============================================================================= 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 -11.316 8.942 -9.759 -99.200 -91.000 PHE 4 1.000 -13.458 12.930 -3.479 -99.200 -91.000 TRP 10 1.040 -11.320 3.749 7.813 -99.200 -91.000 TRP6 10 1.020 -10.050 1.767 7.984 -99.200 -91.000 HIS 12 0.900 -16.555 2.980 -0.190 -99.200 -91.000 TRP 29 1.040 -12.731 2.370 -4.205 -99.200 -91.000 TRP6 29 1.020 -12.449 4.431 -3.091 -99.200 -91.000 TYR 31 0.840 -5.961 4.505 1.606 -99.200 -91.000 TYR 42 0.840 -18.655 -6.187 -0.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zufA16 ILE 1 HA -0.03 -0.14 0.21 -0.75 4.18 3.46 1zufA16 ILE 1 HB -0.04 0.08 -0.08 -0.04 1.89 1.80 1zufA16 ILE 1 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.45 1zufA16 ILE 1 HG13 -0.06 0.01 0.13 -0.04 1.21 1.26 1zufA16 ILE 1 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1zufA16 ILE 1 HD13 -0.03 0.00 0.01 -0.04 0.88 0.83 1zufA16 MET 2 H -0.05 0.03 0.07 -0.55 8.47 7.97 1zufA16 MET 2 HA -0.21 0.15 0.56 -0.75 4.52 4.27 1zufA16 MET 2 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 1zufA16 MET 2 HB3 -0.02 -0.14 0.17 -0.04 2.03 2.00 1zufA16 MET 2 HG2 -0.08 0.00 -0.16 -0.04 2.63 2.35 1zufA16 MET 2 HG3 -0.06 0.02 0.01 -0.04 2.56 2.49 1zufA16 MET 2 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.07 1zufA16 PHE 3 H 0.05 0.00 0.06 -0.55 8.34 7.90 1zufA16 PHE 3 HA -0.12 -0.00 0.34 -0.75 4.62 4.08 1zufA16 PHE 3 HB2 -0.08 -0.03 0.10 -0.04 3.15 3.10 1zufA16 PHE 3 HB3 -0.08 -0.02 0.02 -0.04 3.06 2.93 1zufA16 PHE 3 HD2 -0.06 -0.05 -0.15 -0.04 7.28 6.98 1zufA16 PHE 3 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.20 1zufA16 PHE 3 HZ -0.19 -0.01 -0.01 -0.04 7.32 7.07 1zufA16 PHE 4 H -0.46 0.08 0.14 -0.55 8.34 7.54 1zufA16 PHE 4 HA -0.13 0.11 0.60 -0.75 4.62 4.45 1zufA16 PHE 4 HB2 -0.39 -0.04 0.14 -0.04 3.15 2.82 1zufA16 PHE 4 HB3 -0.10 0.05 -0.00 -0.04 3.06 2.96 1zufA16 PHE 4 HD2 -0.13 -0.05 0.06 -0.04 7.28 7.12 1zufA16 PHE 4 HE2 -0.03 -0.04 0.01 -0.04 7.38 7.28 1zufA16 PHE 4 HZ -0.01 -0.04 0.02 -0.04 7.32 7.24 1zufA16 GLU 5 H 0.03 0.21 0.16 -0.55 8.60 8.45 1zufA16 GLU 5 HA 0.15 0.02 0.29 -0.75 4.29 4.00 1zufA16 GLU 5 HB2 0.10 0.03 0.19 -0.04 2.09 2.37 1zufA16 GLU 5 HB3 0.14 -0.04 0.08 -0.04 1.99 2.12 1zufA16 GLU 5 HG2 0.10 -0.02 0.00 -0.04 2.34 2.38 1zufA16 GLU 5 HG3 0.14 0.00 0.03 -0.04 2.34 2.47 1zufA16 MET 6 H 0.17 0.10 0.02 -0.55 8.47 8.22 1zufA16 MET 6 HA 0.38 0.22 0.77 -0.75 4.52 5.13 1zufA16 MET 6 HB2 0.37 -0.02 -0.05 -0.04 2.15 2.41 1zufA16 MET 6 HB3 0.12 -0.10 0.10 -0.04 2.03 2.11 1zufA16 MET 6 HG2 0.22 0.27 -0.25 -0.04 2.63 2.83 1zufA16 MET 6 HG3 0.20 -0.05 -0.25 -0.04 2.56 2.42 1zufA16 MET 6 HE3 0.13 0.01 -0.05 -0.04 2.10 2.15 1zufA16 GLN 7 H -0.65 0.20 0.20 -0.55 8.47 7.67 1zufA16 GLN 7 HA -0.20 0.03 0.36 -0.75 4.36 3.79 1zufA16 GLN 7 HB2 0.15 0.10 -0.49 -0.04 2.15 1.87 1zufA16 GLN 7 HB3 -0.23 0.12 -0.02 -0.04 2.02 1.85 1zufA16 GLN 7 HG2 -0.05 -0.11 0.15 -0.04 2.40 2.35 1zufA16 GLN 7 HG3 0.05 0.01 0.23 -0.04 2.39 2.63 1zufA16 GLN 7 HE21 0.00 -0.05 0.05 -0.04 6.97 6.93 1zufA16 GLN 7 HE22 -0.13 0.01 0.03 -0.04 7.69 7.56 1zufA16 ALA 8 H -0.35 0.11 0.19 -0.55 8.40 7.80 1zufA16 ALA 8 HA -0.92 0.31 0.66 -0.75 4.34 3.64 1zufA16 ALA 8 HB3 -1.16 0.00 0.18 -0.04 1.41 0.38 1zufA16 CYS 9 H -1.28 0.30 0.23 -0.55 8.50 7.20 1zufA16 CYS 9 HA -0.40 0.27 0.82 -0.75 4.58 4.52 1zufA16 CYS 9 HB2 -0.24 0.10 -0.03 -0.04 2.97 2.76 1zufA16 CYS 9 HB3 -0.56 0.13 -0.04 -0.04 2.97 2.46 1zufA16 TRP 10 H -0.83 0.11 -0.21 -0.55 7.97 6.50 1zufA16 TRP 10 HA -0.02 0.11 0.43 -0.75 4.62 4.38 1zufA16 TRP 10 HB2 -0.03 -0.00 0.07 -0.04 3.23 3.23 1zufA16 TRP 10 HB3 -0.02 0.07 0.06 -0.04 3.23 3.30 1zufA16 TRP 10 HD1 -0.01 0.04 0.05 -0.04 7.22 7.25 1zufA16 TRP 10 HE1 0.03 0.03 0.07 -0.04 10.20 10.29 1zufA16 TRP 10 HE3 -0.02 0.03 -0.04 -0.04 7.59 7.52 1zufA16 TRP 10 HZ2 0.04 0.06 0.11 -0.04 7.44 7.61 1zufA16 TRP 10 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 1zufA16 TRP 10 HH2 0.02 0.06 0.06 -0.04 7.19 7.28 1zufA16 SER 11 H 0.08 0.11 -0.14 -0.55 8.46 7.96 1zufA16 SER 11 HA 0.02 0.19 0.62 -0.75 4.49 4.56 1zufA16 SER 11 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1zufA16 SER 11 HB3 -0.07 0.00 0.02 -0.04 3.93 3.84 1zufA16 HIS 12 H 0.03 0.03 -0.86 -0.55 8.41 7.07 1zufA16 HIS 12 HA 0.01 0.18 0.88 -0.75 4.63 4.95 1zufA16 HIS 12 HB2 -0.24 -0.17 0.06 -0.04 3.26 2.88 1zufA16 HIS 12 HB3 -0.09 0.13 0.03 -0.04 3.20 3.22 1zufA16 HIS 12 HD2 -0.21 0.02 -0.05 -0.04 6.97 6.68 1zufA16 HIS 12 HE1 0.24 -0.02 -0.02 -0.04 7.75 7.90 1zufA16 SER 13 H 0.07 0.26 -0.03 -0.55 8.46 8.21 1zufA16 SER 13 HA 0.09 -0.03 0.41 -0.75 4.49 4.21 1zufA16 SER 13 HB2 0.02 -0.03 -0.39 -0.04 3.95 3.51 1zufA16 SER 13 HB3 0.06 0.07 0.12 -0.04 3.93 4.14 1zufA16 GLY 14 H 0.11 0.18 0.15 -0.55 8.43 8.32 1zufA16 GLY 14 HA2 0.14 -0.09 0.38 -0.51 4.01 3.94 1zufA16 GLY 14 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 1zufA16 VAL 15 H -0.01 0.48 -0.19 -0.55 8.24 7.97 1zufA16 VAL 15 HA 0.04 0.15 0.71 -0.75 4.13 4.28 1zufA16 VAL 15 HB -0.00 -0.11 -0.04 -0.04 2.12 1.93 1zufA16 VAL 15 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1zufA16 VAL 15 HG23 0.04 0.11 -0.45 -0.04 0.95 0.62 1zufA16 CYS 16 H 0.05 0.17 -0.06 -0.55 8.50 8.12 1zufA16 CYS 16 HA 0.01 0.22 0.32 -0.75 4.58 4.38 1zufA16 CYS 16 HB2 0.08 -0.03 -0.02 -0.04 2.97 2.96 1zufA16 CYS 16 HB3 0.08 0.03 0.13 -0.04 2.97 3.16 1zufA16 ARG 17 H 0.00 0.52 0.47 -0.55 8.46 8.90 1zufA16 ARG 17 HA 0.01 0.18 0.86 -0.75 4.34 4.64 1zufA16 ARG 17 HB2 0.01 0.12 -0.08 -0.04 1.90 1.90 1zufA16 ARG 17 HB3 0.00 0.04 0.06 -0.04 1.80 1.87 1zufA16 ARG 17 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1zufA16 ARG 17 HG3 0.01 -0.14 0.14 -0.04 1.67 1.64 1zufA16 ARG 17 HD2 0.02 0.13 -0.01 -0.04 3.22 3.32 1zufA16 ARG 17 HD3 0.02 0.02 -0.18 -0.04 3.22 3.03 1zufA16 ASP 18 H 0.01 0.11 0.16 -0.55 8.40 8.13 1zufA16 ASP 18 HA 0.01 0.27 0.69 -0.75 4.63 4.84 1zufA16 ASP 18 HB2 0.00 -0.06 0.06 -0.04 2.71 2.67 1zufA16 ASP 18 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1zufA16 LYS 19 H 0.00 0.53 0.31 -0.55 8.42 8.70 1zufA16 LYS 19 HA -0.00 0.06 0.41 -0.75 4.32 4.03 1zufA16 LYS 19 HB2 0.00 0.10 0.14 -0.04 1.87 2.06 1zufA16 LYS 19 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 1zufA16 LYS 19 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1zufA16 LYS 19 HG3 0.00 0.05 -0.08 -0.04 1.46 1.39 1zufA16 LYS 19 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 1zufA16 LYS 19 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 1zufA16 LYS 19 HE2 0.01 0.06 -0.01 -0.04 2.99 3.00 1zufA16 LYS 19 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1zufA16 SER 20 H 0.00 0.04 -0.19 -0.55 8.46 7.77 1zufA16 SER 20 HA 0.00 0.25 0.79 -0.75 4.49 4.78 1zufA16 SER 20 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1zufA16 SER 20 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1zufA16 GLU 21 H 0.00 0.37 -0.65 -0.55 8.60 7.78 1zufA16 GLU 21 HA 0.00 0.09 0.45 -0.75 4.29 4.08 1zufA16 GLU 21 HB2 0.00 0.14 0.17 -0.04 2.09 2.36 1zufA16 GLU 21 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1zufA16 GLU 21 HG2 0.00 0.03 0.16 -0.04 2.34 2.49 1zufA16 GLU 21 HG3 0.00 -0.04 0.10 -0.04 2.34 2.36 1zufA16 ARG 22 H 0.00 0.10 0.12 -0.55 8.46 8.14 1zufA16 ARG 22 HA 0.00 0.28 0.88 -0.75 4.34 4.74 1zufA16 ARG 22 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 1zufA16 ARG 22 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 1zufA16 ARG 22 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 1zufA16 ARG 22 HG3 0.00 0.15 -0.39 -0.04 1.67 1.38 1zufA16 ARG 22 HD2 0.00 -0.17 0.04 -0.04 3.22 3.06 1zufA16 ARG 22 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1zufA16 ASN 23 H 0.00 0.02 -0.08 -0.55 8.53 7.92 1zufA16 ASN 23 HA 0.00 0.22 0.59 -0.75 4.76 4.82 1zufA16 ASN 23 HB2 0.00 -0.06 -0.22 -0.04 2.88 2.56 1zufA16 ASN 23 HB3 0.00 -0.01 0.13 -0.04 2.79 2.87 1zufA16 ASN 23 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1zufA16 ASN 23 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1zufA16 CYS 24 H -0.00 0.14 -0.07 -0.55 8.50 8.02 1zufA16 CYS 24 HA -0.01 0.13 0.80 -0.75 4.58 4.75 1zufA16 CYS 24 HB2 -0.01 -0.08 0.03 -0.04 2.97 2.87 1zufA16 CYS 24 HB3 -0.01 0.06 -0.03 -0.04 2.97 2.95 1zufA16 LYS 25 H -0.03 0.13 0.17 -0.55 8.42 8.14 1zufA16 LYS 25 HA -0.03 0.21 0.69 -0.75 4.32 4.44 1zufA16 LYS 25 HB2 -0.07 0.09 0.12 -0.04 1.87 1.97 1zufA16 LYS 25 HB3 -0.06 0.04 0.05 -0.04 1.79 1.77 1zufA16 LYS 25 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 1zufA16 LYS 25 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.41 1zufA16 LYS 25 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1zufA16 LYS 25 HD3 -0.01 -0.00 -0.25 -0.04 1.68 1.37 1zufA16 LYS 25 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 1zufA16 LYS 25 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1zufA16 PRO 26 HA -0.03 0.02 0.37 -0.51 4.44 4.29 1zufA16 PRO 26 HB2 -0.04 0.08 0.18 -0.04 2.28 2.46 1zufA16 PRO 26 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1zufA16 PRO 26 HG2 -0.05 0.02 0.10 -0.04 2.03 2.05 1zufA16 PRO 26 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1zufA16 PRO 26 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1zufA16 PRO 26 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 1zufA16 MET 27 H -0.04 0.12 0.34 -0.55 8.47 8.34 1zufA16 MET 27 HA -0.10 -0.04 0.29 -0.75 4.52 3.91 1zufA16 MET 27 HB2 -0.08 0.23 -0.04 -0.04 2.15 2.22 1zufA16 MET 27 HB3 -0.05 -0.05 0.07 -0.04 2.03 1.97 1zufA16 MET 27 HG2 -0.02 -0.02 -0.07 -0.04 2.63 2.47 1zufA16 MET 27 HG3 -0.02 -0.06 -0.06 -0.04 2.56 2.38 1zufA16 MET 27 HE3 -0.02 0.02 -0.13 -0.04 2.10 1.92 1zufA16 ALA 28 H -0.12 0.32 0.03 -0.55 8.40 8.08 1zufA16 ALA 28 HA 0.09 0.09 0.86 -0.75 4.34 4.62 1zufA16 ALA 28 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 1zufA16 TRP 29 H 0.17 0.08 -0.01 -0.55 7.97 7.66 1zufA16 TRP 29 HA -0.06 0.01 0.31 -0.75 4.62 4.13 1zufA16 TRP 29 HB2 -0.08 -0.03 0.21 -0.04 3.23 3.29 1zufA16 TRP 29 HB3 -0.06 -0.02 0.03 -0.04 3.23 3.14 1zufA16 TRP 29 HD1 -0.14 -0.18 -0.55 -0.04 7.22 6.31 1zufA16 TRP 29 HE1 -0.41 -0.02 -0.08 -0.04 10.20 9.65 1zufA16 TRP 29 HE3 -0.18 -0.05 0.14 -0.04 7.59 7.46 1zufA16 TRP 29 HZ2 -0.55 -0.02 -0.06 -0.04 7.44 6.77 1zufA16 TRP 29 HZ3 -0.23 -0.05 -0.35 -0.04 7.13 6.45 1zufA16 TRP 29 HH2 -0.20 -0.03 -0.11 -0.04 7.19 6.81 1zufA16 THR 30 H 0.13 0.02 0.20 -0.55 8.28 8.08 1zufA16 THR 30 HA -0.97 -0.05 0.50 -0.75 4.39 3.12 1zufA16 THR 30 HB -1.21 0.02 -0.07 -0.04 4.32 3.02 1zufA16 THR 30 HG23 -3.02 -0.01 -0.25 -0.04 1.22 -2.10 1zufA16 TYR 31 H -0.93 0.40 0.32 -0.55 8.29 7.53 1zufA16 TYR 31 HA -0.20 0.08 0.63 -0.75 4.56 4.32 1zufA16 TYR 31 HB2 -0.11 -0.04 -0.09 -0.04 3.06 2.78 1zufA16 TYR 31 HB3 -0.10 0.12 -0.12 -0.04 2.98 2.83 1zufA16 TYR 31 HD2 -0.14 0.06 -0.33 -0.04 7.15 6.69 1zufA16 TYR 31 HE2 -0.05 -0.01 -0.17 -0.04 6.85 6.58 1zufA16 CYS 32 H 0.03 0.19 0.12 -0.55 8.50 8.29 1zufA16 CYS 32 HA -0.16 0.10 0.71 -0.75 4.58 4.48 1zufA16 CYS 32 HB2 -0.01 -0.06 -0.19 -0.04 2.97 2.67 1zufA16 CYS 32 HB3 0.03 0.18 0.06 -0.04 2.97 3.21 1zufA16 GLU 33 H 0.05 0.25 0.06 -0.55 8.60 8.41 1zufA16 GLU 33 HA 0.07 0.12 0.47 -0.75 4.29 4.20 1zufA16 GLU 33 HB2 0.13 -0.07 -0.14 -0.04 2.09 1.97 1zufA16 GLU 33 HB3 0.07 -0.00 0.01 -0.04 1.99 2.03 1zufA16 GLU 33 HG2 0.23 0.04 0.21 -0.04 2.34 2.78 1zufA16 GLU 33 HG3 0.35 0.04 -0.05 -0.04 2.34 2.64 1zufA16 ASN 34 H 0.04 0.11 0.18 -0.55 8.53 8.31 1zufA16 ASN 34 HA -0.01 0.22 0.76 -0.75 4.76 4.98 1zufA16 ASN 34 HB2 0.02 0.08 0.11 -0.04 2.88 3.05 1zufA16 ASN 34 HB3 0.01 -0.10 0.10 -0.04 2.79 2.76 1zufA16 ASN 34 HD21 -0.00 0.06 0.06 -0.04 7.03 7.11 1zufA16 ASN 34 HD22 -0.00 0.07 0.06 -0.04 7.74 7.83 1zufA16 ARG 35 H -0.01 0.21 0.18 -0.55 8.46 8.28 1zufA16 ARG 35 HA -0.01 0.15 0.39 -0.75 4.34 4.12 1zufA16 ARG 35 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 1zufA16 ARG 35 HB3 -0.00 0.05 0.10 -0.04 1.80 1.90 1zufA16 ARG 35 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.64 1zufA16 ARG 35 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1zufA16 ARG 35 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 1zufA16 ARG 35 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1zufA16 ASN 36 H 0.00 -0.06 -0.53 -0.55 8.53 7.39 1zufA16 ASN 36 HA 0.00 0.17 0.66 -0.75 4.76 4.85 1zufA16 ASN 36 HB2 0.00 0.00 0.03 -0.04 2.88 2.87 1zufA16 ASN 36 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.73 1zufA16 ASN 36 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1zufA16 ASN 36 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1zufA16 GLN 37 H 0.01 0.22 -0.21 -0.55 8.47 7.95 1zufA16 GLN 37 HA 0.01 0.31 1.02 -0.75 4.36 4.95 1zufA16 GLN 37 HB2 0.03 -0.16 0.06 -0.04 2.15 2.04 1zufA16 GLN 37 HB3 0.03 0.06 -0.19 -0.04 2.02 1.88 1zufA16 GLN 37 HG2 0.02 0.06 -0.26 -0.04 2.40 2.19 1zufA16 GLN 37 HG3 0.01 0.02 -0.50 -0.04 2.39 1.88 1zufA16 GLN 37 HE21 0.01 0.03 -0.15 -0.04 6.97 6.82 1zufA16 GLN 37 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 1zufA16 LYS 38 H 0.00 0.54 0.21 -0.55 8.42 8.62 1zufA16 LYS 38 HA -0.01 0.07 0.95 -0.75 4.32 4.58 1zufA16 LYS 38 HB2 -0.02 0.06 -0.04 -0.04 1.87 1.83 1zufA16 LYS 38 HB3 -0.00 0.03 -0.12 -0.04 1.79 1.66 1zufA16 LYS 38 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1zufA16 LYS 38 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.24 1zufA16 LYS 38 HD2 -0.03 -0.04 -0.18 -0.04 1.69 1.39 1zufA16 LYS 38 HD3 -0.03 0.05 -0.21 -0.04 1.68 1.45 1zufA16 LYS 38 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1zufA16 LYS 38 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1zufA16 CYS 39 H -0.08 0.16 -0.02 -0.55 8.50 8.01 1zufA16 CYS 39 HA -0.05 0.00 0.29 -0.75 4.58 4.06 1zufA16 CYS 39 HB2 -0.19 -0.11 -0.22 -0.04 2.97 2.40 1zufA16 CYS 39 HB3 -0.24 0.19 0.02 -0.04 2.97 2.90 1zufA16 CYS 40 H -0.04 0.54 0.08 -0.55 8.50 8.53 1zufA16 CYS 40 HA -0.07 0.04 0.38 -0.75 4.58 4.17 1zufA16 CYS 40 HB2 -0.03 0.21 0.23 -0.04 2.97 3.34 1zufA16 CYS 40 HB3 -0.04 -0.02 0.10 -0.04 2.97 2.97 1zufA16 GLU 41 H -0.10 0.35 -0.19 -0.55 8.60 8.11 1zufA16 GLU 41 HA -0.34 0.10 0.35 -0.75 4.29 3.65 1zufA16 GLU 41 HB2 -0.15 0.03 -0.69 -0.04 2.09 1.23 1zufA16 GLU 41 HB3 -0.20 -0.09 -0.11 -0.04 1.99 1.56 1zufA16 GLU 41 HG2 -0.77 -0.07 -0.08 -0.04 2.34 1.38 1zufA16 GLU 41 HG3 -0.29 0.17 -0.04 -0.04 2.34 2.15 1zufA16 TYR 42 H -0.39 0.28 0.08 -0.55 8.29 7.71 1zufA16 TYR 42 HA 0.00 0.03 -0.22 -0.75 4.56 3.62 1zufA16 TYR 42 HB2 0.01 0.00 -0.02 -0.04 3.06 3.01 1zufA16 TYR 42 HB3 0.01 0.02 -0.21 -0.04 2.98 2.75 1zufA16 TYR 42 HD2 0.01 0.17 -0.09 -0.04 7.15 7.21 1zufA16 TYR 42 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85