -0.75 4.29 4.10 1j3sA17 GLU 89 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 1j3sA17 GLU 89 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1j3sA17 GLU 89 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1j3sA17 GLU 89 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1j3sA17 GLU 90 H 0.02 0.00 -0.52 -0.55 8.60 7.55 1j3sA17 GLU 90 HA 0.03 0.14 0.48 -0.75 4.29 4.18 1j3sA17 GLU 90 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 1j3sA17 GLU 90 HB3 0.05 0.08 -0.04 -0.04 1.99 2.03 1j3sA17 GLU 90 HG2 0.04 0.08 0.00 -0.04 2.34 2.42 1j3sA17 GLU 90 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1j3sA17 ARG 91 H 0.03 0.38 -0.02 -0.55 8.46 8.30 1j3sA17 ARG 91 HA 0.04 0.03 0.34 -0.75 4.34 4.00 1j3sA17 ARG 91 HB2 0.02 0.01 -0.01 -0.04 1.90 1.88 1j3sA17 ARG 91 HB3 0.03 0.05 0.08 -0.04 1.80 1.91 1j3sA17 ARG 91 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1j3sA17 ARG 91 HG3 0.02 -0.08 0.18 -0.04 1.67 1.75 1j3sA17 ARG 91 HD2 0.02 0.08 0.05 -0.04 3.22 3.33 1j3sA17 ARG 91 HD3 0.02 -0.03 -0.18 -0.04 3.22 2.99 1j3sA17 ALA 92 H 0.03 0.44 -0.37 -0.55 8.40 7.96 1j3sA17 ALA 92 HA 0.03 0.01 0.37 -0.75 4.34 3.99 1j3sA17 ALA 92 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1j3sA17 ASP 93 H 0.04 0.37 -0.32 -0.55 8.40 7.95 1j3sA17 ASP 93 HA 0.05 0.01 0.46 -0.75 4.63 4.40 1j3sA17 ASP 93 HB2 0.04 0.23 0.26 -0.04 2.71 3.20 1j3sA17 ASP 93 HB3 0.05 -0.03 -0.00 -0.04 2.70 2.67 1j3sA17 LEU 94 H 0.06 0.50 -0.23 -0.55 8.37 8.15 1j3sA17 LEU 94 HA 0.15 -0.02 0.38 -0.75 4.35 4.11 1j3sA17 LEU 94 HB2 0.04 0.15 0.15 -0.04 1.64 1.94 1j3sA17 LEU 94 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 1j3sA17 LEU 94 HG 0.05 0.16 -0.03 -0.04 1.64 1.79 1j3sA17 LEU 94 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1j3sA17 LEU 94 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1j3sA17 ILE 95 H 0.07 0.50 -0.12 -0.55 8.25 8.14 1j3sA17 ILE 95 HA 0.15 0.04 0.34 -0.75 4.18 3.95 1j3sA17 ILE 95 HB 0.07 0.08 0.01 -0.04 1.89 2.01 1j3sA17 ILE 95 HG12 0.05 0.31 0.08 -0.04 1.49 1.89 1j3sA17 ILE 95 HG13 0.05 -0.04 -0.04 -0.04 1.21 1.14 1j3sA17 ILE 95 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.97 1j3sA17 ILE 95 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1j3sA17 ALA 96 H 0.06 0.45 -0.31 -0.55 8.40 8.06 1j3sA17 ALA 96 HA 0.03 0.01 0.33 -0.75 4.34 3.95 1j3sA17 ALA 96 HB3 0.05 0.06 0.11 -0.04 1.41 1.58 1j3sA17 TYR 97 H 0.15 0.53 -0.17 -0.55 8.29 8.25 1j3sA17 TYR 97 HA -0.07 0.03 0.52 -0.75 4.56 4.29 1j3sA17 TYR 97 HB2 -0.01 -0.09 -0.04 -0.04 3.06 2.88 1j3sA17 TYR 97 HB3 0.01 0.11 0.11 -0.04 2.98 3.17 1j3sA17 TYR 97 HD2 -0.09 -0.02 0.01 -0.04 7.15 7.01 1j3sA17 TYR 97 HE2 -0.39 0.02 -0.02 -0.04 6.85 6.41 1j3sA17 LEU 98 H -0.04 0.54 -0.08 -0.55 8.37 8.25 1j3sA17 LEU 98 HA -0.67 0.01 0.41 -0.75 4.35 3.35 1j3sA17 LEU 98 HB2 0.06 0.20 0.13 -0.04 1.64 1.99 1j3sA17 LEU 98 HB3 0.21 -0.02 -0.02 -0.04 1.64 1.77 1j3sA17 LEU 98 HG 0.10 -0.04 -0.01 -0.04 1.64 1.64 1j3sA17 LEU 98 HD13 -0.35 0.00 0.07 -0.04 0.93 0.61 1j3sA17 LEU 98 HD23 -0.19 -0.04 0.00 -0.04 0.89 0.62 1j3sA17 LYS 99 H -0.21 0.21 -0.96 -0.55 8.42 6.91 1j3sA17 LYS 99 HA -0.60 0.11 0.64 -0.75 4.32 3.71 1j3sA17 LYS 99 HB2 -0.03 0.20 0.01 -0.04 1.87 2.01 1j3sA17 LYS 99 HB3 -0.08 0.03 0.01 -0.04 1.79 1.70 1j3sA17 LYS 99 HG2 -0.11 0.04 0.08 -0.04 1.46 1.43 1j3sA17 LYS 99 HG3 0.07 -0.12 -0.03 -0.04 1.46 1.33 1j3sA17 LYS 99 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1j3sA17 LYS 99 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 1j3sA17 LYS 99 HE2 -0.06 -0.03 -0.22 -0.04 2.99 2.64 1j3sA17 LYS 99 HE3 -0.09 0.31 -0.04 -0.04 2.99 3.12 1j3sA17 LYS 100 H -0.20 0.30 0.00 -0.55 8.42 7.97 1j3sA17 LYS 100 HA -0.13 0.16 0.40 -0.75 4.32 4.00 1j3sA17 LYS 100 HB2 -0.04 0.01 0.10 -0.04 1.87 1.90 1j3sA17 LYS 100 HB3 -0.04 0.00 0.13 -0.04 1.79 1.84 1j3sA17 LYS 100 HG2 -0.05 0.02 -0.12 -0.04 1.46 1.27 1j3sA17 LYS 100 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1j3sA17 LYS 100 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1j3sA17 LYS 100 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1j3sA17 LYS 100 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1j3sA17 LYS 100 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1j3sA17 ALA 101 H -0.44 0.45 -0.09 -0.55 8.40 7.77 1j3sA17 ALA 101 HA -0.22 0.05 0.48 -0.75 4.34 3.90 1j3sA17 ALA 101 HB3 -0.69 0.01 0.09 -0.04 1.41 0.78 1j3sA17 THR 102 H -0.55 0.19 -0.20 -0.55 8.28 7.17 1j3sA17 THR 102 HA -0.29 0.16 0.75 -0.75 4.39 4.25 1j3sA17 THR 102 HB -0.39 0.03 0.14 -0.04 4.32 4.05 1j3sA17 THR 102 HG23 -0.72 -0.01 -0.00 -0.04 1.22 0.45 1j3sA17 ASN 103 H -0.30 0.11 -1.01 -0.55 8.53 6.78 1j3sA17 ASN 103 HA -0.13 0.03 0.47 -0.75 4.76 4.38 1j3sA17 ASN 103 HB2 -0.56 -0.09 -0.16 -0.04 2.88 2.02 1j3sA17 ASN 103 HB3 -0.18 -0.06 0.30 -0.04 2.79 2.81 1j3sA17 ASN 103 HD21 0.08 -0.07 0.01 -0.04 7.03 7.00 1j3sA17 ASN 103 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.69 1j3sA17 GLU 104 H -0.11 0.17 -0.12 -0.55 8.60 8.00 1j3sA17 GLU 104 HA -0.07 0.22 0.78 -0.75 4.29 4.47 1j3sA17 GLU 104 HB2 -0.09 0.21 0.07 -0.04 2.09 2.24 1j3sA17 GLU 104 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.92 1j3sA17 GLU 104 HG2 -0.05 -0.05 0.10 -0.04 2.34 2.30 1j3sA17 GLU 104 HG3 -0.08 0.06 0.13 -0.04 2.34 2.41