============================================================================= 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 4.503 3.543 -14.804 -99.200 -91.000 PHE 4 1.000 6.488 5.263 -10.503 -99.200 -91.000 TRP 10 1.040 -6.581 1.676 5.530 -99.200 -91.000 TRP6 10 1.020 -6.136 3.933 5.033 -99.200 -91.000 HIS 12 0.900 -8.254 -0.712 -3.891 -99.200 -91.000 TRP 29 1.040 -2.634 -1.387 -8.840 -99.200 -91.000 TRP6 29 1.020 -0.548 -0.361 -9.240 -99.200 -91.000 TYR 31 0.840 -0.515 2.872 2.860 -99.200 -91.000 TYR 42 0.840 -12.925 -13.584 3.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA11 ILE 1 HA -0.71 -0.01 0.15 -0.75 4.18 2.85 1d6bA11 ILE 1 HB -0.28 0.02 -0.01 -0.04 1.89 1.58 1d6bA11 ILE 1 HG12 -0.06 0.01 0.02 -0.04 1.49 1.42 1d6bA11 ILE 1 HG13 -0.19 -0.04 0.01 -0.04 1.21 0.96 1d6bA11 ILE 1 HG23 0.10 0.01 0.04 -0.04 0.93 1.03 1d6bA11 ILE 1 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.74 1d6bA11 MET 2 H -0.84 0.33 0.05 -0.55 8.47 7.46 1d6bA11 MET 2 HA -0.58 0.18 0.67 -0.75 4.52 4.04 1d6bA11 MET 2 HB2 -0.26 0.00 0.09 -0.04 2.15 1.94 1d6bA11 MET 2 HB3 -0.37 0.04 0.16 -0.04 2.03 1.82 1d6bA11 MET 2 HG2 -0.29 0.02 0.04 -0.04 2.63 2.36 1d6bA11 MET 2 HG3 -0.17 0.00 0.03 -0.04 2.56 2.38 1d6bA11 MET 2 HE3 -0.18 0.00 0.01 -0.04 2.10 1.89 1d6bA11 PHE 3 H -1.79 0.17 -0.64 -0.55 8.34 5.53 1d6bA11 PHE 3 HA 0.35 0.18 0.70 -0.75 4.62 5.09 1d6bA11 PHE 3 HB2 0.47 0.02 0.09 -0.04 3.15 3.69 1d6bA11 PHE 3 HB3 0.24 0.01 0.09 -0.04 3.06 3.36 1d6bA11 PHE 3 HD2 0.30 0.01 -0.15 -0.04 7.28 7.40 1d6bA11 PHE 3 HE2 0.10 -0.01 -0.00 -0.04 7.38 7.43 1d6bA11 PHE 3 HZ 0.06 0.01 0.02 -0.04 7.32 7.36 1d6bA11 PHE 4 H -0.45 0.16 -0.68 -0.55 8.34 6.81 1d6bA11 PHE 4 HA 0.17 0.06 0.43 -0.75 4.62 4.53 1d6bA11 PHE 4 HB2 0.05 -0.01 0.19 -0.04 3.15 3.34 1d6bA11 PHE 4 HB3 0.09 0.06 0.08 -0.04 3.06 3.25 1d6bA11 PHE 4 HD2 0.09 0.18 -0.39 -0.04 7.28 7.12 1d6bA11 PHE 4 HE2 0.08 0.00 -0.04 -0.04 7.38 7.38 1d6bA11 PHE 4 HZ -0.26 0.00 -0.00 -0.04 7.32 7.02 1d6bA11 GLU 5 H 0.34 0.17 -0.16 -0.55 8.60 8.40 1d6bA11 GLU 5 HA 0.14 0.04 0.49 -0.75 4.29 4.20 1d6bA11 GLU 5 HB2 -0.11 -0.08 -0.26 -0.04 2.09 1.59 1d6bA11 GLU 5 HB3 -0.03 0.06 0.15 -0.04 1.99 2.13 1d6bA11 GLU 5 HG2 0.05 0.18 0.17 -0.04 2.34 2.70 1d6bA11 GLU 5 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1d6bA11 MET 6 H 0.20 0.10 -0.00 -0.55 8.47 8.22 1d6bA11 MET 6 HA 0.42 0.09 0.44 -0.75 4.52 4.71 1d6bA11 MET 6 HB2 0.20 0.14 -0.02 -0.04 2.15 2.42 1d6bA11 MET 6 HB3 0.11 -0.40 0.08 -0.04 2.03 1.77 1d6bA11 MET 6 HG2 0.13 0.02 -0.02 -0.04 2.63 2.72 1d6bA11 MET 6 HG3 0.05 0.16 -0.05 -0.04 2.56 2.69 1d6bA11 MET 6 HE3 -0.34 0.06 0.02 -0.04 2.10 1.80 1d6bA11 GLN 7 H 0.00 -0.12 -0.06 -0.55 8.47 7.74 1d6bA11 GLN 7 HA -0.17 0.26 0.68 -0.75 4.36 4.37 1d6bA11 GLN 7 HB2 0.07 0.26 -0.18 -0.04 2.15 2.26 1d6bA11 GLN 7 HB3 -0.19 -0.35 0.20 -0.04 2.02 1.65 1d6bA11 GLN 7 HG2 -0.11 -0.03 0.02 -0.04 2.40 2.24 1d6bA11 GLN 7 HG3 -0.00 0.18 -0.28 -0.04 2.39 2.24 1d6bA11 GLN 7 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1d6bA11 GLN 7 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 1d6bA11 ALA 8 H -0.44 0.33 0.13 -0.55 8.40 7.87 1d6bA11 ALA 8 HA -1.23 0.55 0.99 -0.75 4.34 3.89 1d6bA11 ALA 8 HB3 -2.63 -0.03 0.06 -0.04 1.41 -1.23 1d6bA11 CYS 9 H -0.44 0.79 0.07 -0.55 8.50 8.37 1d6bA11 CYS 9 HA -0.10 0.15 0.18 -0.75 4.58 4.05 1d6bA11 CYS 9 HB2 -0.00 -0.01 -0.17 -0.04 2.97 2.75 1d6bA11 CYS 9 HB3 0.15 -0.03 -0.16 -0.04 2.97 2.90 1d6bA11 TRP 10 H -1.11 -0.07 -0.97 -0.55 7.97 5.27 1d6bA11 TRP 10 HA 0.02 0.15 0.70 -0.75 4.62 4.73 1d6bA11 TRP 10 HB2 -0.01 0.07 -0.05 -0.04 3.23 3.21 1d6bA11 TRP 10 HB3 0.01 0.05 0.04 -0.04 3.23 3.28 1d6bA11 TRP 10 HD1 0.01 -0.00 -0.09 -0.04 7.22 7.10 1d6bA11 TRP 10 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.16 1d6bA11 TRP 10 HE3 -0.03 0.06 -0.01 -0.04 7.59 7.57 1d6bA11 TRP 10 HZ2 0.12 0.05 -0.04 -0.04 7.44 7.52 1d6bA11 TRP 10 HZ3 -0.02 0.04 -0.01 -0.04 7.13 7.10 1d6bA11 TRP 10 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 1d6bA11 SER 11 H -0.46 0.01 0.14 -0.55 8.46 7.61 1d6bA11 SER 11 HA 0.05 0.04 0.35 -0.75 4.49 4.18 1d6bA11 SER 11 HB2 -0.50 -0.12 0.23 -0.04 3.95 3.52 1d6bA11 SER 11 HB3 -0.23 0.05 0.01 -0.04 3.93 3.71 1d6bA11 HIS 12 H -0.00 0.07 -0.97 -0.55 8.41 6.95 1d6bA11 HIS 12 HA -0.02 0.16 0.83 -0.75 4.63 4.84 1d6bA11 HIS 12 HB2 -0.09 -0.08 -0.14 -0.04 3.26 2.92 1d6bA11 HIS 12 HB3 -0.01 0.05 -0.18 -0.04 3.20 3.01 1d6bA11 HIS 12 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1d6bA11 HIS 12 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 1d6bA11 SER 13 H 0.10 0.00 -0.09 -0.55 8.46 7.93 1d6bA11 SER 13 HA 0.11 -0.06 0.48 -0.75 4.49 4.27 1d6bA11 SER 13 HB2 0.06 0.23 -0.28 -0.04 3.95 3.93 1d6bA11 SER 13 HB3 0.07 -0.05 0.40 -0.04 3.93 4.31 1d6bA11 GLY 14 H 0.10 0.32 0.23 -0.55 8.43 8.53 1d6bA11 GLY 14 HA2 0.09 0.39 0.87 -0.51 4.01 4.84 1d6bA11 GLY 14 HA3 0.05 -0.06 0.27 -0.51 4.01 3.76 1d6bA11 VAL 15 H 0.03 0.42 0.11 -0.55 8.24 8.26 1d6bA11 VAL 15 HA 0.05 0.12 0.83 -0.75 4.13 4.38 1d6bA11 VAL 15 HB -0.04 0.21 -0.02 -0.04 2.12 2.24 1d6bA11 VAL 15 HG13 -0.04 -0.07 -0.02 -0.04 0.97 0.80 1d6bA11 VAL 15 HG23 0.03 0.02 -0.17 -0.04 0.95 0.78 1d6bA11 CYS 16 H 0.02 0.21 0.13 -0.55 8.50 8.31 1d6bA11 CYS 16 HA 0.02 0.63 1.07 -0.75 4.58 5.54 1d6bA11 CYS 16 HB2 0.07 -0.05 0.07 -0.04 2.97 3.02 1d6bA11 CYS 16 HB3 0.05 -0.06 -0.10 -0.04 2.97 2.83 1d6bA11 ARG 17 H -0.01 0.49 0.21 -0.55 8.46 8.61 1d6bA11 ARG 17 HA -0.00 0.18 0.92 -0.75 4.34 4.68 1d6bA11 ARG 17 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 1d6bA11 ARG 17 HB3 -0.03 0.07 0.00 -0.04 1.80 1.80 1d6bA11 ARG 17 HG2 -0.03 -0.06 -0.08 -0.04 1.67 1.46 1d6bA11 ARG 17 HG3 -0.03 0.02 -0.16 -0.04 1.67 1.46 1d6bA11 ARG 17 HD2 -0.06 0.21 -0.17 -0.04 3.22 3.16 1d6bA11 ARG 17 HD3 -0.06 -0.10 -0.07 -0.04 3.22 2.95 1d6bA11 ASP 18 H -0.01 0.14 0.15 -0.55 8.40 8.13 1d6bA11 ASP 18 HA -0.00 0.07 0.41 -0.75 4.63 4.36 1d6bA11 ASP 18 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 1d6bA11 ASP 18 HB3 -0.01 -0.07 -0.06 -0.04 2.70 2.52 1d6bA11 LYS 19 H -0.00 0.37 0.36 -0.55 8.42 8.60 1d6bA11 LYS 19 HA -0.01 0.01 0.40 -0.75 4.32 3.97 1d6bA11 LYS 19 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.78 1d6bA11 LYS 19 HB3 -0.00 0.65 0.28 -0.04 1.79 2.67 1d6bA11 LYS 19 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1d6bA11 LYS 19 HG3 -0.01 0.02 -0.50 -0.04 1.46 0.94 1d6bA11 LYS 19 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1d6bA11 LYS 19 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1d6bA11 LYS 19 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1d6bA11 LYS 19 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1d6bA11 SER 20 H -0.01 -0.07 -0.62 -0.55 8.46 7.22 1d6bA11 SER 20 HA -0.01 0.26 0.79 -0.75 4.49 4.78 1d6bA11 SER 20 HB2 -0.01 -0.07 -0.00 -0.04 3.95 3.83 1d6bA11 SER 20 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1d6bA11 GLU 21 H -0.01 0.63 -0.36 -0.55 8.60 8.31 1d6bA11 GLU 21 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 1d6bA11 GLU 21 HB2 -0.02 0.42 -0.05 -0.04 2.09 2.41 1d6bA11 GLU 21 HB3 -0.02 -0.05 -0.28 -0.04 1.99 1.59 1d6bA11 GLU 21 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 1d6bA11 GLU 21 HG3 -0.02 -0.09 -0.00 -0.04 2.34 2.18 1d6bA11 ARG 22 H -0.02 0.07 0.15 -0.55 8.46 8.11 1d6bA11 ARG 22 HA -0.01 0.25 0.68 -0.75 4.34 4.50 1d6bA11 ARG 22 HB2 -0.01 -0.05 0.12 -0.04 1.90 1.92 1d6bA11 ARG 22 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 1d6bA11 ARG 22 HG2 -0.01 0.10 -0.02 -0.04 1.67 1.70 1d6bA11 ARG 22 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 1d6bA11 ARG 22 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1d6bA11 ARG 22 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1d6bA11 ASN 23 H -0.03 -0.01 -0.14 -0.55 8.53 7.81 1d6bA11 ASN 23 HA -0.02 0.26 0.82 -0.75 4.76 5.07 1d6bA11 ASN 23 HB2 -0.03 -0.02 -0.04 -0.04 2.88 2.76 1d6bA11 ASN 23 HB3 -0.06 -0.00 0.19 -0.04 2.79 2.87 1d6bA11 ASN 23 HD21 -0.00 0.05 -0.06 -0.04 7.03 6.98 1d6bA11 ASN 23 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1d6bA11 CYS 24 H -0.02 0.34 -0.45 -0.55 8.50 7.82 1d6bA11 CYS 24 HA -0.04 0.13 0.75 -0.75 4.58 4.66 1d6bA11 CYS 24 HB2 -0.03 -0.08 -0.33 -0.04 2.97 2.49 1d6bA11 CYS 24 HB3 -0.03 0.09 -0.06 -0.04 2.97 2.94 1d6bA11 LYS 25 H -0.02 0.09 -0.09 -0.55 8.42 7.85 1d6bA11 LYS 25 HA -0.01 0.17 0.36 -0.75 4.32 4.09 1d6bA11 LYS 25 HB2 0.01 -0.34 0.24 -0.04 1.87 1.74 1d6bA11 LYS 25 HB3 0.01 0.17 0.03 -0.04 1.79 1.96 1d6bA11 LYS 25 HG2 0.02 0.08 -0.02 -0.04 1.46 1.50 1d6bA11 LYS 25 HG3 0.04 -0.09 -0.01 -0.04 1.46 1.36 1d6bA11 LYS 25 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 1d6bA11 LYS 25 HD3 0.04 0.05 0.00 -0.04 1.68 1.73 1d6bA11 LYS 25 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1d6bA11 LYS 25 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1d6bA11 PRO 26 HA -0.05 0.01 0.28 -0.51 4.44 4.17 1d6bA11 PRO 26 HB2 -0.05 -0.02 0.21 -0.04 2.28 2.38 1d6bA11 PRO 26 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 1d6bA11 PRO 26 HG2 -0.03 -0.00 0.11 -0.04 2.03 2.06 1d6bA11 PRO 26 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1d6bA11 PRO 26 HD2 -0.02 -0.00 0.20 -0.04 3.68 3.82 1d6bA11 PRO 26 HD3 -0.02 0.47 0.35 -0.04 3.65 4.41 1d6bA11 MET 27 H -0.06 0.36 0.27 -0.55 8.47 8.49 1d6bA11 MET 27 HA -0.09 0.08 0.88 -0.75 4.52 4.64 1d6bA11 MET 27 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.12 1d6bA11 MET 27 HB3 -0.09 -0.04 0.18 -0.04 2.03 2.04 1d6bA11 MET 27 HG2 -0.05 -0.05 -0.10 -0.04 2.63 2.38 1d6bA11 MET 27 HG3 -0.20 0.04 -0.08 -0.04 2.56 2.27 1d6bA11 MET 27 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 1d6bA11 ALA 28 H -0.16 0.19 -0.14 -0.55 8.40 7.74 1d6bA11 ALA 28 HA -0.27 0.01 0.24 -0.75 4.34 3.57 1d6bA11 ALA 28 HB3 -0.63 0.02 0.07 -0.04 1.41 0.83 1d6bA11 TRP 29 H -0.73 0.06 0.09 -0.55 7.97 6.85 1d6bA11 TRP 29 HA -0.03 -0.07 0.35 -0.75 4.62 4.12 1d6bA11 TRP 29 HB2 -0.10 0.13 -0.08 -0.04 3.23 3.15 1d6bA11 TRP 29 HB3 0.00 0.05 0.06 -0.04 3.23 3.31 1d6bA11 TRP 29 HD1 -0.03 0.04 -0.13 -0.04 7.22 7.06 1d6bA11 TRP 29 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1d6bA11 TRP 29 HE3 -0.01 -0.01 -0.08 -0.04 7.59 7.45 1d6bA11 TRP 29 HZ2 0.04 -0.02 0.00 -0.04 7.44 7.42 1d6bA11 TRP 29 HZ3 0.01 -0.24 -0.14 -0.04 7.13 6.72 1d6bA11 TRP 29 HH2 0.09 -0.05 0.08 -0.04 7.19 7.27 1d6bA11 THR 30 H 0.06 0.09 -0.03 -0.55 8.28 7.86 1d6bA11 THR 30 HA -0.11 -0.32 0.23 -0.75 4.39 3.44 1d6bA11 THR 30 HB -0.03 0.12 0.26 -0.04 4.32 4.63 1d6bA11 THR 30 HG23 -0.17 0.05 -0.35 -0.04 1.22 0.70 1d6bA11 TYR 31 H -0.46 0.27 -0.64 -0.55 8.29 6.92 1d6bA11 TYR 31 HA -0.04 0.23 0.87 -0.75 4.56 4.86 1d6bA11 TYR 31 HB2 -0.00 0.02 0.09 -0.04 3.06 3.13 1d6bA11 TYR 31 HB3 -0.02 -0.10 -0.11 -0.04 2.98 2.71 1d6bA11 TYR 31 HD2 0.02 0.02 -0.43 -0.04 7.15 6.71 1d6bA11 TYR 31 HE2 0.16 -0.06 -0.08 -0.04 6.85 6.83 1d6bA11 CYS 32 H 0.25 0.23 0.06 -0.55 8.50 8.49 1d6bA11 CYS 32 HA 0.29 0.11 0.88 -0.75 4.58 5.11 1d6bA11 CYS 32 HB2 0.11 0.11 -0.08 -0.04 2.97 3.08 1d6bA11 CYS 32 HB3 0.15 -0.08 0.10 -0.04 2.97 3.10 1d6bA11 GLU 33 H 0.23 0.10 0.13 -0.55 8.60 8.51 1d6bA11 GLU 33 HA 0.22 0.20 0.62 -0.75 4.29 4.57 1d6bA11 GLU 33 HB2 0.10 -0.02 0.05 -0.04 2.09 2.18 1d6bA11 GLU 33 HB3 0.10 0.05 0.07 -0.04 1.99 2.17 1d6bA11 GLU 33 HG2 0.28 -0.13 0.06 -0.04 2.34 2.51 1d6bA11 GLU 33 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 1d6bA11 ASN 34 H 0.10 0.01 0.05 -0.55 8.53 8.14 1d6bA11 ASN 34 HA 0.03 0.22 0.79 -0.75 4.76 5.05 1d6bA11 ASN 34 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 1d6bA11 ASN 34 HB3 0.04 -0.06 0.08 -0.04 2.79 2.81 1d6bA11 ASN 34 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 1d6bA11 ASN 34 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1d6bA11 ARG 35 H 0.01 0.25 0.13 -0.55 8.46 8.29 1d6bA11 ARG 35 HA 0.01 0.16 0.45 -0.75 4.34 4.20 1d6bA11 ARG 35 HB2 -0.01 0.00 0.14 -0.04 1.90 1.99 1d6bA11 ARG 35 HB3 -0.01 0.03 0.14 -0.04 1.80 1.92 1d6bA11 ARG 35 HG2 -0.03 0.02 0.03 -0.04 1.67 1.64 1d6bA11 ARG 35 HG3 -0.04 0.03 0.02 -0.04 1.67 1.64 1d6bA11 ARG 35 HD2 -0.01 -0.00 0.09 -0.04 3.22 3.25 1d6bA11 ARG 35 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1d6bA11 ASN 36 H 0.02 -0.09 -1.02 -0.55 8.53 6.89 1d6bA11 ASN 36 HA 0.00 0.27 0.81 -0.75 4.76 5.08 1d6bA11 ASN 36 HB2 0.00 -0.01 -0.15 -0.04 2.88 2.68 1d6bA11 ASN 36 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.66 1d6bA11 ASN 36 HD21 -0.00 0.14 0.06 -0.04 7.03 7.18 1d6bA11 ASN 36 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.74 1d6bA11 GLN 37 H 0.02 0.29 -0.07 -0.55 8.47 8.17 1d6bA11 GLN 37 HA 0.01 0.12 0.85 -0.75 4.36 4.59 1d6bA11 GLN 37 HB2 0.03 -0.15 -0.04 -0.04 2.15 1.95 1d6bA11 GLN 37 HB3 0.04 -0.00 -0.11 -0.04 2.02 1.91 1d6bA11 GLN 37 HG2 0.01 0.18 -0.46 -0.04 2.40 2.09 1d6bA11 GLN 37 HG3 0.01 -0.10 -0.42 -0.04 2.39 1.85 1d6bA11 GLN 37 HE21 0.04 0.04 -0.04 -0.04 6.97 6.97 1d6bA11 GLN 37 HE22 0.04 -0.13 -0.05 -0.04 7.69 7.52 1d6bA11 LYS 38 H 0.00 0.59 0.11 -0.55 8.42 8.58 1d6bA11 LYS 38 HA 0.00 0.17 0.78 -0.75 4.32 4.52 1d6bA11 LYS 38 HB2 -0.02 -0.03 -0.16 -0.04 1.87 1.63 1d6bA11 LYS 38 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.73 1d6bA11 LYS 38 HG2 -0.01 -0.08 -0.18 -0.04 1.46 1.15 1d6bA11 LYS 38 HG3 -0.01 0.10 -0.03 -0.04 1.46 1.48 1d6bA11 LYS 38 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1d6bA11 LYS 38 HD3 -0.02 0.10 0.12 -0.04 1.68 1.84 1d6bA11 LYS 38 HE2 -0.02 0.38 0.04 -0.04 2.99 3.35 1d6bA11 LYS 38 HE3 -0.02 -0.11 -0.08 -0.04 2.99 2.74 1d6bA11 CYS 39 H -0.02 0.19 0.06 -0.55 8.50 8.18 1d6bA11 CYS 39 HA 0.00 0.58 1.20 -0.75 4.58 5.60 1d6bA11 CYS 39 HB2 -0.01 -0.17 -0.11 -0.04 2.97 2.64 1d6bA11 CYS 39 HB3 -0.05 0.13 0.10 -0.04 2.97 3.11 1d6bA11 CYS 40 H -0.01 0.28 -0.01 -0.55 8.50 8.21 1d6bA11 CYS 40 HA -0.02 0.74 0.68 -0.75 4.58 5.22 1d6bA11 CYS 40 HB2 -0.04 -0.08 -0.05 -0.04 2.97 2.76 1d6bA11 CYS 40 HB3 -0.03 -0.31 -0.27 -0.04 2.97 2.32 1d6bA11 GLU 41 H 0.00 0.39 0.17 -0.55 8.60 8.62 1d6bA11 GLU 41 HA 0.04 0.13 0.32 -0.75 4.29 4.02 1d6bA11 GLU 41 HB2 0.03 -0.04 0.13 -0.04 2.09 2.18 1d6bA11 GLU 41 HB3 0.09 -0.05 -0.00 -0.04 1.99 1.98 1d6bA11 GLU 41 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 1d6bA11 GLU 41 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.30 1d6bA11 TYR 42 H 0.09 -0.11 -0.37 -0.55 8.29 7.35 1d6bA11 TYR 42 HA 0.02 0.29 0.58 -0.75 4.56 4.69 1d6bA11 TYR 42 HB2 0.02 0.13 -0.06 -0.04 3.06 3.10 1d6bA11 TYR 42 HB3 0.01 -0.06 -0.08 -0.04 2.98 2.80 1d6bA11 TYR 42 HD2 0.01 0.02 -0.00 -0.04 7.15 7.14 1d6bA11 TYR 42 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81