============================================================================= 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 6.480 9.606 -9.767 -99.200 -91.000 PHE 4 1.000 6.864 -0.646 -7.384 -99.200 -91.000 TRP 10 1.040 -5.682 2.168 5.226 -99.200 -91.000 TRP6 10 1.020 -5.271 4.413 4.651 -99.200 -91.000 HIS 12 0.900 -9.642 -0.117 -3.751 -99.200 -91.000 TRP 29 1.040 -3.451 -1.935 -9.217 -99.200 -91.000 TRP6 29 1.020 -1.611 -0.591 -9.828 -99.200 -91.000 TYR 31 0.840 -0.282 1.924 2.057 -99.200 -91.000 TYR 42 0.840 -14.007 -13.327 2.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA4 ILE 1 HA 0.03 0.03 0.15 -0.75 4.18 3.63 1d6bA4 ILE 1 HB 0.05 -0.21 0.15 -0.04 1.89 1.84 1d6bA4 ILE 1 HG12 0.04 0.05 0.04 -0.04 1.49 1.57 1d6bA4 ILE 1 HG13 0.09 -0.01 0.04 -0.04 1.21 1.30 1d6bA4 ILE 1 HG23 -0.11 0.07 0.02 -0.04 0.93 0.87 1d6bA4 ILE 1 HD13 0.09 0.01 0.01 -0.04 0.88 0.96 1d6bA4 MET 2 H -0.13 0.11 0.05 -0.55 8.47 7.96 1d6bA4 MET 2 HA 0.04 0.21 0.73 -0.75 4.52 4.74 1d6bA4 MET 2 HB2 -0.09 0.00 -0.17 -0.04 2.15 1.85 1d6bA4 MET 2 HB3 -0.21 -0.00 0.09 -0.04 2.03 1.86 1d6bA4 MET 2 HG2 -0.08 -0.02 0.07 -0.04 2.63 2.56 1d6bA4 MET 2 HG3 -0.05 0.01 0.12 -0.04 2.56 2.60 1d6bA4 MET 2 HE3 -0.02 0.06 -0.11 -0.04 2.10 1.99 1d6bA4 PHE 3 H 0.19 0.03 0.00 -0.55 8.34 8.01 1d6bA4 PHE 3 HA 0.09 0.24 0.93 -0.75 4.62 5.13 1d6bA4 PHE 3 HB2 0.09 -0.08 0.06 -0.04 3.15 3.18 1d6bA4 PHE 3 HB3 0.08 0.10 -0.11 -0.04 3.06 3.10 1d6bA4 PHE 3 HD2 0.05 0.04 0.05 -0.04 7.28 7.37 1d6bA4 PHE 3 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 1d6bA4 PHE 3 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1d6bA4 PHE 4 H 0.37 -0.06 -0.00 -0.55 8.34 8.09 1d6bA4 PHE 4 HA 0.10 -0.07 0.34 -0.75 4.62 4.24 1d6bA4 PHE 4 HB2 0.08 0.06 -0.56 -0.04 3.15 2.69 1d6bA4 PHE 4 HB3 0.07 0.04 0.14 -0.04 3.06 3.27 1d6bA4 PHE 4 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 1d6bA4 PHE 4 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 1d6bA4 PHE 4 HZ -0.05 0.00 -0.01 -0.04 7.32 7.22 1d6bA4 GLU 5 H -0.04 0.05 -0.04 -0.55 8.60 8.02 1d6bA4 GLU 5 HA 0.01 -0.01 0.32 -0.75 4.29 3.86 1d6bA4 GLU 5 HB2 0.08 0.44 -0.01 -0.04 2.09 2.56 1d6bA4 GLU 5 HB3 0.04 -0.06 0.00 -0.04 1.99 1.93 1d6bA4 GLU 5 HG2 -0.04 0.08 -0.09 -0.04 2.34 2.25 1d6bA4 GLU 5 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 1d6bA4 MET 6 H -0.11 0.08 0.04 -0.55 8.47 7.93 1d6bA4 MET 6 HA 0.16 0.07 0.30 -0.75 4.52 4.29 1d6bA4 MET 6 HB2 -0.18 0.14 0.02 -0.04 2.15 2.09 1d6bA4 MET 6 HB3 -0.07 -0.09 0.15 -0.04 2.03 1.98 1d6bA4 MET 6 HG2 -0.20 0.19 0.03 -0.04 2.63 2.61 1d6bA4 MET 6 HG3 -0.13 -0.09 0.19 -0.04 2.56 2.49 1d6bA4 MET 6 HE3 -0.69 0.03 0.03 -0.04 2.10 1.43 1d6bA4 GLN 7 H -0.21 -0.02 -0.11 -0.55 8.47 7.58 1d6bA4 GLN 7 HA -0.36 0.31 0.79 -0.75 4.36 4.34 1d6bA4 GLN 7 HB2 -0.06 0.18 -0.09 -0.04 2.15 2.14 1d6bA4 GLN 7 HB3 -0.25 -0.26 0.14 -0.04 2.02 1.61 1d6bA4 GLN 7 HG2 -0.13 0.16 -0.15 -0.04 2.40 2.24 1d6bA4 GLN 7 HG3 -0.03 0.00 -0.22 -0.04 2.39 2.11 1d6bA4 GLN 7 HE21 0.02 0.06 -0.06 -0.04 6.97 6.94 1d6bA4 GLN 7 HE22 -0.25 0.04 -0.02 -0.04 7.69 7.42 1d6bA4 ALA 8 H -0.51 0.27 0.06 -0.55 8.40 7.66 1d6bA4 ALA 8 HA -0.60 0.25 1.00 -0.75 4.34 4.23 1d6bA4 ALA 8 HB3 -2.71 -0.02 0.11 -0.04 1.41 -1.25 1d6bA4 CYS 9 H -0.11 0.68 0.22 -0.55 8.50 8.75 1d6bA4 CYS 9 HA -0.04 0.13 0.24 -0.75 4.58 4.16 1d6bA4 CYS 9 HB2 0.10 0.45 0.07 -0.04 2.97 3.56 1d6bA4 CYS 9 HB3 0.20 -0.13 -0.04 -0.04 2.97 2.96 1d6bA4 TRP 10 H -0.98 -0.11 -1.12 -0.55 7.97 5.21 1d6bA4 TRP 10 HA 0.07 0.12 0.67 -0.75 4.62 4.72 1d6bA4 TRP 10 HB2 0.05 0.07 -0.02 -0.04 3.23 3.29 1d6bA4 TRP 10 HB3 0.05 0.04 0.05 -0.04 3.23 3.33 1d6bA4 TRP 10 HD1 0.08 -0.01 -0.10 -0.04 7.22 7.15 1d6bA4 TRP 10 HE1 0.09 0.05 -0.14 -0.04 10.20 10.16 1d6bA4 TRP 10 HE3 0.05 0.06 0.02 -0.04 7.59 7.68 1d6bA4 TRP 10 HZ2 0.21 0.06 -0.04 -0.04 7.44 7.63 1d6bA4 TRP 10 HZ3 0.05 0.04 0.02 -0.04 7.13 7.20 1d6bA4 TRP 10 HH2 0.12 0.04 -0.02 -0.04 7.19 7.29 1d6bA4 SER 11 H -0.31 0.04 0.15 -0.55 8.46 7.79 1d6bA4 SER 11 HA 0.11 0.05 0.35 -0.75 4.49 4.25 1d6bA4 SER 11 HB2 -0.41 -0.11 0.23 -0.04 3.95 3.62 1d6bA4 SER 11 HB3 -0.18 0.04 0.15 -0.04 3.93 3.89 1d6bA4 HIS 12 H 0.07 -0.12 -1.81 -0.55 8.41 6.01 1d6bA4 HIS 12 HA -0.02 0.15 0.85 -0.75 4.63 4.85 1d6bA4 HIS 12 HB2 -0.09 -0.10 -0.29 -0.04 3.26 2.74 1d6bA4 HIS 12 HB3 -0.02 0.07 -0.22 -0.04 3.20 2.99 1d6bA4 HIS 12 HD2 -0.08 -0.07 -0.08 -0.04 6.97 6.69 1d6bA4 HIS 12 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.64 1d6bA4 SER 13 H 0.14 0.06 0.16 -0.55 8.46 8.27 1d6bA4 SER 13 HA 0.12 -0.05 0.50 -0.75 4.49 4.31 1d6bA4 SER 13 HB2 0.09 -0.09 -0.03 -0.04 3.95 3.87 1d6bA4 SER 13 HB3 0.10 0.52 0.78 -0.04 3.93 5.29 1d6bA4 GLY 14 H 0.11 0.27 0.29 -0.55 8.43 8.55 1d6bA4 GLY 14 HA2 0.06 0.36 0.96 -0.51 4.01 4.88 1d6bA4 GLY 14 HA3 0.05 0.03 0.42 -0.51 4.01 4.01 1d6bA4 VAL 15 H 0.04 0.50 0.20 -0.55 8.24 8.42 1d6bA4 VAL 15 HA 0.04 0.21 0.84 -0.75 4.13 4.48 1d6bA4 VAL 15 HB -0.02 -0.07 -0.12 -0.04 2.12 1.86 1d6bA4 VAL 15 HG13 -0.03 0.02 0.05 -0.04 0.97 0.96 1d6bA4 VAL 15 HG23 -0.02 0.03 -0.41 -0.04 0.95 0.52 1d6bA4 CYS 16 H 0.01 0.22 0.12 -0.55 8.50 8.31 1d6bA4 CYS 16 HA 0.03 0.61 1.06 -0.75 4.58 5.52 1d6bA4 CYS 16 HB2 0.04 -0.03 0.10 -0.04 2.97 3.03 1d6bA4 CYS 16 HB3 0.03 -0.03 0.01 -0.04 2.97 2.94 1d6bA4 ARG 17 H 0.01 0.39 0.12 -0.55 8.46 8.42 1d6bA4 ARG 17 HA -0.01 0.23 0.92 -0.75 4.34 4.73 1d6bA4 ARG 17 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1d6bA4 ARG 17 HB3 -0.02 0.07 0.03 -0.04 1.80 1.84 1d6bA4 ARG 17 HG2 -0.01 -0.09 -0.18 -0.04 1.67 1.35 1d6bA4 ARG 17 HG3 -0.01 0.08 -0.19 -0.04 1.67 1.50 1d6bA4 ARG 17 HD2 -0.02 -0.08 -0.11 -0.04 3.22 2.96 1d6bA4 ARG 17 HD3 -0.03 0.11 -0.04 -0.04 3.22 3.22 1d6bA4 ASP 18 H -0.01 0.15 0.14 -0.55 8.40 8.13 1d6bA4 ASP 18 HA -0.00 0.10 0.47 -0.75 4.63 4.44 1d6bA4 ASP 18 HB2 -0.00 0.09 0.13 -0.04 2.71 2.88 1d6bA4 ASP 18 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.77 1d6bA4 LYS 19 H 0.00 0.33 0.36 -0.55 8.42 8.55 1d6bA4 LYS 19 HA 0.00 0.00 0.30 -0.75 4.32 3.87 1d6bA4 LYS 19 HB2 0.01 -0.05 -0.12 -0.04 1.87 1.67 1d6bA4 LYS 19 HB3 0.00 0.51 0.32 -0.04 1.79 2.58 1d6bA4 LYS 19 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1d6bA4 LYS 19 HG3 0.00 0.04 -0.73 -0.04 1.46 0.73 1d6bA4 LYS 19 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 1d6bA4 LYS 19 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1d6bA4 LYS 19 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1d6bA4 LYS 19 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1d6bA4 SER 20 H -0.00 -0.04 -0.53 -0.55 8.46 7.35 1d6bA4 SER 20 HA -0.00 0.27 0.76 -0.75 4.49 4.77 1d6bA4 SER 20 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 1d6bA4 SER 20 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1d6bA4 GLU 21 H -0.00 0.72 -0.37 -0.55 8.60 8.40 1d6bA4 GLU 21 HA -0.00 -0.04 0.41 -0.75 4.29 3.90 1d6bA4 GLU 21 HB2 -0.01 -0.14 0.10 -0.04 2.09 1.99 1d6bA4 GLU 21 HB3 -0.01 0.26 0.06 -0.04 1.99 2.26 1d6bA4 GLU 21 HG2 -0.01 0.03 -0.46 -0.04 2.34 1.87 1d6bA4 GLU 21 HG3 -0.01 -0.73 -0.56 -0.04 2.34 1.00 1d6bA4 ARG 22 H -0.00 0.14 0.21 -0.55 8.46 8.26 1d6bA4 ARG 22 HA -0.00 0.17 0.50 -0.75 4.34 4.26 1d6bA4 ARG 22 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 1d6bA4 ARG 22 HB3 -0.00 0.00 0.10 -0.04 1.80 1.86 1d6bA4 ARG 22 HG2 -0.00 0.07 0.01 -0.04 1.67 1.71 1d6bA4 ARG 22 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 1d6bA4 ARG 22 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 1d6bA4 ARG 22 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1d6bA4 ASN 23 H -0.01 -0.04 -0.68 -0.55 8.53 7.26 1d6bA4 ASN 23 HA 0.00 0.23 0.71 -0.75 4.76 4.94 1d6bA4 ASN 23 HB2 -0.00 -0.00 -0.18 -0.04 2.88 2.65 1d6bA4 ASN 23 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.84 1d6bA4 ASN 23 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 1d6bA4 ASN 23 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1d6bA4 CYS 24 H -0.00 0.34 -0.19 -0.55 8.50 8.10 1d6bA4 CYS 24 HA -0.01 0.12 0.78 -0.75 4.58 4.71 1d6bA4 CYS 24 HB2 -0.01 -0.04 -0.19 -0.04 2.97 2.69 1d6bA4 CYS 24 HB3 -0.01 0.15 -0.08 -0.04 2.97 2.98 1d6bA4 LYS 25 H 0.00 0.13 0.04 -0.55 8.42 8.04 1d6bA4 LYS 25 HA 0.01 0.17 0.42 -0.75 4.32 4.16 1d6bA4 LYS 25 HB2 0.04 -0.00 0.19 -0.04 1.87 2.05 1d6bA4 LYS 25 HB3 0.03 -0.16 0.16 -0.04 1.79 1.78 1d6bA4 LYS 25 HG2 0.02 0.10 -0.01 -0.04 1.46 1.54 1d6bA4 LYS 25 HG3 0.03 0.02 0.01 -0.04 1.46 1.49 1d6bA4 LYS 25 HD2 0.09 -0.10 0.03 -0.04 1.69 1.68 1d6bA4 LYS 25 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 1d6bA4 LYS 25 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1d6bA4 LYS 25 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1d6bA4 PRO 26 HA -0.03 0.03 0.31 -0.51 4.44 4.25 1d6bA4 PRO 26 HB2 -0.05 -0.04 0.09 -0.04 2.28 2.24 1d6bA4 PRO 26 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1d6bA4 PRO 26 HG2 -0.02 -0.01 0.15 -0.04 2.03 2.10 1d6bA4 PRO 26 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 1d6bA4 PRO 26 HD2 -0.00 -0.04 0.28 -0.04 3.68 3.88 1d6bA4 PRO 26 HD3 -0.01 0.48 0.39 -0.04 3.65 4.47 1d6bA4 MET 27 H -0.03 0.46 0.29 -0.55 8.47 8.63 1d6bA4 MET 27 HA -0.04 0.08 0.78 -0.75 4.52 4.59 1d6bA4 MET 27 HB2 -0.02 -0.11 -0.31 -0.04 2.15 1.67 1d6bA4 MET 27 HB3 -0.02 0.19 -0.26 -0.04 2.03 1.90 1d6bA4 MET 27 HG2 -0.05 -0.03 -0.16 -0.04 2.63 2.35 1d6bA4 MET 27 HG3 -0.06 0.04 0.03 -0.04 2.56 2.53 1d6bA4 MET 27 HE3 -0.04 -0.04 -0.06 -0.04 2.10 1.92 1d6bA4 ALA 28 H -0.09 0.19 -0.17 -0.55 8.40 7.78 1d6bA4 ALA 28 HA -0.21 0.02 0.25 -0.75 4.34 3.65 1d6bA4 ALA 28 HB3 -0.44 0.01 0.09 -0.04 1.41 1.03 1d6bA4 TRP 29 H -0.69 0.06 0.11 -0.55 7.97 6.90 1d6bA4 TRP 29 HA -0.13 -0.09 0.37 -0.75 4.62 4.02 1d6bA4 TRP 29 HB2 -0.12 0.14 -0.16 -0.04 3.23 3.05 1d6bA4 TRP 29 HB3 -0.07 0.00 0.10 -0.04 3.23 3.22 1d6bA4 TRP 29 HD1 -0.07 0.04 -0.12 -0.04 7.22 7.04 1d6bA4 TRP 29 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 1d6bA4 TRP 29 HE3 -0.11 -0.05 0.02 -0.04 7.59 7.41 1d6bA4 TRP 29 HZ2 -0.03 0.02 0.00 -0.04 7.44 7.39 1d6bA4 TRP 29 HZ3 -0.10 -0.03 -0.04 -0.04 7.13 6.93 1d6bA4 TRP 29 HH2 -0.04 0.06 -0.00 -0.04 7.19 7.17 1d6bA4 THR 30 H -0.07 0.05 -0.06 -0.55 8.28 7.65 1d6bA4 THR 30 HA -0.21 -0.37 0.23 -0.75 4.39 3.29 1d6bA4 THR 30 HB -0.04 0.05 0.24 -0.04 4.32 4.53 1d6bA4 THR 30 HG23 -0.07 0.01 -0.39 -0.04 1.22 0.72 1d6bA4 TYR 31 H -0.20 0.32 0.07 -0.55 8.29 7.93 1d6bA4 TYR 31 HA -0.03 0.22 0.93 -0.75 4.56 4.93 1d6bA4 TYR 31 HB2 0.01 0.02 0.15 -0.04 3.06 3.20 1d6bA4 TYR 31 HB3 -0.02 -0.06 -0.04 -0.04 2.98 2.82 1d6bA4 TYR 31 HD2 -0.03 -0.19 -0.06 -0.04 7.15 6.84 1d6bA4 TYR 31 HE2 -0.09 -0.13 -0.03 -0.04 6.85 6.56 1d6bA4 CYS 32 H 0.11 0.21 0.12 -0.55 8.50 8.39 1d6bA4 CYS 32 HA 0.18 0.13 0.76 -0.75 4.58 4.89 1d6bA4 CYS 32 HB2 0.05 0.39 -0.06 -0.04 2.97 3.30 1d6bA4 CYS 32 HB3 0.05 -0.24 0.00 -0.04 2.97 2.75 1d6bA4 GLU 33 H 0.12 0.12 0.10 -0.55 8.60 8.39 1d6bA4 GLU 33 HA 0.03 0.14 0.48 -0.75 4.29 4.20 1d6bA4 GLU 33 HB2 0.08 -0.01 0.11 -0.04 2.09 2.22 1d6bA4 GLU 33 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 1d6bA4 GLU 33 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.24 1d6bA4 GLU 33 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 1d6bA4 ASN 34 H 0.01 0.02 -0.02 -0.55 8.53 8.00 1d6bA4 ASN 34 HA -0.02 0.20 0.74 -0.75 4.76 4.92 1d6bA4 ASN 34 HB2 -0.00 0.05 0.08 -0.04 2.88 2.96 1d6bA4 ASN 34 HB3 0.00 -0.12 0.09 -0.04 2.79 2.72 1d6bA4 ASN 34 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 1d6bA4 ASN 34 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1d6bA4 ARG 35 H -0.02 0.23 0.14 -0.55 8.46 8.26 1d6bA4 ARG 35 HA -0.02 0.15 0.35 -0.75 4.34 4.07 1d6bA4 ARG 35 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.00 1d6bA4 ARG 35 HB3 -0.00 0.01 0.11 -0.04 1.80 1.88 1d6bA4 ARG 35 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 1d6bA4 ARG 35 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1d6bA4 ARG 35 HD2 0.02 0.01 0.11 -0.04 3.22 3.32 1d6bA4 ARG 35 HD3 0.02 0.01 0.04 -0.04 3.22 3.26 1d6bA4 ASN 36 H -0.00 -0.12 -1.36 -0.55 8.53 6.50 1d6bA4 ASN 36 HA 0.00 0.24 0.80 -0.75 4.76 5.05 1d6bA4 ASN 36 HB2 -0.00 0.00 -0.20 -0.04 2.88 2.64 1d6bA4 ASN 36 HB3 -0.00 -0.03 -0.08 -0.04 2.79 2.63 1d6bA4 ASN 36 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1d6bA4 ASN 36 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 1d6bA4 GLN 37 H 0.00 0.44 0.08 -0.55 8.47 8.45 1d6bA4 GLN 37 HA 0.01 0.14 1.01 -0.75 4.36 4.76 1d6bA4 GLN 37 HB2 0.01 -0.15 0.05 -0.04 2.15 2.01 1d6bA4 GLN 37 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.95 1d6bA4 GLN 37 HG2 0.01 0.49 -0.04 -0.04 2.40 2.82 1d6bA4 GLN 37 HG3 0.00 -0.09 -0.18 -0.04 2.39 2.09 1d6bA4 GLN 37 HE21 0.00 -0.14 -0.30 -0.04 6.97 6.49 1d6bA4 GLN 37 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1d6bA4 LYS 38 H 0.01 0.52 0.12 -0.55 8.42 8.52 1d6bA4 LYS 38 HA 0.02 0.18 0.79 -0.75 4.32 4.56 1d6bA4 LYS 38 HB2 0.00 -0.06 -0.19 -0.04 1.87 1.58 1d6bA4 LYS 38 HB3 -0.00 0.03 0.00 -0.04 1.79 1.78 1d6bA4 LYS 38 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 1d6bA4 LYS 38 HG3 0.00 -0.09 -0.19 -0.04 1.46 1.14 1d6bA4 LYS 38 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 1d6bA4 LYS 38 HD3 -0.00 0.51 0.15 -0.04 1.68 2.30 1d6bA4 LYS 38 HE2 -0.00 0.28 -0.05 -0.04 2.99 3.17 1d6bA4 LYS 38 HE3 -0.01 -0.13 -0.16 -0.04 2.99 2.66 1d6bA4 CYS 39 H 0.01 0.21 0.08 -0.55 8.50 8.25 1d6bA4 CYS 39 HA 0.03 0.44 1.05 -0.75 4.58 5.35 1d6bA4 CYS 39 HB2 0.06 -0.14 -0.33 -0.04 2.97 2.52 1d6bA4 CYS 39 HB3 0.01 0.15 0.02 -0.04 2.97 3.11 1d6bA4 CYS 40 H 0.01 0.30 -0.03 -0.55 8.50 8.23 1d6bA4 CYS 40 HA -0.00 0.42 0.75 -0.75 4.58 4.99 1d6bA4 CYS 40 HB2 -0.01 -0.07 -0.16 -0.04 2.97 2.69 1d6bA4 CYS 40 HB3 -0.02 -0.05 -0.14 -0.04 2.97 2.73 1d6bA4 GLU 41 H 0.02 0.25 0.17 -0.55 8.60 8.50 1d6bA4 GLU 41 HA 0.02 0.18 0.50 -0.75 4.29 4.24 1d6bA4 GLU 41 HB2 0.04 -0.06 0.13 -0.04 2.09 2.16 1d6bA4 GLU 41 HB3 0.08 0.02 -0.03 -0.04 1.99 2.02 1d6bA4 GLU 41 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 1d6bA4 GLU 41 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 1d6bA4 TYR 42 H 0.11 0.08 -0.02 -0.55 8.29 7.91 1d6bA4 TYR 42 HA 0.02 0.33 0.58 -0.75 4.56 4.74 1d6bA4 TYR 42 HB2 0.01 0.13 -0.05 -0.04 3.06 3.12 1d6bA4 TYR 42 HB3 0.01 -0.05 -0.05 -0.04 2.98 2.84 1d6bA4 TYR 42 HD2 0.01 0.01 0.01 -0.04 7.15 7.15 1d6bA4 TYR 42 HE2 0.01 0.00 0.00 -0.04 6.85 6.82