============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 -28.992 -2.876 -15.806 -99.200 -91.000 HIS 40 0.900 -3.483 -9.001 -1.944 -99.200 -91.000 PHE 42 1.000 -4.902 -3.013 -3.074 -99.200 -91.000 PHE 57 1.000 11.705 2.460 -3.124 -99.200 -91.000 PHE 58 1.000 1.930 1.065 -4.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yslA7 GLY 1 HA2 -0.00 -0.09 0.23 -0.51 4.01 3.64 2yslA7 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2yslA7 SER 2 H -0.00 0.19 0.10 -0.55 8.46 8.20 2yslA7 SER 2 HA -0.00 0.04 0.49 -0.75 4.49 4.27 2yslA7 SER 2 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2yslA7 SER 2 HB3 -0.00 0.21 0.02 -0.04 3.93 4.12 2yslA7 SER 3 H -0.00 0.28 0.18 -0.55 8.46 8.38 2yslA7 SER 3 HA -0.00 0.08 0.47 -0.75 4.49 4.28 2yslA7 SER 3 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 2yslA7 SER 3 HB3 -0.00 0.20 0.03 -0.04 3.93 4.12 2yslA7 GLY 4 H -0.00 0.12 0.08 -0.55 8.43 8.09 2yslA7 GLY 4 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 2yslA7 GLY 4 HA3 -0.00 0.23 0.89 -0.51 4.01 4.61 2yslA7 SER 5 H -0.00 0.17 0.06 -0.55 8.46 8.15 2yslA7 SER 5 HA -0.00 0.08 0.51 -0.75 4.49 4.32 2yslA7 SER 5 HB2 -0.00 0.19 0.03 -0.04 3.95 4.13 2yslA7 SER 5 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2yslA7 SER 6 H -0.00 0.31 0.19 -0.55 8.46 8.42 2yslA7 SER 6 HA -0.00 0.12 0.52 -0.75 4.49 4.37 2yslA7 SER 6 HB2 -0.00 -0.04 -0.14 -0.04 3.95 3.74 2yslA7 SER 6 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.89 2yslA7 GLY 7 H -0.00 0.13 0.00 -0.55 8.43 8.02 2yslA7 GLY 7 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 2yslA7 GLY 7 HA3 -0.00 0.11 0.46 -0.51 4.01 4.06 2yslA7 MET 8 H -0.00 0.20 0.15 -0.55 8.47 8.27 2yslA7 MET 8 HA -0.00 0.21 0.99 -0.75 4.52 4.97 2yslA7 MET 8 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2yslA7 MET 8 HB3 -0.00 0.02 -0.01 -0.04 2.03 2.01 2yslA7 MET 8 HG2 -0.00 -0.15 -0.31 -0.04 2.63 2.13 2yslA7 MET 8 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.51 2yslA7 MET 8 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2yslA7 ALA 9 H -0.00 0.24 0.11 -0.55 8.40 8.20 2yslA7 ALA 9 HA -0.00 0.07 0.59 -0.75 4.34 4.24 2yslA7 ALA 9 HB3 -0.00 0.00 -0.12 -0.04 1.41 1.25 2yslA7 SER 10 H -0.00 0.28 0.18 -0.55 8.46 8.37 2yslA7 SER 10 HA 0.01 0.15 0.66 -0.75 4.49 4.55 2yslA7 SER 10 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 2yslA7 SER 10 HB3 0.00 0.07 -0.14 -0.04 3.93 3.82 2yslA7 GLY 11 H 0.01 0.09 0.04 -0.55 8.43 8.02 2yslA7 GLY 11 HA2 0.03 -0.08 0.42 -0.51 4.01 3.87 2yslA7 GLY 11 HA3 0.02 0.32 0.94 -0.51 4.01 4.77 2yslA7 GLN 12 H 0.05 0.10 0.17 -0.55 8.47 8.24 2yslA7 GLN 12 HA 0.06 0.08 0.41 -0.75 4.36 4.15 2yslA7 GLN 12 HB2 0.04 -0.01 0.17 -0.04 2.15 2.31 2yslA7 GLN 12 HB3 0.08 -0.03 0.12 -0.04 2.02 2.15 2yslA7 GLN 12 HG2 0.07 0.01 -0.10 -0.04 2.40 2.34 2yslA7 GLN 12 HG3 0.05 0.02 0.08 -0.04 2.39 2.49 2yslA7 GLN 12 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2yslA7 GLN 12 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 2yslA7 PHE 13 H 0.16 0.04 -0.05 -0.55 8.34 7.94 2yslA7 PHE 13 HA -0.00 0.26 0.91 -0.75 4.62 5.03 2yslA7 PHE 13 HB2 -0.00 -0.01 -0.06 -0.04 3.15 3.05 2yslA7 PHE 13 HB3 -0.00 -0.03 -0.03 -0.04 3.06 2.96 2yslA7 PHE 13 HD2 -0.00 0.05 -0.02 -0.04 7.28 7.27 2yslA7 PHE 13 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 2yslA7 PHE 13 HZ -0.00 0.02 -0.00 -0.04 7.32 7.30 2yslA7 VAL 14 H -1.04 0.16 0.07 -0.55 8.24 6.87 2yslA7 VAL 14 HA -0.14 0.19 0.51 -0.75 4.13 3.93 2yslA7 VAL 14 HB -0.31 0.02 0.11 -0.04 2.12 1.90 2yslA7 VAL 14 HG13 -0.50 -0.01 0.06 -0.04 0.97 0.49 2yslA7 VAL 14 HG23 -0.12 0.01 0.08 -0.04 0.95 0.87 2yslA7 ASN 15 H 0.02 0.50 -0.66 -0.55 8.53 7.84 2yslA7 ASN 15 HA 0.01 0.19 0.80 -0.75 4.76 5.00 2yslA7 ASN 15 HB2 0.30 -0.04 -0.10 -0.04 2.88 3.00 2yslA7 ASN 15 HB3 0.11 -0.07 0.01 -0.04 2.79 2.80 2yslA7 ASN 15 HD21 0.18 0.04 -0.10 -0.04 7.03 7.11 2yslA7 ASN 15 HD22 0.30 -0.14 -0.30 -0.04 7.74 7.55 2yslA7 LYS 16 H 0.03 0.19 0.07 -0.55 8.42 8.15 2yslA7 LYS 16 HA 0.02 0.23 0.87 -0.75 4.32 4.70 2yslA7 LYS 16 HB2 0.01 0.01 -0.02 -0.04 1.87 1.83 2yslA7 LYS 16 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 2yslA7 LYS 16 HG2 0.01 -0.02 0.13 -0.04 1.46 1.54 2yslA7 LYS 16 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 2yslA7 LYS 16 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2yslA7 LYS 16 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2yslA7 LYS 16 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2yslA7 LYS 16 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2yslA7 LEU 17 H 0.05 0.17 -0.29 -0.55 8.37 7.75 2yslA7 LEU 17 HA 0.02 0.13 0.71 -0.75 4.35 4.45 2yslA7 LEU 17 HB2 0.02 0.14 -0.10 -0.04 1.64 1.66 2yslA7 LEU 17 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 2yslA7 LEU 17 HG 0.01 -0.18 -0.31 -0.04 1.64 1.13 2yslA7 LEU 17 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2yslA7 LEU 17 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2yslA7 GLN 18 H 0.01 0.23 0.01 -0.55 8.47 8.18 2yslA7 GLN 18 HA 0.01 0.22 0.87 -0.75 4.36 4.70 2yslA7 GLN 18 HB2 0.00 0.03 0.18 -0.04 2.15 2.33 2yslA7 GLN 18 HB3 0.02 0.02 -0.09 -0.04 2.02 1.93 2yslA7 GLN 18 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 2yslA7 GLN 18 HG3 0.01 0.04 -0.05 -0.04 2.39 2.35 2yslA7 GLN 18 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2yslA7 GLN 18 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 2yslA7 GLU 19 H 0.01 0.12 -0.19 -0.55 8.60 7.99 2yslA7 GLU 19 HA -0.00 0.22 0.63 -0.75 4.29 4.37 2yslA7 GLU 19 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 2yslA7 GLU 19 HB3 -0.00 0.05 0.17 -0.04 1.99 2.16 2yslA7 GLU 19 HG2 0.00 -0.11 -0.02 -0.04 2.34 2.17 2yslA7 GLU 19 HG3 -0.00 0.04 0.02 -0.04 2.34 2.35 2yslA7 GLU 20 H -0.01 0.08 -0.85 -0.55 8.60 7.28 2yslA7 GLU 20 HA -0.01 0.01 0.30 -0.75 4.29 3.84 2yslA7 GLU 20 HB2 -0.01 0.01 -0.06 -0.04 2.09 1.98 2yslA7 GLU 20 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.96 2yslA7 GLU 20 HG2 -0.01 -0.10 -0.07 -0.04 2.34 2.12 2yslA7 GLU 20 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 2yslA7 VAL 21 H -0.01 0.10 0.14 -0.55 8.24 7.92 2yslA7 VAL 21 HA -0.02 0.10 0.49 -0.75 4.13 3.95 2yslA7 VAL 21 HB -0.02 0.05 0.15 -0.04 2.12 2.26 2yslA7 VAL 21 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 2yslA7 VAL 21 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2yslA7 ILE 22 H -0.02 0.25 0.18 -0.55 8.25 8.10 2yslA7 ILE 22 HA -0.01 -0.01 0.82 -0.75 4.18 4.23 2yslA7 ILE 22 HB -0.01 0.04 -0.15 -0.04 1.89 1.73 2yslA7 ILE 22 HG12 -0.01 -0.07 -0.41 -0.04 1.49 0.96 2yslA7 ILE 22 HG13 -0.01 0.25 -0.28 -0.04 1.21 1.13 2yslA7 ILE 22 HG23 0.00 -0.04 -0.49 -0.04 0.93 0.36 2yslA7 ILE 22 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 2yslA7 CYS 23 H 0.01 0.52 0.14 -0.55 8.50 8.62 2yslA7 CYS 23 HA 0.02 0.25 0.60 -0.75 4.58 4.69 2yslA7 CYS 23 HB2 0.05 0.10 0.14 -0.04 2.97 3.23 2yslA7 CYS 23 HB3 0.05 -0.20 0.27 -0.04 2.97 3.05 2yslA7 PRO 24 HA 0.02 0.15 0.35 -0.51 4.44 4.45 2yslA7 PRO 24 HB2 0.05 0.05 0.11 -0.04 2.28 2.46 2yslA7 PRO 24 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 2yslA7 PRO 24 HG2 0.19 -0.03 0.04 -0.04 2.03 2.19 2yslA7 PRO 24 HG3 -0.18 0.09 0.13 -0.04 2.03 2.03 2yslA7 PRO 24 HD2 0.03 -0.03 0.33 -0.04 3.68 3.96 2yslA7 PRO 24 HD3 -0.08 0.36 0.36 -0.04 3.65 4.24 2yslA7 ILE 25 H 0.11 -0.20 -0.85 -0.55 8.25 6.76 2yslA7 ILE 25 HA 0.07 0.30 0.85 -0.75 4.18 4.65 2yslA7 ILE 25 HB 0.10 -0.21 0.12 -0.04 1.89 1.86 2yslA7 ILE 25 HG12 0.11 0.13 -0.10 -0.04 1.49 1.59 2yslA7 ILE 25 HG13 0.36 -0.09 -0.09 -0.04 1.21 1.35 2yslA7 ILE 25 HG23 0.02 0.04 -0.12 -0.04 0.93 0.83 2yslA7 ILE 25 HD13 -0.24 -0.00 -0.00 -0.04 0.88 0.60 2yslA7 CYS 26 H 0.06 -0.09 0.08 -0.55 8.50 8.00 2yslA7 CYS 26 HA 0.02 0.27 0.70 -0.75 4.58 4.82 2yslA7 CYS 26 HB2 0.02 0.08 0.02 -0.04 2.97 3.04 2yslA7 CYS 26 HB3 0.02 0.04 0.01 -0.04 2.97 3.00 2yslA7 LEU 27 H 0.03 0.12 -0.02 -0.55 8.37 7.95 2yslA7 LEU 27 HA 0.01 0.16 0.25 -0.75 4.35 4.02 2yslA7 LEU 27 HB2 0.01 0.20 0.23 -0.04 1.64 2.03 2yslA7 LEU 27 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 2yslA7 LEU 27 HG 0.02 -0.05 -0.76 -0.04 1.64 0.80 2yslA7 LEU 27 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2yslA7 LEU 27 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2yslA7 ASP 28 H 0.02 -0.05 0.02 -0.55 8.40 7.84 2yslA7 ASP 28 HA 0.00 0.27 0.91 -0.75 4.63 5.05 2yslA7 ASP 28 HB2 0.01 0.15 -0.17 -0.04 2.71 2.65 2yslA7 ASP 28 HB3 0.01 -0.15 -0.04 -0.04 2.70 2.48 2yslA7 ILE 29 H -0.01 0.19 0.08 -0.55 8.25 7.96 2yslA7 ILE 29 HA -0.01 0.14 0.32 -0.75 4.18 3.87 2yslA7 ILE 29 HB -0.01 -0.05 0.11 -0.04 1.89 1.89 2yslA7 ILE 29 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.43 2yslA7 ILE 29 HG13 -0.01 -0.04 0.07 -0.04 1.21 1.18 2yslA7 ILE 29 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.67 2yslA7 ILE 29 HD13 -0.03 0.00 0.02 -0.04 0.88 0.83 2yslA7 LEU 30 H -0.01 0.49 0.44 -0.55 8.37 8.75 2yslA7 LEU 30 HA 0.01 -0.13 0.39 -0.75 4.35 3.87 2yslA7 LEU 30 HB2 -0.01 0.13 -0.21 -0.04 1.64 1.51 2yslA7 LEU 30 HB3 -0.00 -0.00 -0.22 -0.04 1.64 1.38 2yslA7 LEU 30 HG 0.01 -0.07 -0.16 -0.04 1.64 1.39 2yslA7 LEU 30 HD13 -0.04 0.01 -0.45 -0.04 0.93 0.42 2yslA7 LEU 30 HD23 0.04 -0.07 -0.42 -0.04 0.89 0.40 2yslA7 GLN 31 H 0.01 0.04 0.24 -0.55 8.47 8.20 2yslA7 GLN 31 HA -0.00 0.18 0.65 -0.75 4.36 4.43 2yslA7 GLN 31 HB2 -0.00 0.08 0.13 -0.04 2.15 2.31 2yslA7 GLN 31 HB3 0.00 -0.08 0.09 -0.04 2.02 2.00 2yslA7 GLN 31 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 2yslA7 GLN 31 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.33 2yslA7 GLN 31 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2yslA7 GLN 31 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2yslA7 LYS 32 H 0.01 -0.07 0.03 -0.55 8.42 7.84 2yslA7 LYS 32 HA 0.01 0.32 0.93 -0.75 4.32 4.83 2yslA7 LYS 32 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 2yslA7 LYS 32 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 2yslA7 LYS 32 HG2 0.01 -0.13 0.20 -0.04 1.46 1.51 2yslA7 LYS 32 HG3 0.02 -0.09 0.24 -0.04 1.46 1.59 2yslA7 LYS 32 HD2 0.01 -0.10 0.08 -0.04 1.69 1.64 2yslA7 LYS 32 HD3 0.00 0.11 0.04 -0.04 1.68 1.79 2yslA7 LYS 32 HE2 0.00 0.06 0.01 -0.04 2.99 3.03 2yslA7 LYS 32 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 2yslA7 PRO 33 HA 0.03 0.18 0.45 -0.51 4.44 4.59 2yslA7 PRO 33 HB2 0.00 0.00 -0.10 -0.04 2.28 2.14 2yslA7 PRO 33 HB3 -0.01 0.00 -0.05 -0.04 2.02 1.92 2yslA7 PRO 33 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 2yslA7 PRO 33 HG3 -0.00 0.07 -0.03 -0.04 2.03 2.03 2yslA7 PRO 33 HD2 0.01 0.16 0.13 -0.04 3.68 3.94 2yslA7 PRO 33 HD3 0.00 0.19 -0.41 -0.04 3.65 3.39 2yslA7 VAL 34 H 0.07 0.14 0.30 -0.55 8.24 8.20 2yslA7 VAL 34 HA 0.05 0.19 0.88 -0.75 4.13 4.49 2yslA7 VAL 34 HB 0.12 -0.10 0.08 -0.04 2.12 2.17 2yslA7 VAL 34 HG13 0.08 0.00 -0.16 -0.04 0.97 0.85 2yslA7 VAL 34 HG23 0.04 0.03 -0.33 -0.04 0.95 0.65 2yslA7 THR 35 H 0.04 0.20 0.08 -0.55 8.28 8.05 2yslA7 THR 35 HA 0.06 0.35 0.71 -0.75 4.39 4.76 2yslA7 THR 35 HB 0.02 0.01 0.10 -0.04 4.32 4.41 2yslA7 THR 35 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 2yslA7 ILE 36 H 0.12 0.30 0.29 -0.55 8.25 8.41 2yslA7 ILE 36 HA 0.07 0.23 0.68 -0.75 4.18 4.41 2yslA7 ILE 36 HB 0.01 -0.09 0.17 -0.04 1.89 1.95 2yslA7 ILE 36 HG12 0.19 0.13 0.18 -0.04 1.49 1.95 2yslA7 ILE 36 HG13 0.02 -0.28 -0.11 -0.04 1.21 0.79 2yslA7 ILE 36 HG23 0.29 0.04 -0.07 -0.04 0.93 1.15 2yslA7 ILE 36 HD13 0.04 0.04 0.00 -0.04 0.88 0.92 2yslA7 ASP 37 H -0.02 0.17 0.11 -0.55 8.40 8.11 2yslA7 ASP 37 HA -0.03 0.14 0.33 -0.75 4.63 4.31 2yslA7 ASP 37 HB2 -0.07 -0.05 0.02 -0.04 2.71 2.57 2yslA7 ASP 37 HB3 -0.05 0.08 0.02 -0.04 2.70 2.70 2yslA7 CYS 38 H -0.07 0.01 -0.20 -0.55 8.50 7.69 2yslA7 CYS 38 HA -0.10 0.08 0.29 -0.75 4.58 4.10 2yslA7 CYS 38 HB2 -0.12 0.08 0.03 -0.04 2.97 2.92 2yslA7 CYS 38 HB3 -0.08 -0.03 0.08 -0.04 2.97 2.90 2yslA7 GLY 39 H -0.07 -0.05 -0.37 -0.55 8.43 7.40 2yslA7 GLY 39 HA2 -0.05 0.09 0.20 -0.51 4.01 3.74 2yslA7 GLY 39 HA3 -0.14 0.23 0.89 -0.51 4.01 4.48 2yslA7 HIS 40 H 0.02 -0.04 0.15 -0.55 8.41 8.00 2yslA7 HIS 40 HA -0.10 0.25 0.86 -0.75 4.63 4.88 2yslA7 HIS 40 HB2 0.11 -0.10 -0.02 -0.04 3.26 3.20 2yslA7 HIS 40 HB3 -0.42 0.06 0.01 -0.04 3.20 2.81 2yslA7 HIS 40 HD2 -0.05 0.20 0.06 -0.04 6.97 7.14 2yslA7 HIS 40 HE1 0.03 0.02 -0.18 -0.04 7.75 7.58 2yslA7 ASN 41 H -0.20 0.20 0.15 -0.55 8.53 8.13 2yslA7 ASN 41 HA -0.02 0.34 0.76 -0.75 4.76 5.08 2yslA7 ASN 41 HB2 -0.12 0.03 0.09 -0.04 2.88 2.83 2yslA7 ASN 41 HB3 -0.06 -0.03 -0.06 -0.04 2.79 2.60 2yslA7 ASN 41 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.90 2yslA7 ASN 41 HD22 -0.01 0.06 -0.14 -0.04 7.74 7.61 2yslA7 PHE 42 H 0.12 0.30 0.32 -0.55 8.34 8.53 2yslA7 PHE 42 HA 0.03 0.17 0.87 -0.75 4.62 4.94 2yslA7 PHE 42 HB2 0.09 0.10 0.04 -0.04 3.15 3.33 2yslA7 PHE 42 HB3 0.06 -0.14 0.18 -0.04 3.06 3.11 2yslA7 PHE 42 HD2 0.08 -0.02 -0.03 -0.04 7.28 7.27 2yslA7 PHE 42 HE2 0.08 -0.00 -0.05 -0.04 7.38 7.36 2yslA7 PHE 42 HZ 0.07 -0.16 0.01 -0.04 7.32 7.20 2yslA7 CYS 43 H 0.24 0.11 0.20 -0.55 8.50 8.51 2yslA7 CYS 43 HA 0.07 0.33 0.90 -0.75 4.58 5.12 2yslA7 CYS 43 HB2 0.04 0.05 0.09 -0.04 2.97 3.10 2yslA7 CYS 43 HB3 0.07 0.02 0.08 -0.04 2.97 3.09 2yslA7 LEU 44 H 0.03 0.34 0.20 -0.55 8.37 8.40 2yslA7 LEU 44 HA 0.00 0.10 0.33 -0.75 4.35 4.03 2yslA7 LEU 44 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 2yslA7 LEU 44 HB3 0.00 -0.10 0.17 -0.04 1.64 1.67 2yslA7 LEU 44 HG -0.02 -0.01 -0.18 -0.04 1.64 1.40 2yslA7 LEU 44 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2yslA7 LEU 44 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.86 2yslA7 LYS 45 H 0.01 0.11 -0.09 -0.55 8.42 7.89 2yslA7 LYS 45 HA -0.01 0.09 0.31 -0.75 4.32 3.95 2yslA7 LYS 45 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.74 2yslA7 LYS 45 HB3 -0.00 0.09 0.05 -0.04 1.79 1.89 2yslA7 LYS 45 HG2 -0.00 0.03 0.07 -0.04 1.46 1.51 2yslA7 LYS 45 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 2yslA7 LYS 45 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2yslA7 LYS 45 HD3 -0.00 0.05 0.02 -0.04 1.68 1.71 2yslA7 LYS 45 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2yslA7 LYS 45 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2yslA7 CYS 46 H 0.01 0.21 -0.82 -0.55 8.50 7.36 2yslA7 CYS 46 HA -0.02 0.15 0.72 -0.75 4.58 4.67 2yslA7 CYS 46 HB2 0.06 -0.01 0.25 -0.04 2.97 3.23 2yslA7 CYS 46 HB3 -0.02 0.05 0.05 -0.04 2.97 3.01 2yslA7 ILE 47 H 0.00 0.33 0.15 -0.55 8.25 8.19 2yslA7 ILE 47 HA -0.16 0.02 0.31 -0.75 4.18 3.61 2yslA7 ILE 47 HB -0.05 -0.02 -0.02 -0.04 1.89 1.76 2yslA7 ILE 47 HG12 0.16 0.03 0.01 -0.04 1.49 1.64 2yslA7 ILE 47 HG13 0.13 -0.09 -0.03 -0.04 1.21 1.17 2yslA7 ILE 47 HG23 -0.23 0.02 -0.07 -0.04 0.93 0.61 2yslA7 ILE 47 HD13 0.19 -0.00 -0.16 -0.04 0.88 0.86 2yslA7 THR 48 H -0.09 0.57 -0.54 -0.55 8.28 7.67 2yslA7 THR 48 HA -0.19 0.11 0.43 -0.75 4.39 3.99 2yslA7 THR 48 HB -0.06 -0.02 -0.05 -0.04 4.32 4.15 2yslA7 THR 48 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.95 2yslA7 GLN 49 H -0.06 0.23 -0.09 -0.55 8.47 7.99 2yslA7 GLN 49 HA -0.04 -0.05 0.32 -0.75 4.36 3.83 2yslA7 GLN 49 HB2 -0.04 0.07 0.35 -0.04 2.15 2.50 2yslA7 GLN 49 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2yslA7 GLN 49 HG2 -0.03 -0.03 0.20 -0.04 2.40 2.50 2yslA7 GLN 49 HG3 -0.02 -0.07 0.13 -0.04 2.39 2.39 2yslA7 GLN 49 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.94 2yslA7 GLN 49 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.63 2yslA7 ILE 50 H -0.08 0.58 -0.34 -0.55 8.25 7.86 2yslA7 ILE 50 HA -0.02 -0.05 0.32 -0.75 4.18 3.67 2yslA7 ILE 50 HB -0.13 0.19 0.00 -0.04 1.89 1.91 2yslA7 ILE 50 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 2yslA7 ILE 50 HG13 -0.06 0.06 -0.10 -0.04 1.21 1.07 2yslA7 ILE 50 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 2yslA7 ILE 50 HD13 -0.04 -0.04 -0.15 -0.04 0.88 0.60 2yslA7 GLY 51 H -0.16 0.41 -0.25 -0.55 8.43 7.88 2yslA7 GLY 51 HA2 -0.03 -0.05 0.42 -0.51 4.01 3.83 2yslA7 GLY 51 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.84 2yslA7 GLU 52 H -0.03 0.00 0.15 -0.55 8.60 8.17 2yslA7 GLU 52 HA -0.09 0.24 0.98 -0.75 4.29 4.67 2yslA7 GLU 52 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.05 2yslA7 GLU 52 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 2yslA7 GLU 52 HG2 -0.12 0.20 -0.19 -0.04 2.34 2.19 2yslA7 GLU 52 HG3 -0.07 -0.07 -0.06 -0.04 2.34 2.11 2yslA7 THR 53 H -0.01 0.07 0.17 -0.55 8.28 7.95 2yslA7 THR 53 HA 0.01 0.05 0.34 -0.75 4.39 4.03 2yslA7 THR 53 HB 0.01 0.03 0.03 -0.04 4.32 4.35 2yslA7 THR 53 HG23 -0.00 0.01 0.09 -0.04 1.22 1.28 2yslA7 SER 54 H 0.04 -0.09 -0.52 -0.55 8.46 7.34 2yslA7 SER 54 HA 0.08 0.03 0.40 -0.75 4.49 4.24 2yslA7 SER 54 HB2 0.19 0.05 -0.11 -0.04 3.95 4.04 2yslA7 SER 54 HB3 0.07 0.01 -0.01 -0.04 3.93 3.96 2yslA7 CYS 55 H 0.20 0.09 0.11 -0.55 8.50 8.36 2yslA7 CYS 55 HA 0.08 0.13 0.46 -0.75 4.58 4.49 2yslA7 CYS 55 HB2 0.13 0.02 0.15 -0.04 2.97 3.23 2yslA7 CYS 55 HB3 0.35 -0.03 0.20 -0.04 2.97 3.45 2yslA7 GLY 56 H 0.06 0.51 0.34 -0.55 8.43 8.79 2yslA7 GLY 56 HA2 0.12 0.04 0.36 -0.51 4.01 4.02 2yslA7 GLY 56 HA3 -0.04 -0.06 0.38 -0.51 4.01 3.78 2yslA7 PHE 57 H 0.25 0.15 -0.31 -0.55 8.34 7.88 2yslA7 PHE 57 HA 0.04 0.27 0.82 -0.75 4.62 5.00 2yslA7 PHE 57 HB2 0.05 -0.12 -0.18 -0.04 3.15 2.86 2yslA7 PHE 57 HB3 0.04 -0.03 0.15 -0.04 3.06 3.18 2yslA7 PHE 57 HD2 0.02 -0.11 -0.09 -0.04 7.28 7.05 2yslA7 PHE 57 HE2 0.01 -0.06 0.00 -0.04 7.38 7.29 2yslA7 PHE 57 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.23 2yslA7 PHE 58 H 0.34 0.14 -0.12 -0.55 8.34 8.15 2yslA7 PHE 58 HA 0.04 0.16 0.95 -0.75 4.62 5.01 2yslA7 PHE 58 HB2 -0.02 0.06 -0.00 -0.04 3.15 3.15 2yslA7 PHE 58 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 2yslA7 PHE 58 HD2 -0.05 -0.03 -0.03 -0.04 7.28 7.13 2yslA7 PHE 58 HE2 -0.08 -0.08 -0.01 -0.04 7.38 7.17 2yslA7 PHE 58 HZ -0.00 -0.09 -0.02 -0.04 7.32 7.17 2yslA7 LYS 59 H 0.01 0.14 0.11 -0.55 8.42 8.13 2yslA7 LYS 59 HA -0.23 0.06 0.56 -0.75 4.32 3.96 2yslA7 LYS 59 HB2 -0.06 0.06 0.19 -0.04 1.87 2.02 2yslA7 LYS 59 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 2yslA7 LYS 59 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 2yslA7 LYS 59 HG3 -0.02 -0.03 -0.35 -0.04 1.46 1.02 2yslA7 LYS 59 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.61 2yslA7 LYS 59 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2yslA7 LYS 59 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 2yslA7 LYS 59 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 2yslA7 CYS 60 H -0.13 0.11 0.22 -0.55 8.50 8.16 2yslA7 CYS 60 HA -0.16 0.15 0.63 -0.75 4.58 4.45 2yslA7 CYS 60 HB2 -0.01 -0.07 0.10 -0.04 2.97 2.95 2yslA7 CYS 60 HB3 0.03 0.30 0.23 -0.04 2.97 3.49 2yslA7 PRO 61 HA 0.00 0.14 0.32 -0.51 4.44 4.40 2yslA7 PRO 61 HB2 0.04 0.08 -0.07 -0.04 2.28 2.29 2yslA7 PRO 61 HB3 -0.05 0.07 0.04 -0.04 2.02 2.05 2yslA7 PRO 61 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.98 2yslA7 PRO 61 HG3 -0.40 0.02 0.04 -0.04 2.03 1.65 2yslA7 PRO 61 HD2 -0.45 0.01 0.20 -0.04 3.68 3.39 2yslA7 PRO 61 HD3 -0.29 0.28 0.19 -0.04 3.65 3.79 2yslA7 LEU 62 H 0.29 0.05 -0.08 -0.55 8.37 8.08 2yslA7 LEU 62 HA 0.09 0.12 0.38 -0.75 4.35 4.19 2yslA7 LEU 62 HB2 0.34 -0.11 0.06 -0.04 1.64 1.90 2yslA7 LEU 62 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.56 2yslA7 LEU 62 HG 0.22 -0.03 0.01 -0.04 1.64 1.79 2yslA7 LEU 62 HD13 -0.35 -0.01 0.02 -0.04 0.93 0.55 2yslA7 LEU 62 HD23 -0.06 0.02 0.02 -0.04 0.89 0.84 2yslA7 CYS 63 H 0.24 -0.01 -0.29 -0.55 8.50 7.89 2yslA7 CYS 63 HA 0.09 0.21 0.86 -0.75 4.58 4.99 2yslA7 CYS 63 HB2 0.07 0.06 -0.09 -0.04 2.97 2.97 2yslA7 CYS 63 HB3 0.27 0.02 -0.16 -0.04 2.97 3.06 2yslA7 LYS 64 H 0.04 0.18 0.00 -0.55 8.42 8.09 2yslA7 LYS 64 HA 0.00 0.16 0.47 -0.75 4.32 4.20 2yslA7 LYS 64 HB2 0.01 -0.03 0.19 -0.04 1.87 2.00 2yslA7 LYS 64 HB3 0.01 -0.00 0.10 -0.04 1.79 1.85 2yslA7 LYS 64 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2yslA7 LYS 64 HG3 0.01 0.07 -0.00 -0.04 1.46 1.49 2yslA7 LYS 64 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 2yslA7 LYS 64 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 2yslA7 LYS 64 HE2 0.02 0.02 0.03 -0.04 2.99 3.03 2yslA7 LYS 64 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 2yslA7 THR 65 H -0.02 0.27 0.43 -0.55 8.28 8.41 2yslA7 THR 65 HA -0.02 0.22 0.85 -0.75 4.39 4.69 2yslA7 THR 65 HB -0.05 -0.03 0.03 -0.04 4.32 4.23 2yslA7 THR 65 HG23 -0.03 0.04 -0.21 -0.04 1.22 0.98 2yslA7 SER 66 H -0.03 0.19 0.06 -0.55 8.46 8.13 2yslA7 SER 66 HA -0.02 0.20 0.93 -0.75 4.49 4.84 2yslA7 SER 66 HB2 -0.00 0.03 -0.06 -0.04 3.95 3.87 2yslA7 SER 66 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.05 2yslA7 VAL 67 H -0.08 0.25 0.01 -0.55 8.24 7.87 2yslA7 VAL 67 HA -0.06 0.21 0.93 -0.75 4.13 4.46 2yslA7 VAL 67 HB -0.09 0.01 -0.02 -0.04 2.12 1.97 2yslA7 VAL 67 HG13 -0.07 0.02 -0.27 -0.04 0.97 0.61 2yslA7 VAL 67 HG23 -0.18 -0.02 -0.03 -0.04 0.95 0.68 2yslA7 ARG 68 H -0.09 0.20 0.12 -0.55 8.46 8.14 2yslA7 ARG 68 HA -0.33 0.29 0.89 -0.75 4.34 4.44 2yslA7 ARG 68 HB2 -0.47 0.12 0.05 -0.04 1.90 1.56 2yslA7 ARG 68 HB3 -0.19 0.02 -0.13 -0.04 1.80 1.47 2yslA7 ARG 68 HG2 -0.05 -0.09 0.06 -0.04 1.67 1.55 2yslA7 ARG 68 HG3 -0.07 0.00 0.02 -0.04 1.67 1.57 2yslA7 ARG 68 HD2 0.10 -0.00 -0.10 -0.04 3.22 3.18 2yslA7 ARG 68 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 2yslA7 LYS 69 H -0.24 0.34 0.22 -0.55 8.42 8.19 2yslA7 LYS 69 HA -0.08 0.19 0.90 -0.75 4.32 4.58 2yslA7 LYS 69 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 2yslA7 LYS 69 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.66 2yslA7 LYS 69 HG2 -0.08 0.05 -0.11 -0.04 1.46 1.28 2yslA7 LYS 69 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 2yslA7 LYS 69 HD2 -0.08 -0.08 0.00 -0.04 1.69 1.49 2yslA7 LYS 69 HD3 -0.00 -0.00 0.08 -0.04 1.68 1.72 2yslA7 LYS 69 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2yslA7 LYS 69 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.92 2yslA7 ASN 70 H -0.04 0.15 0.09 -0.55 8.53 8.18 2yslA7 ASN 70 HA -0.03 0.22 0.89 -0.75 4.76 5.08 2yslA7 ASN 70 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 2yslA7 ASN 70 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.78 2yslA7 ASN 70 HD21 -0.01 -0.02 0.11 -0.04 7.03 7.07 2yslA7 ASN 70 HD22 -0.01 0.01 0.09 -0.04 7.74 7.79 2yslA7 ALA 71 H -0.02 0.28 -0.06 -0.55 8.40 8.06 2yslA7 ALA 71 HA -0.00 0.13 0.89 -0.75 4.34 4.61 2yslA7 ALA 71 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2yslA7 ILE 72 H 0.00 0.17 0.02 -0.55 8.25 7.89 2yslA7 ILE 72 HA 0.01 0.03 0.30 -0.75 4.18 3.77 2yslA7 ILE 72 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 2yslA7 ILE 72 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 2yslA7 ILE 72 HG13 0.00 0.03 -0.24 -0.04 1.21 0.97 2yslA7 ILE 72 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 2yslA7 ILE 72 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 2yslA7 ARG 73 H 0.01 0.06 0.06 -0.55 8.46 8.04 2yslA7 ARG 73 HA 0.01 0.18 0.27 -0.75 4.34 4.04 2yslA7 ARG 73 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 2yslA7 ARG 73 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2yslA7 ARG 73 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 2yslA7 ARG 73 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 2yslA7 ARG 73 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2yslA7 ARG 73 HD3 0.01 0.01 0.02 -0.04 3.22 3.22