============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 18 1.000 -1.128 4.187 7.933 -99.200 -91.000 PHE 25 1.000 -3.445 -2.742 2.021 -99.200 -91.000 PHE 29 1.000 -5.053 -10.047 0.679 -99.200 -91.000 TYR 34 0.840 -4.644 -1.602 11.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhyA14 GLY 1 HA2 0.00 -0.07 0.23 -0.51 4.01 3.66 2dhyA14 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 2dhyA14 SER 2 H 0.00 0.22 0.16 -0.55 8.46 8.30 2dhyA14 SER 2 HA 0.00 0.15 0.72 -0.75 4.49 4.61 2dhyA14 SER 2 HB2 0.00 0.06 -0.24 -0.04 3.95 3.73 2dhyA14 SER 2 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.76 2dhyA14 SER 3 H 0.00 0.18 0.17 -0.55 8.46 8.27 2dhyA14 SER 3 HA 0.00 0.21 1.03 -0.75 4.49 4.98 2dhyA14 SER 3 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2dhyA14 SER 3 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2dhyA14 GLY 4 H 0.00 0.32 0.21 -0.55 8.43 8.42 2dhyA14 GLY 4 HA2 0.00 0.09 0.55 -0.51 4.01 4.14 2dhyA14 GLY 4 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 2dhyA14 SER 5 H 0.00 0.25 0.12 -0.55 8.46 8.29 2dhyA14 SER 5 HA 0.00 0.14 0.84 -0.75 4.49 4.72 2dhyA14 SER 5 HB2 0.00 -0.03 -0.20 -0.04 3.95 3.68 2dhyA14 SER 5 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2dhyA14 SER 6 H 0.00 0.17 0.15 -0.55 8.46 8.24 2dhyA14 SER 6 HA 0.00 0.15 0.90 -0.75 4.49 4.78 2dhyA14 SER 6 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2dhyA14 SER 6 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2dhyA14 GLY 7 H 0.00 0.06 0.09 -0.55 8.43 8.04 2dhyA14 GLY 7 HA2 0.00 -0.06 0.42 -0.51 4.01 3.86 2dhyA14 GLY 7 HA3 0.00 0.13 0.52 -0.51 4.01 4.15 2dhyA14 ARG 8 H 0.00 0.08 0.14 -0.55 8.46 8.13 2dhyA14 ARG 8 HA 0.00 0.27 0.89 -0.75 4.34 4.75 2dhyA14 ARG 8 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 2dhyA14 ARG 8 HB3 0.00 0.11 0.07 -0.04 1.80 1.93 2dhyA14 ARG 8 HG2 0.00 0.06 -0.03 -0.04 1.67 1.66 2dhyA14 ARG 8 HG3 0.00 -0.10 -0.22 -0.04 1.67 1.32 2dhyA14 ARG 8 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2dhyA14 ARG 8 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 2dhyA14 PRO 9 HA 0.00 0.09 0.52 -0.51 4.44 4.54 2dhyA14 PRO 9 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 2dhyA14 PRO 9 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2dhyA14 PRO 9 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2dhyA14 PRO 9 HG3 0.00 0.07 0.05 -0.04 2.03 2.10 2dhyA14 PRO 9 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2dhyA14 PRO 9 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 2dhyA14 ALA 10 H 0.00 0.14 0.15 -0.55 8.40 8.14 2dhyA14 ALA 10 HA -0.00 0.04 0.63 -0.75 4.34 4.26 2dhyA14 ALA 10 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2dhyA14 ARG 11 H -0.00 0.00 0.19 -0.55 8.46 8.10 2dhyA14 ARG 11 HA -0.00 0.27 0.96 -0.75 4.34 4.82 2dhyA14 ARG 11 HB2 -0.00 0.02 0.03 -0.04 1.90 1.92 2dhyA14 ARG 11 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.74 2dhyA14 ARG 11 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 2dhyA14 ARG 11 HG3 -0.00 0.07 -0.03 -0.04 1.67 1.67 2dhyA14 ARG 11 HD2 0.00 0.00 -0.14 -0.04 3.22 3.04 2dhyA14 ARG 11 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2dhyA14 GLN 12 H -0.00 0.03 0.15 -0.55 8.47 8.10 2dhyA14 GLN 12 HA -0.00 0.08 0.36 -0.75 4.36 4.05 2dhyA14 GLN 12 HB2 -0.00 -0.12 0.14 -0.04 2.15 2.13 2dhyA14 GLN 12 HB3 -0.00 0.07 -0.09 -0.04 2.02 1.96 2dhyA14 GLN 12 HG2 -0.00 -0.03 0.09 -0.04 2.40 2.42 2dhyA14 GLN 12 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 2dhyA14 GLN 12 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 2dhyA14 GLN 12 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2dhyA14 VAL 13 H -0.00 -0.10 -0.22 -0.55 8.24 7.36 2dhyA14 VAL 13 HA -0.01 -0.11 0.31 -0.75 4.13 3.58 2dhyA14 VAL 13 HB -0.00 0.32 -0.07 -0.04 2.12 2.33 2dhyA14 VAL 13 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 2dhyA14 VAL 13 HG23 -0.00 -0.06 -0.28 -0.04 0.95 0.56 2dhyA14 ARG 14 H -0.01 0.07 0.11 -0.55 8.46 8.08 2dhyA14 ARG 14 HA -0.01 0.27 0.93 -0.75 4.34 4.78 2dhyA14 ARG 14 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.76 2dhyA14 ARG 14 HB3 -0.01 0.10 -0.01 -0.04 1.80 1.84 2dhyA14 ARG 14 HG2 -0.00 -0.08 0.16 -0.04 1.67 1.70 2dhyA14 ARG 14 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.64 2dhyA14 ARG 14 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2dhyA14 ARG 14 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 2dhyA14 ARG 15 H -0.00 0.08 0.13 -0.55 8.46 8.11 2dhyA14 ARG 15 HA -0.00 0.06 0.33 -0.75 4.34 3.97 2dhyA14 ARG 15 HB2 -0.00 -0.02 0.14 -0.04 1.90 1.98 2dhyA14 ARG 15 HB3 0.00 0.04 -0.05 -0.04 1.80 1.75 2dhyA14 ARG 15 HG2 0.00 0.02 0.10 -0.04 1.67 1.75 2dhyA14 ARG 15 HG3 0.00 0.01 0.07 -0.04 1.67 1.70 2dhyA14 ARG 15 HD2 0.01 -0.00 0.08 -0.04 3.22 3.26 2dhyA14 ARG 15 HD3 0.01 0.21 0.15 -0.04 3.22 3.55 2dhyA14 LEU 16 H 0.00 0.13 0.22 -0.55 8.37 8.18 2dhyA14 LEU 16 HA -0.02 0.22 0.95 -0.75 4.35 4.75 2dhyA14 LEU 16 HB2 -0.00 0.02 0.08 -0.04 1.64 1.70 2dhyA14 LEU 16 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 2dhyA14 LEU 16 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 2dhyA14 LEU 16 HD13 -0.04 -0.03 0.11 -0.04 0.93 0.93 2dhyA14 LEU 16 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.64 2dhyA14 GLU 17 H -0.02 0.31 0.23 -0.55 8.60 8.58 2dhyA14 GLU 17 HA 0.05 0.15 0.46 -0.75 4.29 4.19 2dhyA14 GLU 17 HB2 0.02 0.08 -0.40 -0.04 2.09 1.74 2dhyA14 GLU 17 HB3 0.05 -0.29 -0.07 -0.04 1.99 1.64 2dhyA14 GLU 17 HG2 0.06 -0.09 0.20 -0.04 2.34 2.46 2dhyA14 GLU 17 HG3 0.03 0.30 0.20 -0.04 2.34 2.84 2dhyA14 PHE 18 H 0.20 0.18 0.18 -0.55 8.34 8.34 2dhyA14 PHE 18 HA 0.02 0.20 0.79 -0.75 4.62 4.88 2dhyA14 PHE 18 HB2 0.02 0.06 0.13 -0.04 3.15 3.33 2dhyA14 PHE 18 HB3 0.03 -0.07 0.20 -0.04 3.06 3.19 2dhyA14 PHE 18 HD2 0.03 -0.01 -0.17 -0.04 7.28 7.08 2dhyA14 PHE 18 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 2dhyA14 PHE 18 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 2dhyA14 ASN 19 H 0.22 0.15 0.15 -0.55 8.53 8.50 2dhyA14 ASN 19 HA 0.23 0.11 0.33 -0.75 4.76 4.67 2dhyA14 ASN 19 HB2 0.08 0.06 0.13 -0.04 2.88 3.11 2dhyA14 ASN 19 HB3 0.08 -0.06 0.10 -0.04 2.79 2.87 2dhyA14 ASN 19 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.92 2dhyA14 ASN 19 HD22 0.04 0.06 -0.09 -0.04 7.74 7.70 2dhyA14 GLN 20 H 0.08 -0.02 -0.43 -0.55 8.47 7.56 2dhyA14 GLN 20 HA 0.03 0.14 0.37 -0.75 4.36 4.15 2dhyA14 GLN 20 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 2dhyA14 GLN 20 HB3 -0.00 -0.02 -0.12 -0.04 2.02 1.84 2dhyA14 GLN 20 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.26 2dhyA14 GLN 20 HG3 -0.00 0.05 -0.06 -0.04 2.39 2.33 2dhyA14 GLN 20 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.84 2dhyA14 GLN 20 HE22 -0.03 0.04 -0.08 -0.04 7.69 7.58 2dhyA14 ALA 21 H -0.00 0.10 -0.41 -0.55 8.40 7.54 2dhyA14 ALA 21 HA -0.27 0.01 0.35 -0.75 4.34 3.67 2dhyA14 ALA 21 HB3 -0.12 0.05 0.23 -0.04 1.41 1.53 2dhyA14 MET 22 H 0.11 0.54 -0.14 -0.55 8.47 8.43 2dhyA14 MET 22 HA 0.30 -0.02 0.31 -0.75 4.52 4.35 2dhyA14 MET 22 HB2 0.29 0.18 0.07 -0.04 2.15 2.64 2dhyA14 MET 22 HB3 0.33 -0.02 0.00 -0.04 2.03 2.30 2dhyA14 MET 22 HG2 0.30 0.10 -0.00 -0.04 2.63 2.99 2dhyA14 MET 22 HG3 0.20 -0.01 -0.02 -0.04 2.56 2.69 2dhyA14 MET 22 HE3 -0.96 0.00 0.04 -0.04 2.10 1.15 2dhyA14 ASP 23 H 0.08 0.34 -0.35 -0.55 8.40 7.91 2dhyA14 ASP 23 HA 0.10 0.00 0.36 -0.75 4.63 4.33 2dhyA14 ASP 23 HB2 0.04 0.04 0.24 -0.04 2.71 3.00 2dhyA14 ASP 23 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 2dhyA14 ASP 24 H -0.11 0.58 -0.08 -0.55 8.40 8.24 2dhyA14 ASP 24 HA -0.06 0.02 0.34 -0.75 4.63 4.17 2dhyA14 ASP 24 HB2 -0.32 0.06 0.18 -0.04 2.71 2.59 2dhyA14 ASP 24 HB3 -0.51 -0.03 -0.00 -0.04 2.70 2.12 2dhyA14 PHE 25 H -0.26 0.48 -0.08 -0.55 8.34 7.93 2dhyA14 PHE 25 HA 0.19 0.01 0.39 -0.75 4.62 4.46 2dhyA14 PHE 25 HB2 0.04 0.11 0.12 -0.04 3.15 3.38 2dhyA14 PHE 25 HB3 0.06 -0.03 -0.03 -0.04 3.06 3.02 2dhyA14 PHE 25 HD2 0.03 -0.01 -0.13 -0.04 7.28 7.12 2dhyA14 PHE 25 HE2 -0.06 -0.04 -0.13 -0.04 7.38 7.12 2dhyA14 PHE 25 HZ -0.06 -0.14 -0.02 -0.04 7.32 7.05 2dhyA14 LYS 26 H 0.21 0.86 -0.06 -0.55 8.42 8.87 2dhyA14 LYS 26 HA 0.19 0.07 0.27 -0.75 4.32 4.08 2dhyA14 LYS 26 HB2 0.14 0.05 0.19 -0.04 1.87 2.20 2dhyA14 LYS 26 HB3 0.11 -0.02 -0.05 -0.04 1.79 1.79 2dhyA14 LYS 26 HG2 0.26 -0.02 -0.02 -0.04 1.46 1.64 2dhyA14 LYS 26 HG3 0.20 -0.09 -0.05 -0.04 1.46 1.48 2dhyA14 LYS 26 HD2 0.13 0.08 0.03 -0.04 1.69 1.89 2dhyA14 LYS 26 HD3 0.19 0.00 -0.07 -0.04 1.68 1.76 2dhyA14 LYS 26 HE2 0.32 -0.15 -0.00 -0.04 2.99 3.11 2dhyA14 LYS 26 HE3 0.12 0.00 -0.00 -0.04 2.99 3.07 2dhyA14 THR 27 H 0.08 0.53 -0.31 -0.55 8.28 8.03 2dhyA14 THR 27 HA 0.04 0.03 0.44 -0.75 4.39 4.13 2dhyA14 THR 27 HB 0.02 0.16 0.14 -0.04 4.32 4.60 2dhyA14 THR 27 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 2dhyA14 MET 28 H 0.11 0.41 -0.13 -0.55 8.47 8.31 2dhyA14 MET 28 HA -0.14 -0.02 0.42 -0.75 4.52 4.03 2dhyA14 MET 28 HB2 0.45 -0.02 0.21 -0.04 2.15 2.76 2dhyA14 MET 28 HB3 -0.12 -0.08 -0.01 -0.04 2.03 1.78 2dhyA14 MET 28 HG2 0.02 0.04 0.05 -0.04 2.63 2.70 2dhyA14 MET 28 HG3 0.14 -0.14 -0.21 -0.04 2.56 2.32 2dhyA14 MET 28 HE3 0.31 -0.02 -0.07 -0.04 2.10 2.28 2dhyA14 PHE 29 H 0.32 1.08 -0.06 -0.55 8.34 9.12 2dhyA14 PHE 29 HA 0.04 0.20 0.90 -0.75 4.62 5.00 2dhyA14 PHE 29 HB2 0.05 -0.04 0.11 -0.04 3.15 3.22 2dhyA14 PHE 29 HB3 0.02 -0.13 0.03 -0.04 3.06 2.94 2dhyA14 PHE 29 HD2 0.07 0.01 -0.05 -0.04 7.28 7.27 2dhyA14 PHE 29 HE2 0.06 -0.00 -0.12 -0.04 7.38 7.27 2dhyA14 PHE 29 HZ 0.03 -0.04 -0.15 -0.04 7.32 7.12 2dhyA14 PRO 30 HA 0.09 0.20 0.59 -0.51 4.44 4.81 2dhyA14 PRO 30 HB2 0.04 -0.03 -0.00 -0.04 2.28 2.25 2dhyA14 PRO 30 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2dhyA14 PRO 30 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 2dhyA14 PRO 30 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2dhyA14 PRO 30 HD2 0.04 -0.01 0.22 -0.04 3.68 3.88 2dhyA14 PRO 30 HD3 -0.02 0.37 -0.11 -0.04 3.65 3.85 2dhyA14 ASN 31 H 0.09 0.12 0.00 -0.55 8.53 8.20 2dhyA14 ASN 31 HA 0.05 0.05 0.38 -0.75 4.76 4.49 2dhyA14 ASN 31 HB2 0.05 0.00 0.02 -0.04 2.88 2.91 2dhyA14 ASN 31 HB3 0.06 0.00 0.11 -0.04 2.79 2.92 2dhyA14 ASN 31 HD21 0.08 0.01 0.10 -0.04 7.03 7.18 2dhyA14 ASN 31 HD22 0.20 0.06 0.05 -0.04 7.74 8.00 2dhyA14 MET 32 H 0.14 -0.02 -0.56 -0.55 8.47 7.49 2dhyA14 MET 32 HA 0.03 0.01 0.26 -0.75 4.52 4.07 2dhyA14 MET 32 HB2 0.14 0.43 -0.05 -0.04 2.15 2.63 2dhyA14 MET 32 HB3 0.01 -0.18 -0.02 -0.04 2.03 1.80 2dhyA14 MET 32 HG2 0.07 0.01 -0.02 -0.04 2.63 2.65 2dhyA14 MET 32 HG3 -0.21 0.00 -0.01 -0.04 2.56 2.29 2dhyA14 MET 32 HE3 -0.19 0.03 -0.02 -0.04 2.10 1.87 2dhyA14 ASP 33 H 0.01 0.06 0.19 -0.55 8.40 8.11 2dhyA14 ASP 33 HA 0.08 0.40 1.04 -0.75 4.63 5.40 2dhyA14 ASP 33 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 2dhyA14 ASP 33 HB3 0.05 -0.31 0.05 -0.04 2.70 2.45 2dhyA14 TYR 34 H 0.22 0.32 0.15 -0.55 8.29 8.43 2dhyA14 TYR 34 HA 0.06 0.07 0.34 -0.75 4.56 4.28 2dhyA14 TYR 34 HB2 0.04 0.10 0.17 -0.04 3.06 3.33 2dhyA14 TYR 34 HB3 0.03 0.01 0.04 -0.04 2.98 3.02 2dhyA14 TYR 34 HD2 0.06 0.04 -0.05 -0.04 7.15 7.16 2dhyA14 TYR 34 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 2dhyA14 ASP 35 H 0.12 0.08 -0.40 -0.55 8.40 7.66 2dhyA14 ASP 35 HA 0.05 0.11 0.44 -0.75 4.63 4.46 2dhyA14 ASP 35 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 2dhyA14 ASP 35 HB3 0.02 0.07 -0.08 -0.04 2.70 2.67 2dhyA14 ILE 36 H 0.00 0.14 -0.12 -0.55 8.25 7.73 2dhyA14 ILE 36 HA -0.06 0.10 0.52 -0.75 4.18 3.98 2dhyA14 ILE 36 HB -0.05 -0.13 0.27 -0.04 1.89 1.94 2dhyA14 ILE 36 HG12 -0.00 -0.07 0.10 -0.04 1.49 1.48 2dhyA14 ILE 36 HG13 -0.02 0.11 0.04 -0.04 1.21 1.29 2dhyA14 ILE 36 HG23 -0.10 0.02 -0.04 -0.04 0.93 0.77 2dhyA14 ILE 36 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 2dhyA14 ILE 37 H -0.09 0.66 0.06 -0.55 8.25 8.34 2dhyA14 ILE 37 HA -0.32 0.06 0.33 -0.75 4.18 3.50 2dhyA14 ILE 37 HB -0.12 0.01 0.04 -0.04 1.89 1.77 2dhyA14 ILE 37 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.32 2dhyA14 ILE 37 HG13 -0.13 -0.07 -0.02 -0.04 1.21 0.95 2dhyA14 ILE 37 HG23 -0.21 -0.02 -0.12 -0.04 0.93 0.54 2dhyA14 ILE 37 HD13 0.10 0.03 -0.45 -0.04 0.88 0.51 2dhyA14 GLU 38 H -0.17 0.50 -0.31 -0.55 8.60 8.07 2dhyA14 GLU 38 HA -0.14 -0.05 0.42 -0.75 4.29 3.77 2dhyA14 GLU 38 HB2 -0.09 0.14 0.18 -0.04 2.09 2.28 2dhyA14 GLU 38 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 2dhyA14 GLU 38 HG2 -0.30 -0.09 0.05 -0.04 2.34 1.96 2dhyA14 GLU 38 HG3 -0.38 0.05 0.06 -0.04 2.34 2.03 2dhyA14 CYS 39 H -0.08 0.57 -0.16 -0.55 8.50 8.28 2dhyA14 CYS 39 HA -0.04 -0.04 0.38 -0.75 4.58 4.12 2dhyA14 CYS 39 HB2 -0.07 0.09 0.38 -0.04 2.97 3.33 2dhyA14 CYS 39 HB3 -0.06 -0.04 0.02 -0.04 2.97 2.86 2dhyA14 VAL 40 H -0.15 0.62 -0.24 -0.55 8.24 7.93 2dhyA14 VAL 40 HA -0.11 0.03 0.41 -0.75 4.13 3.70 2dhyA14 VAL 40 HB -0.28 0.12 0.16 -0.04 2.12 2.07 2dhyA14 VAL 40 HG13 -0.17 0.01 -0.00 -0.04 0.97 0.76 2dhyA14 VAL 40 HG23 -0.18 -0.00 -0.03 -0.04 0.95 0.70 2dhyA14 LEU 41 H -0.20 0.54 0.02 -0.55 8.37 8.18 2dhyA14 LEU 41 HA -0.13 -0.09 0.35 -0.75 4.35 3.73 2dhyA14 LEU 41 HB2 -0.14 0.16 0.31 -0.04 1.64 1.93 2dhyA14 LEU 41 HB3 -0.16 -0.12 0.05 -0.04 1.64 1.36 2dhyA14 LEU 41 HG -0.30 0.25 0.02 -0.04 1.64 1.57 2dhyA14 LEU 41 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.68 2dhyA14 LEU 41 HD23 0.00 -0.05 -0.05 -0.04 0.89 0.75 2dhyA14 ARG 42 H -0.07 0.77 -0.12 -0.55 8.46 8.49 2dhyA14 ARG 42 HA -0.03 -0.08 0.59 -0.75 4.34 4.07 2dhyA14 ARG 42 HB2 -0.02 0.11 0.10 -0.04 1.90 2.06 2dhyA14 ARG 42 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 2dhyA14 ARG 42 HG2 0.01 -0.15 0.00 -0.04 1.67 1.49 2dhyA14 ARG 42 HG3 -0.00 0.08 -0.09 -0.04 1.67 1.62 2dhyA14 ARG 42 HD2 0.02 0.04 -0.01 -0.04 3.22 3.22 2dhyA14 ARG 42 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.20 2dhyA14 ALA 43 H -0.05 1.02 0.19 -0.55 8.40 9.01 2dhyA14 ALA 43 HA -0.03 -0.04 0.35 -0.75 4.34 3.86 2dhyA14 ALA 43 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.40 2dhyA14 ASN 44 H -0.06 0.43 -0.69 -0.55 8.53 7.66 2dhyA14 ASN 44 HA -0.04 0.11 0.77 -0.75 4.76 4.85 2dhyA14 ASN 44 HB2 -0.06 0.02 -0.03 -0.04 2.88 2.77 2dhyA14 ASN 44 HB3 -0.04 -0.09 -0.05 -0.04 2.79 2.57 2dhyA14 ASN 44 HD21 -0.08 0.77 0.07 -0.04 7.03 7.74 2dhyA14 ASN 44 HD22 -0.08 -0.11 -0.12 -0.04 7.74 7.39 2dhyA14 SER 45 H -0.04 0.08 -0.04 -0.55 8.46 7.91 2dhyA14 SER 45 HA -0.02 -0.11 0.50 -0.75 4.49 4.11 2dhyA14 SER 45 HB2 -0.02 0.07 -0.37 -0.04 3.95 3.59 2dhyA14 SER 45 HB3 -0.01 0.03 0.46 -0.04 3.93 4.37 2dhyA14 GLY 46 H -0.05 0.11 0.09 -0.55 8.43 8.03 2dhyA14 GLY 46 HA2 -0.09 -0.11 0.33 -0.51 4.01 3.64 2dhyA14 GLY 46 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 2dhyA14 ALA 47 H -0.04 0.13 -0.15 -0.55 8.40 7.79 2dhyA14 ALA 47 HA -0.01 0.11 0.66 -0.75 4.34 4.35 2dhyA14 ALA 47 HB3 -0.02 0.08 -0.15 -0.04 1.41 1.28 2dhyA14 VAL 48 H 0.03 0.25 0.07 -0.55 8.24 8.03 2dhyA14 VAL 48 HA 0.27 0.11 0.47 -0.75 4.13 4.22 2dhyA14 VAL 48 HB 0.03 -0.01 0.17 -0.04 2.12 2.26 2dhyA14 VAL 48 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 2dhyA14 VAL 48 HG23 0.03 0.01 0.05 -0.04 0.95 1.00 2dhyA14 ASP 49 H 0.04 0.15 0.03 -0.55 8.40 8.07 2dhyA14 ASP 49 HA 0.05 0.07 0.30 -0.75 4.63 4.29 2dhyA14 ASP 49 HB2 0.01 -0.00 0.01 -0.04 2.71 2.69 2dhyA14 ASP 49 HB3 0.02 0.08 0.01 -0.04 2.70 2.76 2dhyA14 ALA 50 H 0.02 -0.05 -1.04 -0.55 8.40 6.78 2dhyA14 ALA 50 HA -0.01 0.12 0.66 -0.75 4.34 4.36 2dhyA14 ALA 50 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2dhyA14 THR 51 H -0.03 0.99 0.25 -0.55 8.28 8.95 2dhyA14 THR 51 HA -0.17 -0.01 0.28 -0.75 4.39 3.73 2dhyA14 THR 51 HB -0.06 -0.07 0.14 -0.04 4.32 4.30 2dhyA14 THR 51 HG23 -0.71 -0.04 0.02 -0.04 1.22 0.45 2dhyA14 ILE 52 H 0.04 0.58 -0.75 -0.55 8.25 7.57 2dhyA14 ILE 52 HA 0.02 0.03 0.43 -0.75 4.18 3.90 2dhyA14 ILE 52 HB 0.10 0.11 0.02 -0.04 1.89 2.07 2dhyA14 ILE 52 HG12 0.41 -0.01 -0.09 -0.04 1.49 1.76 2dhyA14 ILE 52 HG13 0.37 0.04 -0.15 -0.04 1.21 1.43 2dhyA14 ILE 52 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 2dhyA14 ILE 52 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 2dhyA14 ASP 53 H 0.02 0.32 0.06 -0.55 8.40 8.25 2dhyA14 ASP 53 HA 0.03 -0.01 0.34 -0.75 4.63 4.23 2dhyA14 ASP 53 HB2 0.01 0.09 0.24 -0.04 2.71 3.01 2dhyA14 ASP 53 HB3 -0.02 0.05 0.06 -0.04 2.70 2.76 2dhyA14 GLN 54 H -0.07 0.53 -0.64 -0.55 8.47 7.74 2dhyA14 GLN 54 HA -0.07 -0.00 0.36 -0.75 4.36 3.90 2dhyA14 GLN 54 HB2 -0.14 0.09 0.01 -0.04 2.15 2.07 2dhyA14 GLN 54 HB3 -0.15 -0.03 -0.02 -0.04 2.02 1.78 2dhyA14 GLN 54 HG2 -0.06 -0.02 -0.09 -0.04 2.40 2.19 2dhyA14 GLN 54 HG3 -0.08 0.00 -0.12 -0.04 2.39 2.14 2dhyA14 GLN 54 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.83 2dhyA14 GLN 54 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.55 2dhyA14 LEU 55 H -0.27 0.57 0.12 -0.55 8.37 8.24 2dhyA14 LEU 55 HA -0.32 -0.06 0.32 -0.75 4.35 3.54 2dhyA14 LEU 55 HB2 -0.91 0.07 0.12 -0.04 1.64 0.88 2dhyA14 LEU 55 HB3 -1.16 -0.06 0.04 -0.04 1.64 0.43 2dhyA14 LEU 55 HG -0.44 0.25 0.21 -0.04 1.64 1.63 2dhyA14 LEU 55 HD13 -0.67 -0.04 -0.01 -0.04 0.93 0.16 2dhyA14 LEU 55 HD23 -0.33 -0.04 -0.04 -0.04 0.89 0.43 2dhyA14 LEU 56 H -0.11 0.69 -0.56 -0.55 8.37 7.84 2dhyA14 LEU 56 HA 0.23 0.01 0.34 -0.75 4.35 4.17 2dhyA14 LEU 56 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 2dhyA14 LEU 56 HB3 0.09 -0.04 0.00 -0.04 1.64 1.64 2dhyA14 LEU 56 HG 0.33 0.01 -0.15 -0.04 1.64 1.79 2dhyA14 LEU 56 HD13 0.10 -0.05 -0.32 -0.04 0.93 0.61 2dhyA14 LEU 56 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.00 2dhyA14 GLN 57 H -0.01 0.65 0.17 -0.55 8.47 8.73 2dhyA14 GLN 57 HA 0.01 -0.05 0.41 -0.75 4.36 3.97 2dhyA14 GLN 57 HB2 -0.03 0.10 0.23 -0.04 2.15 2.41 2dhyA14 GLN 57 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.92 2dhyA14 GLN 57 HG2 0.00 -0.07 0.09 -0.04 2.40 2.38 2dhyA14 GLN 57 HG3 -0.00 0.12 0.17 -0.04 2.39 2.64 2dhyA14 GLN 57 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2dhyA14 GLN 57 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2dhyA14 MET 58 H -0.06 0.62 -0.06 -0.55 8.47 8.42 2dhyA14 MET 58 HA -0.03 -0.06 0.28 -0.75 4.52 3.95 2dhyA14 MET 58 HB2 -0.12 0.09 0.02 -0.04 2.15 2.10 2dhyA14 MET 58 HB3 -0.07 -0.05 -0.07 -0.04 2.03 1.80 2dhyA14 MET 58 HG2 -0.07 -0.05 -0.04 -0.04 2.63 2.44 2dhyA14 MET 58 HG3 -0.07 -0.01 0.00 -0.04 2.56 2.44 2dhyA14 MET 58 HE3 -0.14 -0.01 -0.08 -0.04 2.10 1.83 2dhyA14 ASN 59 H -0.02 0.56 -0.32 -0.55 8.53 8.20 2dhyA14 ASN 59 HA 0.03 -0.05 0.41 -0.75 4.76 4.39 2dhyA14 ASN 59 HB2 0.11 0.17 0.20 -0.04 2.88 3.32 2dhyA14 ASN 59 HB3 0.13 0.02 0.07 -0.04 2.79 2.97 2dhyA14 ASN 59 HD21 0.36 0.01 0.01 -0.04 7.03 7.36 2dhyA14 ASN 59 HD22 0.19 -0.10 0.01 -0.04 7.74 7.80 2dhyA14 LEU 60 H 0.04 0.55 0.06 -0.55 8.37 8.47 2dhyA14 LEU 60 HA 0.03 -0.05 0.38 -0.75 4.35 3.96 2dhyA14 LEU 60 HB2 0.02 -0.04 0.27 -0.04 1.64 1.85 2dhyA14 LEU 60 HB3 0.02 -0.10 -0.01 -0.04 1.64 1.51 2dhyA14 LEU 60 HG 0.06 0.25 -0.05 -0.04 1.64 1.86 2dhyA14 LEU 60 HD13 0.03 -0.07 -0.17 -0.04 0.93 0.68 2dhyA14 LEU 60 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 2dhyA14 GLU 61 H 0.01 0.46 0.01 -0.55 8.60 8.53 2dhyA14 GLU 61 HA -0.00 -0.13 0.29 -0.75 4.29 3.69 2dhyA14 GLU 61 HB2 0.00 0.21 -0.19 -0.04 2.09 2.07 2dhyA14 GLU 61 HB3 0.01 0.16 0.22 -0.04 1.99 2.34 2dhyA14 GLU 61 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2dhyA14 GLU 61 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.20 2dhyA14 SER 62 H 0.00 -0.08 0.05 -0.55 8.46 7.88 2dhyA14 SER 62 HA 0.00 0.28 0.87 -0.75 4.49 4.89 2dhyA14 SER 62 HB2 0.00 -0.11 0.10 -0.04 3.95 3.91 2dhyA14 SER 62 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 2dhyA14 GLY 63 H -0.00 -0.06 0.09 -0.55 8.43 7.91 2dhyA14 GLY 63 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2dhyA14 GLY 63 HA3 -0.00 0.00 0.25 -0.51 4.01 3.75 2dhyA14 PRO 64 HA -0.00 0.12 0.52 -0.51 4.44 4.57 2dhyA14 PRO 64 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2dhyA14 PRO 64 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2dhyA14 PRO 64 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 2dhyA14 PRO 64 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2dhyA14 PRO 64 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 2dhyA14 PRO 64 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 2dhyA14 SER 65 H -0.00 0.20 0.11 -0.55 8.46 8.23 2dhyA14 SER 65 HA -0.00 0.20 0.92 -0.75 4.49 4.85 2dhyA14 SER 65 HB2 -0.01 -0.01 -0.18 -0.04 3.95 3.72 2dhyA14 SER 65 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 2dhyA14 SER 66 H -0.00 0.18 0.12 -0.55 8.46 8.21 2dhyA14 SER 66 HA -0.00 0.13 0.72 -0.75 4.49 4.59 2dhyA14 SER 66 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.01 2dhyA14 SER 66 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 2dhyA14 GLY 67 H -0.00 0.35 0.08 -0.55 8.43 8.31 2dhyA14 GLY 67 HA2 0.00 0.06 0.14 -0.51 4.01 3.70 2dhyA14 GLY 67 HA3 -0.00 0.17 0.34 -0.51 4.01 4.01