============================================================================= 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 14.786 -3.254 4.261 -99.200 -91.000 PHE 22 1.000 7.026 1.473 -5.213 -99.200 -91.000 PHE 28 1.000 4.428 5.115 -2.537 -99.200 -91.000 TRP 29 1.040 9.012 8.713 -1.966 -99.200 -91.000 TRP6 29 1.020 8.144 7.023 -0.505 -99.200 -91.000 TYR 32 0.840 2.420 7.933 1.604 -99.200 -91.000 HIS 41 0.900 -10.623 -2.267 7.912 -99.200 -91.000 HIS 48 0.900 -5.982 -8.016 -0.327 -99.200 -91.000 TYR 55 0.840 -9.138 3.949 -0.421 -99.200 -91.000 PHE 63 1.000 -17.552 -11.023 2.693 -99.200 -91.000 PHE 70 1.000 -24.035 -2.068 3.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whfA3 ALA 1 HA 0.00 -0.02 0.19 -0.75 4.34 3.76 1whfA3 ALA 1 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1whfA3 ASN 2 H 0.01 0.19 0.08 -0.55 8.53 8.26 1whfA3 ASN 2 HA 0.01 0.10 0.59 -0.75 4.76 4.71 1whfA3 ASN 2 HB2 0.02 -0.04 -0.04 -0.04 2.88 2.78 1whfA3 ASN 2 HB3 0.01 0.14 -0.07 -0.04 2.79 2.83 1whfA3 ASN 2 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 1whfA3 ASN 2 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 1whfA3 SER 3 H 0.02 0.29 0.13 -0.55 8.46 8.35 1whfA3 SER 3 HA 0.05 0.12 0.69 -0.75 4.49 4.59 1whfA3 SER 3 HB2 0.01 0.12 -0.27 -0.04 3.95 3.77 1whfA3 SER 3 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.83 1whfA3 PHE 4 H 0.19 0.19 0.15 -0.55 8.34 8.32 1whfA3 PHE 4 HA 0.01 0.14 0.52 -0.75 4.62 4.53 1whfA3 PHE 4 HB2 0.01 0.04 0.12 -0.04 3.15 3.27 1whfA3 PHE 4 HB3 0.00 -0.02 0.16 -0.04 3.06 3.16 1whfA3 PHE 4 HD2 0.01 -0.02 0.05 -0.04 7.28 7.28 1whfA3 PHE 4 HE2 0.03 -0.08 0.08 -0.04 7.38 7.36 1whfA3 PHE 4 HZ 0.04 -0.04 0.19 -0.04 7.32 7.46 1whfA3 LEU 5 H -0.14 0.01 -0.30 -0.55 8.37 7.38 1whfA3 LEU 5 HA -0.74 0.12 0.36 -0.75 4.35 3.33 1whfA3 LEU 5 HB2 -0.15 -0.04 0.05 -0.04 1.64 1.45 1whfA3 LEU 5 HB3 -0.13 0.06 0.06 -0.04 1.64 1.58 1whfA3 LEU 5 HG -0.29 0.01 -0.05 -0.04 1.64 1.27 1whfA3 LEU 5 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1whfA3 LEU 5 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.80 1whfA3 VAL 8 H -0.15 0.08 0.06 -0.55 8.24 7.69 1whfA3 VAL 8 HA -0.21 -0.11 0.16 -0.75 4.13 3.21 1whfA3 VAL 8 HB -0.09 -0.11 -0.13 -0.04 2.12 1.74 1whfA3 VAL 8 HG13 -0.19 -0.03 -0.43 -0.04 0.97 0.28 1whfA3 VAL 8 HG23 -0.06 0.00 0.16 -0.04 0.95 1.01 1whfA3 LYS 9 H 0.02 0.15 0.15 -0.55 8.42 8.18 1whfA3 LYS 9 HA 0.01 0.09 0.40 -0.75 4.32 4.07 1whfA3 LYS 9 HB2 0.04 0.04 0.09 -0.04 1.87 2.01 1whfA3 LYS 9 HB3 0.07 0.04 0.18 -0.04 1.79 2.04 1whfA3 LYS 9 HG2 0.10 -0.09 0.13 -0.04 1.46 1.55 1whfA3 LYS 9 HG3 0.05 -0.03 -0.16 -0.04 1.46 1.28 1whfA3 LYS 9 HD2 0.10 -0.07 -0.01 -0.04 1.69 1.68 1whfA3 LYS 9 HD3 0.06 0.05 -0.02 -0.04 1.68 1.74 1whfA3 LYS 9 HE2 0.20 0.02 0.10 -0.04 2.99 3.28 1whfA3 LYS 9 HE3 0.12 -0.01 0.05 -0.04 2.99 3.11 1whfA3 GLN 10 H 0.01 -0.10 -0.46 -0.55 8.47 7.37 1whfA3 GLN 10 HA -0.02 0.07 0.26 -0.75 4.36 3.92 1whfA3 GLN 10 HB2 -0.01 0.19 0.50 -0.04 2.15 2.80 1whfA3 GLN 10 HB3 0.00 -0.15 -0.27 -0.04 2.02 1.56 1whfA3 GLN 10 HG2 -0.03 0.25 -0.21 -0.04 2.40 2.37 1whfA3 GLN 10 HG3 -0.03 -0.05 0.12 -0.04 2.39 2.39 1whfA3 GLN 10 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.84 1whfA3 GLN 10 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.64 1whfA3 GLY 11 H 0.04 -0.05 -0.03 -0.55 8.43 7.84 1whfA3 GLY 11 HA2 0.08 -0.09 0.35 -0.51 4.01 3.84 1whfA3 GLY 11 HA3 0.02 0.17 0.50 -0.51 4.01 4.19 1whfA3 ASN 12 H 0.06 -0.00 0.09 -0.55 8.53 8.12 1whfA3 ASN 12 HA -0.03 0.30 0.78 -0.75 4.76 5.06 1whfA3 ASN 12 HB2 0.05 0.02 0.03 -0.04 2.88 2.93 1whfA3 ASN 12 HB3 0.07 -0.11 0.12 -0.04 2.79 2.83 1whfA3 ASN 12 HD21 0.06 -0.13 0.09 -0.04 7.03 7.01 1whfA3 ASN 12 HD22 0.05 0.10 0.05 -0.04 7.74 7.90 1whfA3 LEU 13 H -0.01 0.11 0.10 -0.55 8.37 8.03 1whfA3 LEU 13 HA -0.32 0.26 0.38 -0.75 4.35 3.91 1whfA3 LEU 13 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 1whfA3 LEU 13 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 1whfA3 LEU 13 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1whfA3 LEU 13 HD13 -0.11 0.02 0.05 -0.04 0.93 0.85 1whfA3 LEU 13 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.71 1whfA3 ARG 15 H 0.15 0.14 0.02 -0.55 8.46 8.21 1whfA3 ARG 15 HA 0.11 0.06 0.10 -0.75 4.34 3.86 1whfA3 ARG 15 HB2 0.07 -0.04 0.07 -0.04 1.90 1.97 1whfA3 ARG 15 HB3 0.03 0.04 0.11 -0.04 1.80 1.94 1whfA3 ARG 15 HG2 0.07 -0.03 0.04 -0.04 1.67 1.71 1whfA3 ARG 15 HG3 0.01 0.14 0.12 -0.04 1.67 1.89 1whfA3 ARG 15 HD2 -0.00 0.12 0.05 -0.04 3.22 3.35 1whfA3 ARG 15 HD3 0.04 -0.07 0.08 -0.04 3.22 3.23 1whfA3 CYS 17 H 0.15 0.24 0.05 -0.55 8.50 8.39 1whfA3 CYS 17 HA 0.10 -0.12 0.36 -0.75 4.58 4.16 1whfA3 CYS 17 HB2 0.25 0.18 -0.09 -0.04 2.97 3.27 1whfA3 CYS 17 HB3 0.19 -0.37 0.18 -0.04 2.97 2.93 1whfA3 LEU 18 H 0.11 0.34 -0.92 -0.55 8.37 7.36 1whfA3 LEU 18 HA 0.16 0.13 0.22 -0.75 4.35 4.10 1whfA3 LEU 18 HB2 0.09 0.13 0.06 -0.04 1.64 1.88 1whfA3 LEU 18 HB3 0.04 0.02 0.09 -0.04 1.64 1.76 1whfA3 LEU 18 HG 0.07 0.01 0.02 -0.04 1.64 1.70 1whfA3 LEU 18 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1whfA3 LEU 18 HD23 0.22 -0.02 -0.05 -0.04 0.89 1.00 1whfA3 ALA 21 H -0.04 0.13 0.03 -0.55 8.40 7.97 1whfA3 ALA 21 HA -0.11 0.02 0.25 -0.75 4.34 3.74 1whfA3 ALA 21 HB3 0.05 -0.02 0.10 -0.04 1.41 1.49 1whfA3 CYS 22 H 0.04 0.05 0.12 -0.55 8.50 8.17 1whfA3 CYS 22 HA 0.25 0.19 0.77 -0.75 4.58 5.03 1whfA3 CYS 22 HB2 0.25 0.05 -0.01 -0.04 2.97 3.21 1whfA3 CYS 22 HB3 0.30 0.03 0.08 -0.04 2.97 3.33 1whfA3 SER 23 H 0.14 0.14 0.11 -0.55 8.46 8.31 1whfA3 SER 23 HA 0.15 0.17 0.35 -0.75 4.49 4.40 1whfA3 SER 23 HB2 -0.02 -0.07 0.20 -0.04 3.95 4.02 1whfA3 SER 23 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 1whfA3 LEU 24 H 0.01 0.32 0.33 -0.55 8.37 8.49 1whfA3 LEU 24 HA -0.30 0.27 0.61 -0.75 4.35 4.17 1whfA3 LEU 24 HB2 -0.22 -0.01 0.03 -0.04 1.64 1.40 1whfA3 LEU 24 HB3 -0.29 -0.00 0.09 -0.04 1.64 1.40 1whfA3 LEU 24 HG -0.60 -0.01 -0.02 -0.04 1.64 0.97 1whfA3 LEU 24 HD13 -2.20 -0.00 -0.00 -0.04 0.93 -1.32 1whfA3 LEU 24 HD23 -0.61 0.04 -0.23 -0.04 0.89 0.06 1whfA3 ALA 27 H 0.26 0.22 -0.18 -0.55 8.40 8.15 1whfA3 ALA 27 HA 0.47 -0.05 -0.00 -0.75 4.34 4.00 1whfA3 ALA 27 HB3 0.39 -0.02 -0.45 -0.04 1.41 1.28 1whfA3 ARG 28 H 0.24 0.14 0.52 -0.55 8.46 8.81 1whfA3 ARG 28 HA 0.27 0.29 0.76 -0.75 4.34 4.91 1whfA3 ARG 28 HB2 0.16 0.03 0.22 -0.04 1.90 2.26 1whfA3 ARG 28 HB3 0.17 -0.01 0.15 -0.04 1.80 2.06 1whfA3 ARG 28 HG2 0.64 0.04 -0.00 -0.04 1.67 2.31 1whfA3 ARG 28 HG3 0.28 0.20 -0.08 -0.04 1.67 2.03 1whfA3 ARG 28 HD2 0.06 -0.03 0.04 -0.04 3.22 3.25 1whfA3 ARG 28 HD3 0.19 -0.03 0.04 -0.04 3.22 3.37 1whfA3 VAL 30 H 0.15 0.07 -0.03 -0.55 8.24 7.89 1whfA3 VAL 30 HA -0.07 -0.00 0.24 -0.75 4.13 3.54 1whfA3 VAL 30 HB 0.04 -0.15 -0.01 -0.04 2.12 1.96 1whfA3 VAL 30 HG13 -0.59 -0.01 -0.21 -0.04 0.97 0.12 1whfA3 VAL 30 HG23 -0.07 -0.05 0.10 -0.04 0.95 0.90 1whfA3 PHE 31 H 0.22 0.38 -0.87 -0.55 8.34 7.53 1whfA3 PHE 31 HA -0.08 0.22 0.77 -0.75 4.62 4.78 1whfA3 PHE 31 HB2 -0.13 0.18 -0.10 -0.04 3.15 3.05 1whfA3 PHE 31 HB3 -0.16 -0.15 -0.26 -0.04 3.06 2.46 1whfA3 PHE 31 HD2 -0.16 -0.14 -0.42 -0.04 7.28 6.52 1whfA3 PHE 31 HE2 -0.15 -0.05 -0.09 -0.04 7.38 7.05 1whfA3 PHE 31 HZ -0.18 -0.22 -0.19 -0.04 7.32 6.68 1whfA3 ASP 33 H 0.10 0.15 0.09 -0.55 8.40 8.20 1whfA3 ASP 33 HA 0.03 -0.08 0.36 -0.75 4.63 4.19 1whfA3 ASP 33 HB2 0.12 0.08 0.01 -0.04 2.71 2.89 1whfA3 ASP 33 HB3 -0.01 -0.18 -0.03 -0.04 2.70 2.43 1whfA3 ALA 34 H 0.01 0.16 0.14 -0.55 8.40 8.16 1whfA3 ALA 34 HA 0.02 0.22 0.51 -0.75 4.34 4.34 1whfA3 ALA 34 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1whfA3 GLN 36 H -0.03 0.09 -0.07 -0.55 8.47 7.91 1whfA3 GLN 36 HA -0.09 -0.12 0.25 -0.75 4.36 3.65 1whfA3 GLN 36 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 1whfA3 GLN 36 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.93 1whfA3 GLN 36 HG2 -0.09 -0.07 -0.16 -0.04 2.40 2.03 1whfA3 GLN 36 HG3 -0.53 0.14 -0.71 -0.04 2.39 1.25 1whfA3 GLN 36 HE21 -2.46 0.12 -0.19 -0.04 6.97 4.41 1whfA3 GLN 36 HE22 -4.11 -0.02 -0.12 -0.04 7.69 3.40 1whfA3 THR 37 H -0.07 0.26 -1.05 -0.55 8.28 6.87 1whfA3 THR 37 HA -0.15 0.05 0.27 -0.75 4.39 3.81 1whfA3 THR 37 HB 0.08 -0.05 0.04 -0.04 4.32 4.35 1whfA3 THR 37 HG23 0.08 -0.02 0.10 -0.04 1.22 1.34 1whfA3 ASP 38 H 0.01 0.21 -0.09 -0.55 8.40 7.98 1whfA3 ASP 38 HA 0.21 0.09 0.41 -0.75 4.63 4.58 1whfA3 ASP 38 HB2 0.09 0.00 0.03 -0.04 2.71 2.79 1whfA3 ASP 38 HB3 0.04 0.05 0.11 -0.04 2.70 2.85 1whfA3 PHE 40 H -0.15 0.08 0.05 -0.55 8.34 7.78 1whfA3 PHE 40 HA -0.56 -0.22 0.32 -0.75 4.62 3.41 1whfA3 PHE 40 HB2 -0.74 -0.19 -0.01 -0.04 3.15 2.16 1whfA3 PHE 40 HB3 -1.58 0.10 -0.16 -0.04 3.06 1.37 1whfA3 PHE 40 HD2 -1.70 0.00 -0.13 -0.04 7.28 5.40 1whfA3 PHE 40 HE2 -0.18 -0.01 -0.06 -0.04 7.38 7.09 1whfA3 PHE 40 HZ -0.10 -0.09 -0.10 -0.04 7.32 7.00 1whfA3 TRP 41 H -0.37 0.41 -0.45 -0.55 7.97 7.01 1whfA3 TRP 41 HA 0.21 -0.01 0.57 -0.75 4.62 4.63 1whfA3 TRP 41 HB2 0.07 0.05 0.16 -0.04 3.23 3.47 1whfA3 TRP 41 HB3 0.09 -0.19 0.20 -0.04 3.23 3.30 1whfA3 TRP 41 HD1 0.04 -0.05 0.10 -0.04 7.22 7.27 1whfA3 TRP 41 HE1 -0.03 -0.08 -0.00 -0.04 10.20 10.05 1whfA3 TRP 41 HE3 0.40 -0.02 -0.11 -0.04 7.59 7.82 1whfA3 TRP 41 HZ2 -0.11 0.01 -0.43 -0.04 7.44 6.87 1whfA3 TRP 41 HZ3 0.44 -0.03 -0.08 -0.04 7.13 7.42 1whfA3 TRP 41 HH2 0.17 0.17 -0.04 -0.04 7.19 7.45 1whfA3 SER 42 H 0.33 0.14 0.14 -0.55 8.46 8.53 1whfA3 SER 42 HA 0.13 0.02 0.44 -0.75 4.49 4.32 1whfA3 SER 42 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 1whfA3 SER 42 HB3 0.15 0.24 -0.40 -0.04 3.93 3.88 1whfA3 LYS 43 H 0.07 0.75 0.10 -0.55 8.42 8.78 1whfA3 LYS 43 HA 0.05 0.12 0.60 -0.75 4.32 4.33 1whfA3 LYS 43 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1whfA3 LYS 43 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1whfA3 LYS 43 HG2 -0.03 0.04 -0.09 -0.04 1.46 1.33 1whfA3 LYS 43 HG3 -0.08 0.16 -0.33 -0.04 1.46 1.17 1whfA3 LYS 43 HD2 -0.12 0.02 -0.09 -0.04 1.69 1.46 1whfA3 LYS 43 HD3 -0.11 -0.11 -0.02 -0.04 1.68 1.39 1whfA3 LYS 43 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1whfA3 LYS 43 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1whfA3 TYR 44 H 0.20 0.05 -1.12 -0.55 8.29 6.87 1whfA3 TYR 44 HA -0.07 0.07 0.48 -0.75 4.56 4.29 1whfA3 TYR 44 HB2 0.13 0.20 0.18 -0.04 3.06 3.53 1whfA3 TYR 44 HB3 0.12 -0.05 0.08 -0.04 2.98 3.09 1whfA3 TYR 44 HD2 0.16 -0.12 -0.09 -0.04 7.15 7.06 1whfA3 TYR 44 HE2 -0.10 -0.09 -0.43 -0.04 6.85 6.19 1whfA3 LYS 45 H 0.11 0.29 -0.99 -0.55 8.42 7.28 1whfA3 LYS 45 HA 0.06 0.15 0.61 -0.75 4.32 4.39 1whfA3 LYS 45 HB2 0.03 0.00 0.16 -0.04 1.87 2.02 1whfA3 LYS 45 HB3 0.05 0.03 0.02 -0.04 1.79 1.85 1whfA3 LYS 45 HG2 0.05 0.00 -0.04 -0.04 1.46 1.42 1whfA3 LYS 45 HG3 0.04 0.03 -0.25 -0.04 1.46 1.24 1whfA3 LYS 45 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1whfA3 LYS 45 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1whfA3 LYS 45 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1whfA3 LYS 45 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1whfA3 ASP 46 H 0.18 0.11 -0.71 -0.55 8.40 7.43 1whfA3 ASP 46 HA 0.04 0.23 0.76 -0.75 4.63 4.90 1whfA3 ASP 46 HB2 0.02 0.07 0.05 -0.04 2.71 2.81 1whfA3 ASP 46 HB3 0.03 -0.15 -0.01 -0.04 2.70 2.54 1whfA3 GLY 47 H 0.10 0.23 -0.34 -0.55 8.43 7.87 1whfA3 GLY 47 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1whfA3 GLY 47 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 1whfA3 ASP 48 H 0.07 0.29 -0.16 -0.55 8.40 8.06 1whfA3 ASP 48 HA 0.24 0.02 0.18 -0.75 4.63 4.31 1whfA3 ASP 48 HB2 0.12 -0.10 0.20 -0.04 2.71 2.88 1whfA3 ASP 48 HB3 0.23 0.28 0.43 -0.04 2.70 3.60 1whfA3 GLN 49 H -0.01 0.13 0.00 -0.55 8.47 8.05 1whfA3 GLN 49 HA -0.15 0.11 0.31 -0.75 4.36 3.88 1whfA3 GLN 49 HB2 -0.04 -0.02 -0.13 -0.04 2.15 1.92 1whfA3 GLN 49 HB3 0.03 -0.00 -0.21 -0.04 2.02 1.80 1whfA3 GLN 49 HG2 0.10 0.47 -0.63 -0.04 2.40 2.29 1whfA3 GLN 49 HG3 0.06 0.12 -0.31 -0.04 2.39 2.21 1whfA3 GLN 49 HE21 -0.10 0.20 -0.31 -0.04 6.97 6.73 1whfA3 GLN 49 HE22 -0.32 0.01 -0.12 -0.04 7.69 7.21 1whfA3 CYS 50 H -0.16 0.22 0.35 -0.55 8.50 8.37 1whfA3 CYS 50 HA -0.31 -0.01 0.31 -0.75 4.58 3.82 1whfA3 CYS 50 HB2 -0.06 0.01 0.13 -0.04 2.97 3.01 1whfA3 CYS 50 HB3 -0.06 -0.02 -0.04 -0.04 2.97 2.81 1whfA3 GLU 51 H -0.09 -0.03 -1.30 -0.55 8.60 6.63 1whfA3 GLU 51 HA -0.05 -0.06 0.29 -0.75 4.29 3.72 1whfA3 GLU 51 HB2 -0.03 -0.01 -0.15 -0.04 2.09 1.86 1whfA3 GLU 51 HB3 -0.04 -0.01 -0.09 -0.04 1.99 1.81 1whfA3 GLU 51 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.12 1whfA3 GLU 51 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.15 1whfA3 GLY 52 H -0.02 0.06 0.16 -0.55 8.43 8.08 1whfA3 GLY 52 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1whfA3 GLY 52 HA3 -0.02 0.21 0.73 -0.51 4.01 4.41 1whfA3 HIS 53 H 0.00 0.42 -0.11 -0.55 8.41 8.17 1whfA3 HIS 53 HA -0.05 -0.04 0.35 -0.75 4.63 4.14 1whfA3 HIS 53 HB2 -0.02 -0.15 -0.20 -0.04 3.26 2.85 1whfA3 HIS 53 HB3 -0.02 0.22 0.39 -0.04 3.20 3.76 1whfA3 HIS 53 HD2 0.00 -0.06 0.04 -0.04 6.97 6.91 1whfA3 HIS 53 HE1 0.01 -0.10 -0.20 -0.04 7.75 7.41 1whfA3 PRO 54 HA -0.01 0.05 0.25 -0.51 4.44 4.22 1whfA3 PRO 54 HB2 0.22 -0.02 -0.14 -0.04 2.28 2.31 1whfA3 PRO 54 HB3 -0.11 0.00 -0.06 -0.04 2.02 1.81 1whfA3 PRO 54 HG2 -0.27 -0.04 0.01 -0.04 2.03 1.69 1whfA3 PRO 54 HG3 -0.71 0.17 -0.24 -0.04 2.03 1.21 1whfA3 PRO 54 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 1whfA3 PRO 54 HD3 -0.11 0.26 -0.17 -0.04 3.65 3.59 1whfA3 CYS 55 H 0.10 0.04 -0.15 -0.55 8.50 7.94 1whfA3 CYS 55 HA 0.01 0.02 0.60 -0.75 4.58 4.46 1whfA3 CYS 55 HB2 0.11 0.11 -0.20 -0.04 2.97 2.94 1whfA3 CYS 55 HB3 0.05 -0.12 0.04 -0.04 2.97 2.90 1whfA3 LEU 56 H -0.01 0.24 0.15 -0.55 8.37 8.21 1whfA3 LEU 56 HA -0.11 0.09 0.63 -0.75 4.35 4.21 1whfA3 LEU 56 HB2 -0.09 0.09 -0.07 -0.04 1.64 1.54 1whfA3 LEU 56 HB3 -0.03 -0.15 0.06 -0.04 1.64 1.47 1whfA3 LEU 56 HG -0.31 0.19 -0.27 -0.04 1.64 1.21 1whfA3 LEU 56 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.79 1whfA3 LEU 56 HD23 -0.55 0.01 0.16 -0.04 0.89 0.48 1whfA3 ASN 57 H 0.07 0.14 0.12 -0.55 8.53 8.31 1whfA3 ASN 57 HA 0.19 -0.00 0.37 -0.75 4.76 4.56 1whfA3 ASN 57 HB2 0.33 0.11 -0.12 -0.04 2.88 3.16 1whfA3 ASN 57 HB3 0.44 -0.09 0.18 -0.04 2.79 3.28 1whfA3 ASN 57 HD21 0.07 -0.18 0.15 -0.04 7.03 7.03 1whfA3 ASN 57 HD22 0.05 0.08 0.16 -0.04 7.74 7.99 1whfA3 GLN 58 H 0.16 0.06 -0.11 -0.55 8.47 8.04 1whfA3 GLN 58 HA 0.08 -0.00 0.22 -0.75 4.36 3.91 1whfA3 GLN 58 HB2 -0.09 0.10 0.10 -0.04 2.15 2.22 1whfA3 GLN 58 HB3 0.04 -0.04 0.10 -0.04 2.02 2.08 1whfA3 GLN 58 HG2 0.30 -0.23 -0.55 -0.04 2.40 1.88 1whfA3 GLN 58 HG3 0.37 0.04 -0.18 -0.04 2.39 2.57 1whfA3 GLN 58 HE21 0.08 -0.00 -0.01 -0.04 6.97 7.00 1whfA3 GLN 58 HE22 0.14 0.02 -0.03 -0.04 7.69 7.77 1whfA3 GLY 59 H 0.08 0.02 -0.77 -0.55 8.43 7.23 1whfA3 GLY 59 HA2 -0.09 0.10 0.77 -0.51 4.01 4.28 1whfA3 GLY 59 HA3 0.02 -0.05 0.31 -0.51 4.01 3.78 1whfA3 HIS 60 H 0.08 0.32 0.26 -0.55 8.41 8.53 1whfA3 HIS 60 HA 0.00 0.12 0.47 -0.75 4.63 4.47 1whfA3 HIS 60 HB2 -0.03 0.05 0.06 -0.04 3.26 3.30 1whfA3 HIS 60 HB3 -0.00 -0.05 -0.11 -0.04 3.20 2.99 1whfA3 HIS 60 HD2 -0.01 0.07 -0.03 -0.04 6.97 6.96 1whfA3 HIS 60 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1whfA3 CYS 61 H -0.70 0.14 0.05 -0.55 8.50 7.45 1whfA3 CYS 61 HA 0.02 0.19 0.97 -0.75 4.58 5.01 1whfA3 CYS 61 HB2 0.00 0.05 -0.09 -0.04 2.97 2.89 1whfA3 CYS 61 HB3 -0.13 -0.06 0.15 -0.04 2.97 2.89 1whfA3 LYS 62 H 0.05 0.35 -0.10 -0.55 8.42 8.15 1whfA3 LYS 62 HA 0.01 0.16 0.59 -0.75 4.32 4.32 1whfA3 LYS 62 HB2 0.05 -0.01 -0.07 -0.04 1.87 1.80 1whfA3 LYS 62 HB3 0.05 0.04 0.06 -0.04 1.79 1.89 1whfA3 LYS 62 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 1whfA3 LYS 62 HG3 0.08 -0.06 -0.23 -0.04 1.46 1.22 1whfA3 LYS 62 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 1whfA3 LYS 62 HD3 0.06 0.01 -0.06 -0.04 1.68 1.65 1whfA3 LYS 62 HE2 0.09 -0.02 -0.28 -0.04 2.99 2.75 1whfA3 LYS 62 HE3 0.06 0.05 -0.09 -0.04 2.99 2.96 1whfA3 GLY 64 H -0.00 -0.03 0.12 -0.55 8.43 7.97 1whfA3 GLY 64 HA2 0.06 -0.09 0.23 -0.51 4.01 3.70 1whfA3 GLY 64 HA3 0.03 -0.07 0.28 -0.51 4.01 3.73 1whfA3 ILE 65 H -0.29 -0.05 0.07 -0.55 8.25 7.44 1whfA3 ILE 65 HA -0.46 -0.04 0.26 -0.75 4.18 3.19 1whfA3 ILE 65 HB -0.39 -0.05 -0.32 -0.04 1.89 1.09 1whfA3 ILE 65 HG12 -1.60 -0.04 0.06 -0.04 1.49 -0.13 1whfA3 ILE 65 HG13 -0.70 0.13 0.07 -0.04 1.21 0.67 1whfA3 ILE 65 HG23 -0.22 -0.02 -0.08 -0.04 0.93 0.57 1whfA3 ILE 65 HD13 -1.05 -0.04 0.03 -0.04 0.88 -0.22 1whfA3 GLY 66 H -0.20 0.10 0.07 -0.55 8.43 7.85 1whfA3 GLY 66 HA2 -0.06 -0.01 0.41 -0.51 4.01 3.83 1whfA3 GLY 66 HA3 -0.06 0.05 0.42 -0.51 4.01 3.90 1whfA3 ASP 67 H -0.02 0.50 0.42 -0.55 8.40 8.75 1whfA3 ASP 67 HA 0.19 0.12 0.72 -0.75 4.63 4.91 1whfA3 ASP 67 HB2 -0.12 -0.06 0.17 -0.04 2.71 2.65 1whfA3 ASP 67 HB3 -0.03 -0.02 -0.11 -0.04 2.70 2.50 1whfA3 TYR 68 H -0.43 0.16 0.10 -0.55 8.29 7.56 1whfA3 TYR 68 HA -0.03 0.16 0.41 -0.75 4.56 4.34 1whfA3 TYR 68 HB2 -0.02 0.36 0.34 -0.04 3.06 3.70 1whfA3 TYR 68 HB3 -0.03 -0.07 -0.02 -0.04 2.98 2.82 1whfA3 TYR 68 HD2 -0.02 0.02 -0.18 -0.04 7.15 6.93 1whfA3 TYR 68 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.68 1whfA3 THR 69 H 0.20 0.64 0.23 -0.55 8.28 8.80 1whfA3 THR 69 HA -0.16 0.14 0.67 -0.75 4.39 4.29 1whfA3 THR 69 HB 0.00 0.07 0.06 -0.04 4.32 4.41 1whfA3 THR 69 HG23 -0.06 0.06 0.04 -0.04 1.22 1.22 1whfA3 CYS 70 H -0.00 0.20 0.17 -0.55 8.50 8.32 1whfA3 CYS 70 HA 0.07 0.13 0.80 -0.75 4.58 4.82 1whfA3 CYS 70 HB2 0.03 0.03 -0.02 -0.04 2.97 2.97 1whfA3 CYS 70 HB3 0.05 -0.08 0.14 -0.04 2.97 3.03 1whfA3 THR 71 H 0.04 0.38 0.09 -0.55 8.28 8.24 1whfA3 THR 71 HA 0.01 0.08 0.60 -0.75 4.39 4.32 1whfA3 THR 71 HB 0.05 -0.13 0.03 -0.04 4.32 4.23 1whfA3 THR 71 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1whfA3 CYS 72 H -0.02 0.15 0.12 -0.55 8.50 8.20 1whfA3 CYS 72 HA -0.12 0.21 0.85 -0.75 4.58 4.77 1whfA3 CYS 72 HB2 0.03 0.01 0.05 -0.04 2.97 3.01 1whfA3 CYS 72 HB3 0.12 -0.00 -0.02 -0.04 2.97 3.02 1whfA3 ALA 73 H -0.88 0.23 0.09 -0.55 8.40 7.29 1whfA3 ALA 73 HA -0.24 0.08 0.42 -0.75 4.34 3.84 1whfA3 ALA 73 HB3 -0.91 0.06 0.02 -0.04 1.41 0.53 1whfA3 GLU 74 H -0.00 0.15 0.10 -0.55 8.60 8.31 1whfA3 GLU 74 HA 0.12 0.07 0.65 -0.75 4.29 4.37 1whfA3 GLU 74 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 1whfA3 GLU 74 HB3 0.07 -0.00 0.23 -0.04 1.99 2.25 1whfA3 GLU 74 HG2 0.08 0.00 -0.06 -0.04 2.34 2.32 1whfA3 GLU 74 HG3 0.08 0.01 -0.08 -0.04 2.34 2.31 1whfA3 GLY 75 H 0.24 0.21 0.30 -0.55 8.43 8.63 1whfA3 GLY 75 HA2 0.06 0.03 0.24 -0.51 4.01 3.83 1whfA3 GLY 75 HA3 0.07 0.18 0.78 -0.51 4.01 4.53 1whfA3 PHE 76 H 0.40 0.14 0.18 -0.55 8.34 8.51 1whfA3 PHE 76 HA 0.03 0.12 1.02 -0.75 4.62 5.04 1whfA3 PHE 76 HB2 0.00 0.07 0.02 -0.04 3.15 3.20 1whfA3 PHE 76 HB3 -0.01 0.06 0.12 -0.04 3.06 3.19 1whfA3 PHE 76 HD2 0.01 -0.01 -0.47 -0.04 7.28 6.77 1whfA3 PHE 76 HE2 0.02 -0.01 -0.27 -0.04 7.38 7.07 1whfA3 PHE 76 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.16 1whfA3 GLU 77 H 0.08 0.31 -0.02 -0.55 8.60 8.43 1whfA3 GLU 77 HA 0.05 0.13 0.62 -0.75 4.29 4.34 1whfA3 GLU 77 HB2 0.18 0.24 -0.12 -0.04 2.09 2.34 1whfA3 GLU 77 HB3 0.35 -0.11 0.02 -0.04 1.99 2.21 1whfA3 GLU 77 HG2 0.09 0.27 0.14 -0.04 2.34 2.81 1whfA3 GLU 77 HG3 0.13 -0.01 -0.01 -0.04 2.34 2.40 1whfA3 GLY 78 H -0.07 0.18 0.11 -0.55 8.43 8.11 1whfA3 GLY 78 HA2 -0.57 0.10 0.38 -0.51 4.01 3.41 1whfA3 GLY 78 HA3 -1.29 0.02 0.67 -0.51 4.01 2.90 1whfA3 LYS 79 H -0.22 0.19 0.15 -0.55 8.42 7.99 1whfA3 LYS 79 HA -0.07 0.11 0.41 -0.75 4.32 4.01 1whfA3 LYS 79 HB2 -0.05 -0.03 0.17 -0.04 1.87 1.92 1whfA3 LYS 79 HB3 -0.05 0.09 0.00 -0.04 1.79 1.79 1whfA3 LYS 79 HG2 -0.02 0.05 0.00 -0.04 1.46 1.45 1whfA3 LYS 79 HG3 -0.04 0.02 0.10 -0.04 1.46 1.49 1whfA3 LYS 79 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 1whfA3 LYS 79 HD3 -0.02 0.03 0.02 -0.04 1.68 1.68 1whfA3 LYS 79 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 1whfA3 LYS 79 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1whfA3 ASN 80 H -0.19 -0.05 -0.26 -0.55 8.53 7.49 1whfA3 ASN 80 HA -0.03 0.24 0.80 -0.75 4.76 5.01 1whfA3 ASN 80 HB2 -0.10 -0.11 0.02 -0.04 2.88 2.65 1whfA3 ASN 80 HB3 -0.07 0.39 0.23 -0.04 2.79 3.31 1whfA3 ASN 80 HD21 -0.07 0.01 -0.01 -0.04 7.03 6.92 1whfA3 ASN 80 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.63 1whfA3 CYS 81 H -0.13 0.43 -0.71 -0.55 8.50 7.54 1whfA3 CYS 81 HA -0.00 -0.02 0.15 -0.75 4.58 3.95 1whfA3 CYS 81 HB2 0.11 0.39 -0.05 -0.04 2.97 3.39 1whfA3 CYS 81 HB3 0.25 -0.12 0.11 -0.04 2.97 3.17 1whfA3 GLU 82 H -0.25 -0.23 -0.74 -0.55 8.60 6.83 1whfA3 GLU 82 HA -0.03 0.04 0.25 -0.75 4.29 3.80 1whfA3 GLU 82 HB2 -0.18 -0.03 0.02 -0.04 2.09 1.86 1whfA3 GLU 82 HB3 -0.52 -0.09 0.01 -0.04 1.99 1.35 1whfA3 GLU 82 HG2 0.24 -0.01 -0.09 -0.04 2.34 2.43 1whfA3 GLU 82 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 1whfA3 PHE 83 H -0.64 0.20 -0.44 -0.55 8.34 6.91 1whfA3 PHE 83 HA -0.02 0.12 0.48 -0.75 4.62 4.44 1whfA3 PHE 83 HB2 -0.00 -0.12 -0.01 -0.04 3.15 2.98 1whfA3 PHE 83 HB3 -0.02 0.07 -0.07 -0.04 3.06 3.01 1whfA3 PHE 83 HD2 0.00 0.04 -0.26 -0.04 7.28 7.03 1whfA3 PHE 83 HE2 0.00 0.04 -0.03 -0.04 7.38 7.35 1whfA3 PHE 83 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1whfA3 SER 84 H 0.03 0.36 0.14 -0.55 8.46 8.44 1whfA3 SER 84 HA -0.40 -0.01 0.59 -0.75 4.49 3.91 1whfA3 SER 84 HB2 -0.44 0.09 0.12 -0.04 3.95 3.67 1whfA3 SER 84 HB3 -0.19 -0.02 0.18 -0.04 3.93 3.86 1whfA3 THR 85 H -0.12 0.16 0.24 -0.55 8.28 8.01 1whfA3 THR 85 HA -0.03 -0.03 0.25 -0.75 4.39 3.83 1whfA3 THR 85 HB 0.00 -0.06 0.03 -0.04 4.32 4.25 1whfA3 THR 85 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.95 1whfA3 ARG 86 H -0.29 0.30 -0.58 -0.55 8.46 7.33 1whfA3 ARG 86 HA -0.06 0.17 0.63 -0.75 4.34 4.32 1whfA3 ARG 86 HB2 -0.05 -0.02 0.06 -0.04 1.90 1.85 1whfA3 ARG 86 HB3 -0.08 -0.02 0.06 -0.04 1.80 1.72 1whfA3 ARG 86 HG2 -0.27 0.00 -0.04 -0.04 1.67 1.32 1whfA3 ARG 86 HG3 -0.52 0.02 -0.01 -0.04 1.67 1.11 1whfA3 ARG 86 HD2 -0.15 -0.00 -0.00 -0.04 3.22 3.03 1whfA3 ARG 86 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.14