============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 -1.477 -12.352 1.809 -99.200 -91.000 PHE 22 1.000 17.063 -2.237 -0.211 -99.200 -91.000 TYR 25 0.840 20.061 -7.117 6.357 -99.200 -91.000 PHE 36 1.000 13.115 1.173 5.201 -99.200 -91.000 HIS 45 0.900 2.920 -5.146 -5.243 -99.200 -91.000 PHE 47 1.000 1.686 1.675 3.597 -99.200 -91.000 PHE 69 1.000 24.554 10.058 4.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnjA7 GLY 1 HA2 -0.01 -0.06 0.15 -0.51 4.01 3.58 2jnjA7 GLY 1 HA3 -0.05 0.01 0.10 -0.51 4.01 3.57 2jnjA7 SER 2 H -0.01 0.10 0.05 -0.55 8.46 8.05 2jnjA7 SER 2 HA 0.07 0.03 0.54 -0.75 4.49 4.37 2jnjA7 SER 2 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 2jnjA7 SER 2 HB3 0.02 -0.10 -0.02 -0.04 3.93 3.78 2jnjA7 HIS 3 H 0.21 0.13 0.18 -0.55 8.41 8.38 2jnjA7 HIS 3 HA -0.01 0.18 0.69 -0.75 4.63 4.74 2jnjA7 HIS 3 HB2 -0.01 -0.02 0.12 -0.04 3.26 3.31 2jnjA7 HIS 3 HB3 -0.00 0.01 0.06 -0.04 3.20 3.22 2jnjA7 HIS 3 HD2 -0.01 0.22 0.11 -0.04 6.97 7.25 2jnjA7 HIS 3 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 2jnjA7 MET 4 H 0.08 -0.04 -0.13 -0.55 8.47 7.84 2jnjA7 MET 4 HA 0.02 0.02 0.29 -0.75 4.52 4.10 2jnjA7 MET 4 HB2 0.00 0.03 -0.02 -0.04 2.15 2.12 2jnjA7 MET 4 HB3 0.02 0.23 0.18 -0.04 2.03 2.42 2jnjA7 MET 4 HG2 0.04 -0.07 -0.32 -0.04 2.63 2.24 2jnjA7 MET 4 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.49 2jnjA7 MET 4 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 2jnjA7 VAL 5 H 0.00 0.16 0.03 -0.55 8.24 7.88 2jnjA7 VAL 5 HA -0.01 -0.03 0.37 -0.75 4.13 3.70 2jnjA7 VAL 5 HB -0.01 0.02 0.16 -0.04 2.12 2.25 2jnjA7 VAL 5 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2jnjA7 VAL 5 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 2jnjA7 ASN 6 H -0.03 0.17 0.21 -0.55 8.53 8.33 2jnjA7 ASN 6 HA -0.05 0.09 0.82 -0.75 4.76 4.87 2jnjA7 ASN 6 HB2 -0.06 0.10 0.07 -0.04 2.88 2.95 2jnjA7 ASN 6 HB3 -0.12 -0.07 -0.12 -0.04 2.79 2.45 2jnjA7 ASN 6 HD21 -0.03 0.32 -0.57 -0.04 7.03 6.71 2jnjA7 ASN 6 HD22 -0.03 -0.04 -0.23 -0.04 7.74 7.40 2jnjA7 VAL 7 H -0.06 0.26 0.13 -0.55 8.24 8.02 2jnjA7 VAL 7 HA -0.08 0.24 0.96 -0.75 4.13 4.50 2jnjA7 VAL 7 HB -0.03 0.02 0.01 -0.04 2.12 2.08 2jnjA7 VAL 7 HG13 -0.03 0.00 0.03 -0.04 0.97 0.93 2jnjA7 VAL 7 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 2jnjA7 LEU 8 H -0.12 0.26 0.12 -0.55 8.37 8.08 2jnjA7 LEU 8 HA -0.14 0.23 0.95 -0.75 4.35 4.65 2jnjA7 LEU 8 HB2 -0.37 0.01 -0.48 -0.04 1.64 0.76 2jnjA7 LEU 8 HB3 -0.78 -0.00 -0.14 -0.04 1.64 0.68 2jnjA7 LEU 8 HG -1.01 0.00 -0.17 -0.04 1.64 0.42 2jnjA7 LEU 8 HD13 -0.13 -0.00 0.04 -0.04 0.93 0.79 2jnjA7 LEU 8 HD23 -0.72 0.00 -0.13 -0.04 0.89 0.00 2jnjA7 LYS 9 H 0.03 0.21 0.13 -0.55 8.42 8.24 2jnjA7 LYS 9 HA 0.15 0.18 0.93 -0.75 4.32 4.83 2jnjA7 LYS 9 HB2 0.05 0.03 -0.06 -0.04 1.87 1.85 2jnjA7 LYS 9 HB3 0.08 -0.01 0.16 -0.04 1.79 1.98 2jnjA7 LYS 9 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 2jnjA7 LYS 9 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 2jnjA7 LYS 9 HD2 0.07 -0.03 -0.08 -0.04 1.69 1.61 2jnjA7 LYS 9 HD3 0.08 0.01 -0.37 -0.04 1.68 1.36 2jnjA7 LYS 9 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 2jnjA7 LYS 9 HE3 0.04 0.03 -0.00 -0.04 2.99 3.01 2jnjA7 GLY 10 H 0.20 0.32 0.15 -0.55 8.43 8.56 2jnjA7 GLY 10 HA2 0.01 -0.12 0.53 -0.51 4.01 3.92 2jnjA7 GLY 10 HA3 -0.15 0.08 0.39 -0.51 4.01 3.82 2jnjA7 VAL 11 H -0.62 0.71 0.36 -0.55 8.24 8.14 2jnjA7 VAL 11 HA -0.08 0.14 0.93 -0.75 4.13 4.35 2jnjA7 VAL 11 HB -0.21 0.13 0.03 -0.04 2.12 2.02 2jnjA7 VAL 11 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 2jnjA7 VAL 11 HG23 -0.08 -0.04 -0.09 -0.04 0.95 0.70 2jnjA7 LEU 12 H -0.01 0.21 0.19 -0.55 8.37 8.22 2jnjA7 LEU 12 HA 0.08 0.20 0.93 -0.75 4.35 4.81 2jnjA7 LEU 12 HB2 0.12 0.01 0.02 -0.04 1.64 1.75 2jnjA7 LEU 12 HB3 0.07 -0.01 0.18 -0.04 1.64 1.85 2jnjA7 LEU 12 HG 0.18 -0.01 -0.38 -0.04 1.64 1.40 2jnjA7 LEU 12 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 2jnjA7 LEU 12 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 2jnjA7 ILE 13 H 0.07 0.63 0.30 -0.55 8.25 8.70 2jnjA7 ILE 13 HA 0.02 0.22 1.06 -0.75 4.18 4.73 2jnjA7 ILE 13 HB -0.01 0.00 -0.14 -0.04 1.89 1.70 2jnjA7 ILE 13 HG12 -0.01 -0.05 -0.28 -0.04 1.49 1.11 2jnjA7 ILE 13 HG13 -0.01 0.07 -0.03 -0.04 1.21 1.20 2jnjA7 ILE 13 HG23 0.01 0.04 0.02 -0.04 0.93 0.96 2jnjA7 ILE 13 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2jnjA7 GLU 14 H -0.02 0.29 0.15 -0.55 8.60 8.47 2jnjA7 GLU 14 HA -0.28 0.35 0.67 -0.75 4.29 4.28 2jnjA7 GLU 14 HB2 -0.84 -0.02 -0.03 -0.04 2.09 1.15 2jnjA7 GLU 14 HB3 -0.13 0.00 0.04 -0.04 1.99 1.87 2jnjA7 GLU 14 HG2 -0.19 0.03 -0.31 -0.04 2.34 1.83 2jnjA7 GLU 14 HG3 -0.60 0.02 -0.13 -0.04 2.34 1.59 2jnjA7 CYS 15 H -0.11 0.25 -0.05 -0.55 8.50 8.05 2jnjA7 CYS 15 HA -0.04 0.15 0.63 -0.75 4.58 4.57 2jnjA7 CYS 15 HB2 -0.02 0.08 -0.28 -0.04 2.97 2.71 2jnjA7 CYS 15 HB3 -0.00 -0.17 0.10 -0.04 2.97 2.85 2jnjA7 ASP 16 H -0.01 0.22 0.16 -0.55 8.40 8.23 2jnjA7 ASP 16 HA -0.01 0.36 1.11 -0.75 4.63 5.34 2jnjA7 ASP 16 HB2 0.03 -0.04 0.13 -0.04 2.71 2.79 2jnjA7 ASP 16 HB3 0.02 -0.13 0.10 -0.04 2.70 2.65 2jnjA7 PRO 17 HA 0.02 0.22 0.68 -0.51 4.44 4.85 2jnjA7 PRO 17 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 2jnjA7 PRO 17 HB3 0.02 0.21 0.20 -0.04 2.02 2.41 2jnjA7 PRO 17 HG2 0.01 0.09 0.12 -0.04 2.03 2.20 2jnjA7 PRO 17 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 2jnjA7 PRO 17 HD2 0.01 0.07 0.28 -0.04 3.68 4.00 2jnjA7 PRO 17 HD3 -0.00 0.28 0.32 -0.04 3.65 4.20 2jnjA7 ALA 18 H 0.02 0.15 -0.08 -0.55 8.40 7.94 2jnjA7 ALA 18 HA 0.04 0.16 0.43 -0.75 4.34 4.21 2jnjA7 ALA 18 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2jnjA7 MET 19 H 0.07 0.08 -0.22 -0.55 8.47 7.85 2jnjA7 MET 19 HA 0.33 0.10 0.27 -0.75 4.52 4.47 2jnjA7 MET 19 HB2 0.36 0.05 0.03 -0.04 2.15 2.54 2jnjA7 MET 19 HB3 0.10 -0.02 0.08 -0.04 2.03 2.15 2jnjA7 MET 19 HG2 0.10 0.22 -0.13 -0.04 2.63 2.77 2jnjA7 MET 19 HG3 0.18 -0.04 -0.33 -0.04 2.56 2.33 2jnjA7 MET 19 HE3 0.01 0.05 -0.15 -0.04 2.10 1.98 2jnjA7 LYS 20 H 0.09 0.18 -0.74 -0.55 8.42 7.40 2jnjA7 LYS 20 HA 0.06 -0.01 0.19 -0.75 4.32 3.81 2jnjA7 LYS 20 HB2 0.04 0.04 0.05 -0.04 1.87 1.97 2jnjA7 LYS 20 HB3 0.05 0.19 -0.02 -0.04 1.79 1.97 2jnjA7 LYS 20 HG2 0.04 -0.01 -0.49 -0.04 1.46 0.96 2jnjA7 LYS 20 HG3 0.04 -0.09 -0.86 -0.04 1.46 0.51 2jnjA7 LYS 20 HD2 0.04 -0.09 -0.07 -0.04 1.69 1.54 2jnjA7 LYS 20 HD3 0.05 0.01 -0.10 -0.04 1.68 1.59 2jnjA7 LYS 20 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.85 2jnjA7 LYS 20 HE3 0.04 -0.09 -0.08 -0.04 2.99 2.83 2jnjA7 GLN 21 H 0.09 0.38 -0.31 -0.55 8.47 8.09 2jnjA7 GLN 21 HA 0.07 0.03 0.44 -0.75 4.36 4.15 2jnjA7 GLN 21 HB2 0.08 0.21 0.18 -0.04 2.15 2.59 2jnjA7 GLN 21 HB3 0.06 -0.03 0.07 -0.04 2.02 2.07 2jnjA7 GLN 21 HG2 0.05 0.10 0.12 -0.04 2.40 2.64 2jnjA7 GLN 21 HG3 0.04 -0.01 0.08 -0.04 2.39 2.46 2jnjA7 GLN 21 HE21 0.04 0.08 0.03 -0.04 6.97 7.08 2jnjA7 GLN 21 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 2jnjA7 PHE 22 H 0.25 0.31 -0.27 -0.55 8.34 8.08 2jnjA7 PHE 22 HA 0.14 0.04 0.43 -0.75 4.62 4.47 2jnjA7 PHE 22 HB2 0.06 0.00 0.05 -0.04 3.15 3.23 2jnjA7 PHE 22 HB3 0.05 -0.00 0.14 -0.04 3.06 3.21 2jnjA7 PHE 22 HD2 0.08 -0.03 0.04 -0.04 7.28 7.33 2jnjA7 PHE 22 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 2jnjA7 PHE 22 HZ -0.03 -0.00 -0.10 -0.04 7.32 7.14 2jnjA7 LEU 23 H -0.08 0.57 -0.20 -0.55 8.37 8.12 2jnjA7 LEU 23 HA -0.29 -0.01 0.36 -0.75 4.35 3.66 2jnjA7 LEU 23 HB2 0.00 0.14 0.11 -0.04 1.64 1.85 2jnjA7 LEU 23 HB3 0.13 -0.10 -0.06 -0.04 1.64 1.58 2jnjA7 LEU 23 HG 0.05 -0.06 -0.09 -0.04 1.64 1.50 2jnjA7 LEU 23 HD13 -0.36 -0.01 -0.09 -0.04 0.93 0.43 2jnjA7 LEU 23 HD23 0.04 0.10 -0.18 -0.04 0.89 0.81 2jnjA7 LEU 24 H 0.01 0.48 -0.12 -0.55 8.37 8.19 2jnjA7 LEU 24 HA -0.11 0.05 0.51 -0.75 4.35 4.04 2jnjA7 LEU 24 HB2 -0.01 0.03 0.04 -0.04 1.64 1.65 2jnjA7 LEU 24 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 2jnjA7 LEU 24 HG 0.03 0.24 0.18 -0.04 1.64 2.05 2jnjA7 LEU 24 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 2jnjA7 LEU 24 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2jnjA7 TYR 25 H 0.15 0.55 -0.13 -0.55 8.29 8.30 2jnjA7 TYR 25 HA 0.00 0.05 0.46 -0.75 4.56 4.32 2jnjA7 TYR 25 HB2 0.04 0.01 0.10 -0.04 3.06 3.18 2jnjA7 TYR 25 HB3 0.08 0.06 0.15 -0.04 2.98 3.23 2jnjA7 TYR 25 HD2 0.08 0.01 -0.04 -0.04 7.15 7.15 2jnjA7 TYR 25 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 2jnjA7 LEU 26 H 0.09 0.65 -0.18 -0.55 8.37 8.38 2jnjA7 LEU 26 HA -0.07 0.01 0.38 -0.75 4.35 3.92 2jnjA7 LEU 26 HB2 0.11 0.18 0.14 -0.04 1.64 2.03 2jnjA7 LEU 26 HB3 0.19 0.05 0.12 -0.04 1.64 1.96 2jnjA7 LEU 26 HG 0.15 0.02 -0.04 -0.04 1.64 1.73 2jnjA7 LEU 26 HD13 0.22 -0.05 -0.04 -0.04 0.93 1.02 2jnjA7 LEU 26 HD23 0.23 0.01 0.00 -0.04 0.89 1.09 2jnjA7 ASP 27 H -0.13 0.66 -0.07 -0.55 8.40 8.31 2jnjA7 ASP 27 HA -0.49 -0.03 0.40 -0.75 4.63 3.75 2jnjA7 ASP 27 HB2 -1.05 -0.06 0.18 -0.04 2.71 1.74 2jnjA7 ASP 27 HB3 -0.34 0.13 0.20 -0.04 2.70 2.66 2jnjA7 GLU 28 H -0.17 0.48 -0.16 -0.55 8.60 8.20 2jnjA7 GLU 28 HA -0.12 0.09 0.55 -0.75 4.29 4.06 2jnjA7 GLU 28 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.01 2jnjA7 GLU 28 HB3 -0.09 -0.04 0.11 -0.04 1.99 1.93 2jnjA7 GLU 28 HG2 -0.12 0.26 0.29 -0.04 2.34 2.73 2jnjA7 GLU 28 HG3 -0.16 0.02 0.03 -0.04 2.34 2.18 2jnjA7 SER 29 H -0.27 0.47 -0.08 -0.55 8.46 8.04 2jnjA7 SER 29 HA -0.16 0.07 0.50 -0.75 4.49 4.14 2jnjA7 SER 29 HB2 -0.36 -0.08 0.12 -0.04 3.95 3.58 2jnjA7 SER 29 HB3 -0.25 -0.05 0.06 -0.04 3.93 3.65 2jnjA7 ASN 30 H -0.10 0.55 -0.15 -0.55 8.53 8.28 2jnjA7 ASN 30 HA 0.01 -0.02 0.39 -0.75 4.76 4.38 2jnjA7 ASN 30 HB2 -0.05 0.17 -0.12 -0.04 2.88 2.84 2jnjA7 ASN 30 HB3 -0.04 0.21 -0.03 -0.04 2.79 2.90 2jnjA7 ASN 30 HD21 -0.02 0.28 0.07 -0.04 7.03 7.32 2jnjA7 ASN 30 HD22 0.01 -0.10 -0.12 -0.04 7.74 7.49 2jnjA7 ALA 31 H 0.02 0.23 0.06 -0.55 8.40 8.16 2jnjA7 ALA 31 HA 0.00 0.16 0.62 -0.75 4.34 4.37 2jnjA7 ALA 31 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2jnjA7 LEU 32 H 0.10 0.06 -0.18 -0.55 8.37 7.80 2jnjA7 LEU 32 HA 0.05 0.18 0.44 -0.75 4.35 4.26 2jnjA7 LEU 32 HB2 0.15 -0.05 -0.10 -0.04 1.64 1.60 2jnjA7 LEU 32 HB3 0.05 0.02 -0.03 -0.04 1.64 1.65 2jnjA7 LEU 32 HG 0.06 -0.07 -0.15 -0.04 1.64 1.45 2jnjA7 LEU 32 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.54 2jnjA7 LEU 32 HD23 0.06 0.03 -0.07 -0.04 0.89 0.86 2jnjA7 GLY 33 H 0.04 0.20 -0.65 -0.55 8.43 7.47 2jnjA7 GLY 33 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 2jnjA7 GLY 33 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 2jnjA7 LYS 34 H 0.10 0.11 -0.14 -0.55 8.42 7.93 2jnjA7 LYS 34 HA 0.08 0.20 0.77 -0.75 4.32 4.61 2jnjA7 LYS 34 HB2 0.11 0.21 -0.42 -0.04 1.87 1.73 2jnjA7 LYS 34 HB3 0.34 -0.11 -0.28 -0.04 1.79 1.71 2jnjA7 LYS 34 HG2 0.09 -0.03 -0.08 -0.04 1.46 1.39 2jnjA7 LYS 34 HG3 0.17 -0.06 -0.07 -0.04 1.46 1.46 2jnjA7 LYS 34 HD2 0.05 -0.08 0.04 -0.04 1.69 1.66 2jnjA7 LYS 34 HD3 0.06 0.07 0.11 -0.04 1.68 1.88 2jnjA7 LYS 34 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.88 2jnjA7 LYS 34 HE3 0.04 -0.05 0.02 -0.04 2.99 2.96 2jnjA7 LYS 35 H 0.11 0.25 0.07 -0.55 8.42 8.29 2jnjA7 LYS 35 HA -0.19 0.13 0.77 -0.75 4.32 4.28 2jnjA7 LYS 35 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 2jnjA7 LYS 35 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.68 2jnjA7 LYS 35 HG2 -0.02 -0.01 -0.43 -0.04 1.46 0.97 2jnjA7 LYS 35 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.32 2jnjA7 LYS 35 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 2jnjA7 LYS 35 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.51 2jnjA7 LYS 35 HE2 -0.20 -0.20 0.18 -0.04 2.99 2.74 2jnjA7 LYS 35 HE3 -0.09 0.17 0.09 -0.04 2.99 3.13 2jnjA7 PHE 36 H -0.59 0.14 0.06 -0.55 8.34 7.40 2jnjA7 PHE 36 HA -0.02 0.20 1.12 -0.75 4.62 5.16 2jnjA7 PHE 36 HB2 -0.06 -0.03 -0.08 -0.04 3.15 2.94 2jnjA7 PHE 36 HB3 -0.04 0.06 -0.21 -0.04 3.06 2.83 2jnjA7 PHE 36 HD2 -0.06 -0.03 -0.27 -0.04 7.28 6.88 2jnjA7 PHE 36 HE2 -0.14 -0.01 -0.07 -0.04 7.38 7.12 2jnjA7 PHE 36 HZ -0.15 -0.04 -0.13 -0.04 7.32 6.96 2jnjA7 ILE 37 H -0.64 0.06 0.10 -0.55 8.25 7.22 2jnjA7 ILE 37 HA 0.07 0.42 0.89 -0.75 4.18 4.80 2jnjA7 ILE 37 HB 0.08 -0.04 -0.07 -0.04 1.89 1.82 2jnjA7 ILE 37 HG12 0.05 0.07 -0.22 -0.04 1.49 1.34 2jnjA7 ILE 37 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.01 2jnjA7 ILE 37 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.44 2jnjA7 ILE 37 HD13 -0.04 0.01 -0.42 -0.04 0.88 0.40 2jnjA7 ILE 38 H 0.17 0.61 0.36 -0.55 8.25 8.84 2jnjA7 ILE 38 HA 0.02 0.15 0.74 -0.75 4.18 4.34 2jnjA7 ILE 38 HB 0.29 -0.06 0.12 -0.04 1.89 2.20 2jnjA7 ILE 38 HG12 0.15 -0.02 -0.04 -0.04 1.49 1.54 2jnjA7 ILE 38 HG13 0.08 0.03 -0.07 -0.04 1.21 1.21 2jnjA7 ILE 38 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2jnjA7 ILE 38 HD13 0.27 0.02 -0.09 -0.04 0.88 1.04 2jnjA7 GLN 39 H 0.14 0.16 0.19 -0.55 8.47 8.42 2jnjA7 GLN 39 HA 0.01 0.23 0.90 -0.75 4.36 4.75 2jnjA7 GLN 39 HB2 -0.02 0.11 -0.05 -0.04 2.15 2.15 2jnjA7 GLN 39 HB3 -0.03 0.08 -0.16 -0.04 2.02 1.86 2jnjA7 GLN 39 HG2 -0.10 -0.05 -0.07 -0.04 2.40 2.14 2jnjA7 GLN 39 HG3 0.04 -0.10 -0.10 -0.04 2.39 2.19 2jnjA7 GLN 39 HE21 -0.16 0.10 -0.11 -0.04 6.97 6.75 2jnjA7 GLN 39 HE22 -0.36 -0.07 -0.14 -0.04 7.69 7.07 2jnjA7 ASP 40 H 0.01 0.23 0.14 -0.55 8.40 8.23 2jnjA7 ASP 40 HA 0.05 0.19 1.10 -0.75 4.63 5.21 2jnjA7 ASP 40 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 2jnjA7 ASP 40 HB3 0.03 0.04 0.07 -0.04 2.70 2.79 2jnjA7 ILE 41 H 0.06 0.79 0.19 -0.55 8.25 8.74 2jnjA7 ILE 41 HA -0.11 0.20 0.96 -0.75 4.18 4.47 2jnjA7 ILE 41 HB -0.06 0.01 -0.02 -0.04 1.89 1.79 2jnjA7 ILE 41 HG12 0.09 0.03 -0.33 -0.04 1.49 1.23 2jnjA7 ILE 41 HG13 0.15 -0.12 -0.44 -0.04 1.21 0.76 2jnjA7 ILE 41 HG23 -0.08 0.02 -0.12 -0.04 0.93 0.71 2jnjA7 ILE 41 HD13 0.12 0.02 -0.26 -0.04 0.88 0.71 2jnjA7 ASP 42 H -0.13 0.30 0.09 -0.55 8.40 8.12 2jnjA7 ASP 42 HA 0.01 0.12 0.30 -0.75 4.63 4.31 2jnjA7 ASP 42 HB2 -0.03 0.04 -0.09 -0.04 2.71 2.58 2jnjA7 ASP 42 HB3 0.17 0.11 -0.04 -0.04 2.70 2.90 2jnjA7 ASP 43 H 0.03 0.05 -0.56 -0.55 8.40 7.37 2jnjA7 ASP 43 HA 0.05 0.01 0.18 -0.75 4.63 4.12 2jnjA7 ASP 43 HB2 0.05 -0.03 -0.14 -0.04 2.71 2.54 2jnjA7 ASP 43 HB3 0.04 0.11 0.13 -0.04 2.70 2.94 2jnjA7 THR 44 H 0.10 -0.01 -0.59 -0.55 8.28 7.24 2jnjA7 THR 44 HA 0.00 0.09 0.63 -0.75 4.39 4.36 2jnjA7 THR 44 HB 0.01 0.03 -0.07 -0.04 4.32 4.24 2jnjA7 THR 44 HG23 -0.08 -0.07 -0.09 -0.04 1.22 0.94 2jnjA7 HIS 45 H 0.18 0.23 0.27 -0.55 8.41 8.54 2jnjA7 HIS 45 HA 0.03 0.58 1.28 -0.75 4.63 5.77 2jnjA7 HIS 45 HB2 0.01 0.14 0.19 -0.04 3.26 3.56 2jnjA7 HIS 45 HB3 0.03 -0.05 0.03 -0.04 3.20 3.18 2jnjA7 HIS 45 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.83 2jnjA7 HIS 45 HE1 0.02 0.01 -0.09 -0.04 7.75 7.65 2jnjA7 VAL 46 H 0.10 0.55 0.38 -0.55 8.24 8.72 2jnjA7 VAL 46 HA 0.10 0.17 0.94 -0.75 4.13 4.59 2jnjA7 VAL 46 HB 0.05 0.00 -0.01 -0.04 2.12 2.12 2jnjA7 VAL 46 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 2jnjA7 VAL 46 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 2jnjA7 PHE 47 H 0.19 0.55 0.30 -0.55 8.34 8.84 2jnjA7 PHE 47 HA 0.03 0.39 1.23 -0.75 4.62 5.52 2jnjA7 PHE 47 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2jnjA7 PHE 47 HB3 0.01 -0.16 0.21 -0.04 3.06 3.08 2jnjA7 PHE 47 HD2 0.01 -0.06 -0.21 -0.04 7.28 6.98 2jnjA7 PHE 47 HE2 0.01 0.00 -0.35 -0.04 7.38 7.00 2jnjA7 PHE 47 HZ 0.01 0.26 -0.95 -0.04 7.32 6.59 2jnjA7 VAL 48 H -0.57 0.69 0.28 -0.55 8.24 8.09 2jnjA7 VAL 48 HA -0.08 0.50 0.88 -0.75 4.13 4.68 2jnjA7 VAL 48 HB 0.06 -0.01 -0.28 -0.04 2.12 1.84 2jnjA7 VAL 48 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 2jnjA7 VAL 48 HG23 0.01 0.04 -0.09 -0.04 0.95 0.88 2jnjA7 ILE 49 H -0.06 0.29 0.21 -0.55 8.25 8.13 2jnjA7 ILE 49 HA -0.25 0.04 0.85 -0.75 4.18 4.07 2jnjA7 ILE 49 HB 0.08 0.11 0.17 -0.04 1.89 2.21 2jnjA7 ILE 49 HG12 0.01 -0.28 0.16 -0.04 1.49 1.34 2jnjA7 ILE 49 HG13 0.08 0.22 0.26 -0.04 1.21 1.73 2jnjA7 ILE 49 HG23 0.02 -0.02 0.04 -0.04 0.93 0.94 2jnjA7 ILE 49 HD13 0.05 0.03 0.07 -0.04 0.88 0.99 2jnjA7 ALA 50 H -0.06 0.19 0.23 -0.55 8.40 8.22 2jnjA7 ALA 50 HA -0.07 0.09 0.19 -0.75 4.34 3.81 2jnjA7 ALA 50 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 2jnjA7 GLU 51 H -0.01 0.07 -0.19 -0.55 8.60 7.92 2jnjA7 GLU 51 HA -0.01 0.10 0.24 -0.75 4.29 3.88 2jnjA7 GLU 51 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 2jnjA7 GLU 51 HB3 0.01 0.07 0.08 -0.04 1.99 2.11 2jnjA7 GLU 51 HG2 0.01 -0.09 0.08 -0.04 2.34 2.30 2jnjA7 GLU 51 HG3 0.01 0.08 0.04 -0.04 2.34 2.43 2jnjA7 LEU 52 H -0.01 0.22 -0.31 -0.55 8.37 7.73 2jnjA7 LEU 52 HA -0.00 0.26 1.02 -0.75 4.35 4.88 2jnjA7 LEU 52 HB2 0.03 -0.01 0.16 -0.04 1.64 1.77 2jnjA7 LEU 52 HB3 0.02 0.07 -0.04 -0.04 1.64 1.65 2jnjA7 LEU 52 HG 0.03 -0.11 0.03 -0.04 1.64 1.55 2jnjA7 LEU 52 HD13 0.09 0.01 -0.08 -0.04 0.93 0.90 2jnjA7 LEU 52 HD23 0.05 0.02 0.07 -0.04 0.89 1.00 2jnjA7 VAL 53 H -0.03 0.41 -0.20 -0.55 8.24 7.87 2jnjA7 VAL 53 HA -0.07 0.06 0.47 -0.75 4.13 3.84 2jnjA7 VAL 53 HB -0.07 0.11 -0.06 -0.04 2.12 2.06 2jnjA7 VAL 53 HG13 -0.04 0.10 -0.06 -0.04 0.97 0.92 2jnjA7 VAL 53 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 2jnjA7 ASN 54 H -0.03 0.24 -0.27 -0.55 8.53 7.92 2jnjA7 ASN 54 HA -0.03 0.06 0.39 -0.75 4.76 4.42 2jnjA7 ASN 54 HB2 -0.03 0.03 0.02 -0.04 2.88 2.87 2jnjA7 ASN 54 HB3 -0.02 0.06 0.08 -0.04 2.79 2.86 2jnjA7 ASN 54 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.94 2jnjA7 ASN 54 HD22 -0.01 0.06 0.01 -0.04 7.74 7.75 2jnjA7 VAL 55 H -0.04 0.27 -0.43 -0.55 8.24 7.50 2jnjA7 VAL 55 HA -0.03 0.11 0.44 -0.75 4.13 3.90 2jnjA7 VAL 55 HB -0.00 0.04 0.04 -0.04 2.12 2.16 2jnjA7 VAL 55 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2jnjA7 VAL 55 HG23 -0.06 0.13 -0.05 -0.04 0.95 0.93 2jnjA7 LEU 56 H -0.11 0.21 -0.28 -0.55 8.37 7.65 2jnjA7 LEU 56 HA -0.18 0.07 0.49 -0.75 4.35 3.98 2jnjA7 LEU 56 HB2 -0.14 0.18 0.20 -0.04 1.64 1.83 2jnjA7 LEU 56 HB3 -0.14 -0.02 -0.06 -0.04 1.64 1.38 2jnjA7 LEU 56 HG -0.36 -0.03 -0.06 -0.04 1.64 1.15 2jnjA7 LEU 56 HD13 -0.87 -0.00 -0.04 -0.04 0.93 -0.03 2jnjA7 LEU 56 HD23 -0.65 0.03 -0.10 -0.04 0.89 0.14 2jnjA7 GLN 57 H -0.06 0.57 -0.13 -0.55 8.47 8.31 2jnjA7 GLN 57 HA -0.02 0.02 0.33 -0.75 4.36 3.94 2jnjA7 GLN 57 HB2 -0.03 0.06 0.11 -0.04 2.15 2.24 2jnjA7 GLN 57 HB3 -0.03 0.07 0.05 -0.04 2.02 2.08 2jnjA7 GLN 57 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.34 2jnjA7 GLN 57 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 2jnjA7 GLN 57 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.87 2jnjA7 GLN 57 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2jnjA7 GLU 58 H -0.03 0.51 -0.17 -0.55 8.60 8.36 2jnjA7 GLU 58 HA -0.02 0.03 0.44 -0.75 4.29 3.99 2jnjA7 GLU 58 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.07 2jnjA7 GLU 58 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 2jnjA7 GLU 58 HG2 -0.03 0.18 0.23 -0.04 2.34 2.68 2jnjA7 GLU 58 HG3 -0.01 0.10 0.03 -0.04 2.34 2.42 2jnjA7 ARG 59 H -0.01 0.34 -0.41 -0.55 8.46 7.82 2jnjA7 ARG 59 HA 0.04 0.06 0.38 -0.75 4.34 4.06 2jnjA7 ARG 59 HB2 0.01 0.29 0.22 -0.04 1.90 2.38 2jnjA7 ARG 59 HB3 0.06 0.05 0.18 -0.04 1.80 2.04 2jnjA7 ARG 59 HG2 0.08 0.04 0.02 -0.04 1.67 1.77 2jnjA7 ARG 59 HG3 0.07 -0.06 -0.03 -0.04 1.67 1.61 2jnjA7 ARG 59 HD2 0.21 -0.01 -0.18 -0.04 3.22 3.20 2jnjA7 ARG 59 HD3 0.07 -0.03 -0.06 -0.04 3.22 3.16 2jnjA7 VAL 60 H 0.03 0.58 -0.15 -0.55 8.24 8.14 2jnjA7 VAL 60 HA -0.03 0.02 0.20 -0.75 4.13 3.57 2jnjA7 VAL 60 HB 0.03 0.06 0.07 -0.04 2.12 2.23 2jnjA7 VAL 60 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2jnjA7 VAL 60 HG23 0.20 0.03 -0.01 -0.04 0.95 1.13 2jnjA7 GLY 61 H -0.01 0.53 -0.10 -0.55 8.43 8.30 2jnjA7 GLY 61 HA2 -0.02 0.07 0.55 -0.51 4.01 4.11 2jnjA7 GLY 61 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 2jnjA7 GLU 62 H -0.01 0.40 0.07 -0.55 8.60 8.51 2jnjA7 GLU 62 HA -0.01 0.06 0.61 -0.75 4.29 4.19 2jnjA7 GLU 62 HB2 -0.02 0.16 0.27 -0.04 2.09 2.46 2jnjA7 GLU 62 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2jnjA7 GLU 62 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.26 2jnjA7 GLU 62 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 2jnjA7 LEU 63 H -0.00 0.36 0.11 -0.55 8.37 8.29 2jnjA7 LEU 63 HA 0.02 0.40 0.02 -0.75 4.35 4.04 2jnjA7 LEU 63 HB2 0.05 -0.07 0.16 -0.04 1.64 1.74 2jnjA7 LEU 63 HB3 0.03 0.17 0.29 -0.04 1.64 2.10 2jnjA7 LEU 63 HG 0.07 0.12 0.16 -0.04 1.64 1.95 2jnjA7 LEU 63 HD13 0.14 0.01 0.03 -0.04 0.93 1.06 2jnjA7 LEU 63 HD23 0.04 -0.02 -0.31 -0.04 0.89 0.56 2jnjA7 MET 64 H -0.02 0.32 -0.08 -0.55 8.47 8.14 2jnjA7 MET 64 HA -0.04 -0.01 0.27 -0.75 4.52 3.99 2jnjA7 MET 64 HB2 -0.09 -0.06 -0.01 -0.04 2.15 1.96 2jnjA7 MET 64 HB3 -0.12 -0.04 0.05 -0.04 2.03 1.88 2jnjA7 MET 64 HG2 -0.09 0.04 0.04 -0.04 2.63 2.59 2jnjA7 MET 64 HG3 -0.05 -0.02 -0.19 -0.04 2.56 2.27 2jnjA7 MET 64 HE3 -0.03 0.06 0.04 -0.04 2.10 2.13 2jnjA7 ASP 65 H -0.02 0.25 -0.29 -0.55 8.40 7.79 2jnjA7 ASP 65 HA -0.02 0.12 0.89 -0.75 4.63 4.86 2jnjA7 ASP 65 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.63 2jnjA7 ASP 65 HB3 -0.01 0.09 0.12 -0.04 2.70 2.85 2jnjA7 GLN 66 H -0.01 0.64 0.10 -0.55 8.47 8.66 2jnjA7 GLN 66 HA 0.00 0.13 0.88 -0.75 4.36 4.62 2jnjA7 GLN 66 HB2 0.00 -0.09 -0.01 -0.04 2.15 2.01 2jnjA7 GLN 66 HB3 -0.00 0.04 -0.14 -0.04 2.02 1.88 2jnjA7 GLN 66 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.26 2jnjA7 GLN 66 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 2jnjA7 GLN 66 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 2jnjA7 GLN 66 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2jnjA7 ASN 67 H 0.02 0.10 0.07 -0.55 8.53 8.17 2jnjA7 ASN 67 HA 0.04 -0.02 0.32 -0.75 4.76 4.35 2jnjA7 ASN 67 HB2 0.00 -0.03 -0.04 -0.04 2.88 2.77 2jnjA7 ASN 67 HB3 0.01 0.19 0.13 -0.04 2.79 3.08 2jnjA7 ASN 67 HD21 0.08 -0.00 -0.10 -0.04 7.03 6.96 2jnjA7 ASN 67 HD22 0.07 0.00 -0.09 -0.04 7.74 7.69 2jnjA7 ALA 68 H 0.05 0.06 -0.08 -0.55 8.40 7.88 2jnjA7 ALA 68 HA 0.06 0.27 0.53 -0.75 4.34 4.44 2jnjA7 ALA 68 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2jnjA7 PHE 69 H 0.19 0.67 -0.10 -0.55 8.34 8.54 2jnjA7 PHE 69 HA 0.01 0.06 0.51 -0.75 4.62 4.45 2jnjA7 PHE 69 HB2 0.00 -0.00 -0.01 -0.04 3.15 3.10 2jnjA7 PHE 69 HB3 0.00 0.01 0.15 -0.04 3.06 3.18 2jnjA7 PHE 69 HD2 0.00 -0.03 -0.04 -0.04 7.28 7.17 2jnjA7 PHE 69 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2jnjA7 PHE 69 HZ 0.00 0.00 -0.05 -0.04 7.32 7.24 2jnjA7 SER 70 H -0.09 0.36 0.17 -0.55 8.46 8.35 2jnjA7 SER 70 HA -0.08 0.11 0.77 -0.75 4.49 4.53 2jnjA7 SER 70 HB2 -0.08 0.01 0.18 -0.04 3.95 4.02 2jnjA7 SER 70 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.83 2jnjA7 LEU 71 H -0.14 0.31 0.15 -0.55 8.37 8.14 2jnjA7 LEU 71 HA -0.22 0.23 0.74 -0.75 4.35 4.34 2jnjA7 LEU 71 HB2 -0.15 0.03 0.11 -0.04 1.64 1.59 2jnjA7 LEU 71 HB3 -0.55 -0.02 -0.12 -0.04 1.64 0.91 2jnjA7 LEU 71 HG -0.03 0.16 -0.03 -0.04 1.64 1.70 2jnjA7 LEU 71 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.91 2jnjA7 LEU 71 HD23 -0.04 -0.05 -0.04 -0.04 0.89 0.72 2jnjA7 THR 72 H -0.07 -0.02 -0.02 -0.55 8.28 7.62 2jnjA7 THR 72 HA -0.02 0.29 0.47 -0.75 4.39 4.37 2jnjA7 THR 72 HB -0.00 -0.09 0.18 -0.04 4.32 4.36 2jnjA7 THR 72 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 2jnjA7 GLN 73 H -0.06 -0.16 -0.53 -0.55 8.47 7.18 2jnjA7 GLN 73 HA -0.02 0.27 0.85 -0.75 4.36 4.70 2jnjA7 GLN 73 HB2 -0.02 0.03 -0.12 -0.04 2.15 2.00 2jnjA7 GLN 73 HB3 -0.03 -0.13 0.02 -0.04 2.02 1.83 2jnjA7 GLN 73 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.27 2jnjA7 GLN 73 HG3 -0.02 -0.01 -0.21 -0.04 2.39 2.12 2jnjA7 GLN 73 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2jnjA7 GLN 73 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 2jnjA7 LYS 74 H -0.06 -0.06 -0.10 -0.55 8.42 7.64 2jnjA7 LYS 74 HA -0.05 0.20 0.20 -0.75 4.32 3.92 2jnjA7 LYS 74 HB2 -0.03 0.19 -0.16 -0.04 1.87 1.84 2jnjA7 LYS 74 HB3 -0.03 -0.04 -0.07 -0.04 1.79 1.60 2jnjA7 LYS 74 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 2jnjA7 LYS 74 HG3 -0.02 0.04 0.07 -0.04 1.46 1.51 2jnjA7 LYS 74 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2jnjA7 LYS 74 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 2jnjA7 LYS 74 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2jnjA7 LYS 74 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92