============================================================================= 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 20.379 7.074 -3.077 -99.200 -91.000 PHE 22 1.000 7.574 -1.631 3.715 -99.200 -91.000 PHE 28 1.000 5.297 -2.034 -0.306 -99.200 -91.000 TRP 29 1.040 8.069 -5.568 -3.069 -99.200 -91.000 TRP6 29 1.020 7.695 -3.240 -3.504 -99.200 -91.000 TYR 32 0.840 5.320 -0.907 -6.900 -99.200 -91.000 HIS 41 0.900 -16.363 1.073 -9.827 -99.200 -91.000 HIS 48 0.900 -14.225 8.817 -1.103 -99.200 -91.000 TYR 55 0.840 -7.929 -3.903 -3.312 -99.200 -91.000 PHE 63 1.000 -24.667 2.518 3.256 -99.200 -91.000 PHE 70 1.000 -23.437 -7.209 6.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA16 ALA 1 HA 0.02 -0.04 0.19 -0.75 4.34 3.75 1wheA16 ALA 1 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1wheA16 ASN 2 H 0.04 0.09 0.05 -0.55 8.53 8.16 1wheA16 ASN 2 HA 0.04 0.16 0.72 -0.75 4.76 4.93 1wheA16 ASN 2 HB2 0.04 -0.07 0.12 -0.04 2.88 2.92 1wheA16 ASN 2 HB3 0.03 -0.00 0.03 -0.04 2.79 2.80 1wheA16 ASN 2 HD21 0.06 -0.04 -0.24 -0.04 7.03 6.77 1wheA16 ASN 2 HD22 0.08 0.05 -0.23 -0.04 7.74 7.60 1wheA16 SER 3 H 0.04 0.11 0.10 -0.55 8.46 8.16 1wheA16 SER 3 HA 0.06 -0.02 0.37 -0.75 4.49 4.14 1wheA16 SER 3 HB2 0.03 0.02 0.17 -0.04 3.95 4.13 1wheA16 SER 3 HB3 0.01 -0.03 0.02 -0.04 3.93 3.90 1wheA16 PHE 4 H 0.19 0.14 0.30 -0.55 8.34 8.41 1wheA16 PHE 4 HA 0.01 0.12 0.57 -0.75 4.62 4.57 1wheA16 PHE 4 HB2 0.02 0.10 0.11 -0.04 3.15 3.34 1wheA16 PHE 4 HB3 0.02 -0.09 0.15 -0.04 3.06 3.10 1wheA16 PHE 4 HD2 0.02 -0.02 0.08 -0.04 7.28 7.31 1wheA16 PHE 4 HE2 0.02 0.06 0.06 -0.04 7.38 7.48 1wheA16 PHE 4 HZ 0.01 -0.04 0.00 -0.04 7.32 7.26 1wheA16 LEU 5 H -0.02 0.01 -0.04 -0.55 8.37 7.78 1wheA16 LEU 5 HA -0.47 0.14 0.22 -0.75 4.35 3.49 1wheA16 LEU 5 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.64 1wheA16 LEU 5 HB3 -0.10 0.05 0.08 -0.04 1.64 1.63 1wheA16 LEU 5 HG -0.17 0.10 -0.00 -0.04 1.64 1.53 1wheA16 LEU 5 HD13 0.06 -0.00 0.09 -0.04 0.93 1.03 1wheA16 LEU 5 HD23 -0.02 -0.01 0.09 -0.04 0.89 0.91 1wheA16 VAL 8 H -0.27 0.22 0.17 -0.55 8.24 7.81 1wheA16 VAL 8 HA -0.12 -0.15 0.33 -0.75 4.13 3.43 1wheA16 VAL 8 HB -0.22 0.02 -0.07 -0.04 2.12 1.81 1wheA16 VAL 8 HG13 -1.04 -0.02 -0.01 -0.04 0.97 -0.15 1wheA16 VAL 8 HG23 -0.24 0.01 -0.58 -0.04 0.95 0.10 1wheA16 LYS 9 H -0.05 0.10 0.15 -0.55 8.42 8.07 1wheA16 LYS 9 HA -0.04 0.05 0.43 -0.75 4.32 4.01 1wheA16 LYS 9 HB2 -0.02 -0.03 0.19 -0.04 1.87 1.97 1wheA16 LYS 9 HB3 -0.03 0.01 -0.00 -0.04 1.79 1.73 1wheA16 LYS 9 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1wheA16 LYS 9 HG3 -0.02 0.03 0.10 -0.04 1.46 1.52 1wheA16 LYS 9 HD2 -0.01 -0.01 0.11 -0.04 1.69 1.73 1wheA16 LYS 9 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1wheA16 LYS 9 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1wheA16 LYS 9 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1wheA16 GLN 10 H -0.06 0.14 -0.22 -0.55 8.47 7.78 1wheA16 GLN 10 HA -0.06 0.10 0.53 -0.75 4.36 4.18 1wheA16 GLN 10 HB2 -0.03 0.02 -0.14 -0.04 2.15 1.96 1wheA16 GLN 10 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.89 1wheA16 GLN 10 HG2 -0.03 0.25 -0.03 -0.04 2.40 2.55 1wheA16 GLN 10 HG3 -0.03 -0.21 -0.80 -0.04 2.39 1.31 1wheA16 GLN 10 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.93 1wheA16 GLN 10 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1wheA16 GLY 11 H -0.05 0.09 0.05 -0.55 8.43 7.98 1wheA16 GLY 11 HA2 -0.06 0.07 0.34 -0.51 4.01 3.85 1wheA16 GLY 11 HA3 -0.03 -0.12 0.42 -0.51 4.01 3.77 1wheA16 ASN 12 H 0.00 0.04 -0.01 -0.55 8.53 8.02 1wheA16 ASN 12 HA -0.00 0.12 0.41 -0.75 4.76 4.53 1wheA16 ASN 12 HB2 0.04 0.03 -0.45 -0.04 2.88 2.46 1wheA16 ASN 12 HB3 0.03 -0.14 0.00 -0.04 2.79 2.64 1wheA16 ASN 12 HD21 0.06 0.01 -0.06 -0.04 7.03 7.00 1wheA16 ASN 12 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 1wheA16 LEU 13 H 0.03 0.23 0.02 -0.55 8.37 8.10 1wheA16 LEU 13 HA 0.03 0.28 0.26 -0.75 4.35 4.17 1wheA16 LEU 13 HB2 -0.05 -0.04 -0.48 -0.04 1.64 1.03 1wheA16 LEU 13 HB3 -0.13 -0.14 0.12 -0.04 1.64 1.44 1wheA16 LEU 13 HG -0.10 0.36 0.29 -0.04 1.64 2.15 1wheA16 LEU 13 HD13 -0.17 -0.03 0.02 -0.04 0.93 0.71 1wheA16 LEU 13 HD23 -0.43 0.07 0.11 -0.04 0.89 0.60 1wheA16 ARG 15 H -0.01 0.16 0.01 -0.55 8.46 8.06 1wheA16 ARG 15 HA 0.08 0.05 0.15 -0.75 4.34 3.86 1wheA16 ARG 15 HB2 0.00 0.00 0.01 -0.04 1.90 1.88 1wheA16 ARG 15 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 1wheA16 ARG 15 HG2 0.03 0.03 0.03 -0.04 1.67 1.72 1wheA16 ARG 15 HG3 0.04 -0.00 0.05 -0.04 1.67 1.72 1wheA16 ARG 15 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1wheA16 ARG 15 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.16 1wheA16 CYS 17 H 0.12 -0.13 0.22 -0.55 8.50 8.17 1wheA16 CYS 17 HA 0.14 -0.21 0.39 -0.75 4.58 4.15 1wheA16 CYS 17 HB2 0.08 -0.16 0.12 -0.04 2.97 2.96 1wheA16 CYS 17 HB3 0.11 0.09 -0.10 -0.04 2.97 3.03 1wheA16 LEU 18 H 0.18 -0.03 -1.00 -0.55 8.37 6.97 1wheA16 LEU 18 HA 0.44 0.20 0.40 -0.75 4.35 4.64 1wheA16 LEU 18 HB2 0.20 -0.00 0.00 -0.04 1.64 1.80 1wheA16 LEU 18 HB3 0.33 0.04 0.06 -0.04 1.64 2.03 1wheA16 LEU 18 HG 0.10 0.05 -0.05 -0.04 1.64 1.69 1wheA16 LEU 18 HD13 0.43 -0.04 -0.32 -0.04 0.93 0.96 1wheA16 LEU 18 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1wheA16 ALA 21 H 0.08 0.10 0.04 -0.55 8.40 8.07 1wheA16 ALA 21 HA -0.00 -0.03 0.22 -0.75 4.34 3.77 1wheA16 ALA 21 HB3 0.09 -0.03 -0.02 -0.04 1.41 1.40 1wheA16 CYS 22 H 0.15 0.16 0.25 -0.55 8.50 8.50 1wheA16 CYS 22 HA 0.28 0.14 0.80 -0.75 4.58 5.05 1wheA16 CYS 22 HB2 0.17 0.12 -0.09 -0.04 2.97 3.13 1wheA16 CYS 22 HB3 0.13 -0.00 0.05 -0.04 2.97 3.11 1wheA16 SER 23 H 0.11 0.03 0.11 -0.55 8.46 8.17 1wheA16 SER 23 HA 0.14 0.21 0.55 -0.75 4.49 4.64 1wheA16 SER 23 HB2 0.10 0.07 0.12 -0.04 3.95 4.19 1wheA16 SER 23 HB3 0.06 -0.14 0.26 -0.04 3.93 4.07 1wheA16 LEU 24 H 0.05 0.04 0.11 -0.55 8.37 8.02 1wheA16 LEU 24 HA -0.04 0.07 0.15 -0.75 4.35 3.77 1wheA16 LEU 24 HB2 0.26 0.41 -0.01 -0.04 1.64 2.26 1wheA16 LEU 24 HB3 0.16 -0.02 -0.12 -0.04 1.64 1.61 1wheA16 LEU 24 HG -0.11 0.06 0.01 -0.04 1.64 1.56 1wheA16 LEU 24 HD13 -0.13 -0.03 0.09 -0.04 0.93 0.82 1wheA16 LEU 24 HD23 -0.60 -0.06 -0.03 -0.04 0.89 0.16 1wheA16 ALA 27 H -0.06 0.12 0.05 -0.55 8.40 7.96 1wheA16 ALA 27 HA -0.00 -0.08 0.14 -0.75 4.34 3.63 1wheA16 ALA 27 HB3 -0.05 -0.01 -0.32 -0.04 1.41 0.99 1wheA16 ARG 28 H -0.37 0.51 0.20 -0.55 8.46 8.26 1wheA16 ARG 28 HA -1.49 0.03 0.14 -0.75 4.34 2.26 1wheA16 ARG 28 HB2 -0.34 0.14 0.23 -0.04 1.90 1.89 1wheA16 ARG 28 HB3 -0.36 -0.01 0.14 -0.04 1.80 1.53 1wheA16 ARG 28 HG2 -0.93 -0.02 0.05 -0.04 1.67 0.73 1wheA16 ARG 28 HG3 -0.69 0.02 0.08 -0.04 1.67 1.04 1wheA16 ARG 28 HD2 -0.27 -0.01 0.08 -0.04 3.22 2.97 1wheA16 ARG 28 HD3 -0.33 0.00 0.07 -0.04 3.22 2.92 1wheA16 VAL 30 H -0.05 0.16 -0.13 -0.55 8.24 7.67 1wheA16 VAL 30 HA 0.01 -0.11 0.31 -0.75 4.13 3.58 1wheA16 VAL 30 HB 0.02 -0.08 0.10 -0.04 2.12 2.12 1wheA16 VAL 30 HG13 -0.00 0.05 0.03 -0.04 0.97 1.01 1wheA16 VAL 30 HG23 -0.02 -0.03 0.05 -0.04 0.95 0.91 1wheA16 PHE 31 H 0.10 0.12 0.43 -0.55 8.34 8.44 1wheA16 PHE 31 HA -0.17 0.19 0.75 -0.75 4.62 4.63 1wheA16 PHE 31 HB2 -0.15 0.32 0.21 -0.04 3.15 3.49 1wheA16 PHE 31 HB3 -0.16 -0.03 0.07 -0.04 3.06 2.90 1wheA16 PHE 31 HD2 -0.25 0.13 -0.46 -0.04 7.28 6.66 1wheA16 PHE 31 HE2 -0.87 -0.09 -0.29 -0.04 7.38 6.09 1wheA16 PHE 31 HZ -1.86 0.00 -0.22 -0.04 7.32 5.20 1wheA16 ASP 33 H -0.03 0.12 0.10 -0.55 8.40 8.05 1wheA16 ASP 33 HA -0.01 -0.07 0.35 -0.75 4.63 4.15 1wheA16 ASP 33 HB2 -0.08 0.04 -0.16 -0.04 2.71 2.46 1wheA16 ASP 33 HB3 -0.02 -0.15 -0.04 -0.04 2.70 2.45 1wheA16 ALA 34 H 0.01 0.18 0.09 -0.55 8.40 8.14 1wheA16 ALA 34 HA 0.04 0.19 0.48 -0.75 4.34 4.29 1wheA16 ALA 34 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1wheA16 GLN 36 H 0.05 0.08 -0.31 -0.55 8.47 7.75 1wheA16 GLN 36 HA 0.11 -0.05 0.29 -0.75 4.36 3.96 1wheA16 GLN 36 HB2 -0.04 -0.07 -0.08 -0.04 2.15 1.92 1wheA16 GLN 36 HB3 0.13 0.13 -0.21 -0.04 2.02 2.03 1wheA16 GLN 36 HG2 -0.28 0.02 -0.23 -0.04 2.40 1.87 1wheA16 GLN 36 HG3 -0.03 -0.04 -0.10 -0.04 2.39 2.18 1wheA16 GLN 36 HE21 -0.29 0.02 -0.03 -0.04 6.97 6.62 1wheA16 GLN 36 HE22 -0.19 -0.02 -0.05 -0.04 7.69 7.39 1wheA16 THR 37 H 0.21 0.35 -0.31 -0.55 8.28 7.98 1wheA16 THR 37 HA 0.19 -0.05 0.27 -0.75 4.39 4.05 1wheA16 THR 37 HB -0.06 -0.06 0.12 -0.04 4.32 4.28 1wheA16 THR 37 HG23 -0.07 0.06 0.13 -0.04 1.22 1.30 1wheA16 ASP 38 H 0.13 0.28 -0.63 -0.55 8.40 7.63 1wheA16 ASP 38 HA 0.10 0.04 0.33 -0.75 4.63 4.35 1wheA16 ASP 38 HB2 0.07 0.03 -0.17 -0.04 2.71 2.60 1wheA16 ASP 38 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1wheA16 PHE 40 H 0.29 0.29 0.03 -0.55 8.34 8.39 1wheA16 PHE 40 HA 0.16 0.01 0.24 -0.75 4.62 4.27 1wheA16 PHE 40 HB2 0.17 -0.17 -0.14 -0.04 3.15 2.97 1wheA16 PHE 40 HB3 0.24 0.10 -0.44 -0.04 3.06 2.92 1wheA16 PHE 40 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.13 1wheA16 PHE 40 HE2 -0.76 -0.04 -0.14 -0.04 7.38 6.40 1wheA16 PHE 40 HZ -0.21 -0.01 -0.21 -0.04 7.32 6.85 1wheA16 TRP 41 H 0.50 0.24 -0.29 -0.55 7.97 7.87 1wheA16 TRP 41 HA -0.42 0.02 0.55 -0.75 4.62 4.01 1wheA16 TRP 41 HB2 0.07 0.16 0.23 -0.04 3.23 3.65 1wheA16 TRP 41 HB3 -0.02 -0.18 0.28 -0.04 3.23 3.26 1wheA16 TRP 41 HD1 -0.00 0.00 0.07 -0.04 7.22 7.24 1wheA16 TRP 41 HE1 0.03 0.00 0.02 -0.04 10.20 10.21 1wheA16 TRP 41 HE3 -1.99 0.07 -0.40 -0.04 7.59 5.23 1wheA16 TRP 41 HZ2 0.13 0.06 -0.01 -0.04 7.44 7.57 1wheA16 TRP 41 HZ3 -1.13 0.00 -0.12 -0.04 7.13 5.84 1wheA16 TRP 41 HH2 0.01 0.05 -0.08 -0.04 7.19 7.13 1wheA16 SER 42 H 0.27 0.19 0.21 -0.55 8.46 8.58 1wheA16 SER 42 HA 0.06 -0.05 0.36 -0.75 4.49 4.11 1wheA16 SER 42 HB2 0.08 0.24 -0.13 -0.04 3.95 4.09 1wheA16 SER 42 HB3 0.03 0.07 -0.03 -0.04 3.93 3.96 1wheA16 LYS 43 H -0.13 -0.10 -0.47 -0.55 8.42 7.17 1wheA16 LYS 43 HA -0.24 -0.04 0.23 -0.75 4.32 3.52 1wheA16 LYS 43 HB2 -0.07 -0.04 -0.35 -0.04 1.87 1.37 1wheA16 LYS 43 HB3 -0.10 0.04 0.50 -0.04 1.79 2.20 1wheA16 LYS 43 HG2 -0.14 0.00 -0.00 -0.04 1.46 1.29 1wheA16 LYS 43 HG3 -0.12 -0.05 -0.00 -0.04 1.46 1.25 1wheA16 LYS 43 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1wheA16 LYS 43 HD3 -0.05 0.03 0.01 -0.04 1.68 1.62 1wheA16 LYS 43 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.88 1wheA16 LYS 43 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1wheA16 TYR 44 H -0.82 -0.10 -0.03 -0.55 8.29 6.80 1wheA16 TYR 44 HA -0.52 0.15 0.31 -0.75 4.56 3.74 1wheA16 TYR 44 HB2 -2.78 -0.02 0.11 -0.04 3.06 0.33 1wheA16 TYR 44 HB3 -1.44 -0.05 0.15 -0.04 2.98 1.60 1wheA16 TYR 44 HD2 -0.41 -0.04 -0.15 -0.04 7.15 6.51 1wheA16 TYR 44 HE2 0.03 0.03 -0.09 -0.04 6.85 6.78 1wheA16 LYS 45 H -0.08 0.16 0.38 -0.55 8.42 8.32 1wheA16 LYS 45 HA -0.29 0.14 0.75 -0.75 4.32 4.16 1wheA16 LYS 45 HB2 -0.12 -0.01 0.12 -0.04 1.87 1.83 1wheA16 LYS 45 HB3 -0.08 0.16 0.28 -0.04 1.79 2.11 1wheA16 LYS 45 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 1wheA16 LYS 45 HG3 -0.03 -0.34 -0.05 -0.04 1.46 1.00 1wheA16 LYS 45 HD2 -0.05 -0.04 -0.23 -0.04 1.69 1.33 1wheA16 LYS 45 HD3 -0.12 0.07 -0.13 -0.04 1.68 1.47 1wheA16 LYS 45 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 1wheA16 LYS 45 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.86 1wheA16 ASP 46 H 0.05 -0.02 0.13 -0.55 8.40 8.02 1wheA16 ASP 46 HA 0.20 0.05 0.29 -0.75 4.63 4.42 1wheA16 ASP 46 HB2 -0.05 0.25 0.39 -0.04 2.71 3.26 1wheA16 ASP 46 HB3 -0.02 -0.13 -0.39 -0.04 2.70 2.12 1wheA16 GLY 47 H 0.06 0.04 0.11 -0.55 8.43 8.10 1wheA16 GLY 47 HA2 0.14 0.11 0.45 -0.51 4.01 4.20 1wheA16 GLY 47 HA3 0.14 0.12 0.54 -0.51 4.01 4.30 1wheA16 ASP 48 H 0.11 0.19 0.07 -0.55 8.40 8.22 1wheA16 ASP 48 HA 0.00 0.28 0.72 -0.75 4.63 4.88 1wheA16 ASP 48 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1wheA16 ASP 48 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.72 1wheA16 GLN 49 H 0.07 0.13 -0.38 -0.55 8.47 7.75 1wheA16 GLN 49 HA -1.71 0.01 0.26 -0.75 4.36 2.16 1wheA16 GLN 49 HB2 0.10 0.03 -0.05 -0.04 2.15 2.19 1wheA16 GLN 49 HB3 -0.08 0.10 0.03 -0.04 2.02 2.04 1wheA16 GLN 49 HG2 -0.28 0.05 -0.44 -0.04 2.40 1.68 1wheA16 GLN 49 HG3 -0.74 -0.05 -0.11 -0.04 2.39 1.45 1wheA16 GLN 49 HE21 -0.02 0.03 0.04 -0.04 6.97 6.98 1wheA16 GLN 49 HE22 0.05 -0.37 0.05 -0.04 7.69 7.37 1wheA16 CYS 50 H -0.13 0.18 -0.21 -0.55 8.50 7.80 1wheA16 CYS 50 HA -0.06 -0.02 0.56 -0.75 4.58 4.30 1wheA16 CYS 50 HB2 -0.05 0.10 0.12 -0.04 2.97 3.10 1wheA16 CYS 50 HB3 0.01 0.03 0.20 -0.04 2.97 3.17 1wheA16 GLU 51 H -0.16 0.49 -0.45 -0.55 8.60 7.94 1wheA16 GLU 51 HA -0.09 0.09 0.57 -0.75 4.29 4.11 1wheA16 GLU 51 HB2 -0.10 0.10 0.10 -0.04 2.09 2.15 1wheA16 GLU 51 HB3 -0.09 -0.03 -0.05 -0.04 1.99 1.78 1wheA16 GLU 51 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 1wheA16 GLU 51 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 1wheA16 GLY 52 H -0.16 0.15 0.01 -0.55 8.43 7.88 1wheA16 GLY 52 HA2 -0.34 0.23 0.79 -0.51 4.01 4.17 1wheA16 GLY 52 HA3 -0.15 -0.02 0.24 -0.51 4.01 3.57 1wheA16 HIS 53 H -0.12 0.02 -0.39 -0.55 8.41 7.38 1wheA16 HIS 53 HA -0.08 -0.03 0.29 -0.75 4.63 4.05 1wheA16 HIS 53 HB2 -0.04 0.20 0.10 -0.04 3.26 3.48 1wheA16 HIS 53 HB3 -0.05 0.02 0.07 -0.04 3.20 3.20 1wheA16 HIS 53 HD2 -0.07 0.01 -0.06 -0.04 6.97 6.82 1wheA16 HIS 53 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 1wheA16 PRO 54 HA -0.01 0.08 0.26 -0.51 4.44 4.26 1wheA16 PRO 54 HB2 -0.01 0.01 -0.12 -0.04 2.28 2.12 1wheA16 PRO 54 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.95 1wheA16 PRO 54 HG2 -0.32 -0.07 -0.09 -0.04 2.03 1.52 1wheA16 PRO 54 HG3 -0.43 0.16 0.11 -0.04 2.03 1.84 1wheA16 PRO 54 HD2 -0.07 0.04 0.10 -0.04 3.68 3.71 1wheA16 PRO 54 HD3 -0.12 -0.07 0.22 -0.04 3.65 3.63 1wheA16 CYS 55 H -0.02 0.05 -0.21 -0.55 8.50 7.77 1wheA16 CYS 55 HA 0.00 -0.04 0.33 -0.75 4.58 4.13 1wheA16 CYS 55 HB2 -0.02 0.11 -0.20 -0.04 2.97 2.81 1wheA16 CYS 55 HB3 -0.01 -0.05 -0.13 -0.04 2.97 2.75 1wheA16 LEU 56 H -0.02 0.19 0.14 -0.55 8.37 8.13 1wheA16 LEU 56 HA -0.02 0.16 0.61 -0.75 4.35 4.35 1wheA16 LEU 56 HB2 -0.01 0.26 -0.09 -0.04 1.64 1.76 1wheA16 LEU 56 HB3 0.00 -0.13 0.08 -0.04 1.64 1.55 1wheA16 LEU 56 HG -0.01 0.02 0.16 -0.04 1.64 1.76 1wheA16 LEU 56 HD13 -0.01 -0.06 0.00 -0.04 0.93 0.83 1wheA16 LEU 56 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 1wheA16 ASN 57 H -0.04 0.16 0.12 -0.55 8.53 8.22 1wheA16 ASN 57 HA -0.18 0.02 0.30 -0.75 4.76 4.15 1wheA16 ASN 57 HB2 -0.95 -0.09 0.23 -0.04 2.88 2.03 1wheA16 ASN 57 HB3 -0.67 -0.00 0.07 -0.04 2.79 2.14 1wheA16 ASN 57 HD21 0.10 -0.06 -0.09 -0.04 7.03 6.94 1wheA16 ASN 57 HD22 0.09 0.00 -0.40 -0.04 7.74 7.38 1wheA16 GLN 58 H -0.11 0.10 -0.29 -0.55 8.47 7.63 1wheA16 GLN 58 HA -0.10 0.03 0.23 -0.75 4.36 3.76 1wheA16 GLN 58 HB2 -0.17 -0.08 -0.80 -0.04 2.15 1.06 1wheA16 GLN 58 HB3 -0.13 -0.01 0.17 -0.04 2.02 2.01 1wheA16 GLN 58 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.27 1wheA16 GLN 58 HG3 -0.08 0.03 0.05 -0.04 2.39 2.36 1wheA16 GLN 58 HE21 -0.07 0.04 -0.01 -0.04 6.97 6.89 1wheA16 GLN 58 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 1wheA16 GLY 59 H -0.12 0.28 -0.79 -0.55 8.43 7.25 1wheA16 GLY 59 HA2 -0.06 0.03 0.40 -0.51 4.01 3.87 1wheA16 GLY 59 HA3 -0.04 -0.04 0.23 -0.51 4.01 3.64 1wheA16 HIS 60 H 0.09 0.17 0.24 -0.55 8.41 8.36 1wheA16 HIS 60 HA -0.05 0.16 0.54 -0.75 4.63 4.53 1wheA16 HIS 60 HB2 -0.02 -0.01 0.12 -0.04 3.26 3.31 1wheA16 HIS 60 HB3 -0.01 -0.06 -0.11 -0.04 3.20 2.97 1wheA16 HIS 60 HD2 -0.05 0.15 -0.08 -0.04 6.97 6.95 1wheA16 HIS 60 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1wheA16 CYS 61 H -0.18 0.21 0.07 -0.55 8.50 8.05 1wheA16 CYS 61 HA 0.01 0.17 0.93 -0.75 4.58 4.93 1wheA16 CYS 61 HB2 -0.06 -0.03 -0.00 -0.04 2.97 2.84 1wheA16 CYS 61 HB3 -0.04 0.03 -0.12 -0.04 2.97 2.80 1wheA16 LYS 62 H 0.04 0.12 -0.12 -0.55 8.42 7.90 1wheA16 LYS 62 HA -0.00 0.18 0.39 -0.75 4.32 4.13 1wheA16 LYS 62 HB2 0.05 0.00 -0.01 -0.04 1.87 1.87 1wheA16 LYS 62 HB3 0.06 -0.03 0.10 -0.04 1.79 1.88 1wheA16 LYS 62 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 1wheA16 LYS 62 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 1wheA16 LYS 62 HD2 0.02 0.02 -0.01 -0.04 1.69 1.69 1wheA16 LYS 62 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1wheA16 LYS 62 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 1wheA16 LYS 62 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 1wheA16 GLY 64 H 0.18 0.27 0.25 -0.55 8.43 8.58 1wheA16 GLY 64 HA2 0.10 -0.12 0.22 -0.51 4.01 3.69 1wheA16 GLY 64 HA3 0.10 -0.09 0.04 -0.51 4.01 3.55 1wheA16 ILE 65 H 0.13 0.07 0.04 -0.55 8.25 7.94 1wheA16 ILE 65 HA 0.13 0.13 0.13 -0.75 4.18 3.81 1wheA16 ILE 65 HB 0.10 -0.06 0.11 -0.04 1.89 2.00 1wheA16 ILE 65 HG12 0.04 0.04 0.01 -0.04 1.49 1.54 1wheA16 ILE 65 HG13 0.13 0.09 0.09 -0.04 1.21 1.47 1wheA16 ILE 65 HG23 -0.27 0.04 -0.13 -0.04 0.93 0.53 1wheA16 ILE 65 HD13 0.16 -0.02 0.03 -0.04 0.88 1.00 1wheA16 GLY 66 H 0.11 -0.03 0.11 -0.55 8.43 8.08 1wheA16 GLY 66 HA2 0.04 -0.11 0.41 -0.51 4.01 3.83 1wheA16 GLY 66 HA3 0.04 0.33 0.86 -0.51 4.01 4.73 1wheA16 ASP 67 H 0.02 0.25 -0.18 -0.55 8.40 7.95 1wheA16 ASP 67 HA -0.61 0.16 0.89 -0.75 4.63 4.31 1wheA16 ASP 67 HB2 -0.41 -0.10 0.18 -0.04 2.71 2.34 1wheA16 ASP 67 HB3 -0.17 0.03 -0.07 -0.04 2.70 2.43 1wheA16 TYR 68 H -0.64 0.21 0.14 -0.55 8.29 7.45 1wheA16 TYR 68 HA 0.04 -0.04 0.42 -0.75 4.56 4.23 1wheA16 TYR 68 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 1wheA16 TYR 68 HB3 0.03 0.07 -0.22 -0.04 2.98 2.81 1wheA16 TYR 68 HD2 0.02 0.11 -0.32 -0.04 7.15 6.92 1wheA16 TYR 68 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1wheA16 THR 69 H 0.21 0.14 0.06 -0.55 8.28 8.15 1wheA16 THR 69 HA 0.09 0.19 0.68 -0.75 4.39 4.60 1wheA16 THR 69 HB 0.06 0.04 0.09 -0.04 4.32 4.46 1wheA16 THR 69 HG23 0.03 0.03 0.02 -0.04 1.22 1.27 1wheA16 CYS 70 H 0.05 0.25 0.19 -0.55 8.50 8.45 1wheA16 CYS 70 HA 0.05 0.29 0.68 -0.75 4.58 4.85 1wheA16 CYS 70 HB2 0.04 0.00 -0.12 -0.04 2.97 2.86 1wheA16 CYS 70 HB3 0.02 0.02 -0.09 -0.04 2.97 2.88 1wheA16 THR 71 H 0.04 0.38 0.15 -0.55 8.28 8.30 1wheA16 THR 71 HA 0.03 0.17 0.96 -0.75 4.39 4.79 1wheA16 THR 71 HB 0.08 -0.05 0.09 -0.04 4.32 4.40 1wheA16 THR 71 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 1wheA16 CYS 72 H 0.03 0.15 0.10 -0.55 8.50 8.23 1wheA16 CYS 72 HA -0.03 0.13 0.62 -0.75 4.58 4.55 1wheA16 CYS 72 HB2 0.14 0.38 -0.13 -0.04 2.97 3.32 1wheA16 CYS 72 HB3 0.18 -0.06 -0.16 -0.04 2.97 2.89 1wheA16 ALA 73 H -0.23 0.18 0.08 -0.55 8.40 7.89 1wheA16 ALA 73 HA 0.00 0.06 0.27 -0.75 4.34 3.91 1wheA16 ALA 73 HB3 -0.11 0.01 0.08 -0.04 1.41 1.34 1wheA16 GLU 74 H 0.13 0.11 0.14 -0.55 8.60 8.43 1wheA16 GLU 74 HA 0.07 0.11 0.45 -0.75 4.29 4.18 1wheA16 GLU 74 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 1wheA16 GLU 74 HB3 0.08 -0.06 0.15 -0.04 1.99 2.11 1wheA16 GLU 74 HG2 0.03 0.02 -0.35 -0.04 2.34 1.99 1wheA16 GLU 74 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1wheA16 GLY 75 H 0.21 0.05 -0.20 -0.55 8.43 7.94 1wheA16 GLY 75 HA2 -0.07 0.19 0.70 -0.51 4.01 4.31 1wheA16 GLY 75 HA3 -0.20 -0.05 0.35 -0.51 4.01 3.60 1wheA16 PHE 76 H 0.17 0.59 -0.65 -0.55 8.34 7.90 1wheA16 PHE 76 HA 0.05 0.28 1.07 -0.75 4.62 5.27 1wheA16 PHE 76 HB2 0.01 -0.01 -0.16 -0.04 3.15 2.95 1wheA16 PHE 76 HB3 0.02 0.09 0.04 -0.04 3.06 3.16 1wheA16 PHE 76 HD2 0.03 -0.04 -0.34 -0.04 7.28 6.89 1wheA16 PHE 76 HE2 0.02 -0.06 -0.05 -0.04 7.38 7.26 1wheA16 PHE 76 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1wheA16 GLU 77 H 0.18 0.58 0.31 -0.55 8.60 9.12 1wheA16 GLU 77 HA 0.08 0.14 0.60 -0.75 4.29 4.36 1wheA16 GLU 77 HB2 0.07 -0.08 0.15 -0.04 2.09 2.20 1wheA16 GLU 77 HB3 0.08 0.13 -0.29 -0.04 1.99 1.86 1wheA16 GLU 77 HG2 0.10 0.02 -0.13 -0.04 2.34 2.29 1wheA16 GLU 77 HG3 0.21 -0.01 -0.17 -0.04 2.34 2.32 1wheA16 GLY 78 H 0.04 0.17 0.13 -0.55 8.43 8.22 1wheA16 GLY 78 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 1wheA16 GLY 78 HA3 -0.29 0.14 0.78 -0.51 4.01 4.13 1wheA16 LYS 79 H -0.12 0.16 0.12 -0.55 8.42 8.03 1wheA16 LYS 79 HA -0.03 0.11 0.39 -0.75 4.32 4.04 1wheA16 LYS 79 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 1wheA16 LYS 79 HB3 -0.08 -0.11 0.20 -0.04 1.79 1.76 1wheA16 LYS 79 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1wheA16 LYS 79 HG3 -0.02 0.07 -0.35 -0.04 1.46 1.13 1wheA16 LYS 79 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1wheA16 LYS 79 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 1wheA16 LYS 79 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1wheA16 LYS 79 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1wheA16 ASN 80 H -0.13 0.09 -0.04 -0.55 8.53 7.91 1wheA16 ASN 80 HA -0.02 0.19 0.46 -0.75 4.76 4.63 1wheA16 ASN 80 HB2 -0.10 -0.09 0.06 -0.04 2.88 2.71 1wheA16 ASN 80 HB3 -0.03 0.12 0.17 -0.04 2.79 3.00 1wheA16 ASN 80 HD21 -0.06 -0.09 0.04 -0.04 7.03 6.88 1wheA16 ASN 80 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1wheA16 CYS 81 H -0.10 0.24 -1.44 -0.55 8.50 6.65 1wheA16 CYS 81 HA 0.00 0.13 -0.15 -0.75 4.58 3.81 1wheA16 CYS 81 HB2 -0.01 0.24 -0.22 -0.04 2.97 2.94 1wheA16 CYS 81 HB3 0.08 -0.08 -0.01 -0.04 2.97 2.91 1wheA16 GLU 82 H -0.24 -0.15 -0.81 -0.55 8.60 6.85 1wheA16 GLU 82 HA 0.04 0.09 0.25 -0.75 4.29 3.91 1wheA16 GLU 82 HB2 -0.12 -0.02 -0.00 -0.04 2.09 1.91 1wheA16 GLU 82 HB3 -0.42 -0.05 -0.06 -0.04 1.99 1.42 1wheA16 GLU 82 HG2 0.18 0.01 0.14 -0.04 2.34 2.62 1wheA16 GLU 82 HG3 0.06 0.03 0.09 -0.04 2.34 2.47 1wheA16 PHE 83 H -0.04 0.16 -0.99 -0.55 8.34 6.92 1wheA16 PHE 83 HA 0.04 0.15 0.87 -0.75 4.62 4.93 1wheA16 PHE 83 HB2 0.03 0.07 0.04 -0.04 3.15 3.26 1wheA16 PHE 83 HB3 0.00 0.02 -0.09 -0.04 3.06 2.95 1wheA16 PHE 83 HD2 0.03 0.18 -0.36 -0.04 7.28 7.09 1wheA16 PHE 83 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1wheA16 PHE 83 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1wheA16 SER 84 H 0.15 0.21 0.03 -0.55 8.46 8.30 1wheA16 SER 84 HA -0.72 0.25 0.88 -0.75 4.49 4.15 1wheA16 SER 84 HB2 -0.06 -0.05 0.17 -0.04 3.95 3.97 1wheA16 SER 84 HB3 -0.52 0.11 0.06 -0.04 3.93 3.54 1wheA16 THR 85 H -0.26 0.32 0.00 -0.55 8.28 7.80 1wheA16 THR 85 HA -0.09 -0.03 0.27 -0.75 4.39 3.79 1wheA16 THR 85 HB -0.07 -0.03 -0.01 -0.04 4.32 4.18 1wheA16 THR 85 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 1wheA16 ARG 86 H -0.30 0.19 -0.16 -0.55 8.46 7.63 1wheA16 ARG 86 HA -0.09 0.26 0.72 -0.75 4.34 4.47 1wheA16 ARG 86 HB2 -0.11 -0.06 0.05 -0.04 1.90 1.74 1wheA16 ARG 86 HB3 -0.06 0.01 0.05 -0.04 1.80 1.76 1wheA16 ARG 86 HG2 -0.07 0.02 -0.31 -0.04 1.67 1.27 1wheA16 ARG 86 HG3 -0.05 -0.02 -0.06 -0.04 1.67 1.50 1wheA16 ARG 86 HD2 -0.04 0.07 0.04 -0.04 3.22 3.25 1wheA16 ARG 86 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11