============================================================================= 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 7.706 10.736 -0.599 -99.200 -91.000 PHE 4 1.000 7.108 3.922 -3.868 -99.200 -91.000 TRP 10 1.040 -6.472 1.692 5.600 -99.200 -91.000 TRP6 10 1.020 -6.081 3.978 5.190 -99.200 -91.000 HIS 12 0.900 -8.507 0.128 -3.710 -99.200 -91.000 TRP 29 1.040 -3.648 -1.137 -9.115 -99.200 -91.000 TRP6 29 1.020 -1.566 -0.173 -9.655 -99.200 -91.000 TYR 31 0.840 -0.996 2.494 2.417 -99.200 -91.000 TYR 42 0.840 -13.513 -12.075 4.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA13 ILE 1 HA 0.06 -0.13 0.19 -0.75 4.18 3.55 1d6bA13 ILE 1 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1d6bA13 ILE 1 HG12 0.05 -0.04 0.02 -0.04 1.49 1.48 1d6bA13 ILE 1 HG13 0.04 0.00 0.04 -0.04 1.21 1.25 1d6bA13 ILE 1 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 1d6bA13 ILE 1 HD13 0.04 0.01 0.02 -0.04 0.88 0.91 1d6bA13 MET 2 H 0.10 0.10 -0.00 -0.55 8.47 8.12 1d6bA13 MET 2 HA 0.06 0.24 0.85 -0.75 4.52 4.92 1d6bA13 MET 2 HB2 0.08 -0.02 0.24 -0.04 2.15 2.41 1d6bA13 MET 2 HB3 0.05 0.05 0.06 -0.04 2.03 2.15 1d6bA13 MET 2 HG2 0.05 0.08 -0.18 -0.04 2.63 2.54 1d6bA13 MET 2 HG3 0.08 -0.04 0.01 -0.04 2.56 2.58 1d6bA13 MET 2 HE3 0.04 -0.00 0.04 -0.04 2.10 2.14 1d6bA13 PHE 3 H 0.18 0.10 -0.25 -0.55 8.34 7.82 1d6bA13 PHE 3 HA 0.07 0.26 0.88 -0.75 4.62 5.07 1d6bA13 PHE 3 HB2 0.04 -0.01 -0.08 -0.04 3.15 3.06 1d6bA13 PHE 3 HB3 0.06 -0.10 0.12 -0.04 3.06 3.09 1d6bA13 PHE 3 HD2 0.06 -0.00 0.05 -0.04 7.28 7.36 1d6bA13 PHE 3 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 1d6bA13 PHE 3 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28 1d6bA13 PHE 4 H 0.70 0.17 0.02 -0.55 8.34 8.68 1d6bA13 PHE 4 HA -0.01 0.20 0.84 -0.75 4.62 4.90 1d6bA13 PHE 4 HB2 -0.26 0.00 -0.09 -0.04 3.15 2.76 1d6bA13 PHE 4 HB3 0.05 -0.01 0.18 -0.04 3.06 3.23 1d6bA13 PHE 4 HD2 -0.06 0.05 -0.03 -0.04 7.28 7.20 1d6bA13 PHE 4 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1d6bA13 PHE 4 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 1d6bA13 GLU 5 H -0.13 0.28 -0.12 -0.55 8.60 8.08 1d6bA13 GLU 5 HA -0.24 0.02 0.52 -0.75 4.29 3.84 1d6bA13 GLU 5 HB2 0.01 -0.10 -0.28 -0.04 2.09 1.69 1d6bA13 GLU 5 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.93 1d6bA13 GLU 5 HG2 -0.59 -0.07 -0.01 -0.04 2.34 1.63 1d6bA13 GLU 5 HG3 -0.14 0.20 0.11 -0.04 2.34 2.47 1d6bA13 MET 6 H -0.15 0.10 -0.04 -0.55 8.47 7.84 1d6bA13 MET 6 HA 0.04 0.12 0.30 -0.75 4.52 4.23 1d6bA13 MET 6 HB2 0.12 0.02 -0.02 -0.04 2.15 2.23 1d6bA13 MET 6 HB3 0.10 -0.17 0.08 -0.04 2.03 2.01 1d6bA13 MET 6 HG2 0.03 0.07 0.01 -0.04 2.63 2.70 1d6bA13 MET 6 HG3 -0.06 0.06 -0.02 -0.04 2.56 2.49 1d6bA13 MET 6 HE3 -0.27 0.03 0.03 -0.04 2.10 1.85 1d6bA13 GLN 7 H 0.13 -0.03 -0.06 -0.55 8.47 7.96 1d6bA13 GLN 7 HA 0.02 0.17 0.66 -0.75 4.36 4.46 1d6bA13 GLN 7 HB2 -0.10 0.17 -0.49 -0.04 2.15 1.68 1d6bA13 GLN 7 HB3 0.09 0.06 -0.12 -0.04 2.02 2.01 1d6bA13 GLN 7 HG2 0.09 -0.01 -0.55 -0.04 2.40 1.88 1d6bA13 GLN 7 HG3 0.25 0.05 -0.15 -0.04 2.39 2.49 1d6bA13 GLN 7 HE21 0.02 0.06 0.03 -0.04 6.97 7.04 1d6bA13 GLN 7 HE22 0.02 -0.06 0.04 -0.04 7.69 7.65 1d6bA13 ALA 8 H -0.39 0.22 0.01 -0.55 8.40 7.69 1d6bA13 ALA 8 HA -2.22 0.08 0.37 -0.75 4.34 1.82 1d6bA13 ALA 8 HB3 -3.13 -0.01 0.13 -0.04 1.41 -1.65 1d6bA13 CYS 9 H -0.91 0.76 0.35 -0.55 8.50 8.16 1d6bA13 CYS 9 HA -0.26 0.18 0.31 -0.75 4.58 4.06 1d6bA13 CYS 9 HB2 -0.19 0.17 0.01 -0.04 2.97 2.92 1d6bA13 CYS 9 HB3 -0.03 -0.12 -0.06 -0.04 2.97 2.71 1d6bA13 TRP 10 H -1.25 -0.10 -0.89 -0.55 7.97 5.18 1d6bA13 TRP 10 HA -0.00 0.09 0.58 -0.75 4.62 4.54 1d6bA13 TRP 10 HB2 -0.01 0.07 -0.06 -0.04 3.23 3.19 1d6bA13 TRP 10 HB3 -0.01 0.04 0.04 -0.04 3.23 3.26 1d6bA13 TRP 10 HD1 -0.07 0.02 -0.07 -0.04 7.22 7.06 1d6bA13 TRP 10 HE1 -0.10 0.00 -0.06 -0.04 10.20 10.00 1d6bA13 TRP 10 HE3 -0.00 0.08 -0.01 -0.04 7.59 7.62 1d6bA13 TRP 10 HZ2 0.08 0.03 -0.02 -0.04 7.44 7.49 1d6bA13 TRP 10 HZ3 0.04 0.05 0.02 -0.04 7.13 7.19 1d6bA13 TRP 10 HH2 0.11 0.04 0.00 -0.04 7.19 7.30 1d6bA13 SER 11 H -0.34 0.06 0.04 -0.55 8.46 7.68 1d6bA13 SER 11 HA 0.12 -0.01 0.31 -0.75 4.49 4.16 1d6bA13 SER 11 HB2 -0.30 -0.05 0.08 -0.04 3.95 3.64 1d6bA13 SER 11 HB3 0.02 0.07 -0.13 -0.04 3.93 3.85 1d6bA13 HIS 12 H 0.09 0.09 -1.06 -0.55 8.41 6.99 1d6bA13 HIS 12 HA -0.00 0.12 0.82 -0.75 4.63 4.81 1d6bA13 HIS 12 HB2 -0.05 0.05 -0.10 -0.04 3.26 3.12 1d6bA13 HIS 12 HB3 0.00 -0.01 -0.04 -0.04 3.20 3.11 1d6bA13 HIS 12 HD2 -0.11 -0.15 -0.33 -0.04 6.97 6.34 1d6bA13 HIS 12 HE1 0.04 -0.10 -0.03 -0.04 7.75 7.63 1d6bA13 SER 13 H 0.12 0.17 0.05 -0.55 8.46 8.25 1d6bA13 SER 13 HA 0.12 -0.10 0.48 -0.75 4.49 4.24 1d6bA13 SER 13 HB2 0.06 0.28 -0.20 -0.04 3.95 4.06 1d6bA13 SER 13 HB3 0.07 -0.08 0.37 -0.04 3.93 4.25 1d6bA13 GLY 14 H 0.09 0.20 0.19 -0.55 8.43 8.37 1d6bA13 GLY 14 HA2 0.09 0.45 1.04 -0.51 4.01 5.08 1d6bA13 GLY 14 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 1d6bA13 VAL 15 H 0.02 0.67 0.18 -0.55 8.24 8.56 1d6bA13 VAL 15 HA 0.03 0.15 0.88 -0.75 4.13 4.44 1d6bA13 VAL 15 HB -0.06 0.10 -0.10 -0.04 2.12 2.02 1d6bA13 VAL 15 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.78 1d6bA13 VAL 15 HG23 -0.05 -0.03 -0.20 -0.04 0.95 0.63 1d6bA13 CYS 16 H 0.00 0.19 0.11 -0.55 8.50 8.26 1d6bA13 CYS 16 HA -0.00 0.68 1.12 -0.75 4.58 5.62 1d6bA13 CYS 16 HB2 0.04 -0.03 0.11 -0.04 2.97 3.05 1d6bA13 CYS 16 HB3 0.03 -0.08 -0.03 -0.04 2.97 2.85 1d6bA13 ARG 17 H -0.01 0.44 0.19 -0.55 8.46 8.53 1d6bA13 ARG 17 HA -0.01 0.20 0.94 -0.75 4.34 4.72 1d6bA13 ARG 17 HB2 -0.02 0.03 -0.09 -0.04 1.90 1.77 1d6bA13 ARG 17 HB3 -0.03 0.04 0.03 -0.04 1.80 1.80 1d6bA13 ARG 17 HG2 -0.03 -0.06 -0.06 -0.04 1.67 1.47 1d6bA13 ARG 17 HG3 -0.03 0.00 -0.18 -0.04 1.67 1.42 1d6bA13 ARG 17 HD2 -0.07 0.04 -0.06 -0.04 3.22 3.09 1d6bA13 ARG 17 HD3 -0.06 0.15 -0.01 -0.04 3.22 3.26 1d6bA13 ASP 18 H -0.01 0.16 0.11 -0.55 8.40 8.11 1d6bA13 ASP 18 HA 0.00 0.04 0.43 -0.75 4.63 4.35 1d6bA13 ASP 18 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.61 1d6bA13 ASP 18 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 1d6bA13 LYS 19 H 0.00 0.39 0.44 -0.55 8.42 8.70 1d6bA13 LYS 19 HA -0.00 -0.00 0.38 -0.75 4.32 3.94 1d6bA13 LYS 19 HB2 0.01 0.24 0.32 -0.04 1.87 2.40 1d6bA13 LYS 19 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.69 1d6bA13 LYS 19 HG2 0.00 -0.12 -0.13 -0.04 1.46 1.17 1d6bA13 LYS 19 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 1d6bA13 LYS 19 HD2 0.00 0.00 -0.06 -0.04 1.69 1.60 1d6bA13 LYS 19 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1d6bA13 LYS 19 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1d6bA13 LYS 19 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1d6bA13 SER 20 H -0.00 -0.06 -0.69 -0.55 8.46 7.16 1d6bA13 SER 20 HA -0.01 0.13 0.47 -0.75 4.49 4.33 1d6bA13 SER 20 HB2 -0.00 -0.08 0.04 -0.04 3.95 3.87 1d6bA13 SER 20 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 1d6bA13 GLU 21 H -0.01 0.35 -0.80 -0.55 8.60 7.60 1d6bA13 GLU 21 HA -0.01 0.03 0.64 -0.75 4.29 4.20 1d6bA13 GLU 21 HB2 -0.01 0.29 -0.11 -0.04 2.09 2.21 1d6bA13 GLU 21 HB3 -0.02 -0.06 -0.29 -0.04 1.99 1.58 1d6bA13 GLU 21 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.36 1d6bA13 GLU 21 HG3 -0.02 -0.10 -0.00 -0.04 2.34 2.18 1d6bA13 ARG 22 H -0.01 0.08 0.14 -0.55 8.46 8.12 1d6bA13 ARG 22 HA -0.01 0.26 0.78 -0.75 4.34 4.62 1d6bA13 ARG 22 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 1d6bA13 ARG 22 HB3 -0.01 0.00 0.03 -0.04 1.80 1.78 1d6bA13 ARG 22 HG2 -0.01 0.10 -0.09 -0.04 1.67 1.63 1d6bA13 ARG 22 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 1d6bA13 ARG 22 HD2 -0.01 0.00 0.04 -0.04 3.22 3.22 1d6bA13 ARG 22 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1d6bA13 ASN 23 H -0.02 -0.01 -0.09 -0.55 8.53 7.87 1d6bA13 ASN 23 HA -0.02 0.24 0.86 -0.75 4.76 5.09 1d6bA13 ASN 23 HB2 -0.02 0.00 -0.02 -0.04 2.88 2.81 1d6bA13 ASN 23 HB3 -0.03 -0.01 0.19 -0.04 2.79 2.89 1d6bA13 ASN 23 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 1d6bA13 ASN 23 HD22 -0.05 -0.02 0.04 -0.04 7.74 7.67 1d6bA13 CYS 24 H -0.02 0.31 -0.42 -0.55 8.50 7.82 1d6bA13 CYS 24 HA -0.04 0.18 0.67 -0.75 4.58 4.65 1d6bA13 CYS 24 HB2 -0.03 -0.06 -0.40 -0.04 2.97 2.44 1d6bA13 CYS 24 HB3 -0.02 0.07 -0.05 -0.04 2.97 2.93 1d6bA13 LYS 25 H -0.02 0.16 -0.11 -0.55 8.42 7.90 1d6bA13 LYS 25 HA -0.01 0.12 0.33 -0.75 4.32 4.01 1d6bA13 LYS 25 HB2 0.01 -0.29 0.21 -0.04 1.87 1.76 1d6bA13 LYS 25 HB3 0.01 0.14 0.02 -0.04 1.79 1.91 1d6bA13 LYS 25 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 1d6bA13 LYS 25 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1d6bA13 LYS 25 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 1d6bA13 LYS 25 HD3 0.05 -0.07 0.06 -0.04 1.68 1.68 1d6bA13 LYS 25 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1d6bA13 LYS 25 HE3 0.06 0.02 0.00 -0.04 2.99 3.02 1d6bA13 PRO 26 HA -0.05 0.05 0.33 -0.51 4.44 4.26 1d6bA13 PRO 26 HB2 -0.05 -0.03 0.21 -0.04 2.28 2.37 1d6bA13 PRO 26 HB3 -0.06 0.01 0.09 -0.04 2.02 2.01 1d6bA13 PRO 26 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1d6bA13 PRO 26 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 1d6bA13 PRO 26 HD2 -0.02 0.02 0.18 -0.04 3.68 3.81 1d6bA13 PRO 26 HD3 -0.02 0.20 0.11 -0.04 3.65 3.90 1d6bA13 MET 27 H -0.06 0.41 0.34 -0.55 8.47 8.62 1d6bA13 MET 27 HA -0.06 0.03 0.84 -0.75 4.52 4.58 1d6bA13 MET 27 HB2 -0.03 -0.10 -0.02 -0.04 2.15 1.95 1d6bA13 MET 27 HB3 -0.07 0.04 0.06 -0.04 2.03 2.01 1d6bA13 MET 27 HG2 0.01 0.00 -0.21 -0.04 2.63 2.38 1d6bA13 MET 27 HG3 -0.02 0.09 -0.11 -0.04 2.56 2.48 1d6bA13 MET 27 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.08 1d6bA13 ALA 28 H -0.15 0.15 0.03 -0.55 8.40 7.89 1d6bA13 ALA 28 HA -0.30 0.02 0.29 -0.75 4.34 3.59 1d6bA13 ALA 28 HB3 -0.66 -0.03 0.10 -0.04 1.41 0.78 1d6bA13 TRP 29 H -0.78 0.04 0.11 -0.55 7.97 6.79 1d6bA13 TRP 29 HA -0.11 -0.09 0.34 -0.75 4.62 4.00 1d6bA13 TRP 29 HB2 -0.16 0.15 -0.06 -0.04 3.23 3.12 1d6bA13 TRP 29 HB3 -0.08 0.01 0.05 -0.04 3.23 3.16 1d6bA13 TRP 29 HD1 -0.02 0.05 -0.12 -0.04 7.22 7.10 1d6bA13 TRP 29 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 1d6bA13 TRP 29 HE3 -0.07 -0.03 0.04 -0.04 7.59 7.49 1d6bA13 TRP 29 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.39 1d6bA13 TRP 29 HZ3 -0.06 -0.00 0.00 -0.04 7.13 7.03 1d6bA13 TRP 29 HH2 -0.03 0.01 0.00 -0.04 7.19 7.13 1d6bA13 THR 30 H -0.01 -0.01 -0.06 -0.55 8.28 7.65 1d6bA13 THR 30 HA -0.14 -0.19 0.53 -0.75 4.39 3.84 1d6bA13 THR 30 HB -0.47 0.09 0.36 -0.04 4.32 4.27 1d6bA13 THR 30 HG23 -0.21 0.09 -0.35 -0.04 1.22 0.72 1d6bA13 TYR 31 H -0.33 0.13 -0.24 -0.55 8.29 7.30 1d6bA13 TYR 31 HA -0.07 0.27 0.93 -0.75 4.56 4.93 1d6bA13 TYR 31 HB2 -0.02 0.11 0.08 -0.04 3.06 3.18 1d6bA13 TYR 31 HB3 -0.07 -0.10 -0.05 -0.04 2.98 2.72 1d6bA13 TYR 31 HD2 -0.05 0.11 -0.24 -0.04 7.15 6.92 1d6bA13 TYR 31 HE2 -0.01 0.03 -0.17 -0.04 6.85 6.66 1d6bA13 CYS 32 H 0.13 0.20 0.11 -0.55 8.50 8.39 1d6bA13 CYS 32 HA -0.02 0.14 0.74 -0.75 4.58 4.68 1d6bA13 CYS 32 HB2 0.06 0.32 0.05 -0.04 2.97 3.36 1d6bA13 CYS 32 HB3 0.07 -0.27 0.03 -0.04 2.97 2.75 1d6bA13 GLU 33 H 0.13 0.15 0.11 -0.55 8.60 8.44 1d6bA13 GLU 33 HA 0.27 0.15 0.51 -0.75 4.29 4.46 1d6bA13 GLU 33 HB2 0.11 -0.02 0.10 -0.04 2.09 2.24 1d6bA13 GLU 33 HB3 0.12 0.04 0.03 -0.04 1.99 2.14 1d6bA13 GLU 33 HG2 0.15 0.04 0.02 -0.04 2.34 2.51 1d6bA13 GLU 33 HG3 0.40 -0.05 -0.04 -0.04 2.34 2.61 1d6bA13 ASN 34 H 0.09 0.03 -0.06 -0.55 8.53 8.05 1d6bA13 ASN 34 HA 0.07 0.24 0.88 -0.75 4.76 5.20 1d6bA13 ASN 34 HB2 0.05 0.05 0.05 -0.04 2.88 2.98 1d6bA13 ASN 34 HB3 0.04 -0.18 0.07 -0.04 2.79 2.68 1d6bA13 ASN 34 HD21 0.02 0.07 -0.04 -0.04 7.03 7.04 1d6bA13 ASN 34 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.66 1d6bA13 ARG 35 H 0.06 0.25 0.12 -0.55 8.46 8.34 1d6bA13 ARG 35 HA 0.07 0.13 0.34 -0.75 4.34 4.12 1d6bA13 ARG 35 HB2 0.05 -0.00 0.15 -0.04 1.90 2.06 1d6bA13 ARG 35 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 1d6bA13 ARG 35 HG2 0.05 0.02 0.10 -0.04 1.67 1.81 1d6bA13 ARG 35 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 1d6bA13 ARG 35 HD2 0.03 -0.01 0.04 -0.04 3.22 3.25 1d6bA13 ARG 35 HD3 0.04 0.01 0.06 -0.04 3.22 3.29 1d6bA13 ASN 36 H 0.04 -0.19 -1.40 -0.55 8.53 6.43 1d6bA13 ASN 36 HA 0.02 0.25 0.78 -0.75 4.76 5.06 1d6bA13 ASN 36 HB2 0.02 0.02 -0.21 -0.04 2.88 2.67 1d6bA13 ASN 36 HB3 0.02 -0.05 -0.08 -0.04 2.79 2.64 1d6bA13 ASN 36 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1d6bA13 ASN 36 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1d6bA13 GLN 37 H 0.04 0.38 0.07 -0.55 8.47 8.41 1d6bA13 GLN 37 HA 0.01 0.06 0.96 -0.75 4.36 4.64 1d6bA13 GLN 37 HB2 0.03 -0.15 0.06 -0.04 2.15 2.06 1d6bA13 GLN 37 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 1d6bA13 GLN 37 HG2 0.01 0.16 -0.38 -0.04 2.40 2.15 1d6bA13 GLN 37 HG3 0.01 -0.11 -0.46 -0.04 2.39 1.79 1d6bA13 GLN 37 HE21 0.01 -0.06 -0.14 -0.04 6.97 6.74 1d6bA13 GLN 37 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 1d6bA13 LYS 38 H 0.00 0.56 0.27 -0.55 8.42 8.70 1d6bA13 LYS 38 HA -0.00 0.17 0.80 -0.75 4.32 4.53 1d6bA13 LYS 38 HB2 -0.02 -0.03 -0.14 -0.04 1.87 1.65 1d6bA13 LYS 38 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 1d6bA13 LYS 38 HG2 -0.01 0.08 0.01 -0.04 1.46 1.50 1d6bA13 LYS 38 HG3 -0.00 -0.14 0.04 -0.04 1.46 1.31 1d6bA13 LYS 38 HD2 -0.01 -0.06 -0.66 -0.04 1.69 0.92 1d6bA13 LYS 38 HD3 -0.02 -0.10 -0.20 -0.04 1.68 1.32 1d6bA13 LYS 38 HE2 -0.01 -0.05 0.08 -0.04 2.99 2.96 1d6bA13 LYS 38 HE3 -0.01 0.39 0.11 -0.04 2.99 3.44 1d6bA13 CYS 39 H -0.03 0.20 0.09 -0.55 8.50 8.20 1d6bA13 CYS 39 HA -0.02 0.50 1.15 -0.75 4.58 5.46 1d6bA13 CYS 39 HB2 -0.06 -0.18 -0.22 -0.04 2.97 2.47 1d6bA13 CYS 39 HB3 -0.07 0.12 0.08 -0.04 2.97 3.05 1d6bA13 CYS 40 H -0.02 0.29 0.07 -0.55 8.50 8.29 1d6bA13 CYS 40 HA -0.03 0.53 0.70 -0.75 4.58 5.03 1d6bA13 CYS 40 HB2 -0.02 0.02 -0.13 -0.04 2.97 2.80 1d6bA13 CYS 40 HB3 -0.02 -0.27 -0.89 -0.04 2.97 1.75 1d6bA13 GLU 41 H 0.01 0.26 0.13 -0.55 8.60 8.46 1d6bA13 GLU 41 HA 0.04 0.11 0.33 -0.75 4.29 4.02 1d6bA13 GLU 41 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 1d6bA13 GLU 41 HB3 0.09 -0.06 0.08 -0.04 1.99 2.06 1d6bA13 GLU 41 HG2 0.03 0.03 0.01 -0.04 2.34 2.38 1d6bA13 GLU 41 HG3 0.04 -0.04 0.00 -0.04 2.34 2.31 1d6bA13 TYR 42 H 0.11 0.02 -0.13 -0.55 8.29 7.75 1d6bA13 TYR 42 HA 0.02 0.34 0.65 -0.75 4.56 4.81 1d6bA13 TYR 42 HB2 0.01 0.14 -0.07 -0.04 3.06 3.10 1d6bA13 TYR 42 HB3 0.01 -0.06 -0.01 -0.04 2.98 2.88 1d6bA13 TYR 42 HD2 0.01 0.03 -0.01 -0.04 7.15 7.15 1d6bA13 TYR 42 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81