============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 18.290 -6.958 5.572 -99.200 -91.000 PHE 22 1.000 7.686 3.466 -5.409 -99.200 -91.000 PHE 28 1.000 5.297 3.201 -1.564 -99.200 -91.000 TRP 29 1.040 9.376 5.902 0.383 -99.200 -91.000 TRP6 29 1.020 8.231 3.925 1.106 -99.200 -91.000 TYR 32 0.840 7.332 2.819 4.735 -99.200 -91.000 HIS 41 0.900 -12.796 2.752 9.476 -99.200 -91.000 HIS 48 0.900 -12.834 -6.721 7.333 -99.200 -91.000 TYR 55 0.840 -6.113 3.999 0.053 -99.200 -91.000 PHE 63 1.000 -24.018 -3.974 2.423 -99.200 -91.000 PHE 70 1.000 -23.920 2.900 -5.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA14 ALA 1 HA 0.05 0.01 0.21 -0.75 4.34 3.85 1wheA14 ALA 1 HB3 0.09 -0.02 0.03 -0.04 1.41 1.48 1wheA14 ASN 2 H 0.14 0.10 0.02 -0.55 8.53 8.24 1wheA14 ASN 2 HA 0.05 0.23 0.89 -0.75 4.76 5.18 1wheA14 ASN 2 HB2 0.03 -0.06 0.15 -0.04 2.88 2.96 1wheA14 ASN 2 HB3 0.03 0.05 0.07 -0.04 2.79 2.90 1wheA14 ASN 2 HD21 0.04 -0.09 0.08 -0.04 7.03 7.02 1wheA14 ASN 2 HD22 0.06 0.05 0.03 -0.04 7.74 7.84 1wheA14 SER 3 H 0.04 0.13 0.04 -0.55 8.46 8.13 1wheA14 SER 3 HA 0.05 0.22 0.82 -0.75 4.49 4.82 1wheA14 SER 3 HB2 -0.01 0.05 0.17 -0.04 3.95 4.12 1wheA14 SER 3 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 1wheA14 PHE 4 H 0.19 0.23 -0.46 -0.55 8.34 7.76 1wheA14 PHE 4 HA 0.02 0.15 0.57 -0.75 4.62 4.61 1wheA14 PHE 4 HB2 0.02 0.18 0.02 -0.04 3.15 3.33 1wheA14 PHE 4 HB3 0.02 -0.16 0.09 -0.04 3.06 2.97 1wheA14 PHE 4 HD2 0.03 -0.00 -0.10 -0.04 7.28 7.16 1wheA14 PHE 4 HE2 0.03 0.04 0.02 -0.04 7.38 7.43 1wheA14 PHE 4 HZ 0.03 0.09 0.06 -0.04 7.32 7.45 1wheA14 LEU 5 H 0.24 0.14 -0.02 -0.55 8.37 8.19 1wheA14 LEU 5 HA 0.16 0.09 0.24 -0.75 4.35 4.09 1wheA14 LEU 5 HB2 0.09 -0.04 0.04 -0.04 1.64 1.68 1wheA14 LEU 5 HB3 0.11 -0.03 0.06 -0.04 1.64 1.74 1wheA14 LEU 5 HG 0.06 0.04 0.03 -0.04 1.64 1.74 1wheA14 LEU 5 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 1wheA14 LEU 5 HD23 0.09 0.02 -0.01 -0.04 0.89 0.94 1wheA14 VAL 8 H 0.02 0.18 0.10 -0.55 8.24 7.99 1wheA14 VAL 8 HA -0.00 -0.08 0.25 -0.75 4.13 3.54 1wheA14 VAL 8 HB 0.05 -0.10 0.02 -0.04 2.12 2.05 1wheA14 VAL 8 HG13 0.08 -0.02 -0.00 -0.04 0.97 0.98 1wheA14 VAL 8 HG23 0.05 -0.05 -0.35 -0.04 0.95 0.56 1wheA14 LYS 9 H 0.01 0.08 0.13 -0.55 8.42 8.09 1wheA14 LYS 9 HA -0.00 0.01 0.41 -0.75 4.32 3.98 1wheA14 LYS 9 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 1wheA14 LYS 9 HB3 -0.01 0.10 0.05 -0.04 1.79 1.89 1wheA14 LYS 9 HG2 -0.00 -0.05 0.13 -0.04 1.46 1.51 1wheA14 LYS 9 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 1wheA14 LYS 9 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1wheA14 LYS 9 HD3 -0.01 0.06 0.08 -0.04 1.68 1.76 1wheA14 LYS 9 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1wheA14 LYS 9 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1wheA14 GLN 10 H 0.01 -0.03 -0.30 -0.55 8.47 7.60 1wheA14 GLN 10 HA 0.01 -0.14 0.26 -0.75 4.36 3.73 1wheA14 GLN 10 HB2 0.01 0.20 -0.30 -0.04 2.15 2.01 1wheA14 GLN 10 HB3 -0.00 0.10 0.34 -0.04 2.02 2.41 1wheA14 GLN 10 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 1wheA14 GLN 10 HG3 0.01 -0.11 0.08 -0.04 2.39 2.33 1wheA14 GLN 10 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1wheA14 GLN 10 HE22 0.02 -0.08 0.02 -0.04 7.69 7.61 1wheA14 GLY 11 H -0.01 0.03 0.06 -0.55 8.43 7.96 1wheA14 GLY 11 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.84 1wheA14 GLY 11 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 1wheA14 ASN 12 H -0.10 0.27 0.18 -0.55 8.53 8.33 1wheA14 ASN 12 HA -0.15 0.07 0.29 -0.75 4.76 4.21 1wheA14 ASN 12 HB2 -0.05 0.09 -0.70 -0.04 2.88 2.18 1wheA14 ASN 12 HB3 -0.08 -0.33 0.06 -0.04 2.79 2.41 1wheA14 ASN 12 HD21 -0.05 -0.10 0.10 -0.04 7.03 6.94 1wheA14 ASN 12 HD22 -0.04 0.43 0.19 -0.04 7.74 8.27 1wheA14 LEU 13 H -0.18 0.10 0.15 -0.55 8.37 7.89 1wheA14 LEU 13 HA -0.35 0.34 0.79 -0.75 4.35 4.37 1wheA14 LEU 13 HB2 -0.33 -0.01 0.11 -0.04 1.64 1.37 1wheA14 LEU 13 HB3 -0.63 0.04 0.09 -0.04 1.64 1.10 1wheA14 LEU 13 HG -0.60 -0.03 -0.39 -0.04 1.64 0.57 1wheA14 LEU 13 HD13 -0.37 0.00 -0.02 -0.04 0.93 0.50 1wheA14 LEU 13 HD23 -1.87 0.04 -0.00 -0.04 0.89 -0.99 1wheA14 ARG 15 H -0.03 0.11 -0.00 -0.55 8.46 7.99 1wheA14 ARG 15 HA 0.03 0.03 0.00 -0.75 4.34 3.64 1wheA14 ARG 15 HB2 -0.02 0.09 0.03 -0.04 1.90 1.97 1wheA14 ARG 15 HB3 -0.00 0.03 0.05 -0.04 1.80 1.83 1wheA14 ARG 15 HG2 -0.03 -0.09 0.07 -0.04 1.67 1.59 1wheA14 ARG 15 HG3 -0.02 0.07 0.04 -0.04 1.67 1.72 1wheA14 ARG 15 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 1wheA14 ARG 15 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1wheA14 CYS 17 H 0.06 0.21 0.01 -0.55 8.50 8.23 1wheA14 CYS 17 HA 0.10 0.01 0.10 -0.75 4.58 4.04 1wheA14 CYS 17 HB2 0.09 0.02 0.18 -0.04 2.97 3.22 1wheA14 CYS 17 HB3 0.14 -0.07 -0.13 -0.04 2.97 2.87 1wheA14 LEU 18 H 0.10 0.14 0.01 -0.55 8.37 8.08 1wheA14 LEU 18 HA 0.23 0.15 0.03 -0.75 4.35 4.01 1wheA14 LEU 18 HB2 0.24 0.08 0.00 -0.04 1.64 1.92 1wheA14 LEU 18 HB3 0.04 -0.10 -0.10 -0.04 1.64 1.45 1wheA14 LEU 18 HG 0.12 0.16 0.03 -0.04 1.64 1.90 1wheA14 LEU 18 HD13 0.04 -0.04 -0.21 -0.04 0.93 0.68 1wheA14 LEU 18 HD23 0.16 -0.05 0.02 -0.04 0.89 0.98 1wheA14 ALA 21 H 0.14 0.05 0.07 -0.55 8.40 8.11 1wheA14 ALA 21 HA 0.12 -0.05 0.25 -0.75 4.34 3.91 1wheA14 ALA 21 HB3 0.11 -0.04 0.08 -0.04 1.41 1.51 1wheA14 CYS 22 H 0.18 0.29 0.26 -0.55 8.50 8.68 1wheA14 CYS 22 HA 0.26 0.19 0.87 -0.75 4.58 5.14 1wheA14 CYS 22 HB2 0.19 0.21 -0.08 -0.04 2.97 3.25 1wheA14 CYS 22 HB3 0.19 -0.23 -0.02 -0.04 2.97 2.87 1wheA14 SER 23 H -0.02 0.02 0.01 -0.55 8.46 7.93 1wheA14 SER 23 HA 0.05 0.21 0.53 -0.75 4.49 4.53 1wheA14 SER 23 HB2 -0.07 0.09 0.07 -0.04 3.95 4.00 1wheA14 SER 23 HB3 -0.04 -0.11 0.20 -0.04 3.93 3.94 1wheA14 LEU 24 H 0.08 0.06 0.04 -0.55 8.37 7.99 1wheA14 LEU 24 HA 0.18 -0.01 0.07 -0.75 4.35 3.83 1wheA14 LEU 24 HB2 0.46 -0.09 0.03 -0.04 1.64 2.00 1wheA14 LEU 24 HB3 0.49 0.35 0.29 -0.04 1.64 2.73 1wheA14 LEU 24 HG 0.14 -0.23 -0.63 -0.04 1.64 0.88 1wheA14 LEU 24 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.05 1wheA14 LEU 24 HD23 0.19 0.08 -0.09 -0.04 0.89 1.03 1wheA14 ALA 27 H 0.05 0.14 0.02 -0.55 8.40 8.06 1wheA14 ALA 27 HA 0.02 -0.00 0.16 -0.75 4.34 3.76 1wheA14 ALA 27 HB3 0.02 -0.00 -0.24 -0.04 1.41 1.14 1wheA14 ARG 28 H -0.00 0.18 1.37 -0.55 8.46 9.46 1wheA14 ARG 28 HA -0.54 0.13 0.31 -0.75 4.34 3.48 1wheA14 ARG 28 HB2 0.04 -0.02 0.15 -0.04 1.90 2.03 1wheA14 ARG 28 HB3 0.13 0.21 0.21 -0.04 1.80 2.31 1wheA14 ARG 28 HG2 0.03 -0.05 0.17 -0.04 1.67 1.79 1wheA14 ARG 28 HG3 0.02 -0.03 0.11 -0.04 1.67 1.72 1wheA14 ARG 28 HD2 0.13 0.09 0.09 -0.04 3.22 3.49 1wheA14 ARG 28 HD3 0.06 -0.03 0.05 -0.04 3.22 3.26 1wheA14 VAL 30 H 0.05 0.20 -0.30 -0.55 8.24 7.65 1wheA14 VAL 30 HA 0.02 -0.06 0.25 -0.75 4.13 3.58 1wheA14 VAL 30 HB -0.03 -0.09 0.20 -0.04 2.12 2.16 1wheA14 VAL 30 HG13 0.02 -0.04 0.10 -0.04 0.97 1.00 1wheA14 VAL 30 HG23 0.06 0.09 0.11 -0.04 0.95 1.17 1wheA14 PHE 31 H 0.14 0.14 0.35 -0.55 8.34 8.42 1wheA14 PHE 31 HA -0.14 0.21 0.75 -0.75 4.62 4.69 1wheA14 PHE 31 HB2 -0.11 0.19 0.17 -0.04 3.15 3.37 1wheA14 PHE 31 HB3 -0.08 -0.05 0.18 -0.04 3.06 3.06 1wheA14 PHE 31 HD2 -0.18 -0.10 -0.48 -0.04 7.28 6.48 1wheA14 PHE 31 HE2 -0.56 -0.02 -0.02 -0.04 7.38 6.73 1wheA14 PHE 31 HZ -1.96 0.07 0.02 -0.04 7.32 5.41 1wheA14 ASP 33 H 0.05 0.10 0.14 -0.55 8.40 8.15 1wheA14 ASP 33 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 1wheA14 ASP 33 HB2 0.04 -0.04 -0.05 -0.04 2.71 2.62 1wheA14 ASP 33 HB3 0.02 -0.10 0.03 -0.04 2.70 2.61 1wheA14 ALA 34 H 0.04 0.19 0.11 -0.55 8.40 8.19 1wheA14 ALA 34 HA 0.07 0.17 0.46 -0.75 4.34 4.29 1wheA14 ALA 34 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1wheA14 GLN 36 H 0.10 0.11 -0.11 -0.55 8.47 8.02 1wheA14 GLN 36 HA 0.18 -0.01 0.29 -0.75 4.36 4.06 1wheA14 GLN 36 HB2 0.24 -0.00 0.04 -0.04 2.15 2.39 1wheA14 GLN 36 HB3 0.44 0.02 -0.05 -0.04 2.02 2.38 1wheA14 GLN 36 HG2 -0.15 0.03 0.01 -0.04 2.40 2.25 1wheA14 GLN 36 HG3 0.03 0.01 0.05 -0.04 2.39 2.43 1wheA14 GLN 36 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1wheA14 GLN 36 HE22 0.04 0.01 0.05 -0.04 7.69 7.75 1wheA14 THR 37 H 0.19 0.34 -0.47 -0.55 8.28 7.79 1wheA14 THR 37 HA 0.20 -0.12 0.42 -0.75 4.39 4.13 1wheA14 THR 37 HB 0.10 -0.04 0.10 -0.04 4.32 4.43 1wheA14 THR 37 HG23 0.10 0.02 0.12 -0.04 1.22 1.42 1wheA14 ASP 38 H 0.13 0.21 -0.01 -0.55 8.40 8.17 1wheA14 ASP 38 HA 0.08 0.07 0.30 -0.75 4.63 4.33 1wheA14 ASP 38 HB2 0.07 0.26 0.14 -0.04 2.71 3.14 1wheA14 ASP 38 HB3 0.08 -0.05 0.02 -0.04 2.70 2.71 1wheA14 PHE 40 H 0.33 0.08 0.12 -0.55 8.34 8.32 1wheA14 PHE 40 HA 0.21 -0.15 0.33 -0.75 4.62 4.26 1wheA14 PHE 40 HB2 0.20 -0.09 0.11 -0.04 3.15 3.33 1wheA14 PHE 40 HB3 0.19 0.02 0.03 -0.04 3.06 3.26 1wheA14 PHE 40 HD2 -0.29 -0.00 0.07 -0.04 7.28 7.02 1wheA14 PHE 40 HE2 -1.07 -0.03 -0.00 -0.04 7.38 6.24 1wheA14 PHE 40 HZ -0.50 0.02 0.01 -0.04 7.32 6.80 1wheA14 TRP 41 H 0.44 0.12 0.03 -0.55 7.97 8.01 1wheA14 TRP 41 HA -0.36 0.04 0.58 -0.75 4.62 4.14 1wheA14 TRP 41 HB2 -0.14 0.02 0.18 -0.04 3.23 3.24 1wheA14 TRP 41 HB3 -0.11 -0.28 0.29 -0.04 3.23 3.10 1wheA14 TRP 41 HD1 -0.10 0.00 0.06 -0.04 7.22 7.15 1wheA14 TRP 41 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.14 1wheA14 TRP 41 HE3 -1.90 -0.07 -0.61 -0.04 7.59 4.97 1wheA14 TRP 41 HZ2 -0.06 0.03 -0.02 -0.04 7.44 7.36 1wheA14 TRP 41 HZ3 -1.75 -0.00 -0.05 -0.04 7.13 5.29 1wheA14 TRP 41 HH2 -1.17 0.21 0.01 -0.04 7.19 6.20 1wheA14 SER 42 H 0.17 0.10 0.10 -0.55 8.46 8.28 1wheA14 SER 42 HA 0.04 -0.01 0.41 -0.75 4.49 4.18 1wheA14 SER 42 HB2 0.09 0.24 -0.25 -0.04 3.95 3.99 1wheA14 SER 42 HB3 0.03 0.12 0.33 -0.04 3.93 4.37 1wheA14 LYS 43 H -0.11 0.40 -1.06 -0.55 8.42 7.10 1wheA14 LYS 43 HA -0.18 0.11 0.41 -0.75 4.32 3.91 1wheA14 LYS 43 HB2 -0.10 -0.00 0.08 -0.04 1.87 1.81 1wheA14 LYS 43 HB3 -0.07 0.08 -0.30 -0.04 1.79 1.46 1wheA14 LYS 43 HG2 -0.08 0.04 -0.24 -0.04 1.46 1.14 1wheA14 LYS 43 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1wheA14 LYS 43 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 1wheA14 LYS 43 HD3 -0.02 0.04 -0.15 -0.04 1.68 1.51 1wheA14 LYS 43 HE2 -0.01 -0.10 -0.07 -0.04 2.99 2.78 1wheA14 LYS 43 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1wheA14 TYR 44 H -0.52 -0.01 -0.13 -0.55 8.29 7.08 1wheA14 TYR 44 HA -0.64 0.04 0.37 -0.75 4.56 3.58 1wheA14 TYR 44 HB2 -3.26 -0.02 0.12 -0.04 3.06 -0.14 1wheA14 TYR 44 HB3 -1.60 -0.01 0.14 -0.04 2.98 1.47 1wheA14 TYR 44 HD2 -0.68 -0.11 -0.02 -0.04 7.15 6.29 1wheA14 TYR 44 HE2 -0.00 0.04 0.01 -0.04 6.85 6.85 1wheA14 LYS 45 H -0.14 0.06 0.31 -0.55 8.42 8.09 1wheA14 LYS 45 HA -0.44 0.13 0.75 -0.75 4.32 4.01 1wheA14 LYS 45 HB2 -0.15 0.05 0.06 -0.04 1.87 1.79 1wheA14 LYS 45 HB3 -0.16 -0.06 0.18 -0.04 1.79 1.71 1wheA14 LYS 45 HG2 -0.33 0.03 -0.89 -0.04 1.46 0.23 1wheA14 LYS 45 HG3 -0.18 -0.07 -0.11 -0.04 1.46 1.06 1wheA14 LYS 45 HD2 -0.29 0.02 0.08 -0.04 1.69 1.46 1wheA14 LYS 45 HD3 -0.23 -0.05 -0.05 -0.04 1.68 1.31 1wheA14 LYS 45 HE2 -0.13 -0.01 0.00 -0.04 2.99 2.82 1wheA14 LYS 45 HE3 -0.14 -0.01 0.05 -0.04 2.99 2.86 1wheA14 ASP 46 H 0.05 -0.04 0.06 -0.55 8.40 7.93 1wheA14 ASP 46 HA 0.10 -0.14 0.42 -0.75 4.63 4.27 1wheA14 ASP 46 HB2 -0.02 0.02 -0.39 -0.04 2.71 2.28 1wheA14 ASP 46 HB3 -0.01 0.07 0.42 -0.04 2.70 3.14 1wheA14 GLY 47 H 0.09 -0.09 0.20 -0.55 8.43 8.08 1wheA14 GLY 47 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 1wheA14 GLY 47 HA3 0.08 0.05 0.37 -0.51 4.01 4.00 1wheA14 ASP 48 H -0.02 0.18 0.08 -0.55 8.40 8.09 1wheA14 ASP 48 HA -0.06 0.23 0.59 -0.75 4.63 4.64 1wheA14 ASP 48 HB2 -0.06 -0.00 0.22 -0.04 2.71 2.82 1wheA14 ASP 48 HB3 -0.06 -0.04 0.20 -0.04 2.70 2.76 1wheA14 GLN 49 H -0.08 0.54 -0.79 -0.55 8.47 7.59 1wheA14 GLN 49 HA -0.83 0.07 0.25 -0.75 4.36 3.09 1wheA14 GLN 49 HB2 -0.02 0.04 -0.14 -0.04 2.15 1.98 1wheA14 GLN 49 HB3 -0.21 -0.04 -0.02 -0.04 2.02 1.70 1wheA14 GLN 49 HG2 0.06 0.14 -0.19 -0.04 2.40 2.37 1wheA14 GLN 49 HG3 0.33 0.29 -0.14 -0.04 2.39 2.84 1wheA14 GLN 49 HE21 0.31 -0.13 -0.06 -0.04 6.97 7.04 1wheA14 GLN 49 HE22 0.30 0.09 0.03 -0.04 7.69 8.07 1wheA14 CYS 50 H -0.16 0.04 -0.95 -0.55 8.50 6.88 1wheA14 CYS 50 HA -0.27 0.11 0.65 -0.75 4.58 4.31 1wheA14 CYS 50 HB2 -0.14 -0.02 -0.31 -0.04 2.97 2.45 1wheA14 CYS 50 HB3 -0.22 0.05 0.05 -0.04 2.97 2.81 1wheA14 GLU 51 H -0.14 0.41 -0.05 -0.55 8.60 8.28 1wheA14 GLU 51 HA -0.00 0.18 0.61 -0.75 4.29 4.32 1wheA14 GLU 51 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 1wheA14 GLU 51 HB3 -0.06 0.14 0.25 -0.04 1.99 2.28 1wheA14 GLU 51 HG2 -0.02 -0.14 0.08 -0.04 2.34 2.22 1wheA14 GLU 51 HG3 0.01 0.07 -0.33 -0.04 2.34 2.06 1wheA14 GLY 52 H -0.02 0.12 0.02 -0.55 8.43 8.01 1wheA14 GLY 52 HA2 0.08 0.18 0.54 -0.51 4.01 4.30 1wheA14 GLY 52 HA3 0.03 -0.00 0.23 -0.51 4.01 3.75 1wheA14 HIS 53 H 0.04 -0.11 -1.08 -0.55 8.41 6.72 1wheA14 HIS 53 HA -0.05 -0.02 0.20 -0.75 4.63 4.01 1wheA14 HIS 53 HB2 -0.04 0.17 -0.20 -0.04 3.26 3.16 1wheA14 HIS 53 HB3 -0.05 0.06 0.02 -0.04 3.20 3.18 1wheA14 HIS 53 HD2 -0.07 0.01 -0.04 -0.04 6.97 6.82 1wheA14 HIS 53 HE1 -0.03 -0.00 0.05 -0.04 7.75 7.72 1wheA14 PRO 54 HA 0.01 0.06 0.18 -0.51 4.44 4.18 1wheA14 PRO 54 HB2 0.05 0.02 -0.15 -0.04 2.28 2.16 1wheA14 PRO 54 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 1wheA14 PRO 54 HG2 -0.08 0.12 0.05 -0.04 2.03 2.08 1wheA14 PRO 54 HG3 -0.27 -0.03 -0.04 -0.04 2.03 1.65 1wheA14 PRO 54 HD2 -0.13 0.14 0.16 -0.04 3.68 3.81 1wheA14 PRO 54 HD3 -0.13 -0.11 -0.11 -0.04 3.65 3.25 1wheA14 CYS 55 H 0.01 0.01 -0.69 -0.55 8.50 7.29 1wheA14 CYS 55 HA 0.00 0.05 0.53 -0.75 4.58 4.42 1wheA14 CYS 55 HB2 -0.00 0.05 -0.26 -0.04 2.97 2.71 1wheA14 CYS 55 HB3 0.00 -0.04 -0.08 -0.04 2.97 2.82 1wheA14 LEU 56 H -0.02 0.28 0.11 -0.55 8.37 8.19 1wheA14 LEU 56 HA -0.02 0.14 0.54 -0.75 4.35 4.25 1wheA14 LEU 56 HB2 -0.02 0.24 -0.13 -0.04 1.64 1.70 1wheA14 LEU 56 HB3 -0.00 -0.13 0.07 -0.04 1.64 1.53 1wheA14 LEU 56 HG -0.02 0.10 0.12 -0.04 1.64 1.80 1wheA14 LEU 56 HD13 -0.02 -0.06 -0.01 -0.04 0.93 0.80 1wheA14 LEU 56 HD23 -0.00 0.00 -0.22 -0.04 0.89 0.63 1wheA14 ASN 57 H -0.04 0.15 0.12 -0.55 8.53 8.21 1wheA14 ASN 57 HA -0.13 0.02 0.30 -0.75 4.76 4.20 1wheA14 ASN 57 HB2 -0.42 0.13 -0.03 -0.04 2.88 2.52 1wheA14 ASN 57 HB3 -1.24 -0.06 0.15 -0.04 2.79 1.61 1wheA14 ASN 57 HD21 0.35 0.03 -0.07 -0.04 7.03 7.30 1wheA14 ASN 57 HD22 0.97 -0.04 -0.00 -0.04 7.74 8.62 1wheA14 GLN 58 H -0.12 0.08 -0.26 -0.55 8.47 7.64 1wheA14 GLN 58 HA -0.12 0.02 0.27 -0.75 4.36 3.78 1wheA14 GLN 58 HB2 -0.19 -0.11 -0.77 -0.04 2.15 1.04 1wheA14 GLN 58 HB3 -0.18 0.01 0.21 -0.04 2.02 2.02 1wheA14 GLN 58 HG2 -0.11 0.03 0.10 -0.04 2.40 2.37 1wheA14 GLN 58 HG3 -0.10 -0.03 0.02 -0.04 2.39 2.25 1wheA14 GLN 58 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.87 1wheA14 GLN 58 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.58 1wheA14 GLY 59 H -0.14 0.26 -0.81 -0.55 8.43 7.20 1wheA14 GLY 59 HA2 -0.10 -0.04 0.30 -0.51 4.01 3.67 1wheA14 GLY 59 HA3 -0.06 0.02 0.30 -0.51 4.01 3.75 1wheA14 HIS 60 H 0.06 0.21 0.29 -0.55 8.41 8.43 1wheA14 HIS 60 HA -0.00 0.24 0.89 -0.75 4.63 5.00 1wheA14 HIS 60 HB2 -0.01 -0.00 -0.03 -0.04 3.26 3.18 1wheA14 HIS 60 HB3 0.00 -0.05 -0.15 -0.04 3.20 2.96 1wheA14 HIS 60 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.96 1wheA14 HIS 60 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1wheA14 CYS 61 H 0.16 0.24 0.12 -0.55 8.50 8.46 1wheA14 CYS 61 HA 0.06 0.28 1.02 -0.75 4.58 5.19 1wheA14 CYS 61 HB2 -0.01 0.09 0.12 -0.04 2.97 3.14 1wheA14 CYS 61 HB3 -0.05 -0.05 0.01 -0.04 2.97 2.84 1wheA14 LYS 62 H 0.07 0.19 -0.04 -0.55 8.42 8.08 1wheA14 LYS 62 HA 0.03 0.17 0.36 -0.75 4.32 4.12 1wheA14 LYS 62 HB2 0.05 -0.01 0.01 -0.04 1.87 1.88 1wheA14 LYS 62 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 1wheA14 LYS 62 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.32 1wheA14 LYS 62 HG3 0.03 0.03 -0.08 -0.04 1.46 1.40 1wheA14 LYS 62 HD2 0.01 0.05 -0.33 -0.04 1.69 1.38 1wheA14 LYS 62 HD3 0.05 0.06 -0.37 -0.04 1.68 1.38 1wheA14 LYS 62 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1wheA14 LYS 62 HE3 -0.02 0.02 -0.16 -0.04 2.99 2.79 1wheA14 GLY 64 H 0.22 0.24 0.22 -0.55 8.43 8.56 1wheA14 GLY 64 HA2 0.13 -0.12 0.28 -0.51 4.01 3.79 1wheA14 GLY 64 HA3 0.14 -0.10 0.05 -0.51 4.01 3.59 1wheA14 ILE 65 H 0.18 0.14 0.09 -0.55 8.25 8.11 1wheA14 ILE 65 HA 0.17 -0.11 0.47 -0.75 4.18 3.96 1wheA14 ILE 65 HB 0.29 -0.00 0.21 -0.04 1.89 2.34 1wheA14 ILE 65 HG12 0.36 0.08 0.05 -0.04 1.49 1.94 1wheA14 ILE 65 HG13 0.20 -0.01 0.12 -0.04 1.21 1.48 1wheA14 ILE 65 HG23 -0.16 0.00 -0.00 -0.04 0.93 0.73 1wheA14 ILE 65 HD13 0.19 0.01 0.05 -0.04 0.88 1.08 1wheA14 GLY 66 H 0.20 0.00 0.41 -0.55 8.43 8.49 1wheA14 GLY 66 HA2 0.23 -0.02 0.52 -0.51 4.01 4.23 1wheA14 GLY 66 HA3 0.41 0.13 0.89 -0.51 4.01 4.93 1wheA14 ASP 67 H 0.25 0.15 -0.65 -0.55 8.40 7.61 1wheA14 ASP 67 HA -0.28 0.18 0.90 -0.75 4.63 4.67 1wheA14 ASP 67 HB2 0.03 -0.02 -0.02 -0.04 2.71 2.66 1wheA14 ASP 67 HB3 -0.04 0.00 -0.05 -0.04 2.70 2.57 1wheA14 TYR 68 H -0.66 0.23 0.21 -0.55 8.29 7.52 1wheA14 TYR 68 HA 0.04 0.12 0.62 -0.75 4.56 4.59 1wheA14 TYR 68 HB2 0.01 0.05 0.19 -0.04 3.06 3.27 1wheA14 TYR 68 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 1wheA14 TYR 68 HD2 0.04 0.09 -0.44 -0.04 7.15 6.80 1wheA14 TYR 68 HE2 0.04 0.08 -0.04 -0.04 6.85 6.89 1wheA14 THR 69 H 0.19 0.14 0.26 -0.55 8.28 8.32 1wheA14 THR 69 HA 0.07 0.18 0.67 -0.75 4.39 4.55 1wheA14 THR 69 HB 0.04 0.06 0.08 -0.04 4.32 4.46 1wheA14 THR 69 HG23 0.00 0.08 0.09 -0.04 1.22 1.35 1wheA14 CYS 70 H 0.05 0.25 0.22 -0.55 8.50 8.48 1wheA14 CYS 70 HA 0.06 0.38 0.84 -0.75 4.58 5.11 1wheA14 CYS 70 HB2 0.05 -0.03 -0.13 -0.04 2.97 2.82 1wheA14 CYS 70 HB3 0.03 0.01 -0.10 -0.04 2.97 2.87 1wheA14 THR 71 H 0.05 0.28 0.27 -0.55 8.28 8.33 1wheA14 THR 71 HA 0.04 0.15 0.91 -0.75 4.39 4.73 1wheA14 THR 71 HB 0.07 -0.02 0.01 -0.04 4.32 4.34 1wheA14 THR 71 HG23 0.06 0.04 -0.21 -0.04 1.22 1.07 1wheA14 CYS 72 H 0.05 0.15 0.12 -0.55 8.50 8.26 1wheA14 CYS 72 HA -0.02 0.13 0.63 -0.75 4.58 4.57 1wheA14 CYS 72 HB2 0.16 0.37 -0.16 -0.04 2.97 3.29 1wheA14 CYS 72 HB3 0.18 -0.05 -0.15 -0.04 2.97 2.91 1wheA14 ALA 73 H -0.25 0.17 0.07 -0.55 8.40 7.84 1wheA14 ALA 73 HA 0.04 0.08 0.26 -0.75 4.34 3.96 1wheA14 ALA 73 HB3 -0.16 0.00 0.07 -0.04 1.41 1.29 1wheA14 GLU 74 H 0.16 0.11 0.14 -0.55 8.60 8.47 1wheA14 GLU 74 HA 0.10 0.13 0.46 -0.75 4.29 4.22 1wheA14 GLU 74 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 1wheA14 GLU 74 HB3 0.11 -0.08 0.15 -0.04 1.99 2.13 1wheA14 GLU 74 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 1wheA14 GLU 74 HG3 0.05 0.00 -0.31 -0.04 2.34 2.04 1wheA14 GLY 75 H 0.26 0.04 -0.19 -0.55 8.43 7.99 1wheA14 GLY 75 HA2 -0.05 0.22 0.70 -0.51 4.01 4.37 1wheA14 GLY 75 HA3 -0.17 -0.09 0.35 -0.51 4.01 3.59 1wheA14 PHE 76 H 0.21 0.59 -0.66 -0.55 8.34 7.93 1wheA14 PHE 76 HA 0.05 0.13 1.01 -0.75 4.62 5.05 1wheA14 PHE 76 HB2 0.03 -0.01 -0.15 -0.04 3.15 2.97 1wheA14 PHE 76 HB3 0.02 0.12 0.01 -0.04 3.06 3.17 1wheA14 PHE 76 HD2 0.03 -0.03 -0.32 -0.04 7.28 6.92 1wheA14 PHE 76 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 1wheA14 PHE 76 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.27 1wheA14 GLU 77 H 0.18 0.63 0.27 -0.55 8.60 9.13 1wheA14 GLU 77 HA 0.09 0.13 0.58 -0.75 4.29 4.34 1wheA14 GLU 77 HB2 0.08 -0.10 0.17 -0.04 2.09 2.20 1wheA14 GLU 77 HB3 0.08 0.13 -0.27 -0.04 1.99 1.88 1wheA14 GLU 77 HG2 0.19 0.06 -0.15 -0.04 2.34 2.40 1wheA14 GLU 77 HG3 0.16 -0.07 -0.15 -0.04 2.34 2.23 1wheA14 GLY 78 H 0.05 0.17 0.13 -0.55 8.43 8.24 1wheA14 GLY 78 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1wheA14 GLY 78 HA3 -0.30 0.11 0.79 -0.51 4.01 4.10 1wheA14 LYS 79 H -0.14 0.16 0.13 -0.55 8.42 8.02 1wheA14 LYS 79 HA -0.03 0.12 0.40 -0.75 4.32 4.05 1wheA14 LYS 79 HB2 -0.03 0.05 0.16 -0.04 1.87 2.01 1wheA14 LYS 79 HB3 -0.11 -0.12 0.22 -0.04 1.79 1.74 1wheA14 LYS 79 HG2 -0.02 0.02 0.00 -0.04 1.46 1.43 1wheA14 LYS 79 HG3 -0.03 0.09 -0.31 -0.04 1.46 1.16 1wheA14 LYS 79 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1wheA14 LYS 79 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1wheA14 LYS 79 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1wheA14 LYS 79 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1wheA14 ASN 80 H -0.17 0.07 -0.01 -0.55 8.53 7.87 1wheA14 ASN 80 HA -0.04 0.25 0.51 -0.75 4.76 4.73 1wheA14 ASN 80 HB2 -0.12 -0.12 0.07 -0.04 2.88 2.67 1wheA14 ASN 80 HB3 -0.05 0.10 0.18 -0.04 2.79 2.98 1wheA14 ASN 80 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1wheA14 ASN 80 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1wheA14 CYS 81 H -0.13 0.25 -1.40 -0.55 8.50 6.67 1wheA14 CYS 81 HA -0.00 0.17 -0.12 -0.75 4.58 3.87 1wheA14 CYS 81 HB2 -0.01 0.23 -0.16 -0.04 2.97 2.98 1wheA14 CYS 81 HB3 0.08 -0.09 -0.03 -0.04 2.97 2.89 1wheA14 GLU 82 H -0.28 -0.15 -0.84 -0.55 8.60 6.79 1wheA14 GLU 82 HA 0.02 0.08 0.26 -0.75 4.29 3.90 1wheA14 GLU 82 HB2 0.03 0.03 -0.01 -0.04 2.09 2.11 1wheA14 GLU 82 HB3 -0.07 0.05 0.03 -0.04 1.99 1.95 1wheA14 GLU 82 HG2 -0.41 -0.17 -0.05 -0.04 2.34 1.67 1wheA14 GLU 82 HG3 -1.47 -0.01 -0.08 -0.04 2.34 0.74 1wheA14 PHE 83 H -0.20 0.09 -0.75 -0.55 8.34 6.94 1wheA14 PHE 83 HA 0.03 0.13 0.70 -0.75 4.62 4.72 1wheA14 PHE 83 HB2 0.04 0.10 -0.00 -0.04 3.15 3.24 1wheA14 PHE 83 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 1wheA14 PHE 83 HD2 0.03 0.12 -0.37 -0.04 7.28 7.01 1wheA14 PHE 83 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 1wheA14 PHE 83 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 1wheA14 SER 84 H 0.18 0.26 0.07 -0.55 8.46 8.41 1wheA14 SER 84 HA -0.37 0.07 0.74 -0.75 4.49 4.18 1wheA14 SER 84 HB2 -0.36 0.00 0.04 -0.04 3.95 3.59 1wheA14 SER 84 HB3 0.23 -0.03 0.07 -0.04 3.93 4.16 1wheA14 THR 85 H -0.30 0.33 0.17 -0.55 8.28 7.93 1wheA14 THR 85 HA -0.08 -0.02 0.27 -0.75 4.39 3.81 1wheA14 THR 85 HB -0.07 -0.03 -0.00 -0.04 4.32 4.17 1wheA14 THR 85 HG23 -0.07 0.01 -0.28 -0.04 1.22 0.83 1wheA14 ARG 86 H -0.35 0.14 -0.11 -0.55 8.46 7.59 1wheA14 ARG 86 HA -0.09 0.27 0.71 -0.75 4.34 4.48 1wheA14 ARG 86 HB2 -0.05 0.01 0.04 -0.04 1.90 1.86 1wheA14 ARG 86 HB3 -0.08 0.02 -0.11 -0.04 1.80 1.59 1wheA14 ARG 86 HG2 -0.10 -0.02 0.02 -0.04 1.67 1.53 1wheA14 ARG 86 HG3 -0.22 0.03 0.08 -0.04 1.67 1.52 1wheA14 ARG 86 HD2 -0.02 0.03 0.02 -0.04 3.22 3.20 1wheA14 ARG 86 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16