============================================================================= 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 -0.401 11.024 -9.380 -99.200 -91.000 PHE 4 1.000 8.157 6.263 -6.543 -99.200 -91.000 TRP 10 1.040 -6.514 1.823 5.749 -99.200 -91.000 TRP6 10 1.020 -6.447 4.132 5.302 -99.200 -91.000 HIS 12 0.900 -8.140 0.204 -3.568 -99.200 -91.000 TRP 29 1.040 -3.797 -1.023 -9.168 -99.200 -91.000 TRP6 29 1.020 -1.815 0.131 -9.714 -99.200 -91.000 TYR 31 0.840 -0.585 2.225 2.535 -99.200 -91.000 TYR 42 0.840 -13.460 -11.879 4.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA6 ILE 1 HA -0.43 -0.09 0.13 -0.75 4.18 3.04 1d6bA6 ILE 1 HB -0.20 -0.07 0.01 -0.04 1.89 1.59 1d6bA6 ILE 1 HG12 -0.11 -0.02 -0.02 -0.04 1.49 1.30 1d6bA6 ILE 1 HG13 -0.12 -0.00 0.02 -0.04 1.21 1.07 1d6bA6 ILE 1 HG23 -0.09 -0.00 0.03 -0.04 0.93 0.83 1d6bA6 ILE 1 HD13 -0.18 0.01 -0.05 -0.04 0.88 0.62 1d6bA6 MET 2 H -0.34 0.04 0.05 -0.55 8.47 7.67 1d6bA6 MET 2 HA -0.25 -0.12 0.42 -0.75 4.52 3.82 1d6bA6 MET 2 HB2 -0.29 -0.03 0.03 -0.04 2.15 1.82 1d6bA6 MET 2 HB3 -0.30 0.18 -0.15 -0.04 2.03 1.71 1d6bA6 MET 2 HG2 -0.41 0.08 -0.02 -0.04 2.63 2.23 1d6bA6 MET 2 HG3 -0.58 -0.19 -0.09 -0.04 2.56 1.66 1d6bA6 MET 2 HE3 -0.25 0.01 -0.01 -0.04 2.10 1.81 1d6bA6 PHE 3 H -0.00 0.03 0.07 -0.55 8.34 7.89 1d6bA6 PHE 3 HA 0.02 0.31 0.79 -0.75 4.62 4.99 1d6bA6 PHE 3 HB2 0.05 -0.03 -0.01 -0.04 3.15 3.12 1d6bA6 PHE 3 HB3 0.04 0.05 0.08 -0.04 3.06 3.19 1d6bA6 PHE 3 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.17 1d6bA6 PHE 3 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 1d6bA6 PHE 3 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 1d6bA6 PHE 4 H 0.14 -0.06 -0.12 -0.55 8.34 7.75 1d6bA6 PHE 4 HA 0.08 -0.08 0.32 -0.75 4.62 4.18 1d6bA6 PHE 4 HB2 0.03 0.06 -0.15 -0.04 3.15 3.05 1d6bA6 PHE 4 HB3 0.03 0.03 0.12 -0.04 3.06 3.19 1d6bA6 PHE 4 HD2 0.03 -0.02 0.03 -0.04 7.28 7.28 1d6bA6 PHE 4 HE2 0.02 -0.00 0.00 -0.04 7.38 7.35 1d6bA6 PHE 4 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1d6bA6 GLU 5 H 0.27 -0.01 -0.19 -0.55 8.60 8.12 1d6bA6 GLU 5 HA 0.08 -0.12 0.33 -0.75 4.29 3.82 1d6bA6 GLU 5 HB2 0.10 0.30 0.55 -0.04 2.09 2.99 1d6bA6 GLU 5 HB3 0.15 0.13 -0.11 -0.04 1.99 2.12 1d6bA6 GLU 5 HG2 0.11 -0.14 -0.21 -0.04 2.34 2.05 1d6bA6 GLU 5 HG3 0.06 -0.05 -0.00 -0.04 2.34 2.31 1d6bA6 MET 6 H 0.16 0.07 -0.01 -0.55 8.47 8.14 1d6bA6 MET 6 HA 0.29 0.14 0.46 -0.75 4.52 4.66 1d6bA6 MET 6 HB2 0.28 0.03 0.03 -0.04 2.15 2.45 1d6bA6 MET 6 HB3 0.27 -0.03 0.12 -0.04 2.03 2.35 1d6bA6 MET 6 HG2 0.25 -0.02 -0.05 -0.04 2.63 2.77 1d6bA6 MET 6 HG3 0.14 0.09 -0.02 -0.04 2.56 2.73 1d6bA6 MET 6 HE3 -0.18 0.03 0.03 -0.04 2.10 1.95 1d6bA6 GLN 7 H 0.17 0.08 -0.01 -0.55 8.47 8.16 1d6bA6 GLN 7 HA -0.10 0.15 0.70 -0.75 4.36 4.35 1d6bA6 GLN 7 HB2 0.12 0.03 -0.24 -0.04 2.15 2.02 1d6bA6 GLN 7 HB3 -0.39 0.09 -0.16 -0.04 2.02 1.52 1d6bA6 GLN 7 HG2 -0.08 0.06 -0.18 -0.04 2.40 2.16 1d6bA6 GLN 7 HG3 -0.33 0.03 -0.08 -0.04 2.39 1.96 1d6bA6 GLN 7 HE21 -0.12 0.05 0.01 -0.04 6.97 6.87 1d6bA6 GLN 7 HE22 -0.10 -0.05 0.03 -0.04 7.69 7.53 1d6bA6 ALA 8 H -0.56 0.19 0.08 -0.55 8.40 7.56 1d6bA6 ALA 8 HA -1.59 0.06 0.38 -0.75 4.34 2.43 1d6bA6 ALA 8 HB3 -2.83 -0.02 0.12 -0.04 1.41 -1.37 1d6bA6 CYS 9 H -0.86 0.36 0.29 -0.55 8.50 7.74 1d6bA6 CYS 9 HA -0.17 0.18 0.35 -0.75 4.58 4.18 1d6bA6 CYS 9 HB2 -0.16 0.50 0.22 -0.04 2.97 3.49 1d6bA6 CYS 9 HB3 -0.00 -0.15 -0.04 -0.04 2.97 2.74 1d6bA6 TRP 10 H -1.22 -0.04 -0.54 -0.55 7.97 5.62 1d6bA6 TRP 10 HA -0.01 0.16 0.49 -0.75 4.62 4.49 1d6bA6 TRP 10 HB2 -0.03 0.06 -0.07 -0.04 3.23 3.14 1d6bA6 TRP 10 HB3 -0.02 0.05 0.04 -0.04 3.23 3.25 1d6bA6 TRP 10 HD1 -0.06 0.03 -0.05 -0.04 7.22 7.10 1d6bA6 TRP 10 HE1 -0.08 0.03 -0.05 -0.04 10.20 10.06 1d6bA6 TRP 10 HE3 -0.04 0.07 -0.03 -0.04 7.59 7.55 1d6bA6 TRP 10 HZ2 0.04 0.04 -0.00 -0.04 7.44 7.48 1d6bA6 TRP 10 HZ3 -0.02 0.05 0.02 -0.04 7.13 7.13 1d6bA6 TRP 10 HH2 0.03 0.05 0.01 -0.04 7.19 7.24 1d6bA6 SER 11 H -0.52 0.04 -0.09 -0.55 8.46 7.34 1d6bA6 SER 11 HA 0.04 0.04 0.37 -0.75 4.49 4.18 1d6bA6 SER 11 HB2 -0.55 -0.10 0.14 -0.04 3.95 3.40 1d6bA6 SER 11 HB3 -0.38 0.07 -0.06 -0.04 3.93 3.52 1d6bA6 HIS 12 H -0.11 0.19 -0.88 -0.55 8.41 7.06 1d6bA6 HIS 12 HA -0.03 0.13 0.71 -0.75 4.63 4.67 1d6bA6 HIS 12 HB2 -0.11 0.02 -0.06 -0.04 3.26 3.07 1d6bA6 HIS 12 HB3 -0.02 0.02 0.07 -0.04 3.20 3.22 1d6bA6 HIS 12 HD2 -0.02 0.01 0.02 -0.04 6.97 6.94 1d6bA6 HIS 12 HE1 0.03 -0.13 -0.05 -0.04 7.75 7.56 1d6bA6 SER 13 H 0.06 0.45 -0.40 -0.55 8.46 8.03 1d6bA6 SER 13 HA 0.07 -0.02 0.42 -0.75 4.49 4.21 1d6bA6 SER 13 HB2 0.05 -0.00 -0.26 -0.04 3.95 3.70 1d6bA6 SER 13 HB3 0.03 -0.04 0.22 -0.04 3.93 4.10 1d6bA6 GLY 14 H 0.08 0.20 0.02 -0.55 8.43 8.18 1d6bA6 GLY 14 HA2 0.07 0.36 1.08 -0.51 4.01 5.01 1d6bA6 GLY 14 HA3 0.05 -0.01 0.41 -0.51 4.01 3.95 1d6bA6 VAL 15 H 0.06 0.65 0.31 -0.55 8.24 8.71 1d6bA6 VAL 15 HA 0.10 0.10 0.80 -0.75 4.13 4.38 1d6bA6 VAL 15 HB 0.07 0.03 -0.25 -0.04 2.12 1.93 1d6bA6 VAL 15 HG13 0.04 0.02 -0.04 -0.04 0.97 0.96 1d6bA6 VAL 15 HG23 0.24 0.02 -0.12 -0.04 0.95 1.06 1d6bA6 CYS 16 H 0.06 0.20 0.11 -0.55 8.50 8.33 1d6bA6 CYS 16 HA 0.04 0.63 1.13 -0.75 4.58 5.62 1d6bA6 CYS 16 HB2 0.07 -0.03 0.08 -0.04 2.97 3.05 1d6bA6 CYS 16 HB3 0.05 -0.11 -0.03 -0.04 2.97 2.85 1d6bA6 ARG 17 H 0.02 0.43 0.12 -0.55 8.46 8.48 1d6bA6 ARG 17 HA 0.01 0.15 0.98 -0.75 4.34 4.72 1d6bA6 ARG 17 HB2 -0.01 -0.02 -0.10 -0.04 1.90 1.73 1d6bA6 ARG 17 HB3 -0.01 0.08 -0.05 -0.04 1.80 1.78 1d6bA6 ARG 17 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1d6bA6 ARG 17 HG3 -0.02 -0.00 -0.14 -0.04 1.67 1.48 1d6bA6 ARG 17 HD2 0.01 -0.19 -0.49 -0.04 3.22 2.51 1d6bA6 ARG 17 HD3 -0.00 -0.09 -0.20 -0.04 3.22 2.89 1d6bA6 ASP 18 H 0.00 0.15 0.14 -0.55 8.40 8.15 1d6bA6 ASP 18 HA 0.01 0.16 0.45 -0.75 4.63 4.49 1d6bA6 ASP 18 HB2 0.00 0.02 0.13 -0.04 2.71 2.83 1d6bA6 ASP 18 HB3 -0.00 -0.13 -0.08 -0.04 2.70 2.45 1d6bA6 LYS 19 H 0.01 0.41 0.28 -0.55 8.42 8.56 1d6bA6 LYS 19 HA 0.00 0.09 0.37 -0.75 4.32 4.03 1d6bA6 LYS 19 HB2 -0.00 0.03 -0.04 -0.04 1.87 1.82 1d6bA6 LYS 19 HB3 0.00 0.03 0.02 -0.04 1.79 1.79 1d6bA6 LYS 19 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 1d6bA6 LYS 19 HG3 0.01 0.35 0.20 -0.04 1.46 1.98 1d6bA6 LYS 19 HD2 0.00 -0.17 0.17 -0.04 1.69 1.65 1d6bA6 LYS 19 HD3 -0.00 0.08 -0.01 -0.04 1.68 1.70 1d6bA6 LYS 19 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1d6bA6 LYS 19 HE3 0.00 0.03 0.06 -0.04 2.99 3.04 1d6bA6 SER 20 H -0.00 -0.03 -0.47 -0.55 8.46 7.42 1d6bA6 SER 20 HA -0.01 0.27 0.73 -0.75 4.49 4.72 1d6bA6 SER 20 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.84 1d6bA6 SER 20 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.89 1d6bA6 GLU 21 H -0.01 0.67 -0.54 -0.55 8.60 8.19 1d6bA6 GLU 21 HA -0.01 -0.06 0.33 -0.75 4.29 3.80 1d6bA6 GLU 21 HB2 -0.01 -0.17 -0.08 -0.04 2.09 1.79 1d6bA6 GLU 21 HB3 -0.01 0.38 -0.12 -0.04 1.99 2.21 1d6bA6 GLU 21 HG2 -0.02 0.06 -0.58 -0.04 2.34 1.76 1d6bA6 GLU 21 HG3 -0.02 -0.61 -0.75 -0.04 2.34 0.92 1d6bA6 ARG 22 H -0.01 0.13 0.20 -0.55 8.46 8.23 1d6bA6 ARG 22 HA -0.01 0.14 0.39 -0.75 4.34 4.11 1d6bA6 ARG 22 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.96 1d6bA6 ARG 22 HB3 -0.02 0.00 0.05 -0.04 1.80 1.79 1d6bA6 ARG 22 HG2 -0.01 0.05 0.07 -0.04 1.67 1.74 1d6bA6 ARG 22 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.68 1d6bA6 ARG 22 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 1d6bA6 ARG 22 HD3 -0.01 0.00 0.08 -0.04 3.22 3.25 1d6bA6 ASN 23 H -0.02 -0.06 -0.88 -0.55 8.53 7.02 1d6bA6 ASN 23 HA -0.03 0.23 0.73 -0.75 4.76 4.93 1d6bA6 ASN 23 HB2 -0.04 0.02 -0.15 -0.04 2.88 2.67 1d6bA6 ASN 23 HB3 -0.05 -0.04 0.06 -0.04 2.79 2.72 1d6bA6 ASN 23 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.98 1d6bA6 ASN 23 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.60 1d6bA6 CYS 24 H -0.02 0.36 -0.24 -0.55 8.50 8.05 1d6bA6 CYS 24 HA -0.03 0.11 0.84 -0.75 4.58 4.75 1d6bA6 CYS 24 HB2 -0.02 -0.08 -0.18 -0.04 2.97 2.66 1d6bA6 CYS 24 HB3 -0.02 0.13 0.03 -0.04 2.97 3.07 1d6bA6 LYS 25 H -0.02 0.11 -0.01 -0.55 8.42 7.95 1d6bA6 LYS 25 HA -0.02 0.24 0.63 -0.75 4.32 4.42 1d6bA6 LYS 25 HB2 0.00 -0.28 0.24 -0.04 1.87 1.79 1d6bA6 LYS 25 HB3 -0.00 0.13 0.04 -0.04 1.79 1.92 1d6bA6 LYS 25 HG2 -0.00 0.06 -0.00 -0.04 1.46 1.48 1d6bA6 LYS 25 HG3 -0.01 0.06 -0.13 -0.04 1.46 1.34 1d6bA6 LYS 25 HD2 -0.03 0.04 -0.07 -0.04 1.69 1.59 1d6bA6 LYS 25 HD3 0.01 -0.17 0.06 -0.04 1.68 1.54 1d6bA6 LYS 25 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1d6bA6 LYS 25 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1d6bA6 PRO 26 HA -0.03 0.03 0.26 -0.51 4.44 4.19 1d6bA6 PRO 26 HB2 -0.04 -0.02 0.18 -0.04 2.28 2.36 1d6bA6 PRO 26 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1d6bA6 PRO 26 HG2 -0.03 0.00 0.11 -0.04 2.03 2.07 1d6bA6 PRO 26 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 1d6bA6 PRO 26 HD2 -0.02 0.00 0.28 -0.04 3.68 3.90 1d6bA6 PRO 26 HD3 -0.02 0.72 0.36 -0.04 3.65 4.66 1d6bA6 MET 27 H -0.03 0.36 0.38 -0.55 8.47 8.64 1d6bA6 MET 27 HA -0.05 0.03 0.90 -0.75 4.52 4.64 1d6bA6 MET 27 HB2 -0.02 -0.16 0.05 -0.04 2.15 1.98 1d6bA6 MET 27 HB3 -0.03 0.08 -0.05 -0.04 2.03 1.99 1d6bA6 MET 27 HG2 -0.00 -0.11 -0.33 -0.04 2.63 2.15 1d6bA6 MET 27 HG3 -0.04 0.10 -0.11 -0.04 2.56 2.47 1d6bA6 MET 27 HE3 -0.00 -0.03 -0.00 -0.04 2.10 2.02 1d6bA6 ALA 28 H -0.11 0.12 0.08 -0.55 8.40 7.94 1d6bA6 ALA 28 HA -0.22 0.05 0.36 -0.75 4.34 3.78 1d6bA6 ALA 28 HB3 -0.50 -0.01 0.10 -0.04 1.41 0.96 1d6bA6 TRP 29 H -0.65 0.04 0.12 -0.55 7.97 6.94 1d6bA6 TRP 29 HA 0.04 -0.10 0.38 -0.75 4.62 4.18 1d6bA6 TRP 29 HB2 -0.12 0.15 -0.08 -0.04 3.23 3.13 1d6bA6 TRP 29 HB3 0.07 0.00 0.07 -0.04 3.23 3.33 1d6bA6 TRP 29 HD1 -0.06 0.05 -0.09 -0.04 7.22 7.08 1d6bA6 TRP 29 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 1d6bA6 TRP 29 HE3 0.05 -0.03 0.05 -0.04 7.59 7.62 1d6bA6 TRP 29 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1d6bA6 TRP 29 HZ3 0.07 -0.03 -0.01 -0.04 7.13 7.12 1d6bA6 TRP 29 HH2 0.05 -0.01 0.01 -0.04 7.19 7.19 1d6bA6 THR 30 H 0.16 0.01 0.01 -0.55 8.28 7.91 1d6bA6 THR 30 HA 0.08 -0.16 0.53 -0.75 4.39 4.09 1d6bA6 THR 30 HB 0.32 0.11 0.44 -0.04 4.32 5.15 1d6bA6 THR 30 HG23 0.00 0.07 -0.37 -0.04 1.22 0.88 1d6bA6 TYR 31 H -0.31 0.29 0.11 -0.55 8.29 7.84 1d6bA6 TYR 31 HA -0.01 0.24 0.94 -0.75 4.56 4.98 1d6bA6 TYR 31 HB2 0.00 0.02 0.13 -0.04 3.06 3.18 1d6bA6 TYR 31 HB3 -0.00 -0.07 -0.08 -0.04 2.98 2.79 1d6bA6 TYR 31 HD2 0.01 0.24 -0.14 -0.04 7.15 7.21 1d6bA6 TYR 31 HE2 0.04 0.03 -0.15 -0.04 6.85 6.72 1d6bA6 CYS 32 H 0.24 0.17 0.13 -0.55 8.50 8.49 1d6bA6 CYS 32 HA 0.05 0.16 0.76 -0.75 4.58 4.80 1d6bA6 CYS 32 HB2 0.07 -0.00 -0.31 -0.04 2.97 2.69 1d6bA6 CYS 32 HB3 0.11 0.28 0.06 -0.04 2.97 3.38 1d6bA6 GLU 33 H 0.16 0.12 0.12 -0.55 8.60 8.46 1d6bA6 GLU 33 HA 0.31 0.17 0.61 -0.75 4.29 4.62 1d6bA6 GLU 33 HB2 0.18 -0.02 0.11 -0.04 2.09 2.32 1d6bA6 GLU 33 HB3 0.11 0.01 -0.03 -0.04 1.99 2.04 1d6bA6 GLU 33 HG2 0.24 0.03 0.07 -0.04 2.34 2.64 1d6bA6 GLU 33 HG3 0.09 0.00 0.01 -0.04 2.34 2.41 1d6bA6 ASN 34 H 0.11 0.01 0.02 -0.55 8.53 8.13 1d6bA6 ASN 34 HA 0.07 0.28 0.91 -0.75 4.76 5.26 1d6bA6 ASN 34 HB2 0.06 0.06 0.01 -0.04 2.88 2.96 1d6bA6 ASN 34 HB3 0.05 -0.16 0.02 -0.04 2.79 2.65 1d6bA6 ASN 34 HD21 0.04 0.02 -0.03 -0.04 7.03 7.02 1d6bA6 ASN 34 HD22 0.03 0.05 -0.00 -0.04 7.74 7.77 1d6bA6 ARG 35 H 0.04 0.22 0.11 -0.55 8.46 8.28 1d6bA6 ARG 35 HA 0.03 0.19 0.49 -0.75 4.34 4.30 1d6bA6 ARG 35 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1d6bA6 ARG 35 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 1d6bA6 ARG 35 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 1d6bA6 ARG 35 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 1d6bA6 ARG 35 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 1d6bA6 ARG 35 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1d6bA6 ASN 36 H 0.04 -0.12 -0.87 -0.55 8.53 7.03 1d6bA6 ASN 36 HA 0.01 0.25 0.79 -0.75 4.76 5.06 1d6bA6 ASN 36 HB2 0.02 0.00 -0.17 -0.04 2.88 2.69 1d6bA6 ASN 36 HB3 0.02 -0.02 -0.08 -0.04 2.79 2.67 1d6bA6 ASN 36 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1d6bA6 ASN 36 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1d6bA6 GLN 37 H 0.04 0.16 -0.12 -0.55 8.47 8.01 1d6bA6 GLN 37 HA 0.02 0.10 0.72 -0.75 4.36 4.45 1d6bA6 GLN 37 HB2 0.04 -0.12 -0.04 -0.04 2.15 1.99 1d6bA6 GLN 37 HB3 0.05 -0.00 -0.09 -0.04 2.02 1.94 1d6bA6 GLN 37 HG2 0.03 -0.00 -0.53 -0.04 2.40 1.85 1d6bA6 GLN 37 HG3 0.03 -0.03 -0.22 -0.04 2.39 2.12 1d6bA6 GLN 37 HE21 0.02 -0.04 -0.10 -0.04 6.97 6.81 1d6bA6 GLN 37 HE22 0.04 -0.04 0.05 -0.04 7.69 7.69 1d6bA6 LYS 38 H 0.02 0.51 -0.04 -0.55 8.42 8.36 1d6bA6 LYS 38 HA 0.03 0.16 0.78 -0.75 4.32 4.53 1d6bA6 LYS 38 HB2 0.00 0.05 -0.06 -0.04 1.87 1.83 1d6bA6 LYS 38 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 1d6bA6 LYS 38 HG2 0.01 -0.03 -0.20 -0.04 1.46 1.19 1d6bA6 LYS 38 HG3 0.01 0.03 -0.24 -0.04 1.46 1.21 1d6bA6 LYS 38 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1d6bA6 LYS 38 HD3 -0.01 0.04 0.14 -0.04 1.68 1.82 1d6bA6 LYS 38 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.02 1d6bA6 LYS 38 HE3 -0.01 -0.09 -0.10 -0.04 2.99 2.75 1d6bA6 CYS 39 H 0.01 0.19 0.09 -0.55 8.50 8.24 1d6bA6 CYS 39 HA 0.02 0.42 1.11 -0.75 4.58 5.38 1d6bA6 CYS 39 HB2 -0.00 -0.16 -0.35 -0.04 2.97 2.41 1d6bA6 CYS 39 HB3 -0.00 0.13 0.03 -0.04 2.97 3.09 1d6bA6 CYS 40 H 0.02 0.38 0.09 -0.55 8.50 8.43 1d6bA6 CYS 40 HA -0.01 0.29 0.96 -0.75 4.58 5.07 1d6bA6 CYS 40 HB2 0.00 0.02 -0.13 -0.04 2.97 2.81 1d6bA6 CYS 40 HB3 -0.00 -0.28 0.09 -0.04 2.97 2.73 1d6bA6 GLU 41 H 0.01 0.23 0.20 -0.55 8.60 8.49 1d6bA6 GLU 41 HA 0.04 0.17 0.40 -0.75 4.29 4.15 1d6bA6 GLU 41 HB2 0.02 0.01 0.20 -0.04 2.09 2.28 1d6bA6 GLU 41 HB3 0.07 -0.33 0.22 -0.04 1.99 1.90 1d6bA6 GLU 41 HG2 0.03 0.11 0.06 -0.04 2.34 2.51 1d6bA6 GLU 41 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1d6bA6 TYR 42 H 0.09 0.00 -0.01 -0.55 8.29 7.82 1d6bA6 TYR 42 HA 0.01 0.30 0.55 -0.75 4.56 4.67 1d6bA6 TYR 42 HB2 0.01 0.16 -0.10 -0.04 3.06 3.09 1d6bA6 TYR 42 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 1d6bA6 TYR 42 HD2 0.01 0.02 -0.00 -0.04 7.15 7.14 1d6bA6 TYR 42 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80