============================================================================= 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 6.794 10.492 -6.208 -99.200 -91.000 PHE 4 1.000 8.143 1.802 -4.089 -99.200 -91.000 TRP 10 1.040 -6.590 1.733 5.663 -99.200 -91.000 TRP6 10 1.020 -6.153 4.027 5.364 -99.200 -91.000 HIS 12 0.900 -9.115 0.828 -3.798 -99.200 -91.000 TRP 29 1.040 -4.674 -1.910 -8.961 -99.200 -91.000 TRP6 29 1.020 -2.610 -1.548 -10.046 -99.200 -91.000 TYR 31 0.840 -0.300 2.378 2.258 -99.200 -91.000 TYR 42 0.840 -13.170 -12.170 4.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA1 ILE 1 HA -0.03 -0.05 0.13 -0.75 4.18 3.48 1d6bA1 ILE 1 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 1d6bA1 ILE 1 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 1d6bA1 ILE 1 HG13 0.01 0.15 -0.07 -0.04 1.21 1.26 1d6bA1 ILE 1 HG23 0.01 -0.01 0.03 -0.04 0.93 0.91 1d6bA1 ILE 1 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 1d6bA1 MET 2 H -0.21 0.20 0.08 -0.55 8.47 8.00 1d6bA1 MET 2 HA -0.50 -0.01 0.32 -0.75 4.52 3.58 1d6bA1 MET 2 HB2 -0.02 0.22 0.22 -0.04 2.15 2.52 1d6bA1 MET 2 HB3 -0.13 -0.13 0.20 -0.04 2.03 1.92 1d6bA1 MET 2 HG2 -0.12 -0.04 -0.26 -0.04 2.63 2.16 1d6bA1 MET 2 HG3 -0.04 0.06 -0.30 -0.04 2.56 2.24 1d6bA1 MET 2 HE3 0.01 0.04 0.01 -0.04 2.10 2.12 1d6bA1 PHE 3 H -0.11 -0.01 0.18 -0.55 8.34 7.85 1d6bA1 PHE 3 HA -0.15 0.25 0.85 -0.75 4.62 4.82 1d6bA1 PHE 3 HB2 -0.04 -0.04 -0.02 -0.04 3.15 3.02 1d6bA1 PHE 3 HB3 -0.12 -0.00 0.06 -0.04 3.06 2.95 1d6bA1 PHE 3 HD2 -0.06 0.10 -0.03 -0.04 7.28 7.25 1d6bA1 PHE 3 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 1d6bA1 PHE 3 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.21 1d6bA1 PHE 4 H 0.14 -0.00 0.09 -0.55 8.34 8.02 1d6bA1 PHE 4 HA 0.02 0.08 0.23 -0.75 4.62 4.20 1d6bA1 PHE 4 HB2 0.06 0.05 -0.33 -0.04 3.15 2.89 1d6bA1 PHE 4 HB3 -0.00 -0.40 0.25 -0.04 3.06 2.87 1d6bA1 PHE 4 HD2 0.03 -0.08 -0.02 -0.04 7.28 7.17 1d6bA1 PHE 4 HE2 0.03 -0.03 -0.00 -0.04 7.38 7.34 1d6bA1 PHE 4 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1d6bA1 GLU 5 H 0.14 0.15 0.05 -0.55 8.60 8.40 1d6bA1 GLU 5 HA -0.42 -0.05 0.30 -0.75 4.29 3.37 1d6bA1 GLU 5 HB2 -0.30 0.10 0.10 -0.04 2.09 1.95 1d6bA1 GLU 5 HB3 -0.61 -0.01 0.03 -0.04 1.99 1.36 1d6bA1 GLU 5 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1d6bA1 GLU 5 HG3 0.05 -0.13 -0.19 -0.04 2.34 2.04 1d6bA1 MET 6 H -0.14 -0.00 -0.17 -0.55 8.47 7.60 1d6bA1 MET 6 HA 0.04 0.16 0.29 -0.75 4.52 4.26 1d6bA1 MET 6 HB2 0.07 0.03 -0.33 -0.04 2.15 1.88 1d6bA1 MET 6 HB3 0.11 -0.15 0.12 -0.04 2.03 2.06 1d6bA1 MET 6 HG2 0.12 -0.01 0.06 -0.04 2.63 2.76 1d6bA1 MET 6 HG3 0.02 0.05 -0.03 -0.04 2.56 2.56 1d6bA1 MET 6 HE3 -0.21 0.00 0.04 -0.04 2.10 1.90 1d6bA1 GLN 7 H 0.12 -0.11 -0.01 -0.55 8.47 7.92 1d6bA1 GLN 7 HA -0.09 0.17 0.66 -0.75 4.36 4.35 1d6bA1 GLN 7 HB2 0.13 -0.01 -0.46 -0.04 2.15 1.77 1d6bA1 GLN 7 HB3 -0.21 0.09 -0.12 -0.04 2.02 1.74 1d6bA1 GLN 7 HG2 -0.07 0.16 0.12 -0.04 2.40 2.57 1d6bA1 GLN 7 HG3 0.04 -0.01 -0.15 -0.04 2.39 2.23 1d6bA1 GLN 7 HE21 -0.08 0.04 -0.09 -0.04 6.97 6.81 1d6bA1 GLN 7 HE22 -0.32 0.02 -0.07 -0.04 7.69 7.27 1d6bA1 ALA 8 H -0.05 0.21 0.02 -0.55 8.40 8.04 1d6bA1 ALA 8 HA -0.91 0.10 0.36 -0.75 4.34 3.14 1d6bA1 ALA 8 HB3 -2.75 -0.00 0.12 -0.04 1.41 -1.27 1d6bA1 CYS 9 H -0.50 0.74 0.36 -0.55 8.50 8.56 1d6bA1 CYS 9 HA -0.08 0.20 0.36 -0.75 4.58 4.31 1d6bA1 CYS 9 HB2 -0.08 0.06 0.00 -0.04 2.97 2.91 1d6bA1 CYS 9 HB3 0.07 -0.08 -0.12 -0.04 2.97 2.80 1d6bA1 TRP 10 H -1.11 -0.07 -0.72 -0.55 7.97 5.52 1d6bA1 TRP 10 HA 0.02 0.09 0.59 -0.75 4.62 4.55 1d6bA1 TRP 10 HB2 -0.01 0.08 -0.08 -0.04 3.23 3.19 1d6bA1 TRP 10 HB3 -0.01 0.04 0.05 -0.04 3.23 3.28 1d6bA1 TRP 10 HD1 -0.05 0.03 -0.05 -0.04 7.22 7.11 1d6bA1 TRP 10 HE1 -0.14 -0.05 -0.00 -0.04 10.20 9.97 1d6bA1 TRP 10 HE3 -0.00 0.09 -0.04 -0.04 7.59 7.59 1d6bA1 TRP 10 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.33 1d6bA1 TRP 10 HZ3 0.02 0.05 0.01 -0.04 7.13 7.17 1d6bA1 TRP 10 HH2 0.05 0.04 0.00 -0.04 7.19 7.24 1d6bA1 SER 11 H -0.45 0.09 -0.02 -0.55 8.46 7.53 1d6bA1 SER 11 HA 0.04 -0.01 0.31 -0.75 4.49 4.08 1d6bA1 SER 11 HB2 -0.45 -0.14 0.09 -0.04 3.95 3.41 1d6bA1 SER 11 HB3 -0.50 0.10 -0.14 -0.04 3.93 3.35 1d6bA1 HIS 12 H -0.04 0.09 -0.90 -0.55 8.41 7.02 1d6bA1 HIS 12 HA 0.03 0.14 0.88 -0.75 4.63 4.93 1d6bA1 HIS 12 HB2 0.02 0.05 -0.06 -0.04 3.26 3.24 1d6bA1 HIS 12 HB3 0.04 -0.01 0.00 -0.04 3.20 3.20 1d6bA1 HIS 12 HD2 0.07 0.42 0.12 -0.04 6.97 7.54 1d6bA1 HIS 12 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.60 1d6bA1 SER 13 H 0.12 0.09 -0.01 -0.55 8.46 8.11 1d6bA1 SER 13 HA 0.12 -0.10 0.49 -0.75 4.49 4.25 1d6bA1 SER 13 HB2 0.07 -0.01 0.48 -0.04 3.95 4.46 1d6bA1 SER 13 HB3 0.07 -0.12 0.13 -0.04 3.93 3.97 1d6bA1 GLY 14 H 0.12 0.14 0.18 -0.55 8.43 8.33 1d6bA1 GLY 14 HA2 0.10 0.41 1.03 -0.51 4.01 5.04 1d6bA1 GLY 14 HA3 0.08 0.04 0.42 -0.51 4.01 4.04 1d6bA1 VAL 15 H 0.07 0.65 0.20 -0.55 8.24 8.61 1d6bA1 VAL 15 HA 0.10 0.15 0.78 -0.75 4.13 4.40 1d6bA1 VAL 15 HB 0.09 -0.07 -0.21 -0.04 2.12 1.89 1d6bA1 VAL 15 HG13 0.05 -0.12 -0.05 -0.04 0.97 0.80 1d6bA1 VAL 15 HG23 0.25 0.06 -0.15 -0.04 0.95 1.07 1d6bA1 CYS 16 H 0.05 0.19 0.10 -0.55 8.50 8.29 1d6bA1 CYS 16 HA 0.01 0.74 1.20 -0.75 4.58 5.79 1d6bA1 CYS 16 HB2 0.04 -0.06 -0.10 -0.04 2.97 2.81 1d6bA1 CYS 16 HB3 0.02 -0.06 0.09 -0.04 2.97 2.98 1d6bA1 ARG 17 H -0.01 0.40 0.14 -0.55 8.46 8.45 1d6bA1 ARG 17 HA -0.01 0.16 0.94 -0.75 4.34 4.67 1d6bA1 ARG 17 HB2 -0.03 0.08 -0.12 -0.04 1.90 1.79 1d6bA1 ARG 17 HB3 -0.03 0.05 0.02 -0.04 1.80 1.79 1d6bA1 ARG 17 HG2 -0.02 -0.07 -0.04 -0.04 1.67 1.51 1d6bA1 ARG 17 HG3 -0.03 -0.00 -0.08 -0.04 1.67 1.52 1d6bA1 ARG 17 HD2 -0.04 -0.07 -0.15 -0.04 3.22 2.92 1d6bA1 ARG 17 HD3 -0.07 0.23 0.04 -0.04 3.22 3.39 1d6bA1 ASP 18 H -0.01 0.15 0.13 -0.55 8.40 8.12 1d6bA1 ASP 18 HA -0.01 0.04 0.38 -0.75 4.63 4.29 1d6bA1 ASP 18 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 1d6bA1 ASP 18 HB3 -0.01 -0.07 -0.09 -0.04 2.70 2.49 1d6bA1 LYS 19 H -0.01 0.43 0.35 -0.55 8.42 8.64 1d6bA1 LYS 19 HA -0.02 0.05 0.36 -0.75 4.32 3.96 1d6bA1 LYS 19 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 1d6bA1 LYS 19 HB3 -0.01 0.31 0.08 -0.04 1.79 2.13 1d6bA1 LYS 19 HG2 -0.01 -0.30 0.12 -0.04 1.46 1.23 1d6bA1 LYS 19 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.30 1d6bA1 LYS 19 HD2 -0.01 0.04 0.17 -0.04 1.69 1.85 1d6bA1 LYS 19 HD3 -0.00 -0.08 0.09 -0.04 1.68 1.65 1d6bA1 LYS 19 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1d6bA1 LYS 19 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1d6bA1 SER 20 H -0.01 0.01 -0.39 -0.55 8.46 7.52 1d6bA1 SER 20 HA -0.01 0.21 0.58 -0.75 4.49 4.51 1d6bA1 SER 20 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.88 1d6bA1 SER 20 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1d6bA1 GLU 21 H -0.02 0.66 -0.74 -0.55 8.60 7.96 1d6bA1 GLU 21 HA -0.02 -0.06 0.42 -0.75 4.29 3.88 1d6bA1 GLU 21 HB2 -0.02 -0.18 -0.06 -0.04 2.09 1.79 1d6bA1 GLU 21 HB3 -0.02 0.35 -0.08 -0.04 1.99 2.20 1d6bA1 GLU 21 HG2 -0.03 0.04 -0.56 -0.04 2.34 1.74 1d6bA1 GLU 21 HG3 -0.03 -0.68 -0.70 -0.04 2.34 0.89 1d6bA1 ARG 22 H -0.02 0.16 0.19 -0.55 8.46 8.24 1d6bA1 ARG 22 HA -0.02 0.15 0.43 -0.75 4.34 4.15 1d6bA1 ARG 22 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.96 1d6bA1 ARG 22 HB3 -0.02 0.00 0.06 -0.04 1.80 1.81 1d6bA1 ARG 22 HG2 -0.02 0.05 0.03 -0.04 1.67 1.69 1d6bA1 ARG 22 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 1d6bA1 ARG 22 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1d6bA1 ARG 22 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 1d6bA1 ASN 23 H -0.03 -0.04 -0.76 -0.55 8.53 7.15 1d6bA1 ASN 23 HA -0.03 0.23 0.74 -0.75 4.76 4.94 1d6bA1 ASN 23 HB2 -0.04 -0.03 -0.15 -0.04 2.88 2.62 1d6bA1 ASN 23 HB3 -0.05 -0.03 0.14 -0.04 2.79 2.81 1d6bA1 ASN 23 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.91 1d6bA1 ASN 23 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1d6bA1 CYS 24 H -0.03 0.33 -0.23 -0.55 8.50 8.02 1d6bA1 CYS 24 HA -0.05 0.11 0.84 -0.75 4.58 4.73 1d6bA1 CYS 24 HB2 -0.03 -0.05 -0.21 -0.04 2.97 2.63 1d6bA1 CYS 24 HB3 -0.03 0.13 0.02 -0.04 2.97 3.04 1d6bA1 LYS 25 H -0.04 0.14 0.01 -0.55 8.42 7.97 1d6bA1 LYS 25 HA -0.03 0.21 0.62 -0.75 4.32 4.37 1d6bA1 LYS 25 HB2 -0.02 -0.21 0.22 -0.04 1.87 1.82 1d6bA1 LYS 25 HB3 -0.02 0.11 0.04 -0.04 1.79 1.88 1d6bA1 LYS 25 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.44 1d6bA1 LYS 25 HG3 -0.03 0.02 -0.13 -0.04 1.46 1.29 1d6bA1 LYS 25 HD2 -0.04 -0.09 0.05 -0.04 1.69 1.57 1d6bA1 LYS 25 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 1d6bA1 LYS 25 HE2 -0.08 0.05 -0.06 -0.04 2.99 2.86 1d6bA1 LYS 25 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 1d6bA1 PRO 26 HA -0.06 0.02 0.27 -0.51 4.44 4.16 1d6bA1 PRO 26 HB2 -0.08 -0.02 0.15 -0.04 2.28 2.29 1d6bA1 PRO 26 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 1d6bA1 PRO 26 HG2 -0.05 0.01 0.11 -0.04 2.03 2.05 1d6bA1 PRO 26 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 1d6bA1 PRO 26 HD2 -0.04 0.01 0.27 -0.04 3.68 3.88 1d6bA1 PRO 26 HD3 -0.04 0.77 0.44 -0.04 3.65 4.77 1d6bA1 MET 27 H -0.06 0.43 0.32 -0.55 8.47 8.62 1d6bA1 MET 27 HA -0.08 0.08 0.86 -0.75 4.52 4.63 1d6bA1 MET 27 HB2 -0.01 -0.29 -0.15 -0.04 2.15 1.66 1d6bA1 MET 27 HB3 -0.01 0.05 0.00 -0.04 2.03 2.03 1d6bA1 MET 27 HG2 0.02 -0.05 -0.31 -0.04 2.63 2.24 1d6bA1 MET 27 HG3 0.02 0.08 -0.14 -0.04 2.56 2.49 1d6bA1 MET 27 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 1d6bA1 ALA 28 H -0.25 0.17 -0.04 -0.55 8.40 7.73 1d6bA1 ALA 28 HA -0.44 -0.01 0.26 -0.75 4.34 3.39 1d6bA1 ALA 28 HB3 -1.23 0.01 0.05 -0.04 1.41 0.21 1d6bA1 TRP 29 H -0.77 0.04 0.11 -0.55 7.97 6.81 1d6bA1 TRP 29 HA 0.02 -0.07 0.34 -0.75 4.62 4.16 1d6bA1 TRP 29 HB2 0.00 0.14 0.09 -0.04 3.23 3.43 1d6bA1 TRP 29 HB3 0.06 -0.00 0.05 -0.04 3.23 3.29 1d6bA1 TRP 29 HD1 -0.08 0.08 -0.17 -0.04 7.22 7.01 1d6bA1 TRP 29 HE1 -0.03 0.01 -0.05 -0.04 10.20 10.09 1d6bA1 TRP 29 HE3 0.00 0.00 0.06 -0.04 7.59 7.61 1d6bA1 TRP 29 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 1d6bA1 TRP 29 HZ3 0.00 0.03 0.01 -0.04 7.13 7.13 1d6bA1 TRP 29 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.16 1d6bA1 THR 30 H 0.11 -0.02 -0.03 -0.55 8.28 7.80 1d6bA1 THR 30 HA 0.11 -0.12 0.54 -0.75 4.39 4.16 1d6bA1 THR 30 HB 0.21 0.09 0.36 -0.04 4.32 4.94 1d6bA1 THR 30 HG23 0.08 -0.12 -0.63 -0.04 1.22 0.51 1d6bA1 TYR 31 H 0.30 0.15 -0.41 -0.55 8.29 7.77 1d6bA1 TYR 31 HA -0.06 0.29 0.88 -0.75 4.56 4.92 1d6bA1 TYR 31 HB2 -0.04 0.07 0.10 -0.04 3.06 3.15 1d6bA1 TYR 31 HB3 -0.05 -0.17 -0.13 -0.04 2.98 2.59 1d6bA1 TYR 31 HD2 -0.10 -0.07 -0.29 -0.04 7.15 6.65 1d6bA1 TYR 31 HE2 -0.14 -0.08 -0.05 -0.04 6.85 6.54 1d6bA1 CYS 32 H -0.05 0.22 0.10 -0.55 8.50 8.22 1d6bA1 CYS 32 HA -0.22 0.13 0.90 -0.75 4.58 4.63 1d6bA1 CYS 32 HB2 -0.04 0.17 -0.10 -0.04 2.97 2.97 1d6bA1 CYS 32 HB3 -0.03 -0.22 0.02 -0.04 2.97 2.70 1d6bA1 GLU 33 H -0.01 0.13 0.13 -0.55 8.60 8.31 1d6bA1 GLU 33 HA -0.02 0.20 0.67 -0.75 4.29 4.39 1d6bA1 GLU 33 HB2 0.03 0.03 -0.03 -0.04 2.09 2.08 1d6bA1 GLU 33 HB3 0.07 0.06 0.08 -0.04 1.99 2.16 1d6bA1 GLU 33 HG2 0.25 0.02 0.00 -0.04 2.34 2.58 1d6bA1 GLU 33 HG3 0.10 -0.12 0.15 -0.04 2.34 2.43 1d6bA1 ASN 34 H -0.00 -0.00 -0.03 -0.55 8.53 7.95 1d6bA1 ASN 34 HA 0.02 0.21 0.79 -0.75 4.76 5.02 1d6bA1 ASN 34 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 1d6bA1 ASN 34 HB3 0.00 -0.16 0.15 -0.04 2.79 2.74 1d6bA1 ASN 34 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1d6bA1 ASN 34 HD22 0.00 0.06 -0.02 -0.04 7.74 7.75 1d6bA1 ARG 35 H 0.02 0.26 0.14 -0.55 8.46 8.33 1d6bA1 ARG 35 HA 0.02 0.14 0.35 -0.75 4.34 4.09 1d6bA1 ARG 35 HB2 0.03 0.00 0.15 -0.04 1.90 2.04 1d6bA1 ARG 35 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 1d6bA1 ARG 35 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 1d6bA1 ARG 35 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 1d6bA1 ARG 35 HD2 0.02 0.01 0.10 -0.04 3.22 3.30 1d6bA1 ARG 35 HD3 0.03 0.01 0.04 -0.04 3.22 3.26 1d6bA1 ASN 36 H 0.01 -0.20 -1.26 -0.55 8.53 6.53 1d6bA1 ASN 36 HA -0.00 0.25 0.82 -0.75 4.76 5.07 1d6bA1 ASN 36 HB2 0.00 0.02 -0.18 -0.04 2.88 2.68 1d6bA1 ASN 36 HB3 0.00 -0.04 -0.09 -0.04 2.79 2.63 1d6bA1 ASN 36 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 1d6bA1 ASN 36 HD22 -0.00 -0.00 0.06 -0.04 7.74 7.75 1d6bA1 GLN 37 H 0.00 0.21 0.00 -0.55 8.47 8.13 1d6bA1 GLN 37 HA -0.01 0.07 0.73 -0.75 4.36 4.41 1d6bA1 GLN 37 HB2 0.00 -0.12 0.03 -0.04 2.15 2.02 1d6bA1 GLN 37 HB3 0.00 -0.02 -0.09 -0.04 2.02 1.88 1d6bA1 GLN 37 HG2 0.00 0.02 -0.50 -0.04 2.40 1.88 1d6bA1 GLN 37 HG3 0.00 -0.05 -0.23 -0.04 2.39 2.07 1d6bA1 GLN 37 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 1d6bA1 GLN 37 HE22 0.01 -0.05 0.05 -0.04 7.69 7.66 1d6bA1 LYS 38 H -0.01 0.52 0.07 -0.55 8.42 8.44 1d6bA1 LYS 38 HA -0.02 0.17 0.85 -0.75 4.32 4.57 1d6bA1 LYS 38 HB2 -0.02 -0.06 -0.16 -0.04 1.87 1.59 1d6bA1 LYS 38 HB3 -0.03 0.03 0.01 -0.04 1.79 1.76 1d6bA1 LYS 38 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 1d6bA1 LYS 38 HG3 -0.02 -0.15 -0.12 -0.04 1.46 1.13 1d6bA1 LYS 38 HD2 -0.02 0.33 -0.64 -0.04 1.69 1.32 1d6bA1 LYS 38 HD3 -0.02 -0.21 -0.14 -0.04 1.68 1.27 1d6bA1 LYS 38 HE2 -0.02 0.05 0.14 -0.04 2.99 3.11 1d6bA1 LYS 38 HE3 -0.02 -0.37 -0.15 -0.04 2.99 2.41 1d6bA1 CYS 39 H -0.02 0.19 0.08 -0.55 8.50 8.21 1d6bA1 CYS 39 HA 0.00 0.41 1.09 -0.75 4.58 5.33 1d6bA1 CYS 39 HB2 -0.02 -0.19 -0.24 -0.04 2.97 2.48 1d6bA1 CYS 39 HB3 -0.01 0.11 0.07 -0.04 2.97 3.09 1d6bA1 CYS 40 H 0.01 0.39 0.12 -0.55 8.50 8.46 1d6bA1 CYS 40 HA -0.02 0.23 0.89 -0.75 4.58 4.93 1d6bA1 CYS 40 HB2 -0.02 -0.05 -0.12 -0.04 2.97 2.74 1d6bA1 CYS 40 HB3 -0.02 -0.11 0.05 -0.04 2.97 2.85 1d6bA1 GLU 41 H 0.00 0.36 0.17 -0.55 8.60 8.58 1d6bA1 GLU 41 HA 0.05 0.13 0.39 -0.75 4.29 4.10 1d6bA1 GLU 41 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 1d6bA1 GLU 41 HB3 0.08 -0.00 0.07 -0.04 1.99 2.10 1d6bA1 GLU 41 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 1d6bA1 GLU 41 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1d6bA1 TYR 42 H 0.07 0.14 -0.07 -0.55 8.29 7.88 1d6bA1 TYR 42 HA 0.02 0.28 0.48 -0.75 4.56 4.58 1d6bA1 TYR 42 HB2 0.02 0.16 -0.08 -0.04 3.06 3.11 1d6bA1 TYR 42 HB3 0.01 -0.04 -0.06 -0.04 2.98 2.85 1d6bA1 TYR 42 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1d6bA1 TYR 42 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80