============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 -14.718 18.074 -5.175 -99.200 -91.000 PHE 4 1.000 -15.034 10.122 -1.820 -99.200 -91.000 TRP 10 1.040 -10.325 3.268 7.914 -99.200 -91.000 TRP6 10 1.020 -8.922 1.374 8.038 -99.200 -91.000 HIS 12 0.900 -16.729 2.202 -0.250 -99.200 -91.000 TRP 29 1.040 -12.794 2.755 -4.537 -99.200 -91.000 TRP6 29 1.020 -12.423 4.685 -3.231 -99.200 -91.000 TYR 31 0.840 -5.295 3.924 0.851 -99.200 -91.000 TYR 42 0.840 -19.127 -6.341 0.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zufA13 ILE 1 HA 0.02 -0.06 0.18 -0.75 4.18 3.57 1zufA13 ILE 1 HB 0.28 -0.03 -0.11 -0.04 1.89 1.99 1zufA13 ILE 1 HG12 0.09 -0.00 0.02 -0.04 1.49 1.55 1zufA13 ILE 1 HG13 0.12 0.00 0.03 -0.04 1.21 1.32 1zufA13 ILE 1 HG23 0.11 0.01 -0.04 -0.04 0.93 0.97 1zufA13 ILE 1 HD13 0.13 -0.00 -0.02 -0.04 0.88 0.95 1zufA13 MET 2 H -0.08 0.12 0.07 -0.55 8.47 8.03 1zufA13 MET 2 HA -0.42 0.15 0.81 -0.75 4.52 4.31 1zufA13 MET 2 HB2 -0.18 -0.02 0.10 -0.04 2.15 2.02 1zufA13 MET 2 HB3 -0.27 0.00 0.04 -0.04 2.03 1.77 1zufA13 MET 2 HG2 -0.30 0.01 0.01 -0.04 2.63 2.31 1zufA13 MET 2 HG3 -0.22 0.02 -0.03 -0.04 2.56 2.29 1zufA13 MET 2 HE3 -0.16 0.00 -0.02 -0.04 2.10 1.88 1zufA13 PHE 3 H -0.43 0.17 0.07 -0.55 8.34 7.60 1zufA13 PHE 3 HA -0.08 0.03 0.34 -0.75 4.62 4.15 1zufA13 PHE 3 HB2 -0.00 0.03 -0.59 -0.04 3.15 2.55 1zufA13 PHE 3 HB3 0.09 -0.01 -0.14 -0.04 3.06 2.95 1zufA13 PHE 3 HD2 0.01 -0.03 0.07 -0.04 7.28 7.29 1zufA13 PHE 3 HE2 0.00 -0.03 0.03 -0.04 7.38 7.34 1zufA13 PHE 3 HZ 0.00 -0.03 0.02 -0.04 7.32 7.28 1zufA13 PHE 4 H -0.55 0.20 0.05 -0.55 8.34 7.49 1zufA13 PHE 4 HA 0.11 0.11 0.84 -0.75 4.62 4.92 1zufA13 PHE 4 HB2 0.13 0.17 0.05 -0.04 3.15 3.46 1zufA13 PHE 4 HB3 0.09 -0.03 0.04 -0.04 3.06 3.12 1zufA13 PHE 4 HD2 0.18 -0.01 -0.04 -0.04 7.28 7.36 1zufA13 PHE 4 HE2 0.17 -0.03 -0.01 -0.04 7.38 7.47 1zufA13 PHE 4 HZ 0.07 0.05 0.06 -0.04 7.32 7.45 1zufA13 GLU 5 H 0.11 0.22 0.08 -0.55 8.60 8.47 1zufA13 GLU 5 HA -0.07 0.02 0.31 -0.75 4.29 3.79 1zufA13 GLU 5 HB2 0.08 0.02 0.17 -0.04 2.09 2.32 1zufA13 GLU 5 HB3 0.12 -0.06 0.11 -0.04 1.99 2.12 1zufA13 GLU 5 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.33 1zufA13 GLU 5 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1zufA13 MET 6 H 0.23 0.01 -0.03 -0.55 8.47 8.14 1zufA13 MET 6 HA 0.66 0.26 0.84 -0.75 4.52 5.53 1zufA13 MET 6 HB2 0.29 -0.04 0.01 -0.04 2.15 2.37 1zufA13 MET 6 HB3 0.36 -0.04 0.13 -0.04 2.03 2.44 1zufA13 MET 6 HG2 0.34 0.12 -0.12 -0.04 2.63 2.92 1zufA13 MET 6 HG3 0.22 -0.08 -0.13 -0.04 2.56 2.53 1zufA13 MET 6 HE3 0.18 0.02 -0.02 -0.04 2.10 2.24 1zufA13 GLN 7 H -0.22 0.26 0.18 -0.55 8.47 8.14 1zufA13 GLN 7 HA -0.14 0.02 0.30 -0.75 4.36 3.78 1zufA13 GLN 7 HB2 0.28 0.11 -0.53 -0.04 2.15 1.98 1zufA13 GLN 7 HB3 -0.16 0.07 0.09 -0.04 2.02 1.98 1zufA13 GLN 7 HG2 -0.01 -0.09 0.19 -0.04 2.40 2.44 1zufA13 GLN 7 HG3 0.08 0.13 0.17 -0.04 2.39 2.74 1zufA13 GLN 7 HE21 -0.18 0.01 0.03 -0.04 6.97 6.80 1zufA13 GLN 7 HE22 -0.23 -0.02 0.02 -0.04 7.69 7.43 1zufA13 ALA 8 H -0.34 0.12 0.19 -0.55 8.40 7.81 1zufA13 ALA 8 HA -0.95 0.46 0.91 -0.75 4.34 4.01 1zufA13 ALA 8 HB3 -1.24 -0.01 0.16 -0.04 1.41 0.29 1zufA13 CYS 9 H -1.09 0.39 0.19 -0.55 8.50 7.44 1zufA13 CYS 9 HA -0.32 0.20 0.77 -0.75 4.58 4.48 1zufA13 CYS 9 HB2 -0.23 0.26 0.07 -0.04 2.97 3.03 1zufA13 CYS 9 HB3 -0.45 -0.01 -0.12 -0.04 2.97 2.36 1zufA13 TRP 10 H -0.75 0.10 -0.33 -0.55 7.97 6.44 1zufA13 TRP 10 HA -0.05 0.09 0.37 -0.75 4.62 4.28 1zufA13 TRP 10 HB2 -0.06 0.01 0.02 -0.04 3.23 3.15 1zufA13 TRP 10 HB3 -0.05 0.04 0.05 -0.04 3.23 3.24 1zufA13 TRP 10 HD1 -0.06 0.03 0.03 -0.04 7.22 7.17 1zufA13 TRP 10 HE1 -0.02 0.03 0.06 -0.04 10.20 10.22 1zufA13 TRP 10 HE3 -0.03 0.05 -0.03 -0.04 7.59 7.53 1zufA13 TRP 10 HZ2 0.02 0.10 0.06 -0.04 7.44 7.58 1zufA13 TRP 10 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1zufA13 TRP 10 HH2 0.01 -0.08 -0.06 -0.04 7.19 7.03 1zufA13 SER 11 H 0.03 0.11 -0.33 -0.55 8.46 7.73 1zufA13 SER 11 HA 0.04 0.22 0.87 -0.75 4.49 4.86 1zufA13 SER 11 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.87 1zufA13 SER 11 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 1zufA13 HIS 12 H 0.02 0.47 -0.45 -0.55 8.41 7.91 1zufA13 HIS 12 HA -0.04 0.18 0.79 -0.75 4.63 4.81 1zufA13 HIS 12 HB2 -0.17 -0.09 -0.07 -0.04 3.26 2.89 1zufA13 HIS 12 HB3 -0.18 0.05 0.14 -0.04 3.20 3.17 1zufA13 HIS 12 HD2 0.06 -0.00 0.07 -0.04 6.97 7.05 1zufA13 HIS 12 HE1 0.66 0.02 0.00 -0.04 7.75 8.39 1zufA13 SER 13 H -0.02 0.04 -0.10 -0.55 8.46 7.83 1zufA13 SER 13 HA -0.13 0.04 0.33 -0.75 4.49 3.98 1zufA13 SER 13 HB2 -0.32 0.12 -0.43 -0.04 3.95 3.27 1zufA13 SER 13 HB3 -0.71 -0.15 0.16 -0.04 3.93 3.19 1zufA13 GLY 14 H -0.09 0.00 0.13 -0.55 8.43 7.93 1zufA13 GLY 14 HA2 0.11 -0.20 0.37 -0.51 4.01 3.79 1zufA13 GLY 14 HA3 0.00 0.32 0.77 -0.51 4.01 4.59 1zufA13 VAL 15 H 0.03 0.28 0.00 -0.55 8.24 8.00 1zufA13 VAL 15 HA 0.03 0.23 0.92 -0.75 4.13 4.56 1zufA13 VAL 15 HB 0.03 -0.08 0.17 -0.04 2.12 2.19 1zufA13 VAL 15 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1zufA13 VAL 15 HG23 0.05 0.02 -0.20 -0.04 0.95 0.77 1zufA13 CYS 16 H 0.05 0.26 -0.03 -0.55 8.50 8.23 1zufA13 CYS 16 HA 0.02 0.19 0.47 -0.75 4.58 4.51 1zufA13 CYS 16 HB2 0.05 0.01 -0.02 -0.04 2.97 2.97 1zufA13 CYS 16 HB3 0.14 0.02 0.15 -0.04 2.97 3.24 1zufA13 ARG 17 H 0.02 0.54 0.52 -0.55 8.46 8.99 1zufA13 ARG 17 HA 0.03 0.24 0.80 -0.75 4.34 4.66 1zufA13 ARG 17 HB2 0.02 0.15 0.14 -0.04 1.90 2.16 1zufA13 ARG 17 HB3 0.02 -0.22 0.13 -0.04 1.80 1.68 1zufA13 ARG 17 HG2 0.02 0.07 -0.06 -0.04 1.67 1.66 1zufA13 ARG 17 HG3 0.02 0.05 0.00 -0.04 1.67 1.70 1zufA13 ARG 17 HD2 0.01 0.07 0.02 -0.04 3.22 3.29 1zufA13 ARG 17 HD3 0.01 -0.13 0.08 -0.04 3.22 3.14 1zufA13 ASP 18 H 0.02 0.21 0.08 -0.55 8.40 8.16 1zufA13 ASP 18 HA 0.02 0.19 0.96 -0.75 4.63 5.04 1zufA13 ASP 18 HB2 0.01 0.00 0.18 -0.04 2.71 2.87 1zufA13 ASP 18 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 1zufA13 LYS 19 H 0.01 0.05 0.06 -0.55 8.42 7.99 1zufA13 LYS 19 HA 0.00 0.00 0.34 -0.75 4.32 3.91 1zufA13 LYS 19 HB2 0.01 0.16 -0.31 -0.04 1.87 1.69 1zufA13 LYS 19 HB3 0.00 -0.04 0.33 -0.04 1.79 2.04 1zufA13 LYS 19 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1zufA13 LYS 19 HG3 0.00 0.10 0.07 -0.04 1.46 1.59 1zufA13 LYS 19 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1zufA13 LYS 19 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1zufA13 LYS 19 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1zufA13 LYS 19 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1zufA13 SER 20 H 0.01 0.01 -0.24 -0.55 8.46 7.69 1zufA13 SER 20 HA 0.01 0.26 0.59 -0.75 4.49 4.59 1zufA13 SER 20 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 1zufA13 SER 20 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1zufA13 GLU 21 H 0.00 0.17 -0.79 -0.55 8.60 7.43 1zufA13 GLU 21 HA 0.00 0.07 0.33 -0.75 4.29 3.95 1zufA13 GLU 21 HB2 0.00 -0.08 -0.01 -0.04 2.09 1.96 1zufA13 GLU 21 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 1zufA13 GLU 21 HG2 -0.00 0.10 -0.03 -0.04 2.34 2.38 1zufA13 GLU 21 HG3 -0.00 -0.06 -0.03 -0.04 2.34 2.21 1zufA13 ARG 22 H 0.00 0.05 -0.79 -0.55 8.46 7.17 1zufA13 ARG 22 HA 0.00 0.17 0.54 -0.75 4.34 4.30 1zufA13 ARG 22 HB2 0.00 0.01 0.01 -0.04 1.90 1.89 1zufA13 ARG 22 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 1zufA13 ARG 22 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1zufA13 ARG 22 HG3 0.00 -0.10 -0.06 -0.04 1.67 1.47 1zufA13 ARG 22 HD2 0.00 0.07 0.24 -0.04 3.22 3.49 1zufA13 ARG 22 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1zufA13 ASN 23 H 0.00 -0.07 -0.50 -0.55 8.53 7.42 1zufA13 ASN 23 HA 0.00 0.15 0.64 -0.75 4.76 4.79 1zufA13 ASN 23 HB2 0.01 -0.06 -0.27 -0.04 2.88 2.52 1zufA13 ASN 23 HB3 0.01 -0.02 -0.07 -0.04 2.79 2.67 1zufA13 ASN 23 HD21 0.00 0.11 0.04 -0.04 7.03 7.15 1zufA13 ASN 23 HD22 0.00 -0.05 0.04 -0.04 7.74 7.70 1zufA13 CYS 24 H 0.00 -0.05 0.11 -0.55 8.50 8.02 1zufA13 CYS 24 HA 0.01 0.19 0.74 -0.75 4.58 4.76 1zufA13 CYS 24 HB2 0.01 0.03 0.07 -0.04 2.97 3.04 1zufA13 CYS 24 HB3 0.01 0.06 0.02 -0.04 2.97 3.02 1zufA13 LYS 25 H 0.00 0.03 0.09 -0.55 8.42 7.99 1zufA13 LYS 25 HA -0.01 0.21 0.64 -0.75 4.32 4.40 1zufA13 LYS 25 HB2 -0.03 0.09 0.11 -0.04 1.87 1.99 1zufA13 LYS 25 HB3 -0.04 0.05 0.16 -0.04 1.79 1.93 1zufA13 LYS 25 HG2 -0.01 -0.12 -0.03 -0.04 1.46 1.26 1zufA13 LYS 25 HG3 -0.03 0.14 0.09 -0.04 1.46 1.62 1zufA13 LYS 25 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1zufA13 LYS 25 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1zufA13 LYS 25 HE2 -0.06 -0.00 0.04 -0.04 2.99 2.92 1zufA13 LYS 25 HE3 -0.07 0.06 0.07 -0.04 2.99 3.01 1zufA13 PRO 26 HA -0.01 -0.03 0.42 -0.51 4.44 4.32 1zufA13 PRO 26 HB2 -0.01 0.07 0.14 -0.04 2.28 2.43 1zufA13 PRO 26 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1zufA13 PRO 26 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1zufA13 PRO 26 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1zufA13 PRO 26 HD2 -0.03 0.11 0.22 -0.04 3.68 3.94 1zufA13 PRO 26 HD3 -0.01 0.16 0.25 -0.04 3.65 4.00 1zufA13 MET 27 H -0.01 0.02 0.16 -0.55 8.47 8.09 1zufA13 MET 27 HA -0.03 0.03 0.29 -0.75 4.52 4.05 1zufA13 MET 27 HB2 -0.05 0.17 0.09 -0.04 2.15 2.32 1zufA13 MET 27 HB3 -0.02 -0.20 -0.35 -0.04 2.03 1.41 1zufA13 MET 27 HG2 -0.01 -0.10 0.02 -0.04 2.63 2.51 1zufA13 MET 27 HG3 -0.00 0.05 -0.12 -0.04 2.56 2.45 1zufA13 MET 27 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1zufA13 ALA 28 H -0.10 0.23 0.13 -0.55 8.40 8.12 1zufA13 ALA 28 HA 0.03 0.20 0.81 -0.75 4.34 4.62 1zufA13 ALA 28 HB3 -0.11 -0.02 0.10 -0.04 1.41 1.34 1zufA13 TRP 29 H 0.33 0.11 0.14 -0.55 7.97 8.00 1zufA13 TRP 29 HA 0.01 0.04 0.35 -0.75 4.62 4.26 1zufA13 TRP 29 HB2 0.01 0.04 0.05 -0.04 3.23 3.30 1zufA13 TRP 29 HB3 -0.01 -0.01 0.15 -0.04 3.23 3.32 1zufA13 TRP 29 HD1 -0.05 -0.01 0.12 -0.04 7.22 7.23 1zufA13 TRP 29 HE1 -0.03 0.03 0.02 -0.04 10.20 10.17 1zufA13 TRP 29 HE3 0.03 -0.04 -0.10 -0.04 7.59 7.43 1zufA13 TRP 29 HZ2 0.42 0.00 -0.03 -0.04 7.44 7.80 1zufA13 TRP 29 HZ3 0.11 -0.14 -0.26 -0.04 7.13 6.80 1zufA13 TRP 29 HH2 0.37 0.01 -0.13 -0.04 7.19 7.40 1zufA13 THR 30 H -1.60 -0.04 -0.24 -0.55 8.28 5.85 1zufA13 THR 30 HA -0.95 0.04 0.35 -0.75 4.39 3.08 1zufA13 THR 30 HB -0.85 -0.01 -0.32 -0.04 4.32 3.10 1zufA13 THR 30 HG23 -2.21 0.02 -0.09 -0.04 1.22 -1.10 1zufA13 TYR 31 H -0.88 0.48 0.32 -0.55 8.29 7.65 1zufA13 TYR 31 HA -0.22 0.15 0.85 -0.75 4.56 4.59 1zufA13 TYR 31 HB2 -0.11 -0.16 0.09 -0.04 3.06 2.84 1zufA13 TYR 31 HB3 -0.11 0.17 -0.07 -0.04 2.98 2.94 1zufA13 TYR 31 HD2 -0.09 -0.00 -0.46 -0.04 7.15 6.56 1zufA13 TYR 31 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 1zufA13 CYS 32 H 0.08 0.19 0.08 -0.55 8.50 8.30 1zufA13 CYS 32 HA -0.58 0.10 0.82 -0.75 4.58 4.17 1zufA13 CYS 32 HB2 -0.02 0.02 -0.06 -0.04 2.97 2.87 1zufA13 CYS 32 HB3 0.09 -0.15 0.13 -0.04 2.97 3.01 1zufA13 GLU 33 H 0.09 0.15 0.10 -0.55 8.60 8.39 1zufA13 GLU 33 HA 0.14 0.11 0.37 -0.75 4.29 4.15 1zufA13 GLU 33 HB2 0.36 0.27 -0.04 -0.04 2.09 2.63 1zufA13 GLU 33 HB3 0.19 -0.10 -0.05 -0.04 1.99 1.99 1zufA13 GLU 33 HG2 0.11 -0.03 -0.08 -0.04 2.34 2.31 1zufA13 GLU 33 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 1zufA13 ASN 34 H 0.07 0.09 0.18 -0.55 8.53 8.32 1zufA13 ASN 34 HA -0.00 0.21 0.79 -0.75 4.76 5.00 1zufA13 ASN 34 HB2 0.04 0.10 0.11 -0.04 2.88 3.08 1zufA13 ASN 34 HB3 0.03 -0.05 0.17 -0.04 2.79 2.90 1zufA13 ASN 34 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1zufA13 ASN 34 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1zufA13 ARG 35 H -0.02 0.21 0.21 -0.55 8.46 8.30 1zufA13 ARG 35 HA -0.05 0.15 0.40 -0.75 4.34 4.09 1zufA13 ARG 35 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 1zufA13 ARG 35 HB3 -0.03 0.05 0.10 -0.04 1.80 1.89 1zufA13 ARG 35 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.64 1zufA13 ARG 35 HG3 -0.04 0.02 0.06 -0.04 1.67 1.67 1zufA13 ARG 35 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 1zufA13 ARG 35 HD3 -0.05 0.02 0.06 -0.04 3.22 3.20 1zufA13 ASN 36 H -0.00 -0.10 -0.52 -0.55 8.53 7.37 1zufA13 ASN 36 HA -0.00 0.20 0.65 -0.75 4.76 4.86 1zufA13 ASN 36 HB2 0.00 -0.01 0.01 -0.04 2.88 2.85 1zufA13 ASN 36 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.71 1zufA13 ASN 36 HD21 0.01 -0.04 -0.16 -0.04 7.03 6.81 1zufA13 ASN 36 HD22 0.01 0.07 -0.06 -0.04 7.74 7.71 1zufA13 GLN 37 H 0.01 0.10 -0.16 -0.55 8.47 7.88 1zufA13 GLN 37 HA 0.02 0.05 1.08 -0.75 4.36 4.76 1zufA13 GLN 37 HB2 0.04 -0.17 0.19 -0.04 2.15 2.17 1zufA13 GLN 37 HB3 0.05 0.02 -0.03 -0.04 2.02 2.02 1zufA13 GLN 37 HG2 0.05 0.05 -0.13 -0.04 2.40 2.33 1zufA13 GLN 37 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.28 1zufA13 GLN 37 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 1zufA13 GLN 37 HE22 0.06 0.05 -0.03 -0.04 7.69 7.73 1zufA13 LYS 38 H 0.01 0.16 0.21 -0.55 8.42 8.25 1zufA13 LYS 38 HA -0.00 0.24 0.96 -0.75 4.32 4.76 1zufA13 LYS 38 HB2 -0.01 0.09 -0.02 -0.04 1.87 1.89 1zufA13 LYS 38 HB3 0.00 0.10 -0.10 -0.04 1.79 1.75 1zufA13 LYS 38 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1zufA13 LYS 38 HG3 0.01 -0.17 0.12 -0.04 1.46 1.37 1zufA13 LYS 38 HD2 0.00 -0.04 -0.17 -0.04 1.69 1.45 1zufA13 LYS 38 HD3 -0.00 -0.02 -0.54 -0.04 1.68 1.07 1zufA13 LYS 38 HE2 -0.01 0.08 -0.18 -0.04 2.99 2.84 1zufA13 LYS 38 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 1zufA13 CYS 39 H -0.04 0.27 0.08 -0.55 8.50 8.26 1zufA13 CYS 39 HA -0.03 0.05 0.45 -0.75 4.58 4.29 1zufA13 CYS 39 HB2 -0.15 -0.12 -0.13 -0.04 2.97 2.53 1zufA13 CYS 39 HB3 -0.15 0.13 0.10 -0.04 2.97 3.00 1zufA13 CYS 40 H -0.00 0.55 0.03 -0.55 8.50 8.54 1zufA13 CYS 40 HA -0.00 0.15 0.27 -0.75 4.58 4.24 1zufA13 CYS 40 HB2 0.01 0.02 0.10 -0.04 2.97 3.06 1zufA13 CYS 40 HB3 0.02 -0.05 0.21 -0.04 2.97 3.11 1zufA13 GLU 41 H -0.00 0.34 -0.22 -0.55 8.60 8.16 1zufA13 GLU 41 HA 0.07 0.15 0.80 -0.75 4.29 4.57 1zufA13 GLU 41 HB2 -0.03 0.12 -0.04 -0.04 2.09 2.10 1zufA13 GLU 41 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 1zufA13 GLU 41 HG2 -0.20 -0.11 -0.19 -0.04 2.34 1.80 1zufA13 GLU 41 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1zufA13 TYR 42 H 0.33 0.19 -0.04 -0.55 8.29 8.22 1zufA13 TYR 42 HA -0.00 0.03 0.07 -0.75 4.56 3.90 1zufA13 TYR 42 HB2 0.00 0.05 0.05 -0.04 3.06 3.12 1zufA13 TYR 42 HB3 -0.00 -0.10 0.08 -0.04 2.98 2.92 1zufA13 TYR 42 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.09 1zufA13 TYR 42 HE2 -0.00 0.06 -0.04 -0.04 6.85 6.82