============================================================================= 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 6.821 11.457 -5.637 -99.200 -91.000 PHE 4 1.000 5.966 2.316 -5.184 -99.200 -91.000 TRP 10 1.040 -6.800 1.577 5.770 -99.200 -91.000 TRP6 10 1.020 -6.383 3.862 5.399 -99.200 -91.000 HIS 12 0.900 -8.102 0.274 -3.351 -99.200 -91.000 TRP 29 1.040 -2.999 -1.209 -9.058 -99.200 -91.000 TRP6 29 1.020 -0.931 -0.171 -9.512 -99.200 -91.000 TYR 31 0.840 -0.288 1.279 2.931 -99.200 -91.000 TYR 42 0.840 -13.241 -12.768 4.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA14 ILE 1 HA -0.06 -0.09 0.17 -0.75 4.18 3.45 1d6bA14 ILE 1 HB -0.04 0.00 0.01 -0.04 1.89 1.82 1d6bA14 ILE 1 HG12 -0.06 0.01 0.02 -0.04 1.49 1.42 1d6bA14 ILE 1 HG13 -0.06 -0.03 0.06 -0.04 1.21 1.13 1d6bA14 ILE 1 HG23 -0.09 0.01 0.00 -0.04 0.93 0.81 1d6bA14 ILE 1 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1d6bA14 MET 2 H -0.13 0.05 0.09 -0.55 8.47 7.92 1d6bA14 MET 2 HA -0.58 0.01 0.41 -0.75 4.52 3.61 1d6bA14 MET 2 HB2 -0.16 0.11 0.07 -0.04 2.15 2.12 1d6bA14 MET 2 HB3 -0.33 -0.10 0.11 -0.04 2.03 1.68 1d6bA14 MET 2 HG2 -0.19 -0.04 0.07 -0.04 2.63 2.43 1d6bA14 MET 2 HG3 -0.13 0.02 0.09 -0.04 2.56 2.50 1d6bA14 MET 2 HE3 -0.07 -0.00 0.02 -0.04 2.10 2.01 1d6bA14 PHE 3 H -1.37 0.05 0.17 -0.55 8.34 6.64 1d6bA14 PHE 3 HA 0.01 0.22 0.68 -0.75 4.62 4.78 1d6bA14 PHE 3 HB2 0.09 -0.04 -0.02 -0.04 3.15 3.14 1d6bA14 PHE 3 HB3 0.04 0.05 0.10 -0.04 3.06 3.20 1d6bA14 PHE 3 HD2 0.05 0.05 -0.01 -0.04 7.28 7.33 1d6bA14 PHE 3 HE2 0.02 0.01 0.00 -0.04 7.38 7.38 1d6bA14 PHE 3 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 1d6bA14 PHE 4 H -0.02 0.01 -0.10 -0.55 8.34 7.68 1d6bA14 PHE 4 HA 0.06 0.16 0.33 -0.75 4.62 4.41 1d6bA14 PHE 4 HB2 0.14 0.11 -0.36 -0.04 3.15 3.00 1d6bA14 PHE 4 HB3 0.08 -0.16 0.12 -0.04 3.06 3.06 1d6bA14 PHE 4 HD2 0.05 0.06 -0.12 -0.04 7.28 7.22 1d6bA14 PHE 4 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1d6bA14 PHE 4 HZ -0.00 0.00 -0.01 -0.04 7.32 7.26 1d6bA14 GLU 5 H 0.29 0.08 0.06 -0.55 8.60 8.48 1d6bA14 GLU 5 HA -0.07 -0.08 0.41 -0.75 4.29 3.79 1d6bA14 GLU 5 HB2 -0.02 -0.07 -0.04 -0.04 2.09 1.92 1d6bA14 GLU 5 HB3 -0.02 0.24 0.07 -0.04 1.99 2.24 1d6bA14 GLU 5 HG2 -0.08 0.18 -0.05 -0.04 2.34 2.35 1d6bA14 GLU 5 HG3 -0.14 -0.08 -0.02 -0.04 2.34 2.07 1d6bA14 MET 6 H -0.17 0.01 0.04 -0.55 8.47 7.79 1d6bA14 MET 6 HA 0.13 0.16 0.30 -0.75 4.52 4.36 1d6bA14 MET 6 HB2 -0.29 -0.00 0.01 -0.04 2.15 1.83 1d6bA14 MET 6 HB3 -0.11 -0.15 0.02 -0.04 2.03 1.75 1d6bA14 MET 6 HG2 0.16 -0.00 0.00 -0.04 2.63 2.75 1d6bA14 MET 6 HG3 0.17 0.03 -0.06 -0.04 2.56 2.66 1d6bA14 MET 6 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1d6bA14 GLN 7 H 0.05 0.09 -0.03 -0.55 8.47 8.03 1d6bA14 GLN 7 HA -0.09 0.18 0.91 -0.75 4.36 4.61 1d6bA14 GLN 7 HB2 0.41 0.29 -0.03 -0.04 2.15 2.78 1d6bA14 GLN 7 HB3 0.10 0.01 -0.05 -0.04 2.02 2.04 1d6bA14 GLN 7 HG2 0.04 0.05 -0.16 -0.04 2.40 2.29 1d6bA14 GLN 7 HG3 0.15 -0.13 -0.32 -0.04 2.39 2.05 1d6bA14 GLN 7 HE21 0.11 0.01 -0.04 -0.04 6.97 7.00 1d6bA14 GLN 7 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.58 1d6bA14 ALA 8 H -0.29 0.20 0.07 -0.55 8.40 7.83 1d6bA14 ALA 8 HA -0.16 0.02 0.26 -0.75 4.34 3.70 1d6bA14 ALA 8 HB3 -2.60 -0.01 0.09 -0.04 1.41 -1.15 1d6bA14 CYS 9 H -0.36 0.15 0.04 -0.55 8.50 7.78 1d6bA14 CYS 9 HA 0.02 0.22 0.31 -0.75 4.58 4.37 1d6bA14 CYS 9 HB2 -0.06 0.44 0.40 -0.04 2.97 3.71 1d6bA14 CYS 9 HB3 0.07 -0.17 -0.08 -0.04 2.97 2.75 1d6bA14 TRP 10 H -1.07 -0.06 -0.72 -0.55 7.97 5.57 1d6bA14 TRP 10 HA 0.04 0.08 0.54 -0.75 4.62 4.53 1d6bA14 TRP 10 HB2 0.01 0.08 -0.10 -0.04 3.23 3.18 1d6bA14 TRP 10 HB3 0.01 0.05 0.04 -0.04 3.23 3.29 1d6bA14 TRP 10 HD1 -0.02 0.02 -0.09 -0.04 7.22 7.10 1d6bA14 TRP 10 HE1 -0.08 0.01 -0.09 -0.04 10.20 9.99 1d6bA14 TRP 10 HE3 0.01 0.08 -0.07 -0.04 7.59 7.57 1d6bA14 TRP 10 HZ2 0.04 0.03 -0.02 -0.04 7.44 7.44 1d6bA14 TRP 10 HZ3 0.03 0.05 0.00 -0.04 7.13 7.17 1d6bA14 TRP 10 HH2 0.06 0.04 0.00 -0.04 7.19 7.25 1d6bA14 SER 11 H -0.39 0.19 -0.09 -0.55 8.46 7.62 1d6bA14 SER 11 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 1d6bA14 SER 11 HB2 -0.39 0.05 0.07 -0.04 3.95 3.64 1d6bA14 SER 11 HB3 -0.65 0.08 -0.12 -0.04 3.93 3.19 1d6bA14 HIS 12 H 0.02 0.14 -0.91 -0.55 8.41 7.11 1d6bA14 HIS 12 HA 0.04 0.15 0.84 -0.75 4.63 4.91 1d6bA14 HIS 12 HB2 0.03 0.07 -0.13 -0.04 3.26 3.20 1d6bA14 HIS 12 HB3 0.05 -0.03 0.07 -0.04 3.20 3.24 1d6bA14 HIS 12 HD2 -0.02 0.04 -0.19 -0.04 6.97 6.76 1d6bA14 HIS 12 HE1 0.00 -0.08 -0.05 -0.04 7.75 7.58 1d6bA14 SER 13 H 0.13 0.38 -0.14 -0.55 8.46 8.28 1d6bA14 SER 13 HA 0.14 -0.11 0.48 -0.75 4.49 4.24 1d6bA14 SER 13 HB2 0.09 -0.04 -0.29 -0.04 3.95 3.67 1d6bA14 SER 13 HB3 0.10 0.06 0.34 -0.04 3.93 4.39 1d6bA14 GLY 14 H 0.14 0.08 0.05 -0.55 8.43 8.15 1d6bA14 GLY 14 HA2 0.10 0.40 0.89 -0.51 4.01 4.90 1d6bA14 GLY 14 HA3 0.09 0.04 0.31 -0.51 4.01 3.94 1d6bA14 VAL 15 H 0.04 0.56 0.20 -0.55 8.24 8.50 1d6bA14 VAL 15 HA 0.03 0.10 0.82 -0.75 4.13 4.32 1d6bA14 VAL 15 HB -0.04 0.00 -0.11 -0.04 2.12 1.93 1d6bA14 VAL 15 HG13 -0.07 -0.04 0.02 -0.04 0.97 0.83 1d6bA14 VAL 15 HG23 -0.05 0.01 -0.41 -0.04 0.95 0.45 1d6bA14 CYS 16 H 0.00 0.18 0.12 -0.55 8.50 8.26 1d6bA14 CYS 16 HA -0.00 0.62 1.10 -0.75 4.58 5.53 1d6bA14 CYS 16 HB2 0.00 -0.07 0.01 -0.04 2.97 2.87 1d6bA14 CYS 16 HB3 0.01 0.01 0.18 -0.04 2.97 3.14 1d6bA14 ARG 17 H -0.01 0.58 0.22 -0.55 8.46 8.69 1d6bA14 ARG 17 HA -0.02 0.16 0.98 -0.75 4.34 4.71 1d6bA14 ARG 17 HB2 -0.02 -0.02 -0.03 -0.04 1.90 1.79 1d6bA14 ARG 17 HB3 -0.03 0.04 0.03 -0.04 1.80 1.79 1d6bA14 ARG 17 HG2 -0.02 -0.04 -0.13 -0.04 1.67 1.45 1d6bA14 ARG 17 HG3 -0.02 -0.02 -0.12 -0.04 1.67 1.47 1d6bA14 ARG 17 HD2 -0.05 0.14 -0.05 -0.04 3.22 3.21 1d6bA14 ARG 17 HD3 -0.05 -0.03 -0.14 -0.04 3.22 2.96 1d6bA14 ASP 18 H -0.01 0.15 0.17 -0.55 8.40 8.16 1d6bA14 ASP 18 HA -0.01 0.09 0.40 -0.75 4.63 4.37 1d6bA14 ASP 18 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.78 1d6bA14 ASP 18 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1d6bA14 LYS 19 H -0.00 0.31 0.29 -0.55 8.42 8.46 1d6bA14 LYS 19 HA -0.00 0.07 0.41 -0.75 4.32 4.04 1d6bA14 LYS 19 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 1d6bA14 LYS 19 HB3 -0.00 0.30 0.16 -0.04 1.79 2.21 1d6bA14 LYS 19 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.30 1d6bA14 LYS 19 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1d6bA14 LYS 19 HD2 -0.00 -0.34 0.21 -0.04 1.69 1.52 1d6bA14 LYS 19 HD3 -0.00 0.01 -0.18 -0.04 1.68 1.46 1d6bA14 LYS 19 HE2 -0.00 0.06 0.09 -0.04 2.99 3.10 1d6bA14 LYS 19 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1d6bA14 SER 20 H -0.01 -0.20 -1.56 -0.55 8.46 6.15 1d6bA14 SER 20 HA -0.01 0.26 0.79 -0.75 4.49 4.78 1d6bA14 SER 20 HB2 -0.00 -0.05 -0.18 -0.04 3.95 3.67 1d6bA14 SER 20 HB3 -0.01 -0.05 -0.09 -0.04 3.93 3.75 1d6bA14 GLU 21 H -0.01 0.74 0.02 -0.55 8.60 8.81 1d6bA14 GLU 21 HA -0.01 -0.04 0.34 -0.75 4.29 3.82 1d6bA14 GLU 21 HB2 -0.01 0.11 -0.05 -0.04 2.09 2.10 1d6bA14 GLU 21 HB3 -0.01 0.02 -0.15 -0.04 1.99 1.80 1d6bA14 GLU 21 HG2 -0.02 -0.09 0.08 -0.04 2.34 2.28 1d6bA14 GLU 21 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1d6bA14 ARG 22 H -0.01 0.08 0.16 -0.55 8.46 8.14 1d6bA14 ARG 22 HA -0.00 0.25 0.67 -0.75 4.34 4.50 1d6bA14 ARG 22 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.93 1d6bA14 ARG 22 HB3 -0.00 0.01 0.03 -0.04 1.80 1.81 1d6bA14 ARG 22 HG2 -0.00 0.10 0.04 -0.04 1.67 1.76 1d6bA14 ARG 22 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1d6bA14 ARG 22 HD2 0.00 -0.00 0.06 -0.04 3.22 3.24 1d6bA14 ARG 22 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1d6bA14 ASN 23 H -0.01 -0.02 -0.22 -0.55 8.53 7.73 1d6bA14 ASN 23 HA 0.01 0.25 0.75 -0.75 4.76 5.02 1d6bA14 ASN 23 HB2 -0.00 -0.04 -0.09 -0.04 2.88 2.70 1d6bA14 ASN 23 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.91 1d6bA14 ASN 23 HD21 0.01 -0.03 0.04 -0.04 7.03 7.00 1d6bA14 ASN 23 HD22 0.07 0.02 0.00 -0.04 7.74 7.79 1d6bA14 CYS 24 H -0.00 0.32 -0.38 -0.55 8.50 7.89 1d6bA14 CYS 24 HA -0.01 0.19 0.84 -0.75 4.58 4.86 1d6bA14 CYS 24 HB2 -0.01 -0.12 -0.20 -0.04 2.97 2.60 1d6bA14 CYS 24 HB3 -0.01 0.09 -0.01 -0.04 2.97 3.00 1d6bA14 LYS 25 H 0.02 0.14 -0.05 -0.55 8.42 7.97 1d6bA14 LYS 25 HA 0.01 0.17 0.37 -0.75 4.32 4.11 1d6bA14 LYS 25 HB2 0.05 -0.19 0.24 -0.04 1.87 1.93 1d6bA14 LYS 25 HB3 0.03 0.11 0.10 -0.04 1.79 1.98 1d6bA14 LYS 25 HG2 0.04 0.07 0.01 -0.04 1.46 1.53 1d6bA14 LYS 25 HG3 0.02 0.09 0.01 -0.04 1.46 1.55 1d6bA14 LYS 25 HD2 0.07 -0.08 -0.02 -0.04 1.69 1.62 1d6bA14 LYS 25 HD3 0.08 0.03 -0.00 -0.04 1.68 1.74 1d6bA14 LYS 25 HE2 0.03 0.05 -0.05 -0.04 2.99 2.98 1d6bA14 LYS 25 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 1d6bA14 PRO 26 HA -0.02 0.02 0.25 -0.51 4.44 4.18 1d6bA14 PRO 26 HB2 -0.03 -0.02 0.21 -0.04 2.28 2.39 1d6bA14 PRO 26 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1d6bA14 PRO 26 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1d6bA14 PRO 26 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1d6bA14 PRO 26 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.83 1d6bA14 PRO 26 HD3 -0.00 0.54 0.39 -0.04 3.65 4.53 1d6bA14 MET 27 H -0.02 0.42 0.33 -0.55 8.47 8.66 1d6bA14 MET 27 HA -0.04 0.02 0.87 -0.75 4.52 4.63 1d6bA14 MET 27 HB2 0.00 0.15 0.09 -0.04 2.15 2.36 1d6bA14 MET 27 HB3 -0.02 0.06 0.06 -0.04 2.03 2.09 1d6bA14 MET 27 HG2 0.02 -0.17 -0.12 -0.04 2.63 2.32 1d6bA14 MET 27 HG3 0.02 0.07 -0.16 -0.04 2.56 2.45 1d6bA14 MET 27 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 1d6bA14 ALA 28 H -0.12 0.15 -0.02 -0.55 8.40 7.86 1d6bA14 ALA 28 HA -0.23 0.01 0.26 -0.75 4.34 3.63 1d6bA14 ALA 28 HB3 -0.60 -0.00 0.10 -0.04 1.41 0.87 1d6bA14 TRP 29 H -0.75 0.04 0.11 -0.55 7.97 6.82 1d6bA14 TRP 29 HA -0.04 -0.07 0.34 -0.75 4.62 4.09 1d6bA14 TRP 29 HB2 -0.19 0.14 -0.09 -0.04 3.23 3.04 1d6bA14 TRP 29 HB3 -0.08 0.00 0.10 -0.04 3.23 3.20 1d6bA14 TRP 29 HD1 -0.08 0.05 -0.11 -0.04 7.22 7.04 1d6bA14 TRP 29 HE1 -0.04 0.01 -0.02 -0.04 10.20 10.10 1d6bA14 TRP 29 HE3 -0.04 -0.02 0.01 -0.04 7.59 7.50 1d6bA14 TRP 29 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.34 1d6bA14 TRP 29 HZ3 -0.13 0.02 -0.05 -0.04 7.13 6.93 1d6bA14 TRP 29 HH2 -0.10 0.01 -0.02 -0.04 7.19 7.05 1d6bA14 THR 30 H 0.08 -0.02 -0.10 -0.55 8.28 7.69 1d6bA14 THR 30 HA 0.11 -0.46 0.53 -0.75 4.39 3.82 1d6bA14 THR 30 HB 0.21 -0.02 0.44 -0.04 4.32 4.91 1d6bA14 THR 30 HG23 -0.10 0.00 -0.31 -0.04 1.22 0.77 1d6bA14 TYR 31 H 0.55 0.14 -0.08 -0.55 8.29 8.35 1d6bA14 TYR 31 HA -0.02 0.25 0.88 -0.75 4.56 4.91 1d6bA14 TYR 31 HB2 -0.01 -0.03 0.14 -0.04 3.06 3.11 1d6bA14 TYR 31 HB3 -0.01 -0.04 -0.04 -0.04 2.98 2.84 1d6bA14 TYR 31 HD2 -0.07 0.03 -0.16 -0.04 7.15 6.91 1d6bA14 TYR 31 HE2 -0.17 -0.07 -0.14 -0.04 6.85 6.43 1d6bA14 CYS 32 H -0.07 0.23 0.02 -0.55 8.50 8.12 1d6bA14 CYS 32 HA -0.13 0.17 0.79 -0.75 4.58 4.65 1d6bA14 CYS 32 HB2 -0.02 0.07 -0.13 -0.04 2.97 2.85 1d6bA14 CYS 32 HB3 -0.03 0.13 -0.52 -0.04 2.97 2.51 1d6bA14 GLU 33 H -0.02 0.15 0.06 -0.55 8.60 8.25 1d6bA14 GLU 33 HA -0.01 0.09 0.38 -0.75 4.29 3.99 1d6bA14 GLU 33 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 1d6bA14 GLU 33 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1d6bA14 GLU 33 HG2 0.09 -0.09 0.09 -0.04 2.34 2.39 1d6bA14 GLU 33 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 1d6bA14 ASN 34 H -0.04 0.05 -0.11 -0.55 8.53 7.89 1d6bA14 ASN 34 HA -0.01 0.21 0.77 -0.75 4.76 4.98 1d6bA14 ASN 34 HB2 -0.01 0.05 0.04 -0.04 2.88 2.92 1d6bA14 ASN 34 HB3 -0.01 -0.12 0.03 -0.04 2.79 2.65 1d6bA14 ASN 34 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.02 1d6bA14 ASN 34 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1d6bA14 ARG 35 H 0.01 0.25 0.13 -0.55 8.46 8.30 1d6bA14 ARG 35 HA 0.06 0.11 0.33 -0.75 4.34 4.09 1d6bA14 ARG 35 HB2 0.04 0.00 0.16 -0.04 1.90 2.07 1d6bA14 ARG 35 HB3 0.03 0.03 0.12 -0.04 1.80 1.93 1d6bA14 ARG 35 HG2 0.10 0.01 0.10 -0.04 1.67 1.84 1d6bA14 ARG 35 HG3 0.11 0.01 0.06 -0.04 1.67 1.81 1d6bA14 ARG 35 HD2 0.01 0.00 0.06 -0.04 3.22 3.24 1d6bA14 ARG 35 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 1d6bA14 ASN 36 H 0.00 -0.06 -1.67 -0.55 8.53 6.26 1d6bA14 ASN 36 HA 0.01 0.24 0.81 -0.75 4.76 5.07 1d6bA14 ASN 36 HB2 0.00 -0.01 -0.19 -0.04 2.88 2.64 1d6bA14 ASN 36 HB3 0.00 -0.05 -0.10 -0.04 2.79 2.60 1d6bA14 ASN 36 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1d6bA14 ASN 36 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1d6bA14 GLN 37 H -0.00 0.66 0.15 -0.55 8.47 8.74 1d6bA14 GLN 37 HA -0.00 0.07 0.81 -0.75 4.36 4.49 1d6bA14 GLN 37 HB2 -0.01 -0.13 -0.02 -0.04 2.15 1.95 1d6bA14 GLN 37 HB3 -0.01 -0.02 -0.16 -0.04 2.02 1.79 1d6bA14 GLN 37 HG2 -0.01 0.01 -0.71 -0.04 2.40 1.65 1d6bA14 GLN 37 HG3 -0.01 -0.05 -0.81 -0.04 2.39 1.49 1d6bA14 GLN 37 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1d6bA14 GLN 37 HE22 -0.01 -0.03 -0.15 -0.04 7.69 7.45 1d6bA14 LYS 38 H -0.00 0.59 0.12 -0.55 8.42 8.57 1d6bA14 LYS 38 HA 0.01 0.17 0.81 -0.75 4.32 4.56 1d6bA14 LYS 38 HB2 -0.01 -0.01 -0.13 -0.04 1.87 1.68 1d6bA14 LYS 38 HB3 -0.00 0.04 -0.00 -0.04 1.79 1.78 1d6bA14 LYS 38 HG2 -0.00 0.00 -0.15 -0.04 1.46 1.27 1d6bA14 LYS 38 HG3 -0.00 0.10 -0.09 -0.04 1.46 1.42 1d6bA14 LYS 38 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1d6bA14 LYS 38 HD3 -0.01 0.15 0.04 -0.04 1.68 1.82 1d6bA14 LYS 38 HE2 -0.01 -0.19 -0.30 -0.04 2.99 2.45 1d6bA14 LYS 38 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1d6bA14 CYS 39 H 0.01 0.21 0.05 -0.55 8.50 8.23 1d6bA14 CYS 39 HA 0.01 0.49 1.07 -0.75 4.58 5.40 1d6bA14 CYS 39 HB2 0.02 -0.05 -0.44 -0.04 2.97 2.46 1d6bA14 CYS 39 HB3 0.03 0.22 0.04 -0.04 2.97 3.21 1d6bA14 CYS 40 H 0.01 0.40 0.18 -0.55 8.50 8.54 1d6bA14 CYS 40 HA 0.01 0.67 0.73 -0.75 4.58 5.23 1d6bA14 CYS 40 HB2 0.02 -0.13 0.04 -0.04 2.97 2.86 1d6bA14 CYS 40 HB3 0.00 -0.22 -0.67 -0.04 2.97 2.05 1d6bA14 GLU 41 H 0.04 0.16 0.23 -0.55 8.60 8.48 1d6bA14 GLU 41 HA 0.07 0.19 0.43 -0.75 4.29 4.22 1d6bA14 GLU 41 HB2 0.05 -0.07 0.15 -0.04 2.09 2.19 1d6bA14 GLU 41 HB3 0.09 -0.03 -0.02 -0.04 1.99 1.99 1d6bA14 GLU 41 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 1d6bA14 GLU 41 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 1d6bA14 TYR 42 H 0.12 -0.09 -0.14 -0.55 8.29 7.64 1d6bA14 TYR 42 HA 0.03 0.32 0.53 -0.75 4.56 4.68 1d6bA14 TYR 42 HB2 0.02 0.12 -0.17 -0.04 3.06 2.98 1d6bA14 TYR 42 HB3 0.01 -0.05 -0.01 -0.04 2.98 2.89 1d6bA14 TYR 42 HD2 0.02 0.05 0.01 -0.04 7.15 7.18 1d6bA14 TYR 42 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82