============================================================================= 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 -2.878 1.918 -10.712 -99.200 -91.000 PHE 4 1.000 -9.115 4.808 -12.444 -99.200 -91.000 TRP 10 1.040 -10.482 2.775 8.293 -99.200 -91.000 TRP6 10 1.020 -9.315 4.822 8.173 -99.200 -91.000 HIS 12 0.900 -17.592 3.496 0.521 -99.200 -91.000 TRP 29 1.040 -12.264 2.656 -4.945 -99.200 -91.000 TRP6 29 1.020 -11.997 3.821 -2.910 -99.200 -91.000 TYR 31 0.840 -5.612 3.196 1.402 -99.200 -91.000 TYR 42 0.840 -19.090 -5.403 -0.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zufA4 ILE 1 HA -0.00 -0.12 0.17 -0.75 4.18 3.48 1zufA4 ILE 1 HB -0.02 0.02 0.00 -0.04 1.89 1.85 1zufA4 ILE 1 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.34 1zufA4 ILE 1 HG13 0.03 -0.14 -0.33 -0.04 1.21 0.72 1zufA4 ILE 1 HG23 0.00 0.01 -0.05 -0.04 0.93 0.84 1zufA4 ILE 1 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.72 1zufA4 MET 2 H 0.05 -0.04 0.06 -0.55 8.47 7.99 1zufA4 MET 2 HA 0.08 0.28 0.88 -0.75 4.52 5.00 1zufA4 MET 2 HB2 0.08 -0.09 0.11 -0.04 2.15 2.21 1zufA4 MET 2 HB3 0.12 -0.01 -0.04 -0.04 2.03 2.07 1zufA4 MET 2 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.61 1zufA4 MET 2 HG3 0.05 0.10 0.01 -0.04 2.56 2.68 1zufA4 MET 2 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1zufA4 PHE 3 H 0.16 -0.11 0.07 -0.55 8.34 7.90 1zufA4 PHE 3 HA 0.07 0.14 0.35 -0.75 4.62 4.43 1zufA4 PHE 3 HB2 0.05 0.30 -0.06 -0.04 3.15 3.41 1zufA4 PHE 3 HB3 0.10 -0.13 -0.11 -0.04 3.06 2.88 1zufA4 PHE 3 HD2 0.06 0.01 -0.10 -0.04 7.28 7.21 1zufA4 PHE 3 HE2 -0.05 -0.00 -0.02 -0.04 7.38 7.26 1zufA4 PHE 3 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 1zufA4 PHE 4 H 0.27 -0.06 0.08 -0.55 8.34 8.08 1zufA4 PHE 4 HA -0.03 0.14 0.50 -0.75 4.62 4.47 1zufA4 PHE 4 HB2 0.25 0.07 -0.41 -0.04 3.15 3.03 1zufA4 PHE 4 HB3 0.12 -0.01 -0.00 -0.04 3.06 3.13 1zufA4 PHE 4 HD2 -0.04 0.09 0.10 -0.04 7.28 7.39 1zufA4 PHE 4 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.33 1zufA4 PHE 4 HZ -0.02 -0.01 0.01 -0.04 7.32 7.27 1zufA4 GLU 5 H 0.23 0.12 -0.01 -0.55 8.60 8.40 1zufA4 GLU 5 HA -0.15 0.03 0.43 -0.75 4.29 3.85 1zufA4 GLU 5 HB2 -0.39 0.20 -0.25 -0.04 2.09 1.61 1zufA4 GLU 5 HB3 -0.76 -0.04 0.10 -0.04 1.99 1.25 1zufA4 GLU 5 HG2 -0.80 -0.03 -0.02 -0.04 2.34 1.45 1zufA4 GLU 5 HG3 -0.42 0.02 0.03 -0.04 2.34 1.93 1zufA4 MET 6 H 0.07 0.07 0.14 -0.55 8.47 8.20 1zufA4 MET 6 HA 0.55 0.40 0.84 -0.75 4.52 5.55 1zufA4 MET 6 HB2 0.28 -0.03 0.04 -0.04 2.15 2.39 1zufA4 MET 6 HB3 0.57 0.04 0.05 -0.04 2.03 2.66 1zufA4 MET 6 HG2 0.27 0.19 -0.06 -0.04 2.63 2.99 1zufA4 MET 6 HG3 0.21 -0.27 -0.04 -0.04 2.56 2.41 1zufA4 MET 6 HE3 0.05 0.02 -0.05 -0.04 2.10 2.08 1zufA4 GLN 7 H 0.10 0.29 0.18 -0.55 8.47 8.49 1zufA4 GLN 7 HA -0.20 0.01 0.36 -0.75 4.36 3.77 1zufA4 GLN 7 HB2 0.05 0.10 -0.51 -0.04 2.15 1.76 1zufA4 GLN 7 HB3 0.13 0.10 -0.10 -0.04 2.02 2.11 1zufA4 GLN 7 HG2 -0.07 -0.13 0.18 -0.04 2.40 2.34 1zufA4 GLN 7 HG3 -0.01 0.07 0.13 -0.04 2.39 2.53 1zufA4 GLN 7 HE21 -0.17 0.15 -0.00 -0.04 6.97 6.91 1zufA4 GLN 7 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.57 1zufA4 ALA 8 H -0.63 0.10 0.14 -0.55 8.40 7.47 1zufA4 ALA 8 HA -1.03 0.31 0.46 -0.75 4.34 3.33 1zufA4 ALA 8 HB3 -1.86 0.01 0.14 -0.04 1.41 -0.33 1zufA4 CYS 9 H -0.66 0.31 0.22 -0.55 8.50 7.83 1zufA4 CYS 9 HA -0.26 0.22 0.83 -0.75 4.58 4.61 1zufA4 CYS 9 HB2 -0.13 0.37 0.08 -0.04 2.97 3.24 1zufA4 CYS 9 HB3 -0.39 -0.01 -0.01 -0.04 2.97 2.53 1zufA4 TRP 10 H -0.48 0.12 -0.19 -0.55 7.97 6.86 1zufA4 TRP 10 HA -0.00 0.09 0.38 -0.75 4.62 4.34 1zufA4 TRP 10 HB2 0.01 -0.00 0.04 -0.04 3.23 3.24 1zufA4 TRP 10 HB3 0.01 0.05 0.04 -0.04 3.23 3.29 1zufA4 TRP 10 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 1zufA4 TRP 10 HE1 0.03 0.05 0.06 -0.04 10.20 10.29 1zufA4 TRP 10 HE3 0.02 0.01 0.00 -0.04 7.59 7.58 1zufA4 TRP 10 HZ2 0.06 0.03 0.07 -0.04 7.44 7.57 1zufA4 TRP 10 HZ3 0.03 0.02 0.02 -0.04 7.13 7.16 1zufA4 TRP 10 HH2 0.06 0.01 0.04 -0.04 7.19 7.26 1zufA4 SER 11 H 0.18 0.10 -0.34 -0.55 8.46 7.86 1zufA4 SER 11 HA 0.11 0.21 0.83 -0.75 4.49 4.89 1zufA4 SER 11 HB2 0.19 -0.05 -0.01 -0.04 3.95 4.03 1zufA4 SER 11 HB3 0.20 0.04 0.08 -0.04 3.93 4.21 1zufA4 HIS 12 H 0.11 0.44 -0.51 -0.55 8.41 7.90 1zufA4 HIS 12 HA -0.04 0.12 0.64 -0.75 4.63 4.59 1zufA4 HIS 12 HB2 -0.10 -0.12 -0.07 -0.04 3.26 2.94 1zufA4 HIS 12 HB3 -0.12 0.03 0.19 -0.04 3.20 3.25 1zufA4 HIS 12 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 1zufA4 HIS 12 HE1 0.09 -0.03 0.00 -0.04 7.75 7.76 1zufA4 SER 13 H 0.02 0.03 -0.01 -0.55 8.46 7.95 1zufA4 SER 13 HA 0.02 0.04 0.37 -0.75 4.49 4.16 1zufA4 SER 13 HB2 -0.18 -0.04 -0.24 -0.04 3.95 3.45 1zufA4 SER 13 HB3 -0.13 0.05 0.04 -0.04 3.93 3.85 1zufA4 GLY 14 H 0.09 0.17 0.19 -0.55 8.43 8.34 1zufA4 GLY 14 HA2 0.10 -0.01 0.33 -0.51 4.01 3.92 1zufA4 GLY 14 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 1zufA4 VAL 15 H -0.01 0.47 -0.12 -0.55 8.24 8.03 1zufA4 VAL 15 HA 0.02 0.23 0.88 -0.75 4.13 4.50 1zufA4 VAL 15 HB -0.02 -0.15 0.02 -0.04 2.12 1.94 1zufA4 VAL 15 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1zufA4 VAL 15 HG23 0.01 0.06 -0.38 -0.04 0.95 0.59 1zufA4 CYS 16 H 0.03 0.23 -0.12 -0.55 8.50 8.09 1zufA4 CYS 16 HA 0.01 0.20 0.40 -0.75 4.58 4.44 1zufA4 CYS 16 HB2 0.05 -0.01 -0.01 -0.04 2.97 2.96 1zufA4 CYS 16 HB3 0.05 0.02 0.14 -0.04 2.97 3.14 1zufA4 ARG 17 H 0.00 0.46 0.48 -0.55 8.46 8.85 1zufA4 ARG 17 HA 0.01 0.20 0.89 -0.75 4.34 4.69 1zufA4 ARG 17 HB2 -0.01 0.14 0.08 -0.04 1.90 2.08 1zufA4 ARG 17 HB3 -0.01 0.01 0.16 -0.04 1.80 1.93 1zufA4 ARG 17 HG2 -0.00 0.01 0.01 -0.04 1.67 1.64 1zufA4 ARG 17 HG3 0.00 -0.07 0.12 -0.04 1.67 1.68 1zufA4 ARG 17 HD2 0.00 -0.00 -0.39 -0.04 3.22 2.79 1zufA4 ARG 17 HD3 0.00 0.03 -0.07 -0.04 3.22 3.14 1zufA4 ASP 18 H -0.00 0.12 0.18 -0.55 8.40 8.15 1zufA4 ASP 18 HA 0.00 0.29 0.87 -0.75 4.63 5.04 1zufA4 ASP 18 HB2 0.00 0.04 0.10 -0.04 2.71 2.80 1zufA4 ASP 18 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.61 1zufA4 LYS 19 H -0.01 0.85 0.34 -0.55 8.42 9.05 1zufA4 LYS 19 HA -0.02 0.04 0.31 -0.75 4.32 3.89 1zufA4 LYS 19 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.96 1zufA4 LYS 19 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.74 1zufA4 LYS 19 HG2 -0.02 -0.13 -0.26 -0.04 1.46 1.01 1zufA4 LYS 19 HG3 -0.02 0.09 -0.27 -0.04 1.46 1.22 1zufA4 LYS 19 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.58 1zufA4 LYS 19 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1zufA4 LYS 19 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1zufA4 LYS 19 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1zufA4 SER 20 H -0.01 0.02 -0.44 -0.55 8.46 7.48 1zufA4 SER 20 HA -0.01 0.24 0.69 -0.75 4.49 4.65 1zufA4 SER 20 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 1zufA4 SER 20 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1zufA4 GLU 21 H -0.01 0.62 -0.47 -0.55 8.60 8.19 1zufA4 GLU 21 HA -0.01 -0.05 0.44 -0.75 4.29 3.92 1zufA4 GLU 21 HB2 -0.01 -0.03 0.23 -0.04 2.09 2.24 1zufA4 GLU 21 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 1zufA4 GLU 21 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.27 1zufA4 GLU 21 HG3 -0.01 -0.23 -0.32 -0.04 2.34 1.74 1zufA4 ARG 22 H -0.01 0.14 0.23 -0.55 8.46 8.27 1zufA4 ARG 22 HA -0.01 0.19 0.64 -0.75 4.34 4.41 1zufA4 ARG 22 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.93 1zufA4 ARG 22 HB3 -0.01 0.01 0.19 -0.04 1.80 1.95 1zufA4 ARG 22 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.66 1zufA4 ARG 22 HG3 -0.01 0.19 0.01 -0.04 1.67 1.83 1zufA4 ARG 22 HD2 -0.01 0.06 0.17 -0.04 3.22 3.41 1zufA4 ARG 22 HD3 -0.01 -0.04 0.09 -0.04 3.22 3.22 1zufA4 ASN 23 H -0.01 -0.03 -0.53 -0.55 8.53 7.42 1zufA4 ASN 23 HA -0.01 0.21 0.61 -0.75 4.76 4.82 1zufA4 ASN 23 HB2 -0.01 -0.07 -0.23 -0.04 2.88 2.54 1zufA4 ASN 23 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1zufA4 ASN 23 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1zufA4 ASN 23 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1zufA4 CYS 24 H -0.02 0.20 -0.11 -0.55 8.50 8.02 1zufA4 CYS 24 HA -0.02 0.17 0.77 -0.75 4.58 4.74 1zufA4 CYS 24 HB2 -0.02 -0.03 0.06 -0.04 2.97 2.94 1zufA4 CYS 24 HB3 -0.03 0.12 0.00 -0.04 2.97 3.02 1zufA4 LYS 25 H -0.04 0.07 0.18 -0.55 8.42 8.07 1zufA4 LYS 25 HA -0.04 0.27 0.89 -0.75 4.32 4.69 1zufA4 LYS 25 HB2 -0.07 -0.03 0.08 -0.04 1.87 1.81 1zufA4 LYS 25 HB3 -0.09 0.06 0.08 -0.04 1.79 1.80 1zufA4 LYS 25 HG2 -0.04 -0.03 -0.21 -0.04 1.46 1.15 1zufA4 LYS 25 HG3 -0.06 0.04 -0.01 -0.04 1.46 1.39 1zufA4 LYS 25 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 1zufA4 LYS 25 HD3 -0.04 0.12 -0.00 -0.04 1.68 1.73 1zufA4 LYS 25 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1zufA4 LYS 25 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1zufA4 PRO 26 HA -0.05 0.05 0.38 -0.51 4.44 4.31 1zufA4 PRO 26 HB2 -0.08 -0.01 0.23 -0.04 2.28 2.39 1zufA4 PRO 26 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 1zufA4 PRO 26 HG2 -0.05 0.03 0.11 -0.04 2.03 2.08 1zufA4 PRO 26 HG3 -0.04 0.06 0.11 -0.04 2.03 2.12 1zufA4 PRO 26 HD2 -0.08 0.09 0.19 -0.04 3.68 3.84 1zufA4 PRO 26 HD3 -0.05 0.18 0.22 -0.04 3.65 3.96 1zufA4 MET 27 H -0.06 0.15 0.38 -0.55 8.47 8.40 1zufA4 MET 27 HA -0.10 -0.14 0.41 -0.75 4.52 3.93 1zufA4 MET 27 HB2 -0.07 0.32 0.05 -0.04 2.15 2.41 1zufA4 MET 27 HB3 -0.06 -0.08 0.08 -0.04 2.03 1.94 1zufA4 MET 27 HG2 -0.04 -0.03 -0.05 -0.04 2.63 2.46 1zufA4 MET 27 HG3 -0.04 -0.10 -0.01 -0.04 2.56 2.37 1zufA4 MET 27 HE3 -0.04 -0.04 -0.11 -0.04 2.10 1.87 1zufA4 ALA 28 H -0.15 0.43 0.23 -0.55 8.40 8.36 1zufA4 ALA 28 HA -0.07 0.21 0.91 -0.75 4.34 4.64 1zufA4 ALA 28 HB3 -0.32 -0.01 0.06 -0.04 1.41 1.10 1zufA4 TRP 29 H 0.02 0.13 0.15 -0.55 7.97 7.73 1zufA4 TRP 29 HA 0.03 0.02 0.33 -0.75 4.62 4.24 1zufA4 TRP 29 HB2 0.09 0.16 0.11 -0.04 3.23 3.55 1zufA4 TRP 29 HB3 0.11 -0.05 0.13 -0.04 3.23 3.38 1zufA4 TRP 29 HD1 0.07 -0.01 0.07 -0.04 7.22 7.30 1zufA4 TRP 29 HE1 -0.00 -0.00 0.01 -0.04 10.20 10.16 1zufA4 TRP 29 HE3 -0.06 -0.15 -0.40 -0.04 7.59 6.93 1zufA4 TRP 29 HZ2 -0.28 -0.01 -0.04 -0.04 7.44 7.07 1zufA4 TRP 29 HZ3 -0.27 -0.11 -0.20 -0.04 7.13 6.51 1zufA4 TRP 29 HH2 -0.31 0.00 -0.11 -0.04 7.19 6.73 1zufA4 THR 30 H -1.16 -0.10 -0.52 -0.55 8.28 5.95 1zufA4 THR 30 HA -0.47 0.10 0.53 -0.75 4.39 3.80 1zufA4 THR 30 HB -0.76 0.06 -0.04 -0.04 4.32 3.54 1zufA4 THR 30 HG23 -2.26 -0.01 -0.01 -0.04 1.22 -1.11 1zufA4 TYR 31 H -0.69 0.52 0.21 -0.55 8.29 7.78 1zufA4 TYR 31 HA -0.11 -0.05 0.86 -0.75 4.56 4.50 1zufA4 TYR 31 HB2 -0.05 -0.07 0.08 -0.04 3.06 2.97 1zufA4 TYR 31 HB3 -0.04 0.17 -0.11 -0.04 2.98 2.95 1zufA4 TYR 31 HD2 -0.03 0.03 -0.49 -0.04 7.15 6.63 1zufA4 TYR 31 HE2 -0.04 0.01 -0.28 -0.04 6.85 6.51 1zufA4 CYS 32 H 0.16 0.24 0.05 -0.55 8.50 8.40 1zufA4 CYS 32 HA 0.01 0.11 0.65 -0.75 4.58 4.60 1zufA4 CYS 32 HB2 0.05 -0.01 -0.30 -0.04 2.97 2.68 1zufA4 CYS 32 HB3 0.09 -0.08 0.05 -0.04 2.97 2.99 1zufA4 GLU 33 H 0.13 0.24 0.07 -0.55 8.60 8.49 1zufA4 GLU 33 HA 0.20 0.08 0.35 -0.75 4.29 4.17 1zufA4 GLU 33 HB2 0.28 0.16 -0.34 -0.04 2.09 2.14 1zufA4 GLU 33 HB3 0.15 -0.07 -0.02 -0.04 1.99 2.01 1zufA4 GLU 33 HG2 0.16 -0.02 -0.03 -0.04 2.34 2.41 1zufA4 GLU 33 HG3 0.32 0.02 0.13 -0.04 2.34 2.78 1zufA4 ASN 34 H 0.06 0.08 0.18 -0.55 8.53 8.31 1zufA4 ASN 34 HA -0.00 0.23 0.77 -0.75 4.76 5.00 1zufA4 ASN 34 HB2 0.03 0.10 0.10 -0.04 2.88 3.07 1zufA4 ASN 34 HB3 0.02 -0.06 0.14 -0.04 2.79 2.85 1zufA4 ASN 34 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1zufA4 ASN 34 HD22 0.01 0.09 0.03 -0.04 7.74 7.82 1zufA4 ARG 35 H -0.03 0.20 0.20 -0.55 8.46 8.28 1zufA4 ARG 35 HA -0.06 0.16 0.40 -0.75 4.34 4.08 1zufA4 ARG 35 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.90 1zufA4 ARG 35 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 1zufA4 ARG 35 HG2 -0.06 -0.03 0.10 -0.04 1.67 1.63 1zufA4 ARG 35 HG3 -0.04 0.03 0.05 -0.04 1.67 1.68 1zufA4 ARG 35 HD2 -0.07 0.03 0.01 -0.04 3.22 3.15 1zufA4 ARG 35 HD3 -0.07 0.02 0.04 -0.04 3.22 3.17 1zufA4 ASN 36 H -0.01 -0.07 -0.48 -0.55 8.53 7.42 1zufA4 ASN 36 HA -0.01 0.17 0.68 -0.75 4.76 4.85 1zufA4 ASN 36 HB2 -0.00 0.02 0.04 -0.04 2.88 2.89 1zufA4 ASN 36 HB3 0.00 -0.01 0.00 -0.04 2.79 2.75 1zufA4 ASN 36 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 1zufA4 ASN 36 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 1zufA4 GLN 37 H 0.01 0.17 -0.17 -0.55 8.47 7.93 1zufA4 GLN 37 HA 0.01 0.32 1.13 -0.75 4.36 5.07 1zufA4 GLN 37 HB2 0.04 -0.19 0.13 -0.04 2.15 2.08 1zufA4 GLN 37 HB3 0.04 0.03 -0.05 -0.04 2.02 1.99 1zufA4 GLN 37 HG2 0.03 0.07 -0.14 -0.04 2.40 2.32 1zufA4 GLN 37 HG3 0.02 0.06 -0.21 -0.04 2.39 2.21 1zufA4 GLN 37 HE21 0.01 0.04 -0.24 -0.04 6.97 6.74 1zufA4 GLN 37 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 1zufA4 LYS 38 H 0.00 0.46 0.13 -0.55 8.42 8.46 1zufA4 LYS 38 HA 0.03 0.07 0.96 -0.75 4.32 4.62 1zufA4 LYS 38 HB2 -0.01 0.11 -0.01 -0.04 1.87 1.92 1zufA4 LYS 38 HB3 -0.01 0.04 -0.16 -0.04 1.79 1.62 1zufA4 LYS 38 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.23 1zufA4 LYS 38 HG3 -0.01 -0.11 -0.16 -0.04 1.46 1.13 1zufA4 LYS 38 HD2 -0.03 -0.07 -0.20 -0.04 1.69 1.35 1zufA4 LYS 38 HD3 -0.03 0.09 -0.26 -0.04 1.68 1.44 1zufA4 LYS 38 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.89 1zufA4 LYS 38 HE3 -0.03 0.07 -0.02 -0.04 2.99 2.98 1zufA4 CYS 39 H -0.01 0.27 0.12 -0.55 8.50 8.34 1zufA4 CYS 39 HA -0.04 0.01 0.41 -0.75 4.58 4.20 1zufA4 CYS 39 HB2 -0.12 -0.18 -0.45 -0.04 2.97 2.18 1zufA4 CYS 39 HB3 -0.18 0.26 -0.24 -0.04 2.97 2.76 1zufA4 CYS 40 H -0.04 0.41 0.02 -0.55 8.50 8.34 1zufA4 CYS 40 HA -0.07 0.10 0.53 -0.75 4.58 4.39 1zufA4 CYS 40 HB2 -0.03 0.33 0.24 -0.04 2.97 3.47 1zufA4 CYS 40 HB3 -0.05 -0.00 0.04 -0.04 2.97 2.92 1zufA4 GLU 41 H -0.10 0.20 -0.38 -0.55 8.60 7.77 1zufA4 GLU 41 HA -0.26 0.07 0.30 -0.75 4.29 3.65 1zufA4 GLU 41 HB2 -0.15 0.16 -0.26 -0.04 2.09 1.79 1zufA4 GLU 41 HB3 -0.18 -0.07 0.03 -0.04 1.99 1.73 1zufA4 GLU 41 HG2 -0.24 -0.03 -0.02 -0.04 2.34 2.01 1zufA4 GLU 41 HG3 -0.62 -0.07 -0.13 -0.04 2.34 1.48 1zufA4 TYR 42 H -0.15 0.24 0.11 -0.55 8.29 7.95 1zufA4 TYR 42 HA -0.03 -0.08 -0.06 -0.75 4.56 3.64 1zufA4 TYR 42 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 1zufA4 TYR 42 HB3 -0.04 0.13 -0.11 -0.04 2.98 2.91 1zufA4 TYR 42 HD2 -0.04 0.08 -0.04 -0.04 7.15 7.11 1zufA4 TYR 42 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76