============================================================================= 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 -9.800 17.865 -1.635 -99.200 -91.000 PHE 4 1.000 -3.125 11.825 -3.504 -99.200 -91.000 TRP 10 1.040 -10.766 3.153 7.709 -99.200 -91.000 TRP6 10 1.020 -9.707 1.068 8.024 -99.200 -91.000 HIS 12 0.900 -16.650 0.112 -1.457 -99.200 -91.000 TRP 29 1.040 -12.889 2.814 -4.654 -99.200 -91.000 TRP6 29 1.020 -12.396 4.758 -3.411 -99.200 -91.000 TYR 31 0.840 -5.717 4.169 1.478 -99.200 -91.000 TYR 42 0.840 -19.335 -7.168 -0.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zufA12 ILE 1 HA 0.19 -0.12 0.06 -0.75 4.18 3.56 1zufA12 ILE 1 HB 0.12 -0.08 -0.00 -0.04 1.89 1.89 1zufA12 ILE 1 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.47 1zufA12 ILE 1 HG13 0.12 0.03 -0.01 -0.04 1.21 1.31 1zufA12 ILE 1 HG23 0.07 -0.01 -0.00 -0.04 0.93 0.95 1zufA12 ILE 1 HD13 0.10 0.01 -0.20 -0.04 0.88 0.75 1zufA12 MET 2 H 0.17 0.00 -0.00 -0.55 8.47 8.10 1zufA12 MET 2 HA 0.16 -0.10 0.38 -0.75 4.52 4.21 1zufA12 MET 2 HB2 0.13 -0.07 -0.25 -0.04 2.15 1.92 1zufA12 MET 2 HB3 0.15 0.20 0.27 -0.04 2.03 2.60 1zufA12 MET 2 HG2 0.10 -0.00 0.00 -0.04 2.63 2.68 1zufA12 MET 2 HG3 0.17 0.01 -0.04 -0.04 2.56 2.65 1zufA12 MET 2 HE3 0.08 -0.00 -0.00 -0.04 2.10 2.14 1zufA12 PHE 3 H 0.13 0.00 0.04 -0.55 8.34 7.96 1zufA12 PHE 3 HA 0.04 -0.05 0.37 -0.75 4.62 4.22 1zufA12 PHE 3 HB2 -0.03 0.02 -0.41 -0.04 3.15 2.68 1zufA12 PHE 3 HB3 -0.12 0.04 0.17 -0.04 3.06 3.10 1zufA12 PHE 3 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.14 1zufA12 PHE 3 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1zufA12 PHE 3 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1zufA12 PHE 4 H 0.10 0.18 0.02 -0.55 8.34 8.10 1zufA12 PHE 4 HA 0.11 0.06 0.50 -0.75 4.62 4.55 1zufA12 PHE 4 HB2 0.11 -0.03 -0.52 -0.04 3.15 2.67 1zufA12 PHE 4 HB3 0.12 -0.16 -0.14 -0.04 3.06 2.84 1zufA12 PHE 4 HD2 0.08 -0.01 -0.12 -0.04 7.28 7.19 1zufA12 PHE 4 HE2 0.04 -0.01 0.03 -0.04 7.38 7.40 1zufA12 PHE 4 HZ 0.03 -0.06 0.02 -0.04 7.32 7.28 1zufA12 GLU 5 H 0.27 0.17 0.11 -0.55 8.60 8.61 1zufA12 GLU 5 HA 0.04 0.04 0.36 -0.75 4.29 3.98 1zufA12 GLU 5 HB2 0.07 0.01 0.14 -0.04 2.09 2.27 1zufA12 GLU 5 HB3 0.15 -0.03 0.06 -0.04 1.99 2.14 1zufA12 GLU 5 HG2 -0.06 -0.02 -0.10 -0.04 2.34 2.12 1zufA12 GLU 5 HG3 -0.18 0.02 0.10 -0.04 2.34 2.25 1zufA12 MET 6 H 0.33 -0.08 -0.59 -0.55 8.47 7.58 1zufA12 MET 6 HA 0.67 0.06 0.52 -0.75 4.52 5.01 1zufA12 MET 6 HB2 0.22 0.04 -0.07 -0.04 2.15 2.30 1zufA12 MET 6 HB3 0.50 -0.11 0.06 -0.04 2.03 2.44 1zufA12 MET 6 HG2 0.25 0.00 -0.03 -0.04 2.63 2.81 1zufA12 MET 6 HG3 0.20 -0.07 -0.06 -0.04 2.56 2.59 1zufA12 MET 6 HE3 0.01 0.01 -0.06 -0.04 2.10 2.01 1zufA12 GLN 7 H 0.14 0.10 0.18 -0.55 8.47 8.34 1zufA12 GLN 7 HA -0.07 -0.01 0.35 -0.75 4.36 3.88 1zufA12 GLN 7 HB2 0.27 0.12 -0.44 -0.04 2.15 2.05 1zufA12 GLN 7 HB3 -0.18 0.06 0.02 -0.04 2.02 1.88 1zufA12 GLN 7 HG2 0.02 -0.17 0.19 -0.04 2.40 2.40 1zufA12 GLN 7 HG3 0.13 0.30 0.28 -0.04 2.39 3.06 1zufA12 GLN 7 HE21 0.09 0.13 0.05 -0.04 6.97 7.19 1zufA12 GLN 7 HE22 0.04 -0.05 0.02 -0.04 7.69 7.66 1zufA12 ALA 8 H -0.50 0.10 0.18 -0.55 8.40 7.63 1zufA12 ALA 8 HA -1.29 0.34 0.54 -0.75 4.34 3.18 1zufA12 ALA 8 HB3 -1.27 0.01 0.20 -0.04 1.41 0.30 1zufA12 CYS 9 H -1.29 0.34 0.29 -0.55 8.50 7.29 1zufA12 CYS 9 HA -0.46 0.21 0.82 -0.75 4.58 4.40 1zufA12 CYS 9 HB2 -0.26 0.02 -0.05 -0.04 2.97 2.64 1zufA12 CYS 9 HB3 -0.47 0.14 -0.08 -0.04 2.97 2.52 1zufA12 TRP 10 H -0.87 0.11 -0.25 -0.55 7.97 6.41 1zufA12 TRP 10 HA -0.06 0.09 0.39 -0.75 4.62 4.29 1zufA12 TRP 10 HB2 -0.06 0.02 0.00 -0.04 3.23 3.15 1zufA12 TRP 10 HB3 -0.04 0.07 0.08 -0.04 3.23 3.29 1zufA12 TRP 10 HD1 -0.07 0.03 0.04 -0.04 7.22 7.18 1zufA12 TRP 10 HE1 -0.05 0.03 0.08 -0.04 10.20 10.22 1zufA12 TRP 10 HE3 -0.05 0.04 -0.03 -0.04 7.59 7.51 1zufA12 TRP 10 HZ2 -0.01 0.05 0.09 -0.04 7.44 7.52 1zufA12 TRP 10 HZ3 -0.03 -0.00 -0.02 -0.04 7.13 7.03 1zufA12 TRP 10 HH2 -0.02 -0.06 -0.05 -0.04 7.19 7.02 1zufA12 SER 11 H -0.00 0.04 -0.36 -0.55 8.46 7.59 1zufA12 SER 11 HA 0.07 0.19 0.67 -0.75 4.49 4.66 1zufA12 SER 11 HB2 0.04 -0.03 0.01 -0.04 3.95 3.93 1zufA12 SER 11 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 1zufA12 HIS 12 H -0.02 -0.06 -0.13 -0.55 8.41 7.66 1zufA12 HIS 12 HA -0.04 0.07 0.44 -0.75 4.63 4.35 1zufA12 HIS 12 HB2 -0.24 -0.06 0.10 -0.04 3.26 3.02 1zufA12 HIS 12 HB3 -0.18 0.04 -0.10 -0.04 3.20 2.92 1zufA12 HIS 12 HD2 0.01 0.03 0.11 -0.04 6.97 7.08 1zufA12 HIS 12 HE1 0.22 -0.02 0.01 -0.04 7.75 7.92 1zufA12 SER 13 H 0.03 0.34 -0.43 -0.55 8.46 7.85 1zufA12 SER 13 HA 0.05 -0.05 0.34 -0.75 4.49 4.07 1zufA12 SER 13 HB2 0.02 0.04 -0.20 -0.04 3.95 3.78 1zufA12 SER 13 HB3 -0.03 0.19 0.15 -0.04 3.93 4.20 1zufA12 GLY 14 H 0.03 0.11 0.08 -0.55 8.43 8.11 1zufA12 GLY 14 HA2 0.04 0.11 0.58 -0.51 4.01 4.23 1zufA12 GLY 14 HA3 -0.05 0.03 0.24 -0.51 4.01 3.73 1zufA12 VAL 15 H -0.03 0.48 0.07 -0.55 8.24 8.20 1zufA12 VAL 15 HA 0.02 0.19 0.90 -0.75 4.13 4.49 1zufA12 VAL 15 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 1zufA12 VAL 15 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1zufA12 VAL 15 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 1zufA12 CYS 16 H 0.04 0.21 -0.04 -0.55 8.50 8.16 1zufA12 CYS 16 HA -0.01 0.23 0.31 -0.75 4.58 4.35 1zufA12 CYS 16 HB2 0.03 -0.06 -0.04 -0.04 2.97 2.86 1zufA12 CYS 16 HB3 0.09 0.04 0.12 -0.04 2.97 3.17 1zufA12 ARG 17 H -0.01 0.53 0.35 -0.55 8.46 8.78 1zufA12 ARG 17 HA 0.01 0.20 0.85 -0.75 4.34 4.65 1zufA12 ARG 17 HB2 -0.01 0.13 0.01 -0.04 1.90 2.00 1zufA12 ARG 17 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 1zufA12 ARG 17 HG2 0.01 0.06 -0.10 -0.04 1.67 1.59 1zufA12 ARG 17 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.64 1zufA12 ARG 17 HD2 0.01 0.02 0.14 -0.04 3.22 3.34 1zufA12 ARG 17 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1zufA12 ASP 18 H 0.00 0.12 0.14 -0.55 8.40 8.12 1zufA12 ASP 18 HA 0.00 0.24 0.71 -0.75 4.63 4.83 1zufA12 ASP 18 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 1zufA12 ASP 18 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 1zufA12 LYS 19 H -0.00 0.51 0.29 -0.55 8.42 8.66 1zufA12 LYS 19 HA -0.01 0.05 0.32 -0.75 4.32 3.93 1zufA12 LYS 19 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 1zufA12 LYS 19 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1zufA12 LYS 19 HG2 -0.01 -0.10 -0.20 -0.04 1.46 1.11 1zufA12 LYS 19 HG3 -0.00 0.17 -0.18 -0.04 1.46 1.41 1zufA12 LYS 19 HD2 -0.01 0.36 0.01 -0.04 1.69 2.01 1zufA12 LYS 19 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1zufA12 LYS 19 HE2 -0.01 -0.05 -0.19 -0.04 2.99 2.70 1zufA12 LYS 19 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1zufA12 SER 20 H -0.00 -0.01 -0.57 -0.55 8.46 7.33 1zufA12 SER 20 HA -0.01 0.23 0.66 -0.75 4.49 4.62 1zufA12 SER 20 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 1zufA12 SER 20 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 1zufA12 GLU 21 H -0.01 0.47 -0.52 -0.55 8.60 7.99 1zufA12 GLU 21 HA -0.01 -0.08 0.42 -0.75 4.29 3.88 1zufA12 GLU 21 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 1zufA12 GLU 21 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1zufA12 GLU 21 HG2 -0.01 0.08 -0.12 -0.04 2.34 2.25 1zufA12 GLU 21 HG3 -0.02 -0.22 -0.42 -0.04 2.34 1.65 1zufA12 ARG 22 H -0.01 0.13 0.23 -0.55 8.46 8.26 1zufA12 ARG 22 HA -0.01 0.18 0.57 -0.75 4.34 4.32 1zufA12 ARG 22 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 1zufA12 ARG 22 HB3 -0.01 0.01 0.19 -0.04 1.80 1.95 1zufA12 ARG 22 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.67 1zufA12 ARG 22 HG3 -0.01 0.21 0.07 -0.04 1.67 1.91 1zufA12 ARG 22 HD2 -0.00 -0.09 0.15 -0.04 3.22 3.23 1zufA12 ARG 22 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1zufA12 ASN 23 H -0.01 -0.03 -0.62 -0.55 8.53 7.31 1zufA12 ASN 23 HA -0.02 0.22 0.63 -0.75 4.76 4.84 1zufA12 ASN 23 HB2 -0.01 -0.08 -0.21 -0.04 2.88 2.54 1zufA12 ASN 23 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 1zufA12 ASN 23 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1zufA12 ASN 23 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1zufA12 CYS 24 H -0.02 0.24 -0.13 -0.55 8.50 8.05 1zufA12 CYS 24 HA -0.03 0.11 0.70 -0.75 4.58 4.61 1zufA12 CYS 24 HB2 -0.02 0.07 0.08 -0.04 2.97 3.06 1zufA12 CYS 24 HB3 -0.03 0.06 -0.06 -0.04 2.97 2.90 1zufA12 LYS 25 H -0.06 0.07 0.20 -0.55 8.42 8.08 1zufA12 LYS 25 HA -0.06 0.26 0.86 -0.75 4.32 4.62 1zufA12 LYS 25 HB2 -0.13 0.04 0.12 -0.04 1.87 1.87 1zufA12 LYS 25 HB3 -0.15 0.03 0.01 -0.04 1.79 1.65 1zufA12 LYS 25 HG2 -0.10 0.00 -0.03 -0.04 1.46 1.30 1zufA12 LYS 25 HG3 -0.07 0.01 -0.25 -0.04 1.46 1.10 1zufA12 LYS 25 HD2 -0.14 0.29 0.00 -0.04 1.69 1.80 1zufA12 LYS 25 HD3 -0.18 -0.07 -0.08 -0.04 1.68 1.30 1zufA12 LYS 25 HE2 -0.06 -0.03 -0.06 -0.04 2.99 2.80 1zufA12 LYS 25 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 1zufA12 PRO 26 HA -0.03 0.07 0.46 -0.51 4.44 4.42 1zufA12 PRO 26 HB2 -0.02 0.07 0.16 -0.04 2.28 2.44 1zufA12 PRO 26 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1zufA12 PRO 26 HG2 -0.07 0.01 0.15 -0.04 2.03 2.08 1zufA12 PRO 26 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 1zufA12 PRO 26 HD2 -0.09 0.08 0.19 -0.04 3.68 3.81 1zufA12 PRO 26 HD3 -0.05 0.18 0.19 -0.04 3.65 3.93 1zufA12 MET 27 H -0.05 0.24 0.36 -0.55 8.47 8.48 1zufA12 MET 27 HA -0.09 0.01 0.38 -0.75 4.52 4.06 1zufA12 MET 27 HB2 -0.07 -0.04 0.25 -0.04 2.15 2.25 1zufA12 MET 27 HB3 -0.06 0.09 -0.08 -0.04 2.03 1.94 1zufA12 MET 27 HG2 -0.14 -0.07 -0.35 -0.04 2.63 2.04 1zufA12 MET 27 HG3 -0.11 -0.07 -0.71 -0.04 2.56 1.62 1zufA12 MET 27 HE3 -0.24 -0.02 -0.11 -0.04 2.10 1.69 1zufA12 ALA 28 H -0.07 0.17 0.04 -0.55 8.40 7.99 1zufA12 ALA 28 HA 0.16 0.12 0.94 -0.75 4.34 4.81 1zufA12 ALA 28 HB3 0.29 0.00 0.05 -0.04 1.41 1.71 1zufA12 TRP 29 H 0.24 0.11 0.04 -0.55 7.97 7.82 1zufA12 TRP 29 HA 0.02 0.02 0.29 -0.75 4.62 4.20 1zufA12 TRP 29 HB2 0.03 -0.09 0.16 -0.04 3.23 3.29 1zufA12 TRP 29 HB3 0.03 -0.02 -0.00 -0.04 3.23 3.20 1zufA12 TRP 29 HD1 0.09 -0.18 -0.53 -0.04 7.22 6.55 1zufA12 TRP 29 HE1 -0.08 -0.04 -0.07 -0.04 10.20 9.97 1zufA12 TRP 29 HE3 0.02 -0.19 0.11 -0.04 7.59 7.50 1zufA12 TRP 29 HZ2 -0.15 -0.05 -0.03 -0.04 7.44 7.17 1zufA12 TRP 29 HZ3 -0.01 0.04 -0.05 -0.04 7.13 7.07 1zufA12 TRP 29 HH2 -0.08 -0.02 -0.06 -0.04 7.19 6.99 1zufA12 THR 30 H 0.37 -0.02 0.15 -0.55 8.28 8.24 1zufA12 THR 30 HA -0.53 -0.05 0.49 -0.75 4.39 3.55 1zufA12 THR 30 HB -0.96 0.14 -0.03 -0.04 4.32 3.43 1zufA12 THR 30 HG23 -2.63 -0.01 -0.22 -0.04 1.22 -1.68 1zufA12 TYR 31 H -0.81 0.53 0.24 -0.55 8.29 7.69 1zufA12 TYR 31 HA -0.19 0.19 0.73 -0.75 4.56 4.54 1zufA12 TYR 31 HB2 -0.12 -0.10 0.01 -0.04 3.06 2.80 1zufA12 TYR 31 HB3 -0.11 0.10 -0.18 -0.04 2.98 2.75 1zufA12 TYR 31 HD2 -0.10 -0.04 -0.40 -0.04 7.15 6.56 1zufA12 TYR 31 HE2 -0.03 0.01 -0.17 -0.04 6.85 6.63 1zufA12 CYS 32 H 0.02 0.18 0.12 -0.55 8.50 8.27 1zufA12 CYS 32 HA -0.47 0.09 0.73 -0.75 4.58 4.18 1zufA12 CYS 32 HB2 -0.08 -0.06 -0.12 -0.04 2.97 2.68 1zufA12 CYS 32 HB3 0.01 0.18 0.13 -0.04 2.97 3.25 1zufA12 GLU 33 H 0.09 0.23 0.06 -0.55 8.60 8.44 1zufA12 GLU 33 HA 0.24 0.08 0.36 -0.75 4.29 4.22 1zufA12 GLU 33 HB2 0.35 0.00 -0.45 -0.04 2.09 1.95 1zufA12 GLU 33 HB3 0.19 -0.01 -0.04 -0.04 1.99 2.09 1zufA12 GLU 33 HG2 0.26 -0.02 0.12 -0.04 2.34 2.65 1zufA12 GLU 33 HG3 0.55 0.09 0.16 -0.04 2.34 3.09 1zufA12 ASN 34 H 0.09 0.11 0.15 -0.55 8.53 8.34 1zufA12 ASN 34 HA 0.04 0.20 0.78 -0.75 4.76 5.02 1zufA12 ASN 34 HB2 0.06 0.08 0.10 -0.04 2.88 3.07 1zufA12 ASN 34 HB3 0.04 -0.06 0.13 -0.04 2.79 2.86 1zufA12 ASN 34 HD21 0.03 0.04 0.02 -0.04 7.03 7.07 1zufA12 ASN 34 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1zufA12 ARG 35 H 0.00 0.21 0.20 -0.55 8.46 8.32 1zufA12 ARG 35 HA -0.02 0.14 0.40 -0.75 4.34 4.11 1zufA12 ARG 35 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1zufA12 ARG 35 HB3 -0.02 0.04 0.11 -0.04 1.80 1.89 1zufA12 ARG 35 HG2 -0.04 0.00 0.04 -0.04 1.67 1.64 1zufA12 ARG 35 HG3 -0.03 0.03 0.05 -0.04 1.67 1.67 1zufA12 ARG 35 HD2 -0.06 0.02 0.01 -0.04 3.22 3.15 1zufA12 ARG 35 HD3 -0.04 0.01 0.05 -0.04 3.22 3.19 1zufA12 ASN 36 H 0.01 -0.08 -0.54 -0.55 8.53 7.38 1zufA12 ASN 36 HA 0.00 0.17 0.67 -0.75 4.76 4.85 1zufA12 ASN 36 HB2 0.01 -0.01 0.03 -0.04 2.88 2.86 1zufA12 ASN 36 HB3 0.01 -0.00 -0.03 -0.04 2.79 2.73 1zufA12 ASN 36 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1zufA12 ASN 36 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1zufA12 GLN 37 H 0.02 0.21 -0.15 -0.55 8.47 8.00 1zufA12 GLN 37 HA 0.01 0.13 1.05 -0.75 4.36 4.79 1zufA12 GLN 37 HB2 0.03 -0.17 -0.01 -0.04 2.15 1.97 1zufA12 GLN 37 HB3 0.02 0.08 -0.18 -0.04 2.02 1.90 1zufA12 GLN 37 HG2 0.02 0.04 -0.26 -0.04 2.40 2.17 1zufA12 GLN 37 HG3 0.01 0.02 -0.36 -0.04 2.39 2.03 1zufA12 GLN 37 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.87 1zufA12 GLN 37 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 1zufA12 LYS 38 H -0.00 0.51 0.14 -0.55 8.42 8.52 1zufA12 LYS 38 HA -0.01 0.03 0.94 -0.75 4.32 4.52 1zufA12 LYS 38 HB2 -0.02 0.08 -0.00 -0.04 1.87 1.88 1zufA12 LYS 38 HB3 -0.01 0.03 -0.14 -0.04 1.79 1.63 1zufA12 LYS 38 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.36 1zufA12 LYS 38 HG3 -0.02 -0.05 -0.11 -0.04 1.46 1.24 1zufA12 LYS 38 HD2 -0.03 -0.03 -0.20 -0.04 1.69 1.39 1zufA12 LYS 38 HD3 -0.04 0.12 -0.60 -0.04 1.68 1.12 1zufA12 LYS 38 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1zufA12 LYS 38 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 1zufA12 CYS 39 H -0.08 0.06 0.05 -0.55 8.50 7.99 1zufA12 CYS 39 HA -0.07 0.01 0.27 -0.75 4.58 4.05 1zufA12 CYS 39 HB2 -0.23 -0.10 -0.24 -0.04 2.97 2.36 1zufA12 CYS 39 HB3 -0.21 0.15 -0.17 -0.04 2.97 2.70 1zufA12 CYS 40 H -0.06 0.18 0.02 -0.55 8.50 8.09 1zufA12 CYS 40 HA -0.07 0.23 0.90 -0.75 4.58 4.88 1zufA12 CYS 40 HB2 -0.04 0.18 0.18 -0.04 2.97 3.25 1zufA12 CYS 40 HB3 -0.06 0.03 0.12 -0.04 2.97 3.02 1zufA12 GLU 41 H -0.11 0.26 -0.03 -0.55 8.60 8.17 1zufA12 GLU 41 HA -0.17 0.07 0.35 -0.75 4.29 3.79 1zufA12 GLU 41 HB2 -0.17 -0.02 -0.57 -0.04 2.09 1.28 1zufA12 GLU 41 HB3 -0.31 -0.03 -0.11 -0.04 1.99 1.50 1zufA12 GLU 41 HG2 -0.75 -0.03 -0.06 -0.04 2.34 1.47 1zufA12 GLU 41 HG3 -0.21 -0.00 -0.03 -0.04 2.34 2.06 1zufA12 TYR 42 H 0.04 0.27 0.16 -0.55 8.29 8.21 1zufA12 TYR 42 HA -0.04 -0.00 0.03 -0.75 4.56 3.79 1zufA12 TYR 42 HB2 -0.03 -0.03 0.02 -0.04 3.06 2.98 1zufA12 TYR 42 HB3 -0.06 0.26 0.04 -0.04 2.98 3.18 1zufA12 TYR 42 HD2 -0.08 0.07 0.07 -0.04 7.15 7.16 1zufA12 TYR 42 HE2 -0.06 -0.01 0.01 -0.04 6.85 6.75