============================================================================= 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 6.649 -8.477 -1.138 -99.200 -91.000 TRP6 3 1.020 7.281 -10.067 0.541 -99.200 -91.000 PHE 19 1.000 4.615 6.383 -7.129 -99.200 -91.000 HIS 26 0.900 -1.625 3.762 -3.248 -99.200 -91.000 HIS 27 0.900 3.563 -2.835 -2.446 -99.200 -91.000 PHE 35 1.000 0.754 -1.569 -11.058 -99.200 -91.000 PHE 60 1.000 -11.305 -5.573 -7.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hyiA12 ARG 1 HA 0.03 -0.11 0.23 -0.75 4.34 3.73 1hyiA12 ARG 1 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 1hyiA12 ARG 1 HB3 0.05 0.00 -0.01 -0.04 1.80 1.80 1hyiA12 ARG 1 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 1hyiA12 ARG 1 HG3 0.02 -0.00 0.04 -0.04 1.67 1.68 1hyiA12 ARG 1 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1hyiA12 ARG 1 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1hyiA12 LYS 2 H 0.03 0.02 0.07 -0.55 8.42 7.99 1hyiA12 LYS 2 HA 0.00 -0.04 0.39 -0.75 4.32 3.92 1hyiA12 LYS 2 HB2 0.32 0.28 0.05 -0.04 1.87 2.49 1hyiA12 LYS 2 HB3 0.13 -0.08 0.10 -0.04 1.79 1.90 1hyiA12 LYS 2 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.40 1hyiA12 LYS 2 HG3 0.08 -0.09 -0.58 -0.04 1.46 0.84 1hyiA12 LYS 2 HD2 0.18 -0.00 -0.04 -0.04 1.69 1.78 1hyiA12 LYS 2 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 1hyiA12 LYS 2 HE2 0.07 -0.02 -0.08 -0.04 2.99 2.92 1hyiA12 LYS 2 HE3 0.14 0.10 -0.12 -0.04 2.99 3.06 1hyiA12 TRP 3 H -0.16 0.05 0.13 -0.55 7.97 7.43 1hyiA12 TRP 3 HA -0.09 0.04 0.33 -0.75 4.62 4.15 1hyiA12 TRP 3 HB2 -0.09 0.17 -0.61 -0.04 3.23 2.66 1hyiA12 TRP 3 HB3 -0.22 -0.07 0.04 -0.04 3.23 2.94 1hyiA12 TRP 3 HD1 -0.10 -0.06 0.04 -0.04 7.22 7.05 1hyiA12 TRP 3 HE1 0.01 0.08 0.03 -0.04 10.20 10.27 1hyiA12 TRP 3 HE3 -0.03 0.03 -0.08 -0.04 7.59 7.47 1hyiA12 TRP 3 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 1hyiA12 TRP 3 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.07 1hyiA12 TRP 3 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 1hyiA12 ALA 4 H 0.03 0.14 0.00 -0.55 8.40 8.02 1hyiA12 ALA 4 HA -0.04 0.10 0.40 -0.75 4.34 4.05 1hyiA12 ALA 4 HB3 -0.09 -0.00 -0.08 -0.04 1.41 1.21 1hyiA12 GLU 5 H -0.00 0.49 -0.84 -0.55 8.60 7.70 1hyiA12 GLU 5 HA -0.04 -0.01 0.26 -0.75 4.29 3.74 1hyiA12 GLU 5 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 1hyiA12 GLU 5 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1hyiA12 GLU 5 HG2 0.08 0.07 -0.03 -0.04 2.34 2.41 1hyiA12 GLU 5 HG3 0.05 0.24 0.04 -0.04 2.34 2.62 1hyiA12 ASP 6 H -0.00 0.07 0.03 -0.55 8.40 7.95 1hyiA12 ASP 6 HA -0.01 0.13 0.38 -0.75 4.63 4.37 1hyiA12 ASP 6 HB2 -0.04 -0.01 0.19 -0.04 2.71 2.81 1hyiA12 ASP 6 HB3 -0.04 0.21 -0.35 -0.04 2.70 2.48 1hyiA12 ASN 7 H 0.00 0.05 0.11 -0.55 8.53 8.14 1hyiA12 ASN 7 HA 0.00 0.23 0.80 -0.75 4.76 5.04 1hyiA12 ASN 7 HB2 0.01 0.09 0.06 -0.04 2.88 3.00 1hyiA12 ASN 7 HB3 0.01 -0.00 0.00 -0.04 2.79 2.75 1hyiA12 ASN 7 HD21 0.00 0.02 0.27 -0.04 7.03 7.28 1hyiA12 ASN 7 HD22 0.00 -0.02 0.07 -0.04 7.74 7.76 1hyiA12 GLU 8 H 0.00 -0.04 -0.08 -0.55 8.60 7.94 1hyiA12 GLU 8 HA 0.01 0.23 0.72 -0.75 4.29 4.49 1hyiA12 GLU 8 HB2 -0.00 0.01 -0.21 -0.04 2.09 1.85 1hyiA12 GLU 8 HB3 -0.00 -0.00 -0.06 -0.04 1.99 1.88 1hyiA12 GLU 8 HG2 -0.00 -0.02 0.15 -0.04 2.34 2.43 1hyiA12 GLU 8 HG3 -0.00 0.04 0.08 -0.04 2.34 2.43 1hyiA12 VAL 9 H 0.02 0.12 -0.22 -0.55 8.24 7.61 1hyiA12 VAL 9 HA 0.04 0.16 0.68 -0.75 4.13 4.26 1hyiA12 VAL 9 HB 0.02 0.10 -0.27 -0.04 2.12 1.93 1hyiA12 VAL 9 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 1hyiA12 VAL 9 HG23 0.11 -0.07 -0.13 -0.04 0.95 0.82 1hyiA12 GLN 10 H 0.09 0.21 -0.01 -0.55 8.47 8.21 1hyiA12 GLN 10 HA 0.23 0.15 0.61 -0.75 4.36 4.59 1hyiA12 GLN 10 HB2 0.07 -0.01 -0.37 -0.04 2.15 1.80 1hyiA12 GLN 10 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 1hyiA12 GLN 10 HG2 0.06 0.01 -0.01 -0.04 2.40 2.41 1hyiA12 GLN 10 HG3 0.13 -0.02 0.08 -0.04 2.39 2.54 1hyiA12 GLN 10 HE21 -0.03 0.02 0.05 -0.04 6.97 6.96 1hyiA12 GLN 10 HE22 0.05 -0.05 -0.00 -0.04 7.69 7.65 1hyiA12 ASN 11 H 0.24 0.14 -0.09 -0.55 8.53 8.27 1hyiA12 ASN 11 HA -0.30 0.03 0.60 -0.75 4.76 4.34 1hyiA12 ASN 11 HB2 0.01 0.05 -0.60 -0.04 2.88 2.30 1hyiA12 ASN 11 HB3 -0.02 0.03 -0.08 -0.04 2.79 2.68 1hyiA12 ASN 11 HD21 -0.04 0.02 -0.16 -0.04 7.03 6.80 1hyiA12 ASN 11 HD22 -0.01 -0.00 -0.09 -0.04 7.74 7.59 1hyiA12 CYS 12 H -0.84 0.34 0.12 -0.55 8.50 7.56 1hyiA12 CYS 12 HA 0.02 0.03 0.14 -0.75 4.58 4.01 1hyiA12 CYS 12 HB2 -0.21 0.04 0.12 -0.04 2.97 2.88 1hyiA12 CYS 12 HB3 -0.20 -0.18 0.19 -0.04 2.97 2.74 1hyiA12 MET 13 H -0.01 0.70 0.41 -0.55 8.47 9.02 1hyiA12 MET 13 HA 0.02 0.22 0.62 -0.75 4.52 4.62 1hyiA12 MET 13 HB2 -0.19 0.03 0.38 -0.04 2.15 2.33 1hyiA12 MET 13 HB3 0.05 0.02 0.07 -0.04 2.03 2.12 1hyiA12 MET 13 HG2 -0.01 0.11 0.11 -0.04 2.63 2.81 1hyiA12 MET 13 HG3 -0.06 -0.07 0.14 -0.04 2.56 2.53 1hyiA12 MET 13 HE3 -0.11 -0.02 0.16 -0.04 2.10 2.09 1hyiA12 ALA 14 H 0.35 -0.02 0.11 -0.55 8.40 8.29 1hyiA12 ALA 14 HA 0.14 0.21 0.53 -0.75 4.34 4.47 1hyiA12 ALA 14 HB3 0.19 -0.03 0.17 -0.04 1.41 1.69 1hyiA12 CYS 15 H 0.10 -0.06 0.10 -0.55 8.50 8.09 1hyiA12 CYS 15 HA 0.01 0.13 0.34 -0.75 4.58 4.31 1hyiA12 CYS 15 HB2 0.02 -0.24 0.18 -0.04 2.97 2.88 1hyiA12 CYS 15 HB3 -0.02 0.08 -0.03 -0.04 2.97 2.96 1hyiA12 GLY 16 H -0.00 -0.21 -0.58 -0.55 8.43 7.10 1hyiA12 GLY 16 HA2 -0.04 0.41 0.11 -0.51 4.01 3.99 1hyiA12 GLY 16 HA3 -0.02 0.18 0.45 -0.51 4.01 4.11 1hyiA12 LYS 17 H -0.13 -0.18 -0.09 -0.55 8.42 7.47 1hyiA12 LYS 17 HA -0.08 0.21 0.60 -0.75 4.32 4.30 1hyiA12 LYS 17 HB2 -0.08 0.10 -0.05 -0.04 1.87 1.79 1hyiA12 LYS 17 HB3 -0.08 -0.01 -0.05 -0.04 1.79 1.60 1hyiA12 LYS 17 HG2 -0.32 -0.21 0.13 -0.04 1.46 1.02 1hyiA12 LYS 17 HG3 -0.35 0.08 -0.34 -0.04 1.46 0.81 1hyiA12 LYS 17 HD2 -0.05 -0.09 0.03 -0.04 1.69 1.54 1hyiA12 LYS 17 HD3 -0.06 -0.06 0.00 -0.04 1.68 1.52 1hyiA12 LYS 17 HE2 -0.03 0.09 -0.06 -0.04 2.99 2.94 1hyiA12 LYS 17 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1hyiA12 GLY 18 H -0.07 0.18 0.11 -0.55 8.43 8.11 1hyiA12 GLY 18 HA2 -0.09 0.10 0.61 -0.51 4.01 4.12 1hyiA12 GLY 18 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 1hyiA12 PHE 19 H -0.26 0.12 0.18 -0.55 8.34 7.82 1hyiA12 PHE 19 HA 0.03 -0.11 0.24 -0.75 4.62 4.02 1hyiA12 PHE 19 HB2 0.01 0.07 -0.04 -0.04 3.15 3.16 1hyiA12 PHE 19 HB3 0.01 0.09 -0.07 -0.04 3.06 3.05 1hyiA12 PHE 19 HD2 0.03 0.01 -0.34 -0.04 7.28 6.94 1hyiA12 PHE 19 HE2 0.06 0.04 -0.13 -0.04 7.38 7.31 1hyiA12 PHE 19 HZ 0.07 -0.05 -0.29 -0.04 7.32 7.01 1hyiA12 SER 20 H 0.22 0.22 0.24 -0.55 8.46 8.60 1hyiA12 SER 20 HA 0.08 0.18 0.57 -0.75 4.49 4.57 1hyiA12 SER 20 HB2 0.06 0.05 -0.17 -0.04 3.95 3.86 1hyiA12 SER 20 HB3 0.05 -0.24 0.19 -0.04 3.93 3.90 1hyiA12 VAL 21 H 0.04 0.18 0.17 -0.55 8.24 8.09 1hyiA12 VAL 21 HA 0.03 0.14 0.45 -0.75 4.13 3.99 1hyiA12 VAL 21 HB 0.03 -0.03 0.12 -0.04 2.12 2.19 1hyiA12 VAL 21 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1hyiA12 VAL 21 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1hyiA12 THR 22 H 0.06 -0.08 -0.41 -0.55 8.28 7.30 1hyiA12 THR 22 HA 0.04 0.17 0.63 -0.75 4.39 4.48 1hyiA12 THR 22 HB 0.04 0.01 -0.05 -0.04 4.32 4.28 1hyiA12 THR 22 HG23 0.02 0.01 -0.05 -0.04 1.22 1.17 1hyiA12 VAL 23 H 0.10 -0.02 -0.02 -0.55 8.24 7.75 1hyiA12 VAL 23 HA 0.12 0.19 0.89 -0.75 4.13 4.57 1hyiA12 VAL 23 HB 0.17 -0.04 0.07 -0.04 2.12 2.28 1hyiA12 VAL 23 HG13 0.26 0.08 0.08 -0.04 0.97 1.35 1hyiA12 VAL 23 HG23 0.07 0.03 -0.13 -0.04 0.95 0.87 1hyiA12 ARG 24 H 0.20 0.03 0.18 -0.55 8.46 8.32 1hyiA12 ARG 24 HA -0.01 0.25 0.75 -0.75 4.34 4.57 1hyiA12 ARG 24 HB2 0.29 -0.01 0.04 -0.04 1.90 2.18 1hyiA12 ARG 24 HB3 -0.08 0.03 0.16 -0.04 1.80 1.87 1hyiA12 ARG 24 HG2 0.04 0.10 -0.15 -0.04 1.67 1.63 1hyiA12 ARG 24 HG3 0.12 -0.08 -0.02 -0.04 1.67 1.64 1hyiA12 ARG 24 HD2 0.07 0.03 -0.01 -0.04 3.22 3.27 1hyiA12 ARG 24 HD3 0.18 -0.00 0.01 -0.04 3.22 3.37 1hyiA12 ARG 25 H -0.38 0.18 0.17 -0.55 8.46 7.88 1hyiA12 ARG 25 HA -0.86 0.05 0.70 -0.75 4.34 3.48 1hyiA12 ARG 25 HB2 -0.55 0.01 0.14 -0.04 1.90 1.46 1hyiA12 ARG 25 HB3 -0.40 0.08 -0.02 -0.04 1.80 1.41 1hyiA12 ARG 25 HG2 -1.18 -0.12 -0.02 -0.04 1.67 0.30 1hyiA12 ARG 25 HG3 -2.08 -0.03 -0.09 -0.04 1.67 -0.56 1hyiA12 ARG 25 HD2 -0.20 0.12 0.02 -0.04 3.22 3.12 1hyiA12 ARG 25 HD3 -0.26 0.03 -0.03 -0.04 3.22 2.91 1hyiA12 HIS 26 H 0.09 0.11 0.11 -0.55 8.41 8.17 1hyiA12 HIS 26 HA -0.09 0.13 0.60 -0.75 4.63 4.52 1hyiA12 HIS 26 HB2 0.15 0.12 -0.07 -0.04 3.26 3.42 1hyiA12 HIS 26 HB3 0.07 -0.00 -0.05 -0.04 3.20 3.17 1hyiA12 HIS 26 HD2 0.10 -0.11 -0.55 -0.04 6.97 6.36 1hyiA12 HIS 26 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1hyiA12 HIS 27 H -0.39 0.24 0.14 -0.55 8.41 7.85 1hyiA12 HIS 27 HA -0.03 0.08 1.35 -0.75 4.63 5.28 1hyiA12 HIS 27 HB2 0.00 0.08 -0.03 -0.04 3.26 3.27 1hyiA12 HIS 27 HB3 -0.02 -0.02 -0.01 -0.04 3.20 3.11 1hyiA12 HIS 27 HD2 -0.04 0.15 -0.02 -0.04 6.97 7.01 1hyiA12 HIS 27 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.57 1hyiA12 CYS 28 H 0.15 0.30 0.28 -0.55 8.50 8.67 1hyiA12 CYS 28 HA 0.20 0.25 0.54 -0.75 4.58 4.82 1hyiA12 CYS 28 HB2 0.51 0.03 0.21 -0.04 2.97 3.68 1hyiA12 CYS 28 HB3 0.27 -0.18 0.29 -0.04 2.97 3.32 1hyiA12 ARG 29 H 0.15 0.77 0.47 -0.55 8.46 9.30 1hyiA12 ARG 29 HA 0.28 0.11 0.51 -0.75 4.34 4.49 1hyiA12 ARG 29 HB2 0.09 0.03 0.18 -0.04 1.90 2.15 1hyiA12 ARG 29 HB3 0.10 0.02 0.12 -0.04 1.80 1.99 1hyiA12 ARG 29 HG2 0.10 0.01 0.08 -0.04 1.67 1.81 1hyiA12 ARG 29 HG3 0.08 0.12 0.16 -0.04 1.67 1.99 1hyiA12 ARG 29 HD2 0.00 -0.27 0.19 -0.04 3.22 3.10 1hyiA12 ARG 29 HD3 -0.02 0.03 0.08 -0.04 3.22 3.26 1hyiA12 GLN 30 H 0.16 -0.12 -0.22 -0.55 8.47 7.73 1hyiA12 GLN 30 HA 0.11 0.25 0.69 -0.75 4.36 4.67 1hyiA12 GLN 30 HB2 0.11 -0.16 0.10 -0.04 2.15 2.16 1hyiA12 GLN 30 HB3 0.09 0.06 -0.04 -0.04 2.02 2.09 1hyiA12 GLN 30 HG2 0.07 0.09 -0.08 -0.04 2.40 2.44 1hyiA12 GLN 30 HG3 0.06 -0.01 -0.11 -0.04 2.39 2.28 1hyiA12 GLN 30 HE21 0.03 -0.03 -0.12 -0.04 6.97 6.81 1hyiA12 GLN 30 HE22 0.02 0.07 -0.11 -0.04 7.69 7.63 1hyiA12 CYS 31 H 0.15 -0.12 0.03 -0.55 8.50 8.01 1hyiA12 CYS 31 HA 0.09 0.20 0.51 -0.75 4.58 4.63 1hyiA12 CYS 31 HB2 0.20 -0.20 0.13 -0.04 2.97 3.06 1hyiA12 CYS 31 HB3 0.16 0.05 -0.09 -0.04 2.97 3.05 1hyiA12 GLY 32 H 0.17 -0.02 -0.16 -0.55 8.43 7.87 1hyiA12 GLY 32 HA2 0.16 0.14 0.30 -0.51 4.01 4.11 1hyiA12 GLY 32 HA3 0.06 0.15 0.56 -0.51 4.01 4.27 1hyiA12 ASN 33 H 0.08 -0.01 0.20 -0.55 8.53 8.25 1hyiA12 ASN 33 HA -0.12 0.31 0.89 -0.75 4.76 5.09 1hyiA12 ASN 33 HB2 -0.20 -0.17 0.01 -0.04 2.88 2.48 1hyiA12 ASN 33 HB3 -0.46 0.01 0.08 -0.04 2.79 2.38 1hyiA12 ASN 33 HD21 0.14 0.13 -0.15 -0.04 7.03 7.11 1hyiA12 ASN 33 HD22 0.36 -0.11 -0.09 -0.04 7.74 7.86 1hyiA12 ILE 34 H -0.39 0.21 0.21 -0.55 8.25 7.73 1hyiA12 ILE 34 HA -0.07 0.22 0.89 -0.75 4.18 4.47 1hyiA12 ILE 34 HB -0.04 0.00 0.15 -0.04 1.89 1.96 1hyiA12 ILE 34 HG12 -0.02 -0.09 -0.36 -0.04 1.49 0.97 1hyiA12 ILE 34 HG13 0.02 0.03 -0.10 -0.04 1.21 1.12 1hyiA12 ILE 34 HG23 0.31 -0.03 -0.24 -0.04 0.93 0.93 1hyiA12 ILE 34 HD13 0.07 0.07 -0.07 -0.04 0.88 0.91 1hyiA12 PHE 35 H 0.15 1.12 0.43 -0.55 8.34 9.49 1hyiA12 PHE 35 HA 0.12 -0.08 1.03 -0.75 4.62 4.93 1hyiA12 PHE 35 HB2 0.13 0.19 0.00 -0.04 3.15 3.43 1hyiA12 PHE 35 HB3 0.08 -0.12 -0.04 -0.04 3.06 2.94 1hyiA12 PHE 35 HD2 0.08 -0.09 0.06 -0.04 7.28 7.29 1hyiA12 PHE 35 HE2 0.07 -0.01 0.00 -0.04 7.38 7.40 1hyiA12 PHE 35 HZ 0.06 0.09 -0.04 -0.04 7.32 7.39 1hyiA12 CYS 36 H 0.24 0.00 0.26 -0.55 8.50 8.45 1hyiA12 CYS 36 HA 0.55 0.34 0.58 -0.75 4.58 5.29 1hyiA12 CYS 36 HB2 0.10 0.09 0.14 -0.04 2.97 3.26 1hyiA12 CYS 36 HB3 -0.05 0.04 0.18 -0.04 2.97 3.09 1hyiA12 ALA 37 H 0.33 0.31 0.18 -0.55 8.40 8.68 1hyiA12 ALA 37 HA -0.24 0.14 0.19 -0.75 4.34 3.67 1hyiA12 ALA 37 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1hyiA12 GLU 38 H 0.06 -0.12 -0.78 -0.55 8.60 7.22 1hyiA12 GLU 38 HA -0.02 0.19 0.52 -0.75 4.29 4.23 1hyiA12 GLU 38 HB2 0.02 -0.14 0.05 -0.04 2.09 1.98 1hyiA12 GLU 38 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 1hyiA12 GLU 38 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 1hyiA12 GLU 38 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.23 1hyiA12 CYS 39 H 0.06 0.17 0.03 -0.55 8.50 8.21 1hyiA12 CYS 39 HA -0.08 0.18 0.65 -0.75 4.58 4.57 1hyiA12 CYS 39 HB2 0.15 -0.19 0.28 -0.04 2.97 3.17 1hyiA12 CYS 39 HB3 -0.16 -0.01 0.09 -0.04 2.97 2.85 1hyiA12 SER 40 H 0.08 0.71 -0.20 -0.55 8.46 8.51 1hyiA12 SER 40 HA 0.08 -0.01 0.47 -0.75 4.49 4.27 1hyiA12 SER 40 HB2 0.16 -0.02 -0.07 -0.04 3.95 3.99 1hyiA12 SER 40 HB3 0.33 -0.03 -0.13 -0.04 3.93 4.05 1hyiA12 ALA 41 H -0.06 0.11 -1.01 -0.55 8.40 6.89 1hyiA12 ALA 41 HA -0.11 0.07 0.37 -0.75 4.34 3.92 1hyiA12 ALA 41 HB3 -0.08 0.08 0.16 -0.04 1.41 1.53 1hyiA12 LYS 42 H -0.02 0.70 -0.59 -0.55 8.42 7.95 1hyiA12 LYS 42 HA -0.07 0.09 0.67 -0.75 4.32 4.26 1hyiA12 LYS 42 HB2 -0.03 -0.21 -0.27 -0.04 1.87 1.31 1hyiA12 LYS 42 HB3 0.06 0.09 -0.22 -0.04 1.79 1.67 1hyiA12 LYS 42 HG2 -0.23 0.42 -0.05 -0.04 1.46 1.56 1hyiA12 LYS 42 HG3 -0.21 -0.17 -0.13 -0.04 1.46 0.91 1hyiA12 LYS 42 HD2 -0.87 -0.07 -0.03 -0.04 1.69 0.69 1hyiA12 LYS 42 HD3 -1.22 0.06 0.04 -0.04 1.68 0.51 1hyiA12 LYS 42 HE2 -0.79 0.02 0.02 -0.04 2.99 2.20 1hyiA12 LYS 42 HE3 -0.36 0.06 0.03 -0.04 2.99 2.68 1hyiA12 ASN 43 H 0.23 0.20 0.15 -0.55 8.53 8.56 1hyiA12 ASN 43 HA 0.14 0.07 1.02 -0.75 4.76 5.23 1hyiA12 ASN 43 HB2 0.10 -0.04 0.00 -0.04 2.88 2.89 1hyiA12 ASN 43 HB3 0.06 0.13 -0.04 -0.04 2.79 2.90 1hyiA12 ASN 43 HD21 0.01 0.01 -0.14 -0.04 7.03 6.86 1hyiA12 ASN 43 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 1hyiA12 ALA 44 H 0.03 0.56 0.22 -0.55 8.40 8.66 1hyiA12 ALA 44 HA -0.15 0.16 0.81 -0.75 4.34 4.41 1hyiA12 ALA 44 HB3 -0.39 0.02 -0.09 -0.04 1.41 0.91 1hyiA12 LEU 45 H -0.10 0.20 0.12 -0.55 8.37 8.04 1hyiA12 LEU 45 HA -0.03 0.33 0.76 -0.75 4.35 4.66 1hyiA12 LEU 45 HB2 -0.02 -0.03 -0.11 -0.04 1.64 1.43 1hyiA12 LEU 45 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.55 1hyiA12 LEU 45 HG -0.02 0.05 -0.47 -0.04 1.64 1.17 1hyiA12 LEU 45 HD13 -0.01 0.06 -0.22 -0.04 0.93 0.72 1hyiA12 LEU 45 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.57 1hyiA12 THR 46 H -0.02 0.27 0.24 -0.55 8.28 8.22 1hyiA12 THR 46 HA -0.03 0.33 0.90 -0.75 4.39 4.83 1hyiA12 THR 46 HB -0.01 0.08 0.12 -0.04 4.32 4.46 1hyiA12 THR 46 HG23 -0.03 0.05 -0.38 -0.04 1.22 0.82 1hyiA12 PRO 47 HA -0.01 0.13 0.42 -0.51 4.44 4.47 1hyiA12 PRO 47 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 1hyiA12 PRO 47 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1hyiA12 PRO 47 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 1hyiA12 PRO 47 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1hyiA12 PRO 47 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 1hyiA12 PRO 47 HD3 -0.02 0.24 0.20 -0.04 3.65 4.03 1hyiA12 SER 48 H -0.00 -0.00 -0.49 -0.55 8.46 7.42 1hyiA12 SER 48 HA 0.00 0.13 0.45 -0.75 4.49 4.32 1hyiA12 SER 48 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1hyiA12 SER 48 HB3 0.00 -0.11 0.10 -0.04 3.93 3.88 1hyiA12 SER 49 H -0.01 0.04 -0.03 -0.55 8.46 7.92 1hyiA12 SER 49 HA -0.01 0.27 0.81 -0.75 4.49 4.80 1hyiA12 SER 49 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 1hyiA12 SER 49 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1hyiA12 LYS 50 H -0.01 0.14 -0.19 -0.55 8.42 7.80 1hyiA12 LYS 50 HA -0.01 0.04 0.29 -0.75 4.32 3.89 1hyiA12 LYS 50 HB2 -0.01 0.17 -0.24 -0.04 1.87 1.75 1hyiA12 LYS 50 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 1hyiA12 LYS 50 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.34 1hyiA12 LYS 50 HG3 -0.01 0.04 -0.31 -0.04 1.46 1.15 1hyiA12 LYS 50 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 1hyiA12 LYS 50 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.61 1hyiA12 LYS 50 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1hyiA12 LYS 50 HE3 -0.00 0.13 0.01 -0.04 2.99 3.09 1hyiA12 LYS 51 H -0.01 -0.09 -0.55 -0.55 8.42 7.21 1hyiA12 LYS 51 HA -0.01 0.20 0.80 -0.75 4.32 4.57 1hyiA12 LYS 51 HB2 -0.01 -0.10 -0.11 -0.04 1.87 1.60 1hyiA12 LYS 51 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1hyiA12 LYS 51 HG2 -0.01 0.13 -0.07 -0.04 1.46 1.47 1hyiA12 LYS 51 HG3 -0.01 0.30 -0.17 -0.04 1.46 1.55 1hyiA12 LYS 51 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1hyiA12 LYS 51 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1hyiA12 LYS 51 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1hyiA12 LYS 51 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1hyiA12 PRO 52 HA -0.01 0.06 0.02 -0.51 4.44 4.00 1hyiA12 PRO 52 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1hyiA12 PRO 52 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1hyiA12 PRO 52 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1hyiA12 PRO 52 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1hyiA12 PRO 52 HD2 -0.00 0.12 0.16 -0.04 3.68 3.91 1hyiA12 PRO 52 HD3 -0.00 0.16 0.14 -0.04 3.65 3.90 1hyiA12 VAL 53 H -0.01 0.59 0.56 -0.55 8.24 8.83 1hyiA12 VAL 53 HA -0.00 0.05 0.46 -0.75 4.13 3.89 1hyiA12 VAL 53 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 1hyiA12 VAL 53 HG13 -0.01 -0.05 0.00 -0.04 0.97 0.88 1hyiA12 VAL 53 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1hyiA12 ARG 54 H 0.01 0.12 0.20 -0.55 8.46 8.23 1hyiA12 ARG 54 HA 0.05 0.20 0.79 -0.75 4.34 4.62 1hyiA12 ARG 54 HB2 -0.03 -0.01 0.23 -0.04 1.90 2.05 1hyiA12 ARG 54 HB3 -0.03 0.03 0.14 -0.04 1.80 1.90 1hyiA12 ARG 54 HG2 0.02 -0.02 0.03 -0.04 1.67 1.67 1hyiA12 ARG 54 HG3 0.06 0.06 0.02 -0.04 1.67 1.76 1hyiA12 ARG 54 HD2 0.04 0.05 -0.07 -0.04 3.22 3.19 1hyiA12 ARG 54 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.02 1hyiA12 VAL 55 H 0.10 0.57 0.31 -0.55 8.24 8.67 1hyiA12 VAL 55 HA 0.16 -0.18 0.87 -0.75 4.13 4.22 1hyiA12 VAL 55 HB 0.12 -0.08 -0.12 -0.04 2.12 2.00 1hyiA12 VAL 55 HG13 0.08 0.04 -0.19 -0.04 0.97 0.86 1hyiA12 VAL 55 HG23 0.09 0.06 -0.16 -0.04 0.95 0.90 1hyiA12 CYS 56 H 0.22 -0.07 0.12 -0.55 8.50 8.23 1hyiA12 CYS 56 HA 0.01 0.21 0.38 -0.75 4.58 4.43 1hyiA12 CYS 56 HB2 -0.46 0.04 0.12 -0.04 2.97 2.63 1hyiA12 CYS 56 HB3 -0.09 0.01 0.07 -0.04 2.97 2.92 1hyiA12 ASP 57 H -0.12 0.30 0.16 -0.55 8.40 8.20 1hyiA12 ASP 57 HA -0.06 0.13 0.32 -0.75 4.63 4.27 1hyiA12 ASP 57 HB2 -0.13 0.12 0.12 -0.04 2.71 2.78 1hyiA12 ASP 57 HB3 -0.11 -0.12 0.17 -0.04 2.70 2.59 1hyiA12 ALA 58 H -0.08 0.06 -0.13 -0.55 8.40 7.70 1hyiA12 ALA 58 HA 0.01 0.11 0.29 -0.75 4.34 4.00 1hyiA12 ALA 58 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1hyiA12 CYS 59 H 0.06 -0.03 -0.30 -0.55 8.50 7.68 1hyiA12 CYS 59 HA 0.07 0.08 0.35 -0.75 4.58 4.32 1hyiA12 CYS 59 HB2 0.12 -0.10 0.05 -0.04 2.97 2.99 1hyiA12 CYS 59 HB3 0.10 0.06 -0.10 -0.04 2.97 2.99 1hyiA12 PHE 60 H 0.20 0.72 -0.30 -0.55 8.34 8.40 1hyiA12 PHE 60 HA 0.01 -0.06 0.18 -0.75 4.62 3.99 1hyiA12 PHE 60 HB2 -0.00 0.14 -0.17 -0.04 3.15 3.08 1hyiA12 PHE 60 HB3 -0.01 0.11 0.14 -0.04 3.06 3.26 1hyiA12 PHE 60 HD2 -0.00 -0.01 -0.45 -0.04 7.28 6.77 1hyiA12 PHE 60 HE2 -0.01 0.08 0.04 -0.04 7.38 7.45 1hyiA12 PHE 60 HZ -0.01 -0.02 0.01 -0.04 7.32 7.27 1hyiA12 ASN 61 H 0.28 0.58 -0.27 -0.55 8.53 8.58 1hyiA12 ASN 61 HA 0.23 -0.01 0.38 -0.75 4.76 4.60 1hyiA12 ASN 61 HB2 0.10 0.18 0.12 -0.04 2.88 3.24 1hyiA12 ASN 61 HB3 0.09 -0.01 -0.02 -0.04 2.79 2.81 1hyiA12 ASN 61 HD21 0.05 -0.01 -0.15 -0.04 7.03 6.89 1hyiA12 ASN 61 HD22 0.01 -0.08 -0.08 -0.04 7.74 7.55 1hyiA12 ASP 62 H 0.06 0.30 -0.19 -0.55 8.40 8.03 1hyiA12 ASP 62 HA 0.02 0.05 0.34 -0.75 4.63 4.28 1hyiA12 ASP 62 HB2 0.04 -0.03 0.18 -0.04 2.71 2.85 1hyiA12 ASP 62 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 1hyiA12 LEU 63 H -0.06 0.41 -0.33 -0.55 8.37 7.85 1hyiA12 LEU 63 HA -0.05 0.01 0.45 -0.75 4.35 4.00 1hyiA12 LEU 63 HB2 -0.24 0.15 0.07 -0.04 1.64 1.57 1hyiA12 LEU 63 HB3 -0.12 -0.02 -0.02 -0.04 1.64 1.44 1hyiA12 LEU 63 HG -0.03 -0.06 -0.11 -0.04 1.64 1.40 1hyiA12 LEU 63 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.59 1hyiA12 LEU 63 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.66 1hyiA12 GLN 64 H -0.14 0.35 -0.12 -0.55 8.47 8.02 1hyiA12 GLN 64 HA -0.09 -0.05 0.37 -0.75 4.36 3.84 1hyiA12 GLN 64 HB2 -0.09 0.02 0.16 -0.04 2.15 2.19 1hyiA12 GLN 64 HB3 0.02 0.09 0.04 -0.04 2.02 2.14 1hyiA12 GLN 64 HG2 0.01 -0.01 0.13 -0.04 2.40 2.49 1hyiA12 GLN 64 HG3 -0.00 -0.04 0.07 -0.04 2.39 2.37 1hyiA12 GLN 64 HE21 0.06 0.09 -0.08 -0.04 6.97 7.00 1hyiA12 GLN 64 HE22 0.08 -0.06 -0.02 -0.04 7.69 7.65 1hyiA12 GLY 65 H -0.02 0.32 -0.90 -0.55 8.43 7.28 1hyiA12 GLY 65 HA2 -0.01 0.03 0.10 -0.51 4.01 3.62 1hyiA12 GLY 65 HA3 -0.00 0.16 0.70 -0.51 4.01 4.35