============================================================================= 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 21.176 3.701 -3.907 -99.200 -91.000 PHE 22 1.000 9.358 -5.764 4.929 -99.200 -91.000 PHE 28 1.000 6.300 -4.206 0.806 -99.200 -91.000 TRP 29 1.040 9.106 -6.925 -2.464 -99.200 -91.000 TRP6 29 1.020 8.138 -4.743 -2.688 -99.200 -91.000 TYR 32 0.840 3.756 -3.892 -5.161 -99.200 -91.000 HIS 41 0.900 -16.221 1.373 -5.046 -99.200 -91.000 HIS 48 0.900 -12.750 8.023 -4.275 -99.200 -91.000 TYR 55 0.840 -8.887 -5.325 -0.699 -99.200 -91.000 PHE 63 1.000 -23.735 7.243 0.500 -99.200 -91.000 PHE 70 1.000 -27.555 0.158 6.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA8 ALA 1 HA -0.01 -0.01 0.17 -0.75 4.34 3.74 1wheA8 ALA 1 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 1wheA8 ASN 2 H -0.02 0.07 0.04 -0.55 8.53 8.08 1wheA8 ASN 2 HA -0.00 -0.02 0.37 -0.75 4.76 4.34 1wheA8 ASN 2 HB2 0.00 -0.01 -0.32 -0.04 2.88 2.51 1wheA8 ASN 2 HB3 0.01 0.15 0.49 -0.04 2.79 3.40 1wheA8 ASN 2 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1wheA8 ASN 2 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 1wheA8 SER 3 H -0.04 0.16 0.12 -0.55 8.46 8.15 1wheA8 SER 3 HA 0.00 0.25 0.87 -0.75 4.49 4.86 1wheA8 SER 3 HB2 -0.14 -0.01 -0.01 -0.04 3.95 3.75 1wheA8 SER 3 HB3 -0.29 -0.15 0.04 -0.04 3.93 3.49 1wheA8 PHE 4 H 0.11 0.19 0.15 -0.55 8.34 8.23 1wheA8 PHE 4 HA 0.01 0.13 0.48 -0.75 4.62 4.48 1wheA8 PHE 4 HB2 0.01 0.04 0.11 -0.04 3.15 3.27 1wheA8 PHE 4 HB3 0.01 0.03 0.14 -0.04 3.06 3.21 1wheA8 PHE 4 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 1wheA8 PHE 4 HE2 0.02 0.00 0.03 -0.04 7.38 7.39 1wheA8 PHE 4 HZ 0.02 -0.06 -0.01 -0.04 7.32 7.23 1wheA8 LEU 5 H -1.37 0.03 -0.21 -0.55 8.37 6.28 1wheA8 LEU 5 HA -0.25 0.07 0.19 -0.75 4.35 3.60 1wheA8 LEU 5 HB2 -0.70 -0.02 0.07 -0.04 1.64 0.95 1wheA8 LEU 5 HB3 -0.58 0.01 0.06 -0.04 1.64 1.08 1wheA8 LEU 5 HG -0.13 -0.00 0.08 -0.04 1.64 1.55 1wheA8 LEU 5 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 1wheA8 LEU 5 HD23 -0.14 0.02 0.03 -0.04 0.89 0.76 1wheA8 VAL 8 H 0.03 0.36 0.25 -0.55 8.24 8.34 1wheA8 VAL 8 HA 0.08 -0.10 0.26 -0.75 4.13 3.62 1wheA8 VAL 8 HB 0.09 -0.25 -0.11 -0.04 2.12 1.82 1wheA8 VAL 8 HG13 0.27 -0.03 -0.16 -0.04 0.97 1.00 1wheA8 VAL 8 HG23 0.01 -0.07 -0.14 -0.04 0.95 0.71 1wheA8 LYS 9 H 0.04 0.07 0.09 -0.55 8.42 8.07 1wheA8 LYS 9 HA 0.02 0.10 0.47 -0.75 4.32 4.16 1wheA8 LYS 9 HB2 0.03 -0.12 0.12 -0.04 1.87 1.85 1wheA8 LYS 9 HB3 0.02 0.14 -0.02 -0.04 1.79 1.89 1wheA8 LYS 9 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1wheA8 LYS 9 HG3 0.02 0.05 0.08 -0.04 1.46 1.56 1wheA8 LYS 9 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 1wheA8 LYS 9 HD3 0.03 -0.08 0.05 -0.04 1.68 1.64 1wheA8 LYS 9 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1wheA8 LYS 9 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1wheA8 GLN 10 H 0.03 -0.12 -0.28 -0.55 8.47 7.56 1wheA8 GLN 10 HA 0.01 -0.12 0.33 -0.75 4.36 3.83 1wheA8 GLN 10 HB2 -0.00 0.18 0.22 -0.04 2.15 2.51 1wheA8 GLN 10 HB3 -0.00 -0.10 0.09 -0.04 2.02 1.97 1wheA8 GLN 10 HG2 0.01 -0.14 -0.60 -0.04 2.40 1.63 1wheA8 GLN 10 HG3 0.00 0.18 -0.37 -0.04 2.39 2.16 1wheA8 GLN 10 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 1wheA8 GLN 10 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.58 1wheA8 GLY 11 H -0.01 0.08 0.18 -0.55 8.43 8.14 1wheA8 GLY 11 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 1wheA8 GLY 11 HA3 -0.01 0.21 0.69 -0.51 4.01 4.40 1wheA8 ASN 12 H -0.01 -0.05 0.05 -0.55 8.53 7.98 1wheA8 ASN 12 HA -0.01 0.26 0.85 -0.75 4.76 5.11 1wheA8 ASN 12 HB2 0.02 0.00 -0.04 -0.04 2.88 2.82 1wheA8 ASN 12 HB3 0.02 -0.08 0.09 -0.04 2.79 2.78 1wheA8 ASN 12 HD21 0.02 0.03 -0.15 -0.04 7.03 6.89 1wheA8 ASN 12 HD22 0.03 -0.00 -0.20 -0.04 7.74 7.52 1wheA8 LEU 13 H -0.00 0.00 0.11 -0.55 8.37 7.94 1wheA8 LEU 13 HA -0.14 0.09 0.24 -0.75 4.35 3.78 1wheA8 LEU 13 HB2 -0.23 0.26 -0.20 -0.04 1.64 1.43 1wheA8 LEU 13 HB3 -0.17 -0.01 -0.12 -0.04 1.64 1.30 1wheA8 LEU 13 HG -0.56 -0.02 -0.04 -0.04 1.64 0.97 1wheA8 LEU 13 HD13 -0.91 0.01 -0.09 -0.04 0.93 -0.11 1wheA8 LEU 13 HD23 -0.84 0.01 -0.11 -0.04 0.89 -0.08 1wheA8 ARG 15 H 0.06 0.06 0.06 -0.55 8.46 8.09 1wheA8 ARG 15 HA 0.08 0.11 0.14 -0.75 4.34 3.91 1wheA8 ARG 15 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 1wheA8 ARG 15 HB3 0.04 0.06 0.06 -0.04 1.80 1.92 1wheA8 ARG 15 HG2 0.05 -0.04 0.08 -0.04 1.67 1.71 1wheA8 ARG 15 HG3 0.03 0.04 0.05 -0.04 1.67 1.74 1wheA8 ARG 15 HD2 0.06 0.02 0.05 -0.04 3.22 3.30 1wheA8 ARG 15 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1wheA8 CYS 17 H 0.04 -0.00 -0.09 -0.55 8.50 7.90 1wheA8 CYS 17 HA 0.07 -0.13 0.09 -0.75 4.58 3.86 1wheA8 CYS 17 HB2 0.00 -0.19 -0.64 -0.04 2.97 2.11 1wheA8 CYS 17 HB3 0.01 0.10 -0.33 -0.04 2.97 2.71 1wheA8 LEU 18 H 0.12 0.08 -2.14 -0.55 8.37 5.89 1wheA8 LEU 18 HA 0.28 0.26 0.76 -0.75 4.35 4.89 1wheA8 LEU 18 HB2 0.49 0.11 -0.02 -0.04 1.64 2.18 1wheA8 LEU 18 HB3 0.22 -0.09 0.01 -0.04 1.64 1.75 1wheA8 LEU 18 HG 0.43 0.00 0.04 -0.04 1.64 2.08 1wheA8 LEU 18 HD13 0.15 0.02 0.08 -0.04 0.93 1.14 1wheA8 LEU 18 HD23 0.17 0.01 0.07 -0.04 0.89 1.11 1wheA8 ALA 21 H -0.00 0.11 0.05 -0.55 8.40 8.01 1wheA8 ALA 21 HA -0.09 -0.03 0.20 -0.75 4.34 3.67 1wheA8 ALA 21 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 1wheA8 CYS 22 H 0.04 0.16 0.21 -0.55 8.50 8.36 1wheA8 CYS 22 HA 0.17 0.13 0.67 -0.75 4.58 4.81 1wheA8 CYS 22 HB2 0.17 0.10 -0.03 -0.04 2.97 3.18 1wheA8 CYS 22 HB3 0.09 -0.07 -0.06 -0.04 2.97 2.89 1wheA8 SER 23 H 0.14 -0.11 0.15 -0.55 8.46 8.10 1wheA8 SER 23 HA 0.15 0.13 0.28 -0.75 4.49 4.30 1wheA8 SER 23 HB2 0.16 0.27 0.50 -0.04 3.95 4.84 1wheA8 SER 23 HB3 0.11 -0.11 -0.30 -0.04 3.93 3.59 1wheA8 LEU 24 H 0.10 -0.12 0.14 -0.55 8.37 7.94 1wheA8 LEU 24 HA 0.11 0.29 0.62 -0.75 4.35 4.62 1wheA8 LEU 24 HB2 0.14 0.06 -0.28 -0.04 1.64 1.52 1wheA8 LEU 24 HB3 0.11 -0.02 0.09 -0.04 1.64 1.79 1wheA8 LEU 24 HG 0.09 0.01 0.04 -0.04 1.64 1.74 1wheA8 LEU 24 HD13 0.07 -0.00 0.10 -0.04 0.93 1.05 1wheA8 LEU 24 HD23 0.09 0.03 0.06 -0.04 0.89 1.03 1wheA8 ALA 27 H 0.01 -0.02 0.12 -0.55 8.40 7.95 1wheA8 ALA 27 HA -0.12 0.09 0.25 -0.75 4.34 3.81 1wheA8 ALA 27 HB3 -0.15 -0.02 -0.29 -0.04 1.41 0.91 1wheA8 ARG 28 H -0.04 0.30 1.73 -0.55 8.46 9.90 1wheA8 ARG 28 HA 0.16 0.09 0.29 -0.75 4.34 4.11 1wheA8 ARG 28 HB2 0.08 -0.00 0.14 -0.04 1.90 2.07 1wheA8 ARG 28 HB3 0.03 0.33 0.27 -0.04 1.80 2.39 1wheA8 ARG 28 HG2 0.04 0.01 0.06 -0.04 1.67 1.74 1wheA8 ARG 28 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 1wheA8 ARG 28 HD2 0.02 -0.02 0.07 -0.04 3.22 3.24 1wheA8 ARG 28 HD3 0.08 0.00 0.08 -0.04 3.22 3.35 1wheA8 VAL 30 H 0.07 0.39 -0.26 -0.55 8.24 7.90 1wheA8 VAL 30 HA 0.00 -0.07 0.22 -0.75 4.13 3.53 1wheA8 VAL 30 HB -0.03 -0.13 0.17 -0.04 2.12 2.09 1wheA8 VAL 30 HG13 -0.15 0.06 0.04 -0.04 0.97 0.88 1wheA8 VAL 30 HG23 -0.04 -0.00 0.11 -0.04 0.95 0.98 1wheA8 PHE 31 H 0.16 0.24 0.64 -0.55 8.34 8.83 1wheA8 PHE 31 HA -0.15 0.12 0.43 -0.75 4.62 4.27 1wheA8 PHE 31 HB2 -0.26 -0.05 -0.02 -0.04 3.15 2.78 1wheA8 PHE 31 HB3 -0.34 0.14 -0.38 -0.04 3.06 2.44 1wheA8 PHE 31 HD2 -0.26 -0.01 -0.23 -0.04 7.28 6.74 1wheA8 PHE 31 HE2 -0.11 -0.09 -0.03 -0.04 7.38 7.11 1wheA8 PHE 31 HZ -0.07 -0.05 0.03 -0.04 7.32 7.19 1wheA8 ASP 33 H -1.48 0.12 0.12 -0.55 8.40 6.61 1wheA8 ASP 33 HA -0.21 -0.04 0.54 -0.75 4.63 4.16 1wheA8 ASP 33 HB2 0.04 -0.04 -0.20 -0.04 2.71 2.46 1wheA8 ASP 33 HB3 -0.02 -0.16 -0.07 -0.04 2.70 2.41 1wheA8 ALA 34 H -0.10 0.18 0.11 -0.55 8.40 8.05 1wheA8 ALA 34 HA -0.07 0.19 0.47 -0.75 4.34 4.18 1wheA8 ALA 34 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1wheA8 GLN 36 H 0.06 0.10 -0.22 -0.55 8.47 7.86 1wheA8 GLN 36 HA 0.18 -0.03 0.28 -0.75 4.36 4.03 1wheA8 GLN 36 HB2 0.14 -0.04 -0.05 -0.04 2.15 2.16 1wheA8 GLN 36 HB3 0.43 0.10 -0.20 -0.04 2.02 2.31 1wheA8 GLN 36 HG2 0.05 -0.00 -0.12 -0.04 2.40 2.29 1wheA8 GLN 36 HG3 0.21 -0.04 0.05 -0.04 2.39 2.57 1wheA8 GLN 36 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1wheA8 GLN 36 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.58 1wheA8 THR 37 H 0.20 0.48 -0.46 -0.55 8.28 7.95 1wheA8 THR 37 HA 0.44 -0.10 0.47 -0.75 4.39 4.44 1wheA8 THR 37 HB 0.23 -0.08 0.14 -0.04 4.32 4.57 1wheA8 THR 37 HG23 0.19 0.05 0.16 -0.04 1.22 1.58 1wheA8 ASP 38 H 0.14 0.23 -0.20 -0.55 8.40 8.02 1wheA8 ASP 38 HA 0.11 0.09 0.35 -0.75 4.63 4.43 1wheA8 ASP 38 HB2 0.07 -0.01 0.01 -0.04 2.71 2.74 1wheA8 ASP 38 HB3 0.08 0.00 -0.05 -0.04 2.70 2.69 1wheA8 PHE 40 H 0.28 0.05 0.09 -0.55 8.34 8.20 1wheA8 PHE 40 HA 0.03 0.05 0.24 -0.75 4.62 4.18 1wheA8 PHE 40 HB2 -0.01 -0.08 0.04 -0.04 3.15 3.07 1wheA8 PHE 40 HB3 0.06 0.05 -0.03 -0.04 3.06 3.10 1wheA8 PHE 40 HD2 -0.31 -0.04 -0.06 -0.04 7.28 6.83 1wheA8 PHE 40 HE2 -1.14 -0.05 -0.13 -0.04 7.38 6.02 1wheA8 PHE 40 HZ -0.95 0.20 -0.11 -0.04 7.32 6.42 1wheA8 TRP 41 H 0.47 0.14 -0.02 -0.55 7.97 8.00 1wheA8 TRP 41 HA -0.45 0.06 0.53 -0.75 4.62 4.01 1wheA8 TRP 41 HB2 0.10 0.02 0.19 -0.04 3.23 3.50 1wheA8 TRP 41 HB3 0.01 -0.14 0.20 -0.04 3.23 3.26 1wheA8 TRP 41 HD1 0.04 -0.01 0.02 -0.04 7.22 7.23 1wheA8 TRP 41 HE1 0.03 0.03 -0.03 -0.04 10.20 10.18 1wheA8 TRP 41 HE3 -2.20 -0.01 -0.59 -0.04 7.59 4.75 1wheA8 TRP 41 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.39 1wheA8 TRP 41 HZ3 -1.36 0.00 -0.10 -0.04 7.13 5.63 1wheA8 TRP 41 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.10 1wheA8 SER 42 H 0.33 0.14 0.14 -0.55 8.46 8.52 1wheA8 SER 42 HA 0.11 -0.07 0.35 -0.75 4.49 4.13 1wheA8 SER 42 HB2 0.13 0.04 0.05 -0.04 3.95 4.13 1wheA8 SER 42 HB3 0.08 0.09 -0.04 -0.04 3.93 4.01 1wheA8 LYS 43 H -0.03 -0.02 -0.19 -0.55 8.42 7.63 1wheA8 LYS 43 HA -0.15 -0.04 0.26 -0.75 4.32 3.64 1wheA8 LYS 43 HB2 -0.02 0.08 -0.49 -0.04 1.87 1.40 1wheA8 LYS 43 HB3 -0.06 -0.01 0.26 -0.04 1.79 1.94 1wheA8 LYS 43 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.36 1wheA8 LYS 43 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1wheA8 LYS 43 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1wheA8 LYS 43 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1wheA8 LYS 43 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 1wheA8 LYS 43 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1wheA8 TYR 44 H -0.44 -0.14 -0.19 -0.55 8.29 6.97 1wheA8 TYR 44 HA -0.33 0.23 0.39 -0.75 4.56 4.10 1wheA8 TYR 44 HB2 -1.57 -0.04 0.15 -0.04 3.06 1.56 1wheA8 TYR 44 HB3 -1.00 -0.06 0.15 -0.04 2.98 2.04 1wheA8 TYR 44 HD2 -0.60 -0.08 -0.05 -0.04 7.15 6.38 1wheA8 TYR 44 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1wheA8 LYS 45 H 0.02 0.26 0.43 -0.55 8.42 8.58 1wheA8 LYS 45 HA -0.21 0.13 0.74 -0.75 4.32 4.23 1wheA8 LYS 45 HB2 -0.03 0.09 0.26 -0.04 1.87 2.15 1wheA8 LYS 45 HB3 -0.05 -0.11 0.10 -0.04 1.79 1.69 1wheA8 LYS 45 HG2 -0.11 0.10 -0.02 -0.04 1.46 1.39 1wheA8 LYS 45 HG3 -0.06 -0.05 0.08 -0.04 1.46 1.40 1wheA8 LYS 45 HD2 -0.07 -0.05 0.04 -0.04 1.69 1.57 1wheA8 LYS 45 HD3 -0.12 0.01 0.14 -0.04 1.68 1.67 1wheA8 LYS 45 HE2 -0.11 -0.02 0.02 -0.04 2.99 2.83 1wheA8 LYS 45 HE3 -0.13 0.04 -0.04 -0.04 2.99 2.82 1wheA8 ASP 46 H 0.21 0.11 0.04 -0.55 8.40 8.22 1wheA8 ASP 46 HA 0.30 -0.09 0.32 -0.75 4.63 4.40 1wheA8 ASP 46 HB2 -0.16 -0.02 -0.43 -0.04 2.71 2.06 1wheA8 ASP 46 HB3 -0.03 0.22 0.31 -0.04 2.70 3.15 1wheA8 GLY 47 H 0.04 -0.02 -0.44 -0.55 8.43 7.46 1wheA8 GLY 47 HA2 0.03 0.04 0.29 -0.51 4.01 3.85 1wheA8 GLY 47 HA3 0.08 0.06 0.31 -0.51 4.01 3.94 1wheA8 ASP 48 H 0.01 0.14 0.06 -0.55 8.40 8.06 1wheA8 ASP 48 HA -0.06 0.24 0.58 -0.75 4.63 4.64 1wheA8 ASP 48 HB2 -0.04 0.00 0.08 -0.04 2.71 2.71 1wheA8 ASP 48 HB3 -0.07 -0.07 0.15 -0.04 2.70 2.67 1wheA8 GLN 49 H -0.05 0.35 -0.70 -0.55 8.47 7.52 1wheA8 GLN 49 HA -1.34 -0.03 0.24 -0.75 4.36 2.47 1wheA8 GLN 49 HB2 -0.03 0.03 -0.10 -0.04 2.15 2.01 1wheA8 GLN 49 HB3 0.04 -0.01 0.21 -0.04 2.02 2.22 1wheA8 GLN 49 HG2 0.14 0.13 -0.07 -0.04 2.40 2.56 1wheA8 GLN 49 HG3 0.41 0.25 -0.16 -0.04 2.39 2.85 1wheA8 GLN 49 HE21 0.16 -0.25 -0.27 -0.04 6.97 6.56 1wheA8 GLN 49 HE22 0.17 -0.07 -0.06 -0.04 7.69 7.68 1wheA8 CYS 50 H -0.16 0.03 -1.02 -0.55 8.50 6.81 1wheA8 CYS 50 HA -0.14 0.07 0.81 -0.75 4.58 4.57 1wheA8 CYS 50 HB2 -0.06 -0.03 -0.01 -0.04 2.97 2.82 1wheA8 CYS 50 HB3 -0.05 -0.01 0.07 -0.04 2.97 2.94 1wheA8 GLU 51 H -0.12 0.20 -0.00 -0.55 8.60 8.13 1wheA8 GLU 51 HA -0.05 0.15 0.62 -0.75 4.29 4.26 1wheA8 GLU 51 HB2 -0.03 -0.08 0.16 -0.04 2.09 2.10 1wheA8 GLU 51 HB3 -0.04 0.02 0.11 -0.04 1.99 2.04 1wheA8 GLU 51 HG2 -0.06 -0.02 0.06 -0.04 2.34 2.29 1wheA8 GLU 51 HG3 -0.12 0.43 0.15 -0.04 2.34 2.76 1wheA8 GLY 52 H -0.02 0.11 0.06 -0.55 8.43 8.03 1wheA8 GLY 52 HA2 0.01 0.23 0.77 -0.51 4.01 4.51 1wheA8 GLY 52 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 1wheA8 HIS 53 H 0.04 -0.05 -0.42 -0.55 8.41 7.44 1wheA8 HIS 53 HA -0.03 -0.01 0.32 -0.75 4.63 4.15 1wheA8 HIS 53 HB2 -0.02 -0.04 -0.26 -0.04 3.26 2.90 1wheA8 HIS 53 HB3 -0.03 0.26 0.53 -0.04 3.20 3.93 1wheA8 HIS 53 HD2 -0.04 -0.07 -0.04 -0.04 6.97 6.77 1wheA8 HIS 53 HE1 -0.01 -0.12 -0.73 -0.04 7.75 6.84 1wheA8 PRO 54 HA -0.05 0.07 0.33 -0.51 4.44 4.28 1wheA8 PRO 54 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 1wheA8 PRO 54 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 1wheA8 PRO 54 HG2 0.04 0.15 0.09 -0.04 2.03 2.27 1wheA8 PRO 54 HG3 -0.10 0.03 0.07 -0.04 2.03 1.99 1wheA8 PRO 54 HD2 0.15 0.13 0.23 -0.04 3.68 4.14 1wheA8 PRO 54 HD3 0.00 -0.11 0.19 -0.04 3.65 3.69 1wheA8 CYS 55 H -0.22 -0.01 -0.49 -0.55 8.50 7.23 1wheA8 CYS 55 HA -0.14 0.07 0.61 -0.75 4.58 4.37 1wheA8 CYS 55 HB2 0.01 0.04 -0.16 -0.04 2.97 2.81 1wheA8 CYS 55 HB3 -0.01 0.09 -0.03 -0.04 2.97 2.98 1wheA8 LEU 56 H -0.17 0.15 0.08 -0.55 8.37 7.88 1wheA8 LEU 56 HA -0.22 0.14 0.65 -0.75 4.35 4.17 1wheA8 LEU 56 HB2 -0.12 0.33 -0.05 -0.04 1.64 1.76 1wheA8 LEU 56 HB3 -0.09 -0.12 0.10 -0.04 1.64 1.49 1wheA8 LEU 56 HG -0.11 -0.01 0.04 -0.04 1.64 1.52 1wheA8 LEU 56 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.80 1wheA8 LEU 56 HD23 -0.11 0.01 -0.18 -0.04 0.89 0.56 1wheA8 ASN 57 H -0.13 0.13 0.14 -0.55 8.53 8.12 1wheA8 ASN 57 HA -0.17 0.01 0.32 -0.75 4.76 4.16 1wheA8 ASN 57 HB2 -1.33 -0.01 0.18 -0.04 2.88 1.68 1wheA8 ASN 57 HB3 -0.70 0.01 0.09 -0.04 2.79 2.15 1wheA8 ASN 57 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.92 1wheA8 ASN 57 HD22 -0.02 -0.07 -0.31 -0.04 7.74 7.30 1wheA8 GLN 58 H -0.09 0.05 -0.13 -0.55 8.47 7.76 1wheA8 GLN 58 HA 0.04 -0.01 0.29 -0.75 4.36 3.92 1wheA8 GLN 58 HB2 -0.09 -0.12 -0.70 -0.04 2.15 1.20 1wheA8 GLN 58 HB3 -0.10 0.04 0.18 -0.04 2.02 2.10 1wheA8 GLN 58 HG2 -0.05 -0.03 0.06 -0.04 2.40 2.34 1wheA8 GLN 58 HG3 -0.02 0.02 0.09 -0.04 2.39 2.43 1wheA8 GLN 58 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1wheA8 GLN 58 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1wheA8 GLY 59 H -0.07 0.12 -0.96 -0.55 8.43 6.97 1wheA8 GLY 59 HA2 -0.07 0.07 0.09 -0.51 4.01 3.59 1wheA8 GLY 59 HA3 0.06 0.36 0.25 -0.51 4.01 4.18 1wheA8 HIS 60 H 0.14 -0.06 -0.21 -0.55 8.41 7.74 1wheA8 HIS 60 HA -0.19 0.24 0.85 -0.75 4.63 4.78 1wheA8 HIS 60 HB2 -0.01 -0.07 -0.04 -0.04 3.26 3.10 1wheA8 HIS 60 HB3 -0.02 -0.04 -0.11 -0.04 3.20 2.99 1wheA8 HIS 60 HD2 -0.15 -0.01 0.07 -0.04 6.97 6.84 1wheA8 HIS 60 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1wheA8 CYS 61 H -0.16 0.22 0.05 -0.55 8.50 8.07 1wheA8 CYS 61 HA 0.14 0.02 0.63 -0.75 4.58 4.62 1wheA8 CYS 61 HB2 0.13 -0.08 0.10 -0.04 2.97 3.09 1wheA8 CYS 61 HB3 -0.05 0.01 0.14 -0.04 2.97 3.03 1wheA8 LYS 62 H 0.09 0.26 0.07 -0.55 8.42 8.29 1wheA8 LYS 62 HA -0.00 0.22 0.56 -0.75 4.32 4.34 1wheA8 LYS 62 HB2 0.09 -0.19 0.07 -0.04 1.87 1.79 1wheA8 LYS 62 HB3 0.04 0.04 0.05 -0.04 1.79 1.87 1wheA8 LYS 62 HG2 0.06 0.11 -0.20 -0.04 1.46 1.39 1wheA8 LYS 62 HG3 0.05 -0.04 -0.13 -0.04 1.46 1.29 1wheA8 LYS 62 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 1wheA8 LYS 62 HD3 -0.04 0.09 -0.24 -0.04 1.68 1.44 1wheA8 LYS 62 HE2 0.05 0.09 -0.23 -0.04 2.99 2.87 1wheA8 LYS 62 HE3 0.04 -0.04 -0.11 -0.04 2.99 2.84 1wheA8 GLY 64 H 0.19 0.32 0.21 -0.55 8.43 8.61 1wheA8 GLY 64 HA2 0.09 -0.17 0.26 -0.51 4.01 3.68 1wheA8 GLY 64 HA3 0.10 -0.09 0.12 -0.51 4.01 3.63 1wheA8 ILE 65 H 0.10 0.07 0.06 -0.55 8.25 7.93 1wheA8 ILE 65 HA 0.12 0.01 0.38 -0.75 4.18 3.93 1wheA8 ILE 65 HB 0.09 -0.08 0.19 -0.04 1.89 2.05 1wheA8 ILE 65 HG12 -0.15 0.04 0.06 -0.04 1.49 1.40 1wheA8 ILE 65 HG13 0.03 -0.07 0.10 -0.04 1.21 1.23 1wheA8 ILE 65 HG23 -0.42 -0.05 0.04 -0.04 0.93 0.46 1wheA8 ILE 65 HD13 -0.53 0.01 -0.03 -0.04 0.88 0.29 1wheA8 GLY 66 H 0.14 0.17 0.18 -0.55 8.43 8.36 1wheA8 GLY 66 HA2 0.10 -0.07 0.35 -0.51 4.01 3.88 1wheA8 GLY 66 HA3 0.10 0.16 0.86 -0.51 4.01 4.61 1wheA8 ASP 67 H 0.09 0.16 -0.38 -0.55 8.40 7.73 1wheA8 ASP 67 HA -0.13 0.17 0.89 -0.75 4.63 4.80 1wheA8 ASP 67 HB2 -0.02 -0.04 -0.06 -0.04 2.71 2.55 1wheA8 ASP 67 HB3 -0.15 0.03 0.06 -0.04 2.70 2.60 1wheA8 TYR 68 H -0.68 0.21 0.16 -0.55 8.29 7.43 1wheA8 TYR 68 HA 0.03 0.08 0.18 -0.75 4.56 4.09 1wheA8 TYR 68 HB2 0.03 0.21 0.11 -0.04 3.06 3.37 1wheA8 TYR 68 HB3 0.03 -0.01 0.12 -0.04 2.98 3.08 1wheA8 TYR 68 HD2 0.03 0.10 -0.32 -0.04 7.15 6.92 1wheA8 TYR 68 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.77 1wheA8 THR 69 H 0.21 0.12 0.09 -0.55 8.28 8.15 1wheA8 THR 69 HA 0.06 0.23 0.86 -0.75 4.39 4.78 1wheA8 THR 69 HB 0.06 -0.01 0.08 -0.04 4.32 4.41 1wheA8 THR 69 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1wheA8 CYS 70 H 0.06 0.21 0.14 -0.55 8.50 8.36 1wheA8 CYS 70 HA 0.12 0.09 0.74 -0.75 4.58 4.78 1wheA8 CYS 70 HB2 0.07 -0.06 -0.22 -0.04 2.97 2.73 1wheA8 CYS 70 HB3 0.03 0.03 -0.11 -0.04 2.97 2.89 1wheA8 THR 71 H 0.13 0.41 0.18 -0.55 8.28 8.44 1wheA8 THR 71 HA 0.05 0.21 0.89 -0.75 4.39 4.78 1wheA8 THR 71 HB 0.11 0.18 0.13 -0.04 4.32 4.70 1wheA8 THR 71 HG23 0.08 -0.05 -0.12 -0.04 1.22 1.09 1wheA8 CYS 72 H 0.03 0.08 0.15 -0.55 8.50 8.20 1wheA8 CYS 72 HA -0.16 0.31 0.89 -0.75 4.58 4.87 1wheA8 CYS 72 HB2 -0.17 -0.02 -0.09 -0.04 2.97 2.65 1wheA8 CYS 72 HB3 -0.20 0.16 -0.07 -0.04 2.97 2.82 1wheA8 ALA 73 H 0.08 0.18 0.23 -0.55 8.40 8.35 1wheA8 ALA 73 HA 0.09 0.07 0.26 -0.75 4.34 4.00 1wheA8 ALA 73 HB3 0.17 0.02 -0.09 -0.04 1.41 1.47 1wheA8 GLU 74 H 0.19 0.19 0.14 -0.55 8.60 8.58 1wheA8 GLU 74 HA 0.09 0.14 0.61 -0.75 4.29 4.38 1wheA8 GLU 74 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 1wheA8 GLU 74 HB3 0.06 -0.03 0.14 -0.04 1.99 2.13 1wheA8 GLU 74 HG2 0.01 0.01 -0.28 -0.04 2.34 2.04 1wheA8 GLU 74 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 1wheA8 GLY 75 H 0.07 0.07 -0.06 -0.55 8.43 7.97 1wheA8 GLY 75 HA2 -0.12 0.28 0.68 -0.51 4.01 4.33 1wheA8 GLY 75 HA3 -0.33 0.01 0.34 -0.51 4.01 3.52 1wheA8 PHE 76 H 0.14 0.42 -0.59 -0.55 8.34 7.76 1wheA8 PHE 76 HA 0.04 -0.02 0.95 -0.75 4.62 4.84 1wheA8 PHE 76 HB2 0.01 -0.06 -0.13 -0.04 3.15 2.93 1wheA8 PHE 76 HB3 -0.01 0.12 -0.04 -0.04 3.06 3.09 1wheA8 PHE 76 HD2 0.02 0.05 -0.29 -0.04 7.28 7.02 1wheA8 PHE 76 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 1wheA8 PHE 76 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1wheA8 GLU 77 H 0.17 0.24 0.06 -0.55 8.60 8.52 1wheA8 GLU 77 HA 0.03 0.20 0.54 -0.75 4.29 4.31 1wheA8 GLU 77 HB2 0.06 -0.01 0.13 -0.04 2.09 2.23 1wheA8 GLU 77 HB3 0.07 0.12 -0.28 -0.04 1.99 1.86 1wheA8 GLU 77 HG2 0.23 -0.17 -0.14 -0.04 2.34 2.23 1wheA8 GLU 77 HG3 0.29 0.00 -0.36 -0.04 2.34 2.23 1wheA8 GLY 78 H -0.06 0.19 0.11 -0.55 8.43 8.13 1wheA8 GLY 78 HA2 -0.23 0.08 0.34 -0.51 4.01 3.68 1wheA8 GLY 78 HA3 -1.11 0.13 0.79 -0.51 4.01 3.30 1wheA8 LYS 79 H -0.22 0.16 0.12 -0.55 8.42 7.92 1wheA8 LYS 79 HA -0.07 0.12 0.39 -0.75 4.32 4.00 1wheA8 LYS 79 HB2 -0.04 0.04 0.16 -0.04 1.87 1.99 1wheA8 LYS 79 HB3 -0.09 -0.14 0.21 -0.04 1.79 1.74 1wheA8 LYS 79 HG2 -0.02 0.03 0.01 -0.04 1.46 1.43 1wheA8 LYS 79 HG3 -0.05 0.08 -0.25 -0.04 1.46 1.20 1wheA8 LYS 79 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1wheA8 LYS 79 HD3 -0.03 -0.02 0.07 -0.04 1.68 1.65 1wheA8 LYS 79 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1wheA8 LYS 79 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1wheA8 ASN 80 H -0.15 0.08 -0.03 -0.55 8.53 7.89 1wheA8 ASN 80 HA -0.08 0.23 0.52 -0.75 4.76 4.69 1wheA8 ASN 80 HB2 -0.08 -0.08 0.08 -0.04 2.88 2.75 1wheA8 ASN 80 HB3 -0.08 0.06 0.17 -0.04 2.79 2.90 1wheA8 ASN 80 HD21 -0.05 0.08 0.02 -0.04 7.03 7.04 1wheA8 ASN 80 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 1wheA8 CYS 81 H -0.20 0.36 -1.37 -0.55 8.50 6.74 1wheA8 CYS 81 HA -0.12 0.09 -0.12 -0.75 4.58 3.68 1wheA8 CYS 81 HB2 -0.11 0.26 -0.36 -0.04 2.97 2.72 1wheA8 CYS 81 HB3 -0.02 -0.08 -0.03 -0.04 2.97 2.81 1wheA8 GLU 82 H -0.28 -0.17 -0.84 -0.55 8.60 6.77 1wheA8 GLU 82 HA 0.02 0.09 0.28 -0.75 4.29 3.93 1wheA8 GLU 82 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.02 1wheA8 GLU 82 HB3 -0.01 -0.10 -0.04 -0.04 1.99 1.81 1wheA8 GLU 82 HG2 0.13 -0.03 0.01 -0.04 2.34 2.41 1wheA8 GLU 82 HG3 0.23 0.03 0.03 -0.04 2.34 2.60 1wheA8 PHE 83 H -0.17 0.00 -0.95 -0.55 8.34 6.67 1wheA8 PHE 83 HA 0.06 0.17 0.63 -0.75 4.62 4.73 1wheA8 PHE 83 HB2 0.06 -0.04 0.05 -0.04 3.15 3.18 1wheA8 PHE 83 HB3 0.03 0.02 0.06 -0.04 3.06 3.13 1wheA8 PHE 83 HD2 0.03 0.05 -0.49 -0.04 7.28 6.84 1wheA8 PHE 83 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 1wheA8 PHE 83 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1wheA8 SER 84 H 0.26 0.07 -0.07 -0.55 8.46 8.17 1wheA8 SER 84 HA -0.29 0.09 0.62 -0.75 4.49 4.16 1wheA8 SER 84 HB2 0.12 0.23 -0.36 -0.04 3.95 3.89 1wheA8 SER 84 HB3 -0.08 -0.07 0.08 -0.04 3.93 3.82 1wheA8 THR 85 H -0.08 -0.03 -0.26 -0.55 8.28 7.36 1wheA8 THR 85 HA -0.01 -0.03 0.27 -0.75 4.39 3.87 1wheA8 THR 85 HB -0.02 0.03 -0.02 -0.04 4.32 4.27 1wheA8 THR 85 HG23 0.02 -0.05 -0.31 -0.04 1.22 0.84 1wheA8 ARG 86 H -0.29 0.18 -0.38 -0.55 8.46 7.42 1wheA8 ARG 86 HA -0.17 -0.04 0.16 -0.75 4.34 3.53 1wheA8 ARG 86 HB2 -0.14 0.25 -0.30 -0.04 1.90 1.68 1wheA8 ARG 86 HB3 -0.08 0.02 0.05 -0.04 1.80 1.75 1wheA8 ARG 86 HG2 -0.18 -0.03 0.02 -0.04 1.67 1.44 1wheA8 ARG 86 HG3 -0.08 0.01 -0.00 -0.04 1.67 1.55 1wheA8 ARG 86 HD2 -0.05 0.00 0.02 -0.04 3.22 3.16 1wheA8 ARG 86 HD3 -0.07 -0.02 0.05 -0.04 3.22 3.14