============================================================================= 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 -3.781 14.946 -13.251 -99.200 -91.000 PHE 4 1.000 -9.336 8.572 -7.712 -99.200 -91.000 TRP 10 1.040 -10.475 2.119 8.242 -99.200 -91.000 TRP6 10 1.020 -9.443 4.147 8.867 -99.200 -91.000 HIS 12 0.900 -15.171 3.308 0.401 -99.200 -91.000 TRP 29 1.040 -12.404 2.420 -4.359 -99.200 -91.000 TRP6 29 1.020 -11.610 4.410 -3.370 -99.200 -91.000 TYR 31 0.840 -5.143 3.289 1.641 -99.200 -91.000 TYR 42 0.840 -19.241 -5.603 0.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zufA6 ILE 1 HA 0.07 -0.05 0.16 -0.75 4.18 3.60 1zufA6 ILE 1 HB 0.11 -0.02 -0.01 -0.04 1.89 1.92 1zufA6 ILE 1 HG12 0.28 -0.14 -0.24 -0.04 1.49 1.35 1zufA6 ILE 1 HG13 0.19 0.03 -0.41 -0.04 1.21 0.98 1zufA6 ILE 1 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1zufA6 ILE 1 HD13 0.15 0.01 -0.04 -0.04 0.88 0.96 1zufA6 MET 2 H 0.10 0.18 0.03 -0.55 8.47 8.24 1zufA6 MET 2 HA -0.04 0.16 0.90 -0.75 4.52 4.79 1zufA6 MET 2 HB2 0.20 -0.01 0.04 -0.04 2.15 2.34 1zufA6 MET 2 HB3 0.04 -0.00 0.03 -0.04 2.03 2.05 1zufA6 MET 2 HG2 0.04 -0.04 -0.63 -0.04 2.63 1.96 1zufA6 MET 2 HG3 0.07 -0.01 -0.09 -0.04 2.56 2.48 1zufA6 MET 2 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1zufA6 PHE 3 H -0.25 0.18 0.13 -0.55 8.34 7.84 1zufA6 PHE 3 HA 0.07 0.03 0.34 -0.75 4.62 4.31 1zufA6 PHE 3 HB2 0.03 0.22 0.01 -0.04 3.15 3.37 1zufA6 PHE 3 HB3 0.06 -0.01 0.22 -0.04 3.06 3.29 1zufA6 PHE 3 HD2 0.02 0.02 -0.14 -0.04 7.28 7.14 1zufA6 PHE 3 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1zufA6 PHE 3 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1zufA6 PHE 4 H 0.16 0.15 -0.19 -0.55 8.34 7.90 1zufA6 PHE 4 HA 0.04 0.13 0.39 -0.75 4.62 4.43 1zufA6 PHE 4 HB2 0.07 0.18 -0.50 -0.04 3.15 2.85 1zufA6 PHE 4 HB3 0.07 -0.07 -0.12 -0.04 3.06 2.89 1zufA6 PHE 4 HD2 0.05 0.09 0.08 -0.04 7.28 7.46 1zufA6 PHE 4 HE2 -0.14 -0.02 -0.00 -0.04 7.38 7.18 1zufA6 PHE 4 HZ -0.38 0.00 -0.01 -0.04 7.32 6.90 1zufA6 GLU 5 H -0.39 0.14 -0.06 -0.55 8.60 7.75 1zufA6 GLU 5 HA 0.06 0.01 0.40 -0.75 4.29 3.99 1zufA6 GLU 5 HB2 -0.06 0.13 -0.33 -0.04 2.09 1.79 1zufA6 GLU 5 HB3 -0.10 -0.01 0.09 -0.04 1.99 1.93 1zufA6 GLU 5 HG2 0.02 0.01 0.06 -0.04 2.34 2.38 1zufA6 GLU 5 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 1zufA6 MET 6 H 0.18 0.09 0.07 -0.55 8.47 8.26 1zufA6 MET 6 HA 0.44 0.10 0.47 -0.75 4.52 4.77 1zufA6 MET 6 HB2 0.31 0.04 0.05 -0.04 2.15 2.50 1zufA6 MET 6 HB3 0.37 -0.09 0.17 -0.04 2.03 2.43 1zufA6 MET 6 HG2 0.46 -0.05 0.06 -0.04 2.63 3.05 1zufA6 MET 6 HG3 0.46 -0.06 0.01 -0.04 2.56 2.93 1zufA6 MET 6 HE3 0.21 0.01 -0.01 -0.04 2.10 2.26 1zufA6 GLN 7 H -0.26 0.17 0.22 -0.55 8.47 8.05 1zufA6 GLN 7 HA -0.23 0.06 0.30 -0.75 4.36 3.74 1zufA6 GLN 7 HB2 -0.08 0.21 -0.42 -0.04 2.15 1.82 1zufA6 GLN 7 HB3 -0.30 0.09 0.02 -0.04 2.02 1.79 1zufA6 GLN 7 HG2 -0.27 -0.09 0.14 -0.04 2.40 2.14 1zufA6 GLN 7 HG3 -0.14 -0.01 0.18 -0.04 2.39 2.38 1zufA6 GLN 7 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.86 1zufA6 GLN 7 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 1zufA6 ALA 8 H -0.76 0.12 0.16 -0.55 8.40 7.37 1zufA6 ALA 8 HA -1.14 0.32 0.52 -0.75 4.34 3.28 1zufA6 ALA 8 HB3 -2.04 0.00 0.16 -0.04 1.41 -0.51 1zufA6 CYS 9 H -0.63 0.38 0.27 -0.55 8.50 7.97 1zufA6 CYS 9 HA -0.21 0.18 0.85 -0.75 4.58 4.65 1zufA6 CYS 9 HB2 -0.16 0.03 0.01 -0.04 2.97 2.80 1zufA6 CYS 9 HB3 -0.54 0.08 -0.03 -0.04 2.97 2.44 1zufA6 TRP 10 H -0.51 0.14 -0.27 -0.55 7.97 6.78 1zufA6 TRP 10 HA -0.04 0.08 0.37 -0.75 4.62 4.29 1zufA6 TRP 10 HB2 -0.04 0.01 0.02 -0.04 3.23 3.18 1zufA6 TRP 10 HB3 -0.03 0.06 0.06 -0.04 3.23 3.28 1zufA6 TRP 10 HD1 -0.04 -0.01 0.00 -0.04 7.22 7.13 1zufA6 TRP 10 HE1 -0.03 0.07 0.07 -0.04 10.20 10.27 1zufA6 TRP 10 HE3 -0.03 0.02 0.01 -0.04 7.59 7.55 1zufA6 TRP 10 HZ2 0.00 0.02 0.07 -0.04 7.44 7.49 1zufA6 TRP 10 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.12 1zufA6 TRP 10 HH2 0.00 0.01 0.04 -0.04 7.19 7.20 1zufA6 SER 11 H 0.10 0.04 -0.35 -0.55 8.46 7.71 1zufA6 SER 11 HA 0.03 0.19 0.67 -0.75 4.49 4.62 1zufA6 SER 11 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1zufA6 SER 11 HB3 -0.10 -0.00 0.02 -0.04 3.93 3.81 1zufA6 HIS 12 H 0.13 -0.08 -0.20 -0.55 8.41 7.72 1zufA6 HIS 12 HA -0.03 0.07 0.44 -0.75 4.63 4.35 1zufA6 HIS 12 HB2 -0.13 -0.02 0.06 -0.04 3.26 3.14 1zufA6 HIS 12 HB3 -0.01 0.08 0.10 -0.04 3.20 3.32 1zufA6 HIS 12 HD2 0.28 0.03 0.01 -0.04 6.97 7.26 1zufA6 HIS 12 HE1 0.08 0.01 0.00 -0.04 7.75 7.80 1zufA6 SER 13 H 0.04 0.12 -0.63 -0.55 8.46 7.45 1zufA6 SER 13 HA 0.02 -0.05 0.32 -0.75 4.49 4.03 1zufA6 SER 13 HB2 -0.34 0.08 0.20 -0.04 3.95 3.85 1zufA6 SER 13 HB3 -0.09 -0.08 0.04 -0.04 3.93 3.76 1zufA6 GLY 14 H 0.06 0.19 0.14 -0.55 8.43 8.28 1zufA6 GLY 14 HA2 0.18 0.02 0.40 -0.51 4.01 4.10 1zufA6 GLY 14 HA3 0.08 0.11 0.24 -0.51 4.01 3.93 1zufA6 VAL 15 H 0.06 0.52 -0.04 -0.55 8.24 8.23 1zufA6 VAL 15 HA 0.05 0.19 0.93 -0.75 4.13 4.55 1zufA6 VAL 15 HB 0.04 -0.07 0.08 -0.04 2.12 2.13 1zufA6 VAL 15 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 1zufA6 VAL 15 HG23 0.06 0.01 -0.27 -0.04 0.95 0.71 1zufA6 CYS 16 H 0.06 0.20 -0.03 -0.55 8.50 8.18 1zufA6 CYS 16 HA 0.04 0.25 0.49 -0.75 4.58 4.60 1zufA6 CYS 16 HB2 0.09 -0.03 0.05 -0.04 2.97 3.04 1zufA6 CYS 16 HB3 0.06 0.01 0.19 -0.04 2.97 3.19 1zufA6 ARG 17 H 0.03 0.46 0.55 -0.55 8.46 8.94 1zufA6 ARG 17 HA 0.02 0.16 0.76 -0.75 4.34 4.52 1zufA6 ARG 17 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 1zufA6 ARG 17 HB3 0.01 0.12 0.20 -0.04 1.80 2.10 1zufA6 ARG 17 HG2 0.01 -0.09 0.14 -0.04 1.67 1.69 1zufA6 ARG 17 HG3 0.02 0.02 -0.03 -0.04 1.67 1.63 1zufA6 ARG 17 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1zufA6 ARG 17 HD3 0.01 0.07 0.01 -0.04 3.22 3.27 1zufA6 ASP 18 H 0.01 0.16 0.22 -0.55 8.40 8.25 1zufA6 ASP 18 HA 0.02 0.24 0.99 -0.75 4.63 5.12 1zufA6 ASP 18 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1zufA6 ASP 18 HB3 0.01 -0.11 0.08 -0.04 2.70 2.63 1zufA6 LYS 19 H 0.01 0.98 0.35 -0.55 8.42 9.21 1zufA6 LYS 19 HA 0.01 0.06 0.26 -0.75 4.32 3.90 1zufA6 LYS 19 HB2 0.00 0.04 0.10 -0.04 1.87 1.97 1zufA6 LYS 19 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 1zufA6 LYS 19 HG2 0.01 -0.11 -0.39 -0.04 1.46 0.92 1zufA6 LYS 19 HG3 0.00 0.06 -0.52 -0.04 1.46 0.96 1zufA6 LYS 19 HD2 -0.01 0.18 0.01 -0.04 1.69 1.84 1zufA6 LYS 19 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.54 1zufA6 LYS 19 HE2 0.00 -0.00 -0.14 -0.04 2.99 2.81 1zufA6 LYS 19 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1zufA6 SER 20 H 0.01 0.10 -0.11 -0.55 8.46 7.91 1zufA6 SER 20 HA 0.00 0.14 0.43 -0.75 4.49 4.31 1zufA6 SER 20 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1zufA6 SER 20 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1zufA6 GLU 21 H 0.01 0.17 -0.82 -0.55 8.60 7.41 1zufA6 GLU 21 HA 0.01 0.15 0.83 -0.75 4.29 4.52 1zufA6 GLU 21 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1zufA6 GLU 21 HB3 0.01 -0.01 0.28 -0.04 1.99 2.23 1zufA6 GLU 21 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1zufA6 GLU 21 HG3 0.01 -0.13 -0.07 -0.04 2.34 2.11 1zufA6 ARG 22 H 0.00 0.28 -0.01 -0.55 8.46 8.18 1zufA6 ARG 22 HA 0.01 0.18 0.73 -0.75 4.34 4.50 1zufA6 ARG 22 HB2 0.00 0.00 0.12 -0.04 1.90 1.99 1zufA6 ARG 22 HB3 0.00 0.02 0.19 -0.04 1.80 1.97 1zufA6 ARG 22 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1zufA6 ARG 22 HG3 0.01 0.04 -0.08 -0.04 1.67 1.59 1zufA6 ARG 22 HD2 0.01 0.10 -0.53 -0.04 3.22 2.75 1zufA6 ARG 22 HD3 0.00 0.01 -0.12 -0.04 3.22 3.07 1zufA6 ASN 23 H 0.01 0.16 -0.63 -0.55 8.53 7.52 1zufA6 ASN 23 HA 0.00 0.22 0.73 -0.75 4.76 4.96 1zufA6 ASN 23 HB2 0.00 -0.08 0.02 -0.04 2.88 2.78 1zufA6 ASN 23 HB3 0.00 0.01 0.13 -0.04 2.79 2.90 1zufA6 ASN 23 HD21 0.00 -0.07 -0.16 -0.04 7.03 6.76 1zufA6 ASN 23 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1zufA6 CYS 24 H 0.00 0.09 -0.52 -0.55 8.50 7.53 1zufA6 CYS 24 HA 0.00 0.21 0.86 -0.75 4.58 4.90 1zufA6 CYS 24 HB2 0.01 -0.04 -0.04 -0.04 2.97 2.85 1zufA6 CYS 24 HB3 0.00 0.09 0.04 -0.04 2.97 3.06 1zufA6 LYS 25 H -0.01 0.09 0.13 -0.55 8.42 8.07 1zufA6 LYS 25 HA -0.02 0.16 0.53 -0.75 4.32 4.24 1zufA6 LYS 25 HB2 -0.04 0.03 0.15 -0.04 1.87 1.97 1zufA6 LYS 25 HB3 -0.05 0.07 0.09 -0.04 1.79 1.86 1zufA6 LYS 25 HG2 -0.03 -0.11 0.01 -0.04 1.46 1.29 1zufA6 LYS 25 HG3 -0.05 0.14 0.09 -0.04 1.46 1.60 1zufA6 LYS 25 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 1zufA6 LYS 25 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 1zufA6 LYS 25 HE2 -0.14 0.15 -0.02 -0.04 2.99 2.94 1zufA6 LYS 25 HE3 -0.07 -0.06 -0.00 -0.04 2.99 2.81 1zufA6 PRO 26 HA 0.00 0.01 0.44 -0.51 4.44 4.39 1zufA6 PRO 26 HB2 0.01 0.09 0.12 -0.04 2.28 2.45 1zufA6 PRO 26 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1zufA6 PRO 26 HG2 -0.01 0.03 0.16 -0.04 2.03 2.17 1zufA6 PRO 26 HG3 -0.01 0.02 0.12 -0.04 2.03 2.13 1zufA6 PRO 26 HD2 -0.03 0.08 0.22 -0.04 3.68 3.92 1zufA6 PRO 26 HD3 -0.01 0.16 0.21 -0.04 3.65 3.97 1zufA6 MET 27 H 0.01 0.10 0.25 -0.55 8.47 8.28 1zufA6 MET 27 HA 0.02 0.04 0.33 -0.75 4.52 4.16 1zufA6 MET 27 HB2 -0.01 0.20 0.03 -0.04 2.15 2.33 1zufA6 MET 27 HB3 0.00 -0.12 -0.09 -0.04 2.03 1.78 1zufA6 MET 27 HG2 0.01 -0.04 0.00 -0.04 2.63 2.56 1zufA6 MET 27 HG3 0.02 -0.03 -0.21 -0.04 2.56 2.31 1zufA6 MET 27 HE3 0.00 0.07 -0.15 -0.04 2.10 1.98 1zufA6 ALA 28 H 0.04 0.27 0.09 -0.55 8.40 8.25 1zufA6 ALA 28 HA 0.12 0.07 0.89 -0.75 4.34 4.67 1zufA6 ALA 28 HB3 0.18 0.00 0.05 -0.04 1.41 1.61 1zufA6 TRP 29 H 0.19 0.08 0.04 -0.55 7.97 7.74 1zufA6 TRP 29 HA 0.02 -0.01 0.33 -0.75 4.62 4.21 1zufA6 TRP 29 HB2 0.05 -0.07 0.13 -0.04 3.23 3.30 1zufA6 TRP 29 HB3 0.02 -0.02 -0.15 -0.04 3.23 3.03 1zufA6 TRP 29 HD1 -0.01 0.06 -0.19 -0.04 7.22 7.04 1zufA6 TRP 29 HE1 -0.11 -0.01 -0.04 -0.04 10.20 10.00 1zufA6 TRP 29 HE3 0.12 -0.08 0.09 -0.04 7.59 7.68 1zufA6 TRP 29 HZ2 -0.13 0.00 -0.03 -0.04 7.44 7.25 1zufA6 TRP 29 HZ3 -0.05 -0.03 0.03 -0.04 7.13 7.04 1zufA6 TRP 29 HH2 -0.11 0.04 -0.03 -0.04 7.19 7.05 1zufA6 THR 30 H 0.03 -0.02 0.13 -0.55 8.28 7.87 1zufA6 THR 30 HA -1.00 -0.07 0.42 -0.75 4.39 2.98 1zufA6 THR 30 HB -0.96 0.04 0.01 -0.04 4.32 3.37 1zufA6 THR 30 HG23 -1.61 0.02 -0.13 -0.04 1.22 -0.54 1zufA6 TYR 31 H -0.87 0.54 0.25 -0.55 8.29 7.66 1zufA6 TYR 31 HA -0.18 0.15 0.73 -0.75 4.56 4.50 1zufA6 TYR 31 HB2 -0.10 -0.10 0.03 -0.04 3.06 2.84 1zufA6 TYR 31 HB3 -0.12 0.08 -0.20 -0.04 2.98 2.70 1zufA6 TYR 31 HD2 -0.13 -0.12 -0.40 -0.04 7.15 6.46 1zufA6 TYR 31 HE2 -0.11 -0.03 -0.25 -0.04 6.85 6.42 1zufA6 CYS 32 H 0.14 0.22 -0.00 -0.55 8.50 8.31 1zufA6 CYS 32 HA -0.03 0.08 0.66 -0.75 4.58 4.54 1zufA6 CYS 32 HB2 0.06 0.05 -0.23 -0.04 2.97 2.81 1zufA6 CYS 32 HB3 0.09 0.00 0.00 -0.04 2.97 3.03 1zufA6 GLU 33 H 0.18 0.14 0.06 -0.55 8.60 8.44 1zufA6 GLU 33 HA 0.30 0.08 0.33 -0.75 4.29 4.24 1zufA6 GLU 33 HB2 0.20 0.01 0.01 -0.04 2.09 2.27 1zufA6 GLU 33 HB3 0.34 0.23 0.11 -0.04 1.99 2.63 1zufA6 GLU 33 HG2 0.20 0.08 -0.15 -0.04 2.34 2.42 1zufA6 GLU 33 HG3 0.15 -0.21 -0.13 -0.04 2.34 2.11 1zufA6 ASN 34 H 0.09 0.09 0.18 -0.55 8.53 8.34 1zufA6 ASN 34 HA -0.00 0.28 0.96 -0.75 4.76 5.24 1zufA6 ASN 34 HB2 0.04 0.09 0.04 -0.04 2.88 3.01 1zufA6 ASN 34 HB3 0.03 -0.07 0.10 -0.04 2.79 2.81 1zufA6 ASN 34 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 1zufA6 ASN 34 HD22 0.01 0.09 0.02 -0.04 7.74 7.82 1zufA6 ARG 35 H -0.03 0.23 0.18 -0.55 8.46 8.28 1zufA6 ARG 35 HA -0.05 0.16 0.44 -0.75 4.34 4.13 1zufA6 ARG 35 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.92 1zufA6 ARG 35 HB3 -0.03 0.05 0.11 -0.04 1.80 1.89 1zufA6 ARG 35 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.52 1zufA6 ARG 35 HG3 -0.06 0.04 0.04 -0.04 1.67 1.65 1zufA6 ARG 35 HD2 -0.10 0.03 -0.01 -0.04 3.22 3.10 1zufA6 ARG 35 HD3 -0.06 0.02 0.03 -0.04 3.22 3.17 1zufA6 ASN 36 H -0.00 -0.06 -0.50 -0.55 8.53 7.42 1zufA6 ASN 36 HA 0.00 0.17 0.67 -0.75 4.76 4.85 1zufA6 ASN 36 HB2 0.00 0.00 0.05 -0.04 2.88 2.89 1zufA6 ASN 36 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 1zufA6 ASN 36 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 1zufA6 ASN 36 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1zufA6 GLN 37 H 0.02 0.24 -0.16 -0.55 8.47 8.02 1zufA6 GLN 37 HA 0.02 0.08 1.16 -0.75 4.36 4.87 1zufA6 GLN 37 HB2 0.05 -0.22 0.09 -0.04 2.15 2.03 1zufA6 GLN 37 HB3 0.04 0.13 -0.00 -0.04 2.02 2.15 1zufA6 GLN 37 HG2 0.04 0.03 -0.10 -0.04 2.40 2.32 1zufA6 GLN 37 HG3 0.02 0.07 -0.15 -0.04 2.39 2.29 1zufA6 GLN 37 HE21 0.02 0.07 -0.11 -0.04 6.97 6.90 1zufA6 GLN 37 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 1zufA6 LYS 38 H 0.02 0.41 -0.07 -0.55 8.42 8.24 1zufA6 LYS 38 HA 0.02 0.15 0.88 -0.75 4.32 4.62 1zufA6 LYS 38 HB2 0.01 0.03 -0.06 -0.04 1.87 1.80 1zufA6 LYS 38 HB3 0.01 0.05 -0.20 -0.04 1.79 1.61 1zufA6 LYS 38 HG2 0.01 0.12 -0.36 -0.04 1.46 1.18 1zufA6 LYS 38 HG3 0.01 -0.14 -0.20 -0.04 1.46 1.09 1zufA6 LYS 38 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 1zufA6 LYS 38 HD3 0.01 -0.02 -0.29 -0.04 1.68 1.34 1zufA6 LYS 38 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 1zufA6 LYS 38 HE3 0.01 0.09 -0.08 -0.04 2.99 2.97 1zufA6 CYS 39 H -0.01 0.26 -0.01 -0.55 8.50 8.19 1zufA6 CYS 39 HA -0.00 0.06 0.52 -0.75 4.58 4.40 1zufA6 CYS 39 HB2 -0.11 -0.18 -0.34 -0.04 2.97 2.29 1zufA6 CYS 39 HB3 -0.13 0.21 -0.01 -0.04 2.97 3.01 1zufA6 CYS 40 H 0.02 0.45 -0.01 -0.55 8.50 8.40 1zufA6 CYS 40 HA 0.01 0.09 0.33 -0.75 4.58 4.26 1zufA6 CYS 40 HB2 0.01 0.01 0.11 -0.04 2.97 3.06 1zufA6 CYS 40 HB3 0.02 0.21 0.22 -0.04 2.97 3.39 1zufA6 GLU 41 H 0.00 0.30 -0.06 -0.55 8.60 8.29 1zufA6 GLU 41 HA 0.06 0.10 0.48 -0.75 4.29 4.18 1zufA6 GLU 41 HB2 -0.02 0.05 -0.54 -0.04 2.09 1.53 1zufA6 GLU 41 HB3 -0.10 -0.05 -0.01 -0.04 1.99 1.78 1zufA6 GLU 41 HG2 -0.14 -0.03 -0.06 -0.04 2.34 2.06 1zufA6 GLU 41 HG3 -0.12 0.02 -0.02 -0.04 2.34 2.18 1zufA6 TYR 42 H 0.32 0.26 0.17 -0.55 8.29 8.49 1zufA6 TYR 42 HA 0.02 -0.01 -0.02 -0.75 4.56 3.79 1zufA6 TYR 42 HB2 0.02 -0.02 -0.05 -0.04 3.06 2.97 1zufA6 TYR 42 HB3 0.03 0.11 -0.21 -0.04 2.98 2.86 1zufA6 TYR 42 HD2 0.03 0.01 0.05 -0.04 7.15 7.20 1zufA6 TYR 42 HE2 0.04 -0.02 0.01 -0.04 6.85 6.85