============================================================================= 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 5.410 -6.831 -0.996 -99.200 -91.000 TRP6 3 1.020 6.407 -8.512 -2.388 -99.200 -91.000 PHE 19 1.000 4.626 6.557 -7.871 -99.200 -91.000 HIS 26 0.900 -1.062 4.024 -3.183 -99.200 -91.000 HIS 27 0.900 3.660 -1.080 -2.270 -99.200 -91.000 PHE 35 1.000 1.170 -2.009 -10.727 -99.200 -91.000 PHE 60 1.000 -11.300 -5.664 -8.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hyiA4 ARG 1 HA 0.03 0.08 0.16 -0.75 4.34 3.85 1hyiA4 ARG 1 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.80 1hyiA4 ARG 1 HB3 0.01 0.01 -0.04 -0.04 1.80 1.75 1hyiA4 ARG 1 HG2 0.02 0.06 0.05 -0.04 1.67 1.76 1hyiA4 ARG 1 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 1hyiA4 ARG 1 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1hyiA4 ARG 1 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1hyiA4 LYS 2 H 0.05 0.16 -0.01 -0.55 8.42 8.06 1hyiA4 LYS 2 HA 0.02 0.21 0.76 -0.75 4.32 4.55 1hyiA4 LYS 2 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.90 1hyiA4 LYS 2 HB3 -0.02 0.01 -0.21 -0.04 1.79 1.52 1hyiA4 LYS 2 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1hyiA4 LYS 2 HG3 -0.15 0.00 -0.20 -0.04 1.46 1.07 1hyiA4 LYS 2 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.45 1hyiA4 LYS 2 HD3 -0.11 0.01 0.00 -0.04 1.68 1.54 1hyiA4 LYS 2 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.86 1hyiA4 LYS 2 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1hyiA4 TRP 3 H 0.17 0.16 -0.26 -0.55 7.97 7.49 1hyiA4 TRP 3 HA -0.09 0.28 0.82 -0.75 4.62 4.87 1hyiA4 TRP 3 HB2 -0.15 0.01 -0.11 -0.04 3.23 2.94 1hyiA4 TRP 3 HB3 -0.31 -0.06 0.05 -0.04 3.23 2.87 1hyiA4 TRP 3 HD1 -0.16 0.01 -0.01 -0.04 7.22 7.01 1hyiA4 TRP 3 HE1 -0.05 0.01 0.06 -0.04 10.20 10.18 1hyiA4 TRP 3 HE3 -0.08 0.00 -0.22 -0.04 7.59 7.25 1hyiA4 TRP 3 HZ2 -0.03 0.16 -0.03 -0.04 7.44 7.50 1hyiA4 TRP 3 HZ3 -0.04 -0.00 -0.06 -0.04 7.13 6.99 1hyiA4 TRP 3 HH2 -0.03 0.05 -0.06 -0.04 7.19 7.11 1hyiA4 ALA 4 H -0.40 0.14 -0.02 -0.55 8.40 7.57 1hyiA4 ALA 4 HA -0.12 0.14 0.29 -0.75 4.34 3.90 1hyiA4 ALA 4 HB3 -0.50 -0.01 -0.05 -0.04 1.41 0.82 1hyiA4 GLU 5 H 0.06 0.69 0.31 -0.55 8.60 9.12 1hyiA4 GLU 5 HA 0.03 0.10 0.32 -0.75 4.29 3.98 1hyiA4 GLU 5 HB2 -0.01 0.12 -0.67 -0.04 2.09 1.48 1hyiA4 GLU 5 HB3 0.01 -0.34 0.10 -0.04 1.99 1.72 1hyiA4 GLU 5 HG2 0.02 -0.07 0.00 -0.04 2.34 2.25 1hyiA4 GLU 5 HG3 0.02 0.10 0.01 -0.04 2.34 2.42 1hyiA4 ASP 6 H 0.00 0.99 0.12 -0.55 8.40 8.96 1hyiA4 ASP 6 HA 0.08 -0.01 0.20 -0.75 4.63 4.14 1hyiA4 ASP 6 HB2 0.05 -0.23 -0.89 -0.04 2.71 1.60 1hyiA4 ASP 6 HB3 0.05 0.16 0.07 -0.04 2.70 2.93 1hyiA4 ASN 7 H 0.02 -0.20 -0.42 -0.55 8.53 7.39 1hyiA4 ASN 7 HA 0.01 0.09 0.37 -0.75 4.76 4.48 1hyiA4 ASN 7 HB2 0.02 0.34 -0.35 -0.04 2.88 2.85 1hyiA4 ASN 7 HB3 0.02 -0.07 -0.14 -0.04 2.79 2.55 1hyiA4 ASN 7 HD21 0.01 0.11 0.11 -0.04 7.03 7.22 1hyiA4 ASN 7 HD22 0.01 -0.05 0.01 -0.04 7.74 7.66 1hyiA4 GLU 8 H 0.02 0.12 -0.03 -0.55 8.60 8.17 1hyiA4 GLU 8 HA 0.02 0.17 0.48 -0.75 4.29 4.20 1hyiA4 GLU 8 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 1hyiA4 GLU 8 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.91 1hyiA4 GLU 8 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 1hyiA4 GLU 8 HG3 0.02 0.03 0.12 -0.04 2.34 2.47 1hyiA4 VAL 9 H 0.03 -0.11 -0.33 -0.55 8.24 7.29 1hyiA4 VAL 9 HA 0.05 0.18 0.76 -0.75 4.13 4.37 1hyiA4 VAL 9 HB 0.07 -0.02 0.06 -0.04 2.12 2.18 1hyiA4 VAL 9 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 1hyiA4 VAL 9 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.81 1hyiA4 GLN 10 H 0.08 0.24 0.00 -0.55 8.47 8.25 1hyiA4 GLN 10 HA 0.33 0.18 0.74 -0.75 4.36 4.85 1hyiA4 GLN 10 HB2 0.06 0.01 0.06 -0.04 2.15 2.24 1hyiA4 GLN 10 HB3 0.12 0.03 0.06 -0.04 2.02 2.19 1hyiA4 GLN 10 HG2 0.06 0.04 -0.17 -0.04 2.40 2.28 1hyiA4 GLN 10 HG3 0.08 -0.06 -1.01 -0.04 2.39 1.36 1hyiA4 GLN 10 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.92 1hyiA4 GLN 10 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.61 1hyiA4 ASN 11 H 0.22 0.14 -0.33 -0.55 8.53 8.01 1hyiA4 ASN 11 HA -0.75 0.10 0.55 -0.75 4.76 3.91 1hyiA4 ASN 11 HB2 -0.09 0.12 -0.43 -0.04 2.88 2.43 1hyiA4 ASN 11 HB3 -0.07 -0.02 -0.04 -0.04 2.79 2.63 1hyiA4 ASN 11 HD21 -0.12 0.19 -0.25 -0.04 7.03 6.81 1hyiA4 ASN 11 HD22 -0.12 -0.01 -0.09 -0.04 7.74 7.47 1hyiA4 CYS 12 H -1.39 0.29 0.08 -0.55 8.50 6.94 1hyiA4 CYS 12 HA 0.36 0.23 0.29 -0.75 4.58 4.71 1hyiA4 CYS 12 HB2 0.22 0.03 0.16 -0.04 2.97 3.34 1hyiA4 CYS 12 HB3 -0.17 -0.17 0.15 -0.04 2.97 2.75 1hyiA4 MET 13 H 0.32 0.45 0.50 -0.55 8.47 9.19 1hyiA4 MET 13 HA 0.08 0.25 0.69 -0.75 4.52 4.79 1hyiA4 MET 13 HB2 0.48 -0.18 0.15 -0.04 2.15 2.56 1hyiA4 MET 13 HB3 0.20 0.07 0.07 -0.04 2.03 2.32 1hyiA4 MET 13 HG2 0.04 0.18 0.08 -0.04 2.63 2.89 1hyiA4 MET 13 HG3 -0.03 -0.02 0.26 -0.04 2.56 2.73 1hyiA4 MET 13 HE3 0.04 0.04 0.04 -0.04 2.10 2.18 1hyiA4 ALA 14 H 0.27 -0.12 0.11 -0.55 8.40 8.11 1hyiA4 ALA 14 HA 0.02 0.25 0.58 -0.75 4.34 4.44 1hyiA4 ALA 14 HB3 -0.12 -0.01 0.17 -0.04 1.41 1.41 1hyiA4 CYS 15 H 0.00 -0.05 0.13 -0.55 8.50 8.03 1hyiA4 CYS 15 HA -0.02 0.14 0.32 -0.75 4.58 4.26 1hyiA4 CYS 15 HB2 0.01 -0.23 0.16 -0.04 2.97 2.87 1hyiA4 CYS 15 HB3 -0.02 0.10 -0.00 -0.04 2.97 3.01 1hyiA4 GLY 16 H -0.01 -0.24 -0.87 -0.55 8.43 6.77 1hyiA4 GLY 16 HA2 -0.07 0.40 0.02 -0.51 4.01 3.85 1hyiA4 GLY 16 HA3 -0.05 0.15 0.28 -0.51 4.01 3.89 1hyiA4 LYS 17 H -0.17 -0.18 -0.23 -0.55 8.42 7.29 1hyiA4 LYS 17 HA -0.12 0.21 0.60 -0.75 4.32 4.26 1hyiA4 LYS 17 HB2 -0.08 0.10 -0.07 -0.04 1.87 1.78 1hyiA4 LYS 17 HB3 -0.07 -0.00 -0.07 -0.04 1.79 1.60 1hyiA4 LYS 17 HG2 -0.32 -0.22 0.15 -0.04 1.46 1.03 1hyiA4 LYS 17 HG3 -0.28 0.08 -0.20 -0.04 1.46 1.02 1hyiA4 LYS 17 HD2 0.04 -0.11 0.05 -0.04 1.69 1.63 1hyiA4 LYS 17 HD3 0.20 -0.03 0.05 -0.04 1.68 1.87 1hyiA4 LYS 17 HE2 0.06 0.03 -0.06 -0.04 2.99 2.97 1hyiA4 LYS 17 HE3 -0.01 0.11 -0.05 -0.04 2.99 3.00 1hyiA4 GLY 18 H -0.13 0.19 0.12 -0.55 8.43 8.07 1hyiA4 GLY 18 HA2 -0.24 0.13 0.59 -0.51 4.01 3.99 1hyiA4 GLY 18 HA3 -0.09 0.03 0.43 -0.51 4.01 3.86 1hyiA4 PHE 19 H -0.65 0.11 0.13 -0.55 8.34 7.37 1hyiA4 PHE 19 HA 0.01 -0.11 0.11 -0.75 4.62 3.88 1hyiA4 PHE 19 HB2 0.00 0.06 -0.11 -0.04 3.15 3.06 1hyiA4 PHE 19 HB3 0.00 0.05 -0.09 -0.04 3.06 2.98 1hyiA4 PHE 19 HD2 0.01 -0.00 -0.33 -0.04 7.28 6.92 1hyiA4 PHE 19 HE2 0.03 -0.05 -0.17 -0.04 7.38 7.14 1hyiA4 PHE 19 HZ 0.05 -0.11 -0.36 -0.04 7.32 6.86 1hyiA4 SER 20 H 0.18 0.29 0.09 -0.55 8.46 8.48 1hyiA4 SER 20 HA 0.07 0.15 0.45 -0.75 4.49 4.40 1hyiA4 SER 20 HB2 0.04 -0.32 0.18 -0.04 3.95 3.81 1hyiA4 SER 20 HB3 0.04 0.10 0.20 -0.04 3.93 4.22 1hyiA4 VAL 21 H 0.03 0.14 0.18 -0.55 8.24 8.04 1hyiA4 VAL 21 HA 0.02 0.17 0.57 -0.75 4.13 4.13 1hyiA4 VAL 21 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1hyiA4 VAL 21 HG13 0.02 0.00 0.02 -0.04 0.97 0.97 1hyiA4 VAL 21 HG23 0.02 -0.02 0.08 -0.04 0.95 0.99 1hyiA4 THR 22 H 0.03 -0.06 -0.04 -0.55 8.28 7.67 1hyiA4 THR 22 HA 0.02 0.17 0.62 -0.75 4.39 4.46 1hyiA4 THR 22 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 1hyiA4 THR 22 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1hyiA4 VAL 23 H 0.06 -0.07 -0.12 -0.55 8.24 7.57 1hyiA4 VAL 23 HA 0.08 0.11 0.59 -0.75 4.13 4.15 1hyiA4 VAL 23 HB 0.13 -0.05 -0.01 -0.04 2.12 2.16 1hyiA4 VAL 23 HG13 0.27 -0.01 -0.16 -0.04 0.97 1.03 1hyiA4 VAL 23 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1hyiA4 ARG 24 H 0.12 0.04 0.17 -0.55 8.46 8.24 1hyiA4 ARG 24 HA -0.01 0.29 0.83 -0.75 4.34 4.70 1hyiA4 ARG 24 HB2 0.14 -0.18 0.09 -0.04 1.90 1.92 1hyiA4 ARG 24 HB3 0.10 0.10 0.06 -0.04 1.80 2.02 1hyiA4 ARG 24 HG2 0.03 0.17 -0.25 -0.04 1.67 1.58 1hyiA4 ARG 24 HG3 0.06 -0.03 -0.05 -0.04 1.67 1.61 1hyiA4 ARG 24 HD2 0.04 0.05 -0.02 -0.04 3.22 3.24 1hyiA4 ARG 24 HD3 0.09 -0.06 -0.01 -0.04 3.22 3.21 1hyiA4 ARG 25 H -0.33 0.26 0.17 -0.55 8.46 8.02 1hyiA4 ARG 25 HA -1.39 0.02 0.84 -0.75 4.34 3.05 1hyiA4 ARG 25 HB2 -2.45 -0.03 -0.04 -0.04 1.90 -0.66 1hyiA4 ARG 25 HB3 -0.70 0.05 0.06 -0.04 1.80 1.16 1hyiA4 ARG 25 HG2 -0.50 -0.00 -0.18 -0.04 1.67 0.95 1hyiA4 ARG 25 HG3 -0.57 -0.00 -0.30 -0.04 1.67 0.75 1hyiA4 ARG 25 HD2 -0.18 0.01 -0.13 -0.04 3.22 2.88 1hyiA4 ARG 25 HD3 -0.23 0.09 -0.08 -0.04 3.22 2.96 1hyiA4 HIS 26 H -0.25 0.31 0.23 -0.55 8.41 8.15 1hyiA4 HIS 26 HA -0.52 0.18 0.70 -0.75 4.63 4.24 1hyiA4 HIS 26 HB2 -0.05 -0.03 -0.40 -0.04 3.26 2.75 1hyiA4 HIS 26 HB3 -0.10 -0.05 -0.13 -0.04 3.20 2.88 1hyiA4 HIS 26 HD2 -0.11 0.01 -0.02 -0.04 6.97 6.81 1hyiA4 HIS 26 HE1 -0.07 -0.01 -0.06 -0.04 7.75 7.56 1hyiA4 HIS 27 H -0.43 0.29 0.14 -0.55 8.41 7.87 1hyiA4 HIS 27 HA -0.30 -0.23 0.96 -0.75 4.63 4.30 1hyiA4 HIS 27 HB2 -0.37 0.04 0.09 -0.04 3.26 2.98 1hyiA4 HIS 27 HB3 -0.24 -0.02 0.08 -0.04 3.20 2.98 1hyiA4 HIS 27 HD2 -0.13 0.02 -0.11 -0.04 6.97 6.70 1hyiA4 HIS 27 HE1 0.01 0.05 0.03 -0.04 7.75 7.79 1hyiA4 CYS 28 H -0.34 0.05 0.13 -0.55 8.50 7.79 1hyiA4 CYS 28 HA 0.12 0.22 0.46 -0.75 4.58 4.64 1hyiA4 CYS 28 HB2 0.17 -0.03 0.24 -0.04 2.97 3.30 1hyiA4 CYS 28 HB3 0.47 0.00 0.16 -0.04 2.97 3.56 1hyiA4 ARG 29 H 0.09 0.54 0.33 -0.55 8.46 8.86 1hyiA4 ARG 29 HA -0.13 0.08 0.47 -0.75 4.34 4.01 1hyiA4 ARG 29 HB2 0.18 0.05 0.10 -0.04 1.90 2.19 1hyiA4 ARG 29 HB3 0.41 0.03 0.17 -0.04 1.80 2.36 1hyiA4 ARG 29 HG2 0.13 0.02 0.06 -0.04 1.67 1.84 1hyiA4 ARG 29 HG3 0.17 0.07 0.21 -0.04 1.67 2.07 1hyiA4 ARG 29 HD2 0.23 0.00 0.07 -0.04 3.22 3.48 1hyiA4 ARG 29 HD3 0.39 -0.01 0.04 -0.04 3.22 3.60 1hyiA4 GLN 30 H 0.05 -0.18 -0.53 -0.55 8.47 7.26 1hyiA4 GLN 30 HA 0.11 0.22 0.57 -0.75 4.36 4.50 1hyiA4 GLN 30 HB2 0.09 -0.03 0.09 -0.04 2.15 2.26 1hyiA4 GLN 30 HB3 0.08 -0.18 0.14 -0.04 2.02 2.02 1hyiA4 GLN 30 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.37 1hyiA4 GLN 30 HG3 0.07 0.08 -0.04 -0.04 2.39 2.45 1hyiA4 GLN 30 HE21 0.09 0.01 -0.09 -0.04 6.97 6.94 1hyiA4 GLN 30 HE22 0.10 0.09 -0.04 -0.04 7.69 7.80 1hyiA4 CYS 31 H 0.03 -0.11 0.05 -0.55 8.50 7.92 1hyiA4 CYS 31 HA 0.02 0.21 0.56 -0.75 4.58 4.61 1hyiA4 CYS 31 HB2 0.03 -0.15 0.02 -0.04 2.97 2.83 1hyiA4 CYS 31 HB3 0.02 0.09 -0.00 -0.04 2.97 3.04 1hyiA4 GLY 32 H -0.22 -0.07 -0.05 -0.55 8.43 7.55 1hyiA4 GLY 32 HA2 -0.91 0.09 0.32 -0.51 4.01 3.00 1hyiA4 GLY 32 HA3 -0.63 0.22 0.72 -0.51 4.01 3.81 1hyiA4 ASN 33 H -0.47 0.12 0.25 -0.55 8.53 7.88 1hyiA4 ASN 33 HA -0.31 0.31 0.82 -0.75 4.76 4.82 1hyiA4 ASN 33 HB2 -0.67 -0.16 0.00 -0.04 2.88 2.01 1hyiA4 ASN 33 HB3 -0.83 -0.07 0.06 -0.04 2.79 1.90 1hyiA4 ASN 33 HD21 0.21 -0.13 -0.09 -0.04 7.03 6.97 1hyiA4 ASN 33 HD22 0.04 0.11 -0.11 -0.04 7.74 7.75 1hyiA4 ILE 34 H -0.33 0.21 0.15 -0.55 8.25 7.73 1hyiA4 ILE 34 HA -0.15 0.30 1.11 -0.75 4.18 4.68 1hyiA4 ILE 34 HB 0.00 0.02 0.17 -0.04 1.89 2.04 1hyiA4 ILE 34 HG12 -0.10 -0.05 -0.25 -0.04 1.49 1.05 1hyiA4 ILE 34 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.12 1hyiA4 ILE 34 HG23 0.28 0.01 -0.23 -0.04 0.93 0.94 1hyiA4 ILE 34 HD13 0.02 0.05 -0.06 -0.04 0.88 0.85 1hyiA4 PHE 35 H -0.11 0.39 0.25 -0.55 8.34 8.32 1hyiA4 PHE 35 HA 0.12 -0.12 1.00 -0.75 4.62 4.86 1hyiA4 PHE 35 HB2 0.05 0.07 -0.15 -0.04 3.15 3.07 1hyiA4 PHE 35 HB3 0.05 -0.08 0.02 -0.04 3.06 3.00 1hyiA4 PHE 35 HD2 0.04 -0.05 -0.07 -0.04 7.28 7.16 1hyiA4 PHE 35 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 1hyiA4 PHE 35 HZ -0.00 0.13 -0.03 -0.04 7.32 7.37 1hyiA4 CYS 36 H 0.30 -0.02 0.28 -0.55 8.50 8.52 1hyiA4 CYS 36 HA 0.45 0.28 0.67 -0.75 4.58 5.22 1hyiA4 CYS 36 HB2 0.26 0.15 0.19 -0.04 2.97 3.53 1hyiA4 CYS 36 HB3 0.34 0.05 0.21 -0.04 2.97 3.52 1hyiA4 ALA 37 H 0.18 0.46 0.05 -0.55 8.40 8.54 1hyiA4 ALA 37 HA -0.80 0.11 0.13 -0.75 4.34 3.02 1hyiA4 ALA 37 HB3 -0.15 0.05 0.01 -0.04 1.41 1.27 1hyiA4 GLU 38 H 0.02 -0.10 -0.81 -0.55 8.60 7.17 1hyiA4 GLU 38 HA -0.06 0.18 0.48 -0.75 4.29 4.14 1hyiA4 GLU 38 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1hyiA4 GLU 38 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1hyiA4 GLU 38 HG2 -0.03 0.07 0.04 -0.04 2.34 2.37 1hyiA4 GLU 38 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 1hyiA4 CYS 39 H 0.03 0.20 0.02 -0.55 8.50 8.20 1hyiA4 CYS 39 HA -0.10 0.15 0.63 -0.75 4.58 4.50 1hyiA4 CYS 39 HB2 0.09 -0.14 0.28 -0.04 2.97 3.16 1hyiA4 CYS 39 HB3 -0.29 -0.01 0.07 -0.04 2.97 2.70 1hyiA4 SER 40 H 0.04 0.48 -0.26 -0.55 8.46 8.17 1hyiA4 SER 40 HA 0.07 0.11 0.33 -0.75 4.49 4.26 1hyiA4 SER 40 HB2 0.12 0.02 -0.30 -0.04 3.95 3.75 1hyiA4 SER 40 HB3 0.05 0.11 -0.12 -0.04 3.93 3.93 1hyiA4 ALA 41 H -0.08 0.07 -1.04 -0.55 8.40 6.81 1hyiA4 ALA 41 HA -0.13 0.06 0.37 -0.75 4.34 3.88 1hyiA4 ALA 41 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.34 1hyiA4 LYS 42 H -0.13 0.02 -0.24 -0.55 8.42 7.52 1hyiA4 LYS 42 HA -0.41 0.06 0.51 -0.75 4.32 3.72 1hyiA4 LYS 42 HB2 -0.14 -0.08 0.06 -0.04 1.87 1.67 1hyiA4 LYS 42 HB3 -0.77 0.04 -0.06 -0.04 1.79 0.96 1hyiA4 LYS 42 HG2 -0.33 0.06 -0.04 -0.04 1.46 1.11 1hyiA4 LYS 42 HG3 -0.18 -0.07 0.08 -0.04 1.46 1.25 1hyiA4 LYS 42 HD2 -0.13 -0.07 0.03 -0.04 1.69 1.49 1hyiA4 LYS 42 HD3 -0.70 0.03 -0.02 -0.04 1.68 0.95 1hyiA4 LYS 42 HE2 -0.30 0.03 -0.01 -0.04 2.99 2.67 1hyiA4 LYS 42 HE3 -0.45 0.05 -0.00 -0.04 2.99 2.54 1hyiA4 ASN 43 H -0.23 0.17 0.22 -0.55 8.53 8.14 1hyiA4 ASN 43 HA 0.12 0.13 0.87 -0.75 4.76 5.13 1hyiA4 ASN 43 HB2 0.03 -0.03 -0.05 -0.04 2.88 2.78 1hyiA4 ASN 43 HB3 0.06 0.02 -0.20 -0.04 2.79 2.64 1hyiA4 ASN 43 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.98 1hyiA4 ASN 43 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.61 1hyiA4 ALA 44 H 0.18 0.53 0.05 -0.55 8.40 8.61 1hyiA4 ALA 44 HA 0.25 0.13 0.81 -0.75 4.34 4.79 1hyiA4 ALA 44 HB3 0.06 0.01 -0.08 -0.04 1.41 1.36 1hyiA4 LEU 45 H 0.08 0.16 0.09 -0.55 8.37 8.16 1hyiA4 LEU 45 HA 0.05 0.12 0.51 -0.75 4.35 4.27 1hyiA4 LEU 45 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 1hyiA4 LEU 45 HB3 0.03 0.06 -0.12 -0.04 1.64 1.57 1hyiA4 LEU 45 HG 0.04 -0.09 -0.35 -0.04 1.64 1.19 1hyiA4 LEU 45 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1hyiA4 LEU 45 HD23 0.03 0.07 -0.19 -0.04 0.89 0.76 1hyiA4 THR 46 H 0.03 0.25 0.24 -0.55 8.28 8.26 1hyiA4 THR 46 HA 0.01 0.32 0.91 -0.75 4.39 4.88 1hyiA4 THR 46 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 1hyiA4 THR 46 HG23 0.03 0.01 -0.29 -0.04 1.22 0.94 1hyiA4 PRO 47 HA 0.01 0.12 0.34 -0.51 4.44 4.40 1hyiA4 PRO 47 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 1hyiA4 PRO 47 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1hyiA4 PRO 47 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1hyiA4 PRO 47 HG3 0.00 0.08 0.05 -0.04 2.03 2.13 1hyiA4 PRO 47 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 1hyiA4 PRO 47 HD3 0.00 0.24 0.16 -0.04 3.65 4.01 1hyiA4 SER 48 H 0.01 -0.04 -0.41 -0.55 8.46 7.48 1hyiA4 SER 48 HA 0.01 0.10 0.47 -0.75 4.49 4.32 1hyiA4 SER 48 HB2 0.02 -0.05 0.11 -0.04 3.95 3.98 1hyiA4 SER 48 HB3 0.02 -0.02 0.06 -0.04 3.93 3.94 1hyiA4 SER 49 H 0.02 -0.05 -0.06 -0.55 8.46 7.83 1hyiA4 SER 49 HA 0.01 0.12 0.44 -0.75 4.49 4.31 1hyiA4 SER 49 HB2 0.03 0.02 0.12 -0.04 3.95 4.07 1hyiA4 SER 49 HB3 0.03 -0.07 0.24 -0.04 3.93 4.08 1hyiA4 LYS 50 H 0.02 -0.06 0.15 -0.55 8.42 7.97 1hyiA4 LYS 50 HA 0.02 0.15 0.34 -0.75 4.32 4.06 1hyiA4 LYS 50 HB2 0.01 -0.04 0.18 -0.04 1.87 1.98 1hyiA4 LYS 50 HB3 0.01 0.34 -0.14 -0.04 1.79 1.96 1hyiA4 LYS 50 HG2 0.02 -0.12 -0.21 -0.04 1.46 1.10 1hyiA4 LYS 50 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.33 1hyiA4 LYS 50 HD2 0.01 0.04 -0.08 -0.04 1.69 1.63 1hyiA4 LYS 50 HD3 0.01 -0.00 -0.19 -0.04 1.68 1.46 1hyiA4 LYS 50 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1hyiA4 LYS 50 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.86 1hyiA4 LYS 51 H 0.03 0.07 0.26 -0.55 8.42 8.22 1hyiA4 LYS 51 HA 0.03 0.17 0.56 -0.75 4.32 4.33 1hyiA4 LYS 51 HB2 0.03 -0.13 -0.32 -0.04 1.87 1.41 1hyiA4 LYS 51 HB3 0.04 0.05 -0.10 -0.04 1.79 1.75 1hyiA4 LYS 51 HG2 0.03 -0.00 0.16 -0.04 1.46 1.60 1hyiA4 LYS 51 HG3 0.02 0.18 0.05 -0.04 1.46 1.68 1hyiA4 LYS 51 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 1hyiA4 LYS 51 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1hyiA4 LYS 51 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1hyiA4 LYS 51 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1hyiA4 PRO 52 HA 0.06 0.06 0.06 -0.51 4.44 4.12 1hyiA4 PRO 52 HB2 0.06 0.01 -0.08 -0.04 2.28 2.23 1hyiA4 PRO 52 HB3 0.05 0.03 -0.07 -0.04 2.02 2.00 1hyiA4 PRO 52 HG2 0.04 0.02 0.11 -0.04 2.03 2.17 1hyiA4 PRO 52 HG3 0.04 0.07 0.05 -0.04 2.03 2.14 1hyiA4 PRO 52 HD2 0.04 0.12 0.17 -0.04 3.68 3.96 1hyiA4 PRO 52 HD3 0.03 0.16 0.15 -0.04 3.65 3.96 1hyiA4 VAL 53 H 0.07 0.56 0.39 -0.55 8.24 8.71 1hyiA4 VAL 53 HA 0.09 -0.01 0.46 -0.75 4.13 3.90 1hyiA4 VAL 53 HB 0.08 0.15 0.24 -0.04 2.12 2.55 1hyiA4 VAL 53 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.83 1hyiA4 VAL 53 HG23 0.06 0.00 0.09 -0.04 0.95 1.06 1hyiA4 ARG 54 H 0.10 0.13 0.26 -0.55 8.46 8.40 1hyiA4 ARG 54 HA 0.09 0.10 0.51 -0.75 4.34 4.29 1hyiA4 ARG 54 HB2 0.11 0.00 0.24 -0.04 1.90 2.22 1hyiA4 ARG 54 HB3 0.13 -0.08 0.05 -0.04 1.80 1.85 1hyiA4 ARG 54 HG2 0.06 0.17 0.01 -0.04 1.67 1.86 1hyiA4 ARG 54 HG3 0.07 0.03 0.02 -0.04 1.67 1.75 1hyiA4 ARG 54 HD2 0.14 -0.09 0.02 -0.04 3.22 3.25 1hyiA4 ARG 54 HD3 0.07 0.07 -0.03 -0.04 3.22 3.29 1hyiA4 VAL 55 H 0.11 0.61 0.34 -0.55 8.24 8.75 1hyiA4 VAL 55 HA 0.16 -0.19 0.68 -0.75 4.13 4.02 1hyiA4 VAL 55 HB 0.13 -0.18 0.05 -0.04 2.12 2.08 1hyiA4 VAL 55 HG13 0.11 -0.00 -0.43 -0.04 0.97 0.62 1hyiA4 VAL 55 HG23 0.19 0.11 -0.26 -0.04 0.95 0.94 1hyiA4 CYS 56 H 0.20 -0.03 0.18 -0.55 8.50 8.31 1hyiA4 CYS 56 HA -0.01 0.39 0.62 -0.75 4.58 4.83 1hyiA4 CYS 56 HB2 -0.41 0.03 0.11 -0.04 2.97 2.66 1hyiA4 CYS 56 HB3 -0.25 -0.05 0.05 -0.04 2.97 2.68 1hyiA4 ASP 57 H -0.08 0.32 0.28 -0.55 8.40 8.37 1hyiA4 ASP 57 HA 0.09 0.12 0.37 -0.75 4.63 4.45 1hyiA4 ASP 57 HB2 -0.05 0.10 0.23 -0.04 2.71 2.94 1hyiA4 ASP 57 HB3 -0.05 -0.14 0.22 -0.04 2.70 2.68 1hyiA4 ALA 58 H -0.03 0.07 -0.10 -0.55 8.40 7.79 1hyiA4 ALA 58 HA 0.02 0.10 0.32 -0.75 4.34 4.03 1hyiA4 ALA 58 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 1hyiA4 CYS 59 H 0.06 0.01 -0.37 -0.55 8.50 7.65 1hyiA4 CYS 59 HA 0.05 0.08 0.46 -0.75 4.58 4.42 1hyiA4 CYS 59 HB2 0.12 -0.00 0.16 -0.04 2.97 3.20 1hyiA4 CYS 59 HB3 0.10 0.05 0.01 -0.04 2.97 3.09 1hyiA4 PHE 60 H 0.20 0.84 -0.10 -0.55 8.34 8.73 1hyiA4 PHE 60 HA 0.02 0.01 0.18 -0.75 4.62 4.08 1hyiA4 PHE 60 HB2 0.01 0.14 -0.28 -0.04 3.15 2.98 1hyiA4 PHE 60 HB3 -0.01 0.03 0.04 -0.04 3.06 3.09 1hyiA4 PHE 60 HD2 0.00 -0.06 -0.44 -0.04 7.28 6.75 1hyiA4 PHE 60 HE2 0.00 0.08 0.02 -0.04 7.38 7.44 1hyiA4 PHE 60 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.26 1hyiA4 ASN 61 H 0.09 0.63 -0.33 -0.55 8.53 8.37 1hyiA4 ASN 61 HA -0.32 0.03 0.37 -0.75 4.76 4.08 1hyiA4 ASN 61 HB2 0.02 -0.05 0.02 -0.04 2.88 2.83 1hyiA4 ASN 61 HB3 0.04 0.12 0.07 -0.04 2.79 2.97 1hyiA4 ASN 61 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 1hyiA4 ASN 61 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.61 1hyiA4 ASP 62 H -0.04 0.31 -0.24 -0.55 8.40 7.89 1hyiA4 ASP 62 HA -0.04 0.03 0.42 -0.75 4.63 4.27 1hyiA4 ASP 62 HB2 0.00 0.07 0.28 -0.04 2.71 3.02 1hyiA4 ASP 62 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.63 1hyiA4 LEU 63 H -0.10 0.52 -0.26 -0.55 8.37 7.99 1hyiA4 LEU 63 HA -0.04 0.01 0.40 -0.75 4.35 3.96 1hyiA4 LEU 63 HB2 -0.12 0.16 0.13 -0.04 1.64 1.76 1hyiA4 LEU 63 HB3 -0.06 0.00 -0.09 -0.04 1.64 1.45 1hyiA4 LEU 63 HG 0.01 -0.05 -0.08 -0.04 1.64 1.48 1hyiA4 LEU 63 HD13 0.08 -0.04 -0.22 -0.04 0.93 0.72 1hyiA4 LEU 63 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1hyiA4 GLN 64 H -0.31 0.44 -0.18 -0.55 8.47 7.88 1hyiA4 GLN 64 HA -0.15 -0.01 0.34 -0.75 4.36 3.79 1hyiA4 GLN 64 HB2 -0.38 0.11 0.16 -0.04 2.15 2.00 1hyiA4 GLN 64 HB3 -0.18 -0.03 -0.01 -0.04 2.02 1.77 1hyiA4 GLN 64 HG2 -0.17 -0.02 0.08 -0.04 2.40 2.24 1hyiA4 GLN 64 HG3 -0.58 -0.00 0.04 -0.04 2.39 1.81 1hyiA4 GLN 64 HE21 0.14 -0.05 -0.01 -0.04 6.97 7.01 1hyiA4 GLN 64 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 1hyiA4 GLY 65 H -0.10 0.20 -1.12 -0.55 8.43 6.86 1hyiA4 GLY 65 HA2 -0.05 -0.01 0.18 -0.51 4.01 3.62 1hyiA4 GLY 65 HA3 -0.04 0.04 0.15 -0.51 4.01 3.65