============================================================================= 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 7.767 7.875 -6.539 -99.200 -91.000 PHE 4 1.000 7.713 1.489 -0.595 -99.200 -91.000 TRP 10 1.040 -6.829 0.908 6.091 -99.200 -91.000 TRP6 10 1.020 -6.761 3.253 5.909 -99.200 -91.000 HIS 12 0.900 -8.526 -1.661 -3.911 -99.200 -91.000 TRP 29 1.040 -4.310 -0.799 -9.177 -99.200 -91.000 TRP6 29 1.020 -2.254 0.084 -9.921 -99.200 -91.000 TYR 31 0.840 -0.753 2.371 2.759 -99.200 -91.000 TYR 42 0.840 -12.369 -13.149 3.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA19 ILE 1 HA 0.05 -0.09 0.17 -0.75 4.18 3.55 1d6bA19 ILE 1 HB 0.05 -0.00 0.17 -0.04 1.89 2.07 1d6bA19 ILE 1 HG12 0.03 -0.00 0.06 -0.04 1.49 1.54 1d6bA19 ILE 1 HG13 0.05 -0.03 0.04 -0.04 1.21 1.22 1d6bA19 ILE 1 HG23 0.03 -0.01 0.04 -0.04 0.93 0.94 1d6bA19 ILE 1 HD13 0.09 0.03 -0.03 -0.04 0.88 0.93 1d6bA19 MET 2 H 0.01 0.07 0.04 -0.55 8.47 8.05 1d6bA19 MET 2 HA -0.16 -0.09 0.41 -0.75 4.52 3.93 1d6bA19 MET 2 HB2 0.03 0.22 -0.44 -0.04 2.15 1.92 1d6bA19 MET 2 HB3 0.06 -0.09 0.00 -0.04 2.03 1.96 1d6bA19 MET 2 HG2 -0.07 -0.09 0.06 -0.04 2.63 2.49 1d6bA19 MET 2 HG3 -0.04 0.02 -0.06 -0.04 2.56 2.44 1d6bA19 MET 2 HE3 0.06 -0.01 -0.07 -0.04 2.10 2.04 1d6bA19 PHE 3 H -0.05 0.04 0.17 -0.55 8.34 7.94 1d6bA19 PHE 3 HA 0.04 0.35 0.87 -0.75 4.62 5.12 1d6bA19 PHE 3 HB2 0.02 -0.02 0.01 -0.04 3.15 3.12 1d6bA19 PHE 3 HB3 0.07 0.04 0.07 -0.04 3.06 3.20 1d6bA19 PHE 3 HD2 -0.00 0.09 -0.91 -0.04 7.28 6.42 1d6bA19 PHE 3 HE2 -0.01 0.08 -0.09 -0.04 7.38 7.31 1d6bA19 PHE 3 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1d6bA19 PHE 4 H 0.20 -0.02 0.07 -0.55 8.34 8.03 1d6bA19 PHE 4 HA 0.02 0.16 0.51 -0.75 4.62 4.57 1d6bA19 PHE 4 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 1d6bA19 PHE 4 HB3 0.00 0.04 0.12 -0.04 3.06 3.18 1d6bA19 PHE 4 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 1d6bA19 PHE 4 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1d6bA19 PHE 4 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1d6bA19 GLU 5 H 0.10 0.10 -1.03 -0.55 8.60 7.22 1d6bA19 GLU 5 HA -0.41 0.12 0.73 -0.75 4.29 3.97 1d6bA19 GLU 5 HB2 -0.11 0.02 0.03 -0.04 2.09 1.99 1d6bA19 GLU 5 HB3 -0.04 -0.08 -0.09 -0.04 1.99 1.74 1d6bA19 GLU 5 HG2 0.07 -0.06 -0.23 -0.04 2.34 2.08 1d6bA19 GLU 5 HG3 -0.01 0.03 0.14 -0.04 2.34 2.46 1d6bA19 MET 6 H -0.41 0.17 -0.34 -0.55 8.47 7.34 1d6bA19 MET 6 HA -0.02 0.00 0.43 -0.75 4.52 4.17 1d6bA19 MET 6 HB2 -0.05 0.04 -0.13 -0.04 2.15 1.97 1d6bA19 MET 6 HB3 0.04 -0.18 0.04 -0.04 2.03 1.90 1d6bA19 MET 6 HG2 0.06 0.11 -0.11 -0.04 2.63 2.65 1d6bA19 MET 6 HG3 0.04 0.04 -0.05 -0.04 2.56 2.55 1d6bA19 MET 6 HE3 0.09 0.01 -0.07 -0.04 2.10 2.09 1d6bA19 GLN 7 H 0.04 0.03 -0.06 -0.55 8.47 7.93 1d6bA19 GLN 7 HA -0.05 0.19 0.80 -0.75 4.36 4.54 1d6bA19 GLN 7 HB2 0.09 0.05 -0.23 -0.04 2.15 2.02 1d6bA19 GLN 7 HB3 0.06 0.09 -0.21 -0.04 2.02 1.91 1d6bA19 GLN 7 HG2 0.01 0.07 -0.30 -0.04 2.40 2.14 1d6bA19 GLN 7 HG3 0.09 0.04 -0.13 -0.04 2.39 2.35 1d6bA19 GLN 7 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1d6bA19 GLN 7 HE22 -0.02 0.08 0.01 -0.04 7.69 7.72 1d6bA19 ALA 8 H -0.20 0.21 0.01 -0.55 8.40 7.88 1d6bA19 ALA 8 HA -0.78 0.11 0.34 -0.75 4.34 3.26 1d6bA19 ALA 8 HB3 -2.88 -0.02 0.11 -0.04 1.41 -1.41 1d6bA19 CYS 9 H -0.58 0.76 0.37 -0.55 8.50 8.51 1d6bA19 CYS 9 HA -0.13 0.14 0.26 -0.75 4.58 4.10 1d6bA19 CYS 9 HB2 -0.16 0.11 -0.09 -0.04 2.97 2.79 1d6bA19 CYS 9 HB3 -0.02 -0.13 -0.12 -0.04 2.97 2.66 1d6bA19 TRP 10 H -1.11 -0.08 -0.83 -0.55 7.97 5.40 1d6bA19 TRP 10 HA 0.03 0.16 0.49 -0.75 4.62 4.54 1d6bA19 TRP 10 HB2 0.03 0.05 -0.06 -0.04 3.23 3.20 1d6bA19 TRP 10 HB3 0.01 0.05 0.04 -0.04 3.23 3.28 1d6bA19 TRP 10 HD1 -0.05 0.02 -0.08 -0.04 7.22 7.07 1d6bA19 TRP 10 HE1 -0.13 -0.01 -0.05 -0.04 10.20 9.97 1d6bA19 TRP 10 HE3 0.04 0.07 -0.02 -0.04 7.59 7.64 1d6bA19 TRP 10 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.41 1d6bA19 TRP 10 HZ3 0.06 0.05 0.01 -0.04 7.13 7.21 1d6bA19 TRP 10 HH2 0.08 0.04 0.00 -0.04 7.19 7.27 1d6bA19 SER 11 H -0.35 0.11 0.02 -0.55 8.46 7.69 1d6bA19 SER 11 HA 0.16 0.02 0.36 -0.75 4.49 4.28 1d6bA19 SER 11 HB2 -0.30 -0.08 0.11 -0.04 3.95 3.63 1d6bA19 SER 11 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 1d6bA19 HIS 12 H 0.08 0.08 -1.55 -0.55 8.41 6.48 1d6bA19 HIS 12 HA 0.03 0.15 0.79 -0.75 4.63 4.84 1d6bA19 HIS 12 HB2 -0.03 -0.05 -0.25 -0.04 3.26 2.89 1d6bA19 HIS 12 HB3 0.00 0.03 -0.06 -0.04 3.20 3.12 1d6bA19 HIS 12 HD2 0.06 -0.11 0.00 -0.04 6.97 6.88 1d6bA19 HIS 12 HE1 0.11 -0.11 -0.00 -0.04 7.75 7.70 1d6bA19 SER 13 H 0.10 0.49 0.01 -0.55 8.46 8.52 1d6bA19 SER 13 HA 0.10 -0.02 0.42 -0.75 4.49 4.24 1d6bA19 SER 13 HB2 0.04 0.11 0.14 -0.04 3.95 4.20 1d6bA19 SER 13 HB3 0.06 -0.07 0.18 -0.04 3.93 4.06 1d6bA19 GLY 14 H 0.12 0.20 -0.02 -0.55 8.43 8.19 1d6bA19 GLY 14 HA2 0.10 0.45 0.94 -0.51 4.01 4.99 1d6bA19 GLY 14 HA3 0.08 -0.03 0.23 -0.51 4.01 3.79 1d6bA19 VAL 15 H 0.02 0.54 0.17 -0.55 8.24 8.42 1d6bA19 VAL 15 HA 0.04 0.14 0.75 -0.75 4.13 4.31 1d6bA19 VAL 15 HB -0.08 -0.16 -0.08 -0.04 2.12 1.76 1d6bA19 VAL 15 HG13 -0.08 0.01 0.01 -0.04 0.97 0.87 1d6bA19 VAL 15 HG23 -0.04 0.03 -0.40 -0.04 0.95 0.51 1d6bA19 CYS 16 H -0.01 0.22 0.10 -0.55 8.50 8.27 1d6bA19 CYS 16 HA -0.03 0.57 1.06 -0.75 4.58 5.43 1d6bA19 CYS 16 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 1d6bA19 CYS 16 HB3 -0.01 -0.06 -0.05 -0.04 2.97 2.81 1d6bA19 ARG 17 H -0.04 0.50 0.22 -0.55 8.46 8.59 1d6bA19 ARG 17 HA -0.03 0.21 0.93 -0.75 4.34 4.69 1d6bA19 ARG 17 HB2 -0.04 0.02 0.01 -0.04 1.90 1.85 1d6bA19 ARG 17 HB3 -0.05 0.02 0.11 -0.04 1.80 1.83 1d6bA19 ARG 17 HG2 -0.06 -0.09 -0.22 -0.04 1.67 1.27 1d6bA19 ARG 17 HG3 -0.07 0.01 -0.17 -0.04 1.67 1.40 1d6bA19 ARG 17 HD2 -0.10 -0.02 -0.26 -0.04 3.22 2.80 1d6bA19 ARG 17 HD3 -0.15 0.09 -0.11 -0.04 3.22 3.02 1d6bA19 ASP 18 H -0.03 0.13 0.17 -0.55 8.40 8.12 1d6bA19 ASP 18 HA -0.02 0.10 0.41 -0.75 4.63 4.37 1d6bA19 ASP 18 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 1d6bA19 ASP 18 HB3 -0.02 -0.13 -0.04 -0.04 2.70 2.48 1d6bA19 LYS 19 H -0.02 0.29 0.34 -0.55 8.42 8.48 1d6bA19 LYS 19 HA -0.03 -0.00 0.41 -0.75 4.32 3.94 1d6bA19 LYS 19 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.83 1d6bA19 LYS 19 HB3 -0.02 0.21 0.34 -0.04 1.79 2.28 1d6bA19 LYS 19 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.38 1d6bA19 LYS 19 HG3 -0.01 -0.01 -0.49 -0.04 1.46 0.90 1d6bA19 LYS 19 HD2 -0.02 0.01 0.09 -0.04 1.69 1.73 1d6bA19 LYS 19 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1d6bA19 LYS 19 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1d6bA19 LYS 19 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1d6bA19 SER 20 H -0.02 -0.16 -0.93 -0.55 8.46 6.81 1d6bA19 SER 20 HA -0.02 0.28 0.84 -0.75 4.49 4.84 1d6bA19 SER 20 HB2 -0.01 -0.07 -0.08 -0.04 3.95 3.74 1d6bA19 SER 20 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.85 1d6bA19 GLU 21 H -0.02 0.77 -0.14 -0.55 8.60 8.66 1d6bA19 GLU 21 HA -0.02 -0.06 0.34 -0.75 4.29 3.80 1d6bA19 GLU 21 HB2 -0.03 0.18 0.01 -0.04 2.09 2.21 1d6bA19 GLU 21 HB3 -0.03 -0.00 -0.13 -0.04 1.99 1.79 1d6bA19 GLU 21 HG2 -0.03 -0.10 0.10 -0.04 2.34 2.26 1d6bA19 GLU 21 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.24 1d6bA19 ARG 22 H -0.02 0.07 0.17 -0.55 8.46 8.14 1d6bA19 ARG 22 HA -0.01 0.23 0.60 -0.75 4.34 4.42 1d6bA19 ARG 22 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.93 1d6bA19 ARG 22 HB3 -0.00 0.03 0.00 -0.04 1.80 1.78 1d6bA19 ARG 22 HG2 -0.01 0.10 0.04 -0.04 1.67 1.76 1d6bA19 ARG 22 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 1d6bA19 ARG 22 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1d6bA19 ARG 22 HD3 -0.00 0.03 0.07 -0.04 3.22 3.28 1d6bA19 ASN 23 H -0.02 -0.03 -0.23 -0.55 8.53 7.71 1d6bA19 ASN 23 HA 0.01 0.28 0.75 -0.75 4.76 5.04 1d6bA19 ASN 23 HB2 0.01 0.04 -0.11 -0.04 2.88 2.78 1d6bA19 ASN 23 HB3 -0.03 -0.03 0.09 -0.04 2.79 2.78 1d6bA19 ASN 23 HD21 0.05 0.03 -0.01 -0.04 7.03 7.07 1d6bA19 ASN 23 HD22 0.13 0.01 0.00 -0.04 7.74 7.83 1d6bA19 CYS 24 H -0.02 0.35 -0.43 -0.55 8.50 7.86 1d6bA19 CYS 24 HA -0.03 0.09 0.84 -0.75 4.58 4.72 1d6bA19 CYS 24 HB2 -0.03 -0.12 -0.15 -0.04 2.97 2.63 1d6bA19 CYS 24 HB3 -0.03 0.12 -0.02 -0.04 2.97 3.00 1d6bA19 LYS 25 H 0.00 0.07 -0.01 -0.55 8.42 7.92 1d6bA19 LYS 25 HA -0.00 0.22 0.47 -0.75 4.32 4.25 1d6bA19 LYS 25 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 1d6bA19 LYS 25 HB3 0.02 0.13 0.04 -0.04 1.79 1.94 1d6bA19 LYS 25 HG2 0.04 0.08 -0.01 -0.04 1.46 1.53 1d6bA19 LYS 25 HG3 0.05 -0.34 0.14 -0.04 1.46 1.28 1d6bA19 LYS 25 HD2 0.07 0.07 0.01 -0.04 1.69 1.80 1d6bA19 LYS 25 HD3 0.06 0.09 -0.02 -0.04 1.68 1.77 1d6bA19 LYS 25 HE2 0.23 -0.01 -0.06 -0.04 2.99 3.11 1d6bA19 LYS 25 HE3 0.16 0.10 -0.04 -0.04 2.99 3.16 1d6bA19 PRO 26 HA -0.06 0.05 0.30 -0.51 4.44 4.23 1d6bA19 PRO 26 HB2 -0.07 0.01 0.10 -0.04 2.28 2.28 1d6bA19 PRO 26 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 1d6bA19 PRO 26 HG2 -0.03 -0.01 0.12 -0.04 2.03 2.07 1d6bA19 PRO 26 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1d6bA19 PRO 26 HD2 -0.01 -0.00 0.25 -0.04 3.68 3.87 1d6bA19 PRO 26 HD3 -0.02 0.31 0.27 -0.04 3.65 4.17 1d6bA19 MET 27 H -0.07 0.46 0.43 -0.55 8.47 8.74 1d6bA19 MET 27 HA -0.07 0.03 0.85 -0.75 4.52 4.57 1d6bA19 MET 27 HB2 -0.04 0.11 0.02 -0.04 2.15 2.19 1d6bA19 MET 27 HB3 -0.11 0.08 -0.12 -0.04 2.03 1.84 1d6bA19 MET 27 HG2 0.03 -0.14 -0.10 -0.04 2.63 2.39 1d6bA19 MET 27 HG3 0.04 0.13 -0.05 -0.04 2.56 2.63 1d6bA19 MET 27 HE3 0.12 0.01 0.02 -0.04 2.10 2.21 1d6bA19 ALA 28 H -0.18 0.09 0.12 -0.55 8.40 7.89 1d6bA19 ALA 28 HA -0.36 0.13 0.59 -0.75 4.34 3.94 1d6bA19 ALA 28 HB3 -0.73 0.00 0.08 -0.04 1.41 0.72 1d6bA19 TRP 29 H -0.81 0.07 0.12 -0.55 7.97 6.80 1d6bA19 TRP 29 HA -0.08 -0.05 0.36 -0.75 4.62 4.10 1d6bA19 TRP 29 HB2 -0.11 0.14 0.01 -0.04 3.23 3.23 1d6bA19 TRP 29 HB3 -0.02 0.00 0.08 -0.04 3.23 3.25 1d6bA19 TRP 29 HD1 0.04 0.05 -0.09 -0.04 7.22 7.18 1d6bA19 TRP 29 HE1 0.01 0.01 -0.01 -0.04 10.20 10.16 1d6bA19 TRP 29 HE3 -0.04 0.00 0.07 -0.04 7.59 7.58 1d6bA19 TRP 29 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.40 1d6bA19 TRP 29 HZ3 -0.03 0.02 0.02 -0.04 7.13 7.10 1d6bA19 TRP 29 HH2 -0.02 0.00 0.01 -0.04 7.19 7.14 1d6bA19 THR 30 H 0.01 0.09 -0.02 -0.55 8.28 7.81 1d6bA19 THR 30 HA 0.03 -0.19 0.44 -0.75 4.39 3.91 1d6bA19 THR 30 HB -0.18 0.14 0.30 -0.04 4.32 4.54 1d6bA19 THR 30 HG23 -0.34 0.01 -0.53 -0.04 1.22 0.31 1d6bA19 TYR 31 H 0.22 0.45 0.03 -0.55 8.29 8.44 1d6bA19 TYR 31 HA -0.12 0.23 0.86 -0.75 4.56 4.76 1d6bA19 TYR 31 HB2 -0.12 0.05 0.11 -0.04 3.06 3.06 1d6bA19 TYR 31 HB3 -0.10 -0.10 -0.17 -0.04 2.98 2.58 1d6bA19 TYR 31 HD2 -0.12 -0.01 -0.29 -0.04 7.15 6.69 1d6bA19 TYR 31 HE2 -0.15 -0.07 -0.11 -0.04 6.85 6.48 1d6bA19 CYS 32 H -0.11 0.20 0.12 -0.55 8.50 8.16 1d6bA19 CYS 32 HA -0.24 0.11 0.75 -0.75 4.58 4.45 1d6bA19 CYS 32 HB2 -0.09 0.29 0.12 -0.04 2.97 3.26 1d6bA19 CYS 32 HB3 -0.07 -0.32 0.13 -0.04 2.97 2.67 1d6bA19 GLU 33 H -0.05 0.12 0.14 -0.55 8.60 8.26 1d6bA19 GLU 33 HA -0.06 0.22 0.70 -0.75 4.29 4.39 1d6bA19 GLU 33 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1d6bA19 GLU 33 HB3 0.11 -0.02 0.06 -0.04 1.99 2.10 1d6bA19 GLU 33 HG2 0.01 -0.08 0.03 -0.04 2.34 2.25 1d6bA19 GLU 33 HG3 0.01 0.01 -0.26 -0.04 2.34 2.06 1d6bA19 ASN 34 H -0.03 0.04 0.01 -0.55 8.53 8.00 1d6bA19 ASN 34 HA 0.01 0.27 0.97 -0.75 4.76 5.26 1d6bA19 ASN 34 HB2 -0.00 0.10 -0.04 -0.04 2.88 2.89 1d6bA19 ASN 34 HB3 -0.01 -0.07 0.10 -0.04 2.79 2.77 1d6bA19 ASN 34 HD21 -0.00 0.09 -0.07 -0.04 7.03 7.01 1d6bA19 ASN 34 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 1d6bA19 ARG 35 H 0.02 0.24 0.11 -0.55 8.46 8.27 1d6bA19 ARG 35 HA -0.01 0.16 0.42 -0.75 4.34 4.15 1d6bA19 ARG 35 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1d6bA19 ARG 35 HB3 0.02 0.03 0.12 -0.04 1.80 1.93 1d6bA19 ARG 35 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 1d6bA19 ARG 35 HG3 0.07 0.01 0.03 -0.04 1.67 1.75 1d6bA19 ARG 35 HD2 0.04 0.01 0.09 -0.04 3.22 3.33 1d6bA19 ARG 35 HD3 0.13 0.01 0.04 -0.04 3.22 3.35 1d6bA19 ASN 36 H -0.01 -0.18 -1.14 -0.55 8.53 6.66 1d6bA19 ASN 36 HA -0.01 0.26 0.79 -0.75 4.76 5.04 1d6bA19 ASN 36 HB2 -0.00 0.01 -0.19 -0.04 2.88 2.66 1d6bA19 ASN 36 HB3 -0.01 -0.04 -0.08 -0.04 2.79 2.63 1d6bA19 ASN 36 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1d6bA19 ASN 36 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 1d6bA19 GLN 37 H -0.02 0.17 -0.03 -0.55 8.47 8.04 1d6bA19 GLN 37 HA -0.03 0.20 0.84 -0.75 4.36 4.62 1d6bA19 GLN 37 HB2 -0.02 -0.15 0.04 -0.04 2.15 1.97 1d6bA19 GLN 37 HB3 -0.03 -0.07 -0.03 -0.04 2.02 1.84 1d6bA19 GLN 37 HG2 -0.03 0.34 -0.32 -0.04 2.40 2.36 1d6bA19 GLN 37 HG3 -0.02 -0.10 -0.36 -0.04 2.39 1.88 1d6bA19 GLN 37 HE21 -0.02 -0.22 -0.12 -0.04 6.97 6.57 1d6bA19 GLN 37 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1d6bA19 LYS 38 H -0.03 0.54 0.13 -0.55 8.42 8.50 1d6bA19 LYS 38 HA -0.05 0.17 0.78 -0.75 4.32 4.47 1d6bA19 LYS 38 HB2 -0.04 -0.03 -0.19 -0.04 1.87 1.57 1d6bA19 LYS 38 HB3 -0.05 0.05 0.01 -0.04 1.79 1.77 1d6bA19 LYS 38 HG2 -0.03 -0.11 -0.09 -0.04 1.46 1.18 1d6bA19 LYS 38 HG3 -0.03 0.11 -0.08 -0.04 1.46 1.42 1d6bA19 LYS 38 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1d6bA19 LYS 38 HD3 -0.03 0.13 0.21 -0.04 1.68 1.96 1d6bA19 LYS 38 HE2 -0.02 0.38 -0.20 -0.04 2.99 3.11 1d6bA19 LYS 38 HE3 -0.03 -0.13 -0.14 -0.04 2.99 2.65 1d6bA19 CYS 39 H -0.06 0.20 0.09 -0.55 8.50 8.18 1d6bA19 CYS 39 HA -0.04 0.51 1.09 -0.75 4.58 5.38 1d6bA19 CYS 39 HB2 -0.08 -0.15 -0.19 -0.04 2.97 2.51 1d6bA19 CYS 39 HB3 -0.08 0.10 0.07 -0.04 2.97 3.02 1d6bA19 CYS 40 H -0.03 0.33 0.12 -0.55 8.50 8.37 1d6bA19 CYS 40 HA -0.02 0.82 0.78 -0.75 4.58 5.40 1d6bA19 CYS 40 HB2 -0.02 -0.13 0.05 -0.04 2.97 2.84 1d6bA19 CYS 40 HB3 -0.02 -0.20 -0.08 -0.04 2.97 2.63 1d6bA19 GLU 41 H 0.02 0.31 0.22 -0.55 8.60 8.60 1d6bA19 GLU 41 HA 0.07 0.16 0.37 -0.75 4.29 4.15 1d6bA19 GLU 41 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1d6bA19 GLU 41 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.01 1d6bA19 GLU 41 HG2 0.08 0.11 0.09 -0.04 2.34 2.59 1d6bA19 GLU 41 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 1d6bA19 TYR 42 H 0.11 -0.08 -0.33 -0.55 8.29 7.44 1d6bA19 TYR 42 HA 0.03 0.32 0.58 -0.75 4.56 4.73 1d6bA19 TYR 42 HB2 0.02 0.12 -0.08 -0.04 3.06 3.08 1d6bA19 TYR 42 HB3 0.01 -0.06 -0.05 -0.04 2.98 2.84 1d6bA19 TYR 42 HD2 0.01 0.03 0.00 -0.04 7.15 7.16 1d6bA19 TYR 42 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81