============================================================================= 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. TRP 3 1.040 9.494 -5.499 -11.153 -99.200 -91.000 TRP6 3 1.020 7.611 -6.459 -10.022 -99.200 -91.000 PHE 19 1.000 3.052 7.521 -8.137 -99.200 -91.000 HIS 26 0.900 -2.413 5.157 -3.878 -99.200 -91.000 HIS 27 0.900 4.360 1.029 -4.282 -99.200 -91.000 PHE 35 1.000 -0.553 -0.707 -10.827 -99.200 -91.000 PHE 60 1.000 -11.789 -5.029 -8.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hyjA9 ARG 1 HA 0.02 -0.03 0.19 -0.75 4.34 3.77 1hyjA9 ARG 1 HB2 0.04 -0.13 0.06 -0.04 1.90 1.83 1hyjA9 ARG 1 HB3 0.03 -0.01 -0.09 -0.04 1.80 1.69 1hyjA9 ARG 1 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1hyjA9 ARG 1 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 1hyjA9 ARG 1 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1hyjA9 ARG 1 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 1hyjA9 LYS 2 H 0.05 0.14 0.03 -0.55 8.42 8.09 1hyjA9 LYS 2 HA 0.06 -0.02 0.40 -0.75 4.32 4.01 1hyjA9 LYS 2 HB2 0.06 0.02 -0.52 -0.04 1.87 1.39 1hyjA9 LYS 2 HB3 0.13 -0.02 0.27 -0.04 1.79 2.13 1hyjA9 LYS 2 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 1hyjA9 LYS 2 HG3 0.03 -0.01 0.00 -0.04 1.46 1.45 1hyjA9 LYS 2 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 1hyjA9 LYS 2 HD3 0.09 0.00 -0.03 -0.04 1.68 1.71 1hyjA9 LYS 2 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1hyjA9 LYS 2 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1hyjA9 TRP 3 H 0.19 0.77 0.47 -0.55 7.97 8.85 1hyjA9 TRP 3 HA -0.02 0.12 0.61 -0.75 4.62 4.57 1hyjA9 TRP 3 HB2 -0.02 0.04 -0.33 -0.04 3.23 2.88 1hyjA9 TRP 3 HB3 -0.03 0.02 -0.10 -0.04 3.23 3.09 1hyjA9 TRP 3 HD1 -0.02 0.08 0.16 -0.04 7.22 7.39 1hyjA9 TRP 3 HE1 -0.02 -0.02 0.06 -0.04 10.20 10.18 1hyjA9 TRP 3 HE3 -0.02 -0.03 -0.03 -0.04 7.59 7.47 1hyjA9 TRP 3 HZ2 -0.01 -0.10 -0.02 -0.04 7.44 7.27 1hyjA9 TRP 3 HZ3 -0.01 0.01 0.09 -0.04 7.13 7.18 1hyjA9 TRP 3 HH2 -0.01 0.22 0.02 -0.04 7.19 7.38 1hyjA9 ALA 4 H -1.14 0.19 0.09 -0.55 8.40 6.99 1hyjA9 ALA 4 HA -0.25 0.00 0.39 -0.75 4.34 3.74 1hyjA9 ALA 4 HB3 -0.71 0.01 0.22 -0.04 1.41 0.89 1hyjA9 GLU 5 H -0.10 0.65 0.36 -0.55 8.60 8.96 1hyjA9 GLU 5 HA -0.12 0.20 0.75 -0.75 4.29 4.37 1hyjA9 GLU 5 HB2 0.03 0.06 0.02 -0.04 2.09 2.15 1hyjA9 GLU 5 HB3 -0.01 0.02 0.23 -0.04 1.99 2.19 1hyjA9 GLU 5 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 1hyjA9 GLU 5 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 1hyjA9 ASP 6 H -0.21 0.18 -0.37 -0.55 8.40 7.46 1hyjA9 ASP 6 HA -0.13 -0.04 0.31 -0.75 4.63 4.01 1hyjA9 ASP 6 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.68 1hyjA9 ASP 6 HB3 -0.03 -0.02 -0.69 -0.04 2.70 1.92 1hyjA9 ASN 7 H -0.09 -0.06 -0.58 -0.55 8.53 7.26 1hyjA9 ASN 7 HA -0.03 0.19 0.53 -0.75 4.76 4.68 1hyjA9 ASN 7 HB2 -0.02 0.11 0.06 -0.04 2.88 2.99 1hyjA9 ASN 7 HB3 -0.04 -0.08 0.05 -0.04 2.79 2.68 1hyjA9 ASN 7 HD21 -0.01 -0.05 -0.10 -0.04 7.03 6.84 1hyjA9 ASN 7 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1hyjA9 GLU 8 H -0.09 -0.14 -0.24 -0.55 8.60 7.59 1hyjA9 GLU 8 HA -0.04 0.18 0.33 -0.75 4.29 4.00 1hyjA9 GLU 8 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.14 1hyjA9 GLU 8 HB3 -0.02 0.24 -0.25 -0.04 1.99 1.92 1hyjA9 GLU 8 HG2 -0.04 -0.01 -0.29 -0.04 2.34 1.96 1hyjA9 GLU 8 HG3 -0.06 -0.07 -0.27 -0.04 2.34 1.90 1hyjA9 VAL 9 H -0.11 0.11 -0.11 -0.55 8.24 7.58 1hyjA9 VAL 9 HA -0.08 0.11 0.64 -0.75 4.13 4.04 1hyjA9 VAL 9 HB -0.25 0.07 0.17 -0.04 2.12 2.07 1hyjA9 VAL 9 HG13 -0.30 -0.01 -0.13 -0.04 0.97 0.48 1hyjA9 VAL 9 HG23 -0.27 -0.03 -0.03 -0.04 0.95 0.58 1hyjA9 GLN 10 H 0.03 0.27 0.14 -0.55 8.47 8.37 1hyjA9 GLN 10 HA 0.11 0.22 0.81 -0.75 4.36 4.74 1hyjA9 GLN 10 HB2 0.03 0.05 -0.04 -0.04 2.15 2.15 1hyjA9 GLN 10 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 1hyjA9 GLN 10 HG2 0.01 0.01 -0.10 -0.04 2.40 2.29 1hyjA9 GLN 10 HG3 0.02 0.06 -0.07 -0.04 2.39 2.36 1hyjA9 GLN 10 HE21 -0.07 0.21 -0.31 -0.04 6.97 6.76 1hyjA9 GLN 10 HE22 -0.07 -0.23 -0.43 -0.04 7.69 6.92 1hyjA9 ASN 11 H 0.20 0.04 -0.06 -0.55 8.53 8.17 1hyjA9 ASN 11 HA 0.05 0.24 0.64 -0.75 4.76 4.93 1hyjA9 ASN 11 HB2 0.03 0.07 -0.05 -0.04 2.88 2.88 1hyjA9 ASN 11 HB3 0.04 0.14 -0.11 -0.04 2.79 2.82 1hyjA9 ASN 11 HD21 0.06 -0.02 0.22 -0.04 7.03 7.25 1hyjA9 ASN 11 HD22 0.02 0.05 0.06 -0.04 7.74 7.84 1hyjA9 CYS 12 H -0.31 0.38 -0.00 -0.55 8.50 8.03 1hyjA9 CYS 12 HA 0.23 0.08 0.28 -0.75 4.58 4.42 1hyjA9 CYS 12 HB2 -0.39 0.19 0.11 -0.04 2.97 2.84 1hyjA9 CYS 12 HB3 -0.06 -0.32 0.17 -0.04 2.97 2.72 1hyjA9 MET 13 H 0.17 0.32 0.28 -0.55 8.47 8.69 1hyjA9 MET 13 HA 0.08 0.21 0.54 -0.75 4.52 4.60 1hyjA9 MET 13 HB2 0.14 -0.00 0.19 -0.04 2.15 2.44 1hyjA9 MET 13 HB3 0.11 0.04 0.19 -0.04 2.03 2.33 1hyjA9 MET 13 HG2 0.01 0.10 0.09 -0.04 2.63 2.78 1hyjA9 MET 13 HG3 -0.04 -0.03 0.16 -0.04 2.56 2.61 1hyjA9 MET 13 HE3 -0.34 0.03 0.17 -0.04 2.10 1.93 1hyjA9 ALA 14 H 0.19 -0.20 -0.42 -0.55 8.40 7.42 1hyjA9 ALA 14 HA 0.05 0.31 0.88 -0.75 4.34 4.82 1hyjA9 ALA 14 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 1hyjA9 CYS 15 H 0.02 -0.08 0.13 -0.55 8.50 8.01 1hyjA9 CYS 15 HA -0.02 0.27 0.61 -0.75 4.58 4.68 1hyjA9 CYS 15 HB2 -0.05 -0.17 0.08 -0.04 2.97 2.78 1hyjA9 CYS 15 HB3 -0.04 0.13 0.11 -0.04 2.97 3.13 1hyjA9 GLY 16 H -0.00 -0.10 -0.31 -0.55 8.43 7.48 1hyjA9 GLY 16 HA2 -0.02 0.27 0.22 -0.51 4.01 3.97 1hyjA9 GLY 16 HA3 -0.02 0.11 0.29 -0.51 4.01 3.89 1hyjA9 LYS 17 H -0.12 -0.24 -0.43 -0.55 8.42 7.07 1hyjA9 LYS 17 HA -0.09 0.15 0.33 -0.75 4.32 3.96 1hyjA9 LYS 17 HB2 -0.12 -0.03 0.02 -0.04 1.87 1.70 1hyjA9 LYS 17 HB3 -0.31 -0.13 -0.06 -0.04 1.79 1.26 1hyjA9 LYS 17 HG2 -0.16 0.07 -0.19 -0.04 1.46 1.15 1hyjA9 LYS 17 HG3 -0.09 0.04 0.08 -0.04 1.46 1.45 1hyjA9 LYS 17 HD2 -0.05 0.07 -0.00 -0.04 1.69 1.67 1hyjA9 LYS 17 HD3 -0.06 0.04 0.01 -0.04 1.68 1.64 1hyjA9 LYS 17 HE2 -0.11 -0.11 0.01 -0.04 2.99 2.73 1hyjA9 LYS 17 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.93 1hyjA9 GLY 18 H -0.09 0.12 0.12 -0.55 8.43 8.04 1hyjA9 GLY 18 HA2 -0.05 0.22 0.63 -0.51 4.01 4.30 1hyjA9 GLY 18 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 1hyjA9 PHE 19 H 0.02 0.31 0.04 -0.55 8.34 8.16 1hyjA9 PHE 19 HA 0.01 -0.06 0.24 -0.75 4.62 4.05 1hyjA9 PHE 19 HB2 -0.01 0.06 0.07 -0.04 3.15 3.23 1hyjA9 PHE 19 HB3 -0.01 0.08 0.03 -0.04 3.06 3.12 1hyjA9 PHE 19 HD2 -0.02 0.08 -0.45 -0.04 7.28 6.85 1hyjA9 PHE 19 HE2 -0.00 0.04 -0.40 -0.04 7.38 6.98 1hyjA9 PHE 19 HZ 0.05 -0.10 -0.42 -0.04 7.32 6.81 1hyjA9 SER 20 H 0.07 0.08 0.36 -0.55 8.46 8.42 1hyjA9 SER 20 HA 0.06 0.23 0.79 -0.75 4.49 4.82 1hyjA9 SER 20 HB2 0.03 -0.04 0.18 -0.04 3.95 4.08 1hyjA9 SER 20 HB3 0.03 0.15 0.04 -0.04 3.93 4.11 1hyjA9 VAL 21 H 0.03 0.16 0.16 -0.55 8.24 8.04 1hyjA9 VAL 21 HA 0.03 0.14 0.37 -0.75 4.13 3.92 1hyjA9 VAL 21 HB 0.02 0.03 0.14 -0.04 2.12 2.26 1hyjA9 VAL 21 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 1hyjA9 VAL 21 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1hyjA9 THR 22 H 0.03 -0.00 -0.25 -0.55 8.28 7.52 1hyjA9 THR 22 HA 0.03 0.12 0.42 -0.75 4.39 4.21 1hyjA9 THR 22 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 1hyjA9 THR 22 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 1hyjA9 VAL 23 H 0.06 0.24 -0.54 -0.55 8.24 7.45 1hyjA9 VAL 23 HA 0.12 0.08 0.88 -0.75 4.13 4.46 1hyjA9 VAL 23 HB 0.08 -0.13 0.17 -0.04 2.12 2.20 1hyjA9 VAL 23 HG13 0.12 -0.04 -0.23 -0.04 0.97 0.78 1hyjA9 VAL 23 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1hyjA9 ARG 24 H 0.15 0.08 0.10 -0.55 8.46 8.24 1hyjA9 ARG 24 HA -0.06 0.20 0.64 -0.75 4.34 4.36 1hyjA9 ARG 24 HB2 0.04 -0.05 0.03 -0.04 1.90 1.88 1hyjA9 ARG 24 HB3 -0.15 0.04 -0.05 -0.04 1.80 1.60 1hyjA9 ARG 24 HG2 -0.00 0.08 -0.10 -0.04 1.67 1.60 1hyjA9 ARG 24 HG3 0.07 0.00 -0.15 -0.04 1.67 1.55 1hyjA9 ARG 24 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.21 1hyjA9 ARG 24 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1hyjA9 ARG 25 H -0.21 0.19 0.08 -0.55 8.46 7.96 1hyjA9 ARG 25 HA -0.09 0.04 0.49 -0.75 4.34 4.03 1hyjA9 ARG 25 HB2 -0.25 0.04 0.15 -0.04 1.90 1.80 1hyjA9 ARG 25 HB3 -0.15 0.00 0.15 -0.04 1.80 1.76 1hyjA9 ARG 25 HG2 -0.58 -0.07 -0.08 -0.04 1.67 0.89 1hyjA9 ARG 25 HG3 -1.20 0.04 -0.08 -0.04 1.67 0.39 1hyjA9 ARG 25 HD2 -0.06 0.03 0.01 -0.04 3.22 3.16 1hyjA9 ARG 25 HD3 -0.23 -0.10 -0.03 -0.04 3.22 2.81 1hyjA9 HIS 26 H 0.01 0.45 0.22 -0.55 8.41 8.54 1hyjA9 HIS 26 HA -0.07 0.17 0.87 -0.75 4.63 4.84 1hyjA9 HIS 26 HB2 0.13 -0.04 0.01 -0.04 3.26 3.32 1hyjA9 HIS 26 HB3 0.05 0.04 -0.04 -0.04 3.20 3.20 1hyjA9 HIS 26 HD2 0.04 0.04 -0.18 -0.04 6.97 6.83 1hyjA9 HIS 26 HE1 0.12 -0.38 0.08 -0.04 7.75 7.52 1hyjA9 HIS 27 H -0.25 0.22 0.05 -0.55 8.41 7.89 1hyjA9 HIS 27 HA -0.11 -0.03 0.81 -0.75 4.63 4.55 1hyjA9 HIS 27 HB2 -0.08 0.02 -0.06 -0.04 3.26 3.11 1hyjA9 HIS 27 HB3 -0.20 0.07 -0.22 -0.04 3.20 2.81 1hyjA9 HIS 27 HD2 -0.09 -0.18 -0.53 -0.04 6.97 6.13 1hyjA9 HIS 27 HE1 -0.18 0.02 -0.04 -0.04 7.75 7.51 1hyjA9 CYS 28 H -0.04 0.46 0.31 -0.55 8.50 8.69 1hyjA9 CYS 28 HA 0.20 0.19 0.50 -0.75 4.58 4.71 1hyjA9 CYS 28 HB2 0.60 0.06 0.18 -0.04 2.97 3.77 1hyjA9 CYS 28 HB3 0.20 -0.26 0.25 -0.04 2.97 3.12 1hyjA9 ARG 29 H 0.09 0.34 0.28 -0.55 8.46 8.62 1hyjA9 ARG 29 HA 0.06 0.13 0.41 -0.75 4.34 4.19 1hyjA9 ARG 29 HB2 0.05 0.03 0.23 -0.04 1.90 2.16 1hyjA9 ARG 29 HB3 0.04 0.03 -0.00 -0.04 1.80 1.83 1hyjA9 ARG 29 HG2 0.03 0.02 0.05 -0.04 1.67 1.73 1hyjA9 ARG 29 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 1hyjA9 ARG 29 HD2 0.02 -0.02 0.05 -0.04 3.22 3.23 1hyjA9 ARG 29 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1hyjA9 GLN 30 H 0.08 0.01 -0.07 -0.55 8.47 7.95 1hyjA9 GLN 30 HA 0.06 0.15 0.40 -0.75 4.36 4.22 1hyjA9 GLN 30 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 1hyjA9 GLN 30 HB3 0.08 -0.24 0.12 -0.04 2.02 1.95 1hyjA9 GLN 30 HG2 0.03 0.00 -0.06 -0.04 2.40 2.33 1hyjA9 GLN 30 HG3 0.05 0.05 -0.15 -0.04 2.39 2.31 1hyjA9 GLN 30 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.87 1hyjA9 GLN 30 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1hyjA9 CYS 31 H 0.14 -0.10 -0.05 -0.55 8.50 7.94 1hyjA9 CYS 31 HA 0.16 0.15 0.42 -0.75 4.58 4.56 1hyjA9 CYS 31 HB2 0.23 -0.19 0.13 -0.04 2.97 3.09 1hyjA9 CYS 31 HB3 0.23 0.05 -0.09 -0.04 2.97 3.11 1hyjA9 GLY 32 H 0.11 -0.04 -0.23 -0.55 8.43 7.73 1hyjA9 GLY 32 HA2 0.03 0.20 0.28 -0.51 4.01 4.00 1hyjA9 GLY 32 HA3 0.19 0.16 0.61 -0.51 4.01 4.46 1hyjA9 ASN 33 H -0.14 -0.05 0.17 -0.55 8.53 7.96 1hyjA9 ASN 33 HA -0.66 0.28 0.91 -0.75 4.76 4.54 1hyjA9 ASN 33 HB2 -0.26 -0.14 0.01 -0.04 2.88 2.46 1hyjA9 ASN 33 HB3 -1.11 0.01 -0.03 -0.04 2.79 1.62 1hyjA9 ASN 33 HD21 0.28 -0.09 -0.04 -0.04 7.03 7.15 1hyjA9 ASN 33 HD22 0.22 0.08 -0.04 -0.04 7.74 7.96 1hyjA9 ILE 34 H -0.66 0.17 0.18 -0.55 8.25 7.40 1hyjA9 ILE 34 HA -0.53 0.12 0.58 -0.75 4.18 3.59 1hyjA9 ILE 34 HB -0.26 -0.07 0.14 -0.04 1.89 1.66 1hyjA9 ILE 34 HG12 -0.64 -0.02 0.13 -0.04 1.49 0.92 1hyjA9 ILE 34 HG13 -0.48 -0.04 0.04 -0.04 1.21 0.70 1hyjA9 ILE 34 HG23 -0.34 0.01 -0.12 -0.04 0.93 0.44 1hyjA9 ILE 34 HD13 -1.36 0.07 -0.07 -0.04 0.88 -0.52 1hyjA9 PHE 35 H 0.20 0.41 0.04 -0.55 8.34 8.44 1hyjA9 PHE 35 HA 0.15 -0.07 0.86 -0.75 4.62 4.81 1hyjA9 PHE 35 HB2 0.16 0.34 0.09 -0.04 3.15 3.70 1hyjA9 PHE 35 HB3 0.11 -0.14 0.08 -0.04 3.06 3.07 1hyjA9 PHE 35 HD2 0.07 -0.05 0.10 -0.04 7.28 7.37 1hyjA9 PHE 35 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.33 1hyjA9 PHE 35 HZ 0.05 0.08 -0.04 -0.04 7.32 7.36 1hyjA9 CYS 36 H 0.27 -0.08 0.16 -0.55 8.50 8.30 1hyjA9 CYS 36 HA 0.56 0.36 0.69 -0.75 4.58 5.43 1hyjA9 CYS 36 HB2 0.04 -0.14 0.12 -0.04 2.97 2.96 1hyjA9 CYS 36 HB3 0.08 -0.02 0.20 -0.04 2.97 3.18 1hyjA9 ALA 37 H 0.22 0.14 0.16 -0.55 8.40 8.38 1hyjA9 ALA 37 HA -0.55 0.20 0.34 -0.75 4.34 3.58 1hyjA9 ALA 37 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1hyjA9 GLU 38 H -0.01 0.04 -0.01 -0.55 8.60 8.07 1hyjA9 GLU 38 HA -0.05 0.15 0.34 -0.75 4.29 3.98 1hyjA9 GLU 38 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 1hyjA9 GLU 38 HB3 -0.04 -0.19 0.10 -0.04 1.99 1.82 1hyjA9 GLU 38 HG2 -0.05 0.07 0.03 -0.04 2.34 2.35 1hyjA9 GLU 38 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 1hyjA9 CYS 39 H -0.02 -0.08 -0.25 -0.55 8.50 7.60 1hyjA9 CYS 39 HA -0.15 0.01 0.40 -0.75 4.58 4.09 1hyjA9 CYS 39 HB2 0.08 0.10 0.11 -0.04 2.97 3.22 1hyjA9 CYS 39 HB3 -0.40 0.00 0.08 -0.04 2.97 2.61 1hyjA9 SER 40 H 0.02 0.39 -0.22 -0.55 8.46 8.10 1hyjA9 SER 40 HA 0.06 0.21 0.35 -0.75 4.49 4.36 1hyjA9 SER 40 HB2 0.14 -0.11 -0.18 -0.04 3.95 3.77 1hyjA9 SER 40 HB3 0.13 0.04 -0.03 -0.04 3.93 4.03 1hyjA9 ALA 41 H -0.05 0.22 -0.73 -0.55 8.40 7.29 1hyjA9 ALA 41 HA -0.06 -0.07 0.37 -0.75 4.34 3.82 1hyjA9 ALA 41 HB3 -0.05 -0.03 0.06 -0.04 1.41 1.34 1hyjA9 LYS 42 H 0.01 0.11 -0.31 -0.55 8.42 7.67 1hyjA9 LYS 42 HA 0.07 0.11 0.75 -0.75 4.32 4.51 1hyjA9 LYS 42 HB2 -0.11 0.02 0.06 -0.04 1.87 1.80 1hyjA9 LYS 42 HB3 -0.16 -0.05 0.00 -0.04 1.79 1.54 1hyjA9 LYS 42 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 1hyjA9 LYS 42 HG3 0.45 0.08 -0.25 -0.04 1.46 1.70 1hyjA9 LYS 42 HD2 -0.28 -0.12 -0.14 -0.04 1.69 1.11 1hyjA9 LYS 42 HD3 -1.89 0.03 -0.07 -0.04 1.68 -0.29 1hyjA9 LYS 42 HE2 -0.46 0.01 -0.01 -0.04 2.99 2.49 1hyjA9 LYS 42 HE3 -0.24 0.02 0.00 -0.04 2.99 2.73 1hyjA9 ASN 43 H 0.29 0.15 0.17 -0.55 8.53 8.60 1hyjA9 ASN 43 HA 0.09 -0.01 1.03 -0.75 4.76 5.11 1hyjA9 ASN 43 HB2 0.03 -0.05 -0.25 -0.04 2.88 2.57 1hyjA9 ASN 43 HB3 0.03 0.02 -0.44 -0.04 2.79 2.36 1hyjA9 ASN 43 HD21 0.06 -0.02 -0.03 -0.04 7.03 7.00 1hyjA9 ASN 43 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 1hyjA9 ALA 44 H -0.14 0.80 0.26 -0.55 8.40 8.77 1hyjA9 ALA 44 HA -0.47 0.19 0.90 -0.75 4.34 4.21 1hyjA9 ALA 44 HB3 -0.54 -0.01 -0.10 -0.04 1.41 0.72 1hyjA9 LEU 45 H -0.15 0.18 0.10 -0.55 8.37 7.95 1hyjA9 LEU 45 HA -0.05 0.09 0.56 -0.75 4.35 4.20 1hyjA9 LEU 45 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.58 1hyjA9 LEU 45 HB3 -0.04 0.06 -0.10 -0.04 1.64 1.52 1hyjA9 LEU 45 HG -0.02 -0.06 -0.27 -0.04 1.64 1.25 1hyjA9 LEU 45 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 1hyjA9 LEU 45 HD23 -0.02 0.00 -0.34 -0.04 0.89 0.49 1hyjA9 THR 46 H -0.03 0.30 0.17 -0.55 8.28 8.17 1hyjA9 THR 46 HA -0.04 0.23 0.78 -0.75 4.39 4.60 1hyjA9 THR 46 HB -0.01 -0.03 0.08 -0.04 4.32 4.31 1hyjA9 THR 46 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1hyjA9 PRO 47 HA -0.01 0.15 0.37 -0.51 4.44 4.43 1hyjA9 PRO 47 HB2 -0.01 0.02 0.01 -0.04 2.28 2.27 1hyjA9 PRO 47 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1hyjA9 PRO 47 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1hyjA9 PRO 47 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1hyjA9 PRO 47 HD2 -0.02 0.00 0.23 -0.04 3.68 3.86 1hyjA9 PRO 47 HD3 -0.02 0.28 0.21 -0.04 3.65 4.08 1hyjA9 SER 48 H -0.01 -0.04 -0.34 -0.55 8.46 7.52 1hyjA9 SER 48 HA -0.00 0.08 0.46 -0.75 4.49 4.27 1hyjA9 SER 48 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 1hyjA9 SER 48 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1hyjA9 SER 49 H -0.01 -0.06 -0.13 -0.55 8.46 7.72 1hyjA9 SER 49 HA -0.00 0.20 0.70 -0.75 4.49 4.64 1hyjA9 SER 49 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1hyjA9 SER 49 HB3 -0.00 -0.11 0.20 -0.04 3.93 3.97 1hyjA9 LYS 50 H -0.00 0.05 0.12 -0.55 8.42 8.04 1hyjA9 LYS 50 HA -0.01 0.29 0.78 -0.75 4.32 4.63 1hyjA9 LYS 50 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 1hyjA9 LYS 50 HB3 -0.00 0.06 -0.17 -0.04 1.79 1.64 1hyjA9 LYS 50 HG2 -0.00 -0.09 -0.01 -0.04 1.46 1.32 1hyjA9 LYS 50 HG3 -0.00 0.00 -0.11 -0.04 1.46 1.31 1hyjA9 LYS 50 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 1hyjA9 LYS 50 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1hyjA9 LYS 50 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1hyjA9 LYS 50 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1hyjA9 LYS 51 H -0.01 0.02 0.08 -0.55 8.42 7.96 1hyjA9 LYS 51 HA -0.00 0.27 0.91 -0.75 4.32 4.74 1hyjA9 LYS 51 HB2 -0.00 -0.12 0.05 -0.04 1.87 1.76 1hyjA9 LYS 51 HB3 -0.00 0.10 -0.06 -0.04 1.79 1.79 1hyjA9 LYS 51 HG2 0.00 0.10 -0.00 -0.04 1.46 1.51 1hyjA9 LYS 51 HG3 -0.00 -0.09 -0.25 -0.04 1.46 1.08 1hyjA9 LYS 51 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1hyjA9 LYS 51 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1hyjA9 LYS 51 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1hyjA9 LYS 51 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1hyjA9 PRO 52 HA -0.03 0.12 0.28 -0.51 4.44 4.29 1hyjA9 PRO 52 HB2 0.00 0.02 -0.12 -0.04 2.28 2.14 1hyjA9 PRO 52 HB3 -0.00 0.02 -0.11 -0.04 2.02 1.88 1hyjA9 PRO 52 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1hyjA9 PRO 52 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1hyjA9 PRO 52 HD2 0.00 0.07 0.16 -0.04 3.68 3.88 1hyjA9 PRO 52 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 1hyjA9 VAL 53 H -0.04 0.52 0.41 -0.55 8.24 8.58 1hyjA9 VAL 53 HA 0.00 0.05 0.53 -0.75 4.13 3.95 1hyjA9 VAL 53 HB -0.03 0.07 0.13 -0.04 2.12 2.25 1hyjA9 VAL 53 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1hyjA9 VAL 53 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1hyjA9 ARG 54 H 0.02 0.10 0.19 -0.55 8.46 8.22 1hyjA9 ARG 54 HA 0.05 0.18 0.58 -0.75 4.34 4.40 1hyjA9 ARG 54 HB2 0.04 -0.03 0.19 -0.04 1.90 2.06 1hyjA9 ARG 54 HB3 0.07 -0.08 0.11 -0.04 1.80 1.85 1hyjA9 ARG 54 HG2 0.04 -0.07 -0.02 -0.04 1.67 1.58 1hyjA9 ARG 54 HG3 0.05 0.29 0.04 -0.04 1.67 2.01 1hyjA9 ARG 54 HD2 0.03 0.05 -0.11 -0.04 3.22 3.15 1hyjA9 ARG 54 HD3 0.03 -0.07 0.00 -0.04 3.22 3.13 1hyjA9 VAL 55 H 0.10 0.59 0.42 -0.55 8.24 8.79 1hyjA9 VAL 55 HA 0.13 -0.08 0.81 -0.75 4.13 4.24 1hyjA9 VAL 55 HB 0.06 -0.18 0.04 -0.04 2.12 2.01 1hyjA9 VAL 55 HG13 0.00 0.05 -0.40 -0.04 0.97 0.58 1hyjA9 VAL 55 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.77 1hyjA9 CYS 56 H 0.15 -0.07 0.14 -0.55 8.50 8.18 1hyjA9 CYS 56 HA -0.06 0.52 0.30 -0.75 4.58 4.58 1hyjA9 CYS 56 HB2 -0.62 -0.07 0.16 -0.04 2.97 2.41 1hyjA9 CYS 56 HB3 -0.58 0.04 0.05 -0.04 2.97 2.44 1hyjA9 ASP 57 H -0.15 0.14 0.22 -0.55 8.40 8.05 1hyjA9 ASP 57 HA 0.01 0.18 0.43 -0.75 4.63 4.49 1hyjA9 ASP 57 HB2 -0.09 0.07 0.08 -0.04 2.71 2.72 1hyjA9 ASP 57 HB3 -0.12 0.09 0.16 -0.04 2.70 2.79 1hyjA9 ALA 58 H -0.07 -0.02 -0.23 -0.55 8.40 7.53 1hyjA9 ALA 58 HA 0.02 0.15 0.38 -0.75 4.34 4.15 1hyjA9 ALA 58 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1hyjA9 CYS 59 H 0.08 0.01 -0.15 -0.55 8.50 7.89 1hyjA9 CYS 59 HA 0.06 0.08 0.33 -0.75 4.58 4.31 1hyjA9 CYS 59 HB2 0.10 -0.13 0.09 -0.04 2.97 3.00 1hyjA9 CYS 59 HB3 0.03 0.13 -0.11 -0.04 2.97 2.97 1hyjA9 PHE 60 H 0.20 0.32 -0.45 -0.55 8.34 7.86 1hyjA9 PHE 60 HA 0.00 0.02 0.22 -0.75 4.62 4.10 1hyjA9 PHE 60 HB2 -0.02 0.10 0.09 -0.04 3.15 3.28 1hyjA9 PHE 60 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 1hyjA9 PHE 60 HD2 -0.01 0.09 -0.16 -0.04 7.28 7.16 1hyjA9 PHE 60 HE2 -0.01 -0.08 -0.25 -0.04 7.38 7.00 1hyjA9 PHE 60 HZ -0.01 0.05 0.08 -0.04 7.32 7.40 1hyjA9 ASN 61 H 0.15 0.35 -0.52 -0.55 8.53 7.96 1hyjA9 ASN 61 HA 0.10 0.08 0.53 -0.75 4.76 4.71 1hyjA9 ASN 61 HB2 0.06 0.09 0.19 -0.04 2.88 3.17 1hyjA9 ASN 61 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 1hyjA9 ASN 61 HD21 0.07 0.02 -0.04 -0.04 7.03 7.04 1hyjA9 ASN 61 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1hyjA9 ASP 62 H 0.06 0.36 0.07 -0.55 8.40 8.34 1hyjA9 ASP 62 HA 0.03 0.01 0.37 -0.75 4.63 4.28 1hyjA9 ASP 62 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 1hyjA9 ASP 62 HB3 0.04 -0.01 0.10 -0.04 2.70 2.78 1hyjA9 LEU 63 H 0.01 0.55 -0.49 -0.55 8.37 7.90 1hyjA9 LEU 63 HA -0.01 0.07 0.58 -0.75 4.35 4.24 1hyjA9 LEU 63 HB2 -0.09 0.10 -0.03 -0.04 1.64 1.58 1hyjA9 LEU 63 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.47 1hyjA9 LEU 63 HG -0.01 -0.08 -0.15 -0.04 1.64 1.35 1hyjA9 LEU 63 HD13 -0.08 -0.04 -0.18 -0.04 0.93 0.59 1hyjA9 LEU 63 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1hyjA9 GLN 64 H 0.02 0.30 -0.13 -0.55 8.47 8.11 1hyjA9 GLN 64 HA 0.01 -0.02 0.39 -0.75 4.36 3.98 1hyjA9 GLN 64 HB2 0.10 0.27 0.30 -0.04 2.15 2.78 1hyjA9 GLN 64 HB3 0.06 -0.00 0.09 -0.04 2.02 2.12 1hyjA9 GLN 64 HG2 0.08 -0.08 0.04 -0.04 2.40 2.40 1hyjA9 GLN 64 HG3 0.04 -0.01 0.09 -0.04 2.39 2.48 1hyjA9 GLN 64 HE21 0.24 -0.01 0.03 -0.04 6.97 7.19 1hyjA9 GLN 64 HE22 0.13 -0.05 0.04 -0.04 7.69 7.76 1hyjA9 GLY 65 H 0.02 0.12 -0.87 -0.55 8.43 7.14 1hyjA9 GLY 65 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 1hyjA9 GLY 65 HA3 0.01 0.01 0.10 -0.51 4.01 3.62