============================================================================= 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 6.666 -7.888 -0.465 -99.200 -91.000 TRP6 3 1.020 7.587 -10.087 -0.220 -99.200 -91.000 PHE 19 1.000 4.867 6.342 -7.715 -99.200 -91.000 HIS 26 0.900 -0.959 4.533 -3.284 -99.200 -91.000 HIS 27 0.900 3.629 -2.183 -2.141 -99.200 -91.000 PHE 35 1.000 0.834 -1.850 -10.687 -99.200 -91.000 PHE 60 1.000 -11.126 -5.180 -7.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hyiA1 ARG 1 HA 0.07 -0.00 0.19 -0.75 4.34 3.84 1hyiA1 ARG 1 HB2 0.10 -0.07 0.13 -0.04 1.90 2.02 1hyiA1 ARG 1 HB3 0.08 0.03 0.01 -0.04 1.80 1.88 1hyiA1 ARG 1 HG2 0.05 0.02 0.04 -0.04 1.67 1.73 1hyiA1 ARG 1 HG3 0.05 0.00 0.04 -0.04 1.67 1.72 1hyiA1 ARG 1 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 1hyiA1 ARG 1 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1hyiA1 LYS 2 H 0.22 0.12 0.10 -0.55 8.42 8.30 1hyiA1 LYS 2 HA 0.04 0.05 0.39 -0.75 4.32 4.05 1hyiA1 LYS 2 HB2 0.48 -0.03 0.16 -0.04 1.87 2.43 1hyiA1 LYS 2 HB3 0.31 0.02 -0.02 -0.04 1.79 2.05 1hyiA1 LYS 2 HG2 0.03 0.03 0.07 -0.04 1.46 1.55 1hyiA1 LYS 2 HG3 0.13 -0.02 0.04 -0.04 1.46 1.58 1hyiA1 LYS 2 HD2 0.17 -0.01 0.02 -0.04 1.69 1.83 1hyiA1 LYS 2 HD3 0.40 0.00 0.01 -0.04 1.68 2.05 1hyiA1 LYS 2 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1hyiA1 LYS 2 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1hyiA1 TRP 3 H 0.51 0.09 -0.29 -0.55 7.97 7.74 1hyiA1 TRP 3 HA -0.02 0.16 0.71 -0.75 4.62 4.72 1hyiA1 TRP 3 HB2 0.01 0.00 0.02 -0.04 3.23 3.22 1hyiA1 TRP 3 HB3 0.03 -0.03 -0.17 -0.04 3.23 3.02 1hyiA1 TRP 3 HD1 -0.15 -0.04 -0.07 -0.04 7.22 6.92 1hyiA1 TRP 3 HE1 -0.08 0.04 -0.01 -0.04 10.20 10.12 1hyiA1 TRP 3 HE3 -0.01 -0.18 -0.16 -0.04 7.59 7.21 1hyiA1 TRP 3 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 1hyiA1 TRP 3 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 1hyiA1 TRP 3 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 1hyiA1 ALA 4 H 0.05 0.17 -0.00 -0.55 8.40 8.07 1hyiA1 ALA 4 HA 0.08 0.13 0.42 -0.75 4.34 4.21 1hyiA1 ALA 4 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1hyiA1 GLU 5 H 0.13 0.57 0.09 -0.55 8.60 8.84 1hyiA1 GLU 5 HA 0.08 0.15 0.63 -0.75 4.29 4.40 1hyiA1 GLU 5 HB2 0.14 0.02 -0.07 -0.04 2.09 2.14 1hyiA1 GLU 5 HB3 0.08 0.08 0.14 -0.04 1.99 2.25 1hyiA1 GLU 5 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 1hyiA1 GLU 5 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1hyiA1 ASP 6 H 0.02 0.27 -0.40 -0.55 8.40 7.74 1hyiA1 ASP 6 HA 0.00 -0.17 0.28 -0.75 4.63 3.99 1hyiA1 ASP 6 HB2 -0.06 -0.04 -0.20 -0.04 2.71 2.37 1hyiA1 ASP 6 HB3 -0.01 0.36 -0.07 -0.04 2.70 2.94 1hyiA1 ASN 7 H 0.04 -0.04 -0.67 -0.55 8.53 7.31 1hyiA1 ASN 7 HA 0.02 0.13 0.29 -0.75 4.76 4.45 1hyiA1 ASN 7 HB2 0.03 -0.07 -0.05 -0.04 2.88 2.75 1hyiA1 ASN 7 HB3 0.03 0.07 0.02 -0.04 2.79 2.87 1hyiA1 ASN 7 HD21 0.04 -0.00 0.03 -0.04 7.03 7.06 1hyiA1 ASN 7 HD22 0.07 0.08 0.05 -0.04 7.74 7.90 1hyiA1 GLU 8 H 0.03 -0.27 -0.52 -0.55 8.60 7.29 1hyiA1 GLU 8 HA 0.02 0.11 0.19 -0.75 4.29 3.86 1hyiA1 GLU 8 HB2 0.01 0.06 -0.76 -0.04 2.09 1.37 1hyiA1 GLU 8 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1hyiA1 GLU 8 HG2 0.01 -0.02 0.12 -0.04 2.34 2.41 1hyiA1 GLU 8 HG3 0.01 0.05 0.11 -0.04 2.34 2.47 1hyiA1 VAL 9 H 0.04 -0.12 -0.11 -0.55 8.24 7.50 1hyiA1 VAL 9 HA 0.03 0.25 0.57 -0.75 4.13 4.22 1hyiA1 VAL 9 HB 0.09 -0.19 0.17 -0.04 2.12 2.14 1hyiA1 VAL 9 HG13 0.12 0.03 -0.08 -0.04 0.97 1.00 1hyiA1 VAL 9 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 1hyiA1 GLN 10 H 0.16 0.00 0.04 -0.55 8.47 8.13 1hyiA1 GLN 10 HA 0.38 -0.02 0.28 -0.75 4.36 4.24 1hyiA1 GLN 10 HB2 0.05 0.33 -0.23 -0.04 2.15 2.26 1hyiA1 GLN 10 HB3 0.08 0.02 0.12 -0.04 2.02 2.20 1hyiA1 GLN 10 HG2 0.05 -0.11 -0.51 -0.04 2.40 1.79 1hyiA1 GLN 10 HG3 0.04 0.07 -0.15 -0.04 2.39 2.31 1hyiA1 GLN 10 HE21 0.05 -0.24 0.03 -0.04 6.97 6.77 1hyiA1 GLN 10 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 1hyiA1 ASN 11 H 0.22 -0.07 -0.52 -0.55 8.53 7.61 1hyiA1 ASN 11 HA -0.73 0.19 0.51 -0.75 4.76 3.97 1hyiA1 ASN 11 HB2 -0.10 0.21 -0.63 -0.04 2.88 2.32 1hyiA1 ASN 11 HB3 -0.11 -0.01 -0.04 -0.04 2.79 2.59 1hyiA1 ASN 11 HD21 -0.09 0.00 -0.10 -0.04 7.03 6.80 1hyiA1 ASN 11 HD22 -0.07 0.01 -0.07 -0.04 7.74 7.57 1hyiA1 CYS 12 H -1.28 0.26 0.06 -0.55 8.50 6.99 1hyiA1 CYS 12 HA 0.19 0.05 0.10 -0.75 4.58 4.18 1hyiA1 CYS 12 HB2 0.14 0.00 0.08 -0.04 2.97 3.15 1hyiA1 CYS 12 HB3 -0.17 -0.12 0.09 -0.04 2.97 2.72 1hyiA1 MET 13 H 0.06 0.42 0.47 -0.55 8.47 8.86 1hyiA1 MET 13 HA -0.01 0.27 0.73 -0.75 4.52 4.75 1hyiA1 MET 13 HB2 0.05 -0.19 0.21 -0.04 2.15 2.18 1hyiA1 MET 13 HB3 0.01 0.07 0.10 -0.04 2.03 2.17 1hyiA1 MET 13 HG2 -0.17 0.14 0.21 -0.04 2.63 2.76 1hyiA1 MET 13 HG3 -0.54 -0.28 0.15 -0.04 2.56 1.85 1hyiA1 MET 13 HE3 -0.12 0.02 0.08 -0.04 2.10 2.05 1hyiA1 ALA 14 H 0.42 -0.06 0.16 -0.55 8.40 8.37 1hyiA1 ALA 14 HA 0.11 0.20 0.44 -0.75 4.34 4.34 1hyiA1 ALA 14 HB3 0.12 -0.02 0.21 -0.04 1.41 1.68 1hyiA1 CYS 15 H 0.09 -0.02 0.11 -0.55 8.50 8.13 1hyiA1 CYS 15 HA 0.01 0.13 0.29 -0.75 4.58 4.26 1hyiA1 CYS 15 HB2 0.01 0.12 0.05 -0.04 2.97 3.11 1hyiA1 CYS 15 HB3 0.04 -0.04 0.15 -0.04 2.97 3.08 1hyiA1 GLY 16 H 0.02 -0.29 -1.20 -0.55 8.43 6.41 1hyiA1 GLY 16 HA2 -0.10 0.42 -0.06 -0.51 4.01 3.77 1hyiA1 GLY 16 HA3 -0.05 0.15 0.22 -0.51 4.01 3.83 1hyiA1 LYS 17 H -0.16 -0.21 -0.29 -0.55 8.42 7.20 1hyiA1 LYS 17 HA -0.10 0.23 0.59 -0.75 4.32 4.28 1hyiA1 LYS 17 HB2 -0.07 0.08 -0.06 -0.04 1.87 1.78 1hyiA1 LYS 17 HB3 -0.06 0.01 -0.10 -0.04 1.79 1.61 1hyiA1 LYS 17 HG2 -0.02 -0.11 -0.02 -0.04 1.46 1.26 1hyiA1 LYS 17 HG3 -0.37 -0.19 0.06 -0.04 1.46 0.92 1hyiA1 LYS 17 HD2 0.13 -0.05 -0.17 -0.04 1.69 1.56 1hyiA1 LYS 17 HD3 -0.14 0.13 -0.91 -0.04 1.68 0.72 1hyiA1 LYS 17 HE2 0.07 -0.05 -0.09 -0.04 2.99 2.88 1hyiA1 LYS 17 HE3 -0.00 0.12 -0.15 -0.04 2.99 2.91 1hyiA1 GLY 18 H -0.10 0.15 0.10 -0.55 8.43 8.03 1hyiA1 GLY 18 HA2 -0.20 0.26 0.58 -0.51 4.01 4.14 1hyiA1 GLY 18 HA3 -0.08 0.03 0.38 -0.51 4.01 3.83 1hyiA1 PHE 19 H -0.48 0.20 -0.00 -0.55 8.34 7.50 1hyiA1 PHE 19 HA -0.02 -0.09 0.22 -0.75 4.62 3.98 1hyiA1 PHE 19 HB2 -0.03 -0.00 -0.02 -0.04 3.15 3.05 1hyiA1 PHE 19 HB3 -0.05 0.09 -0.10 -0.04 3.06 2.96 1hyiA1 PHE 19 HD2 -0.04 -0.03 -0.16 -0.04 7.28 7.01 1hyiA1 PHE 19 HE2 -0.03 -0.09 -0.17 -0.04 7.38 7.04 1hyiA1 PHE 19 HZ -0.03 -0.11 -0.42 -0.04 7.32 6.73 1hyiA1 SER 20 H 0.15 0.13 0.24 -0.55 8.46 8.44 1hyiA1 SER 20 HA 0.06 0.24 0.81 -0.75 4.49 4.84 1hyiA1 SER 20 HB2 0.03 -0.09 0.22 -0.04 3.95 4.07 1hyiA1 SER 20 HB3 0.04 0.28 -0.07 -0.04 3.93 4.14 1hyiA1 VAL 21 H 0.03 0.17 0.16 -0.55 8.24 8.04 1hyiA1 VAL 21 HA 0.01 0.12 0.39 -0.75 4.13 3.90 1hyiA1 VAL 21 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1hyiA1 VAL 21 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 1hyiA1 VAL 21 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 1hyiA1 THR 22 H 0.03 -0.06 -0.31 -0.55 8.28 7.39 1hyiA1 THR 22 HA 0.02 0.17 0.60 -0.75 4.39 4.43 1hyiA1 THR 22 HB 0.03 0.01 -0.05 -0.04 4.32 4.27 1hyiA1 THR 22 HG23 0.02 0.02 -0.01 -0.04 1.22 1.22 1hyiA1 VAL 23 H 0.06 -0.04 -0.03 -0.55 8.24 7.68 1hyiA1 VAL 23 HA 0.08 0.12 0.76 -0.75 4.13 4.34 1hyiA1 VAL 23 HB 0.13 -0.06 0.12 -0.04 2.12 2.27 1hyiA1 VAL 23 HG13 0.22 -0.04 0.02 -0.04 0.97 1.13 1hyiA1 VAL 23 HG23 0.07 -0.00 -0.10 -0.04 0.95 0.88 1hyiA1 ARG 24 H 0.09 0.05 0.15 -0.55 8.46 8.20 1hyiA1 ARG 24 HA -0.14 0.26 0.61 -0.75 4.34 4.30 1hyiA1 ARG 24 HB2 0.23 -0.07 0.03 -0.04 1.90 2.05 1hyiA1 ARG 24 HB3 -0.14 0.02 0.13 -0.04 1.80 1.77 1hyiA1 ARG 24 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.46 1hyiA1 ARG 24 HG3 0.10 0.02 0.01 -0.04 1.67 1.76 1hyiA1 ARG 24 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1hyiA1 ARG 24 HD3 0.01 0.07 -0.07 -0.04 3.22 3.19 1hyiA1 ARG 25 H -0.70 0.26 0.15 -0.55 8.46 7.62 1hyiA1 ARG 25 HA -1.04 0.09 0.89 -0.75 4.34 3.52 1hyiA1 ARG 25 HB2 -2.35 -0.07 -0.07 -0.04 1.90 -0.63 1hyiA1 ARG 25 HB3 -1.26 0.04 -0.10 -0.04 1.80 0.44 1hyiA1 ARG 25 HG2 -0.54 0.04 0.01 -0.04 1.67 1.13 1hyiA1 ARG 25 HG3 -0.50 -0.04 -0.26 -0.04 1.67 0.82 1hyiA1 ARG 25 HD2 -0.27 -0.11 -0.04 -0.04 3.22 2.76 1hyiA1 ARG 25 HD3 -0.42 0.04 -0.03 -0.04 3.22 2.77 1hyiA1 HIS 26 H -0.19 0.63 0.23 -0.55 8.41 8.53 1hyiA1 HIS 26 HA -0.14 0.16 0.80 -0.75 4.63 4.69 1hyiA1 HIS 26 HB2 0.09 -0.06 -0.03 -0.04 3.26 3.22 1hyiA1 HIS 26 HB3 0.05 0.08 -0.02 -0.04 3.20 3.27 1hyiA1 HIS 26 HD2 0.04 -0.13 -0.63 -0.04 6.97 6.20 1hyiA1 HIS 26 HE1 -0.06 0.03 -0.06 -0.04 7.75 7.62 1hyiA1 HIS 27 H -0.12 0.22 0.14 -0.55 8.41 8.10 1hyiA1 HIS 27 HA -0.04 0.02 1.27 -0.75 4.63 5.13 1hyiA1 HIS 27 HB2 -0.04 0.06 -0.20 -0.04 3.26 3.04 1hyiA1 HIS 27 HB3 -0.04 -0.11 -0.06 -0.04 3.20 2.95 1hyiA1 HIS 27 HD2 0.08 0.21 -0.06 -0.04 6.97 7.16 1hyiA1 HIS 27 HE1 0.11 0.02 0.00 -0.04 7.75 7.83 1hyiA1 CYS 28 H 0.09 0.54 0.38 -0.55 8.50 8.96 1hyiA1 CYS 28 HA 0.22 0.22 0.55 -0.75 4.58 4.82 1hyiA1 CYS 28 HB2 0.61 0.03 0.22 -0.04 2.97 3.79 1hyiA1 CYS 28 HB3 0.22 -0.21 0.34 -0.04 2.97 3.28 1hyiA1 ARG 29 H 0.10 0.79 0.42 -0.55 8.46 9.22 1hyiA1 ARG 29 HA -0.01 0.09 0.40 -0.75 4.34 4.07 1hyiA1 ARG 29 HB2 0.09 0.00 0.09 -0.04 1.90 2.04 1hyiA1 ARG 29 HB3 0.11 0.02 0.11 -0.04 1.80 2.00 1hyiA1 ARG 29 HG2 0.03 0.01 0.05 -0.04 1.67 1.73 1hyiA1 ARG 29 HG3 0.12 0.03 0.23 -0.04 1.67 2.00 1hyiA1 ARG 29 HD2 0.09 -0.00 0.06 -0.04 3.22 3.33 1hyiA1 ARG 29 HD3 0.11 0.01 0.04 -0.04 3.22 3.34 1hyiA1 GLN 30 H 0.07 -0.12 -0.37 -0.55 8.47 7.50 1hyiA1 GLN 30 HA 0.04 0.22 0.57 -0.75 4.36 4.44 1hyiA1 GLN 30 HB2 0.07 -0.17 0.12 -0.04 2.15 2.14 1hyiA1 GLN 30 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 1hyiA1 GLN 30 HG2 0.05 0.07 -0.10 -0.04 2.40 2.38 1hyiA1 GLN 30 HG3 0.06 -0.00 -0.09 -0.04 2.39 2.32 1hyiA1 GLN 30 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 1hyiA1 GLN 30 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 1hyiA1 CYS 31 H 0.06 -0.08 0.06 -0.55 8.50 7.99 1hyiA1 CYS 31 HA -0.02 0.15 0.42 -0.75 4.58 4.38 1hyiA1 CYS 31 HB2 0.10 -0.15 0.07 -0.04 2.97 2.95 1hyiA1 CYS 31 HB3 0.04 0.09 0.03 -0.04 2.97 3.09 1hyiA1 GLY 32 H -0.03 -0.06 -0.18 -0.55 8.43 7.62 1hyiA1 GLY 32 HA2 -0.24 0.14 0.27 -0.51 4.01 3.68 1hyiA1 GLY 32 HA3 -0.28 0.22 0.68 -0.51 4.01 4.12 1hyiA1 ASN 33 H -0.08 -0.02 0.23 -0.55 8.53 8.12 1hyiA1 ASN 33 HA -0.21 0.31 0.92 -0.75 4.76 5.03 1hyiA1 ASN 33 HB2 -0.34 -0.17 0.07 -0.04 2.88 2.40 1hyiA1 ASN 33 HB3 -0.64 0.02 0.04 -0.04 2.79 2.16 1hyiA1 ASN 33 HD21 0.19 -0.18 -0.07 -0.04 7.03 6.93 1hyiA1 ASN 33 HD22 0.05 0.15 -0.15 -0.04 7.74 7.74 1hyiA1 ILE 34 H -0.31 0.26 0.16 -0.55 8.25 7.81 1hyiA1 ILE 34 HA -0.05 0.10 0.63 -0.75 4.18 4.10 1hyiA1 ILE 34 HB -0.04 0.11 0.14 -0.04 1.89 2.06 1hyiA1 ILE 34 HG12 -0.00 -0.00 -0.11 -0.04 1.49 1.33 1hyiA1 ILE 34 HG13 0.04 0.01 -0.02 -0.04 1.21 1.19 1hyiA1 ILE 34 HG23 0.27 0.02 -0.31 -0.04 0.93 0.86 1hyiA1 ILE 34 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1hyiA1 PHE 35 H 0.10 1.01 0.39 -0.55 8.34 9.29 1hyiA1 PHE 35 HA 0.15 -0.11 1.07 -0.75 4.62 4.97 1hyiA1 PHE 35 HB2 0.14 0.27 0.08 -0.04 3.15 3.59 1hyiA1 PHE 35 HB3 0.11 -0.15 -0.02 -0.04 3.06 2.97 1hyiA1 PHE 35 HD2 0.09 -0.08 0.07 -0.04 7.28 7.32 1hyiA1 PHE 35 HE2 0.04 -0.01 0.06 -0.04 7.38 7.42 1hyiA1 PHE 35 HZ 0.03 0.10 -0.01 -0.04 7.32 7.41 1hyiA1 CYS 36 H 0.35 -0.01 0.26 -0.55 8.50 8.55 1hyiA1 CYS 36 HA 0.44 0.33 0.63 -0.75 4.58 5.23 1hyiA1 CYS 36 HB2 0.29 0.16 0.17 -0.04 2.97 3.55 1hyiA1 CYS 36 HB3 0.25 -0.01 0.17 -0.04 2.97 3.34 1hyiA1 ALA 37 H 0.25 0.33 0.11 -0.55 8.40 8.55 1hyiA1 ALA 37 HA 0.25 0.13 0.18 -0.75 4.34 4.15 1hyiA1 ALA 37 HB3 0.17 0.02 0.08 -0.04 1.41 1.63 1hyiA1 GLU 38 H 0.14 -0.12 -0.70 -0.55 8.60 7.37 1hyiA1 GLU 38 HA 0.02 0.24 0.61 -0.75 4.29 4.41 1hyiA1 GLU 38 HB2 0.04 0.06 0.01 -0.04 2.09 2.17 1hyiA1 GLU 38 HB3 0.07 -0.15 0.06 -0.04 1.99 1.93 1hyiA1 GLU 38 HG2 0.01 -0.01 -0.27 -0.04 2.34 2.03 1hyiA1 GLU 38 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 1hyiA1 CYS 39 H 0.12 0.01 0.00 -0.55 8.50 8.09 1hyiA1 CYS 39 HA -0.06 0.13 0.58 -0.75 4.58 4.48 1hyiA1 CYS 39 HB2 0.23 -0.14 0.30 -0.04 2.97 3.32 1hyiA1 CYS 39 HB3 -0.14 0.00 0.13 -0.04 2.97 2.93 1hyiA1 SER 40 H 0.17 0.66 -0.20 -0.55 8.46 8.55 1hyiA1 SER 40 HA 0.07 0.08 0.44 -0.75 4.49 4.33 1hyiA1 SER 40 HB2 0.36 -0.01 -0.12 -0.04 3.95 4.14 1hyiA1 SER 40 HB3 0.25 0.07 -0.23 -0.04 3.93 3.98 1hyiA1 ALA 41 H -0.03 0.14 -1.07 -0.55 8.40 6.89 1hyiA1 ALA 41 HA -0.09 0.09 0.43 -0.75 4.34 4.02 1hyiA1 ALA 41 HB3 -0.06 0.05 0.16 -0.04 1.41 1.52 1hyiA1 LYS 42 H -0.10 0.35 -0.88 -0.55 8.42 7.24 1hyiA1 LYS 42 HA -0.43 0.10 0.69 -0.75 4.32 3.93 1hyiA1 LYS 42 HB2 -0.20 -0.11 -0.32 -0.04 1.87 1.20 1hyiA1 LYS 42 HB3 -0.73 0.01 -0.16 -0.04 1.79 0.87 1hyiA1 LYS 42 HG2 -0.38 0.38 0.04 -0.04 1.46 1.47 1hyiA1 LYS 42 HG3 -0.22 -0.13 -0.21 -0.04 1.46 0.86 1hyiA1 LYS 42 HD2 -0.22 -0.06 0.01 -0.04 1.69 1.38 1hyiA1 LYS 42 HD3 -2.09 0.04 -0.01 -0.04 1.68 -0.43 1hyiA1 LYS 42 HE2 -0.30 0.01 0.02 -0.04 2.99 2.68 1hyiA1 LYS 42 HE3 -0.23 0.06 0.03 -0.04 2.99 2.81 1hyiA1 ASN 43 H -0.30 0.22 0.13 -0.55 8.53 8.03 1hyiA1 ASN 43 HA 0.10 0.11 0.96 -0.75 4.76 5.19 1hyiA1 ASN 43 HB2 0.02 -0.01 -0.07 -0.04 2.88 2.78 1hyiA1 ASN 43 HB3 0.05 0.08 -0.19 -0.04 2.79 2.69 1hyiA1 ASN 43 HD21 -0.07 0.03 -0.15 -0.04 7.03 6.80 1hyiA1 ASN 43 HD22 -0.04 0.01 -0.10 -0.04 7.74 7.57 1hyiA1 ALA 44 H 0.18 0.45 0.19 -0.55 8.40 8.68 1hyiA1 ALA 44 HA 0.24 0.18 0.89 -0.75 4.34 4.89 1hyiA1 ALA 44 HB3 0.05 0.03 -0.04 -0.04 1.41 1.40 1hyiA1 LEU 45 H 0.06 0.19 0.12 -0.55 8.37 8.19 1hyiA1 LEU 45 HA 0.04 0.06 0.33 -0.75 4.35 4.02 1hyiA1 LEU 45 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1hyiA1 LEU 45 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 1hyiA1 LEU 45 HG 0.03 -0.03 -0.24 -0.04 1.64 1.36 1hyiA1 LEU 45 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1hyiA1 LEU 45 HD23 0.02 0.00 -0.40 -0.04 0.89 0.47 1hyiA1 THR 46 H 0.03 0.41 0.23 -0.55 8.28 8.41 1hyiA1 THR 46 HA 0.01 0.33 0.86 -0.75 4.39 4.84 1hyiA1 THR 46 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 1hyiA1 THR 46 HG23 0.03 0.02 -0.18 -0.04 1.22 1.04 1hyiA1 PRO 47 HA 0.01 0.11 0.44 -0.51 4.44 4.48 1hyiA1 PRO 47 HB2 0.00 0.05 0.05 -0.04 2.28 2.35 1hyiA1 PRO 47 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1hyiA1 PRO 47 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1hyiA1 PRO 47 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 1hyiA1 PRO 47 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 1hyiA1 PRO 47 HD3 -0.00 0.30 0.21 -0.04 3.65 4.12 1hyiA1 SER 48 H 0.01 0.03 -0.49 -0.55 8.46 7.47 1hyiA1 SER 48 HA 0.01 0.12 0.42 -0.75 4.49 4.29 1hyiA1 SER 48 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1hyiA1 SER 48 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.89 1hyiA1 SER 49 H 0.02 0.07 -0.17 -0.55 8.46 7.83 1hyiA1 SER 49 HA 0.01 0.23 0.73 -0.75 4.49 4.71 1hyiA1 SER 49 HB2 0.02 -0.08 -0.19 -0.04 3.95 3.65 1hyiA1 SER 49 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.83 1hyiA1 LYS 50 H 0.01 0.09 -0.01 -0.55 8.42 7.96 1hyiA1 LYS 50 HA 0.01 0.00 0.29 -0.75 4.32 3.87 1hyiA1 LYS 50 HB2 0.01 0.25 -0.04 -0.04 1.87 2.05 1hyiA1 LYS 50 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 1hyiA1 LYS 50 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1hyiA1 LYS 50 HG3 0.01 -0.01 -0.20 -0.04 1.46 1.22 1hyiA1 LYS 50 HD2 0.01 0.04 -0.19 -0.04 1.69 1.51 1hyiA1 LYS 50 HD3 0.01 0.08 -0.26 -0.04 1.68 1.47 1hyiA1 LYS 50 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1hyiA1 LYS 50 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1hyiA1 LYS 51 H 0.02 0.13 -0.04 -0.55 8.42 7.97 1hyiA1 LYS 51 HA 0.02 0.18 0.66 -0.75 4.32 4.42 1hyiA1 LYS 51 HB2 0.02 0.02 -0.03 -0.04 1.87 1.84 1hyiA1 LYS 51 HB3 0.02 0.22 -0.42 -0.04 1.79 1.56 1hyiA1 LYS 51 HG2 0.02 -0.17 -0.11 -0.04 1.46 1.16 1hyiA1 LYS 51 HG3 0.03 -0.02 -0.45 -0.04 1.46 0.98 1hyiA1 LYS 51 HD2 0.01 0.09 -0.11 -0.04 1.69 1.65 1hyiA1 LYS 51 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1hyiA1 LYS 51 HE2 0.03 -0.06 -0.09 -0.04 2.99 2.82 1hyiA1 LYS 51 HE3 0.03 0.05 -0.15 -0.04 2.99 2.87 1hyiA1 PRO 52 HA 0.05 0.20 0.17 -0.51 4.44 4.35 1hyiA1 PRO 52 HB2 0.04 0.01 -0.08 -0.04 2.28 2.21 1hyiA1 PRO 52 HB3 0.05 0.00 -0.12 -0.04 2.02 1.91 1hyiA1 PRO 52 HG2 0.03 0.03 0.10 -0.04 2.03 2.14 1hyiA1 PRO 52 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1hyiA1 PRO 52 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 1hyiA1 PRO 52 HD3 0.02 0.15 0.11 -0.04 3.65 3.90 1hyiA1 VAL 53 H 0.06 0.43 0.43 -0.55 8.24 8.61 1hyiA1 VAL 53 HA 0.06 0.07 0.56 -0.75 4.13 4.07 1hyiA1 VAL 53 HB 0.07 -0.02 0.03 -0.04 2.12 2.16 1hyiA1 VAL 53 HG13 0.05 0.06 0.05 -0.04 0.97 1.08 1hyiA1 VAL 53 HG23 0.07 0.04 0.01 -0.04 0.95 1.02 1hyiA1 ARG 54 H 0.09 0.13 0.20 -0.55 8.46 8.33 1hyiA1 ARG 54 HA 0.07 0.11 0.57 -0.75 4.34 4.34 1hyiA1 ARG 54 HB2 0.10 0.00 0.22 -0.04 1.90 2.18 1hyiA1 ARG 54 HB3 0.16 0.00 0.09 -0.04 1.80 2.01 1hyiA1 ARG 54 HG2 0.04 0.10 0.04 -0.04 1.67 1.80 1hyiA1 ARG 54 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 1hyiA1 ARG 54 HD2 0.14 -0.04 -0.00 -0.04 3.22 3.27 1hyiA1 ARG 54 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.19 1hyiA1 VAL 55 H 0.10 0.59 0.43 -0.55 8.24 8.80 1hyiA1 VAL 55 HA 0.17 -0.15 0.80 -0.75 4.13 4.20 1hyiA1 VAL 55 HB 0.12 -0.20 0.06 -0.04 2.12 2.06 1hyiA1 VAL 55 HG13 0.11 0.12 -0.49 -0.04 0.97 0.67 1hyiA1 VAL 55 HG23 0.19 0.06 -0.16 -0.04 0.95 1.00 1hyiA1 CYS 56 H 0.14 -0.06 0.16 -0.55 8.50 8.19 1hyiA1 CYS 56 HA -0.10 0.30 0.52 -0.75 4.58 4.55 1hyiA1 CYS 56 HB2 -0.88 0.05 0.17 -0.04 2.97 2.26 1hyiA1 CYS 56 HB3 -0.51 -0.04 0.15 -0.04 2.97 2.52 1hyiA1 ASP 57 H -0.16 0.30 0.25 -0.55 8.40 8.24 1hyiA1 ASP 57 HA -0.01 0.15 0.34 -0.75 4.63 4.36 1hyiA1 ASP 57 HB2 -0.08 0.13 0.16 -0.04 2.71 2.88 1hyiA1 ASP 57 HB3 -0.07 -0.13 0.18 -0.04 2.70 2.64 1hyiA1 ALA 58 H -0.06 0.04 -0.10 -0.55 8.40 7.73 1hyiA1 ALA 58 HA 0.03 0.15 0.37 -0.75 4.34 4.14 1hyiA1 ALA 58 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1hyiA1 CYS 59 H 0.02 0.04 -0.09 -0.55 8.50 7.91 1hyiA1 CYS 59 HA 0.02 0.10 0.32 -0.75 4.58 4.26 1hyiA1 CYS 59 HB2 0.06 0.06 -0.00 -0.04 2.97 3.05 1hyiA1 CYS 59 HB3 0.05 0.01 0.11 -0.04 2.97 3.09 1hyiA1 PHE 60 H 0.18 0.38 -0.60 -0.55 8.34 7.74 1hyiA1 PHE 60 HA 0.01 -0.03 0.19 -0.75 4.62 4.04 1hyiA1 PHE 60 HB2 -0.00 0.08 -0.24 -0.04 3.15 2.95 1hyiA1 PHE 60 HB3 -0.02 0.16 0.06 -0.04 3.06 3.21 1hyiA1 PHE 60 HD2 -0.01 -0.02 -0.38 -0.04 7.28 6.83 1hyiA1 PHE 60 HE2 -0.00 0.09 0.02 -0.04 7.38 7.45 1hyiA1 PHE 60 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1hyiA1 ASN 61 H 0.05 0.47 -0.25 -0.55 8.53 8.25 1hyiA1 ASN 61 HA -0.52 0.09 0.58 -0.75 4.76 4.16 1hyiA1 ASN 61 HB2 -0.04 -0.02 0.07 -0.04 2.88 2.84 1hyiA1 ASN 61 HB3 0.03 0.13 0.18 -0.04 2.79 3.10 1hyiA1 ASN 61 HD21 -0.02 0.06 -0.19 -0.04 7.03 6.83 1hyiA1 ASN 61 HD22 -0.03 -0.03 -0.17 -0.04 7.74 7.47 1hyiA1 ASP 62 H -0.05 0.38 -0.13 -0.55 8.40 8.05 1hyiA1 ASP 62 HA -0.05 0.09 0.46 -0.75 4.63 4.37 1hyiA1 ASP 62 HB2 -0.01 0.07 -0.02 -0.04 2.71 2.70 1hyiA1 ASP 62 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1hyiA1 LEU 63 H -0.09 0.57 -0.22 -0.55 8.37 8.09 1hyiA1 LEU 63 HA -0.04 0.16 0.79 -0.75 4.35 4.51 1hyiA1 LEU 63 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.57 1hyiA1 LEU 63 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.49 1hyiA1 LEU 63 HG -0.09 0.14 -0.02 -0.04 1.64 1.63 1hyiA1 LEU 63 HD13 -0.01 -0.01 -0.41 -0.04 0.93 0.46 1hyiA1 LEU 63 HD23 0.05 -0.05 -0.24 -0.04 0.89 0.61 1hyiA1 GLN 64 H -0.21 0.27 -0.16 -0.55 8.47 7.82 1hyiA1 GLN 64 HA -0.13 0.01 0.35 -0.75 4.36 3.84 1hyiA1 GLN 64 HB2 -0.60 0.12 0.23 -0.04 2.15 1.86 1hyiA1 GLN 64 HB3 -0.39 -0.00 0.17 -0.04 2.02 1.75 1hyiA1 GLN 64 HG2 -0.14 0.00 0.19 -0.04 2.40 2.40 1hyiA1 GLN 64 HG3 -0.28 -0.06 0.08 -0.04 2.39 2.09 1hyiA1 GLN 64 HE21 -0.31 -0.02 -0.01 -0.04 6.97 6.59 1hyiA1 GLN 64 HE22 -0.12 -0.02 -0.02 -0.04 7.69 7.48 1hyiA1 GLY 65 H -0.10 0.01 -1.10 -0.55 8.43 6.70 1hyiA1 GLY 65 HA2 -0.05 0.08 0.16 -0.51 4.01 3.70 1hyiA1 GLY 65 HA3 -0.06 0.03 0.14 -0.51 4.01 3.60